data_5077 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, 13C NMR Assignments of M156R Protein from myxoma virus, NESG target OP2 ; _BMRB_accession_number 5077 _BMRB_flat_file_name bmr5077.str _Entry_type original _Submission_date 2001-07-11 _Accession_date 2001-07-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Cort John R. . 3 Yee Adelinda A. . 4 Furong L. . . 5 Goshe M. B. . 6 Edwards Aled M. . 7 Smith R. D. . 8 Arrowsmith Cheryl H. . 9 Dever T. E. . 10 Kennedy Michael A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 453 "13C chemical shifts" 374 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-10-10 update author 'Update the citation.' 2002-05-28 original author 'Original release.' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Myxoma virus immunomodulatory protein M156R is a structural mimic of eukaryotic translation initiation factor eIF2a ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12367520 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Cort John R. . 3 Yee Adelinda A. . 4 Furong L. . . 5 Goshe M. B. . 6 Edwards Aled M. . 7 Smith R. D. . 8 Arrowsmith Cheryl H. . 9 Dever T. E. . 10 Kennedy Michael A. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 322 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 943 _Page_last 954 _Year 2002 _Details . loop_ _Keyword NMR protein structure stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Yee A, Chang X, Pineda-Lucena A, Wu B, Semesi A, Le B, Ramelot T, Lee GM, Bhattacharyya S, Gutierrez P, Denisov A, Lee CH, Cort JR, Kozlov G, Liao J, Finak G, Chen L, Wishart D, Lee W, McIntosh LP, Gehring K, Kennedy MA, Edwards AM, Arrowsmith CH. An NMR approach to structural proteomics. Proc Natl Acad Sci U S A. 2002 Feb 19;99(4):1825-30. ; _Citation_title 'An NMR approach to structural proteomics.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11854485 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yee Adelinda . . 2 Chang Xiaoqing . . 3 Pineda-Lucena Antonio . . 4 Wu Bin . . 5 Semesi Anthony . . 6 Le Brian . . 7 Ramelot Theresa . . 8 Lee 'Gregory M' M. . 9 Bhattacharyya Sudeepa . . 10 Gutierrez Pablo . . 11 Denisov Aleksej . . 12 Lee Chang-Hun H. . 13 Cort 'John R' R. . 14 Kozlov Guennadi . . 15 Liao Jack . . 16 Finak Grzegorz . . 17 Chen Limin . . 18 Wishart David . . 19 Lee Weontae . . 20 McIntosh 'Lawrence P' P. . 21 Gehring Kalle . . 22 Kennedy 'Michael A' A. . 23 Edwards 'Aled M' M. . 24 Arrowsmith 'Cheryl H' H. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 99 _Journal_issue 4 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 1825 _Page_last 1830 _Year 2002 _Details ; The influx of genomic sequence information has led to the concept of structural proteomics, the determination of protein structures on a genome-wide scale. Here we describe an approach to structural proteomics of small proteins using NMR spectroscopy. Over 500 small proteins from several organisms were cloned, expressed, purified, and evaluated by NMR. Although there was variability among proteomes, overall 20% of these proteins were found to be readily amenable to NMR structure determination. NMR sample preparation was centralized in one facility, and a distributive approach was used for NMR data collection and analysis. Twelve structures are reported here as part of this approach, which allowed us to infer putative functions for several conserved hypothetical proteins. ; save_ ################################## # Molecular system description # ################################## save_system_M156R _Saveframe_category molecular_system _Mol_system_name M156R _Abbreviation_common M156R _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label m156r $m156r stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'interferon resistance/eIF2alpha structural homolog' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_m156r _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common M156R _Abbreviation_common M156R _Molecular_mass 11974 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; MTVIKPSSRPRPRKNKNIKV NTYRTSAMDLSPGSVHEGIV YFKDGIFKVRLLGYEGHECI LLDYLNYRQDTLDRLKERLV GRVIKTRVVRADGLYVDLRR FF ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 VAL 4 ILE 5 LYS 6 PRO 7 SER 8 SER 9 ARG 10 PRO 11 ARG 12 PRO 13 ARG 14 LYS 15 ASN 16 LYS 17 ASN 18 ILE 19 LYS 20 VAL 21 ASN 22 THR 23 TYR 24 ARG 25 THR 26 SER 27 ALA 28 MET 29 ASP 30 LEU 31 SER 32 PRO 33 GLY 34 SER 35 VAL 36 HIS 37 GLU 38 GLY 39 ILE 40 VAL 41 TYR 42 PHE 43 LYS 44 ASP 45 GLY 46 ILE 47 PHE 48 LYS 49 VAL 50 ARG 51 LEU 52 LEU 53 GLY 54 TYR 55 GLU 56 GLY 57 HIS 58 GLU 59 CYS 60 ILE 61 LEU 62 LEU 63 ASP 64 TYR 65 LEU 66 ASN 67 TYR 68 ARG 69 GLN 