data_5481 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain 1H, 13C, and 15N chemical shift assignments for S. cerevisae Hub1 ; _BMRB_accession_number 5481 _BMRB_flat_file_name bmr5481.str _Entry_type original _Submission_date 2002-07-25 _Accession_date 2002-07-26 _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 Ramelot Theresa A. . 2 Kennedy Michael A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 433 "13C chemical shifts" 321 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-07-30 original author . stop_ _Original_release_date 2003-07-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the yeast ubiquitin-like modifier protein Hub1' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Cort R. J. . 3 Yee A. A. . 4 Semesi A. . . 5 Edwards A. M. . 6 Arrowsmith C. H. . 7 Kennedy Michael A. . stop_ _Journal_abbreviation 'J. Struct. Funct. Genomics' _Journal_volume 4 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 25 _Page_last 30 _Year 2003 _Details ; Ubiquitin-like modifier protein involved in polarized morphogenesis of S. cerevisae. The paper can be accessed at: http://www.kluweronline.com/issn/1345-711X ; loop_ _Keyword Hub1 NMR 'ubiquitin fold' YNR032c-a stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Brunger AT. X-PLOR Version 3.1: a system for X-ray crystallography and NMR. New Haven, CY:Yale University Press; 1992.382 p. ; _Citation_title . _Citation_status published _Citation_type book _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_Hub1 _Saveframe_category molecular_system _Mol_system_name Hub1 _Abbreviation_common Hub1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hub1 $hub1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'ubiquitin-like conjugation' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hub1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Hub1 _Abbreviation_common Hub1 _Molecular_mass 8272 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MIEVVVNDRLGKKVRVKCLA EDSVGDFKKVLSLQIGTQPN KIVLQKGGSVLKDHISLEDY EVHDQTNLELYYL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -20 MET 2 -19 GLY 3 -18 SER 4 -17 SER 5 -16 HIS 6 -15 HIS 7 -14 HIS 8 -13 HIS 9 -12 HIS 10 -11 HIS 11 -10 SER 12 -9 SER 13 -8 GLY 14 -7 LEU 15 -6 VAL 16 -5 PRO 17 -4 ARG 18 -3 GLY 19 -2 SER 20 -1 HIS 21 1 MET 22 2 ILE 23 3 GLU 24 4 VAL 25 5 VAL 26 6 VAL 27 7 ASN 28 8 ASP 29 9 ARG 30 10 LEU 31 11 GLY 32 12 LYS 33 13 LYS 34 14 VAL 35 15 ARG 36 16 VAL 37 17 LYS 38 18 CYS 39 19 LEU 40 20 ALA 41 21 GLU 42 22 ASP 43 23 SER 44 24 VAL 45 25 GLY 46 26 ASP 47 27 PHE 48 28 LYS 49 29 LYS 50 30 VAL 51 31 LEU 52 32 SER 53 33 LEU 54 34 GLN 55 35 ILE 56 36 GLY 57 37 THR 58 38 GLN 59 39 PRO 60 40 ASN 61 41 LYS 62 42 ILE 63 43 VAL 64 44 LEU 65 45 GLN 66 46 LYS 67 47 GLY 68 48 GLY 69 49 SER 70 50 VAL 71 51 LEU 72 52 LYS 73 53 ASP 74 54 HIS 75 55 ILE 76 56 SER 77 57 LEU 78 58 GLU 79 59 ASP 80 60 TYR 81 61 GLU 82 62 VAL 83 63 HIS 84 64 ASP 85 65 GLN 86 66 THR 87 67 ASN 88 68 LEU 89 69 GLU 90 70 LEU 91 71 TYR 92 72 TYR 93 73 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-25 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 1M94 "Solution Structure Of The Yeast Ubiquitin-Like Modifier Protein Hub1" 100.00 93 100.00 100.00 6.84e-59 PDB 3PLU "Structure Of Hub-1 Protein In Complex With Snu66 Peptide (Hindi)" 100.00 93 98.92 98.92 5.31e-58 PDB 3PLV "Structure Of Hub-1 Protein In Complex With Snu66 Peptide (hindii)" 100.00 93 98.92 98.92 5.31e-58 DBJ GAA26125 "K7_Hub1p [Saccharomyces cerevisiae Kyokai no. 7]" 78.49 73 98.63 98.63 1.94e-42 EMBL CAY82226 "Hub1p [Saccharomyces cerevisiae EC1118]" 78.49 73 100.00 100.00 2.33e-43 GB AAS56885 "YNR032C-A [Saccharomyces cerevisiae]" 78.49 73 98.63 100.00 8.50e-43 GB AHY77119 "Hub1p [Saccharomyces cerevisiae YJM993]" 78.49 73 100.00 100.00 2.33e-43 GB EDN62838 "conserved protein [Saccharomyces cerevisiae YJM789]" 78.49 73 100.00 100.00 2.33e-43 GB EDV12235 "hypothetical protein SCRG_03110 [Saccharomyces cerevisiae RM11-1a]" 