data_5998 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C resonance assignments of the ApaG/CorD protein of the phytopathogen Xanthomonas axonopodis pv. citri ; _BMRB_accession_number 5998 _BMRB_flat_file_name bmr5998.str _Entry_type original _Submission_date 2003-11-06 _Accession_date 2003-11-10 _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 Katsuyama Angela M. . 2 Cicero Daniel O. . 3 Spisni Alberto . . 4 Paci Maurizio . . 5 Farah Chuck S. . 6 Pertinhez Thelma A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 666 "13C chemical shifts" 523 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-07-06 original author . stop_ _Original_release_date 2004-07-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 15N and 13C resonance assignments of the ApaG protein of the phytopathogen Xanthomonas axonopodis pv. citri ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15213450 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Katsuyama Angela M. . 2 Cicero Daniel O. . 3 Spisni Alberto . . 4 Paci Maurizio . . 5 Farah Chuck S. . 6 Pertinhez Thelma A. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 29 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 423 _Page_last 424 _Year 2004 _Details . loop_ _Keyword 'ApaG/CorD protein' 'Xanthomonas axonopodis pv. citri' NMR stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; da Silva AC, Ferro JA, Reinach FC, Farah CS, Furlan LR, Quaggio RB, Monteiro-Vitorello CB, Van Sluys MA, Almeida NF, Alves LM, do Amaral AM, Bertolini MC, Camargo LE, Camarotte G, Cannavan F, Cardozo J, Chambergo F, Ciapina LP, Cicarelli RM, Coutinho LL, Cursino-Santos JR, El-Dorry H, Faria JB, Ferreira AJ, Ferreira RC, Ferro MI, Formighieri EF, Franco MC, Greggio CC, Gruber A, Katsuyama AM, Kishi LT, Leite RP, Lemos EG, Lemos MV, Locali EC, Machado MA, Madeira AM, Martinez-Rossi NM, Martins EC, Meidanis J, Menck CF, Miyaki CY, Moon DH, Moreira LM, Novo MT, Okura VK, Oliveira MC, Oliveira VR, Pereira HA, Rossi A, Sena JA, Silva C, de Souza RF, Spinola LA, Takita MA, Tamura RE, Teixeira EC, Tezza RI, Trindade dos Santos M, Truffi D, Tsai SM, White FF, Setubal JC, Kitajima JP. Nature, 417(6887), 459-463(2002) ; _Citation_title 'Comparison of the genomes of two Xanthomonas pathogens with differing host specificities.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12024217 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'da Silva' 'A C R' C. . 2 Ferro 'J A' A. . 3 Reinach 'F C' C. . 4 Farah 'C S' S. . 5 Furlan 'L R' R. . 6 Quaggio 'R B' B. . 7 Monteiro-Vitorello 'C B' B. . 8 'Van Sluys' 'M A' A. . 9 Almeida 'N F' F. . 10 Alves 'L M C' M. . 11 'do Amaral' 'A M' M. . 12 Bertolini 'M C' C. . 13 Camargo 'L E A' E. . 14 Camarotte G . . 15 Cannavan F . . 16 Cardozo J . . 17 Chambergo F . . 18 Ciapina 'L P' P. . 19 Cicarelli 'R M B' M. . 20 Coutinho 'L L' L. . 21 Cursino-Santos 'J R' R. . 22 El-Dorry H . . 23 Faria 'J B' B. . 24 Ferreira 'A J S' J. . 25 Ferreira 'R C C' C. . 26 Ferro 'M I T' I. . 27 Formighieri 'E F' F. . 28 Franco 'M C' C. . 29 Greggio 'C C' C. . 30 Gruber A . . 31 Katsuyama 'A M' M. . 32 Kishi 'L T' T. . 33 Leite 'R P' P. . 34 Lemos 'E G M' G. . 35 Lemos 'M V F' V. . 36 Locali 'E C' C. . 37 Machado 'M A' A. . 38 Madeira 'A M B N' M. . 39 Martinez-Rossi 'N M' M. . 40 Martins 'E C' C. . 41 Meidanis J . . 42 Menck 'C F M' F. . 43 Miyaki 'C Y' Y. . 44 Moon 'D H' H. . 45 Moreira 'L M' M. . 46 Novo 'M T M' T. . 47 Okura 'V K' K. . 48 Oliveira 'M C' C. . 49 Oliveira 'V R' R. . 50 Pereira 'H A' A. . 51 Rossi A . . 52 Sena 'J A D' A. . 53 Silva C . . 54 'de Souza' 'R F' F. . 55 Spinola 'L A F' A. . 56 Takita 'M A' A. . 57 Tamura 'R E' E. . 58 Teixeira 'E C' C. . 59 Tezza 'R I D' I. . 60 'Trindade dos Santos' M . . 61 Truffi D . . 62 Tsai 'S M' M. . 63 White 'F F' F. . 64 Setubal 'J C' C. . 65 Kitajima 'J P' P. . stop_ _Journal_abbreviation Nature _Journal_name_full Nature _Journal_volume 417 _Journal_issue 6887 _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 459 _Page_last 463 _Year 2002 _Details ; The genus Xanthomonas is a diverse and economically important group of bacterial phytopathogens, belonging to the gamma-subdivision of the Proteobacteria. Xanthomonas axonopodis pv. citri (Xac) causes citrus canker, which affects most commercial citrus cultivars, resulting in significant losses worldwide. Symptoms include canker lesions, leading to abscission of fruit and leaves and general tree decline. Xanthomonas campestris pv. campestris (Xcc) causes black rot, which affects crucifers such as Brassica and Arabidopsis. Symptoms include marginal leaf chlorosis and darkening of vascular tissue, accompanied by extensive wilting and necrosis. Xanthomonas campestris pv. campestris is grown commercially to produce the exopolysaccharide xanthan gum, which is used as a viscosifying and stabilizing agent in many industries. Here we report and compare the complete genome sequences of Xac and Xcc. Their distinct disease phenotypes and host ranges belie a high degree of similarity at the genomic level. More than 80% of genes are shared, and gene order is conserved along most of their respective chromosomes. We identified several groups of strain-specific genes, and on the basis of these groups we propose mechanisms that may explain the differing host specificities and pathogenic processes. ; save_ save_ref_2 _Saveframe_category citation _Citation_full ; Delaglio, F. et al. J. Biomol. NMR 6, 277-293 (1995). ; _Citation_title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8520220 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Delaglio F . . 2 Grzesiek S . . 3 Vuister 'G W' W. . 4 Zhu G . . 5 Pfeifer J . . 6 Bax A . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _Journal_issue 3 _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 277 _Page_last 293 _Year 1995 _Details ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; save_ ################################## # Molecular system description # ################################## save_system_ApaG _Saveframe_category molecular_system _Mol_system_name 'ApaG/CorD protein' _Abbreviation_common ApaG _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ApaG monomer' $ApaG stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'Conserved protein of unknown biological function' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ApaG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'ApaG protein' _Abbreviation_common ApaG _Molecular_mass 14229 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; MQDDPRYRVEVEVSPRFLAH QSTPDEGRYAFAYSIRIQNA GAVPARLVARHWQITDGNGR TEQVDGEGVVGEQPWLRPGE AFHYTSGVLLETEQGQMQGH YDMVADDGTEFIAPIAAFVL SVPRTLH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 ASP 4 ASP 5 PRO 6 ARG 7 TYR 8 ARG 9 VAL 10 GLU 11 VAL 12 GLU 13 VAL 14 SER 15 PRO 16 ARG 17 PHE 18 LEU 19 ALA 20 HIS 21 GLN 22 SER 23 THR 24 PRO 25 ASP 26 GLU 27 GLY 28 ARG 29 TYR 30 ALA 31 PHE 32 ALA 33 TYR 34 SER 35 ILE 36 ARG 37 ILE 38 GLN 39 ASN 40 ALA 41 GLY 42 ALA 43 VAL 44 PRO 45 ALA 46 ARG 47 LEU 48 VAL 49 ALA 50 ARG 51 HIS 52 TRP 53 GLN 54 ILE 55 THR 56 ASP 57 GLY 58 ASN 59 GLY 60 ARG 61 THR 62 GLU 63 GLN 64 VAL 65 ASP 66 GLY 67 GLU 68 GLY 69 VAL 70 VAL 71 GLY 72 GLU 73 GLN 74 PRO 75 TRP 76 LEU 77 ARG 78 PRO 79 GLY 80 GLU 81 ALA 82 PHE 83 HIS 84 TYR 85 THR 86 SER 87 GLY 88 VAL 89 LEU 90 LEU 91 GLU 92 THR 93 GLU 94 GLN 95 GLY 96 GLN 97 MET 98 GLN 99 GLY 100 HIS 101 TYR 102 ASP 103 MET 104 VAL 105 ALA 106 ASP 107 ASP 108 GLY 109 THR 110 GLU 111 PHE 112 ILE 113 ALA 114 PRO 115 ILE 116 ALA 117 ALA 118 PHE 119 VAL 120 LEU 121 SER 122 VAL 123 PRO 124 ARG 125 THR 126 LEU 127 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-16 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2F1E "Solution Structure Of Apag Protein" 100.00 127 100.00 100.00 3.92e-87 DBJ BAE70294 "ApaG protein [Xanthomonas oryzae pv. oryzae MAFF 311018]" 100.00 127 97.64 98.43 1.36e-84 EMBL CAJ22530 "conserved hypothetical protein [Xanthomonas campestris pv. vesicatoria str. 85-10]" 100.00 127 99.21 100.00 5.44e-87 EMBL CCF67043 "protein ApaG [Xanthomonas axonopodis pv. punicae str. LMG 859]" 100.00 127 100.00 100.00 3.92e-87 EMBL CCG37804 "ApaG protein [Xanthomonas citri pv. mangiferaeindicae LMG 941]" 100.00 127 100.00 100.00 3.92e-87 EMBL CDF60499 "probable protein ApaG, associated with Co2+ and Mg2+ efflux [Xanthomonas fuscans subsp. fuscans]" 100.00 127 99.21 100.00 5.44e-87 EMBL CDN18027 "protein ApaG [Xanthomonas campestris pv. viticola]" 100.00 127 100.00 100.00 3.92e-87 GB AAM35750 "ApaG protein [Xanthomonas axonopodis pv. citri str. 306]" 100.00 127 100.00 100.00 3.92e-87 GB AAW77003 "ApaG protein [Xanthomonas oryzae pv. oryzae KACC 10331]" 100.00 127 97.64 98.43 1.36e-84 GB ACD57769 "ApaG protein [Xanthomonas oryzae pv. oryzae PXO99A]" 100.00 127 97.64 98.43 1.36e-84 GB AEO41147 "Uncharacterized protein affecting Mg2+/Co2+ transport ApaG [Xanthomonas axonopodis pv. citrumelo F1]" 100.00 127 99.21 100.00 5.44e-87 GB AGH76402 "CO2+/MG2+ efflux protein ApaG [Xanthomonas axonopodis Xac29-1]" 100.00 127 100.00 100.00 3.92e-87 REF NP_641214 "ApaG protein [Xanthomonas axonopodis pv. citri str. 306]" 100.00 127 100.00 100.00 3.92e-87 REF WP_003487449 "MULTISPECIES: magnesium transporter ApaG [Xanthomonas]" 100.00 127 100.00 100.00 3.92e-87 REF WP_007965232 "MULTISPECIES: magnesium transporter ApaG [Xanthomonas]" 100.00 127 99.21 100.00 5.44e-87 REF WP_010367470 "MULTISPECIES: magnesium transporter ApaG [Xanthomonas]" 100.00 127 97.64 99.21 1.03e-85 REF WP_011260169 "magnesium transporter ApaG [Xanthomonas oryzae]" 100.00 127 97.64 98.43 1.36e-84 SP B2SPT2 "RecName: Full=Protein ApaG [Xanthomonas oryzae pv. oryzae PXO99A]" 100.00 127 97.64 98.43 1.36e-84 SP Q2NZI3 "RecName: Full=Protein ApaG [Xanthomonas oryzae pv. oryzae MAFF 311018]" 100.00 127 97.64 98.43 1.36e-84 SP Q3BX83 "RecName: Full=Protein ApaG [Xanthomonas campestris pv. vesicatoria str. 85-10]" 100.00 127 99.21 100.00 5.44e-87 SP Q5GWB8 "RecName: Full=Protein ApaG [Xanthomonas oryzae pv. oryzae KACC 10331]" 100.00 127 97.64 98.43 1.36e-84 SP Q8PP26 "RecName: Full=Protein ApaG [Xanthomonas axonopodis pv. citri str. 306]" 100.00 127 100.00 100.00 3.92e-87 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Variant _Fraction _Gene_mnemonic $ApaG 'Xanthomonas axonopodis pv. citri' 53413 Eubacteria . Xanthomonas axonopodis citri cytoplasm apaG stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $ApaG 'recombinant technology' . . . . . 'high protein yield, solubility and stability' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ApaG 0.5 mM '[U-100% 13C; U-100% 15N]' NaCl 50 mM . NaH2PO4 40 mM . stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version 5.0 _Details 'Delaglio et al., 1995' save_ save_nmrView _Saveframe_category software _Name nmrView _Version 5.0 _Details 'Delaglio et al., 1995' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_HACACO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HACACO _Sample_label . save_ save_NOESY-CHSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-CHSQC _Sample_label . save_ save_CHSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name CHSQC _Sample_label . save_ save_NHSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name NHSQC _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HACACO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-CHSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name CHSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name NHSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.2 na temperature 303 1 K 'ionic strength' 0.06 . M stop_ save_ save_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.2 na temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_ApaG _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HNCA HN(CO)CA HNCO HN(CA)CO HNCACB CBCACONH HCCH-TOCSY HCCH-COSY HACACO NOESY-CHSQC CHSQC NHSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'ApaG monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET CA C 54.3 0.2 1 2 . 1 MET HA H 4.14 0.02 1 3 . 1 MET CB C 32.3 0.2 1 4 . 1 MET HB3 H 2.22 0.02 1 5 . 1 MET HB2 H 2.22 0.02 1 6 . 1 MET CG C 30.2 0.2 1 7 . 1 MET HG3 H 2.68 0.02 1 8 . 1 MET HG2 H 2.68 0.02 1 9 . 1 MET CE C 16.1 0.2 1 10 . 1 MET HE H 2.17 0.02 1 11 . 1 MET C C 173.7 0.2 1 12 . 2 GLN CA C 55.1 0.2 1 13 . 2 GLN HA H 4.46 0.02 1 14 . 2 GLN CB C 28.6 0.2 1 15 . 2 GLN HB3 H 2.18 0.02 2 16 . 2 GLN HB2 H 2.11 0.02 2 17 . 2 GLN CG C 32.9 0.2 1 18 . 2 GLN HG3 H 2.43 0.02 1 19 . 2 GLN HG2 H 2.43 0.02 1 20 . 2 GLN C C 175.4 0.2 1 21 . 3 ASP N N 122.7 0.1 1 22 . 3 ASP H H 8.54 0.02 1 23 . 3 ASP CA C 53.5 0.2 1 24 . 3 ASP HA H 4.61 0.02 1 25 . 3 ASP CB C 40.1 0.2 1 26 . 3 ASP HB3 H 2.68 0.02 2 27 . 3 ASP HB2 H 2.73 0.02 2 28 . 3 ASP C C 175.5 0.2 1 29 . 4 ASP N N 123.8 0.1 1 30 . 4 ASP H H 8.35 0.02 1 31 . 