data_6096 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the pH-induced monomer of dynein light chain LC8 from Drosophila ; _BMRB_accession_number 6096 _BMRB_flat_file_name bmr6096.str _Entry_type original _Submission_date 2004-02-09 _Accession_date 2004-02-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Makokha M. . . 2 Huang Y. J. . 3 Montelione G. T. . 4 Edison A. S. . 5 Barbar E. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 528 "13C chemical shifts" 316 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-05-15 original author . stop_ _Original_release_date 2004-05-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of the pH-induced monomer of dynein light-chain LC8 from Drosophila ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14767079 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Makokha M. . . 2 Huang Y. J. . 3 Montelione G. T. . 4 Edison A. S. . 5 Barbar E. . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 13 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 727 _Page_last 734 _Year 2004 _Details . loop_ _Keyword 'Domain swapped' 'Dimer interface' stop_ save_ ################################## # Molecular system description # ################################## save_system_LC8 _Saveframe_category molecular_system _Mol_system_name 'Dynein light chain 1, cytoplasmic' _Abbreviation_common LC8 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'LC8 monomer' $LC8 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_LC8 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'dynein light chain' _Abbreviation_common LC8 _Molecular_mass 10743 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MSDRKAVIKNADMSEEMQQD AVDCATQALEKYNIEKDIAA YIKKEFDKKYNPTWHCIVGR NFGSYVTHETRHFIYFYLGQ VAILLFKSG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ASP 4 ARG 5 LYS 6 ALA 7 VAL 8 ILE 9 LYS 10 ASN 11 ALA 12 ASP 13 MET 14 SER 15 GLU 16 GLU 17 MET 18 GLN 19 GLN 20 ASP 21 ALA 22 VAL 23 ASP 24 CYS 25 ALA 26 THR 27 GLN 28 ALA 29 LEU 30 GLU 31 LYS 32 TYR 33 ASN 34 ILE 35 GLU 36 LYS 37 ASP 38 ILE 39 ALA 40 ALA 41 TYR 42 ILE 43 LYS 44 LYS 45 GLU 46 PHE 47 ASP 48 LYS 49 LYS 50 TYR 51 ASN 52 PRO 53 THR 54 TRP 55 HIS 56 CYS 57 ILE 58 VAL 59 GLY 60 ARG 61 ASN 62 PHE 63 GLY 64 SER 65 TYR 66 VAL 67 THR 68 HIS 69 GLU 70 THR 71 ARG 72 HIS 73 PHE 74 ILE 75 TYR 76 PHE 77 TYR 78 LEU 79 GLY 80 GLN 81 VAL 82 ALA 83 ILE 84 LEU 85 LEU 86 PHE 87 LYS 88 SER 89 GLY 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 BMRB 15076 LC8 100.00 89 100.00 100.00 1.30e-59 BMRB 15077 LC8 100.00 89 100.00 100.00 1.30e-59 BMRB 15078 LC8 100.00 89 100.00 100.00 1.30e-59 BMRB 15953 H55K_mutant_of_LC8 100.00 89 98.88 98.88 2.24e-58 BMRB 16847 LC8 100.00 89 100.00 100.00 1.30e-59 BMRB 17692 DLC8 100.00 89 100.00 100.00 1.30e-59 PDB 1RHW "The Solution Structure Of The Ph-Induced Monomer Of Dynein Light Chain Lc8 From Drosophila" 100.00 89 100.00 100.00 1.30e-59 PDB 2P2T "Crystal Structure Of Dynein Light Chain Lc8 Bound To Residues 123-138 Of Intermediate Chain Ic74" 100.00 89 100.00 100.00 1.30e-59 PDB 2PG1 "Structural Analysis Of A Cytoplasmic Dynein Light Chain- Intermediate Chain Complex" 100.00 91 100.00 100.00 1.46e-59 PDB 3BRI "Crystal Structure Of Apo-Lc8" 100.00 89 100.00 100.00 1.30e-59 PDB 3BRL "Crystal Structure Of Lc8 S88e SWA" 100.00 89 98.88 98.88 7.52e-59 PDB 3DVH "Lc8 Point Mutant K36p" 100.00 91 98.88 98.88 8.61e-59 PDB 3DVP "Pak1 Peptide Bound Lc8" 100.00 91 98.88 98.88 8.61e-59 PDB 3DVT "Biochemical And Structural Characterization Of The Pak1- Lc8 Interaction" 100.00 91 100.00 100.00 1.46e-59 PDB 3E2B "Crystal Structure Of Dynein Light Chain Lc8 In Complex With A Peptide Derived From Swallow" 100.00 89 100.00 100.00 1.30e-59 PDB 3FM7 "Quaternary Structure Of Drosophila Melanogaster IcTCTEX-1LC8; Allosteric Interactions Of Dynein Light Chains With Dynein Interm" 100.00 89 100.00 100.00 1.30e-59 PDB 3GLW "Quaternary Structure Of Drosophila Melanogaster IcTCTEX-1LC8; Allosteric Interactions Of Dynein Light Chains With Dynein Interm" 100.00 89 100.00 100.00 1.30e-59 PDB 4QH7 "Lc8 - Ana2 (159-168) Complex" 100.00 94 100.00 100.00 1.63e-59 PDB 4QH8 "Lc8 - Ana2 (237-246) Complex" 100.00 94 100.00 100.00 1.63e-59 EMBL CDQ62741 "unnamed protein product [Oncorhynchus mykiss]" 100.00 132 97.75 100.00 1.17e-57 EMBL CDQ75050 "unnamed protein product [Oncorhynchus mykiss]" 100.00 89 97.75 100.00 1.98e-58 GB AAB04148 "cytoplasmic dynein light chain 1 [Drosophila melanogaster]" 100.00 89 100.00 100.00 1.30e-59 GB