data_5658 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence specific backbone assignment of 13C, 2H, 15N labeled ISG15 ; _BMRB_accession_number 5658 _BMRB_flat_file_name bmr5658.str _Entry_type original _Submission_date 2003-01-13 _Accession_date 2003-01-21 _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 Yin Cuifeng . . 2 Cort John R. . 3 Swapna G. V.T. . 4 Krug Robert M. . 5 Kennedy Michael A. . 6 Montelione Gaetano T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 249 "13C chemical shifts" 530 "15N chemical shifts" 162 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-16 update author 'update entry citation' 2003-02-25 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone and Ile-delta1, Leu, Val methyl 1H, 13C, and 15N NMR chemical shift assignments for human interferon-stimulated gene 15 protein' _Citation_status 'in press' _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 Yin Cuifeng . . 2 Aramini J. M. . 3 Ma L.-C. . . 4 Cort John R. . 5 Swapna G. V.T. . 6 Krug Robert M. . 7 Montelione Gaetano T. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Zimmerman DE, Kulikowski CA, Huang Y, Feng W, Tashiro M, Shimotakahara S, Chien C, Powers R, Montelione GT. Automated analysis of protein NMR assignments using methods from artificial intelligence. J Mol Biol. 1997 Jun 20;269(4):592-610. ; _Citation_title 'Automated analysis of protein NMR assignments using methods from artificial intelligence.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9217263 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zimmerman 'D. E.' E. . 2 Kulikowski 'C. A.' A. . 3 Huang Y. . . 4 Feng W. . . 5 Tashiro M. . . 6 Shimotakahara S. . . 7 Chien C. . . 8 Powers R. . . 9 Montelione 'G. T.' T. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 269 _Journal_issue 4 _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 592 _Page_last 610 _Year 1997 _Details ; An expert system for determining resonance assignments from NMR spectra of proteins is described. Given the amino acid sequence, a two-dimensional 15N-1H heteronuclear correlation spectrum and seven to eight three-dimensional triple-resonance NMR spectra for seven proteins, AUTOASSIGN obtained an average of 98% of sequence-specific spin-system assignments with an error rate of less than 0.5%. Execution times on a Sparc 10 workstation varied from 16 seconds for smaller proteins with simple spectra to one to nine minutes for medium size proteins exhibiting numerous extra spin systems attributed to conformational isomerization. AUTOASSIGN combines symbolic constraint satisfaction methods with a domain-specific knowledge base to exploit the logical structure of the sequential assignment problem, the specific features of the various NMR experiments, and the expected chemical shift frequencies of different amino acids. The current implementation specializes in the analysis of data derived from the most sensitive of the currently available triple-resonance experiments. Potential extensions of the system for analysis of additional types of protein NMR data are also discussed. ; save_ save_ref_2 _Saveframe_category citation _Citation_full ; Moseley HN, Monleon D, Montelione GT. Automatic determination of protein backbone resonance assignments from triple resonance nuclear magnetic resonance data. Methods Enzymol. 2001;339:91-108. ; _Citation_title 'Automatic determination of protein backbone resonance assignments from triple resonance nuclear magnetic resonance data.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11462827 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moseley 'H. N.' N. . 2 Monleon D. . . 3 Montelione 'G. T.' T. . stop_ _Journal_abbreviation 'Meth. Enzymol.' _Journal_name_full 'Methods in enzymology' _Journal_volume 339 _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 91 _Page_last 108 _Year 2001 _Details . save_ ################################## # Molecular system description # ################################## save_system_ISG15 _Saveframe_category molecular_system _Mol_system_name ISG15 _Abbreviation_common ISG15 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ISG15 monomer' $ISG15 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_ISG15 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ISG15 _Abbreviation_common ISG15 _Molecular_mass 18055.6 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 164 _Mol_residue_sequence ; SHHHHHHMGWDLTVKMLAGN EFQVSLSSSMSVSELKAQIT QKIGVHAFQQRLAVHPSGVA LQDRVPLASQGLGPGSTVLL VVDKCDEPLSILVRNNKGRS STYEVRLTQTVAHLKQQVSG LEGVQDDLFWLTFEGKPLED QLPLGEYGLKPLSTVFMNLR LRGG ; loop_ _Residue_seq_code _Residue_label 1 SER 2 HIS 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 MET 9 GLY 10 TRP 11 ASP 12 LEU 13 THR 14 VAL 15 LYS 16 MET 17 LEU 18 ALA 19 GLY 20 ASN 21 