data_4161 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Assignment of the DNA Binding Domain of Interferon Regulatory Factor-2 ; _BMRB_accession_number 4161 _BMRB_flat_file_name bmr4161.str _Entry_type original _Submission_date 1998-07-14 _Accession_date 1998-07-14 _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 Furui Junichi . . 2 Uegaki Koichi . . 3 Yamazaki Toshio . . 4 Shirakawa Masahiro . . 5 Harada Hisashi . . 6 Taniguchi Tadatugu . . 7 Kyogoku Yashimasa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 630 "13C chemical shifts" 432 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-03-21 original author . stop_ _Original_release_date 2000-03-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the IRF-2 DNA-binding domain: a novel subgroup of the winged helix-turn-helix family ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 98230747 _PubMed_ID 9562558 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Furui Junichi . . 2 Uegaki Koichi . . 3 Yamazaki Toshio . . 4 Shirakawa Masahiro . . 5 Harada Hisashi . . 6 Taniguchi Tadatugu . . 7 Kyogoku Yashimasa . . stop_ _Journal_abbreviation Structure _Journal_name_full Structure _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 491 _Page_last 500 _Year 1998 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_one _Saveframe_category citation _Citation_full ; Wishart, D. S., Bigam, C. G., Yao J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., Sykes, B. D., "1H, 13C and 15N Chemical Shift Referencing in Biomolecular NMR," J. Biomol. NMR 6, 135-140 (1995). ; _Citation_title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8589602 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wishart 'D S' S. . 2 Bigam 'C G' G. . 3 Yao J . . 4 Abildgaard F . . 5 Dyson 'H J' J. . 6 Oldfield E . . 7 Markley 'J L' L. . 8 Sykes 'B D' D. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _Journal_issue 2 _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 135 _Page_last 140 _Year 1995 _Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; save_ ################################## # Molecular system description # ################################## save_system_IRF-2(113) _Saveframe_category molecular_system _Mol_system_name 'IRF-2 DNA binding domain' _Abbreviation_common IRF-2(113) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IRF-2(113) $IRF-2(113) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_IRF-2(113) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'IRF-2 DNA binding domain' _Abbreviation_common IRF-2(113) _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; PVERMRMRPWLEEQINSNTI PGLKWLNKEKKIFQIPWMHA ARHGWDVEKDAPLFRNWAIH TGKHQPGIDKPDPKTWKANF RCAMNSLPDIEEVKDRSIKK GNNAFRVYRMLPA ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 VAL 3 GLU 4 ARG 5 MET 6 ARG 7 MET 8 ARG 9 PRO 10 TRP 11 LEU 12 GLU 13 GLU 14 GLN 15 ILE 16 ASN 17 SER 18 ASN 19 THR 20 ILE 21 PRO 22 GLY 23 LEU 24 LYS 25 TRP 26 LEU 27 ASN 28 LYS 29 GLU 30 LYS 31 LYS 32 ILE 33 PHE 34 GLN 35 ILE 36 PRO 37 TRP 38 MET 39 HIS 40 ALA 41 ALA 42 ARG 43 HIS 44 GLY 45 TRP 46 ASP 47 VAL 48 GLU 49 LYS 50 ASP 51 ALA 52 PRO 53 LEU 54 PHE 55 ARG 56 ASN 57 TRP 58 ALA 59 ILE 60 HIS 61 THR 62 GLY 63 LYS 64 HIS 65 GLN 66 PRO 67 GLY 68 ILE 69 ASP 70 LYS 71 PRO 72 ASP 73 PRO 74 LYS 75 THR 76 TRP 77 LYS 78 ALA 79 ASN 80 PHE 81 ARG 82 CYS 83 ALA 84 MET 85 ASN 86 SER 87 LEU 88 PRO 89 ASP 90 ILE 91 GLU 92 GLU 93 VAL 94 LYS 95 ASP 96 ARG 97 SER 98 ILE 99 LYS 100 LYS 101 GLY 102 ASN 103 ASN 104 ALA 105 PHE 106 ARG 107 VAL 108 TYR 109 ARG 110 MET 111 LEU 112 PRO 113 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-13 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 1IRF "Interferon Regulatory Factor-2 Dna Binding Domain, Nmr, Minimized Average Structure" 99.12 112 100.00 100.00 4.44e-76 PDB 1IRG "Interferon Regulatory Factor-2 Dna Binding Domain, Nmr, 20 Structures" 99.12 112 100.00 100.00 4.44e-76 PDB 2IRF "Crystal Structure Of An Irf-2DNA COMPLEX" 99.12 113 100.00 100.00 4.20e-76 DBJ BAE32998 "unnamed protein product [Mus musculus]" 99.12 349 100.00 100.00 7.88e-77 DBJ BAE34593 "unnamed protein product [Mus musculus]" 74.34 143 100.00 100.00 3.90e-56 DBJ BAG35793 "unnamed protein product [Homo sapiens]" 99.12 349 98.21 100.00 1.75e-76 DBJ BAG73302 "interferon regulatory factor 2 [synthetic construct]" 99.12 349 98.21 100.00 1.75e-76 EMBL CAA34073 "unnamed protein product [Homo sapiens]" 99.12 349 97.32 99.11 4.26e-75 EMBL CAD35751 "interferon responsive factor 2 [Bos taurus]" 63.72 258 98.61 100.00 3.33e-45 EMBL CAG33358 "IRF2 [Homo sapiens]" 99.12 349 98.21 100.00 1.75e-76 EMBL CAH91897 "hypothetical protein [Pongo abelii]" 99.12 349 98.21 100.00 1.87e-76 GB AAA39333 "interferon regulatory factor-2 [Mus musculus]" 99.12 349 100.00 100.00 7.88e-77 GB AAF34781 "interferon regulatory factor 2 [Ovis aries]" 99.12 349 97.32 99.11 1.04e-74 GB AAH06577 "Interferon regulatory factor 2 [Mus musculus]" 99.12 349 100.00 100.00 7.30e-77 GB AAH15803 "Interferon regulatory factor 2 [Homo sapiens]" 99.12 349 98.21 100.00 1.75e-76 GB AAI10667 "Interferon regulatory factor 2 [Mus musculus]" 99.12 349 99.11 100.00 1.24e-76 REF NP_001009740 "interferon regulatory factor 2 [Ovis aries]" 99.12 349 97.32 99.11 1.04e-74 REF NP_001040551 "interferon regulatory factor 2 [Rattus norvegicus]" 99.12 349 99.11 100.00 1.51e-76 REF NP_001127478 "interferon regulatory factor 2 [Pongo abelii]" 99.12 349 98.21 100.00 1.87e-76 REF NP_001129265 "interferon regulatory factor 2 [Macaca mulatta]" 99.12 349 98.21 100.00 1.72e-76 REF NP_001192722 "interferon regulatory factor 2 [Bos taurus]" 99.12 349 97.32 99.11 8.06e-75 SP P14316 "RecName: Full=Interferon regulatory factor 2; Short=IRF-2" 99.12 349 98.21 100.00 1.75e-76 SP P23906 "RecName: Full=Interferon regulatory factor 2; Short=IRF-2" 99.12 349 100.00 100.00 7.88e-77 SP Q8R4E0 "RecName: Full=Interferon regulatory factor 2; Short=IRF-2" 99.12 349 100.00 100.00 6.35e-77 TPG DAA14554 "TPA: interferon regulatory factor 2 [Bos taurus]" 99.12 349 97.32 99.11 8.06e-75 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $IRF-2(113) mouse 10090 Eukaryota Metazoa Mus musculus 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 $IRF-2(113) 'recombinant technology' E.coli Escherichia coli BL21(DE3) plasmid . