data_25527 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments and structure of the alpha-crystallin domain from human, HSPB5 ; _BMRB_accession_number 25527 _BMRB_flat_file_name bmr25527.str _Entry_type original _Submission_date 2015-06-01 _Accession_date 2015-06-01 _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 Rajagopal Ponni . . 2 Klevit Rachel E. . 3 Shi Lei . . 4 Baker David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 524 "13C chemical shifts" 359 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-01 original BMRB . stop_ _Original_release_date 2015-06-01 save_ ############################# # Citation for this entry # ############################# save_HSPB5_ACD _Saveframe_category entry_citation _Citation_full . _Citation_title ; A conserved histidine modulates HSPB5 structure to trigger chaperone activity in response to stress-related acidosis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25962097 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rajagopal Ponni . . 2 Tse Eric . . 3 Borst Andrew J. . 4 Delbecq Scott P. . 5 Shi Lei . . 6 Dove Katja D. . 7 Baker David . . 8 Southworth Daniel R. . 9 Klevit Rachel E. . stop_ _Journal_abbreviation eLife _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 2015 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_reference_1 _Saveframe_category citation _Citation_full . _Citation_title ; AlphaB-crystallin: A Hybrid Solid-state/solution-state NMR Investigation Reveals Structural Aspects of the Heterogeneous Oligomer. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19041879 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jehle Stefan . . 2 'van Rossum' Barth . . 3 Stout Joseph R. . 4 Noguchi Satoshi M. . 5 Falber Katja . . 6 Rehbein Kristina J. . 7 Oschkinat Hartmut . . 8 Klevit Rachel E. . 9 Rajagopal Ponni J. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full . _Journal_volume 385 _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 1481 _Page_last 1497 _Year 2009 _Details . save_ save_reference_2 _Saveframe_category citation _Citation_full . _Citation_title ; Solid-state NMR and SAXS studies provide a structural basis for the activation of alphaB-crystallin oligomers. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20802487 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jehle Stefan . . 2 Rajagopal Ponni . . 3 Bardiaux Benjamin J. . 4 Markovic Stefan J. . 5 Kuhne Ronald . . 6 Stout Joseph R. . 7 Higman Victoria . . 8 Klevit Rachel E. . 9 'van Rossum' Barth J . 10 Oschkinat Hartmut . . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_name_full . _Journal_volume 17 _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 1037 _Page_last 1043 _Year 2010 _Details . save_ save_reference_3 _Saveframe_category citation _Citation_full . _Citation_title ; N-terminal domain of alphB-crystallin provides a confirmational switch for multimerization and structural heterogeneity. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21464278 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jehle Stefan . . 2 Vollmar Breanna . . 3 Bardiaux Benjamin J. . 4 Dove Katja K. . 5 Rajagopal Ponni . . 6 Gonen Tamir J. . 7 Oschkinat Hartmut . . 8 Klevit Rachel E. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full . _Journal_volume 108 _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 6409 _Page_last 6414 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'alpha-crystallin domain from human, HSPB5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HSPB5-ACD_1 $HSPB5-ACD HSPB5-ACD_2 $HSPB5-ACD 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_HSPB5-ACD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HSPB5-ACD _Molecular_mass 10200.596 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; GLSEMRLEKDRFSVNLDVKH FSPEELKVKVLGDVIEVHGK HEERQDEHGFISREFHRKYR IPADVDPLTITSSLSSDGVL TVDGPRKQV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 64 GLY 2 65 LEU 3 66 SER 4 67 GLU 5 68 MET 6 69 ARG 7 70 LEU 8 71 GLU 9 72 LYS 10 73 ASP 11 74 ARG 12 75 PHE 13 76 SER 14 77 VAL 15 78 ASN 16 79 LEU 17 80 ASP 18 81 VAL 19 82 LYS 20 83 HIS 21 84 PHE 22 85 SER 23 86 PRO 24 87 GLU 25 88 GLU 26 89 LEU 27 90 LYS 28 91 VAL 29 92 LYS 30 93 VAL 31 94 LEU 32 95 GLY 33 96 ASP 34 97 VAL 35 98 ILE 36 99 GLU 37 100 VAL 38 101 HIS 39 102 GLY 40 103 LYS 41 104 HIS 42 105 GLU 43 106 GLU 44 107 ARG 45 108 GLN 46 109 ASP 47 110 GLU 48 111 HIS 49 112 GLY 50 113 PHE 51 114 ILE 52 115 SER 53 116 ARG 54 117 GLU 55 118 PHE 56 119 HIS 57 120 ARG 58 121 LYS 59 122 TYR 60 123 ARG 61 124 ILE 62 125 PRO 63 126 ALA 64 127 ASP 65 128 VAL 66 129 ASP 67 130 PRO 68 131 LEU 69 132 THR 70 133 ILE 71 134 THR 72 135 SER 73 136 SER 74 137 LEU 75 138 SER 76 139 SER 77 140 ASP 78 141 GLY 79 142 VAL 80 143 LEU 81 144 THR 82 145 VAL 83 146 ASP 84 147 GLY 85 148 PRO 86 149 ARG 87 150 LYS 88 151 GLN 89 152 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 16391 alphaB-crystallin 100.00 175 98.88 100.00 4.69e-54 BMRB 26640 aB 100.00 175 98.88 100.00 4.69e-54 PDB 2KLR "Solid-State Nmr Structure Of The Alpha-Crystallin Domain In Alphab- Crystallin Oligomers" 100.00 175 98.88 100.00 4.69e-54 PDB 2N0K "Chemical Shift Assignments And Structure Of The Alpha-crystallin Domain From Human, Hspb5" 100.00 89 100.00 100.00 2.24e-55 PDB 2Y1Y "Human Alphab Crystallin Acd(Residues 71-157)" 92.13 90 97.56 98.78 1.31e-48 PDB 2YGD "Molecular Architectures Of The 24meric Eye Lens Chaperone Alphab-crystallin Elucidated By A Triple Hybrid Approach" 100.00 