data_4336 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and Sequence-Specific Assignment of Three Forms of the Lipoate Containing H-protein of the Glycine Decarboxylase Complex. ; _BMRB_accession_number 4336 _BMRB_flat_file_name bmr4336.str _Entry_type original _Submission_date 1999-04-22 _Accession_date 1999-04-22 _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 Guilhaudis Laure . . 2 Simorre Jean-Pierre . . 3 Bouchayer Eftychia . . 4 Neuburger Michel . . 5 Bourguignon Jacques . . 6 Douce Roland . . 7 Marion Dominique . . 8 Gans Pierre . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 700 "13C chemical shifts" 413 "15N chemical shifts" 129 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-05-11 original author 'original release' 2007-11-05 update BMRB 'complete the entry citation' stop_ loop_ _Related_BMRB_accession_number _Relationship 4337 . 4338 . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Guilhaudis, L., Simorre, J-P., Bouchayer, E.,Neuburger, M., Bourguignon, J., Douce, R., Marion, D., and Gans, P., "Backbone and Sequence-Specific Assignment of Three Forms of the Lipoate Containing H-protein of the Glycine Decarboxylase Complex," J. Biomol. NMR, in preparation (1999). ; _Citation_title ; Backbone and Sequence-Specific Assignment of Three Forms of the Lipoate Containing H-protein of the Glycine Decarboxylase Complex. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10605092 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guilhaudis Laure . . 2 Simorre Jean-Pierre . . 3 Bouchayer Eftychia . . 4 Neuburger Michel . . 5 Bourguignon Jacques . . 6 Douce Roland . . 7 Marion Dominique . . 8 Gans Pierre . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 15 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 185 _Page_last 186 _Year 1999 _Details . loop_ _Keyword 'Glycine decarboxylase complex' H-protein 'lipoate containing protein' NMR stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _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_ save_ref_2 _Saveframe_category citation _Citation_full . _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code 90110145 _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_ save_ref_3 _Saveframe_category citation _Citation_full . _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code 90303277 _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_ save_ref_4 _Saveframe_category citation _Citation_full . _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code 92412042 _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_ save_ref_5 _Saveframe_category citation _Citation_full . _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code 96184875 _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_Hmet _Saveframe_category molecular_system _Mol_system_name 'methylamine loaded form of the Glycine Cleavage System H-protein' _Abbreviation_common Hmet _Enzyme_commission_number 1.4.4.2 loop_ _Mol_system_component_name _Mol_label 'Hmet subunit 1' $H-protein_peptide S-aminomethyldihydrolipoate $S-AMDHP stop_ _System_molecular_weight 14136 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . loop_ _Biological_function ; The Glycine Cleavage System catalyses the degradation of Glycine. The Hmet protein shuttles the methylamine group of glycine from the P-protein to the T-protein. ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_H-protein_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Glycine Cleavage System H-protein' _Abbreviation_common H-protein _Molecular_mass 13948 _Mol_thiol_state . _Details ; Sequence citation label are ref_2, ref_3, and ref 4 listed below in section Cited references. ; ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; SNVLDGLKYAPSHEWVKHEG SVATIGITDHAQDHLGEVVF VELPEPGVSVTKGKGFGAVE SVKATSDVNSPISGEVIEVN TGLTGKPGLINSSPYEDGWM IKIKPTSPDELESLLGAKEY TKFCEEEDAAH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 10 SER 2 11 ASN 3 12 VAL 4 13 LEU 5 14 ASP 6 15 GLY 7 16 LEU 8 17 LYS 9 18 TYR 10 19 ALA 11 20 PRO 12 21 SER 13 22 HIS 14 23 GLU 15 24 TRP 16 25 VAL 17 26 LYS 18 27 HIS 19 28 GLU 20 29 GLY 21 30 SER 22 31 VAL 23 32 ALA 24 33 THR 25 34 ILE 26 35 GLY 27 36 ILE 28 37 THR 29 38 ASP 30 39 HIS 31 40 ALA 32 41 GLN 33 42 ASP 34 43 HIS 35 44 LEU 36 45 GLY 37 46 GLU 38 47 VAL 39 48 VAL 40 49 PHE 41 50 VAL 42 51 GLU 43 52 LEU 44 53 PRO 45 54 GLU 46 55 PRO 47 56 GLY 48 57 VAL 49 58 SER 50 59 VAL 51 60 THR 52 61 LYS 53 62 GLY 54 63 LYS 55 64 GLY 56 65 PHE 57 66 GLY 58 67 ALA 59 68 VAL 60 69 GLU 61 70 SER 62 71 VAL 63 72 LYS 64 73 ALA 65 74 THR 66 75 SER 67 76 ASP 68 77 VAL 69 78 ASN 70 79 SER 71 80 PRO 72 81 ILE 73 82 SER 74 83 GLY 75 84 GLU 76 85 VAL 77 86 ILE 78 87 GLU 79 88 VAL 80 89 ASN 81 90 THR 82 91 GLY 83 92 LEU 84 93 THR 85 94 GLY 86 95 LYS 87 96 PRO 88 97 GLY 89 98 LEU 90 99 ILE 91 100 ASN 92 101 SER 93 102 SER 94 103 PRO 95 104 TYR 96 105 GLU 97 106 ASP 98 107 GLY 99 108 TRP 100 109 MET 101 110 ILE 102 111 LYS 103 112 ILE 104 113 LYS 105 114 PRO 106 115 THR 107 116 SER 108 117 PRO 109 118 ASP 110 119 GLU 111 120 LEU 112 121 GLU 113 122 SER 114 123 LEU 115 124 LEU 116 125 GLY 117 126 ALA 118 127 LYS 119 128 GLU 120 129 TYR 121 130 THR 122 131 LYS 123 132 PHE 124 133 CYS 125 134 GLU 126 135 GLU 127 136 GLU 128 137 ASP 129 138 ALA 130 139 ALA 131 140 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 BMRB 4337 "glycine cleavage system H-protein" 100.00 131 100.00 100.00 1.86e-87 BMRB 4338 "Glycine Cleavage System apoprotein H" 100.00 131 100.00 100.00 1.86e-87 PDB 1DXM "Reduced Form Of The H Protein From Glycine Decarboxylase Complex" 100.00 131 100.00 100.00 1.86e-87 PDB 1HPC "Refined Structures At 2 Angstroms And 2.2 Angstroms Of The Two Forms Of The H-protein, A Lipoamide-containing Protein Of The Gl" 100.00 131 100.00 100.00 1.86e-87 PDB 1HTP "Refined Structures At 2 Angstroms And 2.2 