data_17757 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H and 13C Chemical Shift Assignments of human prion protein (residues 121-230) in its reduced state ; _BMRB_accession_number 17757 _BMRB_flat_file_name bmr17757.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" 174 "13C chemical shifts" 257 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-14 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 17756 'HuPrP(121-230) oxidized' stop_ _Original_release_date 2011-07-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Unfolded-state Structure and Dynamics Influence Fibril Formation of Human Prion Protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19882604 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gerum Christian . . 2 Silvers Robert . . 3 Wirmer-Bartoschek Julia . . 4 Schwalbe Harald . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed.' _Journal_volume 48 _Journal_issue 50 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9452 _Page_last 9456 _Year 2009 _Details . loop_ _Keyword 'prion protein' 'unfolded state' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human prion protein (residues 121-230)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human prion protein (residues 121-230)' $hPrP(121-230) 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_hPrP(121-230) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hPrP(121-230) _Molecular_mass . _Mol_thiol_state 'all other bound' _Details 'Thiol groups of C179 and C214 have been methylated.' ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; GHMVVGGLGGYMLGSAMSRP IIHFGSDYEDRYYRENMHRY PNQVYYRPMDEYSNQNNFVH DXVNITIKQHTVTTTTKGEN FTETDVKMMERVVEQMXITQ YERESQAYYQRGS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . GLY 2 . HIS 3 . MET 4 121 VAL 5 122 VAL 6 123 GLY 7 124 GLY 8 125 LEU 9 126 GLY 10 127 GLY 11 128 TYR 12 129 MET 13 130 LEU 14 131 GLY 15 132 SER 16 133 ALA 17 134 MET 18 135 SER 19 136 ARG 20 137 PRO 21 138 ILE 22 139 ILE 23 140 HIS 24 141 PHE 25 142 GLY 26 143 SER 27 144 ASP 28 145 TYR 29 146 GLU 30 147 ASP 31 148 ARG 32 149 TYR 33 150 TYR 34 151 ARG 35 152 GLU 36 153 ASN 37 154 MET 38 155 HIS 39 156 ARG 40 157 TYR 41 158 PRO 42 159 ASN 43 160 GLN 44 161 VAL 45 162 TYR 46 163 TYR 47 164 ARG 48 165 PRO 49 166 MET 50 167 ASP 51 168 GLU 52 169 TYR 53 170 SER 54 171 ASN 55 172 GLN 56 173 ASN 57 174 ASN 58 175 PHE 59 176 VAL 60 177 HIS 61 178 ASP 62 179 SMC 63 180 VAL 64 181 ASN 65 182 ILE 66 183 THR 67 184 ILE 68 185 LYS 69 186 GLN 70 187 