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $IRF-2(113) . mM 0.5 1.5 '[U-13C; U-15N]' stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $IRF-2(113) . mM 0.5 1.0 [U-15N] stop_ save_ save_sample_three _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IRF-2(113) 1.0 mM '[2H; HD1, HE3, HZ2, HZ3, HH2]-Trp' $IRF-2(113) 1.0 mM '[2H; HD1, HD2, HE1, HE2, HZ]-Phe' stop_ save_ ############################ # Computer software used # ############################ save_software_one _Saveframe_category software _Name NMRPipe _Version . _Details . save_ save_software_two _Saveframe_category software _Name PIPP _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_two _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_three _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model JEOL _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_one save_ save_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_one save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_one save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_one save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_one save_ save_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label $sample_one save_ save_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label $sample_one save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_one save_ save_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_one save_ save_2D_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_one save_ save_2D_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_one save_ save_(HB)CB(CGCD)HD_12 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.6 0.2 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 _Indirect_shift_ratio_citation_label DSS C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.251449530 $citation_one DSS H 1 'methyl protons' ppm 0.00 . direct . . . 1.0 $citation_one DSS N 15 'methyl protons' ppm 0.00 internal indirect . . . 0.101329118 $citation_one stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one $sample_two $sample_three stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name IRF-2(113) _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 PRO HA H 4.43 0.02 1 2 . 1 PRO HB2 H 2.02 0.02 2 3 . 1 PRO HB3 H 2.45 0.02 2 4 . 1 PRO HG2 H 2.04 0.02 2 5 . 1 PRO HD2 H 3.39 0.02 2 6 . 1 PRO CA C 61.9 0.4 1 7 . 1 PRO CB C 32.5 0.4 1 8 . 1 PRO CG C 26.3 0.4 1 9 . 1 PRO CD C 49.0 0.4 1 10 . 2 VAL H H 8.54 0.02 1 11 . 2 VAL HA H 4.11 0.02 1 12 . 2 VAL HB H 2.04 0.02 1 13 . 2 VAL HG1 H 0.94 0.02 2 14 . 2 VAL C C 175.5 0.4 1 15 . 2 VAL CA C 62.2 0.4 1 16 . 2 VAL CB C 32.4 0.4 1 17 . 2 VAL CG1 C 20.8 0.4 2 18 . 2 VAL N N 120.0 0.2 1 19 . 3 GLU H H 8.60 0.02 1 20 . 3 GLU HA H 4.29 0.02 1 21 . 3 GLU HB2 H 1.96 0.02 2 22 . 3 GLU HB3 H 2.01 0.02 2 23 . 3 GLU HG2 H 2.27 0.02 2 24 . 3 GLU C C 176.1 0.4 1 25 . 3 GLU CA C 56.2 0.4 1 26 . 3 GLU CB C 29.8 0.4 1 27 . 3 GLU N N 125.9 0.2 1 28 . 4 ARG H H 8.43 0.02 1 29 . 4 ARG HA H 4.28 0.02 1 30 . 4 ARG HB2 H 1.71 0.02 2 31 . 4 ARG HG2 H 1.54 0.02 2 32 . 4 ARG HD2 H 2.95 0.02 2 33 . 4 ARG C C 175.1 0.4 1 34 . 4 ARG CA C 56.0 0.4 1 35 . 4 ARG CB C 30.1 0.4 1 36 . 4 ARG CD C 42.4 0.4 1 37 . 4 ARG N N 122.8 0.2 1 38 . 5 MET H H 8.61 0.02 1 39 . 5 MET HA H 4.44 0.02 1 40 . 5 MET HB2 H 2.10 0.02 2 41 . 5 MET HB3 H 2.14 0.02 2 42 . 5 MET HG2 H 2.64 0.02 2 43 . 5 MET HE H 2.02 0.02 1 44 . 5 MET C C 176.3 0.4 1 45 . 5 MET CA C 55.8 0.4 1 46 . 5 MET CB C 32.9 0.4 1 47 . 5 MET CG C 32.2 0.4 1 48 . 5 MET CE C 16.8 0.4 1 49 . 5 MET N N 121.0 0.2 1 50 . 6 ARG H H 8.48 0.02 1 51 . 6 ARG HA H 4.47 0.02 1 52 . 6 ARG HB2 H 1.87 0.02 2 53 . 6 ARG HB3 H 2.17 0.02 2 54 . 6 ARG HG2 H 1.75 0.02 2 55 . 6 ARG HG3 H 1.92 0.02 2 56 . 6 ARG HD2 H 3.32 0.02 2 57 . 6 ARG C C 176.1 0.4 1 58 . 6 ARG CA C 55.8 0.4 1 59 . 6 ARG CB C 30.4 0.4 1 60 . 6 ARG CG C 27.2 0.4 1 61 . 6 ARG CD C 43.2 0.4 1 62 . 6 ARG N N 122.7 0.2 1 63 . 7 MET H H 8.77 0.02 1 64 . 7 MET HA H 4.22 0.02 1 65 . 7 MET HB2 H 1.72 0.02 2 66 . 7 MET HG2 H 1.87 0.02 2 67 . 7 MET HG3 H 2.14 0.02 2 68 . 7 MET HE H 0.30 0.02 1 69 . 7 MET C C 176.2 0.4 1 70 . 7 MET CA C 59.5 0.4 1 71 . 7 MET CG C 32.5 0.4 1 72 . 7 MET CE C 18.0 0.4 1 73 . 7 MET N N 122.3 0.2 1 74 . 8 ARG H H 9.32 0.02 1 75 . 8 ARG HA H 4.06 0.02 1 76 . 8 ARG HB2 H 1.94 0.02 2 77 . 8 ARG HB3 H 2.11 0.02 2 78 . 8 ARG HG2 H 0.95 0.02 2 79 . 8 ARG HD2 H 3.21 0.02 2 80 . 8 ARG C C 174.1 0.4 1 81 . 8 ARG CA C 62.5 0.4 1 82 . 8 ARG CB C 27.2 0.4 1 83 . 8 ARG N N 118.6 0.2 1 84 . 9 PRO HA H 4.46 0.02 1 85 . 9 PRO HB2 H 2.05 0.02 2 86 . 9 PRO HB3 H 2.36 0.02 2 87 . 9 PRO HG2 H 2.12 0.02 2 88 . 9 PRO HG3 H 2.23 0.02 2 89 . 9 PRO HD2 H 3.59 0.02 2 90 . 9 PRO HD3 H 3.75 0.02 2 91 . 