Angstroms Of The Two Forms Of The H-Protein, A Lipoamide-Containing Protein Of The Gl" 100.00 131 100.00 100.00 1.86e-87 EMBL CAA37704 "H-protein [Pisum sativum]" 100.00 165 100.00 100.00 4.03e-88 EMBL CAA45978 "H protein [Pisum sativum]" 100.00 165 100.00 100.00 4.03e-88 EMBL CAI79404 "H-protein [Pisum fulvum]" 100.00 165 100.00 100.00 4.03e-88 EMBL CAJ13415 "H subunit of glycine decarboxylase multi-enzyme complex [Pisum fulvum]" 100.00 165 100.00 100.00 4.03e-88 EMBL CAJ13721 "H-protein of the glycine decarboxylase multi-enzyme complex [Pisum sativum var. pumilio]" 100.00 165 100.00 100.00 4.03e-88 GB AAA33668 "H-protein of glycine decarboxylase precursor (EC 2.1.2.10) [Pisum sativum]" 100.00 165 100.00 100.00 4.03e-88 PRF 1923203A "H protein" 100.00 131 99.24 99.24 1.30e-86 SP P16048 "RecName: Full=Glycine cleavage system H protein, mitochondrial; Flags: Precursor" 100.00 165 100.00 100.00 4.03e-88 stop_ save_ ############# # Ligands # ############# save_S-AMDHP _Saveframe_category ligand _Mol_type non-polymer _Name_common S-aminomethyldihydrolipoate _Abbreviation_common S-aminomethyldihydrolipoate _BMRB_code . _PDB_code . _Molecular_mass . _Mol_charge . _Mol_paramagnetic no _Mol_aromatic no _Details ; lipoate is loaded with methylamine -CO-CH2-CH2-CH2-CH2-CH(SH)-CH2-CH2-S-CH2-NH3 ; _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ _Organelle _Fraction $H-protein_peptide 'Garden Pea' 3888 Eukaryota Viridiplantae Pisum sativum leaf mitochondria matrix 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 _Details $H-protein_peptide 'recombinant technology' 'E. coli' Escherichia coli . plasmid pET-H 'native (reference 5)' 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 _Isotopic_labeling $H-protein_peptide 2.0 mM '[U-99% 15N]' 'potassium phosphate' 50 mM . EDTA 0.1 mM . NaN3 0.2 % . D2O 10 % . H2O 90 % . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $H-protein_peptide 2.0 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 50 mM . EDTA 0.1 mM . NaN3 0.2 % . D2O 10 % . H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_software_one _Saveframe_category software _Name FELIX _Version '95.0; 97.0' _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 400 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC' _Sample_label . save_ save_3D_1H-15N_TOCSY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY-HSQC' _Sample_label . save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label . save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label . save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label . save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details 'Ref_1 for pH and temperature references.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.1 na temperature 291 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 _Indirect_shift_ratio_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $ref_1 H2O H 1 protons ppm 4.8483 internal direct . internal . . . DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $ref_1 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_ _Sample_label $sample_one $sample_two stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Hmet subunit 1' _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 SER H H 7.26 0.02 1 2 . 1 SER HA H 3.43 0.05 1 3 . 1 SER CA C 57.5 0.3 1 4 . 1 SER N N 124.8 0.2 1 5 . 2 ASN H H 10.60 0.02 1 6 . 2 ASN HA H 5.04 0.05 1 7 . 2 ASN HB2 H 2.85 0.05 2 8 . 2 ASN HB3 H 2.95 0.05 2 9 . 2 ASN HD21 H 6.89 0.02 2 10 . 2 ASN HD22 H 7.81 0.02 2 11 . 2 ASN CA C 53.3 0.3 1 12 . 2 ASN CB C 39.6 0.3 1 13 . 2 ASN N N 120.5 0.2 1 14 . 2 ASN ND2 N 112.6 0.2 1 15 . 3 VAL H H 9.16 0.02 1 16 . 3 VAL HA H 3.95 0.05 1 17 . 3 VAL HB H 1.95 0.05 1 18 . 3 VAL HG1 H 0.95 0.05 1 19 . 3 VAL HG2 H 0.95 0.05 1 20 . 3 VAL CA C 63.2 0.3 1 21 . 3 VAL CB C 34.7 0.3 1 22 . 3 VAL CG1 C 22.1 0.3 2 23 . 3 VAL CG2 C 21.6 0.3 2 24 . 3 VAL N N 128.6 0.2 1 25 . 4 LEU H H 6.63 0.02 1 26 . 4 LEU HA H 4.52 0.05 1 27 . 4 LEU HB2 H 1.29 0.05 2 28 . 4 LEU HB3 H 0.97 0.05 2 29 . 4 LEU HG H 0.67 0.05 1 30 . 4 LEU HD1 H 0.35 0.05 2 31 . 4 LEU HD2 H 0.55 0.05 2 32 . 4 LEU CA C 53.7 0.3 1 33 . 4 LEU CB C 42.1 0.3 1 34 . 4 LEU CG C 26.4 0.3 1 35 . 4 LEU CD1 C 25.3 0.3 2 36 . 4 LEU CD2 C 22.2 0.3 2 37 . 4 LEU N N 124.4 0.2 1 38 . 5 ASP H H 8.95 0.02 1 39 . 5 ASP HA H 4.6 0.05 1 40 . 5 ASP HB2 H 2.64 0.05 1 41 . 5 ASP HB3 H 2.64 0.05 1 42 . 5 ASP CA C 55.7 0.3 1 43 . 5 ASP CB C 41.0 0.3 1 44 . 5 ASP N N 124.0 0.2 1 45 . 6 GLY H H 8.67 0.02 1 46 . 6 GLY HA2 H 3.94 0.05 2 47 . 6 GLY HA3 H 4.06 0.05 2 48 . 6 GLY CA C 45.5 0.3 1 49 . 6 GLY N N 108.1 0.2 1 50 . 7 LEU H H 6.58 0.02 1 51 . 7 LEU HA H 4.71 0.05 1 52 . 7 LEU HB2 H 1.35 0.05 2 53 . 7 LEU HB3 H 1.05 0.05 2 54 . 7 LEU HG H 1.27 0.05 1 55 . 7 LEU HD1 H 0.59 0.05 2 56 . 7 LEU HD2 H 0.31 0.05 2 57 . 7 LEU CA C 53.3 0.3 1 58 . 7 LEU CB C 42.6 0.3 1 59 . 7 LEU CG C 27.2 0.3 1 60 . 7 LEU CD1 C 23.3 0.3 2 61 . 7 LEU CD2 C 25.3 0.3 2 62 . 7 LEU N N 117.8 0.2 1 63 . 8 LYS H H 7.72 0.02 1 64 . 8 LYS HA H 5.07 0.05 1 65 . 8 LYS HB2 H 1.50 0.05 1 66 . 8 LYS HB3 H 1.50 0.05 1 67 . 8 LYS HG2 H 1.51 0.05 1 68 . 8 LYS HG3 H 1.51 0.05 1 69 . 8 LYS HD2 H 1.76 0.05 1 70 . 8 LYS HD3 H 1.76 0.05 1 71 . 8 LYS HE2 H 2.97 0.05 1 72 . 8 LYS HE3 H 2.97 0.05 1 73 . 8 LYS CA C 53.3 0.3 1 74 . 8 LYS CB C 35.8 0.3 1 75 . 8 LYS CG C 24.4 0.3 1 76 . 8 LYS CD C 28.5 0.3 1 77 . 8 LYS CE C 42.0 0.3 1 78 . 8 LYS N N 115.1 0.2 1 79 . 9 TYR H H 9.24 0.02 1 80 . 9 TYR HA H 5.20 0.05 1 81 . 9 TYR HB2 H 2.23 0.05 1 82 . 9 TYR HB3 H 2.23 0.05 1 83 . 9 TYR CA C 57.3 0.3 1 84 . 9 TYR CB C 42.6 0.3 1 85 . 9 TYR N N 116.4 0.2 1 86 . 10 ALA H H 8.89 0.02 1 87 . 10 ALA HA H 5.12 0.05 1 88 . 10 ALA HB H 1.53 0.05 1 89 . 10 ALA CA C 48.0 0.3 1 90 . 10 ALA CB C 20.7 0.3 1 91 . 10 ALA N N 122.7 0.2 1 92 . 11 PRO HA H 3.56 0.05 1 93 . 11 PRO HB2 H 1.73 0.05 1 94 . 