AAD00072 "8kd dynein light chain [Drosophila melanogaster]" 100.00 89 100.00 100.00 1.30e-59 GB AAD00073 "8kd dynein light chain [Drosophila melanogaster]" 100.00 89 98.88 100.00 4.46e-59 GB AAD00074 "8kd dynein light chain [Drosophila melanogaster]" 100.00 89 100.00 100.00 1.30e-59 GB AAF45975 "cut up, isoform A [Drosophila melanogaster]" 100.00 89 100.00 100.00 1.30e-59 REF NP_001135068 "Dynein light chain 1, cytoplasmic [Salmo salar]" 100.00 89 97.75 100.00 1.98e-58 REF NP_001177683 "dynein light chain A [Nasonia vitripennis]" 100.00 89 100.00 100.00 1.30e-59 REF NP_001188181 "dynein light chain 1 cytoplasmic [Ictalurus punctatus]" 100.00 89 97.75 100.00 1.98e-58 REF NP_001245530 "cut up, isoform E [Drosophila melanogaster]" 100.00 89 100.00 100.00 1.30e-59 REF NP_001245836 "cytoplasmic dynein light chain 2, isoform C [Drosophila melanogaster]" 100.00 89 98.88 100.00 4.46e-59 SP O96860 "RecName: Full=Dynein light chain 2, cytoplasmic; AltName: Full=8 kDa dynein light chain [Drosophila melanogaster]" 100.00 89 98.88 100.00 4.46e-59 SP Q24117 "RecName: Full=Dynein light chain 1, cytoplasmic; AltName: Full=8 kDa dynein light chain; AltName: Full=Cut up protein [Drosophi" 100.00 89 100.00 100.00 1.30e-59 TPG DAA34424 "TPA_exp: dynein light chain [Amblyomma variegatum]" 95.51 85 97.65 98.82 1.84e-54 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $LC8 'Fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $LC8 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $LC8 . mM 0.8 1.4 '[U-15N; U-13C]' NaCl 50 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 97 loop_ _Task processing stop_ _Details Accelerys save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Task processing stop_ _Details Delaglio save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 1.9 loop_ _Task 'data analysis' stop_ _Details Zimmerman save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 1.1.2 loop_ _Task refinement stop_ _Details 'Huang, Montelione' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task refinement stop_ _Details Guntert save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-NOESY' _Sample_label . save_ save_13C-NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-NOESY _Sample_label . save_ save_H/D_EXCHANGE_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'H/D EXCHANGE' _Sample_label . save_ save_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_2D_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label . save_ save_CT-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name CT-HSQC _Sample_label . save_ save_backbone_TR_experiments_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'backbone TR experiments' _Sample_label . save_ save_3D_TOCSYS_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TOCSYS' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'H/D EXCHANGE' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name CT-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'backbone TR experiments' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TOCSYS' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.0 0.2 n/a temperature 303 1 K 'ionic strength' 50 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'LC8 monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET HA H 4.197 0.03 1 2 . 1 MET HB2 H 2.208 0.03 1 3 . 1 MET HB3 H 2.208 0.03 1 4 . 1 MET HG2 H 2.637 0.03 1 5 . 1 MET HG3 H 2.637 0.03 1 6 . 1 MET CA C 55.36 0.3 1 7 . 1 MET CB C 32.86 0.3 1 8 . 1 MET CG C 31.51 0.3 1 9 . 2 SER H H 8.748 0.03 1 10 . 2 SER HA H 4.548 0.03 1 11 . 2 SER HB2 H 3.887 0.03 1 12 . 2 SER HB3 H 3.887 0.03 1 13 . 2 SER CA C 58.64 0.3 1 14 . 2 SER CB C 64.29 0.3 1 15 . 2 SER N N 120.2 0.3 1 16 . 3 ASP H H 8.59 0.03 1 17 . 3 ASP HA H 4.73 0.03 1 18 . 3 ASP HB2 H 2.875 0.03 1 19 . 3 ASP HB3 H 2.875 0.03 1 20 . 3 ASP CA C 53.48 0.3 1 21 . 3 ASP CB C 39.5 0.3 1 22 . 3 ASP N N 123.34 0.3 1 23 . 4 ARG H H 8.339 0.03 1 24 . 4 ARG HA H 4.367 0.03 1 25 . 4 ARG HB2 H 1.839 0.03 2 26 . 4 ARG HB3 H 1.729 0.03 2 27 . 4 ARG HG2 H 1.654 0.03 1 28 . 4 ARG HG3 H 1.654 0.03 1 29 . 4 ARG HD2 H 3.181 0.03 1 30 . 4 ARG HD3 H 3.181 0.03 1 31 . 4 ARG CA C 56.29 0.3 1 32 . 4 ARG CB C 31.45 0.3 1 33 . 4 ARG CG C 27.47 0.3 1 34 . 4 ARG CD C 43.68 0.3 1 35 . 4 ARG N N 123 0.3 1 36 . 5 LYS H H 8.1168 0.03 1 37 . 5 LYS HA H 4.343 0.03 1 38 . 5 LYS HB2 H 1.8 0.03 1 39 . 5 LYS HB3 H 1.8 0.03 1 40 . 5 LYS HG2 H 1.42 0.03 1 41 . 5 LYS HG3 H 1.42 0.03 1 42 . 5 LYS HD2 H 1.7 0.03 1 43 . 5 LYS HD3 H 1.7 0.03 1 44 . 