data_4463 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequential NMR assignment of the Ras-binding domain of Byr2 ; _BMRB_accession_number 4463 _BMRB_flat_file_name bmr4463.str _Entry_type original _Submission_date 1999-11-22 _Accession_date 1999-11-22 _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 Huber Fritz . . 2 Gronwald Wolfram . . 3 Wohlgemuth Sabine . . 4 Herrmann Christian . . 5 Geyer Matthias . . 6 Wittinghofer Alfred . . 7 Kalbitzer Hans R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 494 "13C chemical shifts" 217 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-12-15 original author . stop_ _Original_release_date 2000-12-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Huber, F., Gronwald, W., Wohlgemuth, S., Herrmann, C., Geyer, M., Wittinghofer, A., and Kalbitzer, H.R., "Letter to the Editor: Sequential NMR Assignment of the RAS-binding Domain of Byr2," J. Biomol. NMR 16, 355-356 (2000). ; _Citation_title ; Letter to the Editor: Sequential NMR Assignment of the RAS-binding Domain of Byr2 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20285167 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Huber Fritz . . 2 Gronwald Wolfram . . 3 Wohlgemuth Sabine . . 4 Herrmann Christian . . 5 Geyer Matthias . . 6 Wittinghofer Alfred . . 7 Kalbitzer Hans R. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 16 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 355 _Page_last 356 _Year 2000 _Details . loop_ _Keyword Byr2 'Ras-binding domain' 'sequential assignment' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_reference_1 _Saveframe_category citation _Citation_full ; Mol Cell Biol 1991 Jul;11(7):3554-63 byr2, a Schizosaccharomyces pombe gene encoding a protein kinase capable of partial suppression of the ras1 mutant phenotype. Wang Y, Xu HP, Riggs M, Rodgers L, Wigler M ; _Citation_title 'byr2, a Schizosaccharomyces pombe gene encoding a protein kinase capable of partial suppression of the ras1 mutant phenotype.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 2046669 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Y. . . 2 Xu 'H. P.' P. . 3 Riggs M. . . 4 Rodgers L. . . 5 Wigler M. . . stop_ _Journal_abbreviation 'Mol. Cell. Biol.' _Journal_name_full 'Molecular and cellular biology' _Journal_volume 11 _Journal_issue 7 _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 3554 _Page_last 3563 _Year 1991 _Details ; Schizosaccharomyces pombe contains a single gene, ras1, which is a homolog of the mammalian RAS genes. ras1 is required for conjugation, sporulation, and normal cell shape. ras1 has been previously identified as ste5. We report here a gene we call byr2 that can encode a predicted protein kinase and can partially suppress defects in ras1 mutants. ras1 mutant strains expressing high levels of byr2 can sporulate competently but are still defective in conjugation and abnormally round. byr2 mutants are viable and have normal shape but are absolutely defective in conjugation and sporulation. byr2 is probably identical to ste8. In many respects, byr2 resembles the byr1 gene, another suppressor of the ras1 mutation, which has been identified previously as ste1. Our data indicate that if ras1, byr2, and byr1 act along the same pathway, then the site of action for byr2 is between the sites for ras1 and byr1. ; save_ save_reference_2 _Saveframe_category citation _Citation_full 'Bruker, Karlsruhe, Germany' _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_ save_reference_3 _Saveframe_category citation _Citation_full ; Neidig, K.-P., Geyer, M., Gorler, A., Antz, C., Saffrich, R., Beneicke, W. and Kalbitzer, H. R. (1995) J. Biomol. NMR, 6, 255-270. ; _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_Byr2_system _Saveframe_category molecular_system _Mol_system_name 'Ras-binding domain of Byr2' _Abbreviation_common Byr2 _Enzyme_commission_number 2.7.1.