data_16813 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the parkin Ubl domain in complex with the endophilin-A1 SH3 domain ; _BMRB_accession_number 16813 _BMRB_flat_file_name bmr16813.str _Entry_type original _Submission_date 2010-03-31 _Accession_date 2010-03-31 _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 Trempe Jean-Francois . . 2 Guennadi Kozlov . . 3 Edna Camacho M. . 4 Kalle Gehring . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 723 "13C chemical shifts" 406 "15N chemical shifts" 150 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-19 original author . stop_ _Original_release_date 2010-05-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'SH3 domains from a subset of BAR proteins define a Ubl-binding domain and implicate parkin in synaptic ubiquitination.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20064468 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Trempe Jean-Francois . . 2 Chen 'Carol X-Q' . . 3 Grenier Karl . . 4 Camacho 'Edna Matta' . . 5 Kozlov Guennadi . . 6 McPherson Peter S. . 7 Gehring Kalle . . 8 Fon Edward A. . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_name_full 'Molecular cell' _Journal_volume 36 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1034 _Page_last 1047 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'complex of Ubl and SH3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ubl $Ubl SH3 $SH3 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_Ubl _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ubl _Molecular_mass 8738.083 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; GPLGSMIVFVRFNSSYGFPV EVDSDTSIFQLKEVVAKRQG VPADQLRVIFAGKELQNHLT VQNCDLEQQSIVHIVQRPQR K ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 GLY 2 -3 PRO 3 -2 LEU 4 -1 GLY 5 0 SER 6 1 MET 7 2 ILE 8 3 VAL 9 4 PHE 10 5 VAL 11 6 ARG 12 7 PHE 13 8 ASN 14 9 SER 15 10 SER 16 11 TYR 17 12 GLY 18 13 PHE 19 14 PRO 20 15 VAL 21 16 GLU 22 17 VAL 23 18 ASP 24 19 SER 25 20 ASP 26 21 THR 27 22 SER 28 23 ILE 29 24 PHE 30 25 GLN 31 26 LEU 32 27 LYS 33 28 GLU 34 29 VAL 35 30 VAL 36 31 ALA 37 32 LYS 38 33 ARG 39 34 GLN 40 35 GLY 41 36 VAL 42 37 PRO 43 38 ALA 44 39 ASP 45 40 GLN 46 41 LEU 47 42 ARG 48 43 VAL 49 44 ILE 50 45 PHE 51 46 ALA 52 47 GLY 53 48 LYS 54 49 GLU 55 50 LEU 56 51 GLN 57 52 ASN 58 53 HIS 59 54 LEU 60 55 THR 61 56 VAL 62 57 GLN 63 58 ASN 64 59 CYS 65 60 ASP 66 61 LEU 67 62 GLU 68 63 GLN 69 64 GLN 70 65 SER 71 66 ILE 72 67 VAL 73 68 HIS 74 69 ILE 75 70 VAL 76 71 GLN 77 72 ARG 78 73 PRO 79 74 GLN 80 75 ARG 81 76 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-26 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 2KNB "Solution Nmr Structure Of The Parkin Ubl Domain In Complex With The Endophilin-a1 Sh3 Domain" 100.00 81 100.00 100.00 1.38e-50 PDB 4K95 "Crystal Structure Of Parkin" 100.00 470 100.00 100.00 8.15e-49 PDB 4ZYN "Crystal Structure Of Parkin E3 Ubiquitin Ligase (linker Deletion; Delta 86-130)" 100.00 425 100.00 100.00 2.89e-49 DBJ BAA92431 "Parkin [Rattus norvegicus]" 93.83 465 100.00 100.00 9.31e-45 GB AAF34874 "Parkin [Rattus norvegicus]" 93.83 459 98.68 98.68 1.87e-43 GB AAF68666 "parkin [Rattus norvegicus]" 93.83 465 100.00 100.00 1.01e-44 GB AAG37013 "parkin [Rattus norvegicus]" 93.83 465 100.00 100.00 1.01e-44 GB AAM21453 "parkin isoform [Rattus norvegicus]" 93.83 446 100.00 100.00 4.72e-43 GB AAM21456 "parkin isoform [Rattus norvegicus]" 93.83 437 100.00 100.00 3.58e-43 REF NP_064478 "E3 ubiquitin-protein ligase parkin [Rattus norvegicus]" 93.83 465 100.00 100.00 9.31e-45 SP Q9JK66 "RecName: Full=E3 ubiquitin-protein ligase parkin" 93.83 465 100.00 100.00 1.01e-44 stop_ save_ save_SH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SH3 _Molecular_mass 7121.919 _Mol_thiol_state 'all free' _Details . _Residue_count 71 _Mol_residue_sequence ; GSRRASVGSDQPCCRALYDF EPENEGELGFKEGDIITLTN QIDENWYEGMLHGQSGFFPI NYVEILVALPH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 282 GLY 2 283 SER 3 284 ARG 4 285 ARG 5 286 ALA 6 287 SER 7 288 VAL 8 289 GLY 9 290 SER 10 291 ASP 11 292 GLN 12 293 PRO 13 294 CYS 14 295 CYS 15 296 ARG 16 297 ALA 17 298 LEU 18 299 TYR 19 300 ASP 20 301 PHE 21 302 GLU 22 303 PRO 23 304 GLU 24 305 ASN 25 306 GLU 26 307 GLY 27 308 GLU 28 309 LEU 29 310 GLY 30 311 PHE 31 312 LYS 32 313 GLU 33 314 GLY 34 315 ASP 35 316 ILE 36 317 ILE 37 318 THR 38 319 LEU 39 320 THR 40 321 ASN 41 322 GLN 42 323 ILE 43 324 ASP 44 325 GLU 45 326 ASN 46 327 TRP 47 328 TYR 48 329 GLU 49 330 GLY 50 331 MET 51 332 LEU 52 333 HIS 53 334 GLY 54 335 GLN 55 336 SER 56 337 GLY 57 338 PHE 58 339 PHE 59 340 PRO 60 341 ILE 61 342 ASN 62 343 TYR 63 344 VAL 64 345 GLU 65 346 ILE 66 347 LEU 67 348 VAL 68 349 ALA 69 350 LEU 70 351 PRO 71 352 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2KNB "Solution Nmr Structure Of The Parkin Ubl Domain In Complex With The Endophilin-a1 Sh3 Domain" 100.00 71 100.00 100.00 5.80e-45 PDB 3IQL "Crystal Structure Of The Rat Endophilin-A1 Sh3 Domain" 100.00 71 100.00 100.00 5.80e-45 DBJ BAC31888 "unnamed protein product [Mus musculus]" 91.55 352 96.92 96.92 4.53e-38 DBJ BAE22364 "unnamed protein product [Mus musculus]" 91.55 296 96.92 96.92 4.19e-38 DBJ BAE23963 "unnamed protein product [Mus musculus]" 91.55 352 96.92 96.92 4.48e-38 GB AAH18385 "SH3-domain GRB2-like 2 [Mus musculus]" 91.55 352 96.92 96.92 4.04e-38 GB AAI23533 "SH3-domain GRB2-like 2 [Bos taurus]" 87.32 352 100.00 100.00 4.63e-38 GB AAL37407 "SH3 domain protein 2A [Mus musculus]" 91.55 352 96.92 96.92 4.04e-38 GB AAL37408 "SH3 domain protein 2A [Mus musculus]" 91.55 352 96.92 96.92 4.04e-38 GB AIL95726 "SH3-domain GRB2-like 2 protein [Oryctolagus cuniculus]" 87.32 352 98.39 98.39 6.33e-38 REF NP_001070308 "endophilin-A1 [Bos taurus]" 87.32 352 100.00 100.00 4.63e-38 REF NP_062408 "endophilin-A1 [Mus musculus]" 91.55 352 96.92 96.92 4.04e-38 REF XP_001925192 "PREDICTED: endophilin-A1 [Sus scrofa]" 87.32 352 100.00 100.00 5.30e-38 REF XP_002920770 "PREDICTED: endophilin-A1-like [Ailuropoda melanoleuca]" 87.32 376 100.00 100.00 6.85e-38 REF XP_003783082 "PREDICTED: endophilin-A1 [Otolemur garnettii]" 87.32 460 98.39 98.39 8.03e-36 SP Q62420 "RecName: Full=Endophilin-A1; AltName: Full=Endophilin-1; AltName: Full=SH3 domain protein 2A; AltName: Full=SH3 domain-containi" 91.55 352 96.92 96.92 4.04e-38 TPG DAA26952 "TPA: SH3-domain GRB2-like 2 [Bos taurus]" 87.32 352 100.00 100.00 4.63e-38 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ubl 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus $SH3 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Ubl 'recombinant technology' . Escherichia coli K12 'BL21 DE3' pGEX-6p1 $SH3 'recombinant technology' . Escherichia coli K12 'BL21 DE3' pGEX-2TK stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Ubl_SH3_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ubl 1.2 mM '[U-99% 13C; U-99% 15N]' $SH3 1.2 mM 'natural abundance' D2O 100 % 'natural abundance' HEPES 10 mM 'natural abundance' NaCl 50 mM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' stop_ save_ save_SH3_Ubl_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3 1.2 mM '[U-99% 13C; U-99% 15N]' $Ubl 1.2 mM 'natural abundance' D2O 100 % 'natural abundance' HEPES 10 mM 'natural abundance' NaCl 50 mM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' stop_ save_ save_Ubl_SH3_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ubl 0.8 mM '[U-99% 13C; U-99% 15N]' $SH3 1.6 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' HEPES 10 mM 'natural abundance' NaCl 50 mM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' stop_ save_ save_SH3_Ubl_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3 0.8 mM '[U-99% 13C; U-99% 15N]' $Ubl 1.6 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' HEPES 10 mM 'natural abundance' NaCl 50 mM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' stop_ save_ save_Ubl_SH3_H2OB _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ubl 0.8 mM '[U-99% 15N]' $SH3 1.6 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' polyacrylamide 4.5 % 'natural abundance' HEPES 10 mM 'natural abundance' NaCl 50 mM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' stop_ save_ save_SH3_Ubl_H2OB _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3 0.8 mM '[U-99% 15N]' $Ubl 1.6 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' polyacrylamide 4.5 % 'natural abundance' HEPES 10 mM 'natural abundance' NaCl 50 mM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.5 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details cryoprobe save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $Ubl_SH3_H2O save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Ubl_SH3_H2O save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $SH3_Ubl_H2O save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $SH3_Ubl_H2O save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Ubl_SH3_H2O save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $SH3_Ubl_H2O save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $Ubl_SH3_D2O save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $SH3_Ubl_D2O save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $Ubl_SH3_D2O save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $SH3_Ubl_D2O save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $Ubl_SH3_D2O save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $SH3_Ubl_D2O save_ save_2D_1H-15N_IPAP-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP-HSQC' _Sample_label $Ubl_SH3_H2OB save_ save_2D_1H-15N_IPAP-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP-HSQC' _Sample_label $SH3_Ubl_H2OB save_ save_2D_1H-15N_IPAP-HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP-HSQC' _Sample_label $Ubl_SH3_H2OB save_ save_2D_1H-15N_IPAP-HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP-HSQC' _Sample_label $SH3_Ubl_H2OB save_ save_3D_1H-13C_NOESY_coupled_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY coupled' _Sample_label $Ubl_SH3_D2O save_ save_3D_1H-13C_NOESY_coupled_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY coupled' _Sample_label $SH3_Ubl_D2O save_ ####################### # Sample conditions # ####################### save_isotropic _Saveframe_category sample_conditions _Details ; 10 mM HEPES 50 mM NaCl 1 mM DTT 0.1 mM EDTA ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.0 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_polyacrylamide _Saveframe_category sample_conditions _Details ; 4.5% polyacrylamide 10 mM HEPES 50 mM NaCl 1 mM DTT 0.1 mM EDTA ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-COSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $Ubl_SH3_H2O $SH3_Ubl_H2O $Ubl_SH3_D2O $SH3_Ubl_D2O stop_ _Sample_conditions_label $isotropic _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Ubl _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 6 MET H H 9.012 0.000 1 2 1 6 MET HA H 4.762 0.002 1 3 1 6 MET HB2 H 1.881 0.001 2 4 1 6 MET HB3 H 1.766 0.002 2 5 1 6 MET HG2 H 2.221 0.000 2 6 1 6 MET HG3 H 2.159 0.029 2 7 1 6 MET CA C 54.784 0.031 1 8 1 6 MET CB C 36.219 0.048 1 9 1 6 MET CG C 31.354 0.006 1 10 1 6 MET N N 121.344 0.000 1 11 2 7 ILE H H 8.144 0.000 1 12 2 7 ILE HA H 4.776 0.001 1 13 2 7 ILE HB H 1.691 0.001 1 14 2 7 ILE HG12 H 1.129 0.002 2 15 2 7 ILE HG13 H 1.493 0.001 2 16 2 7 ILE CA C 59.498 0.023 1 17 2 7 ILE CB C 39.199 0.028 1 18 2 7 ILE CD1 C 12.281 0.008 1 19 2 7 ILE CG1 C 27.670 0.035 1 20 2 7 ILE CG2 C 18.261 0.001 1 21 2 7 ILE N N 121.936 0.000 1 22 3 8 VAL H H 8.602 0.000 1 23 3 8 VAL HA H 4.456 0.002 1 24 3 8 VAL HB H 1.913 0.002 1 25 3 8 VAL HG1 H 0.606 0.002 2 26 3 8 VAL HG2 H 0.689 0.002 2 27 3 8 VAL CA C 59.314 0.049 1 28 3 8 VAL CB C 34.106 0.008 1 29 3 8 VAL CG1 C 19.452 0.002 2 30 3 8 VAL CG2 C 21.793 0.000 2 31 3 8 VAL N N 121.660 0.000 1 32 4 9 PHE H H 9.027 0.000 1 33 4 9 PHE HA H 4.655 0.002 1 34 4 9 PHE HB2 H 2.788 0.002 2 35 4 9 PHE HB3 H 2.724 0.001 2 36 4 9 PHE CA C 57.395 0.046 1 37 4 9 PHE CB C 40.799 0.072 1 38 4 9 PHE N N 124.169 0.000 1 39 5 10 VAL H H 8.335 0.000 1 40 5 10 VAL HA H 4.470 0.001 1 41 5 10 VAL HB H 1.092 0.002 1 42 5 10 VAL HG1 H 0.512 0.003 2 43 5 10 VAL CA C 60.336 0.031 1 44 5 10 VAL CB C 32.809 0.014 1 45 5 10 VAL CG1 C 21.666 0.011 2 46 5 10 VAL N N 124.260 0.000 1 47 6 11 ARG H H 8.428 0.000 1 48 6 11 ARG HA H 4.530 0.004 1 49 6 11 ARG HB2 H 1.589 0.005 2 50 6 11 ARG HB3 H 1.268 0.004 2 51 6 11 ARG HD2 H 2.928 0.004 2 52 6 11 ARG HD3 H 3.072 0.003 2 53 6 11 ARG HG2 H 1.406 0.004 2 54 6 11 ARG CA C 54.547 0.027 1 55 6 11 ARG CB C 30.861 0.076 1 56 6 11 ARG CD C 43.281 0.045 1 57 6 11 ARG CG C 26.674 0.021 1 58 6 11 ARG N N 124.911 0.000 1 59 7 12 PHE H H 9.114 0.000 1 60 7 12 PHE HA H 5.480 0.003 1 61 7 12 PHE HB2 H 3.206 0.003 2 62 7 12 PHE HB3 H 2.696 0.003 2 63 7 12 PHE CA C 55.958 0.026 1 64 7 12 PHE CB C 41.443 0.024 1 65 7 12 PHE N N 128.326 0.000 1 66 8 13 ASN H H 9.053 0.000 1 67 8 13 ASN HA H 4.394 0.004 1 68 8 13 ASN HB2 H 2.972 0.003 2 69 8 13 ASN HB3 H 2.472 0.002 2 70 8 13 ASN HD21 H 6.974 0.000 . 71 8 13 ASN HD22 H 6.974 0.000 . 72 8 13 ASN CA C 54.172 0.029 1 73 8 13 ASN CB C 36.771 0.009 1 74 8 13 ASN N N 127.105 0.000 1 75 8 13 ASN ND2 N 113.016 0.004 . 