data_15111 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the UBA Domain from Cbl-b ; _BMRB_accession_number 15111 _BMRB_flat_file_name bmr15111.str _Entry_type original _Submission_date 2007-01-24 _Accession_date 2007-01-24 _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 Zhou Chen-Jie . . 2 Zhou Zi-Ren . . 3 Lin Dong-Hai . . 4 Hu Hong-Yu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 204 "13C chemical shifts" 113 "15N chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-25 update BMRB 'update entity name' 2008-10-08 update BMRB 'Complete Entry Citation' 2008-07-08 original author 'Original Release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Differential Ubiquitin Binding of the UBA Domains from Human c-Cbl and Cbl-b: NMR Structural and Biochemical Insights' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18596201 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhou Zi-Ren . . 2 Gao Hong-Chang . . 3 Zhou Chen-Jie . . 4 Chang Yong-Gang . . 5 Hong Jing . . 6 Song Ai-Xin . . 7 Lin Dong-Hai . . 8 Hu Hong-Yu . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 17 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1805 _Page_last 1814 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Cbl-b _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'UBA domain of Cbl-b' $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 'UBA domain of Cbl-b' _Molecular_mass 5113.846 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; EAALENVDAKIAKLMGEGYA FEEVKRALEIAQNNVEVARS ILREFA ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ALA 3 ALA 4 LEU 5 GLU 6 ASN 7 VAL 8 ASP 9 ALA 10 LYS 11 ILE 12 ALA 13 LYS 14 LEU 15 MET 16 GLY 17 GLU 18 GLY 19 TYR 20 ALA 21 PHE 22 GLU 23 GLU 24 VAL 25 LYS 26 ARG 27 ALA 28 LEU 29 GLU 30 ILE 31 ALA 32 GLN 33 ASN 34 ASN 35 VAL 36 GLU 37 VAL 38 ALA 39 ARG 40 SER 41 ILE 42 LEU 43 ARG 44 GLU 45 PHE 46 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 2DO6 "Solution Structure Of Rsgi Ruh-065, A Uba Domain From Human Cdna" 89.13 53 97.56 100.00 1.05e-18 PDB 2JNH "Solution Structure Of The Uba Domain From Cbl-B" 100.00 46 100.00 100.00 2.09e-21 PDB 2OOA "Crystal Structure Of The Uba Domain From Cbl-B Ubiquitin Ligase" 100.00 52 97.83 97.83 2.07e-20 PDB 2OOB "Crystal Structure Of The Uba Domain From Cbl-B Ubiquitin Ligase In Complex With Ubiquitin" 100.00 52 100.00 100.00 2.00e-21 DBJ BAC05498 "Cbl-b [Rattus norvegicus]" 100.00 938 97.83 