5 LYS HE2 H 3 0.03 1 45 . 5 LYS HE3 H 3 0.03 1 46 . 5 LYS CA C 56.56 0.3 1 47 . 5 LYS CB C 33.64 0.3 1 48 . 5 LYS CG C 25.42 0.3 1 49 . 5 LYS CD C 29.89 0.3 1 50 . 5 LYS CE C 42.57 0.3 1 51 . 5 LYS N N 123.3 0.3 1 52 . 6 ALA H H 8.535 0.03 1 53 . 6 ALA HA H 5.2 0.03 1 54 . 6 ALA HB H 1.37 0.03 1 55 . 6 ALA CA C 51.9 0.3 1 56 . 6 ALA CB C 21.5 0.3 1 57 . 6 ALA N N 128.8 0.3 1 58 . 7 VAL H H 8.91 0.03 1 59 . 7 VAL HA H 4.25 0.03 1 60 . 7 VAL HB H 2.061 0.03 1 61 . 7 VAL HG1 H 0.873 0.03 2 62 . 7 VAL HG2 H 0.945 0.03 2 63 . 7 VAL CA C 62.39 0.3 1 64 . 7 VAL CB C 34.73 0.3 1 65 . 7 VAL CG1 C 20.9 0.3 1 66 . 7 VAL CG2 C 20.9 0.3 1 67 . 7 VAL N N 124.5 0.3 1 68 . 8 ILE H H 9.1 0.03 1 69 . 8 ILE HA H 4.136 0.03 1 70 . 8 ILE HB H 1.925 0.03 1 71 . 8 ILE HG12 H 1.492 0.03 2 72 . 8 ILE HG13 H 0.916 0.03 2 73 . 8 ILE HG2 H 0.805 0.03 1 74 . 8 ILE HD1 H 0.737 0.03 1 75 . 8 ILE CA C 62.39 0.3 1 76 . 8 ILE CB C 37.54 0.3 1 77 . 8 ILE CG1 C 28.2 0.3 2 78 . 8 ILE CG2 C 17.96 0.3 2 79 . 8 ILE CD1 C 12.7 0.3 1 80 . 8 ILE N N 130.7 0.3 1 81 . 9 LYS H H 8.736 0.03 1 82 . 9 LYS HA H 4.4 0.03 1 83 . 9 LYS HB2 H 1.84 0.03 2 84 . 9 LYS HB3 H 1.62 0.03 2 85 . 9 LYS HG2 H 1.31 0.03 1 86 . 9 LYS HG3 H 1.31 0.03 1 87 . 9 LYS HD2 H 1.587 0.03 1 88 . 9 LYS HD3 H 1.587 0.03 1 89 . 9 LYS HE2 H 2.774 0.03 2 90 . 9 LYS HE3 H 2.907 0.03 2 91 . 9 LYS CA C 56.76 0.3 1 92 . 9 LYS CB C 32.88 0.3 1 93 . 9 LYS CG C 24.3 0.3 1 94 . 9 LYS CD C 28.22 0.3 1 95 . 9 LYS CE C 42.75 0.3 1 96 . 9 LYS N N 130.3 0.3 1 97 . 10 ASN H H 8.033 0.03 1 98 . 10 ASN HA H 5 0.03 1 99 . 10 ASN HB2 H 2.96 0.03 1 100 . 10 ASN HB3 H 2.96 0.03 1 101 . 10 ASN CA C 53.57 0.3 1 102 . 10 ASN CB C 41.8 0.3 1 103 . 10 ASN N N 115.1 0.3 1 104 . 11 ALA H H 8.566 0.03 1 105 . 11 ALA HA H 4.03 0.03 1 106 . 11 ALA HB H 1.283 0.03 1 107 . 11 ALA CA C 52.65 0.3 1 108 . 11 ALA CB C 22.54 0.3 1 109 . 11 ALA N N 124.99 0.3 1 110 . 12 ASP H H 7.776 0.03 1 111 . 12 ASP HA H 3.875 0.03 1 112 . 12 ASP HB2 H 2.261 0.03 1 113 . 12 ASP HB3 H 2.261 0.03 1 114 . 12 ASP CA C 53 0.3 1 115 . 12 ASP CB C 39.48 0.3 1 116 . 12 ASP N N 120.3 0.3 1 117 . 13 MET H H 7.913 0.03 1 118 . 13 MET HA H 4.71 0.03 1 119 . 13 MET HB2 H 2.06 0.03 2 120 . 13 MET HB3 H 2.18 0.03 2 121 . 13 MET HG2 H 2.699 0.03 2 122 . 13 MET HG3 H 2.51 0.03 2 123 . 13 MET CA C 56.7 0.3 1 124 . 13 MET CB C 36.8 0.3 1 125 . 13 MET CG C 32.88 0.3 1 126 . 13 MET N N 121.5 0.3 1 127 . 14 SER H H 8.946 0.03 1 128 . 14 SER HA H 4.43 0.03 1 129 . 14 SER HB2 H 4.14 0.03 1 130 . 14 SER HB3 H 4.14 0.03 1 131 . 14 SER CA C 58.64 0.3 1 132 . 14 SER CB C 64.73 0.3 1 133 . 14 SER N N 123.25 0.3 1 134 . 15 GLU H H 9.128 0.03 1 135 . 15 GLU HA H 3.85 0.03 1 136 . 15 GLU HB2 H 2.15 0.03 2 137 . 15 GLU HB3 H 2.073 0.03 2 138 . 15 GLU HG2 H 2.53 0.03 1 139 . 15 GLU HG3 H 2.53 0.03 1 140 . 15 GLU CA C 60.1 0.3 1 141 . 15 GLU CB C 27.7 0.3 1 142 . 15 GLU CG C 32.86 0.3 1 143 . 15 GLU N N 124.6 0.3 1 144 . 16 GLU H H 8.64 0.03 1 145 . 16 GLU HA H 4 0.03 1 146 . 16 GLU HB2 H 1.98 0.03 1 147 . 16 GLU HB3 H 1.98 0.03 1 148 . 16 GLU HG2 H 2.525 0.03 1 149 . 16 GLU HG3 H 2.525 0.03 1 150 . 16 GLU CA C 60.1 0.3 1 151 . 16 GLU CB C 28.03 0.3 1 152 . 16 GLU CG C 32.86 0.3 1 153 . 16 GLU N N 119.8 0.3 1 154 . 17 MET H H 7.485 0.03 1 155 . 17 MET HA H 3.805 0.03 1 156 . 17 MET CA C 60.11 0.3 1 157 . 17 MET CB C 33 0.3 1 158 . 17 MET CG C 30 0.3 1 159 . 17 MET N N 121.9 0.3 1 160 . 18 GLN H H 8.372 0.03 1 161 . 18 GLN HA H 3.695 0.03 1 162 . 18 GLN HB2 H 1.95 0.03 2 163 . 18 GLN HB3 H 2.02 0.03 2 164 . 18 GLN HG2 H 2.4 0.03 2 165 . 18 GLN HG3 H 1.785 0.03 2 166 . 18 GLN CA C 60.11 0.3 1 167 . 18 GLN CB C 28.64 0.3 1 168 . 18 GLN CG C 34.94 0.3 1 169 . 18 GLN N N 120.4 0.3 1 170 . 19 GLN H H 7.949 0.03 1 171 . 19 GLN HA H 3.83 0.03 1 172 . 19 GLN HB2 H 2.1 0.03 1 173 . 19 GLN HB3 H 2.1 0.03 1 174 . 19 GLN HG2 H 2.42 0.03 2 175 . 19 GLN HG3 H 2.38 0.03 2 176 . 19 GLN CA C 58.64 0.3 1 177 . 19 GLN CB C 28.59 0.3 1 178 . 19 GLN CG C 34 0.3 1 179 . 19 GLN N N 118.5 0.3 1 180 . 20 ASP H H 7.945 0.03 1 181 . 20 ASP HA H 4.589 0.03 1 182 . 20 ASP HB2 H 2.94 0.03 2 183 . 20 ASP HB3 H 2.84 0.03 2 184 . 20 ASP CA C 57.23 0.3 1 185 . 20 ASP CB C 39.9 0.3 1 186 . 20 ASP N N 120.7 0.3 1 187 . 21 ALA H H 8.66 0.03 1 188 . 21 ALA HA H 3.88 0.03 1 189 . 21 ALA HB H 1.196 0.03 1 190 . 21 ALA CA C 56.57 0.3 1 191 . 21 ALA CB C 18.32 0.3 1 192 . 21 ALA N N 125.2 0.3 1 193 . 22 VAL H H 7.69 0.03 1 194 . 22 VAL HA H 3.41 0.03 1 195 . 22 VAL HB H 1.97 0.03 1 196 . 22 VAL HG1 H 0.44 0.03 2 197 . 