9 PRO C C 178.9 0.4 1 92 . 9 PRO CA C 65.5 0.4 1 93 . 9 PRO CB C 30.1 0.4 1 94 . 9 PRO CG C 27.9 0.4 1 95 . 9 PRO CD C 49.0 0.4 1 96 . 10 TRP H H 7.38 0.02 1 97 . 10 TRP HA H 4.15 0.02 1 98 . 10 TRP HB2 H 3.57 0.02 2 99 . 10 TRP HB3 H 3.12 0.02 2 100 . 10 TRP HD1 H 6.70 0.02 1 101 . 10 TRP HE1 H 10.15 0.02 1 102 . 10 TRP HE3 H 7.45 0.02 1 103 . 10 TRP HZ2 H 7.15 0.02 1 104 . 10 TRP HZ3 H 6.89 0.02 1 105 . 10 TRP HH2 H 7.37 0.02 1 106 . 10 TRP C C 177.8 0.4 1 107 . 10 TRP CA C 61.7 0.4 1 108 . 10 TRP CB C 28.4 0.4 1 109 . 10 TRP N N 120.0 0.2 1 110 . 10 TRP NE1 N 130.8 0.2 1 111 . 11 LEU H H 9.23 0.02 1 112 . 11 LEU HA H 3.39 0.02 1 113 . 11 LEU HB2 H 1.28 0.02 2 114 . 11 LEU HB3 H 1.75 0.02 2 115 . 11 LEU HG H 1.44 0.02 1 116 . 11 LEU HD2 H 0.79 0.02 2 117 . 11 LEU C C 179.1 0.4 1 118 . 11 LEU CA C 57.4 0.4 1 119 . 11 LEU CB C 42.0 0.4 1 120 . 11 LEU CG C 27.1 0.4 1 121 . 11 LEU CD2 C 24.6 0.4 2 122 . 11 LEU N N 121.8 0.2 1 123 . 12 GLU H H 8.20 0.02 1 124 . 12 GLU HA H 3.49 0.02 1 125 . 12 GLU HB2 H 2.15 0.02 2 126 . 12 GLU HB3 H 2.17 0.02 2 127 . 12 GLU HG2 H 2.23 0.02 2 128 . 12 GLU HG3 H 2.50 0.02 2 129 . 12 GLU C C 177.1 0.4 1 130 . 12 GLU CA C 60.9 0.4 1 131 . 12 GLU CB C 29.3 0.4 1 132 . 12 GLU CG C 37.8 0.4 1 133 . 12 GLU N N 118.1 0.2 1 134 . 13 GLU H H 7.41 0.02 1 135 . 13 GLU HA H 4.02 0.02 1 136 . 13 GLU HB2 H 1.97 0.02 2 137 . 13 GLU HB3 H 2.02 0.02 2 138 . 13 GLU HG2 H 2.08 0.02 2 139 . 13 GLU HG3 H 2.27 0.02 2 140 . 13 GLU C C 179.3 0.4 1 141 . 13 GLU CA C 59.3 0.4 1 142 . 13 GLU CB C 28.4 0.4 1 143 . 13 GLU CG C 35.8 0.4 1 144 . 13 GLU N N 117.5 0.2 1 145 . 14 GLN H H 7.77 0.02 1 146 . 14 GLN HA H 3.52 0.02 1 147 . 14 GLN HB2 H 1.38 0.02 2 148 . 14 GLN HB3 H 1.49 0.02 2 149 . 14 GLN HG2 H 0.37 0.02 2 150 . 14 GLN HG3 H 1.10 0.02 2 151 . 14 GLN HE21 H 6.39 0.02 2 152 . 14 GLN HE22 H 5.83 0.02 2 153 . 14 GLN C C 179.9 0.4 1 154 . 14 GLN CA C 57.4 0.4 1 155 . 14 GLN CB C 27.2 0.4 1 156 . 14 GLN CG C 31.0 0.4 1 157 . 14 GLN N N 118.4 0.2 1 158 . 14 GLN NE2 N 113.1 0.2 1 159 . 15 ILE H H 8.44 0.02 1 160 . 15 ILE HA H 2.94 0.02 1 161 . 15 ILE HB H 0.89 0.02 1 162 . 15 ILE HG12 H 1.12 0.02 2 163 . 15 ILE HG13 H -0.24 0.02 2 164 . 15 ILE HG2 H -0.67 0.02 1 165 . 15 ILE HD1 H -1.01 0.02 1 166 . 15 ILE C C 178.2 0.4 1 167 . 15 ILE CA C 65.9 0.4 1 168 . 15 ILE CB C 38.1 0.4 1 169 . 15 ILE CG1 C 28.0 0.4 1 170 . 15 ILE CG2 C 16.8 0.4 1 171 . 15 ILE CD1 C 13.2 0.4 1 172 . 15 ILE N N 122.4 0.2 1 173 . 16 ASN H H 8.27 0.02 1 174 . 16 ASN HA H 4.60 0.02 1 175 . 16 ASN HB2 H 2.87 0.02 2 176 . 16 ASN HD21 H 7.59 0.02 1 177 . 16 ASN HD22 H 7.59 0.02 1 178 . 16 ASN C C 176.7 0.4 1 179 . 16 ASN CA C 54.7 0.4 1 180 . 16 ASN CB C 38.1 0.4 1 181 . 16 ASN N N 116.9 0.2 1 182 . 16 ASN ND2 N 114.3 0.2 1 183 . 17 SER H H 7.74 0.02 1 184 . 17 SER HA H 4.19 0.02 1 185 . 17 SER HB2 H 3.92 0.02 2 186 . 17 SER HB3 H 4.00 0.02 2 187 . 17 SER C C 173.9 0.4 1 188 . 17 SER CA C 59.8 0.4 1 189 . 17 SER CB C 63.1 0.4 1 190 . 17 SER N N 113.4 0.2 1 191 . 18 ASN H H 7.58 0.02 1 192 . 18 ASN HA H 4.72 0.02 1 193 . 18 ASN HB2 H 2.82 0.02 2 194 . 18 ASN HB3 H 3.15 0.02 2 195 . 18 ASN HD21 H 7.60 0.02 2 196 . 18 ASN HD22 H 6.82 0.02 2 197 . 18 ASN C C 175.0 0.4 1 198 . 18 ASN CA C 54.7 0.4 1 199 . 18 ASN CB C 37.5 0.4 1 200 . 18 ASN N N 116.3 0.2 1 201 . 18 ASN ND2 N 113.1 0.2 1 202 . 19 THR H H 7.66 0.02 1 203 . 19 THR HA H 4.22 0.02 1 204 . 19 THR HB H 4.14 0.02 1 205 . 19 THR HG2 H 1.10 0.02 1 206 . 19 THR C C 174.7 0.4 1 207 . 19 THR CA C 62.4 0.4 1 208 . 19 THR CB C 70.2 0.4 1 209 . 19 THR CG2 C 22.2 0.4 1 210 . 19 THR N N 107.2 0.2 1 211 . 20 ILE H H 8.40 0.02 1 212 . 20 ILE HA H 4.60 0.02 1 213 . 20 ILE HB H 2.11 0.02 1 214 . 20 ILE HG12 H 1.10 0.02 2 215 . 20 ILE HG13 H 1.29 0.02 2 216 . 20 ILE HG2 H 0.73 0.02 1 217 . 20 ILE HD1 H 0.60 0.02 1 218 . 20 ILE C C 173.5 0.4 1 219 . 20 ILE CA C 56.4 0.4 1 220 . 20 ILE CB C 37.5 0.4 1 221 . 20 ILE CG1 C 26.3 0.4 1 222 . 20 ILE CG2 C 17.5 0.4 1 223 . 20 ILE CD1 C 11.7 0.4 1 224 . 20 ILE N N 124.3 0.2 1 225 . 21 PRO HA H 4.19 0.02 1 226 . 21 PRO HB2 H 1.85 0.02 2 227 . 21 PRO HB3 H 2.31 0.02 2 228 . 21 PRO HG2 H 1.91 0.02 2 229 . 21 PRO HD2 H 3.61 0.02 2 230 . 21 PRO HD3 H 4.05 0.02 2 231 . 21 PRO C C 177.1 0.4 1 232 . 21 PRO CA C 63.9 0.4 1 233 . 21 PRO CB C 31.7 0.4 1 234 . 21 PRO CD C 51.3 0.4 1 235 . 22 GLY H H 8.79 0.02 1 236 . 22 GLY HA2 H 3.50 0.02 2 237 . 22 GLY HA3 H 4.21 0.02 2 238 . 22 GLY C C 172.1 0.4 1 239 . 22 GLY CA C 45.2 0.4 1 240 . 22 GLY N N 112.1 0.2 1 241 . 23 LEU H H 7.73 0.02 1 242 . 23 LEU HA H 5.28 0.02 1 243 . 23 LEU HB2 H 0.75 0.02 2 244 . 23 LEU HB3 H 2.39 0.02 2 245 . 23 LEU HG H 2.08 0.02 1 246 . 23 LEU HD1 H 1.05 0.02 1 247 . 23 LEU HD2 H 0.59 0.02 1 248 . 23 LEU C C 173.8 0.4 1 249 . 23 LEU CA C 53.6 0.4 1 250 . 23 LEU CB C 41.3 0.4 1 251 . 23 LEU CG C 27.4 0.4 1 252 . 23 LEU CD1 C 23.7 0.4 1 253 . 23 LEU CD2 C 26.9 0.4 1 254 . 23 LEU N N 123.0 0.2 1 255 . 24 LYS H H 7.69 0.02 1 256 . 24 LYS HA H 4.79 0.02 1 257 . 24 LYS HB2 H 1.79 0.02 2 258 . 24 LYS HG2 H 0.94 0.02 2 259 . 24 LYS HG3 H 1.15 0.02 2 260 . 24 LYS HD2 H 1.53 0.02 2 261 . 24 LYS HE2 H 2.75 0.02 2 262 . 24 LYS C C 174.6 0.4 1 263 . 24 LYS CA C 54.2 0.4 1 264 . 24 LYS CB C 34.9 0.4 1 265 . 24 LYS CG C 22.6 0.4 1 266 . 24 LYS CD C 29.0 0.4 1 267 . 24 LYS CE C 41.4 0.4 1 268 . 24 LYS N N 120.8 0.2 1 269 . 25 TRP H H 8.68 0.02 1 270 . 25 TRP HA H 4.94 0.02 1 271 . 25 TRP HB2 H 2.96 0.02 2 272 . 25 TRP HB3 H 3.20 0.02 2 273 . 25 TRP HD1 H 7.46 0.02 1 274 . 25 TRP HE1 H 10.64 0.02 1 275 . 