data_17358 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the third Immunoglobulin-like domain of nectin-1 ; _BMRB_accession_number 17358 _BMRB_flat_file_name bmr17358.str _Entry_type original _Submission_date 2010-12-13 _Accession_date 2010-12-13 _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 Clausen Ole . . 2 Poulsen Flemming M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 307 "13C chemical shifts" 170 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-15 original author . stop_ _Original_release_date 2012-02-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the third Immunoglobulin-like domain of nectin-1' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Clausen Ole . . 2 Poulsen Flemming M. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name nectin-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label nectin-1 $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10599.844 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; LNVQYEPEVTIEGFDGNWYL QRTDVKLTCKADANPPATEY HWTTLNGSLPKGVEAQNRTL FFRGPITYSLAGTYICEATN PIGTRSGQVEVNITH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 241 LEU 2 242 ASN 3 243 VAL 4 244 GLN 5 245 TYR 6 246 GLU 7 247 PRO 8 248 GLU 9 249 VAL 10 250 THR 11 251 ILE 12 252 GLU 13 253 GLY 14 254 PHE 15 255 ASP 16 256 GLY 17 257 ASN 18 258 TRP 19 259 TYR 20 260 LEU 21 261 GLN 22 262 ARG 23 263 THR 24 264 ASP 25 265 VAL 26 266 LYS 27 267 LEU 28 268 THR 29 269 CYS 30 270 LYS 31 271 ALA 32 272 ASP 33 273 ALA 34 274 ASN 35 275 PRO 36 276 PRO 37 277 ALA 38 278 THR 39 279 GLU 40 280 TYR 41 281 HIS 42 282 TRP 43 283 THR 44 284 THR 45 285 LEU 46 286 ASN 47 287 GLY 48 288 SER 49 289 LEU 50 290 PRO 51 291 LYS 52 292 GLY 53 293 VAL 54 294 GLU 55 295 ALA 56 296 GLN 57 297 ASN 58 298 ARG 59 299 THR 60 300 LEU 61 301 PHE 62 302 PHE 63 303 ARG 64 304 GLY 65 305 PRO 66 306 ILE 67 307 THR 68 308 TYR 69 309 SER 70 310 LEU 71 311 ALA 72 312 GLY 73 313 THR 74 314 TYR 75 315 ILE 76 316 CYS 77 317 GLU 78 318 ALA 79 319 THR 80 320 ASN 81 321 PRO 82 322 ILE 83 323 GLY 84 324 THR 85 325 ARG 86 326 SER 87 327 GLY 88 328 GLN 89 329 VAL 90 330 GLU 91 331 VAL 92 332 ASN 93 333 ILE 94 334 THR 95 335 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2L7J "Solution Structure Of The Third Immunoglobulin-Like Domain Of Nectin-1" 100.00 95 100.00 100.00 1.55e-63 GB AAF60333 "nectin-1 delta [Mus musculus]" 98.95 515 100.00 100.00 2.14e-58 GB AAF76195 "nectin-1 alpha [Mus musculus]" 98.95 516 100.00 100.00 2.13e-58 GB AAG22808 "nectin-1 [Mus musculus]" 98.95 515 100.00 100.00 2.14e-58 GB AAG30283 "herpesvirus entry mediator C [Mesocricetus auratus]" 