4 ASP CA C 50.6 0.2 1 32 . 4 ASP HA H 4.94 0.02 1 33 . 4 ASP CB C 42.0 0.2 1 34 . 4 ASP HB3 H 3.09 0.02 2 35 . 4 ASP HB2 H 2.62 0.02 2 36 . 4 ASP C C 175.8 0.2 1 37 . 5 PRO CA C 62.7 0.2 1 38 . 5 PRO HA H 4.30 0.02 1 39 . 5 PRO CB C 31.3 0.2 1 40 . 5 PRO HB3 H 1.96 0.02 2 41 . 5 PRO HB2 H 2.31 0.02 2 42 . 5 PRO CG C 25.9 0.2 1 43 . 5 PRO HG3 H 2.05 0.02 2 44 . 5 PRO HG2 H 1.93 0.02 2 45 . 5 PRO CD C 50.1 0.2 1 46 . 5 PRO HD3 H 3.89 0.02 2 47 . 5 PRO HD2 H 3.98 0.02 2 48 . 5 PRO C C 177.5 0.2 1 49 . 6 ARG N N 118.8 0.1 1 50 . 6 ARG H H 8.40 0.02 1 51 . 6 ARG CA C 58.0 0.2 1 52 . 6 ARG HA H 3.69 0.02 1 53 . 6 ARG CB C 29.3 0.2 1 54 . 6 ARG HB3 H 0.87 0.02 2 55 . 6 ARG HB2 H 0.96 0.02 2 56 . 6 ARG CG C 26.2 0.2 1 57 . 6 ARG HG3 H 1.22 0.02 2 58 . 6 ARG HG2 H 1.47 0.02 2 59 . 6 ARG CD C 42.5 0.2 1 60 . 6 ARG HD3 H 2.93 0.02 2 61 . 6 ARG HD2 H 3.18 0.02 2 62 . 6 ARG C C 176.2 0.2 1 63 . 7 TYR N N 118.9 0.1 1 64 . 7 TYR H H 7.05 0.02 1 65 . 7 TYR CA C 53.5 0.2 1 66 . 7 TYR HA H 4.28 0.02 1 67 . 7 TYR CB C 35.1 0.2 1 68 . 7 TYR HB3 H 2.22 0.02 2 69 . 7 TYR HB2 H 0.68 0.02 2 70 . 7 TYR CD1 C 132.9 0.2 1 71 . 7 TYR HD1 H 6.62 0.02 1 72 . 7 TYR CE1 C 117.4 0.2 1 73 . 7 TYR HE1 H 7.11 0.02 1 74 . 7 TYR CE2 C 117.4 0.2 1 75 . 7 TYR HE2 H 7.11 0.02 1 76 . 7 TYR CD2 C 132.9 0.2 1 77 . 7 TYR HD2 H 6.62 0.02 1 78 . 7 TYR C C 174.0 0.2 1 79 . 8 ARG N N 124.7 0.1 1 80 . 8 ARG H H 8.81 0.02 1 81 . 8 ARG CA C 55.8 0.2 1 82 . 8 ARG HA H 4.51 0.02 1 83 . 8 ARG CB C 29.7 0.2 1 84 . 8 ARG HB3 H 2.11 0.02 2 85 . 8 ARG HB2 H 1.88 0.02 2 86 . 8 ARG CG C 26.8 0.2 1 87 . 8 ARG HG3 H 1.51 0.02 2 88 . 8 ARG HG2 H 1.73 0.02 2 89 . 8 ARG CD C 42.5 0.2 1 90 . 8 ARG HD3 H 2.94 0.02 2 91 . 8 ARG HD2 H 3.29 0.02 2 92 . 8 ARG C C 173.6 0.2 1 93 . 9 VAL N N 128.7 0.1 1 94 . 9 VAL H H 9.06 0.02 1 95 . 9 VAL CA C 59.9 0.2 1 96 . 9 VAL HA H 4.98 0.02 1 97 . 9 VAL CB C 34.3 0.2 1 98 . 9 VAL HB H 2.01 0.02 1 99 . 9 VAL CG2 C 21.5 0.2 1 100 . 9 VAL HG2 H 1.10 0.02 2 101 . 9 VAL CG1 C 21.5 0.2 1 102 . 9 VAL HG1 H 0.85 0.02 2 103 . 9 VAL C C 174.9 0.2 1 104 . 10 GLU N N 127.2 0.1 1 105 . 10 GLU H H 8.89 0.02 1 106 . 10 GLU CA C 54.0 0.2 1 107 . 10 GLU HA H 4.81 0.02 1 108 . 10 GLU CB C 31.6 0.2 1 109 . 10 GLU HB3 H 1.95 0.02 1 110 . 10 GLU HB2 H 1.95 0.02 1 111 . 10 GLU CG C 35.1 0.2 1 112 . 10 GLU HG3 H 2.17 0.02 1 113 . 10 GLU HG2 H 2.17 0.02 1 114 . 10 GLU C C 176.1 0.2 1 115 . 11 VAL N N 123.9 0.1 1 116 . 11 VAL H H 8.80 0.02 1 117 . 11 VAL CA C 60.5 0.2 1 118 . 11 VAL HA H 5.16 0.02 1 119 . 11 VAL CB C 33.9 0.2 1 120 . 11 VAL HB H 2.17 0.02 1 121 . 11 VAL CG2 C 20.5 0.2 1 122 . 11 VAL HG2 H 1.04 0.02 2 123 . 11 VAL CG1 C 22.0 0.2 1 124 . 11 VAL HG1 H 1.09 0.02 2 125 . 11 VAL C C 175.6 0.2 1 126 . 12 GLU N N 129.6 0.1 1 127 . 12 GLU H H 9.12 0.02 1 128 . 12 GLU CA C 53.9 0.2 1 129 . 12 GLU HA H 4.82 0.02 1 130 . 12 GLU CB C 31.7 0.2 1 131 . 12 GLU HB3 H 2.04 0.02 1 132 . 12 GLU HB2 H 2.04 0.02 1 133 . 12 GLU CG C 31.1 0.2 1 134 . 12 GLU HG3 H 2.27 0.02 1 135 . 12 GLU HG2 H 2.27 0.02 1 136 . 12 GLU C C 176.0 0.2 1 137 . 13 VAL N N 125.3 0.1 1 138 . 13 VAL H H 8.80 0.02 1 139 . 13 VAL CA C 60.1 0.2 1 140 . 13 VAL HA H 4.73 0.02 1 141 . 13 VAL CB C 33.5 0.2 1 142 . 13 VAL HB H 1.42 0.02 1 143 . 13 VAL CG2 C 19.8 0.2 1 144 . 13 VAL HG2 H 0.63 0.02 2 145 . 13 VAL CG1 C 18.9 0.2 1 146 . 13 VAL HG1 H -0.10 0.02 2 147 . 13 VAL C C 175.7 0.2 1 148 . 14 SER N N 122.0 0.1 1 149 . 14 SER H H 8.83 0.02 1 150 . 14 SER CA C 53.4 0.2 1 151 . 14 SER HA H 5.17 0.02 1 152 . 14 SER CB C 63.2 0.2 1 153 . 14 SER HB3 H 3.93 0.02 2 154 . 14 SER HB2 H 3.80 0.02 2 155 . 14 SER C C 175.9 0.2 1 156 . 15 PRO CA C 60.8 0.2 1 157 . 15 PRO HA H 5.58 0.02 1 158 . 15 PRO CB C 33.2 0.2 1 159 . 15 PRO HB3 H 2.12 0.02 2 160 . 15 PRO HB2 H 2.34 0.02 2 161 . 15 PRO CG C 25.8 0.2 1 162 . 15 PRO HG3 H 2.43 0.02 2 163 . 15 PRO HG2 H 2.16 0.02 2 164 . 15 PRO CD C 50.2 0.2 1 165 . 15 PRO HD3 H 4.10 0.02 2 166 . 15 PRO HD2 H 3.46 0.02 2 167 . 15 PRO C C 176.9 0.2 1 168 . 16 ARG N N 119.1 0.1 1 169 . 16 ARG H H 9.49 0.02 1 170 . 16 ARG CA C 54.9 0.2 1 171 . 16 ARG HA H 4.98 0.02 1 172 . 16 ARG CB C 32.4 0.2 1 173 . 16 ARG HB3 H 1.96 0.02 2 174 . 16 ARG HB2 H 1.91 0.02 2 175 . 16 ARG CG C 25.6 0.2 1 176 . 16 ARG HG3 H 1.52 0.02 2 177 . 16 ARG HG2 H 1.70 0.02 2 178 . 16 ARG CD C 42.3 0.2 1 179 . 16 ARG HD3 H 3.20 0.02 1 180 . 16 ARG HD2 H 3.20 0.02 1 181 . 16 ARG C C 174.4 0.2 1 182 . 17 PHE N N 124.7 0.1 1 183 . 17 PHE H H 9.15 0.02 1 184 . 17 PHE CA C 56.0 0.2 1 185 . 17 PHE HA H 4.75 0.02 1 186 . 17 PHE CB C 39.1 0.2 1 187 . 17 PHE HB3 H 3.03 0.02 2 188 . 17 PHE CD1 C 131.8 0.2 1 189 . 17 PHE HD1 H 7.19 0.02 1 190 . 17 PHE CD2 C 131.8 0.2 1 191 . 17 PHE HD2 H 7.19 0.02 1 192 . 17 PHE C C 175.2 0.2 1 193 . 18 LEU N N 129.9 0.1 1 194 . 18 LEU H H 8.14 0.02 1 195 . 18 LEU CA C 50.8 0.2 1 196 . 18 LEU HA H 4.43 0.02 1 197 . 18 LEU CB C 39.5 0.2 1 198 . 18 LEU HB3 H 1.47 0.02 2 199 . 18 LEU HB2 H 0.75 0.02 2 200 . 18 LEU HG H 1.36 0.02 1 201 . 18 LEU CD1 C 21.6 0.2 1 202 . 18 LEU HD1 H 0.72 0.02 2 203 . 18 LEU CD2 C 24.9 0.2 1 204 . 18 LEU HD2 H 0.68 0.02 2 205 . 18 LEU C C 175.5 0.2 1 206 . 19 ALA CA C 54.67 0.2 1 207 . 19 ALA HA H 3.42 0.02 1 208 . 19 ALA CB C 17.6 0.2 1 209 . 19 ALA HB H 1.39 0.02 1 210 . 20 HIS HA H 4.47 0.02 1 211 . 20 HIS HB3 H 3.11 0.02 1 212 . 20 HIS HB2 H 3.11 0.02 1 213 . 20 HIS CD2 C 118.8 0.2 1 214 . 20 HIS HD2 H 6.96 0.02 3 215 . 21 GLN CA C 55.8 0.2 1 216 . 21 GLN HA H 2.97 0.02 1 217 . 21 GLN CB C 29.2 0.2 1 218 . 21 GLN HB3 H 1.79 0.02 2 219 . 21 GLN HB2 H 1.62 0.02 2 220 . 21 GLN CG C 35.4 0.2 1 221 . 21 GLN HG3 H 1.95 0.02 1 222 . 21 GLN HG2 H 1.95 0.02 1 223 . 21 GLN C C 174.3 0.2 1 224 . 22 SER CA C 58.1 0.2 1 225 . 22 SER HA H 4.50 0.02 1 226 . 22 SER CB C 63.6 0.2 1 227 . 22 SER HB3 H 3.86 0.02 2 228 . 22 SER HB2 H 4.05 0.02 2 229 . 22 SER C C 173.0 0.2 1 230 . 23 THR N N 116.4 0.1 1 231 . 23 THR H H 8.72 0.02 1 232 . 23 THR CA C 57.7 0.2 1 233 . 23 THR HA H 4.61 0.02 1 234 . 23 THR CB C 68.7 0.2 1 235 . 23 THR HB H 4.07 0.02 1 236 . 23 THR CG2 C 21.8 0.2 1 237 . 23 THR HG2 H 1.17 0.02 1 238 . 23 THR C C 173.8 0.2 1 239 . 24 PRO CA C 64.7 0.2 1 240 . 24 PRO HA H 3.44 0.02 1 241 . 24 PRO CB C 31.5 0.2 1 242 . 24 PRO HB3 H 2.46 0.02 2 243 . 24 PRO HB2 H 2.02 0.02 2 244 . 24 PRO CG C 26.7 0.2 1 245 . 24 PRO HG3 H 2.28 0.02 2 246 . 24 PRO HG2 H 1.79 0.02 2 247 . 24 PRO CD C 49.8 0.2 1 248 . 24 PRO HD3 H 3.86 0.02 2 249 . 