data_27280 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, 15N chemical shift assignments for T cell receptor N15 beta subunit C domain mutant m22 ; _BMRB_accession_number 27280 _BMRB_flat_file_name bmr27280.str _Entry_type original _Submission_date 2017-10-11 _Accession_date 2017-10-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Backbone 1H, 13C, 15N chemical shift assignments for T cell receptor N15 beta subunit C domain mutant m22 (Y50A/E51A/F128R/V144Q/L146Q) ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mallis Robert J. . 2 Arthanari Haribabu . . 3 Reinherz Ellis L. . 4 Wagner Gerhard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 206 "13C chemical shifts" 593 "15N chemical shifts" 206 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-14 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26600 'Backbone 1H, 13C, 15N chemical shift assignments for T cell receptor N15 beta subunit' 27278 'T cell receptor N15 beta subunit C domain mutant c1 (F128R/V144Q/L146Q)' 27279 'T cell receptor N30 beta subunit C domain mutant c1 (F128R/V144Q/L146Q)' 27281 'T cell receptor N15 beta subunit C domain mutant m23 (Q48A/Y50A/E51A/F128R/V144Q/L146Q)' stop_ _Original_release_date 2015-07-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Pre-TCR ligand binding impacts thymocyte development before TCR expression. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26056289 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mallis Robert J. . 2 Bai Ke . . 3 Arthanari Haribabu . . 4 Hussey Rebecca E. . 5 Li Zhenhai . . 6 Chingozha Loice . . 7 Duke-Cohan Jonathan S. . 8 Lu Hang . . 9 Wang Jia-Huai . . 10 Zhu Cheng . . 11 Wagner Gerhard . . 12 Reinherz Ellis L. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 112 _Journal_issue 27 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8373 _Page_last 8378 _Year 2015 _Details . loop_ _Keyword 'NMR spectroscopy' 'biomembrane force probe' 'pre T-cell receptor' 'repertoire selection' 'thymic development' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_reference_citation _Saveframe_category citation _Citation_full . _Citation_title ; Backbone Resonance Assignment of N15, N30 and D10 T cell Receptor beta subunits ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26275917 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mallis Robert J. . 2 Reinherz Ellis L. . 3 Wagner Gerhard . . 4 Arthanari Haribabu . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full . _Journal_volume 10 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 35 _Page_last 39 _Year 2016 _Details . loop_ _Keyword MHC 'NMR spectroscopy' 'T-cell Receptor (TCR)' 'biomembrane force probe' immunology 'pre T-cell receptor' 'protein refolding' 'repertoire selection' 'thymic development' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'N15alphabetaTCR, pTalpha/N15beta' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'N15 beta subunit C domain mutant m22 (Y50A/E51A/F128R/V144Q/L146Q)' $N15b-m22 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_N15b-m22 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common N15b-m22 _Molecular_mass 27278.55 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Beta subunit of PreTCR or TCR with mutations with ligand recognition loop.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 240 _Mol_residue_sequence ; MDSGVVQSPRHIIKEKGGRS VLTCIPISGHSNVVWYQQTL GKELKFLIQHAAKVERDKGF LPSRFSVQQFDDYHSEMNMS ALELEDSAMYFCASSLRWGD EQYFGPGTRLTVLEDLRNVT PPKVSLREPSKAEIANKQKA TLQCQARGFFPDHVELSWWV NGKEVHSGVSTDPQAYKESN YSYSLSSRLRVSATFWHNPR NHFRCQVQFHGLSEEDKWPE GSPKPVTQNISAEAWGRADS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 ASP 3 2 SER 4 3 GLY 5 4 VAL 6 5 VAL 7 6 GLN 8 7 SER 9 8 PRO 10 9 ARG 11 10 HIS 12 11 ILE 13 12 ILE 14 13 LYS 15 14 GLU 16 15 LYS 17 16 GLY 18 17 GLY 19 18 ARG 20 19 SER 21 20 VAL 22 21 LEU 23 22 THR 24 23 CYS 25 24 ILE 26 25 PRO 27 26 ILE 28 27 SER 29 28 GLY 30 29 HIS 31 30 SER 32 31 ASN 33 32 VAL 34 33 VAL 35 34 TRP 36 35 TYR 37 36 GLN 38 37 GLN 39 38 THR 40 39 LEU 41 40 GLY 42 41 LYS 43 42 GLU 44 43 LEU 45 44 LYS 46 45 PHE 47 46 LEU 48 47 ILE 49 48 GLN 50 49 HIS 51 50 ALA 52 51 ALA 53 52 LYS 54 53 VAL 55 54 GLU 56 55 ARG 57 56 ASP 58 57 LYS 59 58 GLY 60 59 PHE 61 60 LEU 62 61 PRO 63 62 SER 64 63 ARG 65 64 PHE 66 65 SER 67 66 VAL 68 67 GLN 69 68 GLN 70 69 PHE 71 70 ASP 72 71 ASP 73 72 TYR 74 73 HIS 75 74 SER 76 75 GLU 77 76 MET 78 77 ASN 79 78 MET 80 79 SER 81 80 ALA 82 81 LEU 83 82 GLU 84 83 LEU 85 84 GLU 86 85 ASP 87 86 SER 88 87 ALA 89 88 MET 90 89 TYR 91 90 PHE 92 91 CYS 93 92 ALA 94 93 SER 95 94 SER 96 95 LEU 97 96 ARG 98 97 TRP 99 98 GLY 100 99 ASP 101 100 GLU 102 101 GLN 103 102 TYR 104 103 PHE 105 104 GLY 106 105 PRO 107 106 GLY 108 107 THR 109 108 ARG 110 109 LEU 111 110 THR 112 111 VAL 113 112 LEU 114 113 GLU 115 114 ASP 116 115 LEU 117 116 ARG 118 117 ASN 119 118 VAL 120 119 THR 121 120 PRO 122 121 PRO 123 122 LYS 124 123 VAL 125 124 SER 126 125 LEU 127 126 ARG 128 127 GLU 129 128 PRO 130 129 SER 131 130 LYS 132 131 ALA 133 132 GLU 134 133 ILE 135 134 ALA 136 135 ASN 137 136 LYS 138 137 