data_27440 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Long-range effects induced by peptide-MHC binding to a human T cell receptor: Implications for the initiation of T cell signaling ; _BMRB_accession_number 27440 _BMRB_flat_file_name bmr27440.str _Entry_type original _Submission_date 2018-03-30 _Accession_date 2018-03-30 _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 He Yanan . . 2 Rangarajan Sneha . . 3 Chen Yihong . . 4 Kerzic Melissa . . 5 Ma Buyong . . 6 Gowthaman Ragul . . 7 Pierce Brian . . 8 Nussinov Ruth . . 9 Mariuzza Roy . . 10 Orban John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 117 "13C chemical shifts" 398 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-11-13 update BMRB 'update entry citation' 2018-08-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27441 'a6tcr beta' stop_ _Original_release_date 2018-04-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Peptide-MHC (pMHC) binding to a human antiviral T cell receptor induces long-range allosteric communication between pMHC- and CD3-binding sites ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30135211 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rangarajan Sneha . . 2 He Yanan . . 3 Chen Yihong . . 4 Kerzic Melissa . . 5 Ma Buyong . . 6 Gowthaman Ragul . . 7 Pierce Brian . . 8 Nussinov Ruth . . 9 Mariuzza Roy . . 10 Orban John . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 293 _Journal_issue 41 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15991 _Page_last 16005 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name A6TCR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'A6TCR alpha' $A6TCR_alpha 'A6TCR beta' $A6TCR_beta 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_A6TCR_alpha _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common A6TCR_alpha _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 206 _Mol_residue_sequence ; MQKEVEQNSGPLSVPEGAIA SLNCTYSDRGSQSFFWYRQY SGKSPELIMSIYSNGDKEDG RFTAQLNKASQYVSLLIRDS QPSDSATYLCAVTTDSWGKL QFGAGTQVVVTPDIQNPDPA VYQLRDSKSSDKSVCLFTDF DSQTNVSQSKDSDVYITDKC VLDMRSMDFKSNSAVAWSNK SDFACANAFNNSIIPEDTFF PSPESS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 MET 2 0 GLN 3 1 LYS 4 2 GLU 5 3 VAL 6 4 GLU 7 5 GLN 8 6 ASN 9 7 SER 10 8 GLY 11 9 PRO 12 10 LEU 13 11 SER 14 12 VAL 15 13 PRO 16 14 GLU 17 15 GLY 18 16 ALA 19 17 ILE 20 18 ALA 21 19 SER 22 20 LEU 23 21 ASN 24 22 CYS 25 23 THR 26 24 TYR 27 25 SER 28 26 ASP 29 27 ARG 30 28 GLY 31 29 SER 32 30 GLN 33 31 SER 34 32 PHE 35 33 PHE 36 34 TRP 37 35 TYR 38 36 ARG 39 37 GLN 40 38 TYR 41 39 SER 42 40 GLY 43 41 LYS 44 42 SER 45 43 PRO 46 44 GLU 47 45 LEU 48 46 ILE 49 47 MET 50 48 SER 51 49 ILE 52 50 TYR 53 51 SER 54 52 ASN 55 53 GLY 56 54 ASP 57 55 LYS 58 56 GLU 59 57 ASP 60 58 GLY 61 59 ARG 62 60 PHE 63 61 THR 64 62 ALA 65 63 GLN 66 64 LEU 67 65 ASN 68 66 LYS 69 67 ALA 70 68 SER 71 69 GLN 72 70 TYR 73 71 VAL 74 72 SER 75 73 LEU 76 74 LEU 77 75 ILE 78 76 ARG 79 77 ASP 80 78 SER 81 79 GLN 82 80 PRO 83 81 SER 84 82 ASP 85 83 SER 86 84 ALA 87 85 THR 88 86 TYR 89 87 LEU 90 88 CYS 91 89 ALA 92 90 VAL 93 91 THR 94 92 THR 95 93 ASP 96 94 SER 97 95 TRP 98 96 GLY 99 97 LYS 100 98 LEU 101 99 GLN 102 100 PHE 103 101 GLY 104 102 ALA 105 103 GLY 106 104 THR 107 105 GLN 108 106 VAL 109 107 VAL 110 108 VAL 111 109 THR 112 110 PRO 113 111 ASP 114 112 ILE 115 113 GLN 116 114 ASN 117 115 PRO 118 116 ASP 119 117 PRO 120 118 ALA 121 119 VAL 122 120 TYR 123 121 GLN 124 122 LEU 125 123 ARG 126 124 ASP 127 125 SER 128 126 LYS 129 127 SER 130 128 SER 131 129 ASP 132 130 LYS 133 131 SER 