70 ASP 71 THR 72 LEU 73 ASP 74 ARG 75 LEU 76 LYS 77 GLU 78 ARG 79 LEU 80 VAL 81 GLY 82 ARG 83 VAL 84 ILE 85 LYS 86 THR 87 ARG 88 VAL 89 VAL 90 ARG 91 ALA 92 ASP 93 GLY 94 LEU 95 TYR 96 VAL 97 ASP 98 LEU 99 ARG 100 ARG 101 PHE 102 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 1JJG "Solution Structure Of Myxoma Virus Protein M156r" 100.00 102 100.00 100.00 2.25e-66 GB AAF15043 "m156R [Myxoma virus]" 100.00 102 100.00 100.00 2.25e-66 GB ACB28777 "m156R [Myxoma virus]" 100.00 102 100.00 100.00 2.25e-66 GB ACB28949 "m156R [recombinant virus 6918VP60-T2]" 100.00 102 100.00 100.00 2.25e-66 GB ADI75813 "M156R [Myxoma virus]" 57.84 59 100.00 100.00 8.50e-35 GB AFU77086 "m156R [Myxoma virus]" 100.00 102 100.00 100.00 2.25e-66 REF NP_051869 "m156R [Myxoma virus]" 100.00 102 100.00 100.00 2.25e-66 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Plasmid _Gene_mnemonic $m156r 'Myxoma virus' 10273 Viruses . Leporipoxvirus Poxvirus Lausanne pET15b M156R 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 $m156r 'recombinant technology' . . . . . 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 $m156r 1 mM '[U-15N; U-13C]' 'phosphate buffer' 25 mM . NaCl 450 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $m156r 1 mM [U-15N] 'phosphate buffer' 25 mM . NaCl 450 mM . stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 98 loop_ _Task 'processing data' stop_ _Details MSI save_ save_XPLOR _Saveframe_category software _Name XPLOR _Version 3.84 loop_ _Task 'structure calculations' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 750 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label . save_ save_15N-edited_NOESY-HQSC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY-HQSC' _Sample_label . save_ save_HCC-TOCSY-NNH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCC-TOCSY-NNH _Sample_label . save_ save_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_CN-NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name CN-NOESY-HSQC _Sample_label . save_ save_CBCACOCAHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACOCAHA _Sample_label . save_ save_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_CCC-TOCSY-NNH_13 _Saveframe_category NMR_applied_experiment _Experiment_name CCC-TOCSY-NNH _Sample_label . save_ save_HNHA_14 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_4D_CC-NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '4D CC-NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details '4D CC-NOESY and 1H-15N HSQC spectra were recorded after exchange into D2O.' save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details '4D CC-NOESY and 1H-15N HSQC spectra were recorded after exchange into D2O.' save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY-HQSC' _BMRB_pulse_sequence_accession_number . _Details '4D CC-NOESY and 1H-15N HSQC spectra were recorded after exchange into D2O.' save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCC-TOCSY-NNH _BMRB_pulse_sequence_accession_number . _Details '4D CC-NOESY and 1H-15N HSQC spectra were recorded after exchange into D2O.' save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details '4D CC-NOESY and 1H-15N HSQC spectra were recorded after exchange into D2O.' save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name CN-NOESY-HSQC _BMRB_pulse_sequence_accession_number . _Details '4D CC-NOESY and 1H-15N HSQC spectra were recorded after exchange into D2O.' save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACOCAHA _BMRB_pulse_sequence_accession_number . _Details '4D CC-NOESY and 1H-15N HSQC spectra were recorded after exchange into D2O.' save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details '4D CC-NOESY and 1H-15N HSQC spectra were recorded after exchange into D2O.' save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details '4D CC-NOESY and 1H-15N HSQC spectra were recorded after exchange into D2O.' save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details '4D CC-NOESY and 1H-15N HSQC spectra were recorded after exchange into D2O.' save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details '4D CC-NOESY and 1H-15N HSQC spectra were recorded after exchange into D2O.' save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details '4D CC-NOESY and 1H-15N HSQC spectra were recorded after exchange into D2O.' save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name CCC-TOCSY-NNH _BMRB_pulse_sequence_accession_number . _Details '4D CC-NOESY and 1H-15N HSQC spectra were recorded after exchange into D2O.' save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details '4D CC-NOESY and 1H-15N HSQC spectra were recorded after exchange into D2O.' save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name '4D CC-NOESY' _BMRB_pulse_sequence_accession_number . _Details '4D CC-NOESY and 1H-15N HSQC spectra were recorded after exchange into D2O.' save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_m156r_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name m156r _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 HA H 4.56 0.01 1 2 . 