data_27441 ####################### # 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 27441 _BMRB_flat_file_name bmr27441.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" 162 "13C chemical shifts" 536 "15N chemical shifts" 162 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 27440 'a6tcr alpha' 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 beta' $A6TCR_beta 'A6TCR alpha' $A6TCR_alpha 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_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 . ############################## # Polymer residue sequence # ############################## _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_ 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 . _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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $A6TCR_beta 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_beta '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_beta 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 303 . 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_ _Software_label $TOPSPIN stop_ 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 beta' _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 1 ASN C C 174.227 0 1 2 1 1 ASN CA C 53.277 0 1 3 1 1 ASN CB C 38.664 0 1 4 2 2 ALA H H 9.432 0.007 1 5 2 2 ALA C C 178.487 0.000 1 6 2 2 ALA CA C 52.881 0.071 1 7 2 2 ALA CB C 18.843 0.036 1 8 2 2 ALA N N 127.298 0.063 1 9 3 3 GLY H H 8.663 0.002 1 10 3 3 GLY C C 173.134 0.12 1 11 3 3 GLY CA C 44.859 0.081 1 12 3 3 GLY N N 109.126 0.085 1 13 4 4 VAL H H 8.119 0.01 1 14 4 4 VAL C C 174.46 0 1 15 4 4 VAL CA C 59.84 0.19 1 16 4 4 VAL CB C 32.124 0.045 1 17 4 4 VAL N N 123.549 0.113 1 18 5 5 THR H H 8.869 0.003 1 19 5 5 THR C C 176.144 0 1 20 5 5 THR CA C 58.259 0.05 1 21 5 5 THR CB C 70.254 0.105 1 22 5 5 THR N N 122.04 0.084 1 23 6 6 GLN H H 8.608 0.004 1 24 6 6 GLN CA C 58.305 0 1 25 6 6 GLN CB C 29.271 0 1 26 6 6 GLN N N 125.553 0.022 1 27 7 7 THR H H 7.264 0 1 28 7 7 THR N N 115.411 0 1 29 11 11 GLN C C 177.802 0 1 30 12 12 VAL H H 7.451 0.003 1 31 12 12 VAL C C 175.884 0 1 32 12 12 VAL CA C 60.841 0.014 1 33 12 12 VAL CB C 29.639 0.014 1 34 12 12 VAL N N 118.79 0 1 35 13 13 LEU H H 8.442 0.002 1 36 13 13 LEU C C 174.514 0 1 37 13 13 LEU CA C 52.669 0.077 1 38 13 13 LEU CB C 45.849 0.081 1 39 13 13 LEU N N 128.487 0.007 1 40 14 14 LYS H H 8.478 0.002 1 41 14 14 LYS C C 176.624 0 1 42 14 14 LYS CA C 53.474 0.03 1 43 14 14 LYS CB C 33.752 0.078 1 44 14 14 LYS N N 122.778 0.035 1 45 15 15 THR H H 7.854 0.004 1 46 15 15 THR C C 175.966 0 1 47 15 15 THR CA C 63.662 0.003 1 48 15 15 THR CB C 68.647 0.016 1 49 15 15 THR N N 119.482 0.109 1 50 16 16 GLY H H 9.818 0.002 1 51 16 16 GLY C C 173.884 0 1 52 16 16 GLY CA C 44.044 0.015 1 53 16 16 GLY N N 115.906 0.11 1 54 17 17 GLN H H 7.953 0.001 1 55 17 17 GLN C C 174.925 0 1 56 17 17 GLN CA C 56.183 0.107 1 57 17 17 GLN CB C 30.056 0.083 1 58 17 17 GLN N N 121.609 0.06 1 59 18 18 SER H H 8.222 0.002 1 60 18 18 SER C C 174.049 0 1 61 18 18 SER CA C 56.017 0.018 1 62 18 18 SER CB C 65.51 0.045 1 63 18 18 SER N N 115.715 0.087 1 64 19 19 MET H H 8.002 0.005 1 65 19 19 MET C C 173.172 0 1 66 19 19 MET CA C 55.022 0.215 1 67 19 19 MET CB C 34.772 0.106 1 68 19 19 MET N N 119.74 0.158 1 69 20 20 THR H H 8.335 0.002 1 70 20 20 THR C C 172.871 0 1 71 20 20 THR CA C 61.618 0.023 1 72 20 20 THR CB C 69.934 0.023 1 73 20 20 THR N N 121.999 0.089 1 74 21 21 LEU H H 9.565 0.005 1 75 21 21 LEU C C 175.268 0 1 76 21 21 LEU CA C 54.342 0.186 1 77 21 21 LEU CB C 40.755 0.021 1 78 21 21 LEU N N 129.987 0.104 1 79 22 22 GLN H H 8.357 0.005 1 80 22 22 GLN C C 176.117 0 1 81 22 22 GLN CA C 54.678 0.178 1 82 22 22 GLN CB C 28.378 