data_5680 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Letter to the Editor: Sequence-specific assignment and secondary structure determination of the 195-residue complex formed by the Mycobacterium tuberculosis proteins CFP-10 and ESAT-6. Towards an understanding of their role in tuberculosis pathogenesis ; _BMRB_accession_number 5680 _BMRB_flat_file_name bmr5680.str _Entry_type original _Submission_date 2003-01-31 _Accession_date 2003-01-31 _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 Renshaw Philip S. . 2 Veverka Vaclav . . 3 Kelly Geoff . . 4 Frenkiel Thomas A. . 5 Williamson Richard A. . 6 Gordon Stephen V. . 7 Hewinson R. Glyn . 8 Carr Mark D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 937 "13C chemical shifts" 533 "15N chemical shifts" 194 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-11-29 original author . stop_ _Original_release_date 2004-11-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Sequence-specific assignment and secondary structure determination of the 195-residue complex formed by the Mycobacterium tuberculosis proteins CFP-10 and ESAT-6. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Renshaw Philip S. . 2 Veverka Vaclav . . 3 Kelly Geoff . . 4 Frenkiel Thomas A. . 5 Williamson Richard A. . 6 Gordon Stephen V. . 7 Hewinson R. Glyn . 8 Carr Mark D. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 30 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 225 _Page_last 226 _Year 2004 _Details . loop_ _Keyword CFP-10 ESAT-6 'NMR resonance assignments' 'secondary structure' tuberculosis stop_ save_ ################################## # Molecular system description # ################################## save_system_CFP-10_ESAT-6 _Saveframe_category molecular_system _Mol_system_name 'CFP-10 in complex with unlabelled ESAT-6' _Abbreviation_common CFP-10.ESAT-6 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CFP-10 $CFP-10 ESAT-6 $ESAT-6 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state complex _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'Secreted antigenic proteins of unknown function' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CFP-10 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Culture Filtrate Protein of 10 kDa' _Abbreviation_common CFP-10 _Molecular_mass 10662 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; MAEMKTDAATLAQEAGNFER ISGDLKTQIDQVESTAGSLQ GQWRGAAGTAAQAAVVRFQE AANKQKQELDEISTNIRQAG VQYSRADEEQQQALSSQMGF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 ALA 3 2 GLU 4 3 MET 5 4 LYS 6 5 THR 7 6 ASP 8 7 ALA 9 8 ALA 10 9 THR 11 10 LEU 12 11 ALA 13 12 GLN 14 13 GLU 15 14 ALA 16 15 GLY 17 16 ASN 18 17 PHE 19 18 GLU 20 19 ARG 21 20 ILE 22 21 SER 23 22 GLY 24 23 ASP 25 24 LEU 26 25 LYS 27 26 THR 28 27 GLN 29 28 ILE 30 29 ASP 31 30 GLN 32 31 VAL 33 32 GLU 34 33 SER 35 34 THR 36 35 ALA 37 36 GLY 38 37 SER 39 38 LEU 40 39 GLN 41 40 GLY 42 41 GLN 43 42 TRP 44 43 ARG 45 44 GLY 46 45 ALA 47 46 ALA 48 47 GLY 49 48 THR 50 49 ALA 51 50 ALA 52 51 GLN 53 52 ALA 54 53 ALA 55 54 VAL 56 55 VAL 57 56 ARG 58 57 PHE 59 58 GLN 60 59 GLU 61 60 ALA 62 61 ALA 63 62 ASN 64 63 LYS 65 64 GLN 66 65 LYS 67 66 GLN 68 67 GLU 69 68 LEU 70 69 ASP 71 70 GLU 72 71 ILE 73 72 SER 74 73 THR 75 74 ASN 76 75 ILE 77 76 ARG 78 77 GLN 79 78 ALA 80 79 GLY 81 80 VAL 82 81 GLN 83 82 TYR 84 83 SER 85 84 ARG 86 85 ALA 87 86 ASP 88 87 GLU 89 88 GLU 90 89 GLN 91 90 GLN 92 91 GLN 93 92 ALA 94 93 LEU 95 94 SER 96 95 SER 97 96 GLN 98 97 MET 99 98 GLY 100 99 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1WA8 "Solution Structure Of The Cfp-10.Esat-6 Complex. Major Virulence Determinants Of Pathogenic Mycobacteria" 98.95 95 100.00 100.00 1.02e-57 PDB 3FAV "Structure Of The Cfp10-esat6 Complex From Mycobacterium Tuberculosis" 98.95 94 100.00 100.00 9.95e-58 DBJ BAL68013 "6 kDa early secretory antigenic target ESXA [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 100.00 95 100.00 100.00 9.52e-59 DBJ BAQ08112 "6 kDa early secretory antigenic target ESXA [Mycobacterium tuberculosis str. Kurono]" 100.00 95 100.00 100.00 9.52e-59 DBJ GAA43757 "ESAT-6 like 6 kDa early secretory antigenic target [Mycobacterium tuberculosis NCGM2209]" 100.00 95 100.00 100.00 9.52e-59 EMBL CAA56099 "6-kDa early secretory antigenic target [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 100.00 95 100.00 100.00 9.52e-59 EMBL CAD96091 "6 KDA EARLY SECRETORY ANTIGENIC TARGET ESAT6 (ESAT-6) [Mycobacterium bovis AF2122/97]" 100.00 95 100.00 100.00 9.52e-59 EMBL CCC28958 "6 KDA early secretory antigenic target ESXA (ESAT-6) [Mycobacterium africanum GM041182]" 100.00 95 100.00 100.00 9.52e-59 EMBL CCC46228 "6 KDA early secretory antigenic target ESXA (ESAT-6) [Mycobacterium canettii CIPT 140010059]" 100.00 95 100.00 100.00 9.52e-59 EMBL CCE39298 "esxA [Mycobacterium tuberculosis UT205]" 100.00 95 100.00 100.00 9.52e-59 GB AAC44033 "Esat6 [Mycobacterium bovis]" 100.00 95 100.00 100.00 9.52e-59 GB AAC83446 "early secreted antigenic target 6 kDa [Mycobacterium tuberculosis H37Rv]" 73.68 70 100.00 100.00 3.19e-40 GB AAK48357 "early secretory antigenic target, 6 kDa [Mycobacterium tuberculosis CDC1551]" 100.00 95 100.00 100.00 9.52e-59 GB AAL16896 "early secretory antigen ESAT-6 [Mycobacterium tuberculosis]" 100.00 95 100.00 100.00 9.52e-59 GB AAO62007 "secreted low molecular-mass T-cell antigen ESAT6 [Mycobacterium tuberculosis]" 100.00 95 100.00 100.00 9.52e-59 PRF 2209337A "Esat6 protein" 100.00 95 100.00 100.00 9.52e-59 REF NP_338543 "early secretory antigenic target, 6 kDa [Mycobacterium tuberculosis CDC1551]" 100.00 95 100.00 100.00 9.52e-59 REF NP_857542 "hypothetical protein Mb3905 [Mycobacterium bovis AF2122/97]" 100.00 95 100.00 100.00 9.52e-59 REF WP_003399963 "MULTISPECIES: hypothetical protein [Mycobacterium tuberculosis complex]" 100.00 95 100.00 100.00 9.52e-59 REF WP_003909104 "hypothetical protein [Mycobacterium tuberculosis]" 100.00 95 98.95 98.95 8.13e-57 REF WP_023349865 "hypothetical protein [Mycobacterium bovis]" 100.00 95 98.95 98.95 7.15e-58 SP P0A565 "RecName: Full=6 kDa early secretory antigenic target; AltName: Full=ESAT-6 [Mycobacterium bovis AF2122/97]" 100.00 95 100.00 100.00 9.52e-59 SP P9WNK6 "RecName: Full=6 kDa early secretory antigenic target; AltName: Full=ESAT-6 [Mycobacterium tuberculosis CDC1551]" 100.00 95 100.00 100.00 9.52e-59 SP P9WNK7 "RecName: Full=6 kDa early secretory antigenic target; AltName: Full=ESAT-6 [Mycobacterium tuberculosis H37Rv]" 100.00 95 100.00 100.00 9.52e-59 stop_ save_ save_ESAT-6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ESAT-6 _Abbreviation_common ESAT-6 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 95 _Mol_residue_sequence ; MTEQQWNFAGIEAAASAIQG NVTSIHSLLDEGKQSLTKLA AAWGGSGSEAYQGVQQKWDA TATELNNALQNLARTISEAG QAMASTEGNVTGMFA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 GLU 4 GLN 5 GLN 6 TRP 7 ASN 8 PHE 9 ALA 10 GLY 11 ILE 12 GLU 13 ALA 14 ALA 15 ALA 16 SER 17 ALA 18 ILE 19 GLN 20 GLY 21 ASN 22 VAL 23 THR 24 SER 25 ILE 26 HIS 27 SER 28 LEU 29 LEU 30 ASP 31 GLU 32 GLY 33 LYS 34 GLN 35 SER 36 LEU 37 THR 38 LYS 39 LEU 40 ALA 41 ALA 42 ALA 43 TRP 44 GLY 45 GLY 46 SER 47 GLY 48 SER 49 GLU 50 ALA 51 TYR 52 GLN 53 GLY 54 VAL 55 GLN 56 GLN 57 LYS 58 TRP 59 ASP 60 ALA 61 THR 62 ALA 63 THR 64 GLU 65 LEU 66 ASN 67 ASN 68 ALA 69 LEU 70 GLN 71 ASN 72 LEU 73 ALA 74 ARG 75 THR 76 ILE 77 SER 78 GLU 79 ALA 80 GLY 81 GLN 82 ALA 83 MET 84 ALA 85 SER 86 THR 87 GLU 88 GLY 89 ASN 90 VAL 91 THR 92 GLY 93 MET 94 PHE 95 ALA stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT P0A565 '6 kDa early secretory antigenic target (ESAT-6)' 100.00 95 100.00 100.00 3.63e-46 SWISS-PROT P0A564 '6 kDa early secretory antigenic target (ESAT-6)' 100.00 95 100.00 100.00 3.63e-46 REF YP_002077444 '6 kda early secretory antigenic target esxA (Esat-6) [Mycobacterium tuberculosis C]' 100.00 95 100.00 100.00 3.63e-46 REF YP_001289837 '6 kDa early secretory antigenic target esxA (Esat-6) [Mycobacterium tuberculosis F11]' 100.00 95 100.00 100.00 3.63e-46 REF YP_001285265 'early secretory antigenic target EsxA [Mycobacterium tuberculosis H37Ra]' 100.00 