78.49 73 100.00 100.00 2.33e-43 GB EEU08318 "Hub1p [Saccharomyces cerevisiae JAY291]" 78.49 73 100.00 100.00 2.33e-43 PIR S78735 "protein YNR032c-a - yeast (Saccharomyces cerevisiae)" 78.49 73 100.00 100.00 2.33e-43 REF NP_014430 "Hub1p [Saccharomyces cerevisiae S288c]" 78.49 73 100.00 100.00 2.33e-43 SP Q6Q546 "RecName: Full=Ubiquitin-like modifier HUB1 [Saccharomyces cerevisiae S288c]" 78.49 73 100.00 100.00 2.33e-43 TPG DAA10573 "TPA: Hub1p [Saccharomyces cerevisiae S288c]" 78.49 73 100.00 100.00 2.33e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Plasmid _Gene_mnemonic $hub1 Yeast 4932 Eukaryota Fungi Saccharomyces cerevisiae S288C pET15b YNR032C-A 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 $hub1 'recombinant technology' 'E. coli' Escherichia coli . plasmid pet15b 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $hub1 . mM 1 3 '[U-15N; U-13C]' 'acetate buffer' 10 mM . . . NaCl 300 mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $hub1 . mM 1 3 [U-15N] 'acetate buffer' 10 mM . . . NaCl 300 mM . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $hub1 . mM 1 3 '[U-10% 13C; U-15N]' 'acetate buffer' 10 mM . . . NaCl 300 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 98 loop_ _Task 'processing data' stop_ _Details MSI save_ save_XPLOR _Saveframe_category software _Name XPLOR _Version 3.84 loop_ _Task 'structure calculations' stop_ _Details . _Citation_label $ref_1 save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.98 loop_ _Task 'chemical shift and noesy assignments' stop_ _Details http://www.cgl.ucsf/home/sparky save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 750 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_4D_CC-NOESY_and_1H-15N_HSQC_spectra_were_recorded_after_exchange_into_D2O._1 _Saveframe_category NMR_applied_experiment _Experiment_name '4D CC-NOESY and 1H-15N HSQC spectra were recorded after exchange into D2O.' _Sample_label . save_ save_1H-13C_HSQC_was_recorded_on_U-15N,_10%_13C_labeled_sample_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC was recorded on U-15N, 10% 13C labeled sample' _Sample_label . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.1 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_hub1_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name hub1 _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 21 MET H H 8.28 0.01 1 2 1 21 MET HA H 4.79 0.01 1 3 1 21 MET HB2 H 1.94 0.01 2 4 1 21 MET HB3 H 2.05 0.01 2 5 1 21 MET HG2 H 2.38 0.01 2 6 1 21 MET HG3 H 2.58 0.01 2 7 1 21 MET HE H 2.02 0.01 1 8 1 21 MET C C 176.1 0.1 1 9 1 21 MET CA C 56.0 0.1 1 10 1 21 MET CB C 33.8 0.1 1 11 1 21 MET CG C 32.4 0.1 1 12 1 21 MET CE C 17.1 0.1 1 13 1 21 MET N N 123.0 0.1 1 14 2 22 ILE H H 9.13 0.01 1 15 2 22 ILE HA H 4.63 0.01 1 16 2 22 ILE HB H 1.59 0.01 1 17 2 22 ILE HG12 H 0.83 0.01 2 18 2 22 ILE HG13 H 1.38 0.01 2 19 2 22 ILE HG2 H 0.96 0.01 1 20 2 22 ILE HD1 H 0.49 0.01 1 21 2 22 ILE C C 173.1 0.1 1 22 2 22 ILE CA C 60.3 0.1 1 23 2 22 ILE CB C 43.0 0.1 1 24 2 22 ILE CG1 C 26.5 0.1 1 25 2 22 ILE CG2 C 19.2 0.1 1 26 2 22 ILE CD1 C 14.2 0.1 1 27 2 22 ILE N N 119.3 0.1 1 28 3 23 GLU H H 9.92 0.01 1 29 3 23 GLU HA H 5.16 0.01 1 30 3 23 GLU HB2 H 1.77 0.01 2 31 3 23 GLU HB3 H 2.04 0.01 2 32 3 23 GLU HG2 H 1.84 0.01 2 33 3 23 GLU HG3 H 1.94 0.01 2 34 3 23 GLU C C 174.1 0.1 1 35 3 23 GLU CA C 55.0 0.1 1 36 3 23 GLU CB C 33.2 0.1 1 37 3 23 GLU CG C 28.7 0.1 1 38 3 23 GLU N N 121.8 0.1 1 39 4 24 VAL H H 8.95 0.01 1 40 4 24 VAL HA H 4.29 0.01 1 41 4 24 VAL HB H 1.97 0.01 1 42 4 24 VAL HG1 H 0.62 0.01 1 43 4 24 VAL HG2 H 0.62 0.01 1 44 4 24 VAL C C 174.6 0.1 1 45 4 24 VAL CA C 61.2 0.1 1 46 4 24 VAL CB C 34.7 0.1 1 47 4 24 VAL CG1 C 22.6 0.1 1 48 4 24 VAL CG2 C 22.6 0.1 1 49 4 24 VAL N N 128.0 0.1 1 50 5 25 VAL H H 8.37 0.01 1 51 5 25 VAL HA H 4.43 0.01 1 52 5 25 VAL HB H 2.02 0.01 1 53 5 25 VAL HG1 H 0.78 0.01 1 54 5 25 VAL HG2 H 0.78 0.01 1 55 5 25 VAL C C 174.3 0.1 1 56 5 25 VAL CA C 61.8 0.1 1 57 5 25 VAL CB