100.00 5.03e-20 DBJ BAE36418 "unnamed protein product [Mus musculus]" 100.00 830 100.00 100.00 1.64e-20 DBJ BAF85481 "unnamed protein product [Homo sapiens]" 100.00 982 100.00 100.00 1.90e-20 DBJ BAG52839 "unnamed protein product [Homo sapiens]" 100.00 405 100.00 100.00 2.65e-21 DBJ BAG53874 "unnamed protein product [Homo sapiens]" 100.00 197 100.00 100.00 4.18e-22 EMBL CAH18449 "hypothetical protein [Homo sapiens]" 100.00 321 100.00 100.00 1.59e-21 EMBL CAH56175 "hypothetical protein [Homo sapiens]" 100.00 126 100.00 100.00 2.88e-22 GB AAB09291 "cbl-b [Homo sapiens]" 100.00 982 100.00 100.00 1.90e-20 GB AAF13271 "CBL-B [Rattus norvegicus]" 100.00 201 97.83 100.00 1.34e-21 GB AAH32851 "Cas-Br-M (murine) ecotropic retroviral transforming sequence b [Homo sapiens]" 100.00 982 100.00 100.00 1.90e-20 GB AAI50935 "Casitas B-lineage lymphoma b [Mus musculus]" 100.00 938 100.00 100.00 1.84e-20 GB AAI50939 "Casitas B-lineage lymphoma b [Mus musculus]" 100.00 938 100.00 100.00 1.84e-20 REF NP_001028410 "E3 ubiquitin-protein ligase CBL-B [Mus musculus]" 100.00 938 100.00 100.00 1.84e-20 REF NP_001192852 "E3 ubiquitin-protein ligase CBL-B [Bos taurus]" 100.00 983 100.00 100.00 1.90e-20 REF NP_598285 "E3 ubiquitin-protein ligase CBL-B [Rattus norvegicus]" 100.00 938 97.83 100.00 5.03e-20 REF NP_733762 "E3 ubiquitin-protein ligase CBL-B [Homo sapiens]" 100.00 982 100.00 100.00 1.90e-20 REF XP_001503404 "PREDICTED: E3 ubiquitin-protein ligase CBL-B isoformX1 [Equus caballus]" 100.00 983 100.00 100.00 1.90e-20 SP Q13191 "RecName: Full=E3 ubiquitin-protein ligase CBL-B; AltName: Full=Casitas B-lineage lymphoma proto-oncogene b; AltName: Full=RING " 100.00 982 100.00 100.00 1.90e-20 SP Q3TTA7 "RecName: Full=E3 ubiquitin-protein ligase CBL-B; AltName: Full=Casitas B-lineage lymphoma proto-oncogene b; AltName: Full=SH3-b" 100.00 982 100.00 100.00 1.90e-20 SP Q8K4S7 "RecName: Full=E3 ubiquitin-protein ligase CBL-B; AltName: Full=Casitas B-lineage lymphoma proto-oncogene b; AltName: Full=SH3-b" 100.00 938 97.83 100.00 5.03e-20 TPG DAA33541 "TPA: Cas-Br-M (murine) ecotropic retroviral transforming sequence b [Bos taurus]" 100.00 983 100.00 100.00 1.90e-20 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(DE3) pET-32M 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 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version 2.3 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 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'data analysis' refinement 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D HNHA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'UBA domain of Cbl-b' _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 3 3 ALA H H 8.183 0.003 . 