95 100.00 100.00 3.63e-46 REF NP_857542 '6 kDa early secretory antigenic target EsaT6 (EsaT-6) [Mycobacterium bovis AF2122/97]' 100.00 95 100.00 100.00 3.63e-46 REF NP_338543 'early secretory antigenic target, 6 kDa [Mycobacterium tuberculosis CDC1551]' 100.00 95 100.00 100.00 3.63e-46 PRF 2209337A 'Esat6 protein' 100.00 95 100.00 100.00 3.63e-46 GenBank AAO62007 'secreted low molecular-mass T-cell antigen ESAT6 [Mycobacterium tuberculosis]' 100.00 95 100.00 100.00 3.63e-46 GenBank AAL16896 'early secretory antigen ESAT-6 [Mycobacterium tuberculosis]' 100.00 95 100.00 100.00 3.63e-46 GenBank AAK48357 'early secretory antigenic target, 6 kDa [Mycobacterium tuberculosis CDC1551]' 100.00 95 100.00 100.00 3.63e-46 GenBank AAC83446 'early secreted antigenic target 6 kDa; ESAT-6 [Mycobacterium tuberculosis]' 73.68 70 100.00 100.00 9.93e-32 GenBank AAC44033 'Esat6 [Mycobacterium bovis]' 100.00 95 100.00 100.00 3.63e-46 EMBL CAE55648 '6 KDA EARLY SECRETORY ANTIGENIC TARGET ESXA (ESAT-6) [Mycobacterium tuberculosis H37Rv]' 100.00 95 100.00 100.00 3.63e-46 EMBL CAD96091 '6 KDA EARLY SECRETORY ANTIGENIC TARGET ESAT6 (ESAT-6) [Mycobacterium bovis AF2122/97]' 100.00 95 100.00 100.00 3.63e-46 EMBL CAA56099 '6-kDa early secretory antigenic target [Mycobacterium tuberculosis]' 100.00 95 100.00 100.00 3.63e-46 PDB 1WA8 'Solution Structure Of The Cfp-10.Esat-6 Complex. Major Virulence Determinants Of Pathogenic Mycobacteria' 98.95 95 100.00 100.00 2.24e-45 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 _Gene_mnemonic $CFP-10 'Mycobacterium tuberculosis' 1773 Eubacteria . Mycobacterium 'tuberculosis and bovis' 'H37Rv (tuberculosis) and AN5 (bovis)' esxB $ESAT-6 'Mycobacterium tuberculosis' 1773 Eubacteria . Mycobacterium 'tuberculosis and bovis' 'H37Rv (tuberculosis) and AN5 (bovis)' esxA stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $CFP-10 'recombinant technology' 'E. coli' Escherichia coli 'BL21 (DE3)' plasmid pET28a $ESAT-6 'recombinant technology' 'E. coli' Escherichia coli 'BL21 (DE3)' plasmid pET21a 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CFP-10 . mM 0.9 1.5 '[U-13C; U-15N]' $ESAT-6 . mM 0.9 1.5 '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_15N/1H_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/1H HSQC' _Sample_label . save_ save_15N/1H_TOCSY-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/1H TOCSY-HSQC' _Sample_label . save_ save_15N/1H_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/1H NOESY-HSQC' _Sample_label . save_ save_13C/1H_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/1H HCCH-TOCSY' _Sample_label . save_ save_13C/1H_HMQC-NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/1H HMQC-NOESY' _Sample_label . save_ save_15N/13C/1H_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/13C/1H HNCACB' _Sample_label . save_ save_15N/13C/1H_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/13C/1H CBCA(CO)NH' _Sample_label . save_ save_15N/13C/1H_HAHB(CBCACO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/13C/1H HAHB(CBCACO)NH' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/1H HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/1H TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/1H NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/1H HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/1H HMQC-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/13C/1H HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/13C/1H CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/13C/1H HAHB(CBCACO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 na temperature 308 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 . 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_cs_CFP-10_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label TOCSY NOESY '15N/1H HSQC' '15N/1H TOCSY-HSQC' '15N/1H NOESY-HSQC' '13C/1H HCCH-TOCSY' '13C/1H HMQC-NOESY' '15N/13C/1H HNCACB' '15N/13C/1H CBCA(CO)NH' '15N/13C/1H HAHB(CBCACO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name CFP-10 _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 . 2 ALA CA C 51.916 0.30 1 2 . 2 ALA HA H 4.090 0.02 1 3 . 2 ALA CB C 19.413 0.30 1 4 . 2 ALA HB H 1.530 0.02 1 5 . 3 GLU CA C 56.604 0.30 1 6 . 3 GLU HA H 4.373 0.02 1 7 . 3 GLU CB C 30.352 0.30 1 8 . 3 GLU HB2 H 2.049 0.02 1 9 . 3 GLU HB3 H 1.989 0.02 1 10 . 3 GLU CG C 36.602 0.30 1 11 . 3 GLU HG2 H 2.286 0.02 2 12 . 4 MET H H 8.511 0.02 1 13 . 4 MET N N 122.670 0.20 1 14 . 4 MET CA C 55.354 0.30 1 15 . 4 MET HA H 4.508 0.02 1 16 . 4 MET CB C 33.165 0.30 1 17 . 4 MET HB2 H 2.089 0.02 1 18 . 4 MET HB3 H 2.049 0.02 1 19 . 4 MET CG C 32.227 0.30 1 20 . 4 MET HG2 H 2.609 0.02 1 21 . 4 MET HG3 H 2.559 0.02 1 22 . 5 LYS H H 8.432 0.02 1 23 . 5 LYS N N 123.543 0.20 1 24 . 5 LYS CA C 56.291 0.30 1 25 . 5 LYS HA H 4.443 0.02 1 26 . 5 LYS CB C 33.165 0.30 1 27 . 5 LYS HB2 H 1.875 0.02 1 28 . 5 LYS HB3 H 1.835 0.02 1 29 . 5 LYS CG C 25.039 0.30 1 30 . 5 LYS HG2 H 1.489 0.02 1 31 . 5 LYS HG3 H 1.448 0.02 1 32 . 5 LYS CD C 29.102 0.30 1 33 . 5 LYS HD2 H 1.709 0.02 2 34 . 5 LYS CE C 42.228 0.30 1 35 . 5 LYS HE2 H 3.015 0.02 1 36 . 6 THR H H 8.126 0.02 1 37 . 6 THR N N 115.463 0.20 1 38 . 6 THR CA C 62.229 0.30 1 39 . 6 THR HA H 4.363 0.02 1 40 . 6 THR CB C 70.043 0.30 1 41 . 6 THR HB H 4.227 0.02 1 42 . 6 THR CG2 C 21.681 0.30 1 43 . 6 THR HG2 H 1.213 0.02 1 44 . 7 ASP H H 8.379 0.02 1 45 . 7 ASP N N 122.888 0.20 1 46 . 7 ASP CA C 54.466 0.30 1 47 . 7 ASP HA H 4.617 0.02 1 48 . 7 ASP CB C 41.236 0.30 1 49 . 7 ASP HB2 H 2.779 0.02 1 50 . 7 ASP HB3 H 2.736 0.02 1 51 . 8 ALA H H 8.329 0.02 1 52 . 8 ALA N N 124.199 0.20 1 53 . 8 ALA CA C 54.729 0.30 1 54 . 8 ALA HA H 4.080 0.02 1 55 . 8 ALA CB C 18.476 0.30 1 56 . 8 ALA HB H 1.450 0.02 1 57 . 9 ALA H H 8.244 0.02 1 58 . 9 ALA N N 121.360 0.20 1 59 . 9 ALA CA C 54.416 0.30 1 60 . 9 ALA HA H 4.295 0.02 1 61 . 9 ALA CB C 18.163 0.30 1 62 . 9 ALA HB H 1.514 0.02 1 63 . 10 THR H H 8.005 0.02 1 64 . 10 THR N N 114.808 0.20 1 65 . 10 THR CA C 65.042 0.30 1 66 . 10 THR HA H 4.132 0.02 1 67 . 10 THR CB C 69.105 0.30 1 68 . 10 THR HB H 4.340 0.02 1 69 . 10 THR CG2 C 21.914 0.30 1 70 . 10 THR HG2 H 1.323 0.02 1 71 . 11 LEU H H 7.976 0.02 1 72 . 11 LEU N N 122.451 0.20 1 73 . 11 LEU CA C 57.854 0.30 1 74 . 11 LEU HA H 4.122 0.02 1 75 . 11 LEU CB C 41.603 0.30 1 76 . 11 LEU HB2 H 1.758 0.02 1 77 . 11 LEU HB3 H 1.519 0.02 1 78 . 11 LEU CG C 27.227 0.30 1 79 . 11 LEU CD1 C 24.414 0.30 1 80 . 11 LEU HD1 H 0.860 0.02 1 81 . 11 LEU CD2 C 25.351 0.30 1 82 . 11 LEU HD2 H 0.830 0.02 1 83 . 11 LEU HG H 1.710 0.02 1 84 . 12 ALA H H 7.923 0.02 1 85 . 12 ALA N N 120.268 0.20 1 86 . 12 ALA CA C 55.354 0.30 1 87 . 12 ALA HA H 4.009 0.02 1 88 . 12 ALA CB C 18.163 0.30 1 89 . 12 ALA HB H 1.513 0.02 1 90 . 13 GLN H H 7.965 0.02 1 91 . 13 GLN N N 118.084 0.20 1 92 . 13 GLN CA C 58.792 0.30 1 93 . 13 GLN HA H 4.159 0.02 1 94 . 13 GLN CB C 28.477 0.30 1 95 . 13 GLN HB2 H 2.281 0.02 1 96 . 13 GLN HB3 H 2.237 0.02 1 97 . 13 GLN CG C 34.102 0.30 1 98 . 13 GLN HG2 H 2.520 0.02 1 99 . 13 GLN HG3 H 2.445 0.02 1 100 . 14 GLU H H 8.306 0.02 1 101 . 14 GLU N N 121.796 0.20 1 102 . 14 GLU CA C 58.167 0.30 1 103 . 14 GLU HA H 4.239 0.02 1 104 . 14 GLU CB C 28.653 0.30 1 105 . 14 GLU HB2 H 2.203 0.02 1 106 . 14 GLU HB3 H 2.008 0.02 1 107 . 14 GLU CG C 35.977 0.30 1 108 . 14 GLU HG2 H 2.285 0.02 2 109 . 15 ALA H H 8.811 0.02 1 110 . 15 ALA N N 123.543 0.20 1 111 . 15 ALA CA C 55.666 0.30 1 112 . 15 ALA HA H 4.127 0.02 1 113 . 15 ALA CB C 18.163 0.30 1 114 . 15 ALA HB H 1.452 0.02 1 115 . 16 GLY H H 7.837 0.02 1 116 . 16 GLY N N 104.981 0.20 1 117 . 16 GLY CA C 46.934 0.30 1 118 . 16 GLY HA2 H 3.951 0.02 1 119 . 16 GLY HA3 H 3.847 0.02 1 120 . 17 ASN H H 7.807 0.02 1 121 . 17 ASN N N 122.888 0.20 1 122 . 17 ASN CA C 56.285 0.30 1 123 . 17 ASN HA H 4.662 0.02 1 124 . 17 ASN CB C 38.402 0.30 1 125 . 17 ASN HB2 H 3.167 0.02 1 126 . 17 ASN HB3 H 2.949 0.02 1 127 . 18 PHE H H 8.828 0.02 1 128 . 18 PHE N N 121.141 0.20 1 129 . 18 PHE CA C 63.553 0.30 1 130 . 18 PHE HA H 3.959 0.02 1 131 . 18 PHE CB C 38.459 0.30 1 132 . 18 PHE HB2 H 3.509 0.02 1 133 . 