data_10027 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; chemical shift assignment of DnaA domain I-II ; _BMRB_accession_number 10027 _BMRB_flat_file_name bmr10027.str _Entry_type original _Submission_date 2006-10-05 _Accession_date 2006-10-05 _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 Abe Yoshito . . 2 Watanabe Noriko . . 3 Yoshida Yuichiro . . 4 Katayama Tsutomu . . 5 Ueda Tadashi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 595 "13C chemical shifts" 459 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-31 update BMRB 'complete entry citation' 2007-06-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Assignment of 1H, 13C and 15N resonances of N-terminal domain of DnaA protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636826 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yoshito Abe . . 2 Noriko Watanabe . . 3 Yuichiro Yoshida . . 4 Fumi Ebata . . 5 Tsutomu Katayama . . 6 Tadashi Ueda . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 1 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 57 _Page_last 59 _Year 2007 _Details . loop_ _Keyword DnaA 'replication initiation' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DnaA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'N-terminal domain of DnaA' $DnaA_N stop_ _System_molecular_weight 11000 _System_physical_state native _System_oligomer_state 'protein monomer' _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'N-terminal domain of DnaA' stop_ loop_ _Biological_function 'replication factor' stop_ _Database_query_date . _Details 'N-terminal domain of DnaA protein' save_ ######################## # Monomeric polymers # ######################## save_DnaA_N _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'N-terminal domain of DnaA' _Molecular_mass 11000 _Mol_thiol_state 'all free' loop_ _Biological_function 'replication initiation' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; SLSLWQQCLARLQDELPATE FSMWIRPLQAELSDNTLALY APNRFVLDWVRDKYLNNING LLTSFCGADAPQLRFEVGTK PVTQTPQAAVTSNVAAPAQV AQTQPQR ; loop_ _Residue_seq_code _Residue_label 1 SER 2 LEU 3 SER 4 LEU 5 TRP 6 GLN 7 GLN 8 CYS 9 LEU 10 ALA 11 ARG 12 LEU 13 GLN 14 ASP 15 GLU 16 LEU 17 PRO 18 ALA 19 THR 20 GLU 21 PHE 22 SER 23 MET 24 TRP 25 ILE 26 ARG 27 PRO 28 LEU 29 GLN 30 ALA 31 GLU 32 LEU 33 SER 34 ASP 35 ASN 36 THR 37 LEU 38 ALA 39 LEU 40 TYR 41 ALA 42 PRO 43 ASN 44 ARG 45 PHE 46 VAL 47 LEU 48 ASP 49 TRP 50 VAL 51 ARG 52 ASP 53 LYS 54 TYR 55 LEU 56 ASN 57 ASN 58 ILE 59 ASN 60 GLY 61 LEU 62 LEU 63 THR 64 SER 65 PHE 66 CYS 67 GLY 68 ALA 69 ASP 70 ALA 71 PRO 72 GLN 73 LEU 74 ARG 75 PHE 76 GLU 77 VAL 78 GLY 79 THR 80 LYS 81 PRO 82 VAL 83 THR 84 GLN 85 THR 86 PRO 87 GLN 88 ALA 89 ALA 90 VAL 91 THR 92 SER 93 ASN 94 VAL 95 ALA 96 ALA 97 PRO 98 ALA 99 GLN 100 VAL 101 ALA 102 GLN 103 THR 104 GLN 105 PRO 106 GLN 107 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2E0G "Dnaa N-Terminal Domain" 100.00 107 100.00 100.00 2.19e-70 DBJ BAB38060 "replication initiation protein DnaA [Escherichia coli O157:H7 str. Sakai]" 100.00 467 99.07 99.07 1.23e-67 DBJ BAE77592 "chromosomal replication initiator protein DnaA, DNA-binding transcriptional dual regulator [Escherichia coli str. K12 substr. W" 100.00 467 100.00 100.00 1.09e-68 DBJ BAG79512 "DNA replication initiator protein DnaA [Escherichia coli SE11]" 100.00 467 100.00 100.00 1.09e-68 DBJ BAI28038 "chromosomal replication initiator protein DnaA, DNA-binding transcriptional dual regulator [Escherichia coli O26:H11 str. 11368" 100.00 467 100.00 100.00 1.01e-68 DBJ BAI33157 "chromosomal replication initiator protein DnaA, DNA-binding transcriptional dual regulator [Escherichia coli O103:H2 str. 12009" 100.00 467 100.00 100.00 1.09e-68 EMBL CAP78161 "chromosomal replication initiator protein dnaA [Escherichia coli LF82]" 100.00 467 100.00 100.00 1.09e-68 EMBL CAQ34046 "chromosomal replication initiator protein DnaA; DNA-binding transcriptional dual regulator [Escherichia coli BL21(DE3)]" 100.00 467 100.00 100.00 1.09e-68 EMBL CAR00675 "chromosomal replication initiator protein DnaA, DNA-binding transcriptional dual regulator [Escherichia coli IAI1]" 100.00 467 100.00 100.00 1.09e-68 EMBL CAR05331 "chromosomal replication initiator protein DnaA, DNA-binding transcriptional dual regulator [Escherichia coli S88]" 100.00 467 100.00 100.00 1.09e-68 EMBL CAR10518 "chromosomal replication initiator protein DnaA, DNA-binding transcriptional dual regulator [Escherichia coli ED1a]" 100.00 467 100.00 100.00 1.09e-68 GB AAA62053 "dnaA (CG Site No. 851) [Escherichia coli]" 100.00 471 100.00 100.00 1.02e-68 GB AAB59149 "DnaA protein (gtg start codon) [Escherichia coli]" 100.00 467 100.00 100.00 1.09e-68 GB AAC76725 "chromosomal replication initiator protein DnaA, DNA-binding transcriptional dual regulator [Escherichia coli str. K-12 substr. " 100.00 467 100.00 100.00 1.09e-68 GB AAG58899 "DNA biosynthesis; initiation of chromosome replication; can be transcription regulator [Escherichia coli O157:H7 str. EDL933]" 100.00 467 99.07 99.07 1.23e-67 GB AAN45205 "replication initiation protein DnaA [Shigella flexneri 2a str. 301]" 79.44 408 100.00 100.00 7.65e-51 REF NP_312664 "chromosomal replication initiation protein [Escherichia coli O157:H7 str. Sakai]" 100.00 467 99.07 99.07 1.23e-67 REF NP_418157 "chromosomal replication initiator protein DnaA, DNA-binding transcriptional dual regulator [Escherichia coli str. K-12 substr. " 100.00 467 100.00 100.00 1.09e-68 REF WP_000059087 "chromosomal replication initiator protein DnaA [Escherichia coli]" 100.00 467 99.07 99.07 3.42e-68 REF WP_000059101 "chromosomal replication initiator protein DnaA [Shigella dysenteriae]" 100.00 467 99.07 99.07 1.27e-67 REF WP_000059102 "MULTISPECIES: chromosomal replication initiator protein DnaA [Escherichia]" 100.00 467 98.13 98.13 1.80e-67 SP A7ZTQ8 "RecName: Full=Chromosomal replication initiator protein DnaA" 100.00 467 100.00 100.00 1.09e-68 