data_26569 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shift assignments for TCR_3c8m_t55a ; _BMRB_accession_number 26569 _BMRB_flat_file_name bmr26569.str _Entry_type original _Submission_date 2015-05-01 _Accession_date 2015-05-01 _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 Kerzic Melissa . . 4 Luo Ming . . 5 Chen Yihong . . 6 Vignali 'Dario A.' . . 7 Mariuzza 'Roy A' . . 8 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" 200 "13C chemical shifts" 624 "15N chemical shifts" 200 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-06 original BMRB . stop_ _Original_release_date 2016-01-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Identification of the Docking Site for CD3 on the T Cell Receptor Beta Chain by Solution NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26109064 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He Yanan . . 2 Rangarajan Sneha . . 3 Kerzic Melissa . . 4 Luo Ming . . 5 Chen Yihong . . 6 Vignali 'Dario A.' . . 7 Mariuzza 'Roy A' . . 8 Orban John . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 290 _Journal_issue 32 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 19796 _Page_last 19805 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TCR 3c8m t55a, TCR alpha' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TCR 3c8m t55a, TCR alpha' $TCR_beta3c8m_t55a 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_TCR_beta3c8m_t55a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TCR_beta_alpha _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 244 _Mol_residue_sequence ; VVSQHPSWVIAKSGTSVKIE CRSLDFQATTMFWYRQFPKQ SLMLMATSNEGSKAAYEQGV EKDKFLINHASLTLSTLTVT SAHPEDSSFYICSARGGSYN SPLHFGNGTRLTVTEDLKNV FPPEVAVFEPSEAEISHTQK ATLVCLATGFYPDHVELSWW VNGKEVHSGVCTDPQPLKEQ PALNDSRYALSSRLRVSATF WQNPRNHFRCQVQFYGLSEN DEWTQDRAKPVTQIVSAEAW GRAD ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 VAL 3 SER 4 GLN 5 HIS 6 PRO 7 SER 8 TRP 9 VAL 10 ILE 11 ALA 12 LYS 13 SER 14 GLY 15 THR 16 SER 17 VAL 18 LYS 19 ILE 20 GLU 21 CYS 22 ARG 23 SER 24 LEU 25 ASP 26 PHE 27 GLN 28 ALA 29 THR 30 THR 31 MET 32 PHE 33 TRP 34 TYR 35 ARG 36 GLN 37 PHE 38 PRO 39 LYS 40 GLN 41 SER 42 LEU 43 MET 44 LEU 45 MET 46 ALA 47 THR 48 SER 49 ASN 50 GLU 51 GLY 52 SER 53 LYS 54 ALA 55 ALA 56 TYR 57 GLU 58 GLN 59 GLY 60 VAL 61 GLU 62 LYS 63 ASP 64 LYS 65 PHE 66 LEU 67 ILE 68 ASN 69 HIS 70 ALA 71 SER 72 LEU 73 THR 74 LEU 75 SER 76 THR 77 LEU 78 THR 79 VAL 80 THR 81 SER 82 ALA 83 HIS 84 PRO 85 GLU 86 ASP 87 SER 88 SER 89 PHE 90 TYR 91 ILE 92 CYS 93 SER 94 ALA 95 ARG 96 GLY 97 GLY 98 SER 99 TYR 100 ASN 101 SER 102 PRO 103 LEU 104 HIS 105 PHE 106 GLY 107 ASN 108 GLY 109 THR 110 ARG 111 LEU 112 THR 113 VAL 114 THR 115 GLU 116 ASP 117 LEU 118 LYS 119 ASN 120 VAL 121 PHE 122 PRO 123 PRO 124 GLU 125 VAL 126 ALA 127 VAL 128 PHE 129 GLU 130 PRO 131 SER 132 GLU 133 ALA 134 GLU 135 ILE 136 SER 137 HIS 138 THR 139 GLN 140 LYS 141 ALA 142 THR 143 LEU 144 VAL 145 CYS 146 LEU 147 ALA 148 THR 149 GLY 150 PHE 151 TYR 152 PRO 153 ASP 154 HIS 155 VAL 156 GLU 157 LEU 158 SER 159 TRP 160 TRP 161 VAL 162 ASN 163 GLY 164 LYS 165 GLU 166 VAL 167 HIS 168 SER 169 GLY 170 VAL 171 CYS 172 THR 173 ASP 174 PRO 175 GLN 176 PRO 177 LEU 178 LYS 179 GLU 180 GLN 181 PRO 182 ALA 183 LEU 184 ASN 185 ASP 186 SER 187 ARG 188 TYR 189 ALA 190 LEU 191 SER 192 SER 193 ARG 194 LEU 195 ARG 196 VAL 197 SER 198 ALA 199 THR 200 PHE 201 TRP 202 GLN 203 ASN 204 PRO 205 ARG 206 ASN 207 HIS 208 PHE 209 ARG 210 CYS 211 GLN 212 VAL 213 GLN 214 PHE 215 TYR 216 GLY 217 LEU 218 SER 219 GLU 220 ASN 221 ASP 222 GLU 223 TRP 224 THR 225 GLN 226 ASP 227 ARG 228 ALA 229 LYS 230 PRO 231 VAL 232 THR 233 GLN 234 ILE 235 VAL 236 SER 237 ALA 238 GLU 239 ALA 240 TRP 241 GLY 242 ARG 243 ALA 244 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 $TCR_beta3c8m_t55a Human 9606 Eukaryota Metazoa 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_type _Vector_name $TCR_beta3c8m_t55a 'recombinant technology' . Escherichia coli . bacterial 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $TCR_beta3c8m_t55a 0.22 mM 0.20 0.24 '[U-13C; U-15N; U-2H]' NaPi 50 mM . . 'natural abundance' NaCl 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 collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ 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_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 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_HNCOCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOCACB' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCOCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOCA' _Sample_label $sample_1 save_ save_3D_HNCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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 HNCOCACB' '3D HNCA' '3D HNCOCA' '3D HNCACO' '3D HNCO' 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 'TCR 3c8m t55a, TCR 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 2 2 VAL H H 7.81 0.05 1 2 2 