data_15348 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Bright/ARID domain from the human JARID1C protein. ; _BMRB_accession_number 15348 _BMRB_flat_file_name bmr15348.str _Entry_type original _Submission_date 2007-06-29 _Accession_date 2007-06-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Ensemble of 20 lowest energy NMR structures of the Bright/ARID domain from the human JARID1C protein (Smcx homolog, X chromosome). ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Koehler Christian . . 2 Bishop Shurene . . 3 Dowler Elizabeth F. . 4 Diehl Annette . . 5 Schmieder Peter . . 6 Leidert Martina . . 7 Sundstrom Michael . . 8 Arrowsmith Cheryl H. . 9 Wiegelt Johan . . 10 Edwards Aled . . 11 Oschkinat Hartmut . . 12 Ball Linda J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 704 "13C chemical shifts" 432 "15N chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-12 update BMRB 'added PubMed ID' 2008-06-04 update BMRB 'complete entry citation' 2007-12-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone and sidechain 1H, 13C and 15N resonance assignments of the Bright/ARID domain from the human JARID1C (SMCX) protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636912 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Koehler Christian . . 2 Bishop Shurene . . 3 Dowler Elizabeth F. . 4 Schmieder Peter . . 5 Diehl Anne . . 6 Oschkinat Hartmut . . 7 Ball Linda J. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 2 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9 _Page_last 11 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name JARID1C _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Bright/ARID domain' $JARID1C stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_JARID1C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common JARID1C _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; SMNELEAQTRVKLNYLDQIA KFWEIQGSSLKIPNVERRIL DLYSLSKIVVEEGGYEAICK DRRWARVAQRLNYPPGKNIG SLLRSHYERIVYPYEMYQSG ANLVCNTRPFDNEEKDK ; loop_ _Residue_seq_code _Residue_label 1 SER 2 MET 3 ASN 4 GLU 5 LEU 6 GLU 7 ALA 8 GLN 9 THR 10 ARG 11 VAL 12 LYS 13 LEU 14 ASN 15 TYR 16 LEU 17 ASP 18 GLN 19 ILE 20 ALA 21 LYS 22 PHE 23 TRP 24 GLU 25 ILE 26 GLN 27 GLY 28 SER 29 SER 30 LEU 31 LYS 32 ILE 33 PRO 34 ASN 35 VAL 36 GLU 37 ARG 38 ARG 39 ILE 40 LEU 41 ASP 42 LEU 43 TYR 44 SER 45 LEU 46 SER 47 LYS 48 ILE 49 VAL 50 VAL 51 GLU 52 GLU 53 GLY 54 GLY 55 TYR 56 GLU 57 ALA 58 ILE 59 CYS 60 LYS 61 ASP 62 ARG 63 ARG 64 TRP 65 ALA 66 ARG 67 VAL 68 ALA 69 GLN 70 ARG 71 LEU 72 ASN 73 TYR 74 PRO 75 PRO 76 GLY 77 LYS 78 ASN 79 ILE 80 GLY 81 SER 82 LEU 83 LEU 84 ARG 85 SER 86 HIS 87 TYR 88 GLU 89 ARG 90 ILE 91 VAL 92 TYR 93 PRO 94 TYR 95 GLU 96 MET 97 TYR 98 GLN 99 SER 100 GLY 101 ALA 102 ASN 103 LEU 104 VAL 105 CYS 106 ASN 107 THR 108 ARG 109 PRO 110 PHE 111 ASP 112 ASN 113 GLU 114 GLU 115 LYS 116 ASP 117 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 2JRZ "Solution Structure Of The BrightARID DOMAIN FROM THE HUMAN Jarid1c Protein" 100.00 117 100.00 100.00 6.90e-80 DBJ BAB25462 "unnamed protein product [Mus musculus]" 100.00 258 97.44 98.29 1.70e-74 DBJ BAE33367 "unnamed protein product [Mus musculus]" 100.00 1551 97.44 98.29 5.66e-69 DBJ BAE34464 "unnamed protein product [Mus musculus]" 100.00 734 97.44 98.29 4.92e-70 DBJ BAG65494 "unnamed protein product [Homo sapiens]" 60.68 1379 98.59 98.59 2.65e-38 DBJ BAK62496 "jumonji/ARID domain-containing protein 1C [Pan troglodytes]" 100.00 384 98.29 99.15 6.25e-74 EMBL CAA82759 "unknown [Mus musculus domesticus]" 100.00 1033 97.44 98.29 1.38e-69 EMBL CAH91220 "hypothetical protein [Pongo abelii]" 100.00 1259 98.29 99.15 1.10e-69 GB AAA61302 "escapes X-chromosome inactivation [Homo sapiens]" 100.00 1560 98.29 99.15 1.60e-69 GB AAC48698 "SMCX, partial [Equus caballus]" 100.00 309 97.44 98.29 1.67e-74 GB AAD53049 "Smcx [Mus musculus]" 100.00 1551 97.44 98.29 5.50e-69 GB AAF36510 "SMCX [Sus scrofa]" 100.00 316 97.44 98.29 5.26e-74 GB AAH26777 "Jarid1c protein, partial [Mus musculus]" 100.00 263 97.44 98.29 1.31e-74 REF NP_001041497 "lysine-specific demethylase 5C [Canis lupus familiaris]" 100.00 1556 98.29 99.15 1.59e-69 REF NP_001090902 "lysine-specific demethylase 5C [Sus scrofa]" 61.54 1516 97.22 98.61 2.31e-38 REF NP_001125719 "lysine-specific demethylase 5C [Pongo abelii]" 100.00 1259 98.29 99.15 1.10e-69 REF NP_001140174 "lysine-specific demethylase 5C isoform 2 [Homo sapiens]" 60.68 1379 98.59 98.59 2.76e-38 REF NP_001269551 "lysine-specific demethylase 5C isoform 3 [Homo sapiens]" 99.15 1559 99.14 100.00 3.76e-71 SP A1YVX4 "RecName: Full=Lysine-specific demethylase 5C; AltName: Full=Histone demethylase JARID1C; AltName: Full=Jumonji/ARID domain-cont" 61.54 1516 97.22 98.61 2.31e-38 SP P41229 "RecName: Full=Lysine-specific demethylase 5C; AltName: Full=Histone demethylase JARID1C; AltName: Full=Jumonji/ARID domain-cont" 100.00 1560 98.29 99.15 1.57e-69 SP P41230 "RecName: Full=Lysine-specific demethylase 5C; AltName: Full=Histone demethylase JARID1C; AltName: Full=Jumonji/ARID domain-cont" 100.00 1554 97.44 98.29 5.64e-69 SP Q38JA7 "RecName: Full=Lysine-specific demethylase 5C; AltName: Full=Histone demethylase JARID1C; AltName: Full=Jumonji/ARID domain-cont" 100.00 1556 98.29 99.15 1.59e-69 TPG DAA12808 "TPA: lysine (K)-specific demethylase 5C [Bos taurus]" 100.00 1558 98.29 99.15 1.40e-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 $JARID1C Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $JARID1C 'recombinant technology' . Escherichia coli BL21(DE3)-Rosetta 'Rosetta DE3' pNIC28-Bsa4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Uniformly 15N-labelled Bright/ARID domain in 90%H2O/10%D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $JARID1C 1 mM '[U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Uniformly 13C,15N double -labelled Bright/ARID domain in 100%D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $JARID1C 1 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'Uniformly 15N labelled Bright/ARID domain in 100%D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $JARID1C 1 mM '[U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'Uniformly 13C,15N double -labelled Bright/ARID domain in 90%H2O/10%D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $JARID1C 1 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version '2.6 and 3.1' loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' 'Rheinstetten, Germany' . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.10 loop_ _Vendor _Address _Electronic_address Goddard . http://www.cgl.ucsf.edu/home/sparky/ stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details http://www.cgl.ucsf.edu/home/sparky/ save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2,0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details 'G ntert et al., (1997) J. Mol. Biol. 273, 283-298; Herrmann et al., (2002). J. Mol. Biol. 319, 209-227' save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.14 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . http://nmr.cit.nih.gov/xplor-nih/ stop_ loop_ _Task refinement 'structure solution' stop_ _Details 'Schwieters et al., (2003) J. Magn. Reson. 160, 66-74' save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'reffnement in explicit water' 'structure solution' stop_ _Details 'Linge et al (2003)Proteins, 50:496-506' save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . http://spin.niddk.nih.gov/NMRPipe/talos/ stop_ loop_ _Task 'dihedral angle estimation' stop_ _Details 'Cornilescu et al., J. Biomol. NMR, 13 (1999) 289-302' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCANH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCCO)NH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCCO)NH-TOCSY' _Sample_label $sample_1 save_ save_(H)CC(CO)NH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH-TOCSY _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Uniformly 15N-labelled Bright/ARID domain in 90%H2O/10%D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH pressure 1 . atm temperature 297 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details 'Uniformly 13C/15N- double labelled Bright/ARID domain in 100% D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.0 . pH pressure 1 . atm temperature 297 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_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 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.0 DSS N 15 'methyl protons' ppm 0 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D CBCANH' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D HNCACO' '3D HBHA(CO)NH' '3D H(CCCO)NH-TOCSY' (H)CC(CO)NH-TOCSY '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Bright/ARID domain' _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 1 SER HA H 4.147 0.05 1 2 1 1 SER HB2 H 4.021 0.002 1 3 1 1 SER HB3 H 4.021 0.002 1 4 1 1 SER CB C 63.448 0.2 1 5 2 2 MET HA H 4.534 0.011 1 6 2 2 MET HB2 H 2.091 0.018 1 7 2 2 MET HB3 H 2.091 0.018 1 8 2 2 MET HE H 2.113 0.05 1 9 2 2 MET HG2 H 2.615 0.004 1 10 2 2 MET HG3 H 2.615 0.004 1 11 2 2 MET C C 174.355 0.2 1 12 2 2 MET CA C 56.247 0.2 1 13 2 2 MET CB C 32.855 0.082 1 14 2 2 MET CE C 16.888 0.2 1 15 2 2 MET CG C 31.907 0.2 1 16 3 3 ASN H H 8.600 0.007 1 17 3 3 ASN HA H 4.711 0.006 1 18 3 3 ASN HB2 H 2.878 0.014 1 19 3 3 ASN HB3 H 2.878 0.014 1 20 3 3 ASN HD21 H 7.662 0.05 1 21 3 3 ASN HD22 H 6.960 0.05 1 22 3 3 ASN C C 173.983 0.004 1 23 3 3 ASN CA C 53.650 0.2 1 24 3 3 ASN CB C 38.624 0.122 1 25 3 3 ASN N N 120.149 0.043 1 26 3 3 ASN ND2 N 113.028 0.003 1 27 4 4 GLU H H 8.495 0.003 1 28 4 4 GLU HA H 4.235 0.016 1 29 4 4 GLU HB2 H 2.073 0.004 1 30 4 4 GLU HB3 H 2.073 0.004 1 31 4 4 GLU HG2 H 2.300 0.05 1 32 4 4 GLU HG3 H 2.300 0.05 1 33 4 4 GLU C C 175.752 0.2 1 34 4 4 GLU CA C 58.075 0.006 1 35 4 4 GLU CB C 30.125 0.034 1 36 4 4 GLU N N 121.543 0.035 1 37 5 5 LEU HA H 4.073 0.05 1 38 5 5 LEU HD1 H 1.140 0.05 2 39 5 5 LEU HD2 H 1.083 0.006 2 40 5 5 LEU HG H 2.141 0.05 1 41 5 5 LEU CB C 41.897 0.2 1 42 5 5 LEU CD1 C 23.236 0.2 2 43 5 5 LEU CD2 C 25.456 0.2 2 44 6 6 GLU H H 8.332 0.001 1 45 6 6 GLU HA H 3.621 0.011 1 46 6 6 GLU C C 176.402 0.006 1 47 6 6 GLU CA C 58.461 0.2 1 48 6 6 GLU CB C 29.730 0.2 1 49 6 6 GLU N N 121.462 0.007 1 50 7 7 ALA H H 8.244 0.012 1 51 7 7 ALA HA H 4.185 0.003 1 52 7 7 ALA HB H 1.500 0.004 1 53 7 7 ALA C C 177.982 0.005 1 54 7 7 ALA CA C 54.791 0.2 1 55 7 7 ALA CB C 18.836 0.020 1 56 7 7 ALA N N 123.078 0.085 1 57 8 8 GLN H H 8.274 0.004 1 58 8 8 GLN HA H 4.219 0.005 1 59 8 8 GLN HB2 H 2.189 0.007 1 60 8 8 GLN HB3 H 2.189 0.007 1 61 8 8 GLN HE21 H 7.542 0.05 1 62 8 8 GLN HE22 H 6.873 0.05 1 63 8 8 GLN HG2 H 2.504 0.05 1 64 8 8 GLN HG3 H 2.504 0.05 1 65 8 8 GLN C C 176.325 0.003 1 66 8 8 GLN CA C 57.864 0.057 1 67 8 8 GLN CB C 28.768 0.2 1 68 8 8 GLN CG C 34.505 0.2 1 69 8 8 GLN N N 117.452 0.008 1 70 8 8 GLN NE2 N 111.883 0.002 1 71 9 9 THR H H 8.043 0.005 1 72 9 9 THR HA H 3.998 0.012 1 73 9 9 THR HB H 4.341 0.005 1 74 9 9 THR HG2 H 1.280 0.007 1 75 9 9 THR C C 173.904 0.005 1 76 9 9 THR CA C 65.435 0.026 1 77 9 9 THR CB C 68.870 0.2 1 78 9 9 THR CG2 C 22.516 0.2 1 79 9 9 THR N N 116.135 0.032 1 80 10 10 ARG H H 8.095 0.004 1 81 10 10 ARG HA H 4.040 0.010 1 82 10 10 ARG HB2 H 1.962 0.012 1 83 10 10 ARG HB3 H 1.962 0.012 1 84 10 10 ARG HD2 H 3.251 0.003 1 85 10 10 ARG HD3 H 3.251 0.003 1 86 10 10 ARG HG2 H 1.738 0.014 1 87 10 10 ARG HG3 H 1.738 0.014 1 88 10 10 ARG C C 176.583 0.001 1 89 10 10 ARG CA C 59.262 0.016 1 90 10 10 ARG CB C 29.900 0.112 1 91 10 10 ARG N N 121.157 0.006 1 92 11 11 VAL H H 7.657 0.010 1 93 11 11 VAL HA H 3.769 0.014 1 94 11 11 VAL HB H 2.071 0.020 1 95 11 11 VAL HG1 H 1.034 0.045 2 96 11 11 VAL HG2 H 0.978 0.063 2 97 11 11 VAL C C 176.662 0.009 1 98 11 11 VAL CA C 65.914 0.013 1 99 11 11 VAL CB C 31.745 0.006 1 100 11 11 VAL N N 118.580 0.024 1 101 12 12 LYS H H 7.471 0.011 1 102 12 12 LYS HA H 3.366 0.015 1 103 12 12 LYS HB2 H 1.595 0.004 2 104 12 12 LYS HB3 H 1.827 0.011 2 105 12 12 LYS HE2 H 3.063 0.05 1 106 12 12 LYS HE3 H 3.063 0.05 1 107 12 12 LYS HG2 H 1.040 0.05 2 108 12 12 LYS HG3 H 1.338 0.05 2 109 12 12 LYS C C 176.457 0.005 1 110 12 12 LYS CA C 59.545 0.010 1 111 12 12 LYS CB C 32.206 0.070 1 112 12 12 LYS N N 121.835 0.084 1 113 13 13 LEU H H 8.144 0.019 1 114 13 13 LEU HA H 4.093 0.002 1 115 13 13 LEU HB2 H 1.607 0.012 2 116 13 13 LEU HB3 H 1.822 0.006 2 117 13 13 LEU HD1 H 0.893 0.05 1 118 13 13 LEU HD2 H 0.893 0.05 1 119 13 13 LEU C C 178.254 0.008 1 120 13 13 LEU CA C 58.023 0.2 1 121 13 13 LEU CB C 41.283 0.044 1 122 13 13 LEU N N 118.688 0.056 1 123 14 14 ASN H H 8.384 0.004 1 124 14 14 ASN HA H 4.567 0.05 1 125 14 14 ASN HB2 H 2.935 0.013 1 126 14 14 ASN HB3 H 2.935 0.013 1 127 14 14 ASN HD21 H 7.406 0.05 1 128 14 14 ASN HD22 H 6.783 0.05 1 129 14 14 ASN C C 175.397 0.008 1 130 14 14 