SP A8A6G3 "RecName: Full=Chromosomal replication initiator protein DnaA" 100.00 467 100.00 100.00 1.09e-68 SP B1IYP2 "RecName: Full=Chromosomal replication initiator protein DnaA" 100.00 467 100.00 100.00 9.69e-69 SP B1LL27 "RecName: Full=Chromosomal replication initiator protein DnaA" 100.00 467 100.00 100.00 1.09e-68 SP B2TUS6 "RecName: Full=Chromosomal replication initiator protein DnaA" 100.00 467 100.00 100.00 9.59e-69 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 _Cell_line _Organelle _Fraction _Gene_mnemonic $DnaA_N 'Bacterium coli' 83333 Eubacteria Protista Escherichia Coli K-12 'Escherichia coli BL-21' cytosol 'no (cytoplasm)' dnaA stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Cell_line _Vector_type _Vector_name _Vendor_name $DnaA_N 'recombinant technology' 'bacterium coli' Escherichia coli K-12 BL-21 plasmid pET-22b invitrogen 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 $DnaA_N 0.5 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM . 'ethylenediaminetetracetic acid' 1 mM . 'sodium chloride' 40 mM . Dithiothreitol 2 mM . sucrose 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version 2.5 loop_ _Vendor _Address _Electronic_address 'Dlaglio, F' . delaglio@nih.gov stop_ loop_ _Task 'Fourier Transfer' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Olivia _Version 1.13.0 loop_ _Vendor _Address _Electronic_address 'hokkaido University' Japan yokochi@pharm.hokudai.ac.jp stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Inova 600' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $sample_1 save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCOCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label $sample_1 save_ save_HNCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $sample_1 save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_CBCACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_15N_3D_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N 3D TOCSY' _Sample_label $sample_1 save_ save_15N_enhanced_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N enhanced NOESY' _Sample_label $sample_1 save_ save_HCCH_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _Sample_label $sample_1 save_ save_HCCH_COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH COSY' _Sample_label $sample_1 save_ save_13C_enhanced_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '13C enhanced NOESY' _Sample_label $sample_1 save_ save_1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _Sample_label $sample_1 save_ save_1H_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _Sample_label $sample_1 save_ save_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H-13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCOCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACO _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCACONH _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N_3D_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '15N 3D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N_enhanced_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '15N enhanced NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH_COSY _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C_enhanced_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '13C enhanced NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _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 6.0 0.2 pH temperature 298 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_pH6 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '1H-15N HSQC' '1H-13C HSQC' HNCA HNCOCA HNCACO HNCO CBCACONH HNCACB '15N 3D TOCSY' '15N enhanced NOESY' 'HCCH TOCSY' 'HCCH COSY' '13C enhanced NOESY' '1H NOESY' '1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'N-terminal domain of DnaA' _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 2 LEU HA H 4.49 0.02 1 2 2 2 LEU HB2 H 1.521 0.02 1 3 2 2 LEU HB3 H 1.543 0.02 1 4 2 2 LEU HG H 1.599 0.02 1 5 2 2 LEU HD1 H 0.746 0.02 2 6 2 2 LEU HD2 H 0.746 0.02 2 7 2 2 LEU C C 177.483 0.1 1 8 2 2 LEU CA C 54.672 0.1 1 9 2 2 LEU CB C 43.16 0.1 1 10 2 2 LEU CG C 24.9 0.1 1 11 2 2 LEU CD1 C 23.142 0.1 4 12 2 2 LEU CD2 C 23.142 0.1 4 13 3 3 SER H H 8.792 0.02 1 14 3 3 SER HA H 4.288 0.02 1 15 3 3 SER HB2 H 3.998 0.02 2 16 3 3 SER HB3 H 3.998 0.02 2 17 3 3 SER C C 175.004 0.1 1 18 3 3 SER CA C 58.009 0.1 1 19 3 3 SER CB C 64.443 0.1 1 20 3 3 SER N N 120.152 0.2 1 21 4 4 LEU H H 8.706 0.02 1 22 4 4 LEU HA H 4.004 0.02 1 23 4 4 LEU HB2 H 1.625 0.02 2 24 4 4 LEU HB3 H 1.625 0.02 2 25 4 4 LEU HG H 1.675 0.02 1 26 4 4 LEU HD1 H 0.939 0.02 2 27 4 4 LEU HD2 H 0.939 0.02 2 28 4 4 LEU C C 179.354 0.1 1 29 4 4 LEU CA C 58.432 0.1 1 30 4 4 LEU CB C 42.01 0.1 1 31 4 4 LEU CG C 26.618 0.1 1 32 4 4 LEU CD1 C 24.924 0.1 4 33 4 4 LEU CD2 C 24.924 0.1 4 34 4 4 LEU N N 122.68 0.2 1 35 5 5 TRP H H 8.73 0.02 1 36 5 5 TRP HA H 4.705 0.02 1 37 5 5 TRP HB2 H 3.015 0.02 2 38 5 5 TRP HB3 H 3.015 0.02 2 39 5 5 TRP HD1 H 7.061 0.02 1 40 5 5 TRP HE1 H 10.085 0.02 1 41 5 5 TRP HE3 H 7.39 0.02 1 42 5 5 TRP HZ2 H 7.177 0.02 1 43 5 5 TRP HZ3 H 7.161 0.02 1 44 5 5 TRP HH2 H 6.691 0.02 1 45 5 5 TRP C C 177.246 0.1 1 46 5 5 TRP CA C 59.119 0.1 1 47 5 5 TRP CB C 30.124 0.1 1 48 5 5 TRP CD1 C 128.393 0.1 1 49 5 5 TRP CZ2 C 114.335 0.1 1 50 5 5 TRP CZ3 C 124.555 0.1 1 51 5 5 TRP CH2 C 122.458 0.1 1 52 5 5 TRP N N 117.642 0.2 1 53 5 5 TRP NE1 N 127.406 0.2 1 54 6 6 GLN H H 7.837 0.02 1 55 6 6 GLN HA H 3.618 0.02 1 56 6 6 GLN HB2 H 1.936 0.02 2 57 6 6 GLN HB3 H 1.936 0.02 2 58 6 6 GLN HG2 H 2.356 0.02 2 59 6 6 GLN HG3 H 2.356 0.02 2 60 6 6 GLN C C 179.436 0.1 1 61 6 6 GLN CA C 59.213 0.1 1 62 6 6 GLN CB C 28.774 0.1 1 63 6 6 GLN CG C 34.41 0.1 1 64 6 6 GLN N N 117.113 0.2 1 65 7 7 GLN H H 6.359 0.02 1 66 7 7 GLN HA H 3.835 0.02 1 67 7 7 GLN HB2 H 1.769 0.02 2 68 7 7 GLN HB3 H 1.769 0.02 2 69 7 7 GLN HG2 H 2.105 0.02 2 70 7 7 GLN HG3 H 2.105 0.02 2 71 7 7 GLN HE21 H 6.507 0.02 1 72 7 7 GLN HE22 H 