GLU 22 PHE 23 GLN 24 VAL 25 SER 26 LEU 27 SER 28 SER 29 SER 30 MET 31 SER 32 VAL 33 SER 34 GLU 35 LEU 36 LYS 37 ALA 38 GLN 39 ILE 40 THR 41 GLN 42 LYS 43 ILE 44 GLY 45 VAL 46 HIS 47 ALA 48 PHE 49 GLN 50 GLN 51 ARG 52 LEU 53 ALA 54 VAL 55 HIS 56 PRO 57 SER 58 GLY 59 VAL 60 ALA 61 LEU 62 GLN 63 ASP 64 ARG 65 VAL 66 PRO 67 LEU 68 ALA 69 SER 70 GLN 71 GLY 72 LEU 73 GLY 74 PRO 75 GLY 76 SER 77 THR 78 VAL 79 LEU 80 LEU 81 VAL 82 VAL 83 ASP 84 LYS 85 CYS 86 ASP 87 GLU 88 PRO 89 LEU 90 SER 91 ILE 92 LEU 93 VAL 94 ARG 95 ASN 96 ASN 97 LYS 98 GLY 99 ARG 100 SER 101 SER 102 THR 103 TYR 104 GLU 105 VAL 106 ARG 107 LEU 108 THR 109 GLN 110 THR 111 VAL 112 ALA 113 HIS 114 LEU 115 LYS 116 GLN 117 GLN 118 VAL 119 SER 120 GLY 121 LEU 122 GLU 123 GLY 124 VAL 125 GLN 126 ASP 127 ASP 128 LEU 129 PHE 130 TRP 131 LEU 132 THR 133 PHE 134 GLU 135 GLY 136 LYS 137 PRO 138 LEU 139 GLU 140 ASP 141 GLN 142 LEU 143 PRO 144 LEU 145 GLY 146 GLU 147 TYR 148 GLY 149 LEU 150 LYS 151 PRO 152 LEU 153 SER 154 THR 155 VAL 156 PHE 157 MET 158 ASN 159 LEU 160 ARG 161 LEU 162 ARG 163 GLY 164 GLY 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 1Z2M "Crystal Structure Of Isg15, The Interferon-Induced Ubiquitin Cross Reactive Protein" 94.51 155 99.35 99.35 2.52e-105 PDB 3PSE "Structure Of A Viral Otu Domain Protease Bound To Interferon- Stimulated Gene 15 (Isg15)" 95.12 156 98.72 99.36 1.25e-105 PDB 3R66 "Crystal Structure Of Human Isg15 In Complex With Ns1 N-terminal Region From Influenza Virus B, Northeast Structural Genomics Co" 100.00 164 99.39 99.39 6.65e-113 PDB 3RT3 "Complex Of Influenza Virus Protein With Host Anti-Viral Factor" 95.73 159 99.36 99.36 1.08e-106 PDB 3SDL "Crystal Structure Of Human Isg15 In Complex With Ns1 N-Terminal Region From Influenza B Virus, Northeast Structural Genomics Co" 100.00 164 100.00 100.00 1.33e-114 DBJ BAJ20347 "ISG15 ubiquitin-like modifier [synthetic construct]" 95.73 165 99.36 100.00 1.36e-107 GB AAA36038 "17-kDa protein [Homo sapiens]" 95.73 165 100.00 100.00 4.67e-108 GB AAA36128 "15-kDa protein, partial [Homo sapiens]" 95.73 165 99.36 99.36 2.62e-107 GB AAH09507 "ISG15 ubiquitin-like modifier [Homo sapiens]" 95.73 165 99.36 100.00 1.36e-107 GB AAN86983 "ubiquitin-like protein ISG15 [Homo sapiens]" 95.73 165 99.36 100.00 1.36e-107 GB AAP35961 "interferon, alpha-inducible protein (clone IFI-15K) [Homo sapiens]" 95.73 165 99.36 100.00 1.36e-107 REF NP_005092 "ubiquitin-like protein ISG15 precursor [Homo sapiens]" 95.73 165 100.00 100.00 4.67e-108 REF XP_003806031 "PREDICTED: ubiquitin-like protein ISG15 [Pan paniscus]" 95.73 165 98.73 100.00 4.33e-107 REF XP_009452953 "PREDICTED: ubiquitin-like protein ISG15 [Pan troglodytes]" 95.73 165 98.09 99.36 9.65e-106 REF XP_520842 "PREDICTED: ubiquitin-like protein ISG15 [Pan troglodytes]" 95.73 165 98.09 99.36 9.65e-106 SP P05161 "RecName: Full=Ubiquitin-like protein ISG15; AltName: Full=Interferon-induced 15 kDa protein; AltName: Full=Interferon-induced 1" 95.73 165 100.00 100.00 4.67e-108 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $ISG15 Human 9606 Eukaryota Metazoa Homo sapiens isg15 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $ISG15 'recombinant technology' 'E. coli' Escherichia coli BL21 PRO plasmid pKM596 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 $ISG15 0.7 mM '[U-70% 2H; U-100% 13C; U-100% 15N]' 'ammonium citrate' 50 mM . CaCl2 5 mM . DTT 10 mM . stop_ save_ ############################ # Computer software used # ############################ save_AUTOASSIGN _Saveframe_category software _Name AUTOASSIGN _Version 1.10.0 loop_ _Task 'automated peak assignments' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label $sample_1 save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HN(CO)CACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CACB _Sample_label $sample_1 save_ save_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 291 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 H 1 'methyl protons' ppm 0.0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 2 'methyl protons' ppm 0.0 . indirect . . . 0.153506088 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N NOESY' HNCA HN(CO)CA HNCO HN(CA)CO HNCACB HN(CO)CACB HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'ISG15 monomer' _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 8 8 MET H H 8.49 0.02 1 2 8 8 MET C C 176.1 0.2 1 3 8 8 MET CA C 54.95 0.2 1 4 8 8 MET CB C 31.93 0.2 1 5 8 8 MET N N 121.9 0.1 1 6 9 9 GLY H H 8.30 0.02 1 7 9 9 GLY C C 173.0 0.2 1 8 9 9 GLY CA C 44.51 0.2 1 9 9 9 GLY N N 109.8 0.1 1 10 10 10 TRP H H 8.33 0.02 1 11 10 10 TRP HE1 H 9.88 . 1 12 10 10 TRP C C 174.1 0.2 1 13 10 10 TRP CA C 54.96 0.2 1 14 10 10 TRP CB C 30.40 0.2 1 15 10 10 TRP N N 120.3 0.1 1 16 10 10 TRP NE1 N 128.4 . 