data_17756 ####################### # 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 oxidized state ; _BMRB_accession_number 17756 _BMRB_flat_file_name bmr17756.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 . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 177 "13C chemical shifts" 254 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-18 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17757 'HuPrP(121-230) methylated' stop_ _Original_release_date 2011-07-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Unfolded-State Structure and Dynamics Influence the 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 disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; GHMVVGGLGGYMLGSAMSRP IIHFGSDYEDRYYRENMHRY PNQVYYRPMDEYSNQNNFVH DCVNITIKQHTVTTTTKGEN FTETDVKMMERVVEQMCITQ 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 CYS 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 CYS 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 2015-08-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15676 V129/D178N_prion_protein 97.35 146 98.18 100.00 3.51e-74 BMRB 16743 "HuPrP(90-231 M129 Q212P)" 97.35 148 99.09 99.09 1.82e-74 BMRB 16757 PrP^(91-231) 97.35 145 97.27 100.00 1.82e-73 BMRB 17714 HuPrP 97.35 147 99.09 100.00 2.27e-75 BMRB 17757 hPrP(121-230) 100.00 113 98.23 98.23 6.41e-75 BMRB 17780 Hpp_E219K 97.35 142 99.09 100.00 4.78e-75 BMRB 18426 entity 97.35 142 100.00 100.00 1.32e-75 BMRB 18550 V210I 97.35 147 99.09 100.00 2.27e-75 BMRB 19268 MAJOR_PRION_PROTEIN 97.35 146 99.09 100.00 5.55e-75 BMRB 4379 "human prion protein" 97.35 112 100.00 100.00 4.88e-75 BMRB 4402 "human prion protein" 97.35 210 100.00 100.00 5.01e-76 BMRB 4434 "human prion protein" 97.35 143 100.00 100.00 1.57e-75 BMRB 4620 "prion protein" 97.35 112 99.09 100.00 1.08e-74 BMRB 4641 "PRION PROTEIN" 97.35 146 99.09 100.00 4.51e-75 BMRB 4736 "human prion protein" 97.35 112 99.09 100.00 2.13e-74 PDB 1E1G "Human Prion Protein Variant M166v" 91.15 104 99.03 100.00 4.28e-69 PDB 1E1J "Human Prion Protein Variant M166v" 91.15 104 99.03 100.00 4.28e-69 PDB 1E1P "Human Prion Protein Variant S170n" 91.15 104 99.03 100.00 4.62e-69 PDB 1E1S "Human Prion Protein Variant S170n" 91.15 104 99.03 100.00 4.62e-69 PDB 1E1U "Human Prion Protein Variant R220k" 91.15 104 99.03 100.00 2.27e-69 PDB 1E1W "Human Prion Protein Variant R220k" 91.15 104 99.03 100.00 2.27e-69 PDB 1FKC "Human Prion Protein (Mutant E200k) Fragment 90-231" 97.35 142 99.09 100.00 4.78e-75 PDB 1FO7 "Human Prion Protein Mutant E200k Fragment 90-231" 97.35 142 99.09 100.00 4.78e-75 PDB 1H0L "Human Prion Protein 121-230 M166c/e221c" 97.35 112 98.18 98.18 8.33e-73 PDB 1HJM "Human Prion Protein At Ph 7.0" 