data_6834 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the hSet2/HYPB SRI domain ; _BMRB_accession_number 6834 _BMRB_flat_file_name bmr6834.str _Entry_type original _Submission_date 2005-09-21 _Accession_date 2005-09-21 _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 Li M. . . 2 Phatnani H. P. . 3 Greenleaf A. . . 4 Zhou P. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 662 "13C chemical shifts" 381 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-12-23 original author 'original release' 2007-02-05 update BMRB 'complete reference citation' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignment of the SRI domain of human Set2/HYPB.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16435090 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li M. . . 2 Phatnani H. P. . 3 Greenleaf A. L. . 4 Zhou P. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 36 _Journal_issue 'Suppl. 5' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5 _Page_last 5 _Year 2006 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation _Saveframe_category citation _Citation_full . _Citation_title ; Solution structure of the Set2-Rpb1 interacting domain of human Set2 and its interaction with the hyperphosphorylated C-terminal domain of Rpb1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16314571 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li M. . . 2 Phatnani H. P. . 3 Guan Z. . . 4 Sage H. . . 5 Greenleaf A. L. . 6 Zhou P. . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_name_full . _Journal_volume 102 _Journal_issue 49 _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 17636 _Page_last 17641 _Year 2005 _Details . loop_ _Keyword hSet2 hSRI PCAP PCID 'phosphoCTD associating protein' Set2 'Set2 Rpb1-interacting domain' SRI 'SRI domain' stop_ save_ ################################## # Molecular system description # ################################## save_system_HYPB _Saveframe_category molecular_system _Mol_system_name 'Huntingtin interacting protein B isoform 1' _Abbreviation_common HYPB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Huntingtin interacting protein B' $hSRI_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hSRI_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'the Set2-Rpb1-Interacting domain of Huntingtin interacting protein B isoform 1' _Abbreviation_common 'hSRI domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; GSHMTAEADTSSELAKKSKE VFRKEMSQFIVQCLNPYRKP DCKVGRITTTEDFKHLARKL THGVMNKELKYCKNPEDLEC NENVKHKTKEYIKKYMQKFG AVYKPKEDTELE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 THR 6 ALA 7 GLU 8 ALA 9 ASP 10 THR 11 SER 12 SER 13 GLU 14 LEU 15 ALA 16 LYS 17 LYS 18 SER 19 LYS 20 GLU 21 VAL 22 PHE 23 ARG 24 LYS 25 GLU 26 MET 27 SER 28 GLN 29 PHE 30 ILE 31 VAL 32 GLN 33 CYS 34 LEU 35 ASN 36 PRO 37 TYR 38 ARG 39 LYS 40 PRO 41 ASP 42 CYS 43 LYS 44 VAL 45 GLY 46 ARG 47 ILE 48 THR 49 THR 50 THR 51 GLU 52 ASP 53 PHE 54 LYS 55 HIS 56 LEU 57 ALA 58 ARG 59 LYS 60 LEU 61 THR 62 HIS 63 GLY 64 VAL 65 MET 66 ASN 67 LYS 68 GLU 69 LEU 70 LYS 71 TYR 72 CYS 73 LYS 74 ASN 75 PRO 76 GLU 77 ASP 78 LEU 79 GLU 80 CYS 81 ASN 82 GLU 83 ASN 84 VAL 85 LYS 86 HIS 87 LYS 88 THR 89 LYS 90 GLU 91 TYR 92 ILE 93 LYS 94 LYS 95 TYR 96 MET 97 GLN 98 LYS 99 PHE 100 GLY 101 ALA 102 VAL 103 TYR 104 LYS 105 PRO 106 LYS 107 GLU 108 ASP 109 THR 110 GLU 111 LEU 112 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 2A7O "Solution Structure Of The Hset2HYPB SRI DOMAIN" 100.00 112 100.00 100.00 6.77e-76 DBJ BAB21823 "KIAA1732 protein [Homo sapiens]" 96.43 1915 100.00 100.00 1.47e-65 DBJ BAD32524 "mKIAA1732 protein [Mus musculus]" 96.43 704 100.00 100.00 4.29e-69 DBJ BAG10485 "SET domain-containing protein 2 [synthetic construct]" 96.43 2642 100.00 100.00 1.04e-65 EMBL CAC28349 "huntingtin interacting protein 1 [Homo sapiens]" 96.43 2061 100.00 100.00 1.45e-65 EMBL CAD28492 "hypothetical protein [Homo sapiens]" 96.43 337 100.00 100.00 4.38e-72 GB AAC26194 "Huntingtin interacting protein [Homo sapiens]" 96.43 178 100.00 100.00 9.96e-72 GB AAH31601 "Setd2 protein, partial [Mus musculus]" 96.43 417 100.00 100.00 2.08e-71 GB AAH59049 "Setd2 protein, partial [Mus musculus]" 96.43 737 100.00 100.00 5.98e-69 GB AAH90954 "SETD2 protein, partial [Homo sapiens]" 96.43 1845 100.00 100.00 1.42e-65 GB AAI17163 "SET domain containing 2 [Homo sapiens]" 96.43 2061 100.00 100.00 1.40e-65 REF NP_001074809 "histone-lysine N-methyltransferase SETD2 [Mus musculus]" 96.43 2537 100.00 100.00 9.99e-66 REF NP_001101659 "histone-lysine N-methyltransferase SETD2 [Rattus norvegicus]" 96.43 2294 100.00 100.00 9.57e-66 REF NP_054878 "histone-lysine N-methyltransferase SETD2 [Homo sapiens]" 96.43 2564 100.00 100.00 9.41e-66 REF XP_001113652 "PREDICTED: histone-lysine N-methyltransferase SETD2-like isoform 2 [Macaca mulatta]" 96.43 2550 100.00 100.00 8.50e-66 REF XP_001375978 "PREDICTED: histone-lysine N-methyltransferase SETD2 isoform X1 [Monodelphis domestica]" 96.43 2592 98.15 99.07 6.12e-65 SP E9Q5F9 "RecName: Full=Histone-lysine N-methyltransferase SETD2; AltName: Full=Lysine N-methyltransferase 3A; AltName: Full=SET domain-c" 96.43 2537 100.00 100.00 9.99e-66 SP Q9BYW2 "RecName: Full=Histone-lysine N-methyltransferase SETD2; AltName: Full=HIF-1; AltName: Full=Huntingtin yeast partner B; AltName:" 96.43 2564 100.00 100.00 9.41e-66 TPG DAA16805 "TPA: Wolf-Hirschhorn syndrome candidate 1 protein-like [Bos taurus]" 96.43 2547 100.00 100.00 7.71e-66 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hSRI_domain Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $hSRI_domain 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hSRI_domain 2.0 mM [U-15N] KCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hSRI_domain 2.0 mM '[U-95% 13C; U-98% 15N]' KCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hSRI_domain 2.0 mM [U-15N]-Lys KCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hSRI_domain 2.0 mM '[U-95% 13C; U-98% 15N]' KCl 100 mM . D2O 100 % . stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hSRI_domain 2.0 mM . KCl 100 mM . D2O 100 % . stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hSRI_domain 2.0 mM '[U-10% 13C]' KCl 100 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.2 loop_ _Task 'data analysis' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Task 'structure solution' stop_ _Details . save_ save_XPLOR-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.9.7 loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label . save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HN(CA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CB _Sample_label . save_ save_HN(COCA)CB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HN(COCA)CB _Sample_label . save_ save_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCA-J_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA-J _Sample_label . save_ save_4D_HC(CCO)NH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HC(CCO)NH-TOCSY' _Sample_label . save_ save_15N-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label . save_ save_high-resolution_13C-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'high-resolution 13C-HSQC' _Sample_label . save_ save_RDC_experiment_in_phage_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'RDC experiment in phage' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HN(COCA)CB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA-J _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HC(CCO)NH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'high-resolution 13C-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'RDC experiment in phage' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.0 0.01 pH pressure 1 . atm temperature 300 0.1 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Huntingtin interacting protein B' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 4 MET CA C 55.659 0.000 1 2 . 4 MET HA H 4.515 0.009 1 3 . 4 MET CB C 32.875 0.000 1 4 . 4 MET HB2 H 1.985 0.007 2 5 . 4 MET HB3 H 2.095 0.003 2 6 . 4 MET CG C 31.915 0.017 1 7 . 4 MET HG2 H 2.466 0.003 2 8 . 4 MET HG3 H 2.542 0.007 2 9 . 5 THR H H 8.156 0.013 1 10 . 5 THR N N 115.546 0.042 1 11 . 5 THR CA C 61.765 0.003 1 12 . 5 THR HA H 4.340 0.000 1 13 . 5 THR CB C 69.783 0.016 1 14 . 5 THR HB H 4.244 0.000 1 15 . 5 THR CG2 C 21.497 0.048 1 16 . 5 THR HG2 H 1.213 0.002 1 17 . 6 ALA H H 8.382 0.003 1 18 . 6 ALA N N 126.359 0.039 1 19 . 6 ALA CA C 52.490 0.046 1 20 . 6 ALA HA H 4.336 0.000 1 21 . 6 ALA CB C 19.257 0.021 1 22 . 6 ALA HB H 1.399 0.001 1 23 . 7 GLU H H 8.381 0.007 1 24 . 7 GLU N N 120.399 0.000 1 25 . 7 GLU CA C 56.654 0.009 1 26 . 7 GLU HA H 4.242 0.001 1 27 . 7 GLU CB C 30.198 0.006 1 28 . 7 GLU HB2 H 1.952 0.017 2 29 . 7 GLU HB3 H 2.059 0.014 2 30 . 7 GLU CG C 31.409 0.005 1 31 . 7 GLU HG2 H 2.262 0.000 1 32 . 7 GLU HG3 H 2.262 0.000 1 33 . 8 ALA H H 8.278 0.011 1 34 . 8 ALA N N 124.639 0.003 1 35 . 8 ALA CA C 52.408 0.000 1 36 . 8 ALA HA H 4.302 0.001 1 37 . 8 ALA CB C 19.274 0.000 1 38 . 8 ALA HB H 1.384 0.011 1 39 . 9 ASP H H 8.333 0.009 1 40 . 9 ASP N N 119.779 0.037 1 41 . 9 ASP CA C 54.185 0.036 1 42 . 9 ASP HA H 4.695 0.002 1 43 . 9 ASP CB C 41.147 0.015 1 44 . 9 ASP HB2 H 2.683 0.002 2 45 . 9 ASP HB3 H 2.775 0.000 2 46 . 10 THR H H 8.225 0.002 1 47 . 10 THR N N 114.899 0.034 1 48 . 10 THR CA C 61.950 0.055 1 49 . 10 THR HA H 4.379 0.004 1 50 . 10 THR CB C 69.265 0.029 1 51 . 10 THR HB H 4.414 0.004 1 52 . 10 THR CG2 C 21.455 0.000 1 53 . 10 THR HG2 H 1.210 0.000 1 54 . 11 SER H H 8.409 0.006 1 55 . 11 SER N N 118.276 0.003 1 56 . 11 SER CA C 59.349 0.035 1 57 . 11 SER HA H 4.424 0.000 1 58 . 11 SER CB C 63.646 0.014 1 59 . 11 SER HB2 H 3.915 0.000 1 60 . 11 SER HB3 H 3.915 0.000 1 61 . 12 SER H H 8.430 0.008 1 62 . 12 SER N N 118.917 0.000 1 63 . 12 SER CA C 58.632 0.027 1 64 . 12 SER HA H 4.424 0.009 1 65 . 12 SER CB C 63.718 0.021 1 66 . 12 SER HB2 H 4.013 0.006 2 67 . 12 SER HB3 H 4.179 0.004 2 68 . 13 GLU H H 8.585 0.008 1 69 . 13 GLU N N 122.544 0.043 1 70 . 13 GLU CA C 58.895 0.024 1 71 . 13 GLU HA H 4.141 0.002 1 72 . 13 GLU CB C 29.447 0.033 1 73 . 13 GLU HB2 H 2.106 0.007 1 74 . 13 GLU HB3 H 2.106 0.007 1 75 . 13 GLU CG C 36.179 0.046 1 76 . 13 GLU HG2 H 2.328 0.004 2 77 . 13 GLU HG3 H 2.369 0.019 2 78 . 14 LEU H H 8.228 0.013 1 79 . 14 LEU N N 120.413 0.035 1 80 . 14 LEU CA C 57.406 0.006 1 81 . 14 LEU HA H 4.195 0.011 1 82 . 14 LEU CB C 41.647 0.019 1 83 . 14 LEU HB2 H 1.630 0.005 2 84 . 14 LEU HB3 H 1.746 0.007 2 85 . 14 LEU CG C 27.405 0.000 1 86 . 14 LEU CD1 C 23.904 0.003 1 87 . 14 LEU HD1 H 0.917 0.004 1 88 . 14 LEU CD2 C 24.398 0.016 1 89 . 14 LEU HD2 H 0.973 0.004 1 90 . 14 LEU HG H 1.689 0.005 1 91 . 15 ALA H H 8.306 0.019 1 92 . 15 ALA N N 122.960 0.037 1 93 . 15 ALA CA C 54.921 0.031 1 94 . 15 ALA HA H 3.960 0.005 1 95 . 15 ALA CB C 18.377 0.050 1 96 . 15 ALA HB H 1.495 0.000 1 97 . 16 LYS H H 7.996 0.018 1 98 . 16 LYS N N 118.493 0.009 1 99 . 16 LYS CA C 59.436 0.000 1 100 . 16 LYS HA H 3.999 0.000 1 101 . 17 LYS H H 8.124 0.012 1 102 . 17 LYS N N 120.389 0.022 1 103 . 17 LYS CA C 58.848 0.000 1 104 . 17 LYS HA H 4.195 0.002 1 105 . 17 LYS CB C 32.144 0.000 1 106 . 17 LYS HB2 H 2.002 0.002 1 107 . 17 LYS HB3 H 2.002 0.002 1 108 . 17 LYS CG C 24.884 0.026 1 109 . 17 LYS HG2 H 1.519 0.007 2 110 . 17 LYS HG3 H 1.612 0.002 2 111 . 17 LYS CD C 28.961 0.039 1 112 . 17 LYS HD2 H 1.731 0.002 1 113 . 17 LYS HD3 H 1.731 0.002 1 114 . 17 LYS CE C 41.872 0.025 1 115 . 17 LYS HE2 H 2.980 0.006 1 116 . 