data_15039 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of ta0956 ; _BMRB_accession_number 15039 _BMRB_flat_file_name bmr15039.str _Entry_type original _Submission_date 2006-11-20 _Accession_date 2006-11-20 _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 Koo Bon-Kyung . . 2 Jung Jinwon . . 3 Jung Hyunseob . . 4 Nam 'Hyung Wook' . . 5 Kim 'Yu Sam' . . 6 Yee Adelinda . . 7 Arrowsmith Cheryl H. . 8 Lee Weontae . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 567 "13C chemical shifts" 303 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-10-16 original author . stop_ _Original_release_date 2007-10-16 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the hypothetical novel-fold protein TA0956 from Thermoplasma acidophilum' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17634985 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Koo Bon-Kyung . . 2 Jung Jinwon . . 3 Jung Hyunseob . . 4 Nam 'Hyung Wook' . . 5 Kim 'Yu Sam' . . 6 Yee Adelinda . . 7 Lee Weontae . . stop_ _Journal_abbreviation Proteins _Journal_volume 69 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 444 _Page_last 447 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Chain_1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TA0956 $ta0956 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ta0956 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ta0956 _Molecular_mass 12574.589 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; MTLCAMYNISMAGSHPTTIC VVMDRFLESFSELYDIIDEN DTDVMMDFISRFARTDEIMP EDKTVGFVVVNADKKLMSVS FSDIDENMKKVIKATAEKFK NKGFKVETDM ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 LEU 4 CYS 5 ALA 6 MET 7 TYR 8 ASN 9 ILE 10 SER 11 MET 12 ALA 13 GLY 14 SER 15 HIS 16 PRO 17 THR 18 THR 19 ILE 20 CYS 21 VAL 22 VAL 23 MET 24 ASP 25 ARG 26 PHE 27 LEU 28 GLU 29 SER 30 PHE 31 SER 32 GLU 33 LEU 34 TYR 35 ASP 36 ILE 37 ILE 38 ASP 39 GLU 40 ASN 41 ASP 42 THR 43 ASP 44 VAL 45 MET 46 MET 47 ASP 48 PHE 49 ILE 50 SER 51 ARG 52 PHE 53 ALA 54 ARG 55 THR 56 ASP 57 GLU 58 ILE 59 MET 60 PRO 61 GLU 62 ASP 63 LYS 64 THR 65 VAL 66 GLY 67 PHE 68 VAL 69 VAL 70 VAL 71 ASN 72 ALA 73 ASP 74 LYS 75 LYS 76 LEU 77 MET 78 SER 79 VAL 80 SER 81 PHE 82 SER 83 ASP 84 ILE 85 ASP 86 GLU 87 ASN 88 MET 89 LYS 90 LYS 91 VAL 92 ILE 93 LYS 94 ALA 95 THR 96 ALA 97 GLU 98 LYS 99 PHE 100 LYS 101 ASN 102 LYS 103 GLY 104 PHE 105 LYS 106 VAL 107 GLU 108 THR 109 ASP 110 MET 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 BMRB 15688 TA0956 100.00 110 100.00 100.00 6.64e-72 PDB 2JMK "Solution Structure Of Ta0956" 100.00 111 100.00 100.00 7.24e-72 PDB 2K24 "Automated Nmr Structure Of The Ta0956 By Fapsy" 100.00 110 100.00 100.00 6.64e-72 EMBL CAC12085 "hypothetical protein [Thermoplasma acidophilum]" 100.00 110 100.00 100.00 6.64e-72 REF WP_010901367 "hypothetical protein [Thermoplasma acidophilum]" 100.00 110 100.00 100.00 6.64e-72 stop_ 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 $ta0956 'Thermoplasma acidophilum' 2303 Archaea . Thermoplasma acidophilum ta0956 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 $ta0956 'recombinant technology' . Escherichia coli BL21 (DE3) pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ta0956 1.5 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium azide' 0.01 w/v 'natural abundance' DSS 0.01 w/v 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ta0956 1.5 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium azide' 0.01 w/v 'natural