- loop_ _Mol_system_component_name _Mol_label Byr2 $Byr2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function ; The RAS-binding domain of the protein kinase Byr2 is studied ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Byr2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Byr2 _Abbreviation_common Byr2 _Molecular_mass 13193 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 116 _Mol_residue_sequence ; REFPRPCILRFIACNGQTRA VQSRGDYQKTLAIALKKFSL EDASKFIVCVSQSSRIKLIT EEEFKQICFNSSSPERDRLI IVPKEKPCPSFEDLRRSWEI ELAQPAALSSQSSLSP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -5 ARG 2 -4 GLU 3 -3 PHE 4 -2 PRO 5 -1 ARG 6 0 PRO 7 1 CYS 8 2 ILE 9 3 LEU 10 4 ARG 11 5 PHE 12 6 ILE 13 7 ALA 14 8 CYS 15 9 ASN 16 10 GLY 17 11 GLN 18 12 THR 19 13 ARG 20 14 ALA 21 15 VAL 22 16 GLN 23 17 SER 24 18 ARG 25 19 GLY 26 20 ASP 27 21 TYR 28 22 GLN 29 23 LYS 30 24 THR 31 25 LEU 32 26 ALA 33 27 ILE 34 28 ALA 35 29 LEU 36 30 LYS 37 31 LYS 38 32 PHE 39 33 SER 40 34 LEU 41 35 GLU 42 36 ASP 43 37 ALA 44 38 SER 45 39 LYS 46 40 PHE 47 41 ILE 48 42 VAL 49 43 CYS 50 44 VAL 51 45 SER 52 46 GLN 53 47 SER 54 48 SER 55 49 ARG 56 50 ILE 57 51 LYS 58 52 LEU 59 53 ILE 60 54 THR 61 55 GLU 62 56 GLU 63 57 GLU 64 58 PHE 65 59 LYS 66 60 GLN 67 61 ILE 68 62 CYS 69 63 PHE 70 64 ASN 71 65 SER 72 66 SER 73 67 SER 74 68 PRO 75 69 GLU 76 70 ARG 77 71 ASP 78 72 ARG 79 73 LEU 80 74 ILE 81 75 ILE 82 76 VAL 83 77 PRO 84 78 LYS 85 79 GLU 86 80 LYS 87 81 PRO 88 82 CYS 89 83 PRO 90 84 SER 91 85 PHE 92 86 GLU 93 87 ASP 94 88 LEU 95 89 ARG 96 90 ARG 97 91 SER 98 92 TRP 99 93 GLU 100 94 ILE 101 95 GLU 102 96 LEU 103 97 ALA 104 98 GLN 105 99 PRO 106 100 ALA 107 101 ALA 108 102 LEU 109 103 SER 110 104 SER 111 105 GLN 112 106 SER 113 107 SER 114 108 LEU 115 109 SER 116 110 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-14 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 1I35 "Solution Structure Of The Ras-Binding Domain Of The Protein Kinase Byr2 From Schizosaccharomyces Pombe" 81.90 95 100.00 100.00 3.33e-60 PDB 1K8R "Crystal Structure Of Ras-Bry2rbd Complex" 94.83 110 100.00 100.00 1.61e-70 EMBL CAA48731 "protein kinase [Schizosaccharomyces pombe]" 100.00 659 100.00 100.00 7.05e-72 EMBL CAB10150 "MAP kinase kinase kinase Byr2 [Schizosaccharomyces pombe]" 100.00 659 100.00 100.00 7.05e-72 GB AAA35289 "byr2 [Schizosaccharomyces pombe]" 100.00 659 100.00 100.00 7.05e-72 REF NP_595714 "MAP kinase kinase kinase Byr2 [Schizosaccharomyces pombe 972h-]" 100.00 659 100.00 100.00 7.05e-72 SP P28829 "RecName: Full=Protein kinase byr2; AltName: Full=MAPK kinase kinase; Short=MAPKKK; AltName: Full=Protein kinase ste8" 100.00 659 100.00 100.00 7.05e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Byr2 'fission yeast' 4896 Eukaryota . Schizosaccharomyces pombe stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $Byr2 'recombinant technology' 'E. coli' Escherichia coli 'B121 DE3' plasmid pGEX4T3 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 $Byr2 0.7 mM '[U-13C; U-15N]' 'phosphate buffer' 20 mM . DTE 25 mM . glycine 0.200 M [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Byr2 1.2 mM [U-15N] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Byr2 1.2 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.5 loop_ _Task 'aquisition and processing of spectra' stop_ _Details . _Citation_label $reference_2 save_ save_AURELIA _Saveframe_category software _Name AURELIA _Version 2.5 loop_ _Task 'sequence specific assignment' stop_ _Details . _Citation_label $reference_3 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_CBCANH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_HBHA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label . save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_TOCSY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _Sample_label . save_ save_NOESY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-HSQC _Sample_label . save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_2D_NOESY_and_TOCSY_spectra_measured_in_H2O_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY and TOCSY spectra measured in H2O' _Sample_label . save_ save_and_D2O._11 _Saveframe_category NMR_applied_experiment _Experiment_name 'and D2O.' _Sample_label . save_ save_2D_1H-15N_and_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N and 1H-13C HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY and TOCSY spectra measured in H2O' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'and D2O.' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N and 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_1_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.9 0.1 n/a temperature 298 1 K 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 . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 2 'methyl protons' ppm 0.0 . indirect . . . 0.153506088 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_Byrshift _Saveframe_category assigned_chemical_shifts _Details ; Sequential assignments were obtained for all amino acids with the exception of P83, S84, R90 and P110. In the region P83-E93 signals in all spectra were generally very weak and only rudimentary side chain assignments could be obtained. ; loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_1_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Byr2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 ARG HA H 4.31 0.04 1 2 . 1 ARG HB2 H 1.78 0.04 1 3 . 1 ARG HB3 H 1.78 0.04 1 4 . 1 ARG CA C 56.32 0.2 1 5 . 1 ARG CB C 30.59 0.2 1 6 . 2 GLU N N 121.4 0.5 1 7 . 2 GLU HA H 4.48 0.04 1 8 . 2 GLU HB2 H 2.04 0.04 2 9 . 2 GLU HB3 H 1.89 0.04 2 10 . 2 GLU CA C 56.28 0.2 1 11 . 2 GLU CB C 30.66 0.2 1 12 . 2 GLU HG2 H 2.39 0.04 2 13 . 2 GLU HG3 H 2.2 0.04 2 14 . 2 GLU H H 8.29 0.05 1 15 . 3 PHE N N 121.81 0.5 1 16 . 3 PHE HA H 4.23 0.04 1 17 . 3 PHE HB2 H 1.89 0.04 1 18 . 3 PHE HB3 H 1.89 0.04 1 19 . 3 PHE CA C 55.95 0.2 1 20 . 3 PHE CB C 39.09 0.2 1 21 . 3 PHE H H 8.36 0.05 1 22 . 4 PRO HA H 4.38 0.04 1 23 . 4 PRO HB2 H 2.13 0.04 2 24 . 4 PRO HB3 H 1.87 0.04 2 25 . 4 PRO CA C 63.29 0.2 1 26 . 4 PRO CB C 31.97 0.2 1 27 . 5 ARG N N 121.26 0.5 1 28 . 5 ARG HA H 4.63 0.04 1 29 . 5 ARG HB2 H 1.86 0.04 1 30 . 5 ARG HB3 H 1.86 0.04 1 31 . 5 ARG CA C 53.76 0.2 1 32 . 5 ARG CB C 30.22 0.2 1 33 . 5 ARG HD2 H 3.24 0.04 1 34 . 5 ARG HD3 H 3.24 0.04 1 35 . 5 ARG HG2 H 1.73 0.04 1 36 . 5 ARG HG3 H 1.73 0.04 1 37 . 5 ARG H H 8.24 0.05 1 38 . 6 PRO HA H 4.64 0.04 1 39 . 6 PRO HB2 H 2.15 0.04 2 40 . 6 PRO HB3 H 1.9 0.04 2 41 . 6 PRO CA C 62.74 0.2 1 42 . 6 PRO CB C 32.3 0.2 1 43 . 6 PRO HG2 H 1.8 0.04 1 44 . 6 PRO HG3 H 1.8 0.04 1 45 . 7 CYS N N 119.69 0.5 1 46 . 7 CYS HA H 4.58 0.04 1 47 . 7 CYS HB2 H 3.07 0.04 2 48 . 7 CYS HB3 H 2.85 0.04 2 49 . 7 CYS CA C 56.28 0.2 1 50 . 7 CYS CB C 29.79 0.2 1 51 . 7 CYS H H 8.97 0.05 1 52 . 8 ILE N N 123.25 0.5 1 53 . 8 ILE HA H 4.48 0.04 1 54 . 8 ILE HB H 1.81 0.04 1 55 . 8 ILE CA C 60.12 0.2 1 56 . 8 ILE CB C 37.67 0.2 1 57 . 8 ILE HD1 H 0.66 0.04 1 58 . 8 ILE HG12 H 1.47 0.04 1 59 . 8 ILE HG13 H 1.47 0.04 1 60 . 8 ILE HG2 H 0.79 0.04 1 61 . 8 ILE H H 8.38 0.05 1 62 . 9 LEU N N 128.51 0.5 1 63 . 9 LEU HA H 4.79 0.04 1 64 . 9 LEU CA C 52.45 0.2 1 65 . 9 LEU CB C 45.12 0.2 1 66 . 9 LEU HD1 H 0.95 0.04 1 67 . 9 LEU HD2 H 0.95 0.04 1 68 . 9 LEU H H 8.86 0.05 1 69 . 10 ARG N N 122.03 0.5 1 70 . 10 ARG HA H 5.11 0.04 1 71 . 10 ARG HB2 H 1.74 0.04 1 72 . 10 ARG HB3 H 1.74 0.04 1 73 . 10 ARG CA C 55.41 0.2 1 74 . 10 ARG CB C 31.76 0.2 1 75 . 10 ARG H H 8.74 0.05 1 76 . 11 PHE N N 121.47 0.5 1 77 . 11 PHE HA H 5.68 0.04 1 78 . 11 PHE HB2 H 2.83 0.04 1 79 . 11 PHE HB3 H 2.83 0.04 1 80 . 11 PHE HD1 H 6.79 0.04 1 81 . 11 PHE HD2 H 6.79 0.04 1 82 . 11 PHE HE1 H 7.05 0.04 1 83 . 11 PHE HE2 H 7.05 0.04 1 84 . 11 PHE CA C 55.63 0.2 1 85 . 11 PHE CB C 44.13 0.2 1 86 . 11 PHE H H 8.7 0.05 1 87 . 12 ILE N N 122.63 0.5 1 88 . 12 ILE HA H 5.29 0.04 1 89 . 12 ILE HB H 1.54 0.04 1 90 . 12 ILE CA C 59.35 0.2 1 91 . 12 ILE CB C 41.2 0.2 1 92 . 12 ILE HG2 H 0.98 0.04 1 93 . 12 ILE H H 9.5 0.05 1 94 . 13 ALA N N 124.96 0.5 1 95 . 13 ALA HA H 4.32 0.04 1 96 . 13 ALA HB H 0.23 0.04 1 97 . 13 ALA CA C 50.92 0.2 1 98 . 13 ALA CB C 20.26 0.2 1 99 . 13 ALA H H 8.62 0.05 1 100 . 14 CYS N N 110.39 0.5 1 101 . 14 CYS HA H 3.8 0.04 1 102 . 14 CYS HB2 H 3.13 0.04 2 103 . 14 CYS HB3 H 2.87 0.04 2 104 . 14 CYS CA C 59.79 0.2 1 105 . 14 CYS CB C 25.3 0.2 1 106 . 14 CYS H H 8.71 0.05 1 107 . 15 ASN N N 114.5 0.5 1 108 . 15 ASN HA H 3.97 0.04 1 109 . 15 ASN HB2 H 3.19 0.04 2 110 . 15 ASN HB3 H 2.74 0.04 2 111 . 15 ASN CA C 54.09 0.2 1 112 . 15 ASN CB C 36.14 0.2 1 113 . 15 ASN ND2 N 113.87 0.5 1 114 . 15 ASN HD21 H 7.67 0.04 2 115 . 15 ASN HD22 H 7.06 0.04 2 116 . 15 ASN H H 9.23 0.05 1 117 . 16 GLY N N 107.73 0.5 1 118 . 16 GLY HA2 H 3.93 0.04 2 119 . 16 GLY HA3 H 3.27 0.04 2 120 . 16 GLY CA C 47.02 0.2 1 121 . 16 GLY H H 9.46 0.05 1 122 . 