HIS 71 188 THR 72 189 VAL 73 190 THR 74 191 THR 75 192 THR 76 193 THR 77 194 LYS 78 195 GLY 79 196 GLU 80 197 ASN 81 198 PHE 82 199 THR 83 200 GLU 84 201 THR 85 202 ASP 86 203 VAL 87 204 LYS 88 205 MET 89 206 MET 90 207 GLU 91 208 ARG 92 209 VAL 93 210 VAL 94 211 GLU 95 212 GLN 96 213 MET 97 214 SMC 98 215 ILE 99 216 THR 100 217 GLN 101 218 TYR 102 219 GLU 103 220 ARG 104 221 GLU 105 222 SER 106 223 GLN 107 224 ALA 108 225 TYR 109 226 TYR 110 227 GLN 111 228 ARG 112 229 GLY 113 230 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 $hPrP(121-230) Human 9606 Eukaryota Metazoa Homo sapiens 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 $hPrP(121-230) 'recombinant technology' . Escherichia coli . pJC40(TEV) 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 $hPrP(121-230) . 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 'human prion protein (residues 121-230)' _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 4 VAL H H 8.569 0.05 1 2 121 4 VAL HA H 4.179 0.05 1 3 121 4 VAL C C 176.117 0.2 1 4 121 4 VAL CA C 62.516 0.2 1 5 121 4 VAL CB C 32.919 0.2 1 6 122 5 VAL H H 8.357 0.05 1 7 122 5 VAL HA H 4.179 0.05 1 8 122 5 VAL C C 176.444 0.2 1 9 122 5 VAL CA C 62.436 0.2 1 10 122 5 VAL CB C 32.929 0.2 1 11 123 6 GLY H H 8.471 0.05 1 12 123 6 GLY HA2 H 3.984 0.05 2 13 123 6 GLY HA3 H 3.984 0.05 2 14 123 6 GLY C C 174.406 0.2 1 15 123 6 GLY CA C 45.134 0.2 1 16 124 7 GLY H H 8.244 0.05 1 17 124 7 GLY HA2 H 3.988 0.05 2 18 124 7 GLY HA3 H 3.988 0.05 2 19 124 7 GLY C C 174.258 0.2 1 20 124 7 GLY CA C 45.225 0.2 1 21 125 8 LEU H H 8.258 0.05 1 22 125 8 LEU HA H 4.395 0.05 1 23 125 8 LEU C C 178.074 0.2 1 24 125 8 LEU CA C 55.408 0.2 1 25 125 8 LEU CB C 42.474 0.2 1 26 126 9 GLY H H 8.462 0.05 1 27 126 9 GLY HA2 H 3.974 0.05 2 28 126 9 GLY HA3 H 3.974 0.05 2 29 126 9 GLY C C 174.497 0.2 1 30 126 9 GLY CA C 45.348 0.2 1 31 127 10 GLY H H 8.235 0.05 1 32 127 10 GLY HA2 H 3.95 0.05 2 33 127 10 GLY HA3 H 3.95 0.05 2 34 127 10 GLY C C 173.87 0.2 1 35 127 10 GLY CA C 45.227 0.2 1 36 128 11 TYR H H 8.138 0.05 1 37 128 11 TYR HA H 4.534 0.05 1 38 128 11 TYR C C 175.969 0.2 1 39 128 11 TYR CA C 58.141 0.2 1 40 128 11 TYR CB C 38.895 0.2 1 41 129 12 MET HA H 4.527 0.05 1 42 130 13 LEU C C 177.781 0.2 1 43 130 13 LEU CA C 55.551 0.2 1 44 130 13 LEU CB C 42.53 0.2 1 45 131 14 GLY H H 8.509 0.05 1 46 131 14 GLY HA2 H 3.994 0.05 2 47 131 14 GLY HA3 H 3.994 0.05 2 48 131 14 GLY C C 174.031 0.2 1 49 131 14 GLY CA C 45.195 0.2 1 50 132 15 SER H H 8.241 0.05 1 51 