abundance' DSS 0.01 w/v 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 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' 100 . mM 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $citations $citations DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $citations $citations DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $citations $citations 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 HNCACB' '3D HNCO' '3D HNCA' '3D HCCH-TOCSY' '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 TA0956 _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 MET H H 8.219 0.020 1 2 1 1 MET HA H 4.361 0.020 1 3 1 1 MET HB2 H 1.902 0.020 1 4 1 1 MET HB3 H 1.902 0.020 1 5 1 1 MET HG2 H 2.483 0.020 2 6 1 1 MET HG3 H 2.233 0.020 2 7 1 1 MET HE H 1.999 0.020 1 8 1 1 MET CA C 55.607 0.400 1 9 1 1 MET CB C 34.046 0.400 1 10 1 1 MET CE C 16.925 0.400 1 11 1 1 MET N N 122.766 0.400 1 12 2 2 THR H H 8.643 0.020 1 13 2 2 THR HA H 4.293 0.020 1 14 2 2 THR HB H 3.718 0.020 1 15 2 2 THR HG2 H 1.120 0.020 1 16 2 2 THR CA C 62.732 0.400 1 17 2 2 THR CB C 69.704 0.400 1 18 2 2 THR CG2 C 21.913 0.400 1 19 2 2 THR N N 123.156 0.400 1 20 3 3 LEU H H 8.640 0.020 1 21 3 3 LEU HA H 5.141 0.020 1 22 3 3 LEU HB2 H 1.753 0.020 2 23 3 3 LEU HB3 H 1.287 0.020 2 24 3 3 LEU HG H 1.662 0.020 1 25 3 3 LEU HD1 H 0.920 0.020 2 26 3 3 LEU HD2 H 0.847 0.020 2 27 3 3 LEU CA C 53.762 0.400 1 28 3 3 LEU CB C 42.526 0.400 1 29 3 3 LEU CG C 27.519 0.400 1 30 3 3 LEU CD1 C 24.977 0.400 1 31 3 3 LEU CD2 C 23.930 0.400 1 32 3 3 LEU N N 126.903 0.400 1 33 4 4 CYS H H 8.873 0.020 1 34 4 4 CYS HA H 5.097 0.020 1 35 4 4 CYS HB2 H 2.651 0.020 2 36 4 4 CYS HB3 H 2.471 0.020 2 37 4 4 CYS CA C 57.132 0.400 1 38 4 4 CYS CB C 32.817 0.400 1 39 4 4 CYS N N 117.991 0.400 1 40 5 5 ALA H H 9.304 0.020 1 41 5 5 ALA HA H 4.515 0.020 1 42 5 5 ALA HB H 0.643 0.020 1 43 5 5 ALA CA C 49.942 0.400 1 44 5 5 ALA CB C 22.745 0.400 1 45 5 5 ALA N N 123.288 0.400 1 46 6 6 MET H H 7.817 0.020 1 47 6 6 MET HA H 5.352 0.020 1 48 6 6 MET HB2 H 1.674 0.020 2 49 6 6 MET HB3 H 1.799 0.020 2 50 6 6 MET HG2 H 2.434 0.020 2 51 6 6 MET HG3 H 2.267 0.020 2 52 6 6 MET HE H 1.982 0.020 1 53 6 6 MET CA C 53.083 0.400 1 54 6 6 MET CB C 34.901 0.400 1 55 6 6 MET CG C 32.150 0.400 1 56 6 6 MET CE C 16.904 0.400 1 57 6 6 MET N N 118.156 0.400 1 58 7 7 TYR H H 9.320 0.020 1 59 7 7 TYR HA H 5.417 0.020 1 60 7 7 TYR HB2 H 2.956 0.020 2 61 7 7 TYR HB3 H 2.757 0.020 2 62 7 7 TYR HD1 H 6.841 0.020 1 63 7 7 TYR HD2 H 6.841 0.020 1 64 7 7 TYR HE1 H 6.582 0.020 1 65 7 7 TYR HE2 H 6.582 0.020 1 66 7 7 TYR CA C 57.344 0.400 1 67 7 7 TYR CB C 41.963 0.400 1 68 7 7 TYR N N 121.587 0.400 1 69 8 8 ASN H H 9.039 0.020 1 70 8 8 ASN HA H 5.326 0.020 1 71 8 8 ASN HB2 H 2.818 0.020 2 72 8 8 ASN HB3 H 2.666 0.020 2 73 8 8 ASN CA C 53.119 0.400 1 74 8 8 ASN CB C 41.128 0.400 1 75 8 8 ASN N N 120.587 0.400 1 76 9 9 ILE H H 9.168 0.020 1 77 9 9 ILE HA H 4.869 0.020 1 78 9 9 ILE HB H 1.607 0.020 1 79 9 9 ILE HG12 H 0.790 0.020 1 80 9 9 ILE HG13 H 0.790 0.020 1 81 9 9 ILE HG2 H 0.744 0.020 1 82 9 9 ILE HD1 H 0.517 0.020 1 83 9 9 ILE CA C 60.275 0.400 1 84 9 9 ILE CB C 41.851 0.400 1 85 9 9 ILE CG2 C 16.971 0.400 1 86 9 9 ILE CD1 C 13.977 0.400 1 87 9 9 ILE N N 124.016 0.400 1 88 10 10 SER H H 8.496 0.020 1 89 10 10 SER HA H 5.524 0.020 1 90 10 10 SER HB2 H 3.613 0.020 1 91 10 10 SER HB3 H 3.613 0.020 1 92 10 10 SER CA C 57.104 0.400 1 93 10 10 SER CB C 64.632 0.400 1 94 10 10 SER