data_16872 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mcm10 C-terminal DNA binding domain ; _BMRB_accession_number 16872 _BMRB_flat_file_name bmr16872.str _Entry_type original _Submission_date 2010-04-15 _Accession_date 2010-04-15 _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 Robertson Patrick D. . 2 Chagot Benjamin . . 3 Chazin Walter J. . 4 Eichman Brandt F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 577 "13C chemical shifts" 282 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-08-12 update BMRB 'Complete entry citation' 2010-05-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of the C-terminal DNA binding domain of Mcm10 reveals a conserved MCM motif.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20489205 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Robertson Patrick D. . 2 Chagot Benjamin . . 3 Chazin Walter J. . 4 Eichman Brandt F. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 285 _Journal_issue 30 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 22942 _Page_last 22949 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Mcm10 C-terminal DNA binding domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Mcm10 $Mcm10 'ZINC ION 1' $ZN 'ZINC ION 2' $ZN 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_Mcm10 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Mcm10 _Molecular_mass 10596.545 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; GPMGMQSIREQSCRVVTCKT CKYTHFKPKETCVSENHDFH WHNGVKRFFKCPCGNRTISL DRLPKKHCSTCGLFKWERVG MLKEKTGPKLGG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 MET 4 GLY 5 MET 6 GLN 7 SER 8 ILE 9 ARG 10 GLU 11 GLN 12 SER 13 CYS 14 ARG 15 VAL 16 VAL 17 THR 18 CYS 19 LYS 20 THR 21 CYS 22 LYS 23 TYR 24 THR 25 HIS 26 PHE 27 LYS 28 PRO 29 LYS 30 GLU 31 THR 32 CYS 33 VAL 34 SER 35 GLU 36 ASN 37 HIS 38 ASP 39 PHE 40 HIS 41 TRP 42 HIS 43 ASN 44 GLY 45 VAL 46 LYS 47 ARG 48 PHE 49 PHE 50 LYS 51 CYS 52 PRO 53 CYS 54 GLY 55 ASN 56 ARG 57 THR 58 ILE 59 SER 60 LEU 61 ASP 62 ARG 63 LEU 64 PRO 65 LYS 66 LYS 67 HIS 68 CYS 69 SER 70 THR 71 CYS 72 GLY 73 LEU 74 PHE 75 LYS 76 TRP 77 GLU 78 ARG 79 VAL 80 GLY 81 MET 82 LEU 83 LYS 84 GLU 85 LYS 86 THR 87 GLY 88 PRO 89 LYS 90 LEU 91 GLY 92 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KWQ "Mcm10 C-Terminal Dna Binding Domain" 100.00 92 100.00 100.00 2.29e-60 GB AAG33858 "Mcm10p [Xenopus laevis]" 95.65 860 100.00 100.00 9.74e-57 GB AAH70548 "LOC398196 protein [Xenopus laevis]" 95.65 860 100.00 100.00 9.74e-57 GB AAH90220 "LOC398196 protein [Xenopus laevis]" 95.65 860 98.86 98.86 2.67e-55 REF NP_001082047 "protein MCM10 homolog [Xenopus laevis]" 95.65 860 100.00 100.00 9.74e-57 SP Q5EAW4 "RecName: Full=Protein MCM10 homolog" 95.65 860 100.00 100.00 9.74e-57 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Mcm10 'African clawed frog' 8355 Eukaryota Metazoa Xenopus laevis Mcm10 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 $Mcm10 'recombinant technology' . Escherichia coli . pET32a-PPS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_N-enriched_(920) _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Mcm10 920 uM '[U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_N-enriched_(300) _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Mcm10 300 uM '[U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_C-enriched_(920) _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Mcm10 920 uM '[U-100% 13C]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_NC-enriched_(920) _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Mcm10 920 uM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_natural _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Mcm10 920 uM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $N-enriched_(300) save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $C-enriched_(920) save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $natural save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $natural save_ save_2D_1H-1H_COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $natural save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC-enriched_(920) save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC-enriched_(920) save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC-enriched_(920) save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC-enriched_(920) save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $N-enriched_(920) save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $NC-enriched_(920) save_ save_3D_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $NC-enriched_(920) save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $N-enriched_(920) save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $C-enriched_(920) save_ save_3D_(HB)CB(CGCD)HD_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HB)CB(CGCD)HD' _Sample_label $N-enriched_(920) save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 6.5 . pH pressure 1 . atm temperature 298 . 