132 15 SER HA H 4.497 0.05 1 52 132 15 SER C C 174.578 0.2 1 53 132 15 SER CA C 58.261 0.2 1 54 132 15 SER CB C 64.217 0.2 1 55 133 16 ALA H H 8.461 0.05 1 56 133 16 ALA HA H 4.321 0.05 1 57 133 16 ALA C C 177.926 0.2 1 58 133 16 ALA CA C 52.854 0.2 1 59 133 16 ALA CB C 19.099 0.2 1 60 134 17 MET HA H 4.632 0.05 1 61 135 18 SER H H 8.456 0.05 1 62 135 18 SER HA H 4.477 0.05 1 63 135 18 SER C C 174.013 0.2 1 64 135 18 SER CA C 58.451 0.2 1 65 135 18 SER CB C 64.125 0.2 1 66 136 19 ARG H H 8.467 0.05 1 67 136 19 ARG HA H 4.632 0.05 1 68 136 19 ARG C C 174.123 0.2 1 69 136 19 ARG CA C 54.279 0.2 1 70 136 19 ARG CB C 30.3 0.2 1 71 137 20 PRO C C 176.444 0.2 1 72 137 20 PRO CA C 63.053 0.2 1 73 137 20 PRO CB C 32.111 0.2 1 74 138 21 ILE H H 8.288 0.05 1 75 138 21 ILE HA H 4.082 0.05 1 76 138 21 ILE C C 175.969 0.2 1 77 138 21 ILE CA C 61.042 0.2 1 78 138 21 ILE CB C 38.576 0.2 1 79 139 22 ILE H H 8.235 0.05 1 80 139 22 ILE HA H 4.086 0.05 1 81 139 22 ILE C C 175.582 0.2 1 82 139 22 ILE CA C 60.558 0.2 1 83 139 22 ILE CB C 38.664 0.2 1 84 140 23 HIS H H 8.567 0.05 1 85 140 23 HIS HA H 4.736 0.05 1 86 140 23 HIS C C 173.88 0.2 1 87 140 23 HIS CA C 54.694 0.2 1 88 140 23 HIS CB C 29.194 0.2 1 89 141 24 PHE H H 8.46 0.05 1 90 141 24 PHE HA H 4.631 0.05 1 91 141 24 PHE C C 176.129 0.2 1 92 141 24 PHE CA C 57.958 0.2 1 93 141 24 PHE CB C 39.976 0.2 1 94 142 25 GLY H H 8.482 0.05 1 95 142 25 GLY HA2 H 3.984 0.05 2 96 142 25 GLY HA3 H 3.984 0.05 2 97 142 25 GLY C C 174.023 0.2 1 98 142 25 GLY CA C 45.14 0.2 1 99 143 26 SER H H 8.258 0.05 1 100 143 26 SER HA H 4.439 0.05 1 101 143 26 SER C C 174.56 0.2 1 102 143 26 SER CA C 58.566 0.2 1 103 143 26 SER CB C 64.044 0.2 1 104 144 27 ASP HA H 4.743 0.05 1 105 145 28 TYR H H 8.13 0.05 1 106 145 28 TYR HA H 4.465 0.05 1 107 145 28 TYR C C 175.825 0.2 1 108 145 28 TYR CA C 58.593 0.2 1 109 145 28 TYR CB C 38.636 0.2 1 110 146 29 GLU HA H 4.289 0.05 1 111 147 30 ASP HA H 4.637 0.05 1 112 148 31 ARG H H 8.204 0.05 1 113 148 31 ARG HA H 4.208 0.05 1 114 148 31 ARG C C 175.763 0.2 1 115 148 31 ARG CA C 56.625 0.2 1 116 148 31 ARG CB C 30.723 0.2 1 117 149 32 TYR H H 8.027 0.05 1 118 149 32 TYR HA H 4.524 0.05 1 119 149 32 TYR C C 175.497 0.2 1 120 149 32 TYR CA C 57.867 0.2 1 121 149 32 TYR CB C 38.798 0.2 1 122 150 33 TYR H H 8.034 0.05 1 123 150 33 TYR HA H 4.521 0.05 1 124 150 33 TYR C C 175.494 0.2 1 125 150 33 TYR CA C 57.932 0.2 1 126 150 33 TYR CB C 38.994 0.2 1 127 151 34 ARG H H 8.242 0.05 1 128 151 34 ARG HA H 4.281 