100.00 295 97.89 97.89 5.82e-60 GB AAH60694 "Poliovirus receptor-related 1 [Mus musculus]" 98.95 515 100.00 100.00 2.21e-58 REF NP_001093946 "poliovirus receptor-related protein 1 precursor [Rattus norvegicus]" 98.95 515 98.94 98.94 1.06e-57 REF NP_067399 "nectin-1 precursor [Mus musculus]" 98.95 515 100.00 100.00 2.21e-58 REF XP_003513871 "PREDICTED: poliovirus receptor-related protein 1 [Cricetulus griseus]" 98.95 546 98.94 98.94 2.00e-57 REF XP_004667415 "PREDICTED: nectin-1 [Jaculus jaculus]" 98.95 515 97.87 98.94 1.33e-57 REF XP_005069470 "PREDICTED: nectin-1 [Mesocricetus auratus]" 98.95 521 98.94 98.94 5.13e-58 SP Q9JKF6 "RecName: Full=Nectin-1; AltName: Full=Herpes virus entry mediator C; Short=Herpesvirus entry mediator C; Short=HveC; AltName: F" 98.95 515 100.00 100.00 2.21e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity Mouse 10090 Eukaryota Metazoa Mus musculus C57BL/6 Pvrl1 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 $entity 'recombinant technology' . Pichia pastoris KM71H pPICZalpha 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 $entity 1.0 mM '[U-13C; U-15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 '% v/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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_PRONTO _Saveframe_category software _Name PRONTO _Version . loop_ _Vendor _Address _Electronic_address 'Kjur, Andersen and Poulsen' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 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_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 0.06 . M pH 6.5 . 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 0.0 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 external 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 HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' 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 nectin-1 _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 1 241 1 LEU H H 8.28 . 1 2 241 1 LEU CA C 55.46 . 1 3 241 1 LEU CB C 42.47 . 1 4 241 1 LEU N N 122.78 . 1 5 242 2 ASN H H 8.51 . 1 6 242 2 ASN HA H 4.18 . 1 7 242 2 ASN HB2 H 1.92 . 1 8 242 2 ASN CA C 53.15 . 1 9 242 2 ASN CB C 38.66 . 1 10 242 2 ASN N N 120.24 . 1 11 243 3 VAL H H 7.93 . 1 12 243 3 VAL HA H 4.11 . 1 13 243 3 VAL HB H 2.12 . 1 14 243 3 VAL HG1 H 0.96 . 2 15 243 3 VAL CA C 62.52 . 1 16 243 3 VAL CB C 32.98 . 1 17 243 3 VAL N N 120.11 . 1 18 244 4 GLN H H 8.44 . 1 19 244 4 GLN HA H 4.42 . 1 20 244 4 GLN HB3 H 1.91 . 1 21 244 4 GLN CA C 55.53 . 1 22 244 4 GLN CB C 29.98 . 1 23 244 4 GLN N N 123.75 . 1 24 245 5 TYR H H 8.97 . 1 25 245 5 TYR HA H 4.79 . 