2 VAL C C 174.987 0.3 1 3 2 2 VAL CA C 60.055 0.3 1 4 2 2 VAL CB C 32.605 0.3 1 5 2 2 VAL N N 117.444 0.3 1 6 3 3 SER H H 9.218 0.009 1 7 3 3 SER C C 173.206 0.3 1 8 3 3 SER CA C 55.698 0.082 1 9 3 3 SER CB C 65.26 0.109 1 10 3 3 SER N N 121.293 0.012 1 11 4 4 GLN H H 9.022 0.013 1 12 4 4 GLN CA C 53.534 0.3 1 13 4 4 GLN CB C 30.795 0.3 1 14 4 4 GLN N N 126.091 0.3 1 15 9 9 VAL C C 172.96 0.3 1 16 9 9 VAL CA C 61.069 0.3 1 17 9 9 VAL CB C 34.221 0.3 1 18 10 10 ILE H H 8.477 0.003 1 19 10 10 ILE C C 173.839 0.079 1 20 10 10 ILE CA C 57.822 0.037 1 21 10 10 ILE CB C 39.412 0.122 1 22 10 10 ILE N N 128.497 0.3 1 23 11 11 ALA H H 8.624 0.007 1 24 11 11 ALA C C 175.028 0.3 1 25 11 11 ALA CA C 49.224 0.026 1 26 11 11 ALA CB C 22.162 0.15 1 27 11 11 ALA N N 129.149 0.151 1 28 12 12 LYS H H 8.652 0.005 1 29 12 12 LYS C C 177.493 0.3 1 30 12 12 LYS CA C 54.383 0.194 1 31 12 12 LYS CB C 32.563 0.248 1 32 12 12 LYS N N 122.463 0.14 1 33 13 13 SER H H 8.287 0.01 1 34 13 13 SER C C 175.233 0.3 1 35 13 13 SER CA C 59.109 0.014 1 36 13 13 SER CB C 62.871 0.21 1 37 13 13 SER N N 122.349 0.201 1 38 14 14 GLY H H 10.092 0.011 1 39 14 14 GLY C C 174.877 0.3 1 40 14 14 GLY CA C 44.393 0.085 1 41 14 14 GLY N N 112.941 0.3 1 42 15 15 THR H H 7.538 0.011 1 43 15 15 THR C C 172.508 0.3 1 44 15 15 THR CA C 61.588 0.3 1 45 15 15 THR CB C 70.871 0.32 1 46 15 15 THR N N 113.176 0.15 1 47 16 16 SER H H 8.248 0.004 1 48 16 16 SER C C 174.48 0.3 1 49 16 16 SER CA C 56.52 0.116 1 50 16 16 SER CB C 64.077 0.142 1 51 16 16 SER N N 114.088 0.14 1 52 17 17 VAL H H 8.438 0.006 1 53 17 17 VAL C C 172.962 0.052 1 54 17 17 VAL CA C 60.678 0.123 1 55 17 17 VAL CB C 34.672 0.296 1 56 17 17 VAL N N 123.954 0.132 1 57 18 18 LYS H H 8.267 0.009 1 58 18 18 LYS C C 175.069 0.3 1 59 18 18 LYS CA C 55.178 0.039 1 60 18 18 LYS CB C 33.613 0.285 1 61 18 18 LYS N N 128.328 0.248 1 62 19 19 ILE H H 9.277 0.005 1 63 19 19 ILE C C 174.647 0.121 1 64 19 19 ILE CA C 60.397 0.026 1 65 19 19 ILE CB C 39.969 0.168 1 66 19 19 ILE N N 127.134 0.13 1 67 20 20 GLU H H 9.117 0.007 1 68 20 20 GLU C C 174.987 0.3 1 69 20 20 GLU CA C 55.36 0.026 1 70 20 20 GLU CB C 32.317 0.176 1 71 20 20 GLU N N 124.265 0.151 1 72 21 21 CYS H H 9.18 0.005 1 73 21 21 CYS C C 172.179 0.3 1 74 21 21 CYS CA C 55.205 0.038 1 75 21 21 CYS CB C 44.795 0.246 1 76 21 21 CYS N N 123.812 0.3 1 77 22 22 ARG H H 8.899 0.007 1 78 22 22 ARG C C 175.521 0.3 1 79 22 22 ARG CA C 53.356 0.069 1 80 22 22 ARG CB C 33.166 0.097 1 81 22 22 ARG N N 125.78 0.021 1 82 23 23 SER H H 8.406 0.006 1 83 23 23 SER C C 174.918 0.3 1 84 23 23 SER CA C 55.109 0.205 1 85 23 23 SER CB C 63.095 0.027 1 86 23 23 SER N N 118.65 0.3 1 87 24 24 LEU H H 8.405 0.004 1 88 24 24 LEU CA C 56.383 0.3 1 89 24 24 LEU CB C 46.52 0.3 1 90 24 24 LEU N N 124.666 0.002 1 91 27 27 GLN C C 174.151 0.3 1 92 27 27 GLN CA C 54.466 0.3 1 93 27 27 GLN CB C 28.605 0.3 1 94 28 28 ALA H H 8.324 0.005 1 95 28 28 ALA C C 176.452 0.3 1 96 28 28 ALA CA C 50.849 0.054 1 97 28 28 ALA CB C 19.401 0.3 1 98 28 28 ALA N N 128.634 0.3 1 99 29 29 THR H H 8.499 0.004 1 100 29 29 THR C C 175.877 0.3 1 101 29 29 THR CA C 62.137 0.3 1 102 29 29 THR CB C 68.985 0.3 1 103 29 29 THR N N 114.029 0.3 1 104 30 30 THR H H 7.582 0.008 1 105 30 30 THR C C 172.836 0.3 1 106 30 30 THR CA C 61.808 0.218 1 107 30 30 THR CB C 71.916 0.028 1 108 30 30 THR N N 118.194 0.3 1 109 31 31 MET H H 8.785 0.01 1 110 31 31 MET C C 172.782 0.3 1 111 31 31 MET CA C 54.338 0.025 1 112 31 31 MET CB C 35.421 0.181 1 113 31 31 MET N N 123.816 0.14 1 114 32 32 PHE H H 8.732 0.01 1 115 32 32 PHE C C 174.562 0.3 1 116 32 32 PHE CA C 55.315 0.027 1 117 32 32 PHE CB C 41.481 0.3 1 118 32 32 PHE N N 118.978 0.3 1 119 33 33 TRP H H 8.147 0.007 1 120 33 33 TRP C C 174.11 0.3 1 121 33 33 TRP CA C 56.346 0.104 1 122 33 33 TRP CB C 31.385 0.148 1 123 33 33 TRP N N 119.088 0.14 1 124 34 34 TYR H H 9.605 0.007 1 125 34 34 TYR C C 175.083 0.3 1 126 34 34 TYR CA C 56.182 0.09 1 127 34 34 TYR CB C 42.48 0.097 1 128 34 34 TYR N N 121.855 0.007 1 129 35 35 ARG H H 8.921 0.004 1 130 35 35 ARG C C 173.809 0.3 1 131 35 35 ARG CA C 53.945 0.039 1 132 35 35 ARG CB C 31.732 0.211 1 133 35 35 ARG N N 116.725 0.14 1 134 36 36 GLN H H 8.652 0.002 1 135 36 36 GLN C C 174.959 0.3 1 136 36 36 GLN CA C 54.205 0.26 1 137 36 36 GLN CB C 31.824 0.261 1 138 36 36 GLN N N 124.808 0.3 1 139 37 37 PHE H H 9.137 0.005 1 140 37 37 PHE CA C 56.916 0.3 1 141 37 37 PHE CB C 36.74 0.3 1 142 37 37 PHE N N 130.044 0.3 1 143 38 38 PRO C C 177.398 0.3 1 144 38 38 PRO CA C 64.438 0.3 1 145 38 38 PRO CB C 31.126 0.3 1 146 39 39 LYS H H 8.718 0.004 1 147 39 39 LYS C C 175.727 0.3 1 148 39 39 LYS CA C 57.698 0.3 1 149 39 39 LYS CB C 28.919 0.148 1 150 39 39 LYS N N 116.499 0.14 1 151 40 40 GLN H H 7.97 0.008 1 152 40 40 GLN C C 175.672 0.3 1 153 40 40 GLN CA C 53.972 0.077 1 154 40 40 GLN CB C 31.312 0.15 1 155 40 40 GLN N N 118.737 0.14 1 156 41 41 SER H H 8.233 0.006 1 157 41 41 SER