data_17084 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of mouse PrP fragment 121-231 at 20 C. ; _BMRB_accession_number 17084 _BMRB_flat_file_name bmr17084.str _Entry_type original _Submission_date 2010-07-28 _Accession_date 2010-07-28 _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 Christen Barbara . . 2 Damberger Fred F. . 3 Perez Daniel R. . 4 Hornemann Simone . . 5 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 417 "13C chemical shifts" 366 "15N chemical shifts" 129 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17081 'Prion Protein with Mutation Y169G' 17082 'Prion Protein with Mutation F175A' 17087 'Prion Protein with mutation Y169A, Y225A, and Y226A' stop_ _Original_release_date 2012-08-02 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Temperature-dependent conformational exchange in the cellular form of prion proteins' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Christen Barbara . . 2 Damberger Fred F. . 3 Perez Daniel R. . 4 Hornemann Simone . . 5 Wuthrich Kurt . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name prion _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label prion $prion stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_prion _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common prion _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; GSVVGGLGGYMLGSAMSRPM IHFGNDWEDRYYRENMYRYP NQVYYRPVDQYSNQNNFVHD CVNITIKQHTVTTTTKGENF TETDVKMMERVVEQMCVTQY QKESQAYYDGRRSS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 119 GLY 2 120 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 CYS 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 CYS 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 2015-10-14 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 15845 Prion_Protein 100.00 114 99.12 100.00 3.41e-78 BMRB 16071 mPrP90 99.12 144 99.12 100.00 4.91e-78 BMRB 16075 mPrP90_M129V 99.12 141 98.23 100.00 2.19e-77 BMRB 16076 mPrP90_P102L 99.12 141 99.12 100.00 3.51e-78 BMRB 16077 mPrP90_P105L 99.12 141 99.12 100.00 3.51e-78 BMRB 16078 mPrP90_A117V 99.12 142 99.12 100.00 6.32e-78 BMRB 16079 mPrP90_3AV 99.12 142 99.12 100.00 1.16e-77 BMRB 16080 mPrP90_2II 99.12 142 99.12 100.00 5.54e-78 BMRB 16184 mpp_121-231 100.00 114 98.25 98.25 4.53e-77 BMRB 16185 mpp_121-231 100.00 114 99.12 99.12 2.32e-78 BMRB 16722 "mouse prion protein double mutant D167S, N173K" 99.12 113 99.12 99.12 3.27e-77 BMRB 16723 "mouse prion protein double mutant D167S, N173K" 99.12 113 98.23 98.23 1.98e-76 BMRB 17081 "Prion with Y169G mutation" 100.00 114 99.12 99.12 1.59e-77 BMRB 17082 mPrP121-231_F175A 100.00 114 99.12 99.12 9.93e-78 BMRB 17087 "Prion with Y169A, Y225A, Y226A mutation" 100.00 114 97.37 97.37 2.93e-76 BMRB 17174 Mouse_prion 100.00 114 100.00 100.00 7.07e-79 BMRB 17213 entity 100.00 114 99.12 99.12 5.39e-78 BMRB 17758 mPrP(121-232) 100.00 114 100.00 100.00 7.07e-79 BMRB 17759 mPrP(121-232) 100.00 114 98.25 98.25 4.34e-76 PDB 1AG2 "Prion Protein Domain Prp(121-231) From Mouse, Nmr, 2 Minimized Average Structure" 89.47 103 100.00 100.00 8.47e-70 PDB 1XYX "Mouse Prion Protein Fragment 121-231" 98.25 112 100.00 100.00 2.84e-77 PDB 1Y15 "Mouse Prion Protein With Mutation N174t" 98.25 112 99.11 99.11 1.80e-76 PDB 1Y16 "Mouse Prion Protein With Mutations S170n And N174t" 98.25 112 98.21 99.11 8.10e-76 PDB 2K5O "Mouse Prion Protein (121-231) With Mutation S170n" 100.00 114 99.12 100.00 3.41e-78 PDB 2KFM "Mouse Prion Protein (121-231) With Mutations Y225a And Y226a" 100.00 114 98.25 98.25 4.53e-77 PDB 2KFO "Mouse Prion Protein (121-231) With Mutation V166a" 100.00 114 99.12 99.12 2.32e-78 PDB 2KU5 "Mouse Prion Protein (121-231) With Mutation D167s" 99.12 113 99.12 99.12 3.27e-77 PDB 2KU6 "Mouse Prion Protein (121-231) With Mutations D167s And N173k" 99.12 113 98.23 98.23 1.98e-76 PDB 2L1D "Mouse Prion Protein (121-231) Containing The Substitution Y169g" 100.00 114 99.12 99.12 1.59e-77 PDB 2L1E "Mouse Prion Protein (121-231) Containing The Substitution F175a" 100.00 114 99.12 99.12 9.93e-78 PDB 2L1H "Mouse Prion Protein Fragment 121-231 At 20 C" 100.00 114 100.00 100.00 7.07e-79 PDB 2L1K "Mouse Prion Protein (121-231) Containing The Substitutions Y169a, Y225a, And Y226a" 100.00 114 97.37 97.37 2.93e-76 PDB 2L39 "Mouse Prion Protein Fragment 121-231 At 37 C" 100.00 114 100.00 100.00 7.07e-79 PDB 2L40 "Mouse Prion Protein (121-231) Containing The Substitution Y169a" 100.00 114 99.12 99.12 5.39e-78 PDB 4H88 "Structure Of Pom1 Fab Fragment Complexed With Mouse Prpc Fragment 120- 230" 97.37 111 99.10 99.10 6.17e-76 PDB 4MA7 "Crystal Structure Of Mouse Prion Protein Complexed With Promazine" 98.25 114 99.11 100.00 2.48e-77 PDB 4MA8 "Crystal Structure Of Mouse Prion Protein Complexed With Chlorpromazine" 98.25 114 99.11 100.00 2.48e-77 DBJ BAA08790 "prion protein [Rattus norvegicus]" 100.00 254 98.25 100.00 3.27e-77 