GLN 139 138 LYS 140 139 ALA 141 140 THR 142 141 LEU 143 142 GLN 144 143 CYS 145 144 GLN 146 145 ALA 147 146 ARG 148 147 GLY 149 148 PHE 150 149 PHE 151 150 PRO 152 151 ASP 153 152 HIS 154 153 VAL 155 154 GLU 156 155 LEU 157 156 SER 158 157 TRP 159 158 TRP 160 159 VAL 161 160 ASN 162 161 GLY 163 162 LYS 164 163 GLU 165 164 VAL 166 165 HIS 167 166 SER 168 167 GLY 169 168 VAL 170 169 SER 171 170 THR 172 171 ASP 173 172 PRO 174 173 GLN 175 174 ALA 176 175 TYR 177 176 LYS 178 177 GLU 179 178 SER 180 179 ASN 181 180 TYR 182 181 SER 183 182 TYR 184 183 SER 185 184 LEU 186 185 SER 187 186 SER 188 187 ARG 189 188 LEU 190 189 ARG 191 190 VAL 192 191 SER 193 192 ALA 194 193 THR 195 194 PHE 196 195 TRP 197 196 HIS 198 197 ASN 199 198 PRO 200 199 ARG 201 200 ASN 202 201 HIS 203 202 PHE 204 203 ARG 205 204 CYS 206 205 GLN 207 206 VAL 208 207 GLN 209 208 PHE 210 209 HIS 211 210 GLY 212 211 LEU 213 212 SER 214 213 GLU 215 214 GLU 216 215 ASP 217 216 LYS 218 217 TRP 219 218 PRO 220 219 GLU 221 220 GLY 222 221 SER 223 222 PRO 224 223 LYS 225 224 PRO 226 225 VAL 227 226 THR 228 227 GLN 229 228 ASN 230 229 ILE 231 230 SER 232 231 ALA 233 232 GLU 234 233 ALA 235 234 TRP 236 235 GLY 237 236 ARG 238 237 ALA 239 238 ASP 240 239 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $N15b-m22 'house mouse' 10090 Eukaryota Metazoa Mus musculus B6 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 $N15b-m22 'recombinant technology' . Escherichia coli BL21-DE3 pet11d 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 $N15b-m22 0.4 mM '[U-13C; U-15N; U-2H]' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.90 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 Avance _Field_strength 750 _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 Varian _Model INOVA _Field_strength 600 _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 250 . mM pH 7 . 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 . 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 water C 13 protons ppm 4.7 internal indirect . . . . water H 1 protons ppm 4.7 internal indirect . . . 1 water N 15 protons ppm 4.7 internal indirect . . . . 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' 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 'N15 beta subunit C domain mutant m22 (Y50A/E51A/F128R/V144Q/L146Q)' _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 2 3 SER H H 8.287 0.020 1 2 2 3 SER C C 174.312 0.3 1 3 2 3 SER CA C 57.881 0.3 1 4 2 3 SER CB C 63.307 0.3 1 5 2 3 SER N N 116.603 0.3 1 6 3 4 GLY H H 8.062 0.020 1 7 3 4 GLY C C 172.787 0.3 1 8 3 4 GLY CA C 44.379 0.3 1 9 3 4 GLY N N 110.107 0.3 1 10 4 5 VAL H H 8.087 0.020 1 11 4 5 VAL C C 176.073 0.3 1 12 4 5 VAL CA C 62.753 0.3 1 13 4 5 VAL CB C 31.533 0.3 1 14 4 5 VAL N N 123.853 0.3 1 15 5 6 VAL H H 8.275 0.020 1 16 5 6 VAL C C 175.680 0.3 1 17 5 6 VAL CA C 60.693 0.3 1 18 5 6 VAL CB C 33.162 0.3 1 19 5 6 VAL N N 128.942 0.3 1 20 6 7 GLN H H 8.189 0.020 1 21 6 7 GLN C C 174.490 0.3 1 22 6 7 GLN CA C 54.588 0.3 1 23 6 7 GLN CB C 34.293 0.3 1 24 6 7 GLN N N 123.358 0.3 1 25 7 8 SER H H 8.189 0.020 1 26 7 8 SER C C 171.969 0.3 1 27 7 8 SER CA C 54.664 0.3 1 28 7 8 SER CB C 64.205 0.3 1 29 7 8 SER N N 115.688 0.3 1 30 10 11 HIS H H 7.708 0.020 1 31 10 11 HIS C C 174.297 0.3 1 32 10 11 HIS CA C 55.253 0.3 1 33 10 11 HIS CB C 33.539 0.3 1 34 10 11 HIS N N 118.604 0.3 1 35 11 12 ILE H H 8.886 0.020 1 36 11 12 ILE C C 172.979 0.3 1 37 11 12 ILE CA C 60.233 0.3 1 38 11 12 ILE CB C 40.913 0.3 1 39 11 12 ILE N N 121.443 0.3 1 40 12 13 ILE H H 8.114 0.020 1 41 12 13 ILE C C 175.271 0.3 1 42 12 13 ILE CA C 59.184 0.3 1 43 12 13 ILE CB C 39.121 0.3 1 44 12 13 ILE N N 127.938 0.3 1 45 13 14 LYS H H 8.310 0.020 1 46 13 14 LYS C C 173.987 0.3 1 47 13 14 LYS CA C 51.208 0.3 1 48 13 14 LYS CB C 36.708 0.3 1 49 13 14 LYS N N 124.348 0.3 1 50 14 15 GLU H H 8.941 0.020 1 51 14 15 GLU C C 175.590 0.3 1 52 14 15 GLU CA C 54.383 0.3 1 53 14 15 GLU CB C 30.380 0.3 1 54 14 15 GLU N N 122.354 0.3 1 55 15 16 LYS H H 7.905 0.020 1 56 15 16 LYS C C 176.738 0.3 1 57 15 16 LYS CA C 57.237 0.3 1 58 15 16 LYS CB C 31.545 0.3 1 59 15 16 LYS N N 123.478 0.3 1 60 16 17 GLY H H 10.004 0.020 1 61 16 17 GLY C C 175.174 0.3 1 62 16 17 GLY CA C 44.274 0.3 1 63 16 17 GLY N N 117.077 0.3 1 64 17 18 GLY H H 8.436 0.020 1 65 17 18 GLY C C 169.912 0.3 1 66 17 18 GLY CA C 44.443 0.3 1 67 17 18 GLY N N 109.753 0.3 1 68 18 19 ARG H H 7.985 0.020 1 69 18 19 ARG C C 175.294 0.3 1 70 18 19 ARG CA C 53.305 0.3 1 71 18 19 ARG CB C 32.781 0.3 1 72 18 19 ARG N N 114.730 0.3 1 73 19 20 SER H H 8.397 0.020 1 74 19 20 SER C C 172.331 0.3 1 75 19 20 SER CA C 57.054 0.3 1 76 19 20 SER CB C 65.806 0.3 1 77 19 20 SER N N 114.323 0.3 1 78 20 21 VAL H H 7.737 0.020 1 79 20 21 VAL C C 174.905 0.3 1 80 20 21 VAL CA C 60.673 0.3 1 81 20 21 VAL CB C 33.128 0.3 1 82 20 21 VAL N N 121.100 0.3 1 83 21 22 LEU H H 8.933 0.020 1 84 21 22 LEU C C 175.991 0.3 1 85 21 22 LEU CA C 54.114 0.3 1 86 21 22 LEU CB C 41.988 0.3 1 87 21 22 LEU N N 131.338 0.3 1 88 22 23 THR H H 9.009 0.020 1 89 22 23 THR C C 173.775 0.3 1 90 22 23 THR CA C 62.546 0.3 1 