C 32.4 0.1 1 58 5 25 VAL CG1 C 21.2 0.1 1 59 5 25 VAL CG2 C 21.2 0.1 1 60 5 25 VAL N N 127.5 0.1 1 61 6 26 VAL H H 9.36 0.01 1 62 6 26 VAL HA H 4.57 0.01 1 63 6 26 VAL HB H 2.02 0.01 1 64 6 26 VAL HG1 H 1.04 0.01 2 65 6 26 VAL HG2 H 0.80 0.01 2 66 6 26 VAL C C 174.4 0.1 1 67 6 26 VAL CA C 61.4 0.1 1 68 6 26 VAL CB C 32.9 0.1 1 69 6 26 VAL CG1 C 22.1 0.1 2 70 6 26 VAL CG2 C 23.8 0.1 2 71 6 26 VAL N N 127.5 0.1 1 72 7 27 ASN H H 8.73 0.01 1 73 7 27 ASN HA H 5.53 0.01 1 74 7 27 ASN HB2 H 2.72 0.01 2 75 7 27 ASN HB3 H 2.82 0.01 2 76 7 27 ASN HD21 H 7.12 0.01 2 77 7 27 ASN HD22 H 7.50 0.01 2 78 7 27 ASN C C 174.6 0.1 1 79 7 27 ASN CA C 52.5 0.1 1 80 7 27 ASN CB C 42.1 0.1 1 81 7 27 ASN N N 125.9 0.1 1 82 7 27 ASN ND2 N 114.7 0.1 1 83 8 28 ASP H H 8.49 0.01 1 84 8 28 ASP HA H 5.09 0.01 1 85 8 28 ASP HB2 H 2.60 0.01 2 86 8 28 ASP HB3 H 3.31 0.01 2 87 8 28 ASP C C 177.7 0.1 1 88 8 28 ASP CA C 52.4 0.1 1 89 8 28 ASP CB C 42.1 0.1 1 90 8 28 ASP N N 124.9 0.1 1 91 9 29 ARG H H 8.76 0.01 1 92 9 29 ARG HA H 4.12 0.01 1 93 9 29 ARG HB2 H 2.02 0.01 1 94 9 29 ARG HB3 H 2.02 0.01 1 95 9 29 ARG HG2 H 1.76 0.01 1 96 9 29 ARG HG3 H 1.76 0.01 1 97 9 29 ARG HD2 H 3.20 0.01 1 98 9 29 ARG HD3 H 3.20 0.01 1 99 9 29 ARG C C 177.0 0.1 1 100 9 29 ARG CA C 57.7 0.1 1 101 9 29 ARG CB C 29.9 0.1 1 102 9 29 ARG CG C 27.1 0.1 1 103 9 29 ARG CD C 43.4 0.1 1 104 9 29 ARG N N 116.9 0.1 1 105 10 30 LEU H H 8.36 0.01 1 106 10 30 LEU HA H 4.51 0.01 1 107 10 30 LEU HB2 H 1.66 0.01 2 108 10 30 LEU HB3 H 1.89 0.01 2 109 10 30 LEU HG H 1.77 0.01 1 110 10 30 LEU HD1 H 0.92 0.01 2 111 10 30 LEU HD2 H 0.99 0.01 2 112 10 30 LEU C C 177.5 0.1 1 113 10 30 LEU CA C 54.6 0.1 1 114 10 30 LEU CB C 41.9 0.1 1 115 10 30 LEU CG C 27.5 0.1 1 116 10 30 LEU CD1 C 22.9 0.1 1 117 10 30 LEU CD2 C 25.4 0.1 1 118 10 30 LEU N N 120.8 0.1 1 119 11 31 GLY H H 8.07 0.01 1 120 11 31 GLY HA2 H 3.78 0.01 2 121 11 31 GLY HA3 H 4.28 0.01 2 122 11 31 GLY C C 174.5 0.1 1 123 11 31 GLY CA C 45.5 0.1 1 124 11 31 GLY N N 109.2 0.1 1 125 12 32 LYS H H 8.64 0.01 1 126 12 32 LYS HA H 4.39 0.01 1 127 12 32 LYS HB2 H 1.80 0.01 2 128 12 32 LYS HB3 H 1.88 0.01 2 129 12 32 LYS HG2 H 1.32 0.01 2 130 12 32 LYS HG3 H 1.49 0.01 2 131 12 32 LYS HD2 H 1.71 0.01 1 132 12 32 LYS HD3 H 1.71 0.01 1 133 12 32 LYS HE2 H 2.98 0.01 1 134 12 32 LYS HE3 H 2.98 0.01 1 135 12 32 LYS C C 175.7 0.1 1 136 12 32 LYS CA C 56.6 0.1 1 137 12 32 LYS CB C 32.9 0.1 1 138 12 32 LYS CG C 25.1 0.1 1 139 12 32 LYS CD C 29.3 0.1 1 140 12 32 LYS CE C 44.5 0.1 1 141 12 32 LYS N N 124.6 0.1 1 142 13 33 LYS H H 8.35 0.01 1 143 13 33 LYS HA H 5.19 0.01 1 144 13 33 LYS HB2 H 1.53 0.01 2 145 13 33 LYS HB3 H 1.70 0.01 2 146 13 33 LYS HG2 H 1.41 0.01 1 147 13 33 LYS HG3 H 1.41 0.01 1 148 13 33 LYS HD2 H 1.64 0.01 1 149 13 33 LYS HD3 H 1.64 0.01 1 150 13 33 LYS HE2 H 3.00 0.01 1 151 13 33 LYS HE3 H 3.00 0.01 1 152 13 33 LYS C C 176.2 0.1 1 153 13 33 LYS CA C 55.6 0.1 1 154 13 33 LYS CB C 34.8 0.1 1 155 13 33 LYS CG C 25.0 0.1 1 156 13 33 LYS CD C 29.5 0.1 1 157 13 33 LYS CE C 42.1 0.1 1 158 13 33 LYS N N 124.9 0.1 1 159 14 34 VAL H H 9.07 0.01 1 160 14 34 VAL HA H 4.38 0.01 1 161 14 34 VAL HB H 1.89 0.01 1 162 14 34 VAL HG1 H 0.74 0.01 2 163 14 34 VAL HG2 H 0.77 0.01 2 164 14 34 VAL C C 173.9 0.1 1 165 14 34 VAL CA C 60.6 0.1 1 166 14 34 VAL CB C 34.8 0.1 1 167 14 34 VAL CG1 C 20.1 0.1 2 168 14 34 VAL CG2 C 21.5 0.1 2 169 14 34 VAL N N 123.8 0.1 1 170 15 35 ARG H H 8.67 0.01 1 171 15 35 ARG HA H 5.10 0.01 1 172 15 35 ARG HB2 H 1.65 0.01 1 173 15 35 ARG HB3 H 1.65 0.01 1 174 15 35 ARG HG2 H 1.42 0.01 2 175 15 35 ARG HG3 H 1.58 0.01 2 176 15 35 ARG HD2 H 3.17 0.01 1 177 15 35 ARG HD3 H 3.17 0.01 1 178 15 35 ARG C C 175.8 0.1 1 179 15 35 ARG CA C 55.3 0.1 1 180 15 35 ARG CB C 31.7 0.1 1 181 15 35 ARG CG C 29.1 0.1 1 182 15 35 ARG CD C 42.9 0.1 1 183 15 35 ARG N N 125.9 0.1 1 184 16 36 VAL H H 9.24 0.01 1 185 16 36 VAL HA H 4.36 0.01 1 186 16 36 VAL HB H 2.00 0.01 1 187 16 36 VAL HG2 H 0.66 0.01 1 188 16 36 VAL HG1 H 0.54 