data_4757 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N Chemical Shift Assignment for the UBA(2) Domain of HHR23A ; _BMRB_accession_number 4757 _BMRB_flat_file_name bmr4757.str _Entry_type original _Submission_date 2000-06-09 _Accession_date 2000-06-12 _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 Withers-Ward Elizabeth S. . 2 Mueller Thomas D. . 3 Chen Irvin S.Y. . 4 Feigon Juli . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 261 "13C chemical shifts" 137 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-06-27 original author . stop_ _Original_release_date 2000-06-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Biochemical and Structural Analysis of the Interaction Between the UBA(2) Domain of the DNA Repair Protein HHR23A and HIV-1 Vpr ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20541363 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Withers-Ward Elizabeth S. . 2 Mueller Thomas D. . 3 Chen Irvin S.Y. . 4 Feigon Juli . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 39 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14103 _Page_last 14112 _Year 2000 _Details . loop_ _Keyword 'UBA Domain' 'DNA Repair' 'HIV-1 Vpr' 'cell cycle arrest' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_cit_1 _Saveframe_category citation _Citation_full ; Bartels, C. et al. (1995) J. Biomol. NMR 6, 1-10 ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_UBA _Saveframe_category molecular_system _Mol_system_name 'C-terminal UBA Domain of HHR23A' _Abbreviation_common UBA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'UBA subunit 1' $UBA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_UBA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Ubiquitin associated domain' _Abbreviation_common UBA _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; GSQEKEAIERLKALGFPESL VIQAYFACEKNENLAANFLL SQNFDDE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLN 4 GLU 5 LYS 6 GLU 7 ALA 8 ILE 9 GLU 10 ARG 11 LEU 12 LYS 13 ALA 14 LEU 15 GLY 16 PHE 17 PRO 18 GLU 19 SER 20 LEU 21 VAL 22 ILE 23 GLN 24 ALA 25 TYR 26 PHE 27 ALA 28 CYS 29 GLU 30 LYS 31 ASN 32 GLU 33 ASN 34 LEU 35 ALA 36 ALA 37 ASN 38 PHE 39 LEU 40 LEU 41 SER 42 GLN 43 ASN 44 PHE 45 ASP 46 ASP 47 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 1DV0 "Refined Nmr Solution Structure Of The C-Terminal Uba Domain Of The Human Homologue Of Rad23a (Hhr23a)" 100.00 47 100.00 100.00 1.00e-23 PDB 1F4I "Solution Structure Of The Hhr23a Uba(2) Mutant P333e, Deficient In Binding The Hiv-1 Accessory