data_17759 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H and 13C Chemical Shift Assignments of murine prion protein (residues 121-232) in its reduced state ; _BMRB_accession_number 17759 _BMRB_flat_file_name bmr17759.str _Entry_type original _Submission_date 2011-07-05 _Accession_date 2011-07-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schwalbe Harald . . 2 Schlepckow Kai . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 100 "13C chemical shifts" 301 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-14 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 17758 'mPrP(121-232) oxidized' stop_ _Original_release_date 2011-07-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The unfolded state of the murine prion protein and properties of single-point mutants related to human prion diseases ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20541558 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gerum Christian . . 2 Schlepckow Kai . . 3 Schwalbe Harald . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 401 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7 _Page_last 12 _Year 2010 _Details . loop_ _Keyword 'prion protein' 'unfolded state' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'murine prion protein (residues 121-232)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'murine prion protein (residues 121-232)' $mPrP(121-232) stop_ _System_molecular_weight . _System_physical_state denatured _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_mPrP(121-232) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mPrP(121-232) _Molecular_mass . _Mol_thiol_state 'all other bound' _Details 'Thiol groups of C179 and C214 have been methylated.' ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; GSVVGGLGGYMLGSAMSRPM IHFGNDWEDRYYRENMYRYP NQVYYRPVDQYSNQNNFVHD XVNITIKQHTVTTTTKGENF TETDVKMMERVVEQMXVTQY QKESQAYYDGRRSS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . GLY 2 . SER 3 121 VAL 4 122 VAL 5 123 GLY 6 124 GLY 7 125 LEU 8 126 GLY 9 127 GLY 10 128 TYR 11 129 MET 12 130 LEU 13 131 GLY 14 132 SER 15 133 ALA 16 134 MET 17 135 SER 18 136 ARG 19 137 PRO 20 138 MET 21 139 ILE 22 140 HIS 23 141 PHE 24 142 GLY 25 143 ASN 26 144 ASP 27 145 TRP 28 146 GLU 29 147 ASP 30 148 ARG 31 149 TYR 32 150 TYR 33 151 ARG 34 152 GLU 35 153 ASN 36 154 MET 37 155 TYR 38 156 ARG 39 157 TYR 40 158 PRO 41 159 ASN 42 160 GLN 43 161 VAL 44 162 TYR 45 163 TYR 46 164 ARG 47 165 PRO 48 166 VAL 49 167 ASP 50 168 GLN 51 169 TYR 52 170 SER 53 171 ASN 54 172 GLN 55 173 ASN 56 174 ASN 57 175 PHE 