C C 174.384 0.3 1 158 41 41 SER CA C 56.602 0.077 1 159 41 41 SER CB C 63.182 0.211 1 160 41 41 SER N N 113.556 0.14 1 161 42 42 LEU H H 7.245 0.005 1 162 42 42 LEU C C 176.654 0.128 1 163 42 42 LEU CA C 56.863 0.106 1 164 42 42 LEU CB C 41.704 0.159 1 165 42 42 LEU N N 121.248 0.133 1 166 43 43 MET H H 9.27 0.004 1 167 43 43 MET C C 175.124 0.3 1 168 43 43 MET CA C 53.79 0.025 1 169 43 43 MET CB C 33.047 0.159 1 170 43 43 MET N N 124.94 0.151 1 171 44 44 LEU H H 8.689 0.007 1 172 44 44 LEU C C 175.768 0.3 1 173 44 44 LEU CA C 55.725 0.078 1 174 44 44 LEU CB C 39.877 0.148 1 175 44 44 LEU N N 128.446 0.133 1 176 45 45 MET H H 9.651 0.009 1 177 45 45 MET C C 176.096 0.3 1 178 45 45 MET CA C 56.109 0.11 1 179 45 45 MET CB C 34.521 0.3 1 180 45 45 MET N N 124.452 0.3 1 181 46 46 ALA H H 7.317 0.005 1 182 46 46 ALA C C 174.74 0.3 1 183 46 46 ALA CA C 51.178 0.054 1 184 46 46 ALA CB C 21.851 0.189 1 185 46 46 ALA N N 115.394 0.16 1 186 47 47 THR H H 8.211 0.005 1 187 47 47 THR C C 173.425 0.3 1 188 47 47 THR CA C 61.825 0.104 1 189 47 47 THR CB C 70.652 0.142 1 190 47 47 THR N N 116.238 0.14 1 191 48 48 SER H H 9.242 0.012 1 192 48 48 SER C C 172.316 0.3 1 193 48 48 SER CA C 56.739 0.194 1 194 48 48 SER CB C 64.068 0.231 1 195 48 48 SER N N 121.762 0.136 1 196 49 49 ASN H H 8.364 0.004 1 197 49 49 ASN C C 173.795 0.3 1 198 49 49 ASN CA C 51.356 0.097 1 199 49 49 ASN CB C 41.275 0.206 1 200 49 49 ASN N N 123.843 0.3 1 201 50 50 GLU H H 7.983 0.007 1 202 50 50 GLU C C 177.384 0.3 1 203 50 50 GLU CA C 57.343 0.191 1 204 50 50 GLU CB C 27.81 0.193 1 205 50 50 GLU N N 122.639 0.009 1 206 51 51 GLY H H 8.571 0.007 1 207 51 51 GLY C C 174.083 0.3 1 208 51 51 GLY CA C 45.37 0.111 1 209 51 51 GLY N N 113.399 0.012 1 210 52 52 SER H H 7.751 0.006 1 211 52 52 SER C C 176.165 0.3 1 212 52 52 SER CA C 56.438 0.3 1 213 52 52 SER CB C 64.766 0.164 1 214 52 52 SER N N 114.417 0.148 1 215 53 53 LYS H H 8.327 0.006 1 216 53 53 LYS C C 177.343 0.3 1 217 53 53 LYS CA C 56 0.109 1 218 53 53 LYS CB C 31.947 0.054 1 219 53 53 LYS N N 122.084 0.3 1 220 54 54 ALA H H 8.687 0.004 1 221 54 54 ALA C C 175.658 0.3 1 222 54 54 ALA CA C 52.383 0.3 1 223 54 54 ALA CB C 18.381 0.142 1 224 54 54 ALA N N 126.932 0.14 1 225 55 55 ALA H H 8.469 0.005 1 226 55 55 ALA C C 177.493 0.3 1 227 55 55 ALA CA C 50.173 0.103 1 228 55 55 ALA CB C 19.093 0.15 1 229 55 55 ALA N N 124.019 0.139 1 230 56 56 TYR H H 9.184 0.005 1 231 56 56 TYR C C 177.22 0.3 1 232 56 56 TYR CA C 58.502 0.025 1 233 56 56 TYR CB C 39.859 0.142 1 234 56 56 TYR N N 126.272 0.14 1 235 57 57 GLU H H 7.935 0.008 1 236 57 57 GLU C C 176.343 0.3 1 237 57 57 GLU CA C 54.319 0.181 1 238 57 57 GLU CB C 30.089 0.14 1 239 57 57 GLU N N 121.105 0.14 1 240 58 58 GLN H H 8.632 0.005 1 241 58 58 GLN C C 177.398 0.3 1 242 58 58 GLN CA C 57.424 0.077 1 243 58 58 GLN CB C 27.769 0.189 1 244 58 58 GLN N N 120.744 0.14 1 245 59 59 GLY H H 8.585 0.002 1 246 59 59 GLY C C 174.014 0.3 1 247 59 59 GLY CA C 44.849 0.081 1 248 59 59 GLY N N 113.385 0.3 1 249 60 60 VAL H H 7.53 0.003 1 250 60 60 VAL C C 175.537 0.08 1 251 60 60 VAL CA C 61.936 0.032 1 252 60 60 VAL CB C 31.152 0.083 1 253 60 60 VAL N N 121.999 0.3 1 254 61 61 GLU H H 8.8 0.004 1 255 61 61 GLU C C 176.74 0.3 1 256 61 61 GLU CA C 56.42 0.052 1 257 61 61 GLU CB C 28.773 0.159 1 258 61 61 GLU N N 128.297 0.151 1 259 62 62 LYS H H 8.042 0.005 1 260 62 62 LYS C C 175.959 0.3 1 261 62 62 LYS CA C 58.401 0.065 1 262 62 62 LYS CB C 31.083 0.201 1 263 62 62 LYS N N 127.786 0.14 1 264 63 63 ASP H H 8.192 0.004 1 265 63 63 ASP C C 175.932 0.3 1 266 63 63 ASP CA C 54.831 0.091 1 267 63 63 ASP CB C 39.567 0.184 1 268 63 63 ASP N N 114.502 0.137 1 269 64 64 LYS H H 7.113 0.007 1 270 64 64 LYS C C 174.699 0.3 1 271 64 64 LYS CA C 55.58 0.026 1 272 64 64 LYS CB C 32.791 0.15 1 273 64 64 LYS N N 119.509 0.139 1 274 65 65 PHE H H 7.204 0.01 1 275 65 65 PHE C C 173.836 0.3 1 276 65 65 PHE CA C 55.164 0.068 1 277 65 65 PHE CB C 38.535 0.069 1 278 65 65 PHE N N 117.279 0.3 1 279 66 66 LEU H H 8.709 0.01 1 280 66 66 LEU C C 176.818 0.1 1 281 66 66 LEU CA C 54.647 0.159 1 282 66 66 LEU CB C 41.754 0.164 1 283 66 66 LEU N N 124.069 0.008 1 284 67 67 ILE H H 8.16 0.007 1 285 67 67 ILE C C 174.668 0.059 1 286 67 67 ILE CA C 59.128 0.185 1 287 67 67 ILE CB C 38.965 0.14 1 288 67 67 ILE N N 127.079 0.173 1 289 68 68 ASN H H 8.612 0.004 1 290 68 68 ASN CA C 51.945 0.3 1 291 68 68 ASN CB C 41.377 0.172 1 292 68 68 ASN N N 125.659 0.145 1 293 69 69 HIS C C 174.179 0.3 1 294 69 69 HIS CA C 60.383 0.3 1 295 70 70 ALA H H 8.183 0.005 1 296 70 70 ALA C C 177.233 0.3 1 297 70 70 ALA CA C 53.534 0.055 1 298 70 70 ALA CB C 19.044 0.083 1 299 70 70 ALA N N 129.008 0.3 1 300 71 71 SER H H 8.357 0.009 1 301 71 71 SER C C 173.357 0.3 1 302 71 71 SER CA C 56.41 0.115 1 303 71 71 SER CB C 64.816 0.141 1 304 71 71 SER N N 112.964 0.14 1 305 72 72 LEU H H 8.294 0.004 1 306 72 72 LEU CA C 56.136 0.3 1 307 72 72 LEU CB C 41.562 