91 22 23 THR CB C 70.012 0.3 1 92 22 23 THR N N 116.544 0.3 1 93 23 24 CYS H H 9.350 0.020 1 94 23 24 CYS C C 172.790 0.3 1 95 23 24 CYS CA C 54.138 0.3 1 96 23 24 CYS CB C 44.391 0.3 1 97 23 24 CYS N N 127.144 0.3 1 98 24 25 ILE H H 9.509 0.020 1 99 24 25 ILE C C 173.618 0.3 1 100 24 25 ILE CA C 57.190 0.3 1 101 24 25 ILE CB C 37.311 0.3 1 102 24 25 ILE N N 131.161 0.3 1 103 26 27 ILE H H 6.532 0.020 1 104 26 27 ILE C C 175.763 0.3 1 105 26 27 ILE CA C 61.927 0.3 1 106 26 27 ILE CB C 35.808 0.3 1 107 26 27 ILE N N 122.147 0.3 1 108 27 28 SER H H 7.968 0.020 1 109 27 28 SER C C 175.822 0.3 1 110 27 28 SER CA C 59.716 0.3 1 111 27 28 SER CB C 61.872 0.3 1 112 27 28 SER N N 120.488 0.3 1 113 28 29 GLY H H 8.423 0.020 1 114 28 29 GLY C C 174.419 0.3 1 115 28 29 GLY CA C 44.337 0.3 1 116 28 29 GLY N N 115.953 0.3 1 117 29 30 HIS H H 8.618 0.020 1 118 29 30 HIS C C 175.982 0.3 1 119 29 30 HIS CA C 56.108 0.3 1 120 29 30 HIS CB C 31.418 0.3 1 121 29 30 HIS N N 121.572 0.3 1 122 30 31 SER H H 7.884 0.020 1 123 30 31 SER C C 173.734 0.3 1 124 30 31 SER CA C 57.106 0.3 1 125 30 31 SER CB C 64.348 0.3 1 126 30 31 SER N N 112.169 0.3 1 127 31 32 ASN H H 7.924 0.020 1 128 31 32 ASN C C 173.638 0.3 1 129 31 32 ASN CA C 52.078 0.3 1 130 31 32 ASN CB C 39.961 0.3 1 131 31 32 ASN N N 124.474 0.3 1 132 32 33 VAL H H 8.996 0.020 1 133 32 33 VAL C C 174.459 0.3 1 134 32 33 VAL CA C 61.430 0.3 1 135 32 33 VAL CB C 34.398 0.3 1 136 32 33 VAL N N 123.620 0.3 1 137 33 34 VAL H H 9.160 0.020 1 138 33 34 VAL CA C 59.891 0.3 1 139 33 34 VAL CB C 34.146 0.3 1 140 33 34 VAL N N 130.115 0.3 1 141 34 35 TRP H H 8.252 0.020 1 142 34 35 TRP C C 175.313 0.3 1 143 34 35 TRP CA C 55.623 0.3 1 144 34 35 TRP CB C 32.403 0.3 1 145 34 35 TRP N N 122.443 0.3 1 146 35 36 TYR H H 9.634 0.020 1 147 35 36 TYR C C 174.799 0.3 1 148 35 36 TYR CA C 56.421 0.3 1 149 35 36 TYR CB C 44.177 0.3 1 150 35 36 TYR N N 117.734 0.3 1 151 36 37 GLN H H 9.402 0.020 1 152 36 37 GLN C C 174.126 0.3 1 153 36 37 GLN CA C 53.346 0.3 1 154 36 37 GLN CB C 33.382 0.3 1 155 36 37 GLN N N 122.216 0.3 1 156 37 38 GLN H H 9.346 0.020 1 157 37 38 GLN C C 175.452 0.3 1 158 37 38 GLN CA C 54.606 0.3 1 159 37 38 GLN CB C 31.047 0.3 1 160 37 38 GLN N N 128.424 0.3 1 161 38 39 THR H H 9.022 0.020 1 162 38 39 THR C C 174.401 0.3 1 163 38 39 THR CA C 61.496 0.3 1 164 38 39 THR CB C 69.078 0.3 1 165 38 39 THR N N 125.381 0.3 1 166 39 40 LEU H H 8.428 0.020 1 167 39 40 LEU C C 178.221 0.3 1 168 39 40 LEU CA C 56.530 0.3 1 169 39 40 LEU CB C 40.217 0.3 1 170 39 40 LEU N N 124.298 0.3 1 171 40 41 GLY H H 8.580 0.020 1 172 40 41 GLY C C 174.063 0.3 1 173 40 41 GLY CA C 45.120 0.3 1 174 40 41 GLY N N 111.646 0.3 1 175 41 42 LYS H H 7.976 0.020 1 176 41 42 LYS C C 175.964 0.3 1 177 41 42 LYS CA C 54.447 0.3 1 178 41 42 LYS CB C 31.162 0.3 1 179 41 42 LYS N N 118.829 0.3 1 180 42 43 GLU H H 8.066 0.020 1 181 42 43 GLU C C 175.988 0.3 1 182 42 43 GLU CA C 55.401 0.3 1 183 42 43 GLU CB C 29.387 0.3 1 184 42 43 GLU N N 119.447 0.3 1 185 43 44 LEU H H 8.365 0.020 1 186 43 44 LEU C C 176.497 0.3 1 187 43 44 LEU CA C 55.041 0.3 1 188 43 44 LEU CB C 41.655 0.3 1 189 43 44 LEU N N 122.984 0.3 1 190 44 45 LYS H H 9.231 0.020 1 191 44 45 LYS C C 175.947 0.3 1 192 44 45 LYS CA C 54.729 0.3 1 193 44 45 LYS CB C 33.108 0.3 1 194 44 45 LYS N N 126.182 0.3 1 195 45 46 PHE H H 9.126 0.020 1 196 45 46 PHE C C 174.383 0.3 1 197 45 46 PHE CA C 58.548 0.3 1 198 45 46 PHE CB C 38.620 0.3 1 199 45 46 PHE N N 128.596 0.3 1 200 46 47 LEU H H 8.321 0.020 1 201 46 47 LEU C C 174.753 0.3 1 202 46 47 LEU CA C 55.451 0.3 1 203 46 47 LEU CB C 41.550 0.3 1 204 46 47 LEU N N 126.389 0.3 1 205 47 48 ILE H H 6.588 0.020 1 206 47 48 ILE C C 169.977 0.3 1 207 47 48 ILE CA C 60.443 0.3 1 208 47 48 ILE CB C 38.377 0.3 1 209 47 48 ILE N N 114.296 0.3 1 210 48 49 GLN H H 7.876 0.020 1 211 48 49 GLN C C 172.932 0.3 1 212 48 49 GLN CA C 53.644 0.3 1 213 48 49 GLN CB C 24.058 0.3 1 214 48 49 GLN N N 122.969 0.3 1 215 56 57 ASP H H 7.716 0.020 1 216 56 57 ASP C C 173.831 0.3 1 217 56 57 ASP CA C 53.862 0.3 1 218 56 57 ASP CB C 41.550 0.3 1 219 56 57 ASP N N 118.305 0.3 1 220 57 58 LYS H H 8.318 0.020 1 221 57 58 LYS C C 175.174 0.3 1 222 57 58 LYS CA C 56.139 0.3 1 223 57 58 LYS CB C 33.467 0.3 1 224 57 58 LYS N N 121.688 0.3 1 225 58 59 GLY H H 7.882 0.020 1 226 58 59 GLY CA C 44.432 0.3 1 227 58 59 GLY N N 114.340 0.3 1 228 59 60 PHE H H 8.673 0.020 1 229 59 60 PHE CA C 57.320 0.3 1 230 59 60 PHE N N 124.708 0.3 1 231 60 61 LEU H H 7.391 0.020 1 232 60 61 LEU C C 174.185 0.3 1 233 60 61 LEU CA C 52.266 0.3 1 234 60 61 LEU CB C 41.870 0.3 1 235 60 61 LEU N N 123.456 0.3 1 236 63 64 ARG H H 6.615 0.020 1 237 63 64 ARG C C 175.733 0.3 1 238 63 64 ARG CA C 55.836 0.3 1 239 63 64 ARG CB C 28.330 0.3 1 240 63 64 ARG N N 115.756 0.3 1 241 64 65 PHE H H 8.038 0.020 1 242 64 65 PHE C C 173.777 0.3 1 243 64 65 PHE CA C 52.458 0.3 1 244 64 65 PHE CB C 38.020 0.3 1 245 64 65 PHE N N 122.326 0.3 1 246 65 66 SER H H 8.580 0.020 1 247 65 66 SER C C 172.800 0.3 1 248 65 66 SER CA C 56.422 0.3 1 249 65 66 SER CB C 64.348 0.3 1 250 65 