ASN CA C 56.239 0.2 1 131 14 14 ASN CB C 38.432 0.2 1 132 14 14 ASN N N 118.175 0.034 1 133 14 14 ASN ND2 N 112.371 0.003 1 134 15 15 TYR H H 7.982 0.005 1 135 15 15 TYR HA H 4.249 0.003 1 136 15 15 TYR HB2 H 3.330 0.019 1 137 15 15 TYR HB3 H 3.330 0.019 1 138 15 15 TYR HD1 H 7.191 0.009 3 139 15 15 TYR HD2 H 7.191 0.009 3 140 15 15 TYR HE1 H 6.840 0.021 3 141 15 15 TYR HE2 H 6.840 0.021 3 142 15 15 TYR C C 175.503 0.006 1 143 15 15 TYR CA C 62.450 0.008 1 144 15 15 TYR CB C 39.399 0.018 1 145 15 15 TYR N N 121.955 0.012 1 146 16 16 LEU H H 8.198 0.002 1 147 16 16 LEU HA H 4.470 0.006 1 148 16 16 LEU HB2 H 2.794 0.006 2 149 16 16 LEU HB3 H 2.917 0.013 2 150 16 16 LEU HD1 H 1.136 0.05 1 151 16 16 LEU HD2 H 1.136 0.05 1 152 16 16 LEU HG H 1.466 0.05 1 153 16 16 LEU C C 177.125 0.2 1 154 16 16 LEU CA C 57.374 0.119 1 155 16 16 LEU CB C 41.443 0.035 1 156 16 16 LEU N N 117.642 0.019 1 157 17 17 ASP H H 8.061 0.010 1 158 17 17 ASP C C 177.836 0.2 1 159 17 17 ASP CA C 57.486 0.2 1 160 17 17 ASP CB C 41.433 0.2 1 161 17 17 ASP N N 118.700 0.063 1 162 18 18 GLN H H 8.111 0.016 1 163 18 18 GLN HA H 4.002 0.003 1 164 18 18 GLN HE21 H 7.391 0.007 1 165 18 18 GLN HE22 H 6.970 0.05 1 166 18 18 GLN HG2 H 2.604 0.002 1 167 18 18 GLN HG3 H 2.604 0.002 1 168 18 18 GLN CA C 59.046 0.2 1 169 18 18 GLN CB C 28.700 0.2 1 170 18 18 GLN CG C 34.538 0.2 1 171 18 18 GLN N N 119.539 0.172 1 172 18 18 GLN NE2 N 112.505 0.1 1 173 19 19 ILE H H 8.330 0.013 1 174 19 19 ILE HA H 3.306 0.004 1 175 19 19 ILE HB H 1.064 0.007 1 176 19 19 ILE HD1 H 0.878 0.012 1 177 19 19 ILE HG2 H 0.983 0.012 1 178 19 19 ILE C C 175.608 0.006 1 179 19 19 ILE CA C 64.760 0.133 1 180 19 19 ILE CB C 37.148 0.048 1 181 19 19 ILE CD1 C 14.190 0.150 1 182 19 19 ILE CG2 C 17.624 0.030 1 183 19 19 ILE N N 121.490 0.053 1 184 20 20 ALA H H 8.057 0.005 1 185 20 20 ALA HA H 4.349 0.05 1 186 20 20 ALA HB H 1.657 0.017 1 187 20 20 ALA C C 179.297 0.010 1 188 20 20 ALA CA C 56.150 0.2 1 189 20 20 ALA CB C 18.104 0.056 1 190 20 20 ALA N N 124.441 0.017 1 191 21 21 LYS H H 8.116 0.006 1 192 21 21 LYS HA H 4.108 0.022 1 193 21 21 LYS HB2 H 1.952 0.015 1 194 21 21 LYS HB3 H 1.952 0.015 1 195 21 21 LYS HD2 H 1.691 0.006 1 196 21 21 LYS HD3 H 1.691 0.006 1 197 21 21 LYS HE2 H 3.004 0.012 1 198 21 21 LYS HE3 H 3.004 0.012 1 199 21 21 LYS HG2 H 1.554 0.05 1 200 21 21 LYS HG3 H 1.554 0.05 1 201 21 21 LYS C C 176.720 0.010 1 202 21 21 LYS CA C 59.166 0.2 1 203 21 21 LYS CB C 32.085 0.040 1 204 21 21 LYS CE C 42.121 0.175 1 205 21 21 LYS N N 119.865 0.036 1 206 22 22 PHE H H 7.875 0.005 1 207 22 22 PHE HA H 4.012 0.05 1 208 22 22 PHE HB2 H 3.088 0.004 1 209 22 22 PHE HB3 H 3.088 0.004 1 210 22 22 PHE HD1 H 6.061 0.014 3 211 22 22 PHE HD2 H 6.061 0.014 3 212 22 22 PHE HE1 H 5.930 0.010 3 213 22 22 PHE HE2 H 5.930 0.010 3 214 22 22 PHE C C 175.545 0.009 1 215 22 22 PHE CA C 61.070 0.096 1 216 22 22 PHE CB C 39.072 0.2 1 217 22 22 PHE CD1 C 131.597 0.2 3 218 22 22 PHE CD2 C 131.597 0.2 3 219 22 22 PHE CE1 C 130.906 0.033 3 220 22 22 PHE CE2 C 130.906 0.033 3 221 22 22 PHE N N 119.729 0.015 1 222 23 23 TRP H H 7.841 0.015 1 223 23 23 TRP HA H 4.149 0.05 1 224 23 23 TRP HB2 H 2.981 0.002 2 225 23 23 TRP HB3 H 3.537 0.004 2 226 23 23 TRP HD1 H 7.391 0.006 1 227 23 23 TRP HE1 H 10.383 0.007 1 228 23 23 TRP HE3 H 7.591 0.05 1 229 23 23 TRP HH2 H 7.406 0.017 1 230 23 23 TRP HZ2 H 7.801 0.006 1 231 23 23 TRP HZ3 H 7.178 0.009 1 232 23 23 TRP C C 176.668 0.013 1 233 23 23 TRP CB C 28.543 0.2 1 234 23 23 TRP CD1 C 126.705 0.030 1 235 23 23 TRP CE3 C 120.788 0.2 1 236 23 23 TRP CH2 C 124.666 0.2 1 237 23 23 TRP CZ2 C 115.487 0.016 1 238 23 23 TRP CZ3 C 122.310 0.020 1 239 23 23 TRP N N 119.440 0.113 1 240 23 23 TRP NE1 N 125.229 0.013 1 241 24 24 GLU H H 8.261 0.007 1 242 24 24 GLU HA H 4.265 0.015 1 243 24 24 GLU HB2 H 2.237 0.05 2 244 24 24 GLU HB3 H 2.398 0.262 2 245 24 24 GLU HG2 H 2.285 0.006 2 246 24 24 GLU HG3 H 2.437 0.05 2 247 24 24 GLU C C 179.679 0.012 1 248 24 24 GLU CA C 59.706 0.2 1 249 24 24 GLU CB C 29.720 0.2 1 250 24 24 GLU CG C 36.557 0.2 1 251 24 24 GLU N N 121.376 0.017 1 252 25 25 ILE H H 8.071 0.006 1 253 25 25 ILE HA H 3.815 0.015 1 254 25 25 ILE HB H 1.911 0.007 1 255 25 25 ILE HD1 H 0.830 0.013 1 256 25 25 ILE HG12 H 1.205 0.05 2 257 25 25 ILE HG13 H 1.607 0.05 2 258 25 25 ILE HG2 H 0.811 0.006 1 259 25 25 ILE C C 176.343 0.2 1 260 25 25 ILE CA C 64.464 0.047 1 261 25 25 ILE CB C 37.371 0.039 1 262 25 25 ILE CD1 C 13.358 0.072 1 263 25 25 ILE CG2 C 17.264 0.2 1 264 25 25 ILE N N 121.499 0.030 1 265 26 26 GLN H H 7.327 0.005 1 266 26 26 GLN HA H 4.074 0.010 1 267 26 26 GLN HB2 H 1.868 0.008 1 268 26 26 GLN HB3 H 1.868 0.019 1 269 26 26 GLN HE21 H 6.176 0.05 1 270 26 26 GLN HE22 H 5.738 0.05 1 271 26 26 GLN HG2 H 1.335 0.002 2 272 26 26 GLN HG3 H 1.524 0.05 2 273 26 26 GLN C C 174.906 0.007 1 274 26 26 GLN CA C 55.450 0.031 1 275 26 26 GLN CB C 28.458 0.014 1 276 26 26 GLN CG C 32.698 0.2 1 277 26 26 GLN N N 116.532 0.012 1 278 26 26 GLN NE2 N 112.608 0.004 1 279 27 27 GLY H H 7.861 0.010 1 280 27 27 GLY HA2 H 4.297 0.05 2 281 27 27 GLY HA3 H 3.823 0.05 2 282 27 27 GLY C C 172.698 0.005 1 283 27 27 GLY CA C 45.608 0.054 1 284 27 27 GLY N N 106.837 0.009 1 285 28 28 SER H H 8.083 0.003 1 286 28 28 SER HA H 4.777 0.003 1 287 28 28 SER HB2 H 3.774 0.007 2 288 28 28 SER HB3 H 3.865 0.05 2 289 28 28 SER C C 171.196 0.2 1 290 28 28 SER CA C 56.041 0.073 1 291 28 28 SER CB C 64.539 0.093 1 292 28 28 SER N N 116.151 0.036 1 293 29 29 SER H H 8.354 0.002 1 294 29 29 SER HA H 4.389 0.018 1 295 29 29 SER HB2 H 3.719 0.005 2 296 29 29 SER HB3 H 3.836 0.016 2 297 29 29 SER C C 172.166 0.2 1 298 29 29 SER CA C 58.107 0.039 1 299 29 29 SER CB C 63.853 0.084 1 300 29 29 SER N N 116.596 0.020 1 301 30 30 LEU H H 8.990 0.007 1 302 30 30 LEU HA H 3.964 0.014 1 303 30 30 LEU HB2 H 1.343 0.001 2 304 30 30 LEU HB3 H 1.962 0.003 2 305 30 30 LEU HD1 H 0.893 0.008 2 306 30 30 LEU HD2 H 0.697 0.010 2 307 30 30 LEU HG H 1.309 0.05 1 308 30 30 LEU C C 173.752 0.2 1 309 30 30 LEU CA C 55.193 0.112 1 310 30 30 LEU CB C 42.869 0.047 1 311 30 30 LEU CD1 C 26.679 0.056 2 312 30 30 LEU CD2 C 23.947 0.048 2 313 30 30 LEU N N 125.860 0.017 1 314 31 31 LYS H H 8.118 0.006 1 315 31 31 LYS HA H 4.498 0.009 1 316 31 31 LYS HB2 H 1.597 0.004 1 317 31 31 LYS HB3 H 1.597 0.004 1 318 31 31 LYS HD2 H 1.615 0.05 1 319 31 31 LYS HD3 H 1.615 0.05 1 320 31 31 LYS HE2 H 2.926 0.05 1 321 31 31 LYS