0.3 1 308 72 72 LEU N N 116.938 0.005 1 309 73 73 THR C C 173.918 0.3 1 310 73 73 THR CA C 59.616 0.3 1 311 73 73 THR CB C 70.3 0.3 1 312 74 74 LEU H H 7.058 0.01 1 313 74 74 LEU C C 174.551 0.052 1 314 74 74 LEU CA C 54.708 0.174 1 315 74 74 LEU CB C 44.845 0.172 1 316 74 74 LEU N N 123.94 0.133 1 317 75 75 SER H H 8.68 0.006 1 318 75 75 SER C C 173.384 0.3 1 319 75 75 SER CA C 56.566 0.026 1 320 75 75 SER CB C 66.031 0.207 1 321 75 75 SER N N 119.74 0.151 1 322 76 76 THR H H 8.934 0.006 1 323 76 76 THR C C 172.069 0.3 1 324 76 76 THR CA C 59.25 0.026 1 325 76 76 THR CB C 71.291 0.162 1 326 76 76 THR N N 115.112 0.14 1 327 77 77 LEU H H 8.557 0.005 1 328 77 77 LEU C C 174.537 0.175 1 329 77 77 LEU CA C 52.758 0.111 1 330 77 77 LEU CB C 41.211 0.159 1 331 77 77 LEU N N 126.973 0.133 1 332 78 78 THR H H 9.112 0.009 1 333 78 78 THR C C 173.781 0.3 1 334 78 78 THR CA C 60.292 0.258 1 335 78 78 THR CB C 69.83 0.193 1 336 78 78 THR N N 123.41 0.174 1 337 79 79 VAL H H 8.998 0.005 1 338 79 79 VAL C C 175.832 0.073 1 339 79 79 VAL CA C 60.909 0.259 1 340 79 79 VAL CB C 31.056 0.148 1 341 79 79 VAL N N 128.81 0.133 1 342 80 80 THR H H 8.178 0.009 1 343 80 80 THR C C 173.713 0.3 1 344 80 80 THR CA C 61.533 0.3 1 345 80 80 THR CB C 69.447 0.15 1 346 80 80 THR N N 119.175 0.151 1 347 81 81 SER H H 8.155 0.006 1 348 81 81 SER C C 174.151 0.3 1 349 81 81 SER CA C 56.493 0.155 1 350 81 81 SER CB C 61.465 0.148 1 351 81 81 SER N N 115.599 0.14 1 352 82 82 ALA H H 8.474 0.008 1 353 82 82 ALA C C 176.521 0.3 1 354 82 82 ALA CA C 53.26 0.179 1 355 82 82 ALA CB C 17.605 0.217 1 356 82 82 ALA N N 122.611 0.134 1 357 83 83 HIS H H 9.796 0.005 1 358 83 83 HIS CA C 54.246 0.3 1 359 83 83 HIS CB C 32.337 0.171 1 360 83 83 HIS N N 125.962 0.14 1 361 85 85 GLU C C 177.041 0.3 1 362 85 85 GLU CA C 58.329 0.3 1 363 85 85 GLU CB C 27.427 0.3 1 364 86 86 ASP H H 9.059 0.008 1 365 86 86 ASP C C 177.63 0.3 1 366 86 86 ASP CA C 55.15 0.11 1 367 86 86 ASP CB C 40.932 0.028 1 368 86 86 ASP N N 118.825 0.01 1 369 87 87 SER H H 8.118 0.006 1 370 87 87 SER C C 173.686 0.3 1 371 87 87 SER CA C 60.424 0.096 1 372 87 87 SER CB C 62.671 0.04 1 373 87 87 SER N N 119.14 0.3 1 374 88 88 SER H H 8.604 0.006 1 375 88 88 SER C C 171.165 0.3 1 376 88 88 SER CA C 58.666 0.201 1 377 88 88 SER CB C 63.081 0.206 1 378 88 88 SER N N 120.978 0.3 1 379 89 89 PHE H H 7.624 0.009 1 380 89 89 PHE CA C 53.862 0.3 1 381 89 89 PHE CB C 39.836 0.3 1 382 89 89 PHE N N 122.269 0.3 1 383 90 90 TYR C C 176.411 0.3 1 384 90 90 TYR CA C 57.699 0.3 1 385 90 90 TYR CB C 40.276 0.3 1 386 91 91 ILE H H 9.224 0.005 1 387 91 91 ILE C C 172.96 0.3 1 388 91 91 ILE CA C 60.109 0.164 1 389 91 91 ILE CB C 42.11 0.028 1 390 91 91 ILE N N 125.605 0.02 1 391 92 92 CYS H H 7.761 0.007 1 392 92 92 CYS CA C 55.123 0.3 1 393 92 92 CYS CB C 41.754 0.3 1 394 92 92 CYS N N 124.251 0.001 1 395 93 93 SER C C 174.768 0.3 1 396 93 93 SER CA C 55.288 0.3 1 397 93 93 SER CB C 65.533 0.3 1 398 94 94 ALA H H 8.584 0.012 1 399 94 94 ALA C C 174.891 0.3 1 400 94 94 ALA CA C 50.576 0.3 1 401 94 94 ALA CB C 22.55 0.303 1 402 94 94 ALA N N 122.241 0.3 1 403 95 95 ARG H H 8.257 0.004 1 404 95 95 ARG C C 175.932 0.3 1 405 95 95 ARG CA C 54.739 0.137 1 406 95 95 ARG CB C 32.522 0.056 1 407 95 95 ARG N N 119.699 0.164 1 408 96 96 GLY H H 8.769 0.005 1 409 96 96 GLY C C 174.042 0.3 1 410 96 96 GLY CA C 44.411 0.3 1 411 96 96 GLY N N 112.309 0.3 1 412 97 97 GLY H H 8.128 0.003 1 413 97 97 GLY CA C 44.877 0.3 1 414 97 97 GLY N N 108.106 0.022 1 415 98 98 SER C C 172.727 0.3 1 416 98 98 SER CA C 56.932 0.3 1 417 98 98 SER CB C 63.725 0.3 1 418 99 99 TYR H H 8.355 0.004 1 419 99 99 TYR CA C 55.753 0.3 1 420 99 99 TYR N N 123.122 0.021 1 421 100 100 ASN C C 174.768 0.3 1 422 100 100 ASN CA C 51.781 0.3 1 423 100 100 ASN CB C 36.824 0.3 1 424 101 101 SER H H 7.251 0.005 1 425 101 101 SER CA C 56.383 0.3 1 426 101 101 SER CB C 63.787 0.171 1 427 101 101 SER N N 116.211 0.14 1 428 102 102 PRO C C 175.083 0.3 1 429 102 102 PRO CA C 61.178 0.3 1 430 102 102 PRO CB C 31.454 0.3 1 431 103 103 LEU H H 7.444 0.008 1 432 103 103 LEU CA C 53.589 0.3 1 433 103 103 LEU N N 120.677 0.108 1 434 104 104 HIS C C 174.658 0.3 1 435 104 104 HIS CA C 54.63 0.3 1 436 104 104 HIS CB C 31.619 0.3 1 437 105 105 PHE H H 9.097 0.002 1 438 105 105 PHE C C 177.672 0.3 1 439 105 105 PHE CA C 57.918 0.164 1 440 105 105 PHE CB C 41.069 0.246 1 441 105 105 PHE N N 122.698 0.3 1 442 106 106 GLY H H 8.82 0.01 1 443 106 106 GLY C C 171.905 0.3 1 444 106 106 GLY CA C 43.418 0.138 1 445 106 106 GLY N N 108.763 0.3 1 446 107 107 ASN H H 8.113 0.006 1 447 107 107 ASN C C 176.028 0.3 1 448 107 107 ASN CA C 53.077 0.235 1 449 107 107 ASN CB C 37.627 0.014 1 450 107 107 ASN N N 110.905 0.3 1 451 108 108 GLY H H 6.553 0.009 1 452 108 108 GLY C C 174.891 0.3 1 453 108 108 GLY CA C 44.229 0.141 1 454 108 108 GLY N N 103.758 0.3 1 455 109 109 THR H H 8.125 0.007 1 456 109 109 THR C C 173.932 0.3 1 