91.15 104 100.00 100.00 1.05e-69 PDB 1HJN "Human Prion Protein At Ph 7.0" 91.15 104 100.00 100.00 1.05e-69 PDB 1I4M "Crystal Structure Of The Human Prion Protein Reveals A Mechanism For Oligomerization" 93.81 108 100.00 100.00 4.96e-72 PDB 1QLX "Human Prion Protein" 97.35 210 100.00 100.00 5.01e-76 PDB 1QLZ "Human Prion Protein" 97.35 210 100.00 100.00 5.01e-76 PDB 1QM0 "Human Prion Protein Fragment 90-230" 97.35 143 100.00 100.00 1.57e-75 PDB 1QM1 "Human Prion Protein Fragment 90-230" 97.35 143 100.00 100.00 1.57e-75 PDB 1QM2 "Human Prion Protein Fragment 121-230" 97.35 112 100.00 100.00 4.88e-75 PDB 1QM3 "Human Prion Protein Fragment 121-230" 97.35 112 100.00 100.00 4.88e-75 PDB 2K1D "Nmr Studies Of A Pathogenic Mutant (d178n) Of The Human Prion Protein" 97.35 146 98.18 100.00 3.51e-74 PDB 2KUN "Three Dimensional Structure Of Huprp(90-231 M129 Q212p)" 97.35 148 99.09 99.09 1.82e-74 PDB 2LEJ "Human Prion Protein Mutant Huprp(90-231, M129, V210i)" 97.35 147 99.09 100.00 2.27e-75 PDB 2LFT "Human Prion Protein With E219k Protective Polymorphism" 97.35 142 99.09 100.00 4.78e-75 PDB 2LSB "Solution-State Nmr Structure Of The Human Prion Protein" 97.35 142 100.00 100.00 1.32e-75 PDB 2LV1 "Solution-state Nmr Structure Of Prion Protein Mutant V210i At Neutral Ph" 97.35 147 99.09 100.00 2.27e-75 PDB 2M8T "Solution Nmr Structure Of The V209m Variant Of The Human Prion Protein (residues 90-231)" 97.35 146 99.09 100.00 5.55e-75 PDB 2W9E "Structure Of Icsm 18 (Anti-Prp Therapeutic Antibody) Fab Fragment Complexed With Human Prp Fragment 119-231" 97.35 113 100.00 100.00 3.05e-75 PDB 3HAF "Human Prion Protein Variant V129 Domain Swapped Dimer" 97.35 142 99.09 100.00 5.38e-75 PDB 3HAK "Human Prion Protein Variant V129" 91.15 103 99.03 100.00 3.45e-69 PDB 3HEQ "Human Prion Protein Variant D178n With M129" 97.35 142 99.09 100.00 6.48e-75 PDB 3HER "Human Prion Protein Variant F198s With V129" 97.35 142 98.18 99.09 8.14e-74 PDB 3HES "Human Prion Protein Variant F198s With M129" 97.35 142 99.09 99.09 1.53e-74 PDB 3HJ5 "Human Prion Protein Variant V129 Domain Swapped Dimer" 97.35 142 99.09 100.00 5.38e-75 PDB 3HJX "Human Prion Protein Variant D178n With V129" 92.92 106 98.10 100.00 5.03e-70 PDB 4DGI "Structure Of Pom1 Fab Fragment Complexed With Human Prpc Fragment 120- 230" 97.35 111 100.00 100.00 3.48e-75 PDB 4KML "Probing The N-terminal Beta-sheet Conversion In The Crystal Structure Of The Full-length Human Prion Protein Bound To A Nanobod" 97.35 241 100.00 100.00 7.59e-76 PDB 4N9O "Probing The N-terminal Beta-sheet Conversion In The Crystal Structure Of The Human Prion Protein Bound To A Nanobody" 97.35 142 100.00 100.00 1.32e-75 DBJ BAA00011 "prion protein [Homo