HE3 H 2.926 0.05 1 322 31 31 LYS HG2 H 1.273 0.004 1 323 31 31 LYS HG3 H 1.273 0.004 1 324 31 31 LYS C C 173.555 0.2 1 325 31 31 LYS CA C 54.372 0.094 1 326 31 31 LYS CB C 32.814 0.024 1 327 31 31 LYS CD C 28.988 0.042 1 328 31 31 LYS CE C 42.248 0.2 1 329 31 31 LYS N N 129.965 0.036 1 330 32 32 ILE H H 8.717 0.004 1 331 32 32 ILE HA H 4.011 0.003 1 332 32 32 ILE HB H 1.833 0.014 1 333 32 32 ILE HD1 H 1.018 0.004 1 334 32 32 ILE HG12 H 1.764 0.018 1 335 32 32 ILE HG13 H 1.764 0.018 1 336 32 32 ILE HG2 H 1.196 0.007 1 337 32 32 ILE C C 173.038 0.2 1 338 32 32 ILE CA C 59.921 0.2 1 339 32 32 ILE CB C 38.139 0.011 1 340 32 32 ILE CD1 C 13.168 0.2 1 341 32 32 ILE CG2 C 18.921 0.012 1 342 32 32 ILE N N 127.091 0.024 1 343 33 33 PRO HA H 4.412 0.013 1 344 33 33 PRO HB2 H 1.911 0.003 2 345 33 33 PRO HB3 H 1.369 0.055 2 346 33 33 PRO HD2 H 3.289 0.015 1 347 33 33 PRO HD3 H 3.289 0.015 1 348 33 33 PRO HG2 H 1.076 0.013 1 349 33 33 PRO HG3 H 1.076 0.013 1 350 33 33 PRO C C 172.724 0.2 1 351 33 33 PRO CA C 62.565 0.081 1 352 33 33 PRO CB C 32.728 0.064 1 353 33 33 PRO CD C 50.588 0.074 1 354 34 34 ASN H H 8.265 0.015 1 355 34 34 ASN HA H 5.147 0.015 1 356 34 34 ASN HB2 H 2.262 0.012 2 357 34 34 ASN HB3 H 2.554 0.012 2 358 34 34 ASN HD21 H 7.226 0.05 1 359 34 34 ASN HD22 H 6.571 0.05 1 360 34 34 ASN C C 174.079 0.2 1 361 34 34 ASN CA C 52.088 0.029 1 362 34 34 ASN CB C 40.387 0.044 1 363 34 34 ASN N N 116.424 0.063 1 364 34 34 ASN ND2 N 111.092 0.003 1 365 35 35 VAL H H 8.904 0.009 1 366 35 35 VAL HA H 4.159 0.025 1 367 35 35 VAL HB H 2.034 0.006 1 368 35 35 VAL HG1 H 0.603 0.110 1 369 35 35 VAL HG2 H 0.603 0.110 1 370 35 35 VAL C C 173.834 0.2 1 371 35 35 VAL CA C 61.953 0.043 1 372 35 35 VAL CB C 34.432 0.038 1 373 35 35 VAL CG1 C 21.679 0.004 1 374 35 35 VAL CG2 C 21.679 0.004 1 375 35 35 VAL N N 122.778 0.045 1 376 36 36 GLU H H 9.560 0.003 1 377 36 36 GLU HA H 3.819 0.015 1 378 36 36 GLU HB2 H 2.139 0.009 2 379 36 36 GLU HB3 H 2.514 0.010 2 380 36 36 GLU HG2 H 2.168 0.006 2 381 36 36 GLU HG3 H 2.370 0.013 2 382 36 36 GLU C C 173.604 0.2 1 383 36 36 GLU CA C 57.131 0.008 1 384 36 36 GLU CB C 27.464 0.066 1 385 36 36 GLU CG C 36.961 0.110 1 386 36 36 GLU N N 127.014 0.004 1 387 37 37 ARG H H 8.578 0.007 1 388 37 37 ARG HA H 3.792 0.006 1 389 37 37 ARG HB2 H 1.826 0.05 1 390 37 37 ARG HB3 H 1.826 0.05 1 391 37 37 ARG HD2 H 3.231 0.007 1 392 37 37 ARG HD3 H 3.231 0.007 1 393 37 37 ARG HG2 H 1.577 0.05 1 394 37 37 ARG HG3 H 1.577 0.05 1 395 37 37 ARG C C 173.371 0.2 1 396 37 37 ARG CA C 57.952 0.050 1 397 37 37 ARG CB C 27.657 0.2 1 398 37 37 ARG CD C 43.234 0.128 1 399 37 37 ARG N N 108.362 0.065 1 400 38 38 ARG H H 7.696 0.006 1 401 38 38 ARG HA H 4.743 0.012 1 402 38 38 ARG HB2 H 1.927 0.003 1 403 38 38 ARG HB3 H 1.927 0.003 1 404 38 38 ARG HD2 H 3.224 0.011 1 405 38 38 ARG HD3 H 3.224 0.011 1 406 38 38 ARG HG2 H 1.740 0.023 1 407 38 38 ARG HG3 H 1.740 0.023 1 408 38 38 ARG C C 173.513 0.2 1 409 38 38 ARG CA C 54.507 0.2 1 410 38 38 ARG CB C 33.751 0.004 1 411 38 38 ARG CD C 44.067 0.011 1 412 38 38 ARG N N 118.370 0.084 1 413 39 39 ILE H H 8.463 0.002 1 414 39 39 ILE HA H 4.184 0.019 1 415 39 39 ILE HB H 1.769 0.005 1 416 39 39 ILE HD1 H 0.882 0.008 1 417 39 39 ILE HG12 H 1.546 0.005 2 418 39 39 ILE HG13 H 1.296 0.015 2 419 39 39 ILE HG2 H 0.890 0.019 1 420 39 39 ILE C C 175.150 0.2 1 421 39 39 ILE CA C 62.076 0.124 1 422 39 39 ILE CB C 38.864 0.017 1 423 39 39 ILE CD1 C 13.663 0.040 1 424 39 39 ILE CG2 C 17.501 0.2 1 425 39 39 ILE N N 123.604 0.012 1 426 40 40 LEU H H 8.239 0.003 1 427 40 40 LEU HA H 4.259 0.006 1 428 40 40 LEU HB2 H 1.152 0.002 2 429 40 40 LEU HB3 H 1.781 0.05 2 430 40 40 LEU HD1 H 0.744 0.014 1 431 40 40 LEU HD2 H 0.744 0.014 1 432 40 40 LEU HG H 1.037 0.002 1 433 40 40 LEU C C 173.152 0.2 1 434 40 40 LEU CA C 55.305 0.2 1 435 40 40 LEU CB C 43.113 0.050 1 436 40 40 LEU CD1 C 26.594 0.054 1 437 40 40 LEU CD2 C 26.594 0.054 1 438 40 40 LEU N N 129.550 0.017 1 439 41 41 ASP H H 8.992 0.005 1 440 41 41 ASP HA H 4.798 0.012 1 441 41 41 ASP HB2 H 2.761 0.012 2 442 41 41 ASP HB3 H 3.212 0.004 2 443 41 41 ASP C C 173.837 0.2 1 444 41 41 ASP CA C 52.077 0.047 1 445 41 41 ASP CB C 39.454 0.2 1 446 41 41 ASP N N 127.022 0.009 1 447 42 42 LEU H H 7.912 0.006 1 448 42 42 LEU HA H 3.970 0.015 1 449 42 42 LEU HB2 H 1.650 0.011 2 450 42 42 LEU HB3 H 1.965 0.009 2 451 42 42 LEU HD1 H 0.894 0.024 1 452 42 42 LEU HD2 H 0.894 0.024 1 453 42 42 LEU HG H 1.072 0.008 1 454 42 42 LEU C C 176.305 0.2 1 455 42 42 LEU CA C 58.128 0.2 1 456 42 42 LEU CB C 43.043 0.2 1 457 42 42 LEU CG C 26.980 0.2 1 458 42 42 LEU N N 125.064 0.018 1 459 43 43 TYR H H 8.565 0.010 1 460 43 43 TYR HA H 3.728 0.010 1 461 43 43 TYR HB2 H 3.099 0.013 1 462 43 43 TYR HB3 H 3.099 0.013 1 463 43 43 TYR HD1 H 6.822 0.022 3 464 43 43 TYR HD2 H 6.822 0.022 3 465 43 43 TYR HE1 H 6.690 0.05 3 466 43 43 TYR HE2 H 6.690 0.05 3 467 43 43 TYR C C 175.757 0.2 1 468 43 43 TYR CA C 61.774 0.172 1 469 43 43 TYR CB C 38.235 0.050 1 470 43 43 TYR CD1 C 133.065 0.017 3 471 43 43 TYR CD2 C 133.065 0.017 3 472 43 43 TYR N N 117.822 0.032 1 473 44 44 SER H H 8.115 0.008 1 474 44 44 SER HA H 3.854 0.05 1 475 44 44 SER HB2 H 3.692 0.010 1 476 44 44 SER HB3 H 3.692 0.010 1 477 44 44 SER C C 174.080 0.2 1 478 44 44 SER CA C 61.873 0.2 1 479 44 44 SER CB C 64.350 0.2 1 480 44 44 SER N N 116.835 0.022 1 481 45 45 LEU H H 8.401 0.006 1 482 45 45 LEU HA H 4.102 0.005 1 483 45 45 LEU HB2 H 1.648 0.017 2 484 45 45 LEU HB3 H 2.324 0.014 2 485 45 45 LEU HD1 H 1.185 0.021 1 486 45 45 LEU HD2 H 1.185 0.021 1 487 45 45 LEU HG H 1.926 0.013 1 488 45 45 LEU C C 175.081 0.2 1 489 45 45 LEU CA C 58.896 0.043 1 490 45 45 LEU CB C 41.741 0.087 1 491 45 45 LEU CD1 C 24.012 0.001 1 492 45 45 LEU CD2 C 24.012 0.001 1 493 45 45 LEU N N 120.621 0.136 1 494 46 46 SER H H 8.110 0.007 1 495 46 46 SER HA H 4.300 0.05 1 496 46 46 SER HB2 H 4.135 0.004 1 497 46 46 SER HB3 H 4.135 0.004 1 498 46 46 SER C C 175.019 0.2 1 499 46 46 SER CA C 62.610 0.2 1 500 46 46 SER CB C 64.092 0.2 1 501 46 46 SER N N 112.826 0.052 1 502 47 47 LYS H H 7.732 0.005 1 503 47 47 LYS HA H 3.900 0.020 1 504 47 47 LYS HB2 H 1.479 0.006 2 505 47 47 LYS HB3 H 1.657 0.005 2 506 47 47 LYS HD2 H 1.466 0.009 1 507 47 47 LYS HD3 H 1.466 0.009 1 508 47 47 LYS HE2 H 2.790 0.05 2 509 47 47 LYS HE3 H 2.923 0.010 2 510 47 47 LYS HG2 H 1.095 0.012 1 511 47 47 LYS HG3 H 1.095 0.012 1 512 47 47 LYS C C 177.441 0.2 