134 132 VAL 135 133 CYS 136 134 LEU 137 135 PHE 138 136 THR 139 137 ASP 140 138 PHE 141 139 ASP 142 140 SER 143 141 GLN 144 142 THR 145 143 ASN 146 144 VAL 147 145 SER 148 146 GLN 149 147 SER 150 148 LYS 151 149 ASP 152 150 SER 153 151 ASP 154 152 VAL 155 153 TYR 156 154 ILE 157 155 THR 158 156 ASP 159 157 LYS 160 158 CYS 161 159 VAL 162 160 LEU 163 161 ASP 164 162 MET 165 163 ARG 166 164 SER 167 165 MET 168 166 ASP 169 167 PHE 170 168 LYS 171 169 SER 172 170 ASN 173 171 SER 174 172 ALA 175 173 VAL 176 174 ALA 177 175 TRP 178 176 SER 179 177 ASN 180 178 LYS 181 179 SER 182 180 ASP 183 181 PHE 184 182 ALA 185 183 CYS 186 184 ALA 187 185 ASN 188 186 ALA 189 187 PHE 190 188 ASN 191 189 ASN 192 190 SER 193 191 ILE 194 192 ILE 195 193 PRO 196 194 GLU 197 195 ASP 198 196 THR 199 197 PHE 200 198 PHE 201 199 PRO 202 200 SER 203 201 PRO 204 202 GLU 205 203 SER 206 204 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_A6TCR_beta _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common A6TCR_beta _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 245 _Mol_residue_sequence ; NAGVTQTPKFQVLKTGQSMT LQCAQDMNHEYMSWYRQDPG MGLRLIHYSVGAGITDQGEV PNGYNVSRSTTEDFPLRLLS AAPSQTSVYFCASRPGLAGG RPEQYFGPGTRLTVTEDLKN VFPPEVAVFEPSEAEISHTQ KATLVCLATGFYPDHVELSW WVNGKEVHSGVCTDPQPLKE QPALNDSRYALSSRLRVSAT FWQDPRNHFRCQVQFYGLSE NDEWTQDRAKPVTQIVSAEA WGRAD ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 ALA 3 GLY 4 VAL 5 THR 6 GLN 7 THR 8 PRO 9 LYS 10 PHE 11 GLN 12 VAL 13 LEU 14 LYS 15 THR 16 GLY 17 GLN 18 SER 19 MET 20 THR 21 LEU 22 GLN 23 CYS 24 ALA 25 GLN 26 ASP 27 MET 28 ASN 29 HIS 30 GLU 31 TYR 32 MET 33 SER 34 TRP 35 TYR 36 ARG 37 GLN 38 ASP 39 PRO 40 GLY 41 MET 42 GLY 43 LEU 44 ARG 45 LEU 46 ILE 47 HIS 48 TYR 49 SER 50 VAL 51 GLY 52 ALA 53 GLY 54 ILE 55 THR 56 ASP 57 GLN 58 GLY 59 GLU 60 VAL 61 PRO 62 ASN 63 GLY 64 TYR 65 ASN 66 VAL 67 SER 68 ARG 69 SER 70 THR 71 THR 72 GLU 73 ASP 74 PHE 75 PRO 76 LEU 77 ARG 78 LEU 79 LEU 80 SER 81 ALA 82 ALA 83 PRO 84 SER 85 GLN 86 THR 87 SER 88 VAL 89 TYR 90 PHE 91 CYS 92 ALA 93 SER 94 ARG 95 PRO 96 GLY 97 LEU 98 ALA 99 GLY 100 GLY 101 ARG 102 PRO 103 GLU 104 GLN 105 TYR 106 PHE 107 GLY 108 PRO 109 GLY 110 THR 111 ARG 112 LEU 113 THR 114 VAL 115 THR 116 GLU 117 ASP 118 LEU 119 LYS 120 ASN 121 VAL 122 PHE 123 PRO 124 PRO 125 GLU 126 VAL 127 ALA 128 VAL 129 PHE 130 GLU 131 PRO 132 SER 133 GLU 134 ALA 135 GLU 136 ILE 137 SER 138 HIS 139 THR 140 GLN 141 LYS 142 ALA 143 THR 144 LEU 145 VAL 146 CYS 147 LEU 148 ALA 149 THR 150 GLY 151 PHE 152 TYR 153 PRO 154 ASP 155 HIS 156 VAL 157 GLU 158 LEU 159 SER 160 TRP 161 TRP 162 VAL 163 ASN 164 GLY 165 LYS 166 GLU 167 VAL 168 HIS 169 SER 170 GLY 171 VAL 172 CYS 173 THR 174 ASP 175 PRO 176 GLN 177 PRO 178 LEU 179 LYS 180 GLU 181 GLN 182 PRO 183 ALA 184 LEU 185 ASN 186 ASP 187 SER 188 ARG 189 TYR 190 ALA 191 LEU 192 SER 193 SER 194 ARG 195 LEU 196 ARG 197 VAL 198 SER 199 ALA 200 THR 201 PHE 202 TRP 203 GLN 204 ASP 205 PRO 206 ARG 207 ASN 208 HIS 209 PHE 210 ARG 211 CYS 212 GLN 213 VAL 214 GLN 215 PHE 216 TYR 217 GLY 218 LEU 219 SER 220 GLU 221 ASN 222 ASP 223 GLU 224 TRP 225 THR 226 GLN 227 ASP 228 ARG 229 ALA 230 LYS 231 PRO 232 VAL 233 THR 234 GLN 235 ILE 236 VAL 237 SER 238 ALA 239 GLU 240 ALA 241 TRP 242 GLY 243 ARG 244 ALA 245 ASP 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 _Details $A6TCR_alpha Human 9606 Eukaryota Metazoa Homo sapiens 'Homo sapiens' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $A6TCR_alpha 'recombinant technology' . Escherichia coli . pET-26b 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 $A6TCR_alpha 250 mM '[U-13C; U-15N; U-2H]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' Pefabloc 0.1 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' collection 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'with cryo probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'with cryo probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _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' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACO' 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 'A6TCR alpha' _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 3 LYS H H 8.591 0.012 1 2 1 3 LYS CA C 55.424 0.028 1 3 1 3 LYS CB C 32.413 0.026 1 4 1 3 LYS N N 124.211 0.196 1 5 2 4 GLU H H 8.634 0.011 1 6 2 4 GLU C C 176.747 0 1 7 2 4 GLU CA C 58.356 0.027 1 8 2 4 GLU CB C 29.18 0.001 1 9 2 4 GLU N N 121.962 0.273 1 10 3 5 VAL H H 7.657 0.013 1 11 3 5 VAL C C 175.021 0 1 12 3 5 VAL CA C 61.557 0.161 1 13 3 5 VAL CB C 33.739 0.012 1 14 3 5 VAL N N 119.049 0.185 1 15 4 6 GLU H H 9.107 0.01 1 16 4 6 GLU C C 174.501 0 1 17 4 6 GLU CA C 55.254 0.157 1 18 4 6 GLU CB C 31.659 0.013 1 19 4 6 GLU N N 127.517 0.139 1 20 5 7 GLN H H 8.457 0.024 1 21 5 7 GLN C C 174.802 0 1 22 5 7 GLN CA C 54.52 0 1 23 5 7 GLN CB C 33.848 0 1 24 5 7 GLN N N 122.591 0.222 1 25 6 8 ASN CA C 53.452 0 1 26 6 8 ASN CB C 39.098 0 1 27 7 9 SER H H 7.641 0.001 1 28 7 9 SER C C 176.309 0 1 29 7 9 SER CA C 60.568 0.446 1 30 7 9 SER CB C 63.498 0.144 1 31 7 9 SER N N 112.449 0 1 32 8 10 GLY H H 8.592 0.01 1 33 8 10 GLY C C 171.816 0 1 34 8 10 GLY CA C 43.507 0 1 35 8 10 GLY N N 111.302 0.147 1 36 9 11 PRO C C 176.733 0 1 37 9 11 PRO CA C 61.917 0 1 38 9 11 PRO CB C 31.345 0 1 39 10 12 LEU H H 9.25 0.01 1 40 10 12 LEU C C 175.062 0 1 41 10 12 LEU CA C 53.493 0.178 1 42 10 12 LEU CB C 39.987 0.041 1 43 10 12 LEU N N 124.905 0.039 1 44 11 13 SER H H 7.952 0.014 1 45 13 15 PRO C C 176.446 0 1 46 13 15 PRO CA C 61.826 0 1 47 13 15 PRO CB C 31.539 0 1 48 14 16 GLU H H 7.904 0.009 1 49 14 16 GLU C C 177.528 0.014 1 50 14 16 GLU CA C 57.222 0.181 1 51 14 16 GLU CB C 28.544 0.146 1 52 14 16 GLU N N 121.232 0.165 1 53 15 17 GLY H H 9.706 0.009 1 54 15 17 GLY C C 174.021 0.041 1 55 15 17 GLY CA C 44.317 0.042 1 56 15 17 GLY N N 116.159 0.159 1 57 16 18 ALA H H 8.071 0.009 1 58 16 18 ALA C C 176.514 0.041 1 59 16 18 ALA CA C 50.48 0.041 1 60 16 18 ALA CB C 19.581 0.025 1 61 16 18 ALA N N 124.629 0.188 1 62 17 19 ILE H H 7.947 0.009 1 63 17 19 ILE C C 176.706 0.014 1 64 17 19 ILE CA C 60.103 0.045 1 65 17 19 ILE CB C 38.752 0.007 1 66 17 19 ILE N N 119.695 0.214 1 67 18 20 ALA H H 8.707 0.009 1 68 18 20 ALA C C 175.404 0.028 1 69 18 20 ALA CA C 49.986 0.069 1 70 18 20 ALA CB C 19.075 0.021 1 71 18 20 ALA N N 131.627 0.146 1 72 19 21 SER H H 7.988 0.009 1 73 19 21 SER C C 172.459 0.014 1 74 19 21 SER CA C 56.319 0.093 1 75 19 21 SER CB C 63.174 0.014 1 76 19 21 SER N N 116.947 0.184 1 77 20 22 LEU H H 8.952 0.009 1 78 20 22 LEU C C 176.35 0.041 1 79 20 22 LEU CA C 53.425 0.219 1 80 20 22 LEU CB C 42.603 0.027 1 81 20 22 LEU N N 127.958 0.151 1 82 21 23 ASN H H 8.624 0.01 1 83 21 23 ASN C C 174.391 0 1 84 21 23 ASN CA C 53.056 0 1 85 21 23 ASN CB C 37.973 0 1 86 21 23 ASN N N 122.805 0.138 1 87 27 29 ARG C C 177.185 0 1 88 27 29 ARG CA C 58.369 0 1 89 27 29 ARG CB C 29.236 0 1 90 28 30 GLY H H 9.109 0.01 1 91 28 30 GLY C C 174.542 0.041 1 92 28 30 GLY CA C 44.7 0.097 1 93 28 30 GLY N N 108.986 0.187 1 94 29 31 SER H H 7.591 0.021 1 95 29 31 SER C C 174.487 0 1 96 29 31 SER CA C 62.009 0 1 97 29 31 SER CB C 63.478 