2 3 3 ALA HA H 4.292 0.000 . 3 3 3 ALA HB H 1.412 0.000 . 4 3 3 ALA N N 123.037 0.025 . 5 4 4 LEU H H 8.106 0.008 . 6 4 4 LEU HA H 4.323 0.029 . 7 4 4 LEU HB2 H 1.663 0.013 . 8 4 4 LEU HB3 H 1.579 0.019 . 9 4 4 LEU HG H 1.610 0.000 . 10 4 4 LEU HD1 H 0.926 0.011 . 11 4 4 LEU HD2 H 0.870 0.003 . 12 4 4 LEU CA C 55.330 0.006 . 13 4 4 LEU CB C 42.333 0.025 . 14 4 4 LEU CG C 27.181 0.042 . 15 4 4 LEU CD2 C 23.568 0.024 . 16 4 4 LEU N N 120.072 0.088 . 17 5 5 GLU H H 8.247 0.003 . 18 5 5 GLU HA H 4.277 0.005 . 19 5 5 GLU HB2 H 2.024 0.011 . 20 5 5 GLU HB3 H 1.971 0.022 . 21 5 5 GLU HG2 H 2.275 0.022 . 22 5 5 GLU HG3 H 2.226 0.013 . 23 5 5 GLU CA C 56.665 0.044 . 24 5 5 GLU CB C 30.752 0.047 . 25 5 5 GLU N N 121.188 0.091 . 26 6 6 ASN H H 8.328 0.007 . 27 6 6 ASN HA H 4.748 0.022 . 28 6 6 ASN HB2 H 2.954 0.006 . 29 6 6 ASN CA C 53.083 0.027 . 30 6 6 ASN CB C 39.032 0.038 . 31 6 6 ASN N N 120.022 0.046 . 32 7 7 VAL H H 8.371 0.004 . 33 7 7 VAL HA H 3.856 0.007 . 34 7 7 VAL HB H 2.133 0.007 . 35 7 7 VAL HG1 H 1.002 0.011 . 36 7 7 VAL CA C 64.912 0.008 . 37 7 7 VAL CB C 32.266 0.042 . 38 7 7 VAL CG1 C 21.980 0.025 . 39 7 7 VAL N N 121.068 0.021 . 40 8 8 ASP H H 8.275 0.008 . 41 8 8 ASP HA H 4.373 0.003 . 42 8 8 ASP HB2 H 2.695 0.010 . 43 8 8 ASP CA C 57.307 0.019 . 44 8 8 ASP CB C 40.598 0.018 . 45 8 8 ASP N N 121.835 0.051 . 46 9 9 ALA H H 8.194 0.006 . 47 9 9 ALA HA H 4.219 0.010 . 48 9 9 ALA HB H 1.519 0.005 . 49 9 9 ALA CA C 54.937 0.006 . 50 9 9 ALA CB C 18.608 0.019 . 51 9 9 ALA N N 123.537 0.060 . 52 10 10 LYS H H 7.842 0.013 . 53 10 10 LYS HA H 3.922 0.015 . 54 10 10 LYS HB2 H 2.040 0.013 . 55 10 10 LYS HB3 H 1.595 0.007 . 56 10 10 LYS HG2 H 1.247 0.008 . 57 10 10 LYS HD2 H 1.708 0.008 . 58 10 10 LYS HD3 H 1.599 0.018 . 59 10 10 LYS HE2 H 3.055 0.011 . 60 10 10 LYS HE3 H 3.037 0.006 . 61 10 10 LYS CA C 60.294 0.010 . 62 10 10 LYS CB C 33.452 0.026 . 63 10 10 LYS CG C 26.724 0.014 . 64 10 10 LYS CD C 29.938 0.042 . 65 10 10 LYS CE C 42.459 0.045 . 66 10 10 LYS N N 120.626 0.069 . 67 11 11 ILE H H 8.159 0.005 . 68 11 11 ILE HA H 3.556 0.009 . 69 11 11 ILE HB H 1.991 0.009 . 70 11 11 ILE HG12 H 1.802 0.010 . 