1 513 47 47 LYS CA C 58.575 0.008 1 514 47 47 LYS CB C 32.351 0.052 1 515 47 47 LYS CE C 41.880 0.2 1 516 47 47 LYS N N 121.210 0.036 1 517 48 48 ILE H H 8.672 0.009 1 518 48 48 ILE HA H 3.628 0.020 1 519 48 48 ILE HB H 1.937 0.014 1 520 48 48 ILE HD1 H 0.750 0.014 1 521 48 48 ILE HG12 H 1.148 0.05 2 522 48 48 ILE HG13 H 1.591 0.009 2 523 48 48 ILE HG2 H 0.916 0.016 1 524 48 48 ILE C C 175.861 0.2 1 525 48 48 ILE CA C 64.188 0.081 1 526 48 48 ILE CB C 37.954 0.2 1 527 48 48 ILE CD1 C 13.091 0.112 1 528 48 48 ILE CG2 C 19.787 0.074 1 529 48 48 ILE N N 120.810 0.033 1 530 49 49 VAL H H 8.030 0.008 1 531 49 49 VAL HA H 3.195 0.014 1 532 49 49 VAL HB H 2.101 0.009 1 533 49 49 VAL HG1 H 0.575 0.016 2 534 49 49 VAL HG2 H 0.715 0.012 2 535 49 49 VAL C C 176.513 0.2 1 536 49 49 VAL CA C 66.760 0.084 1 537 49 49 VAL CB C 30.935 0.2 1 538 49 49 VAL CG1 C 19.973 0.020 2 539 49 49 VAL CG2 C 24.500 0.024 2 540 49 49 VAL N N 119.350 0.066 1 541 50 50 VAL H H 7.336 0.019 1 542 50 50 VAL HA H 3.497 0.005 1 543 50 50 VAL HB H 2.216 0.006 1 544 50 50 VAL HG1 H 1.205 0.05 2 545 50 50 VAL HG2 H 0.981 0.009 2 546 50 50 VAL C C 178.745 0.008 1 547 50 50 VAL CA C 67.384 0.036 1 548 50 50 VAL CB C 31.832 0.087 1 549 50 50 VAL N N 118.610 0.107 1 550 51 51 GLU H H 8.318 0.011 1 551 51 51 GLU HA H 3.953 0.019 1 552 51 51 GLU HB2 H 2.114 0.012 1 553 51 51 GLU HB3 H 2.114 0.012 1 554 51 51 GLU HG2 H 2.575 0.012 1 555 51 51 GLU HG3 H 2.575 0.012 1 556 51 51 GLU C C 177.281 0.2 1 557 51 51 GLU CA C 59.668 0.2 1 558 51 51 GLU CB C 30.131 0.2 1 559 51 51 GLU CG C 37.231 0.018 1 560 51 51 GLU N N 122.096 0.020 1 561 52 52 GLU H H 8.065 0.006 1 562 52 52 GLU HA H 4.229 0.012 1 563 52 52 GLU HB2 H 2.096 0.011 1 564 52 52 GLU HB3 H 2.096 0.014 1 565 52 52 GLU HG2 H 1.766 0.006 2 566 52 52 GLU HG3 H 2.352 0.05 2 567 52 52 GLU C C 173.534 0.2 1 568 52 52 GLU CA C 55.547 0.053 1 569 52 52 GLU CB C 28.716 0.2 1 570 52 52 GLU CG C 36.148 0.103 1 571 52 52 GLU N N 114.992 0.055 1 572 53 53 GLY H H 7.459 0.012 1 573 53 53 GLY HA2 H 3.630 0.05 1 574 53 53 GLY HA3 H 3.630 0.021 1 575 53 53 GLY C C 173.214 0.2 1 576 53 53 GLY CA C 44.962 0.045 1 577 53 53 GLY N N 104.909 0.012 1 578 54 54 GLY H H 8.533 0.005 1 579 54 54 GLY HA2 H 3.548 0.05 2 580 54 54 GLY HA3 H 4.521 0.012 2 581 54 54 GLY C C 169.966 0.2 1 582 54 54 GLY CA C 43.988 0.079 1 583 54 54 GLY N N 110.587 0.013 1 584 55 55 TYR H H 8.704 0.014 1 585 55 55 TYR HA H 3.618 0.013 1 586 55 55 TYR HB2 H 3.188 0.016 1 587 55 55 TYR HB3 H 3.188 0.014 1 588 55 55 TYR HD1 H 7.001 0.026 3 589 55 55 TYR HD2 H 7.001 0.026 3 590 55 55 TYR HE1 H 6.827 0.006 3 591 55 55 TYR HE2 H 6.827 0.006 3 592 55 55 TYR C C 174.807 0.2 1 593 55 55 TYR CA C 62.540 0.100 1 594 55 55 TYR CB C 39.669 0.014 1 595 55 55 TYR CD1 C 131.910 0.2 3 596 55 55 TYR CD2 C 131.910 0.2 3 597 55 55 TYR N N 119.168 0.013 1 598 56 56 GLU H H 9.006 0.004 1 599 56 56 GLU HA H 3.638 0.014 1 600 56 56 GLU HB2 H 2.091 0.021 1 601 56 56 GLU HB3 H 2.091 0.021 1 602 56 56 GLU HG2 H 2.499 0.010 1 603 56 56 GLU HG3 H 2.499 0.010 1 604 56 56 GLU C C 177.400 0.2 1 605 56 56 GLU CA C 60.530 0.023 1 606 56 56 GLU CB C 29.168 0.138 1 607 56 56 GLU N N 118.969 0.077 1 608 57 57 ALA H H 8.235 0.008 1 609 57 57 ALA HA H 3.980 0.020 1 610 57 57 ALA HB H 1.304 0.023 1 611 57 57 ALA C C 177.678 0.2 1 612 57 57 ALA CA C 54.910 0.146 1 613 57 57 ALA CB C 18.122 0.019 1 614 57 57 ALA N N 122.860 0.060 1 615 58 58 ILE H H 7.831 0.011 1 616 58 58 ILE HA H 3.189 0.014 1 617 58 58 ILE HB H 0.845 0.013 1 618 58 58 ILE HD1 H 0.135 0.009 1 619 58 58 ILE HG12 H 1.410 0.05 1 620 58 58 ILE HG13 H 1.410 0.05 1 621 58 58 ILE HG2 H -0.974 0.013 1 622 58 58 ILE C C 177.818 0.2 1 623 58 58 ILE CA C 65.074 0.070 1 624 58 58 ILE CB C 38.178 0.069 1 625 58 58 ILE CD1 C 16.241 0.016 1 626 58 58 ILE CG1 C 28.544 0.2 1 627 58 58 ILE CG2 C 14.897 0.008 1 628 58 58 ILE N N 117.418 0.042 1 629 59 59 CYS H H 7.760 0.013 1 630 59 59 CYS HA H 4.203 0.034 1 631 59 59 CYS HB2 H 2.943 0.024 1 632 59 59 CYS HB3 H 2.943 0.024 1 633 59 59 CYS C C 176.357 0.2 1 634 59 59 CYS CA C 63.760 0.024 1 635 59 59 CYS CB C 27.638 0.112 1 636 59 59 CYS N N 115.302 0.027 1 637 60 60 LYS H H 8.350 0.014 1 638 60 60 LYS HA H 3.972 0.011 1 639 60 60 LYS HB2 H 1.867 0.017 1 640 60 60 LYS HB3 H 1.867 0.017 1 641 60 60 LYS HD2 H 1.677 0.05 1 642 60 60 LYS HD3 H 1.677 0.05 1 643 60 60 LYS HE2 H 2.960 0.012 1 644 60 60 LYS HE3 H 2.960 0.012 1 645 60 60 LYS HG2 H 1.462 0.05 1 646 60 60 LYS HG3 H 1.462 0.05 1 647 60 60 LYS C C 176.373 0.2 1 648 60 60 LYS CA C 59.796 0.129 1 649 60 60 LYS CB C 32.560 0.110 1 650 60 60 LYS CE C 41.919 0.2 1 651 60 60 LYS N N 122.343 0.071 1 652 61 61 ASP H H 8.157 0.016 1 653 61 61 ASP HA H 4.616 0.008 1 654 61 61 ASP HB2 H 2.477 0.011 2 655 61 61 ASP HB3 H 2.735 0.017 2 656 61 61 ASP C C 173.246 0.2 1 657 61 61 ASP CA C 54.272 0.2 1 658 61 61 ASP CB C 41.023 0.039 1 659 61 61 ASP N N 116.173 0.047 1 660 62 62 ARG H H 7.655 0.007 1 661 62 62 ARG HA H 4.149 0.010 1 662 62 62 ARG HB2 H 1.966 0.007 2 663 62 62 ARG HB3 H 2.219 0.013 2 664 62 62 ARG HD2 H 3.293 0.020 1 665 62 62 ARG HD3 H 3.293 0.020 1 666 62 62 ARG HG2 H 1.698 0.05 1 667 62 62 ARG HG3 H 1.698 0.05 1 668 62 62 ARG C C 175.891 0.2 1 669 62 62 ARG CA C 57.381 0.2 1 670 62 62 ARG CB C 26.538 0.053 1 671 62 62 ARG CD C 43.812 0.072 1 672 62 62 ARG N N 117.213 0.014 1 673 63 63 ARG H H 8.302 0.013 1 674 63 63 ARG HA H 4.240 0.019 1 675 63 63 ARG HB2 H 2.069 0.007 1 676 63 63 ARG HB3 H 2.069 0.007 1 677 63 63 ARG HD2 H 2.295 0.013 1 678 63 63 ARG HD3 H 2.295 0.013 1 679 63 63 ARG C C 175.775 0.2 1 680 63 63 ARG CA C 55.718 0.007 1 681 63 63 ARG CD C 36.359 0.2 1 682 63 63 ARG N N 116.292 0.068 1 683 64 64 TRP H H 8.161 0.013 1 684 64 64 TRP HA H 3.836 0.010 1 685 64 64 TRP HB2 H 3.184 0.023 1 686 64 64 TRP HB3 H 3.184 0.004 1 687 64 64 TRP HD1 H 7.450 0.004 1 688 64 64 TRP HE1 H 9.446 0.002 1 689 64 64 TRP HE3 H 7.411 0.013 1 690 64 64 TRP HH2 H 6.603 0.010 1 691 64 64 TRP HZ2 H 7.276 0.013 1 692 64 64 TRP HZ3 H 6.647 0.003 1 693 64 64 TRP C C 176.862 0.2 1 694 64 64 TRP CA C 62.036 0.016 1 695 64 64 TRP CB C 27.028 0.126 1 696 64 64 TRP CD1 C 125.767 0.021 1 697 64 64 TRP CE3 C 120.260 0.059 1 698 64 64 TRP CH2 C 123.638 0.012 1 699 64 64 TRP CZ2 C 113.354 0.042 1 700 64 64 TRP CZ3 C 121.140 0.011 1 701 64 64 TRP N N 121.486 0.154 1 702 64 64 TRP NE1 N 128.839 0.018 1 703 65 65 ALA H H 8.954 0.008 1 704 65 