data_18119 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ITK-SH3 ; _BMRB_accession_number 18119 _BMRB_flat_file_name bmr18119.str _Entry_type original _Submission_date 2011-12-05 _Accession_date 2011-12-05 _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 Kristiansen 'Per Eugen' . . 2 'Bie Andersen' 'Thorny Cesilie' . . 3 Huszenicza Zsuzsi . . 4 Andreotti Amy H. . 5 Spurkland Anne . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 395 "13C chemical shifts" 276 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-12-04 original author . stop_ _Original_release_date 2012-12-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The SH3 domains of the Tec family kinase Itk and the Src family kinase Lck compete for adjacent sites on T-cell specific adapter protein' _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 'Bie Andersen' 'Thorny Cesilie' . . 2 Kristiansen 'Per Eugen' . . 3 Huszenicza Zsuzsi . . 4 Andreotti Amy H. . 5 Spurkland Anne . . 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 ITK-SH3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ITK-SH3 $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 7658.411 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; GPLGSPEETVVIALYDYQTN DPQELALRRNEEYCLLDSSE IHWWRVQDRNGHEGYVPSSY LVEKSP ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 PRO 7 GLU 8 GLU 9 THR 10 VAL 11 VAL 12 ILE 13 ALA 14 LEU 15 TYR 16 ASP 17 TYR 18 GLN 19 THR 20 ASN 21 ASP 22 PRO 23 GLN 24 GLU 25 LEU 26 ALA 27 LEU 28 ARG 29 ARG 30 ASN 31 GLU 32 GLU 33 TYR 34 CYS 35 LEU 36 LEU 37 ASP 38 SER 39 SER 40 GLU 41 ILE 42 HIS 43 TRP 44 TRP 45 ARG 46 VAL 47 GLN 48 ASP 49 ARG 50 ASN 51 GLY 52 HIS 53 GLU 54 GLY 55 TYR 56 VAL 57 PRO 58 SER 59 SER 60 TYR 61 LEU 62 VAL 63 GLU 64 LYS 65 SER 66 PRO 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 BMRB 10211 "SH3 domain" 98.48 85 96.92 96.92 4.78e-37 PDB 2LMJ Itk-Sh3 100.00 66 100.00 100.00 3.76e-40 PDB 2YUQ "Solution Structure Of The Sh3 Domain Of Human Tyrosine- Protein Kinase ItkTSK" 98.48 85 96.92 96.92 4.78e-37 DBJ BAA02873 "ITK [Homo sapiens]" 98.48 620 96.92 96.92 1.57e-34 DBJ BAD92859 "IL2-inducible T-cell kinase variant [Homo sapiens]" 98.48 376 96.92 96.92 3.87e-35 DBJ BAG35699 "unnamed protein product [Homo sapiens]" 98.48 620 96.92 96.92 1.57e-34 DBJ BAJ20704 "IL2-inducible T-cell kinase [synthetic construct]" 98.48 620 96.92 96.92 1.57e-34 GB AAA36748 "tyrosine kinase [Homo sapiens]" 98.48 620 96.92 96.92 1.57e-34 GB AAB28072 "EMT [Homo sapiens]" 98.48 620 96.92 96.92 1.69e-34 GB AAI09078 "IL2-inducible T-cell kinase [Homo sapiens]" 98.48 620 96.92 96.92 1.57e-34 GB AAI09079 "IL2-inducible T-cell kinase [Homo sapiens]" 98.48 620 96.92 96.92 1.57e-34 GB AAQ02517 "IL2-inducible T-cell kinase, partial [synthetic construct]" 98.48 621 96.92 96.92 1.59e-34 REF NP_001253373 "tyrosine-protein kinase ITK/TSK [Macaca mulatta]" 98.48 620 96.92 96.92 1.67e-34 REF NP_005537 "tyrosine-protein kinase ITK/TSK [Homo sapiens]" 98.48 620 96.92 96.92 1.57e-34 REF XP_001136073 "PREDICTED: tyrosine-protein kinase ITK/TSK isoform X1 [Pan troglodytes]" 98.48 620 96.92 96.92 1.38e-34 REF XP_003782051 "PREDICTED: tyrosine-protein kinase ITK/TSK [Otolemur garnettii]" 90.91 620 98.33 98.33 3.15e-31 REF XP_004042942 "PREDICTED: tyrosine-protein kinase ITK/TSK [Gorilla gorilla gorilla]" 98.48 620 96.92 96.92 1.50e-34 SP Q08881 "RecName: Full=Tyrosine-protein kinase ITK/TSK; AltName: Full=Interleukin-2-inducible T-cell kinase; Short=IL-2-inducible T-cell" 98.48 620 96.92 96.92 1.57e-34 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli bl21 pGex-6P-1 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-98% 13C; U-98% 15N]' H2O 95 % 'natural abundance' D2O 5 % '[U-98% 2H]' DSS 0.2 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.0 mM '[U-98% 13C; U-98% 15N]' D2O 100 % '[U-99.98% 2H]' DSS 0.2 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address 'T. D. Goddard and D. G. Kneller,' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.0 loop_ _Vendor _Address _Electronic_address 'Fred Damberger' . . 