data_4259 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequential Assignment and Solution Secondary Structure of Doubly Labelled Ribonuclease Sa ; _BMRB_accession_number 4259 _BMRB_flat_file_name bmr4259.str _Entry_type original _Submission_date 1998-10-29 _Accession_date 1999-03-25 _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 Laurents Douglas V. . 2 Perez-Canadillas 'Jose Manuel' . . 3 Bruix Marta . . 4 Santoro Jorge . . 5 Schell David . . 6 Hebert Eric J. . 7 Pace C. Nick . 8 Rico Manuel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 531 "13C chemical shifts" 183 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-11-23 original BMRB . stop_ _Original_release_date 1998-10-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Sequential Assignment and Solution Secondary Structure of Doubly Labelled Ribonuclease Sa ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99311320 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Laurents Douglas V. . 2 Perez-Canadillas 'Jose Manuel' . . 3 Santoro Jorge . . 4 Rico Manuel . . 5 Schell David . . 6 Hebert Eric J. . 7 Pace C. Nick . 8 Bruix Marta . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 14 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 89 _Page_last 90 _Year 1999 _Details . loop_ _Keyword 'Chemical shift index' 'NMR assignment' 'Protein stability' 'Ribonuclease Sa' 'Secondary Structure' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_one _Saveframe_category citation _Citation_full ; Laurents, DV, Perez-Ca?adillas, JM, Santoro, J, Rico, M. Schell, D, Hebert, EJ, Pace, CN & Bruix, M. "Sequential Assignment and Solution Secondary Strucuture of Doubly Labbelled Ribonuclease Sa" for submission to J. Biomol. NMR (1998) ; _Citation_title ; Sequential assignment and solution secondary structure of doubly labelled ribonuclease Sa. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10382311 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Laurents 'D V' V. . 2 Perez-Canadillas 'J M' M. . 3 Santoro J . . 4 Rico M . . 5 Schell D . . 6 Hebert 'E J' J. . 7 Pace 'C N' N. . 8 Bruix M . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 14 _Journal_issue 1 _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 89 _Page_last 90 _Year 1999 _Details . save_ save_citation_two _Saveframe_category citation _Citation_full ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. 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_RNAse-SA _Saveframe_category molecular_system _Mol_system_name RNAse-SA _Abbreviation_common RNAse-SA _Enzyme_commission_number 3.1.27.3 loop_ _Mol_system_component_name _Mol_label RNAse-SA $RNAse-SA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'fully oxidized' _Database_query_date . _Details ; Crystal structure is of RNAse SA at ph 6.7 in the presence of 22% ammonium sulfate and 0.1 m phosphate buffer, at room temperature. NMR assignments are at ph 5.5, no buffer at 303 K ; save_ ######################## # Monomeric polymers # ######################## save_RNAse-SA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RNAse-SA _Abbreviation_common RNAse-SA _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; DVSGTVCLSALPPEATDTLN LIASDGPFPYSQDGVVFQNR ESVLPTQSYGYYHEYTVITP GARTRGTRRIITGEATQEDY YTGDHYATFSLIDQTC ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 VAL 3 SER 4 GLY 5 THR 6 VAL 7 CYS 8 LEU 9 SER 10 ALA 11 LEU 12 PRO 13 PRO 14 GLU 15 ALA 16 THR 17 ASP 18 THR 19 LEU 20 ASN 21 LEU 22 ILE 23 ALA 24 SER 25 ASP 26 GLY 