11 PRO HB3 H 1.73 0.05 1 95 . 11 PRO HG2 H 1.97 0.05 1 96 . 11 PRO HG3 H 1.97 0.05 1 97 . 11 PRO HD2 H 3.81 0.05 2 98 . 11 PRO HD3 H 3.70 0.05 2 99 . 11 PRO CA C 64.4 0.3 1 100 . 11 PRO CB C 31.6 0.3 1 101 . 11 PRO CG C 27.0 0.3 1 102 . 11 PRO CD C 50.61 0.3 1 103 . 12 SER H H 6.68 0.02 1 104 . 12 SER HA H 4.31 0.05 1 105 . 12 SER HB2 H 3.53 0.05 1 106 . 12 SER HB3 H 3.53 0.05 1 107 . 12 SER CA C 56.9 0.3 1 108 . 12 SER CB C 60.9 0.3 1 109 . 12 SER N N 102.9 0.2 1 110 . 13 HIS H H 8.08 0.02 1 111 . 13 HIS HA H 4.43 0.05 1 112 . 13 HIS HB2 H 3.98 0.05 2 113 . 13 HIS HB3 H 3.68 0.05 2 114 . 13 HIS HD2 H 7.17 0.05 1 115 . 13 HIS HE1 H 8.36 0.05 1 116 . 13 HIS CA C 59.3 0.3 1 117 . 13 HIS CB C 27.1 0.3 1 118 . 13 HIS CD2 C 118.2 0.3 1 119 . 13 HIS CE1 C 134.9 0.3 1 120 . 13 HIS N N 108.0 0.2 1 121 . 14 GLU H H 7.05 0.02 1 122 . 14 GLU HA H 5.44 0.05 1 123 . 14 GLU HB2 H 2.05 0.05 1 124 . 14 GLU HB3 H 2.05 0.05 1 125 . 14 GLU HG2 H 3.02 0.05 2 126 . 14 GLU HG3 H 1.97 0.05 2 127 . 14 GLU CA C 56.4 0.3 1 128 . 14 GLU CB C 30.2 0.3 1 129 . 14 GLU CG C 37.7 0.3 1 130 . 14 GLU N N 116.1 0.2 1 131 . 15 TRP H H 8.33 0.02 1 132 . 15 TRP HA H 5.60 0.05 1 133 . 15 TRP HB2 H 3.03 0.05 2 134 . 15 TRP HB3 H 2.88 0.05 2 135 . 15 TRP HD1 H 6.68 0.05 4 136 . 15 TRP HE3 H 7.19 0.05 4 137 . 15 TRP HZ3 H 6.48 0.05 4 138 . 15 TRP CA C 52.8 0.3 1 139 . 15 TRP CB C 35.1 0.3 1 140 . 15 TRP CD1 C 129.74 0.3 4 141 . 15 TRP CE3 C 123.4 0.3 4 142 . 15 TRP CZ3 C 127.2 0.3 4 143 . 15 TRP N N 115.8 0.2 1 144 . 16 VAL H H 8.92 0.02 1 145 . 16 VAL HA H 5.43 0.05 1 146 . 16 VAL HB H 1.73 0.05 1 147 . 16 VAL HG1 H 0.77 0.05 1 148 . 16 VAL HG2 H 0.77 0.05 1 149 . 16 VAL CA C 58.9 0.3 1 150 . 16 VAL CB C 35.3 0.3 1 151 . 16 VAL CG1 C 20.4 0.3 2 152 . 16 VAL CG2 C 22.7 0.3 2 153 . 16 VAL N N 113.5 0.2 1 154 . 17 LYS H H 9.55 0.02 1 155 . 17 LYS HA H 4.87 0.05 1 156 . 17 LYS HB2 H 2.11 0.05 1 157 . 17 LYS HB3 H 2.11 0.05 1 158 . 17 LYS HG2 H 1.35 0.05 2 159 . 17 LYS HG3 H 1.17 0.05 2 160 . 17 LYS HD2 H 1.61 0.05 1 161 . 17 LYS HD3 H 1.61 0.05 1 162 . 17 LYS HE2 H 2.83 0.05 1 163 . 17 LYS HE3 H 2.83 0.05 1 164 . 17 LYS CA C 54.4 0.3 1 165 . 17 LYS CB C 36.1 0.3 1 166 . 17 LYS CG C 25.2 0.3 1 167 . 17 LYS CD C 29.3 0.3 1 168 . 17 LYS CE C 41.8 0.3 1 169 . 17 LYS N N 129.7 0.2 1 170 . 18 HIS H H 9.48 0.02 1 171 . 18 HIS HA H 4.99 0.05 1 172 . 18 HIS HB2 H 3.30 0.05 2 173 . 18 HIS HB3 H 2.74 0.05 2 174 . 18 HIS HD2 H 6.75 0.05 1 175 . 18 HIS HE1 H 8.29 0.05 1 176 . 18 HIS CA C 55.4 0.3 1 177 . 18 HIS CB C 31.7 0.3 1 178 . 18 HIS CD2 C 117.1 0.3 1 179 . 18 HIS CE1 C 134.8 0.3 1 180 . 18 HIS N N 128.8 0.2 1 181 . 19 GLU H H 8.56 0.02 1 182 . 19 GLU HA H 4.50 0.05 1 183 . 19 GLU HB2 H 2.04 0.05 1 184 . 19 GLU HB3 H 2.04 0.05 1 185 . 19 GLU HG2 H 2.80 0.05 1 186 . 19 GLU HG3 H 2.80 0.05 1 187 . 19 GLU CA C 55.1 0.3 1 188 . 19 GLU CB C 36.1 0.3 1 189 . 19 GLU CG C 39.4 0.3 1 190 . 19 GLU N N 127.9 0.2 1 191 . 20 GLY H H 8.17 0.02 1 192 . 20 GLY HA2 H 4.10 0.05 2 193 . 20 GLY HA3 H 3.52 0.05 2 194 . 20 GLY CA C 47.0 0.3 1 195 . 20 GLY N N 113.1 0.2 1 196 . 21 SER H H 8.65 0.02 1 197 . 21 SER HA H 4.55 0.05 1 198 . 21 SER HB2 H 3.99 0.05 1 199 . 21 SER HB3 H 3.99 0.05 1 200 . 21 SER CA C 58.4 0.3 1 201 . 21 SER CB C 63.5 0.3 1 202 . 21 SER N N 120.3 0.2 1 203 . 22 VAL H H 7.46 0.02 1 204 . 22 VAL HA H 4.78 0.05 1 205 . 22 VAL HB H 1.92 0.05 1 206 . 22 VAL HG1 H 0.81 0.05 2 207 . 22 VAL CA C 60.5 0.3 1 208 . 22 VAL CB C 35.2 0.3 1 209 . 22 VAL CG1 C 21.0 0.3 2 210 . 22 VAL N N 117.6 0.2 1 211 . 23 ALA H H 9.13 0.02 1 212 . 23 ALA HA H 5.60 0.05 1 213 . 23 ALA HB H 1.07 0.05 1 214 . 23 ALA CA C 49.6 0.3 1 215 . 23 ALA CB C 21.6 0.3 1 216 . 23 ALA N N 126.9 0.2 1 217 . 24 THR H H 8.76 0.02 1 218 . 24 THR HA H 4.97 0.05 1 219 . 24 THR HB H 4.13 0.05 1 220 . 24 THR HG2 H 1.41 0.05 1 221 . 24 THR CA C 62.6 0.3 1 222 . 24 THR CB C 69.9 0.3 1 223 . 24 THR CG2 C 22.4 0.3 1 224 . 24 THR N N 120.6 0.2 1 225 . 25 ILE H H 8.73 0.02 1 226 . 25 ILE HA H 4.61 0.05 1 227 . 25 ILE HB H 1.30 0.05 1 228 . 25 ILE HG12 H 1.30 0.05 1 229 . 25 ILE HG13 H 1.30 0.05 1 230 . 25 ILE HG2 H 0.85 0.05 1 231 . 25 ILE HD1 H 0.59 0.05 1 232 . 25 ILE CA C 59.1 0.3 1 233 . 25 ILE CB C 42.7 0.3 1 234 . 25 ILE CG1 C 28.2 0.3 1 235 . 25 ILE CG2 C 17.1 0.3 1 236 . 25 ILE CD1 C 14.6 0.3 1 237 . 25 ILE N N 126.1 0.2 1 238 . 26 GLY H H 5.99 0.02 1 239 . 26 GLY HA2 H 3.87 0.05 1 240 . 26 GLY HA3 H 3.84 0.05 1 241 . 26 GLY CA C 44.3 0.3 1 242 . 26 GLY N N 113.6 0.2 1 243 . 27 ILE H H 9.83 0.02 1 244 . 27 ILE HA H 5.62 0.05 1 245 . 27 ILE HB H 2.25 0.05 1 246 . 27 ILE HG12 H 0.97 0.05 1 247 . 27 ILE HG13 H 0.97 0.05 1 248 . 27 ILE HG2 H 0.96 0.05 1 249 . 27 ILE HD1 H 0.76 0.05 1 250 . 27 ILE CA C 59.7 0.3 1 251 . 27 ILE CB C 39.8 0.3 1 252 . 27 ILE CG1 C 21.1 0.3 1 253 . 27 ILE CG2 C 18.4 0.3 1 254 . 27 ILE CD1 C 14.1 0.3 1 255 . 27 ILE N N 112.7 0.2 1 256 . 28 THR H H 8.01 0.02 1 257 . 28 THR HA H 4.42 0.05 1 258 . 28 THR HB H 5.53 0.05 1 259 . 28 THR HG2 H 1.76 0.05 1 260 . 28 THR CA C 61.2 0.3 1 261 . 28 THR CB C 71.5 0.3 1 262 . 28 THR CG2 C 23.2 0.3 1 263 . 28 THR N N 106.4 0.2 1 264 . 29 ASP H H 7.59 0.02 1 265 . 29 ASP HA H 4.81 0.05 1 266 . 29 ASP HB2 H 2.93 0.05 2 267 . 29 ASP HB3 H 3.41 0.05 2 268 . 29 ASP CA C 57.0 0.3 1 269 . 29 ASP CB C 40.8 0.3 1 270 . 29 ASP N N 115.8 0.2 1 271 . 30 HIS H H 9.07 0.02 1 272 . 30 HIS HA H 4.44 0.05 1 273 . 30 HIS HB2 H 3.47 0.05 2 274 . 30 HIS HB3 H 3.13 0.05 2 275 . 30 HIS HD2 H 6.95 0.05 1 276 . 30 HIS CA C 59.2 0.3 1 277 . 30 HIS CB C 29.7 0.3 1 278 . 30 HIS CD2 C 118.3 0.3 1 279 . 30 HIS N N 117.8 0.2 1 280 . 31 ALA H H 7.74 0.02 1 281 . 31 ALA HA H 4.37 0.05 1 282 . 31 ALA HB H 1.94 0.05 1 283 . 31 ALA CA C 55.1 0.3 1 284 . 31 ALA CB C 18.5 0.3 1 285 . 31 ALA N N 119.5 0.2 1 286 . 32 GLN H H 8.35 0.02 1 287 . 32 GLN HA H 4.02 0.05 1 288 . 32 GLN HB2 H 2.87 0.05 1 289 . 