N N 123.101 0.400 1 95 11 11 MET H H 8.444 0.020 1 96 11 11 MET HA H 4.546 0.020 1 97 11 11 MET HB2 H 2.046 0.020 2 98 11 11 MET HB3 H 1.907 0.020 2 99 11 11 MET HG2 H 2.367 0.020 1 100 11 11 MET HG3 H 2.367 0.020 1 101 11 11 MET HE H 1.955 0.020 1 102 11 11 MET CA C 54.935 0.400 1 103 11 11 MET CB C 34.721 0.400 1 104 11 11 MET CG C 32.021 0.400 1 105 11 11 MET N N 123.682 0.400 1 106 12 12 ALA H H 9.079 0.020 1 107 12 12 ALA HA H 4.087 0.020 1 108 12 12 ALA HB H 1.265 0.020 1 109 12 12 ALA CA C 53.270 0.400 1 110 12 12 ALA CB C 17.589 0.400 1 111 12 12 ALA N N 125.371 0.400 1 112 13 13 GLY H H 9.062 0.020 1 113 13 13 GLY HA2 H 3.696 0.020 2 114 13 13 GLY HA3 H 3.992 0.020 2 115 13 13 GLY CA C 45.613 0.400 1 116 13 13 GLY N N 109.210 0.400 1 117 14 14 SER H H 7.891 0.020 1 118 14 14 SER HA H 4.492 0.020 1 119 14 14 SER HB2 H 3.865 0.020 1 120 14 14 SER HB3 H 3.865 0.020 1 121 14 14 SER CA C 57.585 0.400 1 122 14 14 SER CB C 64.964 0.400 1 123 14 14 SER N N 114.980 0.400 1 124 15 15 HIS H H 8.461 0.020 1 125 15 15 HIS HA H 4.894 0.020 1 126 15 15 HIS HB2 H 3.178 0.020 2 127 15 15 HIS HB3 H 3.082 0.020 2 128 15 15 HIS CA C 54.372 0.400 1 129 15 15 HIS CB C 28.481 0.400 1 130 15 15 HIS N N 120.549 0.400 1 131 16 16 PRO HA H 4.539 0.020 1 132 16 16 PRO HB2 H 2.237 0.020 2 133 16 16 PRO HB3 H 2.211 0.020 2 134 16 16 PRO HG2 H 1.916 0.020 2 135 16 16 PRO HG3 H 2.019 0.020 2 136 16 16 PRO HD2 H 3.861 0.020 2 137 16 16 PRO HD3 H 3.466 0.020 2 138 16 16 PRO CA C 63.915 0.400 1 139 16 16 PRO CB C 32.035 0.400 1 140 16 16 PRO CG C 27.713 0.400 1 141 16 16 PRO CD C 50.687 0.400 1 142 17 17 THR H H 8.855 0.020 1 143 17 17 THR HA H 4.550 0.020 1 144 17 17 THR HB H 3.978 0.020 1 145 17 17 THR HG2 H 1.158 0.020 1 146 17 17 THR CA C 62.152 0.400 1 147 17 17 THR CB C 71.293 0.400 1 148 17 17 THR CG2 C 20.766 0.400 1 149 17 17 THR N N 121.561 0.400 1 150 18 18 THR H H 8.578 0.020 1 151 18 18 THR HA H 5.619 0.020 1 152 18 18 THR HB H 4.034 0.020 1 153 18 18 THR HG2 H 1.187 0.020 1 154 18 18 THR CA C 60.670 0.400 1 155 18 18 THR CB C 70.398 0.400 1 156 18 18 THR CG2 C 21.800 0.400 1 157 18 18 THR N N 122.541 0.400 1 158 19 19 ILE H H 8.736 0.020 1 159 19 19 ILE HA H 4.547 0.020 1 160 19 19 ILE HB H 1.889 0.020 1 161 19 19 ILE HG12 H 1.565 0.020 2 162 19 19 ILE HG13 H 1.041 0.020 2 163 19 19 ILE HG2 H 0.949 0.020 1 164 19 19 ILE HD1 H 0.759 0.020 1 165 19 19 ILE CA C 60.158 0.400 1 166 19 19 ILE CB C 42.929 0.400 1 167 19 19 ILE CG2 C 18.414 0.400 1 168 19 19 ILE CD1 C 15.135 0.400 1 169 19 19 ILE N N 121.684 0.400 1 170 20 20 CYS H H 9.134 0.020 1 171 20 20 CYS HA H 5.253 0.020 1 172 20 20 CYS HB2 H 2.799 0.020 1 173 20 20 CYS HB3 H 2.799 0.020 1 174 20 20 CYS CA C 57.737 0.400 1 175 20 20 CYS CB C 45.752 0.400 1 176 20 20 CYS N N 127.038 0.400 1 177 21 21 VAL H H 9.179 0.020 1 178 21 21 VAL HA H 4.789 0.020 1 179 21 21 VAL HB H 1.941 0.020 1 180 21 21 VAL HG1 H 1.200 0.020 2 181 21 21 VAL HG2 H 1.040 0.020 2 182 21 21 VAL CA C 60.052 0.400 1 183 21 21 VAL CB C 36.241 0.400 1 184 21 21 VAL CG1 C 20.001 0.400 1 185 21 21 VAL CG2 C 21.570 0.400 1 186 21 21 VAL N N 126.959 0.400 1 187 22 22 VAL H H 9.301 0.020 1 188 22 22 VAL HA H 4.422 0.020 1 189 22 22 VAL HB H 2.482 0.020 1 190 22 22 VAL HG1 H 1.114 0.020 2 191 22 22 VAL HG2 H 1.089 0.020 2 192 22 22 VAL CA C 62.781 0.400 1 193 22 22 VAL CB C 31.651 0.400 1 194 22 22 VAL CG1 C 22.442 0.400 1 195 22 22 VAL CG2 C 20.008 0.400 1 196 22 22 VAL N N 122.679 