17 LYS HE3 H 2.980 0.006 1 117 . 18 SER H H 8.454 0.010 1 118 . 18 SER N N 115.111 0.035 1 119 . 18 SER CA C 61.273 0.002 1 120 . 18 SER HA H 4.331 0.003 1 121 . 18 SER CB C 62.921 0.010 1 122 . 18 SER HB2 H 4.049 0.006 1 123 . 18 SER HB3 H 4.049 0.006 1 124 . 19 LYS H H 8.215 0.005 1 125 . 19 LYS N N 122.085 0.022 1 126 . 19 LYS CA C 60.303 0.001 1 127 . 19 LYS HA H 4.003 0.004 1 128 . 19 LYS CB C 32.387 0.000 1 129 . 19 LYS HB2 H 1.929 0.006 1 130 . 19 LYS HB3 H 1.929 0.006 1 131 . 19 LYS CG C 26.049 0.051 1 132 . 19 LYS HG2 H 1.336 0.003 1 133 . 19 LYS HG3 H 1.621 0.055 1 134 . 19 LYS CD C 29.706 0.022 1 135 . 19 LYS HD2 H 1.698 0.010 1 136 . 19 LYS HD3 H 1.698 0.010 1 137 . 19 LYS CE C 41.619 0.017 1 138 . 19 LYS HE2 H 2.873 0.007 1 139 . 19 LYS HE3 H 2.873 0.007 1 140 . 20 GLU H H 7.978 0.015 1 141 . 20 GLU N N 119.995 0.040 1 142 . 20 GLU CA C 59.145 0.028 1 143 . 20 GLU HA H 4.231 0.002 1 144 . 20 GLU CB C 29.181 0.043 1 145 . 20 GLU HB2 H 2.175 0.004 2 146 . 20 GLU HB3 H 2.247 0.003 2 147 . 20 GLU CG C 36.026 0.000 1 148 . 20 GLU HG2 H 2.396 0.003 1 149 . 20 GLU HG3 H 2.396 0.003 1 150 . 21 VAL H H 8.368 0.007 1 151 . 21 VAL N N 120.607 0.009 1 152 . 21 VAL CA C 66.634 0.022 1 153 . 21 VAL HA H 3.729 0.011 1 154 . 21 VAL CB C 31.906 0.000 1 155 . 21 VAL HB H 2.161 0.003 1 156 . 21 VAL CG1 C 21.248 0.048 1 157 . 21 VAL HG1 H 1.063 0.001 1 158 . 21 VAL CG2 C 22.890 0.025 1 159 . 21 VAL HG2 H 1.162 0.006 1 160 . 22 PHE H H 8.106 0.005 1 161 . 22 PHE N N 119.983 0.022 1 162 . 22 PHE CA C 61.730 0.048 1 163 . 22 PHE HA H 4.104 0.001 1 164 . 22 PHE CB C 39.656 0.030 1 165 . 22 PHE HB2 H 3.138 0.003 2 166 . 22 PHE HB3 H 3.219 0.002 2 167 . 22 PHE CD1 C 132.398 0.000 1 168 . 22 PHE HD1 H 7.035 0.002 1 169 . 22 PHE CD2 C 132.398 0.000 1 170 . 22 PHE HD2 H 7.035 0.002 1 171 . 22 PHE CE1 C 129.679 0.000 1 172 . 22 PHE HE1 H 7.064 0.000 1 173 . 22 PHE CE2 C 129.679 0.000 1 174 . 22 PHE HE2 H 7.064 0.000 1 175 . 22 PHE CZ C 128.708 0.000 1 176 . 22 PHE HZ H 6.973 0.018 1 177 . 23 ARG H H 8.748 0.007 1 178 . 23 ARG N N 118.484 0.017 1 179 . 23 ARG CA C 60.298 0.017 1 180 . 23 ARG HA H 3.767 0.007 1 181 . 23 ARG CB C 30.189 0.021 1 182 . 23 ARG HB2 H 2.027 0.006 1 183 . 23 ARG HB3 H 2.027 0.006 1 184 . 23 ARG CG C 27.535 0.001 1 185 . 23 ARG HG2 H 1.607 0.002 2 186 . 23 ARG HG3 H 1.694 0.009 2 187 . 23 ARG CD C 43.108 0.042 1 188 . 23 ARG HD2 H 3.219 0.006 2 189 . 23 ARG HD3 H 3.300 0.009 2 190 . 24 LYS H H 8.112 0.008 1 191 . 24 LYS N N 120.601 0.022 1 192 . 24 LYS CA C 60.027 0.093 1 193 . 24 LYS HA H 4.010 0.003 1 194 . 24 LYS CB C 32.393 0.009 1 195 . 24 LYS HB2 H 2.029 0.006 1 196 . 24 LYS HB3 H 2.029 0.006 1 197 . 24 LYS CG C 25.107 0.002 1 198 . 24 LYS HG2 H 1.633 0.006 1 199 . 24 LYS HG3 H 1.633 0.006 1 200 . 24 LYS CD C 29.198 0.041 1 201 . 24 LYS HD2 H 1.743 0.008 1 202 . 24 LYS HD3 H 1.743 0.008 1 203 . 24 LYS CE C 41.875 0.026 1 204 . 24 LYS HE2 H 3.011 0.004 1 205 . 24 LYS HE3 H 3.011 0.004 1 206 . 25 GLU H H 8.335 0.004 1 207 . 25 GLU N N 119.354 0.037 1 208 . 25 GLU CA C 59.329 0.006 1 209 . 25 GLU HA H 4.057 0.006 1 210 . 25 GLU CB C 29.959 0.000 1 211 . 25 GLU HB2 H 2.007 0.005 1 212 . 25 GLU HB3 H 2.007 0.005 1 213 . 25 GLU CG C 36.514 0.000 1 214 . 25 GLU HG2 H 2.288 0.007 2 215 . 25 GLU HG3 H 2.466 0.003 2 216 . 26 MET H H 9.299 0.008 1 217 . 26 MET N N 119.752 0.022 1 218 . 26 MET CA C 56.434 0.040 1 219 . 26 MET HA H 4.524 0.002 1 220 . 26 MET CB C 30.934 0.003 1 221 . 26 MET HB2 H 1.412 0.002 2 222 . 26 MET HB3 H 1.802 0.002 2 223 . 26 MET CG C 32.132 0.030 1 224 . 26 MET HG2 H 2.272 0.002 2 225 . 26 MET HG3 H 2.310 0.003 2 226 . 27 SER H H 8.534 0.007 1 227 . 27 SER N N 115.304 0.014 1 228 . 27 SER CA C 61.971 0.043 1 229 . 27 SER HA H 4.193 0.000 1 230 . 27 SER CB C 62.684 0.034 1 231 . 27 SER HB2 H 4.037 0.006 1 232 . 27 SER HB3 H 4.037 0.006 1 233 . 28 GLN H H 7.339 0.006 1 234 . 28 GLN N N 118.913 0.002 1 235 . 28 GLN CA C 58.637 0.027 1 236 . 28 GLN HA H 4.099 0.004 1 237 . 28 GLN CB C 28.455 0.049 1 238 . 28 GLN HB2 H 2.259 0.001 1 239 . 28 GLN HB3 H 2.259 0.001 1 240 . 28 GLN CG C 34.106 0.042 1 241 . 28 GLN HG2 H 2.478 0.004 2 242 . 28 GLN HG3 H 2.629 0.001 2 243 . 29 PHE H H 8.002 0.006 1 244 . 29 PHE N N 121.670 0.002 1 245 . 29 PHE CA C 61.731 0.040 1 246 . 29 PHE HA H 4.338 0.002 1 247 . 29 PHE CB C 38.924 0.017 1 248 . 29 PHE HB2 H 3.254 0.001 1 249 . 29 PHE HB3 H 3.254 0.001 1 250 . 29 PHE CD1 C 130.942 0.000 1 251 . 29 PHE HD1 H 7.243 0.011 1 252 . 29 PHE CD2 C 130.942 0.000 1 253 . 29 PHE HD2 H 7.243 0.011 1 254 . 29 PHE CE1 C 132.010 0.000 1 255 . 29 PHE HE1 H 7.345 0.000 1 256 . 29 PHE CE2 C 132.010 0.000 1 257 . 29 PHE HE2 H 7.345 0.000 1 258 . 29 PHE CZ C 130.359 0.000 1 259 . 29 PHE HZ H 7.191 0.007 1 260 . 30 ILE H H 9.022 0.009 1 261 . 30 ILE N N 121.683 0.033 1 262 . 30 ILE CA C 66.152 0.038 1 263 . 30 ILE HA H 3.276 0.011 1 264 . 30 ILE CB C 36.937 0.047 1 265 . 30 ILE HB H 2.022 0.006 1 266 . 30 ILE CG2 C 17.124 0.030 1 267 . 30 ILE HG2 H 0.788 0.004 1 268 . 30 ILE CG1 C 30.918 0.015 1 269 . 30 ILE HG12 H 1.047 0.009 2 270 . 30 ILE HG13 H 2.005 0.005 2 271 . 30 ILE CD1 C 13.687 0.015 1 272 . 30 ILE HD1 H 0.836 0.006 1 273 . 31 VAL H H 7.860 0.004 1 274 . 31 VAL N N 119.351 0.032 1 275 . 31 VAL CA C 68.073 0.000 1 276 . 31 VAL HA H 3.482 0.002 1 277 . 31 VAL CB C 31.667 0.018 1 278 . 31 VAL HB H 2.298 0.005 1 279 . 31 VAL CG1 C 21.171 0.028 1 280 . 31 VAL HG1 H 1.118 0.005 1 281 . 31 VAL CG2 C 23.411 0.011 1 282 . 31 VAL HG2 H 1.125 0.002 1 283 . 32 GLN H H 7.512 0.013 1 284 . 32 GLN N N 117.422 0.020 1 285 . 32 GLN CA C 59.096 0.004 1 286 . 32 GLN HA H 4.124 0.000 1 287 . 32 GLN CB C 28.029 0.028 1 288 . 32 GLN HB2 H 2.154 0.003 2 289 . 32 GLN HB3 H 2.268 0.002 2 290 . 