66 SER N N 113.831 0.3 1 251 66 67 VAL H H 8.774 0.020 1 252 66 67 VAL CA C 59.926 0.3 1 253 66 67 VAL CB C 31.161 0.3 1 254 66 67 VAL N N 125.360 0.3 1 255 68 69 GLN H H 8.005 0.020 1 256 68 69 GLN C C 174.614 0.3 1 257 68 69 GLN CA C 53.149 0.3 1 258 68 69 GLN CB C 30.067 0.3 1 259 68 69 GLN N N 123.512 0.3 1 260 69 70 PHE H H 8.006 0.020 1 261 69 70 PHE C C 176.746 0.3 1 262 69 70 PHE CA C 57.520 0.3 1 263 69 70 PHE CB C 39.949 0.3 1 264 69 70 PHE N N 124.949 0.3 1 265 70 71 ASP H H 8.656 0.020 1 266 70 71 ASP C C 175.973 0.3 1 267 70 71 ASP CA C 56.895 0.3 1 268 70 71 ASP CB C 39.969 0.3 1 269 70 71 ASP N N 120.190 0.3 1 270 71 72 ASP H H 7.621 0.020 1 271 71 72 ASP C C 176.711 0.3 1 272 71 72 ASP CA C 52.621 0.3 1 273 71 72 ASP CB C 38.539 0.3 1 274 71 72 ASP N N 115.702 0.3 1 275 72 73 TYR H H 8.069 0.020 1 276 72 73 TYR C C 175.112 0.3 1 277 72 73 TYR CA C 58.203 0.3 1 278 72 73 TYR CB C 34.089 0.3 1 279 72 73 TYR N N 111.821 0.3 1 280 73 74 HIS H H 8.307 0.020 1 281 73 74 HIS C C 172.127 0.3 1 282 73 74 HIS CA C 55.655 0.3 1 283 73 74 HIS CB C 25.484 0.3 1 284 73 74 HIS N N 118.294 0.3 1 285 74 75 SER H H 8.883 0.020 1 286 74 75 SER C C 174.276 0.3 1 287 74 75 SER CA C 55.230 0.3 1 288 74 75 SER CB C 65.498 0.3 1 289 74 75 SER N N 115.276 0.3 1 290 75 76 GLU H H 8.783 0.020 1 291 75 76 GLU C C 174.614 0.3 1 292 75 76 GLU CA C 53.845 0.3 1 293 75 76 GLU CB C 32.012 0.3 1 294 75 76 GLU N N 125.099 0.3 1 295 76 77 MET H H 9.125 0.020 1 296 76 77 MET C C 173.221 0.3 1 297 76 77 MET CA C 53.238 0.3 1 298 76 77 MET CB C 33.199 0.3 1 299 76 77 MET N N 124.981 0.3 1 300 77 78 ASN H H 9.212 0.020 1 301 77 78 ASN C C 174.274 0.3 1 302 77 78 ASN CA C 52.296 0.3 1 303 77 78 ASN CB C 39.281 0.3 1 304 77 78 ASN N N 127.390 0.3 1 305 78 79 MET H H 8.695 0.020 1 306 78 79 MET C C 173.914 0.3 1 307 78 79 MET CA C 54.361 0.3 1 308 78 79 MET CB C 33.866 0.3 1 309 78 79 MET N N 124.291 0.3 1 310 79 80 SER H H 7.660 0.020 1 311 79 80 SER C C 170.936 0.3 1 312 79 80 SER CA C 56.542 0.3 1 313 79 80 SER CB C 65.498 0.3 1 314 79 80 SER N N 116.993 0.3 1 315 80 81 ALA H H 8.291 0.020 1 316 80 81 ALA C C 177.315 0.3 1 317 80 81 ALA CA C 51.343 0.3 1 318 80 81 ALA CB C 16.731 0.3 1 319 80 81 ALA N N 121.977 0.3 1 320 81 82 LEU H H 7.868 0.020 1 321 81 82 LEU C C 177.901 0.3 1 322 81 82 LEU CA C 56.068 0.3 1 323 81 82 LEU CB C 42.425 0.3 1 324 81 82 LEU N N 115.017 0.3 1 325 82 83 GLU H H 9.234 0.020 1 326 82 83 GLU C C 177.589 0.3 1 327 82 83 GLU CA C 53.135 0.3 1 328 82 83 GLU CB C 31.163 0.3 1 329 82 83 GLU N N 122.535 0.3 1 330 83 84 LEU H H 9.096 0.020 1 331 83 84 LEU C C 180.726 0.3 1 332 83 84 LEU CA C 58.666 0.3 1 333 83 84 LEU CB C 38.835 0.3 1 334 83 84 LEU N N 123.056 0.3 1 335 84 85 GLU H H 8.753 0.020 1 336 84 85 GLU C C 176.035 0.3 1 337 84 85 GLU CA C 57.636 0.3 1 338 84 85 GLU CB C 27.413 0.3 1 339 84 85 GLU N N 115.749 0.3 1 340 85 86 ASP H H 7.957 0.020 1 341 85 86 ASP C C 177.371 0.3 1 342 85 86 ASP CA C 54.832 0.3 1 343 85 86 ASP CB C 40.365 0.3 1 344 85 86 ASP N N 119.357 0.3 1 345 86 87 SER H H 7.652 0.020 1 346 86 87 SER CA C 59.928 0.3 1 347 86 87 SER CB C 62.725 0.3 1 348 86 87 SER N N 117.392 0.3 1 349 87 88 ALA H H 8.812 0.020 1 350 87 88 ALA C C 175.129 0.3 1 351 87 88 ALA CA C 51.585 0.3 1 352 87 88 ALA CB C 19.254 0.3 1 353 87 88 ALA N N 128.288 0.3 1 354 88 89 MET H H 7.622 0.020 1 355 88 89 MET C C 175.373 0.3 1 356 88 89 MET CA C 52.929 0.3 1 357 88 89 MET CB C 32.302 0.3 1 358 88 89 MET N N 115.629 0.3 1 359 89 90 TYR H H 8.967 0.020 1 360 89 90 TYR C C 176.572 0.3 1 361 89 90 TYR CA C 56.856 0.3 1 362 89 90 TYR CB C 39.652 0.3 1 363 89 90 TYR N N 121.920 0.3 1 364 90 91 PHE H H 9.259 0.020 1 365 90 91 PHE C C 173.235 0.3 1 366 90 91 PHE CA C 57.449 0.3 1 367 90 91 PHE CB C 42.990 0.3 1 368 90 91 PHE N N 123.247 0.3 1 369 93 94 SER H H 9.097 0.020 1 370 93 94 SER C C 172.926 0.3 1 371 93 94 SER CA C 56.060 0.3 1 372 93 94 SER CB C 68.433 0.3 1 373 93 94 SER N N 116.317 0.3 1 374 94 95 SER H H 8.529 0.020 1 375 94 95 SER C C 173.353 0.3 1 376 94 95 SER CA C 56.670 0.3 1 377 94 95 SER CB C 67.179 0.3 1 378 94 95 SER N N 113.393 0.3 1 379 95 96 LEU H H 8.727 0.020 1 380 95 96 LEU C C 177.333 0.3 1 381 95 96 LEU CA C 58.350 0.3 1 382 95 96 LEU CB C 40.672 0.3 1 383 95 96 LEU N N 123.181 0.3 1 384 96 97 ARG H H 7.525 0.020 1 385 96 97 ARG C C 176.391 0.3 1 386 96 97 ARG CA C 52.950 0.3 1 387 96 97 ARG CB C 31.710 0.3 1 388 96 97 ARG N N 114.415 0.3 1 389 97 98 TRP HE1 H 10.012 0.020 1 390 97 98 TRP NE1 N 129.888 0.3 1 391 98 99 GLY H H 8.032 0.020 1 392 98 99 GLY C C 173.939 0.3 1 393 98 99 GLY CA C 44.504 0.3 1 394 98 99 GLY N N 116.441 0.3 1 395 99 100 ASP H H 7.196 0.020 1 396 99 100 ASP C C 175.183 0.3 1 397 99 100 ASP CA C 52.989 0.3 1 398 99 100 ASP CB C 42.115 0.3 1 399 99 100 ASP N N 120.699 0.3 1 400 100 101 GLU H H 8.467 0.020 1 401 100 101 GLU C C 175.061 0.3 1 402 100 101 GLU CA C 56.776 0.3 1 403 100 101 GLU CB C 28.595 0.3 1 404 100 101 GLU N N 120.355 0.3 1 405 101 102 GLN H H 8.028 0.020 1 406 101 102 GLN C C 175.531 0.3 1 407 101 102 GLN CA C 54.392 0.3 1 408 101 