76 10 15 SER H H 8.336 0.000 1 77 10 15 SER HA H 4.540 0.003 1 78 10 15 SER HB2 H 3.986 0.002 2 79 10 15 SER CA C 59.116 0.041 1 80 10 15 SER CB C 64.931 0.023 1 81 10 15 SER N N 116.314 0.000 1 82 11 16 TYR H H 8.034 0.000 1 83 11 16 TYR HA H 4.795 0.001 1 84 11 16 TYR HB2 H 3.237 0.010 2 85 11 16 TYR CA C 57.891 0.022 1 86 11 16 TYR CB C 39.795 0.002 1 87 11 16 TYR N N 120.391 0.000 1 88 12 17 GLY H H 8.516 0.000 1 89 12 17 GLY HA2 H 3.564 0.004 2 90 12 17 GLY HA3 H 4.812 0.006 2 91 12 17 GLY CA C 45.375 0.025 1 92 12 17 GLY N N 111.745 0.000 1 93 13 18 PHE H H 8.066 0.000 1 94 13 18 PHE HA H 5.102 0.003 1 95 13 18 PHE HB2 H 3.029 0.006 2 96 13 18 PHE HB3 H 3.231 0.004 2 97 13 18 PHE CA C 53.783 0.024 1 98 13 18 PHE CB C 38.484 0.009 1 99 13 18 PHE N N 119.852 0.000 1 100 14 19 PRO HA H 4.973 0.001 1 101 14 19 PRO HB2 H 1.958 0.008 2 102 14 19 PRO HB3 H 1.810 0.005 2 103 14 19 PRO HD2 H 3.969 0.005 2 104 14 19 PRO HD3 H 3.847 0.005 2 105 14 19 PRO HG2 H 2.173 0.004 2 106 14 19 PRO HG3 H 2.249 0.003 2 107 14 19 PRO CA C 61.741 0.056 1 108 14 19 PRO CB C 32.730 0.021 1 109 14 19 PRO CD C 50.476 0.056 1 110 14 19 PRO CG C 27.024 0.008 1 111 15 20 VAL H H 9.069 0.000 1 112 15 20 VAL HA H 4.253 0.001 1 113 15 20 VAL HB H 1.756 0.001 1 114 15 20 VAL HG1 H 0.829 0.000 2 115 15 20 VAL CA C 61.409 0.054 1 116 15 20 VAL CB C 35.568 0.010 1 117 15 20 VAL CG1 C 21.958 0.000 2 118 15 20 VAL N N 120.229 0.000 1 119 16 21 GLU H H 8.324 0.000 1 120 16 21 GLU HA H 4.984 0.002 1 121 16 21 GLU HB2 H 1.955 0.003 2 122 16 21 GLU HB3 H 1.837 0.002 2 123 16 21 GLU HG2 H 2.125 0.003 2 124 16 21 GLU CA C 55.608 0.038 1 125 16 21 GLU CB C 30.643 0.027 1 126 16 21 GLU CG C 36.787 0.012 1 127 16 21 GLU N N 126.108 0.000 1 128 17 22 VAL H H 8.929 0.000 1 129 17 22 VAL HA H 4.736 0.001 1 130 17 22 VAL HB H 2.275 0.002 1 131 17 22 VAL HG1 H 0.667 0.002 2 132 17 22 VAL HG2 H 0.808 0.001 2 133 17 22 VAL CA C 58.819 0.031 1 134 17 22 VAL CB C 35.504 0.026 1 135 17 22 VAL CG1 C 19.116 0.003 2 136 17 22 VAL CG2 C 22.696 0.000 2 137 17 22 VAL N N 118.116 0.000 1 138 18 23 ASP H H 8.486 0.000 1 139 18 23 ASP HA H 5.045 0.001 1 140 18 23 ASP HB2 H 2.759 0.001 2 141 18 23 ASP CA C 53.046 0.022 1 142 18 23 ASP CB C 43.588 0.006 1 143 18 23 ASP N N 119.124 0.000 1 144 19 24 SER H H 8.496 0.000 1 145 19 24 SER HA H 3.908 0.005 1 146 19 24 SER HB2 H 3.863 0.001 2 147 19 24 SER CA C 62.109 0.045 1 148 19 24 SER CB C 63.276 0.018 1 149 19 24 SER N N 115.151 0.000 1 150 20 25 ASP H H 8.011 0.000 1 151 20 25 ASP HA H 4.786 0.001 1 152 20 25 ASP HB2 H 2.740 0.002 2 153 20 25 ASP CA C 53.325 0.013 1 154 20 25 ASP CB C 40.915 0.000 1 155 20 25 ASP N N 115.768 0.000 1 156 21 26 THR H H 7.725 0.000 1 157 21 26 THR HA H 4.177 0.000 1 158 21 26 THR HB H 4.156 0.003 1 159 21 26 THR CA C 64.551 0.031 1 160 21 26 THR CB C 69.712 0.032 1 161 21 26 THR CG2 C 21.619 0.000 1 162 21 26 THR N N 119.799 0.000 1 163 22 27 SER H H 8.887 0.000 1 164 22 27 SER HA H 5.209 0.005 1 165 22 27 SER HB2 H 4.445 0.003 2 166 22 27 SER HB3 H 4.059 0.003 2 167 22 27 SER CA C 56.674 0.026 1 168 22 27 SER CB C 65.877 0.038 1 169 22 27 SER N N 122.875 0.000 1 170 23 28 ILE H H 8.815 0.000 1 171 23 28 ILE HA H 3.788 0.001 1 172 23 28 ILE HB H 2.521 0.003 1 173 23 28 ILE HG12 H 1.218 0.003 2 174 23 28 ILE HG13 H 1.583 0.004 2 175 23 28 ILE CA C 61.602 0.026 1 176 23 28 ILE CB C 33.882 0.017 1 177 23 28 ILE CD1 C 7.920 0.018 1 178 23 28 ILE CG1 C 27.127 0.028 1 179 23 28 ILE CG2 C 17.402 0.007 1 180 23 28 ILE N N 122.781 0.000 1 181 24 29 PHE H H 8.635 0.000 1 182 24 29 PHE HA H 4.015 0.003 1 183 24 29 PHE HB2 H 2.981 0.004 2 184 24 29 PHE HB3 H 3.102 0.002 2 185 24 29 PHE CA C 62.463 0.026 1 186 24 29 PHE CB C 39.464 0.002 1 187 24 29 PHE N N 120.335 0.000 1 188 25 30 GLN H H 8.007 0.000 1 189 25 30 GLN HA H 3.995 0.002 1 190 25 30 GLN HB2 H 2.059 0.002 2 191 25 30 GLN HB3 H 2.559 0.006 2 192 25 30 GLN HE21 H 7.556 0.000 . 193 25 30 GLN HE22 H 6.940 0.000 . 194 25 30 GLN HG2 H 2.488 0.002 2 195 25 30 GLN HG3 H 2.537 0.000 2 196 25 30 GLN CA C 58.804 0.021 1 197 25 30 GLN CB C 28.752 0.014 1 198 25 30 GLN CG C 35.006 0.003 1 199 25 30 GLN N N 119.154 0.000 1 200 25 30 GLN NE2 N 111.762 0.001 . 201 26 31 LEU H H 8.178 0.000 1 202 26 31 LEU HA H 3.973 0.004 1 203 26 31 LEU HB2 H 2.167 0.004 2 204 26 31 LEU HB3 H 1.297 0.003 2 205 26 31 LEU HD1 H 0.692 0.000 2 206 26 31 LEU HD2 H 0.696 0.003 2 207 26 31 LEU HG H 1.412 0.001 1 208 26 31 LEU CA C 58.360 0.028 1 209 26 31 LEU CB C 41.707 0.038 1 210 26 31 LEU CD1 C 23.580 0.000 2 211 26 31 LEU CD2 C 25.577 0.006 2 212 26 31 LEU CG C 27.303 0.033 1 213 26 31 LEU N N 121.925 0.000 1 214 27 32 LYS H H 8.300 0.000 1 215 27 32 LYS HA H 3.574 0.003 1 216 27 32 LYS HB2 H 1.669 0.005 2 217 27 32 LYS HB3 H 2.082 0.004 2 218 27 32 LYS HG2 H 0.935 0.003 2 219 27 32 LYS CA C 60.938 0.021 1 220 27 32 LYS CB C 32.722 0.039 1 221 27 32 LYS CG C 27.417 0.000 1 222 27 32 LYS N N 117.385 0.000 1 223 28 33 GLU H H 7.893 0.000 1 224 28 33 GLU HA H 3.814 0.002 1 225 28 33 GLU HB2 H 1.916 0.001 2 226 28 33 GLU HB3 H 2.040 0.000 2 227 28 33 GLU HG2 H 1.790 0.001 2 228 28 33 GLU HG3 H 2.025 0.002 2 229 28 33 GLU CA C 60.144 0.039 1 230 28 33 GLU CB C 29.738 0.015 1 231 28 33 GLU CG C 37.079 0.013 1 232 28 33 GLU N N 118.278 0.000 1 233 29 34 VAL H H 7.895 0.000 1 234 29 34 VAL HA H 3.682 0.000 1 235 29 34 VAL HB H 2.299 0.001 1 236 29 34 VAL HG1 H 0.993 0.001 2 237 29 34 VAL HG2 H 1.137 0.004 2 238 29 34 VAL CA C 66.429 0.041 1 239 29 34 VAL CB C 31.994 0.000 1 240 29 34 VAL CG1 C 21.021 0.007 2 241 29 34 VAL CG2 C 22.312 0.003 2 242 29 34 VAL N N 119.638 0.000 1 243 30 35 VAL H H 7.864 0.000 1 244 30 35 VAL HA H 3.428 0.002 1 245 30 35 VAL HB H 2.217 0.002 1 246 30 35 VAL HG1 H 0.907 0.002 2 247 30 35 VAL HG2 H 0.734 0.003 2 248 30 35 VAL CA C 66.872 0.045 1 249 30 35 VAL CB C 31.757 0.005 1 250 30 35 VAL CG1 C 22.139 0.000 2 251 30 35 VAL CG2 C 21.662 0.000 2 252 30 35 VAL N N 121.293 0.000 1 253 31 36 ALA H H 9.139 0.000 1 254 31 36 ALA HA H 3.840 0.001 1 255 31 36 ALA HB H 1.611 0.002 1 256 31 36 ALA CA C 55.731 0.029 1 257 31 36 ALA CB C 18.596 0.019 1 258 31 36 ALA N N 124.185 0.000 1 259 32 37 LYS H H 7.716 0.000 1 260 32 37 LYS HA H 4.030 0.001 1 261 32 37 LYS HB2 H 1.888 0.002 2 262 32 37 LYS HD2 H 1.685 0.002 2 263 32 37 LYS HE2 H 2.968 0.001 2 264 32 37 LYS HG2 H 1.570 0.002 2 265 32 37 LYS HG3 H 1.448 0.001 2 266 32 37 LYS CA C 58.682 0.027 1 267 32 37 LYS CB C 32.344 0.022 1 268 32 37 LYS CD C 29.064 0.008 1 269 32 37 LYS CE C 41.943 0.015 1 270 32 37 LYS CG C 25.248 0.013 1 271 32 37 LYS N N 116.516 0.000 1 272 33 38 ARG H H 7.514 0.000 1 273 33 38 ARG HA H 3.906 0.001 1 274 33 38 ARG HB2 H 1.746 0.002 2 275 33 38 ARG HB3 H 1.642 0.002 2 276 33 38 ARG HD2 H 2.611 0.002 2 277 33 38 ARG HD3 H 2.350 0.001 2 278 33 38 ARG HG2 H 1.381 0.004 2 279 33 38 ARG HG3 H 1.369 0.000 2 280 33 38 ARG CA C 58.671 0.019 1 281 33 38 ARG CB C 30.492 0.013 1 282 33 38 ARG CD C 43.153 0.026 1 283 33 38 ARG CG C 26.933 0.018 1 284 33 38 ARG N N 119.333 0.000 1 285 34 39 GLN H H 8.154 0.000 1 286 34 39 GLN HA H 4.043 0.002 1 287 34 39 GLN HB2 H 1.814 0.002 2 288 34 39 GLN HB3 H 1.380 0.003 2 289 34 39 GLN HE21 H 6.178 0.000 . 290 34 39 GLN HE22 H 6.306 0.000 . 291 34 39 GLN HG2 H 1.754 0.000 2 292 34 39 GLN CA C 54.445 0.009 1 293 34 39 GLN CB C 30.082 0.021 1 294 34 39 GLN CG C 33.970 0.000 1 295 34 39 GLN N N 112.221 0.000 1 296 34 39 GLN NE2 N 107.186 0.004 . 