0.095 1 83 22 22 GLN N N 120.467 0.007 1 84 23 23 CYS H H 8.33 0.012 1 85 23 23 CYS C C 171.706 0 1 86 23 23 CYS CA C 53.895 0.248 1 87 23 23 CYS CB C 42.029 0 1 88 23 23 CYS N N 121.844 0 1 89 24 24 ALA H H 8.678 0.005 1 90 24 24 ALA C C 175.72 0 1 91 24 24 ALA CA C 49.962 0.004 1 92 24 24 ALA CB C 22.828 0.086 1 93 24 24 ALA N N 130.487 0.079 1 94 25 25 GLN H H 8.691 0.002 1 95 25 25 GLN C C 175.48 0 1 96 25 25 GLN CA C 53.639 0 1 97 25 25 GLN CB C 28.282 0 1 98 25 25 GLN N N 112.804 0.204 1 99 26 26 ASP C C 176.61 0 1 100 26 26 ASP CA C 51.596 0 1 101 26 26 ASP CB C 39.817 0 1 102 27 27 MET H H 7.311 0.015 1 103 27 27 MET C C 175.161 0.003 1 104 27 27 MET CA C 55.267 0.138 1 105 27 27 MET CB C 31.433 0.193 1 106 27 27 MET N N 118.19 0.008 1 107 28 28 ASN H H 9.126 0.004 1 108 28 28 ASN C C 175.816 0 1 109 28 28 ASN CA C 53.993 0.287 1 110 28 28 ASN CB C 36.95 0.061 1 111 28 28 ASN N N 118.581 0.022 1 112 29 29 HIS H H 8.183 0.006 1 113 29 29 HIS C C 175.822 0 1 114 29 29 HIS CA C 55.09 0 1 115 29 29 HIS CB C 30.677 0 1 116 29 29 HIS N N 119.802 0.146 1 117 31 31 TYR C C 176.199 0 1 118 31 31 TYR CA C 56.791 0 1 119 31 31 TYR CB C 43.563 0 1 120 32 32 MET H H 8.917 0.007 1 121 32 32 MET C C 174.298 0.066 1 122 32 32 MET CA C 53.367 0.038 1 123 32 32 MET CB C 31.364 0.094 1 124 32 32 MET N N 115.601 0.089 1 125 33 33 SER H H 8.759 0.002 1 126 33 33 SER N N 125.199 0 1 127 36 36 ARG C C 174.007 0 1 128 36 36 ARG CA C 58.582 0 1 129 36 36 ARG CB C 29.16 0 1 130 37 37 GLN H H 7.485 0.003 1 131 37 37 GLN C C 174.812 0.01 1 132 37 37 GLN CA C 54.516 0.067 1 133 37 37 GLN CB C 27.006 0.044 1 134 37 37 GLN N N 112.48 0.173 1 135 38 38 ASP H H 6.818 0.007 1 136 38 38 ASP C C 174.795 0 1 137 38 38 ASP CA C 49.947 0 1 138 38 38 ASP CB C 41.334 0 1 139 38 38 ASP N N 120.489 0.045 1 140 39 39 PRO C C 174.473 0 1 141 39 39 PRO CA C 62.089 0 1 142 39 39 PRO CB C 30.311 0 1 143 40 40 GLY H H 7.264 0.004 1 144 40 40 GLY C C 171.425 0 1 145 40 40 GLY CA C 44.424 0.324 1 146 40 40 GLY N N 106.711 0.113 1 147 41 41 MET H H 7.92 0.008 1 148 41 41 MET C C 176.678 0 1 149 41 41 MET CA C 54.567 0.067 1 150 41 41 MET CB C 34.546 0.174 1 151 41 41 MET N N 119.834 0.122 1 152 42 42 GLY H H 8.214 0.004 1 153 42 42 GLY C C 173.453 0 1 154 42 42 GLY CA C 45.076 0.136 1 155 42 42 GLY N N 108.356 0.084 1 156 43 43 LEU H H 7.885 0.003 1 157 43 43 LEU C C 176.466 0 1 158 43 43 LEU CA C 54.362 0 1 159 43 43 LEU CB C 42.308 0 1 160 43 43 LEU N N 119.793 0.051 1 161 51 51 GLY C C 171.528 0 1 162 51 51 GLY CA C 44.063 0 1 163 52 52 ALA H H 8.67 0.002 1 164 52 52 ALA C C 178.74 0 1 165 52 52 ALA CA C 53.541 0.41 1 166 52 52 ALA CB C 16.525 0 1 167 52 52 ALA N N 121.511 0.015 1 168 53 53 GLY H H 8.04 0.007 1 169 53 53 GLY C C 174.076 0 1 170 53 53 GLY CA C 45.186 0.218 1 171 53 53 GLY N N 108.108 0.044 1 172 54 54 ILE H H 7.949 0.001 1 173 54 54 ILE C C 174.723 0.017 1 174 54 54 ILE CA C 60.463 0.073 1 175 54 54 ILE CB C 39.605 0.075 1 176 54 54 ILE N N 122.496 0.041 1 177 55 55 THR H H 8.17 0.003 1 178 55 55 THR C C 171.994 0 1 179 55 55 THR CA C 60.203 0.023 1 180 55 55 THR CB C 71.222 0.071 1 181 55 55 THR N N 117.363 0.125 1 182 56 56 ASP H H 8.636 0.003 1 183 56 56 ASP C C 174.131 0 1 184 56 56 ASP CA C 53.034 0.014 1 185 56 56 ASP CB C 44.186 0.177 1 186 56 56 ASP N N 119.62 0 1 187 57 57 GLN H H 8.521 0.002 1 188 57 57 GLN C C 176.925 0 1 189 57 57 GLN CA C 55.726 0.08 1 190 57 57 GLN CB C 30.154 0.01 1 191 57 57 GLN N N 118.649 0.039 1 192 58 58 GLY H H 7.709 0.004 1 193 58 58 GLY C C 174.049 0 1 194 58 58 GLY CA C 43.151 0.184 1 195 58 58 GLY N N 108.92 0.024 1 196 59 59 GLU H H 7.706 0.024 1 197 59 59 GLU C C 179.425 0 1 198 59 59 GLU N N 122.562 0.232 1 199 63 63 GLY C C 176.089 