1 26 245 5 TYR HB2 H 3.05 . 2 27 245 5 TYR HB3 H 3.18 . 2 28 245 5 TYR CA C 56.60 . 1 29 245 5 TYR CB C 39.12 . 1 30 245 5 TYR N N 117.55 . 1 31 246 6 GLU H H 9.20 . 1 32 246 6 GLU HA H 4.31 . 1 33 246 6 GLU HB2 H 1.78 . 1 34 246 6 GLU HG3 H 2.17 . 2 35 246 6 GLU CA C 54.92 . 1 36 246 6 GLU CB C 27.72 . 1 37 246 6 GLU N N 121.01 . 1 38 247 7 PRO CA C 63.25 . 1 39 247 7 PRO CB C 33.12 . 1 40 248 8 GLU H H 8.88 . 1 41 248 8 GLU HA H 4.52 . 1 42 248 8 GLU HB2 H 2.07 . 1 43 248 8 GLU HG3 H 2.26 . 2 44 248 8 GLU CA C 55.52 . 1 45 248 8 GLU CB C 30.71 . 1 46 248 8 GLU N N 122.83 . 1 47 249 9 VAL H H 8.89 . 1 48 249 9 VAL HA H 4.71 . 1 49 249 9 VAL HB H 1.55 . 1 50 249 9 VAL HG1 H 0.81 . 1 51 249 9 VAL CA C 63.14 . 1 52 249 9 VAL CB C 33.82 . 1 53 249 9 VAL N N 129.32 . 1 54 250 10 THR H H 9.16 . 1 55 250 10 THR HA H 4.58 . 1 56 250 10 THR HB H 4.06 . 1 57 250 10 THR HG2 H 1.20 . 1 58 250 10 THR CA C 60.84 . 1 59 250 10 THR CB C 72.34 . 1 60 250 10 THR N N 121.20 . 1 61 251 11 ILE H H 8.57 . 1 62 251 11 ILE HA H 5.00 . 1 63 251 11 ILE HB H 1.63 . 1 64 251 11 ILE HG2 H 1.13 . 1 65 251 11 ILE CA C 60.07 . 1 66 251 11 ILE CB C 40.37 . 1 67 251 11 ILE N N 121.52 . 1 68 252 12 GLU H H 9.19 . 1 69 252 12 GLU HA H 4.87 . 1 70 252 12 GLU HB2 H 2.08 . 1 71 252 12 GLU HB3 H 1.92 . 1 72 252 12 GLU HG2 H 2.20 . 1 73 252 12 GLU CA C 54.76 . 1 74 252 12 GLU CB C 33.35 . 1 75 252 12 GLU N N 128.02 . 1 76 254 14 PHE H H 8.60 . 1 77 254 14 PHE HA H 4.50 . 1 78 254 14 PHE HB2 H 2.88 . 2 79 254 14 PHE HB3 H 2.21 . 2 80 254 14 PHE CA C 58.02 . 1 81 254 14 PHE CB C 38.36 . 1 82 254 14 PHE N N 121.75 . 1 83 255 15 ASP H H 6.87 . 1 84 255 15 ASP HA H 4.47 . 1 85 255 15 ASP CA C 52.71 . 1 86 255 15 ASP CB C 38.25 . 1 87 255 15 ASP N N 127.25 . 1 88 257 17 ASN H H 8.29 . 1 89 257 17 ASN HA H 5.04 . 1 90 257 17 ASN HB2 H 2.22 . 1 91 257 17 ASN HB3 H 2.81 . 1 92 257 17 ASN CA C 51.54 . 1 93 257 17 ASN CB C 39.24 . 1 94 257 17 ASN N N 119.50 . 1 95 258 18 TRP H H 9.23 . 1 96 258 18 TRP HA H 4.51 . 1 97 258 18 TRP HB3 H 3.36 . 2 98 258 18 TRP CA C 57.21 . 1 99 258 18 TRP CB C 26.96 . 1 100 258 18 TRP N N 127.67 . 1 101 259 19 TYR H H 6.19 . 1 102 259 19 TYR HA H 5.17 . 1 103 259 19 TYR HB2 H 2.46 . 1 104 259 19 TYR HB3 H 2.70 . 1 105 259 19 TYR CA C 53.01 . 1 106 259 19 TYR CB C 39.80 . 1 107 259 19 TYR N N 118.31 . 1 108 260 20 LEU H H 7.74 . 1 109 260 20 LEU HA H 3.54 . 1 110 260 20 LEU HB2 H 1.42 . 1 111 260 20 LEU HB3 H 1.65 . 1 112 260 20 LEU HD1 H 0.78 . 2 113 260 20 LEU CA C 56.32 . 1 114 260 20 LEU CB C 42.51 . 1 115 260 20 LEU N N 117.47 . 1 116 261 21 GLN H H 8.47 . 1 117 261 21 GLN HA H 3.63 . 