25 TRP HE3 H 7.75 0.02 1 276 . 25 TRP HZ2 H 7.40 0.02 1 277 . 25 TRP HZ3 H 6.84 0.02 1 278 . 25 TRP HH2 H 7.07 0.02 1 279 . 25 TRP C C 176.9 0.4 1 280 . 25 TRP CA C 56.9 0.4 1 281 . 25 TRP CB C 29.8 0.4 1 282 . 25 TRP N N 120.4 0.2 1 283 . 25 TRP NE1 N 130.9 0.2 1 284 . 26 LEU H H 9.58 0.02 1 285 . 26 LEU HA H 4.58 0.02 1 286 . 26 LEU HB2 H 1.42 0.02 2 287 . 26 LEU HB3 H 1.60 0.02 2 288 . 26 LEU HG H 1.59 0.02 1 289 . 26 LEU HD1 H 0.89 0.02 1 290 . 26 LEU HD2 H 0.82 0.02 1 291 . 26 LEU C C 177.6 0.4 1 292 . 26 LEU CA C 55.4 0.4 1 293 . 26 LEU CB C 42.5 0.4 1 294 . 26 LEU CG C 27.2 0.4 1 295 . 26 LEU CD1 C 26.2 0.4 1 296 . 26 LEU CD2 C 22.0 0.4 1 297 . 26 LEU N N 123.8 0.2 1 298 . 27 ASN H H 7.74 0.02 1 299 . 27 ASN HA H 4.69 0.02 1 300 . 27 ASN HB2 H 2.73 0.02 2 301 . 27 ASN HD21 H 7.13 0.02 2 302 . 27 ASN HD22 H 7.80 0.02 2 303 . 27 ASN C C 174.7 0.4 1 304 . 27 ASN CA C 53.0 0.4 1 305 . 27 ASN CB C 39.0 0.4 1 306 . 27 ASN N N 115.3 0.2 1 307 . 27 ASN ND2 N 112.7 0.2 1 308 . 28 LYS H H 9.27 0.02 1 309 . 28 LYS HA H 3.17 0.02 1 310 . 28 LYS HB2 H 1.37 0.02 2 311 . 28 LYS HB3 H 1.54 0.02 2 312 . 28 LYS HG2 H 0.00 0.02 2 313 . 28 LYS HG3 H 0.76 0.02 2 314 . 28 LYS HD2 H 1.35 0.02 2 315 . 28 LYS HE2 H 2.77 0.02 2 316 . 28 LYS HE3 H 2.83 0.02 2 317 . 28 LYS C C 177.7 0.4 1 318 . 28 LYS CA C 59.6 0.4 1 319 . 28 LYS CB C 32.5 0.4 1 320 . 28 LYS CG C 24.1 0.4 1 321 . 28 LYS CD C 29.0 0.4 1 322 . 28 LYS CE C 41.4 0.4 1 323 . 28 LYS N N 128.8 0.2 1 324 . 29 GLU H H 8.42 0.02 1 325 . 29 GLU HA H 3.84 0.02 1 326 . 29 GLU HB2 H 2.02 0.02 2 327 . 29 GLU HB3 H 2.12 0.02 2 328 . 29 GLU HG2 H 2.25 0.02 2 329 . 29 GLU C C 178.1 0.4 1 330 . 29 GLU CA C 59.6 0.4 1 331 . 29 GLU CB C 28.6 0.4 1 332 . 29 GLU CG C 36.4 0.4 1 333 . 29 GLU N N 120.6 0.2 1 334 . 30 LYS H H 7.44 0.02 1 335 . 30 LYS HA H 4.28 0.02 1 336 . 30 LYS HB2 H 1.28 0.02 2 337 . 30 LYS HB3 H 2.00 0.02 2 338 . 30 LYS HE2 H 2.95 0.02 2 339 . 30 LYS C C 173.8 0.4 1 340 . 30 LYS CA C 55.2 0.4 1 341 . 30 LYS CB C 33.1 0.4 1 342 . 30 LYS N N 115.7 0.2 1 343 . 31 LYS H H 7.64 0.02 1 344 . 31 LYS HA H 3.74 0.02 1 345 . 31 LYS HB2 H 1.98 0.02 2 346 . 31 LYS HB3 H 2.49 0.02 2 347 . 31 LYS HG2 H 0.91 0.02 2 348 . 31 LYS C C 174.8 0.4 1 349 . 31 LYS CA C 57.4 0.4 1 350 . 31 LYS CB C 29.5 0.4 1 351 . 31 LYS N N 116.0 0.2 1 352 . 32 ILE H H 8.27 0.02 1 353 . 32 ILE HA H 5.41 0.02 1 354 . 32 ILE HB H 1.65 0.02 1 355 . 32 ILE HG12 H 1.80 0.02 2 356 . 32 ILE HG2 H 0.92 0.02 1 357 . 32 ILE HD1 H 0.90 0.02 1 358 . 32 ILE C C 176.8 0.4 1 359 . 32 ILE CA C 60.4 0.4 1 360 . 32 ILE CB C 39.6 0.4 1 361 . 32 ILE CG1 C 27.5 0.4 1 362 . 32 ILE CG2 C 18.2 0.4 1 363 . 32 ILE CD1 C 13.3 0.4 1 364 . 32 ILE N N 118.0 0.2 1 365 . 33 PHE H H 9.99 0.02 1 366 . 33 PHE HA H 5.60 0.02 1 367 . 33 PHE HB2 H 2.68 0.02 2 368 . 33 PHE HB3 H 2.94 0.02 2 369 . 33 PHE HD1 H 7.07 0.02 3 370 . 33 PHE HE1 H 6.95 0.02 3 371 . 33 PHE HZ H 6.75 0.02 1 372 . 33 PHE C C 170.2 0.4 1 373 . 33 PHE CA C 55.2 0.4 1 374 . 33 PHE CB C 42.8 0.4 1 375 . 33 PHE N N 128.5 0.2 1 376 . 34 GLN H H 8.75 0.02 1 377 . 34 GLN HA H 5.62 0.02 1 378 . 34 GLN HB2 H 1.84 0.02 2 379 . 34 GLN HB3 H 1.96 0.02 2 380 . 34 GLN HG2 H 2.20 0.02 2 381 . 34 GLN HG3 H 2.40 0.02 2 382 . 34 GLN HE21 H 7.39 0.02 2 383 . 34 GLN HE22 H 6.00 0.02 2 384 . 34 GLN C C 173.4 0.4 1 385 . 34 GLN CA C 52.7 0.4 1 386 . 34 GLN CB C 33.2 0.4 1 387 . 34 GLN CG C 33.6 0.4 1 388 . 34 GLN N N 117.8 0.2 1 389 . 34 GLN NE2 N 111.1 0.2 1 390 . 35 ILE H H 9.05 0.02 1 391 . 35 ILE HA H 5.12 0.02 1 392 . 35 ILE HB H 1.92 0.02 1 393 . 35 ILE HG12 H 1.56 0.02 2 394 . 35 ILE HG13 H 1.77 0.02 2 395 . 35 ILE HG2 H 1.06 0.02 1 396 . 35 ILE HD1 H 1.10 0.02 1 397 . 35 ILE C C 173.4 0.4 1 398 . 35 ILE CA C 56.4 0.4 1 399 . 35 ILE CB C 42.4 0.4 1 400 . 35 ILE CG1 C 27.6 0.4 1 401 . 35 ILE CG2 C 16.2 0.4 1 402 . 35 ILE CD1 C 14.4 0.4 1 403 . 35 ILE N N 119.0 0.2 1 404 . 36 PRO HA H 4.44 0.02 1 405 . 36 PRO HB2 H 1.88 0.02 2 406 . 36 PRO HB3 H 2.09 0.02 2 407 . 36 PRO HG2 H 2.41 0.02 2 408 . 36 PRO HD2 H 3.60 0.02 2 409 . 36 PRO C C 176.5 0.4 1 410 . 36 PRO CA C 62.4 0.4 1 411 . 36 PRO CB C 32.0 0.4 1 412 . 36 PRO CG C 28.9 0.4 1 413 . 36 PRO CD C 51.1 0.4 1 414 . 37 TRP H H 8.44 0.02 1 415 . 37 TRP HA H 4.69 0.02 1 416 . 37 TRP HB2 H 3.02 0.02 2 417 . 37 TRP HB3 H 3.29 0.02 2 418 . 37 TRP HD1 H 7.05 0.02 1 419 . 37 TRP HE1 H 10.27 0.02 1 420 . 37 TRP HE3 H 7.70 0.02 1 421 . 37 TRP HZ2 H 7.53 0.02 1 422 . 37 TRP HZ3 H 7.14 0.02 1 423 . 37 TRP HH2 H 7.14 0.02 1 424 . 37 TRP CA C 56.8 0.4 1 425 . 37 TRP CB C 30.5 0.4 1 426 . 37 TRP N N 126.0 0.2 1 427 . 37 TRP NE1 N 129.7 0.2 1 428 . 38 MET H H 8.20 0.02 1 429 . 38 MET HA H 4.56 0.02 1 430 . 38 MET HB2 H 1.93 0.02 2 431 . 38 MET HB3 H 2.02 0.02 2 432 . 38 MET HG2 H 2.46 0.02 2 433 . 38 MET HE H 2.00 0.02 1 434 . 38 MET CA C 55.2 0.4 1 435 . 38 MET CB C 33.5 0.4 1 436 . 38 MET CG C 31.9 0.4 1 437 . 38 MET CE C 17.0 0.4 1 438 . 38 MET N N 120.7 0.2 1 439 . 39 HIS H H 8.36 0.02 1 440 . 39 HIS HA H 4.66 0.02 1 441 . 39 HIS HB2 H 3.18 0.02 2 442 . 39 HIS HB3 H 3.14 0.02 2 443 . 39 HIS HD2 H 7.21 0.02 1 444 . 39 HIS HE1 H 8.28 0.02 1 445 . 39 HIS CA C 55.5 0.4 1 446 . 39 HIS CB C 30.1 0.4 1 447 . 39 HIS CE1 C 129.9 0.4 1 448 . 39 HIS N N 122.6 0.2 1 449 . 40 ALA H H 8.44 0.02 1 450 . 40 ALA HA H 4.21 0.02 1 451 . 40 ALA HB H 1.27 0.02 1 452 . 40 ALA C C 176.6 0.4 1 453 . 40 ALA CA C 52.1 0.4 1 454 . 40 ALA CB C 19.1 0.4 1 455 . 40 ALA N N 125.9 0.2 1 456 . 41 ALA H H 8.32 0.02 1 457 . 41 ALA HA H 4.24 0.02 1 458 . 