0.001 1 98 29 31 SER N N 118.292 0.074 1 99 30 32 GLN H H 9.595 0.009 1 100 30 32 GLN C C 175.117 0 1 101 30 32 GLN CA C 52.054 0 1 102 30 32 GLN CB C 30.008 0 1 103 30 32 GLN N N 122.919 0.151 1 104 32 34 PHE C C 172.994 0 1 105 32 34 PHE CA C 56.027 0 1 106 32 34 PHE CB C 40.139 0 1 107 33 35 PHE H H 8.812 0.003 1 108 33 35 PHE C C 174.117 0 1 109 33 35 PHE CA C 55.438 0.26 1 110 33 35 PHE CB C 42.973 0.342 1 111 33 35 PHE N N 118.196 0.006 1 112 34 36 TRP H H 8.592 0.01 1 113 34 36 TRP C C 174.994 0 1 114 34 36 TRP CA C 55.168 0.018 1 115 34 36 TRP CB C 31.879 0.014 1 116 34 36 TRP N N 116.796 0.114 1 117 35 37 TYR H H 9.696 0.008 1 118 35 37 TYR C C 174.487 0.014 1 119 35 37 TYR CA C 55.745 0.184 1 120 35 37 TYR CB C 41.598 0.101 1 121 35 37 TYR N N 122.075 0.212 1 122 36 38 ARG H H 9.473 0.009 1 123 36 38 ARG C C 174.172 0 1 124 36 38 ARG CA C 53.808 0 1 125 36 38 ARG CB C 33.37 0 1 126 36 38 ARG N N 123.734 0.127 1 127 37 39 GLN C C 175.596 0 1 128 37 39 GLN CA C 53.482 0 1 129 37 39 GLN CB C 30.77 0 1 130 38 40 TYR H H 9.184 0.01 1 131 38 40 TYR C C 175.884 0.014 1 132 38 40 TYR CA C 58.296 0.005 1 133 38 40 TYR CB C 37.825 0.038 1 134 38 40 TYR N N 132.206 0.143 1 135 39 41 SER H H 8.655 0.01 1 136 39 41 SER C C 176.637 0 1 137 39 41 SER CA C 60.031 0.004 1 138 39 41 SER CB C 62.167 0.059 1 139 39 41 SER N N 116.21 0.161 1 140 40 42 GLY H H 8.989 0.015 1 141 40 42 GLY C C 174.337 0.027 1 142 40 42 GLY CA C 45.466 0.019 1 143 40 42 GLY N N 115.192 0.238 1 144 41 43 LYS H H 8.095 0.011 1 145 41 43 LYS C C 175.815 0.11 1 146 41 43 LYS CA C 53.301 0.013 1 147 41 43 LYS CB C 33.229 0.133 1 148 41 43 LYS N N 120.241 0.131 1 149 42 44 SER H H 7.979 0.007 1 150 42 44 SER C C 172.583 0 1 151 42 44 SER CA C 55.393 0 1 152 42 44 SER CB C 63.325 0 1 153 42 44 SER N N 114.126 0.15 1 154 43 45 PRO CA C 63.394 0 1 155 43 45 PRO CB C 31.071 0 1 156 44 46 GLU H H 8.443 0.013 1 157 44 46 GLU CA C 56.456 0 1 158 44 46 GLU CB C 28.663 0 1 159 44 46 GLU N N 125.988 0.169 1 160 45 47 LEU C C 173.583 0 1 161 45 47 LEU CA C 53.159 0 1 162 45 47 LEU CB C 46.589 0 1 163 46 48 ILE H H 8.915 0.008 1 164 46 48 ILE C C 175.09 0 1 165 46 48 ILE CB C 37.816 0 1 166 46 48 ILE N N 130.292 0.033 1 167 52 54 ASN C C 175.35 0 1 168 52 54 ASN CA C 54.451 0 1 169 52 54 ASN CB C 39.342 0 1 170 53 55 GLY H H 8.525 0.008 1 171 53 55 GLY C C 171.734 0 1 172 53 55 GLY CA C 43.611 0.036 1 173 53 55 GLY N N 111.651 0.151 1 174 54 56 ASP H H 8.151 0.009 1 175 54 56 ASP C C 176.514 0.014 1 176 54 56 ASP CA C 52.772 0.162 1 177 54 56 ASP CB C 42.46 0.158 1 178 54 56 ASP N N 119.677 0.134 1 179 55 57 LYS H H 8.99 0.009 1 180 55 57 LYS C C 173.597 0 1 181 55 57 LYS CA C 55.808 0.027 1 182 55 57 LYS CB C 35.317 0.026 1 183 55 57 LYS N N 122.956 0.143 1 184 56 58 GLU H H 8.715 0.01 1 185 56 58 GLU C C 176.103 0.014 1 186 56 58 GLU CA C 54.698 0.198 1 187 56 58 GLU CB C 32.12 0.09 1 188 56 58 GLU N N 126.569 0.212 1 189 57 59 ASP H H 8.965 0.009 1 190 57 59 ASP C C 175.993 0.124 1 191 57 59 ASP CA C 53.793 0.068 1 192 57 59 ASP CB C 42.206 0.04 1 193 57 59 ASP N N 124.918 0.199 1 194 58 60 GLY H H 8.879 0.008 1 195 58 60 GLY C C 176.048 0.014 1 196 58 60 GLY CA C 46.554 0.066 1 197 58 60 GLY N N 116.063 0.173 1 198 59 61 ARG H H 8.648 0.013 1 199 59 61 ARG C C 174.391 0 1 200 59 61 ARG CA C 56.742 0.195 1 201 59 61 ARG CB C 27.987 0.178 1 202 59 61 ARG N N 127.363 0.15 1 203 60 62 PHE H H 7.938 0.009 1 204 60 62 PHE C C 176.267 0.014 1 205 60 62 PHE CA C 55.323 0.016 1 206 60 62 PHE CB C 40.099 0.099 1 207 60 62 PHE N N 118.536 0.185 1 