1 17 11 11 ASP H H 8.57 0.02 1 18 11 11 ASP C C 175.0 0.2 1 19 11 11 ASP CA C 53.16 0.2 1 20 11 11 ASP CB C 41.84 0.2 1 21 11 11 ASP N N 120.3 0.1 1 22 12 12 LEU H H 8.81 0.02 1 23 12 12 LEU HD1 H 0.83 . 2 24 12 12 LEU HD2 H 0.77 . 2 25 12 12 LEU C C 175.4 0.2 1 26 12 12 LEU CA C 53.16 0.2 1 27 12 12 LEU CB C 44.50 0.2 1 28 12 12 LEU CD1 C 26.08 . 2 29 12 12 LEU CD2 C 27.21 . 2 30 12 12 LEU N N 122.2 0.1 1 31 13 13 THR H H 8.23 0.02 1 32 13 13 THR C C 171.9 0.2 1 33 13 13 THR CA C 62.40 0.2 1 34 13 13 THR CB C 68.88 0.2 1 35 13 13 THR N N 120.0 0.1 1 36 14 14 VAL H H 9.09 0.02 1 37 14 14 VAL HG1 H 0.36 . 2 38 14 14 VAL HG2 H 0.36 . 2 39 14 14 VAL C C 173.5 0.2 1 40 14 14 VAL CA C 59.94 0.2 1 41 14 14 VAL CB C 30.07 0.2 1 42 14 14 VAL CG1 C 20.86 . 2 43 14 14 VAL CG2 C 23.44 . 2 44 14 14 VAL N N 128.1 0.1 1 45 15 15 LYS H H 8.86 0.02 1 46 15 15 LYS C C 174.8 0.2 1 47 15 15 LYS CA C 53.86 0.2 1 48 15 15 LYS CB C 34.43 0.2 1 49 15 15 LYS N N 125.9 0.1 1 50 16 16 MET H H 8.22 0.02 1 51 16 16 MET C C 177.4 0.2 1 52 16 16 MET CA C 54.02 0.2 1 53 16 16 MET CB C 33.79 0.2 1 54 16 16 MET N N 121.2 0.1 1 55 17 17 LEU H H 8.90 0.02 1 56 17 17 LEU HD1 H 0.95 . 2 57 17 17 LEU HD2 H 0.91 . 2 58 17 17 LEU C C 178.3 0.2 1 59 17 17 LEU CA C 57.06 0.2 1 60 17 17 LEU CB C 40.51 0.2 1 61 17 17 LEU CD1 C 25.2 . 2 62 17 17 LEU CD2 C 24.3 . 2 63 17 17 LEU N N 124.8 0.1 1 64 18 18 ALA H H 8.44 0.02 1 65 18 18 ALA C C 177.7 0.2 1 66 18 18 ALA CA C 52.39 0.2 1 67 18 18 ALA CB C 17.61 0.2 1 68 18 18 ALA N N 119.4 0.1 1 69 19 19 GLY H H 7.84 0.02 1 70 19 19 GLY C C 173.4 0.2 1 71 19 19 GLY CA C 44.50 0.2 1 72 19 19 GLY N N 105.3 0.1 1 73 20 20 ASN H H 8.24 0.02 1 74 20 20 ASN HD21 H 7.74 . 2 75 20 20 ASN HD22 H 6.87 . 2 76 20 20 ASN C C 173.0 0.2 1 77 20 20 ASN CA C 52.89 0.2 1 78 20 20 ASN CB C 38.27 0.2 1 79 20 20 ASN N N 118.2 0.1 1 80 20 20 ASN ND2 N 113.7 . 1 81 21 21 GLU H H 8.42 0.02 1 82 21 21 GLU C C 175.5 0.2 1 83 21 21 GLU CA C 53.96 0.2 1 84 21 21 GLU CB C 32.62 0.2 1 85 21 21 GLU N N 117.4 0.1 1 86 22 22 PHE H H 8.56 0.02 1 87 22 22 PHE C C 172.0 0.2 1 88 22 22 PHE CA C 55.56 0.2 1 89 22 22 PHE CB C 39.67 0.2 1 90 22 22 PHE N N 117.0 0.1 1 91 23 23 GLN H H 8.60 0.02 1 92 23 23 GLN HE21 H 7.51 . 2 93 23 23 GLN HE22 H 6.92 . 2 94 23 23 GLN C C 176.2 0.2 1 95 23 23 GLN CA C 54.16 0.2 1 96 23 23 GLN CB C 31.18 0.2 1 97 23 23 GLN N N 117.6 0.1 1 98 23 23 GLN NE2 N 113.2 . 1 99 24 24 VAL H H 8.71 0.02 1 100 24 24 VAL HG1 H 0.90 . 2 101 24 24 VAL HG2 H 0.70 . 2 102 24 24 VAL C C 174.1 0.2 1 103 24 24 VAL CA C 58.95 0.2 1 104 24 24 VAL CB C 34.23 0.2 1 105 24 24 VAL CG1 C 22.80 . 2 106 24 24 VAL CG2 C 19.92 . 2 107 24 24 VAL N N 114.4 0.1 1 108 25 25 SER H H 8.59 0.02 1 109 25 25 SER C C 173.3 0.2 1 110 25 25 SER CA C 57.34 0.2 1 111 25 25 SER CB C 63.96 0.2 1 112 25 25 SER N N 117.7 0.1 1 113 26 26 LEU H H 8.79 0.02 1 114 26 26 LEU C C 175.6 0.2 1 115 26 26 LEU CA C 52.79 0.2 1 116 26 26 LEU CB C 43.33 0.2 1 117 26 26 LEU N N 124.9 0.1 1 118 27 27 SER C C 175.1 0.2 1 119 27 27 SER CA C 56.76 0.2 1 120 27 27 SER CB C 65.34 0.2 1 121 28 28 SER H H 8.97 0.02 1 122 28 28 SER C C 174.4 0.2 1 123 28 28 SER CA C 60.35 0.2 1 124 28 28 SER CB C 62.80 0.2 1 125 28 28 SER N N 116.8 0.1 1 126 29 29 SER H H 8.05 0.02 1 127 29 29 SER C C 174.6 0.2 1 128 29 29 SER CA C 57.69 0.2 1 129 29 29 SER CB C 63.39 0.2 1 130 29 29 SER N N 114.5 0.1 1 131 30 30 MET H H 8.49 0.02 1 132 30 30 MET CA C 55.3 0.2 1 133 30 30 MET CB C 29.3 0.2 1 134 30 30 MET N N 120.3 0.1 1 135 31 31 SER C C 174.9 0.2 1 136 31 31 SER CA C 55.67 0.2 1 137 31 31 SER CB C 66.50 0.2 1 138 32 32 VAL H H 9.46 0.02 1 139 32 32 VAL HG1 H 1.05 . 2 140 32 32 VAL HG2 H 0.98 . 2 141 32 32 VAL C C 177.5 0.2 1 142 32 32 VAL CA C 66.40 0.2 1 143 32 32 VAL CB C 30.55 0.2 1 144 32 32 VAL CG1 C 25.08 . 2 145 32 32 VAL CG2 C 22.47 . 2 146 32 32 VAL N N 121.5 0.1 1 147 33 33 SER H H 8.57 0.02 1 148 33 33 SER C C 177.5 0.2 1 149 33 33 SER CA C 61.79 0.2 1 150 33 33 SER CB C 61.75 0.2 1 151 33 33 SER N N 115.1 0.1 1 152 34 34 GLU H H 7.85 0.02 1 153 34 34 GLU C C 178.9 0.2 1 154 34 34 GLU CA C 58.82 0.2 1 155 34 34 GLU CB C 28.76 0.2 1 156 34 34 GLU N N 123.0 0.1 1 157 35 35 LEU H H 7.86 0.02 1 158 35 35 LEU HD1 H 0.79 . 2 159 35 35 LEU HD2 H 0.87 . 2 160 35 35 LEU C C 177.9 0.2 1 161 35 35 LEU CA C 58.08 0.2 1 162 35 35 LEU CB C 40.28 0.2 1 163 35 35 LEU CD1 C 27.49 . 2 164 35 35 LEU CD2 C 24.49 . 2 165 35 35 LEU N N 122.6 0.1 1 166 36 36 LYS H H 8.80 0.02 1 167 36 36 LYS C C 179.6 0.2 1 168 36 36 LYS CA C 58.93 0.2 1 169 36 36 LYS CB C 32.48 0.2 1 170 36 36 LYS N N 117.3 0.1 1 171 37 37 ALA H H 7.93 0.02 1 172 37 37 ALA C C 181.1 0.2 1 173 37 37 ALA CA C 54.62 0.2 1 174 37 37 ALA CB C 17.03 0.2 1 175 37 37 ALA N N 120.7 0.1 1 176 38 38 GLN H H 7.97 0.02 1 177 38 38 GLN C C 179.1 0.2 1 178 38 38 GLN CA C 57.91 0.2 1 179 38 38 GLN CB C 28.19 0.2 1 180 38 38 GLN N N 118.0 0.1 1 181 39 39 ILE H H 8.19 0.02 1 182 39 39 ILE HD1 H 0.88 . 