27 PRO 28 PHE 29 PRO 30 TYR 31 SER 32 GLN 33 ASP 34 GLY 35 VAL 36 VAL 37 PHE 38 GLN 39 ASN 40 ARG 41 GLU 42 SER 43 VAL 44 LEU 45 PRO 46 THR 47 GLN 48 SER 49 TYR 50 GLY 51 TYR 52 TYR 53 HIS 54 GLU 55 TYR 56 THR 57 VAL 58 ILE 59 THR 60 PRO 61 GLY 62 ALA 63 ARG 64 THR 65 ARG 66 GLY 67 THR 68 ARG 69 ARG 70 ILE 71 ILE 72 THR 73 GLY 74 GLU 75 ALA 76 THR 77 GLN 78 GLU 79 ASP 80 TYR 81 TYR 82 THR 83 GLY 84 ASP 85 HIS 86 TYR 87 ALA 88 THR 89 PHE 90 SER 91 LEU 92 ILE 93 ASP 94 GLN 95 THR 96 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RNAse-SA 'S. aureofaciens' 1894 Eubacteria . Streptomyces aureofaciens 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 $RNAse-SA 'recombinant technology' 'E. coli' Escherichia coli 'RY 1988' plasmid pEH100 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 $RNAse-SA . mM 1.5 2.0 . H2O 90 % . . . D2O 10 % . . . 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 $RNAse-SA . mM 1.5 2.0 . D2O 100 % . . . stop_ save_ save_sample_three _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNAse-SA . mM 1.5 2.0 [U-15N] H2O 90 % . . . D2O 10 % . . . stop_ save_ save_sample_four _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNAse-SA . mM 1.5 2.0 '[U-15N; 13C]' H2O 90 % . . . D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_software_one _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Task 'Used for assigning the spectra. Automatic peak picking in 2D' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label . save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details ; These are the conditions used for samples 1, 3 AND 4, where the solvent was H2O/D2O (90%/10%) by volume. The pH* was adjusted without buffer using small amounts of HCl or NaOH. There were no salts. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 5.5 0.1 n/a temperature 303.2 0.1 K stop_ save_ save_sample_conditions_two _Saveframe_category sample_conditions _Details ; These are the conditions used for sample 2, where the solvent was D2O. The pH* was adjusted without buffer using small amounts of HCl or NaOH. There were no salts. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 5.5 0.1 n/a temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0.00 internal direct . . . . DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label COSY NOESY TOCSY stop_ loop_ _Sample_label $sample_one $sample_two $sample_three stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name RNAse-SA _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 ASP HA H 4.38 . 1 2 . 1 ASP HB2 H 2.85 . 1 3 . 1 ASP HB3 H 2.70 . 1 4 . 1 ASP C C 167.7 . 1 5 . 1 ASP CA C 53.5 . 1 6 . 2 VAL H H 9.00 . 1 7 . 2 VAL HA H 4.06 . 1 8 . 2 VAL HB H 2.27 . 1 9 . 2 VAL HG1 H 1.27 . 1 10 . 2 VAL HG2 H 1.02 . 1 11 . 2 VAL C C 175.9 . 1 12 . 2 VAL CA C 63.0 . 1 13 . 2 VAL N N 121.7 . 1 14 . 3 SER H H 9.28 . 1 15 . 3 SER HA H 4.60 . 1 16 . 3 SER HB2 H 4.10 . 1 17 . 3 SER HB3 H 3.95 . 1 18 . 3 SER C C 171.9 . 1 19 . 3 SER CA C 59.2 . 1 20 . 3 SER N N 123.1 . 1 21 . 4 GLY H H 7.75 . 1 22 . 4 GLY HA2 H 4.28 . 1 23 . 4 GLY HA3 H 4.08 . 1 24 . 4 GLY C C 167.6 . 1 25 . 4 GLY CA C 45.3 . 1 26 . 4 GLY N N 109.4 . 1 27 . 5 THR H H 8.34 . 1 28 . 5 THR HA H 5.56 . 1 29 . 5 THR HB H 4.02 . 1 30 . 5 THR HG2 H 1.22 . 1 31 . 5 THR C C 171.2 . 1 32 . 5 THR CA C 60.6 . 1 33 . 5 THR N N 115.3 . 1 34 . 6 VAL H H 9.17 . 1 35 . 6 VAL HA H 4.59 . 1 36 . 6 VAL HB H 1.89 . 1 37 . 6 VAL HG1 H 0.95 . 1 38 . 6 VAL HG2 H 0.83 . 1 39 . 6 VAL C C 170.5 . 1 40 . 6 VAL CA C 59.0 . 