sapiens]" 97.35 245 100.00 100.00 4.02e-75 DBJ BAF62360 "prion protein, transcript variant 2 [Pan troglodytes verus]" 97.35 253 98.18 100.00 7.88e-74 DBJ BAG32276 "prion [Homo sapiens]" 97.35 253 100.00 100.00 5.05e-75 DBJ BAG32277 "prion [Homo sapiens]" 97.35 253 99.09 100.00 2.60e-74 DBJ BAG32278 "alternatively spliced variant form of prion [Homo sapiens]" 85.84 230 100.00 100.00 1.83e-65 EMBL CAA58442 "prion protein [Homo sapiens]" 97.35 245 100.00 100.00 5.34e-75 EMBL CAG46836 "PRNP [Homo sapiens]" 97.35 253 99.09 100.00 3.00e-74 EMBL CAG46869 "PRNP [Homo sapiens]" 97.35 253 99.09 100.00 2.60e-74 GB AAA19664 "prion protein [Homo sapiens]" 97.35 245 100.00 100.00 4.02e-75 GB AAA60182 "prion protein [Homo sapiens]" 97.35 253 100.00 100.00 5.05e-75 GB AAA68632 "major prion protein precursor [Pan troglodytes]" 97.35 253 98.18 100.00 7.88e-74 GB AAA68633 "major prion protein precursor [Gorilla gorilla]" 97.35 253 99.09 100.00 1.23e-74 GB AAB59442 "prion protein, partial [Homo sapiens]" 97.35 224 100.00 100.00 2.79e-75 REF NP_000302 "major prion protein preproprotein [Homo sapiens]" 97.35 253 100.00 100.00 5.05e-75 REF NP_001009093 "major prion protein preproprotein [Pan troglodytes]" 97.35 253 98.18 100.00 7.88e-74 REF NP_001073590 "major prion protein preproprotein [Homo sapiens]" 97.35 253 100.00 100.00 5.05e-75 REF NP_001073591 "major prion protein preproprotein [Homo sapiens]" 97.35 253 100.00 100.00 5.05e-75 REF NP_001073592 "major prion protein preproprotein [Homo sapiens]" 97.35 253 100.00 100.00 5.05e-75 SP P04156 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=ASCR; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_" 97.35 253 100.00 100.00 5.05e-75 SP P40252 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 97.35 253 99.09 100.00 1.53e-74 SP P61766 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 97.35 253 98.18 100.00 7.88e-74 SP P61767 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 97.35 253 98.18 100.00 7.88e-74 SP P61768 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 97.35 253 98.18 100.00 7.88e-74 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_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 8.462 0.05 1 2 121 4 VAL HA H 4.16 0.05 1 3 121 4 VAL C C 175.951 0.2 1 4 121 4 VAL CA C 62.332 0.2 1 5 121 4 VAL CB C 32.965 0.2 1 6 122 5 VAL C C 176.428 0.2 1 7 122 5 VAL CA C 62.393 0.2 1 8 122 5 VAL CB C 32.841 0.2 1 9 123 6 GLY H H 8.502 0.05 1 10 123 6 GLY HA2 H 4.001 0.05 2 11 123 6 GLY HA3 H 4.001 0.05 2 12 123 6 GLY C C 174.376 0.2 1 13 123 6 GLY CA C 45.111 0.2 1 14 124 7 GLY H H 8.247 0.05 1 15 124 7 GLY HA2 H 3.997 0.05 2 16 124 7 GLY HA3 H 3.997 0.05 2 17 124 7 GLY C C 174.156 0.2 1 18 124 7 GLY