Protein Vpr" 95.74 45 97.78 97.78 8.07e-21 PDB 1OQY "Structure Of The Dna Repair Protein Hhr23a" 95.74 368 100.00 100.00 9.55e-22 PDB 1QZE "Hhr23a Protein Structure Based On Residual Dipolar Coupling Data" 95.74 368 100.00 100.00 9.55e-22 DBJ BAA04767 "HHR23A protein [Homo sapiens]" 95.74 363 100.00 100.00 9.30e-22 DBJ BAC29962 "unnamed protein product [Mus musculus]" 97.87 362 97.83 97.83 9.73e-22 DBJ BAD92950 "UV excision repair protein RAD23 homolog A variant [Homo sapiens]" 97.87 379 97.83 97.83 1.22e-21 DBJ BAF82597 "unnamed protein product [Homo sapiens]" 95.74 362 100.00 100.00 9.83e-22 DBJ BAG56758 "unnamed protein product [Homo sapiens]" 97.87 198 97.83 97.83 1.26e-21 EMBL CAA63145 "MHR23A [Mus musculus]" 97.87 363 97.83 97.83 9.97e-22 EMBL CDQ99199 "unnamed protein product [Oncorhynchus mykiss]" 74.47 433 97.14 97.14 7.85e-13 GB AAB51177 "human RAD23A homolog [Homo sapiens]" 95.74 363 100.00 100.00 9.30e-22 GB AAH14026 "RAD23 homolog A (S. cerevisiae) [Homo sapiens]" 95.74 363 100.00 100.00 9.30e-22 GB AAH88364 "RAD23 homolog A (S. cerevisiae) [Homo sapiens]" 95.74 362 100.00 100.00 9.63e-22 GB AAI33283 "RAD23A protein [Bos taurus]" 95.74 362 100.00 100.00 8.72e-22 GB AAI38685 "Rad23a protein [Mus musculus]" 97.87 362 97.83 97.83 9.73e-22 PRF 2206377A "MHR23A gene" 97.87 363 97.83 97.83 9.97e-22 REF NP_001076083 "UV excision repair protein RAD23 homolog A [Bos taurus]" 95.74 362 100.00 100.00 8.72e-22 REF NP_001257291 "UV excision repair protein RAD23 homolog A isoform 2 [Homo sapiens]" 95.74 362 100.00 100.00 9.63e-22 REF NP_001284535 "UV excision repair protein RAD23 homolog A isoform 1 [Mus musculus]" 97.87 363 97.83 97.83 9.68e-22 REF NP_005044 "UV excision repair protein RAD23 homolog A isoform 1 [Homo sapiens]" 95.74 363 100.00 100.00 9.30e-22 REF NP_033036 "UV excision repair protein RAD23 homolog A isoform 2 [Mus musculus]" 97.87 362 97.83 97.83 9.73e-22 SP A3KMV2 "RecName: Full=UV excision repair protein RAD23 homolog A [Bos taurus]" 95.74 362 100.00 100.00 8.72e-22 SP P54725 "RecName: Full=UV excision repair protein RAD23 homolog A; Short=HR23A; Short=hHR23A [Homo sapiens]" 95.74 363 100.00 100.00 9.30e-22 SP P54726 "RecName: Full=UV excision repair protein RAD23 homolog A; Short=HR23A; Short=mHR23A [Mus musculus]" 97.87 363 97.83 97.83 9.68e-22 TPG DAA28035 "TPA: UV excision repair protein RAD23 homolog A [Bos taurus]" 95.74 362 100.00 100.00 8.72e-22 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $UBA human 9696 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 $UBA 'recombinant technology' . . . . . 