1 MET C C 175.50 0.1 1 3 . 2 THR H H 7.81 0.01 1 4 . 2 THR CA C 63.22 0.1 1 5 . 2 THR CB C 70.62 0.1 1 6 . 2 THR N N 120.50 0.1 1 7 . 4 ILE HA H 4.23 0.01 1 8 . 4 ILE HB H 1.84 0.01 1 9 . 4 ILE HG12 H 1.53 0.01 2 10 . 4 ILE HG13 H 1.21 0.01 4 11 . 4 ILE HG2 H 0.91 0.01 4 12 . 4 ILE HD1 H 0.91 0.01 4 13 . 4 ILE C C 175.6 0.1 1 14 . 4 ILE CA C 60.88 0.1 1 15 . 4 ILE CB C 38.48 0.1 1 16 . 4 ILE CG1 C 27.27 0.1 1 17 . 4 ILE CG2 C 17.24 0.1 1 18 . 4 ILE CD1 C 12.69 0.1 1 19 . 4 ILE N N 128.1 0.1 1 20 . 5 LYS H H 8.53 0.01 1 21 . 5 LYS CA C 54.10 0.1 1 22 . 5 LYS CB C 37.71 0.1 1 23 . 6 PRO C C 176.20 0.1 1 24 . 7 SER H H 8.01 0.01 1 25 . 7 SER CA C 59.97 0.1 1 26 . 7 SER CB C 64.89 0.1 1 27 . 7 SER N N 122.00 0.1 1 28 . 8 SER HA H 4.29 0.01 1 29 . 10 PRO C C 176.00 0.1 1 30 . 11 ARG H H 7.99 0.01 1 31 . 11 ARG CA C 57.49 0.1 1 32 . 11 ARG CB C 31.64 0.1 1 33 . 11 ARG N N 126.30 0.1 1 34 . 12 PRO C C 176.70 0.1 1 35 . 13 ARG H H 8.44 0.01 1 36 . 13 ARG HA H 4.35 0.01 1 37 . 13 ARG C C 176.10 0.1 1 38 . 13 ARG CA C 55.98 0.1 1 39 . 13 ARG CB C 31.08 0.1 1 40 . 13 ARG N N 122.00 0.1 1 41 . 14 LYS H H 8.42 0.01 1 42 . 14 LYS HA H 4.35 0.01 1 43 . 14 LYS C C 175.40 0.1 1 44 . 14 LYS CA C 56.25 0.1 1 45 . 14 LYS CB C 33.15 0.1 1 46 . 14 LYS N N 123.50 0.1 1 47 . 15 ASN H H 8.09 0.01 1 48 . 15 ASN CA C 54.74 0.1 1 49 . 15 ASN CB C 40.38 0.1 1 50 . 15 ASN N N 125.70 0.1 1 51 . 17 ASN HA H 4.83 0.01 1 52 . 17 ASN C C 174.70 0.1 1 53 . 18 ILE H H 8.29 0.01 1 54 . 18 ILE HA H 4.22 0.01 1 55 . 18 ILE HB H 1.89 0.01 1 56 . 18 ILE HG12 H 1.46 0.01 1 57 . 18 ILE HG13 H 1.20 0.01 1 58 . 18 ILE HG2 H 0.91 0.01 1 59 . 18 ILE HD1 H 0.90 0.01 1 60 . 18 ILE C C 175.80 0.1 1 61 . 18 ILE CA C 61.12 0.1 1 62 . 18 ILE CB C 38.89 0.1 1 63 . 18 ILE CG1 C 27.04 0.1 1 64 . 18 ILE CG2 C 17.51 0.1 1 65 . 18 ILE CD1 C 12.96 0.1 1 66 . 18 ILE N N 122.10 0.1 1 67 . 19 LYS H H 8.39 0.01 1 68 . 19 LYS HA H 4.40 0.01 1 69 . 19 LYS C C 176.10 0.1 1 70 . 19 LYS CA C 56.24 0.1 1 71 . 19 LYS CB C 33.08 0.1 1 72 . 19 LYS N N 126.20 0.1 1 73 . 20 VAL H H 8.26 0.01 1 74 . 20 VAL CA C 62.25 0.1 1 75 . 20 VAL CB C 32.92 0.1 1 76 . 20 VAL N N 122.60 0.1 1 77 . 22 THR HA H 3.80 0.01 1 78 . 22 THR HB H 4.15 0.01 1 79 . 22 THR HG2 H 1.27 0.01 1 80 . 22 THR C C 170.50 0.1 1 81 . 22 THR CA C 69.35 0.1 1 82 . 22 THR CB C 61.74 0.1 1 83 . 22 THR CG2 C 21.31 0.1 1 84 . 23 TYR H H 8.23 0.01 1 85 . 23 TYR CA C 59.70 0.1 1 86 . 23 TYR CB C 39.13 0.1 1 87 . 23 TYR N N 128.50 0.1 1 88 . 24 ARG HA H 4.42 0.01 1 89 . 24 ARG C C 175.90 0.1 1 90 . 25 THR H H 8.27 0.01 1 91 . 25 THR HA H 4.53 0.01 1 92 . 25 THR HB H 4.27 0.01 1 93 . 25 THR HG2 H 1.26 0.01 1 94 . 25 THR C C 174.20 0.1 1 95 . 25 THR CA C 61.74 0.1 1 96 . 25 THR CB C 69.72 0.1 1 97 . 25 THR CG2 C 21.54 0.1 1 98 . 25 THR N N 115.70 0.1 1 99 . 26 SER H H 8.54 0.01 1 100 . 26 SER HA H 4.55 0.01 1 101 . 26 SER HB2 H 3.92 0.01 1 102 . 26 SER C C 174.30 0.1 1 103 . 26 SER CA C 58.29 0.1 1 104 . 26 SER CB C 64.04 0.1 1 105 . 26 SER N N 118.80 0.1 1 106 . 27 ALA H H 8.46 0.01 1 107 . 27 ALA HA H 4.44 0.01 1 108 . 27 ALA HB H 1.43 0.01 1 109 . 27 ALA C C 177.90 0.1 1 110 . 27 ALA CA C 52.94 0.1 1 111 . 27 ALA CB C 19.15 0.1 1 112 . 27 ALA N N 126.10 0.1 1 113 . 28 MET H H 8.35 0.01 1 114 . 28 MET HA H 4.55 0.01 1 115 . 28 MET HB2 H 2.04 0.01 1 116 . 28 MET HB3 H 2.17 0.01 1 117 . 28 MET C C 176.2 0.1 1 118 . 28 MET CA C 55.62 0.1 1 119 . 28 MET CB C 32.85 0.1 1 120 . 28 MET CG C 32.13 0.1 1 121 . 28 MET N N 118.90 0.1 1 122 . 29 ASP H H 8.22 0.01 1 123 . 29 ASP HA H 4.65 0.01 1 124 . 29 ASP HB2 H 2.76 0.01 1 125 . 29 ASP C C 175.7 0.1 1 126 . 29 ASP CA C 54.45 0.1 1 127 . 29 ASP CB C 41.25 0.1 1 128 . 29 ASP N N 121.60 0.1 1 129 . 30 LEU H H 8.10 0.01 1 130 . 30 LEU HA H 4.14 0.01 1 131 . 30 LEU HB2 H 1.12 0.01 2 132 . 30 LEU HG H 0.73 0.01 4 133 . 30 LEU HD1 H -0.16 0.01 4 134 . 30 LEU HD2 H -0.48 0.01 2 135 . 30 LEU C C 175.5 0.1 1 136 . 30 LEU CA C 53.05 0.1 1 137 . 30 LEU CB C 41.08 0.1 1 138 . 30 LEU CG C 24.64 0.1 1 139 . 30 LEU CD2 C 22.37 0.1 2 140 . 30 LEU N N 122.30 0.1 1 141 . 31 SER H H 7.83 0.01 1 142 . 31 SER HA H 4.67 0.01 1 143 . 31 SER HB2 H 3.87 0.01 1 144 . 31 SER HB3 H 3.87 0.01 1 145 . 31 SER CA C 56.42 0.1 1 146 . 31 SER CB C 62.97 0.1 1 147 . 31 SER N N 115.80 0.1 1 148 . 