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1p4 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II' _Field_strength 600 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HBHANH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_CCH-TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_1H_24 _Saveframe_category NMR_applied_experiment _Experiment_name 1H _Sample_label $sample_1 save_ save_1H_25 _Saveframe_category NMR_applied_experiment _Experiment_name 1H _Sample_label $sample_2 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' 20 1 mM pH 6.5 0.05 pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 1 mM pH 6.5 0.05 pH pressure 1 . atm temperature 293 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 1 mM pH 6.5 0.05 pH pressure 1 . atm temperature 288 . K stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 1 mM pH 6.5 0.05 pH pressure 1 . atm temperature 283 . K stop_ save_ save_sample_conditions_5 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 1 mM pH 6.5 0.05 pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_6 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 1 mM pH 6.5 0.05 pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D 1H-15N NOESY' '3D HNCO' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D CCH-TOCSY' '3D 1H-13C NOESY' 1H stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ITK-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 1 1 GLY HA2 H 3.963 0.000 2 2 1 1 GLY HA3 H 3.963 0.000 2 3 1 1 GLY CA C 43.296 0.000 1 4 2 2 PRO HA H 4.454 0.000 1 5 2 2 PRO HB2 H 2.291 0.000 2 6 2 2 PRO HB3 H 1.936 0.000 2 7 2 2 PRO HG2 H 1.989 0.000 2 8 2 2 PRO HG3 H 1.989 0.000 2 9 2 2 PRO HD2 H 3.564 0.000 2 10 2 2 PRO HD3 H 3.564 0.000 2 11 2 2 PRO CA C 62.989 0.000 1 12 2 2 PRO CB C 32.198 0.000 1 13 2 2 PRO CG C 26.837 0.000 1 14 2 2 PRO CD C 49.592 0.000 1 15 3 3 LEU H H 8.577 0.000 1 16 3 3 LEU HA H 4.306 0.000 1 17 3 3 LEU HB2 H 1.610 0.000 2 18 3 3 LEU HB3 H 1.671 0.000 2 19 3 3 LEU HG H 1.155 0.000 1 20 3 3 LEU HD1 H 0.874 0.000 . 21 3 3 LEU HD2 H 0.920 0.000 . 22 3 3 LEU C C 177.896 0.000 1 23 3 3 LEU CA C 55.428 0.000 1 24 3 3 LEU CB C 41.933 0.000 1 25 3 3 LEU CG C 26.809 0.000 1 26 3 3 LEU CD1 C 23.525 0.000 2 27 3 3 LEU CD2 C 24.716 0.000 2 28 3 3 LEU N N 122.257 0.000 1 29 4 4 GLY H H 8.556 0.000 1 30 4 4 GLY HA2 H 4.014 0.000 2 31 4 4 GLY HA3 H 3.874 0.000 2 32 4 4 GLY C C 173.937 0.000 1 33 4 4 GLY CA C 45.110 0.000 1 34 4 4 GLY N N 110.428 0.000 1 35 5 5 SER H H 8.045 0.000 1 36 5 5 SER HA H 4.763 0.000 1 37 5 5 SER HB2 H 3.910 0.000 2 38 5 5 SER HB3 H 3.839 0.000 2 39 5 5 SER C C 172.943 0.000 1 40 5 5 SER CA C 56.352 0.000 1 41 5 5 SER CB C 63.008 0.000 1 42 5 5 SER N N 117.126 0.000 1 43 6 6 PRO HA H 4.454 0.000 1 44 6 6 PRO HB2 H 2.282 0.000 2 45 6 6 PRO HB3 H 1.945 0.000 2 46 6 6 PRO HG2 H 1.946 0.000 2 47 6 6 PRO HG3 H 2.025 0.000 2 48 6 6 PRO HD2 H 3.757 0.000 2 49 6 6 PRO HD3 H 3.815 0.000 2 50 6 6 PRO CA C 63.333 0.000 1 51 6 6 PRO CB C 31.786 0.000 1 52 6 6 PRO CG C 26.906 0.000 1 53 6 6 PRO CD C 50.668 0.000 1 54 7 7 GLU H H 8.362 0.000 1 55 7 7 GLU HA H 4.255 0.000 1 56 7 7 GLU HB2 H 2.055 0.000 2 57 7 7 GLU HB3 H 1.899 0.000 2 58 7 7 GLU HG2 H 2.248 0.000 2 59 7 7 GLU HG3 H 2.248 0.000 2 60 7 7 GLU C C 176.152 0.000 1 61 7 7 GLU CA C 56.244 0.000 1 62 7 7 GLU CB C 29.729 0.000 1 63 7 7 GLU CG C 36.225 0.000 1 64 7 7 GLU N N 119.707 0.000 1 65 8 8 GLU H H 8.204 0.000 1 66 8 8 GLU HA H 4.293 0.000 1 67 8 8 GLU HB2 H 1.953 0.000 2 68 8 8 GLU HB3 H 2.043 0.000 2 69 8 8 GLU HG2 H 2.223 0.000 2 70 8 8 GLU HG3 H 2.223 0.000 2 71 8 8 GLU CA C 56.216 0.000 1 72 8 8 GLU CB C 30.152 0.000 1 73 8 8 GLU CG C 36.225 0.000 1 74 8 8 GLU N N 121.201 0.000 1 75 9 9 THR H H 8.721 0.000 1 76 9 9 THR HA H 4.382 0.000 1 77 9 9 THR HB H 4.090 0.000 1 78 9 9 THR HG2 H 1.157 0.000 . 