22 VAL HG2 H 0.8299 0.03 2 198 . 22 VAL CA C 67.08 0.3 1 199 . 22 VAL CB C 31.77 0.3 1 200 . 22 VAL CG1 C 21.88 0.3 1 201 . 22 VAL CG2 C 21.88 0.3 1 202 . 22 VAL N N 119.7 0.3 1 203 . 23 ASP H H 8.74 0.03 1 204 . 23 ASP HA H 4.46 0.03 1 205 . 23 ASP HB2 H 3.14 0.03 2 206 . 23 ASP HB3 H 3.015 0.03 2 207 . 23 ASP CA C 57.23 0.3 1 208 . 23 ASP CB C 38.29 0.3 1 209 . 23 ASP N N 123.88 0.3 1 210 . 24 CYS H H 9.062 0.03 1 211 . 24 CYS HA H 4.43 0.03 1 212 . 24 CYS HB2 H 3.352 0.03 2 213 . 24 CYS HB3 H 2.88 0.03 2 214 . 24 CYS CA C 63.79 0.3 1 215 . 24 CYS CB C 27.23 0.3 1 216 . 24 CYS N N 121.9 0.3 1 217 . 25 ALA H H 8.593 0.03 1 218 . 25 ALA HA H 4.097 0.03 1 219 . 25 ALA HB H 1.686 0.03 1 220 . 25 ALA CA C 55.36 0.3 1 221 . 25 ALA CB C 20.2 0.3 1 222 . 25 ALA N N 123.4 0.3 1 223 . 26 THR H H 8.3937 0.03 1 224 . 26 THR HA H 4.5212 0.03 1 225 . 26 THR HB H 4.5212 0.03 1 226 . 26 THR HG2 H 1.265 0.03 1 227 . 26 THR CA C 68.88 0.3 1 228 . 26 THR CB C 69.81 0.3 1 229 . 26 THR CG2 C 21.53 0.3 1 230 . 26 THR N N 116.44 0.3 1 231 . 27 GLN H H 7.73 0.03 1 232 . 27 GLN HA H 3.97 0.03 1 233 . 27 GLN HB2 H 2.44 0.03 2 234 . 27 GLN HB3 H 2.08 0.03 2 235 . 27 GLN HG2 H 2.54 0.03 1 236 . 27 GLN HG3 H 2.54 0.03 1 237 . 27 GLN CA C 58.8 0.3 1 238 . 27 GLN CB C 28.64 0.3 1 239 . 27 GLN CG C 34.27 0.3 1 240 . 27 GLN N N 121.35 0.3 1 241 . 28 ALA H H 8.444 0.03 1 242 . 28 ALA HA H 3.465 0.03 1 243 . 28 ALA HB H 1.76 0.03 1 244 . 28 ALA CA C 55.36 0.3 1 245 . 28 ALA CB C 20.67 0.3 1 246 . 28 ALA N N 123.5 0.3 1 247 . 29 LEU H H 8.1967 0.03 1 248 . 29 LEU HA H 4.32 0.03 1 249 . 29 LEU HB2 H 1.68 0.03 2 250 . 29 LEU HB3 H 1.834 0.03 2 251 . 29 LEU HG H 1.9 0.03 1 252 . 29 LEU HD1 H 0.94 0.03 1 253 . 29 LEU HD2 H 0.94 0.03 1 254 . 29 LEU CA C 57.69 0.3 1 255 . 29 LEU CB C 42.23 0.3 1 256 . 29 LEU CG C 28.79 0.3 1 257 . 29 LEU CD1 C 25.98 0.3 1 258 . 29 LEU CD2 C 25.98 0.3 1 259 . 29 LEU N N 117.76 0.3 1 260 . 30 GLU H H 7.35 0.03 1 261 . 30 GLU HA H 4.16 0.03 1 262 . 30 GLU HB2 H 2.097 0.03 2 263 . 30 GLU HB3 H 2.188 0.03 2 264 . 30 GLU HG2 H 2.675 0.03 2 265 . 30 GLU HG3 H 2.46 0.03 2 266 . 30 GLU CA C 57.7 0.3 1 267 . 30 GLU CB C 28.64 0.3 1 268 . 30 GLU CG C 33.72 0.3 1 269 . 30 GLU N N 117.3 0.3 1 270 . 31 LYS H H 7.27 0.03 1 271 . 31 LYS HA H 3.95 0.03 1 272 . 31 LYS HB2 H 1.087 0.03 2 273 . 31 LYS HB3 H 0.849 0.03 2 274 . 31 LYS HG2 H 1.0849 0.03 2 275 . 31 LYS HG3 H 0.84 0.03 2 276 . 31 LYS HD2 H 1.218 0.03 1 277 . 31 LYS HD3 H 1.218 0.03 1 278 . 31 LYS HE2 H 2.831 0.03 1 279 . 31 LYS HE3 H 2.831 0.03 1 280 . 31 LYS CA C 57.7 0.3 1 281 . 31 LYS CB C 35.2 0.3 1 282 . 31 LYS CG C 25 0.3 1 283 . 31 LYS CD C 29.84 0.3 1 284 . 31 LYS CE C 42.02 0.3 1 285 . 31 LYS N N 120.11 0.3 1 286 . 32 TYR H H 8.172 0.03 1 287 . 32 TYR HA H 4.95 0.03 1 288 . 32 TYR HB2 H 3.16 0.03 2 289 . 32 TYR HB3 H 2.69 0.03 2 290 . 32 TYR HD1 H 7.128 0.03 1 291 . 32 TYR HD2 H 7.128 0.03 1 292 . 32 TYR HE1 H 6.6715 0.03 1 293 . 32 TYR HE2 H 6.6715 0.03 1 294 . 32 TYR CA C 56.75 0.3 1 295 . 32 TYR CB C 42.77 0.3 1 296 . 32 TYR CD1 C 133.4 0.3 1 297 . 32 TYR CD2 C 133.4 0.3 1 298 . 32 TYR CE1 C 117.77 0.3 1 299 . 32 TYR CE2 C 117.77 0.3 1 300 . 32 TYR N N 118 0.3 1 301 . 33 ASN H H 8.486 0.03 1 302 . 33 ASN HA H 4.9 0.03 1 303 . 33 ASN HB2 H 2.92 0.03 2 304 . 33 ASN HB3 H 2.81 0.03 2 305 . 33 ASN CA C 53.1 0.3 1 306 . 33 ASN CB C 39.97 0.3 1 307 . 33 ASN N N 115.959 0.3 1 308 . 34 ILE H H 7.483 0.03 1 309 . 34 ILE HA H 4.42 0.03 1 310 . 34 ILE HB H 2.02 0.03 1 311 . 34 ILE HG12 H 1.67 0.03 2 312 . 34 ILE HG13 H 1.34 0.03 2 313 . 34 ILE HG2 H 1.072 0.03 1 314 . 34 ILE HD1 H 0.961 0.03 1 315 . 34 ILE CA C 60 0.3 1 316 . 34 ILE CB C 39.42 0.3 1 317 . 34 ILE CG1 C 27.85 0.3 2 318 . 34 ILE CG2 C 18.71 0.3 2 319 . 34 ILE CD1 C 13.78 0.3 1 320 . 34 ILE N N 121.7 0.3 1 321 . 35 GLU H H 9.27 0.03 1 322 . 35 GLU HA H 3.8 0.03 1 323 . 35 GLU HB2 H 2.25 0.03 2 324 . 35 GLU HB3 H 2.09 0.03 2 325 . 35 GLU HG2 H 2.743 0.03 2 326 . 35 GLU HG3 H 2.34 0.03 2 327 . 35 GLU CA C 61.79 0.3 1 328 . 35 GLU CB C 27.72 0.3 1 329 . 35 GLU CG C 35.2 0.3 1 330 . 35 GLU N N 130.88 0.3 1 331 . 36 LYS H H 8.69 0.03 1 332 . 36 LYS HA H 4.155 0.03 1 333 . 36 LYS HB2 H 1.78 0.03 2 334 . 36 LYS HB3 H 1.926 0.03 2 335 . 36 LYS HG2 H 1.444 0.03 1 336 . 36 LYS HG3 H 1.444 0.03 1 337 . 36 LYS HD2 H 1.8 0.03 2 338 . 36 LYS HD3 H 1.7 0.03 2 339 . 36 LYS HE2 H 3.019 0.03 1 340 . 36 LYS HE3 H 3.019 0.03 1 341 . 36 LYS CA C 60.04 0.3 1 342 . 36 LYS CB C 32.39 0.3 1 343 . 36 LYS CG C 25.41 0.3 1 344 . 36 LYS CD C 29.84 0.3 1 345 . 