208 61 63 THR H H 8.883 0.008 1 209 61 63 THR C C 173.309 0.014 1 210 61 63 THR CA C 61.599 0.12 1 211 61 63 THR CB C 71.201 0.03 1 212 61 63 THR N N 118.74 0.121 1 213 62 64 ALA H H 9.354 0.01 1 214 62 64 ALA C C 175.158 0 1 215 62 64 ALA CA C 49.048 0.176 1 216 62 64 ALA CB C 20.728 0.041 1 217 62 64 ALA N N 129.65 0.162 1 218 63 65 GLN H H 8.104 0.01 1 219 63 65 GLN C C 173.761 0.055 1 220 63 65 GLN CA C 53.865 0.139 1 221 63 65 GLN CB C 31.785 0.026 1 222 63 65 GLN N N 118.727 0.137 1 223 64 66 LEU H H 8.694 0.009 1 224 64 66 LEU C C 175.185 0.028 1 225 64 66 LEU CA C 53.218 0.199 1 226 64 66 LEU CB C 44.142 0.02 1 227 64 66 LEU N N 125.605 0.181 1 228 65 67 ASN H H 8.376 0.011 1 229 65 67 ASN C C 174.747 0 1 230 65 67 ASN CA C 51.123 0 1 231 65 67 ASN CB C 38.126 0 1 232 65 67 ASN N N 126.199 0.191 1 233 66 68 LYS C C 179.076 0 1 234 66 68 LYS CA C 55.644 0 1 235 66 68 LYS CB C 31.334 0 1 236 67 69 ALA H H 8.156 0.011 1 237 67 69 ALA C C 179.856 0.014 1 238 67 69 ALA CA C 54.42 0.045 1 239 67 69 ALA CB C 17.246 0.01 1 240 67 69 ALA N N 122.1 0.157 1 241 68 70 SER H H 7.246 0.011 1 242 68 70 SER C C 172.117 0 1 243 68 70 SER CA C 57.665 0 1 244 68 70 SER CB C 63.509 0 1 245 68 70 SER N N 112.168 0.202 1 246 70 72 TYR C C 172.802 0 1 247 70 72 TYR CA C 56.034 0 1 248 70 72 TYR CB C 41.69 0 1 249 71 73 VAL H H 9.244 0.009 1 250 71 73 VAL C C 173.98 0 1 251 71 73 VAL CA C 58.507 0.159 1 252 71 73 VAL CB C 34.011 0.026 1 253 71 73 VAL N N 122.407 0.149 1 254 72 74 SER H H 9.507 0.007 1 255 72 74 SER C C 173.857 0.041 1 256 72 74 SER CA C 56.221 0.072 1 257 72 74 SER CB C 66.107 0.19 1 258 72 74 SER N N 122.006 0.154 1 259 73 75 LEU H H 8.159 0.011 1 260 73 75 LEU C C 172.857 0 1 261 73 75 LEU CA C 53.73 0.064 1 262 73 75 LEU CB C 41.929 0.011 1 263 73 75 LEU N N 124.236 0.241 1 264 74 76 LEU H H 9.111 0.008 1 265 74 76 LEU C C 176.583 0 1 266 74 76 LEU CA C 52.783 0 1 267 74 76 LEU CB C 42.505 0 1 268 74 76 LEU N N 126.745 0.168 1 269 83 85 SER C C 172.994 0 1 270 83 85 SER CA C 60.52 0 1 271 83 85 SER CB C 62.438 0 1 272 84 86 ALA H H 8.533 0.008 1 273 84 86 ALA C C 175.528 0.014 1 274 84 86 ALA CA C 51.279 0.075 1 275 84 86 ALA CB C 19.186 0.048 1 276 84 86 ALA N N 128.479 0.219 1 277 85 87 THR H H 7.885 0.012 1 278 85 87 THR C C 173.172 0.068 1 279 85 87 THR CA C 62.877 0.018 1 280 85 87 THR CB C 68.775 0.023 1 281 85 87 THR N N 115.813 0.18 1 282 86 88 TYR H H 8.834 0.009 1 283 86 88 TYR C C 176.309 0 1 284 86 88 TYR CA C 56.653 0.223 1 285 86 88 TYR CB C 39.864 0.083 1 286 86 88 TYR N N 126.534 0.147 1 287 87 89 LEU H H 9.834 0.01 1 288 87 89 LEU C C 173.761 0.027 1 289 87 89 LEU CA C 54.48 0.014 1 290 87 89 LEU CB C 43.645 0 1 291 87 89 LEU N N 127.136 0.219 1 292 88 90 CYS H H 7.793 0.016 1 293 88 90 CYS C C 171.692 0.069 1 294 88 90 CYS CA C 52.316 0.122 1 295 88 90 CYS CB C 42.357 0.001 1 296 88 90 CYS N N 122.698 0.371 1 297 89 91 ALA H H 8.673 0.009 1 298 89 91 ALA C C 174.911 0.001 1 299 89 91 ALA CA C 49.713 0.006 1 300 89 91 ALA CB C 21.356 0.045 1 301 89 91 ALA N N 127.547 0.148 1 302 90 92 VAL H H 8.225 0.01 1 303 90 92 VAL C C 174.994 0 1 304 90 92 VAL CA C 58.633 0 1 305 90 92 VAL CB C 34.493 0 1 306 90 92 VAL N N 115.44 0.187 1 307 92 94 THR C C 176.117 0 1 308 92 94 THR CA C 62.273 0 1 309 92 94 THR CB C 69.78 0 1 310 93 95 ASP H H 8.091 0.013 1 311 93 95 ASP C C 177.487 0.027 1 312 93 95 ASP CA C 54.267 0.172 1 313 93 95 ASP CB C 41.261 0.027 1 314 93 95 ASP N N 123.239 0.153 1 315 94 96 SER H H 9.047 0.011 1 316 94 96 SER N N 121.308 0.264 1 317 95 97 TRP C C 176.377 