18 PHE HB3 H 3.077 0.02 1 134 . 18 PHE HD1 H 7.339 0.02 2 135 . 18 PHE HE1 H 7.135 0.02 2 136 . 19 GLU H H 8.246 0.02 1 137 . 19 GLU N N 118.739 0.20 1 138 . 19 GLU CA C 59.417 0.30 1 139 . 19 GLU HA H 4.046 0.02 1 140 . 19 GLU CB C 29.727 0.30 1 141 . 19 GLU HB2 H 2.204 0.02 1 142 . 19 GLU HB3 H 2.172 0.02 1 143 . 19 GLU CG C 36.290 0.30 1 144 . 19 GLU HG2 H 2.468 0.02 1 145 . 19 GLU HG3 H 2.262 0.02 1 146 . 20 ARG H H 7.742 0.02 1 147 . 20 ARG N N 123.325 0.20 1 148 . 20 ARG CA C 59.729 0.30 1 149 . 20 ARG HA H 4.082 0.02 1 150 . 20 ARG CB C 28.789 0.30 1 151 . 20 ARG HB2 H 2.389 0.02 1 152 . 20 ARG HB3 H 2.032 0.02 1 153 . 20 ARG CG C 26.289 0.30 1 154 . 20 ARG HG2 H 1.901 0.02 1 155 . 20 ARG HG3 H 1.649 0.02 1 156 . 20 ARG CD C 42.853 0.30 1 157 . 20 ARG HD2 H 3.238 0.02 1 158 . 20 ARG HD3 H 3.172 0.02 1 159 . 21 ILE H H 8.248 0.02 1 160 . 21 ILE N N 122.670 0.20 1 161 . 21 ILE CA C 65.980 0.30 1 162 . 21 ILE HA H 3.429 0.02 1 163 . 21 ILE CB C 38.790 0.30 1 164 . 21 ILE HB H 1.619 0.02 1 165 . 21 ILE CG2 C 16.913 0.30 1 166 . 21 ILE HG2 H 0.800 0.02 1 167 . 21 ILE HG12 H 1.715 0.02 1 168 . 21 ILE HG13 H 1.703 0.02 1 169 . 21 ILE CD1 C 15.351 0.30 1 170 . 21 ILE HD1 H 0.767 0.02 1 171 . 22 SER H H 8.564 0.02 1 172 . 22 SER N N 113.279 0.20 1 173 . 22 SER CA C 60.925 0.30 1 174 . 22 SER HA H 3.954 0.02 1 175 . 22 SER CB C 62.906 0.30 1 176 . 22 SER HB2 H 3.728 0.02 1 177 . 22 SER HB3 H 3.712 0.02 1 178 . 23 GLY H H 8.166 0.02 1 179 . 23 GLY N N 106.728 0.20 1 180 . 23 GLY CA C 47.455 0.30 1 181 . 23 GLY HA2 H 4.073 0.02 1 182 . 23 GLY HA3 H 3.856 0.02 1 183 . 24 ASP H H 8.340 0.02 1 184 . 24 ASP N N 124.635 0.20 1 185 . 24 ASP CA C 57.485 0.30 1 186 . 24 ASP HA H 4.551 0.02 1 187 . 24 ASP CB C 40.574 0.30 1 188 . 24 ASP HB2 H 2.907 0.02 1 189 . 24 ASP HB3 H 2.699 0.02 1 190 . 25 LEU H H 8.994 0.02 1 191 . 25 LEU N N 122.670 0.20 1 192 . 25 LEU CA C 58.792 0.30 1 193 . 25 LEU HA H 3.945 0.02 1 194 . 25 LEU CB C 42.853 0.30 1 195 . 25 LEU HB2 H 2.085 0.02 1 196 . 25 LEU HB3 H 1.544 0.02 1 197 . 25 LEU CG C 28.164 0.30 1 198 . 25 LEU CD1 C 25.976 0.30 1 199 . 25 LEU HD1 H 0.993 0.02 1 200 . 25 LEU CD2 C 26.601 0.30 1 201 . 25 LEU HD2 H 0.945 0.02 1 202 . 25 LEU HG H 1.713 0.02 1 203 . 26 LYS H H 8.506 0.02 1 204 . 26 LYS N N 118.521 0.20 1 205 . 26 LYS CA C 61.917 0.30 1 206 . 26 LYS HA H 3.720 0.02 1 207 . 26 LYS CB C 32.227 0.30 1 208 . 26 LYS HB2 H 2.093 0.02 1 209 . 26 LYS HB3 H 1.897 0.02 1 210 . 26 LYS CG C 27.539 0.30 1 211 . 26 LYS HG2 H 1.109 0.02 2 212 . 26 LYS CD C 30.352 0.30 1 213 . 26 LYS HD2 H 1.776 0.02 2 214 . 26 LYS CE C 41.915 0.30 1 215 . 26 LYS HE2 H 2.903 0.02 1 216 . 26 LYS HE3 H 2.852 0.02 1 217 . 27 THR H H 8.160 0.02 1 218 . 27 THR N N 115.682 0.20 1 219 . 27 THR CA C 66.917 0.30 1 220 . 27 THR HA H 4.041 0.02 1 221 . 27 THR CB C 68.793 0.30 1 222 . 27 THR HB H 4.474 0.02 1 223 . 27 THR CG2 C 21.914 0.30 1 224 . 27 THR HG2 H 1.288 0.02 1 225 . 28 GLN H H 8.120 0.02 1 226 . 28 GLN N N 120.268 0.20 1 227 . 28 GLN CA C 59.417 0.30 1 228 . 28 GLN HA H 3.858 0.02 1 229 . 28 GLN CB C 29.269 0.30 1 230 . 28 GLN HB2 H 2.251 0.02 1 231 . 28 GLN HB3 H 2.065 0.02 1 232 . 28 GLN CG C 34.102 0.30 1 233 . 28 GLN HG2 H 2.602 0.02 1 234 . 28 GLN HG3 H 2.220 0.02 1 235 . 29 ILE H H 8.605 0.02 1 236 . 29 ILE N N 119.613 0.20 1 237 . 29 ILE CA C 66.917 0.30 1 238 . 29 ILE HA H 3.644 0.02 1 239 . 29 ILE CB C 38.477 0.30 1 240 . 29 ILE HB H 2.093 0.02 1 241 . 29 ILE CG2 C 19.101 0.30 1 242 . 29 ILE HG2 H 1.086 0.02 1 243 . 29 ILE CG1 C 30.977 0.30 1 244 . 29 ILE HG12 H 0.996 0.02 1 245 . 29 ILE HG13 H 0.985 0.02 1 246 . 29 ILE CD1 C 13.788 0.30 1 247 . 29 ILE HD1 H 0.783 0.02 1 248 . 30 ASP H H 8.389 0.02 1 249 . 30 ASP N N 120.049 0.20 1 250 . 30 ASP CA C 57.382 0.30 1 251 . 30 ASP HA H 4.535 0.02 1 252 . 30 ASP CB C 39.875 0.30 1 253 . 30 ASP HB2 H 2.935 0.02 1 254 . 30 ASP HB3 H 2.752 0.02 1 255 . 31 GLN H H 8.053 0.02 1 256 . 31 GLN N N 121.360 0.20 1 257 . 31 GLN CA C 59.417 0.30 1 258 . 31 GLN HA H 4.152 0.02 1 259 . 31 GLN CB C 27.852 0.30 1 260 . 31 GLN HB2 H 2.335 0.02 1 261 . 31 GLN HB3 H 2.249 0.02 1 262 . 31 GLN CG C 34.415 0.30 1 263 . 31 GLN HG2 H 2.688 0.02 2 264 . 32 VAL H H 7.978 0.02 1 265 . 32 VAL N N 121.578 0.20 1 266 . 32 VAL CA C 67.542 0.30 1 267 . 32 VAL HA H 3.359 0.02 1 268 . 32 VAL CB C 30.977 0.30 1 269 . 32 VAL HB H 2.225 0.02 1 270 . 32 VAL CG1 C 23.164 0.30 1 271 . 32 VAL HG1 H 0.955 0.02 1 272 . 32 VAL CG2 C 22.226 0.30 1 273 . 32 VAL HG2 H 0.032 0.02 1 274 . 33 GLU H H 8.444 0.02 1 275 . 33 GLU N N 118.739 0.20 1 276 . 33 GLU CA C 60.979 0.30 1 277 . 33 GLU HA H 3.956 0.02 1 278 . 33 GLU CB C 30.039 0.30 1 279 . 33 GLU HB2 H 2.380 0.02 1 280 . 33 GLU HB3 H 2.324 0.02 1 281 . 33 GLU CG C 37.227 0.30 1 282 . 33 GLU HG2 H 2.569 0.02 1 283 . 33 GLU HG3 H 2.361 0.02 1 284 . 34 SER H H 8.512 0.02 1 285 . 34 SER N N 115.245 0.20 1 286 . 34 SER CA C 61.342 0.30 1 287 . 34 SER HA H 4.319 0.02 1 288 . 34 SER CB C 62.731 0.30 1 289 . 34 SER HB2 H 4.064 0.02 1 290 . 34 SER HB3 H 4.039 0.02 1 291 . 35 THR H H 8.549 0.02 1 292 . 35 THR N N 120.923 0.20 1 293 . 35 THR CA C 66.917 0.30 1 294 . 35 THR HA H 3.951 0.02 1 295 . 35 THR CB C 68.167 0.30 1 296 . 35 THR HB H 4.169 0.02 1 297 . 35 THR CG2 C 21.914 0.30 1 298 . 35 THR HG2 H 1.232 0.02 1 299 . 36 ALA H H 8.996 0.02 1 300 . 36 ALA N N 123.325 0.20 1 301 . 36 ALA CA C 55.354 0.30 1 302 . 36 ALA HA H 3.991 0.02 1 303 . 36 ALA CB C 17.851 0.30 1 304 . 36 ALA HB H 1.476 0.02 1 305 . 37 GLY H H 8.391 0.02 1 306 . 37 GLY N N 105.418 0.20 1 307 . 37 GLY CA C 46.912 0.30 1 308 . 37 GLY HA2 H 4.064 0.02 1 309 . 37 GLY HA3 H 4.002 0.02 1 310 . 38 SER H H 7.689 0.02 1 311 . 38 SER N N 116.555 0.20 1 312 . 38 SER CA C 60.804 0.30 1 313 . 38 SER HA H 4.394 0.02 1 314 . 38 SER CB C 63.361 0.30 1 315 . 38 SER HB2 H 4.074 0.02 1 316 . 38 SER HB3 H 4.049 0.02 1 317 . 39 LEU H H 7.213 0.02 1 318 . 39 LEU N N 120.704 0.20 1 319 . 39 LEU CA C 55.354 0.30 1 320 . 39 LEU HA H 3.972 0.02 1 321 . 39 LEU CB C 42.228 0.30 1 322 . 39 LEU HB2 H 1.654 0.02 1 323 . 39 LEU HB3 H 0.985 0.02 1 324 . 39 LEU CG C 26.289 0.30 1 325 . 39 LEU CD1 C 26.289 0.30 1 326 . 39 LEU HD1 H 0.840 0.02 1 327 . 39 LEU CD2 C 22.539 0.30 1 328 . 39 LEU HD2 H 0.547 0.02 1 329 . 39 LEU HG H 1.687 0.02 1 330 . 40 GLN H H 7.186 0.02 1 331 . 40 GLN N N 117.429 0.20 1 332 . 40 GLN CA C 58.167 0.30 1 333 . 40 GLN HA H 3.805 0.02 1 334 . 40 GLN CB C 29.102 0.30 1 335 . 40 GLN HB2 H 2.217 0.02 1 336 . 40 GLN HB3 H 2.110 0.02 1 337 . 40 GLN CG C 33.477 0.30 1 338 . 40 GLN HG2 H 2.512 0.02 2 339 . 41 GLY H H 8.288 0.02 1 340 . 41 GLY N N 107.165 0.20 1 341 . 41 GLY CA C 45.576 0.30 1 342 . 41 GLY HA2 H 3.986 0.02 1 343 . 41 GLY HA3 H 3.888 0.02 1 344 . 42 GLN H H 7.750 0.02 1 345 . 42 GLN N N 116.992 0.20 1 346 . 42 GLN CA C 55.354 0.30 1 347 . 42 GLN HA H 4.280 0.02 1 348 . 42 GLN CB C 29.102 0.30 1 349 . 42 GLN HB2 H 1.952 0.02 1 350 . 42 GLN HB3 H 1.517 0.02 1 351 . 42 GLN CG C 33.790 0.30 1 352 . 42 GLN HG2 H 2.002 0.02 2 353 . 43 TRP H H 6.955 0.02 1 354 . 43 TRP N N 117.429 0.20 1 355 . 43 TRP CA C 55.706 0.30 1 356 . 43 TRP HA H 4.924 0.02 1 357 . 43 TRP CB C 30.434 0.30 1 358 . 43 TRP HB2 H 3.167 0.02 1 359 . 43 TRP HB3 H 3.119 0.02 1 360 . 43 TRP HD1 H 7.192 0.02 1 361 . 43 TRP NE1 N 129.073 0.20 1 362 . 43 TRP HE1 H 10.230 0.02 1 363 . 43 TRP HE3 H 7.520 0.02 1 364 . 43 TRP HZ2 H 7.179 0.02 1 365 . 43 TRP HZ3 H 6.801 0.02 1 366 . 43 TRP HH2 H 6.933 0.02 1 367 . 44 ARG H H 8.333 0.02 1 368 . 44 ARG N N 120.923 0.20 1 369 . 44 ARG CA C 55.354 0.30 1 370 . 44 ARG HA H 4.771 0.02 1 371 . 44 ARG CB C 33.165 0.30 1 372 . 44 ARG HB2 H 1.920 0.02 1 373 . 44 ARG HB3 H 1.787 0.02 1 374 . 44 ARG CG C 26.914 0.30 1 375 . 44 ARG HG2 H 1.621 0.02 2 376 . 44 ARG CD C 43.478 0.30 1 377 . 44 ARG HD2 H 3.224 0.02 1 378 . 44 ARG HD3 H 3.139 0.02 1 379 . 45 GLY H H 8.560 0.02 1 380 . 45 GLY N N 108.693 0.20 1 381 . 45 GLY CA C 45.467 0.30 1 382 . 45 GLY HA2 H 4.157 0.02 1 383 . 45 GLY HA3 H 3.974 0.02 1 384 . 46 ALA H H 8.698 0.02 1 385 . 46 ALA N N 125.727 0.20 1 386 . 46 ALA CA C 54.729 0.30 1 387 . 46 ALA HA H 4.209 0.02 1 388 . 