32 GLN CG C 33.858 0.030 1 291 . 32 GLN HG2 H 2.432 0.003 2 292 . 32 GLN HG3 H 2.546 0.002 2 293 . 33 CYS H H 7.985 0.012 1 294 . 33 CYS N N 116.370 0.000 1 295 . 33 CYS CA C 62.646 0.019 1 296 . 33 CYS HA H 4.048 0.002 1 297 . 33 CYS CB C 28.029 0.028 1 298 . 33 CYS HB2 H 2.585 0.000 2 299 . 33 CYS HB3 H 3.013 0.000 2 300 . 34 LEU H H 8.181 0.009 1 301 . 34 LEU N N 116.807 0.032 1 302 . 34 LEU CA C 55.187 0.031 1 303 . 34 LEU HA H 4.689 0.004 1 304 . 34 LEU CB C 44.271 0.029 1 305 . 34 LEU HB2 H 1.377 0.080 2 306 . 34 LEU HB3 H 1.839 0.007 2 307 . 34 LEU CG C 26.405 0.000 1 308 . 34 LEU CD1 C 25.120 0.030 1 309 . 34 LEU HD1 H 0.317 0.002 1 310 . 34 LEU CD2 C 22.176 0.018 1 311 . 34 LEU HD2 H 0.464 0.009 1 312 . 34 LEU HG H 1.715 0.008 1 313 . 35 ASN H H 8.103 0.005 1 314 . 35 ASN N N 120.612 0.001 1 315 . 35 ASN CA C 57.876 0.032 1 316 . 35 ASN HA H 4.738 0.003 1 317 . 35 ASN CB C 36.488 0.041 1 318 . 35 ASN HB2 H 2.805 0.007 2 319 . 35 ASN HB3 H 3.063 0.007 2 320 . 35 ASN ND2 N 110.642 0.004 1 321 . 35 ASN HD21 H 6.807 0.007 2 322 . 35 ASN HD22 H 7.514 0.004 2 323 . 36 PRO CA C 66.131 0.022 1 324 . 36 PRO HA H 4.262 0.003 1 325 . 36 PRO CB C 31.177 0.024 1 326 . 36 PRO HB2 H 1.409 0.003 2 327 . 36 PRO HB3 H 2.274 0.004 2 328 . 36 PRO CG C 28.164 0.019 1 329 . 36 PRO HG2 H 1.979 0.004 1 330 . 36 PRO HG3 H 1.979 0.004 1 331 . 36 PRO CD C 50.846 0.026 1 332 . 36 PRO HD2 H 3.693 0.005 2 333 . 36 PRO HD3 H 3.799 0.004 2 334 . 37 TYR H H 8.001 0.001 1 335 . 37 TYR N N 114.698 0.042 1 336 . 37 TYR CA C 59.353 0.036 1 337 . 37 TYR HA H 5.085 0.002 1 338 . 37 TYR CB C 36.024 0.014 1 339 . 37 TYR HB2 H 3.202 0.003 2 340 . 37 TYR HB3 H 3.726 0.001 2 341 . 37 TYR CD1 C 134.243 0.000 1 342 . 37 TYR HD1 H 7.568 0.009 1 343 . 37 TYR CD2 C 134.243 0.000 1 344 . 37 TYR HD2 H 7.568 0.009 1 345 . 37 TYR CE1 C 117.347 0.000 1 346 . 37 TYR HE1 H 6.807 0.006 1 347 . 37 TYR CE2 C 117.347 0.000 1 348 . 37 TYR HE2 H 6.807 0.006 1 349 . 38 ARG H H 7.926 0.012 1 350 . 38 ARG N N 115.722 0.025 1 351 . 38 ARG CA C 55.185 0.028 1 352 . 38 ARG HA H 4.859 0.003 1 353 . 38 ARG CB C 30.934 0.020 1 354 . 38 ARG HB2 H 1.875 0.006 2 355 . 38 ARG HB3 H 2.058 0.002 2 356 . 38 ARG CG C 27.317 0.049 1 357 . 38 ARG HG2 H 1.527 0.007 2 358 . 38 ARG HG3 H 1.843 0.003 2 359 . 38 ARG CD C 43.064 0.012 1 360 . 38 ARG HD2 H 2.649 0.009 2 361 . 38 ARG HD3 H 2.824 0.004 2 362 . 39 LYS H H 7.163 0.011 1 363 . 39 LYS N N 120.610 0.003 1 364 . 39 LYS CA C 55.167 0.027 1 365 . 39 LYS HA H 4.393 0.000 1 366 . 39 LYS CB C 32.144 0.000 1 367 . 39 LYS HB2 H 1.757 0.006 2 368 . 39 LYS HB3 H 2.042 0.005 2 369 . 39 LYS CG C 25.590 0.000 1 370 . 39 LYS HG2 H 1.552 0.004 2 371 . 39 LYS HG3 H 1.731 0.002 2 372 . 39 LYS CD C 28.745 0.000 1 373 . 39 LYS HD2 H 1.763 0.004 1 374 . 39 LYS HD3 H 1.763 0.004 1 375 . 39 LYS HE2 H 3.007 0.007 1 376 . 39 LYS HE3 H 3.007 0.007 1 377 . 40 PRO CA C 64.667 0.007 1 378 . 40 PRO HA H 4.281 0.000 1 379 . 40 PRO CB C 31.891 0.057 1 380 . 40 PRO HB2 H 1.992 0.005 2 381 . 40 PRO HB3 H 2.368 0.010 2 382 . 40 PRO CG C 27.528 0.009 1 383 . 40 PRO HG2 H 2.079 0.005 1 384 . 40 PRO HG3 H 2.079 0.005 1 385 . 40 PRO CD C 50.622 0.041 1 386 . 40 PRO HD2 H 3.792 0.010 2 387 . 40 PRO HD3 H 3.903 0.015 2 388 . 41 ASP H H 8.002 0.005 1 389 . 41 ASP N N 112.763 0.004 1 390 . 41 ASP CA C 52.505 0.043 1 391 . 41 ASP HA H 4.514 0.004 1 392 . 41 ASP CB C 39.646 0.036 1 393 . 41 ASP HB2 H 2.563 0.015 2 394 . 41 ASP HB3 H 2.827 0.005 2 395 . 42 CYS H H 7.544 0.009 1 396 . 42 CYS N N 121.670 0.002 1 397 . 42 CYS CA C 60.273 0.044 1 398 . 42 CYS HA H 4.160 0.006 1 399 . 42 CYS CB C 26.328 0.025 1 400 . 42 CYS HB2 H 2.668 0.005 2 401 . 42 CYS HB3 H 3.009 0.005 2 402 . 43 LYS H H 9.045 0.003 1 403 . 43 LYS N N 129.749 0.041 1 404 . 43 LYS CA C 57.168 0.022 1 405 . 43 LYS HA H 4.439 0.006 1 406 . 43 LYS CB C 34.115 0.034 1 407 . 43 LYS HB2 H 1.856 0.008 2 408 . 43 LYS HB3 H 2.081 0.003 2 409 . 43 LYS CG C 24.867 0.015 1 410 . 43 LYS HG2 H 1.555 0.010 2 411 . 43 LYS HG3 H 1.651 0.004 2 412 . 43 LYS CD C 28.722 0.037 1 413 . 43 LYS HD2 H 1.707 0.003 1 414 . 43 LYS HD3 H 1.707 0.003 1 415 . 43 LYS CE C 42.106 0.021 1 416 . 43 LYS HE2 H 3.069 0.016 1 417 . 43 LYS HE3 H 3.069 0.016 1 418 . 44 VAL H H 7.436 0.006 1 419 . 44 VAL N N 118.912 0.003 1 420 . 44 VAL CA C 61.419 0.018 1 421 . 44 VAL HA H 4.386 0.003 1 422 . 44 VAL CB C 35.138 0.041 1 423 . 44 VAL HB H 1.980 0.004 1 424 . 44 VAL CG1 C 21.157 0.043 1 425 . 44 VAL HG1 H 0.941 0.002 1 426 . 44 VAL CG2 C 21.178 0.046 1 427 . 44 VAL HG2 H 0.993 0.000 1 428 . 45 GLY H H 9.221 0.005 1 429 . 45 GLY N N 113.399 0.004 1 430 . 45 GLY CA C 46.471 0.012 1 431 . 45 GLY HA2 H 3.916 0.003 2 432 . 45 GLY HA3 H 3.154 0.002 2 433 . 46 ARG H H 7.405 0.011 1 434 . 46 ARG N N 114.905 0.039 1 435 . 46 ARG CA C 57.396 0.019 1 436 . 46 ARG HA H 4.818 0.009 1 437 . 46 ARG CB C 31.169 0.007 1 438 . 46 ARG HB2 H 1.606 0.006 2 439 . 46 ARG HB3 H 2.036 0.006 2 440 . 46 ARG CG C 28.013 0.003 1 441 . 46 ARG HG2 H 1.327 0.010 2 442 . 46 ARG HG3 H 1.814 0.011 2 443 . 46 ARG CD C 43.808 0.034 1 444 . 46 ARG HD2 H 3.325 0.031 2 445 . 46 ARG HD3 H 3.457 0.005 2 446 . 46 ARG NE N 111.695 0.000 1 447 . 46 ARG HE H 7.109 0.007 1 448 . 47 ILE H H 8.728 0.010 1 449 . 47 ILE N N 128.066 0.048 1 450 . 47 ILE CA C 60.843 0.057 1 451 . 47 ILE HA H 4.620 0.005 1 452 . 47 ILE CB C 39.916 0.019 1 453 . 47 ILE HB H 1.576 0.007 1 454 . 47 ILE CG2 C 19.041 0.022 1 455 . 47 ILE HG2 H 1.205 0.000 1 456 . 47 ILE CG1 C 26.839 0.048 1 457 . 47 ILE HG12 H 0.560 0.009 2 458 . 47 ILE HG13 H 2.196 0.007 2 459 . 47 ILE CD1 C 17.102 0.020 1 460 . 47 ILE HD1 H 0.900 0.007 1 461 . 48 THR H H 10.084 0.006 1 462 . 48 THR N N 118.913 0.003 1 463 . 48 THR CA C 64.178 0.025 1 464 . 48 THR HA H 4.271 0.003 1 465 . 