24 PRO HD2 H 3.38 0.02 2 250 . 24 PRO C C 178.7 0.2 1 251 . 25 ASP N N 116.2 0.1 1 252 . 25 ASP H H 8.68 0.02 1 253 . 25 ASP CA C 55.1 0.2 1 254 . 25 ASP HA H 4.49 0.02 1 255 . 25 ASP CB C 39.2 0.2 1 256 . 25 ASP HB3 H 2.76 0.02 2 257 . 25 ASP HB2 H 2.65 0.02 2 258 . 25 ASP C C 177.2 0.2 1 259 . 26 GLU N N 117.3 0.1 1 260 . 26 GLU H H 7.52 0.02 1 261 . 26 GLU CA C 54.1 0.2 1 262 . 26 GLU HA H 4.54 0.02 1 263 . 26 GLU CB C 29.6 0.2 1 264 . 26 GLU HB3 H 2.38 0.02 2 265 . 26 GLU HB2 H 1.63 0.02 2 266 . 26 GLU CG C 35.5 0.2 1 267 . 26 GLU HG3 H 2.23 0.02 2 268 . 26 GLU HG2 H 2.22 0.02 2 269 . 26 GLU C C 176.6 0.2 1 270 . 27 GLY N N 109.3 0.1 1 271 . 27 GLY H H 7.95 0.02 1 272 . 27 GLY CA C 46.1 0.2 1 273 . 27 GLY HA3 H 4.05 0.02 2 274 . 27 GLY HA2 H 3.82 0.02 2 275 . 27 GLY C C 173.5 0.2 1 276 . 28 ARG N N 117.4 0.1 1 277 . 28 ARG H H 8.67 0.02 1 278 . 28 ARG CA C 59.6 0.2 1 279 . 28 ARG HA H 4.64 0.02 1 280 . 28 ARG CB C 31.8 0.2 1 281 . 28 ARG C C 170.8 0.2 1 282 . 29 TYR N N 125.1 0.1 1 283 . 29 TYR H H 9.01 0.02 1 284 . 29 TYR CA C 56.8 0.2 1 285 . 29 TYR HA H 4.46 0.02 1 286 . 29 TYR CB C 38.9 0.2 1 287 . 29 TYR HB3 H 3.06 0.02 2 288 . 29 TYR HB2 H 2.65 0.02 2 289 . 29 TYR CD1 C 133.3 0.2 1 290 . 29 TYR HD1 H 6.76 0.02 1 291 . 29 TYR CE1 C 117.5 0.2 1 292 . 29 TYR HE1 H 6.66 0.02 1 293 . 29 TYR CE2 C 117.5 0.2 1 294 . 29 TYR HE2 H 6.66 0.02 1 295 . 29 TYR CD2 C 133.3 0.2 1 296 . 29 TYR HD2 H 6.76 0.02 1 297 . 29 TYR C C 172.6 0.2 1 298 . 30 ALA N N 128.9 0.1 1 299 . 30 ALA H H 8.81 0.02 1 300 . 30 ALA CA C 50.1 0.2 1 301 . 30 ALA HA H 4.98 0.02 1 302 . 30 ALA CB C 20.2 0.2 1 303 . 30 ALA HB H 1.17 0.02 1 304 . 30 ALA C C 173.5 0.2 1 305 . 31 PHE N N 118.6 0.1 1 306 . 31 PHE H H 8.87 0.02 1 307 . 31 PHE CA C 55.5 0.2 1 308 . 31 PHE HA H 5.22 0.02 1 309 . 31 PHE CB C 42.6 0.2 1 310 . 31 PHE HB3 H 3.17 0.02 2 311 . 31 PHE HB2 H 2.87 0.02 2 312 . 31 PHE HD1 H 7.21 0.02 1 313 . 31 PHE HD2 H 7.21 0.02 1 314 . 31 PHE C C 175.7 0.2 1 315 . 32 ALA N N 124.0 0.1 1 316 . 32 ALA H H 9.41 0.02 1 317 . 32 ALA CA C 49.0 0.2 1 318 . 32 ALA HA H 5.34 0.02 1 319 . 32 ALA CB C 22.2 0.2 1 320 . 32 ALA HB H 1.35 0.02 1 321 . 32 ALA C C 175.0 0.2 1 322 . 33 TYR N N 114.8 0.1 1 323 . 33 TYR H H 8.18 0.02 1 324 . 33 TYR CA C 54.8 0.2 1 325 . 33 TYR HA H 5.16 0.02 1 326 . 33 TYR CB C 38.4 0.2 1 327 . 33 TYR HB3 H 2.66 0.02 2 328 . 33 TYR HB2 H 2.32 0.02 2 329 . 33 TYR CD1 C 133.1 0.2 1 330 . 33 TYR HD1 H 6.51 0.02 1 331 . 33 TYR CE1 C 116.5 0.2 1 332 . 33 TYR HE1 H 6.37 0.02 1 333 . 33 TYR CE2 C 116.5 0.2 1 334 . 33 TYR HE2 H 6.37 0.02 1 335 . 33 TYR CD2 C 133.1 0.2 1 336 . 33 TYR HD2 H 6.51 0.02 1 337 . 33 TYR C C 173.2 0.2 1 338 . 34 SER N N 118.7 0.1 1 339 . 34 SER H H 7.93 0.02 1 340 . 34 SER CA C 55.8 0.2 1 341 . 34 SER HA H 5.17 0.02 1 342 . 34 SER CB C 63.5 0.2 1 343 . 34 SER HB3 H 3.71 0.02 2 344 . 34 SER HB2 H 3.96 0.02 2 345 . 34 SER C C 173.4 0.2 1 346 . 35 ILE N N 128.4 0.1 1 347 . 35 ILE H H 9.18 0.02 1 348 . 35 ILE CA C 58.9 0.2 1 349 . 35 ILE HA H 4.98 0.02 1 350 . 35 ILE CB C 40.0 0.2 1 351 . 35 ILE HB H 1.28 0.02 1 352 . 35 ILE CG1 C 27.8 0.2 2 353 . 35 ILE HG13 H 1.45 0.02 1 354 . 35 ILE HG12 H 1.08 0.02 1 355 . 35 ILE CD1 C 12.7 0.2 1 356 . 35 ILE HD1 H 1.06 0.02 1 357 . 35 ILE CG2 C 17.6 0.2 1 358 . 35 ILE HG2 H 1.13 0.02 1 359 . 35 ILE C C 174.9 0.2 1 360 . 36 ARG N N 128.5 0.1 1 361 . 36 ARG H H 8.71 0.02 1 362 . 36 ARG CA C 53.9 0.2 1 363 . 36 ARG HA H 4.93 0.02 1 364 . 36 ARG CB C 32.5 0.2 1 365 . 36 ARG HB3 H 1.81 0.02 2 366 . 36 ARG HB2 H 1.58 0.02 2 367 . 36 ARG CG C 27.1 0.2 1 368 . 36 ARG HG3 H 1.17 0.02 2 369 . 36 ARG HG2 H 1.06 0.02 2 370 . 36 ARG CD C 42.6 0.2 1 371 . 36 ARG HD3 H 3.17 0.02 1 372 . 36 ARG HD2 H 3.17 0.02 1 373 . 36 ARG C C 175.3 0.2 1 374 . 37 ILE N N 129.1 0.1 1 375 . 37 ILE H H 9.31 0.02 1 376 . 37 ILE CA C 59.4 0.2 1 377 . 37 ILE HA H 4.93 0.02 1 378 . 37 ILE CB C 40.3 0.2 1 379 . 37 ILE HB H 1.81 0.02 1 380 . 37 ILE CG1 C 28.0 0.2 2 381 . 37 ILE HG13 H 1.83 0.02 1 382 . 37 ILE HG12 H 1.05 0.02 1 383 . 37 ILE CD1 C 14.8 0.2 1 384 . 37 ILE HD1 H 0.83 0.02 1 385 . 37 ILE CG2 C 18.0 0.2 1 386 . 37 ILE HG2 H 0.71 0.02 1 387 . 37 ILE C C 174.8 0.2 1 388 . 38 GLN N N 125.6 0.1 1 389 . 38 GLN H H 9.30 0.02 1 390 . 38 GLN CA C 52.9 0.2 1 391 . 38 GLN HA H 5.40 0.02 1 392 . 38 GLN CB C 29.95 0.2 1 393 . 38 GLN HB3 H 2.23 0.02 2 394 . 38 GLN HB2 H 2.15 0.02 2 395 . 38 GLN CG C 33.5 0.2 1 396 . 38 GLN HG3 H 2.43 0.02 1 397 . 38 GLN HG2 H 2.43 0.02 1 398 . 38 GLN C C 175.9 0.2 1 399 . 39 ASN N N 123.3 0.1 1 400 . 39 ASN H H 8.52 0.02 1 401 . 39 ASN CA C 52.3 0.2 1 402 . 39 ASN HA H 4.95 0.02 1 403 . 39 ASN CB C 36.2 0.2 1 404 . 39 ASN HB3 H 3.61 0.02 2 405 . 39 ASN HB2 H 2.34 0.02 2 406 . 39 ASN C C 174.2 0.2 1 407 . 40 ALA N N 134.6 0.1 1 408 . 40 ALA H H 8.65 0.02 1 409 . 40 ALA CA C 50.1 0.2 1 410 . 40 ALA HA H 4.87 0.02 1 411 . 40 ALA CB C 18.9 0.2 1 412 . 40 ALA HB H 1.32 0.02 1 413 . 40 ALA C C 176.9 0.2 1 414 . 41 GLY N N 111.5 0.1 1 415 . 41 GLY H H 8.51 0.02 1 416 . 41 GLY CA C 43.1 0.2 1 417 . 41 GLY HA3 H 4.52 0.02 2 418 . 41 GLY HA2 H 3.81 0.02 2 419 . 41 GLY C C 173.6 0.2 1 420 . 42 ALA N N 119.0 0.1 1 421 . 42 ALA H H 8.23 0.02 1 422 . 42 ALA CA C 50.9 0.2 1 423 . 42 ALA HA H 4.58 0.02 1 424 . 42 ALA CB C 20.6 0.2 1 425 . 42 ALA HB H 1.37 0.02 1 426 . 42 ALA C C 177.1 0.2 1 427 . 43 VAL N N 116.2 0.1 1 428 . 43 VAL H H 7.26 0.02 1 429 . 43 VAL CA C 57.1 0.2 1 430 . 43 VAL HA H 4.87 0.02 1 431 . 43 VAL CB C 34.2 0.2 1 432 . 43 VAL HB H 2.22 0.02 1 433 . 43 VAL CG2 C 19.7 0.2 1 434 . 43 VAL HG2 H 0.93 0.02 2 435 . 43 VAL CG1 C 20.7 0.2 1 436 . 43 VAL HG1 H 1.27 0.02 2 437 . 43 VAL C C 174.3 0.2 1 438 . 44 PRO CA C 62.2 0.2 1 439 . 44 PRO HA H 4.43 0.02 1 440 . 44 PRO CB C 31.6 0.2 1 441 . 44 PRO HB3 H 2.22 0.02 2 442 . 44 PRO HB2 H 1.68 0.02 2 443 . 44 PRO CG C 27.7 0.2 1 444 . 44 PRO HG3 H 1.83 0.02 2 445 . 44 PRO HG2 H 2.41 0.02 2 446 . 44 PRO CD C 51.2 0.2 1 447 . 44 PRO HD3 H 4.12 0.02 2 448 . 44 PRO HD2 H 3.77 0.02 2 449 . 44 PRO C C 174.4 0.2 1 450 . 45 ALA N N 121.1 0.1 1 451 . 45 ALA H H 8.02 0.02 1 452 . 45 ALA CA C 50.4 0.2 1 453 . 45 ALA HA H 5.16 0.02 1 454 . 45 ALA CB C 22.3 0.2 1 455 . 45 ALA HB H 1.35 0.02 1 456 . 45 ALA C C 173.5 0.2 1 457 . 46 ARG N N 122.7 0.1 1 458 . 46 ARG H H 8.80 0.02 1 459 . 46 ARG CA C 52.2 0.2 1 460 . 46 ARG HA H 5.28 0.02 1 461 . 46 ARG CB C 32.8 0.2 1 462 . 46 ARG HB3 H 1.49 0.02 1 463 . 46 ARG HB2 H 1.49 0.02 1 464 . 