46 ALA CB C 18.476 0.30 1 389 . 46 ALA HB H 1.493 0.02 1 390 . 47 ALA H H 8.674 0.02 1 391 . 47 ALA N N 120.704 0.20 1 392 . 47 ALA CA C 54.416 0.30 1 393 . 47 ALA HA H 4.183 0.02 1 394 . 47 ALA CB C 18.476 0.30 1 395 . 47 ALA HB H 1.504 0.02 1 396 . 48 GLY H H 7.639 0.02 1 397 . 48 GLY N N 106.291 0.20 1 398 . 48 GLY CA C 47.177 0.30 1 399 . 48 GLY HA2 H 3.846 0.02 1 400 . 48 GLY HA3 H 3.684 0.02 1 401 . 49 THR H H 7.944 0.02 1 402 . 49 THR N N 118.302 0.20 1 403 . 49 THR CA C 65.980 0.30 1 404 . 49 THR HA H 3.973 0.02 1 405 . 49 THR CB C 68.793 0.30 1 406 . 49 THR HB H 4.240 0.02 1 407 . 49 THR CG2 C 21.914 0.30 1 408 . 49 THR HG2 H 1.258 0.02 1 409 . 50 ALA H H 7.817 0.02 1 410 . 50 ALA N N 124.417 0.20 1 411 . 50 ALA CA C 54.729 0.30 1 412 . 50 ALA HA H 4.178 0.02 1 413 . 50 ALA CB C 17.851 0.30 1 414 . 50 ALA HB H 1.436 0.02 1 415 . 51 ALA H H 7.755 0.02 1 416 . 51 ALA N N 122.233 0.20 1 417 . 51 ALA CA C 55.041 0.30 1 418 . 51 ALA HA H 3.899 0.02 1 419 . 51 ALA CB C 16.601 0.30 1 420 . 51 ALA HB H 0.563 0.02 1 421 . 52 GLN H H 7.884 0.02 1 422 . 52 GLN N N 117.210 0.20 1 423 . 52 GLN CA C 59.417 0.30 1 424 . 52 GLN HA H 3.861 0.02 1 425 . 52 GLN CB C 28.477 0.30 1 426 . 52 GLN HB2 H 2.120 0.02 1 427 . 52 GLN HB3 H 2.098 0.02 1 428 . 52 GLN CG C 34.415 0.30 1 429 . 52 GLN HG2 H 2.391 0.02 2 430 . 53 ALA H H 7.712 0.02 1 431 . 53 ALA N N 120.486 0.20 1 432 . 53 ALA CA C 54.729 0.30 1 433 . 53 ALA HA H 4.191 0.02 1 434 . 53 ALA CB C 17.538 0.30 1 435 . 53 ALA HB H 1.503 0.02 1 436 . 54 ALA H H 7.876 0.02 1 437 . 54 ALA N N 121.578 0.20 1 438 . 54 ALA CA C 54.416 0.30 1 439 . 54 ALA HA H 4.162 0.02 1 440 . 54 ALA CB C 18.788 0.30 1 441 . 54 ALA HB H 1.557 0.02 1 442 . 55 VAL H H 8.426 0.02 1 443 . 55 VAL N N 122.888 0.20 1 444 . 55 VAL CA C 67.855 0.30 1 445 . 55 VAL HA H 3.652 0.02 1 446 . 55 VAL CB C 31.602 0.30 1 447 . 55 VAL HB H 2.456 0.02 1 448 . 55 VAL CG1 C 23.789 0.30 1 449 . 55 VAL HG1 H 1.151 0.02 1 450 . 55 VAL CG2 C 21.289 0.30 1 451 . 55 VAL HG2 H 1.036 0.02 1 452 . 56 VAL H H 7.847 0.02 1 453 . 56 VAL N N 120.923 0.20 1 454 . 56 VAL CA C 66.605 0.30 1 455 . 56 VAL HA H 3.942 0.02 1 456 . 56 VAL CB C 31.914 0.30 1 457 . 56 VAL HB H 2.189 0.02 1 458 . 56 VAL CG1 C 22.851 0.30 1 459 . 56 VAL HG1 H 1.159 0.02 1 460 . 56 VAL CG2 C 21.289 0.30 1 461 . 56 VAL HG2 H 1.018 0.02 1 462 . 57 ARG H H 7.849 0.02 1 463 . 57 ARG N N 118.739 0.20 1 464 . 57 ARG CA C 59.417 0.30 1 465 . 57 ARG HA H 4.244 0.02 1 466 . 57 ARG CB C 30.039 0.30 1 467 . 57 ARG HB2 H 2.051 0.02 1 468 . 57 ARG HB3 H 1.997 0.02 1 469 . 57 ARG CG C 26.914 0.30 1 470 . 57 ARG HG2 H 1.598 0.02 2 471 . 57 ARG CD C 43.478 0.30 1 472 . 57 ARG HD2 H 3.224 0.02 1 473 . 57 ARG HD3 H 3.139 0.02 1 474 . 58 PHE H H 8.086 0.02 1 475 . 58 PHE N N 119.176 0.20 1 476 . 58 PHE CA C 62.033 0.30 1 477 . 58 PHE HA H 4.157 0.02 1 478 . 58 PHE CB C 38.829 0.30 1 479 . 58 PHE HB2 H 3.419 0.02 1 480 . 58 PHE HB3 H 2.994 0.02 1 481 . 58 PHE HD1 H 7.326 0.02 2 482 . 58 PHE HE1 H 7.020 0.02 2 483 . 58 PHE HZ H 7.158 0.02 1 484 . 59 GLN H H 9.019 0.02 1 485 . 59 GLN N N 121.141 0.20 1 486 . 59 GLN CA C 59.729 0.30 1 487 . 59 GLN HA H 3.476 0.02 1 488 . 59 GLN CB C 28.477 0.30 1 489 . 59 GLN HB2 H 2.421 0.02 1 490 . 59 GLN HB3 H 2.017 0.02 1 491 . 59 GLN CG C 34.727 0.30 1 492 . 59 GLN HG2 H 2.685 0.02 1 493 . 59 GLN HG3 H 2.458 0.02 1 494 . 60 GLU H H 8.120 0.02 1 495 . 60 GLU N N 118.521 0.20 1 496 . 60 GLU CA C 59.417 0.30 1 497 . 60 GLU HA H 4.077 0.02 1 498 . 60 GLU CB C 29.414 0.30 1 499 . 60 GLU HB2 H 2.143 0.02 1 500 . 60 GLU HB3 H 2.053 0.02 1 501 . 60 GLU CG C 36.602 0.30 1 502 . 60 GLU HG2 H 2.464 0.02 1 503 . 60 GLU HG3 H 2.260 0.02 1 504 . 61 ALA H H 7.698 0.02 1 505 . 61 ALA N N 122.451 0.20 1 506 . 61 ALA CA C 54.729 0.30 1 507 . 61 ALA HA H 4.043 0.02 1 508 . 61 ALA CB C 19.101 0.30 1 509 . 61 ALA HB H 1.435 0.02 1 510 . 62 ALA H H 9.125 0.02 1 511 . 62 ALA N N 122.670 0.20 1 512 . 62 ALA CA C 55.041 0.30 1 513 . 62 ALA HA H 3.652 0.02 1 514 . 62 ALA CB C 18.476 0.30 1 515 . 62 ALA HB H 0.953 0.02 1 516 . 63 ASN H H 8.208 0.02 1 517 . 63 ASN N N 117.647 0.20 1 518 . 63 ASN CA C 56.403 0.30 1 519 . 63 ASN HA H 4.415 0.02 1 520 . 63 ASN CB C 37.848 0.30 1 521 . 63 ASN HB2 H 2.913 0.02 1 522 . 63 ASN HB3 H 2.824 0.02 1 523 . 64 LYS H H 7.627 0.02 1 524 . 64 LYS N N 119.831 0.20 1 525 . 64 LYS CA C 59.417 0.30 1 526 . 64 LYS HA H 4.064 0.02 1 527 . 64 LYS CB C 32.227 0.30 1 528 . 64 LYS HB2 H 1.910 0.02 1 529 . 64 LYS HB3 H 1.858 0.02 1 530 . 64 LYS CG C 25.664 0.30 1 531 . 64 LYS HG2 H 1.650 0.02 1 532 . 64 LYS HG3 H 1.486 0.02 1 533 . 64 LYS CD C 29.102 0.30 1 534 . 64 LYS HD2 H 1.715 0.02 2 535 . 64 LYS CE C 41.915 0.30 1 536 . 64 LYS HE2 H 2.959 0.02 1 537 . 65 GLN H H 8.059 0.02 1 538 . 65 GLN N N 120.049 0.20 1 539 . 65 GLN CA C 58.479 0.30 1 540 . 65 GLN HA H 3.769 0.02 1 541 . 65 GLN CB C 28.789 0.30 1 542 . 65 GLN HB2 H 2.101 0.02 1 543 . 65 GLN HB3 H 2.041 0.02 1 544 . 65 GLN CG C 33.477 0.30 1 545 . 65 GLN HG2 H 2.509 0.02 2 546 . 66 LYS H H 8.592 0.02 1 547 . 66 LYS N N 119.613 0.20 1 548 . 66 LYS CA C 61.917 0.30 1 549 . 66 LYS HA H 3.817 0.02 1 550 . 66 LYS CB C 32.227 0.30 1 551 . 66 LYS HB2 H 2.063 0.02 1 552 . 66 LYS HB3 H 2.035 0.02 1 553 . 66 LYS CG C 27.539 0.30 1 554 . 66 LYS HG2 H 1.187 0.02 2 555 . 66 LYS CD C 30.352 0.30 1 556 . 66 LYS HD2 H 1.795 0.02 2 557 . 66 LYS CE C 41.603 0.30 1 558 . 66 LYS HE2 H 2.829 0.02 1 559 . 67 GLN H H 7.975 0.02 1 560 . 67 GLN N N 117.647 0.20 1 561 . 67 GLN CA C 59.104 0.30 1 562 . 67 GLN HA H 4.126 0.02 1 563 . 67 GLN CB C 28.477 0.30 1 564 . 67 GLN HB2 H 2.201 0.02 1 565 . 67 GLN HB3 H 2.166 0.02 1 566 . 67 GLN CG C 34.102 0.30 1 567 . 67 GLN HG2 H 2.572 0.02 2 568 . 68 GLU H H 7.931 0.02 1 569 . 68 GLU N N 120.268 0.20 1 570 . 68 GLU CA C 58.479 0.30 1 571 . 68 GLU HA H 4.292 0.02 1 572 . 68 GLU CB C 28.477 0.30 1 573 . 68 GLU HB2 H 2.411 0.02 1 574 . 68 GLU HB3 H 2.164 0.02 1 575 . 68 GLU CG C 33.790 0.30 1 576 . 68 GLU HG2 H 2.476 0.02 2 577 . 69 LEU H H 8.354 0.02 1 578 . 69 LEU N N 118.739 0.20 1 579 . 69 LEU CA C 58.792 0.30 1 580 . 69 LEU HA H 4.361 0.02 1 581 . 69 LEU CB C 40.978 0.30 1 582 . 69 LEU HB2 H 2.252 0.02 1 583 . 69 LEU HB3 H 1.935 0.02 1 584 . 69 LEU CD1 C 22.539 0.30 1 585 . 69 LEU HD1 H 1.273 0.02 1 586 . 69 LEU CD2 C 25.664 0.30 1 587 . 69 LEU HD2 H 1.091 0.02 1 588 . 70 ASP H H 7.880 0.02 1 589 . 70 ASP N N 119.613 0.20 1 590 . 70 ASP CA C 57.525 0.30 1 591 . 70 ASP HA H 4.561 0.02 1 592 . 70 ASP CB C 39.919 0.30 1 593 . 70 ASP HB2 H 2.868 0.02 1 594 . 70 ASP HB3 H 2.802 0.02 1 595 . 71 GLU H H 8.387 0.02 1 596 . 71 GLU N N 123.762 0.20 1 597 . 71 GLU CA C 59.729 0.30 1 598 . 71 GLU HA H 4.173 0.02 1 599 . 71 GLU CB C 29.727 0.30 1 600 . 71 GLU HB2 H 2.308 0.02 1 601 . 71 GLU HB3 H 2.288 0.02 1 602 . 71 GLU CG C 36.602 0.30 1 603 . 71 GLU HG2 H 2.477 0.02 1 604 . 71 GLU HG3 H 2.359 0.02 1 605 . 72 ILE H H 8.679 0.02 1 606 . 72 ILE N N 121.141 0.20 1 607 . 72 ILE CA C 66.292 0.30 1 608 . 72 ILE HA H 3.951 0.02 1 609 . 72 ILE CB C 37.852 0.30 1 610 . 72 ILE HB H 2.210 0.02 1 611 . 72 ILE CG2 C 18.788 0.30 1 612 . 72 ILE HG2 H 0.615 0.02 1 613 . 72 ILE CG1 C 30.039 0.30 1 614 . 72 ILE HG12 H 2.131 0.02 1 615 . 72 ILE HG13 H 1.263 0.02 1 616 . 72 ILE CD1 C 14.725 0.30 1 617 . 72 ILE HD1 H 1.222 0.02 1 618 . 73 SER H H 8.502 0.02 1 619 . 73 SER N N 114.808 0.20 1 620 . 73 SER CA C 60.354 0.30 1 621 . 73 SER HA H 4.448 0.02 1 622 . 73 SER CB C 63.480 0.30 1 623 . 73 SER HB2 H 3.943 0.02 1 624 . 73 SER HB3 H 3.914 0.02 1 625 . 74 THR H H 8.194 0.02 1 626 . 74 THR N N 117.210 0.20 1 627 . 74 THR CA C 66.917 0.30 1 628 . 74 THR HA H 3.976 0.02 1 629 . 74 THR CB C 68.793 0.30 1 630 . 74 THR HB H 4.462 0.02 1 631 . 74 THR CG2 C 21.914 0.30 1 632 . 74 THR HG2 H 1.283 0.02 1 633 . 75 ASN H H 8.251 0.02 1 634 . 75 ASN N N 120.704 0.20 1 635 . 75 ASN CA C 56.797 0.30 1 636 . 75 ASN HA H 4.482 0.02 1 637 . 75 ASN CB C 39.359 0.30 1 638 . 75 ASN HB2 H 3.135 0.02 1 639 . 75 ASN HB3 H 2.613 0.02 1 640 . 76 ILE H H 8.398 0.02 1 641 . 76 ILE N N 118.302 0.20 1 642 . 76 ILE CA C 65.355 0.30 1 643 . 