41 ALA HB H 1.28 0.02 1 459 . 41 ALA C C 177.2 0.4 1 460 . 41 ALA CA C 51.9 0.4 1 461 . 41 ALA CB C 19.0 0.4 1 462 . 41 ALA N N 124.1 0.2 1 463 . 42 ARG H H 8.32 0.02 1 464 . 42 ARG HA H 4.17 0.02 1 465 . 42 ARG HB2 H 1.64 0.02 2 466 . 42 ARG HG2 H 1.47 0.02 2 467 . 42 ARG HD2 H 3.05 0.02 2 468 . 42 ARG C C 175.7 0.4 1 469 . 42 ARG CA C 55.8 0.4 1 470 . 42 ARG CB C 30.5 0.4 1 471 . 42 ARG CD C 42.8 0.4 1 472 . 42 ARG N N 120.3 0.2 1 473 . 43 HIS H H 8.42 0.02 1 474 . 43 HIS HA H 4.57 0.02 1 475 . 43 HIS HB2 H 2.85 0.02 2 476 . 43 HIS HB3 H 2.93 0.02 2 477 . 43 HIS HD2 H 7.20 0.02 1 478 . 43 HIS HE1 H 8.44 0.02 1 479 . 43 HIS C C 174.9 0.4 1 480 . 43 HIS CA C 55.2 0.4 1 481 . 43 HIS CB C 29.1 0.4 1 482 . 43 HIS CE1 C 129.5 0.4 1 483 . 43 HIS N N 118.4 0.2 1 484 . 44 GLY H H 8.39 0.02 1 485 . 44 GLY HA2 H 3.73 0.02 2 486 . 44 GLY HA3 H 3.95 0.02 2 487 . 44 GLY C C 173.5 0.4 1 488 . 44 GLY CA C 45.3 0.4 1 489 . 44 GLY N N 110.4 0.2 1 490 . 45 TRP H H 7.87 0.02 1 491 . 45 TRP HA H 4.65 0.02 1 492 . 45 TRP HB2 H 3.22 0.02 2 493 . 45 TRP HB3 H 3.25 0.02 2 494 . 45 TRP HD1 H 7.22 0.02 1 495 . 45 TRP HE1 H 10.20 0.02 1 496 . 45 TRP HE3 H 7.59 0.02 1 497 . 45 TRP HZ2 H 7.37 0.02 1 498 . 45 TRP HZ3 H 7.12 0.02 1 499 . 45 TRP HH2 H 7.16 0.02 1 500 . 45 TRP C C 175.5 0.4 1 501 . 45 TRP CA C 56.8 0.4 1 502 . 45 TRP CB C 29.3 0.4 1 503 . 45 TRP N N 120.3 0.2 1 504 . 45 TRP NE1 N 130.1 0.2 1 505 . 46 ASP H H 8.25 0.02 1 506 . 46 ASP HA H 4.56 0.02 1 507 . 46 ASP HB2 H 2.46 0.02 2 508 . 46 ASP HB3 H 2.56 0.02 2 509 . 46 ASP C C 175.8 0.4 1 510 . 46 ASP CA C 53.7 0.4 1 511 . 46 ASP CB C 40.6 0.4 1 512 . 46 ASP N N 122.2 0.2 1 513 . 47 VAL H H 7.96 0.02 1 514 . 47 VAL HA H 3.98 0.02 1 515 . 47 VAL HB H 2.08 0.02 1 516 . 47 VAL HG1 H 0.91 0.02 2 517 . 47 VAL C C 175.8 0.4 1 518 . 47 VAL CA C 62.3 0.4 1 519 . 47 VAL CB C 32.4 0.4 1 520 . 47 VAL CG1 C 20.8 0.4 2 521 . 47 VAL N N 119.4 0.2 1 522 . 48 GLU H H 8.36 0.02 1 523 . 48 GLU HA H 4.27 0.02 1 524 . 48 GLU HB2 H 1.99 0.02 2 525 . 48 GLU HB3 H 2.10 0.02 2 526 . 48 GLU HG2 H 2.26 0.02 2 527 . 48 GLU C C 177.1 0.4 1 528 . 48 GLU CA C 56.6 0.4 1 529 . 48 GLU CB C 29.6 0.4 1 530 . 48 GLU N N 123.0 0.2 1 531 . 49 LYS H H 8.21 0.02 1 532 . 49 LYS HA H 4.14 0.02 1 533 . 49 LYS HB2 H 1.70 0.02 2 534 . 49 LYS HB3 H 1.75 0.02 2 535 . 49 LYS HG2 H 1.37 0.02 2 536 . 49 LYS HE2 H 2.95 0.02 2 537 . 49 LYS C C 175.9 0.4 1 538 . 49 LYS CA C 57.2 0.4 1 539 . 49 LYS CB C 32.6 0.4 1 540 . 49 LYS N N 121.5 0.2 1 541 . 50 ASP H H 8.39 0.02 1 542 . 50 ASP HA H 4.48 0.02 1 543 . 50 ASP HB2 H 2.51 0.02 2 544 . 50 ASP C C 175.0 0.4 1 545 . 50 ASP CA C 53.4 0.4 1 546 . 50 ASP CB C 40.0 0.4 1 547 . 50 ASP N N 117.0 0.2 1 548 . 51 ALA H H 7.79 0.02 1 549 . 51 ALA HA H 4.42 0.02 1 550 . 51 ALA HB H 1.45 0.02 1 551 . 51 ALA C C 175.0 0.4 1 552 . 51 ALA CA C 52.5 0.4 1 553 . 51 ALA CB C 18.0 0.4 1 554 . 51 ALA N N 123.4 0.2 1 555 . 52 PRO HA H 4.16 0.02 1 556 . 52 PRO HB2 H 1.67 0.02 2 557 . 52 PRO HB3 H 2.33 0.02 2 558 . 52 PRO HD2 H 3.56 0.02 2 559 . 52 PRO HD3 H 3.62 0.02 2 560 . 52 PRO C C 177.1 0.4 1 561 . 52 PRO CA C 65.3 0.4 1 562 . 52 PRO CB C 31.6 0.4 1 563 . 52 PRO CD C 50.7 0.4 1 564 . 53 LEU H H 7.75 0.02 1 565 . 53 LEU HA H 3.87 0.02 1 566 . 53 LEU HB2 H 0.88 0.02 2 567 . 53 LEU HB3 H 1.09 0.02 2 568 . 53 LEU HG H 0.97 0.02 1 569 . 53 LEU HD1 H 0.83 0.02 1 570 . 53 LEU HD2 H 0.60 0.02 1 571 . 53 LEU C C 178.1 0.4 1 572 . 53 LEU CA C 57.9 0.4 1 573 . 53 LEU CB C 41.9 0.4 1 574 . 53 LEU CG C 26.5 0.4 1 575 . 53 LEU CD1 C 23.9 0.4 1 576 . 53 LEU CD2 C 26.6 0.4 1 577 . 53 LEU N N 117.1 0.2 1 578 . 54 PHE H H 6.26 0.02 1 579 . 54 PHE HA H 4.30 0.02 1 580 . 54 PHE HB2 H 3.22 0.02 2 581 . 54 PHE HD1 H 6.89 0.02 3 582 . 54 PHE HE1 H 6.99 0.02 3 583 . 54 PHE C C 178.9 0.4 1 584 . 54 PHE CA C 57.1 0.4 1 585 . 54 PHE CB C 37.0 0.4 1 586 . 54 PHE N N 115.1 0.2 1 587 . 55 ARG H H 7.86 0.02 1 588 . 55 ARG HA H 2.87 0.02 1 589 . 55 ARG HB2 H 1.74 0.02 2 590 . 55 ARG HG2 H 1.55 0.02 2 591 . 55 ARG HD2 H 3.25 0.02 2 592 . 55 ARG C C 176.7 0.4 1 593 . 55 ARG CA C 58.8 0.4 1 594 . 55 ARG N N 122.5 0.2 1 595 . 56 ASN H H 8.82 0.02 1 596 . 56 ASN HA H 4.46 0.02 1 597 . 56 ASN HB2 H 3.17 0.02 2 598 . 56 ASN HD21 H 7.47 0.02 2 599 . 56 ASN HD22 H 7.08 0.02 2 600 . 56 ASN C C 178.7 0.4 1 601 . 56 ASN CA C 55.7 0.4 1 602 . 56 ASN CB C 32.6 0.4 1 603 . 56 ASN N N 118.3 0.2 1 604 . 56 ASN ND2 N 110.1 0.2 1 605 . 57 TRP H H 8.25 0.02 1 606 . 57 TRP HA H 3.99 0.02 1 607 . 57 TRP HB2 H 3.38 0.02 2 608 . 57 TRP HD1 H 7.44 0.02 1 609 . 57 TRP HE1 H 9.85 0.02 1 610 . 57 TRP HE3 H 4.89 0.02 1 611 . 57 TRP HZ2 H 7.25 0.02 1 612 . 57 TRP HZ3 H 6.13 0.02 1 613 . 57 TRP HH2 H 6.75 0.02 1 614 . 57 TRP C C 176.8 0.4 1 615 . 57 TRP CA C 59.5 0.4 1 616 . 57 TRP CB C 29.8 0.4 1 617 . 57 TRP N N 123.0 0.2 1 618 . 57 TRP NE1 N 128.0 0.2 1 619 . 58 ALA H H 7.38 0.02 1 620 . 58 ALA HA H 3.70 0.02 1 621 . 58 ALA HB H 0.68 0.02 1 622 . 58 ALA C C 179.0 0.4 1 623 . 58 ALA CA C 54.9 0.4 1 624 . 58 ALA CB C 16.9 0.4 1 625 . 58 ALA N N 123.6 0.2 1 626 . 59 ILE H H 8.14 0.02 1 627 . 59 ILE HA H 4.08 0.02 1 628 . 59 ILE HB H 1.82 0.02 1 629 . 59 ILE HG12 H 1.72 0.02 2 630 . 59 ILE HG2 H 0.96 0.02 1 631 . 59 ILE HD1 H 0.88 0.02 1 632 . 59 ILE C C 179.7 0.4 1 633 . 59 ILE CA C 64.5 0.4 1 634 . 59 ILE CB C 38.7 0.4 1 635 . 59 ILE CG1 C 29.3 0.4 1 636 . 59 ILE CG2 C 16.8 0.4 1 637 . 59 ILE CD1 C 13.5 0.4 1 638 . 59 ILE N N 118.5 0.2 1 639 . 60 HIS H H 8.36 0.02 1 640 . 60 HIS HA H 4.20 0.02 1 641 . 