175 98.88 100.00 4.69e-54 PDB 3L1G "Human Alphab Crystallin" 95.51 96 98.82 100.00 7.10e-52 PDB 4M5S "Human Alphab Crystallin Core Domain In Complex With C-terminal Peptide" 95.51 87 98.82 100.00 5.17e-52 PDB 4M5T "Disulfide Trapped Human Alphab Crystallin Core Domain In Complex With C-terminal Peptide" 95.51 87 97.65 98.82 4.98e-51 DBJ BAD51947 "crystallin, alpha B [Macaca fascicularis]" 100.00 175 97.75 100.00 9.20e-54 DBJ BAE27257 "unnamed protein product [Mus musculus]" 100.00 175 98.88 100.00 3.73e-54 DBJ BAE40798 "unnamed protein product [Mus musculus]" 100.00 175 98.88 100.00 3.73e-54 DBJ BAE87237 "unnamed protein product [Macaca fascicularis]" 100.00 175 97.75 100.00 9.20e-54 DBJ BAG36739 "unnamed protein product [Homo sapiens]" 100.00 175 98.88 100.00 4.69e-54 EMBL CAA64669 "alpha-B-crystallin [Oryctolagus cuniculus]" 100.00 175 97.75 98.88 1.60e-53 EMBL CAH91560 "hypothetical protein [Pongo abelii]" 100.00 175 98.88 100.00 4.69e-54 EMBL CAJ18549 "Cryab [Mus musculus]" 100.00 175 98.88 100.00 3.73e-54 EMBL CAL37427 "hypothetical protein, partial [synthetic construct]" 100.00 175 98.88 100.00 4.69e-54 EMBL CAL37905 "hypothetical protein [synthetic construct]" 100.00 175 98.88 100.00 4.69e-54 GB AAA37472 "alpha-B crystallin [Mus musculus]" 100.00 175 98.88 100.00 3.73e-54 GB AAA52104 "alpha-B2-crystallin [Homo sapiens]" 100.00 175 98.88 100.00 4.69e-54 GB AAA60267 "alpha-B-crystallin, partial [Homo sapiens]" 51.69 69 97.83 100.00 3.29e-23 GB AAA67045 "alpha(B)-2-crystallin [Mus musculus domesticus]" 100.00 175 98.88 100.00 3.73e-54 GB AAB23453 "alpha B-crystallin [Homo sapiens]" 100.00 175 98.88 100.00 4.69e-54 REF NP_001075876 "alpha-crystallin B chain [Oryctolagus cuniculus]" 100.00 175 97.75 98.88 1.60e-53 REF NP_001125917 "alpha-crystallin B chain [Pongo abelii]" 100.00 175 98.88 100.00 4.69e-54 REF NP_001166547 "alpha-crystallin B chain [Cavia porcellus]" 100.00 175 98.88 100.00 2.88e-54 REF NP_001247830 "alpha-crystallin B chain [Macaca mulatta]" 100.00 175 97.75 100.00 9.20e-54 REF NP_001271991 "alpha-crystallin B chain [Macaca fascicularis]" 100.00 175 97.75 100.00 9.20e-54 SP P02511 "RecName: Full=Alpha-crystallin B chain; AltName: Full=Alpha(B)-crystallin; AltName: Full=Heat shock protein beta-5; Short=HspB5" 100.00 175 98.88 100.00 4.69e-54 SP P23927 "RecName: Full=Alpha-crystallin B chain; AltName: Full=Alpha(B)-crystallin; AltName: Full=P23" 100.00 175 98.88 100.00 3.73e-54 SP P41316 "RecName: Full=Alpha-crystallin B chain; AltName: Full=Alpha(B)-crystallin" 100.00 175 97.75 98.88 1.60e-53 SP Q5R9K0 "RecName: Full=Alpha-crystallin B chain; AltName: Full=Alpha(B)-crystallin" 100.00 175 98.88 100.00 4.69e-54 SP Q60HG8 "RecName: Full=Alpha-crystallin B chain; AltName: Full=Alpha(B)-crystallin" 100.00 175 97.75 100.00 9.20e-54 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $HSPB5-ACD Human 9606 Eukaryota Metazoa Homo sapiens CRYAB 'Synonym:alphaB-Crystallin, Rosenthal Fiber component, Heat shock protein beta-5.' 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 $HSPB5-ACD 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET24a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_HSPB5-ACD_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HSPB5-ACD 0.6 mM 0.2 1.0 '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' EDTA .1 mM . . 'natural abundance' PMSF 1 mM . . 'natural abundance' stop_ save_ save_HSPB5-ACD_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HSPB5-ACD 0.6 mM 0.2 1.0 '[U-100% 13C; U-100% 15N; U-80% 2H]' 'sodium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' EDTA .1 mM . . 'natural abundance' PMSF 1 mM . . 'natural abundance' stop_ save_ save_HSPB5-ACD_3 _Saveframe_category sample _Sample_type solution _Details 'For measuring Residual Dipolar Coupling' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HSPB5-ACD 0.6 mM 0.2 1.0 '[U-100% 13C; U-100% 15N; U-80% 2H]' 'sodium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' EDTA .1 mM . . 'natural abundance' PMSF 1 mM . . 'natural abundance' 'Pf1 phage' 14 mg/mL . . 'natural abundance' stop_ save_ save_HSPB5-ACD_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HSPB5-ACD 1.0 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA .1 mM 'natural abundance' PMSF 1 mM 'natural abundance' stop_ save_ save_HSPB5-ACD_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HSPB5-ACD 1.0 mM '[U-100% 13C; U-100% 15N; 50% 2H]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA .1 mM 'natural abundance' PMSF 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' 'peak picking' processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CS-Rosetta _Saveframe_category software _Name CS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'structure solution' stop_ _Details . save_ save_RosettaOligomer _Saveframe_category software _Name RosettaOligomer _Version . loop_ _Vendor _Address _Electronic_address '(RosettaOligomer)-Sgourakis, Lange, DiMaio, Andre, Fitzkee, Rossi, Montelione, Bax, Baker' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' refinement stop_ _Details . save_ save_GUARDD _Saveframe_category software _Name GUARDD _Version . loop_ _Vendor _Address _Electronic_address '(GUARDD)-Kleckner, Foster' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details 'To analyze relaxation dispersion data' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details cryoprobe save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $HSPB5-ACD_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $HSPB5-ACD_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $HSPB5-ACD_2 