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 $UBA 2.5 mM '[U-95% 13C; U-95% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UBA 2.5 mM '[U-95% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UBA 2.5 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Task processing stop_ _Details 'Bruker, Karlsruhe' save_ save_AURELIA _Saveframe_category software _Name AURELIA _Version 2.7.1 loop_ _Task 'assignment, peak integration' stop_ _Details 'Bruker, Karlsruhe' save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.5 loop_ _Task assignment stop_ _Details . _Citation_label $cit_1 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _Sample_label . save_ save_3D_1H-1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _Sample_label . save_ save_3D_15N-1H-15N_HSQC-NOE-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-1H-15N HSQC-NOE-HSQC' _Sample_label . save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_CBCANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label . save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label . save_ save_3D_1H-13C-1H_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H HCCH-COSY' _Sample_label . save_ save_3D_1H-13C-1H_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H HCCH-TOCSY' _Sample_label . save_ save_3D_1H-13C-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H NOESY' _Sample_label . save_ save_2D_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_DQF-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label . save_ save_2D_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-1H-15N HSQC-NOE-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H HCCH-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 300 1 K 'ionic strength' 0.2 0.01 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . . DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'UBA subunit 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 3 GLN H H 8.86 0.01 1 2 . 3 GLN HA H 4.13 0.01 1 3 . 3 GLN HB2 H 2.11 0.01 1 4 . 3 GLN HB3 H 2.11 0.01 1 5 . 3 GLN HG2 H 2.44 0.01 1 6 . 3 GLN HG3 H 2.44 0.01 1 7 . 3 GLN CA C 58.65 0.1 1 8 . 3 GLN CB C 23.27 0.1 1 9 . 3 GLN CG C 33.60 0.1 1 10 . 3 GLN N N 123.17 0.1 1 11 . 4 GLU H H 8.47 0.01 1 12 . 4 GLU HA H 4.13 0.01 1 13 . 4 GLU HB2 H 2.16 0.01 1 14 . 4 GLU HB3 H 1.96 0.01 1 15 . 4 GLU HG2 H 2.41 0.01 1 16 . 4 GLU HG3 H 2.41 0.01 1 17 . 4 GLU CA C 58.65 0.1 1 18 . 4 GLU CB C 29.37 0.1 1 19 . 4 GLU CG C 36.71 0.1 1 20 . 4 GLU N N 120.31 0.1 1 21 . 