76 ILE HA H 3.437 0.02 1 644 . 76 ILE CB C 37.852 0.30 1 645 . 76 ILE HB H 1.983 0.02 1 646 . 76 ILE CG2 C 18.476 0.30 1 647 . 76 ILE HG2 H 0.789 0.02 1 648 . 76 ILE CG1 C 28.164 0.30 1 649 . 76 ILE HG12 H 1.627 0.02 1 650 . 76 ILE HG13 H 0.981 0.02 1 651 . 76 ILE CD1 C 15.038 0.30 1 652 . 76 ILE HD1 H 0.663 0.02 1 653 . 77 ARG H H 7.707 0.02 1 654 . 77 ARG N N 119.831 0.20 1 655 . 77 ARG CA C 59.104 0.30 1 656 . 77 ARG HA H 4.250 0.02 1 657 . 77 ARG CB C 30.352 0.30 1 658 . 77 ARG HB2 H 2.006 0.02 1 659 . 77 ARG HB3 H 1.979 0.02 1 660 . 77 ARG CG C 27.852 0.30 1 661 . 77 ARG HG2 H 1.859 0.02 1 662 . 77 ARG HG3 H 1.696 0.02 1 663 . 77 ARG CD C 43.478 0.30 1 664 . 77 ARG HD2 H 3.259 0.02 1 665 . 77 ARG HD3 H 3.228 0.02 1 666 . 78 GLN H H 8.226 0.02 1 667 . 78 GLN N N 118.957 0.20 1 668 . 78 GLN CA C 57.854 0.30 1 669 . 78 GLN HA H 4.154 0.02 1 670 . 78 GLN CB C 28.477 0.30 1 671 . 78 GLN HB2 H 2.193 0.02 1 672 . 78 GLN HB3 H 2.139 0.02 1 673 . 78 GLN CG C 34.102 0.30 1 674 . 78 GLN HG2 H 2.563 0.02 1 675 . 78 GLN HG3 H 2.436 0.02 1 676 . 79 ALA H H 7.649 0.02 1 677 . 79 ALA N N 121.360 0.20 1 678 . 79 ALA CA C 52.854 0.30 1 679 . 79 ALA HA H 4.260 0.02 1 680 . 79 ALA CB C 18.476 0.30 1 681 . 79 ALA HB H 1.382 0.02 1 682 . 80 GLY H H 7.884 0.02 1 683 . 80 GLY N N 105.418 0.20 1 684 . 80 GLY CA C 45.715 0.30 1 685 . 80 GLY HA2 H 4.062 0.02 1 686 . 80 GLY HA3 H 3.848 0.02 1 687 . 81 VAL H H 7.388 0.02 1 688 . 81 VAL N N 119.176 0.20 1 689 . 81 VAL CA C 63.167 0.30 1 690 . 81 VAL HA H 3.970 0.02 1 691 . 81 VAL CB C 31.914 0.30 1 692 . 81 VAL HB H 2.044 0.02 1 693 . 81 VAL CG1 C 20.976 0.30 1 694 . 81 VAL HG1 H 0.854 0.02 1 695 . 81 VAL CG2 C 21.289 0.30 1 696 . 81 VAL HG2 H 0.787 0.02 1 697 . 82 GLN H H 8.224 0.02 1 698 . 82 GLN N N 123.325 0.20 1 699 . 82 GLN CA C 55.666 0.30 1 700 . 82 GLN HA H 4.321 0.02 1 701 . 82 GLN CB C 29.414 0.30 1 702 . 82 GLN HB2 H 1.978 0.02 1 703 . 82 GLN HB3 H 1.943 0.02 1 704 . 82 GLN CG C 33.790 0.30 1 705 . 82 GLN HG2 H 2.226 0.02 2 706 . 83 TYR H H 8.034 0.02 1 707 . 83 TYR N N 120.923 0.20 1 708 . 83 TYR CA C 57.946 0.30 1 709 . 83 TYR HA H 4.617 0.02 1 710 . 83 TYR CB C 38.898 0.30 1 711 . 83 TYR HB2 H 3.019 0.02 1 712 . 83 TYR HB3 H 2.989 0.02 1 713 . 83 TYR HD1 H 7.063 0.02 2 714 . 83 TYR HE1 H 6.769 0.02 2 715 . 84 SER H H 8.079 0.02 1 716 . 84 SER N N 117.429 0.20 1 717 . 84 SER CA C 58.096 0.30 1 718 . 84 SER HA H 4.441 0.02 1 719 . 84 SER CB C 64.058 0.30 1 720 . 84 SER HB2 H 3.844 0.02 1 721 . 84 SER HB3 H 3.819 0.02 1 722 . 85 ARG H H 8.282 0.02 1 723 . 85 ARG N N 123.325 0.20 1 724 . 85 ARG CA C 56.291 0.30 1 725 . 85 ARG HA H 4.359 0.02 1 726 . 85 ARG CB C 30.977 0.30 1 727 . 85 ARG HB2 H 1.931 0.02 1 728 . 85 ARG HB3 H 1.775 0.02 1 729 . 85 ARG CG C 27.227 0.30 1 730 . 85 ARG HG2 H 1.668 0.02 2 731 . 85 ARG CD C 43.478 0.30 1 732 . 85 ARG HD2 H 3.225 0.02 2 733 . 86 ALA H H 8.289 0.02 1 734 . 86 ALA N N 124.854 0.20 1 735 . 86 ALA CA C 52.854 0.30 1 736 . 86 ALA HA H 4.310 0.02 1 737 . 86 ALA CB C 19.101 0.30 1 738 . 86 ALA HB H 1.419 0.02 1 739 . 87 ASP H H 8.212 0.02 1 740 . 87 ASP N N 118.739 0.20 1 741 . 87 ASP CA C 54.857 0.30 1 742 . 87 ASP HA H 4.569 0.02 1 743 . 87 ASP CB C 40.968 0.30 1 744 . 87 ASP HB2 H 2.718 0.02 1 745 . 87 ASP HB3 H 2.682 0.02 1 746 . 88 GLU H H 8.158 0.02 1 747 . 88 GLU N N 120.486 0.20 1 748 . 88 GLU CA C 57.542 0.30 1 749 . 88 GLU HA H 4.239 0.02 1 750 . 88 GLU CB C 30.352 0.30 1 751 . 88 GLU HB2 H 2.085 0.02 1 752 . 88 GLU HB3 H 2.040 0.02 1 753 . 88 GLU CG C 36.602 0.30 1 754 . 88 GLU HG2 H 2.285 0.02 2 755 . 89 GLU H H 8.289 0.02 1 756 . 89 GLU N N 120.923 0.20 1 757 . 89 GLU CA C 57.542 0.30 1 758 . 89 GLU HA H 4.224 0.02 1 759 . 89 GLU CB C 30.039 0.30 1 760 . 89 GLU HB2 H 2.066 0.02 1 761 . 89 GLU HB3 H 2.015 0.02 1 762 . 89 GLU CG C 36.602 0.30 1 763 . 89 GLU HG2 H 2.326 0.02 1 764 . 89 GLU HG3 H 2.257 0.02 1 765 . 90 GLN H H 8.213 0.02 1 766 . 90 GLN N N 120.486 0.20 1 767 . 90 GLN CA C 56.917 0.30 1 768 . 90 GLN HA H 4.278 0.02 1 769 . 90 GLN CB C 28.789 0.30 1 770 . 90 GLN HB2 H 2.148 0.02 1 771 . 90 GLN HB3 H 2.050 0.02 1 772 . 90 GLN CG C 33.477 0.30 1 773 . 90 GLN HG2 H 2.404 0.02 2 774 . 91 GLN H H 8.265 0.02 1 775 . 91 GLN N N 120.704 0.20 1 776 . 91 GLN CA C 56.604 0.30 1 777 . 91 GLN HA H 4.265 0.02 1 778 . 91 GLN CB C 29.727 0.30 1 779 . 91 GLN HB2 H 2.134 0.02 1 780 . 91 GLN HB3 H 2.037 0.02 1 781 . 91 GLN CG C 33.477 0.30 1 782 . 91 GLN HG2 H 2.403 0.02 2 783 . 92 GLN H H 8.272 0.02 1 784 . 92 GLN N N 120.704 0.20 1 785 . 92 GLN CA C 56.604 0.30 1 786 . 92 GLN HA H 4.292 0.02 1 787 . 92 GLN CB C 28.789 0.30 1 788 . 92 GLN HB2 H 2.103 0.02 1 789 . 92 GLN HB3 H 2.055 0.02 1 790 . 92 GLN CG C 36.915 0.30 1 791 . 92 GLN HG2 H 2.261 0.02 2 792 . 93 ALA H H 8.166 0.02 1 793 . 93 ALA N N 124.417 0.20 1 794 . 93 ALA CA C 52.854 0.30 1 795 . 93 ALA HA H 4.324 0.02 1 796 . 93 ALA CB C 18.788 0.30 1 797 . 93 ALA HB H 1.427 0.02 1 798 . 94 LEU H H 8.074 0.02 1 799 . 94 LEU N N 120.704 0.20 1 800 . 94 LEU CA C 55.666 0.30 1 801 . 94 LEU HA H 4.358 0.02 1 802 . 94 LEU CB C 42.228 0.30 1 803 . 94 LEU HB2 H 1.686 0.02 1 804 . 94 LEU HB3 H 1.658 0.02 1 805 . 94 LEU CG C 27.227 0.30 1 806 . 94 LEU CD1 C 25.039 0.30 1 807 . 94 LEU HD1 H 0.933 0.02 1 808 . 94 LEU CD2 C 23.476 0.30 1 809 . 94 LEU HD2 H 0.885 0.02 1 810 . 94 LEU HG H 1.645 0.02 1 811 . 95 SER H H 8.146 0.02 1 812 . 95 SER N N 115.682 0.20 1 813 . 95 SER CA C 58.829 0.30 1 814 . 95 SER HA H 4.448 0.02 1 815 . 95 SER CB C 63.671 0.30 1 816 . 95 SER HB2 H 3.946 0.02 1 817 . 95 SER HB3 H 3.906 0.02 1 818 . 96 SER H H 8.153 0.02 1 819 . 96 SER N N 116.992 0.20 1 820 . 96 SER CA C 58.661 0.30 1 821 . 96 SER HA H 4.473 0.02 1 822 . 96 SER CB C 63.685 0.30 1 823 . 96 SER HB2 H 3.946 0.02 1 824 . 96 SER HB3 H 3.915 0.02 1 825 . 97 GLN H H 8.196 0.02 1 826 . 97 GLN N N 121.360 0.20 1 827 . 97 GLN CA C 55.979 0.30 1 828 . 97 GLN HA H 4.364 0.02 1 829 . 97 GLN CB C 29.206 0.30 1 830 . 97 GLN HB2 H 2.161 0.02 1 831 . 97 GLN HB3 H 2.008 0.02 1 832 . 97 GLN CG C 33.790 0.30 1 833 . 97 GLN HG2 H 2.371 0.02 1 834 . 97 GLN HG3 H 2.281 0.02 1 835 . 98 MET H H 8.152 0.02 1 836 . 98 MET N N 120.268 0.20 1 837 . 98 MET CA C 55.666 0.30 1 838 . 98 MET HA H 4.471 0.02 1 839 . 98 MET CB C 33.165 0.30 1 840 . 98 MET HB2 H 2.051 0.02 1 841 . 98 MET HB3 H 2.009 0.02 1 842 . 98 MET CG C 32.227 0.30 1 843 . 98 MET HG2 H 2.606 0.02 1 844 . 98 MET HG3 H 2.534 0.02 1 845 . 99 GLY H H 8.166 0.02 1 846 . 99 GLY N N 109.567 0.20 1 847 . 99 GLY CA C 45.297 0.30 1 848 . 99 GLY HA2 H 3.903 0.02 1 849 . 99 GLY HA3 H 3.848 0.02 1 850 . 100 PHE H H 7.535 0.02 1 851 . 100 PHE N N 124.417 0.20 1 852 . 100 PHE CA C 58.792 0.30 1 853 . 100 PHE HA H 4.470 0.02 1 854 . 100 PHE CB C 40.353 0.30 1 855 . 100 PHE HB2 H 3.189 0.02 1 856 . 100 PHE HB3 H 2.966 0.02 1 857 . 100 PHE HD1 H 7.320 0.02 2 858 . 100 PHE HE1 H 7.224 0.02 2 stop_ save_ save_cs_ESAT_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name ESAT-6 _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 55.638 0.30 1 2 . 1 MET HA H 4.020 0.02 1 3 . 1 MET CB C 34.387 0.30 1 4 . 1 MET HB2 H 2.100 0.02 1 5 . 1 MET HB3 H 2.078 0.02 1 6 . 1 MET CG C 31.261 0.30 1 7 . 1 MET HG2 H 2.589 0.02 2 8 . 2 THR CA C 61.889 0.30 1 9 . 2 THR HA H 4.387 0.02 1 10 . 2 THR CB C 70.327 0.30 1 11 . 2 THR HB H 4.338 0.02 1 12 . 2 THR CG2 C 22.198 0.30 1 13 . 2 THR HG2 H 1.237 0.02 1 14 . 3 GLU H H 8.592 0.02 1 15 . 3 GLU N N 123.697 0.20 1 16 . 3 GLU CA C 57.189 0.30 1 17 . 3 GLU HA H 4.263 0.02 1 18 . 3 GLU CB C 29.999 0.30 1 19 . 3 GLU HB2 H 2.241 0.02 1 20 . 3 GLU HB3 H 1.987 0.02 1 21 . 3 GLU CG C 36.874 0.30 1 22 . 3 GLU HG2 H 2.276 0.02 2 23 . 4 GLN H H 8.301 0.02 1 24 . 4 GLN N N 121.155 0.20 1 25 . 4 GLN CA C 56.251 0.30 1 26 . 4 GLN HA H 4.241 0.02 1 27 . 4 GLN CB C 28.749 0.30 1 28 . 4 GLN HB2 H 1.927 0.02 1 29 . 4 GLN HB3 H 1.879 0.02 1 30 . 4 GLN CG C 33.437 0.30 1 31 . 4 GLN HG2 H 2.255 0.02 2 32 . 5 GLN H H 8.194 0.02 1 33 . 5 GLN N N 121.385 0.20 1 34 . 5 GLN CA C 56.251 0.30 1 35 . 5 GLN HA H 4.268 0.02 1 36 . 5 GLN CB C 29.061 0.30 1 37 . 5 GLN HB2 H 1.949 0.02 1 38 . 