DBJ BAE28320 "unnamed protein product [Mus musculus]" 100.00 254 98.25 100.00 2.69e-77 DBJ BAE28693 "unnamed protein product [Mus musculus]" 100.00 254 98.25 99.12 7.47e-77 DBJ BAE29994 "unnamed protein product [Mus musculus]" 100.00 254 98.25 99.12 1.06e-76 DBJ BAE34221 "unnamed protein product [Mus musculus]" 100.00 254 99.12 100.00 1.45e-77 EMBL CAJ18553 "Prnp [Mus musculus]" 100.00 254 99.12 100.00 1.46e-77 GB AAA39996 "prion protein [Mus musculus]" 100.00 254 98.25 100.00 6.70e-77 GB AAA39997 "prion protein [Mus musculus]" 100.00 254 99.12 100.00 1.46e-77 GB AAA39998 "prion protein [Mus musculus]" 100.00 254 98.25 99.12 7.97e-77 GB AAA41947 "prion-related protein, partial [Rattus norvegicus]" 100.00 226 98.25 100.00 8.04e-78 GB AAB30728 "prion protein [Rattus norvegicus]" 100.00 254 98.25 100.00 3.27e-77 REF NP_001265185 "major prion protein precursor [Mus musculus]" 100.00 254 99.12 100.00 1.46e-77 REF NP_035300 "major prion protein precursor [Mus musculus]" 100.00 254 99.12 100.00 1.46e-77 REF NP_036763 "major prion protein precursor [Rattus norvegicus]" 100.00 254 98.25 100.00 3.27e-77 REF XP_006235124 "PREDICTED: major prion protein isoform X1 [Rattus norvegicus]" 100.00 254 98.25 100.00 3.27e-77 REF XP_006984054 "PREDICTED: major prion protein [Peromyscus maniculatus bairdii]" 100.00 254 97.37 99.12 7.90e-76 SP P04925 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 100.00 254 99.12 100.00 1.46e-77 SP P13852 "RecName: Full=Major prion protein; Short=PrP; AltName: CD_antigen=CD230; Flags: Precursor" 100.00 254 98.25 100.00 3.27e-77 SP Q9Z0T3 "RecName: Full=Major prion protein; Short=PrP; AltName: CD_antigen=CD230; Flags: Precursor" 100.00 254 98.25 100.00 5.57e-77 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $prion 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 $prion 'recombinant technology' . Escherichia coli . pRSETA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $prion 1.0 mM '[U-99% 13C; U-99% 15N]' 'sodium acetate' 10 mM [U-2H] 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . www.nmr.ch stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_ATNOS-CANDID _Saveframe_category software _Name ATHNOS-CANDID _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.0.3 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_OPALP _Saveframe_category software _Name OPALP _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 0.01 . M pH 4.5 . pH pressure 1 . atm temperature 293.2 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . 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 DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0000 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 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 '13C aromatic chemical shifts were assigned using the 13C-resolved NOESY that was measured with the 13C carrier centered in the aromatic region.' loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 prion _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 1 119 1 GLY CA C 43.047 0.3 1 2 120 2 SER HA H 4.601 0.020 1 3 120 2 SER CA C 57.846 0.3 1 4 120 2 SER CB C 63.986 0.3 1 5 120 2 SER N N 115.859 0.3 1 6 121 3 VAL HA H 4.180 0.020 1 7 121 3 VAL HB H 2.046 0.020 1 8 121 3 VAL CA C 62.172 0.3 1 9 121 3 VAL CB C 32.715 0.3 1 10 121 3 VAL CG1 C 20.537 0.3 1 11 121 3 VAL CG2 C 21.066 0.3 1 12 121 3 VAL N N 122.384 0.3 1 13 122 4 VAL HA H 4.088 0.020 1 14 122 4 VAL HB H 2.028 0.020 1 15 122 4 VAL CA C 62.339 0.3 1 16 122 4 VAL CB C 32.507 0.3 1 17 122 4 VAL CG1 C 20.789 0.3 1 18 122 4 VAL CG2 C 21.126 0.3 1 19 122 4 VAL N N 125.186 0.3 1 20 123 5 GLY CA C 45.241 0.3 1 21 123 5 GLY N N 113.700 0.3 1 22 124 6 GLY CA C 45.192 0.3 1 23 124 6 GLY N N 108.811 0.3 1 24 125 7 LEU HA H 4.370 0.020 1 25 125 7 LEU HB2 H 1.515 0.020 2 26 125 7 LEU HB3 H 1.622 0.020 2 27 125 7 LEU HG H 1.482 0.020 1 28 125 7 LEU CA C 54.617 0.3 1 29 125 7 LEU CB C 42.376 0.3 1 30 125 7 LEU CD1 C 24.439 0.3 1 31 125 7 LEU CD2 C 23.345 0.3 1 32 125 7 LEU CG C 26.900 0.3 1 33 125 7 LEU N N 121.900 0.3 1 34 126 8 GLY HA2 H 3.909 0.020 1 35 126 8 GLY CA C 46.265 0.3 1 36 126 8 GLY N N 110.089 0.3 1 37 127 9 GLY HA2 H 3.928 0.020 1 38 127 9 GLY CA C 44.979 0.3 1 39 127 9 GLY N N 109.411 0.3 1 40 128 10 TYR HA H 4.430 0.020 1 41 128 10 TYR HB2 H 2.923 0.020 2 42 128 10 TYR HB3 H 2.820 0.020 2 43 128 10 TYR CA C 57.868 0.3 1 44 128 10 TYR CB C 40.233 0.3 1 45 128 10 TYR CD1 C 132.707 0.3 1 46 128 10 TYR CE1 C 118.037 0.3 1 47 128 10 TYR N N 117.829 0.3 1 48 129 11 MET HA H 4.521 0.020 1 49 129 11 MET HB2 H 0.957 0.020 2 50 129 11 MET HB3 H 1.566 0.020 2 51 129 11 MET CA C 53.478 0.3 1 52 129 11 MET CB C 34.470 0.3 1 53 129 11 MET CE C 17.105 0.3 1 54 129 11 MET CG C 32.008 0.3 1 55 129 11 MET N N 121.285 0.3 1 56 130 12 LEU HA H 4.466 0.020 1 57 130 12 LEU HB2 H 0.931 0.020 2 58 130 12 LEU HB3 H 1.596 0.020 2 59 130 