CA C 45.2 0.2 1 19 125 8 LEU H H 8.285 0.05 1 20 125 8 LEU HA H 4.386 0.05 1 21 125 8 LEU C C 177.951 0.2 1 22 125 8 LEU CA C 55.471 0.2 1 23 125 8 LEU CB C 42.455 0.2 1 24 126 9 GLY H H 8.45 0.05 1 25 126 9 GLY HA2 H 3.947 0.05 2 26 126 9 GLY HA3 H 3.947 0.05 2 27 126 9 GLY C C 174.444 0.2 1 28 126 9 GLY CA C 45.399 0.2 1 29 127 10 GLY H H 8.199 0.05 1 30 127 10 GLY HA2 H 3.921 0.05 2 31 127 10 GLY HA3 H 3.921 0.05 2 32 127 10 GLY C C 173.808 0.2 1 33 127 10 GLY CA C 45.286 0.2 1 34 128 11 TYR H H 8.083 0.05 1 35 128 11 TYR HA H 4.549 0.05 1 36 128 11 TYR C C 175.701 0.2 1 37 128 11 TYR CA C 57.997 0.2 1 38 128 11 TYR CB C 38.891 0.2 1 39 129 12 MET H H 8.414 0.05 1 40 129 12 MET HA H 4.341 0.05 1 41 129 12 MET C C 175.773 0.2 1 42 129 12 MET CA C 55.741 0.2 1 43 129 12 MET CB C 32.884 0.2 1 44 130 13 LEU H H 8.249 0.05 1 45 130 13 LEU HA H 4.319 0.05 1 46 130 13 LEU C C 177.743 0.2 1 47 130 13 LEU CA C 55.493 0.2 1 48 130 13 LEU CB C 42.425 0.2 1 49 131 14 GLY H H 8.426 0.05 1 50 131 14 GLY HA2 H 3.999 0.05 2 51 131 14 GLY HA3 H 3.999 0.05 2 52 131 14 GLY C C 174.123 0.2 1 53 131 14 GLY CA C 45.317 0.2 1 54 132 15 SER H H 8.222 0.05 1 55 132 15 SER HA H 4.47 0.05 1 56 132 15 SER C C 174.547 0.2 1 57 132 15 SER CA C 58.336 0.2 1 58 132 15 SER CB C 64.248 0.2 1 59 133 16 ALA C C 177.668 0.2 1 60 133 16 ALA CA C 52.807 0.2 1 61 133 16 ALA CB C 19.102 0.2 1 62 134 17 MET H H 8.276 0.05 1 63 134 17 MET HA H 4.475 0.05 1 64 134 17 MET C C 176.201 0.2 1 65 134 17 MET CA C 55.648 0.2 1 66 134 17 MET CB C 33.011 0.2 1 67 135 18 SER H H 8.265 0.05 1 68 135 18 SER HA H 4.468 0.05 1 69 135 18 SER C C 174.005 0.2 1 70 135 18 SER CA C 58.297 0.2 1 71 135 18 SER CB C 64.089 0.2 1 72 136 19 ARG H H 8.365 0.05 1 73 136 19 ARG HA H 4.63 0.05 1 74 136 19 ARG C C 173.984 0.2 1 75 136 19 ARG CA C 54.137 0.2 1 76 136 19 ARG CB C 30.34 0.2 1 77 137 20 PRO C C 176.416 0.2 1 78 137 20 PRO CA C 63.047 0.2 1 79 137 20 PRO CB C 32.156 0.2 1 80 138 21 ILE H H 8.295 0.05 1 81 138 21 ILE HA H 4.078 0.05 1 82 138 21 ILE C C 175.92 0.2 1 83 138 21 ILE CA C 61.191 0.2 1 84 138 21 ILE CB C 38.569 0.2 1 85 139 22 ILE C C 175.541 0.2 1 86 139 22 ILE CA C 60.71 0.2 1 87 139 22 ILE CB C 38.698 0.2 1 88 140 23 HIS H H 8.567 0.05 1 89 140 23 HIS HA H 4.707 0.05 1 90 140 23 HIS C C 173.843 0.2 1 91 140 23 HIS CA C 54.682 0.2 1 92 140 23 HIS CB C 29.185 0.2 1 93 141 24 PHE H H 8.476 0.05 1 94 141 24 PHE HA H 4.622 0.05 1 95 141 24 PHE C C 176.077 0.2 1 96 141 24 PHE CA C 57.997 0.2 1 97 141 24 PHE CB C 39.958 0.2 1 98 142 25 GLY H H 8.492 0.05 1 99 142 25 GLY HA2 H 4.004 0.05 2 100 142 25 GLY HA3 H 4.004 0.05 2 101 142 25 GLY C C 173.973 0.2 1 102 142 25 GLY CA C 45.026 0.2 1 103 143 26 