6.383 0.02 1 73 7 7 GLN C C 179.164 0.1 1 74 7 7 GLN CA C 59.437 0.1 1 75 7 7 GLN CB C 29.088 0.1 1 76 7 7 GLN CG C 34.969 0.1 1 77 7 7 GLN N N 109.406 0.2 1 78 7 7 GLN NE2 N 109.209 0.2 1 79 8 8 CYS H H 7.741 0.02 1 80 8 8 CYS HA H 4.064 0.02 1 81 8 8 CYS HB2 H 2.943 0.02 1 82 8 8 CYS HB3 H 2.03 0.02 1 83 8 8 CYS C C 176.428 0.1 1 84 8 8 CYS CA C 63.953 0.1 1 85 8 8 CYS CB C 27.026 0.1 1 86 8 8 CYS N N 118.233 0.2 1 87 9 9 LEU H H 8.482 0.02 1 88 9 9 LEU HA H 3.418 0.02 1 89 9 9 LEU HB2 H 1.478 0.02 1 90 9 9 LEU HB3 H 1.196 0.02 1 91 9 9 LEU HG H 1.47 0.02 1 92 9 9 LEU HD1 H 0.665 0.02 2 93 9 9 LEU HD2 H 0.521 0.02 2 94 9 9 LEU C C 178.288 0.1 1 95 9 9 LEU CA C 57.863 0.1 1 96 9 9 LEU CB C 42.436 0.1 1 97 9 9 LEU CG C 25.202 0.1 1 98 9 9 LEU CD1 C 25.266 0.1 1 99 9 9 LEU CD2 C 23.806 0.1 1 100 9 9 LEU N N 119.981 0.2 1 101 10 10 ALA H H 7.357 0.02 1 102 10 10 ALA HA H 3.84 0.02 1 103 10 10 ALA HB H 1.326 0.02 1 104 10 10 ALA C C 180.119 0.1 1 105 10 10 ALA CA C 54.827 0.1 1 106 10 10 ALA CB C 18.117 0.1 1 107 10 10 ALA N N 119.114 0.2 1 108 11 11 ARG H H 6.964 0.02 1 109 11 11 ARG HA H 4.185 0.02 1 110 11 11 ARG HB2 H 1.833 0.02 1 111 11 11 ARG HB3 H 1.987 0.02 1 112 11 11 ARG HG2 H 1.542 0.02 2 113 11 11 ARG HG3 H 1.542 0.02 2 114 11 11 ARG HD2 H 3.23 0.02 2 115 11 11 ARG HD3 H 3.23 0.02 2 116 11 11 ARG C C 179.24 0.1 1 117 11 11 ARG CA C 57.382 0.1 1 118 11 11 ARG CB C 30.502 0.1 1 119 11 11 ARG CG C 27.153 0.1 1 120 11 11 ARG CD C 41.306 0.1 1 121 11 11 ARG N N 115.682 0.2 1 122 12 12 LEU H H 8.639 0.02 1 123 12 12 LEU HA H 3.936 0.02 1 124 12 12 LEU HB2 H 1.908 0.02 1 125 12 12 LEU HB3 H 1.666 0.02 1 126 12 12 LEU HG H 1.274 0.02 1 127 12 12 LEU HD1 H 0.698 0.02 2 128 12 12 LEU HD2 H 0.544 0.02 2 129 12 12 LEU C C 177.965 0.1 1 130 12 12 LEU CA C 58.124 0.1 1 131 12 12 LEU CB C 41.515 0.1 1 132 12 12 LEU CG C 26.254 0.1 1 133 12 12 LEU CD1 C 22.925 0.1 1 134 12 12 LEU CD2 C 27.369 0.1 1 135 12 12 LEU N N 120.433 0.2 1 136 13 13 GLN H H 8.225 0.02 1 137 13 13 GLN HA H 3.006 0.02 1 138 13 13 GLN HB2 H 1.451 0.02 1 139 13 13 GLN HB3 H 1.202 0.02 1 140 13 13 GLN HG2 H 1.718 0.02 1 141 13 13 GLN HG3 H 1.274 0.02 1 142 13 13 GLN HE21 H 7.315 0.02 1 143 13 13 GLN C C 177.346 0.1 1 144 13 13 GLN CA C 57.909 0.1 1 145 13 13 GLN CB C 27.394 0.1 1 146 13 13 GLN CG C 33.736 0.1 1 147 13 13 GLN N N 117.713 0.2 1 148 13 13 GLN NE2 N 112.117 0.2 1 149 14 14 ASP H H 6.947 0.02 1 150 14 14 ASP HA H 4.461 0.02 1 151 14 14 ASP HB2 H 2.666 0.02 1 152 14 14 ASP C C 177.392 0.1 1 153 14 14 ASP CA C 55.933 0.1 1 154 14 14 ASP CB C 41.469 0.1 1 155 14 14 ASP N N 116.314 0.2 1 156 15 15 GLU H H 7.561 0.02 1 157 15 15 GLU HA H 4.205 0.02 1 158 15 15 GLU HB2 H 1.898 0.02 2 159 15 15 GLU HB3 H 1.898 0.02 2 160 15 15 GLU HG2 H 2.3 0.02 2 161 15 15 GLU HG3 H 2.3 0.02 2 162 15 15 GLU C C 176.742 0.1 1 163 15 15 GLU CA C 57.685 0.1 1 164 15 15 GLU CB C 32.069 0.1 1 165 15 15 GLU CG C 36.363 0.1 1 166 15 15 GLU N N 117.057 0.2 1 167 16 16 LEU H H 7.958 0.02 1 168 16 16 LEU HA H 4.698 0.02 1 169 16 16 LEU HB2 H 1.769 0.02 2 170 16 16 LEU HB3 H 1.769 0.02 2 171 16 16 LEU HG H 1.142 0.02 1 172 16 16 LEU HD1 H 0.772 0.02 2 173 16 16 LEU HD2 H 0.688 0.02 2 174 16 16 LEU CA C 53.473 0.1 1 175 16 16 LEU CB C 42.815 0.1 1 176 16 16 LEU CG C 27.45 0.1 1 177 16 16 LEU CD1 C 26.236 0.1 1 178 16 16 LEU CD2 C 24.014 0.1 1 179 16 16 LEU N N 120.312 0.2 1 180 17 17 PRO HA H 4.495 0.02 1 181 17 17 PRO HB2 H 2.58 0.02 1 182 17 17 PRO HB3 H 1.858 0.02 1 183 17 17 PRO HG2 H 2.26 0.02 1 184 17 17 PRO HD2 H 3.513 0.02 2 185 17 17 PRO HD3 H 3.513 0.02 2 186 17 17 PRO C C 177.793 0.1 1 187 17 17 PRO CA C 62.711 0.1 1 188 17 17 PRO CB C 32.521 0.1 1 189 17 17 PRO CG C 28.064 0.1 1 190 17 17 PRO CD C 49.982 0.1 1 191 18 18 ALA H H 8.948 0.02 1 192 18 18 ALA HA H 4.153 0.02 1 193 18 18 ALA HB H 1.5 0.02 1 194 18 18 ALA C C 180.631 0.1 1 195 18 18 ALA CA C 56.042 0.1 1 196 18 18 ALA CB C 18.552 0.1 1 197 18 18 ALA N N 128.021 0.2 1 198 19 19 THR H H 8.477 0.02 1 199 19 19 THR HA H 3.974 0.02 1 200 19 19 THR HB H 4.146 0.02 1 201 19 19 THR HG2 H 1.221 0.02 1 202 19 19 THR C C 176.621 0.1 1 203 19 19 THR CA C 65.264 0.1 1 204 19 19 THR CB C 68.031 0.1 1 205 19 19 THR CG2 C 22.324 0.1 1 206 19 19 THR N N 109.888 0.2 1 207 20 20 GLU H H 7.114 0.02 1 208 20 20 GLU HA H 4.254 0.02 1 209 20 20 GLU HB2 H 2.581 0.02 1 210 20 20 GLU HB3 H 2.208 0.02 1 211 20 20 GLU HG2 H 2.936 0.02 1 212 20 20 GLU C C 178.05 0.1 1 213 20 20 GLU CA C 58.859 0.1 1 214 20 20 GLU CB C 30.169 0.1 1 215 20 20 GLU CG C 37.404 0.1 1 216 20 20 GLU N N 120.622 0.2 1 217 21 21 PHE H H 8.408 0.02 1 218 21 21 PHE HA H 3.789 0.02 1 219 21 21 PHE HB2 H 3.091 0.02 1 220 21 21 PHE HB3 H 2.913 0.02 1 221 21 21 PHE HD1 H 6.907 0.02 3 222 21 21 PHE HD2 H 6.907 0.02 3 223 21 21 PHE HE1 H 7.161 0.02 3 224 21 21 PHE HE2 H 7.161 0.02 3 225 21 21 PHE C C 177.97 0.1 1 226 21 21 PHE CA C 62.511 0.1 1 227 21 21 PHE CB C 40.181 0.1 1 228 21 21 PHE CD1 C 131.211 0.1 3 229 21 21 PHE CD2 C 131.211 0.1 3 230 21 21 PHE CE1 C 130.661 0.1 3 231 21 21 PHE CE2 C 130.661 0.1 3 232 21 21 PHE N N 119.303 0.2 1 233 22 22 SER H H 8.425 0.02 1 234 22 22 SER HA H 3.835 0.02 1 235 22 22 SER HB2 H 3.885 0.02 2 236 22 22 SER HB3 H 3.885 0.02 2 237 22 22 SER C C 174.81 0.1 1 238 22 22 SER CA C 61.96 0.1 1 239 22 22 SER CB C 63.223 0.1 1 240 22 22 SER N N 113.426 0.2 1 241 23 23 MET H H 7.434 0.02 1 242 23 23 MET HA H 3.676 0.02 1 243 23 23 MET HB2 H 1.171 0.02 1 244 23 23 MET HB3 H 0.474 0.02 1 245 23 23 MET HG2 H 1.25 0.02 1 246 23 23 MET HG3 H 1.623 0.02 1 247 23 23 MET HE H 1.58 0.02 1 248 23 23 MET C C 176.389 0.1 1 249 23 23 MET CA C 57.884 0.1 1 250 23 23 MET CB C 32.581 0.1 1 251 23 23 MET CG C 31.169 0.1 1 252 23 23 MET CE C 16.334 0.1 1 253 23 23 MET N N 117.274 0.2 1 254 24 24 TRP H H 7.27 0.02 1 255 24 24 TRP HA H 5.082 0.02 1 256 24 24 TRP HB2 H 3.446 0.02 1 257 24 24 TRP HB3 H 3.045 0.02 1 258 24 24 TRP HD1 H 7.577 0.02 1 259 24 24 TRP