0 1 318 96 98 GLY H H 8.356 0.01 1 319 96 98 GLY CA C 43.972 0 1 320 96 98 GLY N N 113.321 0.152 1 321 97 99 LYS CA C 54.09 0 1 322 97 99 LYS CB C 32.162 0 1 323 98 100 LEU H H 8.804 0.011 1 324 98 100 LEU CA C 56.385 0 1 325 98 100 LEU CB C 40.487 0 1 326 98 100 LEU N N 130.09 0.101 1 327 99 101 GLN H H 8.512 0.006 1 328 99 101 GLN C C 174.5 0.028 1 329 99 101 GLN CA C 54.548 0.219 1 330 99 101 GLN CB C 29.712 0.006 1 331 99 101 GLN N N 125.005 0.133 1 332 100 102 PHE H H 9.064 0.013 1 333 100 102 PHE C C 178.843 0.041 1 334 100 102 PHE CA C 57.526 0.086 1 335 100 102 PHE CB C 41.72 0.021 1 336 100 102 PHE N N 122.487 0.181 1 337 101 103 GLY H H 9.014 0.01 1 338 101 103 GLY C C 173.159 0.027 1 339 101 103 GLY CA C 43.667 0.03 1 340 101 103 GLY N N 109.088 0.142 1 341 102 104 ALA H H 8.56 0.009 1 342 102 104 ALA C C 178.582 0.055 1 343 102 104 ALA CA C 53.034 0.171 1 344 102 104 ALA CB C 18.035 0.089 1 345 102 104 ALA N N 117.827 0.151 1 346 103 105 GLY H H 7.172 0.013 1 347 103 105 GLY C C 172.364 0.055 1 348 103 105 GLY CA C 43.888 0.078 1 349 103 105 GLY N N 103.946 0.158 1 350 104 106 THR H H 8.355 0.015 1 351 104 106 THR C C 175.329 0.048 1 352 104 106 THR CA C 61.862 0.028 1 353 104 106 THR CB C 71.452 0.081 1 354 104 106 THR N N 119.061 0.126 1 355 105 107 GLN H H 8.812 0.008 1 356 105 107 GLN C C 173.987 0.021 1 357 105 107 GLN CA C 56.438 0.164 1 358 105 107 GLN CB C 27.951 0.068 1 359 105 107 GLN N N 129.89 0.152 1 360 106 108 VAL H H 9.198 0.009 1 361 106 108 VAL C C 175.418 0.041 1 362 106 108 VAL CA C 61.32 0.008 1 363 106 108 VAL CB C 33.659 0.068 1 364 106 108 VAL N N 129.398 0.127 1 365 107 109 VAL H H 9.193 0.009 1 366 107 109 VAL C C 173.734 0 1 367 107 109 VAL CA C 61.294 0.114 1 368 107 109 VAL CB C 33.169 0.028 1 369 107 109 VAL N N 130.845 0.204 1 370 108 110 VAL H H 8.494 0.01 1 371 108 110 VAL C C 177.473 0.014 1 372 108 110 VAL CA C 59.523 0.016 1 373 108 110 VAL CB C 30.346 0.162 1 374 108 110 VAL N N 129.038 0.178 1 375 109 111 THR H H 8.811 0.009 1 376 109 111 THR C C 172.912 0 1 377 109 111 THR CA C 57.944 0 1 378 109 111 THR CB C 68.489 0 1 379 109 111 THR N N 122.53 0.221 1 380 112 114 ILE C C 175.364 0 1 381 112 114 ILE CA C 60.301 0 1 382 112 114 ILE CB C 38.089 0 1 383 113 115 GLN H H 8.458 0.009 1 384 113 115 GLN C C 174.774 0.014 1 385 113 115 GLN CA C 55.169 0.063 1 386 113 115 GLN CB C 30.351 0.104 1 387 113 115 GLN N N 124 0.131 1 388 114 116 ASN H H 8.218 0.009 1 389 114 116 ASN C C 175.939 0 1 390 114 116 ASN CA C 54.986 0 1 391 114 116 ASN CB C 38.916 0 1 392 114 116 ASN N N 118.933 0.206 1 393 115 117 PRO C C 175.344 0 1 394 115 117 PRO CA C 63.753 0 1 395 115 117 PRO CB C 31.622 0 1 396 116 118 ASP H H 8.906 0.011 1 397 116 118 ASP CA C 55.123 0 1 398 116 118 ASP CB C 40.876 0 1 399 116 118 ASP N N 122.066 0.524 1 400 119 121 VAL C C 175.103 0 1 401 119 121 VAL CA C 54.765 0 1 402 119 121 VAL CB C 29.686 0 1 403 120 122 TYR H H 8.877 0.009 1 404 120 122 TYR C C 176.363 0 1 405 120 122 TYR CA C 55.252 0.091 1 406 120 122 TYR CB C 43.547 0.016 1 407 120 122 TYR N N 131.058 0.169 1 408 121 123 GLN H H 8.889 0.008 1 409 121 123 GLN C C 176.199 0 1 410 121 123 GLN CA C 54.978 0.184 1 411 121 123 GLN CB C 31.303 0.069 1 412 121 123 GLN N N 120.644 0.198 1 413 122 124 LEU H H 8.068 0.009 1 414 122 124 LEU CA C 52.739 0 1 415 122 124 LEU CB C 41.519 0 1 416 122 124 LEU N N 123.191 0.152 1 417 125 127 SER C C 173.747 0 1 418 125 127 SER CA C 57.687 0 1 419 125 127 SER CB C 64.082 0 1 420 126 128 LYS H H 8.213 0.013 1 421 126 128 LYS C C 176.226 0.069 1 