457 109 109 THR CA C 61.442 0.131 1 458 109 109 THR CB C 71.967 0.258 1 459 109 109 THR N N 117.049 0.148 1 460 110 110 ARG H H 7.904 0.006 1 461 110 110 ARG C C 172.412 0.3 1 462 110 110 ARG CA C 54.753 0.151 1 463 110 110 ARG CB C 28.143 0.145 1 464 110 110 ARG N N 129.127 0.14 1 465 111 111 LEU H H 8.384 0.006 1 466 111 111 LEU C C 176.352 0.073 1 467 111 111 LEU CA C 53.536 0.284 1 468 111 111 LEU CB C 44.078 0.142 1 469 111 111 LEU N N 127.485 0.127 1 470 112 112 THR H H 8.983 0.01 1 471 112 112 THR CA C 60.656 0.082 1 472 112 112 THR CB C 69.786 0.172 1 473 112 112 THR N N 125.475 0.147 1 474 113 113 VAL C C 176.768 0.3 1 475 113 113 VAL CA C 59.178 0.3 1 476 113 113 VAL CB C 31.646 0.3 1 477 114 114 THR H H 8.554 0.004 1 478 114 114 THR C C 172.521 0.3 1 479 114 114 THR CA C 58.178 0.096 1 480 114 114 THR CB C 70.177 0.068 1 481 114 114 THR N N 120.899 0.059 1 482 115 115 GLU H H 8.973 0.005 1 483 115 115 GLU C C 175.987 0.3 1 484 115 115 GLU CA C 58.192 0.109 1 485 115 115 GLU CB C 29.262 0.054 1 486 115 115 GLU N N 126.764 0.3 1 487 116 116 ASP H H 7.342 0.012 1 488 116 116 ASP C C 176.151 0.3 1 489 116 116 ASP CA C 53.287 0.192 1 490 116 116 ASP CB C 44.082 0.138 1 491 116 116 ASP N N 115.467 0.011 1 492 117 117 LEU H H 9.144 0.002 1 493 117 117 LEU C C 177.195 0.066 1 494 117 117 LEU CA C 56.815 0.023 1 495 117 117 LEU CB C 39.399 0.3 1 496 117 117 LEU N N 126.278 0.124 1 497 118 118 LYS H H 8.9 0.004 1 498 118 118 LYS C C 175.768 0.3 1 499 118 118 LYS CA C 57.497 0.104 1 500 118 118 LYS CB C 29.833 0.252 1 501 118 118 LYS N N 117.277 0.151 1 502 119 119 ASN H H 7.624 0.006 1 503 119 119 ASN C C 174.22 0.3 1 504 119 119 ASN CA C 53.379 0.207 1 505 119 119 ASN CB C 38.005 0.159 1 506 119 119 ASN N N 117.63 0.14 1 507 120 120 VAL H H 7.762 0.007 1 508 120 120 VAL C C 175.796 0.3 1 509 120 120 VAL CA C 63.033 0.056 1 510 120 120 VAL CB C 30.837 0.217 1 511 120 120 VAL N N 119.595 0.133 1 512 121 121 PHE H H 9.692 0.005 1 513 121 121 PHE CA C 55.561 0.3 1 514 121 121 PHE CB C 44.008 0.171 1 515 121 121 PHE N N 128.146 0.148 1 516 123 123 PRO C C 176.535 0.3 1 517 123 123 PRO CA C 61.753 0.3 1 518 123 123 PRO CB C 30.578 0.3 1 519 124 124 GLU H H 8.736 0.006 1 520 124 124 GLU C C 175.891 0.3 1 521 124 124 GLU CA C 55.397 0.077 1 522 124 124 GLU CB C 30.042 0.201 1 523 124 124 GLU N N 120.536 0.14 1 524 125 125 VAL H H 8.413 0.004 1 525 125 125 VAL C C 173.284 0.073 1 526 125 125 VAL CA C 61.119 0.101 1 527 125 125 VAL CB C 34.27 0.192 1 528 125 125 VAL N N 122.863 0.133 1 529 126 126 ALA H H 8.445 0.007 1 530 126 126 ALA C C 174.398 0.3 1 531 126 126 ALA CA C 50.466 0.155 1 532 126 126 ALA CB C 22.235 0.148 1 533 126 126 ALA N N 129.667 0.145 1 534 127 127 VAL H H 8.453 0.009 1 535 127 127 VAL C C 174.338 0.06 1 536 127 127 VAL CA C 59.95 0.127 1 537 127 127 VAL CB C 34.326 0.142 1 538 127 127 VAL N N 120.004 0.133 1 539 128 128 PHE H H 9.548 0.012 1 540 128 128 PHE C C 174.727 0.3 1 541 128 128 PHE CA C 56.466 0.137 1 542 128 128 PHE CB C 39.891 0.275 1 543 128 128 PHE N N 127.585 0.104 1 544 129 129 GLU H H 8.366 0.01 1 545 129 129 GLU CA C 53.917 0.3 1 546 129 129 GLU CB C 28.604 0.3 1 547 129 129 GLU N N 121.451 0.004 1 548 130 130 PRO C C 176.315 0.3 1 549 130 130 PRO CA C 61.479 0.3 1 550 131 131 SER H H 9.37 0.005 1 551 131 131 SER C C 176.822 0.3 1 552 131 131 SER CA C 56.37 0.234 1 553 131 131 SER CB C 64.588 0.205 1 554 131 131 SER N N 117.086 0.002 1 555 132 132 GLU H H 9.271 0.005 1 556 132 132 GLU CA C 58.958 0.3 1 557 132 132 GLU CB C 28.001 0.3 1 558 132 132 GLU N N 128.613 0.041 1 559 133 133 ALA C C 173.097 0.3 1 560 134 134 GLU H H 7.091 0.001 1 561 134 134 GLU C C 175.727 0.3 1 562 134 134 GLU CA C 59.082 0.314 1 563 134 134 GLU CB C 27.139 0.04 1 564 134 134 GLU N N 122.63 0.016 1 565 135 135 ILE H H 7.621 0.006 1 566 135 135 ILE C C 179.685 0.3 1 567 135 135 ILE CA C 65.095 0.11 1 568 135 135 ILE CB C 37.837 0.137 1 569 135 135 ILE N N 125.281 0.3 1 570 136 136 SER H H 8.276 0.011 1 571 136 136 SER C C 173.85 0.3 1 572 136 136 SER CA C 60.463 0.139 1 573 136 136 SER CB C 62.931 0.137 1 574 136 136 SER N N 114.117 0.017 1 575 137 137 HIS H H 7.48 0.004 1 576 137 137 HIS CA C 55.451 0.3 1 577 137 137 HIS CB C 31.316 0.3 1 578 137 137 HIS N N 123.095 0.022 1 579 138 138 THR C C 174.329 0.3 1 580 138 138 THR CA C 61.972 0.3 1 581 138 138 THR CB C 67.505 0.3 1 582 139 139 GLN H H 9.004 0.01 1 583 139 139 GLN CA C 57.643 0.3 1 584 139 139 GLN CB C 31.727 0.3 1 585 139 139 GLN N N 125.456 0.3 1 586 140 140 LYS C C 175.124 0.3 1 587 140 140 LYS CA C 55.041 0.3 1 588 140 140 LYS CB C 35.591 0.3 1 589 141 141 ALA H H 8.278 0.031 1 590 141 141 ALA C C 174.48 0.3 1 591 141 141 ALA CA C 54.684 0.3 1 592 141 141 ALA CB C 20.933 0.3 1 593 141 141 ALA N N 119.43 0.026 1 594 142 142 THR H H 9.942 0.013 1 595 142 142 THR C C 173.466 0.3 1 596 142 142 THR CA C 61.599 0.124 1 597 142 142 THR N N 123.721 0.3 1 598 143 143 LEU H H 8.988 