1 183 39 39 ILE C C 178.1 0.2 1 184 39 39 ILE CA C 66.29 0.2 1 185 39 39 ILE CB C 35.92 0.2 1 186 39 39 ILE CD1 C 15.12 . 1 187 39 39 ILE N N 121.8 0.1 1 188 40 40 THR H H 9.03 0.02 1 189 40 40 THR C C 177.3 0.2 1 190 40 40 THR CA C 66.73 0.2 1 191 40 40 THR CB C 67.98 0.2 1 192 40 40 THR N N 119.6 0.1 1 193 41 41 GLN H H 7.78 0.02 1 194 41 41 GLN HE21 H 7.42 . 2 195 41 41 GLN HE22 H 6.84 . 2 196 41 41 GLN C C 176.8 0.2 1 197 41 41 GLN CA C 58.17 0.2 1 198 41 41 GLN CB C 27.65 0.2 1 199 41 41 GLN N N 119.5 0.1 1 200 41 41 GLN NE2 N 111.9 . 1 201 42 42 LYS H H 7.55 0.02 1 202 42 42 LYS C C 178.2 0.2 1 203 42 42 LYS CA C 57.41 0.2 1 204 42 42 LYS CB C 32.16 0.2 1 205 42 42 LYS N N 116.9 0.1 1 206 43 43 ILE H H 8.13 0.02 1 207 43 43 ILE HD1 H 0.65 . 1 208 43 43 ILE C C 177.6 0.2 1 209 43 43 ILE CA C 60.25 0.2 1 210 43 43 ILE CB C 39.18 0.2 1 211 43 43 ILE CD1 C 14.59 . 1 212 43 43 ILE N N 107.4 0.1 1 213 44 44 GLY H H 8.18 0.02 1 214 44 44 GLY C C 173.7 0.2 1 215 44 44 GLY CA C 46.19 0.2 1 216 44 44 GLY N N 111.2 0.1 1 217 45 45 VAL H H 6.03 0.02 1 218 45 45 VAL HG1 H 0.71 . 2 219 45 45 VAL HG2 H 0.83 . 2 220 45 45 VAL C C 175.5 0.2 1 221 45 45 VAL CA C 59.78 0.2 1 222 45 45 VAL CB C 32.13 0.2 1 223 45 45 VAL CG1 C 20.57 . 2 224 45 45 VAL CG2 C 22.47 . 2 225 45 45 VAL N N 114.8 0.1 1 226 46 46 HIS H H 8.21 0.02 1 227 46 46 HIS C C 176.4 0.2 1 228 46 46 HIS CA C 56.70 0.2 1 229 46 46 HIS CB C 31.62 0.2 1 230 46 46 HIS N N 126.8 0.1 1 231 47 47 ALA H H 9.29 0.02 1 232 47 47 ALA C C 181.5 0.2 1 233 47 47 ALA CA C 55.93 0.2 1 234 47 47 ALA CB C 17.09 0.2 1 235 47 47 ALA N N 126.1 0.1 1 236 48 48 PHE H H 9.00 0.02 1 237 48 48 PHE C C 175.5 0.2 1 238 48 48 PHE CA C 58.87 0.2 1 239 48 48 PHE CB C 36.11 0.2 1 240 48 48 PHE N N 114.0 0.1 1 241 49 49 GLN H H 6.87 0.02 1 242 49 49 GLN C C 174.8 0.2 1 243 49 49 GLN CA C 55.33 0.2 1 244 49 49 GLN CB C 30.54 0.2 1 245 49 49 GLN N N 117.5 0.1 1 246 50 50 GLN H H 7.32 0.02 1 247 50 50 GLN C C 175.6 0.2 1 248 50 50 GLN CA C 55.78 0.2 1 249 50 50 GLN CB C 29.46 0.2 1 250 50 50 GLN N N 116.8 0.1 1 251 51 51 ARG H H 8.85 0.02 1 252 51 51 ARG C C 175.6 0.2 1 253 51 51 ARG CA C 54.45 0.2 1 254 51 51 ARG CB C 29.34 0.2 1 255 51 51 ARG N N 124.4 0.1 1 256 52 52 LEU H H 8.78 0.02 1 257 52 52 LEU HD1 H 1.01 . 2 258 52 52 LEU HD2 H 0.83 . 2 259 52 52 LEU C C 176.3 0.2 1 260 52 52 LEU CA C 53.17 0.2 1 261 52 52 LEU CB C 45.42 0.2 1 262 52 52 LEU CD1 C 25.16 . 2 263 52 52 LEU CD2 C 26.92 . 2 264 52 52 LEU N N 125.5 0.1 1 265 53 53 ALA H H 8.66 0.02 1 266 53 53 ALA C C 175.6 0.2 1 267 53 53 ALA CA C 50.04 0.2 1 268 53 53 ALA CB C 21.90 0.2 1 269 53 53 ALA N N 124.0 0.1 1 270 54 54 VAL H H 8.97 0.02 1 271 54 54 VAL HG1 H 1.05 . 2 272 54 54 VAL HG2 H 1.05 . 2 273 54 54 VAL C C 174.9 0.2 1 274 54 54 VAL CA C 64.07 0.2 1 275 54 54 VAL CB C 31.71 0.2 1 276 54 54 VAL CG1 C 22.34 . 2 277 54 54 VAL CG2 C 22.98 . 2 278 54 54 VAL N N 121.6 0.1 1 279 55 55 HIS H H 8.20 0.02 1 280 55 55 HIS C C 175.0 0.2 1 281 55 55 HIS CA C 52.73 0.2 1 282 55 55 HIS CB C 33.41 0.2 1 283 55 55 HIS N N 127.5 0.1 1 284 56 56 PRO C C 177.3 0.2 1 285 56 56 PRO CA C 63.01 0.2 1 286 56 56 PRO CB C 32.91 0.2 1 287 57 57 SER H H 7.78 0.02 1 288 57 57 SER C C 175.8 0.2 1 289 57 57 SER CA C 60.22 0.2 1 290 57 57 SER CB C 62.43 0.2 1 291 57 57 SER N N 119.5 0.1 1 292 58 58 GLY H H 8.80 0.02 1 293 58 58 GLY C C 174.1 0.2 1 294 58 58 GLY CA C 45.11 0.2 1 295 58 58 GLY N N 109.9 0.1 1 296 59 59 VAL H H 7.31 0.02 1 297 59 59 VAL HG1 H 1.00 . 2 298 59 59 VAL HG2 H 0.93 . 2 299 59 59 VAL C C 175.3 0.2 1 300 59 59 VAL CA C 62.45 0.2 1 301 59 59 VAL CB C 31.59 0.2 1 302 59 59 VAL CG1 C 21.33 . 2 303 59 59 VAL CG2 C 21.84 . 2 304 59 59 VAL N N 120.9 0.1 1 305 60 60 ALA H H 8.57 0.02 1 306 60 60 ALA C C 178.8 0.2 1 307 60 60 ALA CA C 52.11 0.2 1 308 60 60 ALA CB C 18.28 0.2 1 309 60 60 ALA N N 128.8 0.1 1 310 61 61 LEU H H 8.11 0.02 1 311 61 61 LEU HD1 H 0.74 . 2 312 61 61 LEU HD2 H 0.74 . 2 313 61 61 LEU C C 177.1 0.2 1 314 61 61 LEU CA C 54.36 0.2 1 315 61 61 LEU CB C 40.83 0.2 1 316 61 61 LEU CD1 C 24.6 . 2 317 61 61 LEU CD2 C 26.6 . 2 318 61 61 LEU N N 120.6 0.1 1 319 62 62 GLN H H 9.47 0.02 1 320 62 62 GLN HE21 H 7.44 . 2 321 62 62 GLN HE22 H 6.61 . 2 322 62 62 GLN C C 176.4 0.2 1 323 62 62 GLN CA C 54.22 0.2 1 324 62 62 GLN CB C 29.34 0.2 1 325 62 62 GLN N N 123.2 0.1 1 326 62 62 GLN NE2 N 115.3 . 