297 35 40 GLY H H 8.004 0.000 1 298 35 40 GLY HA2 H 3.892 0.002 2 299 35 40 GLY CA C 46.894 0.003 1 300 35 40 GLY N N 110.363 0.000 1 301 36 41 VAL H H 7.595 0.000 1 302 36 41 VAL HA H 4.856 0.002 1 303 36 41 VAL HB H 2.040 0.003 1 304 36 41 VAL HG1 H 0.767 0.002 2 305 36 41 VAL HG2 H 0.938 0.006 2 306 36 41 VAL CA C 57.632 0.024 1 307 36 41 VAL CB C 33.814 0.020 1 308 36 41 VAL CG1 C 19.755 0.006 2 309 36 41 VAL CG2 C 21.380 0.009 2 310 36 41 VAL N N 113.861 0.000 1 311 37 42 PRO HA H 4.419 0.002 1 312 37 42 PRO HB2 H 1.959 0.002 2 313 37 42 PRO HB3 H 2.428 0.001 2 314 37 42 PRO HD2 H 3.850 0.004 2 315 37 42 PRO HD3 H 3.411 0.004 2 316 37 42 PRO HG2 H 2.074 0.002 2 317 37 42 PRO HG3 H 1.942 0.002 2 318 37 42 PRO CA C 62.607 0.010 1 319 37 42 PRO CB C 32.524 0.035 1 320 37 42 PRO CD C 51.060 0.048 1 321 37 42 PRO CG C 28.368 0.042 1 322 38 43 ALA H H 8.857 0.000 1 323 38 43 ALA HA H 3.747 0.003 1 324 38 43 ALA HB H 1.251 0.002 1 325 38 43 ALA CA C 55.329 0.026 1 326 38 43 ALA CB C 18.379 0.008 1 327 38 43 ALA N N 126.434 0.000 1 328 39 44 ASP H H 8.453 0.000 1 329 39 44 ASP HA H 4.506 0.002 1 330 39 44 ASP HB2 H 2.761 0.001 2 331 39 44 ASP HB3 H 2.880 0.001 2 332 39 44 ASP CA C 55.544 0.022 1 333 39 44 ASP CB C 39.911 0.001 1 334 39 44 ASP N N 112.886 0.000 1 335 40 45 GLN H H 7.544 0.000 1 336 40 45 GLN HA H 4.544 0.003 1 337 40 45 GLN HB2 H 1.918 0.002 2 338 40 45 GLN HB3 H 2.467 0.001 2 339 40 45 GLN HE21 H 7.918 0.000 . 340 40 45 GLN HE22 H 6.928 0.000 . 341 40 45 GLN HG2 H 2.117 0.000 2 342 40 45 GLN HG3 H 2.017 0.000 2 343 40 45 GLN CA C 55.563 0.018 1 344 40 45 GLN CB C 29.515 0.011 1 345 40 45 GLN N N 116.647 0.000 1 346 40 45 GLN NE2 N 111.192 0.007 . 347 41 46 LEU H H 7.584 0.000 1 348 41 46 LEU HA H 4.991 0.003 1 349 41 46 LEU HB2 H 2.002 0.010 2 350 41 46 LEU HB3 H 1.040 0.003 2 351 41 46 LEU HD1 H 0.733 0.001 2 352 41 46 LEU HD2 H 0.830 0.010 2 353 41 46 LEU HG H 2.000 0.007 1 354 41 46 LEU CA C 54.170 0.025 1 355 41 46 LEU CB C 42.694 0.023 1 356 41 46 LEU CD1 C 22.915 0.000 2 357 41 46 LEU CD2 C 21.306 0.000 2 358 41 46 LEU CG C 25.776 0.031 1 359 41 46 LEU N N 117.479 0.000 1 360 42 47 ARG H H 8.961 0.000 1 361 42 47 ARG HA H 4.562 0.004 1 362 42 47 ARG HB2 H 1.824 0.005 2 363 42 47 ARG HB3 H 1.542 0.006 2 364 42 47 ARG HD2 H 3.455 0.004 2 365 42 47 ARG HD3 H 3.237 0.000 2 366 42 47 ARG HG2 H 1.722 0.000 2 367 42 47 ARG HG3 H 1.596 0.000 2 368 42 47 ARG CA C 52.799 0.048 1 369 42 47 ARG CB C 31.119 0.034 1 370 42 47 ARG CD C 41.643 0.024 1 371 42 47 ARG N N 120.136 0.000 1 372 43 48 VAL H H 8.529 0.000 1 373 43 48 VAL HA H 4.657 0.002 1 374 43 48 VAL HB H 2.008 0.004 1 375 43 48 VAL HG1 H 0.829 0.006 2 376 43 48 VAL CA C 61.252 0.026 1 377 43 48 VAL CB C 32.428 0.018 1 378 43 48 VAL CG1 C 26.209 0.000 2 379 43 48 VAL N N 122.680 0.000 1 380 44 49 ILE H H 9.714 0.000 1 381 44 49 ILE HA H 4.781 0.004 1 382 44 49 ILE HB H 1.485 0.004 1 383 44 49 ILE HG12 H 0.767 0.003 2 384 44 49 ILE HG13 H 1.110 0.003 2 385 44 49 ILE CA C 60.265 0.068 1 386 44 49 ILE CB C 40.941 0.057 1 387 44 49 ILE CD1 C 13.396 0.022 1 388 44 49 ILE CG1 C 28.085 0.041 1 389 44 49 ILE CG2 C 17.792 0.023 1 390 44 49 ILE N N 129.634 0.000 1 391 45 50 PHE H H 9.146 0.000 1 392 45 50 PHE HA H 5.227 0.002 1 393 45 50 PHE HB2 H 2.879 0.002 2 394 45 50 PHE HB3 H 3.062 0.000 2 395 45 50 PHE CA C 56.410 0.009 1 396 45 50 PHE CB C 43.627 0.003 1 397 45 50 PHE N N 126.544 0.000 1 398 46 51 ALA H H 8.966 0.000 1 399 46 51 ALA HA H 3.742 0.001 1 400 46 51 ALA HB H 0.918 0.002 1 401 46 51 ALA CA C 52.531 0.042 1 402 46 51 ALA CB C 16.362 0.031 1 403 46 51 ALA N N 133.067 0.000 1 404 47 52 GLY H H 8.510 0.000 1 405 47 52 GLY HA2 H 4.229 0.005 2 406 47 52 GLY HA3 H 3.604 0.005 2 407 47 52 GLY CA C 45.653 0.022 1 408 47 52 GLY N N 102.791 0.000 1 409 48 53 LYS H H 7.772 0.000 1 410 48 53 LYS HA H 4.763 0.004 1 411 48 53 LYS HB2 H 1.917 0.002 2 412 48 53 LYS HB3 H 1.863 0.002 2 413 48 53 LYS HD2 H 1.759 0.002 2 414 48 53 LYS HE2 H 3.076 0.003 2 415 48 53 LYS HG2 H 1.499 0.002 2 416 48 53 LYS CA C 54.299 0.018 1 417 48 53 LYS CB C 35.468 0.013 1 418 48 53 LYS CD C 28.880 0.009 1 419 48 53 LYS CE C 42.147 0.016 1 420 48 53 LYS CG C 24.336 0.014 1 421 48 53 LYS N N 120.557 0.000 1 422 49 54 GLU H H 8.709 0.000 1 423 49 54 GLU HA H 4.903 0.008 1 424 49 54 GLU HB2 H 1.927 0.004 2 425 49 54 GLU HG2 H 2.444 0.004 2 426 49 54 GLU HG3 H 2.113 0.003 2 427 49 54 GLU CA C 56.199 0.020 1 428 49 54 GLU CB C 29.727 0.013 1 429 49 54 GLU CG C 37.619 0.019 1 430 49 54 GLU N N 122.866 0.000 1 431 50 55 LEU H H 9.096 0.000 1 432 50 55 LEU HA H 4.650 0.005 1 433 50 55 LEU HB2 H 1.433 0.011 2 434 50 55 LEU HB3 H 1.723 0.007 2 435 50 55 LEU HD1 H 0.942 0.000 2 436 50 55 LEU HD2 H 1.029 0.001 2 437 50 55 LEU HG H 1.882 0.004 1 438 50 55 LEU CA C 53.358 0.022 1 439 50 55 LEU CB C 42.585 0.032 1 440 50 55 LEU CD1 C 25.585 0.000 2 441 50 55 LEU CD2 C 22.214 0.000 2 442 50 55 LEU CG C 26.627 0.019 1 443 50 55 LEU N N 127.093 0.000 1 444 51 56 GLN H H 7.552 0.000 1 445 51 56 GLN HA H 4.323 0.005 1 446 51 56 GLN HB2 H 2.370 0.002 2 447 51 56 GLN HB3 H 1.779 0.006 2 448 51 56 GLN HE21 H 7.650 0.000 . 449 51 56 GLN HE22 H 6.914 0.000 . 450 51 56 GLN HG2 H 2.606 0.002 2 451 51 56 GLN CA C 56.248 0.053 1 452 51 56 GLN CB C 30.464 0.011 1 453 51 56 GLN CG C 34.549 0.004 1 454 51 56 GLN N N 121.496 0.000 1 455 51 56 GLN NE2 N 111.516 0.001 . 456 52 57 ASN H H 8.541 0.000 1 457 52 57 ASN HA H 4.414 0.003 1 458 52 57 ASN HB2 H 3.000 0.003 2 459 52 57 ASN HB3 H 2.843 0.002 2 460 52 57 ASN HD21 H 7.420 0.000 . 461 52 57 ASN HD22 H 7.420 0.000 . 462 52 57 ASN CA C 55.398 0.034 1 463 52 57 ASN CB C 39.896 0.030 1 464 52 57 ASN N N 115.904 0.000 1 465 52 57 ASN ND2 N 111.312 0.003 . 466 53 58 HIS H H 7.910 0.000 1 467 53 58 HIS HA H 4.669 0.001 1 468 53 58 HIS HB2 H 3.341 0.002 2 469 53 58 HIS HB3 H 2.988 0.002 2 470 53 58 HIS CA C 56.733 0.020 1 471 53 58 HIS CB C 30.464 0.027 1 472 53 58 HIS N N 111.617 0.000 1 473 54 59 LEU H H 7.040 0.000 1 474 54 59 LEU HA H 4.308 0.002 1 475 54 59 LEU HB2 H 1.660 0.007 2 476 54 59 LEU HB3 H 1.362 0.004 2 477 54 59 LEU HD1 H 0.744 0.000 2 478 54 59 LEU HG H 0.965 0.000 1 479 54 59 LEU CA C 54.387 0.027 1 480 54 59 LEU CB C 42.523 0.022 1 481 54 59 LEU CG C 26.565 0.023 1 482 54 59 LEU N N 123.024 0.000 1 483 55 60 THR H H 8.188 0.000 1 484 55 60 THR HA H 5.079 0.001 1 485 55 60 THR HB H 4.488 0.003 1 486 55 60 THR CA C 59.395 0.029 1 487 55 60 THR CB C 71.816 0.093 1 488 55 60 THR CG2 C 21.974 0.006 1 489 55 60 THR N N 108.357 0.000 1 490 56 61 VAL H H 8.511 0.000 1 491 56 61 VAL HA H 3.416 0.001 1 492 56 61 VAL HB H 2.024 0.008 1 493 56 61 VAL HG1 H 1.106 0.000 2 494 56 61 VAL HG2 H 0.874 0.001 2 495 56 61 VAL CA C 67.015 0.051 1 496 56 61 VAL CB C 31.369 0.007 1 497 56 61 VAL CG1 C 23.906 0.000 2 498 56 61 VAL CG2 C 20.093 0.000 2 499 56 61 VAL N N 120.472 0.000 1 500 57 62 GLN H H 8.327 0.000 1 501 57 62 GLN HA H 4.233 0.001 1 502 57 62 GLN HB2 H 1.994 0.001 2 503 57 62 GLN HB3 H 2.213 0.002 2 504 57 62 GLN HE21 H 7.430 0.000 . 