data_6380 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for pig prion protein ; _BMRB_accession_number 6380 _BMRB_flat_file_name bmr6380.str _Entry_type original _Submission_date 2004-11-09 _Accession_date 2004-11-09 _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 Schorn Christian . . 2 Lysek Dominikus A. . 3 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" 616 "13C chemical shifts" 307 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-12-23 original author 'original release' 2005-01-13 update author 'update of the citation' stop_ _Original_release_date 2004-11-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Prion protein NMR structures of cats, dogs, pigs, and sheep ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15647367 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lysek Dominikus A. . 2 Schorn Christian . . 3 Nivon Lucas G. . 4 Esteve-Moya Vicent . . 5 Christen Barbara . . 6 Calzolai Luigi . . 7 'von Schroetter' Christine . . 8 Fiorito Francesco . . 9 Herrmann Torsten . . 10 Guntert Peter . . 11 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 102 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 640 _Page_last 645 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'pig prion protein monomer' _Abbreviation_common 'pig prion protein monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'pig prion protein monomer' $scPrP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_scPrP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'pig prion protein' _Abbreviation_common 'pig prion protein' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; GSVVGGLGGYMLGSAMSRPL IHFGSDYEDRYYRENMYRYP NQVYYRPVDQYSNQNSFVHD CVNITVKQHTVTTTTKGENF TETDVKMIERVVEQMCITQY QKEYEAYAQRGAS ; 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 LEU 21 139 ILE 22 140 HIS 23 141 PHE 24 142 GLY 25 143 SER 26 144 ASP 27 145 TYR 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 SER 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 VAL 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 ILE 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 ILE 98 216 THR 99 217 GLN 100 218 TYR 101 219 GLN 102 220 LYS 103 221 GLU 104 222 TYR 105 223 GLU 106 224 ALA 107 225 TYR 108 226 ALA 109 227 GLN 110 228 ARG 111 229 GLY 112 230 ALA 113 231 SER stop_ _Sequence_homology_query_date 2010-09-18 _Sequence_homology_query_revised_last_date 2010-03-13 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 PDB 1XYQ 'Nmr Structure Of The Pig Prion Protein' 98.23 111 100.00 100.00 1.17e-59 GB AAA92862 'prion protein [Sus scrofa]' 100.00 257 99.12 100.00 9.33e-62 GB AAV83492 'prion protein [Sus scrofa]' 100.00 257 99.12 100.00 9.33e-62 GB AAV83493 'prion protein [Sus scrofa]' 100.00 257 99.12 100.00 9.89e-62 GB AAV83494 'prion protein [Sus scrofa]' 100.00 257 99.12 100.00 9.89e-62 GB AAV83495 'prion protein [Sus scrofa]' 100.00 257 99.12 100.00 9.33e-62 REF NP_001008687 'major prion protein precursor [Sus scrofa]' 100.00 257 99.12 100.00 9.33e-62 SP P49927 'RecName: Full=Major prion protein; Short=PrP; AltName: CD_antigen=CD230; Flags: Precursor' 100.00 257 99.12 100.00 9.33e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $scPrP Pig 9823 Eukaryota Metazoa Sus scrofa 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 $scPrP 'recombinant technology' 'E. coli' Eschericia coli BL21 . 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 $scPrP 1 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_15N_edited_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N edited NOESY' _Sample_label $sample_1 save_ save_13C_edited_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C edited NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 0.05 pH temperature 293 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HNCA '15N edited NOESY' '13C edited NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'pig prion protein monomer' _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 . 1 GLY CA C 43.0 0.1 1 2 . 1 GLY HA2 H 3.89 0.01 1 3 . 1 GLY HA3 H 3.89 0.01 1 4 . 2 SER N N 116.0 0.1 1 5 . 2 SER H H 8.65 0.01 1 6 . 2 SER CA C 57.8 0.1 1 7 . 2 SER HA H 4.57 0.01 1 8 . 2 SER CB C 63.7 0.1 1 9 . 2 SER HB2 H 3.81 0.01 1 10 . 2 SER HB3 H 3.81 0.01 1 11 . 3 VAL N N 122.3 0.1 1 12 . 3 VAL H H 8.37 0.01 1 13 . 3 VAL CA C 62.0 0.1 1 14 . 3 VAL HA H 4.17 0.01 1 15 . 3 VAL CB C 32.2 0.1 1 16 . 3 VAL HB H 2.04 0.01 1 17 . 3 VAL HG1 H 0.91 0.01 2 18 . 