0.05 1 129 151 34 ARG C C 175.911 0.2 1 130 151 34 ARG CA C 56.105 0.2 1 131 151 34 ARG CB C 30.916 0.2 1 132 152 35 GLU HA H 4.342 0.05 1 133 153 36 ASN H H 8.547 0.05 1 134 153 36 ASN HA H 4.663 0.05 1 135 153 36 ASN C C 175.432 0.2 1 136 153 36 ASN CA C 53.344 0.2 1 137 153 36 ASN CB C 38.872 0.2 1 138 154 37 MET HA H 4.544 0.05 1 139 155 38 HIS H H 8.681 0.05 1 140 155 38 HIS HA H 4.623 0.05 1 141 155 38 HIS C C 174.033 0.2 1 142 155 38 HIS CA C 55.516 0.2 1 143 155 38 HIS CB C 29.135 0.2 1 144 156 39 ARG H H 8.461 0.05 1 145 156 39 ARG HA H 4.296 0.05 1 146 156 39 ARG C C 175.597 0.2 1 147 156 39 ARG CA C 56.127 0.2 1 148 156 39 ARG CB C 31.157 0.2 1 149 157 40 TYR H H 8.464 0.05 1 150 157 40 TYR HA H 4.836 0.05 1 151 157 40 TYR C C 174.197 0.2 1 152 157 40 TYR CA C 56.03 0.2 1 153 157 40 TYR CB C 38.222 0.2 1 154 158 41 PRO C C 176.525 0.2 1 155 158 41 PRO CA C 63.415 0.2 1 156 158 41 PRO CB C 32.098 0.2 1 157 159 42 ASN H H 8.461 0.05 1 158 159 42 ASN HA H 4.667 0.05 1 159 159 42 ASN C C 175.19 0.2 1 160 159 42 ASN CA C 53.485 0.2 1 161 159 42 ASN CB C 38.799 0.2 1 162 160 43 GLN H H 8.312 0.05 1 163 160 43 GLN HA H 4.319 0.05 1 164 160 43 GLN C C 175.489 0.2 1 165 160 43 GLN CA C 55.968 0.2 1 166 160 43 GLN CB C 29.734 0.2 1 167 161 44 VAL H H 8.131 0.05 1 168 161 44 VAL HA H 4.006 0.05 1 169 161 44 VAL C C 175.437 0.2 1 170 161 44 VAL CA C 62.358 0.2 1 171 161 44 VAL CB C 32.879 0.2 1 172 162 45 TYR H H 8.243 0.05 1 173 162 45 TYR HA H 4.56 0.05 1 174 162 45 TYR C C 175.111 0.2 1 175 162 45 TYR CA C 57.581 0.2 1 176 162 45 TYR CB C 39.227 0.2 1 177 163 46 TYR H H 8.224 0.05 1 178 163 46 TYR HA H 4.533 0.05 1 179 163 46 TYR C C 174.874 0.2 1 180 163 46 TYR CA C 57.588 0.2 1 181 163 46 TYR CB C 39.227 0.2 1 182 164 47 ARG H H 8.247 0.05 1 183 164 47 ARG HA H 4.525 0.05 1 184 164 47 ARG C C 173.636 0.2 1 185 164 47 ARG CA C 53.628 0.2 1 186 164 47 ARG CB C 30.655 0.2 1 187 165 48 PRO C C 176.928 0.2 1 188 165 48 PRO CA C 63.12 0.2 1 189 165 48 PRO CB C 32.188 0.2 1 190 166 49 MET HA H 4.533 0.05 1 191 167 50 ASP HA H 4.722 0.05 1 192 168 51 GLU HA H 4.319 0.05 1 193 169 52 TYR H H 8.24 0.05 1 194 169 52 TYR HA H 4.628 0.05 1 195 169 52 TYR C C 175.819 0.2 1 196 169 52 TYR CA C 57.768 0.2 1 197 169 52 TYR CB C 38.9 0.2 1 198 170 53 SER H H 8.247 0.05 1 199 170 53 SER HA H 4.477 0.05 1 200 170 53 SER C C 174.261 0.2 1 201 170 53 SER CA C 58.173 0.2 1 202 170 53 SER CB C 64.091 0.2 1 203 171 54 ASN C C 175.337 0.2 1 204 171 54 ASN CA C 53.327 0.2 