71 11 11 ILE HG13 H 0.660 0.016 . 72 11 11 ILE HG2 H 0.983 0.014 . 73 11 11 ILE HD1 H 0.905 0.006 . 74 11 11 ILE CA C 64.577 0.027 . 75 11 11 ILE CB C 38.360 0.026 . 76 11 11 ILE CG1 C 30.367 0.026 . 77 11 11 ILE CG2 C 17.703 0.007 . 78 11 11 ILE CD1 C 13.922 0.016 . 79 11 11 ILE N N 119.295 0.034 . 80 12 12 ALA H H 8.048 0.008 . 81 12 12 ALA HA H 4.130 0.011 . 82 12 12 ALA HB H 1.500 0.005 . 83 12 12 ALA CA C 55.326 0.011 . 84 12 12 ALA CB C 18.098 0.013 . 85 12 12 ALA N N 120.596 0.067 . 86 13 13 LYS H H 7.938 0.006 . 87 13 13 LYS HA H 4.109 0.006 . 88 13 13 LYS HB2 H 2.025 0.007 . 89 13 13 LYS HG2 H 1.462 0.009 . 90 13 13 LYS HD2 H 1.721 0.006 . 91 13 13 LYS HE2 H 3.038 0.006 . 92 13 13 LYS HE3 H 2.896 0.008 . 93 13 13 LYS CA C 58.953 0.029 . 94 13 13 LYS CB C 32.278 0.032 . 95 13 13 LYS CG C 24.384 0.028 . 96 13 13 LYS CD C 29.163 0.014 . 97 13 13 LYS CE C 41.797 0.041 . 98 13 13 LYS N N 119.381 0.046 . 99 14 14 LEU H H 7.564 0.006 . 100 14 14 LEU HA H 4.241 0.009 . 101 14 14 LEU HB2 H 1.981 0.009 . 102 14 14 LEU HB3 H 1.245 0.011 . 103 14 14 LEU HG H 1.735 0.023 . 104 14 14 LEU HD1 H 0.803 0.008 . 105 14 14 LEU HD2 H 0.813 0.003 . 106 14 14 LEU CA C 57.838 0.014 . 107 14 14 LEU CB C 42.731 0.023 . 108 14 14 LEU CG C 27.901 0.020 . 109 14 14 LEU CD1 C 26.363 0.021 . 110 14 14 LEU CD2 C 22.409 0.018 . 111 14 14 LEU N N 118.488 0.015 . 112 15 15 MET H H 9.001 0.007 . 113 15 15 MET HA H 4.789 0.006 . 114 15 15 MET HB2 H 2.363 0.015 . 115 15 15 MET HB3 H 2.115 0.008 . 116 15 15 MET HG2 H 2.834 0.006 . 117 15 15 MET HG3 H 2.654 0.011 . 118 15 15 MET CA C 59.432 0.019 . 119 15 15 MET CB C 33.094 0.034 . 120 15 15 MET CG C 32.238 0.027 . 121 15 15 MET N N 120.191 0.035 . 122 16 16 GLY H H 8.130 0.008 . 123 16 16 GLY HA2 H 4.038 0.002 . 124 16 16 GLY HA3 H 4.006 0.031 . 125 16 16 GLY CA C 46.383 0.038 . 126 16 16 GLY N N 108.132 0.031 . 127 17 17 GLU H H 7.327 0.010 . 128 17 17 GLU HA H 4.315 0.011 . 129 17 17 GLU HB2 H 2.392 0.015 . 130 17 17 GLU HB3 H 2.322 0.008 . 131 17 17 GLU HG2 H 2.666 0.005 . 132 17 17 GLU HG3 H 2.307 0.009 . 133 17 17 GLU CA C 56.572 0.048 . 134 17 17 GLU CB C 29.591 0.010 . 135 17 17 GLU CG C 36.849 0.003 . 136 17 17 GLU N N 118.892 0.044 . 137 18 18 GLY H H 7.848 0.010 . 138 18 18 GLY HA2 H 4.097 0.019 . 139 18 18 GLY HA3 H 3.602 0.003 . 140 18 18 GLY CA C 44.989 0.010 . 141 18 18 GLY N N 105.596 0.008 . 142 19 19 TYR H H 6.828 0.005 . 143 19 19 TYR HA H 4.669 0.011 . 