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $HSPB5-ACD_1 save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $HSPB5-ACD_4 save_ save_2D_1H-13C_HSQC_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $HSPB5-ACD_4 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $HSPB5-ACD_2 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $HSPB5-ACD_2 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $HSPB5-ACD_2 save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $HSPB5-ACD_2 save_ save_3D_HN(CO)CA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $HSPB5-ACD_2 save_ save_3D_HN(COCA)CB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $HSPB5-ACD_2 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $HSPB5-ACD_4 save_ save_3D_H(CCO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $HSPB5-ACD_5 save_ save_3D_C(CO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $HSPB5-ACD_5 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' 100 . mM pH 7.5 . pH pressure 1 . atm temperature 295 . 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' 100 . mM pH 6.5 . pH pressure 1 . atm temperature 295 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_dss _Saveframe_category chemical_shift_reference _Details 'Chemical shifts were referenced with respect to DSS.' 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 cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 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_HSPB5_ACD_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D C(CO)NH' stop_ loop_ _Sample_label $HSPB5-ACD_1 $HSPB5-ACD_2 $HSPB5-ACD_4 $HSPB5-ACD_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_dss _Mol_system_component_name HSPB5-ACD_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 65 2 LEU HA H 4.47 0.01 1 2 65 2 LEU HB2 H 1.82 0.01 2 3 65 2 LEU HB3 H 1.74 0.01 2 4 65 2 LEU HG H 1.57 0.01 1 5 65 2 LEU HD1 H 0.94 0.01 2 6 65 2 LEU HD2 H 0.88 0.01 2 7 65 2 LEU C C 177.76 0.1 1 8 65 2 LEU CA C 55.73 0.1 1 9 65 2 LEU CB C 41.88 0.1 1 10 65 2 LEU CD1 C 24.20 0.1 2 11 65 2 LEU CD2 C 23.04 0.1 2 12 66 3 SER H H 8.49 0.01 1 13 66 3 SER HA H 4.83 0.01 1 14 66 3 SER HB2 H 4.39 0.01 2 15 66 3 SER HB3 H 4.04 0.01 2 16 66 3 SER C C 174.50 0.1 1 17 66 3 SER CA C 57.49 0.1 1 18 66 3 SER CB C 63.33 0.1 1 19 66 3 SER N N 116.81 0.2 1 20 67 4 GLU H H 8.44 0.01 1 21 67 4 GLU HA H 4.52 0.01 1 22 67 4 GLU HG2 H 2.22 0.01 1 23 67 4 GLU HG3 H 2.22 0.01 1 24 67 4 GLU C C 176.10 0.1 1 25 67 4 GLU CA C 56.86 0.1 1 26 67 4 GLU CB C 29.95 0.1 1 27 67 4 GLU CG C 36.00 0.1 1 28 67 4 GLU N N 123.15 0.2 1 29 68 5 MET H H 8.21 0.01 1 30 68 5 MET HA H 4.60 0.01 1 31 68 5 MET HB2 H 2.01 0.01 1 32 68 5 MET HB3 H 2.01 0.01 1 33 68 5 MET HG2 H 2.48 0.01 2 34 68 5 MET HG3 H 2.43 0.01 2 35 68 5 MET HE H 2.16 0.01 1 36 68 5 MET C C 175.69 0.1 1 37 68 5 MET CA C 55.52 0.1 1 38 68 5 MET CB C 32.54 0.1 1 39 68 5 MET CG C 31.60 0.1 1 40 68 5 MET CE C 17.26 0.1 1 41 68 5 MET N N 121.08 0.2 1 42 69 6 ARG H H 8.67 0.01 1 43 69 6 ARG HA H 4.46 0.01 1 44 69 6 ARG HB2 H 2.41 0.01 2 45 69 6 ARG HB3 H 2.27 0.01 2 46 69 6 ARG HG2 H 1.95 0.01 1 47 69 6 ARG HG3 H 1.95 0.01 1 48 69 6 ARG HD2 H 3.10 0.01 1 49 69 6 ARG HD3 H 3.10 0.01 1 50 69 6 ARG C C 175.52 0.1 1 51 69 6 ARG CA C 56.20 0.1 1 52 69 6 ARG CB C 30.57 0.1 1 53 69 6 ARG CG C 26.60 0.1 1 54 69 6 ARG CD C 43.08 0.1 1 55 69 6 ARG N N 124.43 0.2 1 56 70 7 LEU H H 8.56 0.01 1 57 70 7 LEU HA H 4.33 0.01 1 58 70 7 LEU HB2 H 1.80 0.01 2 59 70 7 LEU HB3 H 1.61 0.01 2 60 70 7 LEU HG H 1.66 0.01 1 61 70 7 LEU HD1 H 0.95 0.01 2 62 70 7 LEU HD2 H 0.91 0.01 2 63 70 7 LEU C C 177.09 0.1 1 64 70 7 LEU CA C 54.63 0.1 1 65 70 7 LEU CB C 41.74 0.1 1 66 70 7 LEU CG C 26.82 0.1 1 67 70 7 LEU CD1 C 24.17 0.1 2 68 70 7 LEU CD2 C 23.12 0.1 2 69 70 7 LEU N N 125.32 0.2 1 70 71 8 GLU H H 8.46 0.01 1 71 71 8 GLU HA H 4.43 0.01 1 72 71 8 GLU HB2 H 2.01 0.01 1 73 71 8 GLU HB3 H 2.01 0.01 1 74 71 8 GLU HG2 H 2.19 0.01 1 75 71 8 GLU HG3 H 2.19 0.01 1 76 71 8 GLU C C 176.66 0.1 1 77 71 8 GLU CA C 55.93 0.1 1 78 71 8 GLU CB C 30.15 0.1 1 79 71 8 GLU CG C 35.94 0.1 1 80 71 8 GLU N N 122.78 0.2 1 81 72 9 LYS H H 8.61 0.01 1 82 72 9 LYS HA H 4.14 0.01 1 83 72 9 LYS HB2 H 1.80 0.01 1 84 72 9 LYS HB3 H 1.80 0.01 1 85 72 9 LYS HG2 H 1.44 0.01 1 86 72 9 LYS HG3 H 1.44 0.01 1 87 72 9 LYS C C 176.67 0.1 1 88 72 9 LYS CA C 57.25 0.1 1 89 72 9 LYS CB C 32.30 0.1 1 90 72 9 LYS CG C 23.91 0.1 1 91 72 9 LYS CD C 28.52 0.1 1 92 72 9 LYS CE C 42.04 0.1 1 93 72 9 LYS N N 121.10 0.2 1 94 73 10 ASP H H 8.34 0.01 1 95 73 10 ASP HA H 4.64 0.01 1 96 73 10 ASP HB2 H 2.71 0.01 1 97 73 10 ASP HB3 H 2.71 0.01 1 98 73 10 ASP C C 172.35 0.1 1 99 73 10 ASP CA C 57.14 0.1 1 100 73 10 ASP CB C 41.49 0.1 1 101 73 10 ASP N N 115.63 0.2 1 102 74 11 ARG H H 7.70 0.01 1 103 74 11 ARG HA H 4.15 0.01 1 104 74 11 ARG HB2 H 2.16 0.01 2 105 74 11 ARG HB3 H 2.20 0.01 2 106 74 11 ARG HG2 H 1.71 0.01 2 107 74 11 ARG HG3 H 1.45 0.01 2 108 74 11 ARG HD2 H 3.08 0.01 1 109 74 11 ARG HD3 H 3.08 0.01 1 110 74 11 ARG C C 174.91 0.1 1 111 74 11 ARG CA C 58.33 0.1 1 112 74 11 ARG CB C 31.74 0.1 1 113 74 11 ARG N N 118.89 0.2 1 114 75 12 PHE H H 8.86 0.01 1 115 75 12 PHE HA H 4.91 0.01 1 116 75 12 PHE HB2 H 3.22 0.01 2 117 75 12 PHE HB3 H 3.05 0.01 2 118 75 12 PHE HD1 H 7.32 0.01 1 119 75 12 PHE HD2 H 7.32 0.01 1 120 75 12 PHE HE1 H 7.41 0.01 1 121 75 12 PHE HE2 H 7.41 0.01 1 122 75 12 PHE C C 173.25 0.1 1 123 75 12 PHE CA C 57.33 