36 LYS CE C 42.57 0.3 1 346 . 36 LYS N N 118.63 0.3 1 347 . 37 ASP H H 7.113 0.03 1 348 . 37 ASP HA H 4.335 0.03 1 349 . 37 ASP HB2 H 2.65 0.03 2 350 . 37 ASP HB3 H 1.959 0.03 2 351 . 37 ASP CA C 56 0.3 1 352 . 37 ASP CB C 38.29 0.3 1 353 . 37 ASP N N 120.38 0.3 1 354 . 38 ILE H H 7.65 0.03 1 355 . 38 ILE HA H 3.507 0.03 1 356 . 38 ILE HB H 1.96 0.03 1 357 . 38 ILE HG12 H 1.649 0.03 2 358 . 38 ILE HG13 H 0.924 0.03 2 359 . 38 ILE HG2 H 0.84 0.03 1 360 . 38 ILE HD1 H 0.77 0.03 1 361 . 38 ILE CA C 65.92 0.3 1 362 . 38 ILE CB C 38.98 0.3 1 363 . 38 ILE CG1 C 30.45 0.3 2 364 . 38 ILE CG2 C 18.67 0.3 2 365 . 38 ILE CD1 C 14.42 0.3 1 366 . 38 ILE N N 124.32 0.3 1 367 . 39 ALA H H 8.08 0.03 1 368 . 39 ALA HA H 3.973 0.03 1 369 . 39 ALA HB H 1.437 0.03 1 370 . 39 ALA CA C 55.36 0.3 1 371 . 39 ALA CB C 18.79 0.3 1 372 . 39 ALA N N 119.74 0.3 1 373 . 40 ALA H H 7.6 0.03 1 374 . 40 ALA HA H 4.06 0.03 1 375 . 40 ALA HB H 1.529 0.03 1 376 . 40 ALA CA C 55.64 0.3 1 377 . 40 ALA CB C 18.79 0.3 1 378 . 40 ALA N N 119.2 0.3 1 379 . 41 TYR H H 7.728 0.03 2 380 . 41 TYR HA H 4.1 0.03 1 381 . 41 TYR HB2 H 3.209 0.03 1 382 . 41 TYR HB3 H 3.209 0.03 1 383 . 41 TYR HD1 H 7.18 0.03 1 384 . 41 TYR HD2 H 7.18 0.03 1 385 . 41 TYR HE1 H 6.988 0.03 1 386 . 41 TYR HE2 H 6.988 0.03 1 387 . 41 TYR CA C 62.35 0.3 1 388 . 41 TYR CB C 39.22 0.3 1 389 . 41 TYR CD1 C 133.4 0.3 1 390 . 41 TYR CD2 C 133.4 0.3 1 391 . 41 TYR CE1 C 118.3 0.3 1 392 . 41 TYR CE2 C 118.3 0.3 1 393 . 41 TYR N N 121.4 0.3 1 394 . 42 ILE H H 7.77 0.03 1 395 . 42 ILE HA H 3.666 0.03 1 396 . 42 ILE HB H 2.012 0.03 1 397 . 42 ILE HG12 H 2.24 0.03 2 398 . 42 ILE HG13 H 0.86 0.03 2 399 . 42 ILE HG2 H 0.785 0.03 1 400 . 42 ILE HD1 H 0.86 0.03 1 401 . 42 ILE CA C 65.9 0.3 1 402 . 42 ILE CB C 38.39 0.3 1 403 . 42 ILE CG1 C 29.52 0.3 2 404 . 42 ILE CG2 C 19.08 0.3 2 405 . 42 ILE CD1 C 15.54 0.3 1 406 . 42 ILE N N 119.9 0.3 1 407 . 43 LYS H H 8.15 0.03 1 408 . 43 LYS HA H 3.571 0.03 1 409 . 43 LYS HB2 H 1.77 0.03 1 410 . 43 LYS HB3 H 1.77 0.03 1 411 . 43 LYS HG2 H 1.397 0.03 2 412 . 43 LYS HG3 H 1.27 0.03 2 413 . 43 LYS HD2 H 1.7 0.03 1 414 . 43 LYS HD3 H 1.7 0.03 1 415 . 43 LYS HE2 H 3.03 0.03 1 416 . 43 LYS HE3 H 3.03 0.03 1 417 . 43 LYS CA C 60.98 0.3 1 418 . 43 LYS CB C 33.32 0.3 1 419 . 43 LYS CG C 25.49 0.3 1 420 . 43 LYS CD C 30.39 0.3 1 421 . 43 LYS CE C 42.57 0.3 1 422 . 43 LYS N N 119.27 0.3 1 423 . 44 LYS H H 8.145 0.03 1 424 . 44 LYS HA H 4.058 0.03 1 425 . 44 LYS HB2 H 1.912 0.03 2 426 . 44 LYS HB3 H 1.86 0.03 2 427 . 44 LYS HG2 H 1.42 0.03 2 428 . 44 LYS HG3 H 1.56 0.03 2 429 . 44 LYS HD2 H 1.506 0.03 2 430 . 44 LYS HD3 H 1.71 0.03 2 431 . 44 LYS HE2 H 2.96 0.03 1 432 . 44 LYS HE3 H 2.96 0.03 1 433 . 44 LYS CA C 60.08 0.3 1 434 . 44 LYS CB C 32.33 0.3 1 435 . 44 LYS CG C 25.4 0.3 1 436 . 44 LYS CD C 30.39 0.3 1 437 . 44 LYS CE C 42.56 0.3 1 438 . 44 LYS N N 119.27 0.3 1 439 . 45 GLU H H 7.696 0.03 1 440 . 45 GLU HA H 3.823 0.03 1 441 . 45 GLU HB2 H 2.099 0.03 2 442 . 45 GLU HB3 H 1.987 0.03 2 443 . 45 GLU CA C 58.81 0.3 1 444 . 45 GLU CB C 28.64 0.3 1 445 . 45 GLU CG C 33.16 0.3 1 446 . 45 GLU N N 119.7 0.3 1 447 . 46 PHE H H 8.392 0.03 1 448 . 46 PHE HA H 5.792 0.03 1 449 . 46 PHE HB2 H 1.06 0.03 2 450 . 46 PHE HB3 H 2.618 0.03 2 451 . 46 PHE HD1 H 5.782 0.03 1 452 . 46 PHE HD2 H 5.782 0.03 1 453 . 46 PHE HE1 H 6.56 0.03 1 454 . 46 PHE HE2 H 6.56 0.03 1 455 . 46 PHE HZ H 7.13 0.03 1 456 . 46 PHE CA C 63.33 0.3 1 457 . 46 PHE CB C 36.61 0.3 1 458 . 46 PHE CD1 C 130.24 0.3 1 459 . 46 PHE CD2 C 130.24 0.3 1 460 . 46 PHE CE1 C 129.33 0.3 1 461 . 46 PHE CE2 C 129.33 0.3 1 462 . 46 PHE CZ C 130.61 0.3 1 463 . 46 PHE N N 124.32 0.3 1 464 . 47 ASP H H 8.864 0.03 1 465 . 47 ASP HA H 4.32 0.03 1 466 . 47 ASP HB2 H 2.758 0.03 2 467 . 47 ASP HB3 H 3 0.03 2 468 . 47 ASP CA C 57.23 0.3 1 469 . 47 ASP CB C 38.85 0.3 1 470 . 47 ASP N N 120.82 0.3 1 471 . 48 LYS H H 7.457 0.03 1 472 . 48 LYS HA H 4.002 0.03 1 473 . 48 LYS HB2 H 1.8125 0.03 1 474 . 48 LYS HB3 H 1.8125 0.03 1 475 . 48 LYS HG2 H 1.629 0.03 1 476 . 48 LYS HG3 H 1.629 0.03 1 477 . 48 LYS HD2 H 1.32 0.03 1 478 . 48 LYS HD3 H 1.32 0.03 1 479 . 48 LYS HE2 H 2.939 0.03 2 480 . 48 LYS CA C 59.11 0.3 1 481 . 48 LYS CB C 32.86 0.3 1 482 . 48 LYS CG C 25.41 0.3 1 483 . 48 LYS CD C 29.84 0.3 1 484 . 48 LYS CE C 42.57 0.3 1 485 . 48 LYS N N 119.51 0.3 1 486 . 49 LYS H H 7.736 0.03 1 487 . 49 LYS HA H 3.76 0.03 1 488 . 49 LYS HB2 H 1 0.03 2 489 . 49 LYS HB3 H 0.6 0.03 2 490 . 49 LYS HG2 H 0.88 0.03 2 491 . 49 LYS HG3 H 0.3 0.03 2 492 . 