0.400 1 197 23 23 MET H H 8.936 0.020 1 198 23 23 MET CA C 56.500 0.400 1 199 23 23 MET CB C 29.752 0.400 1 200 23 23 MET N N 122.724 0.400 1 201 24 24 ASP H H 8.583 0.020 1 202 24 24 ASP HA H 4.479 0.020 1 203 24 24 ASP HB2 H 2.738 0.020 2 204 24 24 ASP HB3 H 2.599 0.020 2 205 24 24 ASP CA C 56.713 0.400 1 206 24 24 ASP CB C 40.510 0.400 1 207 24 24 ASP N N 117.655 0.400 1 208 25 25 ARG H H 7.915 0.020 1 209 25 25 ARG HA H 4.941 0.020 1 210 25 25 ARG HB2 H 1.805 0.020 2 211 25 25 ARG HB3 H 2.386 0.020 2 212 25 25 ARG HG2 H 1.621 0.020 1 213 25 25 ARG HG3 H 1.621 0.020 1 214 25 25 ARG HD2 H 3.325 0.020 2 215 25 25 ARG HD3 H 3.231 0.020 2 216 25 25 ARG CA C 54.996 0.400 1 217 25 25 ARG CB C 31.117 0.400 1 218 25 25 ARG N N 115.474 0.400 1 219 26 26 PHE H H 7.919 0.020 1 220 26 26 PHE HA H 3.873 0.020 1 221 26 26 PHE HB2 H 2.877 0.020 2 222 26 26 PHE HB3 H 3.300 0.020 2 223 26 26 PHE HD1 H 6.594 0.020 1 224 26 26 PHE HD2 H 6.594 0.020 1 225 26 26 PHE CA C 62.605 0.400 1 226 26 26 PHE CB C 40.168 0.400 1 227 26 26 PHE N N 120.467 0.400 1 228 27 27 LEU H H 9.251 0.020 1 229 27 27 LEU HA H 3.610 0.020 1 230 27 27 LEU HB2 H 1.698 0.020 2 231 27 27 LEU HB3 H 1.468 0.020 2 232 27 27 LEU HG H 1.787 0.020 1 233 27 27 LEU HD1 H 0.859 0.020 2 234 27 27 LEU HD2 H 0.923 0.020 2 235 27 27 LEU CA C 58.812 0.400 1 236 27 27 LEU CB C 40.198 0.400 1 237 27 27 LEU CG C 27.212 0.400 1 238 27 27 LEU CD1 C 23.440 0.400 1 239 27 27 LEU CD2 C 24.992 0.400 1 240 27 27 LEU N N 122.213 0.400 1 241 28 28 GLU H H 8.495 0.020 1 242 28 28 GLU HA H 3.917 0.020 1 243 28 28 GLU HB2 H 2.071 0.020 1 244 28 28 GLU HB3 H 2.071 0.020 1 245 28 28 GLU HG2 H 2.408 0.020 2 246 28 28 GLU HG3 H 2.266 0.020 2 247 28 28 GLU CA C 59.267 0.400 1 248 28 28 GLU CB C 29.488 0.400 1 249 28 28 GLU CG C 36.121 0.400 1 250 28 28 GLU N N 121.065 0.400 1 251 29 29 SER H H 7.615 0.020 1 252 29 29 SER HA H 2.667 0.020 1 253 29 29 SER HB2 H 2.923 0.020 2 254 29 29 SER HB3 H 2.825 0.020 2 255 29 29 SER CA C 61.111 0.400 1 256 29 29 SER CB C 62.491 0.400 1 257 29 29 SER N N 115.740 0.400 1 258 30 30 PHE H H 7.931 0.020 1 259 30 30 PHE HA H 4.813 0.020 1 260 30 30 PHE HB2 H 2.340 0.020 2 261 30 30 PHE HB3 H 2.620 0.020 2 262 30 30 PHE HD1 H 7.260 0.020 1 263 30 30 PHE HD2 H 7.260 0.020 1 264 30 30 PHE CA C 56.769 0.400 1 265 30 30 PHE CB C 39.496 0.400 1 266 30 30 PHE N N 126.923 0.400 1 267 31 31 SER H H 7.807 0.020 1 268 31 31 SER HA H 3.792 0.020 1 269 31 31 SER CA C 61.473 0.400 1 270 31 31 SER CB C 62.592 0.400 1 271 31 31 SER N N 112.076 0.400 1 272 32 32 GLU H H 7.793 0.020 1 273 32 32 GLU HA H 4.160 0.020 1 274 32 32 GLU HB2 H 2.209 0.020 1 275 32 32 GLU HB3 H 2.209 0.020 1 276 32 32 GLU HG2 H 2.546 0.020 2 277 32 32 GLU HG3 H 2.431 0.020 2 278 32 32 GLU CA C 59.590 0.400 1 279 32 32 GLU CB C 28.689 0.400 1 280 32 32 GLU CG C 36.756 0.400 1 281 32 32 GLU N N 120.995 0.400 1 282 33 33 LEU H H 8.387 0.020 1 283 33 33 LEU HA H 3.562 0.020 1 284 33 33 LEU HB2 H 2.233 0.020 1 285 33 33 LEU HB3 H 2.233 0.020 1 286 33 33 LEU HG H 1.447 0.020 1 287 33 33 LEU HD1 H 0.813 0.020 2 288 33 33 LEU HD2 H 0.120 0.020 2 289 33 33 LEU CA C 57.042 0.400 1 290 33 33 LEU CB C 40.672 0.400 1 291 33 33 LEU CG C 26.704 0.400 1 292 33 33 LEU CD1 C 26.558 0.400 1 293 33 33 LEU CD2 C 22.070 0.400 1 294 33 33 LEU N N 120.111 0.400 1 295 34 34 TYR H H 7.188 0.020 1 296 34 34 TYR HA H 3.111 0.020 1 297 34 34 TYR HB2 H 2.067 0.020 2 298 34 34 TYR HB3 H 2.765 0.020 