0.1 1 124 75 12 PHE CB C 39.73 0.1 1 125 75 12 PHE CD1 C 131.60 0.1 1 126 75 12 PHE CD2 C 131.60 0.1 1 127 75 12 PHE CZ C 130.60 0.1 1 128 75 12 PHE N N 123.55 0.2 1 129 76 13 SER H H 8.00 0.01 1 130 76 13 SER HA H 5.03 0.01 1 131 76 13 SER HB2 H 3.54 0.01 2 132 76 13 SER HB3 H 3.38 0.01 2 133 76 13 SER C C 172.97 0.1 1 134 76 13 SER CA C 57.06 0.1 1 135 76 13 SER CB C 65.08 0.1 1 136 76 13 SER N N 119.90 0.2 1 137 77 14 VAL H H 8.55 0.01 1 138 77 14 VAL HA H 4.40 0.01 1 139 77 14 VAL HB H 1.52 0.01 1 140 77 14 VAL HG1 H 0.28 0.01 2 141 77 14 VAL HG2 H 0.08 0.01 2 142 77 14 VAL C C 173.56 0.1 1 143 77 14 VAL CA C 60.00 0.1 1 144 77 14 VAL CB C 34.34 0.1 1 145 77 14 VAL CG1 C 20.41 0.1 2 146 77 14 VAL CG2 C 18.77 0.1 2 147 77 14 VAL N N 122.00 0.2 1 148 78 15 ASN H H 8.33 0.01 1 149 78 15 ASN HA H 5.66 0.01 1 150 78 15 ASN HB2 H 2.45 0.01 2 151 78 15 ASN HB3 H 2.29 0.01 2 152 78 15 ASN HD21 H 7.07 0.01 1 153 78 15 ASN HD22 H 6.79 0.01 1 154 78 15 ASN C C 173.76 0.1 1 155 78 15 ASN CA C 51.82 0.1 1 156 78 15 ASN CB C 41.72 0.1 1 157 78 15 ASN N N 121.09 0.2 1 158 78 15 ASN ND2 N 114.05 0.2 1 159 79 16 LEU H H 9.28 0.01 1 160 79 16 LEU HA H 4.63 0.01 1 161 79 16 LEU HB2 H 1.80 0.01 1 162 79 16 LEU HB3 H 1.80 0.01 1 163 79 16 LEU HG H 1.52 0.01 1 164 79 16 LEU HD1 H 0.82 0.01 2 165 79 16 LEU HD2 H 0.66 0.01 2 166 79 16 LEU C C 174.58 0.1 1 167 79 16 LEU CA C 54.61 0.1 1 168 79 16 LEU CB C 45.10 0.1 1 169 79 16 LEU N N 123.17 0.2 1 170 80 17 ASP H H 8.56 0.01 1 171 80 17 ASP HA H 4.65 0.01 1 172 80 17 ASP HB2 H 2.80 0.01 2 173 80 17 ASP HB3 H 2.58 0.01 2 174 80 17 ASP CA C 54.71 0.1 1 175 80 17 ASP CB C 41.12 0.1 1 176 80 17 ASP N N 124.85 0.2 1 177 81 18 VAL H H 7.85 0.01 1 178 81 18 VAL HA H 4.20 0.01 1 179 81 18 VAL HB H 1.70 0.01 1 180 81 18 VAL HG1 H 0.78 0.01 2 181 81 18 VAL HG2 H 0.69 0.01 2 182 81 18 VAL CA C 58.90 0.1 1 183 81 18 VAL CB C 31.40 0.1 1 184 81 18 VAL CG1 C 21.71 0.1 2 185 81 18 VAL CG2 C 20.81 0.1 2 186 81 18 VAL N N 120.15 0.2 1 187 82 19 LYS H H 8.78 0.01 1 188 82 19 LYS HA H 4.48 0.01 1 189 82 19 LYS HG2 H 1.25 0.01 1 190 82 19 LYS HG3 H 1.25 0.01 1 191 82 19 LYS HD2 H 1.53 0.01 1 192 82 19 LYS HD3 H 1.53 0.01 1 193 82 19 LYS HE2 H 2.79 0.01 1 194 82 19 LYS HE3 H 2.79 0.01 1 195 82 19 LYS N N 122.50 0.2 1 196 83 20 HIS H H 7.97 0.01 1 197 83 20 HIS HA H 4.43 0.01 1 198 83 20 HIS HB2 H 2.91 0.01 2 199 83 20 HIS HB3 H 2.51 0.01 2 200 83 20 HIS HD2 H 6.93 0.01 1 201 83 20 HIS HE1 H 7.71 0.01 1 202 83 20 HIS CA C 56.40 0.1 1 203 83 20 HIS CB C 30.50 0.1 1 204 83 20 HIS CD2 C 118.70 0.1 1 205 83 20 HIS CE1 C 138.50 0.1 1 206 83 20 HIS N N 115.13 0.2 1 207 83 20 HIS ND1 N 230.20 0.2 1 208 83 20 HIS NE2 N 176.80 0.2 1 209 84 21 PHE H H 8.28 0.01 1 210 84 21 PHE HA H 4.73 0.01 1 211 84 21 PHE HB2 H 3.17 0.01 2 212 84 21 PHE HB3 H 3.02 0.01 2 213 84 21 PHE HD1 H 7.44 0.01 1 214 84 21 PHE HD2 H 7.44 0.01 1 215 84 21 PHE HE1 H 7.26 0.01 1 216 84 21 PHE HE2 H 7.26 0.01 1 217 84 21 PHE C C 174.50 0.1 1 218 84 21 PHE CA C 57.85 0.1 1 219 84 21 PHE CB C 41.58 0.1 1 220 84 21 PHE CD1 C 131.46 0.1 1 221 84 21 PHE CD2 C 131.46 0.1 1 222 84 21 PHE N N 117.50 0.2 1 223 85 22 SER H H 9.46 0.01 1 224 85 22 SER HA H 4.89 0.01 1 225 85 22 SER HB2 H 4.08 0.01 2 226 85 22 SER HB3 H 3.93 0.01 2 227 85 22 SER CA C 57.22 0.1 1 228 85 22 SER CB C 62.81 0.1 1 229 85 22 SER N N 121.02 0.2 1 230 86 23 PRO HA H 4.71 0.01 1 231 86 23 PRO HB2 H 2.92 0.01 2 232 86 23 PRO HB3 H 2.70 0.01 2 233 86 23 PRO HG2 H 1.99 0.01 1 234 86 23 PRO HG3 H 1.99 0.01 1 235 86 23 PRO HD2 H 3.94 0.01 2 236 86 23 PRO HD3 H 3.70 0.01 2 237 86 23 PRO C C 178.82 0.1 1 238 86 23 PRO CA C 57.72 0.1 1 239 86 23 PRO CB C 31.25 0.1 1 240 86 23 PRO CG C 27.42 0.1 1 241 86 23 PRO CD C 51.26 0.1 1 242 87 24 GLU H H 8.60 0.01 1 243 87 24 GLU HA H 4.35 0.01 1 244 87 24 GLU HB2 H 2.01 0.01 1 245 87 24 GLU HB3 H 2.01 0.01 1 246 87 24 GLU HG2 H 2.37 0.01 1 247 87 24 GLU HG3 H 2.37 0.01 1 248 87 24 GLU C C 177.53 0.1 1 249 87 24 GLU CA C 58.37 0.1 1 250 87 24 GLU CB C 28.27 0.1 1 251 87 24 GLU CG C 36.42 0.1 1 252 87 24 GLU N N 112.89 0.2 1 253 88 25 GLU H H 8.11 0.01 1 254 88 25 GLU HA H 4.42 0.01 1 255 88 25 GLU HB2 H 2.19 0.01 1 256 88 25 GLU HB3 H 2.19 0.01 1 257 88 25 GLU HG2 H 2.64 0.01 1 258 88 25 GLU HG3 H 2.64 0.01 1 259 88 25 GLU C C 174.53 0.1 1 260 88 25 GLU CA C 55.87 0.1 1 261 88 25 GLU CB C 29.98 0.1 1 262 88 25 GLU CG C 37.09 0.1 1 263 88 25 GLU N N 120.85 0.2 1 264 89 26 LEU H H 7.19 0.01 1 265 89 26 LEU HA H 5.16 0.01 1 266 89 26 LEU HB2 H 1.72 0.01 1 267 89 26 LEU HB3 H 1.72 0.01 1 268 89 26 LEU HG H 1.17 0.01 1 269 89 26 LEU HD1 H 0.84 0.01 2 270 89 26 LEU HD2 H 0.67 0.01 2 271 89 26 LEU C C 175.76 0.1 1 272 89 26 LEU CA C 53.40 0.1 1 273 89 26 LEU CB C 45.74 0.1 1 274 89 26 LEU CG C 25.62 0.1 1 275 89 26 LEU CD1 C 23.86 0.1 2 276 89 26 LEU CD2 C 23.45 0.1 2 277 89 26 LEU N N 120.35 0.2 1 278 90 27 LYS H H 8.78 0.01 1 279 90 27 LYS HA H 4.67 0.01 1 280 90 27 LYS HB2 H 1.83 0.01 1 281 90 27 LYS HB3 H 1.83 0.01 1 282 90 27 LYS HG2 H 1.39 0.01 1 283 90 27 LYS HG3 H 1.39 0.01 1 284 90 27 LYS HE2 H 2.92 0.01 1 285 90 27 LYS HE3 H 2.92 0.01 1 286 90 27 LYS C C 174.95 0.1 1 287 90 27 LYS CA C 54.80 0.1 1 288 90 27 LYS CB C 35.29 0.1 1 289 90 27 LYS CG C 23.95 0.1 1 290 90 27 LYS CD C 28.14 0.1 1 291 90 27 LYS CE C 41.99 0.1 1 292 90 27 LYS N N 121.62 0.2 1 293 91 28 VAL H H 8.64 0.01 1 294 91 28 VAL HA H 4.96 0.01 1 295 91 28 VAL HB H 1.94 0.01 1 296 91 28 VAL HG1 H 0.93 0.01 2 297 91 28 VAL HG2 H 0.89 0.01 2 298 91 28 VAL C