46 ARG CG C 26.6 0.2 1 465 . 46 ARG HG3 H 1.04 0.02 2 466 . 46 ARG HG2 H 1.12 0.02 2 467 . 46 ARG CD C 42.4 0.2 1 468 . 46 ARG HD3 H 2.82 0.02 2 469 . 46 ARG HD2 H 3.04 0.02 2 470 . 46 ARG C C 174.6 0.2 1 471 . 47 LEU N N 131.9 0.1 1 472 . 47 LEU H H 8.19 0.02 1 473 . 47 LEU CA C 54.4 0.2 1 474 . 47 LEU HA H 4.76 0.02 1 475 . 47 LEU CB C 42.4 0.2 1 476 . 47 LEU HB3 H 0.97 0.02 2 477 . 47 LEU HB2 H 1.44 0.02 2 478 . 47 LEU CD1 C 26.5 0.2 1 479 . 47 LEU HD1 H -0.05 0.02 2 480 . 47 LEU CD2 C 22.7 0.2 1 481 . 47 LEU HD2 H 0.41 0.02 2 482 . 47 LEU C C 175.6 0.2 1 483 . 48 VAL N N 118.7 0.1 1 484 . 48 VAL H H 8.61 0.02 1 485 . 48 VAL CA C 61.4 0.2 1 486 . 48 VAL HA H 4.40 0.02 1 487 . 48 VAL CB C 32.3 0.2 1 488 . 48 VAL HB H 2.10 0.02 1 489 . 48 VAL CG2 C 20.6 0.2 1 490 . 48 VAL HG2 H 0.82 0.02 1 491 . 48 VAL CG1 C 19.2 0.2 1 492 . 48 VAL HG1 H 0.82 0.02 1 493 . 48 VAL C C 176.4 0.2 1 494 . 49 ALA N N 122.8 0.1 1 495 . 49 ALA H H 7.72 0.02 1 496 . 49 ALA CA C 51.1 0.2 1 497 . 49 ALA HA H 5.04 0.02 1 498 . 49 ALA CB C 21.5 0.2 1 499 . 49 ALA HB H 1.59 0.02 1 500 . 49 ALA C C 174.4 0.2 1 501 . 50 ARG N N 118.5 0.1 1 502 . 50 ARG H H 8.91 0.02 1 503 . 50 ARG CA C 52.3 0.2 1 504 . 50 ARG HA H 4.93 0.02 1 505 . 50 ARG CB C 32.8 0.2 1 506 . 50 ARG HB3 H 2.32 0.02 2 507 . 50 ARG HB2 H 1.96 0.02 2 508 . 50 ARG HG3 H 1.13 0.02 2 509 . 50 ARG HG2 H 1.11 0.02 2 510 . 50 ARG HD3 H 3.08 0.02 2 511 . 50 ARG C C 172.3 0.2 1 512 . 51 HIS N N 119.2 0.1 1 513 . 51 HIS H H 7.27 0.02 1 514 . 51 HIS CA C 52.9 0.2 1 515 . 51 HIS HA H 5.32 0.02 1 516 . 51 HIS CB C 28.9 0.2 1 517 . 51 HIS HB3 H 2.74 0.02 2 518 . 51 HIS HB2 H 2.07 0.02 2 519 . 51 HIS CD2 C 120.0 0.2 1 520 . 51 HIS HD2 H 6.12 0.02 3 521 . 51 HIS C C 173.2 0.2 1 522 . 52 TRP N N 121.7 0.1 1 523 . 52 TRP H H 9.49 0.02 1 524 . 52 TRP CA C 54.5 0.2 1 525 . 52 TRP HA H 5.54 0.02 1 526 . 52 TRP CB C 33.9 0.2 1 527 . 52 TRP HB3 H 3.06 0.02 1 528 . 52 TRP HB2 H 3.06 0.02 1 529 . 52 TRP CD1 C 125.3 0.2 3 530 . 52 TRP HD1 H 6.84 0.02 1 531 . 52 TRP CZ2 C 114.1 0.2 3 532 . 52 TRP HZ2 H 7.38 0.02 3 533 . 52 TRP CH2 C 124.0 0.2 1 534 . 52 TRP HH2 H 6.88 0.02 1 535 . 52 TRP CZ3 C 120.4 0.2 3 536 . 52 TRP HZ3 H 6.69 0.02 3 537 . 52 TRP CE3 C 120.1 0.2 3 538 . 52 TRP HE3 H 7.35 0.02 3 539 . 52 TRP C C 173.7 0.2 1 540 . 53 GLN N N 122.0 0.1 1 541 . 53 GLN H H 9.58 0.02 1 542 . 53 GLN CA C 54.8 0.2 1 543 . 53 GLN HA H 5.15 0.02 1 544 . 53 GLN CB C 30.0 0.2 1 545 . 53 GLN HB3 H 2.05 0.02 2 546 . 53 GLN HG2 H 2.29 0.02 2 547 . 53 GLN C C 175.7 0.2 1 548 . 54 ILE N N 129.5 0.1 1 549 . 54 ILE H H 9.28 0.02 1 550 . 54 ILE CA C 60.1 0.2 1 551 . 54 ILE HA H 4.64 0.02 1 552 . 54 ILE CB C 39.9 0.2 1 553 . 54 ILE HB H 1.86 0.02 1 554 . 54 ILE CG1 C 27.1 0.2 2 555 . 54 ILE HG13 H 1.51 0.02 1 556 . 54 ILE HG12 H 1.00 0.02 1 557 . 54 ILE CD1 C 14.1 0.2 1 558 . 54 ILE HD1 H 0.85 0.02 1 559 . 54 ILE CG2 C 17.0 0.2 1 560 . 54 ILE HG2 H 0.77 0.02 1 561 . 54 ILE C C 175.8 0.2 1 562 . 55 THR N N 126.7 0.1 1 563 . 55 THR H H 9.25 0.02 1 564 . 55 THR CA C 60.4 0.2 1 565 . 55 THR HA H 5.28 0.02 1 566 . 55 THR CB C 69.5 0.2 1 567 . 55 THR HB H 3.80 0.02 1 568 . 55 THR CG2 C 20.0 0.2 1 569 . 55 THR HG2 H 1.23 0.02 1 570 . 55 THR C C 174.0 0.2 1 571 . 56 ASP N N 127.5 0.1 1 572 . 56 ASP H H 8.72 0.02 1 573 . 56 ASP CA C 51.3 0.2 1 574 . 56 ASP HA H 4.82 0.02 1 575 . 56 ASP CB C 40.9 0.2 1 576 . 56 ASP HB3 H 2.96 0.02 2 577 . 56 ASP HB2 H 3.59 0.02 2 578 . 56 ASP C C 179.1 0.2 1 579 . 57 GLY N N 108.2 0.1 1 580 . 57 GLY H H 8.95 0.02 1 581 . 57 GLY CA C 45.2 0.2 1 582 . 57 GLY HA3 H 3.92 0.02 1 583 . 57 GLY HA2 H 3.92 0.02 1 584 . 57 GLY C C 175.5 0.2 1 585 . 58 ASN N N 118.6 0.1 1 586 . 58 ASN H H 8.57 0.02 1 587 . 58 ASN CA C 51.6 0.2 1 588 . 58 ASN HA H 4.99 0.02 1 589 . 58 ASN CB C 38.1 0.2 1 590 . 58 ASN HB3 H 2.99 0.02 1 591 . 58 ASN HB2 H 2.99 0.02 1 592 . 58 ASN C C 176.3 0.2 1 593 . 59 GLY N N 109.7 0.1 1 594 . 59 GLY H H 8.20 0.02 1 595 . 59 GLY CA C 44.3 0.2 1 596 . 59 GLY HA3 H 4.23 0.02 2 597 . 59 GLY HA2 H 3.53 0.02 2 598 . 59 GLY C C 174.6 0.2 1 599 . 60 ARG N N 124.3 0.1 1 600 . 60 ARG H H 8.17 0.02 1 601 . 60 ARG CA C 55.5 0.2 1 602 . 60 ARG HA H 4.43 0.02 1 603 . 60 ARG CB C 31.4 0.2 1 604 . 60 ARG HB3 H 1.45 0.02 2 605 . 60 ARG HB2 H 1.71 0.02 2 606 . 60 ARG CG C 26.5 0.2 1 607 . 60 ARG HG3 H 1.23 0.02 2 608 . 60 ARG HG2 H 1.38 0.02 2 609 . 60 ARG CD C 42.8 0.2 1 610 . 60 ARG HD3 H 2.85 0.02 2 611 . 60 ARG HD2 H 3.11 0.02 2 612 . 60 ARG C C 176.7 0.2 1 613 . 61 THR N N 123.0 0.1 1 614 . 61 THR H H 8.70 0.02 1 615 . 61 THR CA C 60.2 0.2 1 616 . 61 THR HA H 5.57 0.02 1 617 . 61 THR CB C 69.9 0.2 1 618 . 61 THR HB H 3.94 0.02 1 619 . 61 THR CG2 C 20.7 0.2 1 620 . 61 THR HG2 H 1.14 0.02 1 621 . 61 THR C C 174.3 0.2 1 622 . 62 GLU N N 127.8 0.1 1 623 . 62 GLU H H 9.21 0.02 1 624 . 62 GLU CA C 53.9 0.2 1 625 . 62 GLU HA H 4.73 0.02 1 626 . 62 GLU CB C 32.3 0.2 1 627 . 62 GLU HB3 H 2.10 0.02 1 628 . 62 GLU HB2 H 2.10 0.02 1 629 . 62 GLU CG C 35.2 0.2 1 630 . 62 GLU HG3 H 2.23 0.02 1 631 . 62 GLU HG2 H 2.23 0.02 1 632 . 62 GLU C C 174.8 0.2 1 633 . 63 GLN CA C 53.6 0.2 1 634 . 63 GLN HA H 5.41 0.02 1 635 . 63 GLN CB C 31.8 0.2 1 636 . 63 GLN HB3 H 2.10 0.02 1 637 . 63 GLN HB2 H 2.10 0.02 1 638 . 63 GLN CG C 32.1 0.2 1 639 . 63 GLN HG3 H 2.08 0.02 1 640 . 63 GLN HG2 H 2.08 0.02 1 641 . 63 GLN C C 176.2 0.2 1 642 . 64 VAL N N 125.9 0.1 1 643 . 64 VAL H H 8.95 0.02 1 644 . 64 VAL CA C 60.7 0.2 1 645 . 64 VAL HA H 4.51 0.02 1 646 . 64 VAL CB C 34.7 0.2 1 647 . 64 VAL HB H 2.10 0.02 1 648 . 64 VAL CG2 C 20.0 0.2 1 649 . 64 VAL HG2 H 0.98 0.02 2 650 . 64 VAL CG1 C 20.1 0.2 1 651 . 64 VAL HG1 H 0.96 0.02 2 652 . 64 VAL C C 174.2 0.2 1 653 . 65 ASP N N 126.5 0.1 1 654 . 65 ASP H H 8.62 0.02 1 655 . 65 ASP CA C 51.7 0.2 1 656 . 65 ASP HA H 5.71 0.02 1 657 . 65 ASP CB C 44.4 0.2 1 658 . 65 ASP HB3 H 2.79 0.02 2 659 . 65 ASP HB2 H 2.60 0.02 2 660 . 65 ASP C C 175.7 0.2 1 661 . 66 GLY N N 107.4 0.1 1 662 . 66 GLY H H 8.23 0.02 1 663 . 66 GLY CA C 44.4 0.2 1 664 . 66 GLY HA3 H 4.40 0.02 2 665 . 66 GLY HA2 H 3.84 0.02 2 666 . 66 GLY C C 172.0 0.2 1 667 . 67 GLU N N 121.6 0.1 1 668 . 67 GLU H H 8.59 0.02 1 669 . 67 GLU CA C 55.7 0.2 1 670 . 67 GLU HA H 4.46 0.02 1 671 . 67 GLU CB C 29.3 0.2 1 672 . 67 GLU HB3 H 1.99 0.02 1 673 . 67 GLU HB2 H 1.99 0.02 1 674 . 67 GLU CG C 35.4 0.2 1 675 . 67 GLU HG3 H 2.19 0.02 1 676 . 67 GLU HG2 H 2.19 0.02 1 677 . 67 GLU C C 177.1 0.2 1 678 . 