48 THR CB C 70.198 0.052 1 466 . 48 THR HB H 4.431 0.005 1 467 . 48 THR CG2 C 22.194 0.002 1 468 . 48 THR HG2 H 1.336 0.004 1 469 . 49 THR H H 7.164 0.007 1 470 . 49 THR N N 108.326 0.033 1 471 . 49 THR CA C 59.135 0.034 1 472 . 49 THR HA H 5.034 0.006 1 473 . 49 THR CB C 73.412 0.001 1 474 . 49 THR HB H 4.722 0.004 1 475 . 49 THR CG2 C 21.705 0.000 1 476 . 49 THR HG2 H 1.314 0.000 1 477 . 50 THR CA C 65.668 0.031 1 478 . 50 THR HA H 4.037 0.000 1 479 . 50 THR CB C 68.371 0.056 1 480 . 50 THR HB H 4.218 0.003 1 481 . 50 THR CG2 C 22.655 0.000 1 482 . 50 THR HG2 H 1.331 0.011 1 483 . 51 GLU H H 8.934 0.012 1 484 . 51 GLU N N 122.516 0.003 1 485 . 51 GLU CA C 60.611 0.055 1 486 . 51 GLU HA H 4.051 0.005 1 487 . 51 GLU CB C 28.713 0.040 1 488 . 51 GLU HB2 H 2.055 0.002 2 489 . 51 GLU HB3 H 2.117 0.001 2 490 . 51 GLU CG C 36.962 0.045 1 491 . 51 GLU HG2 H 2.344 0.002 2 492 . 51 GLU HG3 H 2.491 0.003 2 493 . 52 ASP H H 8.183 0.008 1 494 . 52 ASP N N 121.473 0.035 1 495 . 52 ASP CA C 57.395 0.003 1 496 . 52 ASP HA H 4.445 0.009 1 497 . 52 ASP CB C 40.180 0.025 1 498 . 52 ASP HB2 H 2.699 0.016 2 499 . 52 ASP HB3 H 2.888 0.019 2 500 . 53 PHE H H 7.763 0.003 1 501 . 53 PHE N N 120.409 0.030 1 502 . 53 PHE CA C 62.221 0.039 1 503 . 53 PHE HA H 3.893 0.000 1 504 . 53 PHE CB C 39.421 0.010 1 505 . 53 PHE HB2 H 3.094 0.008 2 506 . 53 PHE HB3 H 3.584 0.006 2 507 . 53 PHE CD1 C 131.233 0.000 1 508 . 53 PHE HD1 H 7.066 0.000 1 509 . 53 PHE CD2 C 131.233 0.000 1 510 . 53 PHE HD2 H 7.066 0.000 1 511 . 53 PHE CE1 C 131.136 0.000 1 512 . 53 PHE HE1 H 7.243 0.011 1 513 . 53 PHE CE2 C 131.136 0.000 1 514 . 53 PHE HE2 H 7.243 0.011 1 515 . 53 PHE CZ C 130.747 0.000 1 516 . 53 PHE HZ H 7.508 0.006 1 517 . 54 LYS H H 8.554 0.007 1 518 . 54 LYS N N 117.652 0.024 1 519 . 54 LYS CA C 59.650 0.028 1 520 . 54 LYS HA H 3.820 0.005 1 521 . 54 LYS CB C 32.392 0.009 1 522 . 54 LYS HB2 H 1.913 0.002 2 523 . 54 LYS HB3 H 1.968 0.002 2 524 . 54 LYS CG C 25.851 0.031 1 525 . 54 LYS HG2 H 1.535 0.003 2 526 . 54 LYS HG3 H 1.840 0.003 2 527 . 54 LYS CD C 29.433 0.027 1 528 . 54 LYS HD2 H 1.745 0.001 1 529 . 54 LYS HD3 H 1.745 0.001 1 530 . 54 LYS CE C 41.862 0.019 1 531 . 54 LYS HE2 H 2.980 0.003 1 532 . 54 LYS HE3 H 2.980 0.003 1 533 . 55 HIS H H 8.083 0.006 1 534 . 55 HIS N N 118.925 0.031 1 535 . 55 HIS CA C 59.645 0.041 1 536 . 55 HIS HA H 4.245 0.003 1 537 . 55 HIS CB C 30.667 0.015 1 538 . 55 HIS HB2 H 3.327 0.003 2 539 . 55 HIS HB3 H 3.430 0.002 2 540 . 56 LEU H H 8.317 0.005 1 541 . 56 LEU N N 121.664 0.020 1 542 . 56 LEU CA C 57.644 0.033 1 543 . 56 LEU HA H 3.881 0.017 1 544 . 56 LEU CB C 40.907 0.013 1 545 . 56 LEU HB2 H 1.429 0.004 2 546 . 56 LEU HB3 H 1.525 0.000 2 547 . 56 LEU CG C 26.608 0.047 1 548 . 56 LEU CD1 C 25.126 0.027 1 549 . 56 LEU HD1 H 0.137 0.002 1 550 . 56 LEU CD2 C 21.928 0.021 1 551 . 56 LEU HD2 H 0.690 0.006 1 552 . 56 LEU HG H 1.143 0.004 1 553 . 57 ALA H H 8.500 0.004 1 554 . 57 ALA N N 119.989 0.035 1 555 . 57 ALA CA C 55.447 0.017 1 556 . 57 ALA HA H 3.577 0.004 1 557 . 57 ALA CB C 16.852 0.002 1 558 . 57 ALA HB H 1.064 0.007 1 559 . 58 ARG H H 7.703 0.007 1 560 . 58 ARG N N 119.337 0.003 1 561 . 58 ARG CA C 59.645 0.031 1 562 . 58 ARG HA H 4.010 0.007 1 563 . 58 ARG CB C 29.959 0.000 1 564 . 58 ARG HB2 H 1.903 0.007 1 565 . 58 ARG HB3 H 1.903 0.007 1 566 . 58 ARG CG C 27.532 0.000 1 567 . 58 ARG HG2 H 1.542 0.006 2 568 . 58 ARG HG3 H 1.731 0.005 2 569 . 58 ARG CD C 43.337 0.037 1 570 . 58 ARG HD2 H 3.214 0.003 1 571 . 58 ARG HD3 H 3.214 0.003 1 572 . 59 LYS H H 8.062 0.005 1 573 . 59 LYS N N 121.246 0.003 1 574 . 59 LYS CA C 59.392 0.059 1 575 . 59 LYS HA H 4.021 0.007 1 576 . 59 LYS CG C 27.480 0.000 1 577 . 60 LEU H H 8.955 0.005 1 578 . 60 LEU N N 119.336 0.003 1 579 . 60 LEU CA C 57.659 0.000 1 580 . 60 LEU HA H 4.065 0.013 1 581 . 60 LEU CB C 42.646 0.026 1 582 . 60 LEU HB2 H 1.113 0.005 2 583 . 60 LEU HB3 H 1.856 0.004 2 584 . 60 LEU CG C 26.898 0.016 1 585 . 60 LEU CD1 C 21.680 0.024 1 586 . 60 LEU HD1 H 0.284 0.003 1 587 . 60 LEU CD2 C 26.804 0.001 1 588 . 60 LEU HD2 H 0.549 0.004 1 589 . 60 LEU HG H 1.552 0.003 1 590 . 61 THR H H 7.976 0.003 1 591 . 61 THR N N 116.581 0.003 1 592 . 61 THR CA C 68.312 0.002 1 593 . 61 THR HA H 3.629 0.002 1 594 . 61 THR CB C 68.105 0.045 1 595 . 61 THR HB H 4.267 0.014 1 596 . 61 THR CG2 C 20.977 0.000 1 597 . 61 THR HG2 H 1.117 0.002 1 598 . 62 HIS H H 7.923 0.013 1 599 . 62 HIS N N 119.339 0.002 1 600 . 62 HIS CA C 59.854 0.042 1 601 . 62 HIS HA H 4.224 0.004 1 602 . 62 HIS CB C 30.253 0.051 1 603 . 62 HIS HB2 H 3.154 0.000 1 604 . 62 HIS HB3 H 3.154 0.000 1 605 . 63 GLY H H 8.428 0.005 1 606 . 63 GLY N N 106.614 0.004 1 607 . 63 GLY CA C 47.220 0.043 1 608 . 63 GLY HA2 H 3.994 0.003 2 609 . 63 GLY HA3 H 3.862 0.000 2 610 . 64 VAL H H 8.762 0.002 1 611 . 64 VAL N N 122.295 0.024 1 612 . 64 VAL CA C 66.616 0.000 1 613 . 64 VAL HA H 3.628 0.006 1 614 . 64 VAL CB C 31.656 0.000 1 615 . 64 VAL HB H 2.202 0.004 1 616 . 64 VAL CG1 C 22.919 0.021 1 617 . 64 VAL HG1 H 1.076 0.003 1 618 . 64 VAL CG2 C 21.405 0.000 1 619 . 64 VAL HG2 H 1.138 0.005 1 620 . 65 MET H H 8.221 0.021 1 621 . 65 MET N N 119.029 0.097 1 622 . 65 MET CA C 59.577 0.003 1 623 . 65 MET HA H 3.864 0.002 1 624 . 65 MET CB C 32.406 0.000 1 625 . 65 MET HB2 H 2.128 0.005 2 626 . 65 MET HB3 H 2.273 0.002 2 627 . 65 MET CG C 31.658 0.001 1 628 . 65 MET HG2 H 2.328 0.004 2 629 . 65 MET HG3 H 2.417 0.006 2 630 . 65 MET CE C 16.834 0.027 1 631 . 65 MET HE H 2.073 0.002 1 632 . 66 ASN H H 8.135 0.004 1 633 . 66 ASN N N 115.734 0.001 1 634 . 66 ASN CA C 55.942 0.041 1 635 . 66 ASN HA H 4.348 0.016 1 636 . 66 ASN CB C 37.950 0.027 1 637 . 66 ASN HB2 H 2.680 0.005 2 638 . 66 ASN HB3 H 2.774 0.002 2 639 . 66 ASN ND2 N 111.781 0.020 1 640 . 