505 57 62 GLN HE22 H 6.809 0.000 . 506 57 62 GLN HG2 H 2.353 0.003 2 507 57 62 GLN CA C 58.406 0.026 1 508 57 62 GLN CB C 28.749 0.008 1 509 57 62 GLN CG C 33.382 0.026 1 510 57 62 GLN N N 117.340 0.000 1 511 57 62 GLN NE2 N 111.828 0.003 . 512 58 63 ASN H H 7.955 0.000 1 513 58 63 ASN HA H 4.791 0.003 1 514 58 63 ASN HB2 H 3.065 0.000 2 515 58 63 ASN HB3 H 3.008 0.007 2 516 58 63 ASN HD21 H 7.033 0.000 . 517 58 63 ASN HD22 H 7.033 0.000 . 518 58 63 ASN CA C 54.556 0.029 1 519 58 63 ASN CB C 39.462 0.071 1 520 58 63 ASN N N 117.602 0.000 1 521 58 63 ASN ND2 N 110.964 0.002 . 522 59 64 CYS H H 7.617 0.000 1 523 59 64 CYS HA H 4.464 0.002 1 524 59 64 CYS HB2 H 2.803 0.000 2 525 59 64 CYS CA C 59.930 0.050 1 526 59 64 CYS CB C 28.316 0.000 1 527 59 64 CYS N N 115.714 0.000 1 528 60 65 ASP H H 8.022 0.000 1 529 60 65 ASP HA H 4.404 0.003 1 530 60 65 ASP HB2 H 2.814 0.002 2 531 60 65 ASP HB3 H 3.065 0.001 2 532 60 65 ASP CA C 55.444 0.068 1 533 60 65 ASP CB C 39.103 0.005 1 534 60 65 ASP N N 115.990 0.000 1 535 61 66 LEU H H 7.081 0.000 1 536 61 66 LEU HA H 3.895 0.002 1 537 61 66 LEU HB2 H 0.978 0.002 2 538 61 66 LEU HB3 H 1.407 0.006 2 539 61 66 LEU HD1 H -0.106 0.002 2 540 61 66 LEU HD2 H 0.445 0.003 2 541 61 66 LEU HG H 1.088 0.002 1 542 61 66 LEU CA C 55.276 0.025 1 543 61 66 LEU CB C 42.460 0.022 1 544 61 66 LEU CD1 C 22.825 0.000 2 545 61 66 LEU CD2 C 25.319 0.015 2 546 61 66 LEU CG C 27.302 0.053 1 547 61 66 LEU N N 116.972 0.000 1 548 62 67 GLU H H 8.280 0.000 1 549 62 67 GLU HA H 4.504 0.002 1 550 62 67 GLU HB2 H 2.108 0.001 2 551 62 67 GLU HB3 H 1.906 0.003 2 552 62 67 GLU HG2 H 2.257 0.001 2 553 62 67 GLU HG3 H 2.204 0.002 2 554 62 67 GLU CA C 54.391 0.021 1 555 62 67 GLU CB C 32.808 0.014 1 556 62 67 GLU CG C 36.135 0.000 1 557 62 67 GLU N N 119.344 0.000 1 558 63 68 GLN H H 8.433 0.000 1 559 63 68 GLN HA H 4.244 0.001 1 560 63 68 GLN HB2 H 2.101 0.002 2 561 63 68 GLN HE21 H 7.486 0.000 . 562 63 68 GLN HE22 H 6.764 0.000 . 563 63 68 GLN HG2 H 2.540 0.003 2 564 63 68 GLN CA C 57.875 0.016 1 565 63 68 GLN CB C 28.128 0.001 1 566 63 68 GLN CG C 32.769 0.000 1 567 63 68 GLN N N 119.106 0.000 1 568 63 68 GLN NE2 N 111.097 0.005 . 569 64 69 GLN H H 9.197 0.000 1 570 64 69 GLN HA H 3.696 0.002 1 571 64 69 GLN HB2 H 2.366 0.001 2 572 64 69 GLN HE21 H 7.641 0.000 . 573 64 69 GLN HE22 H 6.914 0.000 . 574 64 69 GLN HG2 H 2.220 0.001 2 575 64 69 GLN CA C 57.578 0.015 1 576 64 69 GLN CB C 26.434 0.006 1 577 64 69 GLN CG C 34.523 0.000 1 578 64 69 GLN N N 116.115 0.000 1 579 64 69 GLN NE2 N 112.370 0.002 . 580 65 70 SER H H 8.272 0.000 1 581 65 70 SER HA H 4.442 0.003 1 582 65 70 SER HB2 H 3.915 0.005 2 583 65 70 SER HB3 H 3.744 0.002 2 584 65 70 SER CA C 61.325 0.028 1 585 65 70 SER CB C 64.729 0.028 1 586 65 70 SER N N 117.216 0.000 1 587 66 71 ILE H H 8.509 0.000 1 588 66 71 ILE HA H 4.930 0.001 1 589 66 71 ILE HB H 1.849 0.002 1 590 66 71 ILE HG12 H 1.081 0.001 2 591 66 71 ILE HG13 H 1.734 0.002 2 592 66 71 ILE CA C 60.297 0.041 1 593 66 71 ILE CB C 39.123 0.009 1 594 66 71 ILE CD1 C 13.439 0.001 1 595 66 71 ILE CG1 C 28.006 0.006 1 596 66 71 ILE CG2 C 17.427 0.003 1 597 66 71 ILE N N 122.587 0.000 1 598 67 72 VAL H H 9.000 0.000 1 599 67 72 VAL HA H 4.663 0.001 1 600 67 72 VAL HB H 1.850 0.002 1 601 67 72 VAL HG1 H 0.740 0.000 2 602 67 72 VAL HG2 H 0.708 0.001 2 603 67 72 VAL CA C 60.300 0.040 1 604 67 72 VAL CB C 34.087 0.013 1 605 67 72 VAL CG1 C 22.312 0.000 2 606 67 72 VAL CG2 C 21.421 0.000 2 607 67 72 VAL N N 124.542 0.000 1 608 68 73 HIS H H 8.881 0.000 1 609 68 73 HIS HA H 5.059 0.002 1 610 68 73 HIS HB2 H 2.749 0.003 2 611 68 73 HIS HB3 H 3.182 0.009 2 612 68 73 HIS CA C 55.882 0.011 1 613 68 73 HIS CB C 32.144 0.048 1 614 68 73 HIS N N 125.363 0.000 1 615 69 74 ILE H H 8.956 0.000 1 616 69 74 ILE HA H 5.292 0.002 1 617 69 74 ILE HB H 1.707 0.005 1 618 69 74 ILE HG12 H 1.655 0.002 2 619 69 74 ILE HG13 H 1.227 0.006 2 620 69 74 ILE CA C 60.179 0.023 1 621 69 74 ILE CB C 39.104 0.053 1 622 69 74 ILE CD1 C 13.945 0.008 1 623 69 74 ILE CG1 C 28.314 0.082 1 624 69 74 ILE CG2 C 19.083 0.013 1 625 69 74 ILE N N 122.855 0.000 1 626 70 75 VAL H H 8.539 0.000 1 627 70 75 VAL HA H 4.640 0.003 1 628 70 75 VAL HB H 1.467 0.002 1 629 70 75 VAL HG1 H 0.360 0.003 2 630 70 75 VAL HG2 H 0.270 0.005 2 631 70 75 VAL CA C 58.304 0.032 1 632 70 75 VAL CB C 35.702 0.013 1 633 70 75 VAL CG1 C 21.678 0.021 2 634 70 75 VAL CG2 C 20.311 0.014 2 635 70 75 VAL N N 123.500 0.000 1 636 71 76 GLN H H 8.330 0.000 1 637 71 76 GLN HA H 4.756 0.002 1 638 71 76 GLN HB2 H 2.060 0.003 2 639 71 76 GLN HB3 H 1.783 0.002 2 640 71 76 GLN HE21 H 7.666 0.000 . 641 71 76 GLN HE22 H 7.033 0.000 . 642 71 76 GLN HG2 H 2.217 0.003 2 643 71 76 GLN CA C 55.206 0.019 1 644 71 76 GLN CB C 30.537 0.022 1 645 71 76 GLN CG C 34.325 0.001 1 646 71 76 GLN N N 123.554 0.000 1 647 71 76 GLN NE2 N 109.635 0.002 . 648 72 77 ARG H H 9.372 0.000 1 649 72 77 ARG HA H 4.852 0.004 1 650 72 77 ARG HB2 H 2.124 0.003 2 651 72 77 ARG HB3 H 1.962 0.005 2 652 72 77 ARG HD2 H 3.205 0.001 2 653 72 77 ARG HD3 H 3.167 0.003 2 654 72 77 ARG HG2 H 1.797 0.000 2 655 72 77 ARG HG3 H 1.656 0.000 2 656 72 77 ARG CA C 53.117 0.048 1 657 72 77 ARG CB C 32.126 0.055 1 658 72 77 ARG CD C 43.434 0.006 1 659 72 77 ARG N N 128.989 0.000 1 660 73 78 PRO HA H 4.690 0.003 1 661 73 78 PRO HB2 H 2.302 0.007 2 662 73 78 PRO HB3 H 2.133 0.005 2 663 73 78 PRO HD2 H 3.293 0.005 2 664 73 78 PRO HD3 H 3.737 0.007 2 665 73 78 PRO HG2 H 1.616 0.007 2 666 73 78 PRO HG3 H 1.563 0.008 2 667 73 78 PRO CA C 62.484 0.024 1 668 73 78 PRO CB C 32.356 0.046 1 669 73 78 PRO CD C 50.452 0.021 1 670 73 78 PRO CG C 26.526 0.019 1 671 74 79 GLN H H 8.481 0.000 1 672 74 79 GLN HA H 4.641 0.003 1 673 74 79 GLN HB2 H 2.117 0.001 2 674 74 79 GLN HB3 H 2.015 0.003 2 675 74 79 GLN HE21 H 7.147 0.000 . 676 74 79 GLN HG2 H 2.419 0.012 2 677 74 79 GLN HG3 H 2.455 0.004 2 678 74 79 GLN CA C 55.482 0.020 1 679 74 79 GLN CB C 30.797 0.015 1 680 74 79 GLN CG C 33.765 0.007 1 681 74 79 GLN N N 117.916 0.000 1 682 74 79 GLN NE2 N 110.212 0.000 . 