5 GLN HB3 H 1.884 0.02 1 39 . 5 GLN CG C 34.062 0.30 1 40 . 5 GLN HG2 H 2.241 0.02 2 41 . 6 TRP H H 8.138 0.02 1 42 . 6 TRP N N 121.829 0.20 1 43 . 6 TRP CA C 56.889 0.30 1 44 . 6 TRP HA H 4.656 0.02 1 45 . 6 TRP CB C 29.699 0.30 1 46 . 6 TRP HB2 H 3.243 0.02 1 47 . 6 TRP HB3 H 2.958 0.02 1 48 . 6 TRP HD1 H 7.142 0.02 1 49 . 6 TRP NE1 N 129.536 0.20 1 50 . 6 TRP HE1 H 10.027 0.02 1 51 . 6 TRP HE3 H 7.536 0.02 1 52 . 6 TRP HZ2 H 7.416 0.02 1 53 . 6 TRP HZ3 H 7.052 0.02 1 54 . 6 TRP HH2 H 7.136 0.02 1 55 . 7 ASN H H 8.167 0.02 1 56 . 7 ASN N N 120.285 0.20 1 57 . 7 ASN CA C 52.513 0.30 1 58 . 7 ASN HA H 4.639 0.02 1 59 . 7 ASN CB C 38.762 0.30 1 60 . 7 ASN HB2 H 2.715 0.02 1 61 . 7 ASN HB3 H 2.649 0.02 1 62 . 8 PHE H H 8.091 0.02 1 63 . 8 PHE N N 121.213 0.20 1 64 . 8 PHE CA C 59.100 0.30 1 65 . 8 PHE HA H 4.110 0.02 1 66 . 8 PHE CB C 38.900 0.30 1 67 . 8 PHE HB2 H 3.176 0.02 2 68 . 8 PHE HD1 H 7.192 0.02 2 69 . 8 PHE HE1 H 7.133 0.02 2 70 . 9 ALA H H 8.229 0.02 1 71 . 9 ALA N N 124.310 0.20 1 72 . 9 ALA CA C 54.076 0.30 1 73 . 9 ALA HA H 4.231 0.02 1 74 . 9 ALA CB C 18.135 0.30 1 75 . 9 ALA HB H 1.374 0.02 1 76 . 10 GLY H H 7.758 0.02 1 77 . 10 GLY N N 106.878 0.20 1 78 . 10 GLY CA C 45.900 0.30 1 79 . 10 GLY HA2 H 3.964 0.02 1 80 . 10 GLY HA3 H 3.882 0.02 1 81 . 11 ILE H H 7.941 0.02 1 82 . 11 ILE N N 122.598 0.20 1 83 . 11 ILE CA C 64.389 0.30 1 84 . 11 ILE HA H 3.751 0.02 1 85 . 11 ILE CB C 37.824 0.30 1 86 . 11 ILE HB H 1.900 0.02 1 87 . 11 ILE CG2 C 18.135 0.30 1 88 . 11 ILE HG2 H 0.968 0.02 1 89 . 11 ILE CG1 C 29.074 0.30 1 90 . 11 ILE HG12 H 1.583 0.02 1 91 . 11 ILE HG13 H 0.987 0.02 1 92 . 11 ILE CD1 C 13.447 0.30 1 93 . 11 ILE HD1 H 0.759 0.02 1 94 . 12 GLU H H 8.303 0.02 1 95 . 12 GLU N N 120.842 0.20 1 96 . 12 GLU CA C 59.389 0.30 1 97 . 12 GLU HA H 4.242 0.02 1 98 . 12 GLU CB C 29.699 0.30 1 99 . 12 GLU HB2 H 2.046 0.02 1 100 . 12 GLU HB3 H 1.951 0.02 1 101 . 12 GLU CG C 35.949 0.30 1 102 . 12 GLU HG2 H 2.254 0.02 2 103 . 13 ALA H H 7.961 0.02 1 104 . 13 ALA N N 121.674 0.20 1 105 . 13 ALA CA C 54.701 0.30 1 106 . 13 ALA HA H 4.152 0.02 1 107 . 13 ALA CB C 17.823 0.30 1 108 . 13 ALA HB H 1.458 0.02 1 109 . 14 ALA H H 7.791 0.02 1 110 . 14 ALA N N 122.600 0.20 1 111 . 14 ALA CA C 54.701 0.30 1 112 . 14 ALA HA H 4.056 0.02 1 113 . 14 ALA CB C 18.760 0.30 1 114 . 14 ALA HB H 1.399 0.02 1 115 . 15 ALA H H 8.506 0.02 1 116 . 15 ALA N N 120.380 0.20 1 117 . 15 ALA CA C 55.638 0.30 1 118 . 15 ALA HA H 3.924 0.02 1 119 . 15 ALA CB C 17.823 0.30 1 120 . 15 ALA HB H 1.496 0.02 1 121 . 16 SER H H 7.967 0.02 1 122 . 16 SER N N 113.258 0.20 1 123 . 16 SER CA C 61.264 0.30 1 124 . 16 SER HA H 4.245 0.02 1 125 . 16 SER CB C 62.827 0.30 1 126 . 16 SER HB2 H 3.990 0.02 1 127 . 16 SER HB3 H 3.966 0.02 1 128 . 17 ALA H H 7.951 0.02 1 129 . 17 ALA N N 126.144 0.20 1 130 . 17 ALA CA C 55.013 0.30 1 131 . 17 ALA HA H 4.167 0.02 1 132 . 17 ALA CB C 17.823 0.30 1 133 . 17 ALA HB H 1.568 0.02 1 134 . 18 ILE H H 8.322 0.02 1 135 . 18 ILE N N 117.976 0.20 1 136 . 18 ILE CA C 64.077 0.30 1 137 . 18 ILE HA H 4.313 0.02 1 138 . 18 ILE CB C 37.824 0.30 1 139 . 18 ILE HB H 1.993 0.02 1 140 . 18 ILE CG2 C 17.198 0.30 1 141 . 18 ILE HG2 H 0.807 0.02 1 142 . 18 ILE CG1 C 29.386 0.30 1 143 . 18 ILE HG12 H 1.823 0.02 1 144 . 18 ILE HG13 H 1.178 0.02 1 145 . 18 ILE CD1 C 13.135 0.30 1 146 . 18 ILE HD1 H 0.710 0.02 1 147 . 19 GLN H H 8.072 0.02 1 148 . 19 GLN N N 120.334 0.20 1 149 . 19 GLN CA C 59.376 0.30 1 150 . 19 GLN HA H 3.984 0.02 1 151 . 19 GLN CB C 27.811 0.30 1 152 . 19 GLN HB2 H 2.277 0.02 1 153 . 19 GLN HB3 H 2.180 0.02 1 154 . 19 GLN CG C 33.437 0.30 1 155 . 19 GLN HG2 H 2.491 0.02 2 156 . 20 GLY H H 7.873 0.02 1 157 . 20 GLY N N 106.482 0.20 1 158 . 20 GLY CA C 47.000 0.30 1 159 . 20 GLY HA2 H 4.021 0.02 1 160 . 20 GLY HA3 H 3.959 0.02 1 161 . 21 ASN H H 7.789 0.02 1 162 . 21 ASN N N 120.611 0.20 1 163 . 21 ASN CA C 57.201 0.30 1 164 . 21 ASN HA H 4.854 0.02 1 165 . 21 ASN CB C 40.637 0.30 1 166 . 21 ASN HB2 H 2.792 0.02 1 167 . 21 ASN HB3 H 2.617 0.02 1 168 . 22 VAL H H 8.560 0.02 1 169 . 22 VAL N N 120.519 0.20 1 170 . 22 VAL CA C 67.514 0.30 1 171 . 22 VAL HA H 3.517 0.02 1 172 . 22 VAL CB C 31.574 0.30 1 173 . 22 VAL HB H 2.454 0.02 1 174 . 22 VAL CG1 C 23.448 0.30 1 175 . 22 VAL HG1 H 1.039 0.02 1 176 . 22 VAL CG2 C 21.261 0.30 1 177 . 22 VAL HG2 H 0.925 0.02 1 178 . 23 THR H H 7.745 0.02 1 179 . 23 THR N N 114.585 0.20 1 180 . 23 THR CA C 68.765 0.30 1 181 . 23 THR HA H 4.162 0.02 1 182 . 23 THR CB C 65.952 0.30 1 183 . 23 THR HB H 4.034 0.02 1 184 . 23 THR CG2 C 21.886 0.30 1 185 . 23 THR HG2 H 1.324 0.02 1 186 . 24 SER H H 8.048 0.02 1 187 . 24 SER N N 118.901 0.20 1 188 . 24 SER CA C 62.514 0.30 1 189 . 24 SER HA H 4.345 0.02 1 190 . 24 SER CB C 62.827 0.30 1 191 . 24 SER HB2 H 4.082 0.02 1 192 . 24 SER HB3 H 3.843 0.02 1 193 . 25 ILE H H 8.972 0.02 1 194 . 25 ILE N N 121.971 0.20 1 195 . 25 ILE CA C 66.889 0.30 1 196 . 25 ILE HA H 3.654 0.02 1 197 . 25 ILE CB C 37.199 0.30 1 198 . 25 ILE HB H 2.018 0.02 1 199 . 25 ILE CG2 C 16.885 0.30 1 200 . 25 ILE HG2 H 0.868 0.02 1 201 . 25 ILE HG12 H 1.826 0.02 1 202 . 25 ILE CD1 C 14.072 0.30 1 203 . 25 ILE HD1 H 0.851 0.02 1 204 . 26 HIS H H 8.116 0.02 1 205 . 26 HIS N N 118.503 0.20 1 206 . 26 HIS CA C 59.900 0.30 1 207 . 26 HIS HA H 4.398 0.02 1 208 . 26 HIS CB C 29.386 0.30 1 209 . 26 HIS HB2 H 3.517 0.02 1 210 . 26 HIS HB3 H 3.427 0.02 1 211 . 26 HIS HD2 H 7.149 0.02 1 212 . 26 HIS HE1 H 8.155 0.02 1 213 . 27 SER H H 7.943 0.02 1 214 . 27 SER N N 113.698 0.20 1 215 . 27 SER CA C 61.889 0.30 1 216 . 27 SER HA H 4.425 0.02 1 217 . 27 SER CB C 63.139 0.30 1 218 . 27 SER HB2 H 4.156 0.02 1 219 . 27 SER HB3 H 4.151 0.02 1 220 . 28 LEU H H 8.556 0.02 1 221 . 28 LEU N N 124.043 0.20 1 222 . 28 LEU CA C 58.139 0.30 1 223 . 28 LEU HA H 4.263 0.02 1 224 . 28 LEU CB C 43.762 0.30 1 225 . 28 LEU HB2 H 2.120 0.02 1 226 . 28 LEU HB3 H 1.342 0.02 1 227 . 28 LEU CG C 27.824 0.30 1 228 . 28 LEU CD1 C 23.761 0.30 1 229 . 28 LEU HD1 H 1.123 0.02 1 230 . 28 LEU CD2 C 25.948 0.30 1 231 . 28 LEU HD2 H 0.767 0.02 1 232 . 28 LEU HG H 1.927 0.02 1 233 . 29 LEU H H 8.827 0.02 1 234 . 29 LEU N N 120.981 0.20 1 235 . 29 LEU CA C 58.451 0.30 1 236 . 29 LEU HA H 4.454 0.02 1 237 . 29 LEU CB C 41.887 0.30 1 238 . 29 LEU HB2 H 1.675 0.02 1 239 . 29 LEU HB3 H 1.637 0.02 1 240 . 29 LEU CG C 26.886 0.30 1 241 . 29 LEU CD1 C 26.573 0.30 1 242 . 29 LEU HD1 H 0.870 0.02 1 243 . 29 LEU CD2 C 23.448 0.30 1 244 . 29 LEU HD2 H 0.600 0.02 1 245 . 29 LEU HG H 1.879 0.02 1 246 . 30 ASP H H 7.576 0.02 1 247 . 30 ASP N N 120.606 0.20 1 248 . 30 ASP CA C 57.501 0.30 1 249 . 30 ASP HA H 4.693 0.02 1 250 . 30 ASP CB C 40.625 0.30 1 251 . 30 ASP HB2 H 2.884 0.02 1 252 . 30 ASP HB3 H 2.790 0.02 1 253 . 31 GLU H H 8.555 0.02 1 254 . 31 GLU N N 122.369 0.20 1 255 . 31 GLU CA C 60.326 0.30 1 256 . 31 GLU HA H 4.041 0.02 1 257 . 31 GLU CB C 30.011 0.30 1 258 . 31 GLU HB2 H 2.338 0.02 1 259 . 31 GLU HB3 H 2.258 0.02 1 260 . 31 GLU CG C 37.199 0.30 1 261 . 31 GLU HG2 H 2.558 0.02 1 262 . 31 GLU HG3 H 2.255 0.02 1 263 . 32 GLY H H 9.400 0.02 1 264 . 32 GLY N N 109.698 0.20 1 265 . 32 GLY CA C 47.200 0.30 1 266 . 32 GLY HA2 H 3.788 0.02 1 267 . 32 GLY HA3 H 3.733 0.02 1 268 . 33 LYS H H 8.117 0.02 1 269 . 33 LYS N N 123.062 0.20 1 270 . 33 LYS CA C 59.389 0.30 1 271 . 33 LYS HA H 3.110 0.02 1 272 . 33 LYS CB C 32.199 0.30 1 273 . 33 LYS HB2 H 2.160 0.02 1 274 . 33 LYS HB3 H 2.071 0.02 1 275 . 33 LYS CG C 25.323 0.30 1 276 . 33 LYS HG2 H 1.363 0.02 2 277 . 33 LYS CD C 29.386 0.30 1 278 . 33 LYS HD2 H 1.796 0.02 1 279 . 33 LYS HD3 H 1.752 0.02 1 280 . 33 LYS CE C 42.512 0.30 1 281 . 33 LYS HE2 H 3.065 0.02 1 282 . 33 LYS HE3 H 2.839 0.02 1 283 . 34 GLN H H 7.729 0.02 1 284 . 34 GLN N N 117.844 0.20 1 285 . 34 GLN CA C 58.451 0.30 1 286 . 34 GLN HA H 4.052 0.02 1 287 . 34 GLN CB C 28.449 0.30 1 288 . 34 GLN HB2 H 2.204 0.02 1 289 . 34 GLN HB3 H 2.169 0.02 1 290 . 34 GLN CG C 34.387 0.30 1 291 . 34 GLN HG2 H 2.508 0.02 1 292 . 34 GLN HG3 H 2.470 0.02 1 293 . 35 SER H H 8.013 0.02 1 294 . 35 SER N N 117.090 0.20 1 295 . 35 SER CA C 61.889 0.30 1 296 . 35 SER HA H 4.156 0.02 1 297 . 