144 19 19 TYR HB2 H 3.063 0.004 . 145 19 19 TYR HB3 H 2.287 0.012 . 146 19 19 TYR CA C 57.792 0.024 . 147 19 19 TYR CB C 41.425 0.016 . 148 19 19 TYR N N 118.918 0.007 . 149 20 20 ALA H H 9.144 0.002 . 150 20 20 ALA HA H 4.484 0.005 . 151 20 20 ALA HB H 1.681 0.003 . 152 20 20 ALA CA C 51.832 0.012 . 153 20 20 ALA CB C 20.135 0.025 . 154 20 20 ALA N N 124.549 0.014 . 155 21 21 PHE H H 9.069 0.007 . 156 21 21 PHE HA H 4.168 0.007 . 157 21 21 PHE HB2 H 3.479 0.007 . 158 21 21 PHE HB3 H 2.942 0.005 . 159 21 21 PHE CA C 62.494 0.030 . 160 21 21 PHE CB C 39.799 0.013 . 161 21 21 PHE N N 121.857 0.024 . 162 22 22 GLU H H 9.367 0.006 . 163 22 22 GLU HA H 3.603 0.011 . 164 22 22 GLU HB2 H 2.050 0.010 . 165 22 22 GLU HB3 H 2.023 0.006 . 166 22 22 GLU HG2 H 2.491 0.006 . 167 22 22 GLU HG3 H 2.464 0.013 . 168 22 22 GLU CA C 60.525 0.034 . 169 22 22 GLU CB C 28.792 0.054 . 170 22 22 GLU N N 115.937 0.006 . 171 23 23 GLU H H 7.287 0.012 . 172 23 23 GLU HA H 4.051 0.019 . 173 23 23 GLU HG2 H 2.417 0.008 . 174 23 23 GLU HG3 H 2.318 0.006 . 175 23 23 GLU CA C 59.024 0.040 . 176 23 23 GLU N N 117.730 0.055 . 177 24 24 VAL H H 8.299 0.012 . 178 24 24 VAL HA H 3.364 0.006 . 179 24 24 VAL HB H 2.120 0.010 . 180 24 24 VAL HG1 H 1.044 0.012 . 181 24 24 VAL HG2 H 0.930 0.007 . 182 24 24 VAL CA C 67.234 0.026 . 183 24 24 VAL CB C 31.585 0.028 . 184 24 24 VAL CG1 C 25.033 0.016 . 185 24 24 VAL CG2 C 25.590 0.026 . 186 24 24 VAL N N 121.790 0.076 . 187 25 25 LYS H H 8.420 0.009 . 188 25 25 LYS HA H 3.601 0.009 . 189 25 25 LYS HB2 H 1.457 0.009 . 190 25 25 LYS HB3 H 1.207 0.011 . 191 25 25 LYS HG2 H 1.177 0.007 . 192 25 25 LYS HG3 H 1.134 0.021 . 193 25 25 LYS HD2 H 1.475 0.018 . 194 25 25 LYS HD3 H 1.412 0.004 . 195 25 25 LYS HE2 H 2.864 0.008 . 196 25 25 LYS HE3 H 2.690 0.002 . 197 25 25 LYS CA C 60.054 0.022 . 198 25 25 LYS CB C 32.142 0.016 . 199 25 25 LYS CG C 24.654 0.021 . 200 25 25 LYS CD C 29.538 0.036 . 201 25 25 LYS CE C 41.607 0.034 . 202 25 25 LYS N N 118.988 0.005 . 203 26 26 ARG H H 7.343 0.006 . 204 26 26 ARG HA H 4.121 0.015 . 205 26 26 ARG HB2 H 1.854 0.009 . 206 26 26 ARG HG2 H 1.643 0.010 . 207 26 26 ARG HD2 H 3.162 0.059 . 208 26 26 ARG HD3 H 3.087 0.010 . 209 26 26 ARG CA C 58.434 0.035 . 210 26 26 ARG CB C 30.221 0.037 . 211 26 26 ARG CD C 43.253 0.039 . 212 26 26 ARG N N 117.633 0.038 . 213 27 27 ALA H H 8.356 0.013 . 214 27 27 ALA HA H 3.935 0.017 . 215 27 27 ALA HB H 1.439 0.012 . 