0 1 200 63 63 GLY CA C 44.233 0 1 201 64 64 TYR H H 7.995 0.003 1 202 64 64 TYR C C 175.99 0.017 1 203 64 64 TYR CA C 55.5 0.069 1 204 64 64 TYR CB C 41.939 0.068 1 205 64 64 TYR N N 118.873 0.009 1 206 65 65 ASN H H 9.092 0.004 1 207 65 65 ASN C C 172.679 0 1 208 65 65 ASN CA C 51.84 0.166 1 209 65 65 ASN CB C 42.573 0.064 1 210 65 65 ASN N N 121.967 0.059 1 211 66 66 VAL H H 7.993 0.002 1 212 66 66 VAL C C 174.788 0 1 213 66 66 VAL CA C 58.7 0.087 1 214 66 66 VAL CB C 35.392 0.032 1 215 66 66 VAL N N 113.406 0.087 1 216 67 67 SER H H 6.998 0.01 1 217 67 67 SER C C 171.337 0 1 218 67 67 SER CA C 56.912 0.055 1 219 67 67 SER CB C 65.614 0.047 1 220 67 67 SER N N 112.115 0.08 1 221 68 68 ARG H H 8.987 0.004 1 222 68 68 ARG C C 175.233 0 1 223 68 68 ARG CA C 53.458 0 1 224 68 68 ARG CB C 29.405 0 1 225 68 68 ARG N N 124.558 0.003 1 226 69 69 SER C C 174.638 0 1 227 69 69 SER CA C 57.268 0 1 228 69 69 SER CB C 63.517 0 1 229 70 70 THR H H 8.266 0.003 1 230 70 70 THR C C 173.422 0.024 1 231 70 70 THR CA C 58.341 0.24 1 232 70 70 THR CB C 72.04 0.019 1 233 70 70 THR N N 111.862 0.034 1 234 71 71 THR H H 8.555 0.004 1 235 71 71 THR C C 176.213 0 1 236 71 71 THR CA C 65.091 0.127 1 237 71 71 THR CB C 68.575 0.044 1 238 71 71 THR N N 115.579 0.089 1 239 72 72 GLU H H 8.64 0.01 1 240 72 72 GLU C C 175.364 0 1 241 72 72 GLU CA C 59.891 0.045 1 242 72 72 GLU CB C 30.084 0.082 1 243 72 72 GLU N N 118.061 0.138 1 244 73 73 ASP H H 6.933 0.009 1 245 73 73 ASP C C 176.432 0 1 246 73 73 ASP CA C 53.463 0.058 1 247 73 73 ASP CB C 44.591 0.162 1 248 73 73 ASP N N 113.745 0.068 1 249 74 74 PHE H H 9.002 0.008 1 250 74 74 PHE C C 175.096 0 1 251 74 74 PHE CA C 53.65 0 1 252 74 74 PHE CB C 39.185 0 1 253 74 74 PHE N N 126.723 0.024 1 254 75 75 PRO C C 175.637 0 1 255 75 75 PRO CA C 63.24 0 1 256 75 75 PRO CB C 28.338 0 1 257 76 76 LEU H H 8.125 0.003 1 258 76 76 LEU C C 174.202 0.072 1 259 76 76 LEU CA C 52.912 0.083 1 260 76 76 LEU CB C 41.087 0.093 1 261 76 76 LEU N N 122.378 0.135 1 262 77 77 ARG H H 9.153 0.002 1 263 77 77 ARG C C 175.72 0 1 264 77 77 ARG CA C 54.155 0.044 1 265 77 77 ARG CB C 31.474 0.042 1 266 77 77 ARG N N 126.502 0.051 1 267 78 78 LEU H H 8.734 0.002 1 268 78 78 LEU C C 175.884 0 1 269 78 78 LEU CA C 55.079 0.196 1 270 78 78 LEU CB C 40.611 0.081 1 271 78 78 LEU N N 127.637 0 1 272 79 79 LEU H H 7.428 0.005 1 273 79 79 LEU C C 177.692 0 1 274 79 79 LEU CA C 56.608 0.125 1 275 79 79 LEU CB C 41.153 0.034 1 276 79 79 LEU N N 124.055 0.133 1 277 80 80 SER H H 8.322 0.002 1 278 80 80 SER C C 173.254 0 1 279 80 80 SER CA C 56.608 0.052 1 280 80 80 SER CB C 61.633 0.127 1 281 80 80 SER N N 113.908 0.03 1 282 81 81 ALA H H 8.708 0.003 1 283 81 81 ALA C C 177.528 0 1 284 81 81 ALA CA C 53.236 0.106 1 285 81 81 ALA CB C 18.834 0.046 1 286 81 81 ALA N N 127.491 0.037 1 287 82 82 ALA H H 8.359 0.003 1 288 82 82 ALA C C 176.22 0 1 289 82 82 ALA CA C 54.568 0 1 290 82 82 ALA CB C 19.241 0 1 291 82 82 ALA N N 126.391 0.129 1 292 84 84 SER C C 175.487 0 1 293 84 84 SER CA C 59.952 0 1 294 84 84 SER CB C 62.417 0 1 295 85 85 GLN H H 8.666 0.002 1 296 85 85 GLN C C 176.942 0.038 1 297 85 85 GLN CA C 55.992 0.096 1 298 85 85 GLN CB C 27.614 0.012 1 299 85 85 GLN N N 120.267 0.039 1 300 86 86 THR H H 7.819 0.005 1 301 86 86 THR C C 173.473 0 1 302 86 86 THR CA C 64.02 0.096 1 303 86 86 THR CB C 69.962 0.12 1 304 86 86 THR N N 123.528 0 1 305 87 87 SER H H 8.719 0.004 1 306 87 87 SER C C 173.809 0 1 307 87 87 SER CA C 58.299 0 1 308 87 87 SER CB C 61.359 0 1 309 87 87 SER N N 123.941 0.051 1 310 91 91 CYS C C 174.117 0 1 311 91 91 CYS CA C 54.089 0 1 312 91 91 CYS CB C 33.708 0 1 313 92 92 ALA H H 9.118 0.004 1 314 92 92 ALA C C 175.072 0.222 1 315 92 92 ALA CA C 51.98 