0.01 1 189 16 36 VAL C C 174.9 0.1 1 190 16 36 VAL CA C 61.1 0.1 1 191 16 36 VAL CB C 35.0 0.1 1 192 16 36 VAL CG2 C 21.6 0.1 1 193 16 36 VAL CG1 C 21.4 0.1 1 194 16 36 VAL N N 126.4 0.1 1 195 17 37 LYS H H 8.56 0.01 1 196 17 37 LYS HA H 5.47 0.01 1 197 17 37 LYS HB2 H 1.80 0.01 1 198 17 37 LYS HB3 H 1.80 0.01 1 199 17 37 LYS HG2 H 1.41 0.01 2 200 17 37 LYS HG3 H 1.61 0.01 2 201 17 37 LYS HD2 H 1.69 0.01 1 202 17 37 LYS HD3 H 1.69 0.01 1 203 17 37 LYS HE2 H 2.99 0.01 1 204 17 37 LYS HE3 H 2.99 0.01 1 205 17 37 LYS C C 176.1 0.1 1 206 17 37 LYS CA C 55.4 0.1 1 207 17 37 LYS CB C 33.4 0.1 1 208 17 37 LYS CG C 25.6 0.1 1 209 17 37 LYS CD C 29.5 0.1 1 210 17 37 LYS CE C 41.6 0.1 1 211 17 37 LYS N N 128.3 0.1 1 212 18 38 CYS H H 9.25 0.01 1 213 18 38 CYS HA H 4.92 0.01 1 214 18 38 CYS HB2 H 3.01 0.01 2 215 18 38 CYS HB3 H 3.50 0.01 2 216 18 38 CYS C C 171.3 0.1 1 217 18 38 CYS CA C 56.8 0.1 1 218 18 38 CYS CB C 29.7 0.1 1 219 18 38 CYS N N 120.8 0.1 1 220 19 39 LEU H H 8.37 0.01 1 221 19 39 LEU HA H 5.01 0.01 1 222 19 39 LEU HB2 H 1.62 0.01 2 223 19 39 LEU HB3 H 1.82 0.01 2 224 19 39 LEU HG H 1.76 0.01 1 225 19 39 LEU HD1 H 0.85 0.01 2 226 19 39 LEU HD2 H 0.97 0.01 2 227 19 39 LEU C C 178.1 0.1 1 228 19 39 LEU CA C 53.7 0.1 1 229 19 39 LEU CB C 42.6 0.1 1 230 19 39 LEU CG C 27.1 0.1 1 231 19 39 LEU CD1 C 23.5 0.1 2 232 19 39 LEU CD2 C 25.6 0.1 2 233 19 39 LEU N N 119.7 0.1 1 234 20 40 ALA H H 8.78 0.01 1 235 20 40 ALA HA H 3.93 0.01 1 236 20 40 ALA HB H 1.40 0.01 1 237 20 40 ALA C C 177.3 0.1 1 238 20 40 ALA CA C 54.7 0.1 1 239 20 40 ALA CB C 18.3 0.1 1 240 20 40 ALA N N 124.8 0.1 1 241 21 41 GLU H H 8.14 0.01 1 242 21 41 GLU HA H 4.25 0.01 1 243 21 41 GLU HB2 H 2.12 0.01 1 244 21 41 GLU HB3 H 2.12 0.01 1 245 21 41 GLU HG2 H 2.24 0.01 2 246 21 41 GLU HG3 H 2.37 0.01 2 247 21 41 GLU C C 176.6 0.1 1 248 21 41 GLU CA C 56.9 0.1 1 249 21 41 GLU CB C 29.4 0.1 1 250 21 41 GLU CG C 36.5 0.1 1 251 21 41 GLU N N 110.9 0.1 1 252 22 42 ASP H H 7.75 0.01 1 253 22 42 ASP HA H 4.67 0.01 1 254 22 42 ASP HB2 H 2.78 0.01 2 255 22 42 ASP HB3 H 3.12 0.01 2 256 22 42 ASP C C 175.6 0.1 1 257 22 42 ASP CA C 55.5 0.1 1 258 22 42 ASP CB C 41.1 0.1 1 259 22 42 ASP N N 123.3 0.1 1 260 23 43 SER H H 8.96 0.01 1 261 23 43 SER HA H 4.59 0.01 1 262 23 43 SER HB2 H 4.10 0.01 2 263 23 43 SER HB3 H 4.46 0.01 2 264 23 43 SER C C 175.6 0.1 1 265 23 43 SER CA C 57.5 0.1 1 266 23 43 SER CB C 65.0 0.1 1 267 23 43 SER N N 115.4 0.1 1 268 24 44 VAL H H 8.70 0.01 1 269 24 44 VAL HA H 3.58 0.01 1 270 24 44 VAL HB H 2.75 0.01 1 271 24 44 VAL HG1 H 0.82 0.01 1 272 24 44 VAL HG2 H 1.13 0.01 1 273 24 44 VAL C C 178.5 0.1 1 274 24 44 VAL CA C 67.1 0.1 1 275 24 44 VAL CB C 31.3 0.1 1 276 24 44 VAL CG1 C 21.5 0.1 1 277 24 44 VAL CG2 C 25.4 0.1 1 278 24 44 VAL N N 123.5 0.1 1 279 25 45 GLY H H 9.77 0.01 1 280 25 45 GLY HA2 H 3.65 0.01 2 281 25 45 GLY HA3 H 4.05 0.01 2 282 25 45 GLY C C 176.5 0.1 1 283 25 45 GLY CA C 47.3 0.1 1 284 25 45 GLY N N 109.2 0.1 1 285 26 46 ASP H H 8.25 0.01 1 286 26 46 ASP HA H 4.49 0.01 1 287 26 46 ASP HB2 H 2.78 0.01 2 288 26 46 ASP HB3 H 3.05 0.01 2 289 26 46 ASP C C 179.0 0.1 1 290 26 46 ASP CA C 57.8 0.1 1 291 26 46 ASP CB C 39.8 0.1 1 292 26 46 ASP N N 125.2 0.1 1 293 27 47 PHE H H 8.83 0.01 1 294 27 47 PHE HA H 4.21 0.01 1 295 27 47 PHE HB2 H 3.11 0.01 2 296 27 47 PHE HB3 H 3.51 0.01 2 297 27 47 PHE HD1 H 7.09 0.01 3 298 27 47 PHE HE1 H 7.00 0.01 3 299 27 47 PHE HZ H 6.75 0.01 1 300 27 47 PHE C C 177.4 0.1 1 301 27 47 PHE CA C 61.9 0.1 1 302 27 47 PHE CB C 39.6 0.1 1 303 27 47 PHE CD1 C 131.8 0.1 3 304 27 47 PHE CE1 C 130.3 0.1 3 305 27 47 PHE CZ C 127.7 0.1 1 306 27 47 PHE N N 124.9 0.1 1 307 28 48 LYS H H 9.13 0.01 1 308 28 48 LYS HA H 3.68 0.01 1 309 28 48 LYS HB2 H 1.77 0.01 2 310 28 48 LYS HB3 H 2.23 0.01 2 311 28 48 LYS HG2 H 1.11 0.01 2 312 28 48 LYS HG3 H 2.05 0.01 2 313 28 48 LYS HD2 H 1.89 0.01 1 314 28 48 LYS HD3 H 1.89 0.01 1 315 28 48 LYS HE2 H 2.66 0.01 2 316 28 48 LYS HE3 H 2.82 0.01 2 317 28 