1 327 63 63 ASP H H 8.74 0.02 1 328 63 63 ASP C C 177.2 0.2 1 329 63 63 ASP CA C 56.14 0.2 1 330 63 63 ASP CB C 40.80 0.2 1 331 63 63 ASP N N 122.7 0.1 1 332 64 64 ARG H H 8.60 0.02 1 333 64 64 ARG C C 175.4 0.2 1 334 64 64 ARG CA C 56.99 0.2 1 335 64 64 ARG CB C 28.33 0.2 1 336 64 64 ARG N N 114.9 0.1 1 337 65 65 VAL H H 7.20 0.02 1 338 65 65 VAL C C 174.8 0.2 1 339 65 65 VAL CA C 58.90 0.2 1 340 65 65 VAL CB C 33.60 0.2 1 341 65 65 VAL N N 119.8 0.1 1 342 66 66 PRO C C 178.4 0.2 1 343 66 66 PRO CA C 63.19 0.2 1 344 66 66 PRO CB C 31.45 0.2 1 345 67 67 LEU H H 8.43 0.02 1 346 67 67 LEU HD1 H 0.78 . 2 347 67 67 LEU HD2 H 0.78 . 2 348 67 67 LEU C C 179.7 0.2 1 349 67 67 LEU CA C 58.33 0.2 1 350 67 67 LEU CB C 39.44 0.2 1 351 67 67 LEU CD1 C 27.52 . 2 352 67 67 LEU CD2 C 23.96 . 2 353 67 67 LEU N N 122.7 0.1 1 354 68 68 ALA H H 9.49 0.02 1 355 68 68 ALA C C 180.2 0.2 1 356 68 68 ALA CA C 53.84 0.2 1 357 68 68 ALA CB C 17.54 0.2 1 358 68 68 ALA N N 119.5 0.1 1 359 69 69 SER H H 7.32 0.02 1 360 69 69 SER C C 173.7 0.2 1 361 69 69 SER CA C 59.06 0.2 1 362 69 69 SER CB C 62.88 0.2 1 363 69 69 SER N N 111.7 0.1 1 364 70 70 GLN H H 7.63 0.02 1 365 70 70 GLN HE21 H 6.89 . 2 366 70 70 GLN HE22 H 8.25 . 2 367 70 70 GLN C C 174.9 0.2 1 368 70 70 GLN CA C 54.17 0.2 1 369 70 70 GLN CB C 28.50 0.2 1 370 70 70 GLN N N 117.5 0.1 1 371 70 70 GLN NE2 N 114.4 . 1 372 71 71 GLY H H 7.74 0.02 1 373 71 71 GLY C C 174.1 0.2 1 374 71 71 GLY CA C 45.03 0.2 1 375 71 71 GLY N N 105.3 0.1 1 376 72 72 LEU H H 7.11 0.02 1 377 72 72 LEU HD1 H 0.83 . 2 378 72 72 LEU HD2 H 0.89 . 2 379 72 72 LEU C C 174.9 0.2 1 380 72 72 LEU CA C 52.89 0.2 1 381 72 72 LEU CB C 41.89 0.2 1 382 72 72 LEU CD1 C 27.2 . 2 383 72 72 LEU CD2 C 25.2 . 2 384 72 72 LEU N N 119.0 0.1 1 385 73 73 GLY H H 7.68 0.02 1 386 73 73 GLY C C 181.5 0.2 1 387 73 73 GLY CA C 43.31 0.2 1 388 73 73 GLY N N 106.9 0.1 1 389 74 74 PRO C C 178.4 0.2 1 390 74 74 PRO CA C 63.23 0.2 1 391 74 74 PRO CB C 30.32 0.2 1 392 75 75 GLY H H 9.10 0.02 1 393 75 75 GLY C C 175.3 0.2 1 394 75 75 GLY CA C 45.01 0.2 1 395 75 75 GLY N N 113.4 0.1 1 396 76 76 SER H H 8.17 0.02 1 397 76 76 SER C C 171.6 0.2 1 398 76 76 SER CA C 60.25 0.2 1 399 76 76 SER CB C 64.14 0.2 1 400 76 76 SER N N 117.2 0.1 1 401 77 77 THR H H 8.94 0.02 1 402 77 77 THR C C 173.1 0.2 1 403 77 77 THR CA C 61.23 0.2 1 404 77 77 THR CB C 70.47 0.2 1 405 77 77 THR N N 117.5 0.1 1 406 78 78 VAL H H 8.96 0.02 1 407 78 78 VAL HG1 H 0.82 . 2 408 78 78 VAL HG2 H 0.87 . 2 409 78 78 VAL C C 172.7 0.2 1 410 78 78 VAL CA C 58.20 0.2 1 411 78 78 VAL CB C 34.10 0.2 1 412 78 78 VAL CG1 C 22.02 . 2 413 78 78 VAL CG2 C 23.28 . 2 414 78 78 VAL N N 120.2 0.1 1 415 79 79 LEU H H 9.30 0.02 1 416 79 79 LEU HD1 H 0.72 . 2 417 79 79 LEU HD2 H 0.81 . 2 418 79 79 LEU C C 175.3 0.2 1 419 79 79 LEU CA C 52.66 0.2 1 420 79 79 LEU CB C 43.05 0.2 1 421 79 79 LEU CD1 C 23.84 . 2 422 79 79 LEU CD2 C 25.17 . 2 423 79 79 LEU N N 124.9 0.1 1 424 80 80 LEU H H 8.77 0.02 1 425 80 80 LEU HD1 H 0.81 . 2 426 80 80 LEU HD2 H 0.84 . 2 427 80 80 LEU C C 174.0 0.2 1 428 80 80 LEU CA C 52.90 0.2 1 429 80 80 LEU CB C 43.25 0.2 1 430 80 80 LEU CD1 C 23.85 . 2 431 80 80 LEU CD2 C 28.09 . 2 432 80 80 LEU N N 126.8 0.1 1 433 81 81 VAL H H 8.87 0.02 1 434 81 81 VAL HG1 H 0.89 . 2 435 81 81 VAL HG2 H 0.95 . 2 436 81 81 VAL C C 173.5 0.2 1 437 81 81 VAL CA C 61.23 0.2 1 438 81 81 VAL CB C 33.70 0.2 1 439 81 81 VAL CG1 C 21.44 . 2 440 81 81 VAL CG2 C 22.22 . 2 441 81 81 VAL N N 128.5 0.1 1 442 82 82 VAL H H 8.43 0.02 1 443 82 82 VAL HG1 H 0.67 . 2 444 82 82 VAL HG2 H 0.77 . 2 445 82 82 VAL C C 175.6 0.2 1 446 82 82 VAL CA C 60.59 0.2 1 447 82 82 VAL CB C 31.88 0.2 1 448 82 82 VAL CG1 C 21.70 . 2 449 82 82 VAL CG2 C 21.86 . 2 450 82 82 VAL N N 125.5 0.1 1 451 83 83 ASP H H 9.02 0.02 1 452 83 83 ASP C C 175.6 0.2 1 453 83 83 ASP CA C 52.50 0.2 1 454 83 83 ASP CB C 41.28 0.2 1 455 83 83 ASP N N 130.4 0.1 1 456 84 84 LYS H H 8.71 0.02 1 457 84 84 LYS C C 177.2 0.2 1 458 84 84 LYS CA C 57.99 0.2 1 459 84 84 LYS CB C 31.57 0.2 1 460 84 84 LYS N N 123.5 0.1 1 461 85 85 CYS H H 8.77 0.02 1 462 85 85 CYS C C 175.2 0.2 1 463 85 85 CYS CA C 59.48 0.2 1 464 85 85 CYS CB C 26.01 0.2 1 465 85 85 CYS N N 111.8 0.1 1 466 86 86 ASP H H 8.24 0.02 1 467 86 86 ASP C C 176.0 0.2 1 468 86 86 ASP CA C 53.21 0.2 1 469 86 86 ASP CB C 41.04 0.2 1 470 86 86 ASP N N 117.1 0.1 1 471 87 87 GLU H H 8.35 0.02 1 472 87 87 GLU C C 174.6 0.2 1 473 87 87 GLU CA C 54.61 0.2 1 474 87 87 GLU CB C 27.84 0.2 1 475 87 87 GLU N N 120.7 0.1 1 476 88 88 PRO C C 175.8 0.2 1 477 88 88 PRO CA C 62.21 0.2 1 478 88 88 PRO CB C 31.36 0.2 1 479 89 89 LEU H H 9.16 0.02 1 480 89 89 LEU HD1 H 0.42 . 2 481 89 89 LEU HD2 H 0.73 . 2 482 89 89 LEU C C 174.2 0.2 1 483 89 89 LEU CA C 54.40 0.2 1 484 89 89 LEU CB C 43.00 0.2 1 485 89 89 LEU CD1 C 26.57 . 2 486 89 89 LEU CD2 C 26.64 . 2 487 89 89 LEU N N 120.4 0.1 1 488 90 90 SER H H 8.37 0.02 1 489 90 90 SER C C 173.7 0.2 1 490 90 90 SER CA C 57.09 0.2 1 491 90 90 SER CB C 63.99 0.2 1 492 90 90 SER N N 116.3 0.1 1 493 91 91 ILE H H 9.01 0.02 1 494 91 91 ILE HD1 H 0.52 . 