49 LYS HD2 H 1.19 0.03 2 493 . 49 LYS HD3 H 1.103 0.03 2 494 . 49 LYS HE2 H 2.639 0.03 1 495 . 49 LYS HE3 H 2.639 0.03 1 496 . 49 LYS CA C 59.18 0.3 1 497 . 49 LYS CB C 34.26 0.3 1 498 . 49 LYS CG C 25.42 0.3 1 499 . 49 LYS CD C 29.7 0.3 1 500 . 49 LYS CE C 42 0.3 1 501 . 49 LYS N N 118.8 0.3 1 502 . 50 TYR H H 8.3 0.03 1 503 . 50 TYR HA H 4.83 0.03 1 504 . 50 TYR HB2 H 3.733 0.03 2 505 . 50 TYR HB3 H 2.61 0.03 2 506 . 50 TYR HD1 H 6.315 0.03 1 507 . 50 TYR HD2 H 6.315 0.03 1 508 . 50 TYR HE1 H 6.09 0.03 1 509 . 50 TYR HE2 H 6.09 0.03 1 510 . 50 TYR CA C 57.7 0.3 1 511 . 50 TYR CB C 39.6 0.3 1 512 . 50 TYR CD1 C 133.03 0.3 1 513 . 50 TYR CD2 C 133.03 0.3 1 514 . 50 TYR CE1 C 117.55 0.3 1 515 . 50 TYR CE2 C 117.55 0.3 1 516 . 50 TYR N N 116.88 0.3 1 517 . 51 ASN H H 7.032 0.03 1 518 . 51 ASN HA H 4.929 0.03 1 519 . 51 ASN HB2 H 3.67 0.03 2 520 . 51 ASN HB3 H 2.891 0.03 2 521 . 51 ASN CA C 55.73 0.3 1 522 . 51 ASN CB C 36.61 0.3 1 523 . 51 ASN N N 114.26 0.3 1 524 . 52 PRO HA H 5.11 0.03 1 525 . 52 PRO HB2 H 2.26 0.03 2 526 . 52 PRO HB3 H 2.09 0.03 2 527 . 52 PRO HG2 H 1.95 0.03 2 528 . 52 PRO HG3 H 2.03 0.03 2 529 . 52 PRO HD2 H 3.639 0.03 2 530 . 52 PRO HD3 H 3.934 0.03 2 531 . 52 PRO CA C 60.7 0.3 1 532 . 52 PRO CB C 32.3 0.3 1 533 . 52 PRO CG C 27.84 0.3 1 534 . 52 PRO CD C 50.98 0.3 1 535 . 53 THR H H 7.79 0.03 1 536 . 53 THR HA H 3.88 0.03 1 537 . 53 THR HB H 3.864 0.03 1 538 . 53 THR HG2 H 0.974 0.03 1 539 . 53 THR CA C 65.7 0.3 1 540 . 53 THR CB C 70.8 0.3 1 541 . 53 THR CG2 C 22.09 0.3 1 542 . 53 THR N N 120.8 0.3 1 543 . 54 TRP H H 9.305 0.03 1 544 . 54 TRP HA H 4.72 0.03 1 545 . 54 TRP HB2 H 2.988 0.03 2 546 . 54 TRP HB3 H 2.911 0.03 2 547 . 54 TRP HD1 H 7.899 0.03 1 548 . 54 TRP HE1 H 9.1337 0.03 1 549 . 54 TRP HE3 H 7.22 0.03 1 550 . 54 TRP HZ2 H 7.451 0.03 1 551 . 54 TRP HZ3 H 6.659 0.03 1 552 . 54 TRP HH2 H 7.042 0.03 1 553 . 54 TRP CA C 57.23 0.3 1 554 . 54 TRP CB C 29.57 0.3 1 555 . 54 TRP CE3 C 121.28 0.3 1 556 . 54 TRP CZ2 C 114.57 0.3 1 557 . 54 TRP CZ3 C 121.1 0.3 1 558 . 54 TRP CH2 C 123.9 0.3 1 559 . 54 TRP N N 129.13 0.3 1 560 . 54 TRP NE1 N 132.07 0.3 1 561 . 55 HIS H H 9.17 0.03 1 562 . 55 HIS HA H 4.69 0.03 1 563 . 55 HIS HB2 H 2.489 0.03 2 564 . 55 HIS HB3 H 1.282 0.03 2 565 . 55 HIS HD2 H 6.784 0.03 1 566 . 55 HIS HE1 H 8.648 0.03 1 567 . 55 HIS CA C 54.25 0.3 1 568 . 55 HIS CB C 31.2 0.3 1 569 . 55 HIS CD2 C 119.98 0.3 1 570 . 55 HIS CE1 C 136.601 0.3 1 571 . 55 HIS N N 120.35 0.3 1 572 . 56 CYS H H 8.712 0.03 1 573 . 56 CYS HA H 5.67 0.03 1 574 . 56 CYS HB2 H 2.755 0.03 2 575 . 56 CYS HB3 H 2.51 0.03 2 576 . 56 CYS CA C 57.23 0.3 1 577 . 56 CYS CB C 30.04 0.3 1 578 . 56 CYS N N 123.88 0.3 1 579 . 57 ILE H H 9.32 0.03 1 580 . 57 ILE HA H 4.36 0.03 1 581 . 57 ILE HB H 1.616 0.03 1 582 . 57 ILE HG12 H 1.36 0.03 2 583 . 57 ILE HG13 H 1.11 0.03 2 584 . 57 ILE HG2 H 0.83 0.03 1 585 . 57 ILE HD1 H 0.72 0.03 1 586 . 57 ILE CA C 60.98 0.3 1 587 . 57 ILE CB C 41.09 0.3 1 588 . 57 ILE CG1 C 27.84 0.3 2 589 . 57 ILE CG2 C 18.77 0.3 2 590 . 57 ILE CD1 C 13.78 0.3 1 591 . 57 ILE N N 132.2 0.3 1 592 . 58 VAL H H 8.393 0.03 1 593 . 58 VAL HA H 5.02 0.03 1 594 . 58 VAL HB H 1.878 0.03 1 595 . 58 VAL HG1 H 0.882 0.03 1 596 . 58 VAL HG2 H 0.882 0.03 1 597 . 58 VAL CA C 60.4 0.3 1 598 . 58 VAL CB C 35.06 0.3 1 599 . 58 VAL CG1 C 22.64 0.3 1 600 . 58 VAL CG2 C 22.64 0.3 1 601 . 58 VAL N N 128.4 0.3 1 602 . 59 GLY H H 9.154 0.03 1 603 . 59 GLY HA2 H 4.14 0.03 1 604 . 59 GLY HA3 H 4.14 0.03 1 605 . 59 GLY CA C 46.2 0.3 1 606 . 59 GLY N N 115.25 0.3 1 607 . 60 ARG H H 8.37 0.03 1 608 . 60 ARG HA H 4.59 0.03 1 609 . 60 ARG HB2 H 1.858 0.03 1 610 . 60 ARG HB3 H 1.858 0.03 1 611 . 60 ARG HG2 H 1.65 0.03 1 612 . 60 ARG HG3 H 1.65 0.03 1 613 . 60 ARG HD2 H 3.241 0.03 1 614 . 60 ARG HD3 H 3.241 0.03 1 615 . 60 ARG CA C 56 0.3 1 616 . 60 ARG CB C 32 0.3 1 617 . 60 ARG CG C 27.63 0.3 1 618 . 60 ARG CD C 43.68 0.3 1 619 . 60 ARG N N 122.536 0.3 1 620 . 61 ASN H H 7.97 0.03 1 621 . 61 ASN HA H 4.57 0.03 1 622 . 61 ASN HB2 H 2.805 0.03 2 623 . 61 ASN HB3 H 2.413 0.03 2 624 . 61 ASN CA C 53.6 0.3 1 625 . 61 ASN CB C 39.2 0.3 1 626 . 61 ASN N N 118.6 0.3 1 627 . 62 PHE H H 8.015 0.03 1 628 . 62 PHE HA H 4.67 0.03 1 629 . 62 PHE HB2 H 3.035 0.03 2 630 . 62 PHE HB3 H 2.48 0.03 2 631 . 62 PHE HD1 H 6.93 0.03 1 632 . 62 PHE HD2 H 6.93 0.03 1 633 . 62 PHE HE1 H 7.13 0.03 1 634 . 62 PHE HE2 H 7.13 0.03 1 635 . 62 PHE HZ H 6.56 0.03 1 636 . 62 PHE CA C 57.7 0.3 1 637 . 62 PHE CB C 39.42 0.3 1 638 . 62 PHE CD1 C 131.36 0.3 1 639 . 