58 176 VAL 59 177 HIS 60 178 ASP 61 179 SMC 62 180 VAL 63 181 ASN 64 182 ILE 65 183 THR 66 184 ILE 67 185 LYS 68 186 GLN 69 187 HIS 70 188 THR 71 189 VAL 72 190 THR 73 191 THR 74 192 THR 75 193 THR 76 194 LYS 77 195 GLY 78 196 GLU 79 197 ASN 80 198 PHE 81 199 THR 82 200 GLU 83 201 THR 84 202 ASP 85 203 VAL 86 204 LYS 87 205 MET 88 206 MET 89 207 GLU 90 208 ARG 91 209 VAL 92 210 VAL 93 211 GLU 94 212 GLN 95 213 MET 96 214 SMC 97 215 VAL 98 216 THR 99 217 GLN 100 218 TYR 101 219 GLN 102 220 LYS 103 221 GLU 104 222 SER 105 223 GLN 106 224 ALA 107 225 TYR 108 226 TYR 109 227 ASP 110 228 GLY 111 229 ARG 112 230 ARG 113 231 SER 114 232 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_SMC _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common S-METHYLCYSTEINE _BMRB_code SMC _PDB_code SMC _Standard_residue_derivative . _Molecular_mass 135.185 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? SG SG S . 0 . ? CS CS C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HCS1 HCS1 H . 0 . ? HCS2 HCS2 H . 0 . ? HCS3 HCS3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB SG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING SG CS ? ? SING CS HCS1 ? ? SING CS HCS2 ? ? SING CS HCS3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $mPrP(121-232) Mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $mPrP(121-232) 'recombinant technology' . Escherichia coli . 'pRSET A' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '8M urea pH 2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $mPrP(121-232) . mM 0.2 0.5 '[U-13C; U-15N]' TSP 1 mM . . 'natural abundance' urea 8 M . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNN_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNN' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 2.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Chemical shift referencing was done using TSP as DSS caused aggregation of hPrP(121-230).' loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144954 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.0 stop_ save_ ################################### # 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D HN(CA)CO' '3D HNN' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'murine prion protein (residues 121-232)' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 121 3 VAL H H 8.347 0.05 1 2 121 3 VAL C C 172.184 0.2 1 3 121 3 VAL CA C 62.574 0.2 1 4 121 3 VAL CB C 32.778 0.2 1 5 122 4 VAL H H 8.215 0.05 1 6 122 4 VAL C C 172.556 0.2 1 7 122 4 VAL CA C 62.623 0.2 1 8 122 4 VAL CB C 32.667 0.2 1 9 123 5 GLY