C 175.50 0.1 1 299 91 28 VAL CA C 61.23 0.1 1 300 91 28 VAL CB C 33.09 0.1 1 301 91 28 VAL CG1 C 21.20 0.1 2 302 91 28 VAL CG2 C 20.29 0.1 2 303 91 28 VAL N N 125.23 0.2 1 304 92 29 LYS H H 9.39 0.01 1 305 92 29 LYS HA H 4.76 0.01 1 306 92 29 LYS HB2 H 1.83 0.01 1 307 92 29 LYS HB3 H 1.83 0.01 1 308 92 29 LYS HG2 H 1.35 0.01 1 309 92 29 LYS HG3 H 1.35 0.01 1 310 92 29 LYS HD2 H 1.69 0.01 1 311 92 29 LYS HD3 H 1.69 0.01 1 312 92 29 LYS HE2 H 2.90 0.01 1 313 92 29 LYS HE3 H 2.90 0.01 1 314 92 29 LYS C C 174.03 0.1 1 315 92 29 LYS CA C 54.99 0.1 1 316 92 29 LYS CB C 35.69 0.1 1 317 92 29 LYS CG C 23.99 0.1 1 318 92 29 LYS CD C 28.75 0.1 1 319 92 29 LYS CE C 41.81 0.1 1 320 92 29 LYS N N 128.14 0.2 1 321 93 30 VAL H H 8.75 0.01 1 322 93 30 VAL HA H 4.47 0.01 1 323 93 30 VAL HB H 2.06 0.01 1 324 93 30 VAL HG1 H 0.95 0.01 2 325 93 30 VAL HG2 H 0.89 0.01 2 326 93 30 VAL C C 175.43 0.1 1 327 93 30 VAL CA C 62.67 0.1 1 328 93 30 VAL CB C 31.61 0.1 1 329 93 30 VAL CG1 C 20.77 0.1 1 330 93 30 VAL CG2 C 20.77 0.1 1 331 93 30 VAL N N 125.18 0.2 1 332 94 31 LEU H H 8.86 0.01 1 333 94 31 LEU HA H 4.71 0.01 1 334 94 31 LEU HB2 H 1.71 0.01 1 335 94 31 LEU HB3 H 1.71 0.01 1 336 94 31 LEU HG H 1.46 0.01 1 337 94 31 LEU HD1 H 0.90 0.01 1 338 94 31 LEU HD2 H 0.90 0.01 1 339 94 31 LEU C C 176.47 0.1 1 340 94 31 LEU CA C 53.85 0.1 1 341 94 31 LEU CB C 42.47 0.1 1 342 94 31 LEU CG C 35.67 0.1 1 343 94 31 LEU CD1 C 24.46 0.1 2 344 94 31 LEU CD2 C 23.57 0.1 2 345 94 31 LEU N N 131.02 0.2 1 346 95 32 GLY H H 8.64 0.01 1 347 95 32 GLY HA2 H 3.94 0.01 2 348 95 32 GLY HA3 H 3.63 0.01 2 349 95 32 GLY C C 173.44 0.1 1 350 95 32 GLY CA C 47.11 0.1 1 351 95 32 GLY N N 113.69 0.2 1 352 96 33 ASP H H 8.31 0.01 1 353 96 33 ASP HA H 4.63 0.01 1 354 96 33 ASP HB2 H 3.05 0.01 2 355 96 33 ASP HB3 H 2.56 0.01 2 356 96 33 ASP C C 174.90 0.1 1 357 96 33 ASP CA C 53.25 0.1 1 358 96 33 ASP CB C 40.11 0.1 1 359 96 33 ASP N N 122.13 0.2 1 360 97 34 VAL H H 7.67 0.01 1 361 97 34 VAL HA H 5.23 0.01 1 362 97 34 VAL HB H 2.14 0.01 1 363 97 34 VAL HG1 H 0.98 0.01 1 364 97 34 VAL HG2 H 0.98 0.01 1 365 97 34 VAL C C 174.58 0.1 1 366 97 34 VAL CA C 60.45 0.1 1 367 97 34 VAL CB C 35.87 0.1 1 368 97 34 VAL CG1 C 21.24 0.1 2 369 97 34 VAL CG2 C 20.48 0.1 2 370 97 34 VAL N N 117.30 0.2 1 371 98 35 ILE H H 9.06 0.01 1 372 98 35 ILE HA H 4.80 0.01 1 373 98 35 ILE HB H 1.72 0.01 1 374 98 35 ILE HG12 H 1.47 0.01 1 375 98 35 ILE HG13 H 1.47 0.01 1 376 98 35 ILE HG2 H 0.97 0.01 1 377 98 35 ILE HD1 H 0.91 0.01 1 378 98 35 ILE C C 175.03 0.1 1 379 98 35 ILE CA C 59.73 0.1 1 380 98 35 ILE CB C 40.53 0.1 1 381 98 35 ILE CG1 C 26.91 0.1 1 382 98 35 ILE CG2 C 17.50 0.1 1 383 98 35 ILE CD1 C 15.30 0.1 1 384 98 35 ILE N N 122.88 0.2 1 385 99 36 GLU H H 9.57 0.01 1 386 99 36 GLU HA H 5.33 0.01 1 387 99 36 GLU HB2 H 2.06 0.01 1 388 99 36 GLU HB3 H 2.06 0.01 1 389 99 36 GLU HG2 H 2.28 0.01 1 390 99 36 GLU HG3 H 2.28 0.01 1 391 99 36 GLU C C 175.38 0.1 1 392 99 36 GLU CA C 54.75 0.1 1 393 99 36 GLU CB C 32.88 0.1 1 394 99 36 GLU CG C 36.85 0.1 1 395 99 36 GLU N N 126.66 0.2 1 396 100 37 VAL H H 9.42 0.01 1 397 100 37 VAL HA H 4.83 0.01 1 398 100 37 VAL HB H 1.96 0.01 1 399 100 37 VAL HG1 H 0.96 0.01 2 400 100 37 VAL HG2 H 0.84 0.01 2 401 100 37 VAL C C 173.53 0.1 1 402 100 37 VAL CA C 61.38 0.1 1 403 100 37 VAL CB C 34.10 0.1 1 404 100 37 VAL CG1 C 21.05 0.1 2 405 100 37 VAL CG2 C 20.01 0.1 2 406 100 37 VAL N N 123.66 0.2 1 407 101 38 HIS H H 9.01 0.01 1 408 101 38 HIS HA H 5.05 0.01 1 409 101 38 HIS HB2 H 2.95 0.01 2 410 101 38 HIS HB3 H 2.72 0.01 2 411 101 38 HIS HD2 H 6.52 0.01 1 412 101 38 HIS HE1 H 7.68 0.01 1 413 101 38 HIS C C 174.01 0.1 1 414 101 38 HIS CA C 53.30 0.1 1 415 101 38 HIS CB C 34.45 0.1 1 416 101 38 HIS CD2 C 117.80 0.1 1 417 101 38 HIS N N 127.43 0.2 1 418 101 38 HIS ND1 N 231.60 0.2 1 419 101 38 HIS NE2 N 173.10 0.2 1 420 102 39 GLY H H 7.10 0.01 1 421 102 39 GLY HA2 H 4.81 0.01 2 422 102 39 GLY HA3 H 1.95 0.01 2 423 102 39 GLY C C 171.05 0.1 1 424 102 39 GLY CA C 43.61 0.1 1 425 102 39 GLY N N 112.89 0.2 1 426 103 40 LYS H H 8.06 0.01 1 427 103 40 LYS HA H 5.16 0.01 1 428 103 40 LYS HB2 H 1.75 0.01 1 429 103 40 LYS HB3 H 1.75 0.01 1 430 103 40 LYS HG2 H 1.31 0.01 1 431 103 40 LYS HG3 H 1.31 0.01 1 432 103 40 LYS HD2 H 1.62 0.01 1 433 103 40 LYS HD3 H 1.62 0.01 1 434 103 40 LYS HE2 H 2.91 0.01 1 435 103 40 LYS HE3 H 2.91 0.01 1 436 103 40 LYS C C 174.65 0.1 1 437 103 40 LYS CA C 56.24 0.1 1 438 103 40 LYS CB C 35.11 0.1 1 439 103 40 LYS N N 123.26 0.2 1 440 104 41 HIS H H 9.32 0.01 1 441 104 41 HIS HA H 5.41 0.01 1 442 104 41 HIS HB2 H 3.45 0.01 2 443 104 41 HIS HB3 H 3.29 0.01 2 444 104 41 HIS HD2 H 5.86 0.01 1 445 104 41 HIS HE1 H 7.73 0.01 1 446 104 41 HIS C C 175.24 0.1 1 447 104 41 HIS CA C 54.66 0.1 1 448 104 41 HIS CB C 32.47 0.1 1 449 104 41 HIS CD2 C 130.40 0.1 1 450 104 41 HIS N N 123.49 0.2 1 451 104 41 HIS ND1 N 168.80 0.2 1 452 104 41 HIS NE2 N 249.70 0.2 1 453 105 42 GLU H H 9.11 0.01 1 454 105 42 GLU HA H 4.40 0.01 1 455 105 42 GLU HB2 H 2.01 0.01 1 456 105 42 GLU HB3 H 2.01 0.01 1 457 105 42 GLU HG2 H 2.43 0.01 2 458 105 42 GLU HG3 H 2.34 0.01 2 459 105 42 GLU C C 176.37 0.1 1 460 105 42 GLU CA C 54.98 0.1 1 461 105 42 GLU CB C 29.66 0.1 1 462 105 42 GLU CG C 36.22 0.1 1 463 105 42 GLU N N 122.91 0.2 1 464 106 43 GLU H H 8.89 0.01 1 465 106 43 GLU HA H 4.72 0.01 1 466 106 43 GLU HB2 H 2.10 0.01 1 467 106 43 GLU HB3 H 2.10 0.01 1 468 106 43 GLU HG2 H 2.61 0.01 1 469 106 43 GLU HG3 H 2.61 0.01 1 470 106 43 GLU C C 175.92 0.1 1 