1 495 91 91 ILE C C 173.0 0.2 1 496 91 91 ILE CA C 58.77 0.2 1 497 91 91 ILE CB C 40.96 0.2 1 498 91 91 ILE CD1 C 15.33 . 1 499 91 91 ILE N N 117.5 0.1 1 500 92 92 LEU H H 8.80 0.02 1 501 92 92 LEU HD1 H 0.74 . 2 502 92 92 LEU HD2 H 0.67 . 2 503 92 92 LEU C C 176.6 0.2 1 504 92 92 LEU CA C 53.01 0.2 1 505 92 92 LEU CB C 42.85 0.2 1 506 92 92 LEU CD1 C 25.56 . 2 507 92 92 LEU CD2 C 25.37 . 2 508 92 92 LEU N N 120.6 0.1 1 509 93 93 VAL H H 8.71 0.02 1 510 93 93 VAL HG1 H 0.30 . 2 511 93 93 VAL HG2 H 0.50 . 2 512 93 93 VAL C C 176.3 0.2 1 513 93 93 VAL CA C 59.88 0.2 1 514 93 93 VAL CB C 31.51 0.2 1 515 93 93 VAL CG1 C 20.4 . 2 516 93 93 VAL CG2 C 21.39 . 2 517 93 93 VAL N N 118.1 0.1 1 518 94 94 ARG H H 8.87 0.02 1 519 94 94 ARG C C 175.2 0.2 1 520 94 94 ARG CA C 53.96 0.2 1 521 94 94 ARG CB C 31.16 0.2 1 522 94 94 ARG N N 130.8 0.1 1 523 95 95 ASN H H 8.37 0.02 1 524 95 95 ASN C C 175.1 0.2 1 525 95 95 ASN CA C 50.70 0.2 1 526 95 95 ASN CB C 37.32 0.2 1 527 95 95 ASN N N 124.3 0.1 1 528 96 96 ASN H H 8.61 0.02 1 529 96 96 ASN HD21 H 6.96 . 2 530 96 96 ASN HD22 H 7.83 . 2 531 96 96 ASN C C 175.3 0.2 1 532 96 96 ASN CA C 54.92 0.2 1 533 96 96 ASN CB C 37.23 0.2 1 534 96 96 ASN N N 114.5 0.1 1 535 96 96 ASN ND2 N 114.5 . 1 536 97 97 LYS H H 7.65 0.02 1 537 97 97 LYS C C 176.7 0.2 1 538 97 97 LYS CA C 54.77 0.2 1 539 97 97 LYS CB C 31.11 0.2 1 540 97 97 LYS N N 118.5 0.1 1 541 98 98 GLY H H 7.88 0.02 1 542 98 98 GLY C C 173.2 0.2 1 543 98 98 GLY CA C 44.70 0.2 1 544 98 98 GLY N N 106.7 0.1 1 545 99 99 ARG H H 7.77 0.02 1 546 99 99 ARG C C 177.0 0.2 1 547 99 99 ARG CA C 54.57 0.2 1 548 99 99 ARG CB C 30.43 0.2 1 549 99 99 ARG N N 121.5 0.1 1 550 100 100 SER H H 9.36 0.02 1 551 100 100 SER C C 173.4 0.2 1 552 100 100 SER CA C 57.71 0.2 1 553 100 100 SER CB C 64.35 0.2 1 554 100 100 SER N N 126.5 0.1 1 555 101 101 SER H H 8.04 0.02 1 556 101 101 SER C C 171.5 0.2 1 557 101 101 SER CA C 57.69 0.2 1 558 101 101 SER CB C 64.83 0.2 1 559 101 101 SER N N 119.7 0.1 1 560 102 102 THR H H 8.31 0.02 1 561 102 102 THR C C 173.8 0.2 1 562 102 102 THR CA C 61.70 0.2 1 563 102 102 THR CB C 68.87 0.2 1 564 102 102 THR N N 118.3 0.1 1 565 103 103 TYR H H 9.25 0.02 1 566 103 103 TYR C C 173.6 0.2 1 567 103 103 TYR CA C 56.63 0.2 1 568 103 103 TYR CB C 40.57 0.2 1 569 103 103 TYR N N 125.0 0.1 1 570 104 104 GLU H H 8.76 0.02 1 571 104 104 GLU C C 176.2 0.2 1 572 104 104 GLU CA C 55.16 0.2 1 573 104 104 GLU CB C 29.31 0.2 1 574 104 104 GLU N N 123.2 0.1 1 575 105 105 VAL H H 9.32 0.02 1 576 105 105 VAL HG1 H 0.47 . 2 577 105 105 VAL HG2 H 0.80 . 2 578 105 105 VAL C C 173.7 0.2 1 579 105 105 VAL CA C 57.77 0.2 1 580 105 105 VAL CB C 35.23 0.2 1 581 105 105 VAL CG1 C 18.32 . 2 582 105 105 VAL CG2 C 22.39 . 2 583 105 105 VAL N N 120.3 0.1 1 584 106 106 ARG H H 7.64 0.02 1 585 106 106 ARG C C 177.8 0.2 1 586 106 106 ARG CA C 53.69 0.2 1 587 106 106 ARG CB C 33.40 0.2 1 588 106 106 ARG N N 113.8 0.1 1 589 107 107 LEU H H 9.85 0.02 1 590 107 107 LEU HD1 H 0.42 . 2 591 107 107 LEU HD2 H 0.96 . 2 592 107 107 LEU C C 176.0 0.2 1 593 107 107 LEU CA C 56.35 0.2 1 594 107 107 LEU CB C 39.79 0.2 1 595 107 107 LEU CD1 C 21.58 . 2 596 107 107 LEU CD2 C 25.89 . 2 597 107 107 LEU N N 119.9 0.1 1 598 108 108 THR H H 7.12 0.02 1 599 108 108 THR C C 175.9 0.2 1 600 108 108 THR CA C 61.35 0.2 1 601 108 108 THR CB C 68.34 0.2 1 602 108 108 THR N N 101.1 0.1 1 603 109 109 GLN H H 7.61 0.02 1 604 109 109 GLN HE21 H 7.23 . 2 605 109 109 GLN HE22 H 7.35 . 2 606 109 109 GLN C C 174.8 0.2 1 607 109 109 GLN CA C 54.32 0.2 1 608 109 109 GLN CB C 28.28 0.2 1 609 109 109 GLN N N 121.5 0.1 1 610 109 109 GLN NE2 N 113.6 . 1 611 110 110 THR H H 8.49 0.02 1 612 110 110 THR C C 176.5 0.2 1 613 110 110 THR CA C 60.26 0.2 1 614 110 110 THR CB C 70.86 0.2 1 615 110 110 THR N N 109.6 0.1 1 616 111 111 VAL H H 8.45 0.02 1 617 111 111 VAL HG1 H 0.71 . 2 618 111 111 VAL HG2 H 1.04 . 2 619 111 111 VAL C C 178.6 0.2 1 620 111 111 VAL CA C 65.83 0.2 1 621 111 111 VAL CB C 30.62 0.2 1 622 111 111 VAL CG1 C 21.52 . 2 623 111 111 VAL CG2 C 24.87 . 2 624 111 111 VAL N N 121.7 0.1 1 625 112 112 ALA H H 9.12 0.02 1 626 112 112 ALA C C 179.6 0.2 1 627 112 112 ALA CA C 54.81 0.2 1 628 112 112 ALA CB C 17.36 0.2 1 629 112 112 ALA N N 121.5 0.1 1 630 113 113 HIS H H 8.05 0.02 1 631 113 113 HIS C C 178.6 0.2 1 632 113 113 HIS CA C 59.41 0.2 1 633 113 113 HIS CB C 29.22 0.2 1 634 113 113 HIS N N 119.3 0.1 1 635 114 114 LEU H H 7.76 0.02 1 636 114 114 LEU HD1 H 0.45 . 2 637 114 114 LEU HD2 H 0.52 . 2 638 114 114 LEU C C 178.7 0.2 1 639 114 114 LEU CA C 57.22 0.2 1 640 114 114 LEU CB C 39.75 0.2 1 641 114 114 LEU CD1 C 22.20 . 2 642 114 114 LEU CD2 C 27.14 . 2 643 114 114 LEU N N 121.1 0.1 1 644 115 115 LYS H H 9.28 0.02 1 645 115 115 LYS C C 178.5 0.2 1 646 115 115 LYS CA C 60.83 0.2 1 647 115 115 LYS CB C 30.24 0.2 1 648 115 115 LYS N N 118.0 0.1 1 649 116 116 GLN H H 7.94 0.02 1 650 116 116 GLN HE21 H 7.54 . 