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 water C 13 protons ppm 4.7 na indirect . . . 0.251449530 water H 1 protons ppm 4.7 internal direct . . . 1.0 water N 15 protons ppm 4.7 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-1H COSY' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D HNHA' '3D H(CCO)NH' '3D C(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D (HB)CB(CGCD)HD' stop_ loop_ _Sample_label $N-enriched_(300) $C-enriched_(920) $natural $NC-enriched_(920) $N-enriched_(920) stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Mcm10 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO HA H 4.423 0.020 1 2 2 2 PRO HB2 H 2.262 0.020 2 3 2 2 PRO HB3 H 2.262 0.020 2 4 2 2 PRO HD2 H 3.529 0.020 2 5 2 2 PRO HD3 H 3.529 0.020 2 6 2 2 PRO HG2 H 1.967 0.020 2 7 2 2 PRO HG3 H 1.967 0.020 2 8 2 2 PRO CA C 60.913 0.400 1 9 2 2 PRO CB C 29.960 0.400 1 10 2 2 PRO CD C 47.364 0.400 1 11 2 2 PRO CG C 24.769 0.400 1 12 3 3 MET H H 8.557 0.020 1 13 3 3 MET HA H 4.429 0.020 1 14 3 3 MET HB2 H 2.030 0.020 2 15 3 3 MET HB3 H 2.030 0.020 2 16 3 3 MET HE H 2.048 0.020 1 17 3 3 MET HG2 H 2.542 0.020 2 18 3 3 MET HG3 H 2.542 0.020 2 19 3 3 MET CA C 53.403 0.400 1 20 3 3 MET CB C 30.600 0.400 1 21 3 3 MET CE C 14.613 0.400 1 22 3 3 MET CG C 29.712 0.400 1 23 3 3 MET N N 120.749 0.400 1 24 4 4 GLY H H 8.351 0.020 1 25 4 4 GLY HA2 H 3.915 0.020 2 26 4 4 GLY HA3 H 3.915 0.020 2 27 4 4 GLY CA C 43.088 0.400 1 28 4 4 GLY N N 109.862 0.400 1 29 5 5 MET H H 8.213 0.020 1 30 5 5 MET HA H 4.419 0.020 1 31 5 5 MET HB2 H 2.004 0.020 2 32 5 5 MET HB3 H 1.949 0.020 2 33 5 5 MET HE H 2.021 0.020 1 34 5 5 MET HG2 H 2.556 0.020 2 35 5 5 MET HG3 H 2.467 0.020 2 36 5 5 MET CA C 53.354 0.400 1 37 5 5 MET CB C 30.589 0.400 1 38 5 5 MET CE C 14.802 0.400 1 39 5 5 MET CG C 29.728 0.400 1 40 5 5 MET N N 119.940 0.400 1 41 6 6 GLN H H 8.430 0.020 1 42 6 6 GLN HA H 4.296 0.020 1 43 6 6 GLN HB2 H 2.046 0.020 2 44 6 6 GLN HB3 H 1.938 0.020 2 45 6 6 GLN HE21 H 7.455 0.020 2 46 6 6 GLN HE22 H 6.803 0.020 2 47 6 6 GLN HG2 H 2.309 0.020 2 48 6 6 GLN HG3 H 2.309 0.020 2 49 6 6 GLN CA C 53.754 0.400 1 50 6 6 GLN CB C 27.213 0.400 1 51 6 6 GLN CG C 31.519 0.400 1 52 6 6 GLN N N 121.266 0.400 1 53 6 6 GLN NE2 N 112.384 0.400 1 54 7 7 SER H H 8.232 0.020 1 55 7 7 SER HA H 4.421 0.020 1 56 7 7 SER HB2 H 3.746 0.020 2 57 7 7 SER HB3 H 3.746 0.020 2 58 7 7 SER CA C 55.869 0.400 1 59 7 7 SER CB C 61.563 0.400 1 60 7 7 SER N N 116.819 0.400 1 61 8 8 ILE H H 8.151 0.020 1 62 8 8 ILE HA H 4.142 0.020 1 63 8 8 ILE HB H 1.783 0.020 1 64 8 8 ILE HD1 H 0.769 0.020 1 65 8 8 ILE HG12 H 1.382 0.020 2 66 8 8 ILE HG13 H 1.084 0.020 2 67 8 8 ILE HG2 H 0.818 0.020 1 68 8 8 ILE CA C 58.891 0.400 1 69 8 8 ILE CB C 36.395 0.400 1 70 8 8 ILE CD1 C 10.746 0.400 1 71 8 8 ILE CG1 C 24.833 0.400 1 72 8 8 ILE CG2 C 15.509 0.400 1 73 8 8 ILE N N 122.332 0.400 1 74 9 9 ARG H H 8.429 0.020 1 75 9 9 ARG HA H 4.381 0.020 1 76 9 9 ARG HB2 H 1.815 0.020 2 77 9 9 ARG HB3 H 1.700 0.020 2 78 9 9 ARG HD2 H 3.077 0.020 2 79 9 9 ARG HD3 H 3.077 0.020 2 80 9 9 ARG HE H 7.162 0.020 1 81 9 9 ARG HG2 H 1.583 0.020 2 82 9 9 ARG HG3 H 1.488 0.020 2 83 9 9 ARG CA C 54.124 0.400 1 84 9 9 ARG CB C 28.958 0.400 1 85 9 9 ARG CD C 41.047 0.400 1 86 9 9 ARG CG C 25.011 0.400 1 87 9 9 ARG N N 123.716 0.400 1 88 9 9 ARG NE N 84.321 0.400 1 89 10 10 GLU H H 8.112 0.020 1 90 10 10 GLU HA H 4.682 0.020 1 91 10 10 GLU HB2 H 1.974 0.020 2 92 10 10 GLU HB3 H 1.822 0.020 2 93 10 10 GLU HG2 H 2.109 0.020 2 94 10 10 GLU HG3 H 2.109 0.020 2 95 10 10 GLU CA C 53.616 0.400 1 96 10 10 GLU CB C 28.937 0.400 1 97 10 10 GLU CG C 33.401 0.400 1 98 10 10 GLU N N 120.401 0.400 1 99 11 11 GLN H H 8.507 0.020 1 100 11 11 GLN HA H 4.597 0.020 1 101 11 11 GLN HB2 H 2.123 0.020 2 102 11 11 GLN HB3 H 2.123 0.020 2 103 11 11 GLN HE21 H 7.537 0.020 2 104 11 11 GLN HE22 H 6.820 0.020 2 105 11 11 GLN HG2 H 2.398 0.020 2 106 11 11 GLN HG3 H 2.398 0.020 2 107 11 11 GLN CA C 52.889 0.400 1 108 11 11 GLN CB C 29.537 0.400 1 109 11 11 GLN CG C 31.669 0.400 1 110 11 11 GLN N N 120.678 0.400 1 111 11 11 GLN NE2 N 111.967 0.400 1 112 12 12 SER H H 8.618 0.020 1 113 12 12 SER HA H 4.895 0.020 1 114 12 12 SER HB2 H 3.877 0.020 2 115 12 12 SER HB3 H 3.877 0.020 2 116 12 12 SER CA C 56.385 0.400 1 117 12 12 SER CB C 61.675 0.400 1 118 12 12 SER N N 120.470 0.400 1 119 13 13 CYS H H 8.611 0.020 1 120 13 13 CYS HA H 4.874 0.020 1 121 13 13 CYS HB2 H 2.987 0.020 2 122 13 13 CYS HB3 H 2.918 