SER H H 8.291 0.05 1 104 143 26 SER HA H 4.465 0.05 1 105 143 26 SER C C 174.504 0.2 1 106 143 26 SER CA C 58.566 0.2 1 107 143 26 SER CB C 64.118 0.2 1 108 144 27 ASP HA H 4.714 0.05 1 109 145 28 TYR H H 8.128 0.05 1 110 145 28 TYR HA H 4.467 0.05 1 111 145 28 TYR C C 175.769 0.2 1 112 145 28 TYR CA C 58.586 0.2 1 113 145 28 TYR CB C 38.462 0.2 1 114 146 29 GLU HA H 4.265 0.05 1 115 147 30 ASP HA H 4.631 0.05 1 116 148 31 ARG H H 8.208 0.05 1 117 148 31 ARG HA H 4.227 0.05 1 118 148 31 ARG C C 175.686 0.2 1 119 148 31 ARG CA C 56.604 0.2 1 120 148 31 ARG CB C 30.726 0.2 1 121 149 32 TYR H H 8.034 0.05 1 122 149 32 TYR HA H 4.077 0.05 1 123 149 32 TYR C C 175.398 0.2 1 124 149 32 TYR CA C 57.898 0.2 1 125 149 32 TYR CB C 38.863 0.2 1 126 150 33 TYR H H 8.075 0.05 1 127 150 33 TYR HA H 4.535 0.05 1 128 150 33 TYR C C 175.398 0.2 1 129 150 33 TYR CA C 57.982 0.2 1 130 150 33 TYR CB C 38.962 0.2 1 131 151 34 ARG H H 8.254 0.05 1 132 151 34 ARG HA H 4.25 0.05 1 133 151 34 ARG C C 175.866 0.2 1 134 151 34 ARG CA C 56.062 0.2 1 135 151 34 ARG CB C 30.905 0.2 1 136 152 35 GLU HA H 4.309 0.05 1 137 153 36 ASN H H 8.549 0.2 1 138 153 36 ASN HA H 4.695 0.05 1 139 153 36 ASN C C 175.159 0.2 1 140 153 36 ASN CA C 53.241 0.2 1 141 153 36 ASN CB C 38.75 0.2 1 142 154 37 MET H H 8.349 0.05 1 143 154 37 MET HA H 4.42 0.05 1 144 154 37 MET C C 175.962 0.2 1 145 154 37 MET CA C 55.7 0.2 1 146 154 37 MET CB C 32.82 0.2 1 147 155 38 HIS H H 8.588 0.05 1 148 155 38 HIS HA H 4.622 0.05 1 149 155 38 HIS C C 173.976 0.2 1 150 155 38 HIS CA C 55.433 0.2 1 151 155 38 HIS CB C 28.849 0.2 1 152 156 39 ARG H H 8.338 0.05 1 153 156 39 ARG HA H 4.31 0.05 1 154 156 39 ARG C C 175.537 0.2 1 155 156 39 ARG CA C 56.01 0.2 1 156 156 39 ARG CB C 31.109 0.2 1 157 157 40 TYR H H 8.439 0.05 1 158 157 40 TYR HA H 4.844 0.05 1 159 157 40 TYR C C 174.158 0.2 1 160 157 40 TYR CA C 56.07 0.2 1 161 157 40 TYR CB C 38.264 0.2 1 162 158 41 PRO C C 176.477 0.2 1 163 158 41 PRO CA C 63.383 0.2 1 164 158 41 PRO CB C 32.1 0.2 1 165 159 42 ASN H H 8.478 0.05 1 166 159 42 ASN HA H 4.693 0.05 1 167 159 42 ASN C C 175.109 0.2 1 168 159 42 ASN CA C 53.559 0.2 1 169 159 42 ASN CB C 38.778 0.2 1 170 160 43 GLN H H 8.3 0.05 1 171 160 43 GLN HA H 4.316 0.05 1 172 160 43 GLN C C 175.433 0.2 1 173 160 43 GLN CA C 55.924 0.2 1 174 160 43 GLN CB C 29.661 0.2 1 175 161 44 VAL H H 8.143 0.05 1 176 161 44 VAL HA H 4.011 0.05 1 177 161 44 VAL C C 175.385 0.2 1 178 161 44 VAL CA C 62.306 0.2 1 179 161 44 VAL CB C 32.865 0.2 1 180 162 45 TYR H H 8.248 0.05 1 181 162 45 TYR HA H 4.576 0.05 1 182 162 45 TYR C C 175.052 0.2 1 183 162 45 TYR CA C 57.657 0.2 1 184 162 45 TYR CB C 39.05 0.2 1 185 163 46 TYR H H 8.217 0.05 1 186 