3 VAL HG2 H 0.73 0.01 2 19 . 3 VAL CG1 C 20.5 0.1 1 20 . 3 VAL CG2 C 20.5 0.1 1 21 . 4 VAL N N 125.1 0.1 1 22 . 4 VAL H H 8.30 0.01 1 23 . 4 VAL CA C 61.9 0.1 1 24 . 4 VAL HA H 4.07 0.01 1 25 . 4 VAL CB C 32.4 0.1 1 26 . 4 VAL HB H 2.02 0.01 1 27 . 4 VAL HG1 H 0.72 0.01 2 28 . 4 VAL HG2 H 0.90 0.01 2 29 . 4 VAL CG1 C 20.9 0.1 1 30 . 4 VAL CG2 C 20.5 0.1 1 31 . 5 GLY N N 113.7 0.1 1 32 . 5 GLY H H 8.57 0.01 1 33 . 5 GLY CA C 45.2 0.1 1 34 . 5 GLY HA2 H 3.92 0.01 1 35 . 5 GLY HA3 H 3.92 0.01 1 36 . 6 GLY N N 108.9 0.1 1 37 . 6 GLY H H 8.29 0.01 1 38 . 6 GLY CA C 45.0 0.1 1 39 . 6 GLY HA2 H 3.93 0.01 1 40 . 6 GLY HA3 H 3.93 0.01 1 41 . 7 LEU N N 122.1 0.1 1 42 . 7 LEU H H 8.23 0.01 1 43 . 7 LEU CA C 54.2 0.1 1 44 . 7 LEU HA H 4.34 0.01 1 45 . 7 LEU CB C 41.8 0.1 1 46 . 7 LEU HB2 H 1.52 0.01 2 47 . 7 LEU HB3 H 1.58 0.01 2 48 . 7 LEU CG C 26.7 0.1 1 49 . 7 LEU HG H 1.47 0.01 1 50 . 7 LEU HD1 H 0.65 0.01 2 51 . 7 LEU HD2 H 0.54 0.01 2 52 . 7 LEU CD1 C 24.0 0.1 1 53 . 7 LEU CD2 C 22.8 0.1 1 54 . 8 GLY N N 110.2 0.1 1 55 . 8 GLY H H 8.55 0.01 1 56 . 8 GLY CA C 46.0 0.1 1 57 . 8 GLY HA2 H 3.86 0.01 2 58 . 8 GLY HA3 H 3.89 0.01 2 59 . 9 GLY N N 109.5 0.1 1 60 . 9 GLY H H 8.38 0.01 1 61 . 9 GLY CA C 44.8 0.1 1 62 . 9 GLY HA2 H 3.75 0.01 2 63 . 9 GLY HA3 H 3.89 0.01 2 64 . 10 TYR N N 117.8 0.1 1 65 . 10 TYR H H 7.75 0.01 1 66 . 10 TYR CA C 57.8 0.1 1 67 . 10 TYR HA H 4.42 0.01 1 68 . 10 TYR CB C 40.1 0.1 1 69 . 10 TYR HB2 H 2.79 0.01 2 70 . 10 TYR HB3 H 2.89 0.01 2 71 . 10 TYR CD1 C 132.2 0.1 1 72 . 10 TYR HD1 H 6.76 0.01 1 73 . 10 TYR CE1 C 118.8 0.1 1 74 . 10 TYR HE1 H 6.61 0.01 1 75 . 11 MET N N 121.4 0.1 1 76 . 11 MET H H 9.06 0.01 1 77 . 11 MET CA C 53.1 0.1 1 78 . 11 MET HA H 4.51 0.01 1 79 . 11 MET CB C 34.1 0.1 1 80 . 11 MET HB2 H 1.00 0.01 2 81 . 11 MET HB3 H 1.55 0.01 2 82 . 11 MET CG C 31.8 0.1 1 83 . 11 MET HG2 H 2.19 0.01 1 84 . 11 MET HG3 H 2.19 0.01 1 85 . 11 MET HE H 1.92 0.01 1 86 . 11 MET CE C 16.9 0.1 1 87 . 12 LEU N N 121.7 0.1 1 88 . 12 LEU H H 8.09 0.01 1 89 . 12 LEU CA C 52.6 0.1 1 90 . 12 LEU HA H 4.41 0.01 1 91 . 12 LEU CB C 42.8 0.1 1 92 . 12 LEU HB2 H 0.94 0.01 2 93 . 12 LEU HB3 H 1.60 0.01 2 94 . 12 LEU CG C 25.7 0.1 1 95 . 12 LEU HG H 1.38 0.01 1 96 . 12 LEU HD1 H -0.07 0.01 2 97 . 12 LEU HD2 H 0.62 0.01 2 98 . 12 LEU CD1 C 21.0 0.1 1 99 . 12 LEU CD2 C 25.5 0.1 1 100 . 13 GLY N N 115.6 0.1 1 101 . 13 GLY H H 9.34 0.01 1 102 . 13 GLY CA C 44.6 0.1 1 103 . 13 GLY HA2 H 4.09 0.01 2 104 . 13 GLY HA3 H 4.42 0.01 2 105 . 14 SER N N 113.9 0.1 1 106 . 14 SER H H 8.29 0.01 1 107 . 14 SER CA C 58.2 0.1 1 108 . 14 SER HA H 4.38 0.01 1 109 . 14 SER CB C 63.4 0.1 1 110 . 14 SER HB2 H 3.96 0.01 2 111 . 14 SER HB3 H 3.89 0.01 2 112 . 15 ALA N N 125.9 0.1 1 113 . 15 ALA H H 8.73 0.01 1 114 . 15 ALA CA C 52.4 0.1 1 115 . 15 ALA HA H 4.41 0.01 1 116 . 15 ALA HB H 1.24 0.01 1 117 . 15 ALA CB C 18.2 0.1 1 118 . 16 MET N N 121.6 0.1 1 119 . 16 MET H H 8.82 0.01 1 120 . 16 MET CA C 53.6 0.1 1 121 . 16 MET HA H 4.73 0.01 1 122 . 16 MET HB2 H 1.99 0.01 1 123 . 16 MET HB3 H 1.99 0.01 1 124 . 16 MET HG2 H 2.52 0.01 2 125 . 16 MET HG3 H 2.40 0.01 2 126 . 16 MET HE H 2.18 0.01 1 127 . 16 MET CE C 17.4 0.1 1 128 . 17 SER N N 116.0 0.1 1 129 . 17 SER H H 8.43 0.01 1 130 . 17 SER CA C 58.7 0.1 1 131 . 17 SER HA H 4.29 0.01 1 132 . 17 SER CB C 62.9 0.1 1 133 . 17 SER HB2 H 3.81 0.01 2 134 . 17 SER HB3 H 3.73 0.01 2 135 . 18 ARG N N 126.8 0.1 1 136 . 18 ARG H H 8.69 0.01 1 137 . 18 ARG CA C 54.2 0.1 1 138 . 18 ARG HA H 4.37 0.01 1 139 . 18 ARG CB C 28.5 0.1 1 140 . 18 ARG HB2 H 1.59 0.01 1 141 . 18 ARG HB3 H 1.59 0.01 1 142 . 18 ARG CG C 28.9 0.1 1 143 . 18 ARG HG2 H 1.82 0.01 2 144 . 18 ARG HG3 H 1.84 0.01 2 145 . 18 ARG CD C 43.9 0.1 1 146 . 18 ARG HD2 H 3.05 0.01 2 147 . 18 ARG HD3 H 2.95 0.01 2 148 . 18 ARG NE N 86.3 0.1 1 149 . 18 ARG HE H 6.71 0.01 1 150 . 19 PRO CD C 50.0 0.1 1 151 . 19 PRO CA C 61.7 0.1 1 152 . 19 PRO HA H 4.33 0.01 1 153 . 19 PRO CB C 32.2 0.1 1 154 . 19 PRO HB2 H 1.78 0.01 2 155 . 19 PRO HB3 H 2.24 0.01 2 156 . 19 PRO CG C 27.2 0.1 1 157 . 19 PRO HG2 H 2.26 0.01 2 158 . 19 PRO HG3 H 2.00 0.01 2 159 . 19 PRO HD2 H 3.64 0.01 2 160 . 19 PRO HD3 H 3.88 0.01 2 161 . 20 LEU N N 124.1 0.1 1 162 . 20 LEU H H 8.67 0.01 1 163 . 20 LEU CA C 53.8 0.1 1 164 . 20 LEU HA H 4.51 0.01 1 165 . 20 LEU CB C 40.2 0.1 1 166 . 20 LEU HB2 H 1.64 0.01 2 167 . 20 LEU HB3 H 1.50 0.01 2 168 . 20 LEU CG C 27.1 0.1 1 169 . 20 LEU HG H 1.57 0.01 1 170 . 