32 GLN HB3 H 2.87 0.05 1 290 . 32 GLN HG2 H 3.66 0.05 1 291 . 32 GLN HG3 H 3.66 0.05 1 292 . 32 GLN HE21 H 8.06 0.02 2 293 . 32 GLN HE22 H 6.75 0.02 2 294 . 32 GLN CA C 58.9 0.3 1 295 . 32 GLN CB C 31.0 0.3 1 296 . 32 GLN CG C 31.0 0.3 1 297 . 32 GLN N N 115.9 0.2 1 298 . 32 GLN NE2 N 110.6 0.2 1 299 . 33 ASP H H 8.37 0.02 1 300 . 33 ASP HA H 4.07 0.05 1 301 . 33 ASP HB2 H 2.84 0.05 2 302 . 33 ASP HB3 H 2.65 0.05 2 303 . 33 ASP CA C 56.3 0.3 1 304 . 33 ASP CB C 41.9 0.3 1 305 . 33 ASP N N 120.2 0.2 1 306 . 34 HIS H H 7.75 0.02 1 307 . 34 HIS HA H 4.11 0.05 1 308 . 34 HIS HB2 H 3.13 0.05 2 309 . 34 HIS HB3 H 2.95 0.05 2 310 . 34 HIS HE1 H 8.4 0.05 1 311 . 34 HIS CA C 57.9 0.3 1 312 . 34 HIS CB C 28.6 0.3 1 313 . 34 HIS CE1 C 135.2 0.3 1 314 . 34 HIS N N 113.2 0.2 1 315 . 35 LEU H H 8.40 0.02 1 316 . 35 LEU HA H 3.88 0.05 1 317 . 35 LEU HB2 H 1.95 0.05 2 318 . 35 LEU HB3 H 1.43 0.05 2 319 . 35 LEU HG H 1.62 0.05 1 320 . 35 LEU HD1 H 0.77 0.05 2 321 . 35 LEU HD2 H 0.70 0.05 2 322 . 35 LEU CA C 58.2 0.3 1 323 . 35 LEU CB C 43.5 0.3 1 324 . 35 LEU CG C 26.7 0.3 1 325 . 35 LEU CD1 C 24.5 0.3 2 326 . 35 LEU CD2 C 25.7 0.3 2 327 . 35 LEU N N 122.1 0.2 1 328 . 36 GLY H H 7.66 0.02 1 329 . 36 GLY HA2 H 4.26 0.05 2 330 . 36 GLY HA3 H 3.71 0.05 2 331 . 36 GLY CA C 43.6 0.3 1 332 . 36 GLY N N 105.4 0.2 1 333 . 37 GLU H H 8.05 0.02 1 334 . 37 GLU HA H 3.92 0.05 1 335 . 37 GLU HB2 H 2.27 0.05 2 336 . 37 GLU HB3 H 1.91 0.05 2 337 . 37 GLU HG2 H 2.27 0.05 2 338 . 37 GLU HG3 H 1.99 0.05 2 339 . 37 GLU CA C 57.0 0.3 1 340 . 37 GLU CB C 29.0 0.3 1 341 . 37 GLU CG C 35.2 0.3 1 342 . 37 GLU N N 118.2 0.2 1 343 . 38 VAL H H 9.57 0.02 1 344 . 38 VAL HA H 3.76 0.05 1 345 . 38 VAL HB H 1.96 0.05 1 346 . 38 VAL HG1 H 0.96 0.05 2 347 . 38 VAL HG2 H 0.88 0.05 2 348 . 38 VAL CA C 64.3 0.3 1 349 . 38 VAL CB C 31.3 0.3 1 350 . 38 VAL CG1 C 22.5 0.3 2 351 . 38 VAL CG2 C 23.3 0.3 2 352 . 38 VAL N N 130.3 0.2 1 353 . 39 VAL H H 9.09 0.02 1 354 . 39 VAL HA H 4.49 0.05 1 355 . 39 VAL HB H 2.27 0.05 1 356 . 39 VAL HG1 H 0.87 0.05 2 357 . 39 VAL HG2 H 0.71 0.05 2 358 . 39 VAL CA C 60.8 0.3 1 359 . 39 VAL CB C 33.0 0.3 1 360 . 39 VAL CG1 C 21.1 0.3 2 361 . 39 VAL CG2 C 18.1 0.3 2 362 . 39 VAL N N 118.6 0.2 1 363 . 40 PHE H H 7.98 0.02 1 364 . 40 PHE HA H 4.80 0.05 1 365 . 40 PHE HB2 H 3.31 0.05 1 366 . 40 PHE HB3 H 2.74 0.05 1 367 . 40 PHE HD1 H 7.16 0.05 4 368 . 40 PHE HD2 H 7.16 0.05 4 369 . 40 PHE HE1 H 7.31 0.05 4 370 . 40 PHE HE2 H 7.31 0.05 4 371 . 40 PHE HZ H 7.28 0.05 1 372 . 40 PHE CA C 58.6 0.3 1 373 . 40 PHE CB C 42.0 0.3 1 374 . 40 PHE CD1 C 130.3 0.3 4 375 . 40 PHE CD2 C 130.3 0.3 4 376 . 40 PHE CE1 C 130.3 0.3 4 377 . 40 PHE CE2 C 130.3 0.3 4 378 . 40 PHE CZ C 128.8 0.3 1 379 . 40 PHE N N 122.2 0.2 1 380 . 41 VAL H H 7.55 0.02 1 381 . 41 VAL HA H 4.57 0.05 1 382 . 41 VAL HB H 1.65 0.05 1 383 . 41 VAL HG1 H 0.81 0.05 1 384 . 41 VAL CA C 59.5 0.3 1 385 . 41 VAL CB C 34.6 0.3 1 386 . 41 VAL CG1 C 21.3 0.3 2 387 . 41 VAL N N 123.9 0.2 1 388 . 42 GLU H H 8.67 0.02 1 389 . 42 GLU HA H 4.37 0.05 1 390 . 42 GLU HB2 H 1.99 0.05 2 391 . 42 GLU HB3 H 1.93 0.05 2 392 . 42 GLU HG2 H 2.24 0.05 1 393 . 42 GLU HG3 H 2.24 0.05 1 394 . 42 GLU CA C 55.0 0.3 1 395 . 42 GLU CB C 31.2 0.3 1 396 . 42 GLU CG C 35.1 0.3 1 397 . 42 GLU N N 126.4 0.2 1 398 . 43 LEU H H 8.30 0.02 1 399 . 43 LEU HA H 4.90 0.05 1 400 . 43 LEU HB2 H 1.60 0.05 2 401 . 43 LEU HB3 H 1.44 0.05 2 402 . 43 LEU HG H 1.59 0.05 1 403 . 43 LEU HD1 H 0.88 0.05 2 404 . 43 LEU HD2 H 0.77 0.05 2 405 . 43 LEU CA C 51.1 0.3 1 406 . 43 LEU CB C 43.6 0.3 1 407 . 43 LEU CG C 26.5 0.3 1 408 . 43 LEU CD1 C 23.2 0.3 2 409 . 43 LEU CD2 C 25.6 0.3 2 410 . 43 LEU N N 123.8 0.2 1 411 . 44 PRO HA H 4.85 0.05 1 412 . 44 PRO HB2 H 2.51 0.05 2 413 . 44 PRO HB3 H 2.12 0.05 2 414 . 44 PRO HG2 H 1.85 0.05 2 415 . 44 PRO HG3 H 1.64 0.05 2 416 . 44 PRO HD2 H 3.44 0.05 1 417 . 44 PRO HD3 H 3.44 0.05 1 418 . 44 PRO CA C 61.8 0.3 1 419 . 44 PRO CB C 32.1 0.3 1 420 . 44 PRO CG C 26.6 0.3 1 421 . 44 PRO CD C 48.9 0.3 1 422 . 45 GLU H H 7.78 0.02 1 423 . 45 GLU HA H 4.67 0.05 1 424 . 45 GLU HB2 H 2.09 0.05 2 425 . 45 GLU HB3 H 1.78 0.05 2 426 . 45 GLU HG2 H 2.37 0.05 1 427 . 45 GLU HG3 H 2.37 0.05 1 428 . 45 GLU CA C 53.6 0.3 1 429 . 45 GLU CB C 29.8 0.3 1 430 . 45 GLU CG C 35.7 0.3 1 431 . 45 GLU N N 116.0 0.2 1 432 . 46 PRO CA C 63.5 0.3 1 433 . 47 GLY H H 8.76 0.02 1 434 . 47 GLY HA2 H 4.48 0.05 2 435 . 47 GLY HA3 H 3.76 0.05 2 436 . 47 GLY CA C 44.5 0.3 1 437 . 47 GLY N N 110.9 0.2 1 438 . 48 VAL H H 7.20 0.02 1 439 . 48 VAL HA H 4.40 0.05 1 440 . 48 VAL HB H 2.35 0.05 1 441 . 48 VAL HG1 H 1.12 0.05 2 442 . 48 VAL HG2 H 1.06 0.05 2 443 . 48 VAL CA C 61.5 0.3 1 444 . 48 VAL CB C 33.0 0.3 1 445 . 48 VAL CG1 C 20.0 0.3 2 446 . 48 VAL CG2 C 20.6 0.3 2 447 . 48 VAL N N 115.9 0.2 1 448 . 49 SER H H 8.56 0.02 1 449 . 49 SER HA H 5.24 0.05 1 450 . 49 SER HB2 H 3.84 0.05 2 451 . 49 SER HB3 H 3.78 0.05 2 452 . 49 SER CA C 58.2 0.3 1 453 . 49 SER CB C 64.1 0.3 1 454 . 49 SER N N 117.7 0.2 1 455 . 50 VAL H H 9.17 0.02 1 456 . 50 VAL HA H 4.69 0.05 1 457 . 50 VAL HB H 2.38 0.05 1 458 . 50 VAL HG1 H 0.61 0.05 2 459 . 50 VAL HG2 H 0.60 0.05 2 460 . 50 VAL CA C 59.2 0.3 1 461 . 50 VAL CB C 33.5 0.3 1 462 . 50 VAL CG1 C 19.0 0.3 2 463 . 50 VAL CG2 C 21.7 0.3 2 464 . 50 VAL N N 116.6 0.2 1 465 . 51 THR H H 9.19 0.02 1 466 . 51 THR HA H 4.40 0.05 1 467 . 51 THR HB H 3.63 0.05 1 468 . 51 THR HG2 H 1.23 0.05 1 469 . 51 THR CA C 61.5 0.3 1 470 . 51 THR CB C 71.6 0.3 1 471 . 51 THR CG2 C 21.1 0.3 1 472 . 51 THR N N 120.4 0.2 1 473 . 52 LYS H H 7.84 0.02 1 474 . 52 LYS CA C 57.6 0.3 1 475 . 52 LYS N N 126.3 0.2 1 476 . 53 GLY H H 9.13 0.02 1 477 . 53 GLY HA2 H 4.11 0.05 2 478 . 53 GLY HA3 H 3.77 0.05 2 479 . 53 GLY CA C 44.8 0.3 1 480 . 53 GLY N N 114.4 0.2 1 481 . 54 LYS H H 8.19 0.02 1 482 . 54 LYS HA H 4.70 0.05 1 483 . 54 LYS HB2 H 1.93 0.05 2 484 . 