1 118 261 21 GLN HB3 H 2.32 . 2 119 261 21 GLN CA C 58.34 . 1 120 261 21 GLN CB C 26.88 . 1 121 261 21 GLN N N 111.38 . 1 122 262 22 ARG H H 8.01 . 1 123 262 22 ARG HA H 3.86 . 1 124 262 22 ARG CA C 58.32 . 1 125 262 22 ARG CB C 29.37 . 1 126 262 22 ARG N N 123.04 . 1 127 263 23 THR H H 7.92 . 1 128 263 23 THR HA H 4.68 . 1 129 263 23 THR HB H 4.10 . 1 130 263 23 THR HG2 H 1.01 . 1 131 263 23 THR CA C 60.12 . 1 132 263 23 THR CB C 71.52 . 1 133 263 23 THR N N 114.27 . 1 134 264 24 ASP H H 8.69 . 1 135 264 24 ASP HA H 4.39 . 1 136 264 24 ASP HB2 H 2.81 . 1 137 264 24 ASP HB3 H 2.69 . 1 138 264 24 ASP CA C 55.49 . 1 139 264 24 ASP N N 116.35 . 1 140 265 25 VAL H H 7.24 . 1 141 265 25 VAL HA H 4.19 . 1 142 265 25 VAL HB H 1.24 . 1 143 265 25 VAL HG1 H -0.35 . 2 144 265 25 VAL HG2 H -0.77 . 2 145 265 25 VAL CA C 60.80 . 1 146 265 25 VAL CB C 33.11 . 1 147 265 25 VAL N N 112.32 . 1 148 266 26 LYS H H 8.12 . 1 149 266 26 LYS HA H 5.23 . 1 150 266 26 LYS HB2 H 1.69 . 1 151 266 26 LYS HB3 H 1.28 . 1 152 266 26 LYS HG3 H 1.02 . 2 153 266 26 LYS CA C 55.19 . 1 154 266 26 LYS CB C 35.71 . 1 155 266 26 LYS N N 117.74 . 1 156 267 27 LEU H H 8.55 . 1 157 267 27 LEU HA H 5.42 . 1 158 267 27 LEU HB2 H 1.44 . 1 159 267 27 LEU HD1 H 0.57 . 2 160 267 27 LEU CA C 52.73 . 1 161 267 27 LEU CB C 45.79 . 1 162 267 27 LEU N N 117.68 . 1 163 268 28 THR H H 9.23 . 1 164 268 28 THR HA H 5.05 . 1 165 268 28 THR HB H 3.85 . 1 166 268 28 THR HG2 H 1.07 . 1 167 268 28 THR CA C 61.75 . 1 168 268 28 THR CB C 70.97 . 1 169 268 28 THR N N 115.53 . 1 170 269 29 CYS H H 9.50 . 1 171 269 29 CYS HA H 4.74 . 1 172 269 29 CYS HB2 H 2.87 . 1 173 269 29 CYS HB3 H 3.28 . 1 174 269 29 CYS CA C 55.31 . 1 175 269 29 CYS CB C 42.28 . 1 176 269 29 CYS N N 127.63 . 1 177 270 30 LYS H H 9.17 . 1 178 270 30 LYS HA H 4.53 . 1 179 270 30 LYS HB2 H 1.66 . 1 180 270 30 LYS HB3 H 1.82 . 1 181 270 30 LYS HG3 H 1.25 . 2 182 270 30 LYS CA C 55.28 . 1 183 270 30 LYS CB C 33.83 . 1 184 270 30 LYS N N 127.91 . 1 185 271 31 ALA H H 8.76 . 1 186 271 31 ALA HA H 5.15 . 1 187 271 31 ALA HB H 1.09 . 1 188 271 31 ALA CA C 49.72 . 1 189 271 31 ALA CB C 21.48 . 1 190 271 31 ALA N N 125.52 . 1 191 272 32 ASP H H 8.66 . 1 192 272 32 ASP HA H 4.83 . 1 193 272 32 ASP HB2 H 2.72 . 1 194 272 32 ASP HB3 H 2.94 . 1 195 272 32 ASP CA C 53.57 . 1 196 272 32 ASP N N 126.60 . 1 197 273 33 ALA H H 7.80 . 1 198 273 33 ALA HA H 4.05 . 1 199 273 33 ALA HB H 1.10 . 1 200 273 33 ALA CA C 51.31 . 1 201 273 33 ALA CB C 22.75 . 1 202 273 33 ALA N N 127.28 . 1 203 274 34 ASN H H 6.07 . 1 204 274 34 ASN HA H 4.47 . 1 205 274 34 ASN HB2 H 2.25 . 1 206 274 34 ASN HB3 H 2.42 . 