216 27 27 ALA CA C 55.878 0.024 . 217 27 27 ALA N N 121.394 0.130 . 218 28 28 LEU H H 8.409 0.010 . 219 28 28 LEU HA H 3.712 0.011 . 220 28 28 LEU HB2 H 1.717 0.019 . 221 28 28 LEU HB3 H 1.615 0.012 . 222 28 28 LEU HG H 1.462 0.015 . 223 28 28 LEU HD1 H 0.662 0.011 . 224 28 28 LEU HD2 H 0.616 0.010 . 225 28 28 LEU CA C 58.415 0.007 . 226 28 28 LEU CB C 41.399 0.014 . 227 28 28 LEU CD1 C 27.416 0.054 . 228 28 28 LEU CD2 C 24.477 0.017 . 229 28 28 LEU N N 116.403 0.018 . 230 29 29 GLU H H 7.714 0.009 . 231 29 29 GLU HA H 4.026 0.024 . 232 29 29 GLU HB2 H 2.254 0.009 . 233 29 29 GLU HB3 H 2.071 0.011 . 234 29 29 GLU CB C 29.558 0.053 . 235 29 29 GLU N N 119.808 0.007 . 236 30 30 ILE H H 8.278 0.010 . 237 30 30 ILE HA H 3.645 0.018 . 238 30 30 ILE HB H 1.824 0.007 . 239 30 30 ILE HG12 H 1.810 0.007 . 240 30 30 ILE HG13 H 1.032 0.011 . 241 30 30 ILE HG2 H 0.810 0.007 . 242 30 30 ILE HD1 H 0.734 0.014 . 243 30 30 ILE CA C 65.018 0.020 . 244 30 30 ILE CB C 38.325 0.011 . 245 30 30 ILE CG1 C 29.110 0.013 . 246 30 30 ILE CG2 C 18.481 0.034 . 247 30 30 ILE CD1 C 14.453 0.020 . 248 30 30 ILE N N 121.997 0.046 . 249 31 31 ALA H H 7.998 0.004 . 250 31 31 ALA HA H 4.140 0.003 . 251 31 31 ALA HB H 1.504 0.005 . 252 31 31 ALA CA C 52.041 0.019 . 253 31 31 ALA CB C 20.710 0.017 . 254 31 31 ALA N N 116.872 0.064 . 255 32 32 GLN H H 7.892 0.008 . 256 32 32 GLN HA H 3.908 0.009 . 257 32 32 GLN HB2 H 2.154 0.012 . 258 32 32 GLN HG2 H 2.272 0.015 . 259 32 32 GLN CA C 56.958 0.002 . 260 32 32 GLN CB C 25.347 0.024 . 261 32 32 GLN CG C 33.778 0.005 . 262 32 32 GLN N N 117.996 0.040 . 263 33 33 ASN H H 9.245 0.010 . 264 33 33 ASN HA H 4.045 0.008 . 265 33 33 ASN HB2 H 3.077 0.007 . 266 33 33 ASN HB3 H 2.795 0.003 . 267 33 33 ASN CA C 54.788 0.018 . 268 33 33 ASN CB C 36.782 0.007 . 269 33 33 ASN N N 108.511 0.029 . 270 34 34 ASN H H 7.247 0.007 . 271 34 34 ASN HA H 4.769 0.014 . 272 34 34 ASN HB2 H 3.065 0.032 . 273 34 34 ASN HB3 H 2.776 0.005 . 274 34 34 ASN CA C 53.053 0.023 . 275 34 34 ASN CB C 39.082 0.026 . 276 34 34 ASN N N 118.826 0.042 . 277 35 35 VAL H H 8.860 0.006 . 278 35 35 VAL HA H 3.416 0.006 . 279 35 35 VAL HB H 1.987 0.007 . 280 35 35 VAL HG1 H 1.074 0.011 . 281 35 35 VAL HG2 H 0.959 0.008 . 282 35 35 VAL CA C 66.632 0.025 . 283 35 35 VAL CB C 32.274 0.050 . 284 35 35 VAL CG1 C 23.320 0.008 . 285 35 35 VAL CG2 C 21.175 0.034 . 286 35 35 VAL N N 128.291 0.018 . 287 36 36 GLU H H 7.951 0.008 . 