54 LYS HB3 H 1.87 0.05 2 485 . 54 LYS HG2 H 1.36 0.05 1 486 . 54 LYS HG3 H 1.36 0.05 1 487 . 54 LYS HD2 H 1.64 0.05 1 488 . 54 LYS HD3 H 1.64 0.05 1 489 . 54 LYS HE2 H 2.99 0.05 1 490 . 54 LYS HE3 H 2.99 0.05 1 491 . 54 LYS CA C 54.1 0.3 1 492 . 54 LYS CB C 34.2 0.3 1 493 . 54 LYS CG C 24.4 0.3 1 494 . 54 LYS CD C 28.3 0.3 1 495 . 54 LYS CE C 42.0 0.3 1 496 . 54 LYS N N 119.3 0.2 1 497 . 55 GLY H H 8.95 0.02 1 498 . 55 GLY HA2 H 4.42 0.05 2 499 . 55 GLY HA3 H 3.71 0.05 2 500 . 55 GLY CA C 46.3 0.3 1 501 . 55 GLY N N 114.7 0.2 1 502 . 56 PHE H H 8.80 0.02 1 503 . 56 PHE HA H 5.18 0.05 1 504 . 56 PHE HB2 H 3.24 0.05 2 505 . 56 PHE HB3 H 2.83 0.05 2 506 . 56 PHE HD1 H 7.09 0.05 1 507 . 56 PHE HD2 H 7.09 0.05 1 508 . 56 PHE HE1 H 6.96 0.05 1 509 . 56 PHE HE2 H 6.96 0.05 1 510 . 56 PHE HZ H 6.86 0.05 1 511 . 56 PHE CA C 55.8 0.3 1 512 . 56 PHE CB C 41.2 0.3 1 513 . 56 PHE CD1 C 132.1 0.3 1 514 . 56 PHE CD2 C 132.1 0.3 1 515 . 56 PHE CE1 C 130.9 0.3 1 516 . 56 PHE CE2 C 130.9 0.3 1 517 . 56 PHE CZ C 128.2 0.3 1 518 . 56 PHE N N 118.3 0.2 1 519 . 57 GLY H H 7.09 0.02 1 520 . 57 GLY HA2 H 4.12 0.05 2 521 . 57 GLY HA3 H 3.85 0.05 2 522 . 57 GLY CA C 44.5 0.3 1 523 . 57 GLY N N 110.0 0.2 1 524 . 58 ALA H H 8.66 0.02 1 525 . 58 ALA HA H 5.19 0.05 1 526 . 58 ALA HB H 1.33 0.05 1 527 . 58 ALA CA C 52.1 0.3 1 528 . 58 ALA CB C 22.0 0.3 1 529 . 58 ALA N N 122.6 0.2 1 530 . 59 VAL H H 8.88 0.02 1 531 . 59 VAL HA H 4.89 0.05 1 532 . 59 VAL HB H 1.91 0.05 1 533 . 59 VAL HG1 H 0.91 0.05 1 534 . 59 VAL CA C 59.3 0.3 1 535 . 59 VAL CB C 35.3 0.3 1 536 . 59 VAL CG1 C 21.2 0.3 2 537 . 59 VAL N N 113.6 0.2 1 538 . 60 GLU H H 8.78 0.02 1 539 . 60 GLU HA H 5.29 0.05 1 540 . 60 GLU HB2 H 2.22 0.05 2 541 . 60 GLU HB3 H 2.00 0.05 2 542 . 60 GLU HG2 H 2.28 0.05 2 543 . 60 GLU HG3 H 2.45 0.05 2 544 . 60 GLU CA C 54.4 0.3 1 545 . 60 GLU CB C 32.4 0.3 1 546 . 60 GLU CG C 34.1 0.3 1 547 . 60 GLU N N 123.1 0.2 1 548 . 61 SER H H 9.84 0.02 1 549 . 61 SER HA H 5.57 0.05 1 550 . 61 SER HB2 H 4.26 0.05 2 551 . 61 SER HB3 H 3.38 0.05 2 552 . 61 SER CA C 55.1 0.3 1 553 . 61 SER CB C 67.0 0.3 1 554 . 61 SER N N 124.1 0.2 1 555 . 62 VAL H H 8.91 0.02 1 556 . 62 VAL HA H 4.01 0.05 1 557 . 62 VAL HB H 2.26 0.05 1 558 . 62 VAL HG1 H 1.06 0.05 2 559 . 62 VAL HG2 H 1.07 0.05 2 560 . 62 VAL CA C 64.5 0.3 1 561 . 62 VAL CB C 31.5 0.3 1 562 . 62 VAL CG1 C 19.7 0.3 2 563 . 62 VAL CG2 C 21.4 0.3 2 564 . 62 VAL N N 114.2 0.2 1 565 . 63 LYS H H 7.90 0.02 1 566 . 63 LYS HA H 4.58 0.05 1 567 . 63 LYS HB2 H 1.94 0.05 2 568 . 63 LYS HB3 H 1.65 0.05 2 569 . 63 LYS HG2 H 1.11 0.05 1 570 . 63 LYS HG3 H 1.11 0.05 1 571 . 63 LYS HD2 H 1.45 0.05 1 572 . 63 LYS HD3 H 1.45 0.05 1 573 . 63 LYS HE2 H 2.92 0.05 1 574 . 63 LYS HE3 H 2.92 0.05 1 575 . 63 LYS CA C 56.4 0.3 1 576 . 63 LYS CB C 34.4 0.3 1 577 . 63 LYS CG C 23.3 0.3 1 578 . 63 LYS CD C 30.3 0.3 1 579 . 63 LYS CE C 40.9 0.3 1 580 . 63 LYS N N 116.8 0.2 1 581 . 64 ALA H H 7.84 0.02 1 582 . 64 ALA HA H 4.65 0.05 1 583 . 64 ALA HB H 1.23 0.05 1 584 . 64 ALA CA C 52.1 0.3 1 585 . 64 ALA CB C 22.5 0.3 1 586 . 64 ALA N N 122.2 0.2 1 587 . 65 THR H H 8.24 0.02 1 588 . 65 THR HA H 5.18 0.05 1 589 . 65 THR HB H 3.96 0.05 1 590 . 65 THR HG2 H 1.14 0.05 1 591 . 65 THR CA C 61.5 0.3 1 592 . 65 THR CB C 70.7 0.3 1 593 . 65 THR CG2 C 21.1 0.3 1 594 . 65 THR N N 113.9 0.2 1 595 . 66 SER H H 9.02 0.02 1 596 . 66 SER HA H 4.83 0.05 1 597 . 66 SER HB2 H 3.77 0.05 2 598 . 66 SER HB3 H 3.41 0.05 2 599 . 66 SER CA C 57.6 0.3 1 600 . 66 SER CB C 66.3 0.3 1 601 . 66 SER N N 119.9 0.2 1 602 . 67 ASP H H 8.70 0.02 1 603 . 67 ASP HA H 4.90 0.05 1 604 . 67 ASP HB2 H 2.54 0.05 2 605 . 67 ASP HB3 H 2.41 0.05 2 606 . 67 ASP CA C 55.6 0.3 1 607 . 67 ASP CB C 41.2 0.3 1 608 . 67 ASP N N 124.4 0.2 1 609 . 68 VAL H H 7.81 0.02 1 610 . 68 VAL HA H 3.61 0.05 1 611 . 68 VAL HB H 0.80 0.05 1 612 . 68 VAL HG1 H 0.64 0.05 1 613 . 68 VAL HG2 H 0.42 0.05 1 614 . 68 VAL CA C 62.1 0.3 1 615 . 68 VAL CB C 31.8 0.3 1 616 . 68 VAL CG1 C 24.6 0.3 2 617 . 68 VAL CG2 C 20.9 0.3 2 618 . 68 VAL N N 120.5 0.2 1 619 . 69 ASN H H 8.87 0.02 1 620 . 69 ASN HA H 4.87 0.05 1 621 . 69 ASN HB2 H 2.27 0.05 2 622 . 69 ASN HB3 H 1.77 0.05 2 623 . 69 ASN HD21 H 6.84 0.02 2 624 . 69 ASN HD22 H 6.77 0.02 2 625 . 69 ASN CA C 51.1 0.3 1 626 . 69 ASN CB C 39.8 0.3 1 627 . 69 ASN N N 125.6 0.2 1 628 . 69 ASN ND2 N 109.45 0.2 1 629 . 70 SER H H 8.38 0.02 1 630 . 70 SER HA H 4.65 0.05 1 631 . 70 SER HB2 H 3.99 0.05 2 632 . 70 SER HB3 H 3.76 0.05 2 633 . 70 SER CA C 57.0 0.3 1 634 . 70 SER CB C 64.3 0.3 1 635 . 70 SER N N 116.0 0.2 1 636 . 71 PRO HA H 4.29 0.05 1 637 . 71 PRO HB2 H 2.23 0.05 2 638 . 71 PRO HB3 H 1.58 0.05 2 639 . 71 PRO HG2 H 1.85 0.05 2 640 . 71 PRO HG3 H 1.65 0.05 2 641 . 71 PRO HD2 H 4.23 0.05 2 642 . 71 PRO HD3 H 3.61 0.05 2 643 . 71 PRO CA C 64.4 0.3 1 644 . 71 PRO CB C 33.0 0.3 1 645 . 71 PRO CG C 27.5 0.3 1 646 . 71 PRO CD C 50.9 0.3 1 647 . 72 ILE H H 6.52 0.02 1 648 . 72 ILE HA H 4.38 0.05 1 649 . 72 ILE HB H 2.20 0.05 1 650 . 72 ILE HG12 H 1.05 0.05 1 651 . 72 ILE HG13 H 1.05 0.05 1 652 . 72 ILE HG2 H 0.72 0.05 1 653 . 72 ILE HD1 H 0.59 0.05 1 654 . 72 ILE CA C 58.6 0.3 1 655 . 72 ILE CB C 42.3 0.3 1 656 . 72 ILE CG1 C 24.8 0.3 1 657 . 72 ILE CG2 C 19.5 0.3 1 658 . 72 ILE CD1 C 13.7 0.3 1 659 . 72 ILE N N 100.1 0.2 1 660 . 73 SER H H 11.04 0.02 1 661 . 73 SER HA H 4.63 0.05 1 662 . 73 SER HB2 H 4.01 0.05 1 663 . 73 SER HB3 H 4.01 0.05 1 664 . 73 SER CA C 57.9 0.3 1 665 . 73 SER CB C 64.5 0.3 1 666 . 73 SER N N 119.9 0.2 1 667 . 74 GLY H H 8.49 0.02 1 668 . 74 GLY HA2 H 4.40 0.05 2 669 . 74 GLY HA3 H 4.30 0.05 2 670 . 74 GLY CA C 46.7 0.3 1 671 . 74 GLY N N 110.8 0.2 1 672 . 75 GLU H H 7.78 0.02 1 673 . 75 GLU HA H 4.87 0.05 1 674 . 75 GLU HB2 H 1.99 0.05 2 675 . 75 GLU HB3 H 1.88 0.05 2 676 . 75 GLU HG2 H 2.10 0.05 1 677 . 75 GLU HG3 H 2.10 0.05 1 678 . 75 GLU CA C 54.4 0.3 1 679 . 