2 299 34 34 TYR HD1 H 5.962 0.020 1 300 34 34 TYR HD2 H 5.962 0.020 1 301 34 34 TYR HE1 H 6.439 0.020 1 302 34 34 TYR HE2 H 6.439 0.020 1 303 34 34 TYR CA C 61.229 0.400 1 304 34 34 TYR CB C 36.539 0.400 1 305 34 34 TYR N N 116.634 0.400 1 306 35 35 ASP H H 7.073 0.020 1 307 35 35 ASP HA H 3.993 0.020 1 308 35 35 ASP HB2 H 2.825 0.020 2 309 35 35 ASP HB3 H 2.603 0.020 2 310 35 35 ASP CA C 57.091 0.400 1 311 35 35 ASP CB C 40.828 0.400 1 312 35 35 ASP N N 116.817 0.400 1 313 36 36 ILE H H 7.253 0.020 1 314 36 36 ILE HA H 4.465 0.020 1 315 36 36 ILE HB H 2.018 0.020 1 316 36 36 ILE HG12 H 1.322 0.020 1 317 36 36 ILE HG13 H 1.322 0.020 1 318 36 36 ILE HG2 H 0.837 0.020 1 319 36 36 ILE HD1 H 0.489 0.020 1 320 36 36 ILE CA C 61.655 0.400 1 321 36 36 ILE CB C 39.639 0.400 1 322 36 36 ILE CG2 C 17.479 0.400 1 323 36 36 ILE CD1 C 14.340 0.400 1 324 36 36 ILE N N 108.798 0.400 1 325 37 37 ILE H H 7.500 0.020 1 326 37 37 ILE HA H 3.924 0.020 1 327 37 37 ILE HB H 2.080 0.020 1 328 37 37 ILE HG12 H 1.228 0.020 2 329 37 37 ILE HG13 H 1.655 0.020 2 330 37 37 ILE HG2 H 0.801 0.020 1 331 37 37 ILE HD1 H 0.799 0.020 1 332 37 37 ILE CA C 61.063 0.400 1 333 37 37 ILE CB C 37.858 0.400 1 334 37 37 ILE CG1 C 29.818 0.400 1 335 37 37 ILE CG2 C 18.492 0.400 1 336 37 37 ILE CD1 C 14.480 0.400 1 337 37 37 ILE N N 121.410 0.400 1 338 38 38 ASP H H 8.418 0.020 1 339 38 38 ASP HA H 4.673 0.020 1 340 38 38 ASP HB2 H 2.777 0.020 2 341 38 38 ASP HB3 H 2.463 0.020 2 342 38 38 ASP CA C 52.777 0.400 1 343 38 38 ASP CB C 40.235 0.400 1 344 38 38 ASP N N 117.654 0.400 1 345 39 39 GLU H H 7.710 0.020 1 346 39 39 GLU HA H 4.121 0.020 1 347 39 39 GLU CA C 56.805 0.400 1 348 39 39 GLU CB C 29.414 0.400 1 349 39 39 GLU N N 120.021 0.400 1 350 40 40 ASN H H 8.272 0.020 1 351 40 40 ASN HA H 4.542 0.020 1 352 40 40 ASN HB2 H 2.837 0.020 2 353 40 40 ASN HB3 H 2.574 0.020 2 354 40 40 ASN CA C 53.322 0.400 1 355 40 40 ASN CB C 38.572 0.400 1 356 40 40 ASN N N 118.244 0.400 1 357 41 41 ASP H H 7.686 0.020 1 358 41 41 ASP HA H 3.773 0.020 1 359 41 41 ASP HB2 H 2.627 0.020 1 360 41 41 ASP HB3 H 2.627 0.020 1 361 41 41 ASP CA C 53.483 0.400 1 362 41 41 ASP CB C 42.614 0.400 1 363 41 41 ASP N N 118.844 0.400 1 364 42 42 THR H H 8.573 0.020 1 365 42 42 THR HA H 3.928 0.020 1 366 42 42 THR HB H 4.211 0.020 1 367 42 42 THR HG2 H 1.245 0.020 1 368 42 42 THR CA C 64.831 0.400 1 369 42 42 THR CB C 68.915 0.400 1 370 42 42 THR CG2 C 22.153 0.400 1 371 42 42 THR N N 118.442 0.400 1 372 43 43 ASP H H 8.495 0.020 1 373 43 43 ASP HA H 4.722 0.020 1 374 43 43 ASP HB2 H 3.729 0.020 1 375 43 43 ASP CA C 57.088 0.400 1 376 43 43 ASP CB C 39.770 0.400 1 377 43 43 ASP N N 123.041 0.400 1 378 44 44 VAL H H 7.723 0.020 1 379 44 44 VAL HA H 3.889 0.020 1 380 44 44 VAL HB H 2.151 0.020 1 381 44 44 VAL HG1 H 0.995 0.020 2 382 44 44 VAL HG2 H 0.995 0.020 2 383 44 44 VAL CA C 65.323 0.400 1 384 44 44 VAL CB C 31.682 0.400 1 385 44 44 VAL CG1 C 21.823 0.400 1 386 44 44 VAL N N 119.925 0.400 1 387 45 45 MET H H 7.592 0.020 1 388 45 45 MET HA H 4.324 0.020 1 389 45 45 MET HB2 H 2.141 0.020 1 390 45 45 MET HB3 H 2.141 0.020 1 391 45 45 MET HG2 H 2.551 0.020 2 392 45 45 MET HG3 H 2.468 0.020 2 393 45 45 MET HE H 1.816 0.020 1 394 45 45 MET CA C 57.303 0.400 1 395 45 45 MET CB C 31.363 0.400 1 396 45 45 MET CG C 31.922 0.400 1 397 45 45 MET CE C 16.655 0.400 1 398 45 45 MET N N 120.656 0.400 1 399 46 46 MET H H 8.084 0.020 1 400 46 46 MET HA H 4.278 0.020 1 