163 46 TYR HA H 4.546 0.05 1 187 163 46 TYR C C 174.794 0.2 1 188 163 46 TYR CA C 57.658 0.2 1 189 163 46 TYR CB C 39.219 0.2 1 190 164 47 ARG C C 173.579 0.2 1 191 164 47 ARG CA C 53.698 0.2 1 192 164 47 ARG CB C 30.689 0.2 1 193 165 48 PRO CA C 63.175 0.2 1 194 165 48 PRO CB C 32.717 0.2 1 195 166 49 MET H H 8.509 0.05 1 196 166 49 MET HA H 4.403 0.05 1 197 166 49 MET C C 176.044 0.2 1 198 166 49 MET CA C 55.828 0.2 1 199 166 49 MET CB C 32.717 0.2 1 200 167 50 ASP HA H 4.708 0.05 1 201 168 51 GLU HA H 4.705 0.05 1 202 169 52 TYR H H 8.167 0.05 1 203 169 52 TYR HA H 4.623 0.05 1 204 169 52 TYR C C 175.78 0.2 1 205 169 52 TYR CA C 57.832 0.2 1 206 169 52 TYR CB C 38.889 0.2 1 207 170 53 SER H H 8.228 0.05 1 208 170 53 SER HA H 4.465 0.05 1 209 170 53 SER C C 174.23 0.2 1 210 170 53 SER CA C 58.12 0.2 1 211 170 53 SER CB C 64.172 0.2 1 212 171 54 ASN H H 8.489 0.05 1 213 171 54 ASN HA H 4.716 0.05 1 214 171 54 ASN C C 175.303 0.2 1 215 171 54 ASN CA C 53.4 0.2 1 216 171 54 ASN CB C 38.745 0.2 1 217 172 55 GLN H H 8.353 0.05 1 218 172 55 GLN HA H 4.289 0.05 1 219 172 55 GLN C C 175.701 0.2 1 220 172 55 GLN CA C 56.234 0.2 1 221 172 55 GLN CB C 29.297 0.2 1 222 173 56 ASN H H 8.422 0.05 1 223 173 56 ASN HA H 4.656 0.05 1 224 173 56 ASN C C 174.851 0.2 1 225 173 56 ASN CA C 53.47 0.2 1 226 173 56 ASN CB C 38.87 0.2 1 227 174 57 ASN H H 8.291 0.05 1 228 174 57 ASN HA H 4.684 0.05 1 229 174 57 ASN C C 174.779 0.2 1 230 174 57 ASN CA C 53.279 0.2 1 231 174 57 ASN CB C 38.832 0.2 1 232 175 58 PHE H H 8.117 0.05 1 233 175 58 PHE HA H 4.627 0.05 1 234 175 58 PHE C C 175.547 0.2 1 235 175 58 PHE CA C 57.795 0.2 1 236 175 58 PHE CB C 39.184 0.2 1 237 176 59 VAL H H 8.083 0.05 1 238 176 59 VAL HA H 4.023 0.05 1 239 176 59 VAL C C 175.715 0.2 1 240 176 59 VAL CA C 62.569 0.2 1 241 176 59 VAL CB C 32.758 0.2 1 242 177 60 HIS H H 8.609 0.05 1 243 177 60 HIS HA H 4.775 0.05 1 244 177 60 HIS C C 174.002 0.2 1 245 177 60 HIS CA C 55.15 0.2 1 246 177 60 HIS CB C 29.074 0.2 1 247 182 65 ILE H H 8.232 0.05 1 248 182 65 ILE HA H 4.282 0.05 1 249 182 65 ILE C C 175.888 0.2 1 250 182 65 ILE CA C 61.089 0.2 1 251 182 65 ILE CB C 39.112 0.2 1 252 183 66 THR H H 8.355 0.05 1 253 183 66 THR HA H 4.437 0.05 1 254 183 66 THR C C 174.308 0.2 1 255 183 66 THR CA C 61.951 0.2 1 256 183 66 THR CB C 69.989 0.2 1 257 184 67 ILE C C 175.928 0.2 1 258 184 67 ILE CA C 60.955 0.2 1 259 184 67 ILE CB C 38.714 0.2 1 260 185 68 LYS C C 176.314 0.2 1 261 185 68 LYS CA C 56.251 0.2 1 262 185 68 LYS CB C 33.1 0.2 1 263 186 69 GLN H H 8.483 0.05 1 264 186 69 GLN HA H 4.329 0.05 1 265 186 69 GLN C C 176.312 0.2 1 266 186 69 GLN CA C 55.795 0.2 1 267 186 69 GLN CB C 29.197 0.2 1 268 187 70 HIS H