683 75 80 ARG H H 8.834 0.000 1 684 75 80 ARG HA H 4.117 0.006 1 685 75 80 ARG HB2 H 1.384 0.003 2 686 75 80 ARG HB3 H 0.991 0.004 2 687 75 80 ARG HD2 H 1.709 0.004 2 688 75 80 ARG HG2 H 0.746 0.003 2 689 75 80 ARG CA C 56.403 0.014 1 690 75 80 ARG CB C 30.023 0.015 1 691 75 80 ARG CD C 41.958 0.036 1 692 75 80 ARG CG C 26.601 0.019 1 693 75 80 ARG N N 125.538 0.000 1 694 76 81 LYS H H 7.951 0.000 1 695 76 81 LYS HA H 4.079 0.001 1 696 76 81 LYS HB2 H 1.590 0.001 2 697 76 81 LYS HB3 H 1.720 0.000 2 698 76 81 LYS CA C 57.597 0.024 1 699 76 81 LYS CB C 29.112 0.025 1 700 76 81 LYS N N 128.524 0.000 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-COSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $Ubl_SH3_H2O $SH3_Ubl_H2O $Ubl_SH3_D2O $SH3_Ubl_D2O stop_ _Sample_conditions_label $isotropic _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SH3 _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 1 291 10 ASP H H 8.392 0.000 1 2 291 10 ASP HA H 4.624 0.007 1 3 291 10 ASP HB2 H 2.656 0.000 2 4 291 10 ASP CA C 54.161 0.076 1 5 291 10 ASP CB C 41.188 0.029 1 6 291 10 ASP N N 121.308 0.000 1 7 292 11 GLN H H 7.977 0.000 1 8 292 11 GLN HA H 4.621 0.000 1 9 292 11 GLN HE21 H 7.588 0.000 . 10 292 11 GLN HE22 H 6.901 0.000 . 11 292 11 GLN CA C 53.993 0.000 1 12 292 11 GLN N N 121.180 0.000 1 13 292 11 GLN NE2 N 113.605 0.004 . 14 293 12 PRO HA H 4.257 0.002 1 15 293 12 PRO HB2 H 2.007 0.002 2 16 293 12 PRO HB3 H 2.157 0.059 2 17 293 12 PRO CA C 63.406 0.041 1 18 293 12 PRO CB C 32.158 0.028 1 19 294 13 CYS H H 9.418 0.000 1 20 294 13 CYS HA H 5.560 0.001 1 21 294 13 CYS HB2 H 2.602 0.001 2 22 294 13 CYS HB3 H 3.466 0.002 2 23 294 13 CYS CA C 57.122 0.034 1 24 294 13 CYS CB C 30.311 0.057 1 25 294 13 CYS N N 117.162 0.000 1 26 295 14 CYS H H 9.229 0.000 1 27 295 14 CYS HA H 5.290 0.002 1 28 295 14 CYS HB2 H 2.671 0.001 2 29 295 14 CYS HB3 H 2.573 0.002 2 30 295 14 CYS CA C 55.063 0.039 1 31 295 14 CYS CB C 33.489 0.030 1 32 295 14 CYS N N 116.042 0.000 1 33 296 15 ARG H H 9.086 0.000 1 34 296 15 ARG HA H 5.232 0.001 1 35 296 15 ARG HB2 H 1.747 0.003 2 36 296 15 ARG HB3 H 1.426 0.004 2 37 296 15 ARG HD2 H 3.180 0.001 2 38 296 15 ARG HD3 H 3.093 0.001 2 39 296 15 ARG HG2 H 1.341 0.004 2 40 296 15 ARG CA C 53.262 0.040 1 41 296 15 ARG CB C 34.045 0.029 1 42 296 15 ARG CD C 43.462 0.029 1 43 296 15 ARG CG C 26.973 0.041 1 44 296 15 ARG N N 121.100 0.000 1 45 297 16 ALA H H 8.857 0.000 1 46 297 16 ALA HA H 4.175 0.001 1 47 297 16 ALA HB H 1.435 0.002 1 48 297 16 ALA CA C 52.913 0.039 1 49 297 16 ALA CB C 21.793 0.043 1 50 297 16 ALA N N 128.773 0.000 1 51 298 17 LEU H H 9.322 0.000 1 52 298 17 LEU HA H 3.949 0.004 1 53 298 17 LEU HB2 H 0.365 0.010 2 54 298 17 LEU HB3 H 0.872 0.005 2 55 298 17 LEU HD2 H 0.608 0.001 2 56 298 17 LEU HG H 1.283 0.001 1 57 298 17 LEU CA C 55.610 0.000 1 58 298 17 LEU CB C 43.008 0.016 1 59 298 17 LEU CD2 C 22.120 0.009 2 60 298 17 LEU CG C 26.768 0.000 1 61 298 17 LEU N N 126.998 0.000 1 62 299 18 TYR H H 7.248 0.000 1 63 299 18 TYR HA H 4.827 0.005 1 64 299 18 TYR HB2 H 2.621 0.008 2 65 299 18 TYR HB3 H 3.325 0.005 2 66 299 18 TYR HD1 H 6.724 0.024 3 67 299 18 TYR HE1 H 6.425 0.003 3 68 299 18 TYR CA C 53.372 0.075 1 69 299 18 TYR CB C 42.738 0.033 1 70 299 18 TYR CD1 C 134.747 0.038 3 71 299 18 TYR CE1 C 117.842 0.025 3 72 299 18 TYR N N 113.001 0.000 1 73 300 19 ASP H H 8.666 0.000 1 74 300 19 ASP HA H 4.668 0.001 1 75 300 19 ASP HB2 H 2.781 0.000 2 76 300 19 ASP HB3 H 2.755 0.030 2 77 300 19 ASP CA C 55.050 0.112 1 78 300 19 ASP CB C 41.581 0.069 1 79 300 19 ASP N N 118.572 0.000 1 80 301 20 PHE H H 8.389 0.000 1 81 301 20 PHE HA H 4.572 0.005 1 82 301 20 PHE HB2 H 2.152 0.001 2 83 301 20 PHE HB3 H 1.017 0.002 2 84 301 20 PHE HD1 H 6.696 0.002 3 85 301 20 PHE HE1 H 6.988 0.000 3 86 301 20 PHE HZ H 7.077 0.000 1 87 301 20 PHE CA C 56.716 0.065 1 88 301 20 PHE CB C 41.992 0.039 1 89 301 20 PHE CD1 C 132.550 0.000 3 90 301 20 PHE CE1 C 130.210 0.000 3 91 301 20 PHE CZ C 130.704 0.000 1 92 301 20 PHE N N 123.399 0.000 1 93 302 21 GLU H H 8.051 0.000 1 94 302 21 GLU HA H 4.642 0.005 1 95 302 21 GLU HB2 H 2.128 0.000 2 96 302 21 GLU HB3 H 1.771 0.000 2 97 302 21 GLU HG3 H 2.052 0.000 2 98 302 21 GLU CA C 51.583 0.050 1 99 302 21 GLU CB C 29.099 0.000 1 100 302 21 GLU CG C 35.512 0.000 1 101 302 21 GLU N N 127.729 0.000 1 102 303 22 PRO HA H 4.078 0.003 1 103 303 22 PRO HB2 H 1.891 0.005 2 104 303 22 PRO HB3 H 2.026 0.001 2 105 303 22 PRO HD2 H 3.586 0.004 2 106 303 22 PRO HD3 H 3.785 0.003 2 107 303 22 PRO HG2 H 1.667 0.002 2 108 303 22 PRO HG3 H 2.031 0.002 2 109 303 22 PRO CA C 62.629 0.044 1 110 303 22 PRO CB C 32.995 0.011 1 111 303 22 PRO CD C 50.989 0.027 1 112 303 22 PRO CG C 27.375 0.016 1 113 304 23 GLU H H 8.908 0.000 1 114 304 23 GLU HA H 4.306 0.007 1 115 304 23 GLU HB2 H 2.110 0.004 2 116 304 23 GLU HB3 H 1.826 0.004 2 117 304 23 GLU HG2 H 2.219 0.000 2 118 304 23 GLU CA C 56.083 0.020 1 119 304 23 GLU CB C 32.659 0.078 1 120 304 23 GLU CG C 36.570 0.000 1 121 304 23 GLU N N 122.026 0.000 1 122 305 24 ASN H H 7.450 0.000 1 123 305 24 ASN HA H 4.973 0.005 1 124 305 24 ASN HB2 H 2.403 0.001 2 125 305 24 ASN HB3 H 2.722 0.003 2 126 305 24 ASN HD21 H 7.347 0.000 . 127 305 24 ASN HD22 H 7.347 0.000 . 128 305 24 ASN CA C 51.452 0.046 1 129 305 24 ASN CB C 42.975 0.083 1 130 305 24 ASN N N 115.509 0.000 1 131 305 24 ASN ND2 N 117.739 0.001 . 132 306 25 GLU H H 8.877 0.000 1 133 306 25 GLU HA H 4.080 0.002 1 134 306 25 GLU HB2 H 2.017 0.000 2 135 306 25 GLU HB3 H 2.305 0.000 2 136 306 25 GLU HG2 H 2.303 0.002 2 137 306 25 GLU CA C 58.163 0.056 1 138 306 25 GLU CG C 36.124 0.000 1 139 306 25 GLU N N 122.776 0.000 1 140 307 26 GLY H H 8.799 0.000 1 141 307 26 GLY HA2 H 3.691 0.001 2 142 307 26 GLY HA3 H 4.197 0.003 2 143 307 26 GLY CA C 44.834 0.038 1 144 307 26 GLY N N 113.043 0.000 1 145 308 27 GLU H H 7.247 0.000 1 146 308 27 GLU HA H 4.677 0.003 1 147 308 27 GLU HB2 H 2.173 0.000 2 148 308 27 GLU HB3 H 2.269 0.000 2 149 308 27 GLU HG2 H 2.489 0.000 2 150 308 27 GLU CA C 55.684 0.041 1 151 308 27 GLU CB C 31.051 0.000 1 152 308 27 GLU N N 119.104 0.000 1 153 309 28 LEU H H 8.812 0.000 1 154 309 28 LEU HA H 4.429 0.002 1 155 309 28 LEU HB2 H 0.892 0.005 2 156 309 28 LEU HB3 H 1.979 0.005 2 157 309 28 LEU HD2 H 0.724 0.004 2 158 309 28 LEU HG H 1.692 0.003 1 159 309 28 LEU CA C 53.534 0.037 1 160 309 28 LEU CB C 45.024 0.033 1 161 309 28 LEU CG C 26.699 0.053 1 162 309 28 LEU N N 127.204 0.000 1 163 310 29 GLY H H 8.021 0.000 1 164 310 29 GLY HA2 H 3.410 0.004 2 165 310 29 GLY HA3 H 4.421 0.001 2 166 310 29 GLY CA C 44.876 0.039 1 167 310 29 GLY N N 108.893 0.000 1 168 311 30 PHE H H 8.160 0.000 1 169 311 30 PHE HA H 4.769 0.001 1 170 311 30 PHE HB2 H 3.253 0.004 2 171 311 30 PHE HB3 H 3.243 0.010 2 172 311 30 PHE HD1 H 6.700 0.000 3 173 311 30 PHE HZ H 6.634 0.002 1 174 311 30 PHE CA C 56.312 0.041 1 175 311 30 PHE CB C 40.370 0.012 1 176 311 30 PHE CZ C 127.875 0.062 1 177 311 30 PHE N N 114.069 0.000 1 178 312 31 LYS H H 9.476 0.000 1 179 312 31 LYS HA H 5.014 0.002 1 180 312 31 LYS HB2 H 1.811 0.002 2 181 312 31 LYS HD2 H 1.653 0.002 2 182 312 31 LYS HD3 H 1.688 0.012 2 183 312 31 LYS HE2 H 3.027 0.000 . 184 312 31 LYS HE3 H 3.027 0.000 . 