0.004 1 599 143 143 LEU C C 176.672 0.3 1 600 143 143 LEU N N 124.889 0.3 1 601 144 144 VAL H H 7.729 0.05 1 602 144 144 VAL C C 172.754 0.3 1 603 144 144 VAL N N 117.251 0.3 1 604 145 145 CYS H H 9.537 0.006 1 605 145 145 CYS C C 172.001 0.3 1 606 145 145 CYS CA C 52.59 0.042 1 607 145 145 CYS CB C 34.549 0.082 1 608 145 145 CYS N N 127.49 0.156 1 609 146 146 LEU H H 9.147 0.006 1 610 146 146 LEU C C 174.275 0.3 1 611 146 146 LEU CA C 53.205 0.3 1 612 146 146 LEU CB C 45.452 0.3 1 613 146 146 LEU N N 127.185 0.3 1 614 147 147 ALA H H 9.191 0.012 1 615 147 147 ALA C C 176.179 0.3 1 616 147 147 ALA CA C 48.549 0.3 1 617 147 147 ALA CB C 19.784 0.3 1 618 147 147 ALA N N 131.26 0.3 1 619 148 148 THR H H 9.377 0.004 1 620 148 148 THR C C 175.343 0.3 1 621 148 148 THR CA C 59.89 0.3 1 622 148 148 THR CB C 71.547 0.143 1 623 148 148 THR N N 112.416 0.14 1 624 149 149 GLY H H 8.33 0.006 1 625 149 149 GLY C C 174.562 0.3 1 626 149 149 GLY CA C 46.521 0.001 1 627 149 149 GLY N N 109.346 0.3 1 628 150 150 PHE H H 7.66 0.007 1 629 150 150 PHE C C 175.179 0.3 1 630 150 150 PHE CA C 53.863 0.077 1 631 150 150 PHE CB C 40.494 0.22 1 632 150 150 PHE N N 113.685 0.3 1 633 151 151 TYR H H 9.672 0.003 1 634 151 151 TYR CA C 58.027 0.3 1 635 151 151 TYR CB C 41.816 0.171 1 636 151 151 TYR N N 121.186 0.14 1 637 154 154 HIS H H 7.37 0.05 1 638 154 154 HIS N N 122.79 0.3 1 639 155 155 VAL C C 174.948 0.011 1 640 155 155 VAL CA C 57.014 0.029 1 641 155 155 VAL CB C 35.783 0.3 1 642 156 156 GLU H H 8.123 0.004 1 643 156 156 GLU C C 174.836 0.3 1 644 156 156 GLU CA C 55.068 0.078 1 645 156 156 GLU CB C 33.12 0.173 1 646 156 156 GLU N N 117.787 0.145 1 647 157 157 LEU H H 9.362 0.003 1 648 157 157 LEU C C 175.799 0.032 1 649 157 157 LEU CA C 54.795 0.166 1 650 157 157 LEU CB C 44.571 0.252 1 651 157 157 LEU N N 132.249 0.133 1 652 158 158 SER H H 9.762 0.008 1 653 158 158 SER C C 171.713 0.3 1 654 158 158 SER CA C 56.968 0.025 1 655 158 158 SER CB C 66.341 0.231 1 656 158 158 SER N N 122.286 0.152 1 657 159 159 TRP H H 9.031 0.009 1 658 159 159 TRP C C 175.466 0.3 1 659 159 159 TRP CA C 56.287 0.123 1 660 159 159 TRP CB C 32.18 0.096 1 661 159 159 TRP N N 120.733 0.3 1 662 160 160 TRP H H 9.517 0.009 1 663 160 160 TRP C C 176.699 0.3 1 664 160 160 TRP CA C 55.177 0.055 1 665 160 160 TRP CB C 29.536 0.165 1 666 160 160 TRP N N 121.118 0.057 1 667 161 161 VAL H H 9.23 0.007 1 668 161 161 VAL C C 176.572 0.127 1 669 161 161 VAL CA C 60.133 0.108 1 670 161 161 VAL CB C 32.645 0.189 1 671 161 161 VAL N N 127.096 0.133 1 672 162 162 ASN H H 9.618 0.005 1 673 162 162 ASN C C 176.014 0.3 1 674 162 162 ASN CA C 54.146 0.246 1 675 162 162 ASN CB C 36.426 0.143 1 676 162 162 ASN N N 128.794 0.151 1 677 163 163 GLY H H 8.973 0.008 1 678 163 163 GLY C C 173.768 0.3 1 679 163 163 GLY CA C 45.243 0.13 1 680 163 163 GLY N N 102.586 0.3 1 681 164 164 LYS H H 7.774 0.006 1 682 164 164 LYS C C 174.179 0.3 1 683 164 164 LYS CA C 54.137 0.155 1 684 164 164 LYS CB C 34.417 0.161 1 685 164 164 LYS N N 121.083 0.148 1 686 165 165 GLU H H 7.978 0.005 1 687 165 165 GLU C C 176.74 0.3 1 688 165 165 GLU CA C 56.219 0.155 1 689 165 165 GLU CB C 27.86 0.252 1 690 165 165 GLU N N 128.183 0.138 1 691 166 166 VAL H H 8.088 0.003 1 692 166 166 VAL CA C 60.383 0.3 1 693 166 166 VAL CB C 33.87 0.171 1 694 166 166 VAL N N 122.98 0.135 1 695 168 168 SER C C 174.631 0.3 1 696 169 169 GLY H H 8.368 0.003 1 697 169 169 GLY C C 171.069 0.3 1 698 169 169 GLY CA C 46.064 0.052 1 699 169 169 GLY N N 113.439 0.3 1 700 170 170 VAL H H 7.054 0.004 1 701 170 170 VAL C C 179.206 0.3 1 702 170 170 VAL CA C 59.122 0.3 1 703 170 170 VAL CB C 34.966 0.172 1 704 170 170 VAL N N 114.933 0.14 1 705 171 171 CYS H H 7.021 0.004 1 706 171 171 CYS N N 120.945 0.002 1 707 172 172 THR C C 172.247 0.3 1 708 173 173 ASP H H 8.19 0.008 1 709 173 173 ASP CA C 53.862 0.3 1 710 173 173 ASP N N 127.876 0.3 1 711 174 174 PRO C C 176.74 0.3 1 712 174 174 PRO CA C 64.054 0.3 1 713 174 174 PRO CB C 31.454 0.3 1 714 175 175 GLN H H 7.486 0.004 1 715 175 175 GLN CA C 52.602 0.3 1 716 175 175 GLN CB C 30.2 0.171 1 717 175 175 GLN N N 113.262 0.148 1 718 176 176 PRO C C 175.781 0.3 1 719 176 176 PRO CA C 62.684 0.3 1 720 176 176 PRO CB C 32.331 0.3 1 721 177 177 LEU H H 9.379 0.003 1 722 177 177 LEU C C 174.494 0.3 1 723 177 177 LEU CA C 53.474 0.17 1 724 177 177 LEU CB C 43.74 0.013 1 725 177 177 LEU N N 123.916 0.3 1 726 178 178 LYS H H 8.56 0.007 1 727 178 178 LYS C C 174.138 0.3 1 728 178 178 LYS CA C 59.862 0.3 1 729 178 178 LYS CB C 32.822 0.3 1 730 178 178 LYS N N 120.388 0.046 1 731 179 179 GLU H H 8.327 0.005 1 732 179 179 GLU C C 178.151 0.3 1 733 179 179 GLU CA C 58.438 0.137 1 734 179 179 GLU CB C 29.152 0.166 1 735 179 179 GLU N N 122.374 0.3 1 736 180 180 GLN H H 8.47 0.008 1 737 180 180 GLN CA C 52.821 0.3 1 738 180 180 GLN CB C 29.151 0.3 1 739 180 180 GLN N N 118.164 0.3 1 740 181 181 PRO C C 176.90 0.3 1 741 181 181 PRO CA C 