75 GLU CG C 35.6 0.3 1 680 . 75 GLU N N 119.3 0.2 1 681 . 76 VAL H H 9.32 0.02 1 682 . 76 VAL HA H 3.90 0.05 1 683 . 76 VAL HB H 2.26 0.05 1 684 . 76 VAL HG1 H 0.79 0.05 2 685 . 76 VAL HG2 H 0.71 0.05 2 686 . 76 VAL CA C 64.7 0.3 1 687 . 76 VAL CB C 31.6 0.3 1 688 . 76 VAL CG1 C 23.2 0.3 2 689 . 76 VAL CG2 C 22.5 0.3 2 690 . 76 VAL N N 124.6 0.2 1 691 . 77 ILE H H 9.39 0.02 1 692 . 77 ILE HA H 4.57 0.05 1 693 . 77 ILE HB H 1.88 0.05 1 694 . 77 ILE HG12 H 1.40 0.05 2 695 . 77 ILE HG13 H 0.95 0.05 2 696 . 77 ILE HG2 H 0.97 0.05 1 697 . 77 ILE HD1 H 0.83 0.05 1 698 . 77 ILE CA C 61.7 0.3 1 699 . 77 ILE CB C 39.0 0.3 1 700 . 77 ILE CG1 C 26.4 0.3 1 701 . 77 ILE CG2 C 17.7 0.3 1 702 . 77 ILE CD1 C 13.8 0.3 1 703 . 77 ILE N N 126.7 0.2 1 704 . 78 GLU H H 7.81 0.02 1 705 . 78 GLU HA H 4.69 0.05 1 706 . 78 GLU HB2 H 2.05 0.05 2 707 . 78 GLU HB3 H 1.95 0.05 2 708 . 78 GLU HG2 H 2.43 0.05 2 709 . 78 GLU HG3 H 2.07 0.05 2 710 . 78 GLU CA C 55.8 0.3 1 711 . 78 GLU CB C 34.4 0.3 1 712 . 78 GLU CG C 35.8 0.3 1 713 . 78 GLU N N 119.1 0.2 1 714 . 79 VAL H H 9.07 0.02 1 715 . 79 VAL HA H 4.96 0.05 1 716 . 79 VAL HB H 2.03 0.05 1 717 . 79 VAL HG1 H 0.88 0.05 1 718 . 79 VAL HG2 H 0.82 0.05 1 719 . 79 VAL CA C 59.6 0.3 1 720 . 79 VAL CB C 34.9 0.3 1 721 . 79 VAL CG1 C 21.5 0.3 2 722 . 79 VAL CG2 C 19.5 0.3 2 723 . 79 VAL N N 119.1 0.2 1 724 . 80 ASN H H 7.64 0.02 1 725 . 80 ASN HA H 4.12 0.05 1 726 . 80 ASN HB2 H 2.43 0.05 1 727 . 80 ASN HB3 H 2.43 0.05 1 728 . 80 ASN HD21 H 5.68 0.02 2 729 . 80 ASN HD22 H 7.47 0.02 2 730 . 80 ASN CA C 51.3 0.3 1 731 . 80 ASN CB C 35.8 0.3 1 732 . 80 ASN N N 121.7 0.2 1 733 . 80 ASN ND2 N 108.8 0.2 1 734 . 81 THR H H 7.95 0.02 1 735 . 81 THR HA H 3.93 0.05 1 736 . 81 THR HB H 4.38 0.05 1 737 . 81 THR HG2 H 1.33 0.05 1 738 . 81 THR CA C 64.2 0.3 1 739 . 81 THR CB C 68.2 0.3 1 740 . 81 THR CG2 C 22.0 0.3 1 741 . 81 THR N N 118.0 0.2 1 742 . 82 GLY H H 8.37 0.02 1 743 . 82 GLY HA2 H 4.01 0.05 2 744 . 82 GLY HA3 H 3.78 0.05 2 745 . 82 GLY CA C 46.1 0.3 1 746 . 82 GLY N N 109.9 0.2 1 747 . 83 LEU H H 7.30 0.02 1 748 . 83 LEU HA H 3.90 0.05 1 749 . 83 LEU HB2 H 1.63 0.05 2 750 . 83 LEU HB3 H 1.40 0.05 2 751 . 83 LEU HG H 1.44 0.05 1 752 . 83 LEU HD1 H 0.93 0.05 2 753 . 83 LEU HD2 H 0.78 0.05 2 754 . 83 LEU CA C 55.7 0.3 1 755 . 83 LEU CB C 41.8 0.3 1 756 . 83 LEU CG C 26.5 0.3 1 757 . 83 LEU CD1 C 26.3 0.3 2 758 . 83 LEU CD2 C 23.7 0.3 2 759 . 83 LEU N N 118.1 0.2 1 760 . 84 THR H H 7.40 0.02 1 761 . 84 THR HA H 3.98 0.05 1 762 . 84 THR HB H 4.23 0.05 1 763 . 84 THR HG2 H 1.26 0.05 1 764 . 84 THR CA C 65.0 0.3 1 765 . 84 THR CB C 68.3 0.3 1 766 . 84 THR CG2 C 21.3 0.3 1 767 . 84 THR N N 110.8 0.2 1 768 . 85 GLY H H 7.53 0.02 1 769 . 85 GLY HA2 H 4.28 0.05 2 770 . 85 GLY HA3 H 3.78 0.05 2 771 . 85 GLY CA C 45.0 0.3 1 772 . 85 GLY N N 106.5 0.2 1 773 . 86 LYS H H 7.43 0.02 1 774 . 86 LYS HA H 4.72 0.05 1 775 . 86 LYS HB2 H 1.87 0.05 1 776 . 86 LYS HB3 H 1.87 0.05 1 777 . 86 LYS HG2 H 1.34 0.05 1 778 . 86 LYS HG3 H 1.34 0.05 1 779 . 86 LYS HD2 H 1.65 0.05 1 780 . 86 LYS HD3 H 1.65 0.05 1 781 . 86 LYS HE2 H 2.99 0.05 1 782 . 86 LYS HE3 H 2.99 0.05 1 783 . 86 LYS CA C 54.2 0.3 1 784 . 86 LYS CB C 34.0 0.3 1 785 . 86 LYS CG C 25.2 0.3 1 786 . 86 LYS CD C 28.5 0.3 1 787 . 86 LYS CE C 42.0 0.3 1 788 . 86 LYS N N 120.0 0.2 1 789 . 87 PRO HA H 4.27 0.05 1 790 . 87 PRO HB2 H 2.09 0.05 2 791 . 87 PRO HB3 H 1.74 0.05 2 792 . 87 PRO HG2 H 1.94 0.05 1 793 . 87 PRO HG3 H 1.94 0.05 1 794 . 87 PRO HD2 H 3.61 0.05 2 795 . 87 PRO HD3 H 3.26 0.05 2 796 . 87 PRO CA C 65.1 0.3 1 797 . 87 PRO CB C 30.8 0.3 1 798 . 87 PRO CG C 26.8 0.3 1 799 . 87 PRO CD C 49.6 0.3 1 800 . 88 GLY H H 8.34 0.02 1 801 . 88 GLY HA2 H 4.30 0.05 2 802 . 88 GLY HA3 H 3.83 0.05 2 803 . 88 GLY CA C 46.1 0.3 1 804 . 88 GLY N N 102.6 0.2 1 805 . 89 LEU H H 7.88 0.02 1 806 . 89 LEU HA H 4.30 0.05 1 807 . 89 LEU HB2 H 1.68 0.05 1 808 . 89 LEU HB3 H 1.68 0.05 1 809 . 89 LEU HG H 1.89 0.05 1 810 . 89 LEU HD1 H 0.83 0.05 1 811 . 89 LEU HD2 H 0.83 0.05 1 812 . 89 LEU CA C 57.1 0.3 1 813 . 89 LEU CB C 42.6 0.3 1 814 . 89 LEU CG C 26.5 0.3 1 815 . 89 LEU CD1 C 25.0 0.3 2 816 . 89 LEU CD2 C 22.3 0.3 2 817 . 89 LEU N N 123.2 0.2 1 818 . 90 ILE H H 7.77 0.02 1 819 . 90 ILE HA H 3.47 0.05 1 820 . 90 ILE HB H 1.72 0.05 1 821 . 90 ILE HG12 H 1.41 0.05 1 822 . 90 ILE HG13 H 0.92 0.05 1 823 . 90 ILE HD1 H 0.94 0.05 1 824 . 90 ILE CA C 64.9 0.3 1 825 . 90 ILE CB C 37.8 0.3 1 826 . 90 ILE CG1 C 29.7 0.3 1 827 . 90 ILE CG2 C 18.1 0.3 1 828 . 90 ILE CD1 C 14.4 0.3 1 829 . 90 ILE N N 116.3 0.2 1 830 . 91 ASN H H 6.87 0.02 1 831 . 91 ASN HA H 4.40 0.05 1 832 . 91 ASN HB2 H 2.79 0.05 2 833 . 91 ASN HB3 H 2.67 0.05 2 834 . 91 ASN HD21 H 8.49 0.02 2 835 . 91 ASN HD22 H 7.28 0.02 2 836 . 91 ASN CA C 56.1 0.3 1 837 . 91 ASN CB C 40.7 0.3 1 838 . 91 ASN N N 108.6 0.2 1 839 . 91 ASN ND2 N 109.8 0.2 1 840 . 92 SER H H 8.04 0.02 1 841 . 92 SER HA H 4.19 0.05 1 842 . 92 SER HB2 H 3.99 0.05 2 843 . 92 SER HB3 H 3.75 0.05 2 844 . 92 SER CA C 59.6 0.3 1 845 . 92 SER CB C 63.2 0.3 1 846 . 92 SER N N 110.4 0.2 1 847 . 93 SER H H 8.09 0.02 1 848 . 93 SER HA H 4.91 0.05 1 849 . 93 SER HB2 H 3.93 0.05 2 850 . 93 SER HB3 H 3.69 0.05 2 851 . 93 SER CA C 55.7 0.3 1 852 . 93 SER CB C 62.3 0.3 1 853 . 93 SER N N 117.1 0.2 1 854 . 94 PRO HA H 4.34 0.05 1 855 . 94 PRO HB2 H 1.78 0.05 1 856 . 94 PRO HB3 H 1.78 0.05 1 857 . 94 PRO HG2 H 1.93 0.05 1 858 . 94 PRO HG3 H 1.93 0.05 1 859 . 94 PRO HD2 H 3.55 0.05 2 860 . 94 PRO HD3 H 3.40 0.05 2 861 . 94 PRO CA C 65.7 0.3 1 862 . 94 PRO CB C 30.3 0.3 1 863 . 94 PRO CG C 27.1 0.3 1 864 . 94 PRO CD C 50.3 0.3 1 865 . 95 TYR H H 7.98 0.02 1 866 . 95 TYR HA H 4.51 0.05 1 867 . 95 TYR HB2 H 2.67 0.05 2 868 . 95 TYR HB3 H 2.50 0.05 2 869 . 95 TYR HE1 H 6.65 0.05 1 870 . 95 TYR HE2 H 6.65 0.05 1 871 . 95 TYR CA C 57.8 0.3 1 872 . 95 TYR CB C 39.3 0.3 1 873 . 