35 SER CB C 64.077 0.30 1 298 . 35 SER HB2 H 4.103 0.02 1 299 . 35 SER HB3 H 3.902 0.02 1 300 . 36 LEU H H 8.220 0.02 1 301 . 36 LEU N N 118.746 0.20 1 302 . 36 LEU CA C 58.451 0.30 1 303 . 36 LEU HA H 3.851 0.02 1 304 . 36 LEU CB C 42.200 0.30 1 305 . 36 LEU HB2 H 1.420 0.02 1 306 . 36 LEU HB3 H 1.244 0.02 1 307 . 36 LEU CG C 26.261 0.30 1 308 . 36 LEU CD1 C 24.073 0.30 1 309 . 36 LEU HD1 H 0.326 0.02 1 310 . 36 LEU CD2 C 24.698 0.30 1 311 . 36 LEU HD2 H 0.253 0.02 1 312 . 36 LEU HG H 1.374 0.02 1 313 . 37 THR H H 7.580 0.02 1 314 . 37 THR N N 111.733 0.20 1 315 . 37 THR CA C 65.639 0.30 1 316 . 37 THR HA H 4.387 0.02 1 317 . 37 THR CB C 69.390 0.30 1 318 . 37 THR HB H 4.342 0.02 1 319 . 37 THR CG2 C 20.948 0.30 1 320 . 37 THR HG2 H 1.283 0.02 1 321 . 38 LYS H H 7.508 0.02 1 322 . 38 LYS N N 121.762 0.20 1 323 . 38 LYS CA C 58.451 0.30 1 324 . 38 LYS HA H 4.170 0.02 1 325 . 38 LYS CB C 33.137 0.30 1 326 . 38 LYS HB2 H 2.089 0.02 1 327 . 38 LYS HB3 H 2.038 0.02 1 328 . 38 LYS CG C 25.948 0.30 1 329 . 38 LYS HG2 H 1.643 0.02 1 330 . 38 LYS HG3 H 1.458 0.02 1 331 . 38 LYS CD C 29.386 0.30 1 332 . 38 LYS HD2 H 1.705 0.02 2 333 . 38 LYS CE C 42.200 0.30 1 334 . 38 LYS HE2 H 2.922 0.02 1 335 . 39 LEU H H 7.850 0.02 1 336 . 39 LEU N N 121.617 0.20 1 337 . 39 LEU CA C 54.701 0.30 1 338 . 39 LEU HA H 4.282 0.02 1 339 . 39 LEU CB C 43.137 0.30 1 340 . 39 LEU HB2 H 2.000 0.02 1 341 . 39 LEU HB3 H 1.965 0.02 1 342 . 39 LEU CG C 26.261 0.30 1 343 . 39 LEU CD1 C 24.073 0.30 1 344 . 39 LEU HD1 H 0.813 0.02 1 345 . 39 LEU CD2 C 25.948 0.30 1 346 . 39 LEU HD2 H 0.675 0.02 1 347 . 39 LEU HG H 1.676 0.02 1 348 . 40 ALA H H 7.007 0.02 1 349 . 40 ALA N N 121.014 0.20 1 350 . 40 ALA CA C 56.263 0.30 1 351 . 40 ALA HA H 3.991 0.02 1 352 . 40 ALA CB C 18.760 0.30 1 353 . 40 ALA HB H 0.806 0.02 1 354 . 41 ALA H H 8.855 0.02 1 355 . 41 ALA N N 120.387 0.20 1 356 . 41 ALA CA C 55.326 0.30 1 357 . 41 ALA HA H 3.921 0.02 1 358 . 41 ALA CB C 19.073 0.30 1 359 . 41 ALA HB H 1.384 0.02 1 360 . 42 ALA H H 8.637 0.02 1 361 . 42 ALA N N 120.544 0.20 1 362 . 42 ALA CA C 54.388 0.30 1 363 . 42 ALA HA H 3.820 0.02 1 364 . 42 ALA CB C 16.260 0.30 1 365 . 42 ALA HB H 0.617 0.02 1 366 . 43 TRP H H 7.744 0.02 1 367 . 43 TRP N N 116.456 0.20 1 368 . 43 TRP CA C 59.200 0.30 1 369 . 43 TRP HA H 4.744 0.02 1 370 . 43 TRP CB C 29.600 0.30 1 371 . 43 TRP HB2 H 3.643 0.02 1 372 . 43 TRP HB3 H 3.030 0.02 1 373 . 43 TRP HD1 H 7.196 0.02 1 374 . 43 TRP NE1 N 129.536 0.20 1 375 . 43 TRP HE1 H 9.960 0.02 1 376 . 43 TRP HE3 H 7.592 0.02 1 377 . 43 TRP HZ2 H 7.296 0.02 1 378 . 43 TRP HZ3 H 6.870 0.02 1 379 . 43 TRP HH2 H 6.737 0.02 1 380 . 44 GLY H H 7.586 0.02 1 381 . 44 GLY N N 106.416 0.20 1 382 . 44 GLY CA C 45.200 0.30 1 383 . 44 GLY HA2 H 4.499 0.02 1 384 . 44 GLY HA3 H 3.844 0.02 1 385 . 45 GLY H H 7.801 0.02 1 386 . 45 GLY N N 109.005 0.20 1 387 . 45 GLY CA C 43.450 0.30 1 388 . 45 GLY HA2 H 4.580 0.02 1 389 . 45 GLY HA3 H 3.332 0.02 1 390 . 46 SER H H 8.415 0.02 1 391 . 46 SER N N 113.346 0.20 1 392 . 46 SER CA C 60.326 0.30 1 393 . 46 SER HA H 3.740 0.02 1 394 . 46 SER CB C 62.827 0.30 1 395 . 46 SER HB2 H 3.845 0.02 1 396 . 46 SER HB3 H 3.588 0.02 1 397 . 47 GLY H H 8.456 0.02 1 398 . 47 GLY N N 109.416 0.20 1 399 . 47 GLY CA C 44.700 0.30 1 400 . 47 GLY HA2 H 4.259 0.02 1 401 . 47 GLY HA3 H 3.733 0.02 1 402 . 48 SER H H 7.717 0.02 1 403 . 48 SER N N 117.149 0.20 1 404 . 48 SER CA C 57.514 0.30 1 405 . 48 SER HA H 4.586 0.02 1 406 . 48 SER CB C 65.014 0.30 1 407 . 48 SER HB2 H 4.349 0.02 1 408 . 48 SER HB3 H 4.086 0.02 1 409 . 49 GLU H H 9.161 0.02 1 410 . 49 GLU N N 126.182 0.20 1 411 . 49 GLU CA C 59.692 0.30 1 412 . 49 GLU HA H 4.059 0.02 1 413 . 49 GLU CB C 29.374 0.30 1 414 . 49 GLU HB2 H 2.099 0.02 1 415 . 49 GLU HB3 H 2.056 0.02 1 416 . 49 GLU CG C 36.874 0.30 1 417 . 49 GLU HG2 H 2.419 0.02 1 418 . 49 GLU HG3 H 2.329 0.02 1 419 . 50 ALA H H 8.593 0.02 1 420 . 50 ALA N N 122.600 0.20 1 421 . 50 ALA CA C 55.013 0.30 1 422 . 50 ALA HA H 4.203 0.02 1 423 . 50 ALA CB C 18.448 0.30 1 424 . 50 ALA HB H 1.710 0.02 1 425 . 51 TYR H H 7.886 0.02 1 426 . 51 TYR N N 119.594 0.20 1 427 . 51 TYR CA C 61.000 0.30 1 428 . 51 TYR HA H 3.985 0.02 1 429 . 51 TYR CB C 38.500 0.30 1 430 . 51 TYR HB2 H 3.106 0.02 1 431 . 51 TYR HB3 H 3.037 0.02 1 432 . 51 TYR HD1 H 6.937 0.02 2 433 . 51 TYR HE1 H 6.631 0.02 2 434 . 52 GLN H H 8.033 0.02 1 435 . 52 GLN N N 118.207 0.20 1 436 . 52 GLN CA C 59.064 0.30 1 437 . 52 GLN HA H 3.655 0.02 1 438 . 52 GLN CB C 27.499 0.30 1 439 . 52 GLN HB2 H 2.110 0.02 2 440 . 52 GLN CG C 34.062 0.30 1 441 . 52 GLN HG2 H 2.579 0.02 1 442 . 52 GLN HG3 H 2.457 0.02 1 443 . 53 GLY H H 7.980 0.02 1 444 . 53 GLY N N 106.416 0.20 1 445 . 53 GLY CA C 46.900 0.30 1 446 . 53 GLY HA2 H 3.870 0.02 1 447 . 53 GLY HA3 H 3.790 0.02 1 448 . 54 VAL H H 7.398 0.02 1 449 . 54 VAL N N 125.004 0.20 1 450 . 54 VAL CA C 66.264 0.30 1 451 . 54 VAL HA H 3.506 0.02 1 452 . 54 VAL CB C 31.261 0.30 1 453 . 54 VAL HB H 1.448 0.02 1 454 . 54 VAL CG1 C 21.573 0.30 1 455 . 54 VAL HG1 H 0.247 0.02 1 456 . 54 VAL CG2 C 20.323 0.30 1 457 . 54 VAL HG2 H 0.113 0.02 1 458 . 55 GLN H H 7.671 0.02 1 459 . 55 GLN N N 120.057 0.20 1 460 . 55 GLN CA C 58.764 0.30 1 461 . 55 GLN HA H 3.916 0.02 1 462 . 55 GLN CB C 28.136 0.30 1 463 . 55 GLN HB2 H 1.830 0.02 1 464 . 55 GLN HB3 H 1.548 0.02 1 465 . 55 GLN CG C 32.511 0.30 1 466 . 55 GLN HG2 H 1.843 0.02 1 467 . 55 GLN HG3 H 1.550 0.02 1 468 . 56 GLN H H 8.012 0.02 1 469 . 56 GLN N N 118.536 0.20 1 470 . 56 GLN CA C 59.389 0.30 1 471 . 56 GLN HA H 4.103 0.02 1 472 . 56 GLN CB C 28.449 0.30 1 473 . 56 GLN HB2 H 2.145 0.02 1 474 . 56 GLN HB3 H 2.094 0.02 1 475 . 56 GLN CG C 34.074 0.30 1 476 . 56 GLN HG2 H 2.536 0.02 1 477 . 56 GLN HG3 H 2.407 0.02 1 478 . 57 LYS H H 7.976 0.02 1 479 . 57 LYS N N 121.675 0.20 1 480 . 57 LYS CA C 59.701 0.30 1 481 . 57 LYS HA H 4.088 0.02 1 482 . 57 LYS CB C 32.199 0.30 1 483 . 57 LYS HB2 H 2.014 0.02 1 484 . 57 LYS HB3 H 1.874 0.02 1 485 . 57 LYS CG C 25.323 0.30 1 486 . 57 LYS HG2 H 1.424 0.02 2 487 . 57 LYS CD C 29.699 0.30 1 488 . 57 LYS HD2 H 1.689 0.02 2 489 . 57 LYS CE C 41.887 0.30 1 490 . 57 LYS HE2 H 2.937 0.02 1 491 . 57 LYS HE3 H 2.861 0.02 1 492 . 58 TRP H H 8.502 0.02 1 493 . 58 TRP N N 123.525 0.20 1 494 . 58 TRP CA C 60.700 0.30 1 495 . 58 TRP HA H 4.269 0.02 1 496 . 58 TRP CB C 27.500 0.30 1 497 . 58 TRP HB2 H 3.367 0.02 1 498 . 58 TRP HB3 H 3.143 0.02 1 499 . 58 TRP HD1 H 7.220 0.02 1 500 . 58 TRP NE1 N 128.611 0.20 1 501 . 58 TRP HE1 H 9.973 0.02 1 502 . 58 TRP HE3 H 7.490 0.02 1 503 . 58 TRP HZ2 H 7.891 0.02 1 504 . 58 TRP HZ3 H 6.990 0.02 1 505 . 58 TRP HH2 H 6.824 0.02 1 506 . 59 ASP H H 8.404 0.02 1 507 . 59 ASP N N 119.177 0.20 1 508 . 59 ASP CA C 57.814 0.30 1 509 . 59 ASP HA H 4.481 0.02 1 510 . 59 ASP CB C 40.312 0.30 1 511 . 59 ASP HB2 H 2.829 0.02 1 512 . 59 ASP HB3 H 2.752 0.02 1 513 . 60 ALA H H 8.166 0.02 1 514 . 60 ALA N N 123.602 0.20 1 515 . 60 ALA CA C 55.638 0.30 1 516 . 60 ALA HA H 4.145 0.02 1 517 . 60 ALA CB C 18.135 0.30 1 518 . 60 ALA HB H 1.522 0.02 1 519 . 61 THR H H 8.342 0.02 1 520 . 61 THR N N 117.340 0.20 1 521 . 61 THR CA C 68.452 0.30 1 522 . 61 THR HA H 3.779 0.02 1 523 . 61 THR CB C 66.264 0.30 1 524 . 61 THR HB H 3.783 0.02 1 525 . 61 THR CG2 C 20.635 0.30 1 526 . 61 THR HG2 H 0.931 0.02 1 527 . 62 ALA H H 8.668 0.02 1 528 . 62 ALA N N 125.671 0.20 1 529 . 62 ALA CA C 55.013 0.30 1 530 . 62 ALA HA H 3.906 0.02 1 531 . 62 ALA CB C 18.760 0.30 1 532 . 62 ALA HB H 1.236 0.02 1 533 . 63 THR H H 8.092 0.02 1 534 . 63 THR N N 114.831 0.20 1 535 . 63 THR CA C 68.765 0.30 1 536 . 63 THR HA H 3.982 0.02 1 537 . 63 THR CB C 67.202 0.30 1 538 . 63 THR HB H 3.980 0.02 1 539 . 63 THR CG2 C 21.261 0.30 1 540 . 63 THR HG2 H 1.248 0.02 1 541 . 64 GLU H H 7.444 0.02 1 542 . 64 GLU N N 121.290 0.20 1 543 . 64 GLU CA C 58.764 0.30 1 544 . 64 GLU HA H 4.367 0.02 1 545 . 64 GLU CB C 28.449 0.30 1 546 . 64 GLU HB2 H 2.013 0.02 1 547 . 64 GLU HB3 H 1.953 0.02 1 548 . 64 GLU CG C 35.324 0.30 1 549 . 64 GLU HG2 H 2.414 0.02 1 550 . 64 GLU HG3 H 2.285 0.02 1 551 . 65 LEU H H 8.252 0.02 1 552 . 