62 PHE CD2 C 131.36 0.3 1 640 . 62 PHE N N 122.363 0.3 1 641 . 63 GLY H H 8.319 0.03 1 642 . 63 GLY HA2 H 3.92 0.03 2 643 . 63 GLY HA3 H 3.87 0.03 2 644 . 63 GLY CA C 46.45 0.3 1 645 . 63 GLY N N 110.49 0.3 1 646 . 64 SER H H 8.272 0.03 1 647 . 64 SER HA H 4.32 0.03 1 648 . 64 SER HB2 H 3.755 0.03 1 649 . 64 SER HB3 H 3.755 0.03 1 650 . 64 SER CA C 58.8 0.3 1 651 . 64 SER CB C 63.79 0.3 1 652 . 64 SER N N 117.33 0.3 1 653 . 65 TYR H H 7.825 0.03 1 654 . 65 TYR HA H 4.234 0.03 1 655 . 65 TYR HB2 H 2.704 0.03 1 656 . 65 TYR HB3 H 2.704 0.03 1 657 . 65 TYR HD1 H 6.785 0.03 1 658 . 65 TYR HD2 H 6.785 0.03 1 659 . 65 TYR HE1 H 6.543 0.03 1 660 . 65 TYR HE2 H 6.543 0.03 1 661 . 65 TYR CA C 59.11 0.3 1 662 . 65 TYR CB C 38.85 0.3 1 663 . 65 TYR CD1 C 132.66 0.3 1 664 . 65 TYR CD2 C 132.66 0.3 1 665 . 65 TYR CE1 C 117.55 0.3 1 666 . 65 TYR CE2 C 117.55 0.3 1 667 . 65 TYR N N 123.38 0.3 1 668 . 66 VAL H H 7.361 0.03 1 669 . 66 VAL HA H 3.65 0.03 1 670 . 66 VAL HB H 1.703 0.03 1 671 . 66 VAL HG1 H 0.52 0.03 1 672 . 66 VAL HG2 H 0.52 0.03 1 673 . 66 VAL CA C 62.82 0.3 1 674 . 66 VAL CB C 32.39 0.3 1 675 . 66 VAL CG1 C 21.11 0.3 1 676 . 66 VAL CG2 C 21.11 0.3 1 677 . 66 VAL N N 121.904 0.3 1 678 . 67 THR H H 7.67 0.03 1 679 . 67 THR HA H 4.05 0.03 1 680 . 67 THR HB H 3.96 0.03 1 681 . 67 THR HG2 H 0.86 0.03 1 682 . 67 THR CA C 62.39 0.3 1 683 . 67 THR CB C 70 0.3 1 684 . 67 THR CG2 C 22.09 0.3 1 685 . 67 THR N N 115.6 0.3 1 686 . 68 HIS H H 7.997 0.03 1 687 . 68 HIS HA H 4.53 0.03 1 688 . 68 HIS HB2 H 3.047 0.03 2 689 . 68 HIS HB3 H 2.95 0.03 2 690 . 68 HIS HD2 H 7.12 0.03 1 691 . 68 HIS HE1 H 8.525 0.03 1 692 . 68 HIS CA C 56.29 0.3 1 693 . 68 HIS CB C 28.64 0.3 1 694 . 68 HIS CD2 C 119.9 0.3 1 695 . 68 HIS CE1 C 136.465 0.3 1 696 . 68 HIS N N 119.51 0.3 1 697 . 69 GLU H H 7.849 0.03 1 698 . 69 GLU HA H 4.053 0.03 1 699 . 69 GLU HB2 H 1.83 0.03 2 700 . 69 GLU HB3 H 1.67 0.03 2 701 . 69 GLU HG2 H 2.06 0.03 1 702 . 69 GLU HG3 H 2.06 0.03 1 703 . 69 GLU CA C 56.29 0.3 1 704 . 69 GLU CB C 28.64 0.3 1 705 . 69 GLU CG C 33 0.3 1 706 . 69 GLU N N 120.5 0.3 1 707 . 70 THR H H 7.67 0.03 1 708 . 70 THR HA H 4.371 0.03 1 709 . 70 THR HB H 4.219 0.03 1 710 . 70 THR HG2 H 1.039 0.03 1 711 . 70 THR CA C 62.35 0.3 1 712 . 70 THR CB C 69.82 0.3 1 713 . 70 THR CG2 C 22.64 0.3 1 714 . 70 THR N N 115.6 0.3 1 715 . 71 ARG H H 8.34 0.03 1 716 . 71 ARG HA H 4.53 0.03 1 717 . 71 ARG HB2 H 1.622 0.03 1 718 . 71 ARG HB3 H 1.622 0.03 1 719 . 71 ARG HG2 H 1.49 0.03 1 720 . 71 ARG HG3 H 1.49 0.03 1 721 . 71 ARG HD2 H 3.08 0.03 1 722 . 71 ARG HD3 H 3.08 0.03 1 723 . 71 ARG CA C 55.8 0.3 1 724 . 71 ARG CB C 31.77 0.3 1 725 . 71 ARG CG C 27.21 0.3 1 726 . 71 ARG CD C 43.14 0.3 1 727 . 71 ARG N N 124.23 0.3 1 728 . 72 HIS H H 8.392 0.03 1 729 . 72 HIS HA H 5.341 0.03 1 730 . 72 HIS HB2 H 3.32 0.03 2 731 . 72 HIS HB3 H 3.23 0.03 2 732 . 72 HIS HD2 H 7.344 0.03 1 733 . 72 HIS HE1 H 8.778 0.03 1 734 . 72 HIS CA C 55.36 0.3 1 735 . 72 HIS CB C 30.5 0.3 1 736 . 72 HIS CD2 C 119.9 0.3 1 737 . 72 HIS CE1 C 137.267 0.3 1 738 . 72 HIS N N 116.437 0.3 1 739 . 73 PHE H H 8.122 0.03 1 740 . 73 PHE HA H 6.084 0.03 1 741 . 73 PHE HB2 H 3.3 0.03 2 742 . 73 PHE HB3 H 3.09 0.03 2 743 . 73 PHE HD1 H 6.957 0.03 1 744 . 73 PHE HD2 H 6.957 0.03 1 745 . 73 PHE HE1 H 7.14 0.03 1 746 . 73 PHE HE2 H 7.14 0.03 1 747 . 73 PHE HZ H 6.66 0.03 1 748 . 73 PHE CA C 57.3 0.3 1 749 . 73 PHE CB C 43.89 0.3 1 750 . 73 PHE CD1 C 131.52 0.3 1 751 . 73 PHE CD2 C 131.52 0.3 1 752 . 73 PHE N N 117.8 0.3 1 753 . 74 ILE H H 9.428 0.03 1 754 . 74 ILE HA H 4.615 0.03 1 755 . 74 ILE HB H 2.222 0.03 1 756 . 74 ILE HG12 H 1.733 0.03 2 757 . 74 ILE HG13 H 1.266 0.03 2 758 . 74 ILE HG2 H 1.007 0.03 1 759 . 74 ILE HD1 H 0.57 0.03 1 760 . 74 ILE CA C 61.6 0.3 1 761 . 74 ILE CB C 40.9 0.3 1 762 . 74 ILE CG1 C 28.4 0.3 2 763 . 74 ILE CG2 C 16.47 0.3 2 764 . 74 ILE CD1 C 14 0.3 1 765 . 74 ILE N N 121.7 0.3 1 766 . 75 TYR H H 9 0.03 1 767 . 75 TYR HA H 6.16 0.03 1 768 . 75 TYR HB2 H 3.16 0.03 2 769 . 75 TYR HB3 H 3.064 0.03 2 770 . 75 TYR HD1 H 7.15 0.03 1 771 . 75 TYR HD2 H 7.15 0.03 1 772 . 75 TYR HE1 H 6.67 0.03 1 773 . 75 TYR HE2 H 6.67 0.03 1 774 . 75 TYR CA C 54.5 0.3 1 775 . 75 TYR CB C 40.8 0.3 1 776 . 75 TYR CD1 C 132.28 0.3 1 777 . 75 TYR CD2 C 132.28 0.3 1 778 . 75 TYR CE1 C 117.93 0.3 1 779 . 75 TYR CE2 C 117.93 0.3 1 780 . 75 TYR N N 130.6 0.3 1 781 . 76 PHE H H 9.6 0.03 1 782 . 76 PHE HA H 5.38 0.03 5 783 . 76 PHE HB2 H 3.013 0.03 2 784 . 76 PHE HB3 H 2.974 0.03 2 785 . 