60 HIS HB2 H 2.53 0.02 2 642 . 60 HIS HB3 H 3.15 0.02 2 643 . 60 HIS HD2 H 5.99 0.02 1 644 . 60 HIS HE1 H 8.46 0.02 1 645 . 60 HIS C C 175.6 0.4 1 646 . 60 HIS CA C 59.0 0.4 1 647 . 60 HIS CB C 29.8 0.4 1 648 . 60 HIS CD2 C 112.8 0.4 1 649 . 60 HIS CE1 C 130.6 0.4 1 650 . 60 HIS N N 121.4 0.2 1 651 . 61 THR H H 7.23 0.02 1 652 . 61 THR HA H 3.62 0.02 1 653 . 61 THR HB H 3.94 0.02 1 654 . 61 THR HG2 H -0.18 0.02 1 655 . 61 THR C C 174.6 0.4 1 656 . 61 THR CA C 61.0 0.4 1 657 . 61 THR CB C 69.9 0.4 1 658 . 61 THR CG2 C 20.8 0.4 1 659 . 61 THR N N 103.1 0.2 1 660 . 62 GLY H H 7.43 0.02 1 661 . 62 GLY HA2 H 3.73 0.02 2 662 . 62 GLY HA3 H 3.93 0.02 2 663 . 62 GLY C C 173.9 0.4 1 664 . 62 GLY CA C 45.4 0.4 1 665 . 62 GLY N N 109.1 0.2 1 666 . 63 LYS H H 7.98 0.02 1 667 . 63 LYS HA H 4.27 0.02 1 668 . 63 LYS HB2 H 1.58 0.02 2 669 . 63 LYS HB3 H 1.95 0.02 2 670 . 63 LYS HG2 H 1.22 0.02 2 671 . 63 LYS HG3 H 1.30 0.02 2 672 . 63 LYS HD2 H 1.51 0.02 2 673 . 63 LYS HE2 H 2.97 0.02 2 674 . 63 LYS HE3 H 3.14 0.02 2 675 . 63 LYS C C 175.6 0.4 1 676 . 63 LYS CA C 55.3 0.4 1 677 . 63 LYS CB C 31.9 0.4 1 678 . 63 LYS N N 118.7 0.2 1 679 . 64 HIS H H 7.07 0.02 1 680 . 64 HIS HA H 5.09 0.02 1 681 . 64 HIS HB2 H 2.27 0.02 2 682 . 64 HIS HB3 H 2.73 0.02 2 683 . 64 HIS HD2 H 6.22 0.02 1 684 . 64 HIS HE1 H 7.74 0.02 1 685 . 64 HIS C C 172.9 0.4 1 686 . 64 HIS CA C 55.3 0.4 1 687 . 64 HIS CB C 33.1 0.4 1 688 . 64 HIS CE1 C 131.6 0.4 1 689 . 64 HIS N N 117.4 0.2 1 690 . 65 GLN H H 9.53 0.02 1 691 . 65 GLN HA H 4.58 0.02 1 692 . 65 GLN HB2 H 1.80 0.02 2 693 . 65 GLN HG2 H 2.04 0.02 2 694 . 65 GLN HG3 H 2.16 0.02 2 695 . 65 GLN HE21 H 7.64 0.02 2 696 . 65 GLN HE22 H 6.74 0.02 2 697 . 65 GLN C C 172.0 0.4 1 698 . 65 GLN CA C 51.4 0.4 1 699 . 65 GLN CB C 29.8 0.4 1 700 . 65 GLN CG C 33.5 0.4 1 701 . 65 GLN N N 128.8 0.2 1 702 . 65 GLN NE2 N 112.1 0.2 1 703 . 66 PRO HA H 4.05 0.02 1 704 . 66 PRO HB2 H 1.87 0.02 2 705 . 66 PRO HB3 H 2.28 0.02 2 706 . 66 PRO HD2 H 3.57 0.02 2 707 . 66 PRO HD3 H 3.67 0.02 2 708 . 66 PRO CA C 63.6 0.4 1 709 . 66 PRO CB C 31.8 0.4 1 710 . 66 PRO CD C 50.7 0.4 1 711 . 67 GLY H H 9.13 0.02 1 712 . 67 GLY HA2 H 3.63 0.02 2 713 . 67 GLY HA3 H 4.24 0.02 2 714 . 67 GLY C C 173.2 0.4 1 715 . 67 GLY CA C 45.1 0.4 1 716 . 67 GLY N N 114.2 0.2 1 717 . 68 ILE H H 7.77 0.02 1 718 . 68 ILE HA H 4.14 0.02 1 719 . 68 ILE HB H 1.68 0.02 1 720 . 68 ILE HG12 H 1.02 0.02 2 721 . 68 ILE HG13 H 1.29 0.02 2 722 . 68 ILE HG2 H 0.86 0.02 1 723 . 68 ILE HD1 H 0.72 0.02 1 724 . 68 ILE C C 175.6 0.4 1 725 . 68 ILE CA C 61.7 0.4 1 726 . 68 ILE CB C 39.0 0.4 1 727 . 68 ILE CG1 C 26.9 0.4 1 728 . 68 ILE CG2 C 17.4 0.4 1 729 . 68 ILE CD1 C 11.6 0.4 1 730 . 68 ILE N N 120.7 0.2 1 731 . 69 ASP H H 7.86 0.02 1 732 . 69 ASP HA H 4.82 0.02 1 733 . 69 ASP HB2 H 2.69 0.02 2 734 . 69 ASP HB3 H 2.87 0.02 2 735 . 69 ASP C C 175.5 0.4 1 736 . 69 ASP CA C 53.6 0.4 1 737 . 69 ASP CB C 42.9 0.4 1 738 . 69 ASP N N 118.9 0.2 1 739 . 70 LYS H H 8.74 0.02 1 740 . 70 LYS HA H 4.61 0.02 1 741 . 70 LYS HB2 H 1.82 0.02 2 742 . 70 LYS HG2 H 1.55 0.02 2 743 . 70 LYS HD2 H 1.69 0.02 2 744 . 70 LYS HE2 H 3.03 0.02 2 745 . 70 LYS C C 175.3 0.4 1 746 . 70 LYS CA C 54.3 0.4 1 747 . 70 LYS CB C 32.0 0.4 1 748 . 70 LYS CG C 24.1 0.4 1 749 . 70 LYS CD C 28.8 0.4 1 750 . 70 LYS CE C 42.8 0.4 1 751 . 70 LYS N N 123.4 0.2 1 752 . 71 PRO HA H 4.10 0.02 1 753 . 71 PRO HB2 H 1.73 0.02 2 754 . 71 PRO HB3 H 2.27 0.02 2 755 . 71 PRO HG2 H 2.20 0.02 2 756 . 71 PRO HD2 H 3.72 0.02 2 757 . 71 PRO HD3 H 4.14 0.02 2 758 . 71 PRO CA C 63.3 0.4 1 759 . 71 PRO CB C 32.2 0.4 1 760 . 71 PRO CG C 27.5 0.4 1 761 . 71 PRO CD C 50.6 0.4 1 762 . 72 ASP HA H 4.52 0.02 1 763 . 72 ASP HB2 H 2.18 0.02 2 764 . 72 ASP HB3 H 2.36 0.02 2 765 . 72 ASP CA C 50.1 0.4 1 766 . 72 ASP CB C 39.5 0.4 1 767 . 73 PRO HA H 3.70 0.02 1 768 . 73 PRO HB2 H 1.82 0.02 2 769 . 73 PRO HB3 H 2.17 0.02 2 770 . 73 PRO HG2 H 1.65 0.02 2 771 . 73 PRO HG3 H 1.82 0.02 2 772 . 73 PRO HD2 H 2.61 0.02 2 773 . 73 PRO HD3 H 3.42 0.02 2 774 . 73 PRO C C 178.2 0.4 1 775 . 73 PRO CA C 64.5 0.4 1 776 . 73 PRO CB C 31.4 0.4 1 777 . 73 PRO CG C 27.0 0.4 1 778 . 73 PRO CD C 49.6 0.4 1 779 . 74 LYS H H 8.24 0.02 1 780 . 74 LYS HA H 3.85 0.02 1 781 . 74 LYS HB2 H 1.37 0.02 2 782 . 74 LYS HB3 H 1.71 0.02 2 783 . 74 LYS HE2 H 3.80 0.02 2 784 . 74 LYS C C 179.3 0.4 1 785 . 74 LYS CA C 59.6 0.4 1 786 . 74 LYS CB C 31.5 0.4 1 787 . 74 LYS N N 119.1 0.2 1 788 . 75 THR H H 6.94 0.02 1 789 . 75 THR HA H 3.92 0.02 1 790 . 75 THR HB H 3.78 0.02 1 791 . 75 THR HG2 H 1.27 0.02 1 792 . 75 THR C C 175.8 0.4 1 793 . 75 THR CA C 65.5 0.4 1 794 . 75 THR CB C 67.1 0.4 1 795 . 75 THR CG2 C 22.5 0.4 1 796 . 75 THR N N 119.2 0.2 1 797 . 76 TRP H H 8.14 0.02 1 798 . 76 TRP HA H 4.73 0.02 1 799 . 76 TRP HB2 H 3.10 0.02 2 800 . 76 TRP HB3 H 3.33 0.02 2 801 . 76 TRP HD1 H 7.03 0.02 1 802 . 76 TRP HE1 H 10.22 0.02 1 803 . 76 TRP HE3 H 7.63 0.02 1 804 . 76 TRP HZ2 H 6.20 0.02 1 805 . 76 TRP HZ3 H 7.13 0.02 1 806 . 76 TRP HH2 H 6.71 0.02 1 807 . 76 TRP C C 174.5 0.4 1 808 . 76 TRP CA C 57.1 0.4 1 809 . 76 TRP CB C 28.6 0.4 1 810 . 76 TRP N N 121.4 0.2 1 811 . 76 TRP NE1 N 128.2 0.2 1 812 . 77 LYS H H 8.27 0.02 1 813 . 77 LYS HA H 3.11 0.02 1 814 . 77 LYS HB2 H 1.41 0.02 2 815 . 77 LYS HB3 H 1.66 0.02 2 816 . 77 LYS HE2 H 2.82 0.02 2 817 . 77 LYS C C 176.4 0.4 1 818 . 77 LYS CA C 59.7 0.4 1 819 . 77 LYS CB C 31.9 0.4 1 820 . 77 LYS N N 122.0 0.2 1 821 . 78 ALA H H 7.48 0.02 1 822 . 78 ALA HA H 4.07 0.02 1 823 . 78 ALA HB H 1.52 0.02 1 824 . 