64.712 0.3 1 742 181 181 PRO CB C 31.454 0.3 1 743 182 182 ALA H H 8.306 0.004 1 744 182 182 ALA C C 177.713 0.3 1 745 182 182 ALA CA C 52.548 0.077 1 746 182 182 ALA CB C 18.126 0.248 1 747 182 182 ALA N N 118.807 0.14 1 748 183 183 LEU H H 8.011 0.005 1 749 183 183 LEU CA C 53.589 0.3 1 750 183 183 LEU CB C 42.145 0.171 1 751 183 183 LEU N N 119.432 0.133 1 752 184 184 ASN C C 175.631 0.3 1 753 184 184 ASN CA C 55.233 0.3 1 754 184 184 ASN CB C 37.7 0.3 1 755 185 185 ASP H H 8.193 0.004 1 756 185 185 ASP C C 173.631 0.3 1 757 185 185 ASP CA C 52.548 0.155 1 758 185 185 ASP CB C 38.234 0.148 1 759 185 185 ASP N N 117.862 0.14 1 760 186 186 SER H H 6.604 0.006 1 761 186 186 SER C C 174.412 0.3 1 762 186 186 SER CA C 57.588 0.3 1 763 186 186 SER CB C 63.401 0.158 1 764 186 186 SER N N 110.336 0.14 1 765 187 187 ARG H H 8.333 0.003 1 766 187 187 ARG C C 175.987 0.3 1 767 187 187 ARG CA C 56.329 0.109 1 768 187 187 ARG CB C 30.372 0.371 1 769 187 187 ARG N N 123.255 0.135 1 770 188 188 TYR H H 9.084 0.005 1 771 188 188 TYR C C 172.425 0.3 1 772 188 188 TYR CA C 57.826 0.09 1 773 188 188 TYR CB C 43.074 0.145 1 774 188 188 TYR N N 121.422 0.139 1 775 189 189 ALA H H 8.624 0.004 1 776 189 189 ALA C C 176.137 0.3 1 777 189 189 ALA CA C 50.137 0.3 1 778 189 189 ALA CB C 23.732 0.207 1 779 189 189 ALA N N 116.174 0.14 1 780 190 190 LEU H H 9.475 0.006 1 781 190 190 LEU C C 172.576 0.3 1 782 190 190 LEU CA C 55.013 0.3 1 783 190 190 LEU CB C 47.953 0.171 1 784 190 190 LEU N N 121.018 0.133 1 785 191 191 SER H H 9.224 0.009 1 786 191 191 SER C C 172.631 0.3 1 787 191 191 SER CA C 56.082 0.028 1 788 191 191 SER N N 123.057 0.3 1 789 192 192 SER H H 8.806 0.003 1 790 192 192 SER CA C 56.054 0.3 1 791 192 192 SER CB C 65.314 0.3 1 792 192 192 SER N N 111.266 0.3 1 793 193 193 ARG C C 173.014 0.3 1 794 194 194 LEU H H 7.898 0.007 1 795 194 194 LEU C C 172.727 0.3 1 796 194 194 LEU CA C 52.617 0.124 1 797 194 194 LEU CB C 40.358 0.3 1 798 194 194 LEU N N 122.478 0.3 1 799 195 195 ARG H H 9.002 0.009 1 800 195 195 ARG C C 174.398 0.3 1 801 195 195 ARG CA C 53.863 0.192 1 802 195 195 ARG CB C 35.398 0.355 1 803 195 195 ARG N N 129.693 0.265 1 804 196 196 VAL H H 8.597 0.004 1 805 196 196 VAL C C 175.466 0.3 1 806 196 196 VAL CA C 57.602 0.179 1 807 196 196 VAL CB C 35.467 0.179 1 808 196 196 VAL N N 116.709 0.3 1 809 197 197 SER H H 8.59 0.01 1 810 197 197 SER C C 172.083 0.3 1 811 197 197 SER CA C 58.739 0.3 1 812 197 197 SER CB C 63.177 0.3 1 813 197 197 SER N N 115.588 0.3 1 814 198 198 ALA H H 8.216 0.001 1 815 198 198 ALA C C 178.713 0.3 1 816 198 198 ALA CA C 55.562 0.3 1 817 198 198 ALA CB C 18.634 0.3 1 818 198 198 ALA N N 121.329 0.3 1 819 199 199 THR H H 7.872 0.004 1 820 199 199 THR C C 175.631 0.3 1 821 199 199 THR CA C 64.383 0.077 1 822 199 199 THR CB C 68.346 0.025 1 823 199 199 THR N N 107.512 0.006 1 824 200 200 PHE H H 7.688 0.004 1 825 200 200 PHE CA C 61.04 0.3 1 826 200 200 PHE CB C 39.891 0.3 1 827 200 200 PHE N N 124.302 0.3 1 828 201 201 TRP C C 174.453 0.3 1 829 201 201 TRP CA C 58.685 0.3 1 830 201 201 TRP CB C 28.277 0.000 1 831 202 202 GLN H H 7.761 0.416 1 832 202 202 GLN C C 175.206 0.3 1 833 202 202 GLN CA C 54.109 0.137 1 834 202 202 GLN CB C 26.769 0.138 1 835 202 202 GLN N N 113.007 0.000 1 836 203 203 ASN H H 6.992 0.006 1 837 203 203 ASN CA C 48.986 0.3 1 838 203 203 ASN CB C 38.576 0.3 1 839 203 203 ASN N N 118.339 0.006 1 840 204 204 PRO C C 176.589 0.3 1 841 204 204 PRO CA C 62.465 0.3 1 842 204 204 PRO CB C 31.29 0.3 1 843 205 205 ARG H H 7.667 0.006 1 844 205 205 ARG C C 176.863 0.3 1 845 205 205 ARG CA C 55.424 0.027 1 846 205 205 ARG CB C 28.934 0.329 1 847 205 205 ARG N N 115.626 0.3 1 848 206 206 ASN H H 7.613 0.012 1 849 206 206 ASN C C 172.015 0.3 1 850 206 206 ASN CA C 52.347 0.09 1 851 206 206 ASN CB C 37.996 0.285 1 852 206 206 ASN N N 118.079 0.14 1 853 207 207 HIS H H 8.224 0.005 1 854 207 207 HIS C C 173.11 0.3 1 855 207 207 HIS CA C 54.977 0.09 1 856 207 207 HIS CB C 34.051 0.354 1 857 207 207 HIS N N 122.854 0.14 1 858 208 208 PHE H H 8.496 0.003 1 859 208 208 PHE C C 173.549 0.3 1 860 208 208 PHE CA C 55.872 0.246 1 861 208 208 PHE CB C 41.211 0.183 1 862 208 208 PHE N N 124.816 0.14 1 863 209 209 ARG H H 9.303 0.004 1 864 209 209 ARG C C 173.603 0.3 1 865 209 209 ARG CA C 54.21 0.065 1 866 209 209 ARG CB C 34.289 0.202 1 867 209 209 ARG N N 122.264 0.14 1 868 210 210 CYS H H 8.798 0.004 1 869 210 210 CYS C C 171.727 0.3 1 870 210 210 CYS CA C 52.109 0.115 1 871 210 210 CYS CB C 41.613 0.285 1 872 210 210 CYS N N 127.531 0.14 1 873 211 211 GLN H H 9.292 0.012 1 874 211 211 GLN C C 173.521 0.3 1 875 211 211 GLN CA C 54.155 0.278 1 876 211 211 GLN CB C 31.786 0.146 1 877 211 211 GLN N N 127.089 0.14 1 878 212 212 VAL H H 8.968 0.005 1 879 212 212 VAL C C 174.439 0.3 1 880 212 212 VAL CA C 60.643 0.071 1 881 212 212 VAL CB C 31.535 0.029 1 882 212 212 VAL N N 125.41 0.085 1 883 213 213 GLN H H 8.693 0.005 1 