102 GLN CB C 29.992 0.3 1 409 101 102 GLN N N 121.366 0.3 1 410 102 103 TYR H H 9.159 0.020 1 411 102 103 TYR C C 174.819 0.3 1 412 102 103 TYR CA C 56.577 0.3 1 413 102 103 TYR CB C 38.651 0.3 1 414 102 103 TYR N N 123.611 0.3 1 415 103 104 PHE H H 9.016 0.020 1 416 103 104 PHE C C 178.796 0.3 1 417 103 104 PHE CA C 58.697 0.3 1 418 103 104 PHE CB C 40.407 0.3 1 419 103 104 PHE N N 121.663 0.3 1 420 104 105 GLY H H 9.308 0.020 1 421 104 105 GLY C C 171.949 0.3 1 422 104 105 GLY CA C 44.192 0.3 1 423 104 105 GLY N N 109.658 0.3 1 424 106 107 GLY H H 7.090 0.020 1 425 106 107 GLY C C 171.969 0.3 1 426 106 107 GLY CA C 44.411 0.3 1 427 106 107 GLY N N 107.558 0.3 1 428 107 108 THR H H 8.034 0.020 1 429 107 108 THR C C 172.998 0.3 1 430 107 108 THR CA C 61.348 0.3 1 431 107 108 THR CB C 71.775 0.3 1 432 107 108 THR N N 118.765 0.3 1 433 108 109 ARG H H 8.070 0.020 1 434 108 109 ARG C C 172.837 0.3 1 435 108 109 ARG CA C 55.390 0.3 1 436 108 109 ARG CB C 29.696 0.3 1 437 108 109 ARG N N 129.207 0.3 1 438 109 110 LEU H H 8.570 0.020 1 439 109 110 LEU C C 176.373 0.3 1 440 109 110 LEU CA C 52.826 0.3 1 441 109 110 LEU CB C 44.133 0.3 1 442 109 110 LEU N N 130.942 0.3 1 443 110 111 THR H H 8.910 0.020 1 444 110 111 THR C C 171.505 0.3 1 445 110 111 THR CA C 62.565 0.3 1 446 110 111 THR CB C 68.437 0.3 1 447 110 111 THR N N 125.478 0.3 1 448 111 112 VAL H H 8.599 0.020 1 449 111 112 VAL C C 175.176 0.3 1 450 111 112 VAL CA C 59.375 0.3 1 451 111 112 VAL CB C 31.664 0.3 1 452 111 112 VAL N N 129.015 0.3 1 453 112 113 LEU H H 8.679 0.020 1 454 112 113 LEU C C 175.425 0.3 1 455 112 113 LEU CA C 57.404 0.3 1 456 112 113 LEU CB C 32.787 0.3 1 457 112 113 LEU N N 117.767 0.3 1 458 113 114 GLU H H 9.165 0.020 1 459 113 114 GLU C C 176.302 0.3 1 460 113 114 GLU CA C 58.962 0.3 1 461 113 114 GLU CB C 29.161 0.3 1 462 113 114 GLU N N 122.421 0.3 1 463 114 115 ASP H H 7.711 0.020 1 464 114 115 ASP C C 176.732 0.3 1 465 114 115 ASP CA C 52.209 0.3 1 466 114 115 ASP CB C 42.230 0.3 1 467 114 115 ASP N N 115.859 0.3 1 468 115 116 LEU H H 9.531 0.020 1 469 115 116 LEU C C 178.021 0.3 1 470 115 116 LEU CA C 56.981 0.3 1 471 115 116 LEU CB C 41.172 0.3 1 472 115 116 LEU N N 128.476 0.3 1 473 116 117 ARG H H 8.463 0.020 1 474 116 117 ARG C C 177.359 0.3 1 475 116 117 ARG CA C 57.245 0.3 1 476 116 117 ARG CB C 28.027 0.3 1 477 116 117 ARG N N 113.895 0.3 1 478 117 118 ASN H H 7.679 0.020 1 479 117 118 ASN C C 176.082 0.3 1 480 117 118 ASN CA C 53.907 0.3 1 481 117 118 ASN CB C 38.852 0.3 1 482 117 118 ASN N N 113.490 0.3 1 483 118 119 VAL H H 8.130 0.020 1 484 118 119 VAL C C 174.987 0.3 1 485 118 119 VAL CA C 63.906 0.3 1 486 118 119 VAL CB C 29.794 0.3 1 487 118 119 VAL N N 123.726 0.3 1 488 119 120 THR H H 9.397 0.020 1 489 119 120 THR C C 169.970 0.3 1 490 119 120 THR CA C 58.644 0.3 1 491 119 120 THR CB C 72.410 0.3 1 492 119 120 THR N N 123.399 0.3 1 493 122 123 LYS H H 8.538 0.020 1 494 122 123 LYS C C 176.746 0.3 1 495 122 123 LYS CA C 55.221 0.3 1 496 122 123 LYS CB C 31.681 0.3 1 497 122 123 LYS N N 119.017 0.3 1 498 123 124 VAL H H 8.697 0.020 1 499 123 124 VAL C C 174.240 0.3 1 500 123 124 VAL CA C 60.693 0.3 1 501 123 124 VAL CB C 33.178 0.3 1 502 123 124 VAL N N 126.101 0.3 1 503 124 125 SER H H 8.768 0.020 1 504 124 125 SER C C 171.327 0.3 1 505 124 125 SER CA C 56.100 0.3 1 506 124 125 SER CB C 65.550 0.3 1 507 124 125 SER N N 120.854 0.3 1 508 125 126 LEU H H 8.651 0.020 1 509 125 126 LEU C C 175.556 0.3 1 510 125 126 LEU CA C 52.953 0.3 1 511 125 126 LEU CB C 44.251 0.3 1 512 125 126 LEU N N 123.838 0.3 1 513 126 127 ARG H H 9.114 0.020 1 514 126 127 ARG C C 175.360 0.3 1 515 126 127 ARG CA C 54.229 0.3 1 516 126 127 ARG CB C 30.977 0.3 1 517 126 127 ARG N N 126.238 0.3 1 518 127 128 GLU H H 8.607 0.020 1 519 127 128 GLU C C 173.218 0.3 1 520 127 128 GLU CA C 54.356 0.3 1 521 127 128 GLU CB C 27.522 0.3 1 522 127 128 GLU N N 125.409 0.3 1 523 129 130 SER H H 8.540 0.020 1 524 129 130 SER C C 175.264 0.3 1 525 129 130 SER CA C 56.317 0.3 1 526 129 130 SER CB C 63.836 0.3 1 527 129 130 SER N N 118.546 0.3 1 528 130 131 LYS H H 8.747 0.020 1 529 130 131 LYS C C 179.091 0.3 1 530 130 131 LYS CA C 58.946 0.3 1 531 130 131 LYS CB C 30.974 0.3 1 532 130 131 LYS N N 124.727 0.3 1 533 131 132 ALA H H 8.204 0.020 1 534 131 132 ALA C C 179.589 0.3 1 535 131 132 ALA CA C 53.974 0.3 1 536 131 132 ALA CB C 17.309 0.3 1 537 131 132 ALA N N 120.948 0.3 1 538 132 133 GLU H H 7.452 0.020 1 539 132 133 GLU C C 179.003 0.3 1 540 132 133 GLU CA C 58.192 0.3 1 541 132 133 GLU CB C 28.667 0.3 1 542 132 133 GLU N N 119.146 0.3 1 543 133 134 ILE H H 7.584 0.020 1 544 133 134 ILE C C 178.290 0.3 1 545 133 134 ILE CA C 63.141 0.3 1 546 133 134 ILE CB C 37.137 0.3 1 547 133 134 ILE N N 119.344 0.3 1 548 134 135 ALA H H 7.846 0.020 1 549 134 135 ALA C C 178.754 0.3 1 550 134 135 ALA CA C 53.792 0.3 1 551 134 135 ALA CB C 17.432 0.3 1 552 134 135 ALA N N 122.078 0.3 1 553 135 136 ASN H H 8.034 0.020 1 554 135 136 ASN C C 176.070 0.3 1 555 135 136 ASN CA C 54.129 0.3 1 556 135 136 ASN CB C 38.301 0.3 1 557 135 136 ASN N N 114.072 