2 651 116 116 GLN HE22 H 6.87 . 2 652 116 116 GLN C C 179.5 0.2 1 653 116 116 GLN CA C 60.82 0.2 1 654 116 116 GLN CB C 26.84 0.2 1 655 116 116 GLN N N 118.0 0.1 1 656 116 116 GLN NE2 N 112.0 . 1 657 117 117 GLN H H 7.65 0.02 1 658 117 117 GLN HE21 H 6.86 . 2 659 117 117 GLN HE22 H 7.56 . 2 660 117 117 GLN C C 179.4 0.2 1 661 117 117 GLN CA C 58.88 0.2 1 662 117 117 GLN CB C 29.34 0.2 1 663 117 117 GLN N N 120.2 0.1 1 664 117 117 GLN NE2 N 112.45 . 1 665 118 118 VAL H H 8.45 0.02 1 666 118 118 VAL HG1 H 0.53 . 2 667 118 118 VAL HG2 H 0.53 . 2 668 118 118 VAL C C 178.0 0.2 1 669 118 118 VAL CA C 63.72 0.2 1 670 118 118 VAL CB C 31.74 0.2 1 671 118 118 VAL CG1 C 22.97 . 2 672 118 118 VAL CG2 C 22.97 . 2 673 118 118 VAL N N 122.6 0.1 1 674 119 119 SER H H 9.14 0.02 1 675 119 119 SER C C 178.7 0.2 1 676 119 119 SER CA C 60.76 0.2 1 677 119 119 SER CB C 63.76 0.2 1 678 119 119 SER N N 114.4 0.1 1 679 120 120 GLY H H 7.81 0.02 1 680 120 120 GLY C C 174.8 0.2 1 681 120 120 GLY CA C 46.27 0.2 1 682 120 120 GLY N N 105.0 0.1 1 683 121 121 LEU H H 7.58 0.02 1 684 121 121 LEU HD1 H 0.78 . 2 685 121 121 LEU HD2 H 0.80 . 2 686 121 121 LEU C C 179.9 0.2 1 687 121 121 LEU CA C 57.71 0.2 1 688 121 121 LEU CB C 41.38 0.2 1 689 121 121 LEU CD1 C 24.07 . 2 690 121 121 LEU CD2 C 25.59 . 2 691 121 121 LEU N N 122.5 0.1 1 692 122 122 GLU H H 8.97 0.02 1 693 122 122 GLU C C 177.9 0.2 1 694 122 122 GLU CA C 55.74 0.2 1 695 122 122 GLU CB C 28.37 0.2 1 696 122 122 GLU N N 114.8 0.1 1 697 123 123 GLY H H 7.95 0.02 1 698 123 123 GLY C C 173.9 0.2 1 699 123 123 GLY CA C 45.99 0.2 1 700 123 123 GLY N N 107.8 0.1 1 701 124 124 VAL H H 6.85 0.02 1 702 124 124 VAL HG1 H 0.77 . 2 703 124 124 VAL HG2 H 0.97 . 2 704 124 124 VAL C C 175.0 0.2 1 705 124 124 VAL CA C 59.48 0.2 1 706 124 124 VAL CB C 33.98 0.2 1 707 124 124 VAL CG1 C 21.29 . 2 708 124 124 VAL CG2 C 22.18 . 2 709 124 124 VAL N N 116.9 0.1 1 710 125 125 GLN H H 8.75 0.02 1 711 125 125 GLN HE21 H 7.55 . 2 712 125 125 GLN HE22 H 6.96 . 2 713 125 125 GLN C C 176.7 0.2 1 714 125 125 GLN CA C 56.80 0.2 1 715 125 125 GLN CB C 28.74 0.2 1 716 125 125 GLN N N 127.6 0.1 1 717 125 125 GLN NE2 N 110.4 . 1 718 126 126 ASP H H 8.69 0.02 1 719 126 126 ASP C C 175.4 0.2 1 720 126 126 ASP CA C 56.77 0.2 1 721 126 126 ASP CB C 40.20 0.2 1 722 126 126 ASP N N 119.9 0.1 1 723 127 127 ASP H H 8.26 0.02 1 724 127 127 ASP C C 177.2 0.2 1 725 127 127 ASP CA C 53.91 0.2 1 726 127 127 ASP CB C 39.01 0.2 1 727 127 127 ASP N N 113.0 0.1 1 728 128 128 LEU H H 8.10 0.02 1 729 128 128 LEU HD1 H 0.85 . 2 730 128 128 LEU HD2 H 1.01 . 2 731 128 128 LEU C C 176.0 0.2 1 732 128 128 LEU CA C 54.09 0.2 1 733 128 128 LEU CB C 40.90 0.2 1 734 128 128 LEU CD1 C 23.03 . 2 735 128 128 LEU CD2 C 26.04 . 2 736 128 128 LEU N N 118.0 0.1 1 737 129 129 PHE H H 7.50 0.02 1 738 129 129 PHE C C 171.9 0.2 1 739 129 129 PHE CA C 55.37 0.2 1 740 129 129 PHE CB C 42.41 0.2 1 741 129 129 PHE N N 113.6 0.1 1 742 130 130 TRP H H 9.17 0.02 1 743 130 130 TRP HE1 H 10.05 . 1 744 130 130 TRP C C 173.4 0.2 1 745 130 130 TRP CA C 55.50 0.2 1 746 130 130 TRP CB C 31.98 0.2 1 747 130 130 TRP N N 118.3 0.1 1 748 130 130 TRP NE1 N 129.2 . 1 749 131 131 LEU H H 10.08 0.02 1 750 131 131 LEU HD1 H 0.83 . 2 751 131 131 LEU HD2 H 0.75 . 2 752 131 131 LEU C C 176.5 0.2 1 753 131 131 LEU CA C 52.25 0.2 1 754 131 131 LEU CB C 43.02 0.2 1 755 131 131 LEU CD1 C 23.35 . 2 756 131 131 LEU CD2 C 26.47 . 2 757 131 131 LEU N N 122.9 0.1 1 758 132 132 THR H H 8.83 0.02 1 759 132 132 THR C C 173.4 0.2 1 760 132 132 THR CA C 58.55 0.2 1 761 132 132 THR CB C 72.03 0.2 1 762 132 132 THR N N 109.6 0.1 1 763 133 133 PHE H H 8.68 0.02 1 764 133 133 PHE C C 174.6 0.2 1 765 133 133 PHE CA C 55.91 0.2 1 766 133 133 PHE CB C 42.22 0.2 1 767 133 133 PHE N N 119.3 0.1 1 768 134 134 GLU H H 9.27 0.02 1 769 134 134 GLU C C 176.2 0.2 1 770 134 134 GLU CA C 56.15 0.2 1 771 134 134 GLU CB C 25.79 0.2 1 772 134 134 GLU N N 127.8 0.1 1 773 135 135 GLY H H 8.51 0.02 1 774 135 135 GLY C C 173.6 0.2 1 775 135 135 GLY CA C 44.50 0.2 1 776 135 135 GLY N N 102.6 0.1 1 777 136 136 LYS H H 7.88 0.02 1 778 136 136 LYS C C 173.8 0.2 1 779 136 136 LYS CA C 52.71 0.2 1 780 136 136 LYS CB C 32.73 0.2 1 781 136 136 LYS N N 123.0 0.1 1 782 137 137 PRO C C 175.7 0.2 1 783 137 137 PRO CA C 61.77 0.2 1 784 137 137 PRO CB C 30.79 0.2 1 785 138 138 LEU H H 8.54 0.02 1 786 138 138 LEU C C 175.7 0.2 1 787 138 138 LEU CA C 53.51 0.2 1 788 138 138 LEU CB C 40.22 0.2 1 789 138 138 LEU N N 122.8 0.1 1 790 139 139 GLU H H 8.67 0.02 1 791 139 139 GLU C C 175.7 0.2 1 792 139 139 GLU CA C 56.26 0.2 1 793 139 139 GLU CB C 29.72 0.2 1 794 139 139 GLU N N 125.1 0.1 1 795 140 140 ASP H H 8.28 0.02 1 796 140 140 ASP C C 176.2 0.2 1 797 140 140 ASP CA C 57.30 0.2 1 798 140 140 ASP CB C 40.91 0.2 1 799 140 140 ASP N N 120.4 0.1 1 800 141 141 GLN H H 8.75 0.02 1 801 141 141 GLN HE21 H 7.64 . 