20 LEU HD2 H 0.89 0.01 2 171 . 21 ILE N N 123.7 0.1 1 172 . 21 ILE H H 6.39 0.01 1 173 . 21 ILE CA C 59.2 0.1 1 174 . 21 ILE HA H 3.79 0.01 1 175 . 21 ILE CB C 39.0 0.1 1 176 . 21 ILE HB H 0.76 0.01 1 177 . 21 ILE HG2 H -0.12 0.01 1 178 . 21 ILE CG2 C 16.7 0.1 1 179 . 21 ILE CG1 C 26.5 0.1 1 180 . 21 ILE HG12 H 0.94 0.01 2 181 . 21 ILE HG13 H 0.70 0.01 2 182 . 21 ILE HD1 H 0.46 0.01 1 183 . 21 ILE CD1 C 12.4 0.1 1 184 . 22 HIS N N 122.3 0.1 1 185 . 22 HIS H H 8.21 0.01 1 186 . 22 HIS CA C 53.8 0.1 1 187 . 22 HIS HA H 4.92 0.01 1 188 . 22 HIS CB C 29.2 0.1 1 189 . 22 HIS HB2 H 2.93 0.01 2 190 . 22 HIS HB3 H 3.26 0.01 2 191 . 22 HIS CD2 C 119.8 0.1 1 192 . 22 HIS CE1 C 137.5 0.1 1 193 . 22 HIS HD2 H 7.10 0.01 1 194 . 22 HIS HE1 H 8.03 0.01 1 195 . 23 PHE N N 124.3 0.1 1 196 . 23 PHE H H 10.29 0.01 1 197 . 23 PHE CA C 58.9 0.1 1 198 . 23 PHE HA H 4.32 0.01 1 199 . 23 PHE CB C 41.2 0.1 1 200 . 23 PHE HB2 H 3.29 0.01 2 201 . 23 PHE HB3 H 2.74 0.01 2 202 . 23 PHE CD1 C 131.8 0.1 1 203 . 23 PHE HD1 H 7.17 0.01 1 204 . 23 PHE CE1 C 133.6 0.1 1 205 . 23 PHE HE1 H 6.81 0.01 1 206 . 23 PHE CZ C 132.6 0.1 1 207 . 23 PHE HZ H 6.71 0.01 1 208 . 24 GLY N N 108.8 0.1 1 209 . 24 GLY H H 8.96 0.01 1 210 . 24 GLY CA C 45.5 0.1 1 211 . 24 GLY HA2 H 3.79 0.01 2 212 . 24 GLY HA3 H 4.14 0.01 2 213 . 25 SER N N 112.0 0.1 1 214 . 25 SER H H 7.27 0.01 1 215 . 25 SER CA C 56.3 0.1 1 216 . 25 SER HA H 4.78 0.01 1 217 . 25 SER CB C 65.5 0.1 1 218 . 25 SER HB2 H 4.13 0.01 2 219 . 25 SER HB3 H 3.88 0.01 2 220 . 26 ASP N N 124.8 0.1 1 221 . 26 ASP H H 9.07 0.01 1 222 . 26 ASP CA C 57.1 0.1 1 223 . 26 ASP HA H 4.47 0.01 1 224 . 26 ASP CB C 40.3 0.1 1 225 . 26 ASP HB2 H 2.74 0.01 1 226 . 26 ASP HB3 H 2.74 0.01 1 227 . 27 TYR N N 119.2 0.1 1 228 . 27 TYR H H 8.59 0.01 1 229 . 27 TYR CA C 61.2 0.1 1 230 . 27 TYR HA H 4.16 0.01 1 231 . 27 TYR CB C 37.9 0.1 1 232 . 27 TYR HB2 H 3.50 0.01 2 233 . 27 TYR HB3 H 3.23 0.01 2 234 . 27 TYR CD1 C 133.6 0.1 1 235 . 27 TYR HD1 H 6.93 0.01 1 236 . 27 TYR CE1 C 118.0 0.1 1 237 . 27 TYR HE1 H 6.75 0.01 1 238 . 28 GLU N N 119.2 0.1 1 239 . 28 GLU H H 7.70 0.01 1 240 . 28 GLU CA C 59.4 0.1 1 241 . 28 GLU HA H 3.56 0.01 1 242 . 28 GLU CB C 29.5 0.1 1 243 . 28 GLU HB2 H 1.94 0.01 2 244 . 28 GLU HB3 H 1.52 0.01 2 245 . 28 GLU CG C 37.1 0.1 1 246 . 28 GLU HG2 H 1.88 0.01 2 247 . 28 GLU HG3 H 2.28 0.01 2 248 . 29 ASP N N 119.9 0.1 1 249 . 29 ASP H H 8.22 0.01 1 250 . 29 ASP CA C 58.2 0.1 1 251 . 29 ASP HA H 4.68 0.01 1 252 . 29 ASP CB C 39.7 0.1 1 253 . 29 ASP HB2 H 2.87 0.01 2 254 . 29 ASP HB3 H 3.01 0.01 2 255 . 30 ARG N N 120.6 0.1 1 256 . 30 ARG H H 8.16 0.01 1 257 . 30 ARG CA C 59.6 0.1 1 258 . 30 ARG HA H 3.99 0.01 1 259 . 30 ARG CB C 29.4 0.1 1 260 . 30 ARG HB2 H 1.88 0.01 1 261 . 30 ARG HB3 H 1.88 0.01 1 262 . 30 ARG CG C 27.7 0.1 1 263 . 30 ARG HG2 H 1.74 0.01 2 264 . 30 ARG HG3 H 1.99 0.01 2 265 . 30 ARG CD C 43.4 0.1 1 266 . 30 ARG HD2 H 3.33 0.01 2 267 . 30 ARG HD3 H 3.26 0.01 2 268 . 30 ARG NE N 86.2 0.1 1 269 . 30 ARG HE H 7.46 0.01 1 270 . 31 TYR N N 121.6 0.1 1 271 . 31 TYR H H 8.29 0.01 1 272 . 31 TYR CA C 61.7 0.1 1 273 . 31 TYR HA H 3.79 0.01 1 274 . 31 TYR CB C 38.0 0.1 1 275 . 31 TYR HB2 H 2.85 0.01 2 276 . 31 TYR HB3 H 2.96 0.01 2 277 . 31 TYR CD1 C 133.2 0.1 1 278 . 31 TYR HD1 H 6.93 0.01 1 279 . 31 TYR CE1 C 117.2 0.1 1 280 . 31 TYR HE1 H 6.63 0.01 1 281 . 32 TYR N N 120.5 0.1 1 282 . 32 TYR H H 8.93 0.01 1 283 . 32 TYR CA C 62.8 0.1 1 284 . 32 TYR HA H 3.56 0.01 1 285 . 32 TYR CB C 37.9 0.1 1 286 . 32 TYR HB2 H 3.76 0.01 2 287 . 32 TYR HB3 H 2.38 0.01 2 288 . 33 ARG N N 118.2 0.1 1 289 . 33 ARG H H 7.88 0.01 1 290 . 33 ARG CA C 59.6 0.1 1 291 . 33 ARG HA H 3.87 0.01 1 292 . 33 ARG CB C 29.7 0.1 1 293 . 33 ARG HB2 H 2.00 0.01 2 294 . 33 ARG HB3 H 1.94 0.01 2 295 . 33 ARG CG C 27.5 0.1 1 296 . 33 ARG HG2 H 1.51 0.01 2 297 . 33 ARG HG3 H 1.73 0.01 2 298 . 33 ARG CD C 43.0 0.1 1 299 . 33 ARG HD2 H 3.20 0.01 2 300 . 33 ARG HD3 H 3.09 0.01 2 301 . 33 ARG NE N 84.5 0.1 1 302 . 33 ARG HE H 8.19 0.01 1 303 . 34 GLU N N 116.4 0.1 1 304 . 34 GLU H H 8.13 0.01 1 305 . 34 GLU CA C 57.1 0.1 1 306 . 34 GLU HA H 4.04 0.01 1 307 . 34 GLU CB C 29.3 0.1 1 308 . 34 GLU HB2 H 1.88 0.01 1 309 . 34 GLU HB3 H 1.88 0.01 1 310 . 34 GLU CG C 35.3 0.1 1 311 . 34 GLU HG2 H 2.25 0.01 2 312 . 34 GLU HG3 H 2.46 0.01 2 313 . 35 ASN N N 115.4 0.1 1 314 . 35 ASN H H 7.48 0.01 1 315 . 35 ASN CA C 55.2 0.1 1 316 . 35 ASN HA H 4.18 0.01 1 317 . 