1 41 . 6 VAL N N 123.5 . 1 42 . 7 CYS H H 8.83 . 1 43 . 7 CYS HA H 4.90 . 1 44 . 7 CYS HB2 H 3.31 . 1 45 . 7 CYS HB3 H 2.62 . 1 46 . 7 CYS C C 174.9 . 1 47 . 7 CYS CA C 56.0 . 1 48 . 7 CYS N N 126.1 . 1 49 . 8 LEU H H 8.52 . 1 50 . 8 LEU HA H 3.84 . 1 51 . 8 LEU HB2 H 2.05 . 1 52 . 8 LEU HB3 H 1.25 . 1 53 . 8 LEU HG H 1.45 . 1 54 . 8 LEU HD1 H 0.80 . 1 55 . 8 LEU HD2 H 0.91 . 1 56 . 8 LEU C C 181.0 . 1 57 . 8 LEU CA C 58.1 . 1 58 . 8 LEU N N 126.6 . 1 59 . 9 SER H H 9.20 . 1 60 . 9 SER HA H 4.11 . 1 61 . 9 SER HB2 H 3.93 . 1 62 . 9 SER HB3 H 3.93 . 1 63 . 9 SER C C 173.0 . 1 64 . 9 SER CA C 61.0 . 1 65 . 9 SER N N 113.6 . 1 66 . 10 ALA H H 7.56 . 1 67 . 10 ALA HA H 4.42 . 1 68 . 10 ALA HB H 1.43 . 1 69 . 10 ALA C C 178.7 . 1 70 . 10 ALA CA C 51.7 . 1 71 . 10 ALA N N 124.0 . 1 72 . 11 LEU H H 7.31 . 1 73 . 11 LEU HA H 4.38 . 1 74 . 11 LEU HB2 H 1.76 . 1 75 . 11 LEU HB3 H 0.87 . 1 76 . 11 LEU HG H 1.64 . 1 77 . 11 LEU HD1 H 0.43 . 1 78 . 11 LEU HD2 H 0.08 . 1 79 . 11 LEU CA C 52.2 . 1 80 . 11 LEU N N 120.6 . 1 81 . 12 PRO HA H 4.72 . 1 82 . 12 PRO HB2 H 2.70 . 1 83 . 12 PRO HB3 H 1.95 . 1 84 . 12 PRO HG2 H 2.15 . 1 85 . 12 PRO HG3 H 1.62 . 1 86 . 12 PRO HD2 H 3.70 . 1 87 . 12 PRO HD3 H 3.20 . 1 88 . 13 PRO HA H 4.37 . 1 89 . 13 PRO HB2 H 2.38 . 1 90 . 13 PRO HB3 H 2.23 . 1 91 . 13 PRO HG2 H 2.14 . 1 92 . 13 PRO HG3 H 2.02 . 1 93 . 13 PRO HD2 H 3.98 . 1 94 . 13 PRO HD3 H 3.85 . 1 95 . 13 PRO C C 179.7 . 1 96 . 13 PRO CA C 65.4 . 1 97 . 14 GLU H H 8.60 . 1 98 . 14 GLU HA H 4.24 . 1 99 . 14 GLU HB2 H 2.04 . 1 100 . 14 GLU HB3 H 1.95 . 1 101 . 14 GLU HG2 H 2.36 . 1 102 . 14 GLU HG3 H 2.18 . 1 103 . 14 GLU C C 181.2 . 1 104 . 14 GLU CA C 60.7 . 1 105 . 14 GLU N N 116.3 . 1 106 . 15 ALA H H 8.49 . 1 107 . 15 ALA HA H 4.20 . 1 108 . 15 ALA HB H 1.38 . 1 109 . 15 ALA C C 181.2 . 1 110 . 15 ALA CA C 60.7 . 1 111 . 15 ALA N N 121.7 . 1 112 . 16 THR H H 7.15 . 1 113 . 16 THR HA H 3.83 . 1 114 . 16 THR HB H 4.42 . 1 115 . 16 THR HG2 H 1.20 . 1 116 . 16 THR C C 174.9 . 1 117 . 16 THR CA C 67.6 . 1 118 . 16 THR N N 115.0 . 1 119 . 17 ASP H H 7.07 . 1 120 . 17 ASP HA H 4.42 . 1 121 . 17 ASP HB2 H 3.07 . 1 122 . 17 ASP HB3 H 2.81 . 1 123 . 17 ASP C C 180.9 . 1 124 . 17 ASP CA C 57.7 . 1 125 . 17 ASP N N 120.7 . 1 126 . 18 THR H H 8.25 . 1 127 . 18 THR HA H 4.23 . 1 128 . 18 THR HB H 4.00 . 1 129 . 18 THR C C 174.6 . 1 130 . 18 THR CA C 69.0 . 1 131 . 18 THR N N 116.8 . 1 132 . 19 LEU H H 7.94 . 1 133 . 19 LEU HA H 3.93 . 1 134 . 19 LEU HB2 H 1.97 . 1 135 . 19 LEU HB3 H 1.48 . 1 136 . 19 LEU HG H 1.75 . 1 137 . 19 LEU HD1 H 0.79 . 1 138 . 19 LEU HD2 H 0.76 . 1 139 . 19 LEU C C 182.9 . 1 140 . 19 LEU CA C 58.6 . 1 141 . 19 LEU N N 121.1 . 1 142 . 20 ASN H H 8.32 . 1 143 . 20 ASN HA H 4.53 . 1 144 . 20 ASN HB2 H 3.04 . 1 145 . 20 ASN HB3 H 2.82 . 1 146 . 20 ASN HD21 H 7.65 . 1 147 . 20 ASN HD22 H 6.87 . 1 148 . 20 ASN C C 179.0 . 1 149 . 20 ASN CA C 55.9 . 1 150 . 20 ASN N N 119.6 . 1 151 . 20 ASN ND2 N 112.2 . 1 152 . 21 LEU H H 8.12 . 1 153 . 21 LEU HA H 4.30 . 1 154 . 21 LEU HB2 H 2.19 . 1 155 . 21 LEU HB3 H 2.19 . 1 156 . 21 LEU HG H 1.82 . 1 157 . 21 LEU HD1 H 1.07 . 1 158 . 21 LEU HD2 H 0.68 . 1 159 . 21 LEU C C 183.0 . 1 160 . 21 LEU CA C 56.8 . 1 161 . 21 LEU N N 122.4 . 1 162 . 22 ILE H H 8.72 . 1 163 . 22 ILE HA H 3.58 . 1 164 . 22 ILE HB H 1.73 . 1 165 . 22 ILE HG12 H 1.44 . 1 166 . 22 ILE HG13 H -0.80 . 1 167 . 22 ILE HG2 H 0.71 . 1 168 . 22 ILE HD1 H 0.30 . 1 169 . 22 ILE C C 182.7 . 1 170 . 22 ILE CA C 66.7 . 1 171 . 22 ILE N N 122.0 . 1 172 . 