65 LEU N N 121.733 0.20 1 553 . 65 LEU CA C 58.764 0.30 1 554 . 65 LEU HA H 4.043 0.02 1 555 . 65 LEU CB C 40.950 0.30 1 556 . 65 LEU HB2 H 2.021 0.02 1 557 . 65 LEU HB3 H 1.335 0.02 1 558 . 65 LEU CG C 26.886 0.30 1 559 . 65 LEU CD1 C 26.573 0.30 1 560 . 65 LEU HD1 H 0.909 0.02 1 561 . 65 LEU CD2 C 24.073 0.30 1 562 . 65 LEU HD2 H 0.871 0.02 1 563 . 65 LEU HG H 1.655 0.02 1 564 . 66 ASN H H 8.791 0.02 1 565 . 66 ASN N N 118.438 0.20 1 566 . 66 ASN CA C 56.563 0.30 1 567 . 66 ASN HA H 4.581 0.02 1 568 . 66 ASN CB C 38.020 0.30 1 569 . 66 ASN HB2 H 2.839 0.02 1 570 . 66 ASN HB3 H 2.747 0.02 1 571 . 67 ASN H H 8.735 0.02 1 572 . 67 ASN N N 119.692 0.20 1 573 . 67 ASN CA C 56.263 0.30 1 574 . 67 ASN HA H 4.512 0.02 1 575 . 67 ASN CB C 37.824 0.30 1 576 . 67 ASN HB2 H 2.898 0.02 1 577 . 67 ASN HB3 H 2.776 0.02 1 578 . 68 ALA H H 8.997 0.02 1 579 . 68 ALA N N 124.295 0.20 1 580 . 68 ALA CA C 55.013 0.30 1 581 . 68 ALA HA H 4.116 0.02 1 582 . 68 ALA CB C 18.760 0.30 1 583 . 68 ALA HB H 1.643 0.02 1 584 . 69 LEU H H 9.089 0.02 1 585 . 69 LEU N N 123.148 0.20 1 586 . 69 LEU CA C 58.451 0.30 1 587 . 69 LEU HA H 4.061 0.02 1 588 . 69 LEU CB C 41.887 0.30 1 589 . 69 LEU HB2 H 2.201 0.02 1 590 . 69 LEU HB3 H 1.907 0.02 1 591 . 69 LEU CG C 27.824 0.30 1 592 . 69 LEU CD1 C 26.573 0.30 1 593 . 69 LEU HD1 H 0.995 0.02 1 594 . 69 LEU CD2 C 26.573 0.30 1 595 . 69 LEU HD2 H 0.916 0.02 1 596 . 69 LEU HG H 1.872 0.02 1 597 . 70 GLN H H 8.470 0.02 1 598 . 70 GLN N N 119.594 0.20 1 599 . 70 GLN CA C 59.389 0.30 1 600 . 70 GLN HA H 4.066 0.02 1 601 . 70 GLN CB C 28.449 0.30 1 602 . 70 GLN HB2 H 2.231 0.02 2 603 . 70 GLN CG C 33.762 0.30 1 604 . 70 GLN HG2 H 2.622 0.02 1 605 . 70 GLN HG3 H 2.471 0.02 1 606 . 71 ASN H H 8.097 0.02 1 607 . 71 ASN N N 117.051 0.20 1 608 . 71 ASN CA C 56.563 0.30 1 609 . 71 ASN HA H 4.515 0.02 1 610 . 71 ASN CB C 39.375 0.30 1 611 . 71 ASN HB2 H 2.835 0.02 1 612 . 71 ASN HB3 H 2.759 0.02 1 613 . 72 LEU H H 8.206 0.02 1 614 . 72 LEU N N 123.293 0.20 1 615 . 72 LEU CA C 58.451 0.30 1 616 . 72 LEU HA H 3.978 0.02 1 617 . 72 LEU CB C 42.200 0.30 1 618 . 72 LEU HB2 H 2.135 0.02 1 619 . 72 LEU HB3 H 1.420 0.02 1 620 . 72 LEU CG C 26.886 0.30 1 621 . 72 LEU CD1 C 24.698 0.30 1 622 . 72 LEU HD1 H 0.799 0.02 1 623 . 72 LEU CD2 C 26.573 0.30 1 624 . 72 LEU HD2 H 0.430 0.02 1 625 . 72 LEU HG H 1.372 0.02 1 626 . 73 ALA H H 8.456 0.02 1 627 . 73 ALA N N 120.981 0.20 1 628 . 73 ALA CA C 55.951 0.30 1 629 . 73 ALA HA H 3.846 0.02 1 630 . 73 ALA CB C 17.823 0.30 1 631 . 73 ALA HB H 1.450 0.02 1 632 . 74 ARG H H 7.998 0.02 1 633 . 74 ARG N N 117.744 0.20 1 634 . 74 ARG CA C 59.389 0.30 1 635 . 74 ARG HA H 4.089 0.02 1 636 . 74 ARG CB C 30.324 0.30 1 637 . 74 ARG HB2 H 1.969 0.02 1 638 . 74 ARG HB3 H 1.912 0.02 1 639 . 74 ARG CG C 27.199 0.30 1 640 . 74 ARG HG2 H 1.726 0.02 1 641 . 74 ARG HG3 H 1.557 0.02 1 642 . 74 ARG CD C 43.137 0.30 1 643 . 74 ARG HD2 H 3.245 0.02 1 644 . 74 ARG HD3 H 3.187 0.02 1 645 . 75 THR H H 8.167 0.02 1 646 . 75 THR N N 113.583 0.20 1 647 . 75 THR CA C 68.765 0.30 1 648 . 75 THR HA H 3.950 0.02 1 649 . 75 THR CB C 66.889 0.30 1 650 . 75 THR HB H 3.960 0.02 1 651 . 75 THR CG2 C 21.261 0.30 1 652 . 75 THR HG2 H 1.250 0.02 1 653 . 76 ILE H H 8.277 0.02 1 654 . 76 ILE N N 122.460 0.20 1 655 . 76 ILE CA C 65.952 0.30 1 656 . 76 ILE HA H 4.290 0.02 1 657 . 76 ILE CB C 37.199 0.30 1 658 . 76 ILE HB H 1.941 0.02 1 659 . 76 ILE CG2 C 17.823 0.30 1 660 . 76 ILE HG2 H 0.974 0.02 1 661 . 76 ILE CG1 C 29.386 0.30 1 662 . 76 ILE HG12 H 1.262 0.02 1 663 . 76 ILE CD1 C 13.447 0.30 1 664 . 76 ILE HD1 H 0.771 0.02 1 665 . 77 SER H H 7.751 0.02 1 666 . 77 SER N N 114.969 0.20 1 667 . 77 SER CA C 62.201 0.30 1 668 . 77 SER HA H 4.162 0.02 1 669 . 77 SER CB C 62.514 0.30 1 670 . 77 SER HB2 H 4.028 0.02 1 671 . 77 SER HB3 H 4.034 0.02 1 672 . 78 GLU H H 8.339 0.02 1 673 . 78 GLU N N 120.750 0.20 1 674 . 78 GLU CA C 59.389 0.30 1 675 . 78 GLU HA H 3.989 0.02 1 676 . 78 GLU CB C 29.074 0.30 1 677 . 78 GLU HB2 H 1.981 0.02 2 678 . 78 GLU CG C 36.887 0.30 1 679 . 78 GLU HG2 H 2.243 0.02 1 680 . 78 GLU HG3 H 2.180 0.02 1 681 . 79 ALA H H 8.176 0.02 1 682 . 79 ALA N N 123.061 0.20 1 683 . 79 ALA CA C 54.701 0.30 1 684 . 79 ALA HA H 4.147 0.02 1 685 . 79 ALA CB C 17.510 0.30 1 686 . 79 ALA HB H 1.519 0.02 1 687 . 80 GLY H H 8.172 0.02 1 688 . 80 GLY N N 105.490 0.20 1 689 . 80 GLY CA C 47.000 0.30 1 690 . 80 GLY HA2 H 4.062 0.02 1 691 . 80 GLY HA3 H 3.881 0.02 1 692 . 81 GLN H H 7.812 0.02 1 693 . 81 GLN N N 120.057 0.20 1 694 . 81 GLN CA C 57.826 0.30 1 695 . 81 GLN HA H 4.157 0.02 1 696 . 81 GLN CB C 28.761 0.30 1 697 . 81 GLN HB2 H 2.219 0.02 1 698 . 81 GLN HB3 H 2.136 0.02 1 699 . 81 GLN CG C 34.074 0.30 1 700 . 81 GLN HG2 H 2.480 0.02 1 701 . 81 GLN HG3 H 2.411 0.02 1 702 . 82 ALA H H 7.970 0.02 1 703 . 82 ALA N N 122.483 0.20 1 704 . 82 ALA CA C 53.763 0.30 1 705 . 82 ALA HA H 4.176 0.02 1 706 . 82 ALA CB C 18.760 0.30 1 707 . 82 ALA HB H 1.361 0.02 1 708 . 83 MET H H 7.970 0.02 1 709 . 83 MET N N 117.589 0.20 1 710 . 83 MET CA C 56.889 0.30 1 711 . 83 MET HA H 4.344 0.02 1 712 . 83 MET CB C 33.137 0.30 1 713 . 83 MET HB2 H 2.142 0.02 1 714 . 83 MET HB3 H 2.096 0.02 1 715 . 83 MET CG C 32.199 0.30 1 716 . 83 MET HG2 H 2.739 0.02 1 717 . 83 MET HG3 H 2.618 0.02 1 718 . 84 ALA H H 7.836 0.02 1 719 . 84 ALA N N 122.947 0.20 1 720 . 84 ALA CA C 52.826 0.30 1 721 . 84 ALA HA H 4.361 0.02 1 722 . 84 ALA CB C 18.448 0.30 1 723 . 84 ALA HB H 1.459 0.02 1 724 . 85 SER H H 7.925 0.02 1 725 . 85 SER N N 113.696 0.20 1 726 . 85 SER CA C 58.764 0.30 1 727 . 85 SER HA H 4.441 0.02 1 728 . 85 SER CB C 63.764 0.30 1 729 . 85 SER HB2 H 3.979 0.02 1 730 . 85 SER HB3 H 3.927 0.02 1 731 . 86 THR H H 8.022 0.02 1 732 . 86 THR N N 115.196 0.20 1 733 . 86 THR CA C 62.514 0.30 1 734 . 86 THR HA H 4.384 0.02 1 735 . 86 THR CB C 70.015 0.30 1 736 . 86 THR HB H 4.240 0.02 1 737 . 86 THR CG2 C 20.948 0.30 1 738 . 86 THR HG2 H 1.233 0.02 1 739 . 87 GLU H H 8.256 0.02 1 740 . 87 GLU N N 122.251 0.20 1 741 . 87 GLU CA C 56.576 0.30 1 742 . 87 GLU HA H 3.759 0.02 1 743 . 87 GLU CB C 30.000 0.30 1 744 . 87 GLU HB2 H 1.972 0.02 1 745 . 87 GLU HB3 H 1.946 0.02 1 746 . 87 GLU CG C 31.574 0.30 1 747 . 87 GLU HG2 H 2.633 0.02 2 748 . 88 GLY H H 8.287 0.02 1 749 . 88 GLY N N 109.537 0.20 1 750 . 88 GLY CA C 45.325 0.30 1 751 . 88 GLY HA2 H 4.512 0.02 1 752 . 88 GLY HA3 H 3.901 0.02 1 753 . 89 ASN H H 8.217 0.02 1 754 . 89 ASN N N 118.665 0.20 1 755 . 89 ASN CA C 53.126 0.30 1 756 . 89 ASN HA H 4.769 0.02 1 757 . 89 ASN CB C 39.062 0.30 1 758 . 89 ASN HB2 H 2.832 0.02 1 759 . 89 ASN HB3 H 2.756 0.02 1 760 . 90 VAL H H 8.098 0.02 1 761 . 90 VAL N N 120.057 0.20 1 762 . 90 VAL CA C 62.514 0.30 1 763 . 90 VAL HA H 4.251 0.02 1 764 . 90 VAL CB C 32.824 0.30 1 765 . 90 VAL HB H 2.171 0.02 1 766 . 90 VAL CG1 C 21.573 0.30 1 767 . 90 VAL HG1 H 0.948 0.02 1 768 . 90 VAL CG2 C 20.635 0.30 1 769 . 90 VAL HG2 H 0.947 0.02 1 770 . 91 THR H H 8.144 0.02 1 771 . 91 THR N N 117.049 0.20 1 772 . 91 THR CA C 62.827 0.30 1 773 . 91 THR HA H 4.335 0.02 1 774 . 91 THR CB C 70.015 0.30 1 775 . 91 THR HB H 4.222 0.02 1 776 . 91 THR CG2 C 20.948 0.30 1 777 . 91 THR HG2 H 1.229 0.02 1 778 . 92 GLY H H 8.260 0.02 1 779 . 92 GLY N N 110.807 0.20 1 780 . 92 GLY CA C 45.300 0.30 1 781 . 92 GLY HA2 H 3.943 0.02 1 782 . 92 GLY HA3 H 3.923 0.02 1 783 . 93 MET H H 7.953 0.02 1 784 . 93 MET N N 119.245 0.20 1 785 . 93 MET CA C 55.638 0.30 1 786 . 93 MET HA H 4.468 0.02 1 787 . 93 MET CB C 33.137 0.30 1 788 . 93 MET HB2 H 1.845 0.02 2 789 . 93 MET CG C 32.199 0.30 1 790 . 93 MET HG2 H 2.373 0.02 1 791 . 93 MET HG3 H 2.309 0.02 1 792 . 94 PHE H H 8.135 0.02 1 793 . 94 PHE N N 120.514 0.20 1 794 . 94 PHE CA C 57.514 0.30 1 795 . 94 PHE HA H 4.671 0.02 1 796 . 94 PHE CB C 39.700 0.30 1 797 . 94 PHE HB2 H 3.242 0.02 1 798 . 94 PHE HB3 H 2.948 0.02 1 799 . 94 PHE HD1 H 7.302 0.02 2 800 . 94 PHE HE1 H 7.217 0.02 2 801 . 95 ALA H H 7.732 0.02 1 802 . 95 ALA N N 130.846 0.20 1 803 . 95 ALA CA C 53.763 0.30 1 804 . 95 ALA HA H 4.124 0.02 1 805 . 95 ALA CB C 20.323 0.30 1 806 . 95 ALA HB H 1.322 0.02 1 stop_ save_