68 GLY N N 111.8 0.1 1 679 . 68 GLY H H 8.14 0.02 1 680 . 68 GLY CA C 44.3 0.2 1 681 . 68 GLY HA3 H 3.30 0.02 2 682 . 68 GLY HA2 H 3.97 0.02 2 683 . 68 GLY C C 171.7 0.2 1 684 . 69 VAL N N 112.9 0.1 1 685 . 69 VAL H H 8.68 0.02 1 686 . 69 VAL CA C 59.1 0.2 1 687 . 69 VAL HA H 4.29 0.02 1 688 . 69 VAL CB C 34.0 0.2 1 689 . 69 VAL HB H 1.04 0.02 1 690 . 69 VAL CG2 C 24.6 0.2 1 691 . 69 VAL HG2 H 0.73 0.02 2 692 . 69 VAL CG1 C 18.5 0.2 1 693 . 69 VAL HG1 H 0.36 0.02 2 694 . 69 VAL C C 171.5 0.2 1 695 . 70 VAL CA C 61.3 0.2 1 696 . 70 VAL HA H 4.17 0.02 1 697 . 70 VAL CB C 32.0 0.2 1 698 . 70 VAL HB H 2.09 0.02 1 699 . 70 VAL CG2 C 20.5 0.2 1 700 . 70 VAL HG2 H 0.96 0.02 1 701 . 70 VAL CG1 C 19.1 0.2 1 702 . 70 VAL HG1 H 0.96 0.02 1 703 . 70 VAL C C 176.0 0.2 1 704 . 71 GLY N N 104.7 0.1 1 705 . 71 GLY H H 8.27 0.02 1 706 . 71 GLY CA C 44.7 0.2 1 707 . 71 GLY HA3 H 4.20 0.02 2 708 . 71 GLY HA2 H 3.68 0.02 2 709 . 71 GLY C C 174.8 0.2 1 710 . 72 GLU N N 121.9 0.1 1 711 . 72 GLU H H 8.64 0.02 1 712 . 72 GLU CA C 53.8 0.2 1 713 . 72 GLU HA H 4.69 0.02 1 714 . 72 GLU CB C 32.4 0.2 1 715 . 72 GLU HB3 H 2.08 0.02 1 716 . 72 GLU HB2 H 2.08 0.02 1 717 . 72 GLU CG C 35.2 0.2 1 718 . 72 GLU HG3 H 2.23 0.02 2 719 . 72 GLU HG2 H 2.33 0.02 2 720 . 72 GLU C C 174.8 0.2 1 721 . 73 GLN N N 119.6 0.1 1 722 . 73 GLN H H 8.43 0.02 1 723 . 73 GLN CA C 52.0 0.2 1 724 . 73 GLN HA H 4.99 0.02 1 725 . 73 GLN CB C 29.0 0.2 1 726 . 73 GLN HB3 H 1.85 0.02 2 727 . 73 GLN HB2 H 1.93 0.02 2 728 . 73 GLN CG C 33.3 0.2 1 729 . 73 GLN HG3 H 2.09 0.02 1 730 . 73 GLN HG2 H 2.09 0.02 1 731 . 73 GLN C C 175.3 0.2 1 732 . 74 PRO CA C 62.3 0.2 1 733 . 74 PRO HA H 4.21 0.02 1 734 . 74 PRO CB C 31.6 0.2 1 735 . 74 PRO HB3 H 1.33 0.02 2 736 . 74 PRO HB2 H 1.65 0.02 2 737 . 74 PRO CG C 24.9 0.2 1 738 . 74 PRO HG3 H 0.34 0.02 2 739 . 74 PRO HG2 H 1.09 0.02 2 740 . 74 PRO CD C 49.5 0.2 1 741 . 74 PRO HD3 H 2.87 0.02 2 742 . 74 PRO HD2 H 3.51 0.02 2 743 . 74 PRO C C 175.3 0.2 1 744 . 75 TRP N N 123.8 0.1 1 745 . 75 TRP H H 8.40 0.02 1 746 . 75 TRP CA C 56.2 0.2 1 747 . 75 TRP HA H 4.81 0.02 1 748 . 75 TRP CB C 29.4 0.2 1 749 . 75 TRP HB3 H 2.92 0.02 2 750 . 75 TRP HB2 H 3.33 0.02 2 751 . 75 TRP CD1 C 126.0 0.2 3 752 . 75 TRP HD1 H 7.05 0.02 1 753 . 75 TRP NE1 N 134.4 0.1 1 754 . 75 TRP HE1 H 11.4 0.02 3 755 . 75 TRP CZ2 C 114.8 0.2 3 756 . 75 TRP HZ2 H 7.55 0.02 3 757 . 75 TRP CH2 C 123.7 0.2 1 758 . 75 TRP HH2 H 7.07 0.02 1 759 . 75 TRP CZ3 C 121.1 0.2 3 760 . 75 TRP HZ3 H 6.97 0.02 3 761 . 75 TRP CE3 C 120.3 0.2 3 762 . 75 TRP HE3 H 7.47 0.02 3 763 . 75 TRP C C 175.8 0.2 1 764 . 76 LEU N N 126.2 0.1 1 765 . 76 LEU H H 8.72 0.02 1 766 . 76 LEU CA C 51.9 0.2 1 767 . 76 LEU HA H 4.75 0.02 1 768 . 76 LEU CB C 44.7 0.2 1 769 . 76 LEU HB3 H 1.40 0.02 2 770 . 76 LEU HB2 H 1.63 0.02 2 771 . 76 LEU HG H 1.42 0.02 1 772 . 76 LEU CD1 C 23.7 0.2 1 773 . 76 LEU HD1 H 0.84 0.02 2 774 . 76 LEU CD2 C 24.6 0.2 1 775 . 76 LEU HD2 H 0.72 0.02 2 776 . 76 LEU C C 177.5 0.2 1 777 . 77 ARG N N 127.9 0.1 1 778 . 77 ARG H H 9.30 0.02 1 779 . 77 ARG CA C 53.8 0.2 1 780 . 77 ARG HA H 4.71 0.02 1 781 . 77 ARG CB C 31.4 0.2 1 782 . 77 ARG HB3 H 1.62 0.02 1 783 . 77 ARG HB2 H 1.62 0.02 1 784 . 77 ARG CG C 26.6 0.2 1 785 . 77 ARG HG3 H 1.54 0.02 2 786 . 77 ARG HG2 H 1.47 0.02 2 787 . 77 ARG CD C 42.5 0.2 1 788 . 77 ARG HD3 H 3.18 0.02 1 789 . 77 ARG HD2 H 3.18 0.02 1 790 . 77 ARG C C 173.9 0.2 1 791 . 78 PRO CA C 64.4 0.2 1 792 . 78 PRO HA H 3.75 0.02 1 793 . 78 PRO CB C 30.4 0.2 1 794 . 78 PRO HB3 H 2.46 0.02 2 795 . 78 PRO HB2 H 1.80 0.02 2 796 . 78 PRO CG C 27.1 0.2 1 797 . 78 PRO HG3 H 1.98 0.02 2 798 . 78 PRO HG2 H 1.29 0.02 2 799 . 78 PRO CD C 49.2 0.2 1 800 . 78 PRO HD3 H 3.03 0.02 2 801 . 78 PRO HD2 H 3.6 0.02 2 802 . 78 PRO C C 177.2 0.2 1 803 . 79 GLY N N 115.2 0.1 1 804 . 79 GLY H H 9.08 0.02 1 805 . 79 GLY CA C 44.6 0.2 1 806 . 79 GLY HA3 H 4.34 0.02 2 807 . 79 GLY HA2 H 3.76 0.02 2 808 . 79 GLY C C 174.8 0.2 1 809 . 80 GLU N N 122.0 0.1 1 810 . 80 GLU H H 8.36 0.02 1 811 . 80 GLU CA C 55.4 0.2 1 812 . 80 GLU HA H 4.52 0.02 1 813 . 80 GLU CB C 31.0 0.2 1 814 . 80 GLU HB3 H 2.20 0.02 2 815 . 80 GLU HB2 H 2.28 0.02 2 816 . 80 GLU CG C 36.8 0.2 1 817 . 80 GLU HG3 H 2.32 0.02 1 818 . 80 GLU HG2 H 2.32 0.02 1 819 . 80 GLU C C 174.7 0.2 1 820 . 81 ALA N N 122.8 0.1 1 821 . 81 ALA H H 8.46 0.02 1 822 . 81 ALA CA C 49.0 0.2 1 823 . 81 ALA HA H 5.88 0.02 1 824 . 81 ALA CB C 22.6 0.2 1 825 . 81 ALA HB H 1.30 0.02 1 826 . 81 ALA C C 174.8 0.2 1 827 . 82 PHE N N 123.0 0.1 1 828 . 82 PHE H H 9.28 0.02 1 829 . 82 PHE CA C 55.9 0.2 1 830 . 82 PHE HA H 4.88 0.02 1 831 . 82 PHE CB C 43.0 0.2 1 832 . 82 PHE HB3 H 2.69 0.02 2 833 . 82 PHE HB2 H 3.11 0.02 2 834 . 82 PHE CD1 C 131.0 0.2 1 835 . 82 PHE HD1 H 7.18 0.02 1 836 . 82 PHE CD2 C 131.0 0.2 1 837 . 82 PHE HD2 H 7.18 0.02 1 838 . 82 PHE C C 173.0 0.2 1 839 . 83 HIS N N 126.6 0.1 1 840 . 83 HIS H H 7.75 0.02 1 841 . 83 HIS CA C 53.2 0.2 1 842 . 83 HIS HA H 5.87 0.02 1 843 . 83 HIS CB C 32.0 0.2 1 844 . 83 HIS HB3 H 3.04 0.02 2 845 . 83 HIS HB2 H 2.85 0.02 2 846 . 83 HIS CD2 C 121.3 0.2 1 847 . 83 HIS HD2 H 6.86 0.02 3 848 . 83 HIS C C 174.3 0.2 1 849 . 84 TYR N N 118.6 0.1 1 850 . 84 TYR H H 8.69 0.02 1 851 . 84 TYR CA C 55.9 0.2 1 852 . 84 TYR HA H 4.81 0.02 1 853 . 84 TYR CB C 39.7 0.2 1 854 . 84 TYR HB3 H 3.14 0.02 1 855 . 84 TYR HB2 H 3.14 0.02 1 856 . 84 TYR HD1 H 6.99 0.02 1 857 . 84 TYR HD2 H 6.99 0.02 1 858 . 84 TYR C C 172.2 0.2 1 859 . 85 THR N N 116.3 0.1 1 860 . 85 THR H H 8.46 0.02 1 861 . 85 THR CA C 59.6 0.2 1 862 . 85 THR HA H 5.23 0.02 1 863 . 85 THR CB C 71.0 0.2 1 864 . 85 THR HB H 3.89 0.02 1 865 . 85 THR CG2 C 20.0 0.2 1 866 . 85 THR HG2 H 1.11 0.02 1 867 . 85 THR C C 172.7 0.2 1 868 . 86 SER N N 119.8 0.1 1 869 . 86 SER H H 7.99 0.02 1 870 . 86 SER CA C 54.8 0.2 1 871 . 86 SER HA H 4.57 0.02 1 872 . 86 SER CB C 63.6 0.2 1 873 . 86 SER HB3 H 3.85 0.02 2 874 . 86 SER HB2 H 3.64 0.02 2 875 . 86 SER C C 177.8 0.2 1 876 . 87 GLY N N 110.3 0.1 1 877 . 87 GLY H H 8.45 0.02 1 878 . 87 GLY CA C 44.4 0.2 1 879 . 87 GLY HA3 H 4.23 0.02 2 880 . 87 GLY HA2 H 3.57 0.02 2 881 . 87 GLY C C 177.4 0.2 1 882 . 88 VAL CA C 59.5 0.2 1 883 . 88 VAL HA H 4.65 0.02 1 884 . 88 VAL CB C 35.4 0.2 1 885 . 88 VAL HB H 2.11 0.02 1 886 . 88 VAL CG2 C 20.0 0.2 1 887 . 88 VAL HG2 H 0.98 0.02 1 888 . 88 VAL CG1 C 20.0 0.2 1 889 . 88 VAL HG1 H 0.98 0.02 1 890 . 88 VAL C C 172.2 0.2 1 891 . 89 LEU N N 127.6 0.1 1 892 . 