H 8.752 0.05 1 269 187 70 HIS HA H 4.792 0.05 1 270 187 70 HIS C C 174.38 0.2 1 271 187 70 HIS CA C 55.565 0.2 1 272 187 70 HIS CB C 29.195 0.2 1 273 188 71 THR C C 174.288 0.2 1 274 188 71 THR CA C 61.962 0.2 1 275 188 71 THR CB C 70.223 0.2 1 276 189 72 VAL H H 8.412 0.05 1 277 189 72 VAL HA H 4.295 0.05 1 278 189 72 VAL C C 176.127 0.2 1 279 189 72 VAL CA C 62.186 0.2 1 280 189 72 VAL CB C 33.064 0.2 1 281 190 73 THR H H 8.37 0.05 1 282 190 73 THR HA H 4.53 0.05 1 283 190 73 THR C C 174.634 0.2 1 284 190 73 THR CA C 61.831 0.2 1 285 190 73 THR CB C 70.062 0.2 1 286 191 74 THR H H 8.292 0.05 1 287 191 74 THR HA H 4.496 0.05 1 288 191 74 THR C C 174.618 0.2 1 289 191 74 THR CA C 61.701 0.2 1 290 191 74 THR CB C 70.069 0.2 1 291 192 75 THR H H 8.267 0.05 1 292 192 75 THR HA H 4.5 0.05 1 293 192 75 THR C C 174.7 0.2 1 294 192 75 THR CA C 61.686 0.2 1 295 192 75 THR CB C 70.075 0.2 1 296 193 76 THR H H 8.217 0.05 1 297 193 76 THR HA H 4.392 0.05 1 298 193 76 THR C C 174.546 0.2 1 299 193 76 THR CA C 61.793 0.2 1 300 193 76 THR CB C 70.015 0.2 1 301 194 77 LYS H H 8.38 0.05 1 302 194 77 LYS HA H 4.319 0.05 1 303 194 77 LYS C C 176.878 0.2 1 304 194 77 LYS CA C 56.778 0.2 1 305 194 77 LYS CB C 33.073 0.2 1 306 195 78 GLY H H 8.422 0.05 1 307 195 78 GLY C C 173.914 0.2 1 308 195 78 GLY CA C 45.026 0.2 1 309 196 79 GLU HA H 4.317 0.05 1 310 197 80 ASN H H 8.501 0.05 1 311 197 80 ASN HA H 4.705 0.05 1 312 197 80 ASN C C 174.859 0.2 1 313 197 80 ASN CA C 53.07 0.2 1 314 197 80 ASN CB C 38.841 0.2 1 315 198 81 PHE H H 8.256 0.05 1 316 198 81 PHE HA H 4.309 0.05 1 317 198 81 PHE C C 175.795 0.2 1 318 198 81 PHE CA C 57.991 0.2 1 319 198 81 PHE CB C 39.412 0.2 1 320 199 82 THR H H 8.173 0.05 1 321 199 82 THR HA H 4.355 0.05 1 322 199 82 THR C C 174.389 0.2 1 323 199 82 THR CA C 61.991 0.2 1 324 199 82 THR CB C 70.088 0.2 1 325 200 83 GLU HA H 4.417 0.05 1 326 201 84 THR H H 8.188 0.05 1 327 201 84 THR HA H 4.348 0.05 1 328 201 84 THR C C 174.248 0.2 1 329 201 84 THR CA C 62.17 0.2 1 330 201 84 THR CB C 69.909 0.2 1 331 202 85 ASP H H 8.473 0.05 1 332 202 85 ASP HA H 4.767 0.05 1 333 202 85 ASP C C 175.013 0.2 1 334 202 85 ASP CA C 53.113 0.2 1 335 203 86 VAL H H 8.036 0.05 1 336 203 86 VAL HA H 4.075 0.05 1 337 203 86 VAL C C 176.048 0.2 1 338 203 86 VAL CA C 62.87 0.2 1 339 203 86 VAL CB C 32.708 0.2 1 340 204 87 LYS H H 8.334 0.05 1 341 204 87 LYS HA H 4.307 0.05 1 342 204 87 LYS C C 176.627 0.2 1 343 204 87 LYS CA C 56.671 0.2 1 344 204 87 LYS CB C 32.845 0.2 1 345 205 88 MET H H 8.351 0.05 1 346 205 88 MET HA H 4.462 0.05 1 347 205 88 MET C C 176.191 0.2 1 348 205 88 MET CA C 55.899 0.2 1 349 205 88 MET CB C 32.962 0.2 1 350 206 89 MET H H 8.394 0.05 1 351 