0.020 2 123 13 13 CYS CA C 54.098 0.400 1 124 13 13 CYS CB C 28.287 0.400 1 125 13 13 CYS N N 119.756 0.400 1 126 14 14 ARG H H 8.529 0.020 1 127 14 14 ARG HA H 4.867 0.020 1 128 14 14 ARG HB2 H 1.940 0.020 2 129 14 14 ARG HB3 H 1.800 0.020 2 130 14 14 ARG HD2 H 3.134 0.020 2 131 14 14 ARG HD3 H 3.064 0.020 2 132 14 14 ARG HE H 6.955 0.020 1 133 14 14 ARG HG2 H 1.748 0.020 2 134 14 14 ARG HG3 H 1.748 0.020 2 135 14 14 ARG CA C 53.436 0.400 1 136 14 14 ARG CB C 28.462 0.400 1 137 14 14 ARG CD C 40.736 0.400 1 138 14 14 ARG CG C 24.696 0.400 1 139 14 14 ARG N N 122.881 0.400 1 140 14 14 ARG NE N 84.068 0.400 1 141 15 15 VAL H H 8.896 0.020 1 142 15 15 VAL HA H 4.663 0.020 1 143 15 15 VAL HB H 1.624 0.020 1 144 15 15 VAL HG1 H 0.506 0.020 2 145 15 15 VAL HG2 H -0.200 0.020 2 146 15 15 VAL CA C 56.802 0.400 1 147 15 15 VAL CB C 32.265 0.400 1 148 15 15 VAL CG1 C 20.928 0.400 1 149 15 15 VAL CG2 C 14.626 0.400 1 150 15 15 VAL N N 117.718 0.400 1 151 16 16 VAL H H 8.393 0.020 1 152 16 16 VAL HA H 4.437 0.020 1 153 16 16 VAL HB H -0.255 0.020 1 154 16 16 VAL HG1 H -0.407 0.020 2 155 16 16 VAL HG2 H -0.154 0.020 2 156 16 16 VAL CA C 55.420 0.400 1 157 16 16 VAL CB C 31.387 0.400 1 158 16 16 VAL CG1 C 19.263 0.400 1 159 16 16 VAL CG2 C 16.003 0.400 1 160 16 16 VAL N N 116.866 0.400 1 161 17 17 THR H H 8.282 0.020 1 162 17 17 THR HA H 5.240 0.020 1 163 17 17 THR HB H 3.722 0.020 1 164 17 17 THR HG2 H 0.868 0.020 1 165 17 17 THR CA C 58.381 0.400 1 166 17 17 THR CB C 69.399 0.400 1 167 17 17 THR CG2 C 18.267 0.400 1 168 17 17 THR N N 122.403 0.400 1 169 18 18 CYS H H 7.861 0.020 1 170 18 18 CYS HA H 4.565 0.020 1 171 18 18 CYS HB2 H 2.263 0.020 2 172 18 18 CYS HB3 H 1.972 0.020 2 173 18 18 CYS CA C 56.248 0.400 1 174 18 18 CYS CB C 26.724 0.400 1 175 18 18 CYS N N 128.069 0.400 1 176 19 19 LYS H H 9.221 0.020 1 177 19 19 LYS HA H 3.976 0.020 1 178 19 19 LYS HB2 H 1.856 0.020 2 179 19 19 LYS HB3 H 1.815 0.020 2 180 19 19 LYS HD2 H 1.544 0.020 2 181 19 19 LYS HD3 H 1.544 0.020 2 182 19 19 LYS HE2 H 2.748 0.020 2 183 19 19 LYS HE3 H 2.748 0.020 2 184 19 19 LYS HG2 H 1.418 0.020 2 185 19 19 LYS HG3 H 1.320 0.020 2 186 19 19 LYS CA C 56.113 0.400 1 187 19 19 LYS CB C 29.811 0.400 1 188 19 19 LYS CD C 26.705 0.400 1 189 19 19 LYS CE C 39.286 0.400 1 190 19 19 LYS CG C 23.125 0.400 1 191 19 19 LYS N N 129.901 0.400 1 192 20 20 THR H H 8.014 0.020 1 193 20 20 THR HA H 3.822 0.020 1 194 20 20 THR HB H 3.548 0.020 1 195 20 20 THR HG2 H 0.516 0.020 1 196 20 20 THR CA C 64.192 0.400 1 197 20 20 THR CB C 67.542 0.400 1 198 20 20 THR CG2 C 18.322 0.400 1 199 20 20 THR N N 119.181 0.400 1 200 21 21 CYS H H 8.885 0.020 1 201 21 21 CYS HA H 3.939 0.020 1 202 21 21 CYS HB2 H 3.178 0.020 2 203 21 21 CYS HB3 H 2.707 0.020 2 204 21 21 CYS CA C 59.861 0.400 1 205 21 21 CYS CB C 29.820 0.400 1 206 21 21 CYS N N 122.235 0.400 1 207 22 22 LYS H H 7.989 0.020 1 208 22 22 LYS HA H 3.773 0.020 1 209 22 22 LYS HB2 H 2.182 0.020 2 210 22 22 LYS HB3 H 1.666 0.020 2 211 22 22 LYS HD2 H 1.550 0.020 2 212 22 22 LYS HD3 H 1.550 0.020 2 213 22 22 LYS HE2 H 2.924 0.020 2 214 22 22 LYS HE3 H 2.924 0.020 2 215 22 22 LYS HG2 H 1.154 0.020 2 216 22 22 LYS HG3 H 1.154 0.020 2 217 22 22 LYS CA C 55.071 0.400 1 218 22 22 LYS CB C 26.004 0.400 1 219 22 22 LYS CD C 26.780 0.400 1 220 22 22 LYS CE C 40.034 0.400 1 221 22 22 LYS CG C 22.470 0.400 1 222 22 22 LYS N N 115.197 0.400 1 223 23 23 TYR H H 6.888 0.020 1 224 23 23 TYR HA H 4.940 0.020 1 225 23 23 TYR HB2 H 2.815 0.020 2 226 23 23 TYR HB3 H 2.714 0.020 2 227 23 23 TYR HD1 H 6.627 0.020 1 228 23 23 TYR HD2 H 6.627 0.020 1 229 23 23 TYR HE1 H 6.660 0.020 1 230 23 23 TYR HE2 H 6.660 0.020 1 231 23 23 TYR CA C 54.018 0.400 1 232 23 23 TYR CB C 38.862 0.400 1 233 23 23 TYR N N 114.042 0.400 1 234 24 24 THR H H 8.526 0.020 1 235 24 24 THR HA H 5.394 0.020 1 236 24 24 THR HB H 3.679 0.020 1 237 24 24 THR HG2 H 0.901 0.020 1 238 24 24 THR CA C 59.592 0.400 1 239 24 24 THR CB C 68.901 0.400 1 240 24 24 THR CG2 C 18.648 0.400 1 241 24 24 THR N N 117.576 0.400 1 242 25 25 HIS H H 9.117 0.020 1 243 25 25 HIS HA H 4.818 0.020 1 244 25 25 HIS HB2 H 3.307 0.020 2 245 25 25 HIS HB3 H 2.856 0.020 2 246 25 25 HIS HD2 H 7.031 0.020 1 247 25 25 HIS CA C 51.709 0.400 1 248 25 25 HIS CB C 32.810 0.400 1 249 25 25 HIS N N 125.384 0.400 1 250 26 26 PHE H H 7.691 0.020 1 251 26 26 PHE HA H 4.394 0.020 1 252 26 26 PHE HB2 H 3.311 0.020 2 253 26 26 PHE HB3 H 2.772 0.020 2 254 26 26 PHE HD1 H 7.245 0.020 1 255 26 26 PHE HD2 H 7.245 0.020 1 256 26 26 PHE HE1 H 6.878 0.020 1 257 26 26 PHE HE2 H 6.878 0.020 1 258 26 26 PHE CA C 58.636 0.400 1 259 26 26 PHE CB C 37.207 0.400 1 260 26 26 PHE N N 117.961 0.400 1 261 27 27 LYS H H 7.494 0.020 1 262 27 