1 207 274 34 ASN CA C 50.48 . 1 208 274 34 ASN CB C 41.57 . 1 209 274 34 ASN N N 115.45 . 1 210 276 36 PRO CA C 63.65 . 1 211 276 36 PRO CB C 32.10 . 1 212 277 37 ALA H H 8.60 . 1 213 277 37 ALA HA H 4.10 . 1 214 277 37 ALA HB H 0.89 . 1 215 277 37 ALA CA C 52.39 . 1 216 277 37 ALA CB C 17.72 . 1 217 277 37 ALA N N 122.16 . 1 218 278 38 THR H H 8.45 . 1 219 278 38 THR HA H 4.57 . 1 220 278 38 THR HG2 H 1.18 . 1 221 278 38 THR CA C 61.57 . 1 222 278 38 THR CB C 69.83 . 1 223 278 38 THR N N 111.37 . 1 224 279 39 GLU H H 7.04 . 1 225 279 39 GLU HA H 4.84 . 1 226 279 39 GLU HB2 H 1.93 . 2 227 279 39 GLU HB3 H 1.75 . 2 228 279 39 GLU HG2 H 2.15 . 1 229 279 39 GLU CA C 55.37 . 1 230 279 39 GLU CB C 33.01 . 1 231 279 39 GLU N N 120.60 . 1 232 280 40 TYR H H 8.61 . 1 233 280 40 TYR HA H 4.98 . 1 234 280 40 TYR HB2 H 2.33 . 1 235 280 40 TYR HB3 H 2.57 . 1 236 280 40 TYR CA C 57.00 . 1 237 280 40 TYR CB C 41.75 . 1 238 280 40 TYR N N 121.43 . 1 239 281 41 HIS H H 9.09 . 1 240 281 41 HIS HA H 5.12 . 1 241 281 41 HIS HB3 H 2.98 . 2 242 281 41 HIS CA C 54.81 . 1 243 281 41 HIS CB C 33.18 . 1 244 281 41 HIS N N 123.15 . 1 245 282 42 TRP H H 8.88 . 1 246 282 42 TRP CA C 55.84 . 1 247 282 42 TRP CB C 33.07 . 1 248 282 42 TRP N N 126.20 . 1 249 283 43 THR H H 9.29 . 1 250 283 43 THR HA H 4.42 . 1 251 283 43 THR HB H 4.14 . 1 252 283 43 THR HG2 H 1.18 . 1 253 283 43 THR CA C 59.97 . 1 254 283 43 THR CB C 70.21 . 1 255 283 43 THR N N 115.00 . 1 256 284 44 THR H H 8.27 . 1 257 284 44 THR HA H 5.35 . 1 258 284 44 THR HB H 4.32 . 1 259 284 44 THR CA C 59.84 . 1 260 284 44 THR CB C 72.96 . 1 261 284 44 THR N N 108.55 . 1 262 285 45 LEU H H 7.98 . 1 263 285 45 LEU HA H 4.09 . 1 264 285 45 LEU HB2 H 1.62 . 1 265 285 45 LEU CA C 57.30 . 1 266 285 45 LEU CB C 42.21 . 1 267 285 45 LEU N N 121.01 . 1 268 286 46 ASN H H 7.77 . 1 269 286 46 ASN HA H 4.26 . 1 270 286 46 ASN HB2 H 2.79 . 1 271 286 46 ASN CA C 53.33 . 1 272 286 46 ASN CB C 38.99 . 1 273 286 46 ASN N N 114.01 . 1 274 287 47 GLY H H 7.72 . 1 275 287 47 GLY HA2 H 4.30 . 1 276 287 47 GLY HA3 H 3.72 . 1 277 287 47 GLY CA C 45.66 . 1 278 287 47 GLY N N 108.07 . 1 279 288 48 SER H H 7.55 . 1 280 288 48 SER HA H 4.52 . 1 281 288 48 SER CA C 57.02 . 1 282 288 48 SER CB C 65.16 . 1 283 288 48 SER N N 112.93 . 1 284 289 49 LEU H H 8.82 . 1 285 289 49 LEU CA C 52.75 . 1 286 289 49 LEU CB C 41.69 . 1 287 289 49 LEU N N 123.24 . 1 288 290 50 PRO CA C 62.23 . 1 289 290 50 PRO CB C 32.26 . 1 290 291 51 LYS H H 8.25 . 1 291 291 51 LYS HA H 4.04 . 1 292 291 51 LYS HB2 H 1.72 . 1 293 291 51 LYS HG3 H 1.51 . 2 294 291 51 LYS CA C 57.88 . 1 295 291 51 LYS CB C 32.26 . 