H H 8.431 0.05 1 10 123 5 GLY C C 170.422 0.2 1 11 123 5 GLY CA C 45.28 0.2 1 12 124 6 GLY H H 8.226 0.05 1 13 124 6 GLY C C 170.186 0.2 1 14 124 6 GLY CA C 45.274 0.2 1 15 125 7 LEU H H 8.26 0.05 1 16 125 7 LEU C C 173.968 0.2 1 17 125 7 LEU CA C 55.481 0.2 1 18 125 7 LEU CB C 42.49 0.2 1 19 126 8 GLY H H 8.46 0.05 1 20 126 8 GLY C C 170.446 0.2 1 21 126 8 GLY CA C 45.359 0.2 1 22 127 9 GLY H H 8.209 0.05 1 23 127 9 GLY C C 169.802 0.2 1 24 127 9 GLY CA C 45.274 0.2 1 25 128 10 TYR H H 8.153 0.05 1 26 128 10 TYR C C 171.91 0.2 1 27 128 10 TYR CA C 58.317 0.2 1 28 128 10 TYR CB C 38.804 0.2 1 29 129 11 MET H H 8.599 0.05 1 30 129 11 MET C C 169.931 0.2 1 31 129 11 MET CA C 54.255 0.2 1 32 129 11 MET CB C 28.287 0.2 1 33 130 12 LEU H H 8.395 0.05 1 34 130 12 LEU C C 173.715 0.2 1 35 130 12 LEU CA C 55.56 0.2 1 36 130 12 LEU CB C 42.557 0.2 1 37 131 13 GLY H H 8.505 0.05 1 38 131 13 GLY C C 169.977 0.2 1 39 131 13 GLY CA C 45.27 0.2 1 40 132 14 SER H H 8.242 0.05 1 41 132 14 SER C C 170.546 0.2 1 42 132 14 SER CA C 58.359 0.2 1 43 132 14 SER CB C 64.301 0.2 1 44 133 15 ALA H H 8.457 0.05 1 45 133 15 ALA C C 173.86 0.2 1 46 133 15 ALA CA C 52.806 0.2 1 47 133 15 ALA CB C 19.058 0.2 1 48 134 16 MET H H 8.586 0.05 1 49 134 16 MET C C 170.479 0.2 1 50 134 16 MET CA C 54.556 0.2 1 51 134 16 MET CB C 28.41 0.2 1 52 135 17 SER H H 8.43 0.05 1 53 135 17 SER C C 169.984 0.2 1 54 135 17 SER CA C 58.409 0.2 1 55 135 17 SER CB C 64.274 0.2 1 56 136 18 ARG H H 8.514 0.05 1 57 136 18 ARG C C 170.118 0.2 1 58 136 18 ARG CA C 54.232 0.2 1 59 136 18 ARG CB C 30.176 0.2 1 60 137 19 PRO C C 172.797 0.2 1 61 137 19 PRO CA C 63.261 0.2 1 62 137 19 PRO CB C 32.075 0.2 1 63 138 20 MET H H 8.778 0.05 1 64 138 20 MET C C 170.329 0.2 1 65 138 20 MET CA C 54.311 0.2 1 66 138 20 MET CB C 28.268 0.2 1 67 139 21 ILE H H 8.303 0.05 1 68 139 21 ILE C C 171.546 0.2 1 69 139 21 ILE CA C 61.228 0.2 1 70 139 21 ILE CB C 38.927 0.2 1 71 140 22 HIS H H 8.549 0.05 1 72 140 22 HIS C C 169.747 0.2 1 73 140 22 HIS CA C 54.929 0.2 1 74 140 22 HIS CB C 29.185 0.2 1 75 141 23 PHE H H 8.449 0.05 1 76 141 23 PHE C C 171.963 0.2 1 77 141 23 PHE CA C 58.014 0.2 1 78 141 23 PHE CB C 39.939 0.2 1 79 142 24 GLY H H 8.424 0.05 1 80 142 24 GLY C C 169.592 0.2 1 81 142 24 GLY CA C 45.231 0.2 1 82 143 25 ASN H H 8.355 0.05 1 83 143 25 ASN C C 171.223 0.2 1 84 143 25 ASN CA C 53.315 0.2 1 85 143 25 ASN CB C 38.857 0.2 1 86 144 26 ASP H H 8.498 0.05 1 87 144 26 ASP C C 171.099 0.2 1 88 144 26 ASP CA C 53.12 0.2 1 89 144 26 ASP CB C 37.775 0.2 1 90 145 27 TRP H H 8.047 