471 106 43 GLU CA C 58.38 0.1 1 472 106 43 GLU CB C 30.15 0.1 1 473 106 43 GLU CG C 37.61 0.1 1 474 106 43 GLU N N 121.62 0.2 1 475 107 44 ARG H H 8.97 0.01 1 476 107 44 ARG HA H 4.93 0.01 1 477 107 44 ARG HB2 H 2.05 0.01 2 478 107 44 ARG HB3 H 1.83 0.01 2 479 107 44 ARG HG2 H 1.75 0.01 2 480 107 44 ARG HG3 H 1.51 0.01 2 481 107 44 ARG HD2 H 3.18 0.01 2 482 107 44 ARG HD3 H 2.91 0.01 2 483 107 44 ARG C C 174.50 0.1 1 484 107 44 ARG CA C 54.32 0.1 1 485 107 44 ARG CB C 32.73 0.1 1 486 107 44 ARG CD C 43.43 0.1 1 487 107 44 ARG N N 125.15 0.2 1 488 108 45 GLN H H 8.79 0.01 1 489 108 45 GLN HA H 4.66 0.01 1 490 108 45 GLN HB2 H 2.00 0.01 2 491 108 45 GLN HB3 H 1.98 0.01 2 492 108 45 GLN HG2 H 2.23 0.01 1 493 108 45 GLN HG3 H 2.23 0.01 1 494 108 45 GLN HE21 H 7.64 0.01 1 495 108 45 GLN HE22 H 6.92 0.01 1 496 108 45 GLN C C 176.13 0.1 1 497 108 45 GLN CA C 55.00 0.1 1 498 108 45 GLN CB C 29.15 0.1 1 499 108 45 GLN CG C 33.66 0.1 1 500 108 45 GLN N N 122.35 0.2 1 501 108 45 GLN NE2 N 113.25 0.2 1 502 109 46 ASP H H 8.98 0.01 1 503 109 46 ASP HA H 4.52 0.01 1 504 109 46 ASP HB2 H 2.54 0.01 2 505 109 46 ASP HB3 H 2.51 0.01 2 506 109 46 ASP C C 176.29 0.1 1 507 109 46 ASP CA C 52.23 0.1 1 508 109 46 ASP CB C 41.42 0.1 1 509 109 46 ASP N N 128.19 0.2 1 510 110 47 GLU H H 9.04 0.01 1 511 110 47 GLU HA H 4.83 0.01 1 512 110 47 GLU HB2 H 2.60 0.01 1 513 110 47 GLU HB3 H 2.60 0.01 1 514 110 47 GLU HG2 H 2.83 0.01 1 515 110 47 GLU HG3 H 2.83 0.01 1 516 110 47 GLU C C 176.72 0.1 1 517 110 47 GLU CA C 58.44 0.1 1 518 110 47 GLU CB C 28.13 0.1 1 519 110 47 GLU N N 116.22 0.2 1 520 111 48 HIS H H 7.85 0.01 1 521 111 48 HIS HA H 4.96 0.01 1 522 111 48 HIS HB2 H 3.39 0.01 2 523 111 48 HIS HB3 H 2.91 0.01 2 524 111 48 HIS HD2 H 6.98 0.01 1 525 111 48 HIS HE1 H 7.77 0.01 1 526 111 48 HIS C C 175.66 0.1 1 527 111 48 HIS CA C 55.92 0.1 1 528 111 48 HIS CB C 32.46 0.1 1 529 111 48 HIS CD2 C 118.80 0.1 1 530 111 48 HIS CE1 C 138.96 0.1 1 531 111 48 HIS N N 115.83 0.2 1 532 111 48 HIS ND1 N 235.40 0.2 1 533 111 48 HIS NE2 N 174.97 0.2 1 534 112 49 GLY H H 7.50 0.01 1 535 112 49 GLY HA2 H 4.77 0.01 2 536 112 49 GLY HA3 H 3.65 0.01 2 537 112 49 GLY C C 170.78 0.1 1 538 112 49 GLY CA C 45.97 0.1 1 539 112 49 GLY N N 107.87 0.2 1 540 113 50 PHE H H 8.71 0.01 1 541 113 50 PHE HA H 5.53 0.01 1 542 113 50 PHE HB2 H 2.91 0.01 2 543 113 50 PHE HB3 H 2.68 0.01 2 544 113 50 PHE HD1 H 7.01 0.01 1 545 113 50 PHE HD2 H 7.01 0.01 1 546 113 50 PHE HE1 H 7.34 0.01 1 547 113 50 PHE HE2 H 7.34 0.01 1 548 113 50 PHE C C 175.42 0.1 1 549 113 50 PHE CA C 56.66 0.1 1 550 113 50 PHE CB C 42.81 0.1 1 551 113 50 PHE CD1 C 132.03 0.1 1 552 113 50 PHE CD2 C 132.03 0.1 1 553 113 50 PHE CE1 C 131.12 0.1 1 554 113 50 PHE CE2 C 131.12 0.1 1 555 113 50 PHE N N 122.11 0.2 1 556 114 51 ILE H H 9.52 0.01 1 557 114 51 ILE HA H 5.79 0.01 1 558 114 51 ILE HB H 2.10 0.01 1 559 114 51 ILE HG12 H 1.39 0.01 2 560 114 51 ILE HG13 H 1.70 0.01 2 561 114 51 ILE HG2 H 0.90 0.01 1 562 114 51 ILE HD1 H 1.00 0.01 1 563 114 51 ILE C C 172.89 0.1 1 564 114 51 ILE CA C 57.49 0.1 1 565 114 51 ILE CB C 41.63 0.1 1 566 114 51 ILE CG2 C 14.30 0.1 1 567 114 51 ILE CD1 C 15.20 0.1 1 568 114 51 ILE N N 120.97 0.2 1 569 115 52 SER H H 8.93 0.01 1 570 115 52 SER HA H 4.45 0.01 1 571 115 52 SER HB2 H 4.19 0.01 2 572 115 52 SER HB3 H 3.60 0.01 2 573 115 52 SER C C 172.53 0.1 1 574 115 52 SER CA C 57.49 0.1 1 575 115 52 SER CB C 66.11 0.1 1 576 115 52 SER N N 122.24 0.2 1 577 116 53 ARG H H 6.14 0.01 1 578 116 53 ARG HA H 5.24 0.01 1 579 116 53 ARG HB2 H 1.94 0.01 1 580 116 53 ARG HB3 H 1.94 0.01 1 581 116 53 ARG HG2 H 1.46 0.01 1 582 116 53 ARG HG3 H 1.46 0.01 1 583 116 53 ARG HD2 H 3.28 0.01 1 584 116 53 ARG HD3 H 3.28 0.01 1 585 116 53 ARG C C 175.00 0.1 1 586 116 53 ARG CA C 55.71 0.1 1 587 116 53 ARG CB C 36.87 0.1 1 588 116 53 ARG N N 115.96 0.2 1 589 117 54 GLU H H 9.05 0.01 1 590 117 54 GLU HA H 5.40 0.01 1 591 117 54 GLU HB2 H 2.11 0.01 2 592 117 54 GLU HB3 H 2.02 0.01 2 593 117 54 GLU HG2 H 2.20 0.01 1 594 117 54 GLU HG3 H 2.20 0.01 1 595 117 54 GLU C C 174.55 0.1 1 596 117 54 GLU CA C 54.71 0.1 1 597 117 54 GLU CB C 32.84 0.1 1 598 117 54 GLU N N 119.95 0.2 1 599 118 55 PHE H H 9.26 0.01 1 600 118 55 PHE HA H 5.52 0.01 1 601 118 55 PHE HB2 H 3.26 0.01 1 602 118 55 PHE HB3 H 3.26 0.01 1 603 118 55 PHE HD1 H 7.10 0.01 1 604 118 55 PHE HD2 H 7.10 0.01 1 605 118 55 PHE HE1 H 6.58 0.01 1 606 118 55 PHE HE2 H 6.58 0.01 1 607 118 55 PHE HZ H 7.38 0.01 1 608 118 55 PHE C C 172.40 0.1 1 609 118 55 PHE CA C 56.92 0.1 1 610 118 55 PHE CB C 42.17 0.1 1 611 118 55 PHE CE1 C 130.30 0.1 1 612 118 55 PHE CE2 C 130.30 0.1 1 613 118 55 PHE N N 122.69 0.2 1 614 119 56 HIS H H 8.40 0.01 1 615 119 56 HIS HA H 5.12 0.01 1 616 119 56 HIS HB2 H 3.08 0.01 2 617 119 56 HIS HB3 H 2.99 0.01 2 618 119 56 HIS HD2 H 6.85 0.01 1 619 119 56 HIS HE1 H 7.72 0.01 1 620 119 56 HIS C C 173.73 0.1 1 621 119 56 HIS CA C 55.28 0.1 1 622 119 56 HIS CB C 32.20 0.1 1 623 119 56 HIS CD2 C 117.50 0.1 1 624 119 56 HIS N N 118.87 0.2 1 625 119 56 HIS ND1 N 210.00 0.2 1 626 119 56 HIS NE2 N 180.20 0.2 1 627 120 57 ARG H H 9.63 0.01 1 628 120 57 ARG HA H 5.48 0.01 1 629 120 57 ARG HB2 H 1.73 0.01 1 630 120 57 ARG HB3 H 1.73 0.01 1 631 120 57 ARG HG2 H 1.55 0.01 1 632 120 57 ARG HG3 H 1.55 0.01 1 633 120 57 ARG HD2 H 3.39 0.01 1 634 120 57 ARG HD3 H 3.39 0.01 1 635 120 57 ARG CA C 53.20 0.1 1 636 120 57 ARG CB C 32.82 0.1 1 637 120 57 ARG CG C 26.68 0.1 1 638 120 57 ARG CD C 43.17 0.1 1 639 120 57 ARG N N 128.51 0.2 