79 9 9 THR C C 172.862 0.000 1 80 9 9 THR CA C 62.473 0.000 1 81 9 9 THR CB C 69.635 0.000 1 82 9 9 THR CG2 C 21.659 0.000 1 83 9 9 THR N N 120.092 0.000 1 84 10 10 VAL H H 8.686 0.000 1 85 10 10 VAL HA H 4.788 0.000 1 86 10 10 VAL HB H 1.947 0.000 1 87 10 10 VAL HG1 H 0.951 0.000 . 88 10 10 VAL HG2 H 0.951 0.000 . 89 10 10 VAL C C 175.761 0.000 1 90 10 10 VAL CA C 61.658 0.000 1 91 10 10 VAL CB C 32.897 0.000 1 92 10 10 VAL CG1 C 21.897 0.000 2 93 10 10 VAL CG2 C 21.897 0.000 2 94 10 10 VAL N N 128.029 0.000 1 95 11 11 VAL H H 9.205 0.000 1 96 11 11 VAL HA H 5.253 0.000 1 97 11 11 VAL HB H 2.165 0.000 1 98 11 11 VAL HG1 H 0.951 0.000 . 99 11 11 VAL HG2 H 0.951 0.000 . 100 11 11 VAL C C 173.464 0.000 1 101 11 11 VAL CA C 57.635 0.000 1 102 11 11 VAL CB C 35.021 0.000 1 103 11 11 VAL CG1 C 22.784 0.000 2 104 11 11 VAL CG2 C 20.123 0.000 2 105 11 11 VAL N N 119.001 0.000 1 106 12 12 ILE H H 9.408 0.000 1 107 12 12 ILE HA H 5.075 0.000 1 108 12 12 ILE HB H 1.598 0.000 1 109 12 12 ILE HG12 H 1.437 0.000 2 110 12 12 ILE HG13 H 1.050 0.000 2 111 12 12 ILE HG2 H 0.824 0.000 . 112 12 12 ILE HD1 H 0.823 0.000 . 113 12 12 ILE C C 176.267 0.000 1 114 12 12 ILE CA C 58.517 0.000 1 115 12 12 ILE CB C 40.875 0.000 1 116 12 12 ILE CG1 C 28.174 0.000 1 117 12 12 ILE CG2 C 17.596 0.000 1 118 12 12 ILE CD1 C 13.709 0.000 1 119 12 12 ILE N N 121.019 0.000 1 120 13 13 ALA H H 8.174 0.000 1 121 13 13 ALA HA H 4.997 0.000 1 122 13 13 ALA HB H 1.699 0.000 . 123 13 13 ALA CA C 51.284 0.000 1 124 13 13 ALA CB C 20.026 0.000 1 125 13 13 ALA N N 125.370 0.000 1 126 14 14 LEU H H 9.409 0.000 1 127 14 14 LEU HA H 3.891 0.000 1 128 14 14 LEU HB2 H 0.866 0.000 2 129 14 14 LEU HB3 H 0.446 0.000 2 130 14 14 LEU HG H 1.207 0.000 1 131 14 14 LEU HD1 H 0.661 0.000 . 132 14 14 LEU HD2 H 0.656 0.000 . 133 14 14 LEU C C 175.664 0.000 1 134 14 14 LEU CA C 55.631 0.000 1 135 14 14 LEU CB C 43.662 0.000 1 136 14 14 LEU CG C 26.195 0.000 1 137 14 14 LEU CD1 C 25.103 0.000 2 138 14 14 LEU CD2 C 22.511 0.000 2 139 14 14 LEU N N 126.292 0.000 1 140 15 15 TYR H H 6.906 0.000 1 141 15 15 TYR HA H 4.729 0.000 1 142 15 15 TYR HB2 H 2.334 0.000 2 143 15 15 TYR HB3 H 3.216 0.000 2 144 15 15 TYR HD1 H 6.528 0.000 3 145 15 15 TYR HD2 H 6.528 0.000 3 146 15 15 TYR HE1 H 6.578 0.000 3 147 15 15 TYR HE2 H 6.578 0.000 3 148 15 15 TYR C C 173.709 0.000 1 149 15 15 TYR CA C 53.305 0.000 1 150 15 15 TYR CB C 42.243 0.000 1 151 15 15 TYR CD1 C 133.854 0.000 3 152 15 15 TYR CD2 C 133.854 0.000 3 153 15 15 TYR CE1 C 117.341 0.000 3 154 15 15 TYR CE2 C 117.341 0.000 3 155 15 15 TYR N N 110.511 0.000 1 156 16 16 ASP H H 8.282 0.000 1 157 16 16 ASP HA H 4.438 0.000 1 158 16 16 ASP HB2 H 2.733 0.000 2 159 16 16 ASP HB3 H 2.660 0.000 2 160 16 16 ASP C C 175.990 0.000 1 161 16 16 ASP CA C 54.348 0.000 1 162 16 16 ASP CB C 39.512 0.000 1 163 16 16 ASP N N 117.114 0.000 1 164 17 17 TYR H H 8.722 0.000 1 165 17 17 TYR HA H 4.915 0.000 1 166 17 17 TYR HB2 H 2.960 0.000 2 167 17 17 TYR HB3 H 2.670 0.000 2 168 17 17 TYR HD1 H 7.167 0.000 3 169 17 17 TYR HD2 H 7.167 0.000 3 170 17 17 TYR HE1 H 6.846 0.000 3 171 17 17 TYR HE2 H 6.846 0.000 3 172 17 17 TYR C C 173.775 0.000 1 173 17 17 TYR CA C 57.555 0.000 1 174 17 17 TYR CB C 42.072 0.000 1 175 17 17 TYR CD1 C 132.870 0.000 3 176 17 17 TYR CD2 C 132.870 0.000 3 177 17 17 TYR CE1 C 117.669 0.000 3 178 17 17 TYR CE2 C 117.669 0.000 3 179 17 17 TYR N N 121.848 0.000 1 180 18 18 GLN H H 7.966 0.000 1 181 18 18 GLN HA H 4.512 0.000 1 182 18 18 GLN HB2 H 1.885 0.000 2 183 18 18 GLN HB3 H 1.832 0.000 2 184 18 18 GLN HG2 H 2.257 0.000 2 185 18 18 GLN HG3 H 2.257 0.000 2 186 18 18 GLN HE21 H 6.807 0.000 2 187 18 18 GLN HE22 H 7.788 0.000 2 188 18 18 GLN C C 173.896 0.000 1 189 18 18 GLN CA C 54.011 0.000 1 190 18 18 GLN CB C 29.729 0.000 1 191 18 18 GLN CG C 33.366 0.000 1 192 18 18 GLN N N 126.102 0.000 1 193 18 18 GLN NE2 N 111.915 0.000 1 194 19 19 THR H H 7.959 0.000 1 195 19 19 THR HA H 4.333 0.000 1 196 19 19 THR HB H 4.014 0.000 1 197 19 19 THR HG2 H 0.951 0.000 . 