0.05 1 91 145 27 TRP C C 172.373 0.2 1 92 145 27 TRP CA C 58.038 0.2 1 93 145 27 TRP CB C 29.137 0.2 1 94 146 28 GLU H H 8.021 0.05 1 95 146 28 GLU C C 171.677 0.2 1 96 146 28 GLU CA C 56.452 0.2 1 97 146 28 GLU CB C 28.545 0.2 1 98 147 29 ASP H H 8.193 0.05 1 99 147 29 ASP C C 171.021 0.2 1 100 147 29 ASP CA C 53.053 0.2 1 101 147 29 ASP CB C 37.99 0.2 1 102 148 30 ARG H H 8.099 0.05 1 103 148 30 ARG C C 171.701 0.2 1 104 148 30 ARG CA C 56.811 0.2 1 105 148 30 ARG CB C 30.575 0.2 1 106 149 31 TYR H H 8.047 0.05 1 107 149 31 TYR C C 171.427 0.2 1 108 149 31 TYR CA C 58.125 0.2 1 109 149 31 TYR CB C 38.747 0.2 1 110 150 32 TYR H H 8.035 0.05 1 111 150 32 TYR C C 171.413 0.2 1 112 150 32 TYR CA C 58.159 0.2 1 113 150 32 TYR CB C 38.888 0.2 1 114 151 33 ARG H H 8.233 0.05 1 115 151 33 ARG C C 171.856 0.2 1 116 151 33 ARG CA C 56.156 0.2 1 117 151 33 ARG CB C 30.84 0.2 1 118 152 34 GLU H H 8.287 0.05 1 119 152 34 GLU C C 171.766 0.2 1 120 152 34 GLU CA C 55.83 0.2 1 121 152 34 GLU CB C 28.77 0.2 1 122 153 35 ASN H H 8.495 0.05 1 123 153 35 ASN C C 171.244 0.2 1 124 153 35 ASN CA C 53.548 0.2 1 125 153 35 ASN CB C 38.829 0.2 1 126 154 36 MET H H 8.556 0.05 1 127 154 36 MET C C 169.907 0.2 1 128 154 36 MET CA C 54.629 0.2 1 129 154 36 MET CB C 28.22 0.2 1 130 158 40 PRO C C 172.466 0.2 1 131 159 41 ASN H H 8.438 0.05 1 132 159 41 ASN C C 171.085 0.2 1 133 159 41 ASN CA C 53.597 0.2 1 134 159 41 ASN CB C 38.673 0.2 1 135 160 42 GLN H H 8.268 0.05 1 136 160 42 GLN C C 171.396 0.2 1 137 160 42 GLN CA C 55.917 0.2 1 138 160 42 GLN CB C 29.662 0.2 1 139 161 43 VAL H H 8.101 0.05 1 140 161 43 VAL C C 171.379 0.2 1 141 161 43 VAL CA C 62.499 0.2 1 142 161 43 VAL CB C 32.836 0.2 1 143 162 44 TYR H H 8.221 0.05 1 144 162 44 TYR C C 171.043 0.2 1 145 162 44 TYR CA C 57.686 0.2 1 146 162 44 TYR CB C 39.142 0.2 1 147 163 45 TYR H H 8.19 0.05 1 148 163 45 TYR C C 170.806 0.2 1 149 163 45 TYR CA C 57.736 0.2 1 150 163 45 TYR CB C 39.155 0.2 1 151 164 46 ARG H H 8.204 0.05 1 152 164 46 ARG C C 171.282 0.2 1 153 164 46 ARG CA C 55.786 0.2 1 154 164 46 ARG CB C 31.162 0.2 1 155 165 47 PRO C C 172.675 0.2 1 156 166 48 VAL H H 8.226 0.05 1 157 166 48 VAL C C 171.964 0.2 1 158 166 48 VAL CA C 62.731 0.2 1 159 166 48 VAL CB C 32.586 0.2 1 160 167 49 ASP H H 8.517 0.05 1 161 167 49 ASP C C 170.85 0.2 1 162 167 49 ASP CA C 52.733 0.2 1 163 167 49 ASP CB C 38.138 0.2 1 164 168 50 GLN H H 8.384 0.05 1 165 168 50 GLN C C 171.437 0.2 1 166 168 50 GLN CA C 56.282 0.2 1 167 168 50 GLN CB C 29.348 0.2 1 168 169 51 TYR H H 8.167 0.05 1 169 169 51 