35 ASN CB C 40.8 0.1 1 318 . 35 ASN HB2 H 2.13 0.01 1 319 . 35 ASN HB3 H 2.13 0.01 1 320 . 35 ASN ND2 N 117.4 0.1 1 321 . 35 ASN HD21 H 6.74 0.01 2 322 . 35 ASN HD22 H 6.49 0.01 2 323 . 36 MET N N 118.5 0.1 1 324 . 36 MET H H 7.79 0.01 1 325 . 36 MET CA C 58.9 0.1 1 326 . 36 MET HA H 3.28 0.01 1 327 . 36 MET CB C 30.0 0.1 1 328 . 36 MET HB2 H 1.54 0.01 2 329 . 36 MET HB3 H 1.24 0.01 2 330 . 36 MET CG C 30.1 0.1 1 331 . 36 MET HG2 H 1.85 0.01 2 332 . 36 MET HG3 H 2.31 0.01 2 333 . 36 MET HE H 1.45 0.01 1 334 . 36 MET CE C 17.4 0.1 1 335 . 37 TYR N N 116.4 0.1 1 336 . 37 TYR H H 7.58 0.01 1 337 . 37 TYR HA H 4.15 0.01 1 338 . 37 TYR HB2 H 2.94 0.01 2 339 . 37 TYR HB3 H 3.27 0.01 2 340 . 38 ARG N N 120.7 0.1 1 341 . 38 ARG H H 7.91 0.01 1 342 . 38 ARG CA C 56.0 0.1 1 343 . 38 ARG HA H 4.02 0.01 1 344 . 38 ARG CB C 30.6 0.1 1 345 . 38 ARG HB2 H 1.98 0.01 2 346 . 38 ARG HB3 H 1.40 0.01 2 347 . 38 ARG CG C 26.6 0.1 1 348 . 38 ARG HG2 H 1.21 0.01 2 349 . 38 ARG HG3 H 0.43 0.01 2 350 . 38 ARG CD C 43.9 0.1 1 351 . 38 ARG HD2 H 3.17 0.01 2 352 . 38 ARG HD3 H 3.03 0.01 2 353 . 39 TYR N N 120.7 0.1 1 354 . 39 TYR H H 7.45 0.01 1 355 . 39 TYR CA C 52.5 0.1 1 356 . 39 TYR HA H 4.89 0.01 1 357 . 39 TYR HB2 H 3.14 0.01 1 358 . 39 TYR HB3 H 3.14 0.01 1 359 . 39 TYR CD1 C 133.6 0.1 1 360 . 39 TYR HD1 H 6.93 0.01 1 361 . 39 TYR CE1 C 117.4 0.1 1 362 . 39 TYR HE1 H 6.63 0.01 1 363 . 40 PRO CD C 49.6 0.1 1 364 . 40 PRO CA C 63.2 0.1 1 365 . 40 PRO HA H 4.53 0.01 1 366 . 40 PRO CB C 32.2 0.1 1 367 . 40 PRO HB2 H 1.66 0.01 2 368 . 40 PRO HB3 H 2.39 0.01 2 369 . 40 PRO CG C 26.8 0.1 1 370 . 40 PRO HG2 H 1.50 0.01 2 371 . 40 PRO HG3 H 1.39 0.01 2 372 . 40 PRO HD2 H 3.16 0.01 2 373 . 40 PRO HD3 H 3.22 0.01 2 374 . 41 ASN N N 115.8 0.1 1 375 . 41 ASN H H 8.37 0.01 1 376 . 41 ASN CA C 51.9 0.1 1 377 . 41 ASN HA H 4.68 0.01 1 378 . 41 ASN CB C 37.8 0.1 1 379 . 41 ASN HB2 H 3.74 0.01 2 380 . 41 ASN HB3 H 2.37 0.01 2 381 . 41 ASN ND2 N 108.9 0.1 1 382 . 41 ASN HD21 H 7.48 0.01 2 383 . 41 ASN HD22 H 6.74 0.01 2 384 . 42 GLN N N 113.5 0.1 1 385 . 42 GLN H H 7.20 0.01 1 386 . 42 GLN CA C 54.2 0.1 1 387 . 42 GLN HA H 4.60 0.01 1 388 . 42 GLN CB C 33.5 0.1 1 389 . 42 GLN HB2 H 2.02 0.01 2 390 . 42 GLN HB3 H 1.96 0.01 2 391 . 42 GLN CG C 33.9 0.1 1 392 . 42 GLN HG2 H 2.16 0.01 2 393 . 42 GLN HG3 H 2.03 0.01 2 394 . 42 GLN NE2 N 113.0 0.1 1 395 . 42 GLN HE21 H 7.91 0.01 2 396 . 42 GLN HE22 H 6.99 0.01 2 397 . 43 VAL N N 112.7 0.1 1 398 . 43 VAL H H 8.46 0.01 1 399 . 43 VAL CA C 58.2 0.1 1 400 . 43 VAL HA H 4.90 0.01 1 401 . 43 VAL CB C 33.9 0.1 1 402 . 43 VAL HB H 2.58 0.01 1 403 . 43 VAL HG1 H 0.97 0.01 2 404 . 43 VAL HG2 H 0.72 0.01 2 405 . 43 VAL CG1 C 23.1 0.1 1 406 . 43 VAL CG2 C 17.7 0.1 1 407 . 44 TYR N N 121.2 0.1 1 408 . 44 TYR H H 8.41 0.01 1 409 . 44 TYR CA C 56.9 0.1 1 410 . 44 TYR HA H 5.56 0.01 1 411 . 44 TYR CB C 41.1 0.1 1 412 . 44 TYR HB2 H 2.52 0.01 2 413 . 44 TYR HB3 H 2.64 0.01 2 414 . 44 TYR CD1 C 133.8 0.1 1 415 . 44 TYR HD1 H 6.88 0.01 1 416 . 44 TYR CE1 C 118.0 0.1 1 417 . 44 TYR HE1 H 6.66 0.01 1 418 . 45 TYR N N 111.4 0.1 1 419 . 45 TYR H H 8.53 0.01 1 420 . 45 TYR CA C 55.7 0.1 1 421 . 45 TYR HA H 4.78 0.01 1 422 . 45 TYR CB C 40.3 0.1 1 423 . 45 TYR HB2 H 2.98 0.01 2 424 . 45 TYR HB3 H 2.85 0.01 2 425 . 45 TYR CD1 C 133.8 0.1 1 426 . 45 TYR HD1 H 7.00 0.01 1 427 . 45 TYR CE1 C 118.0 0.1 1 428 . 45 TYR HE1 H 6.37 0.01 1 429 . 46 ARG N N 120.7 0.1 1 430 . 46 ARG H H 8.40 0.01 1 431 . 46 ARG CA C 52.9 0.1 1 432 . 46 ARG HA H 4.61 0.01 1 433 . 46 ARG CB C 30.0 0.1 1 434 . 46 ARG HB2 H 1.62 0.01 1 435 . 46 ARG HB3 H 1.62 0.01 1 436 . 46 ARG CG C 27.5 0.1 1 437 . 46 ARG HG2 H 1.06 0.01 1 438 . 46 ARG HG3 H 1.06 0.01 1 439 . 46 ARG CD C 43.2 0.1 1 440 . 46 ARG HD2 H 2.83 0.01 1 441 . 46 ARG HD3 H 2.83 0.01 1 442 . 46 ARG NE N 85.8 0.1 1 443 . 46 ARG HE H 6.88 0.01 1 444 . 47 PRO CD C 49.6 0.1 1 445 . 47 PRO CA C 63.2 0.1 1 446 . 47 PRO HA H 4.57 0.01 1 447 . 47 PRO CB C 32.2 0.1 1 448 . 47 PRO HB2 H 2.46 0.01 2 449 . 47 PRO HB3 H 1.95 0.01 2 450 . 47 PRO CG C 27.9 0.1 1 451 . 47 PRO HG2 H 2.17 0.01 2 452 . 47 PRO HG3 H 1.99 0.01 2 453 . 47 PRO HD2 H 3.42 0.01 2 454 . 47 PRO HD3 H 3.65 0.01 2 455 . 48 VAL N N 118.1 0.1 1 456 . 48 VAL H H 8.05 0.01 1 457 . 48 VAL HA H 3.87 0.01 1 458 . 48 VAL HB H 2.00 0.01 1 459 . 48 VAL HG1 H 0.84 0.01 2 460 . 49 ASP N N 117.6 0.1 1 461 . 49 ASP H H 7.42 0.01 1 462 . 49 ASP CA C 53.5 0.1 1 463 . 49 ASP HA H 4.64 0.01 1 464 . 