0.137 1 316 92 92 ALA CB C 22.474 0.002 1 317 92 92 ALA N N 122.35 0 1 318 93 93 SER H H 8.528 0.002 1 319 93 93 SER CA C 59.129 0 1 320 93 93 SER CB C 63.622 0 1 321 93 93 SER N N 115.758 0.001 1 322 95 95 PRO C C 176.062 0 1 323 95 95 PRO CA C 63.862 0 1 324 95 95 PRO CB C 31.461 0 1 325 96 96 GLY H H 8.352 0.005 1 326 96 96 GLY C C 174.055 0 1 327 96 96 GLY CA C 45.186 0 1 328 96 96 GLY N N 105.331 0.065 1 329 98 98 ALA C C 178.569 0 1 330 98 98 ALA CA C 53.103 0 1 331 98 98 ALA CB C 16.556 0 1 332 99 99 GLY H H 8.751 0.004 1 333 99 99 GLY C C 178.695 0.011 1 334 99 99 GLY CA C 44.953 0.059 1 335 99 99 GLY N N 110.428 0.021 1 336 100 100 GLY H H 7.788 0.003 1 337 100 100 GLY C C 173.682 0.147 1 338 100 100 GLY CA C 44.684 0.033 1 339 100 100 GLY N N 108.055 0.041 1 340 101 101 ARG H H 8.144 0.004 1 341 101 101 ARG C C 176.343 0 1 342 101 101 ARG CA C 56.19 0 1 343 101 101 ARG CB C 29.51 0 1 344 101 101 ARG N N 121.321 0.092 1 345 105 105 TYR H H 7.761 0.006 1 346 105 105 TYR C C 175.23 0.024 1 347 105 105 TYR CA C 53.999 0.035 1 348 105 105 TYR CB C 41.138 0.098 1 349 105 105 TYR N N 114.166 0.105 1 350 106 106 PHE H H 9.62 0.002 1 351 106 106 PHE C C 174.165 0 1 352 106 106 PHE CA C 58.258 0.05 1 353 106 106 PHE CB C 41.788 0.193 1 354 106 106 PHE N N 121.654 0.044 1 355 107 107 GLY H H 9.404 0.002 1 356 107 107 GLY C C 172.48 0 1 357 107 107 GLY CA C 44.308 0 1 358 107 107 GLY N N 109.535 0 1 359 108 108 PRO C C 178.034 0 1 360 108 108 PRO CA C 63.919 0 1 361 108 108 PRO CB C 31.675 0 1 362 109 109 GLY H H 6.74 0.011 1 363 109 109 GLY C C 172.285 0.044 1 364 109 109 GLY CA C 44.492 0.004 1 365 109 109 GLY N N 105.334 0.047 1 366 110 110 THR H H 8.076 0.007 1 367 110 110 THR C C 173.377 0 1 368 110 110 THR CA C 61.608 0.37 1 369 110 110 THR CB C 72.786 0.041 1 370 110 110 THR N N 118.926 0.067 1 371 111 111 ARG H H 7.867 0.003 1 372 111 111 ARG C C 172.378 0 1 373 111 111 ARG CA C 55.499 0.041 1 374 111 111 ARG CB C 29.255 0.15 1 375 111 111 ARG N N 129.641 0.023 1 376 112 112 LEU H H 8.466 0.009 1 377 112 112 LEU C C 173.48 0 1 378 112 112 LEU N N 128.995 0 1 379 113 113 THR C C 172.104 0 1 380 113 113 THR CA C 62.91 0 1 381 113 113 THR CB C 70.362 0 1 382 114 114 VAL H H 8.53 0.004 1 383 114 114 VAL C C 176.476 0.031 1 384 114 114 VAL CA C 60.91 0.823 1 385 114 114 VAL CB C 31.981 0.163 1 386 114 114 VAL N N 129.057 0 1 387 118 118 LEU C C 176.672 0 1 388 118 118 LEU CA C 56.993 0 1 389 118 118 LEU CB C 39.396 0 1 390 119 119 LYS H H 8.929 0.006 1 391 119 119 LYS C C 175.932 0 1 392 119 119 LYS CA C 57.951 0 1 393 119 119 LYS CB C 29.621 0 1 394 119 119 LYS N N 117.766 0.038 1 395 120 120 ASN C C 174.391 0 1 396 120 120 ASN CA C 53.322 0 1 397 120 120 ASN CB C 38.234 0 1 398 121 121 VAL H H 7.732 0.005 1 399 121 121 VAL C C 175.723 0.024 1 400 121 121 VAL CA C 63.123 0.066 1 401 121 121 VAL CB C 30.637 0.013 1 402 121 121 VAL N N 119.891 0.035 1 403 122 122 PHE H H 9.659 0.003 1 404 122 122 PHE C C 171.562 0 1 405 122 122 PHE CA C 55.418 0 1 406 122 122 PHE CB C 44.475 0 1 407 122 122 PHE N N 128.573 0.063 1 408 124 124 PRO C C 176.884 0 1 409 124 124 PRO CA C 61.431 0 1 410 124 124 PRO CB C 30.585 0 1 411 125 125 GLU H H 8.684 0.002 1 412 125 125 GLU C C 176.011 0.038 1 413 125 125 GLU CA C 55.498 0.114 1 414 125 125 GLU CB C 30.022 0.095 1 415 125 125 GLU N N 121.098 0.038 1 416 126 126 VAL H H 8.38 0.003 1 417 126 126 VAL C C 173.446 0 1 418 126 126 VAL CA C 60.962 0.009 1 419 126 126 VAL CB C 34.266 0.043 1 420 126 126 VAL N N 123.828 0.06 1 421 127 127 ALA H H 8.447 0.005 1 422 127 127 ALA C C 174.405 0 1 423 127 127 ALA CA C 50.566 0.072 1 424 127 127 ALA CB C 22.529 0.049 1 425 127 127 ALA N N 130.047 0.048 1 426 128 128 VAL H H 8.411 