23 ALA H H 7.62 . 1 173 . 23 ALA HA H 4.21 . 1 174 . 23 ALA HB H 1.58 . 1 175 . 23 ALA C C 180.8 . 1 176 . 23 ALA CA C 55.7 . 1 177 . 23 ALA N N 121.1 . 1 178 . 24 SER H H 7.80 . 1 179 . 24 SER HA H 4.46 . 1 180 . 24 SER HB2 H 4.28 . 1 181 . 24 SER HB3 H 3.70 . 1 182 . 24 SER C C 171.0 . 1 183 . 24 SER CA C 58.4 . 1 184 . 24 SER N N 111.6 . 1 185 . 25 ASP H H 8.03 . 1 186 . 25 ASP HA H 4.46 . 1 187 . 25 ASP HB2 H 3.24 . 1 188 . 25 ASP HB3 H 2.68 . 1 189 . 25 ASP C C 172.9 . 1 190 . 25 ASP CA C 55.1 . 1 191 . 25 ASP N N 121.0 . 1 192 . 26 GLY H H 8.57 . 1 193 . 26 GLY HA2 H 3.46 . 1 194 . 26 GLY HA3 H 1.71 . 1 195 . 26 GLY CA C 42.8 . 1 196 . 26 GLY N N 107.7 . 1 197 . 27 PRO HA H 4.44 . 1 198 . 27 PRO HB2 H 2.37 . 1 199 . 27 PRO HB3 H 1.96 . 1 200 . 27 PRO HG2 H 1.89 . 1 201 . 27 PRO HG3 H 1.85 . 1 202 . 27 PRO HD2 H 3.34 . 1 203 . 27 PRO HD3 H 3.47 . 1 204 . 27 PRO C C 173.7 . 1 205 . 27 PRO CA C 62.3 . 1 206 . 28 PHE H H 9.00 . 1 207 . 28 PHE HA H 5.05 . 1 208 . 28 PHE HB2 H 3.78 . 1 209 . 28 PHE HB3 H 2.99 . 1 210 . 28 PHE HD1 H 7.52 . 1 211 . 28 PHE HD2 H 7.52 . 1 212 . 28 PHE HE1 H 7.19 . 1 213 . 28 PHE HE2 H 7.19 . 1 214 . 28 PHE HZ H 7.31 . 1 215 . 28 PHE CA C 56.7 . 1 216 . 28 PHE N N 121.3 . 1 217 . 29 PRO HA H 4.36 . 1 218 . 29 PRO HB2 H 2.45 . 1 219 . 29 PRO HB3 H 2.35 . 1 220 . 29 PRO HG2 H 2.22 . 1 221 . 29 PRO HG3 H 2.22 . 1 222 . 29 PRO HD2 H 4.51 . 1 223 . 29 PRO HD3 H 4.55 . 1 224 . 29 PRO C C 175.1 . 1 225 . 29 PRO CA C 64.9 . 1 226 . 30 TYR H H 7.63 . 1 227 . 30 TYR HA H 4.93 . 1 228 . 30 TYR HB2 H 3.40 . 1 229 . 30 TYR HB3 H 2.73 . 1 230 . 30 TYR HD1 H 7.38 . 1 231 . 30 TYR HD2 H 7.38 . 1 232 . 30 TYR HE1 H 6.80 . 1 233 . 30 TYR HE2 H 6.80 . 1 234 . 30 TYR C C 177.7 . 1 235 . 30 TYR CA C 57.3 . 1 236 . 30 TYR N N 115.7 . 1 237 . 31 SER H H 9.25 . 1 238 . 31 SER HA H 4.28 . 1 239 . 31 SER C C 174.0 . 1 240 . 31 SER CA C 61.1 . 1 241 . 31 SER N N 124.0 . 1 242 . 32 GLN H H 8.13 . 1 243 . 32 GLN HA H 4.14 . 1 244 . 32 GLN HB2 H 2.21 . 1 245 . 32 GLN HB3 H 1.62 . 1 246 . 32 GLN HG2 H 2.51 . 1 247 . 32 GLN HG3 H 2.38 . 1 248 . 32 GLN HE21 H 7.42 . 1 249 . 32 GLN HE22 H 6.77 . 1 250 . 32 GLN C C 173.5 . 1 251 . 32 GLN CA C 57.1 . 1 252 . 32 GLN N N 117.6 . 1 253 . 32 GLN NE2 N 111.1 . 1 254 . 33 ASP H H 7.52 . 1 255 . 33 ASP HA H 4.52 . 1 256 . 33 ASP HB2 H 3.00 . 1 257 . 33 ASP HB3 H 1.99 . 1 258 . 33 ASP C C 175.9 . 1 259 . 33 ASP CA C 56.4 . 1 260 . 33 ASP N N 120.0 . 1 261 . 34 GLY H H 8.67 . 1 262 . 34 GLY HA2 H 3.94 . 1 263 . 34 GLY HA3 H 2.62 . 1 264 . 34 GLY C C 171.8 . 1 265 . 34 GLY CA C 44.8 . 1 266 . 34 GLY N N 112.8 . 1 267 . 35 VAL H H 7.36 . 1 268 . 35 VAL HA H 4.27 . 1 269 . 35 VAL HB H 2.35 . 1 270 . 35 VAL HG1 H 1.08 . 1 271 . 35 VAL HG2 H 1.04 . 1 272 . 35 VAL C C 173.6 . 1 273 . 35 VAL CA C 61.7 . 1 274 . 35 VAL N N 117.6 . 1 275 . 36 VAL H H 8.14 . 1 276 . 36 VAL HA H 3.65 . 1 277 . 36 VAL HB H 1.75 . 1 278 . 36 VAL HG1 H 0.79 . 1 279 . 36 VAL HG2 H 0.15 . 1 280 . 36 VAL C C 175.8 . 1 281 . 36 VAL CA C 63.4 . 1 282 . 36 VAL N N 122.2 . 1 283 . 37 PHE H H 8.14 . 1 284 . 37 PHE HA H 4.81 . 1 285 . 37 PHE HB2 H 2.69 . 1 286 . 37 PHE HB3 H 2.64 . 1 287 . 37 PHE HD1 H 6.86 . 1 288 . 37 PHE HD2 H 6.86 . 1 289 . 37 PHE HE1 H 6.68 . 1 290 . 37 PHE HE2 H 6.68 . 1 291 . 37 PHE HZ H 7.29 . 1 292 . 37 PHE C C 171.9 . 1 293 . 37 PHE CA C 55.6 . 1 294 . 37 PHE N N 129.2 . 1 295 . 38 GLN H H 8.77 . 1 296 . 38 GLN HA H 3.69 . 1 297 . 38 GLN HB2 H 1.98 . 1 298 . 38 GLN HB3 H 1.76 . 1 299 . 38 GLN HG2 H 2.40 . 