49 ASP CB C 39.6 0.1 1 465 . 49 ASP HB2 H 2.99 0.01 2 466 . 49 ASP HB3 H 2.88 0.01 2 467 . 50 GLN N N 120.5 0.1 1 468 . 50 GLN H H 8.55 0.01 1 469 . 50 GLN HA H 3.75 0.01 1 470 . 50 GLN HB2 H 1.34 0.01 2 471 . 50 GLN HB3 H 1.24 0.01 2 472 . 50 GLN HG2 H 2.37 0.01 1 473 . 50 GLN HG3 H 2.37 0.01 1 474 . 51 TYR N N 117.2 0.1 1 475 . 51 TYR H H 8.48 0.01 1 476 . 51 TYR HA H 4.20 0.01 1 477 . 51 TYR HB2 H 2.74 0.01 2 478 . 51 TYR HB3 H 2.64 0.01 2 479 . 51 TYR CD1 C 133.6 0.1 1 480 . 51 TYR HD1 H 7.21 0.01 1 481 . 51 TYR CE1 C 118.8 0.1 1 482 . 51 TYR HE1 H 6.78 0.01 1 483 . 53 ASN ND2 N 112.6 0.1 1 484 . 53 ASN HD21 H 7.52 0.01 2 485 . 53 ASN HD22 H 6.81 0.01 2 486 . 54 GLN N N 119.9 0.1 1 487 . 54 GLN H H 8.58 0.01 1 488 . 54 GLN NE2 N 112.0 0.1 1 489 . 54 GLN HE21 H 7.24 0.01 2 490 . 54 GLN HE22 H 6.88 0.01 2 491 . 55 ASN N N 117.1 0.1 1 492 . 55 ASN H H 8.48 0.01 1 493 . 55 ASN HA H 4.21 0.01 1 494 . 55 ASN ND2 N 112.6 0.1 1 495 . 55 ASN HD21 H 7.63 0.01 2 496 . 55 ASN HD22 H 6.93 0.01 2 497 . 56 SER H H 8.27 0.01 1 498 . 57 PHE N N 120.5 0.1 1 499 . 57 PHE H H 8.93 0.01 1 500 . 57 PHE HA H 4.11 0.01 1 501 . 57 PHE HB2 H 2.82 0.01 2 502 . 57 PHE HB3 H 2.57 0.01 2 503 . 57 PHE CD1 C 129.4 0.1 1 504 . 57 PHE HD1 H 6.60 0.01 1 505 . 57 PHE CE1 C 132.0 0.1 1 506 . 57 PHE HE1 H 7.71 0.01 1 507 . 57 PHE CZ C 133.0 0.1 1 508 . 57 PHE HZ H 7.11 0.01 1 509 . 58 VAL N N 120.5 0.1 1 510 . 58 VAL H H 8.88 0.01 1 511 . 58 VAL CA C 67.6 0.1 1 512 . 58 VAL HA H 3.56 0.01 1 513 . 58 VAL CB C 31.3 0.1 1 514 . 58 VAL HB H 2.25 0.01 1 515 . 58 VAL HG1 H 1.01 0.01 2 516 . 58 VAL CG1 C 21.4 0.1 1 517 . 59 HIS N N 117.0 0.1 1 518 . 59 HIS H H 8.40 0.01 1 519 . 59 HIS CA C 59.2 0.1 1 520 . 59 HIS HA H 4.28 0.01 1 521 . 59 HIS CB C 28.0 0.1 1 522 . 59 HIS HB2 H 3.34 0.01 2 523 . 59 HIS HB3 H 3.36 0.01 2 524 . 59 HIS CD2 C 120.0 0.1 1 525 . 59 HIS HD2 H 7.28 0.01 1 526 . 60 ASP N N 118.9 0.1 1 527 . 60 ASP H H 7.39 0.01 1 528 . 60 ASP CA C 57.0 0.1 1 529 . 60 ASP HA H 4.55 0.01 1 530 . 60 ASP CB C 40.8 0.1 1 531 . 60 ASP HB2 H 2.98 0.01 2 532 . 60 ASP HB3 H 2.94 0.01 2 533 . 61 CYS N N 119.5 0.1 1 534 . 61 CYS H H 8.19 0.01 1 535 . 61 CYS CA C 58.5 0.1 1 536 . 61 CYS HA H 4.69 0.01 1 537 . 61 CYS CB C 40.2 0.1 1 538 . 61 CYS HB2 H 2.85 0.01 2 539 . 61 CYS HB3 H 3.23 0.01 2 540 . 62 VAL N N 124.3 0.1 1 541 . 62 VAL H H 9.26 0.01 1 542 . 62 VAL CA C 65.7 0.1 1 543 . 62 VAL HA H 3.65 0.01 1 544 . 62 VAL CB C 31.7 0.1 1 545 . 62 VAL HB H 2.12 0.01 1 546 . 62 VAL HG1 H 1.26 0.01 2 547 . 62 VAL HG2 H 1.05 0.01 2 548 . 62 VAL CG1 C 21.6 0.1 1 549 . 62 VAL CG2 C 23.1 0.1 1 550 . 63 ASN N N 117.0 0.1 1 551 . 63 ASN H H 7.69 0.01 1 552 . 63 ASN CA C 56.4 0.1 1 553 . 63 ASN HA H 4.27 0.01 1 554 . 63 ASN CB C 38.4 0.1 1 555 . 63 ASN HB2 H 2.78 0.01 2 556 . 63 ASN HB3 H 2.84 0.01 2 557 . 63 ASN ND2 N 112.3 0.1 1 558 . 63 ASN HD21 H 7.66 0.01 2 559 . 63 ASN HD22 H 6.77 0.01 2 560 . 64 ILE N N 118.0 0.1 1 561 . 64 ILE H H 8.58 0.01 1 562 . 64 ILE CA C 62.0 0.1 1 563 . 64 ILE HA H 3.71 0.01 1 564 . 64 ILE CB C 36.4 0.1 1 565 . 64 ILE HB H 1.53 0.01 1 566 . 64 ILE HG2 H 0.22 0.01 1 567 . 64 ILE CG2 C 17.7 0.1 1 568 . 64 ILE CG1 C 27.3 0.1 1 569 . 64 ILE HG12 H 0.84 0.01 2 570 . 64 ILE HG13 H 0.77 0.01 2 571 . 64 ILE HD1 H 0.36 0.01 1 572 . 64 ILE CD1 C 10.9 0.1 1 573 . 65 THR N N 118.5 0.1 1 574 . 65 THR H H 8.11 0.01 1 575 . 65 THR CA C 67.8 0.1 1 576 . 65 THR HA H 4.50 0.01 1 577 . 65 THR CB C 68.0 0.1 1 578 . 65 THR HB H 4.01 0.01 1 579 . 65 THR HG2 H 1.51 0.01 1 580 . 65 THR HG1 H 6.37 0.01 1 581 . 65 THR CG2 C 22.0 0.1 1 582 . 66 VAL N N 120.7 0.1 1 583 . 66 VAL H H 8.88 0.01 1 584 . 66 VAL HA H 3.56 0.01 1 585 . 66 VAL HB H 2.26 0.01 1 586 . 66 VAL HG1 H 1.03 0.01 2 587 . 66 VAL HG2 H 0.92 0.01 2 588 . 67 LYS N N 122.6 0.1 1 589 . 67 LYS H H 8.21 0.01 1 590 . 67 LYS CA C 59.8 0.1 1 591 . 67 LYS HA H 4.17 0.01 1 592 . 67 LYS CB C 32.0 0.1 1 593 . 67 LYS HB2 H 2.02 0.01 2 594 . 67 LYS HB3 H 2.04 0.01 2 595 . 67 LYS CG C 24.8 0.1 1 596 . 67 LYS HG2 H 2.00 0.01 2 597 . 67 LYS HG3 H 1.65 0.01 2 598 . 67 LYS CD C 28.0 0.1 1 599 . 67 LYS HD2 H 1.99 0.01 1 600 . 67 LYS HD3 H 1.99 0.01 1 601 . 67 LYS CE C 41.5 0.1 1 602 . 67 LYS HE2 H 3.24 0.01 1 603 . 67 LYS HE3 H 3.24 0.01 1 604 . 68 GLN N N 116.0 0.1 1 605 . 68 GLN H H 8.43 0.01 1 606 . 68 GLN CA C 57.4 0.1 1 607 . 68 GLN HA H 4.05 0.01 1 608 . 68 GLN CB C 27.9 0.1 1 609 . 68 GLN HB2 H 1.98 0.01 2 610 . 68 GLN HB3 H 1.88 0.01 2 611 . 