1 296 291 51 LYS N N 120.46 . 1 297 293 53 VAL H H 7.29 . 1 298 293 53 VAL HA H 4.52 . 1 299 293 53 VAL HB H 1.73 . 1 300 293 53 VAL HG1 H 0.55 . 2 301 293 53 VAL HG2 H -0.02 . 2 302 293 53 VAL CA C 60.68 . 1 303 293 53 VAL CB C 32.09 . 1 304 293 53 VAL N N 118.47 . 1 305 294 54 GLU H H 8.74 . 1 306 294 54 GLU HA H 4.51 . 1 307 294 54 GLU HB2 H 1.90 . 1 308 294 54 GLU HB3 H 1.77 . 1 309 294 54 GLU HG2 H 2.14 . 1 310 294 54 GLU HG3 H 2.02 . 1 311 294 54 GLU CA C 54.74 . 1 312 294 54 GLU CB C 33.93 . 1 313 294 54 GLU N N 125.25 . 1 314 295 55 ALA H H 8.95 . 1 315 295 55 ALA HA H 4.50 . 1 316 295 55 ALA HB H 1.43 . 1 317 295 55 ALA CA C 51.92 . 1 318 295 55 ALA CB C 20.07 . 1 319 295 55 ALA N N 129.38 . 1 320 296 56 GLN H H 9.25 . 1 321 296 56 GLN HA H 4.59 . 1 322 296 56 GLN HB3 H 2.02 . 1 323 296 56 GLN CA C 54.36 . 1 324 296 56 GLN CB C 29.09 . 1 325 296 56 GLN N N 125.71 . 1 326 298 58 ARG H H 8.30 . 1 327 298 58 ARG HA H 4.26 . 1 328 298 58 ARG CA C 58.32 . 1 329 298 58 ARG CB C 29.51 . 1 330 298 58 ARG N N 121.02 . 1 331 299 59 THR H H 8.08 . 1 332 299 59 THR HA H 4.99 . 1 333 299 59 THR HB H 3.66 . 1 334 299 59 THR HG2 H 0.31 . 1 335 299 59 THR CA C 62.31 . 1 336 299 59 THR CB C 70.52 . 1 337 299 59 THR N N 118.79 . 1 338 300 60 LEU H H 8.98 . 1 339 300 60 LEU HA H 4.10 . 1 340 300 60 LEU HB2 H 0.68 . 1 341 300 60 LEU HG H 0.09 . 1 342 300 60 LEU HD2 H -1.19 . 1 343 300 60 LEU CA C 52.85 . 1 344 300 60 LEU CB C 42.44 . 1 345 300 60 LEU N N 128.40 . 1 346 301 61 PHE H H 8.76 . 1 347 301 61 PHE HA H 4.45 . 1 348 301 61 PHE HB2 H 2.82 . 1 349 301 61 PHE CA C 58.18 . 1 350 301 61 PHE CB C 40.80 . 1 351 301 61 PHE N N 123.95 . 1 352 302 62 PHE H H 7.83 . 1 353 302 62 PHE HA H 4.35 . 1 354 302 62 PHE HB2 H 2.48 . 1 355 302 62 PHE HB3 H 2.85 . 1 356 302 62 PHE CA C 57.15 . 1 357 302 62 PHE CB C 36.93 . 1 358 302 62 PHE N N 124.71 . 1 359 303 63 ARG H H 8.20 . 1 360 303 63 ARG HA H 4.11 . 1 361 303 63 ARG HB2 H 1.79 . 1 362 303 63 ARG HG2 H 1.47 . 1 363 303 63 ARG HG3 H 1.53 . 1 364 303 63 ARG HD2 H 2.99 . 1 365 303 63 ARG CA C 56.07 . 1 366 303 63 ARG CB C 30.10 . 1 367 303 63 ARG N N 122.41 . 1 368 304 64 GLY H H 8.47 . 1 369 304 64 GLY HA2 H 3.95 . 1 370 304 64 GLY HA3 H 4.17 . 1 371 304 64 GLY CA C 44.01 . 1 372 304 64 GLY N N 110.64 . 1 373 305 65 PRO CA C 61.58 . 1 374 305 65 PRO CB C 32.11 . 1 375 306 66 ILE H H 8.48 . 1 376 306 66 ILE HA H 3.70 . 1 377 306 66 ILE HB H 1.89 . 1 378 306 66 ILE HG2 H 0.61 . 1 379 306 66 ILE CA C 62.38 . 1 380 306 66 ILE CB C 36.59 . 1 381 306 66 ILE N N 121.67 . 1 382 307 67 THR H H 6.53 . 1 383 307 67 THR HA H 4.53 . 1 384 307 67 THR HB H 1.17 . 