17 GLN N N 120.31 0.5 1 123 . 17 GLN HA H 4.56 0.04 1 124 . 17 GLN HB2 H 2.4 0.04 1 125 . 17 GLN HB3 H 2.4 0.04 1 126 . 17 GLN CA C 56.17 0.2 1 127 . 17 GLN CB C 30.44 0.2 1 128 . 17 GLN NE2 N 118.87 0.5 1 129 . 17 GLN HE21 H 7.82 0.04 2 130 . 17 GLN HE22 H 7.51 0.04 2 131 . 17 GLN H H 8.21 0.05 1 132 . 18 THR N N 107.82 0.5 1 133 . 18 THR HA H 6.28 0.04 1 134 . 18 THR HB H 4.01 0.04 1 135 . 18 THR CA C 59.13 0.2 1 136 . 18 THR CB C 72.27 0.2 1 137 . 18 THR HG2 H 1.15 0.04 1 138 . 18 THR H H 8.54 0.05 1 139 . 19 ARG N N 121.2 0.5 1 140 . 19 ARG HA H 4.54 0.04 1 141 . 19 ARG HB2 H 1.19 0.04 1 142 . 19 ARG HB3 H 1.19 0.04 1 143 . 19 ARG CA C 53.77 0.2 1 144 . 19 ARG CB C 33.95 0.2 1 145 . 19 ARG H H 8.9 0.05 1 146 . 20 ALA N N 125.78 0.5 1 147 . 20 ALA HA H 5.42 0.04 1 148 . 20 ALA HB H 1.27 0.04 1 149 . 20 ALA CA C 50.7 0.2 1 150 . 20 ALA CB C 19.93 0.2 1 151 . 20 ALA H H 8.53 0.05 1 152 . 21 VAL N N 121.88 0.5 1 153 . 21 VAL HA H 4.38 0.04 1 154 . 21 VAL HB H 2.13 0.04 1 155 . 21 VAL CA C 60.77 0.2 1 156 . 21 VAL CB C 36.9 0.2 1 157 . 21 VAL HG1 H 1 0.04 2 158 . 21 VAL HG2 H 0.8 0.04 2 159 . 21 VAL H H 9.32 0.05 1 160 . 22 GLN N N 125.98 0.5 1 161 . 22 GLN HA H 5.03 0.04 1 162 . 22 GLN HB2 H 2.05 0.04 2 163 . 22 GLN HB3 H 2.01 0.04 2 164 . 22 GLN CA C 55.63 0.2 1 165 . 22 GLN CB C 29.57 0.2 1 166 . 22 GLN HG2 H 2.37 0.04 2 167 . 22 GLN HG3 H 2.25 0.04 2 168 . 22 GLN HE21 H 7.87 0.04 2 169 . 22 GLN NE2 N 115 0.5 1 170 . 22 GLN HE22 H 7.57 0.04 2 171 . 22 GLN H H 8.79 0.05 1 172 . 23 SER N N 116.62 0.5 1 173 . 23 SER CA C 57.71 0.2 1 174 . 23 SER CB C 66.36 0.2 1 175 . 23 SER H H 9.01 0.05 1 176 . 24 ARG N N 121.47 0.5 1 177 . 24 ARG HA H 4.74 0.04 1 178 . 24 ARG HB2 H 2.27 0.04 2 179 . 24 ARG HB3 H 1.93 0.04 2 180 . 24 ARG CA C 55.12 0.2 1 181 . 24 ARG CB C 30.48 0.2 1 182 . 24 ARG H H 9.09 0.05 1 183 . 25 GLY N N 106.7 0.5 1 184 . 25 GLY HA2 H 4.31 0.04 2 185 . 25 GLY HA3 H 3.93 0.04 2 186 . 25 GLY CA C 45.78 0.2 1 187 . 25 GLY H H 8.74 0.05 1 188 . 26 ASP N N 119.08 0.5 1 189 . 26 ASP HA H 4.91 0.04 1 190 . 26 ASP CA C 53.33 0.2 1 191 . 26 ASP CB C 41.48 0.2 1 192 . 26 ASP H H 8.32 0.05 1 193 . 27 TYR N N 132 0.5 1 194 . 27 TYR HA H 3.05 0.04 1 195 . 27 TYR HB2 H 2.78 0.04 1 196 . 27 TYR HB3 H 2.78 0.04 1 197 . 27 TYR HD1 H 6.45 0.04 1 198 . 27 TYR HD2 H 6.45 0.04 1 199 . 27 TYR HE1 H 6.62 0.04 1 200 . 27 TYR HE2 H 6.62 0.04 1 201 . 27 TYR CA C 61.54 0.2 1 202 . 27 TYR CB C 38.69 0.2 1 203 . 27 TYR H H 9.14 0.05 1 204 . 28 GLN N N 118.73 0.5 1 205 . 28 GLN HA H 3.62 0.04 1 206 . 28 GLN HB2 H 2.17 0.04 1 207 . 28 GLN HB3 H 2.17 0.04 1 208 . 28 GLN CA C 59.678 0.2 1 209 . 28 GLN CB C 27.814 0.2 1 210 . 28 GLN NE2 N 111.87 0.5 1 211 . 28 GLN HE21 H 6.92 0.04 2 212 . 28 GLN HE22 H 6.65 0.04 2 213 . 28 GLN H H 8.84 0.05 1 214 . 29 LYS N N 119.01 0.5 1 215 . 29 LYS HA H 4 0.04 1 216 . 29 LYS HB2 H 1.76 0.04 1 217 . 29 LYS HB3 H 1.76 0.04 1 218 . 29 LYS CA C 59.46 0.2 1 219 . 29 LYS CB C 32.74 0.2 1 220 . 29 LYS HD2 H 1.59 0.04 1 221 . 29 LYS HD3 H 1.59 0.04 1 222 . 29 LYS HG2 H 1.43 0.04 1 223 . 29 LYS HG3 H 1.43 0.04 1 224 . 29 LYS H H 8.53 0.05 1 225 . 30 THR N N 114.09 0.5 1 226 . 30 THR HA H 3.87 0.04 1 227 . 30 THR HB H 4.48 0.04 1 228 . 30 THR CA C 66.8 0.2 1 229 . 30 THR CB C 67.56 0.2 1 230 . 30 THR H H 8.05 0.05 1 231 . 31 LEU N N 123.11 0.5 1 232 . 31 LEU HA H 3.42 0.04 1 233 . 31 LEU HB2 H 1.5 0.04 2 234 . 31 LEU HB3 H 0.5 0.04 2 235 . 31 LEU CA C 57.71 0.2 1 236 . 31 LEU CB C 40.95 0.2 1 237 . 31 LEU HD1 H 0.72 0.04 2 238 . 31 LEU HD2 H 0.46 0.04 2 239 . 31 LEU H H 8.5 0.05 1 240 . 32 ALA N N 117.98 0.5 1 241 . 32 ALA HA H 3.85 0.04 1 242 . 32 ALA HB H 1.48 0.04 1 243 . 32 ALA CA C 55.74 0.2 1 244 . 32 ALA CB C 18.07 0.2 1 245 . 32 ALA H H 7.66 0.05 1 246 . 33 ILE N N 118.32 0.5 1 247 . 33 ILE HA H 3.7 0.04 1 248 . 33 ILE HB H 1.93 0.04 1 249 . 33 ILE CA C 64.28 0.2 1 250 . 33 ILE CB C 37.89 0.2 1 251 . 33 ILE HD1 H 0.9 0.04 1 252 . 33 ILE HG2 H 0.98 0.04 1 253 . 33 ILE H H 7.35 0.05 1 254 . 34 ALA N N 122.7 0.5 1 255 . 34 ALA HA H 3.42 0.04 1 256 . 34 ALA HB H 0.5 0.04 1 257 . 34 ALA CA C 55.52 0.2 1 258 . 34 ALA CB C 17.52 0.2 1 259 . 34 ALA H H 8.18 0.05 1 260 . 35 LEU N N 114.5 0.5 1 261 . 35 LEU HA H 3.6 0.04 1 262 . 35 LEU HB2 H 1.6 0.04 1 263 . 