68 GLN CG C 33.1 0.1 1 612 . 68 GLN HG2 H 2.16 0.01 2 613 . 68 GLN HG3 H 1.65 0.01 2 614 . 68 GLN NE2 N 110.8 0.1 1 615 . 68 GLN HE21 H 6.88 0.01 2 616 . 68 GLN HE22 H 6.71 0.01 2 617 . 69 HIS N N 117.0 0.1 1 618 . 69 HIS H H 7.95 0.01 1 619 . 69 HIS CA C 58.0 0.1 1 620 . 69 HIS HA H 4.61 0.01 1 621 . 69 HIS CB C 29.4 0.1 1 622 . 69 HIS HB2 H 3.41 0.01 2 623 . 69 HIS HB3 H 3.21 0.01 2 624 . 69 HIS CD2 C 119.0 0.1 1 625 . 69 HIS HD2 H 7.19 0.01 1 626 . 69 HIS HE1 H 8.45 0.01 1 627 . 70 THR N N 113.7 0.1 1 628 . 70 THR H H 8.13 0.01 1 629 . 70 THR CA C 64.4 0.1 1 630 . 70 THR HA H 4.28 0.01 1 631 . 70 THR CB C 69.1 0.1 1 632 . 70 THR HB H 4.38 0.01 1 633 . 70 THR HG2 H 1.21 0.01 1 634 . 70 THR CG2 C 21.2 0.1 1 635 . 71 VAL N N 122.0 0.1 1 636 . 71 VAL H H 8.04 0.01 1 637 . 71 VAL CA C 64.4 0.1 1 638 . 71 VAL HA H 4.08 0.01 1 639 . 71 VAL CB C 31.9 0.1 1 640 . 71 VAL HB H 2.19 0.01 1 641 . 71 VAL HG1 H 1.00 0.01 2 642 . 71 VAL HG2 H 1.01 0.01 2 643 . 71 VAL CG1 C 20.9 0.1 1 644 . 71 VAL CG2 C 21.2 0.1 1 645 . 72 THR N N 115.6 0.1 1 646 . 72 THR H H 8.15 0.01 1 647 . 72 THR CA C 63.2 0.1 1 648 . 72 THR HA H 4.36 0.01 1 649 . 72 THR CB C 69.2 0.1 1 650 . 72 THR HB H 4.26 0.01 1 651 . 72 THR HG2 H 1.24 0.01 1 652 . 72 THR CG2 C 21.4 0.1 1 653 . 73 THR N N 116.2 0.1 1 654 . 73 THR H H 8.01 0.01 1 655 . 73 THR CA C 63.4 0.1 1 656 . 73 THR HA H 4.29 0.01 1 657 . 73 THR CB C 69.1 0.1 1 658 . 73 THR HB H 4.26 0.01 1 659 . 73 THR HG2 H 1.24 0.01 1 660 . 73 THR CG2 C 21.2 0.1 1 661 . 74 THR N N 115.1 0.1 1 662 . 74 THR H H 8.06 0.01 1 663 . 74 THR CA C 62.9 0.1 1 664 . 74 THR HA H 4.37 0.01 1 665 . 74 THR CB C 69.0 0.1 1 666 . 74 THR HB H 4.38 0.01 1 667 . 74 THR HG2 H 1.84 0.01 1 668 . 74 THR CG2 C 21.4 0.1 1 669 . 75 THR N N 115.8 0.1 1 670 . 75 THR H H 8.15 0.01 1 671 . 75 THR CA C 62.9 0.1 1 672 . 75 THR HA H 4.27 0.01 1 673 . 75 THR CB C 69.3 0.1 1 674 . 75 THR HB H 4.38 0.01 1 675 . 75 THR HG2 H 1.21 0.01 1 676 . 75 THR CG2 C 21.4 0.1 1 677 . 76 LYS N N 121.7 0.1 1 678 . 76 LYS H H 7.98 0.01 1 679 . 76 LYS CA C 56.4 0.1 1 680 . 76 LYS HA H 4.29 0.01 1 681 . 76 LYS CB C 32.3 0.1 1 682 . 76 LYS HB2 H 1.89 0.01 2 683 . 76 LYS HB3 H 1.80 0.01 2 684 . 76 LYS CG C 24.5 0.1 1 685 . 76 LYS HG2 H 1.49 0.01 2 686 . 76 LYS HG3 H 1.42 0.01 2 687 . 76 LYS CD C 28.7 0.1 1 688 . 76 LYS HD2 H 1.66 0.01 1 689 . 76 LYS HD3 H 1.66 0.01 1 690 . 76 LYS CE C 41.7 0.1 1 691 . 76 LYS HE2 H 2.90 0.01 1 692 . 76 LYS HE3 H 2.90 0.01 1 693 . 77 GLY N N 109.5 0.1 1 694 . 77 GLY H H 8.19 0.01 1 695 . 77 GLY CA C 45.3 0.1 1 696 . 77 GLY HA2 H 3.99 0.01 2 697 . 77 GLY HA3 H 3.87 0.01 2 698 . 78 GLU N N 119.9 0.1 1 699 . 78 GLU H H 7.82 0.01 1 700 . 78 GLU CA C 55.5 0.1 1 701 . 78 GLU HA H 4.17 0.01 1 702 . 78 GLU CB C 30.2 0.1 1 703 . 78 GLU HB2 H 1.62 0.01 1 704 . 78 GLU HB3 H 1.62 0.01 1 705 . 78 GLU CG C 34.8 0.1 1 706 . 78 GLU HG2 H 2.12 0.01 1 707 . 78 GLU HG3 H 2.12 0.01 1 708 . 79 ASN N N 120.0 0.1 1 709 . 79 ASN H H 8.40 0.01 1 710 . 79 ASN CA C 52.7 0.1 1 711 . 79 ASN HA H 4.61 0.01 1 712 . 79 ASN CB C 39.2 0.1 1 713 . 79 ASN HB2 H 2.69 0.01 2 714 . 79 ASN HB3 H 2.59 0.01 2 715 . 79 ASN ND2 N 113.1 0.1 1 716 . 79 ASN HD21 H 7.52 0.01 2 717 . 79 ASN HD22 H 6.82 0.01 2 718 . 80 PHE N N 121.4 0.1 1 719 . 80 PHE H H 8.47 0.01 1 720 . 80 PHE CA C 56.6 0.1 1 721 . 80 PHE HA H 5.25 0.01 1 722 . 80 PHE CB C 39.5 0.1 1 723 . 80 PHE HB2 H 2.92 0.01 2 724 . 80 PHE HB3 H 3.18 0.01 2 725 . 80 PHE HD1 H 6.89 0.01 1 726 . 80 PHE CE1 C 133.6 0.1 1 727 . 80 PHE HE1 H 7.41 0.01 1 728 . 81 THR N N 116.0 0.1 1 729 . 81 THR H H 9.61 0.01 1 730 . 81 THR CA C 60.1 0.1 1 731 . 81 THR HA H 4.60 0.01 1 732 . 81 THR HB H 4.80 0.01 1 733 . 81 THR HG2 H 1.42 0.01 1 734 . 81 THR CG2 C 21.2 0.1 1 735 . 82 GLU N N 120.1 0.1 1 736 . 82 GLU H H 9.11 0.01 1 737 . 82 GLU CA C 59.4 0.1 1 738 . 82 GLU HA H 4.06 0.01 1 739 . 82 GLU CB C 28.5 0.1 1 740 . 82 GLU HB2 H 2.10 0.01 2 741 . 82 GLU HB3 H 2.05 0.01 2 742 . 82 GLU CG C 35.0 0.1 1 743 . 82 GLU HG2 H 2.42 0.01 2 744 . 82 GLU HG3 H 2.36 0.01 2 745 . 83 THR N N 116.5 0.1 1 746 . 83 THR H H 7.95 0.01 1 747 . 83 THR CA C 66.8 0.1 1 748 . 83 THR HA H 3.77 0.01 1 749 . 83 THR CB C 68.4 0.1 1 750 . 83 THR HB H 3.69 0.01 1 751 . 83 THR HG2 H 0.69 0.01 1 752 . 83 THR CG2 C 20.5 0.1 1 753 . 84 ASP N N 120.1 0.1 1 754 . 84 ASP H H 7.48 0.01 1 755 . 84 ASP CA C 57.8 0.1 1 756 . 84 ASP HA H 4.51 0.01 1 757 . 84 ASP CB C 40.9 0.1 1 758 . 