48 LYS C C 179.2 0.1 1 318 28 48 LYS CA C 61.0 0.1 1 319 28 48 LYS CB C 33.8 0.1 1 320 28 48 LYS CG C 28.4 0.1 1 321 28 48 LYS CD C 30.4 0.1 1 322 28 48 LYS CE C 42.2 0.1 1 323 28 48 LYS N N 118.1 0.1 1 324 29 49 LYS H H 7.68 0.01 1 325 29 49 LYS HA H 3.94 0.01 1 326 29 49 LYS HB2 H 2.10 0.01 1 327 29 49 LYS HB3 H 2.10 0.01 1 328 29 49 LYS HG2 H 1.43 0.01 2 329 29 49 LYS HG3 H 1.78 0.01 2 330 29 49 LYS HD2 H 1.80 0.01 1 331 29 49 LYS HD3 H 1.80 0.01 1 332 29 49 LYS HE2 H 3.03 0.01 1 333 29 49 LYS HE3 H 3.03 0.01 1 334 29 49 LYS C C 178.6 0.1 1 335 29 49 LYS CA C 60.8 0.1 1 336 29 49 LYS CB C 32.2 0.1 1 337 29 49 LYS CG C 25.6 0.1 1 338 29 49 LYS CD C 29.7 0.1 1 339 29 49 LYS CE C 42.3 0.1 1 340 29 49 LYS N N 120.8 0.1 1 341 30 50 VAL H H 7.40 0.01 1 342 30 50 VAL HA H 3.69 0.01 1 343 30 50 VAL HB H 1.98 0.01 1 344 30 50 VAL HG1 H 0.96 0.01 1 345 30 50 VAL HG2 H 1.08 0.01 1 346 30 50 VAL C C 179.0 0.1 1 347 30 50 VAL CA C 66.4 0.1 1 348 30 50 VAL CB C 31.9 0.1 1 349 30 50 VAL CG1 C 22.0 0.1 1 350 30 50 VAL CG2 C 22.0 0.1 1 351 30 50 VAL N N 120.8 0.1 1 352 31 51 LEU H H 8.45 0.01 1 353 31 51 LEU HA H 3.71 0.01 1 354 31 51 LEU HB2 H 0.92 0.01 2 355 31 51 LEU HB3 H 1.62 0.01 2 356 31 51 LEU HG H 1.34 0.01 1 357 31 51 LEU HD1 H 0.76 0.01 1 358 31 51 LEU HD2 H 0.92 0.01 1 359 31 51 LEU C C 178.3 0.1 1 360 31 51 LEU CA C 57.8 0.1 1 361 31 51 LEU CB C 41.9 0.1 1 362 31 51 LEU CG C 27.2 0.1 1 363 31 51 LEU CD1 C 23.4 0.1 1 364 31 51 LEU CD2 C 28.4 0.1 1 365 31 51 LEU N N 121.7 0.1 1 366 32 52 SER H H 8.35 0.01 1 367 32 52 SER HA H 4.00 0.01 1 368 32 52 SER HB2 H 3.91 0.01 1 369 32 52 SER HB3 H 3.91 0.01 1 370 32 52 SER C C 176.0 0.1 1 371 32 52 SER CA C 62.5 0.1 1 372 32 52 SER CB C 62.5 0.1 1 373 32 52 SER N N 113.9 0.1 1 374 33 53 LEU H H 7.25 0.01 1 375 33 53 LEU HA H 4.24 0.01 1 376 33 53 LEU HB2 H 1.67 0.01 2 377 33 53 LEU HB3 H 1.94 0.01 2 378 33 53 LEU HG H 1.88 0.01 1 379 33 53 LEU HD1 H 0.95 0.01 2 380 33 53 LEU HD2 H 0.99 0.01 2 381 33 53 LEU C C 179.2 0.1 1 382 33 53 LEU CA C 57.4 0.1 1 383 33 53 LEU CB C 42.1 0.1 1 384 33 53 LEU CG C 27.1 0.1 1 385 33 53 LEU CD1 C 23.3 0.1 2 386 33 53 LEU CD2 C 25.1 0.1 2 387 33 53 LEU N N 121.5 0.1 1 388 34 54 GLN H H 7.61 0.01 1 389 34 54 GLN HA H 4.25 0.01 1 390 34 54 GLN HB2 H 2.19 0.01 1 391 34 54 GLN HB3 H 2.19 0.01 1 392 34 54 GLN HG2 H 2.38 0.01 2 393 34 54 GLN HG3 H 2.47 0.01 2 394 34 54 GLN HE21 H 6.93 0.01 2 395 34 54 GLN HE22 H 7.37 0.01 2 396 34 54 GLN C C 177.9 0.1 1 397 34 54 GLN CA C 58.4 0.1 1 398 34 54 GLN CB C 29.9 0.1 1 399 34 54 GLN CG C 34.6 0.1 1 400 34 54 GLN N N 117.4 0.1 1 401 34 54 GLN NE2 N 110.7 0.1 1 402 35 55 ILE H H 7.68 0.01 1 403 35 55 ILE HA H 4.63 0.01 1 404 35 55 ILE HB H 2.27 0.01 1 405 35 55 ILE HG12 H 1.28 0.01 2 406 35 55 ILE HG13 H 1.39 0.01 2 407 35 55 ILE HG2 H 0.89 0.01 1 408 35 55 ILE HD1 H 0.83 0.01 1 409 35 55 ILE C C 176.6 0.1 1 410 35 55 ILE CA C 61.5 0.1 1 411 35 55 ILE CB C 39.0 0.1 1 412 35 55 ILE CG1 C 26.4 0.1 1 413 35 55 ILE CG2 C 18.2 0.1 1 414 35 55 ILE CD1 C 14.5 0.1 1 415 35 55 ILE N N 109.2 0.1 1 416 36 56 GLY H H 7.99 0.01 1 417 36 56 GLY HA2 H 3.98 0.01 1 418 36 56 GLY HA3 H 4.11 0.01 1 419 36 56 GLY C C 174.4 0.1 1 420 36 56 GLY CA C 47.2 0.1 1 421 36 56 GLY N N 112.6 0.1 1 422 37 57 THR H H 7.62 0.01 1 423 37 57 THR HA H 4.67 0.01 1 424 37 57 THR HB H 3.93 0.01 1 425 37 57 THR HG2 H 1.24 0.01 1 426 37 57 THR C C 173.0 0.1 1 427 37 57 THR CA C 60.1 0.1 1 428 37 57 THR CB C 70.6 0.1 1 429 37 57 THR CG2 C 20.4 0.1 1 430 37 57 THR N N 114.9 0.1 1 431 38 58 GLN H H 8.56 0.01 1 432 38 58 GLN HA H 4.79 0.01 1 433 38 58 GLN HB2 H 1.89 0.01 2 434 38 58 GLN HB3 H 2.33 0.01 2 435 38 58 GLN HG2 H 2.50 0.01 1 436 38 58 GLN HG3 H 2.50 0.01 1 437 38 58 GLN HE21 H 6.91 0.01 2 438 38 58 GLN HE22 H 7.65 0.01 2 439 38 58 GLN CA C 53.7 0.1 1 440 38 58 GLN CB C 29.7 0.1 1 441 38 58 GLN CG C 34.1 0.1 1 442 38 58 GLN N N 122.5 0.1 1 443 38 58 GLN NE2 N 113.6 0.1 1 444 39 59 PRO HA H 4.11 0.01 1 445 39 59 PRO HB2 