27 LYS HA H 4.658 0.020 1 263 27 27 LYS HB2 H 1.848 0.020 2 264 27 27 LYS HB3 H 1.848 0.020 2 265 27 27 LYS HD2 H 1.744 0.020 2 266 27 27 LYS HD3 H 1.744 0.020 2 267 27 27 LYS HE2 H 2.962 0.020 2 268 27 27 LYS HE3 H 2.962 0.020 2 269 27 27 LYS HG2 H 1.372 0.020 2 270 27 27 LYS HG3 H 1.279 0.020 2 271 27 27 LYS CA C 50.986 0.400 1 272 27 27 LYS CB C 31.754 0.400 1 273 27 27 LYS CG C 21.418 0.400 1 274 27 27 LYS N N 113.377 0.400 1 275 28 28 PRO HA H 4.427 0.020 1 276 28 28 PRO HB2 H 1.399 0.020 2 277 28 28 PRO HB3 H 1.176 0.020 2 278 28 28 PRO HD2 H 3.739 0.020 2 279 28 28 PRO HD3 H 3.409 0.020 2 280 28 28 PRO HG2 H 1.755 0.020 2 281 28 28 PRO HG3 H 1.382 0.020 2 282 28 28 PRO CA C 59.328 0.400 1 283 28 28 PRO CB C 28.848 0.400 1 284 28 28 PRO CD C 47.735 0.400 1 285 28 28 PRO CG C 24.042 0.400 1 286 29 29 LYS H H 7.823 0.020 1 287 29 29 LYS HA H 4.118 0.020 1 288 29 29 LYS HB2 H 2.336 0.020 2 289 29 29 LYS HB3 H 1.995 0.020 2 290 29 29 LYS HD2 H 1.562 0.020 2 291 29 29 LYS HD3 H 1.562 0.020 2 292 29 29 LYS HE2 H 2.593 0.020 2 293 29 29 LYS HE3 H 2.572 0.020 2 294 29 29 LYS HG2 H 1.314 0.020 2 295 29 29 LYS HG3 H 1.273 0.020 2 296 29 29 LYS CA C 54.708 0.400 1 297 29 29 LYS CB C 30.800 0.400 1 298 29 29 LYS CD C 27.262 0.400 1 299 29 29 LYS CE C 39.604 0.400 1 300 29 29 LYS CG C 23.328 0.400 1 301 29 29 LYS N N 121.167 0.400 1 302 30 30 GLU H H 8.989 0.020 1 303 30 30 GLU HA H 3.867 0.020 1 304 30 30 GLU HB2 H 2.020 0.020 2 305 30 30 GLU HB3 H 2.020 0.020 2 306 30 30 GLU HG2 H 2.337 0.020 2 307 30 30 GLU HG3 H 2.337 0.020 2 308 30 30 GLU CA C 58.140 0.400 1 309 30 30 GLU CB C 26.642 0.400 1 310 30 30 GLU CG C 34.286 0.400 1 311 30 30 GLU N N 123.457 0.400 1 312 31 31 THR H H 7.853 0.020 1 313 31 31 THR HA H 4.030 0.020 1 314 31 31 THR HB H 4.042 0.020 1 315 31 31 THR HG2 H 1.152 0.020 1 316 31 31 THR CA C 62.124 0.400 1 317 31 31 THR CB C 65.893 0.400 1 318 31 31 THR CG2 C 20.443 0.400 1 319 31 31 THR N N 109.542 0.400 1 320 32 32 CYS H H 6.780 0.020 1 321 32 32 CYS HA H 2.573 0.020 1 322 32 32 CYS HB2 H 2.974 0.020 2 323 32 32 CYS HB3 H 2.925 0.020 2 324 32 32 CYS CA C 60.251 0.400 1 325 32 32 CYS CB C 26.100 0.400 1 326 32 32 CYS N N 120.601 0.400 1 327 33 33 VAL H H 7.080 0.020 1 328 33 33 VAL HA H 3.861 0.020 1 329 33 33 VAL HB H 2.192 0.020 1 330 33 33 VAL HG1 H 0.880 0.020 2 331 33 33 VAL HG2 H 0.997 0.020 2 332 33 33 VAL CA C 63.438 0.400 1 333 33 33 VAL CB C 29.627 0.400 1 334 33 33 VAL CG1 C 19.352 0.400 1 335 33 33 VAL CG2 C 18.747 0.400 1 336 33 33 VAL N N 117.475 0.400 1 337 34 34 SER H H 8.322 0.020 1 338 34 34 SER HA H 4.138 0.020 1 339 34 34 SER HB2 H 3.913 0.020 2 340 34 34 SER HB3 H 3.855 0.020 2 341 34 34 SER CA C 59.233 0.400 1 342 34 34 SER CB C 60.426 0.400 1 343 34 34 SER N N 116.358 0.400 1 344 35 35 GLU H H 7.625 0.020 1 345 35 35 GLU HA H 4.307 0.020 1 346 35 35 GLU HB2 H 2.322 0.020 2 347 35 35 GLU HB3 H 1.576 0.020 2 348 35 35 GLU HG2 H 2.333 0.020 2 349 35 35 GLU HG3 H 2.175 0.020 2 350 35 35 GLU CA C 53.397 0.400 1 351 35 35 GLU CB C 27.071 0.400 1 352 35 35 GLU CG C 34.239 0.400 1 353 35 35 GLU N N 116.883 0.400 1 354 36 36 ASN H H 7.724 0.020 1 355 36 36 ASN HA H 4.467 0.020 1 356 36 36 ASN HB2 H 3.037 0.020 2 357 36 36 ASN HB3 H 2.742 0.020 2 358 36 36 ASN HD21 H 7.508 0.020 2 359 36 36 ASN HD22 H 6.749 0.020 2 360 36 36 ASN CA C 52.024 0.400 1 361 36 36 ASN CB C 34.554 0.400 1 362 36 36 ASN N N 116.251 0.400 1 363 36 36 ASN ND2 N 112.865 0.400 1 364 37 37 HIS H H 8.390 0.020 1 365 37 37 HIS HA H 4.442 0.020 1 366 37 37 HIS HB2 H 3.469 0.020 2 367 37 37 HIS HB3 H 2.857 0.020 2 368 37 37 HIS HD2 H 6.804 0.020 1 369 37 37 HIS HE1 H 8.373 0.020 1 370 37 37 HIS CA C 53.179 0.400 1 371 37 37 HIS CB C 31.457 0.400 1 372 37 37 HIS N N 116.048 0.400 1 373 38 38 ASP H H 7.685 0.020 1 374 38 38 ASP HA H 4.559 0.020 1 375 38 38 ASP HB2 H 2.690 0.020 2 376 38 38 ASP HB3 H 2.431 0.020 2 377 38 38 ASP CA C 50.653 0.400 1 378 38 38 ASP CB C 38.290 0.400 1 379 38 38 ASP N N 118.510 0.400 1 380 39 39 PHE H H 7.706 0.020 1 381 39 39 PHE HA H 5.688 0.020 1 382 39 39 PHE HB2 H 2.773 0.020 2 383 39 39 PHE HB3 H 2.709 0.020 2 384 39 39 PHE HD1 H 6.828 0.020 1 385 39 39 PHE HD2 H 6.828 0.020 1 386 39 39 PHE HE1 H 7.312 0.020 1 387 39 39 PHE HE2 H 7.312 0.020 1 388 39 39 PHE HZ H 7.106 0.020 1 389 39 39 PHE CA C 52.559 0.400 1 390 39 39 PHE CB C 39.134 0.400 1 391 39 39 PHE N N 121.121 0.400 1 392 40 40 HIS H H 8.713 0.020 1 393 40 40 HIS HA H 5.013 0.020 1 394 40 40 HIS HB2 H 3.129 0.020 2 395 40 40 HIS HB3 H 3.008 0.020 2 396 40 40 HIS HD2 H 6.862 0.020 1 397 40 40 HIS CA C 52.260 0.400 1 398 40 40 HIS CB C 30.323 0.400 1 399 40 40 HIS N N 118.652 0.400 1 400 41 41 TRP H H 9.159 0.020 1 401 41 41 TRP HA H 