5 LYS H H 7.78 0.01 1 22 . 5 LYS HA H 3.84 0.01 1 23 . 5 LYS HB2 H 1.83 0.01 1 24 . 5 LYS HB3 H 1.83 0.01 1 25 . 5 LYS HG2 H 1.47 0.01 1 26 . 5 LYS HG3 H 1.37 0.01 1 27 . 5 LYS HD2 H 1.63 0.01 1 28 . 5 LYS HD3 H 1.63 0.01 1 29 . 5 LYS HE2 H 2.92 0.01 1 30 . 5 LYS HE3 H 2.92 0.01 1 31 . 5 LYS CA C 59.20 0.1 1 32 . 5 LYS CB C 32.10 0.1 1 33 . 5 LYS CG C 24.60 0.1 1 34 . 5 LYS CD C 28.63 0.1 1 35 . 5 LYS CE C 41.68 0.1 1 36 . 5 LYS N N 118.06 0.1 1 37 . 6 GLU H H 8.03 0.01 1 38 . 6 GLU HA H 3.90 0.01 1 39 . 6 GLU HB2 H 2.01 0.01 1 40 . 6 GLU HB3 H 2.01 0.01 1 41 . 6 GLU HG2 H 2.40 0.01 1 42 . 6 GLU HG3 H 2.23 0.01 1 43 . 6 GLU CA C 59.11 0.1 1 44 . 6 GLU CB C 29.00 0.1 1 45 . 6 GLU CG C 36.40 0.1 1 46 . 6 GLU N N 117.17 0.1 1 47 . 7 ALA H H 7.65 0.01 1 48 . 7 ALA HA H 3.87 0.01 1 49 . 7 ALA HB H 1.20 0.01 1 50 . 7 ALA CA C 55.27 0.1 1 51 . 7 ALA CB C 18.74 0.1 1 52 . 7 ALA N N 122.73 0.1 1 53 . 8 ILE H H 7.83 0.01 1 54 . 8 ILE HA H 3.18 0.01 1 55 . 8 ILE HB H 1.82 0.01 1 56 . 8 ILE HG12 H 1.02 0.01 1 57 . 8 ILE HG13 H 0.58 0.01 1 58 . 8 ILE HG2 H 0.70 0.01 1 59 . 8 ILE HD1 H 0.49 0.01 1 60 . 8 ILE CA C 64.37 0.1 1 61 . 8 ILE CB C 37.02 0.1 1 62 . 8 ILE CG1 C 28.95 0.1 1 63 . 8 ILE CG2 C 16.52 0.1 1 64 . 8 ILE CD1 C 12.48 0.1 1 65 . 8 ILE N N 117.39 0.1 1 66 . 9 GLU H H 8.00 0.01 1 67 . 9 GLU HA H 3.95 0.01 1 68 . 9 GLU HB2 H 2.04 0.01 1 69 . 9 GLU HB3 H 2.04 0.01 1 70 . 9 GLU HG2 H 2.34 0.01 1 71 . 9 GLU HG3 H 2.34 0.01 1 72 . 9 GLU CA C 59.34 0.1 1 73 . 9 GLU CB C 28.85 0.1 1 74 . 9 GLU CG C 35.78 0.1 1 75 . 9 GLU N N 117.68 0.1 1 76 . 10 ARG H H 7.68 0.01 1 77 . 10 ARG HA H 4.00 0.01 1 78 . 10 ARG HB2 H 2.17 0.01 1 79 . 10 ARG HB3 H 1.59 0.01 1 80 . 10 ARG HG2 H 1.80 0.01 1 81 . 10 ARG HG3 H 1.41 0.01 1 82 . 10 ARG HD2 H 3.38 0.01 1 83 . 10 ARG HD3 H 2.98 0.01 1 84 . 10 ARG HE H 9.39 0.01 1 85 . 10 ARG CA C 60.63 0.1 1 86 . 10 ARG CB C 31.23 0.1 1 87 . 10 ARG CG C 29.88 0.1 1 88 . 10 ARG CD C 43.23 0.1 1 89 . 10 ARG N N 121.04 0.1 1 90 . 11 LEU H H 8.12 0.01 1 91 . 11 LEU HA H 4.15 0.01 1 92 . 11 LEU HB2 H 1.96 0.01 1 93 . 11 LEU HB3 H 1.09 0.01 1 94 . 11 LEU HG H 1.95 0.01 1 95 . 11 LEU HD1 H 0.94 0.01 1 96 . 11 LEU HD2 H 0.67 0.01 1 97 . 11 LEU CA C 57.58 0.1 1 98 . 11 LEU CB C 43.18 0.1 1 99 . 11 LEU CG C 26.77 0.1 1 100 . 11 LEU CD1 C 23.24 0.1 1 101 . 11 LEU CD2 C 26.77 0.1 1 102 . 11 LEU N N 120.56 0.1 1 103 . 12 LYS H H 8.57 0.01 1 104 . 12 LYS HA H 4.26 0.01 1 105 . 12 LYS HB2 H 1.97 0.01 1 106 . 12 LYS HB3 H 1.83 0.01 1 107 . 12 LYS HG2 H 1.64 0.01 1 108 . 12 LYS HG3 H 1.39 0.01 1 109 . 