185 312 31 LYS HG2 H 1.465 0.004 2 186 312 31 LYS CA C 53.070 0.040 1 187 312 31 LYS CB C 35.274 0.045 1 188 312 31 LYS CD C 28.393 0.031 1 189 312 31 LYS CE C 42.240 0.032 1 190 312 31 LYS CG C 24.507 0.018 1 191 312 31 LYS N N 121.011 0.000 1 192 313 32 GLU H H 9.125 0.000 1 193 313 32 GLU HA H 3.200 0.001 1 194 313 32 GLU HB2 H 1.790 0.006 2 195 313 32 GLU HB3 H 1.882 0.006 2 196 313 32 GLU HG2 H 1.868 0.002 2 197 313 32 GLU HG3 H 2.101 0.001 2 198 313 32 GLU CA C 58.569 0.039 1 199 313 32 GLU CB C 29.596 0.048 1 200 313 32 GLU CG C 35.226 0.014 1 201 313 32 GLU N N 120.599 0.000 1 202 314 33 GLY H H 8.717 0.000 1 203 314 33 GLY HA2 H 3.465 0.001 2 204 314 33 GLY HA3 H 4.384 0.001 2 205 314 33 GLY CA C 44.962 0.025 1 206 314 33 GLY N N 115.089 0.000 1 207 315 34 ASP H H 8.422 0.000 1 208 315 34 ASP HA H 4.514 0.002 1 209 315 34 ASP HB2 H 2.756 0.006 2 210 315 34 ASP HB3 H 2.266 0.001 2 211 315 34 ASP CA C 56.117 0.063 1 212 315 34 ASP CB C 41.562 0.041 1 213 315 34 ASP N N 122.628 0.000 1 214 316 35 ILE H H 8.096 0.000 1 215 316 35 ILE HA H 4.815 0.002 1 216 316 35 ILE HB H 1.889 0.003 1 217 316 35 ILE HG12 H 1.299 0.000 2 218 316 35 ILE HG13 H 1.533 0.000 2 219 316 35 ILE HG2 H 0.730 0.000 1 220 316 35 ILE CA C 58.794 0.028 1 221 316 35 ILE CB C 36.777 0.000 1 222 316 35 ILE N N 119.975 0.000 1 223 317 36 ILE H H 8.617 0.000 1 224 317 36 ILE HA H 3.984 0.002 1 225 317 36 ILE HB H 1.291 0.002 1 226 317 36 ILE HD1 H -0.629 0.001 1 227 317 36 ILE HG12 H 0.857 0.002 2 228 317 36 ILE HG13 H 0.285 0.003 2 229 317 36 ILE HG2 H 0.436 0.003 1 230 317 36 ILE CA C 60.757 0.012 1 231 317 36 ILE CB C 41.192 0.057 1 232 317 36 ILE CD1 C 14.521 0.000 1 233 317 36 ILE CG1 C 29.276 0.020 1 234 317 36 ILE CG2 C 18.785 0.000 1 235 317 36 ILE N N 130.271 0.000 1 236 318 37 THR H H 8.566 0.000 1 237 318 37 THR HA H 4.375 0.003 1 238 318 37 THR HB H 4.151 0.001 1 239 318 37 THR HG2 H 1.232 0.002 . 240 318 37 THR CA C 63.415 0.045 1 241 318 37 THR CB C 69.606 0.042 1 242 318 37 THR CG2 C 21.498 0.000 1 243 318 37 THR N N 124.306 0.000 1 244 319 38 LEU H H 7.949 0.000 1 245 319 38 LEU HA H 4.657 0.001 1 246 319 38 LEU HB2 H 1.238 0.003 2 247 319 38 LEU HB3 H 1.490 0.002 2 248 319 38 LEU HD1 H 0.675 0.000 2 249 319 38 LEU HG H 1.363 0.000 1 250 319 38 LEU CA C 54.659 0.037 1 251 319 38 LEU CB C 44.901 0.021 1 252 319 38 LEU N N 128.116 0.000 1 253 320 39 THR H H 9.126 0.000 1 254 320 39 THR HA H 4.509 0.001 1 255 320 39 THR HB H 4.126 0.005 1 256 320 39 THR HG2 H 1.083 0.001 . 257 320 39 THR CA C 62.428 0.040 1 258 320 39 THR CB C 69.410 0.090 1 259 320 39 THR CG2 C 22.333 0.000 1 260 320 39 THR N N 112.596 0.000 1 261 321 40 ASN H H 7.900 0.000 1 262 321 40 ASN HA H 4.867 0.001 1 263 321 40 ASN HB2 H 2.909 0.001 2 264 321 40 ASN HB3 H 2.521 0.000 2 265 321 40 ASN HD21 H 6.880 0.000 . 266 321 40 ASN HD22 H 6.880 0.000 . 267 321 40 ASN CA C 53.419 0.024 1 268 321 40 ASN CB C 42.098 0.073 1 269 321 40 ASN N N 116.970 0.000 1 270 321 40 ASN ND2 N 113.798 0.010 . 271 322 41 GLN H H 8.668 0.000 1 272 322 41 GLN HA H 4.526 0.004 1 273 322 41 GLN HB2 H 1.946 0.009 2 274 322 41 GLN HB3 H 1.779 0.005 2 275 322 41 GLN HE21 H 6.952 0.000 . 276 322 41 GLN HE22 H 6.634 0.000 . 277 322 41 GLN HG2 H 2.147 0.004 2 278 322 41 GLN CA C 56.117 0.062 1 279 322 41 GLN CB C 29.031 0.048 1 280 322 41 GLN CG C 33.773 0.000 1 281 322 41 GLN N N 123.467 0.000 1 282 322 41 GLN NE2 N 109.804 0.002 . 283 323 42 ILE H H 8.266 0.000 1 284 323 42 ILE HA H 3.874 0.002 1 285 323 42 ILE HB H 1.663 0.000 1 286 323 42 ILE HD1 H 0.542 0.003 1 287 323 42 ILE HG12 H 1.192 0.000 2 288 323 42 ILE HG13 H 0.990 0.000 2 289 323 42 ILE HG2 H 0.698 0.023 1 290 323 42 ILE CA C 62.740 0.043 1 291 323 42 ILE CB C 38.326 0.037 1 292 323 42 ILE CD1 C 12.441 0.000 1 293 323 42 ILE CG2 C 17.031 0.000 1 294 323 42 ILE N N 127.306 0.000 1 295 324 43 ASP H H 8.034 0.000 1 296 324 43 ASP HA H 4.476 0.002 1 297 324 43 ASP HB2 H 3.113 0.002 2 298 324 43 ASP HB3 H 3.049 0.000 2 299 324 43 ASP CA C 53.466 0.047 1 300 324 43 ASP CB C 40.166 0.025 1 301 324 43 ASP N N 118.628 0.000 1 302 325 44 GLU H H 8.919 0.000 1 303 325 44 GLU HA H 3.935 0.001 1 304 325 44 GLU HB2 H 1.993 0.017 2 305 325 44 GLU HB3 H 2.030 0.004 2 306 325 44 GLU HG2 H 2.268 0.000 2 307 325 44 GLU CA C 58.876 0.047 1 308 325 44 GLU CB C 29.428 0.113 1 309 325 44 GLU N N 114.205 0.000 1 310 326 45 ASN H H 8.891 0.000 1 311 326 45 ASN HA H 4.894 0.001 1 312 326 45 ASN HB2 H 2.755 0.003 2 313 326 45 ASN HB3 H 2.147 0.002 2 314 326 45 ASN HD21 H 7.049 0.000 . 315 326 45 ASN HD22 H 7.049 0.000 . 316 326 45 ASN CA C 54.004 0.061 1 317 326 45 ASN CB C 42.671 0.043 1 318 326 45 ASN N N 114.769 0.000 1 319 326 45 ASN ND2 N 116.177 0.002 . 320 327 46 TRP H H 8.107 0.000 1 321 327 46 TRP HA H 4.958 0.001 1 322 327 46 TRP HB2 H 2.790 0.011 2 323 327 46 TRP HB3 H 2.833 0.005 2 324 327 46 TRP HD1 H 7.964 0.008 1 325 327 46 TRP HE1 H 10.061 0.000 1 326 327 46 TRP HE3 H 7.282 0.270 1 327 327 46 TRP HH2 H 7.383 0.000 1 328 327 46 TRP HZ2 H 7.318 0.000 1 329 327 46 TRP HZ3 H 6.991 0.000 1 330 327 46 TRP CA C 57.451 0.048 1 331 327 46 TRP CB C 32.111 0.019 1 332 327 46 TRP CD1 C 130.176 0.015 1 333 327 46 TRP CE3 C 118.747 0.000 1 334 327 46 TRP CH2 C 125.447 0.000 1 335 327 46 TRP CZ2 C 115.092 0.000 1 336 327 46 TRP CZ3 C 121.090 0.000 1 337 327 46 TRP N N 121.332 0.000 1 338 327 46 TRP NE1 N 128.729 0.000 1 339 328 47 TYR H H 8.704 0.000 1 340 328 47 TYR HA H 4.997 0.003 1 341 328 47 TYR HB2 H 2.677 0.004 2 342 328 47 TYR HB3 H 1.732 0.003 2 343 328 47 TYR HD1 H 6.950 0.007 3 344 328 47 TYR HD2 H 6.949 0.000 3 345 328 47 TYR HE1 H 6.687 0.002 3 346 328 47 TYR HE2 H 6.674 0.000 3 347 328 47 TYR CA C 55.783 0.046 1 348 328 47 TYR CB C 42.716 0.043 1 349 328 47 TYR CD1 C 132.445 0.118 3 350 328 47 TYR CE1 C 118.736 0.075 3 351 328 47 TYR N N 121.621 0.000 1 352 329 48 GLU H H 8.765 0.000 1 353 329 48 GLU HA H 5.148 0.002 1 354 329 48 GLU HB2 H 2.052 0.010 2 355 329 48 GLU HB3 H 1.870 0.002 2 356 329 48 GLU HG2 H 2.199 0.005 2 357 329 48 GLU HG3 H 2.083 0.001 2 358 329 48 GLU CA C 54.773 0.036 1 359 329 48 GLU CB C 34.038 0.030 1 360 329 48 GLU CG C 37.361 0.028 1 361 329 48 GLU N N 117.619 0.000 1 362 330 49 GLY H H 8.976 0.000 1 363 330 49 GLY HA2 H 4.244 0.004 2 364 330 49 GLY HA3 H 5.010 0.002 2 365 330 49 GLY CA C 46.449 0.024 1 366 330 49 GLY N N 111.634 0.000 1 367 331 50 MET H H 8.849 0.000 1 368 331 50 MET HA H 5.609 0.002 1 369 331 50 MET HB2 H 1.919 0.001 2 370 331 50 MET HB3 H 1.803 0.002 2 371 331 50 MET HE H 1.994 0.001 1 372 331 50 MET HG2 H 2.370 0.002 2 373 331 50 MET HG3 H 2.388 0.004 2 374 331 50 MET CA C 54.330 0.038 1 375 331 50 MET CB C 37.460 0.038 1 376 331 50 MET CE C 16.632 0.025 1 377 331 50 MET CG C 31.664 0.042 1 378 331 50 MET N N 116.990 0.000 1 379 332 51 LEU H H 8.814 0.000 1 380 332 51 LEU HA H 4.541 0.003 1 381 332 51 LEU HB2 H 1.302 0.003 2 382 332 51 LEU HB3 H 1.752 0.002 2 383 332 51 LEU HD1 H 0.624 0.002 2 384 332 51 LEU HD2 H 0.990 0.004 2 385 332 51 LEU HG H 0.986 0.003 1 386 332 51 LEU CA C 54.796 0.025 1 387 332 51 LEU CB C 46.207 0.030 1 388 332 51 LEU CD1 C 23.291 0.016 2 389 332 51 LEU CG C 27.104 0.029 1 390 332 51 LEU N N 123.875 0.000 1 391 333 52 HIS H H 9.678 0.000 1 392 333 52 HIS HA H 4.491 0.001 1 393 333 52 HIS HB2 H 3.356 0.003 2 394 333 52 HIS HB3 H 3.253 0.000 2 395 333 52 HIS HD2 H 6.711 0.000 1 396 333 52 HIS HE1 H 7.427 0.422 1 397 333 52 HIS CA C 56.221 0.072 1 398 333 52 HIS CB C 28.089 0.019 1 399 333 52 HIS CE1 C 138.499 0.000 1 400 333 52 HIS N N 125.635 0.000 1 401 334 53 GLY H H 8.793 0.000 1 402 334 53 GLY HA2 H 3.716 0.001 2 403 334 53 GLY HA3 H 4.239 0.002 2 404 334 53 GLY CA C 45.624 0.033 1 405 334 53 GLY N N 104.801 0.000 1 406 335 54 GLN H H 7.942 0.000 1 407 335 54 GLN HA H 4.693 0.003 1 408 335 54 GLN HB2 H 2.125 0.004 2 409 335 54 GLN HB3 H 2.225 0.001 2 410 335 54 GLN HE21 H 7.623 0.000 . 