32 PRO HA H 3.94 0.01 1 149 . 32 PRO HB2 H 2.28 0.01 2 150 . 32 PRO HB3 H 1.97 0.01 2 151 . 32 PRO HG2 H 1.88 0.01 2 152 . 32 PRO HG3 H 2.33 0.01 2 153 . 32 PRO HD2 H 3.72 0.01 2 154 . 32 PRO HD3 H 3.88 0.01 2 155 . 32 PRO C C 177.1 0.1 1 156 . 32 PRO CA C 64.45 0.1 1 157 . 32 PRO CB C 31.24 0.1 1 158 . 32 PRO CG C 28.44 0.1 1 159 . 32 PRO CD C 51.03 0.1 1 160 . 33 GLY H H 9.44 0.01 1 161 . 33 GLY HA2 H 4.49 0.01 2 162 . 33 GLY HA3 H 3.58 0.01 2 163 . 33 GLY C C 173.90 0.1 1 164 . 33 GLY CA C 45.02 0.1 1 165 . 33 GLY N N 113.70 0.1 1 166 . 34 SER H H 8.10 0.01 1 167 . 34 SER HA H 4.31 0.01 1 168 . 34 SER HB2 H 3.90 0.01 2 169 . 34 SER HB3 H 4.03 0.01 2 170 . 34 SER C C 173.10 0.1 1 171 . 34 SER CA C 58.84 0.1 1 172 . 34 SER CB C 64.37 0.1 1 173 . 34 SER N N 116.70 0.1 1 174 . 35 VAL H H 8.10 0.01 1 175 . 35 VAL HA H 5.09 0.01 1 176 . 35 VAL HB H 1.65 0.01 1 177 . 35 VAL HG1 H 0.63 0.01 1 178 . 35 VAL HG2 H 0.63 0.01 1 179 . 35 VAL C C 176.10 0.1 1 180 . 35 VAL CA C 61.21 0.1 1 181 . 35 VAL CB C 33.14 0.1 1 182 . 35 VAL CG1 C 20.83 0.1 1 183 . 35 VAL CG2 C 20.83 0.1 1 184 . 35 VAL N N 122.20 0.1 1 185 . 36 HIS H H 8.76 0.01 1 186 . 36 HIS HA H 4.82 0.01 1 187 . 36 HIS HB2 H 2.40 0.01 2 188 . 36 HIS HB3 H 3.37 0.01 2 189 . 36 HIS HD2 H 6.68 0.01 1 190 . 36 HIS C C 174.70 0.1 1 191 . 36 HIS CA C 54.34 0.1 1 192 . 36 HIS CB C 35.10 0.1 1 193 . 36 HIS CD2 C 119.3 0.1 1 194 . 36 HIS N N 123.20 0.1 1 195 . 37 GLU H H 9.26 0.01 1 196 . 37 GLU HA H 5.38 0.01 1 197 . 37 GLU HB2 H 2.03 0.01 2 198 . 37 GLU HB3 H 1.95 0.01 2 199 . 37 GLU HG2 H 2.25 0.01 2 200 . 37 GLU HG3 H 2.12 0.01 2 201 . 37 GLU C C 176.20 0.1 1 202 . 37 GLU CA C 55.33 0.1 1 203 . 37 GLU CB C 32.37 0.1 1 204 . 37 GLU CG C 37.60 0.1 1 205 . 37 GLU N N 125.10 0.1 1 206 . 38 GLY H H 8.68 0.01 1 207 . 38 GLY HA2 H 4.64 0.01 2 208 . 38 GLY HA3 H 3.85 0.01 2 209 . 38 GLY C C 169.90 0.1 1 210 . 38 GLY CA C 46.48 0.1 1 211 . 38 GLY N N 106.70 0.1 1 212 . 39 ILE H H 8.17 0.01 1 213 . 39 ILE HA H 5.02 0.01 1 214 . 39 ILE HB H 1.74 0.01 1 215 . 39 ILE HG12 H 1.10 0.01 2 216 . 39 ILE HG13 H 1.62 0.01 2 217 . 39 ILE HG2 H 0.97 0.01 1 218 . 39 ILE HD1 H 0.96 0.01 1 219 . 39 ILE C C 176.50 0.1 1 220 . 39 ILE CA C 59.85 0.1 1 221 . 39 ILE CB C 41.19 0.1 1 222 . 39 ILE CG1 C 28.90 0.1 1 223 . 39 ILE CG2 C 17.46 0.1 1 224 . 39 ILE CD1 C 14.02 0.1 1 225 . 39 ILE N N 119.10 0.1 1 226 . 40 VAL H H 8.45 0.01 1 227 . 40 VAL HA H 4.80 0.01 1 228 . 40 VAL HB H 2.61 0.01 1 229 . 40 VAL HG1 H 1.13 0.01 2 230 . 40 VAL HG2 H 1.07 0.01 2 231 . 40 VAL C C 176.20 0.1 1 232 . 40 VAL CA C 63.19 0.1 1 233 . 40 VAL CB C 31.03 0.1 1 234 . 40 VAL CG1 C 23.09 0.1 1 235 . 40 VAL CG2 C 23.09 0.1 1 236 . 40 VAL N N 128.30 0.1 1 237 . 41 TYR H H 9.47 0.01 1 238 . 41 TYR HA H 5.09 0.01 1 239 . 41 TYR HB2 H 3.08 0.01 2 240 . 41 TYR HB3 H 3.21 0.01 2 241 . 41 TYR HD1 H 7.05 0.01 1 242 . 41 TYR HD2 H 7.05 0.01 1 243 . 41 TYR HE1 H 6.50 0.01 1 244 . 41 TYR HE2 H 6.50 0.01 1 245 . 41 TYR C C 170.60 0.1 1 246 . 41 TYR CA C 56.27 0.1 1 247 . 41 TYR CB C 40.43 0.1 1 248 . 41 TYR CD1 C 134.14 0.1 1 249 . 41 TYR CD2 C 134.14 0.1 1 250 . 41 TYR CE1 C 117.8 0.1 1 251 . 41 TYR CE2 C 117.8 0.1 1 252 . 41 TYR N N 127.70 0.1 1 253 . 42 PHE H H 9.07 0.01 1 254 . 42 PHE HA H 5.01 0.01 1 255 . 42 PHE HB2 H 2.24 0.01 2 256 . 42 PHE HB3 H 2.94 0.01 2 257 . 42 PHE HD1 H 6.00 0.01 1 258 . 42 PHE HD2 H 6.00 0.01 1 259 . 42 PHE C C 174.10 0.1 1 260 . 42 PHE CA C 56.36 0.1 1 261 . 42 PHE CB C 42.36 0.1 1 262 . 42 PHE CD1 C 131.56 0.1 1 263 . 42 PHE CD2 C 131.56 0.1 1 264 . 42 PHE N N 123.20 0.1 1 265 . 43 LYS H H 8.26 0.01 1 266 . 43 LYS HA H 4.39 0.01 1 267 . 43 LYS HB2 H 1.49 0.01 2 268 . 43 LYS HB3 H 1.89 0.01 2 269 . 43 LYS HG2 H 1.50 0.01 1 270 . 43 LYS HG3 H 1.50 0.01 1 271 . 43 LYS HD2 H 1.74 0.01 2 272 . 43 LYS HD3 H 1.90 0.01 2 273 . 43 LYS HE2 H 3.06 0.01 1 274 . 43 LYS HE3 H 3.06 0.01 1 275 . 43 LYS C C 174.50 0.1 1 276 . 43 LYS CA C 55.65 0.1 1 277 . 43 LYS CB C 36.70 0.1 1 278 . 43 LYS CG C 24.86 0.1 1 279 . 43 LYS CD C 29.53 0.1 1 280 . 43 LYS CE C 42.27 0.1 1 281 . 43 LYS N N 128.60 0.1 1 282 . 44 ASP H H 9.12 0.01 1 283 . 44 ASP HA H 4.23 0.01 1 284 . 44 ASP HB2 H 2.67 0.01 2 285 . 44 ASP HB3 H 2.86 0.01 2 286 . 44 ASP C C 175.40 0.1 1 287 . 44 ASP CA C 55.51 0.1 1 288 . 44 ASP CB C 39.67 0.1 1 289 . 44 ASP N N 125.10 0.1 1 290 . 45 GLY H H 7.30 0.01 1 291 . 45 GLY HA2 H 4.13 0.01 1 292 . 45 GLY HA3 H 3.47 0.01 1 293 . 45 GLY C C 173.60 0.1 1 294 . 45 GLY CA C 45.67 0.1 1 295 . 45 GLY N N 101.10 0.1 1 296 . 46 ILE H H 7.05 0.01 1 297 . 46 ILE HA H 4.68 0.01 1 298 . 46 ILE HB H 1.74 0.01 1 299 . 46 ILE HG12 H 1.05 0.01 2 300 . 46 ILE HG13 H 1.37 0.01 2 301 . 