H 2.13 0.01 1 446 39 59 PRO HB3 H 2.13 0.01 1 447 39 59 PRO HG2 H 1.97 0.01 2 448 39 59 PRO HG3 H 2.20 0.01 2 449 39 59 PRO HD2 H 3.91 0.01 1 450 39 59 PRO HD3 H 3.91 0.01 1 451 39 59 PRO C C 176.6 0.1 1 452 39 59 PRO CA C 65.8 0.1 1 453 39 59 PRO CB C 31.9 0.1 1 454 39 59 PRO CG C 28.1 0.1 1 455 39 59 PRO CD C 50.5 0.1 1 456 40 60 ASN H H 8.17 0.01 1 457 40 60 ASN HA H 4.66 0.01 1 458 40 60 ASN HB2 H 2.87 0.01 2 459 40 60 ASN HB3 H 3.07 0.01 2 460 40 60 ASN C C 175.9 0.1 1 461 40 60 ASN CA C 54.1 0.1 1 462 40 60 ASN CB C 36.9 0.1 1 463 40 60 ASN N N 111.6 0.1 1 464 41 61 LYS H H 7.94 0.01 1 465 41 61 LYS HA H 4.56 0.01 1 466 41 61 LYS HB2 H 2.01 0.01 2 467 41 61 LYS HB3 H 2.36 0.01 2 468 41 61 LYS HG2 H 1.42 0.01 2 469 41 61 LYS HG3 H 1.57 0.01 2 470 41 61 LYS HD2 H 1.72 0.01 1 471 41 61 LYS HD3 H 1.72 0.01 1 472 41 61 LYS HE2 H 3.02 0.01 1 473 41 61 LYS HE3 H 3.02 0.01 1 474 41 61 LYS C C 175.1 0.1 1 475 41 61 LYS CA C 55.5 0.1 1 476 41 61 LYS CB C 32.9 0.1 1 477 41 61 LYS CG C 25.0 0.1 1 478 41 61 LYS CD C 28.8 0.1 1 479 41 61 LYS CE C 41.9 0.1 1 480 41 61 LYS N N 118.7 0.1 1 481 42 62 ILE H H 7.21 0.01 1 482 42 62 ILE HA H 4.70 0.01 1 483 42 62 ILE HB H 1.78 0.01 1 484 42 62 ILE HG12 H 1.02 0.01 2 485 42 62 ILE HG13 H 1.65 0.01 2 486 42 62 ILE HG2 H 0.76 0.01 1 487 42 62 ILE HD1 H 0.71 0.01 1 488 42 62 ILE C C 174.3 0.1 1 489 42 62 ILE CA C 60.6 0.1 1 490 42 62 ILE CB C 41.6 0.1 1 491 42 62 ILE CG1 C 26.4 0.1 1 492 42 62 ILE CG2 C 18.9 0.1 1 493 42 62 ILE CD1 C 14.4 0.1 1 494 42 62 ILE N N 114.9 0.1 1 495 43 63 VAL H H 8.75 0.01 1 496 43 63 VAL HA H 4.09 0.01 1 497 43 63 VAL HB H 1.72 0.01 1 498 43 63 VAL HG1 H 0.87 0.01 1 499 43 63 VAL HG2 H 0.87 0.01 1 500 43 63 VAL C C 174.3 0.1 1 501 43 63 VAL CA C 61.2 0.1 1 502 43 63 VAL CB C 34.9 0.1 1 503 43 63 VAL CG1 C 21.2 0.1 1 504 43 63 VAL CG2 C 21.2 0.1 1 505 43 63 VAL N N 125.4 0.1 1 506 44 64 LEU H H 8.43 0.01 1 507 44 64 LEU HA H 5.57 0.01 1 508 44 64 LEU HB2 H 1.22 0.01 1 509 44 64 LEU HB3 H 1.49 0.01 1 510 44 64 LEU HG H 1.51 0.01 1 511 44 64 LEU HD2 H 0.89 0.01 1 512 44 64 LEU HD1 H 0.97 0.01 1 513 44 64 LEU C C 175.5 0.1 1 514 44 64 LEU CA C 52.3 0.1 1 515 44 64 LEU CB C 46.6 0.1 1 516 44 64 LEU CG C 27.3 0.1 1 517 44 64 LEU CD2 C 24.2 0.1 1 518 44 64 LEU CD1 C 27.7 0.1 1 519 44 64 LEU N N 124.6 0.1 1 520 45 65 GLN H H 9.18 0.01 1 521 45 65 GLN HA H 5.27 0.01 1 522 45 65 GLN HB2 H 1.87 0.01 1 523 45 65 GLN HB3 H 1.87 0.01 1 524 45 65 GLN HG2 H 1.99 0.01 1 525 45 65 GLN HG3 H 1.99 0.01 1 526 45 65 GLN C C 174.2 0.1 1 527 45 65 GLN CA C 53.8 0.1 1 528 45 65 GLN CB C 33.8 0.1 1 529 45 65 GLN CG C 34.6 0.1 1 530 45 65 GLN N N 119.2 0.1 1 531 46 66 LYS H H 8.28 0.01 1 532 46 66 LYS HA H 4.75 0.01 1 533 46 66 LYS HB2 H 1.37 0.01 2 534 46 66 LYS HB3 H 1.72 0.01 2 535 46 66 LYS HG2 H 1.48 0.01 1 536 46 66 LYS HG3 H 1.58 0.01 1 537 46 66 LYS HD2 H 1.36 0.01 1 538 46 66 LYS HD3 H 1.36 0.01 1 539 46 66 LYS HE2 H 2.94 0.01 2 540 46 66 LYS HE3 H 3.03 0.01 2 541 46 66 LYS CA C 55.4 0.1 1 542 46 66 LYS CB C 36.3 0.1 1 543 46 66 LYS CG C 29.9 0.1 1 544 46 66 LYS CD C 25.2 0.1 1 545 46 66 LYS CE C 42.3 0.1 1 546 46 66 LYS N N 121.5 0.1 1 547 48 68 GLY HA2 H 3.81 0.01 2 548 48 68 GLY HA3 H 4.09 0.01 2 549 49 69 SER H H 7.67 0.01 1 550 49 69 SER HA H 4.72 0.01 1 551 49 69 SER HB2 H 3.81 0.01 1 552 49 69 SER HB3 H 3.81 0.01 1 553 49 69 SER C C 173.1 0.1 1 554 49 69 SER CA C 57.5 0.1 1 555 49 69 SER CB C 64.4 0.1 1 556 49 69 SER N N 116.4 0.1 1 557 50 70 VAL H H 8.61 0.01 1 558 50 70 VAL HA H 3.98 0.01 1 559 50 70 VAL HB H 1.93 0.01 1 560 50 70 VAL HG1 H 0.91 0.01 1 561 50 70 VAL HG2 H 0.91 0.01 1 562 50 70 VAL C C 176.0 0.1 1 563 50 70 VAL CA C 63.4 0.1 1 564 50 70 VAL CB C 32.2 0.1 1 565 50 70 VAL CG1 C 22.1 0.1 1 566 50 70 VAL CG2 C 22.1 0.1 1 567 50 70 VAL N N 126.5 0.1 1 568 51 71 LEU H H 8.34 0.01 1 569 51 71 LEU HA H 3.97 0.01 1 570 51 71 LEU HB2 H 1.14 0.01 2 571 51 71 LEU HB3 H 1.40 0.01 2 572 51 71 LEU HG H 1.06 0.01 1 573 51 71 LEU HD1 H 