HE1 H 9.796 0.02 1 260 24 24 TRP HE3 H 6.514 0.02 1 261 24 24 TRP HZ2 H 6.277 0.02 1 262 24 24 TRP HZ3 H 7.461 0.02 1 263 24 24 TRP HH2 H 6.416 0.02 1 264 24 24 TRP C C 173.925 0.1 1 265 24 24 TRP CA C 56.28 0.1 1 266 24 24 TRP CB C 32.658 0.1 1 267 24 24 TRP CD1 C 120.868 0.1 1 268 24 24 TRP CE3 C 119.776 0.1 1 269 24 24 TRP CZ2 C 114.056 0.1 1 270 24 24 TRP CZ3 C 120.645 0.1 1 271 24 24 TRP CH2 C 123.62 0.1 1 272 24 24 TRP N N 112.109 0.2 1 273 24 24 TRP NE1 N 128.502 0.2 1 274 25 25 ILE H H 6.86 0.02 1 275 25 25 ILE HA H 4.341 0.02 1 276 25 25 ILE HB H 1.509 0.02 1 277 25 25 ILE HG12 H 1.509 0.02 1 278 25 25 ILE HG13 H 0.946 0.02 1 279 25 25 ILE HG2 H 0.628 0.02 1 280 25 25 ILE HD1 H 0.528 0.02 1 281 25 25 ILE C C 177.6 0.1 1 282 25 25 ILE CA C 58.744 0.1 1 283 25 25 ILE CB C 35.541 0.1 1 284 25 25 ILE CG1 C 26.549 0.1 1 285 25 25 ILE CG2 C 19.587 0.1 1 286 25 25 ILE CD1 C 7.808 0.1 1 287 25 25 ILE N N 112.125 0.2 1 288 26 26 ARG H H 7.712 0.02 1 289 26 26 ARG HA H 3.777 0.02 1 290 26 26 ARG HB2 H 1.498 0.02 2 291 26 26 ARG HB3 H 1.498 0.02 2 292 26 26 ARG HG2 H 1.832 0.02 2 293 26 26 ARG HG3 H 1.832 0.02 2 294 26 26 ARG HD2 H 3.236 0.02 2 295 26 26 ARG HD3 H 3.236 0.02 2 296 26 26 ARG HE H 7.501 0.02 1 297 26 26 ARG C C 174.036 0.1 1 298 26 26 ARG CA C 60.183 0.1 1 299 26 26 ARG CB C 28.928 0.1 1 300 26 26 ARG CG C 26.587 0.1 1 301 26 26 ARG CD C 42.352 0.1 1 302 26 26 ARG N N 121.927 0.2 1 303 26 26 ARG NE N 119.386 0.2 1 304 27 27 PRO HA H 4.43 0.02 1 305 27 27 PRO HB2 H 2.355 0.02 1 306 27 27 PRO HB3 H 1.434 0.02 1 307 27 27 PRO HG2 H 1.76 0.02 2 308 27 27 PRO HG3 H 1.76 0.02 2 309 27 27 PRO HD2 H 3.427 0.02 1 310 27 27 PRO HD3 H 2.897 0.02 1 311 27 27 PRO C C 177.002 0.1 1 312 27 27 PRO CA C 64.454 0.1 1 313 27 27 PRO CB C 32.567 0.1 1 314 27 27 PRO CG C 27.526 0.1 1 315 27 27 PRO CD C 50.105 0.1 1 316 28 28 LEU H H 7.436 0.02 1 317 28 28 LEU HA H 4.531 0.02 1 318 28 28 LEU HB2 H 2.214 0.02 1 319 28 28 LEU HG H 1.163 0.02 1 320 28 28 LEU HD1 H 0.901 0.02 2 321 28 28 LEU HD2 H 0.956 0.02 2 322 28 28 LEU C C 177.726 0.1 1 323 28 28 LEU CA C 55.325 0.1 1 324 28 28 LEU CB C 41.542 0.1 1 325 28 28 LEU CG C 26.379 0.1 1 326 28 28 LEU CD1 C 22.217 0.1 1 327 28 28 LEU CD2 C 22.493 0.1 1 328 28 28 LEU N N 114.735 0.2 1 329 29 29 GLN H H 8.464 0.02 1 330 29 29 GLN HA H 4.691 0.02 1 331 29 29 GLN HB2 H 2.368 0.02 1 332 29 29 GLN HB3 H 1.897 0.02 1 333 29 29 GLN HG2 H 1.776 0.02 1 334 29 29 GLN HE21 H 6.464 0.02 1 335 29 29 GLN HE22 H 7.065 0.02 1 336 29 29 GLN C C 173.939 0.1 1 337 29 29 GLN CA C 54.144 0.1 1 338 29 29 GLN CB C 29.337 0.1 1 339 29 29 GLN CG C 33.754 0.1 1 340 29 29 GLN N N 120.945 0.2 1 341 29 29 GLN NE2 N 110.152 0.2 1 342 30 30 ALA H H 8.429 0.02 1 343 30 30 ALA HA H 5.339 0.02 1 344 30 30 ALA HB H 0.411 0.02 1 345 30 30 ALA C C 177.182 0.1 1 346 30 30 ALA CA C 50.64 0.1 1 347 30 30 ALA CB C 22.606 0.1 1 348 30 30 ALA N N 124.749 0.2 1 349 31 31 GLU H H 9.036 0.02 1 350 31 31 GLU HA H 4.518 0.02 1 351 31 31 GLU HB2 H 2.074 0.02 2 352 31 31 GLU HB3 H 2.074 0.02 2 353 31 31 GLU HG2 H 1.86 0.02 2 354 31 31 GLU HG3 H 1.86 0.02 2 355 31 31 GLU C C 173.746 0.1 1 356 31 31 GLU CA C 55.535 0.1 1 357 31 31 GLU CB C 34.218 0.1 1 358 31 31 GLU CG C 35.944 0.1 1 359 31 31 GLU N N 122.189 0.2 1 360 32 32 LEU H H 8.816 0.02 1 361 32 32 LEU HA H 5.193 0.02 1 362 32 32 LEU HB2 H 1.913 0.02 1 363 32 32 LEU HB3 H 1.239 0.02 1 364 32 32 LEU HG H 1.453 0.02 1 365 32 32 LEU HD1 H 0.948 0.02 2 366 32 32 LEU HD2 H 0.88 0.02 2 367 32 32 LEU C C 175.632 0.1 1 368 32 32 LEU CA C 53.935 0.1 1 369 32 32 LEU CB C 43.828 0.1 1 370 32 32 LEU CG C 27.194 0.1 1 371 32 32 LEU CD1 C 26.175 0.1 1 372 32 32 LEU CD2 C 23.261 0.1 1 373 32 32 LEU N N 130.513 0.2 1 374 33 33 SER H H 8.665 0.02 1 375 33 33 SER HA H 4.555 0.02 1 376 33 33 SER HB2 H 3.749 0.02 2 377 33 33 SER HB3 H 3.749 0.02 2 378 33 33 SER C C 173.929 0.1 1 379 33 33 SER CA C 57.244 0.1 1 380 33 33 SER CB C 64.27 0.1 1 381 33 33 SER N N 121.665 0.2 1 382 34 34 ASP H H 9.089 0.02 1 383 34 34 ASP HA H 4.172 0.02 1 384 34 34 ASP HB2 H 2.776 0.02 1 385 34 34 ASP HB3 H 2.589 0.02 1 386 34 34 ASP C C 175.618 0.1 1 387 34 34 ASP CA C 56.399 0.1 1 388 34 34 ASP CB C 39.823 0.1 1 389 34 34 ASP N N 124.465 0.2 1 390 35 35 ASN H H 8.696 0.02 1 391 35 35 ASN HA H 4.513 0.02 1 392 35 35 ASN HB2 H 3.011 0.02 1 393 35 35 ASN HB3 H 2.65 0.02 1 394 35 35 ASN HD21 H 7.468 0.02 1 395 35 35 ASN HD22 H 6.724 0.02 1 396 35 35 ASN C C 174.194 0.1 1 397 35 35 ASN CA C 53.949 0.1 1 398 35 35 ASN CB C 38.919 0.1 1 399 35 35 ASN N N 115.923 0.2 1 400 35 35 ASN ND2 N 112.114 0.2 1 401 36 36 THR H H 7.959 0.02 1 402 36 36 THR HA H 4.728 0.02 1 403 36 36 THR HB H 3.998 0.02 1 404 36 36 THR HG2 H 0.872 0.02 1 405 36 36 THR C C 172.126 0.1 1 406 36 36 THR CA C 62.137 0.1 1 407 36 36 THR CB C 71.474 0.1 1 408 36 36 THR CG2 C 20.86 0.1 1 409 36 36 THR N N 114.843 0.2 1 410 37 37 LEU H H 9.122 0.02 1 411 37 37 LEU HA H 4.673 0.02 1 412 37 37 LEU HB2 H 1.752 0.02 1 413 37 37 LEU HG H 1.059 0.02 1 414 37 37 LEU HD1 H 0.791 0.02 2 415 37 37 LEU HD2 H 0.635 0.02 2 416 37 37 LEU C C 172.14 0.1 1 417 37 37 LEU CA C 53.68 0.1 1 418 37 37 LEU CB C 42.749 0.1 1 419 37 37 LEU CG C 27.116 0.1 1 420 37 37 LEU CD1 C 26.12 0.1 1 421 37 37 LEU CD2 C 25.008 0.1 1 422 37 37 LEU N N 130.659 0.2 1 423 38 38 ALA H H 8.696 0.02 1 424 38 38 ALA HA H 4.671 0.02 1 425 38 38 ALA HB H 0.958 0.02 9 426 38 38 ALA C C 174.872 0.1 1 427 38 38 ALA CA C 49.838 0.1 1 428 38 38 ALA CB C 20.276 0.1 1 429 38 38 ALA N N 130.079 0.2 1 430 39 39 LEU H H 8.244 0.02 1 431 39 39 LEU HA H 4.611 0.02 1 432 39 39 LEU HB2 H 1.19 0.02 1 433 39 39 LEU HB3 H 0.743 0.02 1 434 39 39 LEU HG H 0.949 0.02 1 435 39 39 LEU HD1 H 0.226 0.02 2 436 39 39 LEU HD2 H -0.364 0.02 2 437 39 39 LEU C C 174.905 0.1 1 438 39 39 LEU CA C 52.51 0.1 1 439 39 39 LEU CB C 43.789 0.1 1 440 39 39 LEU CG C 26.114 0.1 1 441 39 39 LEU CD1 C 25.433 0.1 1 442 39 39 LEU CD2 C 22.363 0.1 