1 205 171 54 ASN CB C 38.812 0.2 1 206 172 55 GLN H H 8.351 0.05 1 207 172 55 GLN HA H 4.3 0.05 1 208 172 55 GLN C C 175.735 0.2 1 209 172 55 GLN CA C 56.23 0.2 1 210 172 55 GLN CB C 29.353 0.2 1 211 173 56 ASN H H 8.436 0.05 1 212 173 56 ASN HA H 4.65 0.05 1 213 173 56 ASN C C 174.882 0.2 1 214 173 56 ASN CA C 53.361 0.2 1 215 173 56 ASN CB C 38.906 0.2 1 216 174 57 ASN H H 8.259 0.05 1 217 174 57 ASN HA H 4.66 0.05 1 218 174 57 ASN C C 174.818 0.2 1 219 174 57 ASN CA C 53.305 0.2 1 220 174 57 ASN CB C 38.842 0.2 1 221 175 58 PHE H H 8.13 0.05 1 222 175 58 PHE HA H 4.638 0.05 1 223 175 58 PHE C C 175.59 0.2 1 224 175 58 PHE CA C 57.676 0.2 1 225 175 58 PHE CB C 39.448 0.2 1 226 176 59 VAL H H 8.025 0.05 1 227 176 59 VAL HA H 4.039 0.05 1 228 176 59 VAL C C 175.819 0.2 1 229 176 59 VAL CA C 62.502 0.2 1 230 176 59 VAL CB C 32.747 0.2 1 231 177 60 HIS H H 8.572 0.05 1 232 177 60 HIS HA H 4.748 0.05 1 233 177 60 HIS C C 174.09 0.2 1 234 177 60 HIS CA C 55.112 0.2 1 235 177 60 HIS CB C 28.963 0.2 1 236 178 61 ASP HA H 4.753 0.05 1 237 179 62 SMC C C 174.335 0.2 1 238 179 62 SMC CA C 58.609 0.2 1 239 179 62 SMC CB C 28.149 0.2 1 240 180 63 VAL C C 175.574 0.2 1 241 180 63 VAL CA C 62.344 0.2 1 242 180 63 VAL CB C 32.883 0.2 1 243 181 64 ASN H H 8.478 0.05 1 244 181 64 ASN HA H 4.775 0.05 1 245 181 64 ASN C C 174.954 0.2 1 246 181 64 ASN CA C 53.122 0.2 1 247 181 64 ASN CB C 38.986 0.2 1 248 182 65 ILE H H 8.134 0.05 1 249 182 65 ILE HA H 4.283 0.05 1 250 182 65 ILE C C 176.155 0.2 1 251 182 65 ILE CA C 61.168 0.2 1 252 182 65 ILE CB C 38.999 0.2 1 253 183 66 THR H H 8.341 0.05 1 254 183 66 THR HA H 4.395 0.05 1 255 183 66 THR C C 174.393 0.2 1 256 183 66 THR CA C 62.121 0.2 1 257 183 66 THR CB C 69.952 0.2 1 258 184 67 ILE H H 8.231 0.05 1 259 184 67 ILE HA H 4.197 0.05 1 260 184 67 ILE C C 176.043 0.2 1 261 184 67 ILE CA C 60.935 0.2 1 262 184 67 ILE CB C 38.708 0.2 1 263 185 68 LYS H H 8.461 0.05 1 264 185 68 LYS HA H 4.322 0.05 1 265 185 68 LYS C C 176.374 0.2 1 266 185 68 LYS CA C 56.244 0.2 1 267 185 68 LYS CB C 33.076 0.2 1 268 186 69 GLN H H 8.461 0.05 1 269 186 69 GLN HA H 4.315 0.05 1 270 186 69 GLN C C 175.884 0.2 1 271 186 69 GLN CA C 55.946 0.2 1 272 186 69 GLN CB C 29.715 0.2 1 273 187 70 HIS H H 8.773 0.05 1 274 187 70 HIS HA H 4.812 0.05 1 275 187 70 HIS C C 174.445 0.2 1 276 187 70 HIS CA C 55.334 0.2 1 277 187 70 HIS CB C 29.086 0.2 1 278 188 71 THR C C 174.333 0.2 1 279 188 71 THR CA C 62.016 0.2 1 280 188 71 THR CB C 70.152 0.2 1 281 189 