1 640 121 58 LYS H H 8.95 0.01 1 641 121 58 LYS HA H 5.58 0.01 1 642 121 58 LYS HB2 H 1.64 0.01 1 643 121 58 LYS HB3 H 1.64 0.01 1 644 121 58 LYS HG2 H 1.39 0.01 1 645 121 58 LYS HG3 H 1.39 0.01 1 646 121 58 LYS HE2 H 3.00 0.01 1 647 121 58 LYS HE3 H 3.00 0.01 1 648 121 58 LYS C C 175.80 0.1 1 649 121 58 LYS CA C 54.90 0.1 1 650 121 58 LYS CB C 29.20 0.1 1 651 121 58 LYS N N 123.65 0.2 1 652 122 59 TYR H H 9.43 0.01 1 653 122 59 TYR HA H 5.13 0.01 1 654 122 59 TYR HB2 H 3.20 0.01 2 655 122 59 TYR HB3 H 2.75 0.01 2 656 122 59 TYR HD1 H 7.03 0.01 1 657 122 59 TYR HD2 H 7.03 0.01 1 658 122 59 TYR HE1 H 6.54 0.01 1 659 122 59 TYR HE2 H 6.54 0.01 1 660 122 59 TYR C C 175.31 0.1 1 661 122 59 TYR CA C 56.80 0.1 1 662 122 59 TYR CB C 41.48 0.1 1 663 122 59 TYR CD1 C 130.50 0.1 1 664 122 59 TYR CD2 C 130.50 0.1 1 665 122 59 TYR CE1 C 117.02 0.1 1 666 122 59 TYR CE2 C 117.02 0.1 1 667 122 59 TYR N N 121.60 0.2 1 668 123 60 ARG H H 8.89 0.01 1 669 123 60 ARG HA H 4.79 0.01 1 670 123 60 ARG HB2 H 1.89 0.01 2 671 123 60 ARG HB3 H 1.72 0.01 2 672 123 60 ARG HG2 H 1.63 0.01 1 673 123 60 ARG HG3 H 1.63 0.01 1 674 123 60 ARG HD2 H 3.21 0.01 1 675 123 60 ARG HD3 H 3.21 0.01 1 676 123 60 ARG C C 175.81 0.1 1 677 123 60 ARG CA C 55.81 0.1 1 678 123 60 ARG CB C 29.78 0.1 1 679 123 60 ARG CG C 26.75 0.1 1 680 123 60 ARG CD C 42.99 0.1 1 681 123 60 ARG N N 123.09 0.2 1 682 124 61 ILE H H 8.43 0.01 1 683 124 61 ILE HA H 3.74 0.01 1 684 124 61 ILE HB H 1.80 0.01 1 685 124 61 ILE HG12 H 1.56 0.01 1 686 124 61 ILE HG13 H 1.56 0.01 1 687 124 61 ILE HG2 H 0.70 0.01 1 688 124 61 ILE HD1 H 0.54 0.01 1 689 124 61 ILE CA C 59.66 0.1 1 690 124 61 ILE CB C 38.23 0.1 1 691 124 61 ILE CD1 C 14.00 0.1 1 692 124 61 ILE N N 126.42 0.2 1 693 125 62 PRO HA H 4.30 0.01 1 694 125 62 PRO HB2 H 2.29 0.01 1 695 125 62 PRO HB3 H 2.29 0.01 1 696 125 62 PRO HG2 H 2.03 0.01 2 697 125 62 PRO HG3 H 1.93 0.01 2 698 125 62 PRO HD2 H 3.39 0.01 2 699 125 62 PRO HD3 H 2.45 0.01 2 700 125 62 PRO C C 176.49 0.1 1 701 125 62 PRO CA C 62.61 0.1 1 702 125 62 PRO CB C 31.97 0.1 1 703 125 62 PRO CG C 26.98 0.1 1 704 125 62 PRO CD C 50.00 0.1 1 705 126 63 ALA H H 8.45 0.01 1 706 126 63 ALA HA H 4.11 0.01 1 707 126 63 ALA HB H 1.40 0.01 1 708 126 63 ALA C C 177.71 0.1 1 709 126 63 ALA CA C 54.38 0.1 1 710 126 63 ALA CB C 18.32 0.1 1 711 126 63 ALA N N 121.43 0.2 1 712 127 64 ASP H H 8.16 0.01 1 713 127 64 ASP HA H 4.51 0.01 1 714 127 64 ASP HB2 H 3.12 0.01 2 715 127 64 ASP HB3 H 2.46 0.01 2 716 127 64 ASP C C 173.80 0.1 1 717 127 64 ASP CA C 52.81 0.1 1 718 127 64 ASP CB C 38.82 0.1 1 719 127 64 ASP N N 113.06 0.2 1 720 128 65 VAL H H 7.46 0.01 1 721 128 65 VAL HA H 4.12 0.01 1 722 128 65 VAL HB H 2.09 0.01 1 723 128 65 VAL HG1 H 0.94 0.01 2 724 128 65 VAL HG2 H 0.56 0.01 2 725 128 65 VAL C C 174.32 0.1 1 726 128 65 VAL CA C 61.20 0.1 1 727 128 65 VAL CB C 32.75 0.1 1 728 128 65 VAL CG1 C 21.35 0.1 2 729 128 65 VAL CG2 C 20.55 0.1 2 730 128 65 VAL N N 119.97 0.2 1 731 129 66 ASP H H 8.78 0.01 1 732 129 66 ASP HA H 4.83 0.01 1 733 129 66 ASP HB2 H 2.88 0.01 2 734 129 66 ASP HB3 H 2.49 0.01 2 735 129 66 ASP CA C 51.10 0.1 1 736 129 66 ASP CB C 41.40 0.1 1 737 129 66 ASP N N 127.56 0.2 1 738 130 67 PRO HA H 4.18 0.01 1 739 130 67 PRO HB2 H 2.39 0.01 1 740 130 67 PRO HB3 H 2.39 0.01 1 741 130 67 PRO HG2 H 2.10 0.01 1 742 130 67 PRO HG3 H 2.10 0.01 1 743 130 67 PRO HD2 H 3.68 0.01 1 744 130 67 PRO HD3 H 3.68 0.01 1 745 130 67 PRO C C 177.80 0.1 1 746 130 67 PRO CA C 64.57 0.1 1 747 130 67 PRO CB C 32.66 0.1 1 748 130 67 PRO CG C 27.17 0.1 1 749 131 68 LEU H H 8.35 0.01 1 750 131 68 LEU HA H 4.25 0.01 1 751 131 68 LEU HB2 H 1.63 0.01 1 752 131 68 LEU HB3 H 1.63 0.01 1 753 131 68 LEU HG H 1.37 0.01 1 754 131 68 LEU HD1 H 0.98 0.01 2 755 131 68 LEU HD2 H 0.86 0.01 2 756 131 68 LEU C C 178.82 0.1 1 757 131 68 LEU CA C 56.29 0.1 1 758 131 68 LEU CB C 40.29 0.1 1 759 131 68 LEU CG C 24.46 0.1 1 760 131 68 LEU CD1 C 21.98 0.1 1 761 131 68 LEU CD2 C 21.98 0.1 1 762 131 68 LEU N N 115.01 0.2 1 763 132 69 THR H H 8.02 0.01 1 764 132 69 THR HA H 4.48 0.01 1 765 132 69 THR HB H 4.54 0.01 1 766 132 69 THR HG1 H 5.90 0.01 1 767 132 69 THR HG2 H 1.15 0.01 1 768 132 69 THR C C 173.77 0.1 1 769 132 69 THR CA C 60.57 0.1 1 770 132 69 THR CB C 69.42 0.1 1 771 132 69 THR CG2 C 21.82 0.1 1 772 132 69 THR N N 107.06 0.2 1 773 133 70 ILE H H 6.92 0.01 1 774 133 70 ILE HA H 4.78 0.01 1 775 133 70 ILE HB H 2.14 0.01 1 776 133 70 ILE HG12 H 1.22 0.01 1 777 133 70 ILE HG13 H 1.22 0.01 1 778 133 70 ILE HG2 H 0.91 0.01 1 779 133 70 ILE HD1 H 0.78 0.01 1 780 133 70 ILE C C 176.74 0.1 1 781 133 70 ILE CA C 59.95 0.1 1 782 133 70 ILE CB C 36.93 0.1 1 783 133 70 ILE CG1 C 27.40 0.1 1 784 133 70 ILE CG2 C 17.76 0.1 1 785 133 70 ILE CD1 C 13.10 0.1 1 786 133 70 ILE N N 122.06 0.2 1 787 134 71 THR H H 9.18 0.01 1 788 134 71 THR HA H 4.76 0.01 1 789 134 71 THR HB H 4.28 0.01 1 790 134 71 THR HG2 H 1.19 0.01 1 791 134 71 THR C C 172.29 0.1 1 792 134 71 THR CA C 60.28 0.1 1 793 134 71 THR CB C 72.19 0.1 1 794 134 71 THR CG2 C 21.14 0.1 1 795 134 71 THR N N 120.16 0.2 1 796 135 72 SER H H 8.41 0.01 1 797 135 72 SER HA H 5.62 0.01 1 798 135 72 SER HB2 H 3.72 0.01 2 799 135 72 SER HB3 H 3.64 0.01 2 800 135 72 SER C C 173.69 0.1 1 801 135 72 SER CA C 57.02 0.1 1 802 135 72 SER CB C 67.06 0.1 1 803 135 72 SER N N 113.28 0.2 1 804 136 73 SER H H 8.85 0.01 1 805 136 73 SER HA H 4.67 0.01 1 806 136 73 SER HB2 H 3.30 0.01 2 807 136 73 SER HB3 H 3.02 0.01 2 808 136 73 SER C C 171.51 0.1 1 809 136 73 SER CA