0.3 1 558 138 139 LYS H H 7.536 0.020 1 559 138 139 LYS C C 172.721 0.3 1 560 138 139 LYS CA C 54.066 0.3 1 561 138 139 LYS CB C 34.705 0.3 1 562 138 139 LYS N N 118.625 0.3 1 563 139 140 ALA H H 8.624 0.020 1 564 139 140 ALA C C 174.759 0.3 1 565 139 140 ALA CA C 49.838 0.3 1 566 139 140 ALA CB C 20.694 0.3 1 567 139 140 ALA N N 122.664 0.3 1 568 140 141 THR H H 8.656 0.020 1 569 140 141 THR C C 174.334 0.3 1 570 140 141 THR CA C 61.060 0.3 1 571 140 141 THR CB C 67.613 0.3 1 572 140 141 THR N N 119.335 0.3 1 573 141 142 LEU H H 8.838 0.020 1 574 141 142 LEU C C 175.373 0.3 1 575 141 142 LEU CA C 54.479 0.3 1 576 141 142 LEU CB C 42.608 0.3 1 577 141 142 LEU N N 129.477 0.3 1 578 142 143 GLN H H 7.943 0.020 1 579 142 143 GLN C C 173.939 0.3 1 580 142 143 GLN CA C 53.748 0.3 1 581 142 143 GLN CB C 30.823 0.3 1 582 142 143 GLN N N 118.945 0.3 1 583 143 144 CYS H H 9.693 0.020 1 584 143 144 CYS C C 172.215 0.3 1 585 143 144 CYS CA C 52.563 0.3 1 586 143 144 CYS CB C 42.693 0.3 1 587 143 144 CYS N N 126.238 0.3 1 588 144 145 GLN H H 8.860 0.020 1 589 144 145 GLN C C 173.210 0.3 1 590 144 145 GLN CA C 54.034 0.3 1 591 144 145 GLN CB C 31.049 0.3 1 592 144 145 GLN N N 125.067 0.3 1 593 145 146 ALA H H 9.163 0.020 1 594 145 146 ALA C C 175.929 0.3 1 595 145 146 ALA CA C 48.840 0.3 1 596 145 146 ALA CB C 20.020 0.3 1 597 145 146 ALA N N 128.524 0.3 1 598 146 147 ARG H H 9.198 0.020 1 599 146 147 ARG C C 176.075 0.3 1 600 146 147 ARG CA C 54.781 0.3 1 601 146 147 ARG CB C 32.711 0.3 1 602 146 147 ARG N N 120.773 0.3 1 603 147 148 GLY H H 8.097 0.020 1 604 147 148 GLY C C 174.099 0.3 1 605 147 148 GLY CA C 46.220 0.3 1 606 147 148 GLY N N 110.234 0.3 1 607 148 149 PHE H H 7.318 0.020 1 608 148 149 PHE C C 174.106 0.3 1 609 148 149 PHE CA C 53.112 0.3 1 610 148 149 PHE CB C 40.794 0.3 1 611 148 149 PHE N N 112.402 0.3 1 612 149 150 PHE H H 9.204 0.020 1 613 149 150 PHE C C 174.423 0.3 1 614 149 150 PHE CA C 57.506 0.3 1 615 149 150 PHE CB C 41.877 0.3 1 616 149 150 PHE N N 120.046 0.3 1 617 151 152 ASP H H 8.268 0.020 1 618 151 152 ASP C C 175.520 0.3 1 619 151 152 ASP CA C 53.376 0.3 1 620 151 152 ASP CB C 36.333 0.3 1 621 151 152 ASP N N 114.798 0.3 1 622 152 153 HIS H H 7.815 0.020 1 623 152 153 HIS C C 173.584 0.3 1 624 152 153 HIS CA C 53.324 0.3 1 625 152 153 HIS CB C 27.450 0.3 1 626 152 153 HIS N N 124.357 0.3 1 627 153 154 VAL H H 7.315 0.020 1 628 153 154 VAL C C 175.556 0.3 1 629 153 154 VAL CA C 57.753 0.3 1 630 153 154 VAL CB C 34.756 0.3 1 631 153 154 VAL N N 113.419 0.3 1 632 154 155 GLU H H 8.201 0.020 1 633 154 155 GLU C C 174.312 0.3 1 634 154 155 GLU CA C 54.824 0.3 1 635 154 155 GLU CB C 32.383 0.3 1 636 154 155 GLU N N 120.506 0.3 1 637 155 156 LEU H H 9.210 0.020 1 638 155 156 LEU C C 175.531 0.3 1 639 155 156 LEU CA C 54.422 0.3 1 640 155 156 LEU CB C 44.251 0.3 1 641 155 156 LEU N N 131.353 0.3 1 642 156 157 SER H H 9.664 0.020 1 643 156 157 SER C C 171.380 0.3 1 644 156 157 SER CA C 56.370 0.3 1 645 156 157 SER CB C 66.060 0.3 1 646 156 157 SER N N 122.167 0.3 1 647 157 158 TRP H H 8.813 0.020 1 648 157 158 TRP C C 175.165 0.3 1 649 157 158 TRP CA C 56.081 0.3 1 650 157 158 TRP CB C 32.160 0.3 1 651 157 158 TRP N N 120.602 0.3 1 652 158 159 TRP H H 9.346 0.020 1 653 158 159 TRP C C 176.758 0.3 1 654 158 159 TRP CA C 54.832 0.3 1 655 158 159 TRP CB C 29.490 0.3 1 656 158 159 TRP N N 120.964 0.3 1 657 159 160 VAL H H 9.194 0.020 1 658 159 160 VAL C C 176.422 0.3 1 659 159 160 VAL CA C 59.894 0.3 1 660 159 160 VAL CB C 32.234 0.3 1 661 159 160 VAL N N 126.872 0.3 1 662 160 161 ASN H H 9.689 0.020 1 663 160 161 ASN C C 175.858 0.3 1 664 160 161 ASN CA C 54.166 0.3 1 665 160 161 ASN CB C 36.091 0.3 1 666 160 161 ASN N N 128.739 0.3 1 667 161 162 GLY H H 8.870 0.020 1 668 161 162 GLY C C 173.672 0.3 1 669 161 162 GLY CA C 45.409 0.3 1 670 161 162 GLY N N 102.357 0.3 1 671 162 163 LYS H H 7.720 0.020 1 672 162 163 LYS C C 174.134 0.3 1 673 162 163 LYS CA C 53.836 0.3 1 674 162 163 LYS CB C 33.866 0.3 1 675 162 163 LYS N N 121.157 0.3 1 676 163 164 GLU H H 8.052 0.020 1 677 163 164 GLU C C 176.799 0.3 1 678 163 164 GLU CA C 55.852 0.3 1 679 163 164 GLU CB C 27.413 0.3 1 680 163 164 GLU N N 127.841 0.3 1 681 164 165 VAL H H 7.957 0.020 1 682 164 165 VAL C C 173.726 0.3 1 683 164 165 VAL CA C 59.693 0.3 1 684 164 165 VAL CB C 33.666 0.3 1 685 164 165 VAL N N 122.636 0.3 1 686 167 168 GLY H H 8.715 0.020 1 687 167 168 GLY CA C 45.440 0.3 1 688 167 168 GLY N N 112.780 0.3 1 689 168 169 VAL H H 7.188 0.020 1 690 168 169 VAL C C 176.758 0.3 1 691 168 169 VAL CA C 61.053 0.3 1 692 168 169 VAL CB C 32.457 0.3 1 693 168 169 VAL N N 121.216 0.3 1 694 169 170 SER H H 8.970 0.020 1 695 169 170 SER C C 173.275 0.3 1 696 169 170 SER CA C 56.259 0.3 1 697 169 170 SER CB C 63.241 0.3 1 698 169 170 SER N N 123.268 0.3 1 699 170 171 THR H H 9.160 0.020 1 700 170 171 THR C C 173.601 0.3 1 701 170 171 THR CA C 60.620 0.3 1 702 170 171 THR CB C 69.330 0.3 1 703 170 171 THR N N 127.401 0.3 1 704 171 172 ASP H H 8.419 0.020 1 705 171 172 ASP C C 174.403 0.3 1 706 171 172 ASP CA C 53.448 0.3 1 707 171 172 