12 LEU HG H 1.370 0.020 1 60 130 12 LEU CA C 53.159 0.3 1 61 130 12 LEU CB C 43.525 0.3 1 62 130 12 LEU CD1 C 21.422 0.3 1 63 130 12 LEU CD2 C 25.613 0.3 1 64 130 12 LEU CG C 25.886 0.3 1 65 130 12 LEU N N 121.309 0.3 1 66 131 13 GLY HA2 H 4.424 0.020 1 67 131 13 GLY CA C 44.841 0.3 1 68 131 13 GLY N N 115.348 0.3 1 69 132 14 SER HA H 4.388 0.020 1 70 132 14 SER HB2 H 3.966 0.020 2 71 132 14 SER HB3 H 3.896 0.020 2 72 132 14 SER CA C 58.325 0.3 1 73 132 14 SER CB C 63.802 0.3 1 74 132 14 SER N N 113.720 0.3 1 75 133 15 ALA HA H 4.421 0.020 1 76 133 15 ALA CA C 52.804 0.3 1 77 133 15 ALA CB C 18.253 0.3 1 78 133 15 ALA N N 125.596 0.3 1 79 134 16 MET HA H 4.739 0.020 1 80 134 16 MET HB2 H 2.042 0.020 2 81 134 16 MET HB3 H 1.979 0.020 2 82 134 16 MET HG2 H 2.529 0.020 2 83 134 16 MET HG3 H 2.435 0.020 2 84 134 16 MET CA C 53.743 0.3 1 85 134 16 MET CB C 36.759 0.3 1 86 134 16 MET CE C 17.828 0.3 1 87 134 16 MET CG C 31.457 0.3 1 88 134 16 MET N N 121.596 0.3 1 89 135 17 SER HA H 4.326 0.020 1 90 135 17 SER HB2 H 3.817 0.020 2 91 135 17 SER HB3 H 3.730 0.020 2 92 135 17 SER CA C 58.489 0.3 1 93 135 17 SER CB C 62.855 0.3 1 94 135 17 SER N N 116.183 0.3 1 95 136 18 ARG HA H 4.374 0.020 1 96 136 18 ARG HB2 H 1.842 0.020 2 97 136 18 ARG HB3 H 1.793 0.020 2 98 136 18 ARG HD2 H 3.060 0.020 2 99 136 18 ARG HD3 H 2.937 0.020 2 100 136 18 ARG HE H 6.844 0.020 1 101 136 18 ARG HG2 H 1.595 0.020 2 102 136 18 ARG HG3 H 1.689 0.020 2 103 136 18 ARG CA C 54.718 0.3 1 104 136 18 ARG CB C 28.810 0.3 1 105 136 18 ARG CD C 43.778 0.3 1 106 136 18 ARG CG C 29.284 0.3 1 107 136 18 ARG N N 126.641 0.3 1 108 136 18 ARG NE N 85.738 0.3 1 109 137 19 PRO HA H 4.404 0.020 1 110 137 19 PRO HB2 H 1.766 0.020 2 111 137 19 PRO HB3 H 2.236 0.020 2 112 137 19 PRO HD2 H 3.637 0.020 2 113 137 19 PRO HD3 H 3.917 0.020 2 114 137 19 PRO HG2 H 1.998 0.020 2 115 137 19 PRO HG3 H 2.029 0.020 2 116 137 19 PRO CA C 62.202 0.3 1 117 137 19 PRO CB C 32.284 0.3 1 118 137 19 PRO CD C 50.581 0.3 1 119 137 19 PRO CG C 27.325 0.3 1 120 138 20 MET HA H 4.877 0.020 1 121 138 20 MET HB2 H 2.016 0.020 2 122 138 20 MET HB3 H 1.977 0.020 2 123 138 20 MET HG2 H 2.690 0.020 2 124 138 20 MET HG3 H 2.313 0.020 2 125 138 20 MET CA C 53.887 0.3 1 126 138 20 MET CB C 30.059 0.3 1 127 138 20 MET CE C 16.361 0.3 1 128 138 20 MET CG C 31.775 0.3 1 129 138 20 MET N N 122.234 0.3 1 130 139 21 ILE HA H 3.816 0.020 1 131 139 21 ILE HB H 0.786 0.020 1 132 139 21 ILE HG12 H 0.875 0.020 2 133 139 21 ILE HG13 H 0.734 0.020 2 134 139 21 ILE CA C 59.294 0.3 1 135 139 21 ILE CB C 38.830 0.3 1 136 139 21 ILE CD1 C 12.275 0.3 1 137 139 21 ILE CG1 C 26.585 0.3 1 138 139 21 ILE CG2 C 17.193 0.3 1 139 139 21 ILE N N 124.738 0.3 1 140 140 22 HIS HA H 4.910 0.020 1 141 140 22 HIS HB2 H 3.293 0.020 2 142 140 22 HIS HB3 H 2.939 0.020 2 143 140 22 HIS HD2 H 7.220 0.020 1 144 140 22 HIS HE1 H 8.577 0.020 1 145 140 22 HIS CA C 53.928 0.3 1 146 140 22 HIS CB C 29.467 0.3 1 147 140 22 HIS CD2 C 119.690 0.3 1 148 140 22 HIS CE1 C 136.088 0.3 1 149 140 22 HIS N N 121.950 0.3 1 150 141 23 PHE HA H 4.258 0.020 1 151 141 23 PHE HB2 H 2.785 0.020 2 152 141 23 PHE HB3 H 3.311 0.020 2 153 141 23 PHE HZ H 6.766 0.020 1 154 141 23 PHE CA C 59.466 0.3 1 155 141 23 PHE CB C 40.872 0.3 1 156 141 23 PHE CD1 C 131.998 0.3 1 157 141 23 PHE CE1 C 130.773 0.3 1 158 141 23 PHE CZ C 128.970 0.3 1 159 141 23 PHE N N 124.770 0.3 1 160 142 24 GLY HA2 H 4.109 0.020 1 161 142 24 GLY CA C 45.508 0.3 1 162 142 24 GLY N N 109.161 0.3 1 163 143 25 ASN HA H 4.879 0.020 1 164 143 25 ASN HB2 H 2.715 0.020 2 165 143 25 ASN HB3 H 2.667 0.020 2 166 143 25 ASN HD21 H 7.581 0.020 1 167 143 25 ASN HD22 H 7.471 0.020 1 168 143 25 ASN CA C 52.382 0.3 1 169 143 25 ASN CB C 41.436 0.3 1 170 143 25 ASN N N 114.478 0.3 1 171 143 25 ASN ND2 N 116.150 0.3 1 172 144 26 ASP HA H 4.425 0.020 1 173 144 26 ASP CA C 57.743 0.3 1 174 144 26 ASP CB C 41.003 0.3 1 175 144 26 ASP N N 123.468 0.3 1 176 145 27 TRP HA H 4.229 0.020 1 177 145 27 TRP HD1 H 7.326 0.020 1 178 145 27 TRP HE1 H 10.237 0.020 1 179 145 27 TRP HE3 H 7.352 0.020 1 180 145 27 TRP HH2 H 6.893 0.020 1 181 145 27 TRP HZ2 H 7.425 0.020 1 182 145 27 TRP HZ3 H 6.716 0.020 1 183 145 27 TRP CA C 61.683 0.3 1 184 145 27 TRP CB C 28.243 0.3 1 185 145 27 TRP CD1 C 127.337 0.3 1 186 145 27 TRP CE3 C 120.374 0.3 1 187 145 27 TRP CH2 C 124.812 0.3 1 188 145 27 TRP CZ2 C 114.485 0.3 1 189 145 27 TRP CZ3 C 121.146 0.3 1 190 145 27 TRP N N 120.649 0.3 1 191 145 27 TRP NE1 N 129.719 0.3 1 192 146 28 GLU HA H 3.441 0.020 1 193 146 28 GLU HB2 H 1.844 0.020 2 194 146 28 GLU HB3 H 1.255 0.020 2 195 146 28 GLU HG2 H 2.111 0.020 2 196 146 28 GLU HG3 H 1.567 0.020 2 197 146 28 GLU CA C 59.823 0.3 1 198 146 28 GLU CB C 29.540 0.3 1 199 146 28 GLU CG C 37.423 0.3 1 200 146 28 GLU N N 120.494 0.3 1 201 147 29 ASP HA H 4.659 0.020 1 202 147 29 ASP HB2 H 2.820 0.020 