72 VAL H H 8.408 0.05 1 282 189 72 VAL HA H 4.297 0.05 1 283 189 72 VAL C C 176.21 0.2 1 284 189 72 VAL CA C 62.195 0.2 1 285 189 72 VAL CB C 33.069 0.2 1 286 190 73 THR H H 8.354 0.05 1 287 190 73 THR HA H 4.518 0.05 1 288 190 73 THR C C 174.681 0.2 1 289 190 73 THR CA C 61.733 0.2 1 290 190 73 THR CB C 70.026 0.2 1 291 191 74 THR H H 8.259 0.05 1 292 191 74 THR HA H 4.517 0.05 1 293 191 74 THR C C 174.653 0.2 1 294 191 74 THR CA C 61.67 0.2 1 295 191 74 THR CB C 70.041 0.2 1 296 192 75 THR H H 8.247 0.05 1 297 192 75 THR HA H 4.52 0.05 1 298 192 75 THR C C 174.717 0.2 1 299 192 75 THR CA C 61.643 0.2 1 300 192 75 THR CB C 70.059 0.2 1 301 193 76 THR H H 8.246 0.05 1 302 193 76 THR HA H 4.527 0.05 1 303 193 76 THR C C 174.635 0.2 1 304 193 76 THR CA C 61.817 0.2 1 305 193 76 THR CB C 69.992 0.2 1 306 194 77 LYS H H 8.362 0.05 1 307 194 77 LYS HA H 4.317 0.05 1 308 194 77 LYS C C 176.924 0.2 1 309 194 77 LYS CA C 56.724 0.2 1 310 194 77 LYS CB C 33.158 0.2 1 311 195 78 GLY H H 8.445 0.05 1 312 195 78 GLY C C 173.95 0.2 1 313 195 78 GLY CA C 45.181 0.2 1 314 196 79 GLU HA H 4.317 0.05 1 315 197 80 ASN C C 174.886 0.2 1 316 197 80 ASN CA C 53.07 0.2 1 317 197 80 ASN CB C 38.929 0.2 1 318 198 81 PHE H H 8.25 0.05 1 319 198 81 PHE HA H 4.708 0.05 1 320 198 81 PHE C C 175.844 0.2 1 321 198 81 PHE CA C 57.92 0.2 1 322 198 81 PHE CB C 39.647 0.2 1 323 199 82 THR H H 8.155 0.05 1 324 199 82 THR HA H 4.324 0.05 1 325 199 82 THR C C 174.409 0.2 1 326 199 82 THR CA C 62.052 0.2 1 327 199 82 THR CB C 70.034 0.2 1 328 200 83 GLU HA H 4.417 0.05 1 329 201 84 THR H H 8.219 0.05 1 330 201 84 THR HA H 4.331 0.05 1 331 201 84 THR C C 174.259 0.2 1 332 201 84 THR CA C 62.061 0.2 1 333 201 84 THR CB C 69.891 0.2 1 334 203 86 VAL H H 8.03 0.05 1 335 203 86 VAL HA H 4.096 0.05 1 336 203 86 VAL C C 176.147 0.2 1 337 203 86 VAL CA C 62.555 0.2 1 338 203 86 VAL CB C 32.705 0.2 1 339 204 87 LYS H H 8.394 0.05 1 340 204 87 LYS HA H 4.31 0.05 1 341 204 87 LYS C C 176.906 0.2 1 342 204 87 LYS CA C 56.535 0.2 1 343 204 87 LYS CB C 32.943 0.2 1 344 205 88 MET HA H 4.574 0.05 1 345 206 89 MET HA H 4.565 0.05 1 346 207 90 GLU HA H 4.414 0.05 1 347 208 91 ARG H H 8.574 0.05 1 348 208 91 ARG HA H 4.386 0.05 1 349 208 91 ARG C C 176.045 0.2 1 350 208 91 ARG CA C 56.309 0.2 1 351 208 91 ARG CB C 30.941 0.2 1 352 209 92 VAL C C 175.968 0.2 1 353 209 92 VAL CA C 62.302 0.2 1 354 209 92 VAL CB C 32.937 0.2 1 355 210 93 VAL H H 8.35 0.05 1 356 210 93 VAL HA H 4.121 0.05 1 357 210 93 VAL C C 