76 PHE HD1 H 7.015 0.03 1 786 . 76 PHE HD2 H 7.015 0.03 1 787 . 76 PHE HE1 H 6.92 0.03 1 788 . 76 PHE HE2 H 6.92 0.03 1 789 . 76 PHE CA C 55.36 0.3 1 790 . 76 PHE CB C 43.3 0.3 1 791 . 76 PHE CD1 C 131.91 0.3 1 792 . 76 PHE CD2 C 131.91 0.3 1 793 . 76 PHE N N 126.51 0.3 1 794 . 77 TYR H H 9.1733 0.03 1 795 . 77 TYR HA H 5.38 0.03 1 796 . 77 TYR HB2 H 3.016 0.03 2 797 . 77 TYR HB3 H 2.77 0.03 2 798 . 77 TYR HD1 H 6.785 0.03 1 799 . 77 TYR HD2 H 6.785 0.03 1 800 . 77 TYR HE1 H 6.63 0.03 1 801 . 77 TYR HE2 H 6.63 0.03 1 802 . 77 TYR CA C 56 0.3 1 803 . 77 TYR CB C 41.65 0.3 1 804 . 77 TYR CD1 C 131.99 0.3 1 805 . 77 TYR CD2 C 131.99 0.3 1 806 . 77 TYR CE1 C 118.4 0.3 1 807 . 77 TYR CE2 C 118.4 0.3 1 808 . 77 TYR N N 120.35 0.3 1 809 . 78 LEU H H 8.63 0.03 1 810 . 78 LEU HA H 4.732 0.03 1 811 . 78 LEU HB2 H 1.4715 0.03 2 812 . 78 LEU HB3 H 1.537 0.03 2 813 . 78 LEU HG H 1.479 0.03 1 814 . 78 LEU HD1 H 0.974 0.03 1 815 . 78 LEU HD2 H 0.974 0.03 1 816 . 78 LEU CA C 53.95 0.3 1 817 . 78 LEU CB C 43.64 0.3 1 818 . 78 LEU CG C 28 0.3 1 819 . 78 LEU CD1 C 26.67 0.3 1 820 . 78 LEU CD2 C 26.67 0.3 1 821 . 78 LEU N N 123.97 0.3 1 822 . 79 GLY H H 8.9 0.03 1 823 . 79 GLY HA2 H 4.017 0.03 2 824 . 79 GLY HA3 H 3.71 0.03 2 825 . 79 GLY CA C 47.43 0.3 1 826 . 79 GLY N N 116.44 0.3 1 827 . 80 GLN H H 9 0.03 1 828 . 80 GLN HA H 4.458 0.03 1 829 . 80 GLN HB2 H 2.017 0.03 2 830 . 80 GLN HB3 H 2.4 0.03 2 831 . 80 GLN HG2 H 2.43 0.03 1 832 . 80 GLN HG3 H 2.43 0.03 1 833 . 80 GLN CA C 56.2 0.3 1 834 . 80 GLN CB C 29.34 0.3 1 835 . 80 GLN CG C 34.96 0.3 1 836 . 80 GLN N N 126 0.3 1 837 . 81 VAL H H 7.932 0.03 1 838 . 81 VAL HA H 4.02 0.03 1 839 . 81 VAL HB H 2.279 0.03 1 840 . 81 VAL HG1 H 0.82 0.03 2 841 . 81 VAL HG2 H 0.986 0.03 2 842 . 81 VAL CA C 63.47 0.3 1 843 . 81 VAL CB C 32.88 0.3 1 844 . 81 VAL CG1 C 21.67 0.3 1 845 . 81 VAL CG2 C 21.67 0.3 1 846 . 81 VAL N N 122.8 0.3 1 847 . 82 ALA H H 8.22 0.03 1 848 . 82 ALA HA H 3.96 0.03 1 849 . 82 ALA HB H 0.746 0.03 1 850 . 82 ALA CA C 50.9 0.3 1 851 . 82 ALA CB C 20.44 0.3 1 852 . 82 ALA N N 131 0.3 1 853 . 83 ILE H H 8.91 0.03 1 854 . 83 ILE HA H 4.46 0.03 1 855 . 83 ILE HB H 0.3 0.03 1 856 . 83 ILE HG12 H 1.146 0.03 2 857 . 83 ILE HG13 H 0.646 0.03 2 858 . 83 ILE HG2 H 0.4 0.03 1 859 . 83 ILE HD1 H 0.38 0.03 1 860 . 83 ILE CA C 61.2 0.3 1 861 . 83 ILE CB C 39.97 0.3 1 862 . 83 ILE CG1 C 28.2 0.3 2 863 . 83 ILE CG2 C 19.27 0.3 2 864 . 83 ILE CD1 C 14.79 0.3 1 865 . 83 ILE N N 123.385 0.3 1 866 . 84 LEU H H 8.756 0.03 1 867 . 84 LEU HA H 5.478 0.03 1 868 . 84 LEU HB2 H 1.137 0.03 2 869 . 84 LEU HB3 H 1.203 0.03 2 870 . 84 LEU HG H 1.49 0.03 1 871 . 84 LEU HD1 H 0.46 0.03 2 872 . 84 LEU HD2 H 0.686 0.03 1 873 . 84 LEU CA C 53.7 0.3 1 874 . 84 LEU CB C 45.19 0.3 1 875 . 84 LEU CG C 28.4 0.3 1 876 . 84 LEU CD1 C 26.35 0.3 2 877 . 84 LEU CD2 C 23.18 0.3 2 878 . 84 LEU N N 128.8 0.3 1 879 . 85 LEU H H 8.88 0.03 1 880 . 85 LEU HA H 5.652 0.03 1 881 . 85 LEU HB2 H 2.023 0.03 2 882 . 85 LEU HB3 H 1.205 0.03 2 883 . 85 LEU HG H 1.425 0.03 1 884 . 85 LEU HD1 H 0.686 0.03 1 885 . 85 LEU HD2 H 0.686 0.03 1 886 . 85 LEU CA C 53.8 0.3 1 887 . 85 LEU CB C 47 0.3 1 888 . 85 LEU CG C 27.4 0.3 1 889 . 85 LEU CD1 C 23.18 0.3 1 890 . 85 LEU CD2 C 23.18 0.3 1 891 . 85 LEU N N 131.7 0.3 1 892 . 86 PHE H H 9.243 0.03 1 893 . 86 PHE HA H 5.94 0.03 1 894 . 86 PHE HB2 H 3.32 0.03 2 895 . 86 PHE HB3 H 3.16 0.03 2 896 . 86 PHE HD1 H 6.88 0.03 1 897 . 86 PHE HD2 H 6.88 0.03 1 898 . 86 PHE HE1 H 6.94 0.03 1 899 . 86 PHE HE2 H 6.94 0.03 1 900 . 86 PHE HZ H 7.03 0.03 1 901 . 86 PHE CA C 56.9 0.3 1 902 . 86 PHE CB C 42.7 0.3 1 903 . 86 PHE CD1 C 132.29 0.3 1 904 . 86 PHE CD2 C 132.29 0.3 1 905 . 86 PHE N N 122.5 0.3 1 906 . 87 LYS H H 8.244 0.03 1 907 . 87 LYS HA H 4.293 0.03 1 908 . 87 LYS HB2 H 0.847 0.03 2 909 . 87 LYS HG2 H 0.435 0.03 2 910 . 87 LYS HG3 H 0.84 0.03 2 911 . 87 LYS HD2 H 0.9416 0.03 2 912 . 87 LYS HD3 H 0.809 0.03 2 913 . 87 LYS HE2 H 2.6 0.03 1 914 . 87 LYS HE3 H 2.6 0.03 1 915 . 87 LYS CA C 55.2 0.3 1 916 . 87 LYS CB C 34.7 0.3 1 917 . 87 LYS CG C 25 0.3 1 918 . 87 LYS CD C 29.77 0.3 1 919 . 87 LYS CE C 42.8 0.3 1 920 . 87 LYS N N 124.7 0.3 1 921 . 88 SER H H 8.94 0.03 1 922 . 88 SER HA H 4.71 0.03 1 923 . 88 SER HB2 H 3.94 0.03 1 924 . 88 SER HB3 H 3.94 0.03 1 925 . 88 SER CA C 58.8 0.3 1 926 . 88 SER CB C 64.8 0.3 1 927 . 88 SER N N 124.69 0.3 1 928 . 89 GLY H H 8.244 0.03 1 929 . 89 GLY HA2 H 3.9 0.03 1 930 . 89 GLY HA3 H 3.9 0.03 1 931 . 89 GLY CA C 45.38 0.3 1 932 . 89 GLY N N 117.3 0.3 1 stop_ save_