2 203 147 29 ASP HB3 H 2.925 0.020 2 204 147 29 ASP CA C 58.441 0.3 1 205 147 29 ASP CB C 40.384 0.3 1 206 147 29 ASP N N 119.138 0.3 1 207 148 30 ARG HA H 3.966 0.020 1 208 148 30 ARG HD2 H 3.203 0.020 2 209 148 30 ARG HD3 H 3.173 0.020 2 210 148 30 ARG HE H 7.455 0.020 1 211 148 30 ARG HG2 H 1.712 0.020 2 212 148 30 ARG HG3 H 1.479 0.020 2 213 148 30 ARG CA C 59.467 0.3 1 214 148 30 ARG CB C 29.791 0.3 1 215 148 30 ARG CD C 43.311 0.3 1 216 148 30 ARG CG C 27.638 0.3 1 217 148 30 ARG N N 120.086 0.3 1 218 148 30 ARG NE N 85.302 0.3 1 219 149 31 TYR HA H 3.743 0.020 1 220 149 31 TYR HB2 H 2.690 0.020 2 221 149 31 TYR HB3 H 2.315 0.020 2 222 149 31 TYR CA C 62.067 0.3 1 223 149 31 TYR CB C 38.116 0.3 1 224 149 31 TYR CD1 C 133.485 0.3 1 225 149 31 TYR CE1 C 117.753 0.3 1 226 149 31 TYR N N 121.005 0.3 1 227 150 32 TYR HA H 4.086 0.020 1 228 150 32 TYR HB2 H 3.580 0.020 2 229 150 32 TYR HB3 H 3.198 0.020 2 230 150 32 TYR CA C 63.113 0.3 1 231 150 32 TYR CB C 38.393 0.3 1 232 150 32 TYR CD1 C 133.437 0.3 1 233 150 32 TYR CE1 C 118.216 0.3 1 234 150 32 TYR N N 120.485 0.3 1 235 151 33 ARG HA H 3.869 0.020 1 236 151 33 ARG HB2 H 1.951 0.020 2 237 151 33 ARG HB3 H 2.026 0.020 2 238 151 33 ARG HD2 H 3.349 0.020 2 239 151 33 ARG HD3 H 3.270 0.020 2 240 151 33 ARG HE H 7.482 0.020 1 241 151 33 ARG HG2 H 1.996 0.020 2 242 151 33 ARG HG3 H 1.751 0.020 2 243 151 33 ARG CA C 59.916 0.3 1 244 151 33 ARG CB C 29.788 0.3 1 245 151 33 ARG CD C 43.406 0.3 1 246 151 33 ARG CG C 28.493 0.3 1 247 151 33 ARG N N 117.412 0.3 1 248 151 33 ARG NE N 84.926 0.3 1 249 152 34 GLU HA H 4.083 0.020 1 250 152 34 GLU HG2 H 2.438 0.020 2 251 152 34 GLU HG3 H 2.218 0.020 2 252 152 34 GLU CA C 57.844 0.3 1 253 152 34 GLU CB C 29.809 0.3 1 254 152 34 GLU CG C 36.049 0.3 1 255 152 34 GLU N N 115.507 0.3 1 256 153 35 ASN HA H 4.485 0.020 1 257 153 35 ASN HB2 H 2.216 0.020 2 258 153 35 ASN HB3 H 2.140 0.020 2 259 153 35 ASN HD21 H 6.754 0.020 1 260 153 35 ASN HD22 H 6.515 0.020 1 261 153 35 ASN CA C 54.836 0.3 1 262 153 35 ASN CB C 41.134 0.3 1 263 153 35 ASN N N 115.354 0.3 1 264 153 35 ASN ND2 N 116.799 0.3 1 265 154 36 MET HA H 3.448 0.020 1 266 154 36 MET HB2 H 1.577 0.020 2 267 154 36 MET HB3 H 1.243 0.020 2 268 154 36 MET HG2 H 2.290 0.020 2 269 154 36 MET HG3 H 1.785 0.020 2 270 154 36 MET CA C 58.984 0.3 1 271 154 36 MET CB C 30.498 0.3 1 272 154 36 MET CE C 17.223 0.3 1 273 154 36 MET CG C 30.116 0.3 1 274 154 36 MET N N 118.402 0.3 1 275 155 37 TYR HA H 4.125 0.020 1 276 155 37 TYR HB2 H 2.988 0.020 2 277 155 37 TYR HB3 H 2.940 0.020 2 278 155 37 TYR CA C 59.395 0.3 1 279 155 37 TYR CB C 36.096 0.3 1 280 155 37 TYR CD1 C 133.130 0.3 1 281 155 37 TYR CE1 C 118.345 0.3 1 282 155 37 TYR N N 116.393 0.3 1 283 156 38 ARG HA H 4.022 0.020 1 284 156 38 ARG HB2 H 1.322 0.020 2 285 156 38 ARG HB3 H 1.994 0.020 2 286 156 38 ARG HD2 H 3.192 0.020 2 287 156 38 ARG HD3 H 3.061 0.020 2 288 156 38 ARG HE H 7.322 0.020 1 289 156 38 ARG HG2 H 1.280 0.020 2 290 156 38 ARG HG3 H 0.529 0.020 2 291 156 38 ARG HH21 H 6.445 0.020 1 292 156 38 ARG CA C 56.295 0.3 1 293 156 38 ARG CB C 30.632 0.3 1 294 156 38 ARG CD C 44.264 0.3 1 295 156 38 ARG CG C 27.257 0.3 1 296 156 38 ARG N N 118.656 0.3 1 297 156 38 ARG NE N 84.748 0.3 1 298 157 39 TYR HA H 5.025 0.020 1 299 157 39 TYR CA C 52.681 0.3 1 300 157 39 TYR CB C 34.988 0.3 1 301 157 39 TYR CD1 C 131.110 0.3 1 302 157 39 TYR CE1 C 117.131 0.3 1 303 157 39 TYR N N 120.698 0.3 1 304 158 40 PRO HA H 4.406 0.020 1 305 158 40 PRO HB2 H 1.680 0.020 2 306 158 40 PRO HB3 H 2.426 0.020 2 307 158 40 PRO HD2 H 3.111 0.020 2 308 158 40 PRO HD3 H 3.286 0.020 2 309 158 40 PRO HG2 H 1.547 0.020 2 310 158 40 PRO HG3 H 1.289 0.020 2 311 158 40 PRO CA C 63.432 0.3 1 312 158 40 PRO CB C 32.356 0.3 1 313 158 40 PRO CD C 49.923 0.3 1 314 158 40 PRO CG C 27.248 0.3 1 315 159 41 ASN HA H 4.697 0.020 1 316 159 41 ASN HB2 H 3.746 0.020 2 317 159 41 ASN HB3 H 2.374 0.020 2 318 159 41 ASN HD21 H 7.509 0.020 1 319 159 41 ASN HD22 H 6.809 0.020 1 320 159 41 ASN CA C 51.676 0.3 1 321 159 41 ASN CB C 38.110 0.3 1 322 159 41 ASN N N 115.744 0.3 1 323 159 41 ASN ND2 N 109.099 0.3 1 324 160 42 GLN HA H 4.567 0.020 1 325 160 42 GLN HB2 H 1.975 0.020 2 326 160 42 GLN HB3 H 1.697 0.020 2 327 160 42 GLN HE21 H 7.937 0.020 1 328 160 42 GLN HE22 H 7.022 0.020 1 329 160 42 GLN HG2 H 2.161 0.020 2 330 160 42 GLN HG3 H 2.022 0.020 2 331 160 42 GLN CA C 54.098 0.3 1 332 160 42 GLN CB C 33.583 0.3 1 333 160 42 GLN CG C 34.015 0.3 1 334 160 42 GLN N N 113.911 0.3 1 335 160 42 GLN NE2 N 112.876 0.3 1 336 161 43 VAL HA H 4.939 0.020 1 337 161 43 VAL HB H 2.630 0.020 1 338 161 43 VAL CA C 58.614 0.3 1 339 161 43 VAL CB C 33.928 0.3 1 340 161 43 VAL CG1 C 23.533 0.3 1 341 161 43 VAL CG2 C 18.189 0.3 1 342 161 43 VAL N N 112.971 0.3 1 343 162 44 TYR HA H 5.569 0.020 1 344 162 44 TYR HB2 H 2.603 0.020 2 345 162 44 