TYR C C 171.805 0.2 1 170 169 51 TYR CA C 58.024 0.2 1 171 169 51 TYR CB C 38.673 0.2 1 172 170 52 SER H H 8.21 0.05 1 173 170 52 SER C C 170.209 0.2 1 174 170 52 SER CA C 58.258 0.2 1 175 170 52 SER CB C 64.185 0.2 1 176 171 53 ASN H H 8.485 0.05 1 177 171 53 ASN C C 170.207 0.2 1 178 171 53 ASN CA C 53.207 0.2 1 179 171 53 ASN CB C 38.42 0.2 1 180 172 54 GLN H H 8.349 0.05 1 181 172 54 GLN C C 171.673 0.2 1 182 172 54 GLN CA C 56.362 0.2 1 183 172 54 GLN CB C 29.222 0.2 1 184 173 55 ASN H H 8.413 0.05 1 185 173 55 ASN C C 170.818 0.2 1 186 173 55 ASN CA C 53.392 0.2 1 187 173 55 ASN CB C 38.794 0.2 1 188 174 56 ASN H H 8.288 0.05 1 189 174 56 ASN C C 170.748 0.2 1 190 174 56 ASN CA C 53.329 0.2 1 191 174 56 ASN CB C 38.751 0.2 1 192 175 57 PHE H H 8.473 0.05 1 193 175 57 PHE C C 170.268 0.2 1 194 175 57 PHE CA C 58.565 0.2 1 195 175 57 PHE CB C 28.093 0.2 1 196 176 58 VAL H H 8.211 0.05 1 197 176 58 VAL C C 171.51 0.2 1 198 176 58 VAL CA C 62.497 0.2 1 199 176 58 VAL CB C 32.812 0.2 1 200 180 62 VAL CA C 62.569 0.2 1 201 180 62 VAL CB C 32.842 0.2 1 202 181 63 ASN H H 8.612 0.05 1 203 181 63 ASN C C 170.862 0.2 1 204 181 63 ASN CA C 53.072 0.2 1 205 181 63 ASN CB C 38.997 0.2 1 206 182 64 ILE H H 8.161 0.05 1 207 182 64 ILE C C 172.103 0.2 1 208 182 64 ILE CA C 61.225 0.2 1 209 182 64 ILE CB C 38.921 0.2 1 210 183 65 THR H H 8.316 0.05 1 211 183 65 THR C C 170.307 0.2 1 212 183 65 THR CA C 62.272 0.2 1 213 183 65 THR CB C 70.092 0.2 1 214 184 66 ILE H H 8.208 0.05 1 215 184 66 ILE C C 171.966 0.2 1 216 184 66 ILE CA C 61.128 0.2 1 217 184 66 ILE CB C 38.683 0.2 1 218 185 67 LYS H H 8.436 0.05 1 219 185 67 LYS C C 172.319 0.2 1 220 185 67 LYS CA C 56.391 0.2 1 221 185 67 LYS CB C 32.948 0.2 1 222 186 68 GLN H H 8.47 0.05 1 223 186 68 GLN C C 171.827 0.2 1 224 186 68 GLN CA C 55.962 0.2 1 225 186 68 GLN CB C 29.714 0.2 1 226 187 69 HIS H H 8.553 0.05 1 227 187 69 HIS C C 172.056 0.2 1 228 187 69 HIS CA C 55.933 0.2 1 229 187 69 HIS CB C 29.173 0.2 1 230 188 70 THR H H 8.386 0.05 1 231 188 70 THR C C 170.405 0.2 1 232 188 70 THR CA C 62.216 0.2 1 233 188 70 THR CB C 70.322 0.2 1 234 189 71 VAL H H 8.399 0.05 1 235 189 71 VAL C C 172.152 0.2 1 236 189 71 VAL CA C 62.347 0.2 1 237 189 71 VAL CB C 32.929 0.2 1 238 190 72 THR H H 8.372 0.05 1 239 190 72 THR C C 170.637 0.2 1 240 190 72 THR CA C 61.974 0.2 1 241 190 72 THR CB C 70.179 0.2 1 242 191 73 THR H H 8.273 0.05 1 243 191 73 THR C C 170.686 0.2 1 244 191 73 THR CA C 61.677 0.2 1 245 191 73 THR CB C 70.21 0.2 1 246 192 74 THR H H 8.297 0.05 1 247 192 74 THR C