198 19 19 THR CA C 59.704 0.000 1 199 19 19 THR CB C 68.914 0.000 1 200 19 19 THR CG2 C 19.645 0.000 1 201 19 19 THR N N 114.963 0.000 1 202 20 20 ASN H H 8.707 0.000 1 203 20 20 ASN HA H 4.909 0.000 1 204 20 20 ASN HB2 H 2.670 0.000 2 205 20 20 ASN HB3 H 2.883 0.000 2 206 20 20 ASN HD21 H 6.837 0.000 2 207 20 20 ASN HD22 H 7.581 0.000 2 208 20 20 ASN CA C 52.183 0.000 1 209 20 20 ASN CB C 39.673 0.000 1 210 20 20 ASN N N 121.557 0.000 1 211 20 20 ASN ND2 N 112.945 0.000 1 212 21 21 ASP H H 8.337 0.000 1 213 21 21 ASP HA H 4.859 0.000 1 214 21 21 ASP HB2 H 2.569 0.000 2 215 21 21 ASP HB3 H 2.429 0.000 2 216 21 21 ASP C C 176.104 0.000 1 217 21 21 ASP CA C 51.806 0.000 1 218 21 21 ASP CB C 42.907 0.000 1 219 21 21 ASP N N 124.744 0.000 1 220 22 22 PRO HA H 4.498 0.000 1 221 22 22 PRO HB2 H 2.034 0.000 2 222 22 22 PRO HB3 H 2.388 0.000 2 223 22 22 PRO HG2 H 2.034 0.000 2 224 22 22 PRO HG3 H 2.034 0.000 2 225 22 22 PRO HD2 H 3.966 0.000 2 226 22 22 PRO HD3 H 3.824 0.000 2 227 22 22 PRO CA C 64.412 0.000 1 228 22 22 PRO CB C 32.198 0.000 1 229 22 22 PRO CG C 26.906 0.000 1 230 22 22 PRO CD C 51.168 0.000 1 231 23 23 GLN H H 8.906 0.000 1 232 23 23 GLN HA H 4.564 0.000 1 233 23 23 GLN HB2 H 2.312 0.000 2 234 23 23 GLN HB3 H 2.139 0.000 2 235 23 23 GLN HG2 H 2.406 0.000 2 236 23 23 GLN HG3 H 2.406 0.000 2 237 23 23 GLN HE21 H 6.730 0.000 2 238 23 23 GLN CA C 55.894 0.000 1 239 23 23 GLN CB C 29.403 0.000 1 240 23 23 GLN CG C 34.451 0.000 1 241 23 23 GLN N N 116.081 0.000 1 242 24 24 GLU H H 7.892 0.000 1 243 24 24 GLU HA H 5.357 0.000 1 244 24 24 GLU HB2 H 2.264 0.000 2 245 24 24 GLU HB3 H 2.418 0.000 2 246 24 24 GLU HG2 H 2.211 0.000 2 247 24 24 GLU HG3 H 2.211 0.000 2 248 24 24 GLU C C 174.507 0.000 1 249 24 24 GLU CA C 55.002 0.000 1 250 24 24 GLU CB C 33.242 0.000 1 251 24 24 GLU CG C 36.528 0.000 1 252 24 24 GLU N N 120.362 0.000 1 253 25 25 LEU H H 7.556 0.000 1 254 25 25 LEU HA H 4.397 0.000 1 255 25 25 LEU HB2 H 0.696 0.000 2 256 25 25 LEU HB3 H 1.343 0.000 2 257 25 25 LEU HG H 1.785 0.000 1 258 25 25 LEU HD1 H 0.809 0.000 . 259 25 25 LEU HD2 H 0.801 0.000 . 260 25 25 LEU CA C 53.209 0.000 1 261 25 25 LEU CB C 45.446 0.000 1 262 25 25 LEU CG C 26.356 0.000 1 263 25 25 LEU CD1 C 24.665 0.000 2 264 25 25 LEU CD2 C 24.431 0.000 2 265 25 25 LEU N N 121.981 0.000 1 266 26 26 ALA H H 7.822 0.000 1 267 26 26 ALA HA H 4.579 0.000 1 268 26 26 ALA HB H 1.445 0.000 . 269 26 26 ALA CA C 51.605 0.000 1 270 26 26 ALA CB C 19.224 0.000 1 271 26 26 ALA N N 124.532 0.000 1 272 27 27 LEU H H 8.665 0.000 1 273 27 27 LEU HA H 5.016 0.000 1 274 27 27 LEU HB2 H 2.035 0.000 2 275 27 27 LEU HB3 H 1.293 0.000 2 276 27 27 LEU HG H 1.670 0.000 1 277 27 27 LEU HD1 H 0.110 0.000 . 278 27 27 LEU HD2 H 0.118 0.000 . 