175.967 0.2 1 358 210 93 VAL CA C 62.316 0.2 1 359 210 93 VAL CB C 32.874 0.2 1 360 211 94 GLU HA H 4.419 0.05 1 361 212 95 GLN H H 8.566 0.05 1 362 212 95 GLN HA H 4.316 0.05 1 363 212 95 GLN C C 176.135 0.2 1 364 212 95 GLN CA C 55.77 0.2 1 365 212 95 GLN CB C 29.185 0.2 1 366 213 96 MET HA H 4.634 0.05 1 367 214 97 SMC C C 174.492 0.2 1 368 214 97 SMC CA C 58.641 0.2 1 369 214 97 SMC CB C 28.273 0.2 1 370 215 98 ILE C C 176.368 0.2 1 371 215 98 ILE CA C 61.38 0.2 1 372 215 98 ILE CB C 38.797 0.2 1 373 216 99 THR H H 8.227 0.05 1 374 216 99 THR HA H 4.318 0.05 1 375 216 99 THR C C 174.401 0.2 1 376 216 99 THR CA C 62.013 0.2 1 377 216 99 THR CB C 69.96 0.2 1 378 217 100 GLN C C 175.59 0.2 1 379 217 100 GLN CA C 56.111 0.2 1 380 217 100 GLN CB C 29.514 0.2 1 381 218 101 TYR H H 8.228 0.05 1 382 218 101 TYR HA H 4.537 0.05 1 383 218 101 TYR C C 175.897 0.2 1 384 218 101 TYR CA C 58.129 0.2 1 385 218 101 TYR CB C 38.793 0.2 1 386 219 102 GLU HA H 4.3 0.05 1 387 220 103 ARG H H 8.353 0.05 1 388 220 103 ARG HA H 4.29 0.05 1 389 220 103 ARG C C 176.44 0.2 1 390 220 103 ARG CA C 56.486 0.2 1 391 220 103 ARG CB C 30.797 0.2 1 392 221 104 GLU HA H 4.413 0.05 1 393 222 105 SER H H 8.358 0.05 1 394 222 105 SER HA H 4.417 0.05 1 395 222 105 SER C C 174.631 0.2 1 396 222 105 SER CA C 58.596 0.2 1 397 222 105 SER CB C 63.965 0.2 1 398 223 106 GLN H H 8.424 0.05 1 399 223 106 GLN HA H 4.32 0.05 1 400 223 106 GLN C C 175.724 0.2 1 401 223 106 GLN CA C 56.092 0.2 1 402 223 106 GLN CB C 29.441 0.2 1 403 224 107 ALA C C 177.311 0.2 1 404 224 107 ALA CA C 52.715 0.2 1 405 224 107 ALA CB C 19.159 0.2 1 406 225 108 TYR H H 8.023 0.05 1 407 225 108 TYR HA H 4.429 0.05 1 408 225 108 TYR C C 175.498 0.2 1 409 225 108 TYR CA C 58.183 0.2 1 410 225 108 TYR CB C 38.974 0.2 1 411 226 109 TYR H H 7.962 0.05 1 412 226 109 TYR HA H 4.523 0.05 1 413 226 109 TYR C C 175.353 0.2 1 414 226 109 TYR CA C 57.738 0.2 1 415 226 109 TYR CB C 38.967 0.2 1 416 227 110 GLN H H 8.24 0.05 1 417 227 110 GLN HA H 4.297 0.05 1 418 227 110 GLN C C 175.634 0.2 1 419 227 110 GLN CA C 55.773 0.2 1 420 227 110 GLN CB C 29.59 0.2 1 421 228 111 ARG H H 8.355 0.05 1 422 228 111 ARG HA H 4.196 0.05 1 423 228 111 ARG C C 176.704 0.2 1 424 228 111 ARG CA C 56.465 0.2 1 425 228 111 ARG CB C 30.94 0.2 1 426 229 112 GLY H H 8.465 0.05 1 427 229 112 GLY C C 173.788 0.2 1 428 230 113 SER H H 8.239 0.05 1 429 230 113 SER HA H 4.51 0.05 1 430 230 113 SER CA C 57.861 0.2 1 431 230 113 SER CB C 64.087 0.2 1 stop_ save_