0.001 1 427 128 128 VAL C C 172.654 0.004 1 428 128 128 VAL CA C 60.007 0.109 1 429 128 128 VAL CB C 33.871 0.054 1 430 128 128 VAL N N 120.523 0.015 1 431 129 129 PHE H H 9.52 0.004 1 432 129 129 PHE C C 174.764 0.004 1 433 129 129 PHE CA C 56.362 0.137 1 434 129 129 PHE CB C 39.869 0.136 1 435 129 129 PHE N N 127.966 0.138 1 436 130 130 GLU H H 8.352 0.004 1 437 130 130 GLU C C 173.069 0 1 438 130 130 GLU CA C 54.145 0 1 439 130 130 GLU CB C 28.728 0 1 440 130 130 GLU N N 121.934 0.174 1 441 131 131 PRO C C 176.377 0 1 442 131 131 PRO CA C 61.869 0 1 443 132 132 SER H H 9.312 0.003 1 444 132 132 SER C C 176.761 0 1 445 132 132 SER CA C 56.901 0.065 1 446 132 132 SER CB C 64.623 0.069 1 447 132 132 SER N N 117.294 0.009 1 448 133 133 GLU H H 9.265 0.005 1 449 133 133 GLU C C 178.63 0 1 450 133 133 GLU CA C 59.294 0 1 451 133 133 GLU CB C 28.309 0 1 452 133 133 GLU N N 128.938 0 1 453 134 134 ALA CA C 54.309 0 1 454 134 134 ALA CB C 18.321 0 1 455 135 135 GLU H H 7.053 0.003 1 456 135 135 GLU C C 173.377 0 1 457 135 135 GLU CA C 59.061 0.205 1 458 135 135 GLU CB C 27.222 0 1 459 135 135 GLU N N 122.794 0.001 1 460 136 136 ILE H H 7.606 0.005 1 461 136 136 ILE C C 179.815 0 1 462 136 136 ILE CA C 65.148 0.01 1 463 136 136 ILE CB C 37.584 0.014 1 464 136 136 ILE N N 125.336 0.129 1 465 137 137 SER H H 8.255 0.003 1 466 137 137 SER CA C 60.896 0 1 467 137 137 SER CB C 62.922 0 1 468 137 137 SER N N 114.395 0.018 1 469 141 141 LYS C C 175.309 0 1 470 141 141 LYS CA C 54.911 0 1 471 141 141 LYS CB C 35.571 0 1 472 142 142 ALA H H 8.241 0.004 1 473 142 142 ALA C C 174.548 0 1 474 142 142 ALA CA C 50.046 0 1 475 142 142 ALA CB C 21.016 0.118 1 476 142 142 ALA N N 119.644 0.038 1 477 143 143 THR H H 9.893 0.008 1 478 143 143 THR CA C 62.308 0 1 479 143 143 THR CB C 67.362 0.013 1 480 143 143 THR N N 123.932 0.006 1 481 144 144 LEU H H 8.903 0.005 1 482 144 144 LEU CA C 55.28 0.214 1 483 144 144 LEU CB C 43.761 0.021 1 484 144 144 LEU N N 125.077 0.093 1 485 145 145 VAL H H 7.81 0.002 1 486 145 145 VAL C C 173.505 0.956 1 487 145 145 VAL CA C 59.901 0.051 1 488 145 145 VAL CB C 34.303 0.102 1 489 145 145 VAL N N 117.875 0.176 1 490 146 146 CYS H H 9.56 0.003 1 491 146 146 CYS C C 171.957 0.01 1 492 146 146 CYS CA C 52.293 0 1 493 146 146 CYS CB C 42.937 0 1 494 146 146 CYS N N 127.592 0.063 1 495 147 147 LEU H H 9.088 0 1 496 147 147 LEU C C 174.24 0 1 497 147 147 LEU CA C 53.048 0 1 498 147 147 LEU CB C 45.935 0 1 499 147 147 LEU N N 127.469 0 1 500 148 148 ALA H H 9.052 0.004 1 501 148 148 ALA C C 176.281 0 1 502 148 148 ALA CA C 48.75 0 1 503 148 148 ALA CB C 20.002 0 1 504 148 148 ALA N N 130.701 0.128 1 505 149 149 THR H H 9.326 0.005 1 506 149 149 THR C C 175.326 0.017 1 507 149 149 THR CA C 59.918 0.089 1 508 149 149 THR CB C 71.611 0.014 1 509 149 149 THR N N 112.763 0.115 1 510 150 150 GLY H H 8.309 0.01 1 511 150 150 GLY C C 173.754 0 1 512 150 150 GLY CA C 44.834 0 1 513 150 150 GLY N N 110.305 0.163 1 514 152 152 TYR H H 9.889 0.003 1 515 152 152 TYR C C 180.849 0 1 516 152 152 TYR CA C 56.567 0 1 517 152 152 TYR CB C 43.87 0 1 518 152 152 TYR N N 120.263 0.128 1 519 156 156 VAL C C 175.391 0 1 520 156 156 VAL CA C 57.252 0 1 521 156 156 VAL CB C 36.392 0 1 522 157 157 GLU H H 8.252 0.004 1 523 157 157 GLU C C 174.983 0.003 1 524 157 157 GLU CA C 55.07 0.049 1 525 157 157 GLU CB C 32.806 0.065 1 526 157 157 GLU N N 118.81 0.073 1 527 158 158 LEU H H 9.303 0.004 1 528 158 158 LEU C C 175.774 0 1 529 158 158 LEU CA C 54.788 0.151 1 530 158 158 LEU CB C 44.24 0.068 1 531 158 158 LEU N N 132.683 0.058 1 532 159 159 SER H H 9.742 0.005 1 533 159 159 SER C C 171.693 0 1 534 159 159 SER CA C 57.007 0.014 1 535 159 159 SER CB C 66.691 0 1 536 159 159 SER N N 