279 27 27 LEU CA C 52.773 0.000 1 280 27 27 LEU CB C 45.090 0.000 1 281 27 27 LEU CG C 25.600 0.000 1 282 27 27 LEU CD1 C 21.957 0.000 2 283 27 27 LEU CD2 C 21.957 0.000 2 284 27 27 LEU N N 116.990 0.000 1 285 28 28 ARG H H 8.317 0.000 1 286 28 28 ARG HA H 4.977 0.000 1 287 28 28 ARG HB2 H 1.823 0.000 2 288 28 28 ARG HB3 H 1.702 0.000 2 289 28 28 ARG HG2 H 1.643 0.000 2 290 28 28 ARG HG3 H 1.688 0.000 2 291 28 28 ARG HD2 H 3.291 0.000 2 292 28 28 ARG HD3 H 3.291 0.000 2 293 28 28 ARG C C 174.617 0.000 1 294 28 28 ARG CA C 53.546 0.000 1 295 28 28 ARG CB C 32.304 0.000 1 296 28 28 ARG CG C 27.112 0.000 1 297 28 28 ARG CD C 43.135 0.000 1 298 28 28 ARG N N 123.396 0.000 1 299 29 29 ARG H H 8.893 0.000 1 300 29 29 ARG HA H 3.355 0.000 1 301 29 29 ARG HB2 H 1.661 0.000 2 302 29 29 ARG HB3 H 1.541 0.000 2 303 29 29 ARG HG2 H 1.399 0.000 2 304 29 29 ARG HG3 H 1.399 0.000 2 305 29 29 ARG HD2 H 3.268 0.000 2 306 29 29 ARG HD3 H 3.204 0.000 2 307 29 29 ARG C C 176.348 0.000 1 308 29 29 ARG CA C 57.956 0.000 1 309 29 29 ARG CB C 30.210 0.000 1 310 29 29 ARG CG C 26.536 0.000 1 311 29 29 ARG CD C 43.662 0.000 1 312 29 29 ARG N N 123.761 0.000 1 313 30 30 ASN H H 9.223 0.000 1 314 30 30 ASN HA H 4.222 0.000 1 315 30 30 ASN HB2 H 3.010 0.000 2 316 30 30 ASN HB3 H 3.319 0.000 2 317 30 30 ASN HD21 H 6.756 0.000 2 318 30 30 ASN HD22 H 7.534 0.000 2 319 30 30 ASN CA C 55.647 0.000 1 320 30 30 ASN CB C 37.437 0.000 1 321 30 30 ASN N N 117.450 0.000 1 322 30 30 ASN ND2 N 111.888 0.000 1 323 31 31 GLU H H 8.396 0.000 1 324 31 31 GLU HA H 4.394 0.000 1 325 31 31 GLU HB2 H 2.286 0.000 2 326 31 31 GLU HB3 H 2.286 0.000 2 327 31 31 GLU HG2 H 2.069 0.000 2 328 31 31 GLU HG3 H 2.254 0.000 2 329 31 31 GLU CA C 56.585 0.000 1 330 31 31 GLU CB C 29.606 0.000 1 331 31 31 GLU CG C 36.940 0.000 1 332 31 31 GLU N N 122.520 0.000 1 333 32 32 GLU H H 7.914 0.000 1 334 32 32 GLU HA H 5.023 0.000 1 335 32 32 GLU HB2 H 1.763 0.000 2 336 32 32 GLU HB3 H 1.763 0.000 2 337 32 32 GLU HG2 H 2.007 0.000 2 338 32 32 GLU HG3 H 2.299 0.000 2 339 32 32 GLU C C 175.566 0.000 1 340 32 32 GLU CA C 54.853 0.000 1 341 32 32 GLU CB C 31.733 0.000 1 342 32 32 GLU CG C 36.597 0.000 1 343 32 32 GLU N N 118.984 0.000 1 344 33 33 TYR H H 9.329 0.000 1 345 33 33 TYR HA H 4.674 0.000 1 346 33 33 TYR HB2 H 2.429 0.000 2 347 33 33 TYR HB3 H 2.771 0.000 2 348 33 33 TYR HD1 H 6.799 0.000 3 349 33 33 TYR HD2 H 6.799 0.000 3 350 33 33 TYR HE1 H 6.919 0.000 3 351 33 33 TYR HE2 H 6.919 0.000 3 352 33 33 TYR C C 174.198 0.000 1 353 33 33 TYR CA C 56.432 0.000 1 354 33 33 TYR CB C 41.998 0.000 1 355 33 33 TYR CD1 C 132.614 0.000 3 356 33 33 TYR CD2 C 132.614 0.000 3 357 33 33 TYR CE1 C 119.410 0.000 3 358 33 33 TYR CE2 C 119.410 0.000 3 359 33 33 TYR N N 118.809 0.000 1 360 34 34 CYS H H 9.087 0.000 1 361 34 34 CYS HA H 4.940 0.000 1 362 34 34 CYS HB2 H 2.859 0.000 2 363 34 34 CYS HB3 H 2.888 0.000 2 364 34 34 CYS C C 174.931 0.000 1 365 34 34 CYS CA C 57.934 0.000 1 366 34 34 CYS CB C 28.335 0.000 1 367 34 34 CYS N N 119.825 0.000 1 368 35 35 LEU H H 8.936 0.000 1 369 35 35 LEU HA H 4.321 0.000 1 370 35 35 LEU HB2 H 1.159 0.000 2 371 35 35 LEU HB3 H 1.881 0.000 2 372 35 35 LEU HG H 1.177 0.000 1 373 35 35 LEU HD1 H 0.425 0.000 . 374 35 35 LEU HD2 H 0.637 0.000 . 375 35 35 LEU CA C 55.429 0.000 1 376 35 35 LEU CB C 42.920 0.000 1 377 35 35 LEU CG C 26.589 0.000 1 378 35 35 LEU CD1 C 25.342 0.000 2 379 35 35 LEU CD2 C 24.200 0.000 2 380 35 35 LEU N N 128.148 0.000 1 381 36 36 LEU H H 8.853 0.000 1 382 36 36 LEU HA H 4.532 0.000 1 383 36 36 LEU HB2 H 1.426 0.000 2 384 36 36 LEU HB3 H 1.254 0.000 2 385 36 36 LEU HG H 1.502 0.000 1 386 36 36 LEU HD1 H 0.733 0.000 . 387 36 36 LEU HD2 H 0.733 0.000 . 388 36 36 LEU C C 177.391 0.000 1 389 36 36 LEU CA C 55.300 0.000 1 390 36 36 LEU CB C 42.714 0.000 1 391 36 36 LEU CG C 25.943 0.000 1 392 36 36 LEU CD1 C 21.888 0.000 2 393 36 36 LEU N N 126.934 0.000 1 394 37 37 ASP H H 7.532 0.000 1 395 37 37 ASP HA H 4.750 0.000 1 396 37 37 ASP HB2 H 2.674 0.000 2 397 37 37 ASP HB3 H 2.674 0.000 2 398 37 37 ASP C C 175.028 0.000 1 399 37 37 ASP CA C 54.452 0.000 1 400 37 37 ASP CB C 43.405 0.000 1 401 37 37 ASP N N 115.232 0.000 1 402 38 38 SER H H 8.947 0.000 1 403 38 38 SER HA H 4.063 0.000 1 404 38 38 SER HB2 H 2.993 0.000 2 405 38 38 SER