46 ILE HG2 H 0.94 0.01 1 302 . 46 ILE HD1 H 0.86 0.01 1 303 . 46 ILE C C 174.30 0.1 1 304 . 46 ILE CA C 59.17 0.1 1 305 . 46 ILE CB C 42.25 0.1 1 306 . 46 ILE CG1 C 26.20 0.1 1 307 . 46 ILE CG2 C 18.17 0.1 1 308 . 46 ILE CD1 C 13.39 0.1 1 309 . 46 ILE N N 119.60 0.1 1 310 . 47 PHE H H 8.15 0.01 1 311 . 47 PHE HA H 4.72 0.01 1 312 . 47 PHE HB2 H 2.80 0.01 2 313 . 47 PHE HB3 H 3.32 0.01 2 314 . 47 PHE C C 175.00 0.1 1 315 . 47 PHE CA C 59.94 0.1 1 316 . 47 PHE CB C 39.61 0.1 1 317 . 47 PHE N N 119.60 0.1 1 318 . 48 LYS H H 8.90 0.01 1 319 . 48 LYS HA H 5.02 0.01 1 320 . 48 LYS HB2 H 1.64 0.01 2 321 . 48 LYS HB3 H 0.04 0.01 2 322 . 48 LYS HG2 H 1.19 0.01 2 323 . 48 LYS HG3 H 1.07 0.01 2 324 . 48 LYS HD2 H 1.53 0.01 1 325 . 48 LYS HD3 H 1.53 0.01 1 326 . 48 LYS HE2 H 2.74 0.01 1 327 . 48 LYS HE3 H 2.74 0.01 1 328 . 48 LYS C C 174.30 0.1 1 329 . 48 LYS CA C 54.57 0.1 1 330 . 48 LYS CB C 36.27 0.1 1 331 . 48 LYS CG C 26.50 0.1 1 332 . 48 LYS CD C 30.27 0.1 1 333 . 48 LYS CE C 41.70 0.1 1 334 . 48 LYS N N 126.50 0.1 1 335 . 49 VAL H H 7.99 0.01 1 336 . 49 VAL HA H 4.96 0.01 1 337 . 49 VAL HB H 1.54 0.01 1 338 . 49 VAL HG1 H 0.62 0.01 2 339 . 49 VAL HG2 H 0.78 0.01 2 340 . 49 VAL C C 175.70 0.1 1 341 . 49 VAL CA C 59.96 0.1 1 342 . 49 VAL CB C 36.12 0.1 1 343 . 49 VAL CG1 C 21.83 0.1 2 344 . 49 VAL CG2 C 23.44 0.1 2 345 . 49 VAL N N 115.50 0.1 1 346 . 50 ARG H H 9.85 0.01 1 347 . 50 ARG HA H 5.03 0.01 1 348 . 50 ARG HB2 H 1.78 0.01 2 349 . 50 ARG HB3 H 2.09 0.01 2 350 . 50 ARG HG2 H 1.64 0.01 1 351 . 50 ARG HG3 H 1.64 0.01 1 352 . 50 ARG HD2 H 3.24 0.01 1 353 . 50 ARG HD3 H 3.24 0.01 1 354 . 50 ARG C C 175.40 0.1 1 355 . 50 ARG CA C 54.04 0.1 1 356 . 50 ARG CB C 29.57 0.1 1 357 . 50 ARG CG C 27.25 0.1 1 358 . 50 ARG CD C 43.15 0.1 1 359 . 50 ARG N N 131.90 0.1 1 360 . 51 LEU H H 9.10 0.01 1 361 . 51 LEU HA H 4.44 0.01 1 362 . 51 LEU HB2 H 1.38 0.01 2 363 . 51 LEU HB3 H 1.69 0.01 2 364 . 51 LEU HG H 1.38 0.01 1 365 . 51 LEU HD1 H 0.46 0.01 1 366 . 51 LEU HD2 H 0.46 0.01 1 367 . 51 LEU C C 177.20 0.1 1 368 . 51 LEU CA C 54.78 0.1 1 369 . 51 LEU CB C 43.82 0.1 1 370 . 51 LEU CG C 26.31 0.1 1 371 . 51 LEU CD1 C 23.51 0.1 1 372 . 51 LEU CD2 C 23.51 0.1 1 373 . 51 LEU N N 130.50 0.1 1 374 . 52 LEU H H 8.43 0.01 1 375 . 52 LEU HA H 4.27 0.01 1 376 . 52 LEU HB2 H 1.68 0.01 2 377 . 52 LEU HB3 H 1.76 0.01 2 378 . 52 LEU HG H 1.68 0.01 1 379 . 52 LEU HD1 H 0.98 0.01 1 380 . 52 LEU HD2 H 0.98 0.01 1 381 . 52 LEU C C 178.60 0.1 1 382 . 52 LEU CA C 56.83 0.1 1 383 . 52 LEU CB C 40.81 0.1 1 384 . 52 LEU CG C 27.78 0.1 1 385 . 52 LEU CD1 C 24.28 0.1 1 386 . 52 LEU CD2 C 24.28 0.1 1 387 . 52 LEU N N 126.70 0.1 1 388 . 53 GLY H H 9.17 0.01 1 389 . 53 GLY HA2 H 3.61 0.01 2 390 . 53 GLY HA3 H 4.02 0.01 2 391 . 53 GLY C C 173.50 0.1 1 392 . 53 GLY CA C 45.32 0.1 1 393 . 53 GLY N N 115.40 0.1 1 394 . 54 TYR H H 7.78 0.01 1 395 . 54 TYR HA H 4.81 0.01 1 396 . 54 TYR HB2 H 2.20 0.01 2 397 . 54 TYR HB3 H 2.83 0.01 2 398 . 54 TYR HD1 H 6.60 0.01 1 399 . 54 TYR HD2 H 6.60 0.01 1 400 . 54 TYR C C 178.10 0.1 1 401 . 54 TYR CA C 56.47 0.1 1 402 . 54 TYR CB C 38.16 0.1 1 403 . 54 TYR CD1 C 133.32 0.1 1 404 . 54 TYR CD2 C 133.32 0.1 1 405 . 54 TYR N N 120.50 . 1 406 . 55 GLU H H 9.51 0.01 1 407 . 55 GLU HA H 4.03 0.01 1 408 . 55 GLU HB2 H 2.02 0.01 2 409 . 55 GLU HB3 H 2.09 0.01 2 410 . 55 GLU HG2 H 2.31 0.01 2 411 . 55 GLU HG3 H 2.58 0.01 2 412 . 55 GLU C C 177.00 0.1 1 413 . 55 GLU CA C 61.46 0.1 1 414 . 55 GLU CB C 28.64 0.1 1 415 . 55 GLU CG C 37.65 0.1 1 416 . 55 GLU N N 123.10 0.1 1 417 . 56 GLY H H 8.92 0.01 1 418 . 56 GLY HA2 H 4.19 0.01 2 419 . 56 GLY HA3 H 3.73 0.01 2 420 . 56 GLY C C 174.40 0.1 1 421 . 56 GLY CA C 45.31 0.1 1 422 . 56 GLY N N 107.80 0.1 1 423 . 57 HIS H H 7.88 0.01 1 424 . 57 HIS HA H 4.53 0.01 1 425 . 57 HIS HB2 H 2.92 0.01 2 426 . 57 HIS HB3 H 3.03 0.01 2 427 . 57 HIS HD2 H 6.78 0.01 1 428 . 57 HIS C C 175.00 0.1 1 429 . 57 HIS CA C 57.73 0.1 1 430 . 57 HIS CB C 30.60 0.1 1 431 . 57 HIS CD2 C 120.2 0.1 1 432 . 57 HIS N N 120.20 0.1 1 433 . 58 GLU H H 9.23 0.01 1 434 . 58 GLU HA H 4.62 0.01 1 435 . 58 GLU HB2 H 1.88 0.01 2 436 . 58 GLU HB3 H 2.06 0.01 2 437 . 58 GLU HG2 H 2.18 0.01 1 438 . 58 GLU HG3 H 2.18 0.01 1 439 . 58 GLU C C 175.0 0.1 1 440 . 58 GLU CA C 55.57 0.1 1 441 . 58 GLU CB C 30.45 0.1 1 442 . 58 GLU CG C 35.23 0.1 1 443 . 58 GLU N N 127.10 0.1 1 444 . 59 CYS H H 8.52 0.01 1 445 . 59 CYS HA H 5.82 0.01 1 446 . 59 CYS HB2 H 3.88 0.01 2 447 . 59 CYS HB3 H 2.39 0.01 2 448 . 59 CYS C C 174.50 0.1 1 449 . 59 CYS CA C 55.31 0.1 1 450 . 59 CYS CB C 28.99 0.1 1 451 . 59 CYS N N 124.6 0.1 1 452 . 60 ILE H H 8.87 0.01 1 453 . 60 ILE HA H 4.23 0.01 1 454 . 60 ILE HB H 2.21 0.01 1 455 . 