5.250 0.020 1 402 41 41 TRP HB2 H 3.098 0.020 2 403 41 41 TRP HB3 H 3.098 0.020 2 404 41 41 TRP HD1 H 7.336 0.020 1 405 41 41 TRP HE1 H 10.227 0.020 1 406 41 41 TRP HE3 H 7.352 0.020 1 407 41 41 TRP HH2 H 7.197 0.020 1 408 41 41 TRP HZ2 H 7.269 0.020 1 409 41 41 TRP HZ3 H 6.935 0.020 1 410 41 41 TRP CA C 54.763 0.400 1 411 41 41 TRP CB C 27.981 0.400 1 412 41 41 TRP CD1 C 124.940 0.400 1 413 41 41 TRP N N 127.893 0.400 1 414 41 41 TRP NE1 N 128.912 0.400 1 415 42 42 HIS H H 9.340 0.020 1 416 42 42 HIS HA H 4.863 0.020 1 417 42 42 HIS HB2 H 3.302 0.020 2 418 42 42 HIS HB3 H 3.302 0.020 2 419 42 42 HIS HD2 H 6.708 0.020 1 420 42 42 HIS CA C 52.517 0.400 1 421 42 42 HIS CB C 27.118 0.400 1 422 42 42 HIS N N 118.005 0.400 1 423 43 43 ASN H H 8.829 0.020 1 424 43 43 ASN HA H 5.406 0.020 1 425 43 43 ASN HB2 H 2.850 0.020 2 426 43 43 ASN HB3 H 2.824 0.020 2 427 43 43 ASN HD21 H 7.566 0.020 2 428 43 43 ASN HD22 H 6.941 0.020 2 429 43 43 ASN CA C 51.143 0.400 1 430 43 43 ASN CB C 37.233 0.400 1 431 43 43 ASN N N 118.174 0.400 1 432 43 43 ASN ND2 N 113.267 0.400 1 433 44 44 GLY H H 9.067 0.020 1 434 44 44 GLY HA2 H 4.480 0.020 2 435 44 44 GLY HA3 H 3.437 0.020 2 436 44 44 GLY CA C 41.925 0.400 1 437 44 44 GLY N N 111.991 0.400 1 438 45 45 VAL H H 8.515 0.020 1 439 45 45 VAL HA H 4.449 0.020 1 440 45 45 VAL HB H 1.726 0.020 1 441 45 45 VAL HG1 H 0.759 0.020 2 442 45 45 VAL HG2 H 0.682 0.020 2 443 45 45 VAL CA C 59.278 0.400 1 444 45 45 VAL CB C 32.684 0.400 1 445 45 45 VAL CG1 C 18.614 0.400 1 446 45 45 VAL CG2 C 19.285 0.400 1 447 45 45 VAL N N 120.250 0.400 1 448 46 46 LYS H H 8.626 0.020 1 449 46 46 LYS HA H 4.280 0.020 1 450 46 46 LYS HB2 H 1.597 0.020 2 451 46 46 LYS HB3 H 1.471 0.020 2 452 46 46 LYS HD2 H 1.558 0.020 2 453 46 46 LYS HD3 H 1.558 0.020 2 454 46 46 LYS HE2 H 2.810 0.020 2 455 46 46 LYS HE3 H 2.635 0.020 2 456 46 46 LYS HG2 H 1.213 0.020 2 457 46 46 LYS HG3 H 1.023 0.020 2 458 46 46 LYS CA C 53.307 0.400 1 459 46 46 LYS CB C 31.990 0.400 1 460 46 46 LYS CD C 27.719 0.400 1 461 46 46 LYS CE C 39.691 0.400 1 462 46 46 LYS CG C 22.723 0.400 1 463 46 46 LYS N N 124.900 0.400 1 464 47 47 ARG H H 8.251 0.020 1 465 47 47 ARG HA H 4.283 0.020 1 466 47 47 ARG HB2 H 1.695 0.020 2 467 47 47 ARG HB3 H 1.354 0.020 2 468 47 47 ARG HD2 H 3.182 0.020 2 469 47 47 ARG HD3 H 2.902 0.020 2 470 47 47 ARG HE H 7.247 0.020 1 471 47 47 ARG HG2 H 1.394 0.020 2 472 47 47 ARG HG3 H 1.394 0.020 2 473 47 47 ARG CA C 52.671 0.400 1 474 47 47 ARG CB C 31.458 0.400 1 475 47 47 ARG CD C 41.447 0.400 1 476 47 47 ARG CG C 26.964 0.400 1 477 47 47 ARG N N 122.589 0.400 1 478 47 47 ARG NE N 85.374 0.400 1 479 48 48 PHE H H 8.101 0.020 1 480 48 48 PHE HA H 4.871 0.020 1 481 48 48 PHE HB2 H 2.806 0.020 2 482 48 48 PHE HB3 H 2.806 0.020 2 483 48 48 PHE HD1 H 7.107 0.020 1 484 48 48 PHE HD2 H 7.107 0.020 1 485 48 48 PHE HE1 H 7.080 0.020 1 486 48 48 PHE HE2 H 7.080 0.020 1 487 48 48 PHE HZ H 7.097 0.020 1 488 48 48 PHE CA C 54.630 0.400 1 489 48 48 PHE CB C 38.623 0.400 1 490 48 48 PHE N N 119.830 0.400 1 491 49 49 PHE H H 8.609 0.020 1 492 49 49 PHE HA H 5.457 0.020 1 493 49 49 PHE HB2 H 2.918 0.020 2 494 49 49 PHE HB3 H 2.142 0.020 2 495 49 49 PHE HD1 H 6.666 0.020 1 496 49 49 PHE HD2 H 6.666 0.020 1 497 49 49 PHE HE1 H 7.137 0.020 1 498 49 49 PHE HE2 H 7.137 0.020 1 499 49 49 PHE HZ H 7.237 0.020 1 500 49 49 PHE CA C 54.132 0.400 1 501 49 49 PHE CB C 42.258 0.400 1 502 49 49 PHE N N 117.886 0.400 1 503 50 50 LYS H H 9.741 0.020 1 504 50 50 LYS HA H 5.542 0.020 1 505 50 50 LYS HB2 H 1.701 0.020 2 506 50 50 LYS HB3 H 1.701 0.020 2 507 50 50 LYS HD2 H 1.689 0.020 2 508 50 50 LYS HD3 H 1.689 0.020 2 509 50 50 LYS HE2 H 2.905 0.020 2 510 50 50 LYS HE3 H 2.905 0.020 2 511 50 50 LYS HG2 H 1.506 0.020 2 512 50 50 LYS HG3 H 1.311 0.020 2 513 50 50 LYS CA C 52.245 0.400 1 514 50 50 LYS CB C 35.083 0.400 1 515 50 50 LYS CD C 27.392 0.400 1 516 50 50 LYS CE C 39.477 0.400 1 517 50 50 LYS CG C 21.717 0.400 1 518 50 50 LYS N N 120.495 0.400 1 519 51 51 CYS H H 9.234 0.020 1 520 51 51 CYS HA H 4.532 0.020 1 521 51 51 CYS HB2 H 2.714 0.020 2 522 51 51 CYS HB3 H 2.230 0.020 2 523 51 51 CYS CA C 53.590 0.400 1 524 51 51 CYS CB C 30.005 0.400 1 525 51 51 CYS N N 131.218 0.400 1 526 52 52 PRO HA H 4.271 0.020 1 527 52 52 PRO HB2 H 2.312 0.020 2 528 52 52 PRO HB3 H 1.737 0.020 2 529 52 52 PRO HD2 H 4.353 0.020 2 530 52 52 PRO HD3 H 3.714 0.020 2 531 52 52 PRO HG2 H 1.912 0.020 2 532 52 52 PRO HG3 H 1.861 0.020 2 533 52 52 PRO CA C 63.207 0.400 1 534 52 52 PRO CB C 30.077 0.400 1 535 52 52 PRO CD C 50.907 0.400 1 536 52 52 PRO CG C 25.301 0.400 1 537 53 53 CYS H H 8.541 0.020 1 538 53 53 CYS HA H 4.451 0.020 1 539 53 53 CYS HB2 H 3.259 0.020 2 540 53 53 CYS HB3 H 2.887 