HB3 H 2.111 0.000 2 406 38 38 SER C C 173.969 0.000 1 407 38 38 SER CA C 56.644 0.000 1 408 38 38 SER CB C 62.046 0.000 1 409 38 38 SER N N 123.573 0.000 1 410 39 39 SER H H 8.554 0.000 1 411 39 39 SER HA H 4.063 0.000 1 412 39 39 SER HB2 H 3.976 0.000 2 413 39 39 SER HB3 H 3.976 0.000 2 414 39 39 SER C C 175.322 0.000 1 415 39 39 SER CA C 61.512 0.000 1 416 39 39 SER CB C 63.154 0.000 1 417 39 39 SER N N 118.573 0.000 1 418 40 40 GLU H H 8.791 0.000 1 419 40 40 GLU HA H 4.706 0.000 1 420 40 40 GLU HB2 H 2.420 0.000 2 421 40 40 GLU HB3 H 2.611 0.000 2 422 40 40 GLU HG2 H 2.557 0.000 2 423 40 40 GLU HG3 H 2.438 0.000 2 424 40 40 GLU C C 176.625 0.000 1 425 40 40 GLU CA C 55.230 0.000 1 426 40 40 GLU CB C 29.889 0.000 1 427 40 40 GLU CG C 36.624 0.000 1 428 40 40 GLU N N 124.126 0.000 1 429 41 41 ILE H H 8.193 0.000 1 430 41 41 ILE HA H 4.008 0.000 1 431 41 41 ILE HB H 1.629 0.000 1 432 41 41 ILE HG12 H 1.369 0.000 2 433 41 41 ILE HG13 H 1.141 0.000 2 434 41 41 ILE HG2 H 0.509 0.000 . 435 41 41 ILE HD1 H 0.858 0.000 . 436 41 41 ILE C C 178.417 0.000 1 437 41 41 ILE CA C 64.291 0.000 1 438 41 41 ILE CB C 38.069 0.000 1 439 41 41 ILE CG1 C 27.603 0.000 1 440 41 41 ILE CG2 C 16.439 0.000 1 441 41 41 ILE CD1 C 12.793 0.000 1 442 41 41 ILE N N 117.418 0.000 1 443 42 42 HIS H H 8.647 0.000 1 444 42 42 HIS HA H 4.363 0.000 1 445 42 42 HIS HB2 H 3.114 0.000 2 446 42 42 HIS HB3 H 2.873 0.000 2 447 42 42 HIS HD2 H 7.102 0.000 1 448 42 42 HIS HE1 H 7.991 0.000 1 449 42 42 HIS C C 175.419 0.000 1 450 42 42 HIS CA C 57.635 0.000 1 451 42 42 HIS CB C 30.931 0.000 1 452 42 42 HIS CE1 C 137.938 0.000 1 453 42 42 HIS N N 116.423 0.000 1 454 43 43 TRP H H 7.448 0.000 1 455 43 43 TRP HA H 5.171 0.000 1 456 43 43 TRP HB2 H 2.849 0.000 2 457 43 43 TRP HB3 H 2.999 0.000 2 458 43 43 TRP HD1 H 7.127 0.000 1 459 43 43 TRP HE1 H 10.010 0.000 1 460 43 43 TRP HE3 H 7.138 0.000 1 461 43 43 TRP HZ2 H 7.355 0.000 1 462 43 43 TRP HZ3 H 6.693 0.000 1 463 43 43 TRP HH2 H 7.213 0.000 1 464 43 43 TRP C C 174.198 0.000 1 465 43 43 TRP CA C 55.711 0.000 1 466 43 43 TRP CB C 31.733 0.000 1 467 43 43 TRP CD1 C 127.438 0.000 1 468 43 43 TRP CE3 C 119.441 0.000 1 469 43 43 TRP CZ2 C 114.279 0.000 1 470 43 43 TRP CZ3 C 121.020 0.000 1 471 43 43 TRP CH2 C 125.329 0.000 1 472 43 43 TRP N N 121.017 0.000 1 473 43 43 TRP NE1 N 128.565 0.000 1 474 44 44 TRP H H 9.259 0.000 1 475 44 44 TRP HA H 5.530 0.000 1 476 44 44 TRP HB2 H 2.695 0.000 2 477 44 44 TRP HB3 H 2.973 0.000 2 478 44 44 TRP HD1 H 7.369 0.000 1 479 44 44 TRP HE1 H 9.530 0.000 1 480 44 44 TRP HE3 H 7.164 0.000 1 481 44 44 TRP HZ2 H 7.566 0.000 1 482 44 44 TRP HZ3 H 6.797 0.000 1 483 44 44 TRP HH2 H 7.223 0.000 1 484 44 44 TRP C C 174.637 0.000 1 485 44 44 TRP CA C 53.242 0.000 1 486 44 44 TRP CB C 32.245 0.000 1 487 44 44 TRP CD1 C 124.741 0.000 1 488 44 44 TRP CE3 C 120.875 0.000 1 489 44 44 TRP CZ2 C 114.476 0.000 1 490 44 44 TRP CZ3 C 120.654 0.000 1 491 44 44 TRP CH2 C 125.032 0.000 1 492 44 44 TRP N N 124.515 0.000 1 493 44 44 TRP NE1 N 128.863 0.000 1 494 45 45 ARG H H 8.893 0.000 1 495 45 45 ARG HA H 4.725 0.000 1 496 45 45 ARG HB2 H 1.648 0.000 2 497 45 45 ARG HB3 H 1.230 0.000 2 498 45 45 ARG HG2 H 1.091 0.000 2 499 45 45 ARG HG3 H 0.810 0.000 2 500 45 45 ARG HD2 H 2.884 0.000 2 501 45 45 ARG HD3 H 2.884 0.000 2 502 45 45 ARG C C 175.760 0.000 1 503 45 45 ARG CA C 55.069 0.000 1 504 45 45 ARG CB C 32.295 0.000 1 505 45 45 ARG CG C 28.378 0.000 1 506 45 45 ARG CD C 42.911 0.000 1 507 45 45 ARG N N 122.961 0.000 1 508 46 46 VAL H H 8.842 0.000 1 509 46 46 VAL HA H 5.397 0.000 1 510 46 46 VAL HB H 2.145 0.000 1 511 46 46 VAL HG1 H 0.824 0.000 . 512 46 46 VAL HG2 H 0.659 0.000 . 