401 46 46 MET HB2 H 2.760 0.020 2 402 46 46 MET HB3 H 2.676 0.020 2 403 46 46 MET HG2 H 2.226 0.020 2 404 46 46 MET HG3 H 2.106 0.020 2 405 46 46 MET HE H 2.051 0.020 1 406 46 46 MET CA C 58.101 0.400 1 407 46 46 MET CB C 32.346 0.400 1 408 46 46 MET CG C 31.157 0.400 1 409 46 46 MET CE C 16.920 0.400 1 410 46 46 MET N N 118.016 0.400 1 411 47 47 ASP H H 7.934 0.020 1 412 47 47 ASP HA H 4.368 0.020 1 413 47 47 ASP HB2 H 2.719 0.020 1 414 47 47 ASP HB3 H 2.719 0.020 1 415 47 47 ASP CA C 57.273 0.400 1 416 47 47 ASP CB C 41.270 0.400 1 417 47 47 ASP N N 121.020 0.400 1 418 48 48 PHE H H 7.815 0.020 1 419 48 48 PHE HA H 4.086 0.020 1 420 48 48 PHE HB2 H 3.491 0.020 2 421 48 48 PHE HB3 H 3.100 0.020 2 422 48 48 PHE HD1 H 7.083 0.020 1 423 48 48 PHE HD2 H 7.083 0.020 1 424 48 48 PHE HE1 H 6.886 0.020 1 425 48 48 PHE HE2 H 6.886 0.020 1 426 48 48 PHE CA C 62.267 0.400 1 427 48 48 PHE CB C 39.330 0.400 1 428 48 48 PHE N N 122.669 0.400 1 429 49 49 ILE H H 8.452 0.020 1 430 49 49 ILE HA H 3.347 0.020 1 431 49 49 ILE HB H 1.977 0.020 1 432 49 49 ILE HG12 H 1.020 0.020 2 433 49 49 ILE HG13 H 2.042 0.020 2 434 49 49 ILE HG2 H 0.910 0.020 1 435 49 49 ILE HD1 H 0.923 0.020 1 436 49 49 ILE CA C 66.033 0.400 1 437 49 49 ILE CB C 38.693 0.400 1 438 49 49 ILE CG1 C 29.919 0.400 1 439 49 49 ILE CG2 C 17.137 0.400 1 440 49 49 ILE CD1 C 14.079 0.400 1 441 49 49 ILE N N 119.061 0.400 1 442 50 50 SER H H 8.048 0.020 1 443 50 50 SER HA H 4.023 0.020 1 444 50 50 SER HB2 H 3.926 0.020 1 445 50 50 SER HB3 H 3.926 0.020 1 446 50 50 SER CA C 61.213 0.400 1 447 50 50 SER CB C 62.716 0.400 1 448 50 50 SER N N 113.600 0.400 1 449 51 51 ARG H H 7.691 0.020 1 450 51 51 ARG HA H 4.635 0.020 1 451 51 51 ARG CA C 58.871 0.400 1 452 51 51 ARG CB C 31.193 0.400 1 453 51 51 ARG N N 118.927 0.400 1 454 52 52 PHE H H 7.503 0.020 1 455 52 52 PHE HA H 4.534 0.020 1 456 52 52 PHE HB2 H 2.920 0.020 2 457 52 52 PHE HB3 H 1.864 0.020 2 458 52 52 PHE HD1 H 6.526 0.020 1 459 52 52 PHE HD2 H 6.526 0.020 1 460 52 52 PHE HE1 H 7.035 0.020 1 461 52 52 PHE HE2 H 7.035 0.020 1 462 52 52 PHE CA C 59.900 0.400 1 463 52 52 PHE CB C 40.688 0.400 1 464 52 52 PHE N N 113.369 0.400 1 465 53 53 ALA H H 8.433 0.020 1 466 53 53 ALA HA H 4.343 0.020 1 467 53 53 ALA HB H 1.449 0.020 1 468 53 53 ALA CA C 53.284 0.400 1 469 53 53 ALA CB C 19.343 0.400 1 470 53 53 ALA N N 121.298 0.400 1 471 54 54 ARG H H 8.949 0.020 1 472 54 54 ARG CA C 57.451 0.400 1 473 54 54 ARG CB C 31.127 0.400 1 474 54 54 ARG N N 123.728 0.400 1 475 55 55 THR H H 8.716 0.020 1 476 55 55 THR HA H 4.404 0.020 1 477 55 55 THR HB H 4.364 0.020 1 478 55 55 THR HG2 H 1.177 0.020 1 479 55 55 THR CA C 61.838 0.400 1 480 55 55 THR CB C 69.664 0.400 1 481 55 55 THR CG2 C 21.650 0.400 1 482 55 55 THR N N 115.567 0.400 1 483 56 56 ASP H H 8.365 0.020 1 484 56 56 ASP HA H 4.593 0.020 1 485 56 56 ASP HB2 H 2.692 0.020 2 486 56 56 ASP HB3 H 2.651 0.020 2 487 56 56 ASP CA C 52.744 0.400 1 488 56 56 ASP CB C 40.955 0.400 1 489 56 56 ASP N N 121.715 0.400 1 490 57 57 GLU H H 8.103 0.020 1 491 57 57 GLU HA H 3.944 0.020 1 492 57 57 GLU HB2 H 1.820 0.020 1 493 57 57 GLU HB3 H 1.820 0.020 1 494 57 57 GLU HG2 H 2.179 0.020 1 495 57 57 GLU HG3 H 2.179 0.020 1 496 57 57 GLU CA C 56.566 0.400 1 497 57 57 GLU CB C 30.303 0.400 1 498 57 57 GLU CG C 36.062 0.400 1 499 57 57 GLU N N 119.540 0.400 1 500 58 58 ILE H H 8.032 0.020 1 501 58 58 ILE HA H 3.766 0.020 1 502 58 58 ILE HB H 1.652 0.020 1 503 58 58 