60 ILE HG12 H 1.64 0.01 2 456 . 60 ILE HG13 H 1.39 0.01 2 457 . 60 ILE HG2 H 0.96 0.01 1 458 . 60 ILE HD1 H 0.90 0.01 1 459 . 60 ILE C C 174.70 0.1 1 460 . 60 ILE CA C 60.63 0.1 1 461 . 60 ILE CB C 39.53 0.1 1 462 . 60 ILE CG1 C 28.44 0.1 1 463 . 60 ILE CG2 C 18.43 0.1 1 464 . 60 ILE CD1 C 12.55 0.1 1 465 . 60 ILE N N 124.10 0.1 1 466 . 61 LEU H H 7.40 0.01 1 467 . 61 LEU HA H 4.78 0.01 1 468 . 61 LEU HB2 H 1.99 0.01 1 469 . 61 LEU HB3 H 1.99 0.01 1 470 . 61 LEU HG H 1.63 0.01 1 471 . 61 LEU HD1 H 1.21 0.01 2 472 . 61 LEU HD2 H 0.81 0.01 2 473 . 61 LEU C C 176.50 0.1 1 474 . 61 LEU CA C 53.02 0.1 1 475 . 61 LEU CB C 42.40 0.1 1 476 . 61 LEU CG C 26.00 0.1 1 477 . 61 LEU CD1 C 24.12 0.1 1 478 . 61 LEU CD2 C 24.12 0.1 1 479 . 61 LEU N N 125.30 0.1 1 480 . 62 LEU H H 9.63 0.01 1 481 . 62 LEU HA H 4.04 0.01 1 482 . 62 LEU HB2 H 1.75 0.01 2 483 . 62 LEU HB3 H 1.50 0.01 2 484 . 62 LEU HG H 0.92 0.01 1 485 . 62 LEU HD1 H 0.90 0.01 2 486 . 62 LEU HD2 H 1.88 0.01 2 487 . 62 LEU C C 178.80 0.1 1 488 . 62 LEU CA C 57.97 0.1 1 489 . 62 LEU CB C 42.15 0.1 1 490 . 62 LEU CG C 25.86 0.1 1 491 . 62 LEU CD1 C 22.31 0.1 1 492 . 62 LEU CD2 C 22.31 0.1 1 493 . 62 LEU N N 128.80 0.1 1 494 . 63 ASP H H 8.93 0.01 1 495 . 63 ASP HA H 4.05 0.01 1 496 . 63 ASP HB2 H 1.34 0.01 2 497 . 63 ASP HB3 H 2.01 0.01 2 498 . 63 ASP C C 176.40 0.1 1 499 . 63 ASP CA C 55.91 0.1 1 500 . 63 ASP CB C 40.19 0.1 1 501 . 63 ASP N N 112.40 0.1 1 502 . 64 TYR H H 6.75 0.01 1 503 . 64 TYR HA H 4.91 0.01 1 504 . 64 TYR HB2 H 2.45 0.01 2 505 . 64 TYR HB3 H 3.48 0.01 2 506 . 64 TYR HD1 H 6.71 0.01 1 507 . 64 TYR HD2 H 6.71 0.01 1 508 . 64 TYR HE1 H 6.51 0.01 1 509 . 64 TYR HE2 H 6.51 0.01 1 510 . 64 TYR C C 175.70 0.1 1 511 . 64 TYR CA C 56.23 0.1 1 512 . 64 TYR CB C 39.45 0.1 1 513 . 64 TYR CD1 C 132.62 0.1 1 514 . 64 TYR CD2 C 132.62 0.1 1 515 . 64 TYR CE1 C 117.8 0.1 1 516 . 64 TYR CE2 C 117.8 0.1 1 517 . 64 TYR N N 111.10 0.1 1 518 . 65 LEU H H 7.20 0.01 1 519 . 65 LEU HA H 4.46 0.01 1 520 . 65 LEU HB2 H 1.60 0.01 2 521 . 65 LEU HB3 H 1.72 0.01 2 522 . 65 LEU HG H 1.85 0.01 1 523 . 65 LEU HD1 H 1.04 0.01 1 524 . 65 LEU HD2 H 1.04 0.01 1 525 . 65 LEU C C 177.80 0.1 1 526 . 65 LEU CA C 56.66 0.1 1 527 . 65 LEU CB C 43.20 0.1 1 528 . 65 LEU CG C 23.69 0.1 1 529 . 65 LEU CD1 C 25.69 0.1 1 530 . 65 LEU CD2 C 25.69 0.1 1 531 . 65 LEU N N 120.70 0.1 1 532 . 66 ASN H H 8.89 0.01 1 533 . 66 ASN HA H 4.79 0.01 1 534 . 66 ASN HB2 H 2.78 0.01 1 535 . 66 ASN HB3 H 2.92 0.01 1 536 . 66 ASN CA C 53.19 0.1 1 537 . 66 ASN CB C 37.84 0.1 1 538 . 66 ASN N N 115.70 0.1 1 539 . 71 THR C C 175.40 0.1 1 540 . 72 LEU H H 7.64 0.01 1 541 . 72 LEU HA H 3.97 0.01 1 542 . 72 LEU HB2 H 1.76 0.01 1 543 . 72 LEU HB3 H 1.76 0.01 1 544 . 72 LEU HG H 1.37 0.01 1 545 . 72 LEU HD1 H 0.98 0.01 1 546 . 72 LEU HD2 H 0.98 0.01 1 547 . 72 LEU C C 177.60 0.1 1 548 . 72 LEU CA C 58.42 0.1 1 549 . 72 LEU CB C 41.68 0.1 1 550 . 72 LEU CG C 24.76 0.1 1 551 . 72 LEU CD1 C 22.97 0.1 1 552 . 72 LEU CD2 C 22.97 0.1 1 553 . 72 LEU N N 123.40 0.1 1 554 . 73 ASP H H 8.62 0.01 1 555 . 73 ASP HA H 4.21 0.01 1 556 . 73 ASP HB2 H 2.64 0.01 1 557 . 73 ASP HB3 H 2.64 0.01 1 558 . 73 ASP C C 179.10 0.01 1 559 . 73 ASP CA C 58.16 0.1 1 560 . 73 ASP CB C 39.71 0.1 1 561 . 73 ASP N N 117.90 0.1 1 562 . 74 ARG H H 7.78 0.01 1 563 . 74 ARG HA H 4.15 0.01 1 564 . 74 ARG HB2 H 1.93 0.01 1 565 . 74 ARG HB3 H 1.93 0.01 1 566 . 74 ARG HG2 H 1.73 0.01 1 567 . 74 ARG HG3 H 1.73 0.01 1 568 . 74 ARG HD2 H 3.26 0.01 1 569 . 74 ARG HD3 H 3.26 0.01 1 570 . 74 ARG C C 178.90 0.1 1 571 . 74 ARG CA C 58.41 0.1 1 572 . 74 ARG CB C 30.01 0.1 1 573 . 74 ARG CG C 26.98 0.1 1 574 . 74 ARG CD C 43.28 0.1 1 575 . 74 ARG N N 119.90 0.1 1 576 . 75 LEU H H 8.01 0.01 1 577 . 75 LEU HA H 3.92 0.01 1 578 . 75 LEU HB2 H 1.78 0.01 2 579 . 75 LEU HB3 H 1.25 0.01 2 580 . 75 LEU HG H 1.44 0.01 1 581 . 75 LEU HD1 H 0.51 0.01 2 582 . 75 LEU HD2 H 0.52 0.01 2 583 . 75 LEU C C 179.10 0.1 1 584 . 75 LEU CA C 57.72 0.1 1 585 . 75 LEU CB C 42.38 0.1 1 586 . 75 LEU CG C 23.40 0.1 1 587 . 75 LEU CD1 C 23.40 0.1 2 588 . 75 LEU CD2 C 23.77 0.1 2 589 . 75 LEU N N 121.10 0.1 1 590 . 76 LYS H H 8.70 0.01 1 591 . 76 LYS HA H 3.90 0.01 1 592 . 76 LYS HB2 H 1.78 0.01 1 593 . 76 LYS HB3 H 1.78 0.01 1 594 . 76 LYS HG2 H 1.15 0.01 1 595 . 76 LYS HG3 H 1.15 0.01 1 596 . 76 LYS HD2 H 1.35 0.01 1 597 . 76 LYS HD3 H 1.35 0.01 1 598 . 76 LYS C C 178.90 0.1 1 599 . 76 LYS CA C 60.81 0.1 1 600 . 76 LYS CB C 32.38 0.1 1 601 . 76 LYS CG C 25.76 0.1 1 602 . 76 LYS CD C 29.53 0.1 1 603 . 76 LYS CE C 41.05 0.1 1 604 . 76 LYS N N 118.00 0.1 1 605 . 77 GLU H H 7.58 0.01 1 606 . 77 GLU HA H 3.98 0.01 1 607 . 77 GLU HB2 H 2.14 0.01 1 608 . 