422 126 128 LYS CA C 55.37 0.027 1 423 126 128 LYS CB C 28.878 0.054 1 424 126 128 LYS N N 120.989 0.16 1 425 127 129 SER H H 8.591 0.01 1 426 127 129 SER C C 176.185 0 1 427 127 129 SER CA C 57.955 0.175 1 428 127 129 SER CB C 63.546 0.067 1 429 127 129 SER N N 115.411 0.306 1 430 128 130 SER H H 7.955 0.028 1 431 128 130 SER C C 174.172 0 1 432 128 130 SER CA C 61.589 0 1 433 128 130 SER CB C 63.379 0 1 434 128 130 SER N N 127.592 0.14 1 435 129 131 ASP H H 8.488 0.01 1 436 129 131 ASP C C 176.038 0.003 1 437 129 131 ASP CA C 54.227 0.186 1 438 129 131 ASP CB C 40.096 0.005 1 439 129 131 ASP N N 120.253 0.252 1 440 130 132 LYS H H 8.115 0.011 1 441 130 132 LYS C C 175.966 0.041 1 442 130 132 LYS CA C 56.206 0.095 1 443 130 132 LYS CB C 33.302 0.015 1 444 130 132 LYS N N 121.099 0.176 1 445 131 133 SER H H 8.429 0.021 1 446 131 133 SER C C 173.405 0 1 447 131 133 SER CA C 57.944 0 1 448 131 133 SER CB C 66.328 0 1 449 131 133 SER N N 116.618 0.129 1 450 132 134 VAL C C 176.131 0 1 451 132 134 VAL CA C 62.019 0 1 452 132 134 VAL CB C 33.431 0 1 453 133 135 CYS H H 9.239 0.01 1 454 133 135 CYS C C 174.953 0 1 455 133 135 CYS CA C 53.647 0.166 1 456 133 135 CYS CB C 42.617 0.179 1 457 133 135 CYS N N 127.558 0.201 1 458 134 136 LEU H H 8.844 0.01 1 459 134 136 LEU C C 174.007 0 1 460 134 136 LEU CA C 53.055 0.123 1 461 134 136 LEU CB C 42.672 0.15 1 462 134 136 LEU N N 118.777 0.126 1 463 135 137 PHE H H 8.927 0.014 1 464 135 137 PHE C C 172.268 0.041 1 465 135 137 PHE CA C 53.513 0.115 1 466 135 137 PHE CB C 42.436 0.112 1 467 135 137 PHE N N 124.891 0.133 1 468 136 138 THR H H 8.96 0.008 1 469 136 138 THR C C 172.514 0.014 1 470 136 138 THR CA C 60.169 0.18 1 471 136 138 THR CB C 70.839 0.046 1 472 136 138 THR N N 118.76 0.12 1 473 137 139 ASP H H 7.348 0.011 1 474 137 139 ASP C C 175.103 0 1 475 137 139 ASP CA C 54.479 0 1 476 137 139 ASP CB C 40.125 0 1 477 137 139 ASP N N 118.643 0.161 1 478 138 140 PHE C C 172.651 0 1 479 141 143 GLN H H 8.329 0.012 1 480 141 143 GLN C C 175.904 0.007 1 481 141 143 GLN CA C 55.752 0.026 1 482 141 143 GLN CB C 27.644 0.136 1 483 141 143 GLN N N 119.129 0.222 1 484 142 144 THR H H 7.421 0.008 1 485 142 144 THR C C 173.001 0.007 1 486 142 144 THR CA C 63.492 0.397 1 487 142 144 THR CB C 69.437 0.096 1 488 142 144 THR N N 119.001 0.192 1 489 143 145 ASN H H 8.898 0.011 1 490 143 145 ASN C C 175.802 0 1 491 143 145 ASN CA C 51.452 0 1 492 143 145 ASN CB C 40.11 0 1 493 143 145 ASN N N 127.064 0.12 1 494 144 146 VAL H H 8.579 0.026 1 495 144 146 VAL C C 176.651 0 1 496 144 146 VAL CA C 62.056 0.053 1 497 144 146 VAL CB C 31.233 0.302 1 498 144 146 VAL N N 124.012 0.109 1 499 145 147 SER H H 8.465 0.011 1 500 145 147 SER C C 173.336 0 1 501 145 147 SER CA C 56.365 0.047 1 502 145 147 SER CB C 63.067 0.141 1 503 145 147 SER N N 119.16 0.022 1 504 146 148 GLN H H 8.914 0.009 1 505 146 148 GLN CA C 57.534 0 1 506 146 148 GLN CB C 34.631 0 1 507 146 148 GLN N N 128.496 0.041 1 508 150 152 SER C C 173.98 0 1 509 150 152 SER CA C 59.612 0 1 510 150 152 SER CB C 62.578 0 1 511 151 153 ASP H H 8.378 0.009 1 512 151 153 ASP C C 174.761 0.014 1 513 151 153 ASP CA C 54.091 0.229 1 514 151 153 ASP CB C 40.559 0.174 1 515 151 153 ASP N N 117.692 0.186 1 516 152 154 VAL H H 7.275 0.011 1 517 152 154 VAL C C 173.007 0.014 1 518 152 154 VAL CA C 61.582 0.051 1 519 152 154 VAL CB C 32.858 0.051 1 520 152 154 VAL N N 123.081 0.202 1 521 153 155 TYR H H 8.036 0.011 1 522 153 155 TYR C C 173.213 0 1 523 153 155 TYR CA C 56.302 0.143 1 524 153 155 TYR CB C 36.632 0.081 1 525 153 