89 LEU H H 8.26 0.02 1 893 . 89 LEU CA C 52.7 0.2 1 894 . 89 LEU HA H 5.42 0.02 1 895 . 89 LEU CB C 43.6 0.2 1 896 . 89 LEU HB3 H 1.63 0.02 2 897 . 89 LEU HB2 H 1.70 0.02 2 898 . 89 LEU CG C 26.5 0.2 1 899 . 89 LEU HG H 1.62 0.02 1 900 . 89 LEU CD1 C 23.7 0.2 1 901 . 89 LEU HD1 H 0.90 0.02 1 902 . 89 LEU CD2 C 24.0 0.2 1 903 . 89 LEU HD2 H 0.90 0.02 1 904 . 89 LEU C C 179.2 0.2 1 905 . 90 LEU N N 125.1 0.1 1 906 . 90 LEU H H 9.64 0.02 1 907 . 90 LEU CA C 52.1 0.2 1 908 . 90 LEU HA H 5.05 0.02 1 909 . 90 LEU CB C 46.2 0.2 1 910 . 90 LEU HB3 H 2.39 0.02 2 911 . 90 LEU HB2 H 1.95 0.02 2 912 . 90 LEU CG C 26.7 0.2 1 913 . 90 LEU HG H 1.74 0.02 1 914 . 90 LEU CD1 C 25.2 0.2 1 915 . 90 LEU HD1 H 0.59 0.02 2 916 . 90 LEU CD2 C 22.8 0.2 1 917 . 90 LEU HD2 H 0.80 0.02 2 918 . 90 LEU C C 177.3 0.2 1 919 . 91 GLU N N 119.5 0.1 1 920 . 91 GLU H H 9.54 0.02 1 921 . 91 GLU CA C 55.0 0.2 1 922 . 91 GLU HA H 5.22 0.02 1 923 . 91 GLU CB C 29.7 0.2 1 924 . 91 GLU HB3 H 2.41 0.02 2 925 . 91 GLU HB2 H 2.08 0.02 2 926 . 91 GLU CG C 36.3 0.2 1 927 . 91 GLU HG3 H 2.52 0.02 1 928 . 91 GLU HG2 H 2.52 0.02 1 929 . 91 GLU C C 176.4 0.2 1 930 . 92 THR N N 107.5 0.1 1 931 . 92 THR H H 7.33 0.02 1 932 . 92 THR CA C 58.1 0.2 1 933 . 92 THR HA H 4.59 0.02 1 934 . 92 THR CB C 71.1 0.2 1 935 . 92 THR HB H 4.63 0.02 1 936 . 92 THR CG2 C 20.7 0.2 1 937 . 92 THR HG2 H 1.13 0.02 1 938 . 92 THR C C 171.8 0.2 1 939 . 93 GLU N N 115.4 0.1 1 940 . 93 GLU H H 7.92 0.02 1 941 . 93 GLU CA C 56.0 0.2 1 942 . 93 GLU HA H 4.49 0.02 1 943 . 93 GLU CB C 29.1 0.2 1 944 . 93 GLU HB3 H 1.99 0.02 2 945 . 93 GLU HB2 H 1.93 0.02 2 946 . 93 GLU CG C 36.0 0.2 1 947 . 93 GLU HG3 H 2.35 0.02 2 948 . 93 GLU HG2 H 2.19 0.02 2 949 . 93 GLU C C 174.6 0.2 1 950 . 94 GLN N N 112.7 0.1 1 951 . 94 GLN H H 7.03 0.02 1 952 . 94 GLN CA C 51.9 0.2 1 953 . 94 GLN HA H 5.29 0.02 1 954 . 94 GLN CB C 31.8 0.2 1 955 . 94 GLN HB3 H 2.04 0.02 2 956 . 94 GLN HB2 H 1.91 0.02 2 957 . 94 GLN CG C 32.7 0.2 1 958 . 94 GLN HG3 H 2.25 0.02 1 959 . 94 GLN HG2 H 2.25 0.02 1 960 . 94 GLN C C 175.2 0.2 1 961 . 95 GLY N N 107.5 0.1 1 962 . 95 GLY H H 8.52 0.02 1 963 . 95 GLY CA C 44.3 0.2 1 964 . 95 GLY HA3 H 4.11 0.02 2 965 . 95 GLY HA2 H 3.71 0.02 2 966 . 95 GLY C C 172.2 0.2 1 967 . 96 GLN N N 120.7 0.1 1 968 . 96 GLN H H 9.18 0.02 1 969 . 96 GLN CA C 54.0 0.2 1 970 . 96 GLN HA H 5.05 0.02 1 971 . 96 GLN CB C 32.5 0.2 1 972 . 96 GLN HB3 H 2.00 0.02 1 973 . 96 GLN HB2 H 2.00 0.02 1 974 . 96 GLN CG C 35.1 0.2 1 975 . 96 GLN HG3 H 2.25 0.02 1 976 . 96 GLN HG2 H 2.25 0.02 1 977 . 96 GLN C C 173.4 0.2 1 978 . 97 MET N N 122.7 0.1 1 979 . 97 MET H H 8.02 0.02 1 980 . 97 MET CA C 53.6 0.2 1 981 . 97 MET HA H 5.11 0.02 1 982 . 97 MET CB C 36.2 0.2 1 983 . 97 MET HB3 H 0.65 0.02 2 984 . 97 MET HB2 H 1.12 0.02 2 985 . 97 MET CG C 31.8 0.2 1 986 . 97 MET HG3 H 1.97 0.02 2 987 . 97 MET HG2 H 1.79 0.02 2 988 . 97 MET C C 172.8 0.2 1 989 . 98 GLN N N 116.2 0.1 1 990 . 98 GLN H H 8.34 0.02 1 991 . 98 GLN CA C 53.5 0.2 1 992 . 98 GLN HA H 4.69 0.02 1 993 . 98 GLN CB C 31.6 0.2 1 994 . 98 GLN HB3 H 2.16 0.02 2 995 . 98 GLN HB2 H 1.94 0.02 2 996 . 98 GLN CG C 35.1 0.2 1 997 . 98 GLN HG3 H 2.24 0.02 1 998 . 98 GLN HG2 H 2.24 0.02 1 999 . 98 GLN C C 173.2 0.2 1 1000 . 99 GLY N N 108.8 0.1 1 1001 . 99 GLY H H 8.24 0.02 1 1002 . 99 GLY CA C 46.2 0.2 1 1003 . 99 GLY HA3 H 4.39 0.02 2 1004 . 99 GLY HA2 H 4.59 0.02 2 1005 . 99 GLY C C 172.9 0.2 1 1006 . 100 HIS N N 116.2 0.1 1 1007 . 100 HIS H H 8.54 0.02 1 1008 . 100 HIS CA C 55.6 0.2 1 1009 . 100 HIS HA H 4.93 0.02 1 1010 . 100 HIS CB C 31.7 0.2 1 1011 . 100 HIS HB3 H 2.72 0.02 2 1012 . 100 HIS HB2 H 3.39 0.02 2 1013 . 100 HIS CD2 C 119.0 0.2 1 1014 . 100 HIS HD2 H 6.68 0.02 3 1015 . 100 HIS C C 172.6 0.2 1 1016 . 101 TYR N N 117.2 0.1 1 1017 . 101 TYR H H 8.55 0.02 1 1018 . 101 TYR CA C 54.1 0.2 1 1019 . 101 TYR HA H 5.43 0.02 1 1020 . 101 TYR CB C 39.8 0.2 1 1021 . 101 TYR HB3 H 2.65 0.02 2 1022 . 101 TYR HB2 H 3.10 0.02 2 1023 . 101 TYR CD1 C 131.4 0.2 1 1024 . 101 TYR HD1 H 6.82 0.02 1 1025 . 101 TYR CE1 C 117.7 0.2 1 1026 . 101 TYR HE1 H 6.48 0.02 1 1027 . 101 TYR CE2 C 117.7 0.2 1 1028 . 101 TYR HE2 H 6.48 0.02 1 1029 . 101 TYR CD2 C 131.4 0.2 1 1030 . 101 TYR HD2 H 6.82 0.02 1 1031 . 101 TYR C C 177.0 0.2 1 1032 . 102 ASP N N 123.9 0.1 1 1033 . 102 ASP H H 8.59 0.02 1 1034 . 102 ASP CA C 53.6 0.2 1 1035 . 102 ASP HA H 4.96 0.02 1 1036 . 102 ASP CB C 40.8 0.2 1 1037 . 102 ASP HB3 H 3.06 0.02 2 1038 . 102 ASP HB2 H 2.53 0.02 2 1039 . 102 ASP C C 174.1 0.2 1 1040 . 103 MET N N 120.6 0.1 1 1041 . 103 MET H H 8.59 0.02 1 1042 . 103 MET CA C 49.9 0.2 1 1043 . 103 MET HA H 5.52 0.02 1 1044 . 103 MET CB C 30.2 0.2 1 1045 . 103 MET HB3 H 1.96 0.02 1 1046 . 103 MET HB2 H 1.96 0.02 1 1047 . 103 MET CG C 33.4 0.2 1 1048 . 103 MET HG3 H 2.28 0.02 1 1049 . 103 MET HG2 H 2.28 0.02 1 1050 . 103 MET C C 177.6 0.2 1 1051 . 104 VAL N N 121.3 0.1 1 1052 . 104 VAL H H 9.03 0.02 1 1053 . 104 VAL CA C 60.0 0.2 1 1054 . 104 VAL HA H 4.96 0.02 1 1055 . 104 VAL CB C 33.7 0.2 1 1056 . 104 VAL HB H 1.88 0.02 1 1057 . 104 VAL CG2 C 21.1 0.2 1 1058 . 104 VAL HG2 H 0.97 0.02 1 1059 . 104 VAL CG1 C 19.7 0.2 1 1060 . 104 VAL HG1 H 0.97 0.02 1 1061 . 104 VAL C C 177.0 0.2 1 1062 . 105 ALA N N 132.5 0.1 1 1063 . 105 ALA H H 9.77 0.02 1 1064 . 105 ALA CA C 50.4 0.2 1 1065 . 105 ALA HA H 5.42 0.02 1 1066 . 105 ALA CB C 20.9 0.2 1 1067 . 105 ALA HB H 2.08 0.02 1 1068 . 105 ALA C C 180.5 0.2 1 1069 . 106 ASP N N 122.2 0.1 1 1070 . 106 ASP H H 8.52 0.02 1 1071 . 106 ASP CA C 56.0 0.2 1 1072 . 106 ASP HA H 4.57 0.02 1 1073 . 106 ASP CB C 39.7 0.2 1 1074 . 106 ASP HB3 H 2.69 0.02 2 1075 . 106 ASP HB2 H 2.86 0.02 2 1076 . 106 ASP C C 176.6 0.2 1 1077 . 107 ASP N N 115.3 0.1 1 1078 . 107 ASP H H 7.13 0.02 1 1079 . 107 ASP CA C 52.1 0.2 1 1080 . 107 ASP HA H 4.69 0.02 1 1081 . 107 ASP CB C 39.1 0.2 1 1082 . 107 ASP HB3 H 2.71 0.02 2 1083 . 107 ASP HB2 H 3.32 0.02 2 1084 . 107 ASP C C 177.3 0.2 1 1085 . 108 GLY N N 109.3 0.1 1 1086 . 108 GLY H H 8.26 0.02 1 1087 . 108 GLY CA C 43.8 0.2 1 1088 . 108 GLY HA3 H 4.46 0.02 2 1089 . 108 GLY HA2 H 3.64 0.02 2 1090 . 108 GLY C C 175.3 0.2 1 1091 . 109 THR N N 119.5 0.1 1 1092 . 109 THR H H 8.02 0.02 1 1093 . 109 THR CA C 64.2 0.2 1 1094 . 109 THR HA H 3.85 0.02 1 1095 . 109 THR CB C 68.1 0.2 1 1096 . 109 THR HB H 3.68 0.02 1 1097 . 109 THR CG2 C 18.9 0.2 1 1098 . 109 THR HG2 H 0.43 0.02 1 1099 . 109 THR C C 173.9 0.2 1 1100 . 