ASP CB C 39.593 0.3 1 708 171 172 ASP N N 130.204 0.3 1 709 173 174 GLN H H 7.221 0.020 1 710 173 174 GLN C C 174.063 0.3 1 711 173 174 GLN CA C 53.448 0.3 1 712 173 174 GLN CB C 30.930 0.3 1 713 173 174 GLN N N 112.663 0.3 1 714 174 175 ALA H H 8.950 0.020 1 715 174 175 ALA C C 176.533 0.3 1 716 174 175 ALA CA C 51.747 0.3 1 717 174 175 ALA CB C 18.735 0.3 1 718 174 175 ALA N N 125.044 0.3 1 719 175 176 TYR H H 9.231 0.020 1 720 175 176 TYR C C 174.667 0.3 1 721 175 176 TYR CA C 56.100 0.3 1 722 175 176 TYR CB C 39.359 0.3 1 723 175 176 TYR N N 123.808 0.3 1 724 176 177 LYS H H 8.330 0.020 1 725 176 177 LYS C C 175.360 0.3 1 726 176 177 LYS CA C 55.967 0.3 1 727 176 177 LYS CB C 30.676 0.3 1 728 176 177 LYS N N 126.888 0.3 1 729 177 178 GLU H H 8.266 0.020 1 730 177 178 GLU C C 176.373 0.3 1 731 177 178 GLU CA C 56.884 0.3 1 732 177 178 GLU CB C 29.668 0.3 1 733 177 178 GLU N N 128.019 0.3 1 734 178 179 SER H H 7.952 0.020 1 735 178 179 SER C C 173.676 0.3 1 736 178 179 SER CA C 56.635 0.3 1 737 178 179 SER CB C 62.592 0.3 1 738 178 179 SER N N 112.178 0.3 1 739 180 181 TYR H H 7.703 0.020 1 740 180 181 TYR C C 174.081 0.3 1 741 180 181 TYR CA C 54.371 0.3 1 742 180 181 TYR CB C 36.715 0.3 1 743 180 181 TYR N N 113.086 0.3 1 744 181 182 SER H H 6.703 0.020 1 745 181 182 SER C C 172.180 0.3 1 746 181 182 SER CA C 58.114 0.3 1 747 181 182 SER CB C 63.834 0.3 1 748 181 182 SER N N 111.889 0.3 1 749 182 183 TYR H H 8.640 0.020 1 750 182 183 TYR C C 173.868 0.3 1 751 182 183 TYR CA C 56.578 0.3 1 752 182 183 TYR CB C 42.003 0.3 1 753 182 183 TYR N N 125.775 0.3 1 754 183 184 SER H H 8.893 0.020 1 755 183 184 SER C C 172.731 0.3 1 756 183 184 SER CA C 56.196 0.3 1 757 183 184 SER CB C 66.102 0.3 1 758 183 184 SER N N 110.806 0.3 1 759 184 185 LEU H H 9.247 0.020 1 760 184 185 LEU C C 174.241 0.3 1 761 184 185 LEU CA C 55.276 0.3 1 762 184 185 LEU CB C 46.693 0.3 1 763 184 185 LEU N N 123.671 0.3 1 764 185 186 SER H H 8.364 0.020 1 765 185 186 SER C C 172.180 0.3 1 766 185 186 SER CA C 56.452 0.3 1 767 185 186 SER CB C 66.178 0.3 1 768 185 186 SER N N 120.955 0.3 1 769 186 187 SER H H 8.762 0.020 1 770 186 187 SER C C 172.784 0.3 1 771 186 187 SER CA C 56.169 0.3 1 772 186 187 SER CB C 63.886 0.3 1 773 186 187 SER N N 113.301 0.3 1 774 187 188 ARG H H 8.741 0.020 1 775 187 188 ARG C C 172.997 0.3 1 776 187 188 ARG CA C 54.225 0.3 1 777 187 188 ARG CB C 32.107 0.3 1 778 187 188 ARG N N 128.029 0.3 1 779 188 189 LEU H H 7.997 0.020 1 780 188 189 LEU C C 173.619 0.3 1 781 188 189 LEU CA C 52.412 0.3 1 782 188 189 LEU CB C 40.039 0.3 1 783 188 189 LEU N N 123.520 0.3 1 784 189 190 ARG H H 8.250 0.020 1 785 189 190 ARG C C 175.627 0.3 1 786 189 190 ARG CA C 54.129 0.3 1 787 189 190 ARG CB C 30.596 0.3 1 788 189 190 ARG N N 127.663 0.3 1 789 190 191 VAL H H 8.629 0.020 1 790 190 191 VAL C C 174.579 0.3 1 791 190 191 VAL CA C 57.801 0.3 1 792 190 191 VAL CB C 34.826 0.3 1 793 190 191 VAL N N 119.104 0.3 1 794 191 192 SER H H 8.645 0.020 1 795 191 192 SER C C 175.574 0.3 1 796 191 192 SER CA C 57.991 0.3 1 797 191 192 SER CB C 62.929 0.3 1 798 191 192 SER N N 116.602 0.3 1 799 192 193 ALA H H 8.308 0.020 1 800 192 193 ALA C C 178.487 0.3 1 801 192 193 ALA CA C 55.401 0.3 1 802 192 193 ALA CB C 16.928 0.3 1 803 192 193 ALA N N 126.464 0.3 1 804 193 194 THR H H 7.941 0.020 1 805 193 194 THR C C 175.645 0.3 1 806 193 194 THR CA C 64.653 0.3 1 807 193 194 THR CB C 67.915 0.3 1 808 193 194 THR N N 108.502 0.3 1 809 194 195 PHE H H 7.631 0.020 1 810 194 195 PHE C C 178.256 0.3 1 811 194 195 PHE CA C 60.599 0.3 1 812 194 195 PHE CB C 39.812 0.3 1 813 194 195 PHE N N 124.611 0.3 1 814 195 196 TRP H H 7.746 0.020 1 815 195 196 TRP C C 173.986 0.3 1 816 195 196 TRP CA C 58.381 0.3 1 817 195 196 TRP CB C 29.161 0.3 1 818 195 196 TRP N N 119.288 0.3 1 819 196 197 HIS H H 7.546 0.020 1 820 196 197 HIS C C 174.099 0.3 1 821 196 197 HIS CA C 53.907 0.3 1 822 196 197 HIS CB C 27.650 0.3 1 823 196 197 HIS N N 111.836 0.3 1 824 197 198 ASN H H 6.844 0.020 1 825 197 198 ASN C C 174.146 0.3 1 826 197 198 ASN CA C 49.021 0.3 1 827 197 198 ASN CB C 38.135 0.3 1 828 197 198 ASN N N 118.364 0.3 1 829 199 200 ARG H H 7.590 0.020 1 830 199 200 ARG C C 176.817 0.3 1 831 199 200 ARG CA C 55.473 0.3 1 832 199 200 ARG CB C 28.529 0.3 1 833 199 200 ARG N N 115.105 0.3 1 834 200 201 ASN H H 7.629 0.020 1 835 200 201 ASN C C 171.925 0.3 1 836 200 201 ASN CA C 51.950 0.3 1 837 200 201 ASN CB C 37.745 0.3 1 838 200 201 ASN N N 117.872 0.3 1 839 201 202 HIS H H 8.179 0.020 1 840 201 202 HIS C C 172.998 0.3 1 841 201 202 HIS CA C 55.005 0.3 1 842 201 202 HIS CB C 33.866 0.3 1 843 201 202 HIS N N 122.463 0.3 1 844 202 203 PHE H H 8.433 0.020 1 845 202 203 PHE C C 173.473 0.3 1 846 202 203 PHE CA C 55.706 0.3 1 847 202 203 PHE CB C 41.136 0.3 1 848 202 203 PHE N N 124.379 0.3 1 849 203 204 ARG H H 9.148 0.020 1 850 203 204 ARG C C 173.354 0.3 1 851 203 204 ARG CA C 54.294 0.3 1 852 203 204 ARG CB C 34.237 0.3 1 853 203 204 ARG N N 121.546 0.3 1 854 204 205 CYS H H 8.820 0.020 1 855 204 205 CYS C C 171.483 0.3 1 856 204 205 CYS CA C 51.973 0.3 