78 ALA C C 179.7 0.4 1 825 . 78 ALA CA C 55.2 0.4 1 826 . 78 ALA CB C 17.7 0.4 1 827 . 78 ALA N N 121.8 0.2 1 828 . 79 ASN H H 8.96 0.02 1 829 . 79 ASN HA H 4.54 0.02 1 830 . 79 ASN HB2 H 2.92 0.02 2 831 . 79 ASN HB3 H 3.10 0.02 2 832 . 79 ASN HD21 H 8.09 0.02 2 833 . 79 ASN HD22 H 7.11 0.02 2 834 . 79 ASN C C 178.1 0.4 1 835 . 79 ASN CA C 55.4 0.4 1 836 . 79 ASN CB C 37.8 0.4 1 837 . 79 ASN N N 117.0 0.2 1 838 . 79 ASN ND2 N 111.6 0.2 1 839 . 80 PHE H H 8.20 0.02 1 840 . 80 PHE HA H 3.80 0.02 1 841 . 80 PHE HB2 H 3.18 0.02 2 842 . 80 PHE HB3 H 3.39 0.02 2 843 . 80 PHE HD1 H 6.94 0.02 3 844 . 80 PHE HE1 H 7.20 0.02 3 845 . 80 PHE HZ H 7.13 0.02 1 846 . 80 PHE C C 175.8 0.4 1 847 . 80 PHE CA C 61.8 0.4 1 848 . 80 PHE CB C 39.7 0.4 1 849 . 80 PHE N N 122.2 0.2 1 850 . 81 ARG H H 8.41 0.02 1 851 . 81 ARG HA H 3.78 0.02 1 852 . 81 ARG HB2 H 1.93 0.02 2 853 . 81 ARG HB3 H 1.98 0.02 2 854 . 81 ARG HG2 H 1.75 0.02 2 855 . 81 ARG HD2 H 2.99 0.02 2 856 . 81 ARG C C 177.8 0.4 1 857 . 81 ARG CA C 60.0 0.4 1 858 . 81 ARG CB C 29.4 0.4 1 859 . 81 ARG N N 118.7 0.2 1 860 . 82 CYS H H 8.13 0.02 1 861 . 82 CYS HA H 4.16 0.02 1 862 . 82 CYS HB2 H 3.03 0.02 2 863 . 82 CYS C C 174.8 0.4 1 864 . 82 CYS CA C 62.3 0.4 1 865 . 82 CYS CB C 26.2 0.4 1 866 . 82 CYS N N 117.0 0.2 1 867 . 83 ALA H H 7.70 0.02 1 868 . 83 ALA HA H 4.09 0.02 1 869 . 83 ALA HB H 1.38 0.02 1 870 . 83 ALA C C 179.8 0.4 1 871 . 83 ALA CA C 54.8 0.4 1 872 . 83 ALA CB C 17.6 0.4 1 873 . 83 ALA N N 122.9 0.2 1 874 . 84 MET H H 8.05 0.02 1 875 . 84 MET HA H 3.92 0.02 1 876 . 84 MET HB2 H 1.62 0.02 2 877 . 84 MET HB3 H 1.81 0.02 2 878 . 84 MET HG2 H 1.98 0.02 2 879 . 84 MET HG3 H 2.11 0.02 2 880 . 84 MET HE H 1.38 0.02 1 881 . 84 MET C C 178.1 0.4 1 882 . 84 MET CA C 57.5 0.4 1 883 . 84 MET CB C 31.7 0.4 1 884 . 84 MET CG C 32.9 0.4 1 885 . 84 MET CE C 16.9 0.4 1 886 . 84 MET N N 117.7 0.2 1 887 . 85 ASN H H 8.01 0.02 1 888 . 85 ASN HA H 4.64 0.02 1 889 . 85 ASN HB2 H 2.93 0.02 2 890 . 85 ASN HD21 H 7.63 0.02 2 891 . 85 ASN HD22 H 6.79 0.02 2 892 . 85 ASN C C 175.6 0.4 1 893 . 85 ASN CA C 54.4 0.4 1 894 . 85 ASN CB C 38.6 0.4 1 895 . 85 ASN N N 115.6 0.2 1 896 . 85 ASN ND2 N 111.5 0.2 1 897 . 86 SER H H 7.53 0.02 1 898 . 86 SER HA H 4.59 0.02 1 899 . 86 SER HB2 H 4.02 0.02 2 900 . 86 SER C C 173.6 0.4 1 901 . 86 SER CA C 58.3 0.4 1 902 . 86 SER CB C 64.0 0.4 1 903 . 86 SER N N 113.1 0.2 1 904 . 87 LEU H H 7.48 0.02 1 905 . 87 LEU HA H 4.72 0.02 1 906 . 87 LEU HB2 H 1.77 0.02 2 907 . 87 LEU HB3 H 1.97 0.02 2 908 . 87 LEU HG H 2.02 0.02 1 909 . 87 LEU HD1 H 0.96 0.02 1 910 . 87 LEU HD2 H 0.97 0.02 1 911 . 87 LEU C C 175.7 0.4 1 912 . 87 LEU CA C 52.6 0.4 1 913 . 87 LEU CB C 41.6 0.4 1 914 . 87 LEU CG C 26.5 0.4 1 915 . 87 LEU CD1 C 26.5 0.4 1 916 . 87 LEU CD2 C 23.7 0.4 1 917 . 87 LEU N N 124.5 0.2 1 918 . 88 PRO HA H 4.67 0.02 1 919 . 88 PRO HB2 H 2.01 0.02 2 920 . 88 PRO HB3 H 2.33 0.02 2 921 . 88 PRO HG2 H 2.01 0.02 2 922 . 88 PRO HG3 H 2.15 0.02 2 923 . 88 PRO HD2 H 3.93 0.02 2 924 . 88 PRO HD3 H 4.14 0.02 2 925 . 88 PRO C C 176.8 0.4 1 926 . 88 PRO CA C 63.4 0.4 1 927 . 88 PRO CB C 31.9 0.4 1 928 . 88 PRO CG C 27.0 0.4 1 929 . 88 PRO CD C 50.5 0.4 1 930 . 89 ASP H H 8.77 0.02 1 931 . 89 ASP HA H 4.64 0.02 1 932 . 89 ASP HB2 H 2.65 0.02 2 933 . 89 ASP HB3 H 2.93 0.02 2 934 . 89 ASP C C 174.3 0.4 1 935 . 89 ASP CA C 53.2 0.4 1 936 . 89 ASP CB C 39.6 0.4 1 937 . 89 ASP N N 115.0 0.2 1 938 . 90 ILE H H 7.23 0.02 1 939 . 90 ILE HA H 5.16 0.02 1 940 . 90 ILE HB H 1.81 0.02 1 941 . 90 ILE HG12 H 1.21 0.02 2 942 . 90 ILE HG13 H 1.67 0.02 2 943 . 90 ILE HG2 H 0.95 0.02 1 944 . 90 ILE HD1 H 0.71 0.02 1 945 . 90 ILE C C 173.8 0.4 1 946 . 90 ILE CA C 60.5 0.4 1 947 . 90 ILE CB C 40.9 0.4 1 948 . 90 ILE CG1 C 26.6 0.4 1 949 . 90 ILE CG2 C 18.0 0.4 1 950 . 90 ILE CD1 C 13.7 0.4 1 951 . 90 ILE N N 116.0 0.2 1 952 . 91 GLU H H 8.81 0.02 1 953 . 91 GLU HA H 4.92 0.02 1 954 . 91 GLU HB2 H 1.99 0.02 2 955 . 91 GLU HG2 H 2.20 0.02 2 956 . 91 GLU C C 174.3 0.4 1 957 . 91 GLU CA C 54.1 0.4 1 958 . 91 GLU CB C 33.6 0.4 1 959 . 91 GLU CG C 35.6 0.4 1 960 . 91 GLU N N 123.3 0.2 1 961 . 92 GLU H H 9.04 0.02 1 962 . 92 GLU HA H 3.79 0.02 1 963 . 92 GLU HB2 H 1.59 0.02 2 964 . 92 GLU HB3 H 1.62 0.02 2 965 . 92 GLU HG2 H 2.21 0.02 2 966 . 92 GLU C C 175.7 0.4 1 967 . 92 GLU CA C 56.3 0.4 1 968 . 92 GLU CB C 29.2 0.4 1 969 . 92 GLU N N 127.4 0.2 1 970 . 93 VAL H H 8.64 0.02 1 971 . 93 VAL HA H 3.92 0.02 1 972 . 93 VAL HB H 1.68 0.02 1 973 . 93 VAL HG1 H 0.77 0.02 1 974 . 93 VAL HG2 H 0.80 0.02 1 975 . 93 VAL C C 175.4 0.4 1 976 . 93 VAL CA C 61.6 0.4 1 977 . 93 VAL CB C 31.4 0.4 1 978 . 93 VAL CG1 C 20.9 0.4 1 979 . 93 VAL CG2 C 21.1 0.4 1 980 . 93 VAL N N 129.2 0.2 1 981 . 94 LYS H H 8.47 0.02 1 982 . 94 LYS HA H 4.24 0.02 1 983 . 94 LYS HB2 H 1.59 0.02 2 984 . 94 LYS HB3 H 1.75 0.02 2 985 . 94 LYS HG2 H 0.78 0.02 2 986 . 94 LYS HD2 H 1.49 0.02 2 987 . 94 LYS HE2 H 3.04 0.02 2 988 . 94 LYS C C 175.5 0.4 1 989 . 94 LYS CA C 56.0 0.4 1 990 . 94 LYS CB C 32.4 0.4 1 991 . 94 LYS N N 127.3 0.2 1 992 . 95 ASP H H 8.00 0.02 1 993 . 95 ASP HA H 4.55 0.02 1 994 . 95 ASP HB2 H 2.63 0.02 2 995 . 95 ASP C C 176.2 0.4 1 996 . 95 ASP CA C 53.8 0.4 1 997 . 95 ASP CB C 41.2 0.4 1 998 . 95 ASP N N 120.9 0.2 1 999 . 96 ARG H H 8.42 0.02 1 1000 . 96 ARG HA H 4.28 0.02 1 1001 . 96 ARG HB2 H 1.73 0.02 2 1002 . 96 ARG HB3 H 1.93 0.02 2 1003 . 96 ARG HG2 H 1.64 0.02 2 1004 . 96 ARG HD2 H 3.13 0.02 2 1005 . 96 ARG C C 176.5 0.4 1 1006 . 96 ARG CA C 56.4 0.4 1 1007 . 96 ARG CB C 29.9 0.4 1 1008 . 