TYR HB3 H 2.554 0.020 2 346 162 44 TYR CA C 56.889 0.3 1 347 162 44 TYR CB C 41.921 0.3 1 348 162 44 TYR CD1 C 132.876 0.3 1 349 162 44 TYR CE1 C 118.290 0.3 1 350 162 44 TYR N N 121.424 0.3 1 351 163 45 TYR HA H 4.802 0.020 1 352 163 45 TYR HB2 H 2.664 0.020 2 353 163 45 TYR HB3 H 2.617 0.020 2 354 163 45 TYR CA C 55.932 0.3 1 355 163 45 TYR CB C 40.257 0.3 1 356 163 45 TYR CD1 C 134.003 0.3 1 357 163 45 TYR CE1 C 117.653 0.3 1 358 163 45 TYR N N 111.009 0.3 1 359 164 46 ARG HA H 4.622 0.020 1 360 164 46 ARG HB2 H 1.600 0.020 2 361 164 46 ARG HB3 H 1.642 0.020 2 362 164 46 ARG HD2 H 2.785 0.020 2 363 164 46 ARG HD3 H 2.841 0.020 2 364 164 46 ARG HE H 6.640 0.020 1 365 164 46 ARG HG2 H 1.049 0.020 2 366 164 46 ARG HG3 H 1.039 0.020 2 367 164 46 ARG CA C 53.381 0.3 1 368 164 46 ARG CB C 29.764 0.3 1 369 164 46 ARG CD C 43.410 0.3 1 370 164 46 ARG CG C 27.575 0.3 1 371 164 46 ARG N N 120.720 0.3 1 372 164 46 ARG NE N 84.853 0.3 1 373 165 47 PRO HA H 4.581 0.020 1 374 165 47 PRO HB2 H 1.933 0.020 2 375 165 47 PRO HB3 H 2.468 0.020 2 376 165 47 PRO HD2 H 3.659 0.020 2 377 165 47 PRO HD3 H 3.435 0.020 2 378 165 47 PRO HG2 H 2.110 0.020 2 379 165 47 PRO HG3 H 1.994 0.020 2 380 165 47 PRO CA C 63.359 0.3 1 381 165 47 PRO CB C 32.554 0.3 1 382 165 47 PRO CD C 50.228 0.3 1 383 165 47 PRO CG C 28.246 0.3 1 384 166 48 VAL HA H 4.235 0.020 1 385 166 48 VAL HB H 1.955 0.020 1 386 166 48 VAL CA C 64.845 0.3 1 387 166 48 VAL CB C 32.413 0.3 1 388 166 48 VAL CG1 C 21.525 0.3 1 389 166 48 VAL CG2 C 21.934 0.3 1 390 166 48 VAL N N 119.623 0.3 1 391 168 50 GLN HA H 4.062 0.020 1 392 168 50 GLN HB2 H 1.794 0.020 2 393 168 50 GLN HB3 H 1.883 0.020 2 394 168 50 GLN HE21 H 7.535 0.020 1 395 168 50 GLN HE22 H 6.838 0.020 1 396 168 50 GLN CA C 56.173 0.3 1 397 168 50 GLN CB C 27.460 0.3 1 398 168 50 GLN CG C 32.131 0.3 1 399 168 50 GLN NE2 N 112.781 0.3 1 400 169 51 TYR HA H 4.873 0.020 1 401 169 51 TYR HB2 H 3.296 0.020 2 402 169 51 TYR HB3 H 2.991 0.020 2 403 169 51 TYR CA C 56.858 0.3 1 404 169 51 TYR CB C 41.336 0.3 1 405 169 51 TYR CD1 C 133.668 0.3 1 406 169 51 TYR CE1 C 118.690 0.3 1 407 170 52 SER HA H 4.572 0.020 1 408 170 52 SER HB2 H 4.022 0.020 2 409 170 52 SER HB3 H 4.009 0.020 2 410 170 52 SER CA C 59.222 0.3 1 411 170 52 SER CB C 63.784 0.3 1 412 171 53 ASN HA H 4.780 0.020 1 413 171 53 ASN HB2 H 3.137 0.020 2 414 171 53 ASN HB3 H 2.991 0.020 2 415 171 53 ASN HD21 H 7.563 0.020 1 416 171 53 ASN HD22 H 6.704 0.020 1 417 171 53 ASN CA C 52.149 0.3 1 418 171 53 ASN CB C 40.124 0.3 1 419 171 53 ASN ND2 N 113.739 0.3 1 420 172 54 GLN HA H 2.781 0.020 1 421 172 54 GLN HB2 H 1.702 0.020 2 422 172 54 GLN HB3 H 1.585 0.020 2 423 172 54 GLN HE21 H 7.300 0.020 1 424 172 54 GLN HE22 H 6.909 0.020 1 425 172 54 GLN HG2 H 1.865 0.020 2 426 172 54 GLN HG3 H 1.251 0.020 2 427 172 54 GLN CA C 59.420 0.3 1 428 172 54 GLN CB C 29.297 0.3 1 429 172 54 GLN CG C 33.877 0.3 1 430 172 54 GLN N N 120.148 0.3 1 431 172 54 GLN NE2 N 111.977 0.3 1 432 173 55 ASN HA H 4.228 0.020 1 433 173 55 ASN HB2 H 2.645 0.020 2 434 173 55 ASN HB3 H 2.734 0.020 2 435 173 55 ASN HD21 H 7.608 0.020 1 436 173 55 ASN HD22 H 6.979 0.020 1 437 173 55 ASN CA C 56.374 0.3 1 438 173 55 ASN CB C 37.694 0.3 1 439 173 55 ASN N N 117.193 0.3 1 440 173 55 ASN ND2 N 112.921 0.3 1 441 174 56 ASN HA H 4.554 0.020 1 442 174 56 ASN HB2 H 3.116 0.020 2 443 174 56 ASN HB3 H 2.951 0.020 2 444 174 56 ASN HD21 H 7.694 0.020 1 445 174 56 ASN HD22 H 7.164 0.020 1 446 174 56 ASN CA C 55.868 0.3 1 447 174 56 ASN CB C 37.926 0.3 1 448 174 56 ASN N N 118.654 0.3 1 449 174 56 ASN ND2 N 112.048 0.3 1 450 175 57 PHE HZ H 6.668 0.020 1 451 175 57 PHE CB C 38.493 0.3 1 452 175 57 PHE CD1 C 133.282 0.3 1 453 175 57 PHE CE1 C 132.055 0.3 1 454 175 57 PHE CZ C 129.112 0.3 1 455 176 58 VAL HA H 3.470 0.020 1 456 176 58 VAL HB H 2.220 0.020 1 457 176 58 VAL CA C 67.714 0.3 1 458 176 58 VAL CB C 31.918 0.3 1 459 176 58 VAL CG1 C 21.746 0.3 1 460 176 58 VAL CG2 C 24.599 0.3 1 461 176 58 VAL N N 120.386 0.3 1 462 177 59 HIS HA H 4.307 0.020 1 463 177 59 HIS HB2 H 3.385 0.020 2 464 177 59 HIS HB3 H 3.339 0.020 2 465 177 59 HIS HD2 H 7.387 0.020 1 466 177 59 HIS HE1 H 8.633 0.020 1 467 177 59 HIS CA C 59.250 0.3 1 468 177 59 HIS CB C 28.218 0.3 1 469 177 59 HIS CD2 C 119.973 0.3 1 470 177 59 HIS CE1 C 136.141 0.3 1 471 177 59 HIS N N 116.715 0.3 1 472 178 60 ASP HA H 4.561 0.020 1 473 178 60 ASP HB2 H 2.964 0.020 2 474 178 60 ASP HB3 H 2.945 0.020 2 475 178 60 ASP CA C 57.190 0.3 1 476 178 60 ASP CB C 41.305 0.3 1 477 178 60 ASP N N 118.628 0.3 1 478 179 61 CYS HA H 4.736 0.020 1 479 179 61 CYS HB2 H 3.287 0.020 2 480 179 61 CYS HB3 H 2.904 0.020 2 481 179 61 CYS CA C 58.598 0.3 1 482 179 61 CYS CB C 40.873 0.3 1 483 179 61 CYS N N 119.423 0.3 1 484 180 62 VAL HA H 3.655 0.020 1 485 180 62 VAL HB H 2.156 0.020 1 486 180 62 VAL CA C 66.157 0.3 1 487 180 62 VAL