122.85 0.001 1 537 160 160 TRP H H 8.946 0.002 1 538 160 160 TRP C C 175.555 0 1 539 160 160 TRP CA C 56.555 0.026 1 540 160 160 TRP CB C 32.214 0.314 1 541 160 160 TRP N N 121.176 0 1 542 161 161 TRP H H 9.477 0.004 1 543 161 161 TRP C C 176.692 0 1 544 161 161 TRP CA C 55.472 0.042 1 545 161 161 TRP CB C 30.16 0.151 1 546 161 161 TRP N N 121.808 0.183 1 547 162 162 VAL H H 9.194 0.005 1 548 162 162 VAL C C 176.569 0 1 549 162 162 VAL CA C 60.216 0.01 1 550 162 162 VAL CB C 32.626 0.121 1 551 162 162 VAL N N 127.058 0.052 1 552 163 163 ASN H H 9.529 0.007 1 553 163 163 ASN C C 176.021 0 1 554 163 163 ASN CA C 54.715 0.168 1 555 163 163 ASN CB C 36.371 0.006 1 556 163 163 ASN N N 129.005 0.037 1 557 164 164 GLY H H 8.907 0.003 1 558 164 164 GLY C C 173.829 0 1 559 164 164 GLY CA C 45.347 0.052 1 560 164 164 GLY N N 102.775 0.02 1 561 165 165 LYS H H 7.765 0.003 1 562 165 165 LYS C C 174.131 0 1 563 165 165 LYS CA C 54.148 0.046 1 564 165 165 LYS CB C 34.429 0.03 1 565 165 165 LYS N N 121.384 0.022 1 566 166 166 GLU H H 7.957 0.001 1 567 166 166 GLU C C 176.873 0.059 1 568 166 166 GLU CA C 56.349 0.057 1 569 166 166 GLU CB C 27.7 0.074 1 570 166 166 GLU N N 128.345 0.042 1 571 167 167 VAL H H 8.027 0.005 1 572 167 167 VAL C C 177.021 0 1 573 167 167 VAL CA C 62.483 0.099 1 574 167 167 VAL CB C 31.819 0.249 1 575 167 167 VAL N N 123.128 0.223 1 576 168 168 HIS H H 7.969 0.006 1 577 168 168 HIS C C 177.315 0 1 578 168 168 HIS CA C 56.765 0 1 579 168 168 HIS CB C 29.127 0 1 580 168 168 HIS N N 117.295 0.109 1 581 170 170 GLY H H 8.36 0.001 1 582 170 170 GLY CA C 45.695 0 1 583 170 170 GLY N N 113.805 0 1 584 172 172 CYS C C 175.048 0 1 585 172 172 CYS CA C 54.629 0 1 586 172 172 CYS CB C 34.257 0 1 587 173 173 THR H H 8.034 0.007 1 588 173 173 THR C C 174.001 0 1 589 173 173 THR CA C 59.128 0 1 590 173 173 THR CB C 70.921 0 1 591 173 173 THR N N 116.013 0.092 1 592 177 177 PRO C C 175.624 0 1 593 177 177 PRO CA C 62.675 0 1 594 177 177 PRO CB C 32.694 0 1 595 178 178 LEU H H 9.334 0.005 1 596 178 178 LEU C C 176.874 0.024 1 597 178 178 LEU CA C 53.484 0.053 1 598 178 178 LEU CB C 43.638 0.122 1 599 178 178 LEU N N 124.222 0.151 1 600 179 179 LYS H H 8.526 0.002 1 601 179 179 LYS C C 176.339 0.017 1 602 179 179 LYS CA C 56.432 0 1 603 179 179 LYS CB C 32.399 0 1 604 179 179 LYS N N 121.521 0.031 1 605 180 180 GLU H H 8.298 0.001 1 606 180 180 GLU C C 178.076 0 1 607 180 180 GLU CA C 58.352 0.038 1 608 180 180 GLU CB C 29.458 0.052 1 609 180 180 GLU N N 122.854 0.008 1 610 181 181 GLN H H 8.411 0.003 1 611 181 181 GLN C C 171.672 0 1 612 181 181 GLN CA C 53.075 0 1 613 181 181 GLN CB C 28.851 0 1 614 181 181 GLN N N 118.304 0.079 1 615 182 182 PRO C C 176.911 0 1 616 182 182 PRO CA C 64.668 0 1 617 182 182 PRO CB C 31.215 0 1 618 183 183 ALA H H 8.268 0.002 1 619 183 183 ALA C C 177.873 0.018 1 620 183 183 ALA CA C 52.566 0.1 1 621 183 183 ALA CB C 18.252 0.107 1 622 183 183 ALA N N 119.162 0.128 1 623 184 184 LEU H H 7.986 0.006 1 624 184 184 LEU C C 178.165 0 1 625 184 184 LEU CA C 53.678 0 1 626 184 184 LEU CB C 42.117 0 1 627 184 184 LEU N N 119.755 0.125 1 628 185 185 ASN C C 174.638 0 1 629 185 185 ASN CA C 55.238 0 1 630 185 185 ASN CB C 38.103 0 1 631 186 186 ASP H H 8.176 0.006 1 632 186 186 ASP C C 173.587 0.003 1 633 186 186 ASP CA C 52.65 0.039 1 634 186 186 ASP CB C 38.398 0.022 1 635 186 186 ASP N N 118.369 0.106 1 636 187 187 SER H H 6.589 0.005 1 637 187 187 SER C C 174.641 0.017 1 638 187 187 SER CA C 57.618 0.032 1 639 187 187 SER CB C 63.639 0.017 1 640 187 187 SER N N 110.605 0 1 641 188 188 ARG H H 8.272 0.004 1 642 188 188 ARG C C 176.028 0 1 643 188 188 ARG CA C 56.02 0.261 1 644 188 188 ARG CB C 30.66 0.117 1 645 188 188 ARG N N 