95 TYR CE1 C 116.3 0.3 1 874 . 95 TYR CE2 C 116.3 0.3 1 875 . 95 TYR N N 109.2 0.2 1 876 . 96 GLU H H 7.24 0.02 1 877 . 96 GLU HA H 4.75 0.05 1 878 . 96 GLU HB2 H 1.93 0.05 1 879 . 96 GLU HB3 H 1.93 0.05 1 880 . 96 GLU HG2 H 2.17 0.05 2 881 . 96 GLU HG3 H 2.12 0.05 2 882 . 96 GLU CA C 56.8 0.3 1 883 . 96 GLU CB C 36.0 0.3 1 884 . 96 GLU CG C 35.6 0.3 1 885 . 96 GLU N N 118.3 0.2 1 886 . 97 ASP H H 9.34 0.02 1 887 . 97 ASP HA H 4.85 0.05 1 888 . 97 ASP HB2 H 2.60 0.05 2 889 . 97 ASP HB3 H 2.96 0.05 2 890 . 97 ASP CA C 56.8 0.3 1 891 . 97 ASP CB C 41.0 0.3 1 892 . 97 ASP N N 121.6 0.2 1 893 . 98 GLY H H 9.09 0.02 1 894 . 98 GLY HA2 H 3.94 0.05 2 895 . 98 GLY HA3 H 3.23 0.05 2 896 . 98 GLY CA C 44.9 0.3 1 897 . 98 GLY N N 105.9 0.2 1 898 . 99 TRP H H 7.01 0.02 1 899 . 99 TRP HA H 4.31 0.05 1 900 . 99 TRP HB2 H 3.31 0.05 2 901 . 99 TRP HB3 H 3.49 0.05 2 902 . 99 TRP HD1 H 8.13 0.05 1 903 . 99 TRP HE1 H 10.39 0.02 1 904 . 99 TRP HE3 H 6.52 0.05 1 905 . 99 TRP HZ2 H 7.74 0.05 1 906 . 99 TRP HZ3 H 7.17 0.05 1 907 . 99 TRP HH2 H 6.71 0.05 1 908 . 99 TRP CA C 57.4 0.3 1 909 . 99 TRP CB C 27.9 0.3 1 910 . 99 TRP CD1 C 127.6 0.3 4 911 . 99 TRP CE3 C 120.1 0.3 4 912 . 99 TRP CZ2 C 113.2 0.3 1 913 . 99 TRP CZ3 C 123.4 0.3 4 914 . 99 TRP CH2 C 122.3 0.3 4 915 . 99 TRP N N 116.8 0.2 1 916 . 99 TRP NE1 N 131.6 0.2 1 917 . 100 MET H H 8.96 0.02 1 918 . 100 MET HA H 4.45 0.05 1 919 . 100 MET HB2 H 2.12 0.05 2 920 . 100 MET HB3 H 1.95 0.05 2 921 . 100 MET HG2 H 2.96 0.05 2 922 . 100 MET HG3 H 2.20 0.05 2 923 . 100 MET CA C 58.4 0.3 1 924 . 100 MET CB C 35.7 0.3 1 925 . 100 MET CG C 33.7 0.3 1 926 . 100 MET N N 114.4 0.2 1 927 . 101 ILE H H 7.50 0.02 1 928 . 101 ILE HA H 5.48 0.05 1 929 . 101 ILE HB H 1.77 0.05 1 930 . 101 ILE HG12 H 0.97 0.05 2 931 . 101 ILE HG13 H 0.35 0.05 2 932 . 101 ILE HG2 H 0.76 0.05 1 933 . 101 ILE HD1 H -0.35 0.05 1 934 . 101 ILE CA C 59.0 0.3 1 935 . 101 ILE CB C 43.9 0.3 1 936 . 101 ILE CG1 C 25.5 0.3 1 937 . 101 ILE CG2 C 18.6 0.3 1 938 . 101 ILE CD1 C 12.0 0.3 1 939 . 101 ILE N N 105.6 0.2 1 940 . 102 LYS H H 8.91 0.02 1 941 . 102 LYS HA H 5.49 0.05 1 942 . 102 LYS HB2 H 1.50 0.05 1 943 . 102 LYS HB3 H 1.50 0.05 1 944 . 102 LYS HG2 H 1.07 0.05 1 945 . 102 LYS HG3 H 1.07 0.05 1 946 . 102 LYS HD2 H 1.18 0.05 2 947 . 102 LYS HD3 H 1.01 0.05 2 948 . 102 LYS HE2 H 1.25 0.05 2 949 . 102 LYS HE3 H 1.49 0.05 2 950 . 102 LYS CA C 54.9 0.3 1 951 . 102 LYS CB C 35.8 0.3 1 952 . 102 LYS CG C 25.5 0.3 1 953 . 102 LYS CD C 29.1 0.3 1 954 . 102 LYS CE C 40.9 0.3 1 955 . 102 LYS N N 120.1 0.2 1 956 . 103 ILE H H 9.46 0.02 1 957 . 103 ILE HA H 5.41 0.05 1 958 . 103 ILE HB H 1.31 0.05 1 959 . 103 ILE HG12 H 0.94 0.05 2 960 . 103 ILE HG13 H 0.74 0.05 2 961 . 103 ILE HG2 H 0.47 0.05 1 962 . 103 ILE HD1 H 0.27 0.05 1 963 . 103 ILE CA C 57.6 0.3 1 964 . 103 ILE CB C 42.4 0.3 1 965 . 103 ILE CG1 C 26.0 0.3 1 966 . 103 ILE CG2 C 17.2 0.3 1 967 . 103 ILE CD1 C 14.2 0.3 1 968 . 103 ILE N N 115.8 0.2 1 969 . 104 LYS H H 9.01 0.02 1 970 . 104 LYS HA H 5.19 0.05 1 971 . 104 LYS HB2 H 1.87 0.05 2 972 . 104 LYS HB3 H 1.75 0.05 2 973 . 104 LYS HG2 H 1.31 0.05 1 974 . 104 LYS HG3 H 1.31 0.05 1 975 . 104 LYS HD2 H 1.67 0.05 1 976 . 104 LYS HD3 H 1.67 0.05 1 977 . 104 LYS HE2 H 2.93 0.05 1 978 . 104 LYS HE3 H 2.93 0.05 1 979 . 104 LYS CA C 52.4 0.3 1 980 . 104 LYS CB C 33.0 0.3 1 981 . 104 LYS CG C 24.4 0.3 1 982 . 104 LYS CD C 29.3 0.3 1 983 . 104 LYS CE C 41.8 0.3 1 984 . 104 LYS N N 123.9 0.2 1 985 . 105 PRO HA H 4.68 0.05 1 986 . 105 PRO HB2 H 2.20 0.05 2 987 . 105 PRO HB3 H 1.85 0.05 2 988 . 105 PRO HG2 H 1.95 0.05 1 989 . 105 PRO HG3 H 1.95 0.05 1 990 . 105 PRO HD2 H 4.16 0.05 2 991 . 105 PRO HD3 H 3.70 0.05 2 992 . 105 PRO CA C 62.3 0.3 1 993 . 105 PRO CB C 32.4 0.3 1 994 . 105 PRO CG C 27.1 0.3 1 995 . 105 PRO CD C 51.2 0.3 1 996 . 106 THR H H 7.83 0.02 1 997 . 106 THR HA H 4.40 0.05 1 998 . 106 THR HB H 4.26 0.05 1 999 . 106 THR HG2 H 1.20 0.05 1 1000 . 106 THR CA C 62.1 0.3 1 1001 . 106 THR CB C 69.3 0.3 1 1002 . 106 THR CG2 C 22.5 0.3 1 1003 . 106 THR N N 113.2 0.2 1 1004 . 107 SER H H 9.21 0.02 1 1005 . 107 SER HA H 4.91 0.05 1 1006 . 107 SER HB2 H 3.91 0.05 2 1007 . 107 SER HB3 H 3.60 0.05 2 1008 . 107 SER CA C 55.4 0.3 1 1009 . 107 SER CB C 63.7 0.3 1 1010 . 107 SER N N 117.8 0.2 1 1011 . 108 PRO HA H 4.04 0.05 1 1012 . 108 PRO HB2 H 2.15 0.05 2 1013 . 108 PRO HB3 H 2.04 0.05 2 1014 . 108 PRO HG2 H 2.09 0.05 2 1015 . 108 PRO HG3 H 1.90 0.05 2 1016 . 108 PRO HD2 H 3.82 0.05 2 1017 . 108 PRO HD3 H 3.40 0.05 2 1018 . 108 PRO CA C 65.1 0.3 1 1019 . 108 PRO CB C 31.6 0.3 1 1020 . 108 PRO CG C 27.2 0.3 1 1021 . 108 PRO CD C 50.1 0.3 1 1022 . 109 ASP H H 8.82 0.02 1 1023 . 109 ASP HA H 4.40 0.05 1 1024 . 109 ASP HB2 H 2.67 0.05 2 1025 . 109 ASP HB3 H 2.62 0.05 2 1026 . 109 ASP CA C 56.4 0.3 1 1027 . 109 ASP CB C 39.3 0.3 1 1028 . 109 ASP N N 119.7 0.2 1 1029 . 110 GLU H H 8.48 0.02 1 1030 . 110 GLU HA H 4.10 0.05 1 1031 . 110 GLU HB2 H 2.41 0.05 1 1032 . 110 GLU HB3 H 2.41 0.05 1 1033 . 110 GLU HG2 H 2.71 0.05 1 1034 . 110 GLU HG3 H 2.71 0.05 1 1035 . 110 GLU CA C 58.1 0.3 1 1036 . 110 GLU CG C 36.5 0.3 1 1037 . 110 GLU N N 119.8 0.2 1 1038 . 111 LEU H H 7.73 0.02 1 1039 . 111 LEU HA H 3.79 0.05 1 1040 . 111 LEU HB2 H 1.84 0.05 2 1041 . 111 LEU HB3 H 1.55 0.05 2 1042 . 111 LEU HG H 1.55 0.05 1 1043 . 111 LEU HD1 H 0.71 0.05 2 1044 . 111 LEU HD2 H 0.65 0.05 2 1045 . 111 LEU CA C 57.6 0.3 1 1046 . 111 LEU CB C 41.9 0.3 1 1047 . 111 LEU CG C 27.4 0.3 1 1048 . 111 LEU CD1 C 24.4 0.3 2 1049 . 111 LEU CD2 C 24.6 0.3 2 1050 . 111 LEU N N 117.1 0.2 1 1051 . 112 GLU H H 7.45 0.02 1 1052 . 112 GLU HA H 4.10 0.05 1 1053 . 112 GLU HB2 H 2.24 0.05 2 1054 . 112 GLU HB3 H 2.06 0.05 2 1055 . 112 GLU HG2 H 2.43 0.05 2 1056 . 112 GLU HG3 H 2.35 0.05 2 1057 . 112 GLU CA C 57.9 0.3 1 1058 . 112 GLU CB C 29.0 0.3 1 1059 . 112 GLU CG C 35.6 0.3 1 1060 . 