65 ALA HA H 4.290 0.05 1 705 65 65 ALA HB H 1.532 0.016 1 706 65 65 ALA C C 178.986 0.2 1 707 65 65 ALA CA C 55.314 0.2 1 708 65 65 ALA CB C 18.119 0.069 1 709 65 65 ALA N N 121.559 0.020 1 710 66 66 ARG H H 7.473 0.010 1 711 66 66 ARG HA H 4.221 0.011 1 712 66 66 ARG HB2 H 2.012 0.047 1 713 66 66 ARG HB3 H 2.012 0.047 1 714 66 66 ARG HD2 H 3.091 0.05 2 715 66 66 ARG HD3 H 3.363 0.05 2 716 66 66 ARG HG2 H 1.737 0.05 1 717 66 66 ARG HG3 H 1.737 0.05 1 718 66 66 ARG C C 176.670 0.2 1 719 66 66 ARG CA C 57.871 0.078 1 720 66 66 ARG CB C 29.097 0.127 1 721 66 66 ARG N N 119.915 0.060 1 722 67 67 VAL H H 7.134 0.005 1 723 67 67 VAL HA H 3.304 0.015 1 724 67 67 VAL HB H 2.570 0.020 1 725 67 67 VAL HG1 H 0.536 0.011 2 726 67 67 VAL HG2 H 0.968 0.020 2 727 67 67 VAL C C 175.341 0.2 1 728 67 67 VAL CA C 66.722 0.094 1 729 67 67 VAL CB C 31.108 0.037 1 730 67 67 VAL CG1 C 22.222 0.085 2 731 67 67 VAL CG2 C 21.086 0.044 2 732 67 67 VAL N N 119.970 0.013 1 733 68 68 ALA H H 7.745 0.004 1 734 68 68 ALA HA H 4.076 0.025 1 735 68 68 ALA HB H 1.446 0.010 1 736 68 68 ALA C C 177.358 0.2 1 737 68 68 ALA CA C 55.607 0.061 1 738 68 68 ALA CB C 18.061 0.025 1 739 68 68 ALA N N 118.239 0.019 1 740 69 69 GLN H H 7.979 0.004 1 741 69 69 GLN HA H 4.310 0.031 1 742 69 69 GLN HB2 H 2.293 0.05 1 743 69 69 GLN HB3 H 2.293 0.05 1 744 69 69 GLN HE21 H 7.540 0.05 1 745 69 69 GLN HE22 H 6.860 0.05 1 746 69 69 GLN HG2 H 2.577 0.015 1 747 69 69 GLN HG3 H 2.577 0.007 1 748 69 69 GLN C C 179.370 0.2 1 749 69 69 GLN CA C 59.307 0.005 1 750 69 69 GLN CB C 29.257 0.2 1 751 69 69 GLN CG C 34.035 0.051 1 752 69 69 GLN N N 118.484 0.033 1 753 69 69 GLN NE2 N 112.624 0.006 1 754 70 70 ARG H H 8.374 0.010 1 755 70 70 ARG HA H 4.148 0.05 1 756 70 70 ARG HB2 H 1.989 0.010 1 757 70 70 ARG HB3 H 1.989 0.010 1 758 70 70 ARG HD2 H 2.963 0.005 2 759 70 70 ARG HD3 H 3.232 0.011 2 760 70 70 ARG HG2 H 1.644 0.007 1 761 70 70 ARG HG3 H 1.644 0.007 1 762 70 70 ARG C C 175.850 0.2 1 763 70 70 ARG CA C 58.957 0.2 1 764 70 70 ARG CB C 29.799 0.012 1 765 70 70 ARG CD C 43.019 0.113 1 766 70 70 ARG N N 120.309 0.031 1 767 71 71 LEU H H 7.413 0.008 1 768 71 71 LEU HA H 4.341 0.05 1 769 71 71 LEU HB2 H 1.893 0.009 1 770 71 71 LEU HB3 H 1.893 0.009 1 771 71 71 LEU HD1 H 1.059 0.011 2 772 71 71 LEU HD2 H 0.916 0.013 2 773 71 71 LEU HG H 1.769 0.05 1 774 71 71 LEU C C 173.391 0.2 1 775 71 71 LEU CA C 54.911 0.2 1 776 71 71 LEU CB C 42.693 0.002 1 777 71 71 LEU N N 118.841 0.036 1 778 72 72 ASN H H 8.038 0.005 1 779 72 72 ASN HA H 4.394 0.003 1 780 72 72 ASN HB2 H 2.779 0.003 2 781 72 72 ASN HB3 H 3.024 0.004 2 782 72 72 ASN HD21 H 6.710 0.003 1 783 72 72 ASN HD22 H 6.710 0.003 1 784 72 72 ASN C C 173.042 0.2 1 785 72 72 ASN CB C 36.412 0.048 1 786 72 72 ASN N N 112.919 0.022 1 787 72 72 ASN ND2 N 111.533 0.031 1 788 73 73 TYR H H 7.874 0.005 1 789 73 73 TYR HA H 4.868 0.006 1 790 73 73 TYR HB2 H 2.573 0.009 2 791 73 73 TYR HB3 H 3.053 0.019 2 792 73 73 TYR HD1 H 7.185 0.002 3 793 73 73 TYR HD2 H 7.185 0.002 3 794 73 73 TYR HE1 H 6.793 0.017 3 795 73 73 TYR HE2 H 6.793 0.017 3 796 73 73 TYR C C 172.194 0.2 1 797 73 73 TYR CA C 57.105 0.037 1 798 73 73 TYR CB C 37.918 0.006 1 799 73 73 TYR N N 117.432 0.032 1 800 74 74 PRO HB2 H 2.440 0.05 1 801 74 74 PRO HB3 H 2.440 0.05 1 802 74 74 PRO HD2 H 4.081 0.006 1 803 74 74 PRO HD3 H 4.081 0.006 1 804 74 74 PRO HG2 H 2.155 0.013 1 805 74 74 PRO HG3 H 2.155 0.013 1 806 74 74 PRO CD C 50.645 0.020 1 807 75 75 PRO HA H 4.626 0.005 1 808 75 75 PRO HB2 H 2.074 0.002 2 809 75 75 PRO HB3 H 2.258 0.05 2 810 75 75 PRO HD2 H 3.748 0.014 1 811 75 75 PRO HD3 H 3.748 0.014 1 812 75 75 PRO C C 175.728 0.2 1 813 75 75 PRO CA C 62.502 0.064 1 814 75 75 PRO CB C 32.339 0.2 1 815 76 76 GLY H H 8.369 0.003 1 816 76 76 GLY HA2 H 4.057 0.05 2 817 76 76 GLY HA3 H 4.556 0.05 2 818 76 76 GLY C C 173.248 0.2 1 819 76 76 GLY CA C 46.180 0.016 1 820 76 76 GLY N N 106.185 0.046 1 821 77 77 LYS H H 8.632 0.014 1 822 77 77 LYS HA H 4.433 0.05 1 823 77 77 LYS HB2 H 1.574 0.05 2 824 77 77 LYS HB3 H 2.002 0.05 2 825 77 77 LYS HD2 H 1.666 0.008 1 826 77 77 LYS HD3 H 1.666 0.008 1 827 77 77 LYS HE2 H 2.999 0.001 1 828 77 77 LYS HE3 H 2.999 0.001 1 829 77 77 LYS HG2 H 1.441 0.05 1 830 77 77 LYS HG3 H 1.441 0.05 1 831 77 77 LYS C C 174.924 0.2 1 832 77 77 LYS CA C 56.453 0.2 1 833 77 77 LYS CB C 33.170 0.2 1 834 77 77 LYS CE C 42.044 0.020 1 835 77 77 LYS N N 119.592 0.014 1 836 78 78 ASN H H 8.865 0.004 1 837 78 78 ASN HA H 4.654 0.008 1 838 78 78 ASN HB2 H 2.739 0.002 2 839 78 78 ASN HB3 H 3.078 0.006 2 840 78 78 ASN HD21 H 7.626 0.05 1 841 78 78 ASN HD22 H 6.959 0.05 1 842 78 78 ASN C C 174.869 0.2 1 843 78 78 ASN CA C 54.117 0.119 1 844 78 78 ASN CB C 37.841 0.018 1 845 78 78 ASN N N 116.880 0.014 1 846 78 78 ASN ND2 N 113.200 0.004 1 847 79 79 ILE H H 8.008 0.006 1 848 79 79 ILE HA H 3.718 0.009 1 849 79 79 ILE HB H 1.764 0.012 1 850 79 79 ILE HD1 H 0.786 0.006 1 851 79 79 ILE HG12 H 1.425 0.013 1 852 79 79 ILE HG13 H 1.425 0.05 1 853 79 79 ILE HG2 H 0.530 0.010 1 854 79 79 ILE C C 175.921 0.2 1 855 79 79 ILE CA C 63.618 0.025 1 856 79 79 ILE CB C 37.158 0.020 1 857 79 79 ILE CG2 C 17.980 0.015 1 858 79 79 ILE N N 119.688 0.025 1 859 80 80 GLY H H 9.062 0.005 1 860 80 80 GLY HA2 H 3.739 0.013 1 861 80 80 GLY HA3 H 3.739 0.070 1 862 80 80 GLY C C 173.185 0.2 1 863 80 80 GLY CA C 48.166 0.102 1 864 80 80 GLY N N 110.338 0.052 1 865 81 81 SER H H 7.460 0.010 1 866 81 81 SER HA H 3.904 0.016 1 867 81 81 SER HB2 H 3.815 0.019 1 868 81 81 SER HB3 H 3.815 0.019 1 869 81 81 SER C C 174.999 0.2 1 870 81 81 SER CA C 61.138 0.036 1 871 81 81 SER CB C 62.740 0.120 1 872 81 81 SER N N 115.348 0.011 1 873 82 82 LEU H H 7.367 0.007 1 874 82 82 LEU HA H 3.946 0.012 1 875 82 82 LEU HB2 H 1.611 0.005 2 876 82 82 LEU HB3 H 1.797 0.008 2 877 82 82 LEU HD1 H 0.878 0.018 1 878 82 82 LEU HD2 H 0.878 0.018 1 879 82 82 LEU C C 176.969 0.2 1 880 82 82 LEU CA C 57.504 0.019 1 881 82 82 LEU CB C 42.185 0.042 1 882 82 82 LEU N N 124.267 0.017 1 883 83 83 LEU H H 8.330 0.005 1 884 83 83 LEU HA H 3.924 0.022 1 885 83 83 LEU HB2 H 1.413 0.017 2 886 83 83 LEU HB3 H 2.196 0.021 2 887 83 83 LEU HD1 H 1.008 0.05 2 888 83 83 LEU HD2 H 0.869 0.016 2 889 83 83 LEU C C 176.303 0.2 1 890 83 83 LEU CA C 58.067 0.087 1 891 83 83 LEU CB C 41.061 0.029 1 892 83 83 LEU N N 117.452 0.024 1 893 84 84 ARG H H 7.651 0.006 1 894 84 84 ARG HA H 2.230 0.017 1 895 84 84 ARG HB2 H 1.209 0.033 1 