288 36 36 GLU HA H 4.041 0.010 . 289 36 36 GLU HB2 H 2.200 0.017 . 290 36 36 GLU HB3 H 2.100 0.012 . 291 36 36 GLU HG2 H 2.341 0.006 . 292 36 36 GLU CA C 59.621 0.028 . 293 36 36 GLU CB C 29.262 0.027 . 294 36 36 GLU CG C 36.910 0.020 . 295 36 36 GLU N N 119.453 0.076 . 296 37 37 VAL H H 7.748 0.004 . 297 37 37 VAL HA H 3.755 0.007 . 298 37 37 VAL HB H 1.943 0.008 . 299 37 37 VAL HG1 H 1.057 0.009 . 300 37 37 VAL HG2 H 0.980 0.021 . 301 37 37 VAL CA C 65.831 0.016 . 302 37 37 VAL CB C 32.499 0.060 . 303 37 37 VAL CG1 C 22.079 0.028 . 304 37 37 VAL N N 121.119 0.037 . 305 38 38 ALA H H 8.423 0.015 . 306 38 38 ALA HA H 3.736 0.010 . 307 38 38 ALA HB H 1.164 0.006 . 308 38 38 ALA CA C 55.559 0.013 . 309 38 38 ALA CB C 18.305 0.024 . 310 38 38 ALA N N 122.196 0.042 . 311 39 39 ARG H H 8.594 0.006 . 312 39 39 ARG HA H 3.573 0.009 . 313 39 39 ARG HB2 H 1.948 0.016 . 314 39 39 ARG HG2 H 1.525 0.009 . 315 39 39 ARG HD2 H 3.307 0.024 . 316 39 39 ARG HD3 H 3.230 0.010 . 317 39 39 ARG CA C 60.382 0.051 . 318 39 39 ARG CB C 30.059 0.031 . 319 39 39 ARG CG C 29.297 0.016 . 320 39 39 ARG CD C 43.050 0.012 . 321 39 39 ARG N N 117.431 0.027 . 322 40 40 SER H H 7.708 0.010 . 323 40 40 SER HA H 4.162 0.022 . 324 40 40 SER HB2 H 4.200 0.012 . 325 40 40 SER HB3 H 3.888 0.006 . 326 40 40 SER CB C 63.243 0.022 . 327 40 40 SER N N 115.289 0.022 . 328 42 42 LEU H H 7.965 0.006 . 329 42 42 LEU HA H 3.719 0.007 . 330 42 42 LEU HB2 H 1.290 0.023 . 331 42 42 LEU HB3 H 0.208 0.016 . 332 42 42 LEU HG H 0.305 0.007 . 333 42 42 LEU HD1 H 1.331 0.003 . 334 42 42 LEU HD2 H 0.473 0.007 . 335 42 42 LEU CA C 57.387 0.005 . 336 42 42 LEU CB C 39.959 0.024 . 337 42 42 LEU CG C 27.442 0.027 . 338 42 42 LEU CD1 C 26.699 0.045 . 339 42 42 LEU CD2 C 22.553 0.017 . 340 42 42 LEU N N 120.416 0.056 . 341 43 43 ARG H H 8.115 0.005 . 342 43 43 ARG HA H 4.120 0.011 . 343 43 43 ARG HB2 H 1.863 0.015 . 344 43 43 ARG HG2 H 1.641 0.025 . 345 43 43 ARG HD2 H 3.195 0.013 . 346 43 43 ARG HD3 H 3.140 0.047 . 347 43 43 ARG CA C 58.362 0.000 . 348 43 43 ARG CB C 30.765 0.014 . 349 43 43 ARG CD C 43.469 0.184 . 350 43 43 ARG N N 116.504 0.037 . 351 44 44 GLU H H 7.510 0.007 . 352 44 44 GLU HB2 H 1.847 0.000 . 353 44 44 GLU N N 117.040 0.008 . 354 46 46 ALA H H 8.012 0.002 . 355 46 46 ALA HA H 4.561 0.009 . 356 46 46 ALA HB H 1.510 0.007 . 357 46 46 ALA CA C 52.646 0.029 . 358 46 46 ALA CB C 19.810 0.015 . 359 46 46 ALA N N 123.705 0.001 . stop_ save_