0.38 0.01 1 574 51 71 LEU HD2 H -0.29 0.01 1 575 51 71 LEU C C 176.2 0.1 1 576 51 71 LEU CA C 54.6 0.1 1 577 51 71 LEU CB C 41.3 0.1 1 578 51 71 LEU CG C 26.6 0.1 1 579 51 71 LEU CD1 C 25.4 0.1 1 580 51 71 LEU CD2 C 19.8 0.1 1 581 51 71 LEU N N 128.0 0.1 1 582 52 72 LYS H H 8.74 0.01 1 583 52 72 LYS HA H 4.52 0.01 1 584 52 72 LYS HB2 H 1.84 0.01 2 585 52 72 LYS HB3 H 1.99 0.01 2 586 52 72 LYS HG2 H 1.57 0.01 2 587 52 72 LYS HG3 H 1.69 0.01 2 588 52 72 LYS HD2 H 1.79 0.01 2 589 52 72 LYS HD3 H 1.88 0.01 2 590 52 72 LYS HE2 H 3.14 0.01 1 591 52 72 LYS HE3 H 3.14 0.01 1 592 52 72 LYS C C 177.9 0.1 1 593 52 72 LYS CA C 55.8 0.1 1 594 52 72 LYS CB C 34.2 0.1 1 595 52 72 LYS CG C 25.4 0.1 1 596 52 72 LYS CD C 29.4 0.1 1 597 52 72 LYS CE C 42.5 0.1 1 598 52 72 LYS N N 123.6 0.1 1 599 53 73 ASP H H 8.25 0.01 1 600 53 73 ASP HA H 4.33 0.01 1 601 53 73 ASP HB2 H 2.62 0.01 2 602 53 73 ASP HB3 H 2.75 0.01 2 603 53 73 ASP C C 177.5 0.1 1 604 53 73 ASP CA C 57.1 0.1 1 605 53 73 ASP CB C 41.4 0.1 1 606 53 73 ASP N N 117.9 0.1 1 607 54 74 HIS H H 8.18 0.01 1 608 54 74 HIS HA H 4.75 0.01 1 609 54 74 HIS HB2 H 2.98 0.01 1 610 54 74 HIS HB3 H 3.42 0.01 1 611 54 74 HIS C C 174.3 0.1 1 612 54 74 HIS CA C 56.9 0.1 1 613 54 74 HIS CB C 30.2 0.1 1 614 54 74 HIS N N 113.4 0.1 1 615 55 75 ILE H H 7.03 0.01 1 616 55 75 ILE HA H 4.10 0.01 1 617 55 75 ILE HB H 1.71 0.01 1 618 55 75 ILE HG12 H 0.49 0.01 2 619 55 75 ILE HG13 H 0.61 0.01 2 620 55 75 ILE HG2 H 0.52 0.01 1 621 55 75 ILE HD1 H 0.60 0.01 1 622 55 75 ILE C C 174.5 0.1 1 623 55 75 ILE CA C 59.6 0.1 1 624 55 75 ILE CB C 38.2 0.1 1 625 55 75 ILE CG1 C 28.1 0.1 1 626 55 75 ILE CG2 C 17.7 0.1 1 627 55 75 ILE CD1 C 11.6 0.1 1 628 55 75 ILE N N 126.4 0.1 1 629 56 76 SER H H 8.65 0.01 1 630 56 76 SER HA H 4.70 0.01 1 631 56 76 SER HB2 H 3.93 0.01 2 632 56 76 SER HB3 H 4.05 0.01 2 633 56 76 SER C C 175.0 0.1 1 634 56 76 SER CA C 57.8 0.1 1 635 56 76 SER CB C 65.2 0.1 1 636 56 76 SER N N 121.8 0.1 1 637 57 77 LEU H H 8.70 0.01 1 638 57 77 LEU HA H 3.87 0.01 1 639 57 77 LEU HB2 H 1.15 0.01 2 640 57 77 LEU HB3 H 2.18 0.01 2 641 57 77 LEU HG H 1.65 0.01 1 642 57 77 LEU HD1 H 0.78 0.01 1 643 57 77 LEU HD2 H 0.37 0.01 1 644 57 77 LEU C C 180.4 0.1 1 645 57 77 LEU CA C 59.0 0.1 1 646 57 77 LEU CB C 40.3 0.1 1 647 57 77 LEU CG C 27.3 0.1 1 648 57 77 LEU CD1 C 27.0 0.1 1 649 57 77 LEU CD2 C 23.0 0.1 1 650 57 77 LEU N N 122.1 0.1 1 651 58 78 GLU H H 8.40 0.01 1 652 58 78 GLU HA H 4.06 0.01 1 653 58 78 GLU HB2 H 1.89 0.01 2 654 58 78 GLU HB3 H 1.98 0.01 2 655 58 78 GLU HG2 H 2.21 0.01 1 656 58 78 GLU HG3 H 2.21 0.01 1 657 58 78 GLU C C 180.1 0.1 1 658 58 78 GLU CA C 59.1 0.1 1 659 58 78 GLU CB C 29.4 0.1 1 660 58 78 GLU CG C 35.2 0.1 1 661 58 78 GLU N N 118.2 0.1 1 662 59 79 ASP H H 7.97 0.01 1 663 59 79 ASP HA H 4.46 0.01 1 664 59 79 ASP HB2 H 2.31 0.01 2 665 59 79 ASP HB3 H 2.72 0.01 2 666 59 79 ASP C C 178.0 0.1 1 667 59 79 ASP CA C 56.9 0.1 1 668 59 79 ASP CB C 39.8 0.1 1 669 59 79 ASP N N 124.4 0.1 1 670 60 80 TYR H H 7.53 0.01 1 671 60 80 TYR HA H 4.75 0.01 1 672 60 80 TYR HB2 H 2.63 0.01 2 673 60 80 TYR HB3 H 3.31 0.01 2 674 60 80 TYR HD1 H 6.97 0.01 3 675 60 80 TYR HE1 H 6.98 0.01 3 676 60 80 TYR C C 174.2 0.1 1 677 60 80 TYR CA C 58.5 0.1 1 678 60 80 TYR CB C 39.3 0.1 1 679 60 80 TYR CD1 C 132.6 0.1 3 680 60 80 TYR CE1 C 118.6 0.1 3 681 60 80 TYR N N 119.7 0.1 1 682 61 81 GLU H H 8.10 0.01 1 683 61 81 GLU HA H 3.62 0.01 1 684 61 81 GLU HB2 H 2.19 0.01 1 685 61 81 GLU HB3 H 2.19 0.01 1 686 61 81 GLU HG2 H 2.20 0.01 1 687 61 81 GLU HG3 H 2.20 0.01 1 688 61 81 GLU C C 174.4 0.1 1 689 61 81 GLU CA C 57.1 0.1 1 690 61 81 GLU CB C 26.7 0.1 1 691 61 81 GLU CG C 37.0 0.1 1 692 61 81 GLU N N 115.1 0.1 1 693 62 82 VAL H H 7.50 0.01 1 694 62 82 VAL HA H 3.66 0.01 1 695 62 82 VAL HB H 1.80 0.01 1 696 62 82 VAL HG1 H 0.60 0.01 2 697 62 82 VAL HG2 H 0.65 0.01 2 698 62 82 VAL C C 172.9 0.1 1 699 62 82 VAL CA C 62.6 0.1 1 700 62 82 VAL CB C 30.2 0.1 1 701 62 82 VAL CG1 C 22.2 0.1 2 702 