1 385 307 67 THR CA C 59.26 . 1 386 307 67 THR CB C 72.09 . 1 387 307 67 THR N N 114.45 . 1 388 308 68 TYR H H 8.43 . 1 389 308 68 TYR HA H 4.23 . 1 390 308 68 TYR CA C 62.09 . 1 391 308 68 TYR CB C 37.86 . 1 392 308 68 TYR N N 118.71 . 1 393 310 70 LEU H H 7.45 . 1 394 310 70 LEU HA H 4.41 . 1 395 310 70 LEU HB3 H 1.91 . 1 396 310 70 LEU HG H 1.13 . 1 397 310 70 LEU CA C 54.62 . 1 398 310 70 LEU CB C 42.35 . 1 399 310 70 LEU N N 118.10 . 1 400 311 71 ALA H H 7.59 . 1 401 311 71 ALA HA H 4.12 . 1 402 311 71 ALA HB H 1.68 . 1 403 311 71 ALA CA C 53.33 . 1 404 311 71 ALA CB C 19.71 . 1 405 311 71 ALA N N 122.21 . 1 406 312 72 GLY H H 8.32 . 1 407 312 72 GLY HA2 H 3.90 . 1 408 312 72 GLY HA3 H 4.21 . 1 409 312 72 GLY CA C 44.99 . 1 410 312 72 GLY N N 108.74 . 1 411 313 73 THR H H 8.52 . 1 412 313 73 THR HA H 5.06 . 1 413 313 73 THR HB H 3.83 . 1 414 313 73 THR HG2 H 0.93 . 1 415 313 73 THR CA C 62.28 . 1 416 313 73 THR CB C 69.52 . 1 417 313 73 THR N N 118.11 . 1 418 314 74 TYR H H 8.80 . 1 419 314 74 TYR HA H 4.66 . 1 420 314 74 TYR HB3 H 2.75 . 1 421 314 74 TYR CA C 58.47 . 1 422 314 74 TYR CB C 40.90 . 1 423 314 74 TYR N N 126.58 . 1 424 315 75 ILE H H 8.87 . 1 425 315 75 ILE HA H 4.72 . 1 426 315 75 ILE HB H 1.38 . 1 427 315 75 ILE CA C 60.07 . 1 428 315 75 ILE CB C 41.80 . 1 429 315 75 ILE N N 121.94 . 1 430 316 76 CYS H H 8.45 . 1 431 316 76 CYS HA H 4.46 . 1 432 316 76 CYS HB2 H 1.64 . 1 433 316 76 CYS HB3 H 2.09 . 1 434 316 76 CYS CA C 52.02 . 1 435 316 76 CYS CB C 44.46 . 1 436 316 76 CYS N N 123.92 . 1 437 317 77 GLU H H 9.12 . 1 438 317 77 GLU HA H 4.70 . 1 439 317 77 GLU HB2 H 1.59 . 1 440 317 77 GLU HB3 H 1.82 . 1 441 317 77 GLU HG3 H 1.98 . 2 442 317 77 GLU CA C 54.30 . 1 443 317 77 GLU CB C 32.09 . 1 444 317 77 GLU N N 126.06 . 1 445 318 78 ALA H H 8.99 . 1 446 318 78 ALA HA H 5.05 . 1 447 318 78 ALA HB H 0.69 . 1 448 318 78 ALA CA C 49.73 . 1 449 318 78 ALA CB C 23.03 . 1 450 318 78 ALA N N 128.39 . 1 451 319 79 THR H H 8.26 . 1 452 319 79 THR HA H 4.97 . 1 453 319 79 THR HB H 3.59 . 1 454 319 79 THR HG2 H 1.02 . 1 455 319 79 THR CA C 62.10 . 1 456 319 79 THR CB C 72.02 . 1 457 319 79 THR N N 118.02 . 1 458 320 80 ASN H H 8.87 . 1 459 320 80 ASN HA H 5.06 . 1 460 320 80 ASN CA C 50.59 . 1 461 320 80 ASN CB C 40.99 . 1 462 320 80 ASN N N 130.43 . 1 463 321 81 PRO CA C 65.38 . 1 464 321 81 PRO CB C 32.49 . 1 465 322 82 ILE H H 7.00 . 1 466 322 82 ILE HA H 4.05 . 1 467 322 82 ILE HB H 1.96 . 1 468 322 82 ILE HG12 H 1.13 . 1 469 322 82 ILE HG13 H 1.26 . 1 470 322 82 ILE HG2 H 0.93 . 1 471 322 82 ILE CA C 59.85 . 1 472 322 82 ILE CB C 36.76 . 1 473 322 82 ILE N N 113.35 . 