84 ASP HB2 H 3.36 0.01 2 759 . 84 ASP HB3 H 2.59 0.01 2 760 . 85 VAL N N 118.5 0.1 1 761 . 85 VAL H H 8.27 0.01 1 762 . 85 VAL CA C 67.5 0.1 1 763 . 85 VAL HA H 3.25 0.01 1 764 . 85 VAL CB C 31.4 0.1 1 765 . 85 VAL HB H 1.93 0.01 1 766 . 85 VAL HG1 H 0.87 0.01 2 767 . 85 VAL HG2 H 0.98 0.01 2 768 . 85 VAL CG1 C 20.9 0.1 1 769 . 85 VAL CG2 C 22.7 0.1 1 770 . 86 LYS N N 119.3 0.1 1 771 . 86 LYS H H 7.58 0.01 1 772 . 86 LYS CA C 58.9 0.1 1 773 . 86 LYS HA H 4.07 0.01 1 774 . 86 LYS CB C 31.8 0.1 1 775 . 86 LYS HB2 H 1.97 0.01 2 776 . 86 LYS HB3 H 1.93 0.01 2 777 . 86 LYS CG C 24.5 0.1 1 778 . 86 LYS HG2 H 1.61 0.01 2 779 . 86 LYS HG3 H 1.63 0.01 2 780 . 86 LYS CD C 28.8 0.1 1 781 . 86 LYS HD2 H 1.59 0.01 1 782 . 86 LYS HD3 H 1.59 0.01 1 783 . 86 LYS CE C 41.6 0.1 1 784 . 86 LYS HE2 H 2.89 0.01 1 785 . 86 LYS HE3 H 2.89 0.01 1 786 . 87 MET N N 118.7 0.1 1 787 . 87 MET H H 8.31 0.01 1 788 . 87 MET CA C 57.3 0.1 1 789 . 87 MET HA H 4.00 0.01 1 790 . 87 MET CB C 32.0 0.1 1 791 . 87 MET HB2 H 1.81 0.01 2 792 . 87 MET HB3 H 1.87 0.01 2 793 . 87 MET CG C 34.0 0.1 1 794 . 87 MET HG2 H 2.00 0.01 2 795 . 87 MET HG3 H 2.20 0.01 2 796 . 87 MET HE H 0.73 0.01 1 797 . 87 MET CE C 18.0 0.1 1 798 . 88 ILE N N 122.2 0.1 1 799 . 88 ILE H H 9.17 0.01 1 800 . 88 ILE CA C 61.7 0.1 1 801 . 88 ILE HA H 3.77 0.01 1 802 . 88 ILE CB C 37.4 0.1 1 803 . 88 ILE HB H 2.55 0.01 1 804 . 88 ILE HG2 H 0.38 0.01 1 805 . 88 ILE HG12 H 1.66 0.01 1 806 . 88 ILE HG13 H 1.66 0.01 1 807 . 89 GLU N N 116.8 0.1 1 808 . 89 GLU H H 7.95 0.01 1 809 . 89 GLU CA C 58.7 0.1 1 810 . 89 GLU HA H 3.70 0.01 1 811 . 89 GLU CB C 27.3 0.1 1 812 . 89 GLU HB2 H 2.07 0.01 2 813 . 89 GLU HB3 H 2.25 0.01 2 814 . 89 GLU CG C 33.4 0.1 1 815 . 89 GLU HG2 H 2.47 0.01 2 816 . 89 GLU HG3 H 2.66 0.01 2 817 . 90 ARG N N 119.3 0.1 1 818 . 90 ARG H H 7.98 0.01 1 819 . 90 ARG CA C 58.2 0.1 1 820 . 90 ARG HA H 4.14 0.01 1 821 . 90 ARG CB C 29.7 0.1 1 822 . 90 ARG HB2 H 1.82 0.01 2 823 . 90 ARG HB3 H 2.09 0.01 2 824 . 90 ARG CG C 26.7 0.1 1 825 . 90 ARG HG2 H 1.80 0.01 2 826 . 90 ARG HG3 H 1.78 0.01 2 827 . 90 ARG CD C 41.8 0.1 1 828 . 90 ARG HD2 H 3.24 0.01 2 829 . 90 ARG HD3 H 3.15 0.01 2 830 . 91 VAL N N 120.3 0.1 1 831 . 91 VAL H H 8.83 0.01 1 832 . 91 VAL CA C 65.7 0.1 1 833 . 91 VAL HA H 3.77 0.01 1 834 . 91 VAL CB C 31.7 0.1 1 835 . 91 VAL HB H 2.37 0.01 1 836 . 91 VAL HG1 H 1.25 0.01 2 837 . 91 VAL HG2 H 1.35 0.01 2 838 . 91 VAL CG1 C 20.8 0.1 1 839 . 91 VAL CG2 C 24.0 0.1 1 840 . 92 VAL N N 121.4 0.1 1 841 . 92 VAL H H 8.85 0.01 1 842 . 92 VAL CA C 66.4 0.1 1 843 . 92 VAL HA H 3.55 0.01 1 844 . 92 VAL CB C 31.0 0.1 1 845 . 92 VAL HB H 2.21 0.01 1 846 . 92 VAL HG1 H 1.19 0.01 2 847 . 92 VAL HG2 H 0.91 0.01 2 848 . 92 VAL CG1 C 24.2 0.1 1 849 . 92 VAL CG2 C 24.0 0.1 1 850 . 93 GLU N N 120.7 0.1 1 851 . 93 GLU H H 8.31 0.01 1 852 . 93 GLU CA C 60.3 0.1 1 853 . 93 GLU HA H 3.59 0.01 1 854 . 93 GLU CB C 28.2 0.1 1 855 . 93 GLU HB2 H 2.18 0.01 2 856 . 93 GLU HB3 H 2.13 0.01 2 857 . 93 GLU CG C 35.1 0.1 1 858 . 93 GLU HG2 H 2.14 0.01 1 859 . 93 GLU HG3 H 2.14 0.01 1 860 . 94 GLN N N 114.9 0.1 1 861 . 94 GLN H H 7.36 0.01 1 862 . 94 GLN CA C 58.8 0.1 1 863 . 94 GLN HA H 3.95 0.01 1 864 . 94 GLN CB C 27.7 0.1 1 865 . 94 GLN HB2 H 2.17 0.01 1 866 . 94 GLN HB3 H 2.17 0.01 1 867 . 94 GLN CG C 33.5 0.1 1 868 . 94 GLN HG2 H 2.43 0.01 2 869 . 94 GLN HG3 H 2.37 0.01 2 870 . 94 GLN NE2 N 113.5 0.1 1 871 . 94 GLN HE21 H 7.50 0.01 2 872 . 94 GLN HE22 H 6.90 0.01 2 873 . 95 MET N N 119.5 0.1 1 874 . 95 MET H H 8.45 0.01 1 875 . 95 MET CA C 59.7 0.1 1 876 . 95 MET HA H 4.13 0.01 1 877 . 95 MET CB C 34.4 0.1 1 878 . 95 MET HB2 H 2.19 0.01 1 879 . 95 MET HB3 H 2.19 0.01 1 880 . 95 MET CG C 32.2 0.1 1 881 . 95 MET HG2 H 2.44 0.01 2 882 . 95 MET HG3 H 2.88 0.01 2 883 . 95 MET HE H 1.83 0.01 1 884 . 95 MET CE C 16.0 0.1 1 885 . 96 CYS N N 119.1 0.1 1 886 . 96 CYS H H 9.28 0.01 1 887 . 96 CYS CA C 59.8 0.1 1 888 . 96 CYS HA H 4.38 0.01 1 889 . 96 CYS CB C 41.1 0.1 1 890 . 96 CYS HB2 H 3.53 0.01 2 891 . 96 CYS HB3 H 2.84 0.01 2 892 . 97 ILE N N 123.3 0.1 1 893 . 97 ILE H H 8.14 0.01 1 894 . 97 ILE CA C 66.2 0.1 1 895 . 97 ILE HA H 3.48 0.01 1 896 . 97 ILE CB C 37.8 0.1 1 897 . 97 ILE HB H 1.98 0.01 1 898 . 97 ILE HG2 H 0.84 0.01 1 899 . 97 ILE CG2 C 16.5 0.1 1 900 . 97 ILE CG1 C 30.6 0.1 1 901 . 97 ILE HG12 H 1.97 0.01 2 902 . 97 ILE HG13 H 0.82 0.01 2 903 . 97 ILE HD1 H 0.82 0.01 1 904 . 97 ILE CD1 C 13.7 0.1 1 905 . 98 THR N N 118.1 0.1 1 906 . 