66 ASN HD21 H 6.607 0.003 2 641 . 66 ASN HD22 H 7.505 0.001 2 642 . 67 LYS H H 7.765 0.007 1 643 . 67 LYS N N 119.986 0.028 1 644 . 67 LYS CA C 59.375 0.000 1 645 . 67 LYS HA H 4.000 0.000 1 646 . 67 LYS HB2 H 1.924 0.000 1 647 . 67 LYS HB3 H 1.924 0.000 1 648 . 68 GLU H H 8.287 0.005 1 649 . 68 GLU N N 117.653 0.023 1 650 . 68 GLU CA C 58.147 0.018 1 651 . 68 GLU HA H 4.184 0.003 1 652 . 68 GLU CB C 28.955 0.040 1 653 . 68 GLU HB2 H 1.806 0.002 2 654 . 68 GLU HB3 H 1.966 0.008 2 655 . 68 GLU CG C 36.471 0.052 1 656 . 68 GLU HG2 H 2.181 0.005 2 657 . 68 GLU HG3 H 2.467 0.001 2 658 . 69 LEU H H 8.220 0.008 1 659 . 69 LEU N N 118.939 0.043 1 660 . 69 LEU CA C 57.148 0.000 1 661 . 69 LEU HA H 4.056 0.010 1 662 . 69 LEU CB C 41.871 0.025 1 663 . 69 LEU HB2 H 1.477 0.010 2 664 . 69 LEU HB3 H 1.812 0.006 2 665 . 69 LEU CG C 27.532 0.000 1 666 . 69 LEU CD1 C 24.132 0.039 1 667 . 69 LEU HD1 H 0.842 0.006 1 668 . 69 LEU CD2 C 25.364 0.027 1 669 . 69 LEU HD2 H 0.850 0.008 1 670 . 69 LEU HG H 1.653 0.002 1 671 . 70 LYS H H 7.330 0.005 1 672 . 70 LYS N N 118.064 0.003 1 673 . 70 LYS CA C 58.362 0.000 1 674 . 70 LYS HA H 3.950 0.003 1 675 . 70 LYS CB C 31.902 0.002 1 676 . 70 LYS HB2 H 1.603 0.007 1 677 . 70 LYS HB3 H 1.725 0.004 1 678 . 70 LYS CG C 24.880 0.022 1 679 . 70 LYS HG2 H 1.084 0.003 2 680 . 70 LYS HG3 H 1.319 0.006 2 681 . 70 LYS CD C 28.923 0.041 1 682 . 70 LYS HD2 H 1.563 0.004 1 683 . 70 LYS HD3 H 1.563 0.004 1 684 . 70 LYS CE C 41.852 0.000 1 685 . 70 LYS HE2 H 2.885 0.008 1 686 . 71 TYR H H 7.330 0.004 1 687 . 71 TYR N N 115.521 0.003 1 688 . 71 TYR CA C 57.875 0.038 1 689 . 71 TYR HA H 4.550 0.003 1 690 . 71 TYR CB C 38.666 0.035 1 691 . 71 TYR HB2 H 2.872 0.004 2 692 . 71 TYR HB3 H 3.308 0.003 2 693 . 71 TYR CD1 C 133.078 0.000 1 694 . 71 TYR HD1 H 7.233 0.003 1 695 . 71 TYR CD2 C 133.078 0.000 1 696 . 71 TYR HD2 H 7.233 0.003 1 697 . 71 TYR CE1 C 117.833 0.000 1 698 . 71 TYR HE1 H 6.807 0.002 1 699 . 71 TYR CE2 C 117.833 0.000 1 700 . 71 TYR HE2 H 6.807 0.002 1 701 . 72 CYS H H 7.480 0.008 1 702 . 72 CYS N N 118.701 0.002 1 703 . 72 CYS CA C 58.889 0.029 1 704 . 72 CYS HA H 4.441 0.006 1 705 . 72 CYS CB C 27.736 0.049 1 706 . 72 CYS HB2 H 2.830 0.011 2 707 . 72 CYS HB3 H 2.895 0.002 2 708 . 73 LYS H H 8.819 0.000 1 709 . 73 LYS N N 125.486 0.002 1 710 . 73 LYS CA C 58.588 0.039 1 711 . 73 LYS HA H 4.091 0.002 1 712 . 73 LYS CB C 32.396 0.009 1 713 . 73 LYS HB2 H 1.874 0.003 1 714 . 73 LYS HB3 H 1.874 0.003 1 715 . 73 LYS CG C 24.879 0.027 1 716 . 73 LYS HG2 H 1.443 0.001 2 717 . 73 LYS HG3 H 1.507 0.004 2 718 . 73 LYS CD C 28.906 0.000 1 719 . 73 LYS HD2 H 1.703 0.002 1 720 . 73 LYS HD3 H 1.703 0.002 1 721 . 73 LYS CE C 41.907 0.000 1 722 . 73 LYS HE2 H 2.996 0.018 1 723 . 74 ASN H H 7.919 0.006 1 724 . 74 ASN N N 115.753 0.039 1 725 . 74 ASN CA C 50.129 0.024 1 726 . 74 ASN HA H 5.099 0.000 1 727 . 74 ASN CB C 39.662 0.012 1 728 . 74 ASN HB2 H 2.636 0.000 2 729 . 74 ASN HB3 H 2.946 0.000 2 730 . 74 ASN ND2 N 114.240 0.000 1 731 . 74 ASN HD21 H 6.954 0.002 2 732 . 74 ASN HD22 H 7.827 0.001 2 733 . 75 PRO CA C 64.925 0.033 1 734 . 75 PRO HA H 4.150 0.000 1 735 . 75 PRO CB C 31.902 0.002 1 736 . 75 PRO HB2 H 1.904 0.006 2 737 . 75 PRO HB3 H 2.271 0.005 2 738 . 75 PRO CG C 27.355 0.057 1 739 . 75 PRO HG2 H 2.063 0.007 1 740 . 75 PRO HG3 H 2.063 0.007 1 741 . 75 PRO CD C 50.837 0.000 1 742 . 75 PRO HD2 H 3.799 0.002 2 743 . 75 PRO HD3 H 3.935 0.006 2 744 . 76 GLU H H 9.027 0.008 1 745 . 76 GLU N N 116.156 0.004 1 746 . 76 GLU CA C 58.848 0.000 1 747 . 76 GLU HA H 3.958 0.000 1 748 . 76 GLU CB C 28.745 0.000 1 749 . 76 GLU HB2 H 1.803 0.082 1 750 . 76 GLU HB3 H 1.803 0.082 1 751 . 77 ASP H H 7.930 0.006 1 752 . 77 ASP N N 118.292 0.035 1 753 . 77 ASP CA C 54.260 0.035 1 754 . 77 ASP HA H 4.585 0.010 1 755 . 77 ASP CB C 41.147 0.015 1 756 . 77 ASP HB2 H 2.674 0.006 2 757 . 77 ASP HB3 H 2.918 0.000 2 758 . 78 LEU H H 7.117 0.012 1 759 . 78 LEU N N 121.896 0.033 1 760 . 78 LEU CA C 56.196 0.042 1 761 . 78 LEU HA H 3.958 0.002 1 762 . 78 LEU CB C 42.136 0.033 1 763 . 78 LEU HB2 H 1.286 0.007 2 764 . 78 LEU HB3 H 1.442 0.007 2 765 . 78 LEU CG C 26.890 0.036 1 766 . 78 LEU CD1 C 23.897 0.007 1 767 . 78 LEU HD1 H 0.352 0.007 1 768 . 78 LEU CD2 C 25.104 0.000 1 769 . 78 LEU HD2 H 0.350 0.017 1 770 . 78 LEU HG H 1.143 0.004 1 771 . 79 GLU H H 8.274 0.006 1 772 . 79 GLU N N 124.002 0.002 1 773 . 79 GLU CA C 55.426 0.026 1 774 . 79 GLU HA H 4.658 0.000 1 775 . 79 GLU CB C 33.358 0.000 1 776 . 79 GLU HB2 H 1.983 0.008 2 777 . 79 GLU HB3 H 2.058 0.006 2 778 . 79 GLU CG C 36.271 0.000 1 779 . 79 GLU HG2 H 2.133 0.004 2 780 . 79 GLU HG3 H 2.283 0.005 2 781 . 80 CYS H H 9.788 0.009 1 782 . 80 CYS N N 129.092 0.002 1 783 . 80 CYS CA C 58.592 0.036 1 784 . 80 CYS HA H 4.304 0.005 1 785 . 80 CYS CB C 24.379 0.014 1 786 . 80 CYS HB2 H 2.098 0.000 2 787 . 80 CYS HB3 H 2.966 0.000 2 788 . 81 ASN H H 7.056 0.004 1 789 . 81 ASN N N 121.021 0.035 1 790 . 81 ASN CA C 51.308 0.020 1 791 . 81 ASN HA H 4.852 0.009 1 792 . 81 ASN CB C 39.435 0.027 1 793 . 81 ASN HB2 H 2.825 0.002 2 794 . 81 ASN HB3 H 3.376 0.005 2 795 . 81 ASN ND2 N 113.708 0.001 1 796 . 81 ASN HD21 H 7.196 0.002 2 797 . 81 ASN HD22 H 7.984 0.007 2 798 . 82 GLU H H 8.603 0.003 1 799 . 82 GLU N N 117.021 0.035 1 800 . 82 GLU CA C 59.900 0.013 1 801 . 82 GLU HA H 3.855 0.003 1 802 . 82 GLU CB C 29.175 0.040 1 803 . 82 GLU HB2 H 2.022 0.007 1 804 . 82 GLU HB3 H 2.022 0.007 1 805 . 82 GLU CG C 36.028 0.000 1 806 . 82 GLU HG2 H 2.327 0.007 1 807 . 82 GLU HG3 H 2.327 0.007 1 808 . 83 ASN H H 8.176 0.003 1 809 . 83 ASN N N 118.904 0.022 1 810 . 83 ASN CA C 56.661 0.002 1 811 . 83 ASN HA H 4.529 0.000 1 812 . 83 ASN CB C 38.411 0.036 1 813 . 83 ASN HB2 H 2.865 0.001 2 814 . 