0.020 2 541 53 53 CYS CA C 58.020 0.400 1 542 53 53 CYS CB C 27.912 0.400 1 543 53 53 CYS N N 118.416 0.400 1 544 54 54 GLY H H 8.613 0.020 1 545 54 54 GLY HA2 H 4.703 0.020 2 546 54 54 GLY HA3 H 3.502 0.020 2 547 54 54 GLY CA C 42.471 0.400 1 548 54 54 GLY N N 112.274 0.400 1 549 55 55 ASN H H 9.052 0.020 1 550 55 55 ASN HA H 4.711 0.020 1 551 55 55 ASN HB2 H 2.979 0.020 2 552 55 55 ASN HB3 H 2.752 0.020 2 553 55 55 ASN HD21 H 8.474 0.020 2 554 55 55 ASN HD22 H 6.954 0.020 2 555 55 55 ASN CA C 51.827 0.400 1 556 55 55 ASN CB C 37.681 0.400 1 557 55 55 ASN N N 123.907 0.400 1 558 55 55 ASN ND2 N 117.030 0.400 1 559 56 56 ARG H H 7.832 0.020 1 560 56 56 ARG HA H 5.638 0.020 1 561 56 56 ARG HB2 H 2.085 0.020 2 562 56 56 ARG HB3 H 1.769 0.020 2 563 56 56 ARG HD2 H 3.211 0.020 2 564 56 56 ARG HD3 H 3.211 0.020 2 565 56 56 ARG HE H 7.433 0.020 1 566 56 56 ARG HG2 H 1.833 0.020 2 567 56 56 ARG HG3 H 1.666 0.020 2 568 56 56 ARG CA C 52.486 0.400 1 569 56 56 ARG CB C 32.251 0.400 1 570 56 56 ARG CD C 41.376 0.400 1 571 56 56 ARG CG C 26.013 0.400 1 572 56 56 ARG N N 121.146 0.400 1 573 56 56 ARG NE N 85.430 0.400 1 574 57 57 THR H H 8.655 0.020 1 575 57 57 THR HA H 4.698 0.020 1 576 57 57 THR HB H 3.689 0.020 1 577 57 57 THR HG2 H -0.159 0.020 1 578 57 57 THR CA C 58.223 0.400 1 579 57 57 THR CB C 68.389 0.400 1 580 57 57 THR CG2 C 15.647 0.400 1 581 57 57 THR N N 114.145 0.400 1 582 58 58 ILE H H 7.789 0.020 1 583 58 58 ILE HA H 5.142 0.020 1 584 58 58 ILE HB H 1.524 0.020 1 585 58 58 ILE HD1 H 0.669 0.020 1 586 58 58 ILE HG12 H 1.381 0.020 2 587 58 58 ILE HG13 H 0.844 0.020 2 588 58 58 ILE HG2 H 0.649 0.020 1 589 58 58 ILE CA C 56.965 0.400 1 590 58 58 ILE CB C 39.359 0.400 1 591 58 58 ILE CD1 C 11.880 0.400 1 592 58 58 ILE CG1 C 24.587 0.400 1 593 58 58 ILE CG2 C 15.862 0.400 1 594 58 58 ILE N N 120.842 0.400 1 595 59 59 SER H H 8.823 0.020 1 596 59 59 SER HA H 4.674 0.020 1 597 59 59 SER HB2 H 3.408 0.020 2 598 59 59 SER HB3 H 3.351 0.020 2 599 59 59 SER CA C 54.776 0.400 1 600 59 59 SER CB C 63.403 0.400 1 601 59 59 SER N N 116.661 0.400 1 602 60 60 LEU H H 8.572 0.020 1 603 60 60 LEU HA H 4.852 0.020 1 604 60 60 LEU HB2 H 1.437 0.020 2 605 60 60 LEU HB3 H 1.391 0.020 2 606 60 60 LEU HD1 H 0.395 0.020 2 607 60 60 LEU HD2 H 0.160 0.020 2 608 60 60 LEU HG H 1.211 0.020 1 609 60 60 LEU CA C 52.603 0.400 1 610 60 60 LEU CB C 39.614 0.400 1 611 60 60 LEU CD1 C 20.896 0.400 1 612 60 60 LEU CD2 C 22.412 0.400 1 613 60 60 LEU CG C 24.684 0.400 1 614 60 60 LEU N N 125.220 0.400 1 615 61 61 ASP H H 8.413 0.020 1 616 61 61 ASP HA H 4.726 0.020 1 617 61 61 ASP HB2 H 2.785 0.020 2 618 61 61 ASP HB3 H 2.443 0.020 2 619 61 61 ASP CA C 51.013 0.400 1 620 61 61 ASP CB C 41.132 0.400 1 621 61 61 ASP N N 120.534 0.400 1 622 62 62 ARG H H 8.517 0.020 1 623 62 62 ARG HA H 3.824 0.020 1 624 62 62 ARG HB2 H 1.775 0.020 2 625 62 62 ARG HB3 H 1.775 0.020 2 626 62 62 ARG HD2 H 3.174 0.020 2 627 62 62 ARG HD3 H 3.174 0.020 2 628 62 62 ARG HG2 H 1.656 0.020 2 629 62 62 ARG HG3 H 1.545 0.020 2 630 62 62 ARG CA C 56.511 0.400 1 631 62 62 ARG CB C 27.922 0.400 1 632 62 62 ARG CD C 40.931 0.400 1 633 62 62 ARG CG C 25.669 0.400 1 634 62 62 ARG N N 117.517 0.400 1 635 63 63 LEU H H 7.136 0.020 1 636 63 63 LEU HA H 4.071 0.020 1 637 63 63 LEU HB2 H 1.334 0.020 2 638 63 63 LEU HB3 H 1.334 0.020 2 639 63 63 LEU HD1 H 0.893 0.020 2 640 63 63 LEU HD2 H 0.930 0.020 2 641 63 63 LEU HG H 1.533 0.020 1 642 63 63 LEU CA C 49.896 0.400 1 643 63 63 LEU CB C 43.165 0.400 1 644 63 63 LEU CD1 C 22.915 0.400 1 645 63 63 LEU CD2 C 22.190 0.400 1 646 63 63 LEU N N 115.871 0.400 1 647 64 64 PRO HA H 4.040 0.020 1 648 64 64 PRO HB2 H 1.690 0.020 2 649 64 64 PRO HB3 H 0.927 0.020 2 650 64 64 PRO HD2 H 2.160 0.020 2 651 64 64 PRO HD3 H 1.216 0.020 2 652 64 64 PRO HG2 H 0.055 0.020 2 653 64 64 PRO HG3 H -0.402 0.020 2 654 64 64 PRO CA C 59.989 0.400 1 655 64 64 PRO CB C 29.080 0.400 1 656 64 64 PRO CD C 46.976 0.400 1 657 64 64 PRO CG C 25.632 0.400 1 658 65 65 LYS H H 8.262 0.020 1 659 65 65 LYS HA H 4.351 0.020 1 660 65 65 LYS HB2 H 1.893 0.020 2 661 65 65 LYS HB3 H 1.893 0.020 2 662 65 65 LYS HD2 H 1.735 0.020 2 663 65 65 LYS HD3 H 1.675 0.020 2 664 65 65 LYS HE2 H 2.975 0.020 2 665 65 65 LYS HE3 H 2.975 0.020 2 666 65 65 LYS HG2 H 1.517 0.020 2 667 65 65 LYS HG3 H 1.425 0.020 2 668 65 65 LYS CA C 54.268 0.400 1 669 65 65 LYS CB C 31.336 0.400 1 670 65 65 LYS CD C 26.573 0.400 1 671 65 65 LYS CE C 39.888 0.400 1 672 65 65 LYS CG C 22.921 0.400 1 673 65 65 LYS N N 118.821 0.400 1 674 66 66 LYS H H 7.517 0.020 1 675 66 66 LYS HA H 4.745 0.020 1 676 66 66 LYS HB2 H 2.028 0.020 2 677 66 66 LYS HB3 H 1.840 0.020 2 678 66 66 LYS HD2 H 1.704 0.020 2 679 66 66 LYS HD3 H 1.704 