96 ARG CG C 26.9 0.4 1 1009 . 96 ARG CD C 42.9 0.4 1 1010 . 96 ARG N N 122.6 0.2 1 1011 . 97 SER H H 8.37 0.02 1 1012 . 97 SER HA H 4.31 0.02 1 1013 . 97 SER HB2 H 3.87 0.02 2 1014 . 97 SER C C 174.1 0.4 1 1015 . 97 SER CA C 59.3 0.4 1 1016 . 97 SER CB C 63.3 0.4 1 1017 . 97 SER N N 116.2 0.2 1 1018 . 98 ILE H H 7.73 0.02 1 1019 . 98 ILE HA H 4.13 0.02 1 1020 . 98 ILE HB H 1.83 0.02 1 1021 . 98 ILE HG12 H 1.15 0.02 2 1022 . 98 ILE HG13 H 1.44 0.02 2 1023 . 98 ILE HG2 H 0.86 0.02 1 1024 . 98 ILE HD1 H 0.82 0.02 1 1025 . 98 ILE C C 175.6 0.4 1 1026 . 98 ILE CA C 61.0 0.4 1 1027 . 98 ILE CB C 38.2 0.4 1 1028 . 98 ILE CG1 C 27.3 0.4 1 1029 . 98 ILE CG2 C 17.0 0.4 1 1030 . 98 ILE CD1 C 12.6 0.4 1 1031 . 98 ILE N N 122.0 0.2 1 1032 . 99 LYS H H 8.23 0.02 1 1033 . 99 LYS HA H 4.31 0.02 1 1034 . 99 LYS HB2 H 1.71 0.02 2 1035 . 99 LYS HG2 H 0.80 0.02 2 1036 . 99 LYS HD2 H 1.34 0.02 2 1037 . 99 LYS HE2 H 2.91 0.02 2 1038 . 99 LYS C C 175.9 0.4 1 1039 . 99 LYS CA C 56.0 0.4 1 1040 . 99 LYS CB C 32.6 0.4 1 1041 . 99 LYS N N 124.8 0.2 1 1042 . 100 LYS H H 8.19 0.02 1 1043 . 100 LYS HA H 4.29 0.02 1 1044 . 100 LYS HB2 H 1.82 0.02 2 1045 . 100 LYS HG2 H 1.40 0.02 2 1046 . 100 LYS HD2 H 1.62 0.02 2 1047 . 100 LYS HE2 H 2.93 0.02 2 1048 . 100 LYS C C 176.6 0.4 1 1049 . 100 LYS CA C 56.1 0.4 1 1050 . 100 LYS CB C 32.8 0.4 1 1051 . 100 LYS CG C 24.8 0.4 1 1052 . 100 LYS CD C 28.7 0.4 1 1053 . 100 LYS CE C 41.6 0.4 1 1054 . 100 LYS N N 122.2 0.2 1 1055 . 101 GLY H H 8.47 0.02 1 1056 . 101 GLY HA2 H 3.92 0.02 2 1057 . 101 GLY HA3 H 3.96 0.02 2 1058 . 101 GLY C C 173.5 0.4 1 1059 . 101 GLY CA C 45.2 0.4 1 1060 . 101 GLY N N 110.4 0.2 1 1061 . 102 ASN H H 8.29 0.02 1 1062 . 102 ASN HA H 4.69 0.02 1 1063 . 102 ASN HB2 H 2.73 0.02 2 1064 . 102 ASN HB3 H 2.82 0.02 2 1065 . 102 ASN HD21 H 6.87 0.02 5 1066 . 102 ASN HD22 H 7.62 0.02 5 1067 . 102 ASN C C 174.8 0.4 1 1068 . 102 ASN CA C 53.0 0.4 1 1069 . 102 ASN CB C 38.7 0.4 1 1070 . 102 ASN N N 119.0 0.2 1 1071 . 102 ASN ND2 N 112.7 0.2 5 1072 . 103 ASN H H 8.40 0.02 1 1073 . 103 ASN HA H 4.69 0.02 1 1074 . 103 ASN HB2 H 2.73 0.02 2 1075 . 103 ASN HD21 H 6.93 0.02 5 1076 . 103 ASN HD22 H 7.54 0.02 5 1077 . 103 ASN C C 174.4 0.4 1 1078 . 103 ASN CA C 53.0 0.4 1 1079 . 103 ASN CB C 38.6 0.4 1 1080 . 103 ASN N N 119.5 0.2 1 1081 . 103 ASN ND2 N 113.2 0.2 5 1082 . 104 ALA H H 8.21 0.02 1 1083 . 104 ALA HA H 4.35 0.02 1 1084 . 104 ALA HB H 1.24 0.02 1 1085 . 104 ALA C C 176.4 0.4 1 1086 . 104 ALA CA C 52.6 0.4 1 1087 . 104 ALA CB C 19.1 0.4 1 1088 . 104 ALA N N 123.0 0.2 1 1089 . 105 PHE H H 7.84 0.02 1 1090 . 105 PHE HA H 5.33 0.02 1 1091 . 105 PHE HB2 H 2.87 0.02 2 1092 . 105 PHE HB3 H 3.00 0.02 2 1093 . 105 PHE HD1 H 7.03 0.02 3 1094 . 105 PHE HE1 H 7.27 0.02 3 1095 . 105 PHE C C 174.9 0.4 1 1096 . 105 PHE CA C 56.1 0.4 1 1097 . 105 PHE CB C 42.0 0.4 1 1098 . 105 PHE N N 115.9 0.2 1 1099 . 106 ARG H H 8.75 0.02 1 1100 . 106 ARG HA H 4.56 0.02 1 1101 . 106 ARG HB2 H 1.46 0.02 2 1102 . 106 ARG HG2 H 1.21 0.02 2 1103 . 106 ARG HD2 H 2.48 0.02 2 1104 . 106 ARG C C 173.5 0.4 1 1105 . 106 ARG CA C 54.9 0.4 1 1106 . 106 ARG CB C 35.3 0.4 1 1107 . 106 ARG CD C 42.8 0.4 1 1108 . 106 ARG N N 119.3 0.2 1 1109 . 107 VAL H H 8.40 0.02 1 1110 . 107 VAL HA H 4.76 0.02 1 1111 . 107 VAL HB H 1.78 0.02 1 1112 . 107 VAL HG1 H 0.75 0.02 1 1113 . 107 VAL HG2 H 0.85 0.02 1 1114 . 107 VAL C C 173.5 0.4 1 1115 . 107 VAL CA C 61.1 0.4 1 1116 . 107 VAL CB C 33.6 0.4 1 1117 . 107 VAL CG1 C 22.1 0.4 1 1118 . 107 VAL CG2 C 22.0 0.4 1 1119 . 107 VAL N N 122.4 0.2 1 1120 . 108 TYR H H 8.56 0.02 1 1121 . 108 TYR HA H 5.01 0.02 1 1122 . 108 TYR HB2 H 1.20 0.02 2 1123 . 108 TYR HB3 H 2.32 0.02 2 1124 . 108 TYR HD1 H 6.43 0.02 3 1125 . 108 TYR HE1 H 6.45 0.02 3 1126 . 108 TYR C C 172.8 0.4 1 1127 . 108 TYR CA C 55.8 0.4 1 1128 . 108 TYR CB C 44.7 0.4 1 1129 . 108 TYR CD1 C 125.5 0.4 3 1130 . 108 TYR CE1 C 110.7 0.4 3 1131 . 108 TYR N N 124.4 0.2 1 1132 . 109 ARG H H 9.21 0.02 1 1133 . 109 ARG HA H 5.67 0.02 1 1134 . 109 ARG HB2 H 1.65 0.02 2 1135 . 109 ARG HB3 H 1.74 0.02 2 1136 . 109 ARG HG2 H 0.76 0.02 2 1137 . 109 ARG HD2 H 3.01 0.02 2 1138 . 109 ARG HD3 H 3.21 0.02 2 1139 . 109 ARG C C 175.6 0.4 1 1140 . 109 ARG CA C 53.6 0.4 1 1141 . 109 ARG CB C 34.5 0.4 1 1142 . 109 ARG CD C 43.0 0.4 1 1143 . 109 ARG N N 117.7 0.2 1 1144 . 110 MET H H 8.58 0.02 1 1145 . 110 MET HA H 5.11 0.02 1 1146 . 110 MET HB2 H 2.08 0.02 2 1147 . 110 MET HB3 H 2.32 0.02 2 1148 . 110 MET HG2 H 2.66 0.02 2 1149 . 110 MET HG3 H 3.21 0.02 2 1150 . 110 MET HE H 1.66 0.02 1 1151 . 110 MET C C 174.8 0.4 1 1152 . 110 MET CA C 55.3 0.4 1 1153 . 110 MET CB C 32.4 0.4 1 1154 . 110 MET CG C 34.1 0.4 1 1155 . 110 MET CE C 18.7 0.4 1 1156 . 110 MET N N 122.1 0.2 1 1157 . 111 LEU H H 8.57 0.02 1 1158 . 111 LEU HA H 4.47 0.02 1 1159 . 111 LEU HB2 H 1.56 0.02 2 1160 . 111 LEU HB3 H 1.69 0.02 2 1161 . 111 LEU HG H 1.55 0.02 1 1162 . 111 LEU HD1 H 0.91 0.02 1 1163 . 111 LEU HD2 H 0.85 0.02 1 1164 . 111 LEU C C 174.0 0.4 1 1165 . 111 LEU CA C 53.2 0.4 1 1166 . 111 LEU CB C 40.4 0.4 1 1167 . 111 LEU CG C 27.7 0.4 1 1168 . 111 LEU CD1 C 25.1 0.4 1 1169 . 111 LEU CD2 C 22.5 0.4 1 1170 . 111 LEU N N 126.5 0.2 1 1171 . 112 PRO HA H 4.25 0.02 1 1172 . 112 PRO HB2 H 1.91 0.02 2 1173 . 112 PRO HB3 H 2.21 0.02 2 1174 . 112 PRO HG2 H 2.00 0.02 2 1175 . 112 PRO HD2 H 3.65 0.02 2 1176 . 112 PRO HD3 H 3.71 0.02 2 1177 . 112 PRO CA C 64.7 0.4 1 1178 . 112 PRO CB C 31.7 0.4 1 1179 . 112 PRO CG C 27.3 0.4 1 1180 . 112 PRO CD C 50.2 0.4 1 stop_ save_