1 443 39 39 LEU N N 122.483 0.2 1 444 40 40 TYR H H 9.111 0.02 1 445 40 40 TYR HA H 5.059 0.02 1 446 40 40 TYR HB2 H 2.702 0.02 1 447 40 40 TYR HB3 H 2.677 0.02 1 448 40 40 TYR HD1 H 6.69 0.02 3 449 40 40 TYR HD2 H 6.69 0.02 3 450 40 40 TYR HE1 H 6.463 0.02 3 451 40 40 TYR HE2 H 6.463 0.02 3 452 40 40 TYR C C 176.284 0.1 1 453 40 40 TYR CA C 56.202 0.1 1 454 40 40 TYR CB C 39.115 0.1 1 455 40 40 TYR CD1 C 132.903 0.1 3 456 40 40 TYR CD2 C 132.903 0.1 3 457 40 40 TYR CE1 C 117.876 0.1 3 458 40 40 TYR CE2 C 117.876 0.1 3 459 40 40 TYR N N 120.516 0.2 1 460 41 41 ALA H H 9.025 0.02 1 461 41 41 ALA HA H 4.933 0.02 1 462 41 41 ALA HB H 1.382 0.02 1 463 41 41 ALA CA C 48.047 0.1 1 464 41 41 ALA CB C 21.292 0.1 1 465 41 41 ALA N N 125.511 0.2 1 466 42 42 PRO HA H 4.419 0.02 1 467 42 42 PRO HB2 H 2.217 0.02 1 468 42 42 PRO HB3 H 1.877 0.02 1 469 42 42 PRO HG2 H 2.009 0.02 2 470 42 42 PRO HG3 H 2.009 0.02 2 471 42 42 PRO HD2 H 3.742 0.02 2 472 42 42 PRO HD3 H 3.742 0.02 2 473 42 42 PRO C C 176.096 0.1 1 474 42 42 PRO CA C 64.207 0.1 1 475 42 42 PRO CB C 32.086 0.1 1 476 42 42 PRO CG C 27.513 0.1 1 477 42 42 PRO CD C 50.003 0.1 1 478 43 43 ASN H H 7.065 0.02 1 479 43 43 ASN HA H 4.565 0.02 1 480 43 43 ASN HB2 H 3.097 0.02 1 481 43 43 ASN HB3 H 2.977 0.02 1 482 43 43 ASN HD21 H 7.022 0.02 1 483 43 43 ASN HD22 H 7.69 0.02 1 484 43 43 ASN C C 174.628 0.1 1 485 43 43 ASN CA C 52.475 0.1 1 486 43 43 ASN CB C 40.49 0.1 1 487 43 43 ASN N N 107.523 0.2 1 488 43 43 ASN ND2 N 114.829 0.2 1 489 44 44 ARG H H 8.955 0.02 1 490 44 44 ARG HA H 4.703 0.02 1 491 44 44 ARG HB2 H 1.78 0.02 2 492 44 44 ARG HB3 H 1.78 0.02 2 493 44 44 ARG HG2 H 1.57 0.02 2 494 44 44 ARG HG3 H 1.57 0.02 2 495 44 44 ARG HD2 H 3.104 0.02 2 496 44 44 ARG HD3 H 3.104 0.02 2 497 44 44 ARG C C 175.791 0.1 1 498 44 44 ARG CA C 58.115 0.1 1 499 44 44 ARG CB C 29.041 0.1 1 500 44 44 ARG CG C 26.685 0.1 1 501 44 44 ARG CD C 42.554 0.1 1 502 44 44 ARG N N 119.351 0.2 1 503 45 45 PHE H H 8.005 0.02 1 504 45 45 PHE HA H 4.455 0.02 1 505 45 45 PHE HB2 H 3.234 0.02 2 506 45 45 PHE HB3 H 3.234 0.02 2 507 45 45 PHE HD1 H 7.232 0.02 3 508 45 45 PHE HD2 H 7.232 0.02 3 509 45 45 PHE HE1 H 7.319 0.02 3 510 45 45 PHE HE2 H 7.319 0.02 3 511 45 45 PHE C C 178.961 0.1 1 512 45 45 PHE CA C 60.955 0.1 1 513 45 45 PHE CB C 38.517 0.1 1 514 45 45 PHE CD1 C 130.137 0.1 3 515 45 45 PHE CD2 C 130.137 0.1 3 516 45 45 PHE CE1 C 131.773 0.1 3 517 45 45 PHE CE2 C 131.773 0.1 3 518 45 45 PHE N N 121.024 0.2 1 519 46 46 VAL H H 8.358 0.02 1 520 46 46 VAL HA H 4.071 0.02 1 521 46 46 VAL HB H 1.91 0.02 1 522 46 46 VAL HG1 H 1.382 0.02 2 523 46 46 VAL HG2 H 1.365 0.02 2 524 46 46 VAL C C 176.798 0.1 1 525 46 46 VAL CA C 66.149 0.1 1 526 46 46 VAL CB C 32.687 0.1 1 527 46 46 VAL CG1 C 22.813 0.1 1 528 46 46 VAL CG2 C 22.699 0.1 1 529 46 46 VAL N N 118.824 0.2 1 530 47 47 LEU H H 7.233 0.02 1 531 47 47 LEU HA H 3.592 0.02 1 532 47 47 LEU HB2 H 1.733 0.02 1 533 47 47 LEU HB3 H 1.344 0.02 1 534 47 47 LEU HG H 1.565 0.02 1 535 47 47 LEU HD1 H 0.701 0.02 2 536 47 47 LEU HD2 H 0.54 0.02 2 537 47 47 LEU C C 177.565 0.1 1 538 47 47 LEU CA C 59.382 0.1 1 539 47 47 LEU CB C 42.629 0.1 1 540 47 47 LEU CG C 25.517 0.1 1 541 47 47 LEU CD1 C 25.017 0.1 1 542 47 47 LEU CD2 C 25.958 0.1 1 543 47 47 LEU N N 118.727 0.2 1 544 48 48 ASP H H 8.541 0.02 1 545 48 48 ASP HA H 4.021 0.02 1 546 48 48 ASP HB2 H 2.648 0.02 1 547 48 48 ASP HB3 H 2.454 0.02 1 548 48 48 ASP C C 178.024 0.1 1 549 48 48 ASP CA C 57.333 0.1 1 550 48 48 ASP CB C 40.045 0.1 1 551 48 48 ASP N N 117.361 0.2 1 552 49 49 TRP H H 7.647 0.02 1 553 49 49 TRP HA H 3.631 0.02 1 554 49 49 TRP HB2 H 2.485 0.02 1 555 49 49 TRP HD1 H 7.097 0.02 1 556 49 49 TRP HE1 H 9.123 0.02 1 557 49 49 TRP HE3 H 6.684 0.02 1 558 49 49 TRP HZ2 H 7.252 0.02 1 559 49 49 TRP HZ3 H 7.408 0.02 1 560 49 49 TRP HH2 H 7.078 0.02 1 561 49 49 TRP C C 177.887 0.1 1 562 49 49 TRP CA C 60.682 0.1 1 563 49 49 TRP CB C 28.791 0.1 1 564 49 49 TRP CD1 C 120.756 0.1 1 565 49 49 TRP CE3 C 120.921 0.1 1 566 49 49 TRP CZ2 C 113.825 0.1 1 567 49 49 TRP CZ3 C 120.122 0.1 1 568 49 49 TRP CH2 C 123.396 0.1 1 569 49 49 TRP N N 120.619 0.2 1 570 49 49 TRP NE1 N 127.319 0.2 1 571 50 50 VAL H H 8.445 0.02 1 572 50 50 VAL HA H 3.602 0.02 1 573 50 50 VAL HB H 2.234 0.02 1 574 50 50 VAL HG1 H 1.005 0.02 2 575 50 50 VAL HG2 H 1.001 0.02 2 576 50 50 VAL C C 178.365 0.1 1 577 50 50 VAL CA C 66.966 0.1 1 578 50 50 VAL CB C 32.058 0.1 1 579 50 50 VAL CG1 C 21.268 0.1 1 580 50 50 VAL CG2 C 20.652 0.1 1 581 50 50 VAL N N 117.036 0.2 1 582 51 51 ARG H H 8.295 0.02 1 583 51 51 ARG HA H 3.472 0.02 1 584 51 51 ARG HB2 H 1.502 0.02 1 585 51 51 ARG HB3 H 1.132 0.02 1 586 51 51 ARG HG2 H 1.278 0.02 1 587 51 51 ARG HD2 H 2.901 0.02 1 588 51 51 ARG HD3 H 2.722 0.02 1 589 51 51 ARG HE H 6.873 0.02 1 590 51 51 ARG C C 177.101 0.1 1 591 51 51 ARG CA C 59.578 0.1 1 592 51 51 ARG CB C 29.646 0.1 1 593 51 51 ARG CG C 27.212 0.1 1 594 51 51 ARG CD C 43.777 0.1 1 595 51 51 ARG N N 118.752 0.2 1 596 51 51 ARG NE N 119.953 0.2 1 597 52 52 ASP H H 7.593 0.02 1 598 52 52 ASP HA H 4.178 0.02 1 599 52 52 ASP HB2 H 2.379 0.02 1 600 52 52 ASP HB3 H 2.141 0.02 1 601 52 52 ASP C C 177.673 0.1 1 602 52 52 ASP CA C 56.476 0.1 1 603 52 52 ASP CB C 41.301 0.1 1 604 52 52 ASP N N 116.444 0.2 1 605 53 53 LYS H H 7.961 0.02 1 606 53 53 LYS HA H 3.783 0.02 1 607 53 53 LYS HB2 H 0.511 0.02 1 608 53 53 LYS HB3 H 0.43 0.02 1 609 53 53 LYS HG2 H 0.238 0.02 1 610 53 53 LYS HG3 H 0.04 0.02 1 611 53 53 LYS HD2 H 1.901 0.02 1 612 53 53 LYS HD3 H 1.772 0.02 1 613 53 53 LYS HZ H 2.251 0.02 1 614 53 53 LYS C C 178.851 0.1 1 615 53 53 LYS CA C 57.286 0.1 1 616 53 53 LYS CB C 32.42 0.1 1 617 53 53 LYS CG C 24.413 0.1 1 618 53 53 LYS CD C 27.518 0.1 1 619 53 53 LYS CE C 41.758 0.1 1 620 53 53 LYS N N 114.884 0.2 1 621 54 54 TYR H H 8.12 0.02 1 622 54 54 TYR HA H 5.415 0.02 1 623 54 54 TYR HB2 H 3.425 0.02 1 624 54 54 TYR HB3 H 2.702 0.02 1 625 54 54 TYR HD1 H 7.044 0.02 