884 213 213 GLN C C 172.617 0.3 1 885 213 213 GLN CA C 54.959 0.328 1 886 213 213 GLN CB C 28.851 0.028 1 887 213 213 GLN N N 128.084 0.006 1 888 214 214 PHE H H 8.887 0.003 1 889 214 214 PHE C C 173.412 0.3 1 890 214 214 PHE CA C 54.603 0.027 1 891 214 214 PHE CB C 41.508 0.137 1 892 214 214 PHE N N 128.851 0.009 1 893 215 215 TYR H H 7.422 0.013 1 894 215 215 TYR C C 176.713 0.3 1 895 215 215 TYR CA C 57.588 0.3 1 896 215 215 TYR CB C 36.439 0.3 1 897 215 215 TYR N N 129.057 0.021 1 898 216 216 GLY H H 7.967 0.001 1 899 216 216 GLY C C 172.275 0.3 1 900 216 216 GLY CA C 43.59 0.3 1 901 216 216 GLY N N 104.786 0.3 1 902 217 217 LEU H H 8.321 0.005 1 903 217 217 LEU C C 176.14 0.052 1 904 217 217 LEU CA C 54.484 0.101 1 905 217 217 LEU CB C 41.384 0.15 1 906 217 217 LEU N N 122.641 0.3 1 907 218 218 SER H H 9.3 0.007 1 908 218 218 SER CA C 56.944 0.013 1 909 218 218 SER CB C 65.047 0.172 1 910 218 218 SER N N 116.083 0.174 1 911 219 219 GLU C C 177.014 0.3 1 912 220 220 ASN H H 8.123 0.002 1 913 220 220 ASN C C 175.658 0.3 1 914 220 220 ASN CA C 53.069 0.329 1 915 220 220 ASN CB C 38.111 0.11 1 916 220 220 ASN N N 113.894 0.001 1 917 221 221 ASP H H 7.277 0.006 1 918 221 221 ASP C C 176.028 0.3 1 919 221 221 ASP CA C 55.109 0.069 1 920 221 221 ASP CB C 41.74 0.041 1 921 221 221 ASP N N 120.722 0.3 1 922 222 222 GLU H H 8.676 0.006 1 923 222 222 GLU C C 175.507 0.3 1 924 222 222 GLU CA C 56.356 0.137 1 925 222 222 GLU CB C 29.673 0.302 1 926 222 222 GLU N N 123.88 0.3 1 927 223 223 TRP H H 8.682 0.004 1 928 223 223 TRP CA C 56.712 0.3 1 929 223 223 TRP CB C 32.138 0.3 1 930 223 223 TRP N N 122.728 0.3 1 931 224 224 THR C C 175.548 0.3 1 932 224 224 THR CA C 61.589 0.3 1 933 224 224 THR CB C 72.656 0.3 1 934 225 225 GLN H H 8.008 0.009 1 935 225 225 GLN CA C 58.739 0.3 1 936 225 225 GLN N N 115.133 0.3 1 937 226 226 ASP C C 176.713 0.3 1 938 226 226 ASP CA C 55.096 0.3 1 939 226 226 ASP CB C 39.536 0.3 1 940 227 227 ARG H H 7.706 0.007 1 941 227 227 ARG C C 174.905 0.3 1 942 227 227 ARG CA C 54.995 0.013 1 943 227 227 ARG CB C 30.545 0.168 1 944 227 227 ARG N N 117.135 0.139 1 945 228 228 ALA H H 8.522 0.005 1 946 228 228 ALA C C 177.315 0.3 1 947 228 228 ALA CA C 52.256 0.052 1 948 228 228 ALA CB C 18.016 0.175 1 949 228 228 ALA N N 125.166 0.14 1 950 229 229 LYS H H 8.364 0.004 1 951 229 229 LYS CA C 53.369 0.3 1 952 229 229 LYS CB C 32.611 0.171 1 953 229 229 LYS N N 124.771 0.14 1 954 230 230 PRO C C 174.494 0.3 1 955 230 230 PRO CA C 61.424 0.3 1 956 230 230 PRO CB C 30.085 0.3 1 957 231 231 VAL H H 7.626 0.004 1 958 231 231 VAL C C 175.505 0.327 1 959 231 231 VAL CA C 60.16 0.17 1 960 231 231 VAL CB C 32.846 0.142 1 961 231 231 VAL N N 116.828 0.138 1 962 232 232 THR H H 7.559 0.01 1 963 232 232 THR C C 174.453 0.3 1 964 232 232 THR CA C 63.506 0.3 1 965 232 232 THR CB C 69.228 0.15 1 966 232 232 THR N N 118.242 0.153 1 967 233 233 GLN H H 8.692 0.009 1 968 233 233 GLN C C 172.056 0.3 1 969 233 233 GLN CA C 54.465 0.194 1 970 233 233 GLN CB C 32.115 0.203 1 971 233 233 GLN N N 122.123 0.156 1 972 234 234 ILE H H 8.415 0.006 1 973 234 234 ILE C C 175.879 0.077 1 974 234 234 ILE CA C 59.862 0.083 1 975 234 234 ILE CB C 38.855 0.14 1 976 234 234 ILE N N 120.79 0.137 1 977 235 235 VAL H H 8.787 0.004 1 978 235 235 VAL C C 174.44 0.088 1 979 235 235 VAL CA C 61.072 0.12 1 980 235 235 VAL CB C 33.157 0.342 1 981 235 235 VAL N N 129.895 0.134 1 982 236 236 SER H H 8.571 0.006 1 983 236 236 SER C C 172.727 0.3 1 984 236 236 SER CA C 56.584 0.091 1 985 236 236 SER CB C 66.853 0.184 1 986 236 236 SER N N 120.403 0.24 1 987 237 237 ALA H H 8.458 0.012 1 988 237 237 ALA C C 175.014 0.3 1 989 237 237 ALA CA C 51.507 0.054 1 990 237 237 ALA CB C 22.18 0.175 1 991 237 237 ALA N N 122.565 0.168 1 992 238 238 GLU H H 8.547 0.004 1 993 238 238 GLU C C 174.042 0.3 1 994 238 238 GLU CA C 54.1 0.051 1 995 238 238 GLU CB C 33.686 0.148 1 996 238 238 GLU N N 117.239 0.14 1 997 239 239 ALA H H 9.13 0.005 1 998 239 239 ALA C C 172.152 0.3 1 999 239 239 ALA CA C 51.781 0.078 1 1000 239 239 ALA CB C 21.997 0.142 1 1001 239 239 ALA N N 121.976 0.14 1 1002 240 240 TRP H H 8.574 0.005 1 1003 240 240 TRP C C 175.795 0.3 1 1004 240 240 TRP CA C 56.657 0.3 1 1005 240 240 TRP CB C 31.604 0.143 1 1006 240 240 TRP N N 122.07 0.14 1 1007 241 241 GLY H H 8.5 0.007 1 1008 241 241 GLY C C 172.275 0.3 1 1009 241 241 GLY CA C 45.233 0.028 1 1010 241 241 GLY N N 105.258 0.3 1 1011 242 242 ARG H H 5.921 0.007 1 1012 242 242 ARG C C 174.658 0.3 1 1013 242 242 ARG CA C 54.721 0.052 1 1014 242 242 ARG CB C 32.225 0.159 1 1015 242 242 ARG N N 116.182 0.148 1 1016 243 243 ALA H H 8.436 0.007 1 1017 243 243 ALA C C 176.439 0.3 1 1018 243 243 ALA CA C 51.561 0.3 1 1019 243 243 ALA CB C 18.966 0.14 1 1020 243 243 ALA N N 126.381 0.137 1 1021 244 244 ASP H H 7.818 0.003 1 1022 244 244 ASP CA C 55.159 0.103 1 1023 244 244 ASP CB C 41.925 0.171 1 1024 244 244 ASP N N 124.433 0.133 1 stop_ save_