62 82 VAL CG2 C 21.7 0.1 2 703 62 82 VAL N N 119.8 0.1 1 704 63 83 HIS H H 7.98 0.01 1 705 63 83 HIS HA H 4.80 0.01 1 706 63 83 HIS HB2 H 2.99 0.01 2 707 63 83 HIS HB3 H 3.27 0.01 2 708 63 83 HIS C C 174.4 0.1 1 709 63 83 HIS CA C 53.3 0.1 1 710 63 83 HIS CB C 33.0 0.1 1 711 63 83 HIS N N 124.7 0.1 1 712 64 84 ASP H H 8.72 0.01 1 713 64 84 ASP HA H 4.57 0.01 1 714 64 84 ASP HB2 H 2.71 0.01 2 715 64 84 ASP HB3 H 2.83 0.01 2 716 64 84 ASP C C 177.5 0.1 1 717 64 84 ASP CA C 57.8 0.1 1 718 64 84 ASP CB C 42.2 0.1 1 719 64 84 ASP N N 119.8 0.1 1 720 65 85 GLN H H 9.84 0.01 1 721 65 85 GLN HA H 3.64 0.01 1 722 65 85 GLN HB2 H 2.40 0.01 2 723 65 85 GLN HB3 H 2.51 0.01 2 724 65 85 GLN HG2 H 2.29 0.01 1 725 65 85 GLN HG3 H 2.29 0.01 1 726 65 85 GLN HE21 H 7.38 0.01 2 727 65 85 GLN HE22 H 7.61 0.01 2 728 65 85 GLN C C 175.7 0.1 1 729 65 85 GLN CA C 57.3 0.1 1 730 65 85 GLN CB C 26.0 0.1 1 731 65 85 GLN CG C 33.7 0.1 1 732 65 85 GLN N N 118.0 0.1 1 733 65 85 GLN NE2 N 116.6 0.1 1 734 66 86 THR H H 8.32 0.01 1 735 66 86 THR HA H 4.21 0.01 1 736 66 86 THR HB H 4.18 0.01 1 737 66 86 THR HG2 H 1.26 0.01 1 738 66 86 THR C C 172.3 0.1 1 739 66 86 THR CA C 65.4 0.1 1 740 66 86 THR CB C 69.0 0.1 1 741 66 86 THR CG2 C 23.7 0.1 1 742 66 86 THR N N 119.5 0.1 1 743 67 87 ASN H H 8.59 0.01 1 744 67 87 ASN HA H 5.86 0.01 1 745 67 87 ASN HB2 H 2.46 0.01 2 746 67 87 ASN HB3 H 2.80 0.01 2 747 67 87 ASN HD21 H 7.02 0.01 2 748 67 87 ASN HD22 H 7.26 0.01 2 749 67 87 ASN C C 174.7 0.1 1 750 67 87 ASN CA C 52.3 0.1 1 751 67 87 ASN CB C 41.0 0.1 1 752 67 87 ASN N N 122.8 0.1 1 753 67 87 ASN ND2 N 112.3 0.1 1 754 68 88 LEU H H 9.20 0.01 1 755 68 88 LEU HA H 4.92 0.01 1 756 68 88 LEU HB2 H 1.39 0.01 2 757 68 88 LEU HB3 H 1.57 0.01 2 758 68 88 LEU HG H 1.40 0.01 1 759 68 88 LEU HD2 H 0.77 0.01 1 760 68 88 LEU HD1 H 0.47 0.01 1 761 68 88 LEU C C 175.6 0.1 1 762 68 88 LEU CA C 52.9 0.1 1 763 68 88 LEU CB C 46.3 0.1 1 764 68 88 LEU CG C 26.6 0.1 1 765 68 88 LEU CD2 C 23.6 0.1 1 766 68 88 LEU CD1 C 26.6 0.1 1 767 68 88 LEU N N 122.0 0.1 1 768 69 89 GLU H H 8.74 0.01 1 769 69 89 GLU HA H 4.95 0.01 1 770 69 89 GLU HB2 H 1.98 0.01 1 771 69 89 GLU HB3 H 1.98 0.01 1 772 69 89 GLU HG2 H 2.30 0.01 1 773 69 89 GLU HG3 H 2.30 0.01 1 774 69 89 GLU C C 174.1 0.1 1 775 69 89 GLU CA C 55.6 0.1 1 776 69 89 GLU CB C 32.4 0.1 1 777 69 89 GLU CG C 36.6 0.1 1 778 69 89 GLU N N 121.0 0.1 1 779 70 90 LEU H H 8.14 0.01 1 780 70 90 LEU HA H 5.05 0.01 1 781 70 90 LEU HB2 H 1.06 0.01 2 782 70 90 LEU HB3 H 1.25 0.01 2 783 70 90 LEU HG H 1.00 0.01 1 784 70 90 LEU HD1 H 0.66 0.01 1 785 70 90 LEU HD2 H 0.58 0.01 1 786 70 90 LEU C C 174.4 0.1 1 787 70 90 LEU CA C 53.6 0.1 1 788 70 90 LEU CB C 45.7 0.1 1 789 70 90 LEU CG C 27.3 0.1 1 790 70 90 LEU CD1 C 25.5 0.1 1 791 70 90 LEU CD2 C 26.4 0.1 1 792 70 90 LEU N N 124.6 0.1 1 793 71 91 TYR H H 8.94 0.01 1 794 71 91 TYR HA H 4.47 0.01 1 795 71 91 TYR HB2 H 2.63 0.01 2 796 71 91 TYR HB3 H 3.03 0.01 2 797 71 91 TYR HD1 H 6.93 0.01 3 798 71 91 TYR HE1 H 6.58 0.01 3 799 71 91 TYR C C 172.8 0.1 1 800 71 91 TYR CA C 56.8 0.1 1 801 71 91 TYR CB C 40.9 0.1 1 802 71 91 TYR CD1 C 132.9 0.1 3 803 71 91 TYR CE1 C 117.8 0.1 3 804 71 91 TYR N N 125.2 0.1 1 805 72 92 TYR H H 8.52 0.01 1 806 72 92 TYR HA H 5.17 0.01 1 807 72 92 TYR HB2 H 2.82 0.01 2 808 72 92 TYR HB3 H 3.27 0.01 2 809 72 92 TYR HD1 H 7.19 0.01 3 810 72 92 TYR HE1 H 6.75 0.01 3 811 72 92 TYR C C 176.2 0.1 1 812 72 92 TYR CA C 57.2 0.1 1 813 72 92 TYR CB C 40.1 0.1 1 814 72 92 TYR CD1 C 133.2 0.1 3 815 72 92 TYR CE1 C 117.7 0.1 3 816 72 92 TYR N N 120.1 0.1 1 817 73 93 LEU H H 8.31 0.01 1 818 73 93 LEU HA H 4.29 0.01 1 819 73 93 LEU HB2 H 1.51 0.01 1 820 73 93 LEU HB3 H 1.66 0.01 1 821 73 93 LEU HG H 1.43 0.01 1 822 73 93 LEU HD1 H 0.87 0.01 1 823 73 93 LEU HD2 H 0.87 0.01 1 824 73 93 LEU CA C 56.3 0.1 1 825 73 93 LEU CB C 43.8 0.1 1 826 73 93 LEU CG C 27.4 0.1 1 827 73 93 LEU CD1 C 25.4 0.1 1 828 73 93 LEU CD2 C 25.4 0.1 1 829 73 93 LEU N N 129.8 0.1 1 stop_ save_