12 LYS HD2 H 1.83 0.01 1 110 . 12 LYS HD3 H 1.46 0.01 1 111 . 12 LYS HE2 H 2.92 0.01 1 112 . 12 LYS HE3 H 2.92 0.01 1 113 . 12 LYS CA C 59.41 0.1 1 114 . 12 LYS CB C 32.52 0.1 1 115 . 12 LYS CG C 24.59 0.1 1 116 . 12 LYS CD C 28.95 0.1 1 117 . 12 LYS CE C 41.68 0.1 1 118 . 12 LYS N N 119.05 0.1 1 119 . 13 ALA H H 7.71 0.01 1 120 . 13 ALA HA H 4.21 0.01 1 121 . 13 ALA HB H 1.55 0.01 1 122 . 13 ALA CA C 53.77 0.1 1 123 . 13 ALA CB C 17.58 0.1 1 124 . 13 ALA N N 121.11 0.1 1 125 . 14 LEU H H 7.52 0.01 1 126 . 14 LEU HA H 4.22 0.01 1 127 . 14 LEU HB2 H 2.39 0.01 1 128 . 14 LEU HB3 H 1.72 0.01 1 129 . 14 LEU HG H 2.06 0.01 1 130 . 14 LEU HD1 H 1.09 0.01 1 131 . 14 LEU HD2 H 0.93 0.01 1 132 . 14 LEU CA C 55.95 0.1 1 133 . 14 LEU CB C 41.89 0.1 1 134 . 14 LEU CG C 26.46 0.1 1 135 . 14 LEU CD1 C 25.22 0.1 1 136 . 14 LEU CD2 C 21.80 0.1 1 137 . 14 LEU N N 117.53 0.1 1 138 . 15 GLY H H 8.17 0.01 1 139 . 15 GLY HA2 H 3.97 0.01 1 140 . 15 GLY HA3 H 3.56 0.01 1 141 . 15 GLY CA C 44.87 0.1 1 142 . 15 GLY N N 105.14 0.1 1 143 . 16 PHE H H 7.16 0.01 1 144 . 16 PHE HA H 4.93 0.01 1 145 . 16 PHE HB2 H 2.91 0.01 1 146 . 16 PHE HB3 H 2.40 0.01 1 147 . 16 PHE HD1 H 7.08 0.01 1 148 . 16 PHE HD2 H 7.08 0.01 1 149 . 16 PHE HE1 H 7.02 0.01 1 150 . 16 PHE HE2 H 7.02 0.01 1 151 . 16 PHE CA C 55.66 0.1 1 152 . 16 PHE CB C 41.68 0.1 1 153 . 16 PHE N N 117.94 0.1 1 154 . 17 PRO HA H 4.42 0.01 1 155 . 17 PRO HB2 H 2.38 0.01 1 156 . 17 PRO HB3 H 1.94 0.01 1 157 . 17 PRO HG2 H 2.04 0.01 1 158 . 17 PRO HG3 H 2.04 0.01 1 159 . 17 PRO HD2 H 3.93 0.01 1 160 . 17 PRO HD3 H 3.62 0.01 1 161 . 17 PRO CA C 62.06 0.1 1 162 . 17 PRO CB C 32.38 0.1 1 163 . 17 PRO CG C 27.39 0.1 1 164 . 17 PRO CD C 50.69 0.1 1 165 . 18 GLU H H 9.04 0.01 1 166 . 18 GLU HA H 3.59 0.01 1 167 . 18 GLU HB2 H 2.05 0.01 1 168 . 18 GLU HB3 H 2.05 0.01 1 169 . 18 GLU HG2 H 2.20 0.01 1 170 . 18 GLU HG3 H 1.93 0.01 1 171 . 18 GLU CA C 60.90 0.1 1 172 . 18 GLU CB C 30.41 0.1 1 173 . 18 GLU CG C 37.02 0.1 1 174 . 18 GLU N N 123.45 0.1 1 175 . 19 SER H H 8.83 0.01 1 176 . 19 SER HA H 4.02 0.01 1 177 . 19 SER HB2 H 3.87 0.01 1 178 . 19 SER HB3 H 3.87 0.01 1 179 . 19 SER CA C 61.51 0.1 1 180 . 19 SER CB C 61.51 0.1 1 181 . 19 SER N N 111.61 0.1 1 182 . 20 LEU H H 6.82 0.01 1 183 . 20 LEU HA H 4.25 0.01 1 184 . 20 LEU HB2 H 1.63 0.01 1 185 . 20 LEU HB3 H 1.59 0.01 1 186 . 20 LEU HG H 1.55 0.01 1 187 . 20 LEU HD1 H 0.85 0.01 1 188 . 20 LEU HD2 H 0.81 0.01 1 189 . 20 LEU CA C 56.90 0.1 1 190 . 20 LEU CB C 42.43 0.1 1 191 . 20 LEU CG C 26.77 0.1 1 192 . 