123.813 0.041 1 646 189 189 TYR H H 9.099 0.005 1 647 189 189 TYR C C 172.49 0.031 1 648 189 189 TYR CA C 57.896 0.072 1 649 189 189 TYR CB C 43.005 0.286 1 650 189 189 TYR N N 121.626 0.037 1 651 190 190 ALA H H 8.598 0.004 1 652 190 190 ALA C C 176.093 0.017 1 653 190 190 ALA CA C 50.204 0.105 1 654 190 190 ALA CB C 24.062 0.058 1 655 190 190 ALA N N 116.731 0.086 1 656 191 191 LEU H H 9.458 0.001 1 657 191 191 LEU C C 172.74 0 1 658 191 191 LEU CA C 55.026 0 1 659 191 191 LEU CB C 48.25 0 1 660 191 191 LEU N N 121.249 0.035 1 661 198 198 SER H H 8.527 0.004 1 662 198 198 SER CA C 58.582 0.082 1 663 198 198 SER CB C 63.442 0.066 1 664 198 198 SER N N 115.759 0 1 665 199 199 ALA H H 8.398 0.001 1 666 199 199 ALA C C 178.76 0 1 667 199 199 ALA CA C 55.295 0 1 668 199 199 ALA CB C 17.928 0 1 669 199 199 ALA N N 126.817 0.089 1 670 200 200 THR H H 7.803 0.002 1 671 200 200 THR C C 175.583 0 1 672 200 200 THR CA C 64.54 0.041 1 673 200 200 THR CB C 68.348 0.206 1 674 200 200 THR N N 107.496 0 1 675 201 201 PHE H H 7.612 0.006 1 676 201 201 PHE C C 177.726 0 1 677 201 201 PHE CA C 60.884 0 1 678 201 201 PHE CB C 42.992 0 1 679 201 201 PHE N N 124.529 0.167 1 680 206 206 ARG C C 175.939 0 1 681 206 206 ARG CA C 57.377 0 1 682 206 206 ARG CB C 29.708 0 1 683 207 207 ASN H H 7.633 0.007 1 684 207 207 ASN C C 176.024 0.024 1 685 207 207 ASN CA C 52.871 0.068 1 686 207 207 ASN CB C 38.271 0.094 1 687 207 207 ASN N N 117.643 0.09 1 688 208 208 HIS H H 8.217 0.003 1 689 208 208 HIS C C 173.172 0 1 690 208 208 HIS CA C 54.87 0.073 1 691 208 208 HIS CB C 33.663 0.1 1 692 208 208 HIS N N 122.928 0.036 1 693 209 209 PHE H H 8.542 0.005 1 694 209 209 PHE C C 173.829 0 1 695 209 209 PHE CA C 56.06 0.057 1 696 209 209 PHE CB C 41.224 0.021 1 697 209 209 PHE N N 125.163 0.066 1 698 210 210 ARG H H 9.304 0.005 1 699 210 210 ARG C C 173.61 0 1 700 210 210 ARG CA C 54.32 0.109 1 701 210 210 ARG CB C 34.228 0.137 1 702 210 210 ARG N N 122.719 0.085 1 703 211 211 CYS H H 8.782 0.004 1 704 211 211 CYS C C 171.696 0.003 1 705 211 211 CYS CA C 52.428 0.182 1 706 211 211 CYS CB C 42.109 0.075 1 707 211 211 CYS N N 127.783 0.047 1 708 212 212 GLN H H 9.255 0.002 1 709 212 212 GLN C C 173.517 0.011 1 710 212 212 GLN CA C 54.005 0.027 1 711 212 212 GLN CB C 31.738 0.048 1 712 212 212 GLN N N 127.347 0.096 1 713 213 213 VAL H H 8.937 0.004 1 714 213 213 VAL C C 174.709 0.051 1 715 213 213 VAL CA C 60.546 0.008 1 716 213 213 VAL CB C 31.822 0.032 1 717 213 213 VAL N N 125.746 0.049 1 718 214 214 GLN H H 8.718 0.008 1 719 214 214 GLN C C 172.833 0.092 1 720 214 214 GLN CA C 54.842 0.069 1 721 214 214 GLN CB C 28.79 0.013 1 722 214 214 GLN N N 128.138 0.088 1 723 215 215 PHE H H 8.928 0.008 1 724 215 215 PHE C C 173.34 0.024 1 725 215 215 PHE CA C 54.899 0.094 1 726 215 215 PHE CB C 41.693 0.124 1 727 215 215 PHE N N 129.405 0 1 728 216 216 TYR H H 7.298 0.004 1 729 216 216 TYR C C 174.22 0 1 730 216 216 TYR N N 128.815 0.12 1 731 217 217 GLY C C 173.678 0 1 732 217 217 GLY CA C 43.488 0 1 733 218 218 LEU H H 8.356 0.005 1 734 218 218 LEU C C 176.004 0.004 1 735 218 218 LEU CA C 54.472 0.22 1 736 218 218 LEU CB C 41.337 0.067 1 737 218 218 LEU N N 125.618 0.003 1 738 219 219 SER H H 9.255 0.001 1 739 219 219 SER C C 175.524 0.887 1 740 219 219 SER CA C 56.771 0 1 741 219 219 SER CB C 65.524 0 1 742 219 219 SER N N 116.222 0 1 743 221 221 ASN H H 8.083 0 1 744 221 221 ASN C C 175.72 0 1 745 221 221 ASN CA C 53.609 0.178 1 746 221 221 ASN CB C 38.37 0.268 1 747 221 221 ASN N N 114.288 0 1 748 222 222 ASP H H 7.254 0.003 1 749 222 222 ASP C C 176.11 0 1 750 222 222 ASP CA C 55.322 0.055 1 751 222 222 ASP CB C 41.816 0.136 1 752 222 222 ASP N N 121.428 1.112 1 753 223 223 GLU H H 8.61 0.003 1 