1 300 . 38 GLN HG3 H 2.27 . 1 301 . 38 GLN HE21 H 7.66 . 1 302 . 38 GLN HE22 H 6.91 . 1 303 . 38 GLN C C 174.0 . 1 304 . 38 GLN CA C 57.4 . 1 305 . 38 GLN N N 126.5 . 1 306 . 38 GLN NE2 N 112.1 . 1 307 . 39 ASN H H 5.48 . 1 308 . 39 ASN HA H 3.74 . 1 309 . 39 ASN HB2 H 3.35 . 1 310 . 39 ASN HB3 H 1.60 . 1 311 . 39 ASN HD21 H 8.21 . 1 312 . 39 ASN HD22 H 6.99 . 1 313 . 39 ASN C C 177.4 . 1 314 . 39 ASN CA C 53.3 . 1 315 . 39 ASN N N 113.6 . 1 316 . 39 ASN ND2 N 112.7 . 1 317 . 40 ARG H H 8.39 . 1 318 . 40 ARG HA H 3.81 . 1 319 . 40 ARG HB2 H 1.69 . 1 320 . 40 ARG HB3 H 1.63 . 1 321 . 40 ARG HG2 H 1.51 . 1 322 . 40 ARG HG3 H 1.51 . 1 323 . 40 ARG HD2 H 3.12 . 1 324 . 40 ARG HD3 H 3.12 . 1 325 . 40 ARG HE H 7.17 . 1 326 . 40 ARG C C 177.6 . 1 327 . 40 ARG CA C 59.0 . 1 328 . 40 ARG N N 118.5 . 1 329 . 41 GLU H H 8.18 . 1 330 . 41 GLU HA H 4.33 . 1 331 . 41 GLU HB2 H 2.04 . 1 332 . 41 GLU HB3 H 2.02 . 1 333 . 41 GLU HG2 H 2.26 . 1 334 . 41 GLU HG3 H 2.19 . 1 335 . 41 GLU C C 174.0 . 1 336 . 41 GLU CA C 56.5 . 1 337 . 41 GLU N N 116.5 . 1 338 . 42 SER H H 7.81 . 1 339 . 42 SER HA H 4.09 . 1 340 . 42 SER HB2 H 3.91 . 1 341 . 42 SER HB3 H 3.70 . 1 342 . 42 SER C C 170.3 . 1 343 . 42 SER CA C 59.0 . 1 344 . 42 SER N N 110.7 . 1 345 . 43 VAL H H 7.84 . 1 346 . 43 VAL HA H 3.67 . 1 347 . 43 VAL HB H 1.88 . 1 348 . 43 VAL HG1 H 1.08 . 1 349 . 43 VAL HG2 H 1.08 . 1 350 . 43 VAL C C 179.5 . 1 351 . 43 VAL CA C 65.4 . 1 352 . 43 VAL N N 118.2 . 1 353 . 44 LEU H H 7.65 . 1 354 . 44 LEU HA H 4.13 . 1 355 . 44 LEU HB2 H 0.76 . 1 356 . 44 LEU HB3 H 0.61 . 1 357 . 44 LEU HG H 0.23 . 1 358 . 44 LEU HD1 H -0.74 . 1 359 . 44 LEU HD2 H -0.76 . 1 360 . 44 LEU CA C 52.2 . 1 361 . 44 LEU N N 118 . 1 362 . 45 PRO HA H 4.25 . 1 363 . 45 PRO HB2 H 2.20 . 1 364 . 45 PRO HB3 H 1.60 . 1 365 . 45 PRO HG2 H 2.34 . 1 366 . 45 PRO HG3 H 2.06 . 1 367 . 45 PRO HD2 H 3.44 . 1 368 . 45 PRO HD3 H 3.44 . 1 369 . 45 PRO C C 178.5 . 1 370 . 45 PRO CA C 63.4 . 1 371 . 46 THR H H 8.63 . 1 372 . 46 THR HA H 3.95 . 1 373 . 46 THR HB H 3.93 . 1 374 . 46 THR HG2 H 1.18 . 1 375 . 46 THR C C 171.8 . 1 376 . 46 THR CA C 64.9 . 1 377 . 46 THR N N 122.3 . 1 378 . 47 GLN H H 8.70 . 1 379 . 47 GLN HA H 4.72 . 1 380 . 47 GLN HB2 H 0.86 . 1 381 . 47 GLN HB3 H 0.69 . 1 382 . 47 GLN HG2 H 1.80 . 1 383 . 47 GLN HG3 H 0.84 . 1 384 . 47 GLN HE21 H 7.22 . 1 385 . 47 GLN HE22 H 6.11 . 1 386 . 47 GLN C C 174.8 . 1 387 . 47 GLN CA C 53.4 . 1 388 . 47 GLN N N 126.5 . 1 389 . 47 GLN NE2 N 107.9 . 1 390 . 48 SER H H 8.96 . 1 391 . 48 SER HA H 4.28 . 1 392 . 48 SER HB2 H 3.98 . 1 393 . 48 SER HB3 H 3.87 . 1 394 . 48 SER C C 171.1 . 1 395 . 48 SER CA C 59.2 . 1 396 . 48 SER N N 117.5 . 1 397 . 49 TYR H H 8.80 . 1 398 . 49 TYR HA H 4.10 . 1 399 . 49 TYR HB2 H 3.14 . 1 400 . 49 TYR HB3 H 2.90 . 1 401 . 49 TYR HD1 H 7.11 . 1 402 . 49 TYR HD2 H 7.11 . 1 403 . 49 TYR HE1 H 6.73 . 1 404 . 49 TYR HE2 H 6.73 . 1 405 . 49 TYR C C 176.5 . 1 406 . 49 TYR CA C 61.2 . 1 407 . 49 TYR N N 124.6 . 1 408 . 50 GLY H H 8.18 . 1 409 . 50 GLY HA2 H 4.33 . 1 410 . 50 GLY HA3 H 2.98 . 1 411 . 50 GLY C C 168.2 . 1 412 . 50 GLY CA C 44.5 . 1 413 . 50 GLY N N 118.1 . 1 414 . 51 TYR H H 7.76 . 1 415 . 51 TYR HA H 3.96 . 1 416 . 51 TYR HB2 H 2.24 . 1 417 . 51 TYR HB3 H 3.03 . 1 418 . 51 TYR HD1 H 6.83 . 1 419 . 51 TYR HD2 H 7.45 . 1 420 . 51 TYR C C 174.7 . 1 421 . 51 TYR CA C 60.5 . 1 422 . 51 TYR N N 122.2 . 1 423 . 52 TYR H H 8.33 . 1 424 . 52 TYR HA H 6.32 . 1 425 . 52 TYR HB2 H 3.45 . 1 426 . 52 TYR HB3 H 3.11 . 1 427 . 