411 335 54 GLN HE22 H 6.956 0.000 . 412 335 54 GLN HG2 H 2.406 0.001 2 413 335 54 GLN HG3 H 2.472 0.005 2 414 335 54 GLN CA C 54.267 0.080 1 415 335 54 GLN CB C 31.027 0.033 1 416 335 54 GLN CG C 33.972 0.015 1 417 335 54 GLN N N 121.001 0.000 1 418 335 54 GLN NE2 N 112.484 0.003 . 419 336 55 SER H H 8.589 0.000 1 420 336 55 SER HA H 5.786 0.002 1 421 336 55 SER HB2 H 3.770 0.000 2 422 336 55 SER HB3 H 3.814 0.003 2 423 336 55 SER CA C 56.536 0.040 1 424 336 55 SER CB C 66.145 0.069 1 425 336 55 SER N N 116.373 0.000 1 426 337 56 GLY H H 8.570 0.000 1 427 337 56 GLY HA2 H 4.092 0.002 2 428 337 56 GLY CA C 45.935 0.020 1 429 337 56 GLY N N 109.175 0.000 1 430 338 57 PHE H H 8.132 0.000 1 431 338 57 PHE HA H 6.382 0.002 1 432 338 57 PHE HB2 H 3.047 0.004 2 433 338 57 PHE HB3 H 3.165 0.001 2 434 338 57 PHE HD1 H 7.021 0.005 3 435 338 57 PHE HD2 H 7.057 0.000 3 436 338 57 PHE HE1 H 7.309 0.002 3 437 338 57 PHE CA C 54.624 0.044 1 438 338 57 PHE CB C 42.500 0.020 1 439 338 57 PHE CD1 C 131.429 0.108 3 440 338 57 PHE CE1 C 131.614 0.063 3 441 338 57 PHE N N 116.151 0.000 1 442 339 58 PHE H H 8.996 0.000 1 443 339 58 PHE HA H 5.206 0.002 1 444 339 58 PHE HB2 H 3.556 0.002 2 445 339 58 PHE HB3 H 2.515 0.003 2 446 339 58 PHE HD1 H 7.005 0.000 3 447 339 58 PHE HE1 H 6.951 0.000 3 448 339 58 PHE CA C 55.727 0.030 1 449 339 58 PHE CB C 38.603 0.027 1 450 339 58 PHE CD1 C 133.238 0.006 3 451 339 58 PHE N N 115.933 0.000 1 452 340 59 PRO HA H 4.377 0.003 1 453 340 59 PRO HB2 H 1.348 0.001 2 454 340 59 PRO HB3 H 1.811 0.002 2 455 340 59 PRO HD2 H 2.931 0.002 2 456 340 59 PRO HD3 H 2.376 0.002 2 457 340 59 PRO HG2 H 1.461 0.010 2 458 340 59 PRO HG3 H 0.990 0.000 2 459 340 59 PRO CA C 61.253 0.059 1 460 340 59 PRO CB C 31.280 0.069 1 461 340 59 PRO CD C 50.873 0.045 1 462 340 59 PRO CG C 27.191 0.000 1 463 341 60 ILE H H 7.765 0.000 1 464 341 60 ILE HA H 3.760 0.003 1 465 341 60 ILE HB H 1.489 0.002 1 466 341 60 ILE HD1 H 0.441 0.001 1 467 341 60 ILE HG12 H 1.028 0.005 2 468 341 60 ILE HG13 H 0.444 0.001 2 469 341 60 ILE HG2 H 0.695 0.004 1 470 341 60 ILE CA C 62.867 0.033 1 471 341 60 ILE CB C 38.758 0.028 1 472 341 60 ILE CD1 C 13.513 0.000 1 473 341 60 ILE CG2 C 17.069 0.017 1 474 341 60 ILE N N 121.577 0.000 1 475 342 61 ASN H H 8.206 0.000 1 476 342 61 ASN HA H 4.690 0.001 1 477 342 61 ASN HB2 H 2.841 0.001 2 478 342 61 ASN HB3 H 2.667 0.004 2 479 342 61 ASN HD21 H 7.276 0.000 . 480 342 61 ASN HD22 H 7.276 0.000 . 481 342 61 ASN CA C 54.658 0.047 1 482 342 61 ASN CB C 37.929 0.001 1 483 342 61 ASN N N 113.484 0.000 1 484 342 61 ASN ND2 N 113.713 0.007 . 485 343 62 TYR H H 7.760 0.000 1 486 343 62 TYR HA H 4.688 0.002 1 487 343 62 TYR HB2 H 3.658 0.000 2 488 343 62 TYR HB3 H 3.184 0.003 2 489 343 62 TYR HD1 H 7.113 0.004 3 490 343 62 TYR HD2 H 6.323 0.000 3 491 343 62 TYR HE1 H 6.925 0.005 3 492 343 62 TYR CA C 59.638 0.070 1 493 343 62 TYR CB C 39.908 0.056 1 494 343 62 TYR CD1 C 132.663 0.068 3 495 343 62 TYR CE1 C 119.010 0.000 3 496 343 62 TYR N N 116.420 0.000 1 497 344 63 VAL H H 7.699 0.000 1 498 344 63 VAL HA H 5.236 0.002 1 499 344 63 VAL HB H 1.611 0.001 1 500 344 63 VAL HG2 H 1.058 0.002 2 501 344 63 VAL CA C 58.910 0.051 1 502 344 63 VAL CB C 36.581 0.033 1 503 344 63 VAL CG2 C 17.856 0.005 2 504 344 63 VAL N N 109.504 0.000 1 505 345 64 GLU H H 8.827 0.000 1 506 345 64 GLU HA H 4.826 0.003 1 507 345 64 GLU HB2 H 1.900 0.002 2 508 345 64 GLU HG2 H 2.176 0.000 2 509 345 64 GLU HG3 H 2.095 0.002 2 510 345 64 GLU CA C 53.250 0.017 1 511 345 64 GLU CB C 32.718 0.062 1 512 345 64 GLU CG C 35.666 0.041 1 513 345 64 GLU N N 118.449 0.000 1 514 346 65 ILE H H 9.102 0.000 1 515 346 65 ILE HA H 3.592 0.002 1 516 346 65 ILE HB H 1.944 0.002 1 517 346 65 ILE HD1 H 0.697 0.002 1 518 346 65 ILE HG12 H 1.530 0.001 2 519 346 65 ILE HG13 H 1.278 0.003 2 520 346 65 ILE HG2 H 0.749 0.003 1 521 346 65 ILE CA C 62.277 0.060 1 522 346 65 ILE CB C 36.803 0.035 1 523 346 65 ILE CD1 C 11.465 0.023 1 524 346 65 ILE CG2 C 17.052 0.010 1 525 346 65 ILE N N 126.993 0.000 1 526 347 66 LEU H H 8.169 0.000 1 527 347 66 LEU HA H 4.542 0.002 1 528 347 66 LEU HB2 H 2.032 0.001 2 529 347 66 LEU HB3 H 1.396 0.007 2 530 347 66 LEU HD1 H 0.784 0.004 2 531 347 66 LEU HG H 1.566 0.004 1 532 347 66 LEU CA C 56.040 0.056 1 533 347 66 LEU CB C 42.237 0.050 1 534 347 66 LEU CD1 C 25.795 0.029 2 535 347 66 LEU CG C 27.241 0.045 1 536 347 66 LEU N N 128.234 0.000 1 537 348 67 VAL H H 7.605 0.000 1 538 348 67 VAL HA H 4.069 0.001 1 539 348 67 VAL HB H 2.236 0.001 1 540 348 67 VAL HG2 H 0.806 0.001 2 541 348 67 VAL CA C 62.145 0.033 1 542 348 67 VAL CB C 34.484 0.030 1 543 348 67 VAL CG2 C 20.727 0.005 2 544 348 67 VAL N N 120.997 0.000 1 545 349 68 ALA H H 8.326 0.000 1 546 349 68 ALA HA H 4.063 0.001 1 547 349 68 ALA HB H 1.386 0.004 1 548 349 68 ALA CA C 52.017 0.052 1 549 349 68 ALA CB C 19.627 0.012 1 550 349 68 ALA N N 127.179 0.000 1 551 350 69 LEU H H 8.064 0.000 1 552 350 69 LEU HA H 4.271 0.003 1 553 350 69 LEU HB2 H 1.648 0.000 2 554 350 69 LEU HB3 H 1.594 0.003 2 555 350 69 LEU HD1 H 0.784 0.000 2 556 350 69 LEU HD2 H 0.935 0.005 2 557 350 69 LEU HG H 2.022 0.000 1 558 350 69 LEU CA C 53.688 0.046 1 559 350 69 LEU CB C 41.868 0.040 1 560 350 69 LEU N N 119.661 0.000 1 561 351 70 PRO HA H 4.432 0.001 1 562 351 70 PRO HB2 H 2.262 0.000 2 563 351 70 PRO HB3 H 1.963 0.000 2 564 351 70 PRO HD2 H 3.806 0.002 2 565 351 70 PRO HD3 H 3.677 0.003 2 566 351 70 PRO HG2 H 2.040 0.000 2 567 351 70 PRO CA C 63.413 0.048 1 568 351 70 PRO CB C 31.886 0.013 1 569 351 70 PRO CD C 50.629 0.060 1 570 352 71 HIS H H 7.990 0.000 1 571 352 71 HIS HA H 4.467 0.002 1 572 352 71 HIS HB2 H 3.120 0.000 2 573 352 71 HIS HB3 H 3.205 0.000 2 574 352 71 HIS HD2 H 8.306 0.000 1 575 352 71 HIS HE1 H 8.406 0.000 1 576 352 71 HIS CA C 57.098 0.048 1 577 352 71 HIS CD2 C 137.338 0.000 1 578 352 71 HIS CE1 C 136.450 0.000 1 579 352 71 HIS N N 123.633 0.000 1 stop_ save_