83 ASN HB3 H 2.905 0.000 2 815 . 83 ASN ND2 N 113.286 0.000 1 816 . 83 ASN HD21 H 7.012 0.001 2 817 . 83 ASN HD22 H 7.704 0.004 2 818 . 84 VAL H H 8.262 0.006 1 819 . 84 VAL N N 121.033 0.003 1 820 . 84 VAL CA C 66.130 0.000 1 821 . 84 VAL HA H 3.688 0.004 1 822 . 84 VAL CB C 32.159 0.006 1 823 . 84 VAL HB H 2.182 0.003 1 824 . 84 VAL CG1 C 21.965 0.033 1 825 . 84 VAL HG1 H 1.022 0.003 1 826 . 84 VAL CG2 C 22.919 0.022 1 827 . 84 VAL HG2 H 1.301 0.003 1 828 . 85 LYS H H 8.413 0.009 1 829 . 85 LYS N N 123.604 0.044 1 830 . 85 LYS CA C 61.037 0.003 1 831 . 85 LYS HA H 3.274 0.020 1 832 . 85 LYS CB C 31.903 0.003 1 833 . 85 LYS HB2 H 1.112 0.009 2 834 . 85 LYS HB3 H 1.490 0.005 2 835 . 85 LYS CG C 26.577 0.033 1 836 . 85 LYS HG2 H 5.385 0.004 2 837 . 85 LYS HG3 H 1.095 0.015 2 838 . 85 LYS CD C 29.446 0.041 1 839 . 85 LYS HD2 H 1.104 0.009 1 840 . 85 LYS HD3 H 1.104 0.009 1 841 . 85 LYS CE C 41.621 0.018 1 842 . 85 LYS HE2 H 2.378 0.004 2 843 . 85 LYS HE3 H 2.500 0.003 2 844 . 86 HIS H H 8.377 0.003 1 845 . 86 HIS N N 119.352 0.025 1 846 . 86 HIS CA C 60.360 0.043 1 847 . 86 HIS HA H 4.349 0.019 1 848 . 86 HIS CB C 30.015 0.056 1 849 . 86 HIS HB2 H 3.344 0.002 1 850 . 86 HIS HB3 H 3.344 0.002 1 851 . 87 LYS H H 8.125 0.006 1 852 . 87 LYS N N 117.445 0.034 1 853 . 87 LYS CA C 59.090 0.000 1 854 . 87 LYS HA H 4.058 0.009 1 855 . 87 LYS CB C 32.149 0.006 1 856 . 87 LYS HB2 H 2.001 0.003 1 857 . 87 LYS HB3 H 2.001 0.003 1 858 . 87 LYS CG C 24.879 0.022 1 859 . 87 LYS HG2 H 1.658 0.002 1 860 . 87 LYS HG3 H 1.658 0.002 1 861 . 87 LYS CD C 29.692 0.029 1 862 . 87 LYS HD2 H 1.768 0.004 1 863 . 87 LYS HD3 H 1.768 0.004 1 864 . 87 LYS CE C 41.621 0.018 1 865 . 87 LYS HE2 H 3.002 0.003 1 866 . 87 LYS HE3 H 3.002 0.003 1 867 . 88 THR H H 8.345 0.011 1 868 . 88 THR N N 118.913 0.002 1 869 . 88 THR CA C 68.072 0.002 1 870 . 88 THR HA H 3.992 0.004 1 871 . 88 THR CB C 68.117 0.043 1 872 . 88 THR HB H 4.519 0.003 1 873 . 88 THR CG2 C 21.484 0.040 1 874 . 88 THR HG2 H 1.471 0.000 1 875 . 89 LYS H H 8.814 0.009 1 876 . 89 LYS N N 123.593 0.035 1 877 . 89 LYS CA C 60.783 0.018 1 878 . 89 LYS HA H 4.096 0.006 1 879 . 89 LYS CB C 32.400 0.009 1 880 . 89 LYS HB2 H 2.180 0.003 2 881 . 89 LYS HB3 H 2.217 0.000 2 882 . 89 LYS CG C 25.347 0.000 1 883 . 89 LYS HG2 H 1.630 0.007 2 884 . 89 LYS HG3 H 1.687 0.003 2 885 . 89 LYS CD C 29.716 0.000 1 886 . 89 LYS HD2 H 1.889 0.004 1 887 . 89 LYS HD3 H 1.889 0.004 1 888 . 89 LYS CE C 41.907 0.000 1 889 . 89 LYS HE2 H 3.093 0.004 1 890 . 89 LYS HE3 H 3.093 0.004 1 891 . 90 GLU H H 7.712 0.009 1 892 . 90 GLU N N 117.849 0.012 1 893 . 90 GLU CA C 59.123 0.043 1 894 . 90 GLU HA H 4.064 0.009 1 895 . 90 GLU CB C 29.455 0.032 1 896 . 90 GLU HB2 H 2.021 0.002 2 897 . 90 GLU HB3 H 2.093 0.004 2 898 . 90 GLU CG C 36.225 0.056 1 899 . 90 GLU HG2 H 2.184 0.022 2 900 . 90 GLU HG3 H 2.252 0.003 2 901 . 91 TYR H H 8.128 0.009 1 902 . 91 TYR N N 121.244 0.007 1 903 . 91 TYR CA C 61.032 0.000 1 904 . 91 TYR HA H 4.300 0.004 1 905 . 91 TYR CB C 38.440 0.023 1 906 . 91 TYR HB2 H 3.327 0.007 1 907 . 91 TYR HB3 H 3.327 0.007 1 908 . 91 TYR CD1 C 132.690 0.000 1 909 . 91 TYR HD1 H 7.040 0.002 1 910 . 91 TYR CD2 C 132.690 0.000 1 911 . 91 TYR HD2 H 7.040 0.002 1 912 . 91 TYR CE1 C 117.833 0.000 1 913 . 91 TYR HE1 H 6.716 0.006 1 914 . 91 TYR CE2 C 117.833 0.000 1 915 . 91 TYR HE2 H 6.716 0.006 1 916 . 92 ILE H H 8.636 0.010 1 917 . 92 ILE N N 119.987 0.033 1 918 . 92 ILE CA C 65.898 0.011 1 919 . 92 ILE HA H 3.311 0.018 1 920 . 92 ILE CB C 37.917 0.035 1 921 . 92 ILE HB H 1.962 0.004 1 922 . 92 ILE CG2 C 16.873 0.027 1 923 . 92 ILE HG2 H 0.705 0.000 1 924 . 92 ILE CG1 C 30.426 0.019 1 925 . 92 ILE HG12 H 0.974 0.006 2 926 . 92 ILE HG13 H 2.116 0.004 2 927 . 92 ILE CD1 C 14.907 0.002 1 928 . 92 ILE HD1 H 0.870 0.002 1 929 . 93 LYS H H 7.891 0.011 1 930 . 93 LYS N N 118.913 0.003 1 931 . 93 LYS CA C 59.880 0.050 1 932 . 93 LYS HA H 4.056 0.004 1 933 . 93 LYS CB C 32.460 0.058 1 934 . 93 LYS HB2 H 1.913 0.001 2 935 . 93 LYS HB3 H 2.016 0.008 2 936 . 93 LYS HG2 H 1.662 0.000 1 937 . 93 LYS HG3 H 1.662 0.000 1 938 . 94 LYS H H 7.541 0.005 1 939 . 94 LYS N N 117.429 0.003 1 940 . 94 LYS CA C 59.063 0.000 1 941 . 94 LYS HA H 4.012 0.007 1 942 . 94 LYS CB C 32.402 0.000 1 943 . 94 LYS HB2 H 1.880 0.004 1 944 . 94 LYS HB3 H 1.880 0.004 1 945 . 95 TYR H H 8.569 0.003 1 946 . 95 TYR N N 123.148 0.019 1 947 . 95 TYR CA C 61.722 0.050 1 948 . 95 TYR HA H 3.754 0.012 1 949 . 95 TYR CB C 39.454 0.038 1 950 . 95 TYR HB2 H 2.537 0.000 2 951 . 95 TYR HB3 H 2.867 0.000 2 952 . 95 TYR CD1 C 133.369 0.000 1 953 . 95 TYR HD1 H 7.020 0.007 1 954 . 95 TYR CD2 C 133.369 0.000 1 955 . 95 TYR HD2 H 7.020 0.007 1 956 . 95 TYR CE1 C 118.221 0.000 1 957 . 95 TYR HE1 H 6.896 0.008 1 958 . 95 TYR CE2 C 118.221 0.000 1 959 . 95 TYR HE2 H 6.896 0.008 1 960 . 96 MET H H 8.215 0.004 1 961 . 96 MET N N 111.704 0.003 1 962 . 96 MET CA C 54.963 0.000 1 963 . 96 MET HA H 4.757 0.002 1 964 . 96 MET CB C 29.938 0.026 1 965 . 96 MET HB2 H 1.847 0.005 2 966 . 96 MET HB3 H 1.961 0.002 2 967 . 96 MET CG C 30.436 0.016 1 968 . 96 MET HG2 H 1.206 0.005 2 969 . 96 MET HG3 H 2.619 0.004 2 970 . 96 MET CE C 16.363 0.008 1 971 . 96 MET HE H 1.460 0.003 1 972 . 97 GLN H H 7.315 0.007 1 973 . 97 GLN N N 113.835 0.029 1 974 . 97 GLN CA C 57.146 0.023 1 975 . 97 GLN HA H 4.096 0.000 1 976 . 97 GLN CB C 28.455 0.049 1 977 . 97 GLN HB2 H 2.192 0.002 1 978 . 97 GLN HB3 H 2.192 0.002 1 979 . 97 GLN CG C 34.090 0.044 1 980 . 97 GLN HG2 H 2.515 0.004 2 981 . 97 GLN HG3 H 2.678 0.000 2 982 . 97 GLN NE2 N 111.164 0.000 1 983 . 97 GLN HE21 H 6.890 0.001 2 984 . 97 GLN HE22 H 7.420 0.000 2 985 . 98 LYS H H 7.136 0.006 1 986 . 98 LYS N N 116.157 0.003 1 987 . 98 LYS CA C 57.407 0.004 1 988 . 98 LYS HA H 4.049 0.007 1 989 . 