77 GLU HB3 H 2.14 0.01 1 609 . 77 GLU HG2 H 2.28 0.01 2 610 . 77 GLU HG3 H 2.40 0.01 2 611 . 77 GLU C C 178.20 0.1 1 612 . 77 GLU CA C 59.05 0.1 1 613 . 77 GLU CB C 29.57 0.1 1 614 . 77 GLU CG C 36.09 0.1 1 615 . 77 GLU N N 117.10 0.1 1 616 . 78 ARG H H 7.61 0.01 1 617 . 78 ARG HA H 4.26 0.01 1 618 . 78 ARG HB2 H 1.85 0.01 1 619 . 78 ARG HB3 H 1.85 0.01 1 620 . 78 ARG HG2 H 1.72 0.01 1 621 . 78 ARG HG3 H 1.72 0.01 1 622 . 78 ARG HD2 H 3.16 0.01 1 623 . 78 ARG HD3 H 3.16 0.01 1 624 . 78 ARG C C 177.20 0.1 1 625 . 78 ARG CA C 57.48 0.1 1 626 . 78 ARG CB C 31.32 0.1 1 627 . 78 ARG CG C 27.20 0.1 1 628 . 78 ARG CD C 43.53 0.1 1 629 . 78 ARG N N 115.80 0.1 1 630 . 79 LEU H H 7.95 0.01 1 631 . 79 LEU HA H 4.39 0.01 1 632 . 79 LEU HB2 H 1.13 0.01 2 633 . 79 LEU HB3 H 1.50 0.01 2 634 . 79 LEU HG H 0.47 0.01 1 635 . 79 LEU HD1 H -0.25 0.01 2 636 . 79 LEU HD2 H 1.33 0.01 2 637 . 79 LEU C C 177.80 0.1 1 638 . 79 LEU CA C 56.22 0.1 1 639 . 79 LEU CB C 46.01 0.1 1 640 . 79 LEU CG C 22.63 0.1 1 641 . 79 LEU CD1 C 24.37 0.1 1 642 . 79 LEU CD2 C 24.37 0.1 1 643 . 79 LEU N N 116.30 0.1 1 644 . 80 VAL H H 8.16 0.01 1 645 . 80 VAL HA H 3.41 0.01 1 646 . 80 VAL HB H 2.31 0.01 1 647 . 80 VAL HG1 H 1.17 0.01 1 648 . 80 VAL HG2 H 1.17 0.01 1 649 . 80 VAL C C 178.20 0.1 1 650 . 80 VAL CA C 67.08 0.1 1 651 . 80 VAL CB C 30.47 0.1 1 652 . 80 VAL CG1 C 21.75 0.1 1 653 . 80 VAL CG2 C 21.75 0.1 1 654 . 80 VAL N N 116.50 0.1 1 655 . 81 GLY H H 9.09 0.01 1 656 . 81 GLY HA2 H 4.40 0.01 2 657 . 81 GLY HA3 H 3.67 0.01 2 658 . 81 GLY C C 173.60 0.1 1 659 . 81 GLY CA C 45.19 0.1 1 660 . 81 GLY N N 115.20 0.1 1 661 . 82 ARG H H 8.02 0.01 1 662 . 82 ARG HA H 4.44 0.01 1 663 . 82 ARG HB2 H 1.85 0.01 2 664 . 82 ARG HB3 H 1.92 0.01 2 665 . 82 ARG HG2 H 1.74 0.01 2 666 . 82 ARG HG3 H 1.59 0.01 2 667 . 82 ARG HD2 H 3.16 0.01 1 668 . 82 ARG HD3 H 3.16 0.01 1 669 . 82 ARG C C 175.30 0.1 1 670 . 82 ARG CA C 55.36 0.1 1 671 . 82 ARG CB C 31.04 0.1 1 672 . 82 ARG CG C 27.49 0.1 1 673 . 82 ARG CD C 43.17 0.1 1 674 . 82 ARG N N 120.70 0.1 1 675 . 83 VAL H H 8.38 0.01 1 676 . 83 VAL HA H 4.72 0.01 1 677 . 83 VAL HB H 2.00 0.01 1 678 . 83 VAL HG1 H 0.89 0.01 2 679 . 83 VAL HG2 H 1.01 0.01 2 680 . 83 VAL C C 176.90 0.1 1 681 . 83 VAL CA C 61.80 0.1 1 682 . 83 VAL CB C 31.35 0.1 1 683 . 83 VAL CG1 C 21.34 0.1 1 684 . 83 VAL CG2 C 21.34 0.1 1 685 . 83 VAL N N 122.80 0.1 1 686 . 84 ILE H H 9.09 0.01 1 687 . 84 ILE HA H 4.91 0.01 1 688 . 84 ILE HB H 1.92 0.01 1 689 . 84 ILE HG12 H 0.98 0.01 2 690 . 84 ILE HG13 H 1.31 0.01 2 691 . 84 ILE HG2 H 0.82 0.01 1 692 . 84 ILE HD1 H 0.64 0.01 1 693 . 84 ILE C C 174.30 0.1 1 694 . 84 ILE CA C 59.01 0.1 1 695 . 84 ILE CB C 42.58 0.1 1 696 . 84 ILE CG1 C 24.64 0.1 1 697 . 84 ILE CG2 C 16.95 0.1 1 698 . 84 ILE CD1 C 15.31 0.1 1 699 . 84 ILE N N 121.90 0.1 1 700 . 85 LYS H H 8.50 0.01 1 701 . 85 LYS HA H 4.75 0.01 1 702 . 85 LYS HB2 H 1.61 0.01 2 703 . 85 LYS HB3 H 1.92 0.01 2 704 . 85 LYS HG2 H 1.28 0.01 1 705 . 85 LYS HG3 H 1.28 0.01 1 706 . 85 LYS HD2 H 1.58 0.01 1 707 . 85 LYS HD3 H 1.58 0.01 1 708 . 85 LYS HE2 H 2.79 0.01 1 709 . 85 LYS HE3 H 2.79 0.01 1 710 . 85 LYS C C 176.70 0.1 1 711 . 85 LYS CA C 56.27 0.1 1 712 . 85 LYS CB C 34.16 0.1 1 713 . 85 LYS CG C 26.05 0.1 1 714 . 85 LYS CD C 29.38 0.1 1 715 . 85 LYS CE C 41.82 0.1 1 716 . 85 LYS N N 120.30 0.1 1 717 . 86 THR H H 8.53 0.01 1 718 . 86 THR HA H 5.23 0.01 1 719 . 86 THR HB H 3.93 0.01 1 720 . 86 THR HG2 H 0.94 0.01 1 721 . 86 THR C C 171.70 0.1 1 722 . 86 THR CA C 59.86 0.1 1 723 . 86 THR CB C 72.51 0.1 1 724 . 86 THR CG2 C 22.84 0.1 1 725 . 86 THR N N 113.20 0.1 1 726 . 87 ARG H H 9.38 0.01 1 727 . 87 ARG HA H 5.46 0.01 1 728 . 87 ARG HB2 H 1.42 0.01 2 729 . 87 ARG HB3 H 1.61 0.01 2 730 . 87 ARG HG2 H 1.40 0.01 1 731 . 87 ARG HG3 H 1.40 0.01 1 732 . 87 ARG HD2 H 3.10 0.01 1 733 . 87 ARG HD3 H 3.10 0.01 1 734 . 87 ARG C C 176.20 0.1 1 735 . 87 ARG CA C 53.47 0.1 1 736 . 87 ARG CB C 34.10 0.1 1 737 . 87 ARG CG C 27.42 0.1 1 738 . 87 ARG CD C 43.71 0.1 1 739 . 87 ARG N N 119.00 0.1 1 740 . 88 VAL H H 8.57 0.01 1 741 . 88 VAL HA H 3.89 0.01 1 742 . 88 VAL HB H 2.20 0.01 1 743 . 88 VAL HG1 H 0.69 0.01 2 744 . 88 VAL HG2 H 0.58 0.01 2 745 . 88 VAL C C 176.90 0.1 1 746 . 88 VAL CA C 63.69 0.1 1 747 . 88 VAL CB C 32.18 0.1 1 748 . 88 VAL CG1 C 22.34 0.1 2 749 . 88 VAL CG2 C 20.80 0.1 2 750 . 88 VAL N N 123.80 0.1 1 751 . 89 VAL H H 9.30 0.01 1 752 . 89 VAL HA H 4.15 0.01 1 753 . 89 VAL HB H 1.85 0.01 1 754 . 89 VAL HG1 H 0.97 0.01 1 755 . 89 VAL HG2 H 0.97 0.01 1 756 . 89 VAL C C 175.30 0.1 1 757 . 89 VAL CA C 64.04 0.1 1 758 . 89 VAL CB C 32.50 0.1 1 759 . 89 VAL CG1 C 20.86 0.1 1 760 . 89 VAL CG2 C 21.98 0.1 1 761 . 89 VAL N N 130.70 0.1 1 762 . 