0.020 2 680 66 66 LYS HE2 H 2.977 0.020 2 681 66 66 LYS HE3 H 2.977 0.020 2 682 66 66 LYS HG2 H 1.460 0.020 2 683 66 66 LYS HG3 H 1.392 0.020 2 684 66 66 LYS CA C 52.588 0.400 1 685 66 66 LYS CB C 33.168 0.400 1 686 66 66 LYS CD C 26.758 0.400 1 687 66 66 LYS CE C 39.987 0.400 1 688 66 66 LYS CG C 22.598 0.400 1 689 66 66 LYS N N 116.533 0.400 1 690 67 67 HIS H H 8.729 0.020 1 691 67 67 HIS HA H 4.545 0.020 1 692 67 67 HIS HB2 H 2.985 0.020 2 693 67 67 HIS HB3 H 2.866 0.020 2 694 67 67 HIS HD2 H 7.138 0.020 1 695 67 67 HIS CA C 53.764 0.400 1 696 67 67 HIS CB C 27.389 0.400 1 697 67 67 HIS N N 117.795 0.400 1 698 68 68 CYS H H 8.929 0.020 1 699 68 68 CYS HA H 4.508 0.020 1 700 68 68 CYS HB2 H 2.877 0.020 2 701 68 68 CYS HB3 H 2.215 0.020 2 702 68 68 CYS CA C 58.300 0.400 1 703 68 68 CYS CB C 28.636 0.400 1 704 68 68 CYS N N 123.657 0.400 1 705 69 69 SER H H 9.344 0.020 1 706 69 69 SER HA H 4.240 0.020 1 707 69 69 SER HB2 H 4.123 0.020 2 708 69 69 SER HB3 H 4.044 0.020 2 709 69 69 SER CA C 58.419 0.400 1 710 69 69 SER CB C 61.010 0.400 1 711 69 69 SER N N 126.969 0.400 1 712 70 70 THR H H 9.349 0.020 1 713 70 70 THR HA H 4.274 0.020 1 714 70 70 THR HB H 4.235 0.020 1 715 70 70 THR HG2 H 1.134 0.020 1 716 70 70 THR CA C 63.349 0.400 1 717 70 70 THR CB C 66.699 0.400 1 718 70 70 THR CG2 C 20.115 0.400 1 719 70 70 THR N N 122.394 0.400 1 720 71 71 CYS H H 8.507 0.020 1 721 71 71 CYS HA H 4.926 0.020 1 722 71 71 CYS HB2 H 3.051 0.020 2 723 71 71 CYS HB3 H 2.473 0.020 2 724 71 71 CYS CA C 56.473 0.400 1 725 71 71 CYS CB C 30.288 0.400 1 726 71 71 CYS N N 121.511 0.400 1 727 72 72 GLY H H 7.741 0.020 1 728 72 72 GLY HA2 H 4.220 0.020 2 729 72 72 GLY HA3 H 3.810 0.020 2 730 72 72 GLY CA C 43.950 0.400 1 731 72 72 GLY N N 112.305 0.400 1 732 73 73 LEU H H 8.554 0.020 1 733 73 73 LEU HA H 4.278 0.020 1 734 73 73 LEU HB2 H 1.705 0.020 2 735 73 73 LEU HB3 H 0.968 0.020 2 736 73 73 LEU HD1 H 0.731 0.020 2 737 73 73 LEU HD2 H 0.768 0.020 2 738 73 73 LEU HG H 1.809 0.020 1 739 73 73 LEU CA C 53.144 0.400 1 740 73 73 LEU CB C 41.181 0.400 1 741 73 73 LEU CD1 C 23.474 0.400 1 742 73 73 LEU CD2 C 19.890 0.400 1 743 73 73 LEU CG C 24.766 0.400 1 744 73 73 LEU N N 123.686 0.400 1 745 74 74 PHE H H 8.575 0.020 1 746 74 74 PHE HA H 4.188 0.020 1 747 74 74 PHE HB2 H 3.058 0.020 2 748 74 74 PHE HB3 H 1.457 0.020 2 749 74 74 PHE HD1 H 7.068 0.020 1 750 74 74 PHE HD2 H 7.068 0.020 1 751 74 74 PHE HE1 H 7.239 0.020 1 752 74 74 PHE HE2 H 7.239 0.020 1 753 74 74 PHE HZ H 7.346 0.020 1 754 74 74 PHE CA C 54.144 0.400 1 755 74 74 PHE CB C 35.945 0.400 1 756 74 74 PHE N N 122.953 0.400 1 757 75 75 LYS H H 8.569 0.020 1 758 75 75 LYS HA H 4.424 0.020 1 759 75 75 LYS HB2 H 1.879 0.020 2 760 75 75 LYS HB3 H 1.088 0.020 2 761 75 75 LYS HD2 H 1.627 0.020 2 762 75 75 LYS HD3 H 1.627 0.020 2 763 75 75 LYS HE2 H 2.912 0.020 2 764 75 75 LYS HE3 H 2.912 0.020 2 765 75 75 LYS HG2 H 1.301 0.020 2 766 75 75 LYS HG3 H 1.250 0.020 2 767 75 75 LYS CA C 51.641 0.400 1 768 75 75 LYS CB C 31.273 0.400 1 769 75 75 LYS CD C 26.628 0.400 1 770 75 75 LYS CE C 39.710 0.400 1 771 75 75 LYS CG C 22.798 0.400 1 772 75 75 LYS N N 127.722 0.400 1 773 76 76 TRP H H 6.676 0.020 1 774 76 76 TRP HA H 4.396 0.020 1 775 76 76 TRP HB2 H 2.820 0.020 2 776 76 76 TRP HB3 H 2.506 0.020 2 777 76 76 TRP HD1 H 5.959 0.020 1 778 76 76 TRP HE1 H 10.150 0.020 1 779 76 76 TRP HE3 H 7.146 0.020 1 780 76 76 TRP HH2 H 7.143 0.020 1 781 76 76 TRP HZ2 H 7.201 0.020 1 782 76 76 TRP HZ3 H 6.798 0.020 1 783 76 76 TRP CA C 54.227 0.400 1 784 76 76 TRP CB C 29.053 0.400 1 785 76 76 TRP CD1 C 124.861 0.400 1 786 76 76 TRP N N 118.445 0.400 1 787 76 76 TRP NE1 N 128.580 0.400 1 788 77 77 GLU H H 9.144 0.020 1 789 77 77 GLU HA H 4.832 0.020 1 790 77 77 GLU HB2 H 2.113 0.020 2 791 77 77 GLU HB3 H 2.020 0.020 2 792 77 77 GLU HG2 H 2.389 0.020 2 793 77 77 GLU HG3 H 2.277 0.020 2 794 77 77 GLU CA C 52.116 0.400 1 795 77 77 GLU CB C 30.733 0.400 1 796 77 77 GLU CG C 33.713 0.400 1 797 77 77 GLU N N 122.125 0.400 1 798 78 78 ARG H H 9.048 0.020 1 799 78 78 ARG HA H 4.129 0.020 1 800 78 78 ARG HB2 H 1.769 0.020 2 801 78 78 ARG HB3 H 1.707 0.020 2 802 78 78 ARG HD2 H 3.017 0.020 2 803 78 78 ARG HD3 H 2.950 0.020 2 804 78 78 ARG HE H 7.661 0.020 1 805 78 78 ARG HG2 H 1.486 0.020 2 806 78 78 ARG HG3 H 1.486 0.020 2 807 78 78 ARG CA C 54.457 0.400 1 808 78 78 ARG CB C 27.898 0.400 1 809 78 78 ARG CD C 41.090 0.400 1 810 78 78 ARG CG C 24.775 0.400 1 811 78 78 ARG N N 126.377 0.400 1 812 78 78 ARG NE N 84.844 0.400 1 813 79 79 VAL H H 8.165 0.020 1 814 79 79 VAL HA H 4.372 0.020 1 815 79 79 VAL HB H 2.081 0.020 1 816 79 79 VAL HG1 H 0.839 0.020 2 817 79 79 VAL HG2 H 0.726 0.020 2 818 79 79 VAL CA C 58.573 0.400 1 819 