CB C 31.921 0.3 1 488 180 62 VAL CG1 C 21.782 0.3 1 489 180 62 VAL CG2 C 23.637 0.3 1 490 180 62 VAL N N 124.796 0.3 1 491 181 63 ASN HA H 4.315 0.020 1 492 181 63 ASN HB2 H 2.877 0.020 2 493 181 63 ASN HB3 H 2.796 0.020 2 494 181 63 ASN HD21 H 7.678 0.020 1 495 181 63 ASN HD22 H 6.807 0.020 1 496 181 63 ASN CA C 56.467 0.3 1 497 181 63 ASN CB C 38.732 0.3 1 498 181 63 ASN N N 116.495 0.3 1 499 181 63 ASN ND2 N 112.175 0.3 1 500 182 64 ILE HA H 3.757 0.020 1 501 182 64 ILE HB H 1.592 0.020 1 502 182 64 ILE HG12 H 0.929 0.020 2 503 182 64 ILE HG13 H 0.820 0.020 2 504 182 64 ILE CA C 61.906 0.3 1 505 182 64 ILE CB C 36.344 0.3 1 506 182 64 ILE CD1 C 10.898 0.3 1 507 182 64 ILE CG1 C 27.427 0.3 1 508 182 64 ILE CG2 C 18.341 0.3 1 509 182 64 ILE N N 118.871 0.3 1 510 183 65 THR HA H 4.084 0.020 1 511 183 65 THR HB H 4.484 0.020 1 512 183 65 THR HG1 H 6.409 0.020 1 513 183 65 THR CA C 68.666 0.3 1 514 183 65 THR CB C 68.178 0.3 1 515 183 65 THR CG2 C 22.219 0.3 1 516 183 65 THR N N 118.401 0.3 1 517 184 66 ILE HA H 3.703 0.020 1 518 184 66 ILE HB H 2.083 0.020 1 519 184 66 ILE HG12 H 1.858 0.020 2 520 184 66 ILE HG13 H 1.172 0.020 2 521 184 66 ILE CA C 65.907 0.3 1 522 184 66 ILE CB C 36.753 0.3 1 523 184 66 ILE CD1 C 12.984 0.3 1 524 184 66 ILE CG1 C 29.957 0.3 1 525 184 66 ILE CG2 C 16.675 0.3 1 526 184 66 ILE N N 121.010 0.3 1 527 185 67 LYS HA H 3.974 0.020 1 528 185 67 LYS HB2 H 1.873 0.020 2 529 185 67 LYS HB3 H 1.825 0.020 2 530 185 67 LYS HG2 H 1.533 0.020 2 531 185 67 LYS HG3 H 1.362 0.020 2 532 185 67 LYS CA C 59.363 0.3 1 533 185 67 LYS CB C 32.454 0.3 1 534 185 67 LYS CD C 29.256 0.3 1 535 185 67 LYS CE C 41.783 0.3 1 536 185 67 LYS CG C 24.867 0.3 1 537 185 67 LYS N N 122.939 0.3 1 538 186 68 GLN HA H 4.038 0.020 1 539 186 68 GLN HB2 H 1.996 0.020 2 540 186 68 GLN HB3 H 1.892 0.020 2 541 186 68 GLN HE21 H 6.777 0.020 1 542 186 68 GLN HE22 H 6.731 0.020 1 543 186 68 GLN HG2 H 2.087 0.020 2 544 186 68 GLN HG3 H 1.594 0.020 2 545 186 68 GLN CA C 57.584 0.3 1 546 186 68 GLN CB C 28.067 0.3 1 547 186 68 GLN CG C 33.438 0.3 1 548 186 68 GLN N N 116.422 0.3 1 549 186 68 GLN NE2 N 110.227 0.3 1 550 187 69 HIS HA H 4.603 0.020 1 551 187 69 HIS HB2 H 3.349 0.020 2 552 187 69 HIS HB3 H 3.269 0.020 2 553 187 69 HIS HD2 H 7.174 0.020 1 554 187 69 HIS HE1 H 8.071 0.020 1 555 187 69 HIS CA C 58.856 0.3 1 556 187 69 HIS CB C 30.632 0.3 1 557 187 69 HIS CD2 C 118.268 0.3 1 558 187 69 HIS CE1 C 138.263 0.3 1 559 187 69 HIS N N 118.033 0.3 1 560 188 70 THR HA H 4.163 0.020 1 561 188 70 THR HB H 4.438 0.020 1 562 188 70 THR CA C 65.360 0.3 1 563 188 70 THR CB C 68.954 0.3 1 564 188 70 THR CG2 C 21.236 0.3 1 565 188 70 THR N N 114.153 0.3 1 566 189 71 VAL HA H 3.962 0.020 1 567 189 71 VAL HB H 2.217 0.020 1 568 189 71 VAL CA C 65.166 0.3 1 569 189 71 VAL CB C 31.961 0.3 1 570 189 71 VAL CG1 C 21.001 0.3 1 571 189 71 VAL CG2 C 21.649 0.3 1 572 189 71 VAL N N 122.221 0.3 1 573 190 72 THR HA H 4.213 0.020 1 574 190 72 THR HB H 4.291 0.020 1 575 190 72 THR CA C 63.991 0.3 1 576 190 72 THR CB C 69.079 0.3 1 577 190 72 THR CG2 C 21.600 0.3 1 578 190 72 THR N N 115.383 0.3 1 579 191 73 THR HA H 4.165 0.020 1 580 191 73 THR HB H 4.136 0.020 1 581 191 73 THR CA C 64.078 0.3 1 582 191 73 THR CB C 68.908 0.3 1 583 191 73 THR CG2 C 21.287 0.3 1 584 191 73 THR N N 115.034 0.3 1 585 192 74 THR HA H 4.371 0.020 1 586 192 74 THR HB H 4.355 0.020 1 587 192 74 THR CA C 64.284 0.3 1 588 192 74 THR CB C 69.079 0.3 1 589 192 74 THR CG2 C 21.404 0.3 1 590 192 74 THR N N 116.752 0.3 1 591 193 75 THR HA H 4.194 0.020 1 592 193 75 THR HB H 4.266 0.020 1 593 193 75 THR CA C 64.219 0.3 1 594 193 75 THR CB C 69.118 0.3 1 595 193 75 THR CG2 C 21.597 0.3 1 596 193 75 THR N N 116.338 0.3 1 597 194 76 LYS HA H 4.360 0.020 1 598 194 76 LYS HB2 H 1.963 0.020 2 599 194 76 LYS HB3 H 1.832 0.020 2 600 194 76 LYS HG2 H 1.509 0.020 2 601 194 76 LYS HG3 H 1.455 0.020 2 602 194 76 LYS CA C 56.374 0.3 1 603 194 76 LYS CB C 32.534 0.3 1 604 194 76 LYS CD C 28.967 0.3 1 605 194 76 LYS CE C 41.838 0.3 1 606 194 76 LYS CG C 24.816 0.3 1 607 194 76 LYS N N 121.273 0.3 1 608 195 77 GLY HA2 H 4.082 0.020 1 609 195 77 GLY CA C 45.356 0.3 1 610 195 77 GLY N N 109.129 0.3 1 611 196 78 GLU HA H 4.252 0.020 1 612 196 78 GLU HG2 H 2.018 0.020 2 613 196 78 GLU HG3 H 2.110 0.020 2 614 196 78 GLU CA C 55.641 0.3 1 615 196 78 GLU CB C 30.662 0.3 1 616 196 78 GLU CG C 35.562 0.3 1 617 196 78 GLU N N 120.137 0.3 1 618 197 79 ASN HA H 4.658 0.020 1 619 197 79 ASN HB2 H 2.684 0.020 2 620 197 79 ASN HB3 H 2.615 0.020 2 621 197 79 ASN HD21 H 7.574 0.020 1 622 197 79 ASN HD22 H 6.855 0.020 1 623 197 79 ASN CA C 52.750 0.3 1 624 197 79 ASN CB C 40.202 0.3 1 625 197 79 ASN N N 119.981 0.3 1 626 197 79 ASN ND2 N 113.288 0.3 1 627 198 80 PHE HA H 5.305 0.020 1 628 198 80 PHE HB2 H 2.982 0.020 2 629 198 80 PHE HB3 H 3.174 0.020 2 630 198 80 PHE