90 ARG H H 7.62 0.01 1 763 . 90 ARG HA H 4.52 0.01 1 764 . 90 ARG HB2 H 1.87 0.01 2 765 . 90 ARG HB3 H 1.95 0.01 2 766 . 90 ARG HG2 H 1.62 0.01 2 767 . 90 ARG HG3 H 1.52 0.01 2 768 . 90 ARG HD2 H 3.29 0.01 1 769 . 90 ARG HD3 H 3.29 0.01 1 770 . 90 ARG C C 172.70 0.1 1 771 . 90 ARG CA C 55.42 0.1 1 772 . 90 ARG CB C 33.76 0.1 1 773 . 90 ARG CG C 27.20 0.1 1 774 . 90 ARG CD C 43.16 0.1 1 775 . 90 ARG N N 116.80 0.1 1 776 . 91 ALA H H 8.91 0.01 1 777 . 91 ALA HA H 5.07 0.01 1 778 . 91 ALA HB H 1.34 0.01 1 779 . 91 ALA C C 175.10 0.1 1 780 . 91 ALA CA C 51.84 0.1 1 781 . 91 ALA CB C 22.04 0.1 1 782 . 91 ALA N N 126.30 0.1 1 783 . 92 ASP H H 8.90 0.01 1 784 . 92 ASP HA H 4.87 0.01 1 785 . 92 ASP HB2 H 2.58 0.01 2 786 . 92 ASP HB3 H 2.85 0.01 2 787 . 92 ASP C C 175.90 0.1 1 788 . 92 ASP CA C 53.09 0.1 1 789 . 92 ASP CB C 42.09 0.1 1 790 . 92 ASP N N 123.80 0.1 1 791 . 93 GLY H H 8.78 0.01 1 792 . 93 GLY HA2 H 4.02 0.01 2 793 . 93 GLY HA3 H 3.66 0.01 2 794 . 93 GLY C C 174.80 0.1 1 795 . 93 GLY CA C 46.87 0.1 1 796 . 93 GLY N N 114.50 0.1 1 797 . 94 LEU H H 8.59 0.01 1 798 . 94 LEU HA H 3.91 0.01 1 799 . 94 LEU HB2 H 1.26 0.01 2 800 . 94 LEU HB3 H 1.28 0.01 2 801 . 94 LEU HG H 0.25 0.01 1 802 . 94 LEU HD1 H 0.70 0.01 1 803 . 94 LEU HD2 H 0.70 0.01 1 804 . 94 LEU C C 175.40 0.1 1 805 . 94 LEU CA C 55.49 0.1 1 806 . 94 LEU CB C 42.09 0.1 1 807 . 94 LEU CG C 21.91 0.1 1 808 . 94 LEU CD1 C 24.72 0.1 1 809 . 94 LEU CD2 C 24.72 0.1 1 810 . 94 LEU N N 126.40 0.1 1 811 . 95 TYR H H 7.88 0.01 1 812 . 95 TYR HA H 5.15 0.01 1 813 . 95 TYR HB2 H 3.08 0.01 2 814 . 95 TYR HB3 H 3.14 0.01 2 815 . 95 TYR HD1 H 7.29 0.01 1 816 . 95 TYR HD2 H 7.29 0.01 1 817 . 95 TYR HE1 H 6.85 0.01 1 818 . 95 TYR HE2 H 6.85 0.01 1 819 . 95 TYR C C 175.40 0.1 1 820 . 95 TYR CA C 58.05 0.1 1 821 . 95 TYR CB C 39.26 0.1 1 822 . 95 TYR CD1 C 133.5 0.1 1 823 . 95 TYR CD2 C 133.5 0.1 1 824 . 95 TYR CE1 C 118.3 0.1 1 825 . 95 TYR CE2 C 118.3 0.1 1 826 . 95 TYR N N 119.20 0.1 1 827 . 96 VAL H H 8.82 0.01 1 828 . 96 VAL HA H 4.73 0.01 1 829 . 96 VAL HB H 2.10 0.01 1 830 . 96 VAL HG1 H 0.85 0.01 1 831 . 96 VAL HG2 H 0.85 0.01 1 832 . 96 VAL C C 174.40 0.1 1 833 . 96 VAL CA C 60.75 0.1 1 834 . 96 VAL CB C 36.20 0.1 1 835 . 96 VAL CG1 C 22.28 0.1 1 836 . 96 VAL CG2 C 22.28 0.1 1 837 . 96 VAL N N 126.10 0.1 1 838 . 97 ASP H H 8.90 0.01 1 839 . 97 ASP HA H 5.39 0.01 1 840 . 97 ASP HB2 H 2.50 0.01 2 841 . 97 ASP HB3 H 2.68 0.01 2 842 . 97 ASP C C 175.40 0.1 1 843 . 97 ASP CA C 53.59 0.1 1 844 . 97 ASP CB C 43.09 0.1 1 845 . 97 ASP N N 126.60 0.1 1 846 . 98 LEU H H 9.07 0.01 1 847 . 98 LEU HA H 5.37 0.01 1 848 . 98 LEU HB2 H 1.34 0.01 2 849 . 98 LEU HB3 H 1.71 0.01 2 850 . 98 LEU HG H 1.49 0.01 1 851 . 98 LEU HD1 H 0.78 0.01 1 852 . 98 LEU HD2 H 0.78 0.01 1 853 . 98 LEU C C 175.50 0.1 1 854 . 98 LEU CA C 53.08 0.1 1 855 . 98 LEU CB C 46.90 0.1 1 856 . 98 LEU CG C 26.53 0.1 1 857 . 98 LEU CD1 C 24.41 0.1 1 858 . 98 LEU CD2 C 24.41 0.1 1 859 . 98 LEU N N 121.90 0.1 1 860 . 99 ARG H H 8.70 0.01 1 861 . 99 ARG HA H 5.19 0.01 1 862 . 99 ARG HB2 H 1.65 0.01 2 863 . 99 ARG HB3 H 1.92 0.01 2 864 . 99 ARG HG2 H 1.71 0.01 1 865 . 99 ARG HG3 H 1.71 0.01 1 866 . 99 ARG HD2 H 3.32 0.01 1 867 . 99 ARG HD3 H 3.32 0.01 1 868 . 99 ARG C C 176.20 0.1 1 869 . 99 ARG CA C 53.55 0.1 1 870 . 99 ARG CB C 34.08 0.1 1 871 . 99 ARG CG C 28.25 0.1 1 872 . 99 ARG CD C 43.19 0.1 1 873 . 99 ARG N N 117.90 0.1 1 874 . 100 ARG H H 10.14 0.01 1 875 . 100 ARG HA H 4.11 0.01 1 876 . 100 ARG HB2 H 1.63 0.01 2 877 . 100 ARG HB3 H 1.73 0.01 2 878 . 100 ARG HG2 H 1.19 0.01 1 879 . 100 ARG HG3 H 1.19 0.01 1 880 . 100 ARG HD2 H 2.98 0.01 1 881 . 100 ARG HD3 H 2.98 0.01 1 882 . 100 ARG C C 174.80 0.1 1 883 . 100 ARG CA C 58.46 0.1 1 884 . 100 ARG CB C 30.20 0.1 1 885 . 100 ARG CG C 27.79 0.1 1 886 . 100 ARG CD C 43.83 0.1 1 887 . 100 ARG N N 124.10 0.1 1 888 . 101 PHE H H 8.20 0.01 1 889 . 101 PHE HA H 4.57 0.01 1 890 . 101 PHE HB2 H 2.60 0.01 2 891 . 101 PHE HB3 H 2.70 0.01 2 892 . 101 PHE HD1 H 7.36 0.01 1 893 . 101 PHE HD2 H 7.36 0.01 1 894 . 101 PHE HE1 H 7.05 0.01 1 895 . 101 PHE HE2 H 7.05 0.01 1 896 . 101 PHE C C 172.90 0.1 1 897 . 101 PHE CA C 57.22 0.1 1 898 . 101 PHE CB C 40.85 0.1 1 899 . 101 PHE CD1 C 131.68 0.1 1 900 . 101 PHE CD2 C 131.68 0.1 1 901 . 101 PHE CE1 C 131.68 0.1 1 902 . 101 PHE CE2 C 131.68 0.1 1 903 . 101 PHE N N 125.60 0.1 1 904 . 102 PHE H H 7.42 0.01 1 905 . 102 PHE HA H 4.23 0.01 1 906 . 102 PHE HB2 H 2.75 0.01 2 907 . 102 PHE HB3 H 3.05 0.01 2 908 . 102 PHE CA C 59.68 0.1 1 909 . 102 PHE CB C 40.96 0.1 1 910 . 102 PHE N N 129.90 0.1 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 12 '12,12,11,11,11,10' '133,133,133,132' stop_ save_