3 626 54 54 TYR HD2 H 7.044 0.02 3 627 54 54 TYR HE1 H 6.747 0.02 3 628 54 54 TYR HE2 H 6.747 0.02 3 629 54 54 TYR C C 176.172 0.1 1 630 54 54 TYR CA C 56.734 0.1 1 631 54 54 TYR CB C 40.167 0.1 1 632 54 54 TYR CD1 C 132.917 0.1 3 633 54 54 TYR CD2 C 132.917 0.1 3 634 54 54 TYR CE1 C 118.063 0.1 3 635 54 54 TYR CE2 C 118.063 0.1 3 636 54 54 TYR N N 114.209 0.2 1 637 55 55 LEU H H 7.261 0.02 1 638 55 55 LEU HA H 3.87 0.02 1 639 55 55 LEU HB2 H 1.891 0.02 1 640 55 55 LEU HB3 H 1.792 0.02 1 641 55 55 LEU HG H 1.626 0.02 1 642 55 55 LEU HD1 H 0.965 0.02 2 643 55 55 LEU HD2 H 0.902 0.02 2 644 55 55 LEU C C 178.268 0.1 1 645 55 55 LEU CA C 59.495 0.1 1 646 55 55 LEU CB C 42.661 0.1 1 647 55 55 LEU CG C 25.936 0.1 1 648 55 55 LEU CD1 C 25.012 0.1 1 649 55 55 LEU CD2 C 25.87 0.1 1 650 55 55 LEU N N 123.796 0.2 1 651 56 56 ASN H H 8.675 0.02 1 652 56 56 ASN HA H 4.438 0.02 1 653 56 56 ASN HB2 H 2.732 0.02 2 654 56 56 ASN HB3 H 2.732 0.02 2 655 56 56 ASN HD21 H 7.579 0.02 1 656 56 56 ASN HD22 H 6.875 0.02 1 657 56 56 ASN C C 178.456 0.1 1 658 56 56 ASN CA C 56.377 0.1 1 659 56 56 ASN CB C 37.401 0.1 1 660 56 56 ASN N N 115.376 0.2 1 661 56 56 ASN ND2 N 113.117 0.2 1 662 57 57 ASN H H 7.986 0.02 1 663 57 57 ASN HA H 4.428 0.02 1 664 57 57 ASN HB2 H 2.852 0.02 2 665 57 57 ASN HB3 H 2.852 0.02 2 666 57 57 ASN HD21 H 7.054 0.02 1 667 57 57 ASN HD22 H 7.785 0.02 1 668 57 57 ASN C C 177.879 0.1 1 669 57 57 ASN CA C 56.579 0.1 1 670 57 57 ASN CB C 38.03 0.1 1 671 57 57 ASN N N 119.174 0.2 1 672 57 57 ASN ND2 N 110.95 0.2 1 673 58 58 ILE H H 8.362 0.02 1 674 58 58 ILE HA H 3.567 0.02 1 675 58 58 ILE HB H 1.884 0.02 1 676 58 58 ILE HG12 H 2.058 0.02 1 677 58 58 ILE HG13 H 0.984 0.02 1 678 58 58 ILE HG2 H 1.028 0.02 1 679 58 58 ILE HD1 H 0.88 0.02 1 680 58 58 ILE C C 177.283 0.1 1 681 58 58 ILE CA C 66.743 0.1 1 682 58 58 ILE CB C 38.398 0.1 1 683 58 58 ILE CG1 C 30.08 0.1 1 684 58 58 ILE CG2 C 17.648 0.1 1 685 58 58 ILE CD1 C 12.55 0.1 1 686 58 58 ILE N N 119.278 0.2 1 687 59 59 ASN H H 8.833 0.02 1 688 59 59 ASN HA H 4.449 0.02 1 689 59 59 ASN HB2 H 2.758 0.02 2 690 59 59 ASN HB3 H 2.758 0.02 2 691 59 59 ASN HD21 H 7.427 0.02 1 692 59 59 ASN HD22 H 6.627 0.02 1 693 59 59 ASN C C 178.629 0.1 1 694 59 59 ASN CA C 56.685 0.1 1 695 59 59 ASN CB C 38.39 0.1 1 696 59 59 ASN N N 118.196 0.2 1 697 59 59 ASN ND2 N 110.244 0.2 1 698 60 60 GLY H H 8.151 0.02 1 699 60 60 GLY HA2 H 3.898 0.02 1 700 60 60 GLY HA3 H 3.763 0.02 1 701 60 60 GLY C C 176.893 0.1 1 702 60 60 GLY CA C 46.892 0.1 1 703 60 60 GLY N N 107.391 0.2 1 704 61 61 LEU H H 7.812 0.02 1 705 61 61 LEU HA H 4.101 0.02 1 706 61 61 LEU HB2 H 2.095 0.02 1 707 61 61 LEU HB3 H 1.9 0.02 1 708 61 61 LEU HG H 1.36 0.02 1 709 61 61 LEU HD1 H 0.871 0.02 2 710 61 61 LEU HD2 H 0.713 0.02 2 711 61 61 LEU C C 178.441 0.1 1 712 61 61 LEU CA C 57.48 0.1 1 713 61 61 LEU CB C 41.58 0.1 1 714 61 61 LEU CG C 25.556 0.1 1 715 61 61 LEU CD1 C 23.534 0.1 1 716 61 61 LEU CD2 C 22.528 0.1 1 717 61 61 LEU N N 123.898 0.2 1 718 62 62 LEU H H 8.3 0.02 1 719 62 62 LEU HA H 4.003 0.02 1 720 62 62 LEU HB2 H 2.187 0.02 1 721 62 62 LEU HB3 H 1.324 0.02 1 722 62 62 LEU HG H 0.979 0.02 1 723 62 62 LEU HD1 H 0.893 0.02 2 724 62 62 LEU HD2 H 0.493 0.02 2 725 62 62 LEU C C 179.834 0.1 1 726 62 62 LEU CA C 58.808 0.1 1 727 62 62 LEU CB C 41.498 0.1 1 728 62 62 LEU CG C 26.185 0.1 1 729 62 62 LEU CD1 C 26.267 0.1 1 730 62 62 LEU CD2 C 24.286 0.1 1 731 62 62 LEU N N 118.767 0.2 1 732 63 63 THR H H 8.21 0.02 1 733 63 63 THR HA H 3.981 0.02 1 734 63 63 THR HB H 4.106 0.02 1 735 63 63 THR HG2 H 1.138 0.02 1 736 63 63 THR C C 177.393 0.1 1 737 63 63 THR CA C 66.419 0.1 1 738 63 63 THR CB C 68.582 0.1 1 739 63 63 THR CG2 C 21.543 0.1 1 740 63 63 THR N N 115.311 0.2 1 741 64 64 SER H H 7.936 0.02 1 742 64 64 SER HA H 4.048 0.02 1 743 64 64 SER HB2 H 3.717 0.02 2 744 64 64 SER HB3 H 3.717 0.02 2 745 64 64 SER C C 176.194 0.1 1 746 64 64 SER CA C 62.234 0.1 1 747 64 64 SER CB C 62.269 0.1 1 748 64 64 SER N N 120.372 0.2 1 749 65 65 PHE H H 8.116 0.02 1 750 65 65 PHE HA H 4.781 0.02 1 751 65 65 PHE HB2 H 3.293 0.02 1 752 65 65 PHE HB3 H 2.99 0.02 1 753 65 65 PHE HD1 H 7.166 0.02 3 754 65 65 PHE HD2 H 7.166 0.02 3 755 65 65 PHE HE1 H 6.945 0.02 3 756 65 65 PHE HE2 H 6.945 0.02 3 757 65 65 PHE C C 178.767 0.1 1 758 65 65 PHE CA C 58.688 0.1 1 759 65 65 PHE CB C 40.222 0.1 1 760 65 65 PHE CD1 C 131.143 0.1 3 761 65 65 PHE CD2 C 131.143 0.1 3 762 65 65 PHE CE1 C 128.852 0.1 3 763 65 65 PHE CE2 C 128.852 0.1 3 764 65 65 PHE N N 117.127 0.2 1 765 66 66 CYS H H 8.299 0.02 1 766 66 66 CYS HA H 4.537 0.02 1 767 66 66 CYS HB2 H 2.928 0.02 1 768 66 66 CYS HB3 H 2.578 0.02 1 769 66 66 CYS C C 175.691 0.1 1 770 66 66 CYS CA C 58.729 0.1 1 771 66 66 CYS CB C 30.207 0.1 1 772 66 66 CYS N N 113.988 0.2 1 773 67 67 GLY H H 8.433 0.02 1 774 67 67 GLY HA2 H 3.943 0.02 1 775 67 67 GLY HA3 H 3.807 0.02 1 776 67 67 GLY C C 175.169 0.1 1 777 67 67 GLY CA C 46.302 0.1 1 778 67 67 GLY N N 111.952 0.2 1 779 68 68 ALA H H 8.777 0.02 1 780 68 68 ALA HA H 4.115 0.02 1 781 68 68 ALA HB H 1.374 0.02 1 782 68 68 ALA C C 177.666 0.1 1 783 68 68 ALA CA C 53.727 0.1 1 784 68 68 ALA CB C 18.651 0.1 1 785 68 68 ALA N N 127.728 0.2 1 786 69 69 ASP H H 7.708 0.02 1 787 69 69 ASP HA H 4.754 0.02 1 788 69 69 ASP HB2 H 2.885 0.02 1 789 69 69 ASP HB3 H 2.509 0.02 1 790 69 69 ASP C C 174.944 0.1 1 791 69 69 ASP CA C 53.464 0.1 1 792 69 69 ASP CB C 40.594 0.1 1 793 69 69 ASP N N 116.524 0.2 1 794 70 70 ALA H H 7.146 0.02 1 795 70 70 ALA HA H 4.075 0.02 1 796 70 70 ALA HB H 1.209 0.02 1 797 70 70 ALA C C 174.484 0.1 1 798 70 70 ALA CA C 50.803 0.1 1 799 70 70 ALA CB C 17.618 0.1 1 800 70 70 ALA N N 123.483 0.2 1 801 71 71 PRO HA H 4.384 0.02 1 802 71 71 PRO HB2 H 1.828 0.02 1 803 71 71 PRO HB3 H 0.845 0.02 1 804 71 71 PRO HG2 H 1.304 0.02 2 805 71 71 PRO HG3 H 1.304 0.02 2 806 71 71 PRO HD2 H 3.853 0.02 2 807 71 71 PRO HD3 H 3.853 0.02 2 808 71 71 PRO C C 175.584 0.1 1 809 71 71 