79 79 VAL CB C 32.300 0.400 1 820 79 79 VAL CG1 C 19.541 0.400 1 821 79 79 VAL CG2 C 17.645 0.400 1 822 79 79 VAL N N 122.365 0.400 1 823 80 80 GLY H H 8.271 0.020 1 824 80 80 GLY HA2 H 4.122 0.020 2 825 80 80 GLY HA3 H 3.682 0.020 2 826 80 80 GLY CA C 42.321 0.400 1 827 80 80 GLY N N 109.534 0.400 1 828 81 81 MET H H 8.006 0.020 1 829 81 81 MET HA H 3.836 0.020 1 830 81 81 MET HB2 H 1.688 0.020 2 831 81 81 MET HB3 H 1.510 0.020 2 832 81 81 MET HE H 1.928 0.020 1 833 81 81 MET HG2 H 2.147 0.020 2 834 81 81 MET HG3 H 2.147 0.020 2 835 81 81 MET CA C 53.169 0.400 1 836 81 81 MET CB C 31.215 0.400 1 837 81 81 MET CE C 14.813 0.400 1 838 81 81 MET CG C 29.337 0.400 1 839 81 81 MET N N 118.882 0.400 1 840 82 82 LEU H H 7.985 0.020 1 841 82 82 LEU HA H 4.253 0.020 1 842 82 82 LEU HB2 H 1.457 0.020 2 843 82 82 LEU HB3 H 1.457 0.020 2 844 82 82 LEU HD1 H 0.789 0.020 2 845 82 82 LEU HD2 H 0.789 0.020 2 846 82 82 LEU HG H 1.596 0.020 1 847 82 82 LEU CA C 52.711 0.400 1 848 82 82 LEU CB C 40.246 0.400 1 849 82 82 LEU CD1 C 24.743 0.400 1 850 82 82 LEU CD2 C 21.224 0.400 1 851 82 82 LEU CG C 22.240 0.400 1 852 82 82 LEU N N 123.888 0.400 1 853 83 83 LYS H H 8.261 0.020 1 854 83 83 LYS HA H 4.204 0.020 1 855 83 83 LYS HB2 H 1.638 0.020 2 856 83 83 LYS HB3 H 1.638 0.020 2 857 83 83 LYS HD2 H 1.727 0.020 2 858 83 83 LYS HD3 H 1.727 0.020 2 859 83 83 LYS HE2 H 2.926 0.020 2 860 83 83 LYS HE3 H 2.926 0.020 2 861 83 83 LYS HG2 H 1.338 0.020 2 862 83 83 LYS HG3 H 1.338 0.020 2 863 83 83 LYS CA C 54.018 0.400 1 864 83 83 LYS CB C 30.844 0.400 1 865 83 83 LYS CD C 26.689 0.400 1 866 83 83 LYS CE C 39.764 0.400 1 867 83 83 LYS CG C 22.346 0.400 1 868 83 83 LYS N N 123.001 0.400 1 869 84 84 GLU H H 8.392 0.020 1 870 84 84 GLU HA H 4.215 0.020 1 871 84 84 GLU HB2 H 1.961 0.020 2 872 84 84 GLU HB3 H 1.857 0.020 2 873 84 84 GLU HG2 H 2.179 0.020 2 874 84 84 GLU HG3 H 2.179 0.020 2 875 84 84 GLU CA C 54.187 0.400 1 876 84 84 GLU CB C 28.284 0.400 1 877 84 84 GLU CG C 34.043 0.400 1 878 84 84 GLU N N 122.972 0.400 1 879 85 85 LYS H H 8.414 0.020 1 880 85 85 LYS HA H 4.307 0.020 1 881 85 85 LYS HB2 H 1.796 0.020 2 882 85 85 LYS HB3 H 1.796 0.020 2 883 85 85 LYS HD2 H 1.717 0.020 2 884 85 85 LYS HD3 H 1.656 0.020 2 885 85 85 LYS HE2 H 2.945 0.020 2 886 85 85 LYS HE3 H 2.945 0.020 2 887 85 85 LYS HG2 H 1.386 0.020 2 888 85 85 LYS HG3 H 1.386 0.020 2 889 85 85 LYS CA C 54.193 0.400 1 890 85 85 LYS CB C 30.668 0.400 1 891 85 85 LYS CD C 26.676 0.400 1 892 85 85 LYS CE C 39.780 0.400 1 893 85 85 LYS CG C 22.435 0.400 1 894 85 85 LYS N N 122.776 0.400 1 895 86 86 THR H H 8.094 0.020 1 896 86 86 THR HA H 4.339 0.020 1 897 86 86 THR HB H 4.174 0.020 1 898 86 86 THR HG2 H 1.144 0.020 1 899 86 86 THR CA C 59.298 0.400 1 900 86 86 THR CB C 67.786 0.400 1 901 86 86 THR CG2 C 19.224 0.400 1 902 86 86 THR N N 115.167 0.400 1 903 87 87 GLY H H 8.221 0.020 1 904 87 87 GLY HA2 H 4.115 0.020 2 905 87 87 GLY HA3 H 4.045 0.020 2 906 87 87 GLY CA C 42.318 0.400 1 907 87 87 GLY N N 111.199 0.400 1 908 88 88 PRO HA H 4.366 0.020 1 909 88 88 PRO HB2 H 2.211 0.020 2 910 88 88 PRO HB3 H 2.211 0.020 2 911 88 88 PRO HD2 H 3.566 0.020 2 912 88 88 PRO HD3 H 3.566 0.020 2 913 88 88 PRO HG2 H 1.935 0.020 2 914 88 88 PRO HG3 H 1.835 0.020 2 915 88 88 PRO CA C 60.760 0.400 1 916 88 88 PRO CB C 29.923 0.400 1 917 88 88 PRO CD C 47.483 0.400 1 918 88 88 PRO CG C 24.777 0.400 1 919 89 89 LYS H H 8.359 0.020 1 920 89 89 LYS HA H 4.256 0.020 1 921 89 89 LYS HB2 H 1.736 0.020 2 922 89 89 LYS HB3 H 1.736 0.020 2 923 89 89 LYS HD2 H 1.649 0.020 2 924 89 89 LYS HD3 H 1.649 0.020 2 925 89 89 LYS HE2 H 2.941 0.020 2 926 89 89 LYS HE3 H 2.941 0.020 2 927 89 89 LYS HG2 H 1.376 0.020 2 928 89 89 LYS HG3 H 1.376 0.020 2 929 89 89 LYS CA C 53.835 0.400 1 930 89 89 LYS CB C 30.544 0.400 1 931 89 89 LYS CD C 26.594 0.400 1 932 89 89 LYS CE C 39.771 0.400 1 933 89 89 LYS CG C 22.283 0.400 1 934 89 89 LYS N N 121.604 0.400 1 935 90 90 LEU H H 8.295 0.020 1 936 90 90 LEU HA H 4.315 0.020 1 937 90 90 LEU HB2 H 1.600 0.020 2 938 90 90 LEU HB3 H 1.543 0.020 2 939 90 90 LEU HD1 H 0.840 0.020 2 940 90 90 LEU HD2 H 0.840 0.020 2 941 90 90 LEU HG H 1.592 0.020 1 942 90 90 LEU CA C 52.990 0.400 1 943 90 90 LEU CB C 40.002 0.400 1 944 90 90 LEU CD1 C 24.697 0.400 1 945 90 90 LEU CD2 C 20.972 0.400 1 946 90 90 LEU CG C 22.415 0.400 1 947 90 90 LEU N N 124.492 0.400 1 948 91 91 GLY H H 8.387 0.020 1 949 91 91 GLY HA2 H 3.888 0.020 2 950 91 91 GLY HA3 H 3.888 0.020 2 951 91 91 GLY CA C 42.994 0.400 1 952 91 91 GLY N N 110.579 0.400 1 953 92 92 GLY H H 7.869 0.020 1 954 92 92 GLY HA2 H 3.701 0.020 2 955 92 92 GLY HA3 H 3.701 0.020 2 956 92 92 GLY CA C 43.750 0.400 1 957 92 92 GLY N N 114.927 0.400 1 stop_ save_