896 84 84 ARG HB3 H 1.209 0.033 1 897 84 84 ARG HD2 H 2.700 0.009 1 898 84 84 ARG HD3 H 2.700 0.009 1 899 84 84 ARG HG2 H 0.743 0.002 2 900 84 84 ARG HG3 H 1.083 0.015 2 901 84 84 ARG C C 175.902 0.2 1 902 84 84 ARG CA C 59.112 0.065 1 903 84 84 ARG CB C 28.579 0.135 1 904 84 84 ARG CD C 43.838 0.2 1 905 84 84 ARG N N 119.586 0.020 1 906 85 85 SER H H 7.291 0.010 1 907 85 85 SER HA H 4.189 0.010 1 908 85 85 SER HB2 H 3.757 0.005 1 909 85 85 SER HB3 H 3.757 0.005 1 910 85 85 SER C C 175.546 0.2 1 911 85 85 SER CA C 61.376 0.132 1 912 85 85 SER CB C 62.805 0.089 1 913 85 85 SER N N 112.921 0.022 1 914 86 86 HIS H H 8.156 0.008 1 915 86 86 HIS HA H 4.782 0.015 1 916 86 86 HIS HB2 H 2.699 0.010 2 917 86 86 HIS HB3 H 2.927 0.009 2 918 86 86 HIS HD2 H 6.341 0.006 1 919 86 86 HIS HE1 H 7.733 0.002 1 920 86 86 HIS C C 176.851 0.2 1 921 86 86 HIS CA C 58.898 0.081 1 922 86 86 HIS CB C 31.110 0.050 1 923 86 86 HIS CD2 C 117.177 0.021 1 924 86 86 HIS CE1 C 139.302 0.014 1 925 86 86 HIS N N 119.258 0.057 1 926 87 87 TYR H H 9.180 0.013 1 927 87 87 TYR HA H 3.913 0.010 1 928 87 87 TYR HB2 H 3.480 0.023 1 929 87 87 TYR HB3 H 3.480 0.010 1 930 87 87 TYR HD1 H 6.943 0.032 3 931 87 87 TYR HD2 H 6.943 0.032 3 932 87 87 TYR HE1 H 6.792 0.018 3 933 87 87 TYR HE2 H 6.792 0.018 3 934 87 87 TYR C C 176.841 0.2 1 935 87 87 TYR CA C 63.526 0.101 1 936 87 87 TYR CB C 39.431 0.005 1 937 87 87 TYR CD1 C 133.665 0.2 3 938 87 87 TYR CD2 C 133.665 0.2 3 939 87 87 TYR N N 120.625 0.005 1 940 88 88 GLU H H 9.028 0.007 1 941 88 88 GLU HA H 3.682 0.004 1 942 88 88 GLU HB2 H 2.053 0.05 2 943 88 88 GLU HB3 H 2.454 0.001 2 944 88 88 GLU HG2 H 2.261 0.05 2 945 88 88 GLU HG3 H 2.652 0.018 2 946 88 88 GLU C C 175.833 0.2 1 947 88 88 GLU CA C 59.730 0.148 1 948 88 88 GLU CB C 30.009 0.2 1 949 88 88 GLU CG C 37.021 0.202 1 950 88 88 GLU N N 119.531 0.080 1 951 89 89 ARG H H 8.052 0.025 1 952 89 89 ARG HA H 4.292 0.009 1 953 89 89 ARG HB2 H 1.956 0.001 1 954 89 89 ARG HB3 H 1.956 0.001 1 955 89 89 ARG HD2 H 3.175 0.05 1 956 89 89 ARG HD3 H 3.175 0.05 1 957 89 89 ARG HG2 H 1.629 0.029 1 958 89 89 ARG HG3 H 1.629 0.029 1 959 89 89 ARG C C 176.045 0.2 1 960 89 89 ARG CA C 58.538 0.017 1 961 89 89 ARG CB C 31.841 0.018 1 962 89 89 ARG CD C 43.403 0.2 1 963 89 89 ARG N N 114.741 0.097 1 964 90 90 ILE H H 8.141 0.003 1 965 90 90 ILE HA H 4.296 0.018 1 966 90 90 ILE HB H 1.862 0.004 1 967 90 90 ILE HD1 H 0.698 0.009 1 968 90 90 ILE HG2 H 0.912 0.017 1 969 90 90 ILE C C 174.461 0.2 1 970 90 90 ILE CA C 63.649 0.108 1 971 90 90 ILE CB C 40.626 0.010 1 972 90 90 ILE CG2 C 18.796 0.014 1 973 90 90 ILE N N 113.421 0.030 1 974 91 91 VAL H H 7.350 0.006 1 975 91 91 VAL HA H 4.144 0.009 1 976 91 91 VAL HB H 1.459 0.018 1 977 91 91 VAL HG1 H 1.059 0.023 1 978 91 91 VAL HG2 H 1.059 0.023 1 979 91 91 VAL C C 175.422 0.2 1 980 91 91 VAL CA C 65.042 0.094 1 981 91 91 VAL CB C 33.215 0.003 1 982 91 91 VAL N N 118.215 0.007 1 983 92 92 TYR H H 8.565 0.006 1 984 92 92 TYR HA H 4.217 0.007 1 985 92 92 TYR HB2 H 3.214 0.020 1 986 92 92 TYR HB3 H 3.214 0.020 1 987 92 92 TYR HD1 H 6.982 0.009 3 988 92 92 TYR HD2 H 6.982 0.009 3 989 92 92 TYR C C 171.495 0.2 1 990 92 92 TYR CA C 61.558 0.055 1 991 92 92 TYR CB C 36.757 0.008 1 992 92 92 TYR N N 121.370 0.038 1 993 93 93 PRO HA H 4.136 0.020 1 994 93 93 PRO HB2 H 2.582 0.004 1 995 93 93 PRO HB3 H 2.582 0.05 1 996 93 93 PRO HG2 H 0.952 0.05 2 997 93 93 PRO HG3 H 1.102 0.05 2 998 93 93 PRO C C 177.077 0.2 1 999 93 93 PRO CA C 66.037 0.119 1 1000 93 93 PRO CB C 31.482 0.2 1 1001 94 94 TYR H H 6.517 0.004 1 1002 94 94 TYR HA H 2.798 0.005 1 1003 94 94 TYR HB2 H 2.359 0.005 2 1004 94 94 TYR HB3 H 3.016 0.004 2 1005 94 94 TYR HD1 H 6.560 0.038 3 1006 94 94 TYR HD2 H 6.560 0.038 3 1007 94 94 TYR HE1 H 6.869 0.002 3 1008 94 94 TYR HE2 H 6.869 0.002 3 1009 94 94 TYR C C 174.985 0.2 1 1010 94 94 TYR CA C 59.356 0.095 1 1011 94 94 TYR CB C 37.987 0.161 1 1012 94 94 TYR CD1 C 132.817 0.040 3 1013 94 94 TYR CD2 C 132.817 0.040 3 1014 94 94 TYR N N 115.987 0.018 1 1015 95 95 GLU H H 8.205 0.006 1 1016 95 95 GLU HA H 3.682 0.004 1 1017 95 95 GLU HB2 H 1.967 0.012 2 1018 95 95 GLU HB3 H 2.108 0.009 2 1019 95 95 GLU HG2 H 2.367 0.010 2 1020 95 95 GLU HG3 H 2.500 0.006 2 1021 95 95 GLU C C 178.530 0.2 1 1022 95 95 GLU CA C 58.910 0.029 1 1023 95 95 GLU CB C 29.187 0.2 1 1024 95 95 GLU N N 119.946 0.019 1 1025 96 96 MET H H 8.248 0.004 1 1026 96 96 MET HA H 4.172 0.011 1 1027 96 96 MET HB2 H 1.713 0.05 2 1028 96 96 MET HB3 H 1.801 0.025 2 1029 96 96 MET HE H 1.856 0.05 1 1030 96 96 MET C C 176.874 0.2 1 1031 96 96 MET CA C 57.159 0.006 1 1032 96 96 MET CB C 31.829 0.2 1 1033 96 96 MET CE C 17.304 0.2 1 1034 96 96 MET N N 117.570 0.011 1 1035 97 97 TYR H H 7.445 0.006 1 1036 97 97 TYR HA H 4.248 0.021 1 1037 97 97 TYR HB2 H 2.837 0.05 2 1038 97 97 TYR HB3 H 3.103 0.006 2 1039 97 97 TYR HD1 H 7.050 0.006 3 1040 97 97 TYR HD2 H 7.050 0.006 3 1041 97 97 TYR HE1 H 6.880 0.05 3 1042 97 97 TYR HE2 H 6.880 0.05 3 1043 97 97 TYR C C 176.476 0.2 1 1044 97 97 TYR CA C 60.470 0.014 1 1045 97 97 TYR CB C 38.612 0.2 1 1046 97 97 TYR CD1 C 133.631 0.046 3 1047 97 97 TYR CD2 C 133.631 0.046 3 1048 97 97 TYR N N 122.246 0.017 1 1049 98 98 GLN H H 8.087 0.009 1 1050 98 98 GLN HA H 3.793 0.006 1 1051 98 98 GLN HB2 H 1.830 0.003 1 1052 98 98 GLN HB3 H 1.830 0.003 1 1053 98 98 GLN HE21 H 7.813 0.05 1 1054 98 98 GLN HE22 H 6.954 0.05 1 1055 98 98 GLN HG2 H 1.875 0.05 2 1056 98 98 GLN HG3 H 1.972 0.05 2 1057 98 98 GLN C C 175.549 0.2 1 1058 98 98 GLN CA C 57.365 0.131 1 1059 98 98 GLN CB C 28.901 0.093 1 1060 98 98 GLN CG C 33.829 0.2 1 1061 98 98 GLN N N 118.769 0.041 1 1062 98 98 GLN NE2 N 112.319 0.008 1 1063 99 99 SER H H 7.724 0.007 1 1064 99 99 SER HA H 4.293 0.023 1 1065 99 99 SER HB2 H 3.966 0.05 1 1066 99 99 SER HB3 H 3.966 0.05 1 1067 99 99 SER C C 173.696 0.2 1 1068 99 99 SER CA C 59.566 0.2 1 1069 99 99 SER CB C 63.847 0.2 1 1070 99 99 SER N N 113.257 0.015 1 1071 100 100 GLY H H 7.751 0.005 1 1072 100 100 GLY HA2 H 3.813 0.012 2 1073 100 100 GLY HA3 H 3.934 0.092 2 1074 100 100 GLY C C 172.643 0.2 1 1075 100 100 GLY CA C 45.570 0.112 1 1076 100 100 GLY N N 109.750 0.005 1 1077 101 101 ALA H H 7.824 0.002 1 1078 101 101 ALA HA H 4.221 0.013 1 1079 101 101 ALA HB H 1.283 0.005 1 1080 101 101 ALA C C 175.639 0.2 1 1081 101 101 ALA CA C 52.745 0.092 1 1082 101 101 ALA CB C 19.437 0.140 1 1083 101 101 ALA N N 123.241 0.007 1 1084 102 102 