754 223 223 GLU C C 175.723 0.031 1 755 223 223 GLU CA C 56.527 0.054 1 756 223 223 GLU CB C 29.652 0.028 1 757 223 223 GLU N N 123.92 0.011 1 758 224 224 TRP H H 8.642 0.006 1 759 224 224 TRP C C 175.809 0 1 760 224 224 TRP CA C 56.855 0 1 761 224 224 TRP CB C 32.583 0 1 762 224 224 TRP N N 123.087 0.006 1 763 225 225 THR C C 175.555 0 1 764 225 225 THR CA C 61.76 0 1 765 225 225 THR CB C 72.992 0 1 766 226 226 GLN H H 7.986 0.005 1 767 226 226 GLN C C 174.339 0.066 1 768 226 226 GLN CA C 58.704 0.123 1 769 226 226 GLN N N 115.385 0 1 770 227 227 ASP H H 7.633 0.005 1 771 227 227 ASP C C 176.802 0 1 772 227 227 ASP CA C 55.239 0.246 1 773 227 227 ASP CB C 39.556 0.153 1 774 227 227 ASP N N 120.902 0 1 775 228 228 ARG H H 7.678 0.002 1 776 228 228 ARG C C 175.093 0.024 1 777 228 228 ARG CA C 54.876 0.2 1 778 228 228 ARG CB C 30.553 0.06 1 779 228 228 ARG N N 117.453 0.127 1 780 229 229 ALA H H 8.491 0.002 1 781 229 229 ALA C C 177.353 0.017 1 782 229 229 ALA CA C 52.276 0.077 1 783 229 229 ALA CB C 17.923 0.128 1 784 229 229 ALA N N 125.565 0.054 1 785 230 230 LYS H H 8.324 0.002 1 786 230 230 LYS C C 177.37 0 1 787 230 230 LYS CA C 53.828 0 1 788 230 230 LYS CB C 32.43 0 1 789 230 230 LYS N N 125.13 0.085 1 790 231 231 PRO CA C 61.291 0 1 791 231 231 PRO CB C 29.654 0 1 792 232 232 VAL H H 7.633 0.003 1 793 232 232 VAL C C 176.106 0.031 1 794 232 232 VAL CA C 60.146 0.161 1 795 232 232 VAL CB C 32.669 0.049 1 796 232 232 VAL N N 117.309 0.026 1 797 233 233 THR H H 7.58 0.006 1 798 233 233 THR C C 174.312 0.038 1 799 233 233 THR CA C 63.57 0.127 1 800 233 233 THR CB C 69.452 0.088 1 801 233 233 THR N N 119.198 0.101 1 802 234 234 GLN H H 8.682 0.004 1 803 234 234 GLN C C 172.131 0 1 804 234 234 GLN CA C 54.593 0.009 1 805 234 234 GLN CB C 31.481 0.167 1 806 234 234 GLN N N 122.335 0.174 1 807 235 235 ILE H H 8.414 0.003 1 808 235 235 ILE C C 176.065 0.045 1 809 235 235 ILE CA C 60.024 0.006 1 810 235 235 ILE CB C 38.666 0.046 1 811 235 235 ILE N N 121.265 0.067 1 812 236 236 VAL H H 8.822 0.004 1 813 236 236 VAL C C 174.408 0.031 1 814 236 236 VAL CA C 60.983 0.073 1 815 236 236 VAL CB C 33.361 0.002 1 816 236 236 VAL N N 130.504 0.098 1 817 237 237 SER H H 8.548 0.002 1 818 237 237 SER C C 176.411 0 1 819 237 237 SER CA C 56.37 0.097 1 820 237 237 SER CB C 67.133 0.051 1 821 237 237 SER N N 120.653 0.048 1 822 238 238 ALA H H 8.449 0.003 1 823 238 238 ALA C C 175.052 0.017 1 824 238 238 ALA CA C 51.501 0.019 1 825 238 238 ALA CB C 22.303 0.039 1 826 238 238 ALA N N 122.84 0.04 1 827 239 239 GLU H H 8.525 0.001 1 828 239 239 GLU C C 174.052 0.031 1 829 239 239 GLU CA C 53.972 0.02 1 830 239 239 GLU CB C 33.707 0.081 1 831 239 239 GLU N N 117.653 0.035 1 832 240 240 ALA H H 9.12 0.007 1 833 240 240 ALA C C 174.86 0.017 1 834 240 240 ALA CA C 51.719 0.041 1 835 240 240 ALA CB C 22.586 0 1 836 240 240 ALA N N 122.134 0.049 1 837 241 241 TRP H H 8.561 0.002 1 838 241 241 TRP C C 175.668 0.058 1 839 241 241 TRP CA C 56.664 0.082 1 840 241 241 TRP CB C 31.882 0.176 1 841 241 241 TRP N N 122.411 0 1 842 242 242 GLY H H 8.562 0.006 1 843 242 242 GLY C C 172.327 0.051 1 844 242 242 GLY CA C 45.252 0.002 1 845 242 242 GLY N N 105.939 0.054 1 846 243 243 ARG H H 6.064 0.003 1 847 243 243 ARG C C 174.421 0.011 1 848 243 243 ARG CA C 54.642 0.058 1 849 243 243 ARG CB C 32.085 0.089 1 850 243 243 ARG N N 116.755 0.089 1 851 244 244 ALA H H 8.374 0.003 1 852 244 244 ALA C C 176.517 0.004 1 853 244 244 ALA CA C 51.736 0.007 1 854 244 244 ALA CB C 19.078 0.137 1 855 244 244 ALA N N 126.56 0.06 1 856 245 245 ASP H H 7.783 0.003 1 857 245 245 ASP C C 180.822 0 1 858 245 245 ASP CA C 55.212 0 1 859 245 245 ASP CB C 41.678 0 1 860 245 245 ASP N N 124.78 0.115 1 stop_ save_