PRO CA C 62.052 0.1 1 810 71 71 PRO CB C 32.486 0.1 1 811 71 71 PRO CG C 26.708 0.1 1 812 71 71 PRO CD C 50.987 0.1 1 813 72 72 GLN H H 7.837 0.02 1 814 72 72 GLN HA H 4.179 0.02 1 815 72 72 GLN HB2 H 1.966 0.02 2 816 72 72 GLN HB3 H 1.966 0.02 2 817 72 72 GLN HG2 H 2.353 0.02 2 818 72 72 GLN HG3 H 2.353 0.02 2 819 72 72 GLN C C 174.823 0.1 1 820 72 72 GLN CA C 55.283 0.1 1 821 72 72 GLN CB C 29.996 0.1 1 822 72 72 GLN CG C 32.027 0.1 1 823 72 72 GLN N N 117.564 0.2 1 824 73 73 LEU H H 8.397 0.02 1 825 73 73 LEU HA H 4.989 0.02 1 826 73 73 LEU HB2 H 1.373 0.02 1 827 73 73 LEU HB3 H 1.307 0.02 1 828 73 73 LEU HG H 1.259 0.02 1 829 73 73 LEU HD1 H 0.692 0.02 2 830 73 73 LEU HD2 H 0.742 0.02 2 831 73 73 LEU C C 177.04 0.1 1 832 73 73 LEU CA C 54.249 0.1 1 833 73 73 LEU CB C 44.442 0.1 1 834 73 73 LEU CG C 27.375 0.1 1 835 73 73 LEU CD1 C 25.1 0.1 1 836 73 73 LEU CD2 C 23.653 0.1 1 837 73 73 LEU N N 124.491 0.2 1 838 74 74 ARG H H 8.413 0.02 1 839 74 74 ARG HA H 4.505 0.02 1 840 74 74 ARG HB2 H 1.403 0.02 2 841 74 74 ARG HB3 H 1.403 0.02 2 842 74 74 ARG HG2 H 1.243 0.02 2 843 74 74 ARG HG3 H 1.243 0.02 2 844 74 74 ARG HD2 H 3.031 0.02 2 845 74 74 ARG HD3 H 3.031 0.02 2 846 74 74 ARG HE H 7.345 0.02 1 847 74 74 ARG C C 172.732 0.1 1 848 74 74 ARG CA C 54.707 0.1 1 849 74 74 ARG CB C 33.97 0.1 1 850 74 74 ARG CG C 27.453 0.1 1 851 74 74 ARG CD C 43.453 0.1 1 852 74 74 ARG N N 125.061 0.2 1 853 74 74 ARG NE N 120.501 0.2 1 854 75 75 PHE H H 8.573 0.02 1 855 75 75 PHE HA H 5.257 0.02 1 856 75 75 PHE HB2 H 2.831 0.02 1 857 75 75 PHE HB3 H 2.669 0.02 1 858 75 75 PHE HD1 H 7.086 0.02 3 859 75 75 PHE HD2 H 7.086 0.02 3 860 75 75 PHE HE1 H 6.917 0.02 3 861 75 75 PHE HE2 H 6.917 0.02 3 862 75 75 PHE C C 174.996 0.1 1 863 75 75 PHE CA C 56.283 0.1 1 864 75 75 PHE CB C 41.598 0.1 1 865 75 75 PHE CD1 C 131.102 0.1 3 866 75 75 PHE CD2 C 131.102 0.1 3 867 75 75 PHE CE1 C 128.074 0.1 3 868 75 75 PHE CE2 C 128.074 0.1 3 869 75 75 PHE N N 122.676 0.2 1 870 76 76 GLU H H 8.623 0.02 1 871 76 76 GLU HA H 4.503 0.02 1 872 76 76 GLU HB2 H 1.859 0.02 2 873 76 76 GLU HB3 H 1.859 0.02 2 874 76 76 GLU HG2 H 1.103 0.02 1 875 76 76 GLU HG3 H 1.715 0.02 1 876 76 76 GLU C C 174.586 0.1 1 877 76 76 GLU CA C 54.407 0.1 1 878 76 76 GLU CB C 34.873 0.1 1 879 76 76 GLU CG C 34.284 0.1 1 880 76 76 GLU N N 123.221 0.2 1 881 77 77 VAL H H 8.721 0.02 1 882 77 77 VAL HA H 4.522 0.02 1 883 77 77 VAL HB H 1.894 0.02 1 884 77 77 VAL HG1 H 0.739 0.02 2 885 77 77 VAL HG2 H 0.773 0.02 2 886 77 77 VAL C C 176.488 0.1 1 887 77 77 VAL CA C 61.868 0.1 1 888 77 77 VAL CB C 32.551 0.1 1 889 77 77 VAL CG1 C 22.61 0.1 1 890 77 77 VAL CG2 C 21.086 0.1 1 891 77 77 VAL N N 121.588 0.2 1 892 78 78 GLY H H 8.833 0.02 1 893 78 78 GLY HA2 H 4.221 0.02 1 894 78 78 GLY HA3 H 3.91 0.02 1 895 78 78 GLY C C 172.177 0.1 1 896 78 78 GLY CA C 45.101 0.1 1 897 78 78 GLY N N 115.343 0.2 1 898 79 79 THR HA H 4.194 0.02 1 899 79 79 THR HB H 4.017 0.02 1 900 79 79 THR HG2 H 1.087 0.02 1 901 79 79 THR C C 173.678 0.1 1 902 79 79 THR CA C 60.488 0.1 1 903 79 79 THR CB C 70.255 0.1 1 904 79 79 THR CG2 C 21.39 0.1 1 905 80 80 LYS H H 8.156 0.02 1 906 80 80 LYS HA H 3.857 0.02 1 907 80 80 LYS HB2 H 1.385 0.02 1 908 80 80 LYS HB3 H 1.47 0.02 1 909 80 80 LYS HG2 H 1.1 0.02 2 910 80 80 LYS HG3 H 1.1 0.02 2 911 80 80 LYS HD2 H 1.488 0.02 2 912 80 80 LYS HD3 H 1.488 0.02 2 913 80 80 LYS HZ H 2.812 0.02 1 914 80 80 LYS C C 174.237 0.1 1 915 80 80 LYS CA C 54.011 0.1 1 916 80 80 LYS CB C 32.539 0.1 1 917 80 80 LYS CG C 23.781 0.1 1 918 80 80 LYS CD C 28.904 0.1 1 919 80 80 LYS CE C 42.334 0.1 1 920 80 80 LYS N N 124.275 0.2 1 921 81 81 PRO HA H 4.238 0.02 1 922 81 81 PRO HB2 H 2.147 0.02 1 923 81 81 PRO HB3 H 1.755 0.02 1 924 81 81 PRO HG2 H 1.824 0.02 2 925 81 81 PRO HG3 H 1.824 0.02 2 926 81 81 PRO C C 176.616 0.1 1 927 81 81 PRO CA C 62.935 0.1 1 928 81 81 PRO CB C 32.032 0.1 1 929 81 81 PRO CG C 27.323 0.1 1 930 81 81 PRO CD C 50.901 0.1 1 931 82 82 VAL H H 8.182 0.02 1 932 82 82 VAL HA H 4.043 0.02 1 933 82 82 VAL HB H 1.962 0.02 1 934 82 82 VAL HG1 H 0.834 0.02 2 935 82 82 VAL HG2 H 0.834 0.02 2 936 82 82 VAL C C 176.39 0.1 1 937 82 82 VAL CA C 62.236 0.1 1 938 82 82 VAL CB C 32.854 0.1 1 939 82 82 VAL CG1 C 20.779 0.1 4 940 82 82 VAL CG2 C 20.779 0.1 4 941 82 82 VAL N N 120.916 0.2 1 942 83 83 THR H H 8.138 0.02 1 943 83 83 THR HA H 4.263 0.02 1 944 83 83 THR HB H 4.06 0.02 1 945 83 83 THR HG2 H 1.091 0.02 1 946 83 83 THR C C 174.143 0.1 1 947 83 83 THR CA C 61.738 0.1 1 948 83 83 THR CB C 69.863 0.1 1 949 83 83 THR CG2 C 21.515 0.1 1 950 83 83 THR N N 118.611 0.2 1 951 84 84 GLN H H 8.398 0.02 1 952 84 84 GLN HA H 4.344 0.02 1 953 84 84 GLN HB2 H 1.89 0.02 1 954 84 84 GLN HB3 H 2.046 0.02 1 955 84 84 GLN HG2 H 2.225 0.02 2 956 84 84 GLN HG3 H 2.225 0.02 2 957 84 84 GLN C C 175.63 0.1 1 958 84 84 GLN CA C 55.589 0.1 1 959 84 84 GLN CB C 29.91 0.1 1 960 84 84 GLN CG C 33.687 0.1 1 961 84 84 GLN N N 123.404 0.2 1 962 85 85 THR H H 8.239 0.02 1 963 85 85 THR HA H 4.496 0.02 1 964 85 85 THR HB H 4.074 0.02 1 965 85 85 THR CA C 59.976 0.1 1 966 85 85 THR CB C 69.843 0.1 1 967 85 85 THR N N 118.584 0.2 1 968 86 86 PRO HA H 4.333 0.02 1 969 86 86 PRO HB2 H 1.843 0.02 1 970 86 86 PRO HB3 H 2.276 0.02 1 971 86 86 PRO C C 176.875 0.1 1 972 86 86 PRO CA C 63.343 0.1 1 973 86 86 PRO CB C 32.145 0.1 1 974 86 86 PRO CD C 51.068 0.1 1 975 87 87 GLN H H 8.39 0.02 1 976 87 87 GLN HA H 4.163 0.02 1 977 87 87 GLN HB2 H 1.91 0.02 1 978 87 87 GLN HB3 H 2.068 0.02 1 979 87 87 GLN HG2 H 2.325 0.02 2 980 87 87 GLN HG3 H 2.325 0.02 2 981 87 87 GLN C C 175.654 0.1 1 982 87 87 GLN CA C 55.868 0.1 1 983 87 87 GLN CB C 29.87 0.1 1 984 87 87 GLN N N 120.818 0.2 1 985 88 88 ALA H H 8.216 0.02 1 986 88 88 ALA HA H 4.203 0.02 1 987 88 88 ALA HB H 1.304 0.02 1 988 88 88 ALA C C 177.239 0.1 1 989 88 88 ALA CA C 52.421 0.1 1 990 88 88 ALA CB C 19.452 0.1 1 991 88 88 ALA N N 125.423 0.2 1 992 89 89 ALA H H 8.184 0.02 1 993 89 89 ALA HA