513 46 46 VAL C C 172.878 0.000 1 514 46 46 VAL CA C 58.437 0.000 1 515 46 46 VAL CB C 36.644 0.000 1 516 46 46 VAL CG1 C 21.923 0.000 2 517 46 46 VAL CG2 C 19.196 0.000 2 518 46 46 VAL N N 119.847 0.000 1 519 47 47 GLN H H 8.946 0.000 1 520 47 47 GLN HA H 5.676 0.000 1 521 47 47 GLN HB2 H 1.915 0.000 2 522 47 47 GLN HB3 H 2.053 0.000 2 523 47 47 GLN HG2 H 2.202 0.000 2 524 47 47 GLN HG3 H 2.692 0.000 2 525 47 47 GLN HE21 H 7.693 0.000 2 526 47 47 GLN HE22 H 6.775 0.000 2 527 47 47 GLN C C 176.056 0.000 1 528 47 47 GLN CA C 53.359 0.000 1 529 47 47 GLN CB C 34.650 0.000 1 530 47 47 GLN CG C 34.117 0.000 1 531 47 47 GLN N N 118.413 0.000 1 532 47 47 GLN NE2 N 112.362 0.000 1 533 48 48 ASP H H 9.215 0.000 1 534 48 48 ASP HA H 5.055 0.000 1 535 48 48 ASP HB2 H 3.661 0.000 2 536 48 48 ASP HB3 H 2.974 0.000 2 537 48 48 ASP C C 178.107 0.000 1 538 48 48 ASP CA C 52.421 0.000 1 539 48 48 ASP CB C 42.920 0.000 1 540 48 48 ASP N N 125.868 0.000 1 541 49 49 ARG H H 8.927 0.000 1 542 49 49 ARG HA H 4.188 0.000 1 543 49 49 ARG HB2 H 1.938 0.000 2 544 49 49 ARG HB3 H 1.880 0.000 2 545 49 49 ARG HG2 H 1.609 0.000 2 546 49 49 ARG HG3 H 1.657 0.000 2 547 49 49 ARG HD2 H 3.161 0.000 2 548 49 49 ARG HD3 H 3.161 0.000 2 549 49 49 ARG C C 176.658 0.000 1 550 49 49 ARG CA C 57.315 0.000 1 551 49 49 ARG CB C 29.160 0.000 1 552 49 49 ARG CG C 26.468 0.000 1 553 49 49 ARG CD C 43.156 0.000 1 554 49 49 ARG N N 117.439 0.000 1 555 50 50 ASN H H 8.297 0.000 1 556 50 50 ASN HA H 4.884 0.000 1 557 50 50 ASN HB2 H 2.627 0.000 2 558 50 50 ASN HB3 H 2.892 0.000 2 559 50 50 ASN HD21 H 6.956 0.000 2 560 50 50 ASN HD22 H 7.788 0.000 2 561 50 50 ASN CA C 52.473 0.000 1 562 50 50 ASN CB C 39.704 0.000 1 563 50 50 ASN N N 117.432 0.000 1 564 50 50 ASN ND2 N 113.971 0.000 1 565 51 51 GLY H H 8.134 0.000 1 566 51 51 GLY HA2 H 3.529 0.000 2 567 51 51 GLY HA3 H 4.162 0.000 2 568 51 51 GLY CA C 45.298 0.000 1 569 51 51 GLY N N 107.556 0.000 1 570 52 52 HIS H H 8.628 0.000 1 571 52 52 HIS HA H 4.801 0.000 1 572 52 52 HIS HB2 H 3.380 0.000 2 573 52 52 HIS HB3 H 3.266 0.000 2 574 52 52 HIS HD2 H 7.372 0.000 1 575 52 52 HIS HE1 H 8.503 0.000 1 576 52 52 HIS C C 173.644 0.000 1 577 52 52 HIS CA C 55.069 0.000 1 578 52 52 HIS CB C 28.766 0.000 1 579 52 52 HIS CD2 C 119.637 0.000 1 580 52 52 HIS CE1 C 135.934 0.000 1 581 52 52 HIS N N 121.945 0.000 1 582 53 53 GLU H H 8.742 0.000 1 583 53 53 GLU HA H 5.797 0.000 1 584 53 53 GLU HB2 H 1.915 0.000 2 585 53 53 GLU HB3 H 1.826 0.000 2 586 53 53 GLU HG2 H 2.103 0.000 2 587 53 53 GLU HG3 H 2.257 0.000 2 588 53 53 GLU C C 176.136 0.000 1 589 53 53 GLU CA C 53.866 0.000 1 590 53 53 GLU CB C 34.059 0.000 1 591 53 53 GLU CG C 36.020 0.000 1 592 53 53 GLU N N 120.372 0.000 1 593 54 54 GLY H H 8.456 0.000 1 594 54 54 GLY HA2 H 3.963 0.000 2 595 54 54 GLY HA3 H 3.823 0.000 2 596 54 54 GLY CA C 45.240 0.000 1 597 54 54 GLY N N 105.868 0.000 1 598 55 55 TYR H H 8.862 0.000 1 599 55 55 TYR HA H 5.340 0.000 1 600 55 55 TYR HB2 H 2.613 0.000 2 601 55 55 TYR HB3 H 2.790 0.000 2 602 55 55 TYR HD1 H 6.984 0.000 3 603 55 55 TYR HD2 H 6.984 0.000 3 604 55 55 TYR HE1 H 6.901 0.000 3 605 55 55 TYR HE2 H 6.901 0.000 3 606 55 55 TYR C C 176.152 0.000 1 607 55 55 TYR CA C 58.838 0.000 1 608 55 55 TYR CB C 40.715 0.000 1 609 55 55 TYR CD1 C 132.724 0.000 3 610 55 55 TYR CD2 C 132.724 0.000 3 611 55 55 TYR CE1 C 118.234 0.000 3 612 55 55 TYR CE2 C 118.234 0.000 3 613 55 55 TYR N N 119.076 0.000 1 614 56 56 VAL H H 9.177 0.000 1 615 56 56 VAL HA H 4.831 0.000 1 616 56 56 VAL HB H 1.721 0.000 1 617 56 56 VAL HG1 H 0.943 0.000 . 618 56 56 VAL HG2 H 0.656 0.000 . 