C 57.78 0.1 1 810 136 73 SER CB C 65.29 0.1 1 811 136 73 SER N N 114.66 0.2 1 812 137 74 LEU H H 8.61 0.01 1 813 137 74 LEU HA H 5.20 0.01 1 814 137 74 LEU HB2 H 1.80 0.01 1 815 137 74 LEU HB3 H 1.80 0.01 1 816 137 74 LEU HG H 1.60 0.01 1 817 137 74 LEU HD1 H 0.79 0.01 1 818 137 74 LEU HD2 H 0.79 0.01 1 819 137 74 LEU C C 176.57 0.1 1 820 137 74 LEU CA C 53.21 0.1 1 821 137 74 LEU CB C 43.86 0.1 1 822 137 74 LEU CG C 25.30 0.1 1 823 137 74 LEU CD1 C 23.77 0.1 2 824 137 74 LEU CD2 C 23.15 0.1 2 825 137 74 LEU N N 126.37 0.2 1 826 138 75 SER H H 8.91 0.01 1 827 138 75 SER HA H 4.72 0.01 1 828 138 75 SER HB2 H 3.83 0.01 1 829 138 75 SER HB3 H 3.83 0.01 1 830 138 75 SER C C 173.77 0.1 1 831 138 75 SER CA C 57.24 0.1 1 832 138 75 SER CB C 63.93 0.1 1 833 138 75 SER N N 122.88 0.2 1 834 139 76 SER HA H 4.83 0.01 1 835 139 76 SER HB2 H 4.08 0.01 2 836 139 76 SER HB3 H 3.98 0.01 2 837 139 76 SER C C 174.62 0.1 1 838 139 76 SER CA C 62.60 0.1 1 839 139 76 SER CB C 63.10 0.1 1 840 140 77 ASP H H 8.05 0.01 1 841 140 77 ASP HA H 4.79 0.01 1 842 140 77 ASP HB2 H 2.65 0.01 1 843 140 77 ASP HB3 H 2.65 0.01 1 844 140 77 ASP C C 176.03 0.1 1 845 140 77 ASP CA C 53.13 0.1 1 846 140 77 ASP CB C 40.45 0.1 1 847 140 77 ASP N N 117.57 0.2 1 848 141 78 GLY H H 7.86 0.01 1 849 141 78 GLY HA2 H 4.00 0.01 2 850 141 78 GLY HA3 H 3.60 0.01 2 851 141 78 GLY C C 172.02 0.1 1 852 141 78 GLY CA C 47.11 0.1 1 853 141 78 GLY N N 107.87 0.2 1 854 142 79 VAL H H 7.56 0.01 1 855 142 79 VAL HA H 4.51 0.01 1 856 142 79 VAL HB H 1.91 0.01 1 857 142 79 VAL HG1 H 0.70 0.01 1 858 142 79 VAL HG2 H 0.70 0.01 1 859 142 79 VAL C C 176.02 0.1 1 860 142 79 VAL CA C 61.65 0.1 1 861 142 79 VAL CB C 32.44 0.1 1 862 142 79 VAL CG1 C 20.97 0.1 2 863 142 79 VAL CG2 C 20.40 0.1 2 864 142 79 VAL N N 118.04 0.2 1 865 143 80 LEU H H 9.46 0.01 1 866 143 80 LEU HA H 5.11 0.01 1 867 143 80 LEU HB2 H 2.01 0.01 2 868 143 80 LEU HB3 H 1.44 0.01 2 869 143 80 LEU HG H 1.35 0.01 1 870 143 80 LEU HD1 H 0.89 0.01 2 871 143 80 LEU HD2 H 0.80 0.01 2 872 143 80 LEU C C 174.99 0.1 1 873 143 80 LEU CA C 55.81 0.1 1 874 143 80 LEU CB C 43.82 0.1 1 875 143 80 LEU CG C 26.54 0.1 1 876 143 80 LEU CD1 C 23.53 0.1 2 877 143 80 LEU CD2 C 23.11 0.1 2 878 143 80 LEU N N 134.43 0.2 1 879 144 81 THR H H 9.30 0.01 1 880 144 81 THR HA H 5.26 0.01 1 881 144 81 THR HB H 3.75 0.01 1 882 144 81 THR HG1 H 5.62 0.01 1 883 144 81 THR HG2 H 1.01 0.01 1 884 144 81 THR C C 173.98 0.1 1 885 144 81 THR CA C 61.62 0.1 1 886 144 81 THR CB C 70.68 0.1 1 887 144 81 THR CG2 C 21.26 0.1 1 888 144 81 THR N N 123.82 0.2 1 889 145 82 VAL H H 8.82 0.01 1 890 145 82 VAL HA H 4.76 0.01 1 891 145 82 VAL HB H 1.70 0.01 1 892 145 82 VAL HG1 H 0.82 0.01 2 893 145 82 VAL HG2 H 0.65 0.01 2 894 145 82 VAL C C 173.52 0.1 1 895 145 82 VAL CA C 61.16 0.1 1 896 145 82 VAL CB C 32.45 0.1 1 897 145 82 VAL CG1 C 21.86 0.1 2 898 145 82 VAL CG2 C 20.39 0.1 2 899 145 82 VAL N N 127.57 0.2 1 900 146 83 ASP H H 9.04 0.01 1 901 146 83 ASP HA H 5.40 0.01 1 902 146 83 ASP HB2 H 2.56 0.01 2 903 146 83 ASP HB3 H 2.37 0.01 2 904 146 83 ASP C C 174.79 0.1 1 905 146 83 ASP CA C 53.00 0.1 1 906 146 83 ASP CB C 46.03 0.1 1 907 146 83 ASP N N 122.24 0.2 1 908 147 84 GLY H H 8.56 0.01 1 909 147 84 GLY HA2 H 4.60 0.01 2 910 147 84 GLY HA3 H 3.65 0.01 2 911 147 84 GLY CA C 45.41 0.1 1 912 147 84 GLY N N 106.47 0.2 1 913 148 85 PRO HA H 4.37 0.01 1 914 148 85 PRO HB2 H 2.30 0.01 1 915 148 85 PRO HB3 H 2.30 0.01 1 916 148 85 PRO HG2 H 1.87 0.01 1 917 148 85 PRO HG3 H 1.87 0.01 1 918 148 85 PRO HD2 H 3.83 0.01 1 919 148 85 PRO HD3 H 3.83 0.01 1 920 148 85 PRO C C 176.62 0.1 1 921 148 85 PRO CA C 62.07 0.1 1 922 148 85 PRO CB C 31.95 0.1 1 923 148 85 PRO CG C 25.47 0.1 1 924 149 86 ARG H H 8.09 0.01 1 925 149 86 ARG HA H 4.12 0.01 1 926 149 86 ARG HB2 H 1.79 0.01 1 927 149 86 ARG HB3 H 1.79 0.01 1 928 149 86 ARG HG2 H 1.57 0.01 1 929 149 86 ARG HG3 H 1.57 0.01 1 930 149 86 ARG HD2 H 3.18 0.01 1 931 149 86 ARG HD3 H 3.18 0.01 1 932 149 86 ARG C C 176.84 0.1 1 933 149 86 ARG CA C 54.54 0.1 1 934 149 86 ARG CB C 30.89 0.1 1 935 149 86 ARG CG C 27.23 0.1 1 936 149 86 ARG CD C 43.45 0.1 1 937 149 86 ARG N N 119.79 0.2 1 938 150 87 LYS H H 8.89 0.01 1 939 150 87 LYS HA H 4.28 0.01 1 940 150 87 LYS HB2 H 1.84 0.01 1 941 150 87 LYS HB3 H 1.84 0.01 1 942 150 87 LYS HG2 H 1.39 0.01 1 943 150 87 LYS HG3 H 1.39 0.01 1 944 150 87 LYS HD2 H 1.70 0.01 1 945 150 87 LYS HD3 H 1.70 0.01 1 946 150 87 LYS HE2 H 3.10 0.01 1 947 150 87 LYS HE3 H 3.10 0.01 1 948 150 87 LYS C C 176.17 0.1 1 949 150 87 LYS CA C 56.65 0.1 1 950 150 87 LYS CB C 32.81 0.1 1 951 150 87 LYS CG C 24.25 0.1 1 952 150 87 LYS CD C 28.76 0.1 1 953 150 87 LYS CE C 42.06 0.1 1 954 150 87 LYS N N 123.86 0.2 1 955 151 88 GLN H H 8.60 0.01 1 956 151 88 GLN HA H 4.43 0.01 1 957 151 88 GLN HB2 H 1.96 0.01 1 958 151 88 GLN HB3 H 1.96 0.01 1 959 151 88 GLN HG2 H 2.14 0.01 1 960 151 88 GLN HG3 H 2.14 0.01 1 961 151 88 GLN HE21 H 7.44 0.01 1 962 151 88 GLN HE22 H 6.75 0.01 1 963 151 88 GLN C C 175.17 0.1 1 964 151 88 GLN CA C 55.72 0.1 1 965 151 88 GLN CB C 29.37 0.1 1 966 151 88 GLN CG C 33.73 0.1 1 967 151 88 GLN N N 123.11 0.2 1 968 151 88 GLN NE2 N 111.40 0.2 1 969 152 89 VAL H H 7.86 0.01 1 970 152 89 VAL HA H 4.07 0.01 1 971 152 89 VAL HB H 2.11 0.01 1 972 152 89 VAL HG1 H 0.87 0.01 1 973 152 89 VAL HG2 H 0.87 0.01 1 974 152 89 VAL CA C 63.65 0.1 1 975 152 89 VAL CB C 32.71 0.1 1 976 152 89 VAL CG1 C 21.29 0.1 1 977 152 89 VAL CG2 C 21.29 0.1 1 978 152 89 VAL N N 125.73 0.2 1 stop_ save_