C 170.618 0.2 1 248 192 74 THR CA C 61.734 0.2 1 249 192 74 THR CB C 70.193 0.2 1 250 193 75 THR H H 8.239 0.05 1 251 193 75 THR C C 170.568 0.2 1 252 193 75 THR CA C 61.933 0.2 1 253 193 75 THR CB C 70.121 0.2 1 254 194 76 LYS H H 8.381 0.05 1 255 194 76 LYS C C 172.877 0.2 1 256 194 76 LYS CA C 56.875 0.2 1 257 194 76 LYS CB C 33.034 0.2 1 258 195 77 GLY H H 8.413 0.05 1 259 195 77 GLY C C 169.892 0.2 1 260 195 77 GLY CA C 45.272 0.2 1 261 196 78 GLU H H 8.194 0.05 1 262 196 78 GLU C C 171.506 0.2 1 263 196 78 GLU CA C 55.659 0.2 1 264 196 78 GLU CB C 28.951 0.2 1 265 197 79 ASN H H 8.487 0.05 1 266 197 79 ASN C C 170.838 0.2 1 267 197 79 ASN CA C 53.018 0.2 1 268 197 79 ASN CB C 38.864 0.2 1 269 198 80 PHE H H 8.275 0.05 1 270 198 80 PHE C C 171.797 0.2 1 271 198 80 PHE CA C 58.135 0.2 1 272 198 80 PHE CB C 39.435 0.2 1 273 199 81 THR H H 8.18 0.05 1 274 199 81 THR C C 170.35 0.2 1 275 199 81 THR CA C 62.237 0.2 1 276 199 81 THR CB C 70.182 0.2 1 277 200 82 GLU H H 8.358 0.05 1 278 200 82 GLU C C 172.023 0.2 1 279 200 82 GLU CA C 55.875 0.2 1 280 200 82 GLU CB C 28.789 0.2 1 281 201 83 THR H H 8.205 0.05 1 282 201 83 THR C C 170.189 0.2 1 283 201 83 THR CA C 62.21 0.2 1 284 201 83 THR CB C 70.03 0.2 1 285 202 84 ASP H H 8.491 0.05 1 286 202 84 ASP C C 170.858 0.2 1 287 202 84 ASP CA C 53.114 0.2 1 288 202 84 ASP CB C 38.355 0.2 1 289 203 85 VAL H H 8.047 0.05 1 290 203 85 VAL C C 172.083 0.2 1 291 203 85 VAL CA C 62.564 0.2 1 292 203 85 VAL CB C 32.669 0.2 1 293 204 86 LYS H H 8.402 0.05 1 294 204 86 LYS C C 172.832 0.2 1 295 204 86 LYS CA C 56.719 0.2 1 296 204 86 LYS CB C 32.842 0.2 1 297 205 87 MET H H 8.742 0.05 1 298 205 87 MET C C 170.675 0.2 1 299 205 87 MET CA C 54.797 0.2 1 300 205 87 MET CB C 28.492 0.2 1 301 206 88 MET H H 8.94 0.05 1 302 206 88 MET C C 170.344 0.2 1 303 206 88 MET CA C 54.956 0.2 1 304 206 88 MET CB C 28.401 0.2 1 305 207 89 GLU CA C 55.663 0.2 1 306 207 89 GLU CB C 28.845 0.2 1 307 208 90 ARG H H 8.586 0.05 1 308 208 90 ARG C C 171.985 0.2 1 309 208 90 ARG CA C 56.341 0.2 1 310 208 90 ARG CB C 30.946 0.2 1 311 209 91 VAL H H 8.36 0.05 1 312 209 91 VAL C C 171.949 0.2 1 313 209 91 VAL CA C 62.429 0.2 1 314 209 91 VAL CB C 32.945 0.2 1 315 210 92 VAL H H 8.34 0.05 1 316 210 92 VAL C C 171.908 0.2 1 317 210 92 VAL CA C 62.426 0.2 1 318 210 92 VAL CB C 32.797 0.2 1 319 211 93 GLU H H 8.483 0.05 1 320 211 93 GLU C C 171.841 0.2 1 321 211 93 GLU CA C 55.536 0.2 1 322 211 93 GLU CB C 28.79 0.2 1 323 212 94 GLN H H 8.746 0.05 1 324 212 94 GLN C C 170.406 0.2 1 325 212 94 GLN CA C 55.552 