52 TYR HD1 H 7.11 . 1 428 . 52 TYR HD2 H 7.45 . 1 429 . 52 TYR HE1 H 6.70 . 1 430 . 52 TYR HE2 H 6.98 . 1 431 . 52 TYR HH H 10.50 . 1 432 . 52 TYR C C 177.6 . 1 433 . 52 TYR CA C 55.3 . 1 434 . 52 TYR N N 112.9 . 1 435 . 53 HIS H H 8.72 . 1 436 . 53 HIS HA H 5.24 . 1 437 . 53 HIS HB2 H 3.07 . 1 438 . 53 HIS HB3 H 2.59 . 1 439 . 53 HIS HD2 H 7.29 . 1 440 . 53 HIS HE1 H 8.51 . 1 441 . 53 HIS C C 167.6 . 1 442 . 53 HIS CA C 55.8 . 1 443 . 53 HIS N N 117.5 . 1 444 . 54 GLU H H 8.50 . 1 445 . 54 GLU HA H 5.50 . 1 446 . 54 GLU HB2 H 1.97 . 1 447 . 54 GLU HB3 H 1.97 . 1 448 . 54 GLU HG2 H 2.15 . 1 449 . 54 GLU HG3 H 2.08 . 1 450 . 54 GLU C C 169.5 . 1 451 . 54 GLU CA C 54.6 . 1 452 . 54 GLU N N 118.4 . 1 453 . 55 TYR H H 9.10 . 1 454 . 55 TYR HA H 4.53 . 1 455 . 55 TYR HB2 H 2.89 . 1 456 . 55 TYR HB3 H 2.59 . 1 457 . 55 TYR HD1 H 6.31 . 1 458 . 55 TYR HD2 H 7.07 . 1 459 . 55 TYR HE1 H 6.12 . 1 460 . 55 TYR HE2 H 6.83 . 1 461 . 55 TYR C C 173.7 . 1 462 . 55 TYR CA C 57.6 . 1 463 . 55 TYR N N 118.5 . 1 464 . 56 THR H H 9.54 . 1 465 . 56 THR HA H 3.92 . 1 466 . 56 THR HB H 4.43 . 1 467 . 56 THR HG2 H 1.15 . 1 468 . 56 THR C C 172.2 . 1 469 . 56 THR CA C 61.6 . 1 470 . 56 THR N N 120.9 . 1 471 . 57 VAL H H 7.59 . 1 472 . 57 VAL HA H 4.27 . 1 473 . 57 VAL HB H 1.85 . 1 474 . 57 VAL HG1 H 1.12 . 1 475 . 57 VAL HG2 H 0.93 . 1 476 . 57 VAL C C 170.3 . 1 477 . 57 VAL CA C 61.5 . 1 478 . 57 VAL N N 128.6 . 1 479 . 58 ILE H H 9.06 . 1 480 . 58 ILE HA H 3.92 . 1 481 . 58 ILE HB H 1.84 . 1 482 . 58 ILE HG12 H 1.75 . 1 483 . 58 ILE HG13 H 1.60 . 1 484 . 58 ILE HG2 H 0.92 . 1 485 . 58 ILE HD1 H 1.04 . 1 486 . 58 ILE C C 175.9 . 1 487 . 58 ILE CA C 62.4 . 1 488 . 58 ILE N N 130.5 . 1 489 . 59 THR H H 8.86 . 1 490 . 59 THR HA H 4.63 . 1 491 . 59 THR HB H 4.08 . 1 492 . 59 THR HG2 H 1.18 . 1 493 . 59 THR CA C 60.3 . 1 494 . 59 THR N N 123.3 . 1 495 . 60 PRO HA H 4.28 . 1 496 . 60 PRO HB2 H 2.33 . 1 497 . 60 PRO HB3 H 1.94 . 1 498 . 60 PRO HG2 H 2.00 . 1 499 . 60 PRO HG3 H 2.00 . 1 500 . 60 PRO HD2 H 3.93 . 1 501 . 60 PRO HD3 H 3.77 . 1 502 . 60 PRO C C 178.5 . 1 503 . 60 PRO CA C 63.8 . 1 504 . 61 GLY H H 8.87 . 1 505 . 61 GLY HA2 H 4.22 . 1 506 . 61 GLY HA3 H 3.71 . 1 507 . 61 GLY C C 171.0 . 1 508 . 61 GLY CA C 45.4 . 1 509 . 61 GLY N N 112.7 . 1 510 . 62 ALA H H 7.75 . 1 511 . 62 ALA HA H 4.47 . 1 512 . 62 ALA HB H 1.54 . 1 513 . 62 ALA C C 180.0 . 1 514 . 62 ALA CA C 52.4 . 1 515 . 62 ALA N N 123.0 . 1 516 . 63 ARG H H 8.94 . 1 517 . 63 ARG HA H 4.46 . 1 518 . 63 ARG HB2 H 2.12 . 1 519 . 63 ARG HB3 H 1.85 . 1 520 . 63 ARG HG2 H 1.77 . 1 521 . 63 ARG HG3 H 1.73 . 1 522 . 63 ARG HD2 H 3.26 . 1 523 . 63 ARG HD3 H 3.26 . 1 524 . 63 ARG HE H 7.23 . 1 525 . 63 ARG C C 174.4 . 1 526 . 63 ARG CA C 56.4 . 1 527 . 63 ARG N N 120.4 . 1 528 . 64 THR H H 7.37 . 1 529 . 64 THR HA H 4.70 . 1 530 . 64 THR HB H 4.58 . 1 531 . 64 THR HG2 H 1.21 . 1 532 . 64 THR C C 170.0 . 1 533 . 64 THR CA C 59.6 . 1 534 . 64 THR N N 109.0 . 1 535 . 65 ARG H H 8.42 . 1 536 . 65 ARG HA H 3.70 . 1 537 . 65 ARG HB2 H 1.50 . 1 538 . 65 ARG HB3 H 0.62 . 1 539 . 65 ARG HG2 H 1.14 . 1 540 . 65 ARG HG3 H 1.01 . 1 541 . 65 ARG HD2 H 2.69 . 1 542 . 65 ARG HD3 H 2.83 . 1 543 . 65 ARG HE H 6.71 . 1 544 . 65 ARG C C 180.5 . 1 545 . 65 ARG CA C 58.7 . 1 546 . 65 ARG N N 117.0 . 1 547 . 66 GLY H H 8.36 . 1 548 . 66 GLY HA2 H 3.93 . 1 549 . 66 GLY HA3 H 3.90 . 1 550 . 66 GLY C C 174.4 . 1 551 . 66 GLY CA C 45.2 . 1 552 . 66 GLY N N 107.5 . 1 553 . 67 THR H H 9.28 . 1 554 . 67 THR HA H 4.10 . 1 555 . 