1 857 204 205 CYS CB C 42.322 0.3 1 858 204 205 CYS N N 127.291 0.3 1 859 205 206 GLN H H 9.203 0.020 1 860 205 206 GLN C C 173.414 0.3 1 861 205 206 GLN CA C 53.804 0.3 1 862 205 206 GLN CB C 31.937 0.3 1 863 205 206 GLN N N 127.854 0.3 1 864 206 207 VAL H H 9.081 0.020 1 865 206 207 VAL C C 174.205 0.3 1 866 206 207 VAL CA C 60.202 0.3 1 867 206 207 VAL CB C 31.344 0.3 1 868 206 207 VAL N N 127.293 0.3 1 869 207 208 GLN H H 8.791 0.020 1 870 207 208 GLN C C 173.493 0.3 1 871 207 208 GLN CA C 54.401 0.3 1 872 207 208 GLN CB C 28.896 0.3 1 873 207 208 GLN N N 128.412 0.3 1 874 208 209 PHE H H 8.742 0.020 1 875 208 209 PHE C C 172.523 0.3 1 876 208 209 PHE CA C 54.934 0.3 1 877 208 209 PHE CB C 40.724 0.3 1 878 208 209 PHE N N 128.038 0.3 1 879 209 210 HIS H H 7.556 0.020 1 880 209 210 HIS C C 173.414 0.3 1 881 209 210 HIS CA C 55.141 0.3 1 882 209 210 HIS CB C 28.065 0.3 1 883 209 210 HIS N N 127.601 0.3 1 884 210 211 GLY H H 7.620 0.020 1 885 210 211 GLY C C 174.312 0.3 1 886 210 211 GLY CA C 43.256 0.3 1 887 210 211 GLY N N 110.356 0.3 1 888 211 212 LEU H H 8.272 0.020 1 889 211 212 LEU C C 175.927 0.3 1 890 211 212 LEU CA C 54.013 0.3 1 891 211 212 LEU CB C 41.110 0.3 1 892 211 212 LEU N N 122.066 0.3 1 893 212 213 SER H H 9.247 0.020 1 894 212 213 SER C C 176.000 0.3 1 895 212 213 SER CA C 56.533 0.3 1 896 212 213 SER CB C 64.791 0.3 1 897 212 213 SER N N 116.581 0.3 1 898 214 215 GLU H H 8.341 0.020 1 899 214 215 GLU C C 176.912 0.3 1 900 214 215 GLU CA C 56.640 0.3 1 901 214 215 GLU CB C 28.677 0.3 1 902 214 215 GLU N N 115.229 0.3 1 903 215 216 ASP H H 7.189 0.020 1 904 215 216 ASP C C 175.427 0.3 1 905 215 216 ASP CA C 54.780 0.3 1 906 215 216 ASP CB C 41.507 0.3 1 907 215 216 ASP N N 120.404 0.3 1 908 216 217 LYS H H 8.478 0.020 1 909 216 217 LYS C C 175.452 0.3 1 910 216 217 LYS CA C 55.760 0.3 1 911 216 217 LYS CB C 31.668 0.3 1 912 216 217 LYS N N 123.490 0.3 1 913 217 218 TRP H H 8.217 0.020 1 914 217 218 TRP C C 173.813 0.3 1 915 217 218 TRP CA C 53.162 0.3 1 916 217 218 TRP CB C 32.289 0.3 1 917 217 218 TRP N N 123.606 0.3 1 918 220 221 GLY H H 8.590 0.020 1 919 220 221 GLY C C 173.797 0.3 1 920 220 221 GLY CA C 45.346 0.3 1 921 220 221 GLY N N 109.681 0.3 1 922 221 222 SER H H 7.648 0.020 1 923 221 222 SER C C 172.198 0.3 1 924 221 222 SER CA C 55.655 0.3 1 925 221 222 SER CB C 62.944 0.3 1 926 221 222 SER N N 115.704 0.3 1 927 223 224 LYS H H 8.377 0.020 1 928 223 224 LYS C C 176.517 0.3 1 929 223 224 LYS CA C 53.083 0.3 1 930 223 224 LYS CB C 32.658 0.3 1 931 223 224 LYS N N 127.731 0.3 1 932 225 226 VAL H H 7.537 0.020 1 933 225 226 VAL C C 175.645 0.3 1 934 225 226 VAL CA C 59.752 0.3 1 935 225 226 VAL CB C 32.086 0.3 1 936 225 226 VAL N N 117.424 0.3 1 937 226 227 THR H H 7.703 0.020 1 938 226 227 THR C C 174.614 0.3 1 939 226 227 THR CA C 62.850 0.3 1 940 226 227 THR CB C 68.437 0.3 1 941 226 227 THR N N 117.727 0.3 1 942 227 228 GLN H H 8.704 0.020 1 943 227 228 GLN C C 172.038 0.3 1 944 227 228 GLN CA C 54.215 0.3 1 945 227 228 GLN CB C 31.492 0.3 1 946 227 228 GLN N N 122.292 0.3 1 947 228 229 ASN H H 8.520 0.020 1 948 228 229 ASN C C 174.525 0.3 1 949 228 229 ASN CA C 51.240 0.3 1 950 228 229 ASN CB C 39.207 0.3 1 951 228 229 ASN N N 119.424 0.3 1 952 229 230 ILE H H 8.905 0.020 1 953 229 230 ILE C C 174.614 0.3 1 954 229 230 ILE CA C 59.922 0.3 1 955 229 230 ILE CB C 39.355 0.3 1 956 229 230 ILE N N 126.461 0.3 1 957 230 231 SER H H 8.475 0.020 1 958 230 231 SER C C 172.944 0.3 1 959 230 231 SER CA C 56.674 0.3 1 960 230 231 SER CB C 66.251 0.3 1 961 230 231 SER N N 120.413 0.3 1 962 231 232 ALA H H 8.502 0.020 1 963 231 232 ALA C C 175.112 0.3 1 964 231 232 ALA CA C 50.822 0.3 1 965 231 232 ALA CB C 22.104 0.3 1 966 231 232 ALA N N 123.650 0.3 1 967 232 233 GLU H H 8.702 0.020 1 968 232 233 GLU C C 174.490 0.3 1 969 232 233 GLU CA C 53.725 0.3 1 970 232 233 GLU CB C 33.673 0.3 1 971 232 233 GLU N N 118.477 0.3 1 972 233 234 ALA H H 8.932 0.020 1 973 233 234 ALA C C 174.779 0.3 1 974 233 234 ALA CA C 51.496 0.3 1 975 233 234 ALA CB C 21.543 0.3 1 976 233 234 ALA N N 121.861 0.3 1 977 234 235 TRP H H 8.438 0.020 1 978 234 235 TRP C C 176.204 0.3 1 979 234 235 TRP CA C 56.106 0.3 1 980 234 235 TRP CB C 30.973 0.3 1 981 234 235 TRP N N 121.417 0.3 1 982 235 236 GLY H H 8.497 0.020 1 983 235 236 GLY C C 172.008 0.3 1 984 235 236 GLY CA C 45.440 0.3 1 985 235 236 GLY N N 105.174 0.3 1 986 236 237 ARG H H 6.053 0.020 1 987 236 237 ARG C C 174.543 0.3 1 988 236 237 ARG CA C 53.976 0.3 1 989 236 237 ARG CB C 31.328 0.3 1 990 236 237 ARG N N 116.793 0.3 1 991 237 238 ALA H H 8.409 0.020 1 992 237 238 ALA C C 177.492 0.3 1 993 237 238 ALA CA C 51.821 0.3 1 994 237 238 ALA CB C 17.964 0.3 1 995 237 238 ALA N N 126.165 0.3 1 996 238 239 ASP H H 8.221 0.020 1 997 238 239 ASP C C 175.023 0.3 1 998 238 239 ASP CA C 53.519 0.3 1 999 238 239 ASP CB C 39.852 0.3 1 1000 238 239 ASP N N 120.278 0.3 1 1001 239 240 SER H H 7.613 0.020 1 1002 239 240 SER C C 178.541 0.3 1 1003 239 240 SER CA C 59.256 0.3 1 1004 239 240 SER CB C 64.023 0.3 1 1005 239 240 SER N N 121.101 0.3 1 stop_ save_