0.2 1 326 212 94 GLN CB C 29.047 0.2 1 327 214 96 SMC HA H 8.642 0.05 1 328 214 96 SMC C C 170.467 0.2 1 329 214 96 SMC CA C 58.606 0.2 1 330 214 96 SMC CB C 28.266 0.2 1 331 215 97 VAL H H 8.431 0.05 1 332 215 97 VAL C C 172.218 0.2 1 333 215 97 VAL CA C 62.602 0.2 1 334 215 97 VAL CB C 32.77 0.2 1 335 216 98 THR H H 8.247 0.05 1 336 216 98 THR C C 170.26 0.2 1 337 216 98 THR CA C 62.284 0.2 1 338 216 98 THR CB C 70.099 0.2 1 339 217 99 GLN H H 8.396 0.05 1 340 217 99 GLN C C 171.509 0.2 1 341 217 99 GLN CA C 55.873 0.2 1 342 217 99 GLN CB C 29.496 0.2 1 343 218 100 TYR H H 8.229 0.05 1 344 218 100 TYR C C 171.782 0.2 1 345 218 100 TYR CA C 58.269 0.2 1 346 218 100 TYR CB C 38.72 0.2 1 347 219 101 GLN H H 8.341 0.05 1 348 219 101 GLN C C 171.728 0.2 1 349 219 101 GLN CA C 55.803 0.2 1 350 219 101 GLN CB C 29.608 0.2 1 351 220 102 LYS H H 8.366 0.05 1 352 220 102 LYS C C 172.604 0.2 1 353 220 102 LYS CA C 56.794 0.2 1 354 220 102 LYS CB C 32.959 0.2 1 355 221 103 GLU H H 8.43 0.05 1 356 221 103 GLU C C 172.065 0.2 1 357 221 103 GLU CA C 55.712 0.2 1 358 221 103 GLU CB C 28.823 0.2 1 359 222 104 SER H H 8.388 0.05 1 360 222 104 SER C C 170.528 0.2 1 361 222 104 SER CA C 58.492 0.2 1 362 222 104 SER CB C 64.132 0.2 1 363 223 105 GLN H H 8.445 0.05 1 364 223 105 GLN C C 171.654 0.2 1 365 223 105 GLN CA C 56.158 0.2 1 366 223 105 GLN CB C 29.395 0.2 1 367 224 106 ALA H H 8.224 0.05 1 368 224 106 ALA C C 173.313 0.2 1 369 224 106 ALA CA C 52.72 0.2 1 370 224 106 ALA CB C 19.14 0.2 1 371 225 107 TYR H H 8.041 0.05 1 372 225 107 TYR C C 171.582 0.2 1 373 225 107 TYR CA C 58.237 0.2 1 374 225 107 TYR CB C 39.005 0.2 1 375 226 108 TYR H H 8.15 0.05 1 376 226 108 TYR C C 171.416 0.2 1 377 226 108 TYR CA C 58.24 0.2 1 378 226 108 TYR CB C 38.937 0.2 1 379 227 109 ASP H H 8.353 0.05 1 380 227 109 ASP C C 171.208 0.2 1 381 227 109 ASP CA C 52.724 0.2 1 382 227 109 ASP CB C 38.616 0.2 1 383 228 110 GLY H H 7.644 0.05 1 384 228 110 GLY C C 169.658 0.2 1 385 228 110 GLY CA C 45.414 0.2 1 386 229 111 ARG H H 8.082 0.05 1 387 229 111 ARG C C 172.32 0.2 1 388 229 111 ARG CA C 56.186 0.2 1 389 229 111 ARG CB C 31.026 0.2 1 390 230 112 ARG H H 8.529 0.05 1 391 230 112 ARG C C 172.325 0.2 1 392 230 112 ARG CA C 56.284 0.2 1 393 230 112 ARG CB C 31.011 0.2 1 394 231 113 SER H H 8.46 0.05 1 395 231 113 SER C C 170.161 0.2 1 396 231 113 SER CA C 58.436 0.2 1 397 231 113 SER CB C 64.237 0.2 1 398 232 114 SER H H 8.358 0.05 1 399 232 114 SER C C 172.37 0.2 1 400 232 114 SER CA C 58.232 0.2 1 401 232 114 SER CB C 64.193 0.2 1 stop_ save_