206 89 MET HA H 4.373 0.05 1 352 206 89 MET C C 176.16 0.2 1 353 206 89 MET CA C 55.746 0.2 1 354 206 89 MET CB C 32.964 0.2 1 355 207 90 GLU HA H 4.39 0.05 1 356 208 91 ARG H H 8.424 0.05 1 357 208 91 ARG HA H 4.334 0.05 1 358 210 93 VAL H H 8.302 0.05 1 359 210 93 VAL HA H 4.171 0.05 1 360 210 93 VAL C C 175.957 0.2 1 361 210 93 VAL CA C 62.366 0.2 1 362 210 93 VAL CB C 32.77 0.2 1 363 211 94 GLU HA H 4.406 0.05 1 364 212 95 GLN H H 8.512 0.05 1 365 212 95 GLN HA H 4.422 0.05 1 366 212 95 GLN C C 175.703 0.2 1 367 212 95 GLN CA C 55.8 0.2 1 368 212 95 GLN CB C 29.736 0.2 1 369 213 96 MET H H 8.572 0.05 1 370 213 96 MET HA H 4.604 0.05 1 371 213 96 MET C C 176.03 0.2 1 372 213 96 MET CA C 55.734 0.2 1 373 213 96 MET CB C 33.285 0.2 1 374 214 97 CYS H H 8.631 0.05 1 375 214 97 CYS HA H 4.794 0.05 1 376 214 97 CYS C C 174.3 0.2 1 377 215 98 ILE H H 8.486 0.05 1 378 215 98 ILE HA H 4.304 0.05 1 379 215 98 ILE C C 176.123 0.2 1 380 215 98 ILE CA C 61.293 0.2 1 381 216 99 THR H H 8.311 0.05 1 382 216 99 THR HA H 4.371 0.05 1 383 216 99 THR C C 174.382 0.2 1 384 216 99 THR CA C 62.083 0.2 1 385 216 99 THR CB C 69.984 0.2 1 386 217 100 GLN H H 8.37 0.05 1 387 217 100 GLN HA H 4.456 0.05 1 388 217 100 GLN C C 175.554 0.2 1 389 221 104 GLU HA H 4.395 0.05 1 390 222 105 SER H H 8.375 0.05 1 391 222 105 SER HA H 4.453 0.05 1 392 222 105 SER C C 174.536 0.2 1 393 222 105 SER CA C 58.612 0.2 1 394 222 105 SER CB C 64.015 0.2 1 395 223 106 GLN H H 8.392 0.05 1 396 223 106 GLN HA H 4.424 0.05 1 397 223 106 GLN C C 175.644 0.2 1 398 223 106 GLN CA C 56.088 0.2 1 399 223 106 GLN CB C 29.383 0.2 1 400 224 107 ALA H H 8.227 0.05 1 401 224 107 ALA HA H 4.235 0.05 1 402 224 107 ALA C C 177.261 0.2 1 403 224 107 ALA CA C 52.653 0.2 1 404 224 107 ALA CB C 19.139 0.2 1 405 225 108 TYR H H 8.047 0.05 1 406 225 108 TYR HA H 4.465 0.05 1 407 225 108 TYR C C 175.414 0.2 1 408 225 108 TYR CA C 58.178 0.2 1 409 225 108 TYR CB C 38.945 0.2 1 410 226 109 TYR H H 7.982 0.05 1 411 226 109 TYR HA H 4.53 0.05 1 412 226 109 TYR C C 175.304 0.2 1 413 226 109 TYR CA C 57.834 0.2 1 414 226 109 TYR CB C 38.946 0.2 1 415 227 110 GLN H H 8.244 0.05 1 416 227 110 GLN HA H 4.281 0.05 1 417 227 110 GLN C C 175.558 0.2 1 418 227 110 GLN CA C 55.763 0.2 1 419 227 110 GLN CB C 29.568 0.2 1 420 228 111 ARG H H 8.386 0.05 1 421 228 111 ARG HA H 4.311 0.05 1 422 228 111 ARG C C 176.65 0.2 1 423 228 111 ARG CA C 56.355 0.2 1 424 228 111 ARG CB C 30.864 0.2 1 425 229 112 GLY H H 8.464 0.05 1 426 229 112 GLY C C 173.7 0.2 1 427 229 112 GLY CA C 45.088 0.2 1 428 230 113 SER H H 8.242 0.05 1 429 230 113 SER HA H 4.545 0.05 1 430 230 113 SER CA C 57.913 0.2 1 431 230 113 SER CB C 64.174 0.2 1 stop_ save_