98 THR H H 8.06 0.01 1 907 . 98 THR CA C 66.4 0.1 1 908 . 98 THR HA H 3.85 0.01 1 909 . 98 THR CB C 68.0 0.1 1 910 . 98 THR HB H 4.25 0.01 1 911 . 98 THR HG2 H 1.24 0.01 1 912 . 98 THR CG2 C 21.7 0.1 1 913 . 99 GLN N N 122.5 0.1 1 914 . 99 GLN H H 8.95 0.01 1 915 . 99 GLN CA C 58.5 0.1 1 916 . 99 GLN HA H 3.61 0.01 1 917 . 99 GLN CB C 28.0 0.1 1 918 . 99 GLN HB2 H 2.33 0.01 2 919 . 99 GLN HB3 H 2.04 0.01 2 920 . 99 GLN CG C 32.2 0.1 1 921 . 99 GLN HG2 H 1.87 0.01 2 922 . 99 GLN HG3 H 1.82 0.01 2 923 . 99 GLN NE2 N 114.5 0.1 1 924 . 99 GLN HE21 H 7.18 0.01 2 925 . 99 GLN HE22 H 6.69 0.01 2 926 . 100 TYR N N 119.9 0.1 1 927 . 100 TYR H H 8.46 0.01 1 928 . 100 TYR CA C 62.2 0.1 1 929 . 100 TYR HA H 2.88 0.01 1 930 . 100 TYR CB C 36.4 0.1 1 931 . 100 TYR HB2 H 2.95 0.01 2 932 . 100 TYR HB3 H 2.65 0.01 2 933 . 100 TYR CD1 C 132.6 0.1 1 934 . 100 TYR HD1 H 6.06 0.01 1 935 . 100 TYR CE1 C 117.2 0.1 1 936 . 100 TYR HE1 H 6.23 0.01 1 937 . 101 GLN N N 118.1 0.1 1 938 . 101 GLN H H 7.85 0.01 1 939 . 101 GLN CA C 58.7 0.1 1 940 . 101 GLN HA H 3.94 0.01 1 941 . 101 GLN CB C 28.0 0.1 1 942 . 101 GLN HB2 H 2.13 0.01 2 943 . 101 GLN HB3 H 2.03 0.01 2 944 . 101 GLN HG2 H 2.51 0.01 2 945 . 101 GLN HG3 H 2.44 0.01 2 946 . 101 GLN NE2 N 111.0 0.1 1 947 . 101 GLN HE21 H 7.46 0.01 2 948 . 101 GLN HE22 H 6.78 0.01 2 949 . 102 LYS N N 120.1 0.1 1 950 . 102 LYS H H 7.34 0.01 1 951 . 102 LYS CA C 55.2 0.1 1 952 . 102 LYS HA H 4.02 0.01 1 953 . 102 LYS HB2 H 1.72 0.01 2 954 . 102 LYS HB3 H 1.98 0.01 2 955 . 102 LYS HG2 H 1.60 0.01 2 956 . 102 LYS HG3 H 1.74 0.01 2 957 . 102 LYS HD2 H 2.85 0.01 2 958 . 103 GLU N N 119.9 0.1 1 959 . 103 GLU H H 7.86 0.01 1 960 . 103 GLU CA C 57.3 0.1 1 961 . 103 GLU HA H 4.17 0.01 1 962 . 103 GLU CB C 29.9 0.1 1 963 . 103 GLU HB2 H 1.79 0.01 1 964 . 103 GLU HB3 H 1.79 0.01 1 965 . 103 GLU CG C 35.1 0.1 1 966 . 103 GLU HG2 H 2.45 0.01 2 967 . 103 GLU HG3 H 2.28 0.01 2 968 . 104 TYR N N 115.8 0.1 1 969 . 104 TYR H H 7.95 0.01 1 970 . 104 TYR CA C 57.4 0.1 1 971 . 104 TYR HA H 4.08 0.01 1 972 . 104 TYR HB2 H 2.46 0.01 2 973 . 104 TYR HB3 H 2.24 0.01 2 974 . 104 TYR CD1 C 132.4 0.1 1 975 . 104 TYR HD1 H 7.18 0.01 1 976 . 105 GLU N N 120.1 0.1 1 977 . 105 GLU H H 7.70 0.01 1 978 . 105 GLU HA H 4.19 0.01 1 979 . 105 GLU HB2 H 1.81 0.01 2 980 . 105 GLU HB3 H 1.62 0.01 2 981 . 105 GLU HG2 H 3.08 0.01 1 982 . 105 GLU HG3 H 3.08 0.01 1 983 . 106 ALA N N 121.0 0.1 1 984 . 106 ALA H H 7.71 0.01 1 985 . 106 ALA CA C 59.2 0.1 1 986 . 106 ALA HA H 4.07 0.01 1 987 . 106 ALA HB H 1.41 0.01 1 988 . 106 ALA CB C 17.9 0.1 1 989 . 107 TYR N N 119.5 0.1 1 990 . 107 TYR H H 7.98 0.01 1 991 . 107 TYR CA C 59.8 0.1 1 992 . 107 TYR HA H 4.17 0.01 1 993 . 107 TYR CB C 38.1 0.1 1 994 . 107 TYR HB2 H 2.96 0.01 2 995 . 107 TYR HB3 H 2.85 0.01 2 996 . 107 TYR CD1 C 131.0 0.1 1 997 . 107 TYR HD1 H 6.58 0.01 1 998 . 107 TYR CE1 C 117.4 0.1 1 999 . 107 TYR HE1 H 6.42 0.01 1 1000 . 108 ALA N N 122.4 0.1 1 1001 . 108 ALA H H 8.21 0.01 1 1002 . 108 ALA CA C 53.8 0.1 1 1003 . 108 ALA HA H 4.09 0.01 1 1004 . 108 ALA HB H 1.18 0.01 1 1005 . 109 GLN N N 116.0 0.1 1 1006 . 109 GLN H H 7.58 0.01 1 1007 . 109 GLN CA C 55.9 0.1 1 1008 . 109 GLN HA H 4.17 0.01 1 1009 . 109 GLN CB C 28.6 0.1 1 1010 . 109 GLN HB2 H 2.16 0.01 2 1011 . 109 GLN HB3 H 1.99 0.01 2 1012 . 109 GLN CG C 33.6 0.1 1 1013 . 109 GLN HG2 H 2.41 0.01 1 1014 . 109 GLN HG3 H 2.41 0.01 1 1015 . 109 GLN NE2 N 112.0 0.1 1 1016 . 109 GLN HE21 H 7.44 0.01 2 1017 . 109 GLN HE22 H 6.78 0.01 2 1018 . 110 ARG N N 120.5 0.1 1 1019 . 110 ARG H H 7.70 0.01 1 1020 . 110 ARG CA C 56.8 0.1 1 1021 . 110 ARG HA H 4.20 0.01 1 1022 . 110 ARG CB C 30.1 0.1 1 1023 . 110 ARG HB2 H 1.81 0.01 2 1024 . 110 ARG HB3 H 1.78 0.01 2 1025 . 110 ARG CG C 26.8 0.1 1 1026 . 110 ARG HG2 H 1.62 0.01 2 1027 . 110 ARG HG3 H 1.60 0.01 2 1028 . 110 ARG HD2 H 1.61 0.01 1 1029 . 110 ARG HD3 H 1.61 0.01 1 1030 . 111 GLY N N 109.3 0.1 1 1031 . 111 GLY H H 8.19 0.01 1 1032 . 111 GLY CA C 45.0 0.1 1 1033 . 111 GLY HA2 H 3.85 0.01 1 1034 . 111 GLY HA3 H 3.85 0.01 1 1035 . 112 ALA N N 123.7 0.1 1 1036 . 112 ALA H H 8.01 0.01 1 1037 . 112 ALA CA C 51.7 0.1 1 1038 . 112 ALA HA H 4.33 0.01 1 1039 . 112 ALA HB H 1.37 0.01 1 1040 . 112 ALA CB C 16.5 0.1 1 1041 . 113 SER N N 120.5 0.1 1 1042 . 113 SER H H 7.94 0.01 1 1043 . 113 SER CA C 59.4 0.1 1 1044 . 113 SER HA H 4.27 0.01 1 1045 . 113 SER HB2 H 3.85 0.01 1 1046 . 113 SER HB3 H 3.85 0.01 1 stop_ save_