155 TYR N N 129.211 0.198 1 526 154 156 ILE H H 7.529 0.035 1 527 154 156 ILE C C 180.253 0 1 528 154 156 ILE CA C 60.02 0.001 1 529 154 156 ILE CB C 40.609 0.187 1 530 154 156 ILE N N 119.847 0.278 1 531 155 157 THR H H 9.143 0.038 1 532 155 157 THR CA C 61.533 0 1 533 155 157 THR CB C 72.208 0 1 534 155 157 THR N N 119.523 0.147 1 535 159 161 VAL C C 174.295 0 1 536 159 161 VAL CA C 59.808 0 1 537 159 161 VAL CB C 34.689 0 1 538 160 162 LEU H H 9.48 0.012 1 539 160 162 LEU C C 172.651 0 1 540 160 162 LEU CA C 52.471 0.241 1 541 160 162 LEU CB C 40.234 0.205 1 542 160 162 LEU N N 120.287 0.219 1 543 161 163 ASP H H 9.402 0.013 1 544 161 163 ASP CA C 53.657 0.095 1 545 161 163 ASP CB C 41.262 0.082 1 546 161 163 ASP N N 122.258 0.234 1 547 162 164 MET H H 8.39 0.008 1 548 162 164 MET C C 175.925 0 1 549 162 164 MET CA C 52.932 0 1 550 162 164 MET CB C 38.468 0 1 551 162 164 MET N N 114.877 0 1 552 163 165 ARG H H 8.319 0.01 1 553 163 165 ARG C C 178.144 0 1 554 163 165 ARG CA C 56.383 0.082 1 555 163 165 ARG CB C 32.288 0.014 1 556 163 165 ARG N N 121.61 0.085 1 557 164 166 SER H H 8.061 0.009 1 558 164 166 SER CA C 57.944 0 1 559 164 166 SER CB C 62.749 0 1 560 164 166 SER N N 114.642 0.137 1 561 167 169 PHE CA C 55.253 0 1 562 167 169 PHE CB C 41.673 0 1 563 168 170 LYS H H 9.056 0.011 1 564 168 170 LYS CA C 55.224 0 1 565 168 170 LYS CB C 29.515 0 1 566 168 170 LYS N N 123.635 0.055 1 567 171 173 SER H H 8.234 0 1 568 171 173 SER C C 172.282 0 1 569 171 173 SER CA C 57.973 0 1 570 171 173 SER CB C 63.945 0 1 571 172 174 ALA H H 7.601 0.011 1 572 172 174 ALA C C 173.021 0 1 573 172 174 ALA CA C 56.684 0 1 574 172 174 ALA CB C 23.974 0 1 575 172 174 ALA N N 118.407 0.133 1 576 177 179 ASN CA C 51.096 0 1 577 177 179 ASN CB C 38.006 0 1 578 178 180 LYS H H 9.007 0.002 1 579 178 180 LYS CA C 58.971 0 1 580 178 180 LYS CB C 31.057 0 1 581 178 180 LYS N N 124.253 0.043 1 582 179 181 SER CA C 60.497 0 1 583 179 181 SER CB C 62.712 0 1 584 180 182 ASP H H 8.331 0.01 1 585 180 182 ASP C C 175.459 0 1 586 180 182 ASP CA C 52.77 0.061 1 587 180 182 ASP CB C 39.005 0.064 1 588 180 182 ASP N N 119.082 0.15 1 589 181 183 PHE H H 7.292 0.027 1 590 181 183 PHE C C 173.761 0 1 591 181 183 PHE CA C 57.897 0.143 1 592 181 183 PHE CB C 39.219 0.151 1 593 181 183 PHE N N 121.879 0.22 1 594 182 184 ALA H H 7.573 0.021 1 595 182 184 ALA C C 176.966 0 1 596 182 184 ALA CA C 49.76 0 1 597 182 184 ALA CB C 20.056 0 1 598 182 184 ALA N N 130.803 0.262 1 599 189 191 ASN CA C 53.532 0 1 600 189 191 ASN CB C 38.385 0 1 601 190 192 SER H H 8.102 0.015 1 602 190 192 SER CA C 58.849 0 1 603 190 192 SER CB C 64.054 0 1 604 190 192 SER N N 116.511 0.439 1 605 191 193 ILE C C 175.802 0 1 606 191 193 ILE CA C 60.465 0 1 607 191 193 ILE CB C 37.974 0 1 608 192 194 ILE H H 8.168 0.014 1 609 192 194 ILE C C 174.459 0 1 610 192 194 ILE CA C 58.036 0 1 611 192 194 ILE CB C 37.48 0 1 612 192 194 ILE N N 127.368 0.224 1 613 201 203 PRO C C 177.24 0 1 614 201 203 PRO CA C 63.232 0 1 615 201 203 PRO CB C 31.345 0 1 616 202 204 GLU H H 8.436 0.009 1 617 202 204 GLU C C 176.583 0.028 1 618 202 204 GLU CA C 56.54 0.115 1 619 202 204 GLU CB C 29.19 0.148 1 620 202 204 GLU N N 120.935 0.244 1 621 203 205 SER H H 8.242 0.01 1 622 203 205 SER C C 173.72 0.014 1 623 203 205 SER CA C 57.945 0.082 1 624 203 205 SER CB C 63.835 0 1 625 203 205 SER N N 117.444 0.135 1 626 204 206 SER H H 7.967 0.01 1 627 204 206 SER C C 178.856 0 1 628 204 206 SER CA C 60.246 0 1 629 204 206 SER CB C 63.986 0.424 1 630 204 206 SER N N 123.805 0.13 1 stop_ save_