1 474 323 83 GLY H H 7.87 . 1 475 323 83 GLY HA2 H 4.20 . 1 476 323 83 GLY HA3 H 4.13 . 1 477 323 83 GLY CA C 46.31 . 1 478 323 83 GLY N N 107.06 . 1 479 324 84 THR H H 8.27 . 1 480 324 84 THR HA H 5.28 . 1 481 324 84 THR HB H 3.65 . 1 482 324 84 THR HG2 H 0.95 . 1 483 324 84 THR CA C 61.55 . 1 484 324 84 THR CB C 71.41 . 1 485 324 84 THR N N 116.16 . 1 486 325 85 ARG H H 8.63 . 1 487 325 85 ARG HA H 4.72 . 1 488 325 85 ARG HB2 H 1.81 . 1 489 325 85 ARG HG2 H 1.41 . 1 490 325 85 ARG HG3 H 1.96 . 1 491 325 85 ARG HD2 H 3.52 . 2 492 325 85 ARG HD3 H 3.34 . 2 493 325 85 ARG CA C 53.56 . 1 494 325 85 ARG CB C 35.52 . 1 495 325 85 ARG N N 125.94 . 1 496 326 86 SER H H 8.40 . 1 497 326 86 SER HA H 5.88 . 1 498 326 86 SER HB2 H 3.69 . 1 499 326 86 SER HB3 H 3.62 . 1 500 326 86 SER CA C 56.28 . 1 501 326 86 SER CB C 67.60 . 1 502 326 86 SER N N 113.10 . 1 503 327 87 GLY H H 8.75 . 1 504 327 87 GLY HA2 H 3.37 . 1 505 327 87 GLY HA3 H 4.52 . 1 506 327 87 GLY CA C 44.28 . 1 507 327 87 GLY N N 109.15 . 1 508 328 88 GLN H H 8.61 . 1 509 328 88 GLN HA H 5.82 . 1 510 328 88 GLN HB2 H 1.70 . 2 511 328 88 GLN HB3 H 2.02 . 2 512 328 88 GLN HG3 H 2.20 . 2 513 328 88 GLN CA C 54.02 . 1 514 328 88 GLN CB C 33.94 . 1 515 328 88 GLN N N 114.85 . 1 516 329 89 VAL H H 8.95 . 1 517 329 89 VAL HA H 4.54 . 1 518 329 89 VAL HB H 2.02 . 1 519 329 89 VAL HG1 H 0.96 . 1 520 329 89 VAL HG2 H 0.87 . 1 521 329 89 VAL CA C 60.22 . 1 522 329 89 VAL CB C 35.69 . 1 523 329 89 VAL N N 118.79 . 1 524 330 90 GLU H H 8.35 . 1 525 330 90 GLU HA H 4.55 . 1 526 330 90 GLU HB2 H 1.99 . 1 527 330 90 GLU HB3 H 1.80 . 1 528 330 90 GLU CA C 55.36 . 1 529 330 90 GLU CB C 35.68 . 1 530 330 90 GLU N N 128.03 . 1 531 331 91 VAL H H 8.91 . 1 532 331 91 VAL HB H 2.48 . 1 533 331 91 VAL HG1 H 0.21 . 1 534 331 91 VAL HG2 H 0.34 . 1 535 331 91 VAL CA C 61.92 . 1 536 331 91 VAL CB C 33.06 . 1 537 331 91 VAL N N 126.61 . 1 538 332 92 ASN H H 6.53 . 1 539 332 92 ASN HA H 4.99 . 1 540 332 92 ASN HB2 H 2.70 . 1 541 332 92 ASN CA C 51.83 . 1 542 332 92 ASN CB C 41.63 . 1 543 332 92 ASN N N 125.41 . 1 544 333 93 ILE H H 8.73 . 1 545 333 93 ILE HA H 4.95 . 1 546 333 93 ILE HB H 2.08 . 1 547 333 93 ILE HG13 H 1.58 . 1 548 333 93 ILE HG2 H 0.63 . 1 549 333 93 ILE CA C 58.23 . 1 550 333 93 ILE CB C 38.14 . 1 551 333 93 ILE N N 124.52 . 1 552 334 94 THR H H 8.12 . 1 553 334 94 THR HA H 4.75 . 1 554 334 94 THR HB H 4.27 . 1 555 334 94 THR HG2 H 1.24 . 1 556 334 94 THR CA C 59.77 . 1 557 334 94 THR CB C 70.82 . 1 558 334 94 THR N N 118.83 . 1 559 335 95 HIS H H 8.52 . 1 560 335 95 HIS CA C 57.95 . 1 561 335 95 HIS N N 120.53 . 1 stop_ save_