619 56 56 VAL C C 172.084 0.000 1 620 56 56 VAL CA C 57.466 0.000 1 621 56 56 VAL CB C 33.363 0.000 1 622 56 56 VAL CG1 C 23.194 0.000 2 623 56 56 VAL CG2 C 19.850 0.000 2 624 56 56 VAL N N 112.136 0.000 1 625 57 57 PRO HA H 3.815 0.000 1 626 57 57 PRO HB2 H 1.236 0.000 2 627 57 57 PRO HB3 H 1.440 0.000 2 628 57 57 PRO HG2 H 0.713 0.000 2 629 57 57 PRO HG3 H 0.659 0.000 2 630 57 57 PRO HD2 H 2.131 0.000 2 631 57 57 PRO HD3 H 2.651 0.000 2 632 57 57 PRO CA C 61.271 0.000 1 633 57 57 PRO CB C 30.548 0.000 1 634 57 57 PRO CG C 27.112 0.000 1 635 57 57 PRO CD C 49.771 0.000 1 636 58 58 SER H H 7.825 0.000 1 637 58 58 SER HA H 2.809 0.000 1 638 58 58 SER HB2 H 1.739 0.000 2 639 58 58 SER HB3 H 1.825 0.000 2 640 58 58 SER C C 176.101 0.000 1 641 58 58 SER CA C 60.150 0.000 1 642 58 58 SER CB C 60.053 0.000 1 643 58 58 SER N N 122.141 0.000 1 644 59 59 SER H H 7.771 0.000 1 645 59 59 SER HA H 4.116 0.000 1 646 59 59 SER HB2 H 3.993 0.000 2 647 59 59 SER HB3 H 3.788 0.000 2 648 59 59 SER CA C 59.400 0.000 1 649 59 59 SER CB C 62.527 0.000 1 650 59 59 SER N N 114.671 0.000 1 651 60 60 TYR H H 7.609 0.000 1 652 60 60 TYR HA H 4.512 0.000 1 653 60 60 TYR HB2 H 2.955 0.000 2 654 60 60 TYR HB3 H 3.210 0.000 2 655 60 60 TYR HD1 H 7.126 0.000 3 656 60 60 TYR HD2 H 7.126 0.000 3 657 60 60 TYR HE1 H 6.913 0.000 3 658 60 60 TYR HE2 H 6.913 0.000 3 659 60 60 TYR C C 174.036 0.000 1 660 60 60 TYR CA C 57.796 0.000 1 661 60 60 TYR CB C 37.427 0.000 1 662 60 60 TYR CD1 C 131.922 0.000 3 663 60 60 TYR CD2 C 131.922 0.000 3 664 60 60 TYR CE1 C 118.216 0.000 3 665 60 60 TYR CE2 C 118.216 0.000 3 666 60 60 TYR N N 122.029 0.000 1 667 61 61 LEU H H 7.307 0.000 1 668 61 61 LEU HA H 5.403 0.000 1 669 61 61 LEU HB2 H 1.172 0.000 2 670 61 61 LEU HB3 H 1.753 0.000 2 671 61 61 LEU HG H 1.453 0.000 1 672 61 61 LEU HD1 H 0.651 0.000 . 673 61 61 LEU HD2 H 0.844 0.000 . 674 61 61 LEU C C 175.794 0.000 1 675 61 61 LEU CA C 53.465 0.000 1 676 61 61 LEU CB C 46.585 0.000 1 677 61 61 LEU CG C 26.050 0.000 1 678 61 61 LEU CD1 C 22.237 0.000 2 679 61 61 LEU CD2 C 27.901 0.000 2 680 61 61 LEU N N 119.136 0.000 1 681 62 62 VAL H H 8.635 0.000 1 682 62 62 VAL HA H 4.630 0.000 1 683 62 62 VAL HB H 2.035 0.000 1 684 62 62 VAL HG1 H 1.013 0.000 . 685 62 62 VAL HG2 H 0.907 0.000 . 686 62 62 VAL C C 174.165 0.000 1 687 62 62 VAL CA C 59.640 0.000 1 688 62 62 VAL CB C 35.663 0.000 1 689 62 62 VAL CG1 C 20.357 0.000 2 690 62 62 VAL CG2 C 20.718 0.000 2 691 62 62 VAL N N 116.156 0.000 1 692 63 63 GLU H H 8.884 0.000 1 693 63 63 GLU HA H 4.418 0.000 1 694 63 63 GLU HB2 H 1.989 0.000 2 695 63 63 GLU HB3 H 2.051 0.000 2 696 63 63 GLU HG2 H 2.244 0.000 2 697 63 63 GLU HG3 H 2.333 0.000 2 698 63 63 GLU C C 176.234 0.000 1 699 63 63 GLU CA C 57.475 0.000 1 700 63 63 GLU CB C 30.049 0.000 1 701 63 63 GLU CG C 36.702 0.000 1 702 63 63 GLU N N 124.844 0.000 1 703 64 64 LYS H H 8.496 0.000 1 704 64 64 LYS HA H 4.179 0.000 1 705 64 64 LYS HB2 H 1.803 0.000 2 706 64 64 LYS HB3 H 1.434 0.000 2 707 64 64 LYS HG2 H 1.431 0.000 2 708 64 64 LYS HG3 H 1.369 0.000 2 709 64 64 LYS HD2 H 1.527 0.000 2 710 64 64 LYS HD3 H 1.527 0.000 2 711 64 64 LYS HE2 H 2.909 0.000 2 712 64 64 LYS HE3 H 2.909 0.000 2 713 64 64 LYS C C 176.038 0.000 1 714 64 64 LYS CA C 56.803 0.000 1 715 64 64 LYS CB C 33.578 0.000 1 716 64 64 LYS CG C 25.035 0.000 1 717 64 64 LYS CD C 29.607 0.000 1 718 64 64 LYS CE C 42.092 0.000 1 719 64 64 LYS N N 125.773 0.000 1 720 65 65 SER H H 8.620 0.000 1 721 65 65 SER HA H 4.789 0.000 1 722 65 65 SER HB2 H 3.931 0.000 2 723 65 65 SER HB3 H 3.869 0.000 2 724 65 65 SER C C 172.796 0.000 1 725 65 65 SER CA C 56.112 0.000 1 726 65 65 SER CB C 63.169 0.000 1 727 65 65 SER N N 121.732 0.000 1 728 66 66 PRO HA H 4.512 0.000 1 729 66 66 PRO HB2 H 2.366 0.000 2 730 66 66 PRO HB3 H 2.149 0.000 2 731 66 66 PRO HG2 H 1.817 0.000 2 732 66 66 PRO HG3 H 1.947 0.000 2 733 66 66 PRO HD2 H 3.596 0.000 2 734 66 66 PRO HD3 H 3.535 0.000 2 735 66 66 PRO CA C 62.371 0.000 1 736 66 66 PRO CB C 34.329 0.000 1 737 66 66 PRO CG C 24.563 0.000 1 738 66 66 PRO CD C 50.137 0.000 1 stop_ save_