20 LEU CD1 C 23.87 0.1 1 193 . 20 LEU CD2 C 24.18 0.1 1 194 . 20 LEU N N 122.49 0.1 1 195 . 21 VAL H H 8.00 0.01 1 196 . 21 VAL HA H 3.47 0.01 1 197 . 21 VAL HB H 2.17 0.01 1 198 . 21 VAL HG1 H 0.94 0.01 1 199 . 21 VAL HG2 H 0.88 0.01 1 200 . 21 VAL CA C 67.01 0.1 1 201 . 21 VAL CB C 30.96 0.1 1 202 . 21 VAL CG1 C 23.66 0.1 1 203 . 21 VAL CG2 C 23.35 0.1 1 204 . 21 VAL N N 119.60 0.1 1 205 . 22 ILE H H 8.55 0.01 1 206 . 22 ILE HA H 3.51 0.01 1 207 . 22 ILE HB H 1.81 0.01 1 208 . 22 ILE HG12 H 1.74 0.01 1 209 . 22 ILE HG13 H 1.09 0.01 1 210 . 22 ILE HG2 H 0.93 0.01 1 211 . 22 ILE HD1 H 0.85 0.01 1 212 . 22 ILE CA C 65.86 0.1 1 213 . 22 ILE CB C 38.02 0.1 1 214 . 22 ILE CG1 C 28.57 0.1 1 215 . 22 ILE CG2 C 17.14 0.1 1 216 . 22 ILE CD1 C 13.41 0.1 1 217 . 22 ILE N N 119.05 0.1 1 218 . 23 GLN H H 7.27 0.01 1 219 . 23 GLN HA H 4.04 0.01 1 220 . 23 GLN HB2 H 2.18 0.01 1 221 . 23 GLN HB3 H 2.18 0.01 1 222 . 23 GLN HG2 H 2.29 0.01 1 223 . 23 GLN HG3 H 2.50 0.01 1 224 . 23 GLN CA C 59.00 0.1 1 225 . 23 GLN CB C 28.63 0.1 1 226 . 23 GLN CG C 33.60 0.1 1 227 . 23 GLN N N 117.26 0.1 1 228 . 24 ALA H H 8.28 0.01 1 229 . 24 ALA HA H 3.70 0.01 1 230 . 24 ALA HB H 1.44 0.01 1 231 . 24 ALA CA C 54.79 0.1 1 232 . 24 ALA CB C 19.28 0.1 1 233 . 24 ALA N N 121.28 0.1 1 234 . 25 TYR H H 8.99 0.01 1 235 . 25 TYR HA H 3.67 0.01 1 236 . 25 TYR HB2 H 2.69 0.01 1 237 . 25 TYR HB3 H 2.69 0.01 1 238 . 25 TYR HD1 H 6.14 0.01 1 239 . 25 TYR HD2 H 6.14 0.01 1 240 . 25 TYR HE1 H 6.24 0.01 1 241 . 25 TYR HE2 H 6.24 0.01 1 242 . 25 TYR CA C 61.29 0.1 1 243 . 25 TYR CB C 38.70 0.1 1 244 . 25 TYR N N 118.63 0.1 1 245 . 26 PHE H H 8.05 0.01 1 246 . 26 PHE HA H 3.98 0.01 1 247 . 26 PHE HB2 H 3.10 0.01 1 248 . 26 PHE HB3 H 2.98 0.01 1 249 . 26 PHE HD1 H 7.49 0.01 3 250 . 26 PHE HD2 H 7.38 0.01 3 251 . 26 PHE CA C 61.31 0.1 1 252 . 26 PHE CB C 37.82 0.1 1 253 . 26 PHE N N 114.78 0.1 1 254 . 27 ALA H H 8.27 0.01 1 255 . 27 ALA HA H 4.18 0.01 1 256 . 27 ALA HB H 1.32 0.01 1 257 . 27 ALA CA C 54.72 0.1 1 258 . 27 ALA CB C 18.26 0.1 1 259 . 27 ALA N N 124.00 0.1 1 260 . 28 CYS H H 7.34 0.01 1 261 . 28 CYS HA H 4.43 0.01 1 262 . 28 CYS HB2 H 3.00 0.01 1 263 . 28 CYS HB3 H 2.59 0.01 1 264 . 28 CYS CA C 58.45 0.1 1 265 . 28 CYS CB C 26.99 0.1 1 266 . 28 CYS N N 114.23 0.1 1 267 . 29 GLU H H 7.62 0.01 1 268 . 29 GLU HA H 3.68 0.01 1 269 . 29 GLU HB2 H 2.04 0.01 1 270 . 29 GLU HB3 H 1.93 0.01 1 271 . 29 GLU CA C 56.76 0.1 1 272 . 29 GLU CB C 26.48 0.1 1 273 . 29 GLU N N 114.33 0.1 1 274 . 30 LYS H H 7.94 0.01 1 275 . 30 LYS HA H 1.56 0.01 1 276 . 