67 THR HB H 4.29 . 1 556 . 67 THR HG2 H 1.01 . 1 557 . 67 THR C C 171.7 . 1 558 . 67 THR CA C 62.6 . 1 559 . 67 THR N N 111.7 . 1 560 . 68 ARG H H 8.53 . 1 561 . 68 ARG HA H 5.36 . 1 562 . 68 ARG HB2 H 2.29 . 1 563 . 68 ARG HB3 H 1.42 . 1 564 . 68 ARG HG2 H 1.77 . 1 565 . 68 ARG HG3 H 1.64 . 1 566 . 68 ARG HD2 H 3.58 . 1 567 . 68 ARG HD3 H 3.30 . 1 568 . 68 ARG C C 180.1 . 1 569 . 68 ARG CA C 55.4 . 1 570 . 68 ARG N N 121.8 . 1 571 . 69 ARG H H 9.20 . 1 572 . 69 ARG HA H 5.23 . 1 573 . 69 ARG HB2 H 1.65 . 1 574 . 69 ARG HB3 H 1.40 . 1 575 . 69 ARG HG2 H 1.21 . 1 576 . 69 ARG HG3 H 1.21 . 1 577 . 69 ARG HD2 H 3.39 . 1 578 . 69 ARG HD3 H 2.81 . 1 579 . 69 ARG C C 172.4 . 1 580 . 69 ARG CA C 53.8 . 1 581 . 69 ARG N N 123.9 . 1 582 . 70 ILE H H 8.90 . 1 583 . 70 ILE HA H 5.37 . 1 584 . 70 ILE HB H 1.56 . 1 585 . 70 ILE HG12 H 1.31 . 1 586 . 70 ILE HG13 H 0.89 . 1 587 . 70 ILE HG2 H 0.90 . 1 588 . 70 ILE HD1 H 1.83 . 1 589 . 70 ILE C C 172.5 . 1 590 . 70 ILE CA C 59.9 . 1 591 . 70 ILE N N 118.5 . 1 592 . 71 ILE H H 9.52 . 1 593 . 71 ILE HA H 5.66 . 1 594 . 71 ILE HB H 1.76 . 1 595 . 71 ILE HG12 H 0.89 . 1 596 . 71 ILE HG13 H 0.77 . 1 597 . 71 ILE HG2 H 0.72 . 1 598 . 71 ILE HD1 H 0.51 . 1 599 . 71 ILE C C 176.4 . 1 600 . 71 ILE CA C 57.2 . 1 601 . 71 ILE N N 129.1 . 1 602 . 72 THR H H 9.77 . 1 603 . 72 THR HA H 5.43 . 1 604 . 72 THR HB H 4.69 . 1 605 . 72 THR HG2 H 1.39 . 1 606 . 72 THR C C 174.3 . 1 607 . 72 THR CA C 59.7 . 1 608 . 72 THR N N 118.0 . 1 609 . 73 GLY H H 8.91 . 1 610 . 73 GLY HA2 H 4.95 . 1 611 . 73 GLY HA3 H 3.77 . 1 612 . 73 GLY CA C 43.7 . 1 613 . 73 GLY N N 107.6 . 1 614 . 74 GLU H H 4.98 . 1 615 . 74 GLU HA H 4.05 . 1 616 . 74 GLU HB2 H 1.86 . 1 617 . 74 GLU HB3 H 1.28 . 1 618 . 74 GLU HG2 H 2.05 . 1 619 . 74 GLU HG3 H 2.05 . 1 620 . 74 GLU C C 177.3 . 1 621 . 74 GLU CA C 57.0 . 1 622 . 74 GLU N N 114.7 . 1 623 . 75 ALA H H 7.91 . 1 624 . 75 ALA HA H 4.48 . 1 625 . 75 ALA HB H 1.54 . 1 626 . 75 ALA C C 177.5 . 1 627 . 75 ALA CA C 51.8 . 1 628 . 75 ALA N N 121.0 . 1 629 . 76 THR H H 8.31 . 1 630 . 76 THR HA H 3.91 . 1 631 . 76 THR HB H 4.02 . 1 632 . 76 THR HG2 H 1.28 . 1 633 . 76 THR C C 173.5 . 1 634 . 76 THR CA C 64.6 . 1 635 . 76 THR N N 116.7 . 1 636 . 77 GLN H H 9.18 . 1 637 . 77 GLN HA H 3.83 . 1 638 . 77 GLN HB2 H 2.18 . 1 639 . 77 GLN HB3 H 2.18 . 1 640 . 77 GLN HG2 H 2.39 . 1 641 . 77 GLN HG3 H 2.33 . 1 642 . 77 GLN HE21 H 7.34 . 1 643 . 77 GLN HE22 H 6.69 . 1 644 . 77 GLN C C 173.3 . 1 645 . 77 GLN CA C 58.4 . 1 646 . 77 GLN N N 120.1 . 1 647 . 77 GLN NE2 N 111.5 . 1 648 . 78 GLU H H 7.82 . 1 649 . 78 GLU HA H 4.02 . 1 650 . 78 GLU HB2 H 1.46 . 1 651 . 78 GLU HB3 H 1.46 . 1 652 . 78 GLU HG2 H 2.73 . 1 653 . 78 GLU HG3 H 2.19 . 1 654 . 78 GLU C C 167.9 . 1 655 . 78 GLU CA C 55.4 . 1 656 . 78 GLU N N 122.9 . 1 657 . 79 ASP H H 6.98 . 1 658 . 79 ASP HA H 5.50 . 1 659 . 79 ASP HB2 H 2.97 . 1 660 . 79 ASP HB3 H 2.23 . 1 661 . 79 ASP C C 166.8 . 1 662 . 79 ASP CA C 51.9 . 1 663 . 79 ASP N N 124.4 . 1 664 . 80 TYR H H 9.96 . 1 665 . 80 TYR HA H 5.60 . 1 666 . 80 TYR HB2 H 2.96 . 1 667 . 80 TYR HB3 H 2.78 . 1 668 . 80 TYR HD1 H 6.83 . 1 669 . 80 TYR HD2 H 6.83 . 1 670 . 80 TYR HE1 H 6.88 . 1 671 . 80 TYR HE2 H 6.88 . 1 672 . 80 TYR C C 173.0 . 1 673 . 80 TYR CA C 55.8 . 1 674 . 80 TYR N N 120.5 . 1 675 . 81 TYR H H 9.67 . 1 676 . 81 TYR HA H 5.50 . 1 677 . 81 TYR HB2 H 2.85 . 1 678 . 81 TYR HB3 H 2.66 . 1 679 . 81 TYR HD1 H 6.59 . 1 680 . 81 TYR HD2 H 6.59 . 1 681 . 81 TYR HE1 H 6.90 . 1 682 . 81 TYR HE2 H 6.90 . 1 683 . 