35 LEU HB3 H 1.6 0.04 1 264 . 35 LEU CA C 58.36 0.2 1 265 . 35 LEU CB C 40.08 0.2 1 266 . 35 LEU H H 8.51 0.05 1 267 . 36 LYS N N 118.67 0.5 1 268 . 36 LYS HA H 4.17 0.04 1 269 . 36 LYS HB2 H 1.98 0.04 1 270 . 36 LYS HB3 H 1.98 0.04 1 271 . 36 LYS CA C 59.24 0.2 1 272 . 36 LYS CB C 31.65 0.2 1 273 . 36 LYS HD2 H 1.58 0.04 1 274 . 36 LYS HD3 H 1.58 0.04 1 275 . 36 LYS HG2 H 1.53 0.04 1 276 . 36 LYS HG3 H 1.53 0.04 1 277 . 36 LYS H H 7.3 0.05 1 278 . 37 LYS N N 118.87 0.5 1 279 . 37 LYS HA H 4.09 0.04 1 280 . 37 LYS HB2 H 1.77 0.04 1 281 . 37 LYS HB3 H 1.77 0.04 1 282 . 37 LYS CA C 58.91 0.2 1 283 . 37 LYS CB C 31.87 0.2 1 284 . 37 LYS HG2 H 1.43 0.04 1 285 . 37 LYS HG3 H 1.43 0.04 1 286 . 37 LYS H H 7.88 0.05 1 287 . 38 PHE N N 118.53 0.5 1 288 . 38 PHE HA H 4.48 0.04 1 289 . 38 PHE HB2 H 3.6 0.04 2 290 . 38 PHE HB3 H 2.4 0.04 2 291 . 38 PHE HD1 H 7.05 0.04 1 292 . 38 PHE HD2 H 7.05 0.04 1 293 . 38 PHE CA C 59.24 0.2 1 294 . 38 PHE CB C 40.41 0.2 1 295 . 38 PHE H H 7.65 0.05 1 296 . 39 SER N N 112.44 0.5 1 297 . 39 SER HA H 4.13 0.04 1 298 . 39 SER CA C 59.46 0.2 1 299 . 39 SER CB C 61.32 0.2 1 300 . 39 SER H H 7.94 0.05 1 301 . 40 LEU N N 119.9 0.5 1 302 . 40 LEU HA H 4.6 0.04 1 303 . 40 LEU HB2 H 1.27 0.04 2 304 . 40 LEU HB3 H 0.97 0.04 2 305 . 40 LEU CA C 53 0.2 1 306 . 40 LEU CB C 44.13 0.2 1 307 . 40 LEU HG H 0.81 0.04 1 308 . 40 LEU H H 8.05 0.05 1 309 . 41 GLU N N 118.26 0.5 1 310 . 41 GLU HA H 4.38 0.04 1 311 . 41 GLU HB2 H 2.04 0.04 2 312 . 41 GLU HB3 H 1.9 0.04 2 313 . 41 GLU CA C 56.06 0.2 1 314 . 41 GLU CB C 32.85 0.2 1 315 . 41 GLU HG2 H 2.42 0.04 2 316 . 41 GLU HG3 H 2.2 0.04 2 317 . 41 GLU H H 8.05 0.05 1 318 . 42 ASP N N 115.25 0.5 1 319 . 42 ASP HA H 4.19 0.04 1 320 . 42 ASP HB2 H 3.72 0.04 2 321 . 42 ASP HB3 H 2.56 0.04 2 322 . 42 ASP CA C 56.07 0.2 1 323 . 42 ASP CB C 38.98 0.2 1 324 . 42 ASP H H 8.32 0.05 1 325 . 43 ALA N N 125.23 0.5 1 326 . 43 ALA HA H 4.01 0.04 1 327 . 43 ALA HB H 1.36 0.04 1 328 . 43 ALA CA C 54.97 0.2 1 329 . 43 ALA CB C 18.29 0.2 1 330 . 43 ALA H H 8.73 0.05 1 331 . 44 SER N N 111.9 0.5 1 332 . 44 SER HA H 4.39 0.04 1 333 . 44 SER HB2 H 3.98 0.04 1 334 . 44 SER HB3 H 3.98 0.04 1 335 . 44 SER CA C 60.66 0.2 1 336 . 44 SER CB C 63.07 0.2 1 337 . 44 SER H H 8.33 0.05 1 338 . 45 LYS N N 119.35 0.5 1 339 . 45 LYS HA H 4.23 0.04 1 340 . 45 LYS HB2 H 1.74 0.04 2 341 . 45 LYS HB3 H 1.59 0.04 2 342 . 45 LYS CA C 55.95 0.2 1 343 . 45 LYS CB C 32.74 0.2 1 344 . 45 LYS HG2 H 1.38 0.04 2 345 . 45 LYS HG3 H 1.34 0.04 2 346 . 45 LYS H H 7.96 0.05 1 347 . 46 PHE N N 118.53 0.5 1 348 . 46 PHE HA H 5.21 0.04 1 349 . 46 PHE HB2 H 2.46 0.04 1 350 . 46 PHE HB3 H 2.46 0.04 1 351 . 46 PHE HD1 H 7.01 0.04 1 352 . 46 PHE HD2 H 7.01 0.04 1 353 . 46 PHE HE1 H 7.36 0.04 1 354 . 46 PHE HE2 H 7.36 0.04 1 355 . 46 PHE HZ H 7.31 0.04 1 356 . 46 PHE CA C 57.82 0.2 1 357 . 46 PHE CB C 44.24 0.2 1 358 . 46 PHE H H 7.6 0.05 1 359 . 47 ILE N N 115.52 0.5 1 360 . 47 ILE HA H 4.6 0.04 1 361 . 47 ILE HB H 2.06 0.04 1 362 . 47 ILE CA C 60.01 0.2 1 363 . 47 ILE CB C 42.27 0.2 1 364 . 47 ILE HD1 H 1.04 0.04 1 365 . 47 ILE HG2 H 0.92 0.04 1 366 . 47 ILE H H 9.26 0.05 1 367 . 48 VAL N N 119.21 0.5 1 368 . 48 VAL HA H 5.32 0.04 1 369 . 48 VAL HB H 2.18 0.04 1 370 . 48 VAL CA C 60.34 0.2 1 371 . 48 VAL CB C 34.06 0.2 1 372 . 48 VAL HG1 H 1.14 0.04 2 373 . 48 VAL HG2 H 1.07 0.04 2 374 . 48 VAL H H 8.09 0.05 1 375 . 49 CYS N N 122.43 0.5 1 376 . 49 CYS HA H 5.76 0.04 1 377 . 49 CYS HB2 H 2.78 0.04 1 378 . 49 CYS HB3 H 2.78 0.04 1 379 . 49 CYS CA C 55.52 0.2 1 380 . 49 CYS CB C 33.62 0.2 1 381 . 49 CYS H H 10.01 0.05 1 382 . 50 VAL N N 110.8 0.5 1 383 . 50 VAL HA H 4.85 0.04 1 384 . 50 VAL HB H 2.08 0.04 1 385 . 50 VAL CA C 59.57 0.2 1 386 . 50 VAL CB C 36.46 0.2 1 387 . 50 VAL HG1 H 1.02 0.04 2 388 . 50 VAL HG2 H 0.92 0.04 2 389 . 50 VAL H H 8.81 0.05 1 390 . 51 SER N N 116.07 0.5 1 391 . 51 SER HA H 5.07 0.04 1 392 . 51 SER HB2 H 3.72 0.04 2 393 . 51 SER HB3 H 3.48 0.04 2 394 . 51 SER CA C 56.28 0.2 1 395 . 51 SER H H 8.76 0.05 1 396 . 52 GLN N N 127.28 0.5 1 397 . 52 GLN HA H 4.74 0.04 1 398 . 52 GLN HB2 H 2.06 0.04 2 399 . 52 GLN HB3 H 1.94 0.04 2 400 . 52 GLN CA C 54.97 0.2 1 401 . 52 GLN CB C 30.55 0.2 1 402 . 52 GLN H H 8.88 0.05 1 403 . 