ASN H H 8.191 0.008 1 1085 102 102 ASN HA H 4.658 0.021 1 1086 102 102 ASN HB2 H 2.679 0.05 2 1087 102 102 ASN HB3 H 2.841 0.05 2 1088 102 102 ASN HD21 H 7.590 0.05 1 1089 102 102 ASN HD22 H 6.879 0.05 1 1090 102 102 ASN C C 173.337 0.2 1 1091 102 102 ASN CA C 53.374 0.002 1 1092 102 102 ASN CB C 38.819 0.2 1 1093 102 102 ASN N N 116.572 0.034 1 1094 102 102 ASN ND2 N 112.382 0.013 1 1095 103 103 LEU H H 8.065 0.002 1 1096 103 103 LEU HA H 4.363 0.016 1 1097 103 103 LEU HB2 H 1.642 0.002 1 1098 103 103 LEU HB3 H 1.642 0.002 1 1099 103 103 LEU HD1 H 0.913 0.008 2 1100 103 103 LEU HD2 H 0.867 0.05 2 1101 103 103 LEU C C 175.637 0.2 1 1102 103 103 LEU CA C 55.292 0.056 1 1103 103 103 LEU CB C 42.433 0.080 1 1104 103 103 LEU N N 122.074 0.029 1 1105 104 104 VAL H H 8.055 0.005 1 1106 104 104 VAL HA H 4.131 0.011 1 1107 104 104 VAL HB H 2.116 0.005 1 1108 104 104 VAL HG1 H 0.935 0.014 1 1109 104 104 VAL HG2 H 0.935 0.014 1 1110 104 104 VAL C C 174.364 0.2 1 1111 104 104 VAL CA C 62.552 0.049 1 1112 104 104 VAL CB C 32.766 0.043 1 1113 104 104 VAL N N 120.606 0.106 1 1114 105 105 CYS H H 8.392 0.017 1 1115 105 105 CYS HA H 4.535 0.010 1 1116 105 105 CYS HB2 H 2.913 0.004 1 1117 105 105 CYS HB3 H 2.913 0.004 1 1118 105 105 CYS C C 172.593 0.2 1 1119 105 105 CYS CA C 58.449 0.067 1 1120 105 105 CYS CB C 27.952 0.088 1 1121 105 105 CYS N N 122.791 0.051 1 1122 106 106 ASN H H 8.575 0.014 1 1123 106 106 ASN HA H 4.843 0.002 1 1124 106 106 ASN HB2 H 2.786 0.05 2 1125 106 106 ASN HB3 H 2.909 0.05 2 1126 106 106 ASN HD21 H 7.592 0.05 1 1127 106 106 ASN HD22 H 6.837 0.05 1 1128 106 106 ASN C C 173.594 0.2 1 1129 106 106 ASN CA C 53.337 0.080 1 1130 106 106 ASN CB C 39.088 0.2 1 1131 106 106 ASN N N 122.001 0.036 1 1132 106 106 ASN ND2 N 112.141 0.022 1 1133 107 107 THR H H 8.090 0.015 1 1134 107 107 THR HA H 4.348 0.017 1 1135 107 107 THR HB H 4.250 0.003 1 1136 107 107 THR HG2 H 1.215 0.005 1 1137 107 107 THR C C 172.516 0.2 1 1138 107 107 THR CA C 61.803 0.081 1 1139 107 107 THR CB C 69.812 0.124 1 1140 107 107 THR CG2 C 21.795 0.2 1 1141 107 107 THR N N 114.374 0.061 1 1142 108 108 ARG H H 8.322 0.001 1 1143 108 108 ARG HA H 4.634 0.015 1 1144 108 108 ARG HB2 H 1.777 0.001 1 1145 108 108 ARG HB3 H 1.777 0.001 1 1146 108 108 ARG HD2 H 3.231 0.05 1 1147 108 108 ARG HD3 H 3.231 0.05 1 1148 108 108 ARG HG2 H 1.667 0.05 1 1149 108 108 ARG HG3 H 1.667 0.05 1 1150 108 108 ARG C C 172.608 0.2 1 1151 108 108 ARG CA C 54.026 0.048 1 1152 108 108 ARG CB C 30.246 0.013 1 1153 108 108 ARG CD C 43.209 0.2 1 1154 108 108 ARG N N 124.017 0.034 1 1155 109 109 PRO HA H 4.354 0.007 1 1156 109 109 PRO HB2 H 1.720 0.004 2 1157 109 109 PRO HB3 H 2.162 0.006 2 1158 109 109 PRO HD2 H 3.716 0.007 1 1159 109 109 PRO HD3 H 3.716 0.002 1 1160 109 109 PRO HG2 H 1.850 0.006 1 1161 109 109 PRO HG3 H 1.850 0.006 1 1162 109 109 PRO C C 174.978 0.2 1 1163 109 109 PRO CA C 63.396 0.048 1 1164 109 109 PRO CB C 32.046 0.001 1 1165 109 109 PRO CD C 50.514 0.011 1 1166 110 110 PHE H H 8.123 0.002 1 1167 110 110 PHE HA H 4.619 0.005 1 1168 110 110 PHE HB2 H 3.180 0.003 2 1169 110 110 PHE HB3 H 3.055 0.012 2 1170 110 110 PHE HD1 H 7.281 0.001 3 1171 110 110 PHE HD2 H 7.281 0.001 3 1172 110 110 PHE C C 173.856 0.2 1 1173 110 110 PHE CA C 57.353 0.2 1 1174 110 110 PHE CB C 39.364 0.081 1 1175 110 110 PHE CD1 C 131.458 0.2 3 1176 110 110 PHE CD2 C 131.458 0.2 3 1177 110 110 PHE N N 119.265 0.078 1 1178 111 111 ASP H H 8.161 0.004 1 1179 111 111 ASP HA H 4.613 0.007 1 1180 111 111 ASP HB2 H 2.575 0.05 2 1181 111 111 ASP HB3 H 2.720 0.008 2 1182 111 111 ASP C C 174.114 0.2 1 1183 111 111 ASP CA C 54.350 0.015 1 1184 111 111 ASP CB C 41.413 0.2 1 1185 111 111 ASP N N 121.764 0.056 1 1186 112 112 ASN H H 8.307 0.001 1 1187 112 112 ASN HA H 4.662 0.015 1 1188 112 112 ASN HB2 H 2.735 0.05 2 1189 112 112 ASN HB3 H 2.885 0.05 2 1190 112 112 ASN HD21 H 7.601 0.05 1 1191 112 112 ASN HD22 H 6.912 0.05 1 1192 112 112 ASN C C 173.595 0.2 1 1193 112 112 ASN CA C 53.486 0.2 1 1194 112 112 ASN CB C 39.225 0.2 1 1195 112 112 ASN N N 119.154 0.022 1 1196 112 112 ASN ND2 N 112.824 0.001 1 1197 113 113 GLU H H 8.404 0.004 1 1198 113 113 GLU HA H 4.264 0.015 1 1199 113 113 GLU HB2 H 1.960 0.010 2 1200 113 113 GLU HB3 H 2.087 0.019 2 1201 113 113 GLU HG2 H 2.268 0.007 1 1202 113 113 GLU HG3 H 2.268 0.007 1 1203 113 113 GLU C C 174.886 0.2 1 1204 113 113 GLU CA C 56.681 0.080 1 1205 113 113 GLU CB C 30.403 0.2 1 1206 113 113 GLU CG C 36.536 0.2 1 1207 113 113 GLU N N 120.943 0.011 1 1208 114 114 GLU H H 8.388 0.004 1 1209 114 114 GLU HA H 4.262 0.006 1 1210 114 114 GLU HB2 H 2.011 0.05 1 1211 114 114 GLU HB3 H 2.011 0.05 1 1212 114 114 GLU HG2 H 2.271 0.05 1 1213 114 114 GLU HG3 H 2.271 0.05 1 1214 114 114 GLU C C 174.819 0.2 1 1215 114 114 GLU CA C 56.769 0.2 1 1216 114 114 GLU CB C 30.125 0.2 1 1217 114 114 GLU CG C 36.439 0.2 1 1218 114 114 GLU N N 121.869 0.070 1 1219 115 115 LYS H H 8.236 0.005 1 1220 115 115 LYS HA H 4.347 0.005 1 1221 115 115 LYS HB2 H 1.832 0.009 1 1222 115 115 LYS HB3 H 1.832 0.009 1 1223 115 115 LYS HD2 H 1.689 0.008 1 1224 115 115 LYS HD3 H 1.689 0.008 1 1225 115 115 LYS HE2 H 3.011 0.014 1 1226 115 115 LYS HE3 H 3.011 0.014 1 1227 115 115 LYS HG2 H 1.443 0.006 1 1228 115 115 LYS HG3 H 1.443 0.006 1 1229 115 115 LYS C C 174.633 0.2 1 1230 115 115 LYS CA C 56.426 0.101 1 1231 115 115 LYS CB C 33.277 0.045 1 1232 115 115 LYS CD C 28.978 0.2 1 1233 115 115 LYS CE C 41.919 0.2 1 1234 115 115 LYS CG C 24.605 0.2 1 1235 115 115 LYS N N 121.997 0.023 1 1236 116 116 ASP H H 8.386 0.004 1 1237 116 116 ASP HA H 4.600 0.014 1 1238 116 116 ASP HB2 H 2.618 0.05 2 1239 116 116 ASP HB3 H 2.762 0.05 2 1240 116 116 ASP C C 173.448 0.2 1 1241 116 116 ASP CA C 54.773 0.2 1 1242 116 116 ASP CB C 41.029 0.016 1 1243 116 116 ASP N N 121.057 0.042 1 1244 117 117 LYS H H 7.739 0.008 1 1245 117 117 LYS HA H 4.158 0.006 1 1246 117 117 LYS HB2 H 1.727 0.05 2 1247 117 117 LYS HB3 H 1.835 0.05 2 1248 117 117 LYS HD2 H 1.688 0.05 1 1249 117 117 LYS HD3 H 1.688 0.05 1 1250 117 117 LYS HE2 H 3.014 0.05 1 1251 117 117 LYS HE3 H 3.014 0.05 1 1252 117 117 LYS HG2 H 1.403 0.05 1 1253 117 117 LYS HG3 H 1.403 0.05 1 1254 117 117 LYS C C 179.650 0.2 1 1255 117 117 LYS CA C 57.706 0.2 1 1256 117 117 LYS CB C 33.232 0.2 1 1257 117 117 LYS CD C 28.978 0.2 1 1258 117 117 LYS CE C 41.919 0.2 1 1259 117 117 LYS CG C 24.605 0.2 1 1260 117 117 LYS N N 125.656 0.015 1 stop_ save_