98 LYS CB C 31.664 0.014 1 990 . 98 LYS HB2 H 1.401 0.000 1 991 . 98 LYS HB3 H 1.401 0.000 1 992 . 98 LYS CG C 23.405 0.000 1 993 . 98 LYS HG2 H 0.831 0.001 2 994 . 98 LYS HG3 H 1.122 0.002 2 995 . 98 LYS CD C 28.976 0.029 1 996 . 98 LYS HD2 H 1.312 0.000 1 997 . 98 LYS HD3 H 1.312 0.000 1 998 . 98 LYS CE C 41.854 0.000 1 999 . 98 LYS HE2 H 2.568 0.003 2 1000 . 98 LYS HE3 H 2.637 0.004 2 1001 . 99 PHE H H 7.328 0.008 1 1002 . 99 PHE N N 116.581 0.003 1 1003 . 99 PHE CA C 59.361 0.040 1 1004 . 99 PHE HA H 4.336 0.001 1 1005 . 99 PHE CB C 40.153 0.002 1 1006 . 99 PHE HB2 H 2.685 0.007 2 1007 . 99 PHE HB3 H 3.590 0.010 2 1008 . 99 PHE CD1 C 131.427 0.000 1 1009 . 99 PHE HD1 H 7.570 0.015 1 1010 . 99 PHE CD2 C 131.427 0.000 1 1011 . 99 PHE HD2 H 7.570 0.015 1 1012 . 99 PHE CE1 C 132.884 0.000 1 1013 . 99 PHE HE1 H 7.317 0.007 1 1014 . 99 PHE CE2 C 132.884 0.000 1 1015 . 99 PHE HE2 H 7.317 0.007 1 1016 . 99 PHE CZ C 129.679 0.000 1 1017 . 99 PHE HZ H 7.381 0.000 1 1018 . 100 GLY H H 7.702 0.001 1 1019 . 100 GLY N N 105.765 0.004 1 1020 . 100 GLY CA C 44.725 0.043 1 1021 . 100 GLY HA2 H 4.192 0.001 2 1022 . 100 GLY HA3 H 3.955 0.002 2 1023 . 101 ALA H H 8.761 0.003 1 1024 . 101 ALA N N 125.699 0.002 1 1025 . 101 ALA CA C 55.206 0.003 1 1026 . 101 ALA HA H 4.508 0.004 1 1027 . 101 ALA CB C 19.437 0.031 1 1028 . 101 ALA HB H 1.549 0.010 1 1029 . 102 VAL H H 7.733 0.005 1 1030 . 102 VAL N N 111.704 0.003 1 1031 . 102 VAL CA C 59.661 0.004 1 1032 . 102 VAL HA H 4.938 0.003 1 1033 . 102 VAL CB C 36.028 0.000 1 1034 . 102 VAL HB H 1.987 0.013 1 1035 . 102 VAL CG1 C 20.492 0.000 1 1036 . 102 VAL HG1 H 0.870 0.000 1 1037 . 102 VAL CG2 C 21.728 0.040 1 1038 . 102 VAL HG2 H 0.933 0.005 1 1039 . 103 TYR H H 9.279 0.008 1 1040 . 103 TYR N N 125.502 0.035 1 1041 . 103 TYR CA C 59.079 0.034 1 1042 . 103 TYR HA H 3.538 0.003 1 1043 . 103 TYR CB C 38.443 0.025 1 1044 . 103 TYR HB2 H 2.347 0.002 2 1045 . 103 TYR HB3 H 2.490 0.001 2 1046 . 103 TYR CD1 C 131.816 0.000 1 1047 . 103 TYR HD1 H 5.979 0.005 1 1048 . 103 TYR CD2 C 131.816 0.000 1 1049 . 103 TYR HD2 H 5.979 0.005 1 1050 . 103 TYR CE1 C 118.027 0.000 1 1051 . 103 TYR HE1 H 6.538 0.008 1 1052 . 103 TYR CE2 C 118.027 0.000 1 1053 . 103 TYR HE2 H 6.538 0.008 1 1054 . 104 LYS H H 5.717 0.003 1 1055 . 104 LYS N N 128.880 0.001 1 1056 . 104 LYS CA C 52.527 0.025 1 1057 . 104 LYS HA H 4.341 0.000 1 1058 . 104 LYS CB C 34.591 0.035 1 1059 . 104 LYS HB2 H 1.545 0.000 2 1060 . 104 LYS HB3 H 1.656 0.003 2 1061 . 104 LYS CG C 24.133 0.000 1 1062 . 104 LYS HG2 H 1.260 0.000 2 1063 . 104 LYS HG3 H 1.404 0.000 2 1064 . 104 LYS CD C 29.231 0.000 1 1065 . 104 LYS HD2 H 1.702 0.002 1 1066 . 104 LYS HD3 H 1.702 0.002 1 1067 . 104 LYS CE C 41.907 0.000 1 1068 . 104 LYS HE2 H 2.936 0.000 1 1069 . 105 PRO CA C 63.926 0.024 1 1070 . 105 PRO HA H 4.054 0.000 1 1071 . 105 PRO CB C 31.902 0.002 1 1072 . 105 PRO HB2 H 1.678 0.000 2 1073 . 105 PRO HB3 H 1.969 0.000 2 1074 . 105 PRO CG C 27.046 0.000 1 1075 . 105 PRO HG2 H 1.864 0.003 2 1076 . 105 PRO HG3 H 1.928 0.003 2 1077 . 105 PRO CD C 50.856 0.034 1 1078 . 105 PRO HD2 H 2.942 0.007 2 1079 . 105 PRO HD3 H 3.541 0.000 2 1080 . 106 LYS H H 8.273 0.007 1 1081 . 106 LYS N N 117.636 0.018 1 1082 . 106 LYS CA C 57.176 0.034 1 1083 . 106 LYS HA H 4.232 0.006 1 1084 . 106 LYS CB C 32.636 0.010 1 1085 . 106 LYS HB2 H 1.820 0.000 1 1086 . 106 LYS HB3 H 1.820 0.000 1 1087 . 106 LYS CG C 25.124 0.025 1 1088 . 106 LYS HG2 H 1.447 0.000 1 1089 . 106 LYS HG3 H 1.447 0.000 1 1090 . 106 LYS CD C 28.955 0.040 1 1091 . 106 LYS HD2 H 1.690 0.004 1 1092 . 106 LYS HD3 H 1.690 0.004 1 1093 . 106 LYS CE C 41.865 0.021 1 1094 . 106 LYS HE2 H 2.971 0.002 1 1095 . 106 LYS HE3 H 2.971 0.002 1 1096 . 107 GLU H H 8.001 0.004 1 1097 . 107 GLU N N 118.480 0.026 1 1098 . 107 GLU CA C 55.888 0.037 1 1099 . 107 GLU HA H 4.387 0.001 1 1100 . 107 GLU CB C 29.716 0.000 1 1101 . 107 GLU HB2 H 1.964 0.000 2 1102 . 107 GLU HB3 H 2.304 0.000 2 1103 . 107 GLU CG C 36.514 0.000 1 1104 . 107 GLU HG2 H 2.252 0.000 1 1105 . 107 GLU HG3 H 2.252 0.000 1 1106 . 108 ASP H H 7.948 0.013 1 1107 . 108 ASP N N 120.843 0.040 1 1108 . 108 ASP CA C 54.012 0.032 1 1109 . 108 ASP HA H 4.889 0.001 1 1110 . 108 ASP CB C 41.388 0.019 1 1111 . 108 ASP HB2 H 2.729 0.000 2 1112 . 108 ASP HB3 H 3.017 0.000 2 1113 . 109 THR H H 8.122 0.005 1 1114 . 109 THR N N 113.188 0.003 1 1115 . 109 THR CA C 61.433 0.033 1 1116 . 109 THR HA H 4.429 0.002 1 1117 . 109 THR CB C 69.950 0.046 1 1118 . 109 THR HB H 4.358 0.009 1 1119 . 109 THR CG2 C 21.420 0.021 1 1120 . 109 THR HG2 H 1.168 0.000 1 1121 . 110 GLU H H 8.423 0.004 1 1122 . 110 GLU N N 122.306 0.002 1 1123 . 110 GLU CA C 56.683 0.042 1 1124 . 110 GLU HA H 4.336 0.001 1 1125 . 110 GLU CB C 30.215 0.034 1 1126 . 110 GLU HB2 H 2.043 0.001 2 1127 . 110 GLU HB3 H 2.140 0.000 2 1128 . 110 GLU CG C 36.271 0.000 1 1129 . 110 GLU HG2 H 2.304 0.000 1 1130 . 110 GLU HG3 H 2.304 0.000 1 1131 . 111 LEU H H 8.392 0.010 1 1132 . 111 LEU N N 122.941 0.003 1 1133 . 111 LEU CA C 55.155 0.009 1 1134 . 111 LEU HA H 4.385 0.002 1 1135 . 111 LEU CB C 42.368 0.041 1 1136 . 111 LEU HB2 H 1.634 0.002 2 1137 . 111 LEU HB3 H 1.690 0.004 2 1138 . 111 LEU CG C 27.083 0.052 1 1139 . 111 LEU CD1 C 23.632 0.038 1 1140 . 111 LEU HD1 H 0.828 0.004 1 1141 . 111 LEU CD2 C 25.348 0.032 1 1142 . 111 LEU HD2 H 0.888 0.005 1 1143 . 111 LEU HG H 1.682 0.006 1 1144 . 112 GLU H H 7.929 0.011 1 1145 . 112 GLU N N 126.139 0.034 1 1146 . 112 GLU CA C 57.924 0.025 1 1147 . 112 GLU HA H 4.143 0.000 1 1148 . 112 GLU CB C 31.185 0.031 1 1149 . 112 GLU HB2 H 1.923 0.000 2 1150 . 112 GLU HB3 H 2.064 0.000 2 1151 . 112 GLU CG C 36.707 0.050 1 1152 . 112 GLU HG2 H 2.208 0.000 1 1153 . 112 GLU HG3 H 2.208 0.000 1 stop_ save_