81 TYR HH H 9.28 . 1 684 . 81 TYR C C 173.5 . 1 685 . 81 TYR CA C 57.0 . 1 686 . 81 TYR N N 122.2 . 1 687 . 82 THR H H 7.95 . 1 688 . 82 THR HA H 4.67 . 1 689 . 82 THR HB H 3.17 . 1 690 . 82 THR HG2 H 0.65 . 1 691 . 82 THR C C 165.5 . 1 692 . 82 THR CA C 58.3 . 1 693 . 82 THR N N 122.7 . 1 694 . 83 GLY H H 8.95 . 1 695 . 83 GLY HA2 H 4.31 . 1 696 . 83 GLY HA3 H 3.55 . 1 697 . 83 GLY C C 173.1 . 1 698 . 83 GLY CA C 44.6 . 1 699 . 83 GLY N N 113.8 . 1 700 . 84 ASP H H 8.30 . 1 701 . 84 ASP HA H 4.68 . 1 702 . 84 ASP HB2 H 2.93 . 1 703 . 84 ASP HB3 H 2.32 . 1 704 . 84 ASP C C 174.8 . 1 705 . 84 ASP CA C 51.9 . 1 706 . 84 ASP N N 123.2 . 1 707 . 85 HIS H H 8.97 . 1 708 . 85 HIS HA H 3.01 . 1 709 . 85 HIS HB2 H 3.80 . 1 710 . 85 HIS HB3 H 2.30 . 1 711 . 85 HIS HD2 H 6.56 . 1 712 . 85 HIS HE1 H 8.45 . 1 713 . 85 HIS C C 169.6 . 1 714 . 85 HIS CA C 58.1 . 1 715 . 85 HIS N N 119.5 . 1 716 . 86 TYR H H 7.32 . 1 717 . 86 TYR HA H 3.32 . 1 718 . 86 TYR HB2 H 3.41 . 1 719 . 86 TYR HB3 H 3.41 . 1 720 . 86 TYR HD1 H 6.69 . 1 721 . 86 TYR HD2 H 6.69 . 1 722 . 86 TYR HE1 H 6.39 . 1 723 . 86 TYR HE2 H 6.39 . 1 724 . 86 TYR C C 170.5 . 1 725 . 86 TYR CA C 57.8 . 1 726 . 86 TYR N N 107.0 . 1 727 . 87 ALA H H 7.15 . 1 728 . 87 ALA HA H 4.21 . 1 729 . 87 ALA HB H 1.35 . 1 730 . 87 ALA C C 180.2 . 1 731 . 87 ALA CA C 54.8 . 1 732 . 87 ALA N N 123.5 . 1 733 . 88 THR H H 9.43 . 1 734 . 88 THR HA H 4.60 . 1 735 . 88 THR HB H 4.03 . 1 736 . 88 THR HG2 H 1.18 . 1 737 . 88 THR C C 168.6 . 1 738 . 88 THR CA C 60.5 . 1 739 . 88 THR N N 111.7 . 1 740 . 89 PHE H H 8.73 . 1 741 . 89 PHE HA H 5.55 . 1 742 . 89 PHE HB2 H 2.75 . 1 743 . 89 PHE HB3 H 2.56 . 1 744 . 89 PHE HD1 H 6.85 . 1 745 . 89 PHE HD2 H 6.85 . 1 746 . 89 PHE HE1 H 6.99 . 1 747 . 89 PHE HE2 H 6.99 . 1 748 . 89 PHE HZ H 6.90 . 1 749 . 89 PHE C C 174.1 . 1 750 . 89 PHE CA C 56.3 . 1 751 . 89 PHE N N 117.5 . 1 752 . 90 SER H H 8.98 . 1 753 . 90 SER HA H 5.11 . 1 754 . 90 SER HB2 H 3.78 . 1 755 . 90 SER HB3 H 3.51 . 1 756 . 90 SER C C 170.4 . 1 757 . 90 SER CA C 58.1 . 1 758 . 90 SER N N 114.9 . 1 759 . 91 LEU H H 8.78 . 1 760 . 91 LEU HA H 4.56 . 1 761 . 91 LEU HB2 H 1.98 . 1 762 . 91 LEU HB3 H 1.98 . 1 763 . 91 LEU HG H 1.55 . 1 764 . 91 LEU HD1 H 0.92 . 1 765 . 91 LEU HD2 H 0.79 . 1 766 . 91 LEU C C 173.9 . 1 767 . 91 LEU CA C 57.1 . 1 768 . 91 LEU N N 128.6 . 1 769 . 92 ILE H H 8.78 . 1 770 . 92 ILE HA H 4.40 . 1 771 . 92 ILE HB H 1.82 . 1 772 . 92 ILE HG12 H 1.90 . 1 773 . 92 ILE HG13 H 1.90 . 1 774 . 92 ILE HG2 H 0.71 . 1 775 . 92 ILE HD1 H 0.82 . 1 776 . 92 ILE C C 175.4 . 1 777 . 92 ILE CA C 62.3 . 1 778 . 92 ILE N N 126.2 . 1 779 . 93 ASP H H 9.35 . 1 780 . 93 ASP HA H 4.96 . 1 781 . 93 ASP HB2 H 3.04 . 1 782 . 93 ASP HB3 H 2.28 . 1 783 . 93 ASP C C 176.5 . 1 784 . 93 ASP CA C 52.9 . 1 785 . 93 ASP N N 129.7 . 1 786 . 94 GLN H H 9.42 . 1 787 . 94 GLN HA H 4.24 . 1 788 . 94 GLN HB2 H 1.95 . 1 789 . 94 GLN HB3 H 1.84 . 1 790 . 94 GLN HG2 H 2.64 . 1 791 . 94 GLN HG3 H 2.53 . 1 792 . 94 GLN HE21 H 8.19 . 1 793 . 94 GLN HE22 H 6.79 . 1 794 . 94 GLN C C 175.5 . 1 795 . 94 GLN CA C 58.2 . 1 796 . 94 GLN N N 123.6 . 1 797 . 94 GLN NE2 N 112.6 . 1 798 . 95 THR H H 9.05 . 1 799 . 95 THR HA H 4.48 . 1 800 . 95 THR HB H 4.41 . 1 801 . 95 THR HG2 H 1.21 . 1 802 . 95 THR C C 170.0 . 1 803 . 95 THR CA C 62.4 . 1 804 . 95 THR N N 110.5 . 1 805 . 96 CYS H H 7.37 . 1 806 . 96 CYS HA H 4.88 . 1 807 . 96 CYS HB2 H 3.47 . 1 808 . 96 CYS HB3 H 3.41 . 1 809 . 96 CYS CA C 56.8 . 1 810 . 96 CYS N N 121.5 . 1 stop_ save_