30 LYS HB2 H 1.75 0.01 1 277 . 30 LYS HB3 H 1.42 0.01 1 278 . 30 LYS HG2 H 0.87 0.01 1 279 . 30 LYS HG3 H 0.29 0.01 1 280 . 30 LYS HD2 H 1.60 0.01 1 281 . 30 LYS HD3 H 1.55 0.01 1 282 . 30 LYS HE2 H 2.77 0.01 1 283 . 30 LYS HE3 H 2.77 0.01 1 284 . 30 LYS CA C 56.69 0.1 1 285 . 30 LYS CB C 27.70 0.1 1 286 . 30 LYS CG C 24.91 0.1 1 287 . 30 LYS CD C 29.57 0.1 1 288 . 30 LYS CE C 41.68 0.1 1 289 . 30 LYS N N 109.41 0.1 1 290 . 31 ASN H H 6.92 0.01 1 291 . 31 ASN HA H 4.75 0.01 1 292 . 31 ASN HB2 H 3.13 0.01 1 293 . 31 ASN HB3 H 2.57 0.01 1 294 . 31 ASN CA C 51.74 0.1 1 295 . 31 ASN CB C 39.11 0.1 1 296 . 31 ASN N N 116.98 0.1 1 297 . 32 GLU H H 9.00 0.01 1 298 . 32 GLU HA H 3.80 0.01 1 299 . 32 GLU HB2 H 2.16 0.01 1 300 . 32 GLU HB3 H 2.02 0.01 1 301 . 32 GLU HG2 H 2.16 0.01 1 302 . 32 GLU HG3 H 2.16 0.01 1 303 . 32 GLU CA C 60.43 0.1 1 304 . 32 GLU CB C 30.62 0.1 1 305 . 32 GLU CG C 35.16 0.1 1 306 . 32 GLU N N 127.30 0.1 1 307 . 33 ASN H H 8.28 0.01 1 308 . 33 ASN HA H 4.49 0.01 1 309 . 33 ASN HB2 H 2.84 0.01 1 310 . 33 ASN HB3 H 2.84 0.01 1 311 . 33 ASN CA C 56.35 0.1 1 312 . 33 ASN CB C 38.22 0.1 1 313 . 33 ASN N N 117.12 0.1 1 314 . 34 LEU H H 7.88 0.01 1 315 . 34 LEU HA H 4.13 0.01 1 316 . 34 LEU HB2 H 1.70 0.01 1 317 . 34 LEU HB3 H 1.58 0.01 1 318 . 34 LEU HG H 1.59 0.01 1 319 . 34 LEU HD1 H 0.86 0.01 1 320 . 34 LEU HD2 H 0.80 0.01 1 321 . 34 LEU CA C 57.37 0.1 1 322 . 34 LEU CB C 41.41 0.1 1 323 . 34 LEU CG C 26.46 0.1 1 324 . 34 LEU CD1 C 24.87 0.1 1 325 . 34 LEU CD2 C 22.62 0.1 1 326 . 34 LEU N N 120.70 0.1 1 327 . 35 ALA H H 8.59 0.01 1 328 . 35 ALA HA H 4.31 0.01 1 329 . 35 ALA HB H 1.36 0.01 1 330 . 35 ALA CA C 55.13 0.1 1 331 . 35 ALA CB C 17.78 0.1 1 332 . 35 ALA N N 122.90 0.1 1 333 . 36 ALA H H 8.38 0.01 1 334 . 36 ALA HA H 3.79 0.01 1 335 . 36 ALA HB H 1.49 0.01 1 336 . 36 ALA CA C 55.67 0.1 1 337 . 36 ALA CB C 17.65 0.1 1 338 . 36 ALA N N 120.56 0.1 1 339 . 37 ASN H H 7.59 0.01 1 340 . 37 ASN HA H 4.34 0.01 1 341 . 37 ASN HB2 H 2.84 0.01 2 342 . 37 ASN HB3 H 2.82 0.01 2 343 . 37 ASN CA C 56.22 0.1 1 344 . 37 ASN CB C 38.36 0.1 1 345 . 37 ASN N N 114.92 0.1 1 346 . 38 PHE H H 8.38 0.01 1 347 . 38 PHE HA H 4.09 0.01 1 348 . 38 PHE HB2 H 3.26 0.01 1 349 . 38 PHE HB3 H 3.16 0.01 1 350 . 38 PHE HD1 H 6.98 0.01 1 351 . 38 PHE HD2 H 6.98 0.01 1 352 . 38 PHE HE1 H 7.20 0.01 1 353 . 38 PHE HE2 H 7.20 0.01 1 354 . 38 PHE CA C 60.97 0.1 1 355 . 38 PHE CB C 39.31 0.1 1 356 . 38 PHE N N 122.35 0.1 1 357 . 39 LEU H H 8.35 0.01 1 358 . 39 LEU HA H 3.49 0.01 1 359 . 39 LEU HB2 H 1.40 0.01 1 360 . 