110 GLU N N 130.4 0.1 1 1101 . 110 GLU H H 8.73 0.02 1 1102 . 110 GLU CA C 54.4 0.2 1 1103 . 110 GLU HA H 5.09 0.02 1 1104 . 110 GLU CB C 29.6 0.2 1 1105 . 110 GLU HB3 H 2.08 0.02 2 1106 . 110 GLU HB2 H 1.95 0.02 2 1107 . 110 GLU CG C 36.0 0.2 1 1108 . 110 GLU HG3 H 2.27 0.02 1 1109 . 110 GLU HG2 H 2.27 0.02 1 1110 . 110 GLU C C 176.0 0.2 1 1111 . 111 PHE N N 121.7 0.1 1 1112 . 111 PHE H H 8.75 0.02 1 1113 . 111 PHE CA C 54.8 0.2 1 1114 . 111 PHE HA H 5.05 0.02 1 1115 . 111 PHE CB C 39.1 0.2 1 1116 . 111 PHE HB3 H 2.92 0.02 2 1117 . 111 PHE HB2 H 3.20 0.02 2 1118 . 111 PHE CD1 C 133.0 0.2 1 1119 . 111 PHE HD1 H 7.10 0.02 1 1120 . 111 PHE CD2 C 133.0 0.2 1 1121 . 111 PHE HD2 H 7.10 0.02 1 1122 . 111 PHE C C 172.4 0.2 1 1123 . 112 ILE N N 115.1 0.1 1 1124 . 112 ILE H H 8.32 0.02 1 1125 . 112 ILE CA C 58.3 0.2 1 1126 . 112 ILE HA H 5.28 0.02 1 1127 . 112 ILE CB C 40.9 0.2 1 1128 . 112 ILE HB H 1.70 0.02 1 1129 . 112 ILE CG1 C 25.4 0.2 2 1130 . 112 ILE HG13 H 1.39 0.02 1 1131 . 112 ILE HG12 H 1.12 0.02 1 1132 . 112 ILE CD1 C 12.8 0.2 1 1133 . 112 ILE HD1 H 0.55 0.02 1 1134 . 112 ILE CG2 C 17.4 0.2 1 1135 . 112 ILE HG2 H 0.82 0.02 1 1136 . 112 ILE C C 175.9 0.2 1 1137 . 113 ALA N N 127.7 0.1 1 1138 . 113 ALA H H 9.09 0.02 1 1139 . 113 ALA CA C 46.8 0.2 1 1140 . 113 ALA HA H 5.42 0.02 1 1141 . 113 ALA CB C 20.3 0.2 1 1142 . 113 ALA HB H 1.44 0.02 1 1143 . 113 ALA C C 174.5 0.2 1 1144 . 114 PRO CA C 62.4 0.2 1 1145 . 114 PRO HA H 4.51 0.02 1 1146 . 114 PRO CB C 32.1 0.2 1 1147 . 114 PRO HB3 H 2.05 0.02 2 1148 . 114 PRO HB2 H 2.40 0.02 2 1149 . 114 PRO CG C 26.4 0.2 1 1150 . 114 PRO HG3 H 2.07 0.02 2 1151 . 114 PRO HG2 H 2.31 0.02 2 1152 . 114 PRO CD C 50.7 0.2 1 1153 . 114 PRO HD3 H 4.16 0.02 2 1154 . 114 PRO HD2 H 4.00 0.02 2 1155 . 114 PRO C C 175.9 0.2 1 1156 . 115 ILE N N 124.1 0.1 1 1157 . 115 ILE H H 8.55 0.02 1 1158 . 115 ILE CA C 60.1 0.2 1 1159 . 115 ILE HA H 4.16 0.02 1 1160 . 115 ILE CB C 38.7 0.2 1 1161 . 115 ILE HB H 1.31 0.02 1 1162 . 115 ILE CG1 C 26.3 0.2 2 1163 . 115 ILE HG13 H 1.12 0.02 1 1164 . 115 ILE HG12 H 0.54 0.02 1 1165 . 115 ILE CD1 C 12.3 0.2 1 1166 . 115 ILE HD1 H -0.65 0.02 1 1167 . 115 ILE CG2 C 17.8 0.2 1 1168 . 115 ILE HG2 H 1.09 0.02 1 1169 . 115 ILE C C 176.2 0.2 1 1170 . 116 ALA N N 130.9 0.1 1 1171 . 116 ALA H H 8.24 0.02 1 1172 . 116 ALA CA C 51.6 0.2 1 1173 . 116 ALA HA H 4.28 0.02 1 1174 . 116 ALA CB C 17.9 0.2 1 1175 . 116 ALA HB H 1.59 0.02 1 1176 . 116 ALA C C 177.0 0.2 1 1177 . 117 ALA N N 121.1 0.1 1 1178 . 117 ALA H H 8.18 0.02 1 1179 . 117 ALA CA C 51.2 0.2 1 1180 . 117 ALA HA H 4.94 0.02 1 1181 . 117 ALA CB C 17.9 0.2 1 1182 . 117 ALA HB H 1.27 0.02 1 1183 . 117 ALA C C 178.6 0.2 1 1184 . 118 PHE N N 119.4 0.1 1 1185 . 118 PHE H H 8.86 0.02 1 1186 . 118 PHE CA C 53.6 0.2 1 1187 . 118 PHE HA H 5.16 0.02 1 1188 . 118 PHE CB C 40.5 0.2 1 1189 . 118 PHE HB3 H 3.15 0.02 2 1190 . 118 PHE HB2 H 2.94 0.02 2 1191 . 118 PHE CD1 C 133.3 0.2 1 1192 . 118 PHE HD1 H 7.18 0.02 1 1193 . 118 PHE CZ C 129.9 0.2 1 1194 . 118 PHE HZ H 6.83 0.02 1 1195 . 118 PHE CD2 C 133.3 0.2 1 1196 . 118 PHE HD2 H 7.18 0.02 1 1197 . 118 PHE C C 173.4 0.2 1 1198 . 119 VAL N N 120.6 0.1 1 1199 . 119 VAL H H 8.32 0.02 1 1200 . 119 VAL CA C 61.0 0.2 1 1201 . 119 VAL HA H 4.28 0.02 1 1202 . 119 VAL CB C 33.0 0.2 1 1203 . 119 VAL HB H 1.99 0.02 1 1204 . 119 VAL CG2 C 20.8 0.2 1 1205 . 119 VAL HG2 H 0.99 0.02 2 1206 . 119 VAL CG1 C 20.3 0.2 1 1207 . 119 VAL HG1 H 0.91 0.02 2 1208 . 119 VAL C C 176.1 0.2 1 1209 . 120 LEU N N 128.7 0.1 1 1210 . 120 LEU H H 8.11 0.02 1 1211 . 120 LEU CA C 51.7 0.2 1 1212 . 120 LEU HA H 4.31 0.02 1 1213 . 120 LEU CB C 39.8 0.2 1 1214 . 120 LEU HB3 H 0.62 0.02 2 1215 . 120 LEU HB2 H -0.42 0.02 2 1216 . 120 LEU CG C 25.6 0.2 1 1217 . 120 LEU HG H 1.09 0.02 1 1218 . 120 LEU CD1 C 25.0 0.2 1 1219 . 120 LEU HD1 H 0.36 0.02 2 1220 . 120 LEU CD2 C 23.0 0.2 1 1221 . 120 LEU HD2 H 0.60 0.02 2 1222 . 120 LEU C C 174.7 0.2 1 1223 . 121 SER N N 115.3 0.1 1 1224 . 121 SER H H 8.30 0.02 1 1225 . 121 SER CA C 56.1 0.2 1 1226 . 121 SER HA H 5.28 0.02 1 1227 . 121 SER CB C 64.4 0.2 1 1228 . 121 SER HB3 H 3.74 0.02 2 1229 . 121 SER HB2 H 3.66 0.02 2 1230 . 121 SER C C 174.5 0.2 1 1231 . 122 VAL N N 125.6 0.1 1 1232 . 122 VAL H H 7.98 0.02 1 1233 . 122 VAL CA C 59.6 0.2 1 1234 . 122 VAL HA H 3.78 0.02 1 1235 . 122 VAL CB C 31.1 0.2 1 1236 . 122 VAL HB H 1.78 0.02 1 1237 . 122 VAL CG2 C 19.5 0.2 1 1238 . 122 VAL HG2 H 0.53 0.02 2 1239 . 122 VAL CG1 C 19.6 0.2 1 1240 . 122 VAL HG1 H 0.50 0.02 2 1241 . 122 VAL C C 175.0 0.2 1 1242 . 123 PRO CA C 62.4 0.2 1 1243 . 123 PRO HA H 4.52 0.02 1 1244 . 123 PRO CB C 31.1 0.2 1 1245 . 123 PRO HB3 H 2.42 0.02 2 1246 . 123 PRO HB2 H 2.02 0.02 2 1247 . 123 PRO CG C 26.6 0.2 1 1248 . 123 PRO HG3 H 2.26 0.02 2 1249 . 123 PRO HG2 H 2.03 0.02 2 1250 . 123 PRO CD C 50.2 0.2 1 1251 . 123 PRO HD3 H 3.91 0.02 1 1252 . 123 PRO HD2 H 3.91 0.02 1 1253 . 123 PRO C C 177.0 0.2 1 1254 . 124 ARG N N 122.7 0.1 1 1255 . 124 ARG H H 8.45 0.02 1 1256 . 124 ARG CA C 54.8 0.2 1 1257 . 124 ARG HA H 4.43 0.02 1 1258 . 124 ARG CB C 30.2 0.2 1 1259 . 124 ARG HB3 H 1.90 0.02 2 1260 . 124 ARG HB2 H 1.81 0.02 2 1261 . 124 ARG CG C 26.0 0.2 1 1262 . 124 ARG HG3 H 1.69 0.02 1 1263 . 124 ARG HG2 H 1.69 0.02 1 1264 . 124 ARG CD C 42.3 0.2 1 1265 . 124 ARG HD3 H 3.21 0.02 1 1266 . 124 ARG HD2 H 3.21 0.02 1 1267 . 124 ARG C C 176.8 0.2 1 1268 . 125 THR N N 115.9 0.1 1 1269 . 125 THR H H 8.14 0.02 1 1270 . 125 THR CA C 60.7 0.2 1 1271 . 125 THR HA H 4.35 0.02 1 1272 . 125 THR CB C 68.8 0.2 1 1273 . 125 THR HB H 4.21 0.02 1 1274 . 125 THR CG2 C 20.8 0.2 1 1275 . 125 THR HG2 H 1.21 0.02 1 1276 . 125 THR C C 174.5 0.2 1 1277 . 126 LEU N N 126.0 0.1 1 1278 . 126 LEU H H 8.32 0.02 1 1279 . 126 LEU CA C 54.3 0.2 1 1280 . 126 LEU HA H 4.40 0.02 1 1281 . 126 LEU CB C 41.6 0.2 1 1282 . 126 LEU HB3 H 1.62 0.02 1 1283 . 126 LEU HB2 H 1.62 0.02 1 1284 . 126 LEU CG C 26.2 0.2 1 1285 . 126 LEU HG H 1.62 0.02 1 1286 . 126 LEU CD1 C 24.1 0.2 1 1287 . 126 LEU HD1 H 0.97 0.02 2 1288 . 126 LEU CD2 C 22.6 0.2 1 1289 . 126 LEU HD2 H 0.90 0.02 2 1290 . 126 LEU C C 176.5 0.2 1 1291 . 127 HIS N N 124.7 0.1 1 1292 . 127 HIS H H 7.92 0.02 1 1293 . 127 HIS CA C 56.0 0.2 1 1294 . 127 HIS HA H 4.52 0.02 1 1295 . 127 HIS CB C 29.8 0.2 1 1296 . 127 HIS HB3 H 3.26 0.02 2 1297 . 127 HIS HB2 H 3.10 0.02 2 1298 . 127 HIS CD2 C 119.6 0.2 1 1299 . 127 HIS HD2 H 7.14 0.02 3 1300 . 127 HIS C C 179.6 0.2 1 stop_ save_