ILE HG12 H 1.578 0.020 2 504 58 58 ILE HG13 H 1.039 0.020 2 505 58 58 ILE HG2 H 0.812 0.020 1 506 58 58 ILE HD1 H 0.793 0.020 1 507 58 58 ILE CA C 61.925 0.400 1 508 58 58 ILE CB C 37.780 0.400 1 509 58 58 ILE CG2 C 17.634 0.400 1 510 58 58 ILE CD1 C 13.082 0.400 1 511 58 58 ILE N N 123.203 0.400 1 512 59 59 MET H H 8.513 0.020 1 513 59 59 MET HA H 4.997 0.020 1 514 59 59 MET HB2 H 2.742 0.020 2 515 59 59 MET HB3 H 2.522 0.020 2 516 59 59 MET HG2 H 2.205 0.020 2 517 59 59 MET HG3 H 1.969 0.020 2 518 59 59 MET CA C 52.055 0.400 1 519 59 59 MET CB C 31.488 0.400 1 520 59 59 MET N N 129.266 0.400 1 521 60 60 PRO HA H 4.204 0.020 1 522 60 60 PRO HB2 H 2.306 0.020 2 523 60 60 PRO HB3 H 1.824 0.020 2 524 60 60 PRO HD3 H 3.772 0.020 2 525 60 60 PRO CA C 65.296 0.400 1 526 60 60 PRO CB C 31.926 0.400 1 527 60 60 PRO CD C 50.615 0.400 1 528 61 61 GLU H H 8.349 0.020 1 529 61 61 GLU HA H 4.125 0.020 1 530 61 61 GLU HB2 H 2.059 0.020 2 531 61 61 GLU HB3 H 1.913 0.020 2 532 61 61 GLU HG2 H 2.202 0.020 2 533 61 61 GLU HG3 H 2.132 0.020 2 534 61 61 GLU CA C 56.893 0.400 1 535 61 61 GLU CB C 29.325 0.400 1 536 61 61 GLU CG C 36.779 0.400 1 537 61 61 GLU N N 113.170 0.400 1 538 62 62 ASP H H 7.488 0.020 1 539 62 62 ASP HA H 4.553 0.020 1 540 62 62 ASP HB2 H 2.788 0.020 2 541 62 62 ASP HB3 H 2.562 0.020 2 542 62 62 ASP CA C 55.738 0.400 1 543 62 62 ASP CB C 40.969 0.400 1 544 62 62 ASP N N 120.883 0.400 1 545 63 63 LYS H H 7.898 0.020 1 546 63 63 LYS HA H 4.584 0.020 1 547 63 63 LYS HB2 H 1.612 0.020 2 548 63 63 LYS HB3 H 1.540 0.020 2 549 63 63 LYS HG2 H 1.341 0.020 2 550 63 63 LYS HG3 H 1.141 0.020 2 551 63 63 LYS HD2 H 1.529 0.020 1 552 63 63 LYS HD3 H 1.529 0.020 1 553 63 63 LYS HE2 H 2.843 0.020 1 554 63 63 LYS HE3 H 2.843 0.020 1 555 63 63 LYS CA C 54.937 0.400 1 556 63 63 LYS CB C 36.304 0.400 1 557 63 63 LYS CG C 24.655 0.400 1 558 63 63 LYS CD C 29.061 0.400 1 559 63 63 LYS N N 120.381 0.400 1 560 64 64 THR H H 8.697 0.020 1 561 64 64 THR HA H 4.442 0.020 1 562 64 64 THR HB H 3.826 0.020 1 563 64 64 THR HG2 H 0.621 0.020 1 564 64 64 THR CA C 61.380 0.400 1 565 64 64 THR CB C 67.747 0.400 1 566 64 64 THR CG2 C 23.436 0.400 1 567 64 64 THR N N 123.099 0.400 1 568 65 65 VAL H H 8.638 0.020 1 569 65 65 VAL HA H 4.276 0.020 1 570 65 65 VAL HB H 2.725 0.020 1 571 65 65 VAL HG1 H 0.881 0.020 2 572 65 65 VAL HG2 H 0.775 0.020 2 573 65 65 VAL CA C 60.969 0.400 1 574 65 65 VAL CB C 32.162 0.400 1 575 65 65 VAL CG1 C 23.046 0.400 1 576 65 65 VAL CG2 C 18.798 0.400 1 577 65 65 VAL N N 119.026 0.400 1 578 66 66 GLY H H 6.450 0.020 1 579 66 66 GLY HA2 H 4.157 0.020 2 580 66 66 GLY HA3 H 3.882 0.020 2 581 66 66 GLY CA C 45.015 0.400 1 582 66 66 GLY N N 105.676 0.400 1 583 67 67 PHE H H 8.137 0.020 1 584 67 67 PHE HA H 4.992 0.020 1 585 67 67 PHE HB2 H 2.705 0.020 2 586 67 67 PHE HB3 H 2.538 0.020 2 587 67 67 PHE HD1 H 6.880 0.020 1 588 67 67 PHE HD2 H 6.880 0.020 1 589 67 67 PHE CA C 56.196 0.400 1 590 67 67 PHE CB C 42.729 0.400 1 591 67 67 PHE N N 116.670 0.400 1 592 68 68 VAL H H 8.801 0.020 1 593 68 68 VAL HA H 4.723 0.020 1 594 68 68 VAL HB H 1.762 0.020 1 595 68 68 VAL HG1 H 0.790 0.020 2 596 68 68 VAL HG2 H 0.400 0.020 2 597 68 68 VAL CA C 60.994 0.400 1 598 68 68 VAL CB C 33.755 0.400 1 599 68 68 VAL CG1 C 21.167 0.400 1 600 68 68 VAL CG2 C 20.433 0.400 1 601 68 68 VAL N N 124.854 0.400 1 602 69 69 VAL H H 9.141 0.020 1 603 69 69 VAL HA H 4.907 0.020 1 604 69 69 VAL HB H 2.064 0.020 1 605 69 69 