39 LEU HB3 H -0.06 0.01 1 361 . 39 LEU HG H 1.59 0.01 1 362 . 39 LEU HD1 H 0.55 0.01 1 363 . 39 LEU HD2 H 0.38 0.01 1 364 . 39 LEU CA C 57.64 0.1 1 365 . 39 LEU CB C 40.33 0.1 1 366 . 39 LEU CG C 26.46 0.1 1 367 . 39 LEU CD1 C 26.77 0.1 1 368 . 39 LEU CD2 C 22.11 0.1 1 369 . 39 LEU N N 121.25 0.1 1 370 . 40 LEU H H 8.10 0.01 1 371 . 40 LEU HA H 4.22 0.01 1 372 . 40 LEU HB2 H 1.61 0.01 1 373 . 40 LEU HB3 H 1.61 0.01 1 374 . 40 LEU HG H 1.86 0.01 1 375 . 40 LEU HD1 H 1.10 0.01 1 376 . 40 LEU HD2 H 0.94 0.01 1 377 . 40 LEU CA C 56.76 0.1 1 378 . 40 LEU CB C 41.96 0.1 1 379 . 40 LEU CG C 27.08 0.1 1 380 . 40 LEU CD1 C 22.73 0.1 1 381 . 40 LEU CD2 C 24.91 0.1 1 382 . 40 LEU N N 116.43 0.1 1 383 . 41 SER H H 7.59 0.01 1 384 . 41 SER HA H 4.34 0.01 1 385 . 41 SER HB2 H 3.84 0.01 1 386 . 41 SER HB3 H 3.84 0.01 1 387 . 41 SER CA C 59.21 0.1 1 388 . 41 SER CB C 63.82 0.1 1 389 . 41 SER N N 113.13 0.1 1 390 . 42 GLN H H 7.33 0.01 1 391 . 42 GLN HA H 3.98 0.01 1 392 . 42 GLN HB2 H 1.64 0.01 1 393 . 42 GLN HB3 H 1.64 0.01 1 394 . 42 GLN HG2 H 1.98 0.01 1 395 . 42 GLN HG3 H 1.83 0.01 1 396 . 42 GLN CA C 55.33 0.1 1 397 . 42 GLN CB C 28.99 0.1 1 398 . 42 GLN CG C 33.29 0.1 1 399 . 42 GLN N N 119.73 0.1 1 400 . 43 ASN H H 8.04 0.01 1 401 . 43 ASN HA H 4.65 0.01 1 402 . 43 ASN HB2 H 2.70 0.01 1 403 . 43 ASN HB3 H 2.54 0.01 1 404 . 43 ASN CA C 52.69 0.1 1 405 . 43 ASN CB C 39.11 0.1 1 406 . 43 ASN N N 118.77 0.1 1 407 . 44 PHE H H 8.27 0.01 1 408 . 44 PHE HA H 4.62 0.01 1 409 . 44 PHE HB2 H 3.21 0.01 1 410 . 44 PHE HB3 H 2.90 0.01 1 411 . 44 PHE HD1 H 7.15 0.01 1 412 . 44 PHE HD2 H 7.15 0.01 1 413 . 44 PHE HE1 H 7.21 0.01 1 414 . 44 PHE HE2 H 7.21 0.01 1 415 . 44 PHE HZ H 7.05 0.01 1 416 . 44 PHE CA C 57.51 0.1 1 417 . 44 PHE CB C 39.45 0.1 1 418 . 44 PHE N N 121.66 0.1 1 419 . 45 ASP H H 8.31 0.01 1 420 . 45 ASP HA H 4.58 0.01 1 421 . 45 ASP HB2 H 2.68 0.01 1 422 . 45 ASP HB3 H 2.54 0.01 1 423 . 45 ASP CA C 54.32 0.1 1 424 . 45 ASP CB C 41.28 0.1 1 425 . 45 ASP N N 121.39 0.1 1 426 . 46 ASP H H 8.20 0.01 1 427 . 46 ASP HA H 4.58 0.01 1 428 . 46 ASP HB2 H 2.70 0.01 1 429 . 46 ASP HB3 H 2.54 0.01 1 430 . 46 ASP CA C 54.25 0.1 1 431 . 46 ASP CB C 41.21 0.1 1 432 . 46 ASP N N 121.11 0.1 1 433 . 47 GLU H H 7.88 0.01 1 434 . 47 GLU HA H 4.08 0.01 1 435 . 47 GLU HB2 H 1.99 0.01 1 436 . 47 GLU HB3 H 1.84 0.01 1 437 . 47 GLU HG2 H 2.16 0.01 1 438 . 47 GLU HG3 H 2.16 0.01 1 439 . 47 GLU CA C 57.83 0.1 1 440 . 47 GLU CB C 30.81 0.1 1 441 . 47 GLU CG C 36.09 0.1 1 442 . 47 GLU N N 125.79 0.1 1 stop_ save_