112 GLU N N 114.8 0.2 1 1061 . 113 SER H H 7.52 0.02 1 1062 . 113 SER HA H 4.55 0.05 1 1063 . 113 SER HB2 H 4.06 0.05 2 1064 . 113 SER HB3 H 3.94 0.05 2 1065 . 113 SER CA C 58.4 0.3 1 1066 . 113 SER CB C 63.8 0.3 1 1067 . 113 SER N N 110.8 0.2 1 1068 . 114 LEU H H 6.97 0.02 1 1069 . 114 LEU HA H 4.56 0.05 1 1070 . 114 LEU HB2 H 1.76 0.05 1 1071 . 114 LEU HG H 1.75 0.05 1 1072 . 114 LEU HD1 H 0.77 0.05 2 1073 . 114 LEU HD2 H 0.88 0.05 2 1074 . 114 LEU CA C 53.9 0.3 1 1075 . 114 LEU CB C 43.0 0.3 1 1076 . 114 LEU CG C 27.2 0.3 1 1077 . 114 LEU CD1 C 27.7 0.3 2 1078 . 114 LEU CD2 C 21.7 0.3 2 1079 . 114 LEU N N 121.6 0.2 1 1080 . 115 LEU H H 9.01 0.02 1 1081 . 115 LEU HA H 4.61 0.05 1 1082 . 115 LEU HB2 H 1.99 0.05 2 1083 . 115 LEU HB3 H 1.67 0.05 2 1084 . 115 LEU HG H 1.88 0.05 1 1085 . 115 LEU HD1 H 0.65 0.05 2 1086 . 115 LEU HD2 H 0.80 0.05 2 1087 . 115 LEU CA C 55.6 0.3 1 1088 . 115 LEU CB C 43.5 0.3 1 1089 . 115 LEU CG C 27.2 0.3 1 1090 . 115 LEU CD1 C 24.6 0.3 2 1091 . 115 LEU CD2 C 22.8 0.3 2 1092 . 115 LEU N N 120.1 0.2 1 1093 . 116 GLY H H 8.39 0.02 1 1094 . 116 GLY HA2 H 4.79 0.05 2 1095 . 116 GLY HA3 H 4.18 0.05 2 1096 . 116 GLY CA C 43.7 0.3 1 1097 . 116 GLY N N 107.5 0.2 1 1098 . 117 ALA H H 9.05 0.02 1 1099 . 117 ALA HA H 3.95 0.05 1 1100 . 117 ALA HB H 1.64 0.05 1 1101 . 117 ALA CA C 56.2 0.3 1 1102 . 117 ALA CB C 19.0 0.3 1 1103 . 117 ALA N N 121.6 0.2 1 1104 . 118 LYS H H 8.90 0.02 1 1105 . 118 LYS HA H 4.07 0.05 1 1106 . 118 LYS HB2 H 1.93 0.05 2 1107 . 118 LYS HB3 H 1.82 0.05 2 1108 . 118 LYS HG2 H 1.60 0.05 2 1109 . 118 LYS HG3 H 1.47 0.05 2 1110 . 118 LYS HD2 H 1.73 0.05 1 1111 . 118 LYS HD3 H 1.73 0.05 1 1112 . 118 LYS CA C 59.9 0.3 1 1113 . 118 LYS CB C 32.0 0.3 1 1114 . 118 LYS CG C 25.0 0.3 1 1115 . 118 LYS CD C 28.8 0.3 1 1116 . 118 LYS N N 118.6 0.2 1 1117 . 119 GLU H H 8.41 0.02 1 1118 . 119 GLU HA H 4.07 0.05 1 1119 . 119 GLU HB2 H 2.37 0.05 2 1120 . 119 GLU HB3 H 2.08 0.05 2 1121 . 119 GLU HG2 H 2.64 0.05 2 1122 . 119 GLU HG3 H 2.37 0.05 2 1123 . 119 GLU CA C 60.0 0.3 1 1124 . 119 GLU CB C 29.5 0.3 1 1125 . 119 GLU CG C 37.2 0.3 1 1126 . 119 GLU N N 119.7 0.2 1 1127 . 120 TYR H H 9.39 0.02 1 1128 . 120 TYR HA H 4.26 0.05 1 1129 . 120 TYR HB2 H 2.74 0.05 2 1130 . 120 TYR HB3 H 2.39 0.05 2 1131 . 120 TYR HD1 H 6.17 0.05 1 1132 . 120 TYR HD2 H 6.17 0.05 1 1133 . 120 TYR HE1 H 6.66 0.05 1 1134 . 120 TYR HE2 H 6.66 0.05 1 1135 . 120 TYR CA C 61.8 0.3 1 1136 . 120 TYR CB C 38.7 0.3 1 1137 . 120 TYR CD1 C 132.6 0.3 1 1138 . 120 TYR CD2 C 132.6 0.3 1 1139 . 120 TYR CE1 C 116.3 0.3 1 1140 . 120 TYR CE2 C 116.3 0.3 1 1141 . 120 TYR N N 123.0 0.2 1 1142 . 121 THR H H 8.49 0.02 1 1143 . 121 THR HA H 3.55 0.05 1 1144 . 121 THR HB H 4.32 0.05 1 1145 . 121 THR HG2 H 1.23 0.05 1 1146 . 121 THR CA C 67.9 0.3 1 1147 . 121 THR CB C 68.4 0.3 1 1148 . 121 THR CG2 C 21.1 0.3 1 1149 . 121 THR N N 117.9 0.2 1 1150 . 122 LYS H H 7.30 0.02 1 1151 . 122 LYS HA H 4.07 0.05 1 1152 . 122 LYS HB2 H 1.92 0.05 1 1153 . 122 LYS HB3 H 1.92 0.05 1 1154 . 122 LYS HG2 H 1.51 0.05 1 1155 . 122 LYS HG3 H 1.51 0.05 1 1156 . 122 LYS HD2 H 1.73 0.05 1 1157 . 122 LYS HD3 H 1.73 0.05 1 1158 . 122 LYS HE2 H 2.99 0.05 1 1159 . 122 LYS HE3 H 2.99 0.05 1 1160 . 122 LYS CA C 58.8 0.3 1 1161 . 122 LYS CB C 32.0 0.3 1 1162 . 122 LYS CG C 24.3 0.3 1 1163 . 122 LYS CD C 28.8 0.3 1 1164 . 122 LYS CE C 42.0 0.3 1 1165 . 122 LYS N N 120.7 0.2 1 1166 . 123 PHE H H 8.22 0.02 1 1167 . 123 PHE HA H 4.14 0.05 1 1168 . 123 PHE HB2 H 3.19 0.05 1 1169 . 123 PHE HB3 H 3.19 0.05 1 1170 . 123 PHE HD1 H 7.06 0.05 1 1171 . 123 PHE HD2 H 7.06 0.05 1 1172 . 123 PHE HE1 H 7.38 0.05 1 1173 . 123 PHE HE2 H 7.38 0.05 1 1174 . 123 PHE HZ H 7.06 0.05 1 1175 . 123 PHE CA C 61.4 0.3 1 1176 . 123 PHE CB C 39.4 0.3 1 1177 . 123 PHE CD1 C 131.8 0.3 1 1178 . 123 PHE CD2 C 131.8 0.3 1 1179 . 123 PHE CE1 C 130.6 0.3 1 1180 . 123 PHE CE2 C 130.6 0.3 1 1181 . 123 PHE CZ C 129.5 0.3 1 1182 . 123 PHE N N 120.6 0.2 1 1183 . 124 CYS H H 8.15 0.02 1 1184 . 124 CYS HA H 3.63 0.05 1 1185 . 124 CYS HB2 H 2.76 0.05 2 1186 . 124 CYS HB3 H 2.02 0.05 2 1187 . 124 CYS CA C 64.7 0.3 1 1188 . 124 CYS CB C 27.0 0.3 1 1189 . 124 CYS N N 116.7 0.2 1 1190 . 125 GLU H H 7.65 0.02 1 1191 . 125 GLU HA H 3.96 0.05 1 1192 . 125 GLU HB2 H 2.22 0.05 2 1193 . 125 GLU HB3 H 1.91 0.05 2 1194 . 125 GLU CA C 59.1 0.3 1 1195 . 125 GLU CB C 29.0 0.3 1 1196 . 125 GLU N N 119.0 0.2 1 1197 . 126 GLU H H 8.03 0.02 1 1198 . 126 GLU HA H 3.97 0.05 1 1199 . 126 GLU HB2 H 1.99 0.05 1 1200 . 126 GLU HB3 H 1.99 0.05 1 1201 . 126 GLU HG2 H 2.43 0.05 2 1202 . 126 GLU HG3 H 2.20 0.05 2 1203 . 126 GLU CA C 58.9 0.3 1 1204 . 126 GLU CB C 29.0 0.3 5 1205 . 126 GLU CG C 36.2 0.3 1 1206 . 126 GLU N N 119.2 0.2 1 1207 . 127 GLU H H 8.08 0.02 1 1208 . 127 GLU HA H 3.86 0.05 1 1209 . 127 GLU HB2 H 1.90 0.05 2 1210 . 127 GLU HB3 H 1.72 0.05 2 1211 . 127 GLU HG2 H 2.01 0.05 1 1212 . 127 GLU HG3 H 2.01 0.05 1 1213 . 127 GLU CA C 59.3 0.3 1 1214 . 127 GLU CB C 29.7 0.3 1 1215 . 127 GLU CG C 37.2 0.3 1 1216 . 127 GLU N N 121.2 0.2 1 1217 . 128 ASP H H 8.04 0.02 1 1218 . 128 ASP HA H 4.50 0.05 1 1219 . 128 ASP HB2 H 2.82 0.05 1 1220 . 128 ASP HB3 H 2.82 0.05 1 1221 . 128 ASP CA C 55.4 0.3 1 1222 . 128 ASP CB C 39.3 0.3 1 1223 . 128 ASP N N 117.4 0.2 1 1224 . 129 ALA H H 7.51 0.02 1 1225 . 129 ALA HA H 4.28 0.05 1 1226 . 129 ALA HB H 1.41 0.05 1 1227 . 129 ALA CA C 52.8 0.3 1 1228 . 129 ALA CB C 18.5 0.3 1 1229 . 129 ALA N N 121.3 0.2 1 1230 . 130 ALA H H 7.59 0.02 1 1231 . 130 ALA HA H 4.26 0.05 1 1232 . 130 ALA HB H 1.39 0.05 1 1233 . 130 ALA CA C 52.5 0.3 1 1234 . 130 ALA CB C 18.5 0.3 1 1235 . 130 ALA N N 121.6 0.2 1 1236 . 131 HIS H H 7.84 0.02 1 1237 . 131 HIS HA H 4.48 0.05 1 1238 . 131 HIS HB2 H 3.30 0.05 2 1239 . 131 HIS HB3 H 3.13 0.05 2 1240 . 131 HIS CA C 56.6 0.3 1 1241 . 131 HIS CB C 29.7 0.3 1 1242 . 131 HIS N N 122.0 0.2 1 stop_ save_