H 4.251 0.02 1 994 89 89 ALA HB H 1.33 0.02 1 995 89 89 ALA C C 177.669 0.1 1 996 89 89 ALA CA C 52.451 0.1 1 997 89 89 ALA CB C 19.41 0.1 1 998 89 89 ALA N N 123.418 0.2 1 999 90 90 VAL H H 8.063 0.02 1 1000 90 90 VAL HA H 4.079 0.02 1 1001 90 90 VAL HB H 2.042 0.02 1 1002 90 90 VAL HG1 H 0.876 0.02 2 1003 90 90 VAL HG2 H 0.876 0.02 2 1004 90 90 VAL C C 176.402 0.1 1 1005 90 90 VAL CA C 62.326 0.1 1 1006 90 90 VAL CB C 32.958 0.1 1 1007 90 90 VAL N N 119.47 0.2 1 1008 91 91 THR H H 8.136 0.02 1 1009 91 91 THR HA H 4.323 0.02 1 1010 91 91 THR HB H 4.163 0.02 1 1011 91 91 THR HG2 H 1.136 0.02 1 1012 91 91 THR C C 174.322 0.1 1 1013 91 91 THR CA C 61.582 0.1 1 1014 91 91 THR CB C 69.885 0.1 1 1015 91 91 THR N N 117.561 0.2 1 1016 92 92 SER H H 8.204 0.02 1 1017 92 92 SER HA H 4.363 0.02 1 1018 92 92 SER HB2 H 3.786 0.02 2 1019 92 92 SER HB3 H 3.786 0.02 2 1020 92 92 SER C C 176.584 0.1 1 1021 92 92 SER CA C 58.095 0.1 1 1022 92 92 SER CB C 64.055 0.1 1 1023 92 92 SER N N 117.723 0.2 1 1024 93 93 ASN H H 8.409 0.02 1 1025 93 93 ASN HA H 4.153 0.02 1 1026 93 93 ASN HB2 H 2.714 0.02 2 1027 93 93 ASN HB3 H 2.714 0.02 2 1028 93 93 ASN C C 175.001 0.1 1 1029 93 93 ASN CA C 53.309 0.1 1 1030 93 93 ASN CB C 38.928 0.1 1 1031 93 93 ASN N N 121.065 0.2 1 1032 94 94 VAL H H 7.95 0.02 1 1033 94 94 VAL HA H 4.027 0.02 1 1034 94 94 VAL HB H 1.995 0.02 1 1035 94 94 VAL HG1 H 0.821 0.02 2 1036 94 94 VAL HG2 H 0.821 0.02 2 1037 94 94 VAL C C 175.533 0.1 1 1038 94 94 VAL CA C 62.134 0.1 1 1039 94 94 VAL CB C 32.917 0.1 1 1040 94 94 VAL N N 120.106 0.2 1 1041 95 95 ALA H H 8.219 0.02 1 1042 95 95 ALA HA H 4.223 0.02 1 1043 95 95 ALA HB H 1.287 0.02 1 1044 95 95 ALA C C 176.791 0.1 1 1045 95 95 ALA CA C 52.177 0.1 1 1046 95 95 ALA CB C 19.472 0.1 1 1047 95 95 ALA N N 127.783 0.2 1 1048 96 96 ALA H H 8.123 0.02 1 1049 96 96 ALA HA H 4.465 0.02 1 1050 96 96 ALA HB H 1.282 0.02 1 1051 96 96 ALA C C 175.504 0.1 1 1052 96 96 ALA CA C 50.567 0.1 1 1053 96 96 ALA CB C 18.491 0.1 1 1054 96 96 ALA N N 124.85 0.2 1 1055 97 97 PRO HA H 4.305 0.02 1 1056 97 97 PRO HB2 H 2.22 0.02 1 1057 97 97 PRO HB3 H 1.871 0.02 1 1058 97 97 PRO HG2 H 1.923 0.02 2 1059 97 97 PRO HG3 H 1.923 0.02 2 1060 97 97 PRO HD2 H 3.579 0.02 2 1061 97 97 PRO HD3 H 3.579 0.02 2 1062 97 97 PRO C C 176.692 0.1 1 1063 97 97 PRO CA C 63.049 0.1 1 1064 97 97 PRO CB C 32.098 0.1 1 1065 97 97 PRO CG C 27.286 0.1 1 1066 97 97 PRO CD C 50.373 0.1 1 1067 98 98 ALA H H 8.281 0.02 1 1068 98 98 ALA HA H 4.192 0.02 1 1069 98 98 ALA HB H 1.288 0.02 1 1070 98 98 ALA C C 177.739 0.1 1 1071 98 98 ALA CA C 52.575 0.1 1 1072 98 98 ALA CB C 19.452 0.1 1 1073 98 98 ALA N N 123.887 0.2 1 1074 99 99 GLN H H 8.249 0.02 1 1075 99 99 GLN HA H 4.258 0.02 1 1076 99 99 GLN HB2 H 1.899 0.02 2 1077 99 99 GLN HB3 H 1.994 0.02 2 1078 99 99 GLN HG2 H 2.282 0.02 2 1079 99 99 GLN HG3 H 2.282 0.02 2 1080 99 99 GLN C C 175.924 0.1 1 1081 99 99 GLN CA C 55.77 0.1 1 1082 99 99 GLN CB C 29.776 0.1 1 1083 99 99 GLN CG C 33.78 0.1 1 1084 99 99 GLN N N 119.57 0.2 1 1085 100 100 VAL H H 8.065 0.02 1 1086 100 100 VAL HA H 4.025 0.02 1 1087 100 100 VAL HB H 1.985 0.02 1 1088 100 100 VAL HG1 H 0.87 0.02 2 1089 100 100 VAL HG2 H 0.87 0.02 2 1090 100 100 VAL C C 175.78 0.1 1 1091 100 100 VAL CA C 62.211 0.1 1 1092 100 100 VAL CB C 32.986 0.1 1 1093 100 100 VAL CG1 C 20.707 0.1 4 1094 100 100 VAL CG2 C 20.707 0.1 4 1095 100 100 VAL N N 121.497 0.2 1 1096 101 101 ALA H H 8.303 0.02 1 1097 101 101 ALA HA H 4.235 0.02 1 1098 101 101 ALA HB H 1.304 0.02 1 1099 101 101 ALA C C 177.502 0.1 1 1100 101 101 ALA CA C 52.567 0.1 1 1101 101 101 ALA CB C 19.38 0.1 1 1102 101 101 ALA N N 127.543 0.2 1 1103 102 102 GLN H H 8.306 0.02 1 1104 102 102 GLN HA H 4.308 0.02 1 1105 102 102 GLN HB2 H 2.056 0.02 2 1106 102 102 GLN HB3 H 2.056 0.02 2 1107 102 102 GLN HG2 H 2.313 0.02 2 1108 102 102 GLN HG3 H 2.313 0.02 2 1109 102 102 GLN C C 176.126 0.1 1 1110 102 102 GLN CA C 55.783 0.1 1 1111 102 102 GLN CB C 29.807 0.1 1 1112 102 102 GLN CG C 33.788 0.1 1 1113 102 102 GLN N N 119.938 0.2 1 1114 103 103 THR H H 8.113 0.02 1 1115 103 103 THR HA H 4.244 0.02 1 1116 103 103 THR HB H 4.091 0.02 1 1117 103 103 THR HG2 H 1.126 0.02 1 1118 103 103 THR C C 174.197 0.1 1 1119 103 103 THR CA C 61.856 0.1 1 1120 103 103 THR CB C 69.93 0.1 1 1121 103 103 THR CG2 C 21.578 0.1 1 1122 103 103 THR N N 115.56 0.2 1 1123 104 104 GLN H H 8.326 0.02 1 1124 104 104 GLN HA H 4.573 0.02 1 1125 104 104 GLN HB2 H 1.859 0.02 1 1126 104 104 GLN HB3 H 2.041 0.02 1 1127 104 104 GLN HG2 H 2.309 0.02 2 1128 104 104 GLN HG3 H 2.309 0.02 2 1129 104 104 GLN CA C 53.721 0.1 1 1130 104 104 GLN CB C 29.315 0.1 1 1131 104 104 GLN N N 123.637 0.2 1 1132 105 105 PRO HA H 4.291 0.02 1 1133 105 105 PRO HB2 H 1.931 0.02 2 1134 105 105 PRO HB3 H 1.931 0.02 2 1135 105 105 PRO HG2 H 2.226 0.02 2 1136 105 105 PRO HG3 H 2.226 0.02 2 1137 105 105 PRO C C 176.634 0.1 1 1138 105 105 PRO CA C 63.095 0.1 1 1139 105 105 PRO CB C 32.246 0.1 1 1140 105 105 PRO CG C 27.245 0.1 1 1141 105 105 PRO CD C 50.634 0.1 1 1142 106 106 GLN H H 8.427 0.02 1 1143 106 106 GLN HA H 4.206 0.02 1 1144 106 106 GLN HB2 H 2.063 0.02 1 1145 106 106 GLN HB3 H 1.638 0.02 1 1146 106 106 GLN HG2 H 2.326 0.02 2 1147 106 106 GLN HG3 H 2.326 0.02 2 1148 106 106 GLN C C 175.046 0.1 1 1149 106 106 GLN CA C 55.943 0.1 1 1150 106 106 GLN CB C 29.825 0.1 1 1151 106 106 GLN CG C 33.781 0.1 1 1152 106 106 GLN N N 121.319 0.2 1 1153 107 107 ARG H H 7.946 0.02 1 1154 107 107 ARG HA H 4.102 0.02 1 1155 107 107 ARG HB2 H 1.778 0.02 2 1156 107 107 ARG HB3 H 1.778 0.02 2 1157 107 107 ARG HG2 H 1.507 0.02 2 1158 107 107 ARG HG3 H 1.507 0.02 2 1159 107 107 ARG HD2 H 3.109 0.02 2 1160 107 107 ARG HD3 H 3.109 0.02 2 1161 107 107 ARG C C 180.794 0.1 1 1162 107 107 ARG CA C 57.457 0.1 1 1163 107 107 ARG CB C 31.806 0.1 1 1164 107 107 ARG N N 127.889 0.2 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 11 12 '32,33' '939,940' '1093,1094' stop_ save_