53 SER N N 123.47 0.5 1 404 . 53 SER HA H 4.13 0.04 1 405 . 53 SER HB2 H 3.91 0.04 1 406 . 53 SER HB3 H 3.91 0.04 1 407 . 53 SER CA C 61.91 0.2 1 408 . 53 SER CB C 59.39 0.2 1 409 . 53 SER H H 9.91 0.05 1 410 . 54 SER N N 110.81 0.5 1 411 . 54 SER HA H 4.15 0.04 1 412 . 54 SER HB2 H 3.99 0.04 1 413 . 54 SER HB3 H 3.99 0.04 1 414 . 54 SER CA C 60.12 0.2 1 415 . 54 SER CB C 62.89 0.2 1 416 . 54 SER H H 8.49 0.05 1 417 . 55 ARG N N 120.51 0.5 1 418 . 55 ARG HA H 4.48 0.04 1 419 . 55 ARG HB2 H 1.89 0.04 2 420 . 55 ARG HB3 H 1.62 0.04 2 421 . 55 ARG CA C 54.86 0.2 1 422 . 55 ARG CB C 31.98 0.2 1 423 . 55 ARG H H 7.89 0.05 1 424 . 56 ILE N N 122.49 0.5 1 425 . 56 ILE HA H 4.76 0.04 1 426 . 56 ILE HB H 1.98 0.04 1 427 . 56 ILE CA C 58.91 0.2 1 428 . 56 ILE CB C 37.34 0.2 1 429 . 56 ILE HG2 H 0.82 0.04 1 430 . 56 ILE H H 8.6 0.05 1 431 . 57 LYS N N 129.26 0.5 1 432 . 57 LYS HA H 4.72 0.04 1 433 . 57 LYS HB2 H 1.66 0.04 2 434 . 57 LYS HB3 H 1.64 0.04 2 435 . 57 LYS CA C 54.64 0.2 1 436 . 57 LYS CB C 35.37 0.2 1 437 . 57 LYS HG2 H 1.53 0.04 1 438 . 57 LYS HG3 H 1.53 0.04 1 439 . 57 LYS H H 9.06 0.05 1 440 . 58 LEU N N 127.62 0.5 1 441 . 58 LEU HA H 4.53 0.04 1 442 . 58 LEU CA C 55.298 0.2 1 443 . 58 LEU CB C 41.501 0.2 1 444 . 58 LEU H H 8.82 0.05 1 445 . 59 ILE N N 124.27 0.5 1 446 . 59 ILE HA H 4.62 0.04 1 447 . 59 ILE HB H 2.09 0.04 1 448 . 59 ILE CA C 58.26 0.2 1 449 . 59 ILE HD1 H 0.87 0.04 1 450 . 59 ILE HG2 H 0.99 0.04 1 451 . 59 ILE H H 8.46 0.05 1 452 . 60 THR N N 117.09 0.5 1 453 . 60 THR HA H 4.48 0.04 1 454 . 60 THR HB H 4.73 0.04 1 455 . 60 THR CA C 60.23 0.2 1 456 . 60 THR CB C 71.29 0.2 1 457 . 60 THR HG2 H 1.36 0.04 1 458 . 60 THR H H 8.48 0.05 1 459 . 61 GLU N N 120.38 0.5 1 460 . 61 GLU HA H 3.62 0.04 1 461 . 61 GLU HB2 H 2.04 0.04 2 462 . 61 GLU HB3 H 1.96 0.04 2 463 . 61 GLU CA C 60.88 0.2 1 464 . 61 GLU CB C 28.91 0.2 1 465 . 61 GLU HG2 H 2.2 0.04 2 466 . 61 GLU HG3 H 2.17 0.04 2 467 . 61 GLU H H 8.93 0.05 1 468 . 62 GLU N N 118.73 0.5 1 469 . 62 GLU HA H 4.15 0.04 1 470 . 62 GLU HB2 H 2.1 0.04 2 471 . 62 GLU HB3 H 2 0.04 2 472 . 62 GLU CA C 59.57 0.2 1 473 . 62 GLU CB C 29.02 0.2 1 474 . 62 GLU HG2 H 2.4 0.04 2 475 . 62 GLU HG3 H 2.33 0.04 2 476 . 62 GLU H H 8.57 0.05 1 477 . 63 GLU N N 120.85 0.5 1 478 . 63 GLU HA H 4.09 0.04 1 479 . 63 GLU HB2 H 2.1 0.04 2 480 . 63 GLU HB3 H 1.98 0.04 2 481 . 63 GLU CA C 59.13 0.2 1 482 . 63 GLU CB C 29.56 0.2 1 483 . 63 GLU HG2 H 2.39 0.04 2 484 . 63 GLU HG3 H 2.36 0.04 2 485 . 63 GLU H H 7.82 0.05 1 486 . 64 PHE N N 120.58 0.5 1 487 . 64 PHE HA H 3.85 0.04 1 488 . 64 PHE HB2 H 3.44 0.04 2 489 . 64 PHE HB3 H 3.05 0.04 2 490 . 64 PHE HD1 H 7.05 0.04 1 491 . 64 PHE HD2 H 7.05 0.04 1 492 . 64 PHE HE1 H 6.98 0.04 1 493 . 64 PHE HE2 H 6.98 0.04 1 494 . 64 PHE CA C 62.09 0.2 1 495 . 64 PHE CB C 39.53 0.2 1 496 . 64 PHE H H 8.96 0.05 1 497 . 65 LYS N N 119.01 0.5 1 498 . 65 LYS HA H 3.74 0.04 1 499 . 65 LYS HB2 H 2.1 0.04 2 500 . 65 LYS HB3 H 2.01 0.04 2 501 . 65 LYS CA C 60.55 0.2 1 502 . 65 LYS CB C 32.19 0.2 1 503 . 65 LYS H H 7.96 0.05 1 504 . 66 GLN N N 117.16 0.5 1 505 . 66 GLN HA H 4.03 0.04 1 506 . 66 GLN HB2 H 2.23 0.04 1 507 . 66 GLN HB3 H 2.23 0.04 1 508 . 66 GLN CA C 58.91 0.2 1 509 . 66 GLN CB C 26.92 0.2 1 510 . 66 GLN HG2 H 2.56 0.04 2 511 . 66 GLN HG3 H 2.5 0.04 2 512 . 66 GLN HE21 H 7.61 0.04 2 513 . 66 GLN NE2 N 111.62 0.5 1 514 . 66 GLN HE22 H 6.87 0.04 2 515 . 66 GLN H H 7.49 0.05 1 516 . 67 ILE N N 120.62 0.5 1 517 . 67 ILE HA H 3.8 0.04 1 518 . 67 ILE HB H 1.97 0.04 1 519 . 67 ILE CA C 64.71 0.2 1 520 . 67 ILE CB C 38.33 0.2 1 521 . 67 ILE HD1 H 0.92 0.04 1 522 . 67 ILE HG2 H 1 0.04 1 523 . 67 ILE H H 8.18 0.05 1 524 . 68 CYS N N 115.25 0.5 1 525 . 68 CYS HA H 3.93 0.04 1 526 . 68 CYS HB2 H 2.32 0.04 1 527 . 68 CYS HB3 H 2.32 0.04 1 528 . 68 CYS CA C 62.85 0.2 1 529 . 68 CYS CB C 26.61 0.2 1 530 . 68 CYS H H 7.42 0.05 1 531 . 69 PHE N N 117.98 0.5 1 532 . 69 PHE HA H 4.46 0.04 1 533 . 69 PHE HB2 H 3.25 0.04 2 534 . 69 PHE HB3 H 3.03 0.04 2 535 . 69 PHE HD1 H 7.2 0.04 1 536 . 69 PHE HD2 H 7.2 0.04 1 537 . 69 PHE HE1 H 7.31 0.04 1 538 . 69 PHE HE2 H 7.31 0.04 1 539 . 69 PHE CA C 58.47 0.2 1 540 . 69 PHE CB C 39.31 0.2 1 541 . 69 PHE H H 8 0.05 1 542 . 70 ASN N N 117.91 0.5 1 543 . 70 ASN HA H 4.89 0.04 1 544 . 