CA C 56.520 0.3 1 631 198 80 PHE CB C 39.978 0.3 1 632 198 80 PHE CD1 C 131.356 0.3 1 633 198 80 PHE CE1 C 130.000 0.3 1 634 198 80 PHE N N 122.139 0.3 1 635 199 81 THR HA H 4.628 0.020 1 636 199 81 THR HB H 4.846 0.020 1 637 199 81 THR CA C 60.390 0.3 1 638 199 81 THR CB C 72.027 0.3 1 639 199 81 THR CG2 C 21.636 0.3 1 640 199 81 THR N N 116.397 0.3 1 641 200 82 GLU HA H 4.087 0.020 1 642 200 82 GLU HB2 H 2.134 0.020 2 643 200 82 GLU HB3 H 2.074 0.020 2 644 200 82 GLU HG2 H 2.428 0.020 2 645 200 82 GLU HG3 H 2.358 0.020 2 646 200 82 GLU CA C 59.705 0.3 1 647 200 82 GLU CB C 28.662 0.3 1 648 200 82 GLU CG C 35.756 0.3 1 649 200 82 GLU N N 120.011 0.3 1 650 201 83 THR HA H 3.820 0.020 1 651 201 83 THR HB H 3.757 0.020 1 652 201 83 THR CA C 66.766 0.3 1 653 201 83 THR CB C 68.588 0.3 1 654 201 83 THR CG2 C 21.245 0.3 1 655 201 83 THR N N 116.571 0.3 1 656 202 84 ASP HA H 4.585 0.020 1 657 202 84 ASP HB2 H 3.342 0.020 2 658 202 84 ASP HB3 H 2.578 0.020 2 659 202 84 ASP CA C 57.930 0.3 1 660 202 84 ASP CB C 41.432 0.3 1 661 202 84 ASP N N 120.250 0.3 1 662 203 85 VAL HA H 3.319 0.020 1 663 203 85 VAL HB H 2.120 0.020 1 664 203 85 VAL CA C 67.655 0.3 1 665 203 85 VAL CB C 31.576 0.3 1 666 203 85 VAL CG1 C 22.719 0.3 1 667 203 85 VAL CG2 C 21.169 0.3 1 668 203 85 VAL N N 119.827 0.3 1 669 204 86 LYS HA H 4.073 0.020 1 670 204 86 LYS HG2 H 1.624 0.020 2 671 204 86 LYS HG3 H 1.427 0.020 2 672 204 86 LYS CA C 59.250 0.3 1 673 204 86 LYS CB C 32.146 0.3 1 674 204 86 LYS CD C 29.131 0.3 1 675 204 86 LYS CE C 41.752 0.3 1 676 204 86 LYS CG C 25.099 0.3 1 677 204 86 LYS N N 119.347 0.3 1 678 205 87 MET HA H 4.150 0.020 1 679 205 87 MET HB2 H 2.341 0.020 2 680 205 87 MET HB3 H 1.922 0.020 2 681 205 87 MET HG2 H 3.046 0.020 2 682 205 87 MET HG3 H 2.349 0.020 2 683 205 87 MET CA C 59.721 0.3 1 684 205 87 MET CB C 32.874 0.3 1 685 205 87 MET CE C 18.204 0.3 1 686 205 87 MET CG C 34.019 0.3 1 687 205 87 MET N N 118.766 0.3 1 688 206 88 MET HA H 3.541 0.020 1 689 206 88 MET HB2 H 1.934 0.020 2 690 206 88 MET HB3 H 1.705 0.020 2 691 206 88 MET HG2 H 1.978 0.020 2 692 206 88 MET HG3 H 1.744 0.020 2 693 206 88 MET CA C 59.596 0.3 1 694 206 88 MET CB C 33.444 0.3 1 695 206 88 MET CE C 16.060 0.3 1 696 206 88 MET CG C 32.637 0.3 1 697 206 88 MET N N 118.433 0.3 1 698 207 89 GLU HA H 3.672 0.020 1 699 207 89 GLU HB2 H 2.209 0.020 2 700 207 89 GLU HB3 H 2.047 0.020 2 701 207 89 GLU HG2 H 2.549 0.020 2 702 207 89 GLU HG3 H 2.200 0.020 2 703 207 89 GLU CA C 60.451 0.3 1 704 207 89 GLU CB C 28.131 0.3 1 705 207 89 GLU CG C 35.338 0.3 1 706 207 89 GLU N N 118.420 0.3 1 707 208 90 ARG HA H 4.180 0.020 1 708 208 90 ARG HB2 H 1.904 0.020 2 709 208 90 ARG HB3 H 2.074 0.020 2 710 208 90 ARG HD2 H 3.209 0.020 2 711 208 90 ARG HD3 H 3.126 0.020 2 712 208 90 ARG HE H 7.300 0.020 1 713 208 90 ARG HG2 H 1.797 0.020 2 714 208 90 ARG HG3 H 1.739 0.020 2 715 208 90 ARG CA C 58.265 0.3 1 716 208 90 ARG CB C 29.879 0.3 1 717 208 90 ARG CD C 42.307 0.3 1 718 208 90 ARG CG C 26.784 0.3 1 719 208 90 ARG N N 117.093 0.3 1 720 208 90 ARG NE N 83.297 0.3 1 721 209 91 VAL HA H 3.772 0.020 1 722 209 91 VAL HB H 2.319 0.020 1 723 209 91 VAL CA C 65.891 0.3 1 724 209 91 VAL CB C 32.321 0.3 1 725 209 91 VAL CG1 C 24.182 0.3 1 726 209 91 VAL CG2 C 20.954 0.3 1 727 209 91 VAL N N 119.454 0.3 1 728 210 92 VAL HA H 3.641 0.020 1 729 210 92 VAL HB H 2.256 0.020 1 730 210 92 VAL CA C 66.431 0.3 1 731 210 92 VAL CB C 31.186 0.3 1 732 210 92 VAL CG1 C 24.649 0.3 1 733 210 92 VAL CG2 C 24.185 0.3 1 734 210 92 VAL N N 120.773 0.3 1 735 211 93 GLU HA H 3.595 0.020 1 736 211 93 GLU HB2 H 2.223 0.020 2 737 211 93 GLU HB3 H 2.129 0.020 2 738 211 93 GLU HG2 H 2.206 0.020 2 739 211 93 GLU HG3 H 2.154 0.020 2 740 211 93 GLU CA C 61.070 0.3 1 741 211 93 GLU CB C 28.683 0.3 1 742 211 93 GLU CG C 35.491 0.3 1 743 211 93 GLU N N 120.492 0.3 1 744 212 94 GLN HA H 3.985 0.020 1 745 212 94 GLN HB2 H 2.140 0.020 2 746 212 94 GLN HB3 H 2.168 0.020 2 747 212 94 GLN HE21 H 7.434 0.020 1 748 212 94 GLN HE22 H 6.801 0.020 1 749 212 94 GLN HG2 H 2.471 0.020 2 750 212 94 GLN HG3 H 2.400 0.020 2 751 212 94 GLN CA C 59.101 0.3 1 752 212 94 GLN CB C 27.965 0.3 1 753 212 94 GLN CG C 33.886 0.3 1 754 212 94 GLN N N 115.645 0.3 1 755 212 94 GLN NE2 N 111.850 0.3 1 756 213 95 MET HA H 4.146 0.020 1 757 213 95 MET HB2 H 2.205 0.020 2 758 213 95 MET HB3 H 2.071 0.020 2 759 213 95 MET HG2 H 2.845 0.020 2 760 213 95 MET HG3 H 2.488 0.020 2 761 213 95 MET CA C 59.916 0.3 1 762 213 95 MET CB C 34.345 0.3 1 763 213 95 MET CE C 16.836 0.3 1 764 213 95 MET CG C 32.557 0.3 1 765 213 95 MET N N 119.411 0.3 1 766 214 96 CYS HA H 4.429 0.020 1 767 214 96 CYS HB2 H 3.555 0.020 2 768 214 96 CYS HB3 H 2.892 0.020 2 769 214 96 CYS CA C 60.099 0.3 1 770 214 96 CYS CB C 41.779 0.3 1 771 214 96 CYS N N 119.241 0.3 1 772 215 97 VAL HA H 3.476 0.020 1 773 215 97 VAL HB H 2.300 