2 802 141 141 GLN HE22 H 6.99 . 2 803 141 141 GLN C C 176.2 0.2 1 804 141 141 GLN CA C 55.74 0.2 1 805 141 141 GLN CB C 27.23 0.2 1 806 141 141 GLN N N 112.3 0.1 1 807 141 141 GLN NE2 N 112.3 . 1 808 142 142 LEU H H 8.00 0.02 1 809 142 142 LEU C C 173.8 0.2 1 810 142 142 LEU CA C 52.44 0.2 1 811 142 142 LEU CB C 40.18 0.2 1 812 142 142 LEU N N 122.5 0.1 1 813 143 143 PRO C C 177.6 0.2 1 814 143 143 PRO CA C 60.72 0.2 1 815 143 143 PRO CB C 30.43 0.2 1 816 144 144 LEU H H 8.82 0.02 1 817 144 144 LEU HD1 H 0.62 . 2 818 144 144 LEU HD2 H 0.74 . 2 819 144 144 LEU C C 179.8 0.2 1 820 144 144 LEU CA C 57.14 0.2 1 821 144 144 LEU CB C 40.36 0.2 1 822 144 144 LEU CD1 C 23.24 . 2 823 144 144 LEU CD2 C 25.85 . 2 824 144 144 LEU N N 120.8 0.1 1 825 145 145 GLY H H 8.94 0.02 1 826 145 145 GLY C C 175.3 0.2 1 827 145 145 GLY CA C 45.44 0.2 1 828 145 145 GLY N N 101.8 0.1 1 829 146 146 GLU H H 7.43 0.02 1 830 146 146 GLU C C 176.5 0.2 1 831 146 146 GLU CA C 56.81 0.2 1 832 146 146 GLU CB C 27.95 0.2 1 833 146 146 GLU N N 119.7 0.1 1 834 147 147 TYR H H 7.44 0.02 1 835 147 147 TYR C C 176.4 0.2 1 836 147 147 TYR CA C 58.02 0.2 1 837 147 147 TYR CB C 38.34 0.2 1 838 147 147 TYR N N 114.0 0.1 1 839 148 148 GLY H H 7.38 0.02 1 840 148 148 GLY C C 174.3 0.2 1 841 148 148 GLY CA C 46.43 0.2 1 842 148 148 GLY N N 105.1 0.1 1 843 149 149 LEU H H 5.99 0.02 1 844 149 149 LEU HD1 H -0.16 . 2 845 149 149 LEU HD2 H 0.37 . 2 846 149 149 LEU C C 174.3 0.2 1 847 149 149 LEU CA C 55.27 0.2 1 848 149 149 LEU CB C 41.43 0.2 1 849 149 149 LEU CD1 C 23.38 . 2 850 149 149 LEU CD2 C 26.50 . 2 851 149 149 LEU N N 115.7 0.1 1 852 150 150 LYS H H 7.80 0.02 1 853 150 150 LYS C C 172.9 0.2 1 854 150 150 LYS CA C 52.41 0.2 1 855 150 150 LYS CB C 32.52 0.2 1 856 150 150 LYS N N 119.8 0.1 1 857 151 151 PRO C C 177.8 0.2 1 858 151 151 PRO CA C 64.01 0.2 1 859 151 151 PRO CB C 30.00 0.2 1 860 152 152 LEU H H 9.80 0.02 1 861 152 152 LEU HD1 H 0.72 . 2 862 152 152 LEU HD2 H 0.88 . 2 863 152 152 LEU C C 176.1 0.2 1 864 152 152 LEU CA C 56.19 0.2 1 865 152 152 LEU CB C 36.87 0.2 1 866 152 152 LEU CD1 C 22.47 . 2 867 152 152 LEU CD2 C 25.41 . 2 868 152 152 LEU N N 118.2 0.1 1 869 153 153 SER H H 8.32 0.02 1 870 153 153 SER C C 172.0 0.2 1 871 153 153 SER CA C 61.10 0.2 1 872 153 153 SER CB C 64.50 0.2 1 873 153 153 SER N N 116.5 0.1 1 874 154 154 THR H H 8.57 0.02 1 875 154 154 THR C C 173.0 0.2 1 876 154 154 THR CA C 62.14 0.2 1 877 154 154 THR CB C 69.16 0.2 1 878 154 154 THR N N 116.9 0.1 1 879 155 155 VAL H H 9.16 0.02 1 880 155 155 VAL HG1 H 0.87 . 2 881 155 155 VAL HG2 H 0.72 . 2 882 155 155 VAL C C 174.1 0.2 1 883 155 155 VAL CA C 59.72 0.2 1 884 155 155 VAL CB C 32.93 0.2 1 885 155 155 VAL CG1 C 23.93 . 2 886 155 155 VAL CG2 C 23.02 . 2 887 155 155 VAL N N 127.9 0.1 1 888 156 156 PHE H H 9.17 0.02 1 889 156 156 PHE C C 175.1 0.2 1 890 156 156 PHE CA C 56.21 0.2 1 891 156 156 PHE CB C 39.07 0.2 1 892 156 156 PHE N N 124.6 0.1 1 893 157 157 MET H H 8.11 0.02 1 894 157 157 MET C C 174.0 0.2 1 895 157 157 MET CA C 55.35 0.2 1 896 157 157 MET CB C 34.01 0.2 1 897 157 157 MET N N 119.5 0.1 1 898 158 158 ASN H H 8.50 0.02 1 899 158 158 ASN HD21 H 5.66 . 2 900 158 158 ASN HD22 H 6.54 . 2 901 158 158 ASN C C 172.5 0.2 1 902 158 158 ASN CA C 51.59 0.2 1 903 158 158 ASN CB C 38.95 0.2 1 904 158 158 ASN N N 122.8 0.1 1 905 158 158 ASN ND2 N 115.3 . 1 906 159 159 LEU H H 8.65 0.02 1 907 159 159 LEU HD1 H 0.88 . 2 908 159 159 LEU HD2 H 0.92 . 2 909 159 159 LEU C C 177.2 0.2 1 910 159 159 LEU CA C 54.10 0.2 1 911 159 159 LEU CB C 41.25 0.2 1 912 159 159 LEU CD1 C 25.54 . 2 913 159 159 LEU CD2 C 23.57 . 2 914 159 159 LEU N N 122.0 0.1 1 915 160 160 ARG H H 8.43 0.02 1 916 160 160 ARG C C 175.6 0.2 1 917 160 160 ARG CA C 55.75 0.2 1 918 160 160 ARG CB C 29.99 0.2 1 919 160 160 ARG N N 121.4 0.1 1 920 161 161 LEU H H 8.50 0.02 1 921 161 161 LEU HD1 H 0.90 . 2 922 161 161 LEU HD2 H 0.95 . 2 923 161 161 LEU C C 177.2 0.2 1 924 161 161 LEU CA C 54.35 0.2 1 925 161 161 LEU CB C 41.19 0.2 1 926 161 161 LEU CD1 C 23.79 . 2 927 161 161 LEU CD2 C 25.34 . 2 928 161 161 LEU N N 123.2 0.1 1 929 162 162 ARG H H 8.48 0.02 1 930 162 162 ARG C C 176.6 0.2 1 931 162 162 ARG CA C 55.71 0.2 1 932 162 162 ARG CB C 29.70 0.2 1 933 162 162 ARG N N 122.2 0.1 1 934 163 163 GLY H H 8.51 0.02 1 935 163 163 GLY C C 173.5 0.2 1 936 163 163 GLY CA C 44.66 0.2 1 937 163 163 GLY N N 110.9 0.1 1 938 164 164 GLY H H 7.98 0.02 1 939 164 164 GLY C C 179.0 0.2 1 940 164 164 GLY CA C 45.43 0.2 1 941 164 164 GLY N N 115.0 0.1 1 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