70 ASN HB2 H 3.17 0.04 2 545 . 70 ASN HB3 H 2.85 0.04 2 546 . 70 ASN CA C 52.12 0.2 1 547 . 70 ASN CB C 38.33 0.2 1 548 . 70 ASN HD21 H 7.79 0.04 2 549 . 70 ASN ND2 N 113.37 0.5 1 550 . 70 ASN HD22 H 7.14 0.04 2 551 . 70 ASN H H 7.75 0.05 1 552 . 71 SER N N 111.62 0.5 1 553 . 71 SER HA H 3.99 0.04 1 554 . 71 SER CA C 61.25 0.2 1 555 . 71 SER CB C 63.11 0.2 1 556 . 71 SER H H 7.75 0.05 1 557 . 72 SER N N 114.77 0.5 1 558 . 72 SER HA H 4.58 0.04 1 559 . 72 SER HB2 H 3.95 0.04 1 560 . 72 SER HB3 H 3.95 0.04 1 561 . 72 SER CA C 57.82 0.2 1 562 . 72 SER CB C 63.62 0.2 1 563 . 72 SER H H 8.13 0.05 1 564 . 73 SER N N 118.94 0.5 1 565 . 73 SER CA C 56.83 0.2 1 566 . 73 SER CB C 63.62 0.2 1 567 . 73 SER H H 7.7 0.05 1 568 . 74 PRO HA H 4.44 0.04 1 569 . 74 PRO HB2 H 2.3 0.04 2 570 . 74 PRO HB3 H 2.13 0.04 2 571 . 74 PRO CA C 64.1 0.2 1 572 . 74 PRO CB C 32.45 0.2 1 573 . 74 PRO HG2 H 1.94 0.04 1 574 . 74 PRO HG3 H 1.94 0.04 1 575 . 75 GLU N N 118.12 0.5 1 576 . 75 GLU CA C 60.34 0.2 1 577 . 75 GLU CB C 28.36 0.2 1 578 . 75 GLU H H 9.34 0.05 1 579 . 76 ARG N N 112.51 0.5 1 580 . 76 ARG HA H 3.54 0.04 1 581 . 76 ARG CA C 58.73 0.2 1 582 . 76 ARG CB C 32.34 0.2 1 583 . 76 ARG H H 6.9 0.05 1 584 . 77 ASP N N 112.1 0.5 1 585 . 77 ASP HA H 4.83 0.04 1 586 . 77 ASP HB2 H 2.81 0.04 2 587 . 77 ASP HB3 H 2.34 0.04 2 588 . 77 ASP CA C 54.09 0.2 1 589 . 77 ASP CB C 42.59 0.2 1 590 . 77 ASP H H 6.8 0.05 1 591 . 78 ARG N N 114.84 0.5 1 592 . 78 ARG HA H 4.46 0.04 1 593 . 78 ARG CA C 54.2 0.2 1 594 . 78 ARG CB C 26.98 0.2 1 595 . 78 ARG H H 7.71 0.05 1 596 . 79 LEU N N 123.11 0.5 1 597 . 79 LEU HA H 4.38 0.04 1 598 . 79 LEU HB2 H 1.21 0.04 2 599 . 79 LEU HB3 H 0.85 0.04 2 600 . 79 LEU CA C 55.3 0.2 1 601 . 79 LEU CB C 42.38 0.2 1 602 . 79 LEU H H 7.91 0.05 1 603 . 80 ILE N N 123.18 0.5 1 604 . 80 ILE HA H 5.07 0.04 1 605 . 80 ILE HB H 2.02 0.04 1 606 . 80 ILE CA C 60.66 0.2 1 607 . 80 ILE CB C 39.09 0.2 1 608 . 80 ILE HG2 H 0.71 0.04 1 609 . 80 ILE H H 9.19 0.05 1 610 . 81 ILE N N 127.55 0.5 1 611 . 81 ILE HA H 4.76 0.04 1 612 . 81 ILE HB H 1.51 0.04 1 613 . 81 ILE CA C 61.43 0.2 1 614 . 81 ILE CB C 38.65 0.2 1 615 . 81 ILE HD1 H 0.35 0.04 1 616 . 81 ILE HG2 H 0.57 0.04 1 617 . 81 ILE H H 8.76 0.05 1 618 . 82 VAL N N 120.3 0.5 1 619 . 82 VAL HA H 5.04 0.04 1 620 . 82 VAL HB H 2.07 0.04 1 621 . 82 VAL CA C 57.16 0.2 1 622 . 82 VAL CB C 34.27 0.2 1 623 . 82 VAL HG1 H 0.77 0.04 2 624 . 82 VAL HG2 H 0.65 0.04 2 625 . 82 VAL H H 8.91 0.05 1 626 . 83 PRO HA H 4.38 0.04 1 627 . 83 PRO HB2 H 2.3 0.04 2 628 . 83 PRO HB3 H 1.91 0.04 2 629 . 83 PRO CA C 62.09 0.2 1 630 . 83 PRO CB C 29.17 0.2 1 631 . 84 LYS N N 123.93 0.5 1 632 . 84 LYS HA H 3.64 0.04 1 633 . 84 LYS HB2 H 1.61 0.04 2 634 . 84 LYS HB3 H 1.39 0.04 2 635 . 84 LYS CA C 59.57 0.2 1 636 . 84 LYS CB C 33.07 0.2 1 637 . 84 LYS HG2 H 1.14 0.04 1 638 . 84 LYS HG3 H 1.14 0.04 1 639 . 84 LYS H H 8.45 0.05 1 640 . 85 GLU N N 113.47 0.5 1 641 . 85 GLU HA H 4.09 0.04 1 642 . 85 GLU HB2 H 2.23 0.04 2 643 . 85 GLU HB3 H 1.97 0.04 2 644 . 85 GLU CA C 57.48 0.2 1 645 . 85 GLU CB C 29.67 0.2 1 646 . 85 GLU HG2 H 2.36 0.04 2 647 . 85 GLU HG3 H 2.31 0.04 2 648 . 85 GLU H H 8.43 0.05 1 649 . 86 LYS N N 117.64 0.5 1 650 . 86 LYS HA H 4.62 0.04 1 651 . 86 LYS HB2 H 1.9 0.04 2 652 . 86 LYS HB3 H 1.75 0.04 2 653 . 86 LYS CA C 54.2 0.2 1 654 . 86 LYS CB C 33.07 0.2 1 655 . 86 LYS H H 6.94 0.05 1 656 . 87 PRO HA H 4.64 0.04 1 657 . 87 PRO HB2 H 1.87 0.04 2 658 . 87 PRO HB3 H 1.82 0.04 2 659 . 87 PRO CA C 62.42 0.2 1 660 . 87 PRO CB C 34.05 0.2 1 661 . 87 PRO HG2 H 2.17 0.04 2 662 . 87 PRO HG3 H 2.09 0.04 2 663 . 88 CYS N N 122.49 0.5 1 664 . 88 CYS HA H 5 0.04 1 665 . 88 CYS HB2 H 2.95 0.04 2 666 . 88 CYS HB3 H 2.67 0.04 2 667 . 88 CYS CA C 54.32 0.2 1 668 . 88 CYS H H 8.6 0.05 1 669 . 91 PHE N N 117.09 0.5 1 670 . 91 PHE HA H 4.15 0.04 1 671 . 91 PHE HB2 H 3 0.04 1 672 . 91 PHE HB3 H 3 0.04 1 673 . 91 PHE HD1 H 7.2 0.04 1 674 . 91 PHE HD2 H 7.2 0.04 1 675 . 91 PHE CA C 61.97 0.2 1 676 . 91 PHE CB C 38.56 0.2 1 677 . 91 PHE H H 9.03 0.05 1 678 . 92 GLU N N 117.12 0.5 1 679 . 92 GLU HA H 3.83 0.04 1 680 . 92 GLU CA C 59.9 0.2 1 681 . 92 GLU CB C 29.24 0.2 1 682 . 92 GLU H H 9.01 0.05 1 683 . 93 ASP N N 121.61 0.5 1 684 . 93 ASP CA C 58.26 0.2 1 685 . 