0.020 1 774 215 97 VAL CA C 67.759 0.3 1 775 215 97 VAL CB C 31.547 0.3 1 776 215 97 VAL CG1 C 23.889 0.3 1 777 215 97 VAL CG2 C 21.197 0.3 1 778 215 97 VAL N N 123.531 0.3 1 779 216 98 THR HA H 3.890 0.020 1 780 216 98 THR HB H 4.301 0.020 1 781 216 98 THR CA C 67.028 0.3 1 782 216 98 THR CB C 68.198 0.3 1 783 216 98 THR CG2 C 22.219 0.3 1 784 216 98 THR N N 118.286 0.3 1 785 217 99 GLN HA H 3.629 0.020 1 786 217 99 GLN HB2 H 2.350 0.020 2 787 217 99 GLN HB3 H 2.111 0.020 2 788 217 99 GLN HE21 H 7.224 0.020 1 789 217 99 GLN HE22 H 6.837 0.020 1 790 217 99 GLN HG2 H 1.764 0.020 2 791 217 99 GLN HG3 H 1.624 0.020 2 792 217 99 GLN CA C 58.686 0.3 1 793 217 99 GLN CB C 28.278 0.3 1 794 217 99 GLN CG C 32.354 0.3 1 795 217 99 GLN N N 122.634 0.3 1 796 217 99 GLN NE2 N 114.781 0.3 1 797 218 100 TYR HA H 2.856 0.020 1 798 218 100 TYR HB2 H 2.988 0.020 2 799 218 100 TYR HB3 H 2.708 0.020 2 800 218 100 TYR CA C 62.045 0.3 1 801 218 100 TYR CB C 37.021 0.3 1 802 218 100 TYR CD1 C 132.602 0.3 1 803 218 100 TYR CE1 C 117.556 0.3 1 804 218 100 TYR N N 120.125 0.3 1 805 219 101 GLN HA H 3.671 0.020 1 806 219 101 GLN HB2 H 2.307 0.020 2 807 219 101 GLN HB3 H 2.061 0.020 2 808 219 101 GLN HE21 H 7.431 0.020 1 809 219 101 GLN HE22 H 6.825 0.020 1 810 219 101 GLN HG2 H 2.695 0.020 2 811 219 101 GLN HG3 H 2.466 0.020 2 812 219 101 GLN CA C 59.001 0.3 1 813 219 101 GLN CB C 27.398 0.3 1 814 219 101 GLN CG C 33.640 0.3 1 815 219 101 GLN N N 119.752 0.3 1 816 219 101 GLN NE2 N 111.032 0.3 1 817 220 102 LYS HA H 4.063 0.020 1 818 220 102 LYS HB2 H 1.871 0.020 2 819 220 102 LYS HB3 H 1.826 0.020 2 820 220 102 LYS HG2 H 1.538 0.020 2 821 220 102 LYS HG3 H 1.379 0.020 2 822 220 102 LYS CA C 60.008 0.3 1 823 220 102 LYS CB C 32.278 0.3 1 824 220 102 LYS CD C 29.296 0.3 1 825 220 102 LYS CE C 41.787 0.3 1 826 220 102 LYS CG C 24.998 0.3 1 827 220 102 LYS N N 119.157 0.3 1 828 221 103 GLU HA H 4.043 0.020 1 829 221 103 GLU HB2 H 2.184 0.020 2 830 221 103 GLU HB3 H 1.581 0.020 2 831 221 103 GLU HG2 H 2.135 0.020 2 832 221 103 GLU HG3 H 2.421 0.020 2 833 221 103 GLU CA C 57.674 0.3 1 834 221 103 GLU CB C 29.487 0.3 1 835 221 103 GLU CG C 36.097 0.3 1 836 221 103 GLU N N 118.063 0.3 1 837 222 104 SER HA H 3.925 0.020 1 838 222 104 SER HB2 H 3.489 0.020 2 839 222 104 SER HB3 H 3.289 0.020 2 840 222 104 SER CA C 61.136 0.3 1 841 222 104 SER CB C 62.348 0.3 1 842 222 104 SER N N 115.374 0.3 1 843 223 105 GLN HA H 4.084 0.020 1 844 223 105 GLN HB2 H 2.124 0.020 2 845 223 105 GLN HB3 H 2.084 0.020 2 846 223 105 GLN HE21 H 7.634 0.020 1 847 223 105 GLN HE22 H 6.828 0.020 1 848 223 105 GLN HG2 H 2.460 0.020 2 849 223 105 GLN HG3 H 2.378 0.020 2 850 223 105 GLN CA C 58.002 0.3 1 851 223 105 GLN CB C 28.423 0.3 1 852 223 105 GLN CG C 33.750 0.3 1 853 223 105 GLN N N 120.789 0.3 1 854 223 105 GLN NE2 N 112.932 0.3 1 855 224 106 ALA HA H 4.179 0.020 1 856 224 106 ALA CA C 54.015 0.3 1 857 224 106 ALA CB C 18.304 0.3 1 858 224 106 ALA N N 120.683 0.3 1 859 225 107 TYR HA H 4.225 0.020 1 860 225 107 TYR HB2 H 2.963 0.020 2 861 225 107 TYR HB3 H 2.839 0.020 2 862 225 107 TYR CA C 59.908 0.3 1 863 225 107 TYR CB C 38.579 0.3 1 864 225 107 TYR CD1 C 133.023 0.3 1 865 225 107 TYR CE1 C 117.582 0.3 1 866 225 107 TYR N N 119.233 0.3 1 867 226 108 TYR HA H 4.236 0.020 1 868 226 108 TYR HB2 H 3.122 0.020 2 869 226 108 TYR HB3 H 2.952 0.020 2 870 226 108 TYR CA C 59.800 0.3 1 871 226 108 TYR CB C 38.033 0.3 1 872 226 108 TYR CD1 C 133.276 0.3 1 873 226 108 TYR CE1 C 117.915 0.3 1 874 226 108 TYR N N 119.541 0.3 1 875 227 109 ASP HA H 4.504 0.020 1 876 227 109 ASP CA C 54.928 0.3 1 877 227 109 ASP CB C 40.389 0.3 1 878 227 109 ASP N N 120.713 0.3 1 879 228 110 GLY CA C 45.519 0.3 1 880 228 110 GLY N N 107.948 0.3 1 881 229 111 ARG HA H 4.298 0.020 1 882 229 111 ARG HB2 H 1.705 0.020 2 883 229 111 ARG HB3 H 1.839 0.020 2 884 229 111 ARG HE H 7.216 0.020 1 885 229 111 ARG CA C 55.972 0.3 1 886 229 111 ARG CB C 30.596 0.3 1 887 229 111 ARG CD C 43.099 0.3 1 888 229 111 ARG CG C 26.892 0.3 1 889 229 111 ARG N N 119.958 0.3 1 890 229 111 ARG NE N 84.684 0.3 1 891 230 112 ARG HA H 4.382 0.020 1 892 230 112 ARG HB2 H 1.770 0.020 2 893 230 112 ARG HB3 H 1.887 0.020 2 894 230 112 ARG HE H 7.207 0.020 1 895 230 112 ARG HG2 H 1.645 0.020 2 896 230 112 ARG HG3 H 1.604 0.020 2 897 230 112 ARG CA C 55.913 0.3 1 898 230 112 ARG CB C 30.877 0.3 1 899 230 112 ARG CD C 43.160 0.3 1 900 230 112 ARG CG C 26.997 0.3 1 901 230 112 ARG N N 121.870 0.3 1 902 230 112 ARG NE N 84.720 0.3 1 903 231 113 SER HA H 4.500 0.020 1 904 231 113 SER HB2 H 3.905 0.020 2 905 231 113 SER HB3 H 3.864 0.020 2 906 231 113 SER CA C 58.163 0.3 1 907 231 113 SER CB C 63.844 0.3 1 908 231 113 SER N N 117.546 0.3 1 909 232 114 SER HA H 4.278 0.020 1 910 232 114 SER CA C 59.865 0.3 1 911 232 114 SER CB C 64.623 0.3 1 912 232 114 SER N N 122.890 0.3 1 stop_ save_