93 ASP CB C 41.17 0.2 1 686 . 93 ASP H H 7.68 0.05 1 687 . 94 LEU N N 118.22 0.5 1 688 . 94 LEU HA H 4.19 0.04 1 689 . 94 LEU CA C 57.16 0.2 1 690 . 94 LEU H H 7.97 0.05 1 691 . 95 ARG N N 111.15 0.5 1 692 . 95 ARG CA C 61.98 0.2 1 693 . 95 ARG H H 7.81 0.05 1 694 . 97 SER HA H 3.85 0.04 1 695 . 97 SER CA C 55.34 0.2 1 696 . 97 SER CB C 63.77 0.2 1 697 . 98 TRP N N 120.17 0.5 1 698 . 98 TRP CA C 59.35 0.2 1 699 . 98 TRP CB C 28.8 0.2 1 700 . 98 TRP HD1 H 7.19 0.04 1 701 . 98 TRP HE1 H 10.03 0.04 1 702 . 98 TRP NE1 N 128.31 0.5 1 703 . 98 TRP H H 8.74 0.05 1 704 . 98 TRP HZ2 H 7.32 0.04 1 705 . 99 GLU CA C 57.9 0.2 1 706 . 99 GLU CB C 32.75 0.2 1 707 . 100 ILE N N 120.38 0.5 1 708 . 100 ILE HA H 3.7 0.04 1 709 . 100 ILE HB H 1.98 0.04 1 710 . 100 ILE CA C 64.64 0.2 1 711 . 100 ILE CB C 38.36 0.2 1 712 . 100 ILE HD1 H 0.92 0.04 1 713 . 100 ILE HG2 H 0.99 0.04 1 714 . 100 ILE H H 7.78 0.05 1 715 . 101 GLU N N 122.56 0.5 1 716 . 101 GLU HA H 4.38 0.04 1 717 . 101 GLU HB2 H 1.66 0.04 2 718 . 101 GLU HB3 H 1.61 0.04 2 719 . 101 GLU CA C 59.13 0.2 1 720 . 101 GLU CB C 30 0.2 1 721 . 101 GLU HG2 H 2.06 0.04 1 722 . 101 GLU HG3 H 2.06 0.04 1 723 . 101 GLU H H 8.93 0.05 1 724 . 102 LEU N N 118.39 0.5 1 725 . 102 LEU HA H 3.95 0.04 1 726 . 102 LEU HB2 H 1.42 0.04 2 727 . 102 LEU HB3 H 1.34 0.04 2 728 . 102 LEU CA C 56.6 0.2 1 729 . 102 LEU CB C 42.05 0.2 1 730 . 102 LEU HD1 H 0.65 0.04 2 731 . 102 LEU HD2 H 0.59 0.04 2 732 . 102 LEU H H 8.24 0.05 1 733 . 103 ALA N N 119.97 0.5 1 734 . 103 ALA HA H 4.36 0.04 1 735 . 103 ALA HB H 1.46 0.04 1 736 . 103 ALA CA C 52.01 0.2 1 737 . 103 ALA CB C 19.16 0.2 1 738 . 103 ALA H H 7.34 0.05 1 739 . 104 GLN N N 120.38 0.5 1 740 . 104 GLN HA H 4.36 0.04 1 741 . 104 GLN HB2 H 2.19 0.04 2 742 . 104 GLN HB3 H 2.01 0.04 2 743 . 104 GLN CA C 54.64 0.2 1 744 . 104 GLN CB C 28.36 0.2 1 745 . 104 GLN HG2 H 2.37 0.04 1 746 . 104 GLN HG3 H 2.37 0.04 1 747 . 104 GLN H H 7.74 0.05 1 748 . 105 PRO CA C 63.66 0.2 1 749 . 105 PRO CB C 32.01 0.2 1 750 . 106 ALA N N 124.27 0.5 1 751 . 106 ALA HA H 4.27 0.04 1 752 . 106 ALA HB H 1.4 0.04 1 753 . 106 ALA CA C 52.82 0.2 1 754 . 106 ALA CB C 18.98 0.2 1 755 . 106 ALA H H 8.46 0.05 1 756 . 107 ALA N N 122.84 0.5 1 757 . 107 ALA HA H 4.26 0.04 1 758 . 107 ALA HB H 1.42 0.04 1 759 . 107 ALA CA C 52.78 0.2 1 760 . 107 ALA CB C 19.16 0.2 1 761 . 107 ALA H H 8.3 0.05 1 762 . 108 LEU N N 120.72 0.5 1 763 . 108 LEU HA H 4.36 0.04 1 764 . 108 LEU HB2 H 1.64 0.04 1 765 . 108 LEU HB3 H 1.64 0.04 1 766 . 108 LEU CA C 55.41 0.2 1 767 . 108 LEU CB C 42.27 0.2 1 768 . 108 LEU HD1 H 0.93 0.04 2 769 . 108 LEU HD2 H 0.89 0.04 2 770 . 108 LEU H H 8.18 0.05 1 771 . 109 SER N N 115.93 0.5 1 772 . 109 SER HA H 4.48 0.04 1 773 . 109 SER HB2 H 3.89 0.04 1 774 . 109 SER HB3 H 3.89 0.04 1 775 . 109 SER CA C 58.47 0.2 1 776 . 109 SER CB C 63.73 0.2 1 777 . 109 SER H H 8.28 0.05 1 778 . 110 SER N N 117.56 0.5 1 779 . 110 SER HA H 4.48 0.04 1 780 . 110 SER CA C 58.36 0.2 1 781 . 110 SER CB C 63.83 0.2 1 782 . 110 SER H H 8.39 0.05 1 783 . 111 GLN N N 121.61 0.5 1 784 . 111 GLN HA H 4.4 0.04 1 785 . 111 GLN HB2 H 2.2 0.04 2 786 . 111 GLN HB3 H 2.04 0.04 2 787 . 111 GLN CA C 56.1 0.2 1 788 . 111 GLN CB C 29.35 0.2 1 789 . 111 GLN HG2 H 2.39 0.04 1 790 . 111 GLN HG3 H 2.39 0.04 1 791 . 111 GLN H H 8.35 0.05 1 792 . 112 SER N N 116.37 0.5 1 793 . 112 SER HA H 4.46 0.04 1 794 . 112 SER HB2 H 3.91 0.04 1 795 . 112 SER HB3 H 3.91 0.04 1 796 . 112 SER CA C 58.58 0.2 1 797 . 112 SER CB C 63.73 0.2 1 798 . 112 SER H H 8.31 0.05 1 799 . 113 SER N N 117.6 0.5 1 800 . 113 SER HA H 4.48 0.04 1 801 . 113 SER HB2 H 3.87 0.04 1 802 . 113 SER HB3 H 3.87 0.04 1 803 . 113 SER CA C 58.69 0.2 1 804 . 113 SER CB C 63.62 0.2 1 805 . 113 SER H H 8.36 0.05 1 806 . 114 LEU N N 123.52 0.5 1 807 . 114 LEU HA H 4.4 0.04 1 808 . 114 LEU HB2 H 1.65 0.04 1 809 . 114 LEU HB3 H 1.65 0.04 1 810 . 114 LEU CA C 55.08 0.2 1 811 . 114 LEU CB C 42.49 0.2 1 812 . 114 LEU HD1 H 0.91 0.04 2 813 . 114 LEU HD2 H 0.86 0.04 2 814 . 114 LEU H H 8.24 0.05 1 815 . 115 SER N N 118.32 0.5 1 816 . 115 SER HA H 4.75 0.04 1 817 . 115 SER HB2 H 3.92 0.04 2 818 . 115 SER HB3 H 3.8 0.04 2 819 . 115 SER CA C 55.62 0.2 1 820 . 115 SER CB C 64.38 0.2 1 821 . 115 SER H H 8.29 0.05 1 stop_ save_