VAL HG1 H 0.850 0.020 2 606 69 69 VAL HG2 H 0.850 0.020 2 607 69 69 VAL CA C 61.342 0.400 1 608 69 69 VAL CB C 33.104 0.400 1 609 69 69 VAL CG2 C 20.926 0.400 1 610 69 69 VAL N N 129.367 0.400 1 611 70 70 VAL H H 9.117 0.020 1 612 70 70 VAL HA H 4.898 0.020 1 613 70 70 VAL HB H 1.988 0.020 1 614 70 70 VAL HG1 H 0.907 0.020 2 615 70 70 VAL HG2 H 0.833 0.020 2 616 70 70 VAL CA C 60.313 0.400 1 617 70 70 VAL CB C 35.334 0.400 1 618 70 70 VAL CG1 C 21.262 0.400 1 619 70 70 VAL CG2 C 22.099 0.400 1 620 70 70 VAL N N 125.083 0.400 1 621 71 71 ASN H H 9.132 0.020 1 622 71 71 ASN HA H 5.248 0.020 1 623 71 71 ASN HB2 H 2.681 0.020 2 624 71 71 ASN HB3 H 2.914 0.020 2 625 71 71 ASN HD21 H 7.337 0.020 2 626 71 71 ASN HD22 H 7.884 0.020 2 627 71 71 ASN CA C 51.907 0.400 1 628 71 71 ASN CB C 39.668 0.400 1 629 71 71 ASN N N 127.175 0.400 1 630 71 71 ASN ND2 N 114.047 0.400 1 631 72 72 ALA H H 8.952 0.020 1 632 72 72 ALA HA H 4.245 0.020 1 633 72 72 ALA HB H 1.670 0.020 1 634 72 72 ALA CA C 55.177 0.400 1 635 72 72 ALA CB C 19.271 0.400 1 636 72 72 ALA N N 126.767 0.400 1 637 73 73 ASP H H 8.219 0.020 1 638 73 73 ASP HA H 4.407 0.020 1 639 73 73 ASP HB2 H 2.676 0.020 1 640 73 73 ASP HB3 H 2.676 0.020 1 641 73 73 ASP CA C 57.073 0.400 1 642 73 73 ASP CB C 41.104 0.400 1 643 73 73 ASP N N 118.126 0.400 1 644 74 74 LYS H H 7.462 0.020 1 645 74 74 LYS HA H 4.081 0.020 1 646 74 74 LYS HB2 H 1.877 0.020 2 647 74 74 LYS HB3 H 1.155 0.020 2 648 74 74 LYS HG2 H 1.382 0.020 2 649 74 74 LYS HG3 H 1.284 0.020 2 650 74 74 LYS CA C 55.410 0.400 1 651 74 74 LYS CB C 33.409 0.400 1 652 74 74 LYS CG C 25.455 0.400 1 653 74 74 LYS N N 115.219 0.400 1 654 75 75 LYS H H 7.472 0.020 1 655 75 75 LYS HA H 4.507 0.020 1 656 75 75 LYS HB2 H 1.660 0.020 1 657 75 75 LYS HB3 H 1.660 0.020 1 658 75 75 LYS CA C 56.586 0.400 1 659 75 75 LYS CB C 29.048 0.400 1 660 75 75 LYS N N 115.907 0.400 1 661 76 76 LEU H H 7.764 0.020 1 662 76 76 LEU HA H 5.173 0.020 1 663 76 76 LEU HB2 H 1.571 0.020 2 664 76 76 LEU HB3 H 1.473 0.020 2 665 76 76 LEU HG H 1.430 0.020 1 666 76 76 LEU HD1 H 0.811 0.020 2 667 76 76 LEU HD2 H 0.857 0.020 2 668 76 76 LEU CA C 53.779 0.400 1 669 76 76 LEU CB C 46.440 0.400 1 670 76 76 LEU CG C 26.586 0.400 1 671 76 76 LEU CD1 C 24.732 0.400 1 672 76 76 LEU CD2 C 24.030 0.400 1 673 76 76 LEU N N 118.833 0.400 1 674 77 77 MET H H 8.765 0.020 1 675 77 77 MET HA H 5.515 0.020 1 676 77 77 MET HB2 H 1.873 0.020 2 677 77 77 MET HB3 H 1.777 0.020 2 678 77 77 MET HG2 H 2.116 0.020 2 679 77 77 MET HG3 H 2.027 0.020 2 680 77 77 MET CA C 54.488 0.400 1 681 77 77 MET CB C 37.074 0.400 1 682 77 77 MET CG C 32.189 0.400 1 683 77 77 MET N N 123.849 0.400 1 684 78 78 SER H H 9.213 0.020 1 685 78 78 SER HA H 5.538 0.020 1 686 78 78 SER HB2 H 3.731 0.020 2 687 78 78 SER HB3 H 3.619 0.020 2 688 78 78 SER CA C 56.394 0.400 1 689 78 78 SER CB C 65.070 0.400 1 690 78 78 SER N N 121.903 0.400 1 691 79 79 VAL H H 8.588 0.020 1 692 79 79 VAL HA H 4.733 0.020 1 693 79 79 VAL HB H 2.009 0.020 1 694 79 79 VAL HG1 H 0.962 0.020 2 695 79 79 VAL HG2 H 0.922 0.020 2 696 79 79 VAL CA C 55.284 0.400 1 697 79 79 VAL CB C 34.929 0.400 1 698 79 79 VAL CG1 C 21.879 0.400 1 699 79 79 VAL CG2 C 21.444 0.400 1 700 79 79 VAL N N 124.732 0.400 1 701 80 80 SER H H 8.497 0.020 1 702 80 80 SER HA H 4.426 0.020 1 703 80 80 SER CA C 56.490 0.400 1 704 80 80 SER CB C 64.546 0.400 1 705 80 80 SER N N 123.027 0.400 1 706 81 81 PHE H H 8.535 0.020 1 707 81 81 PHE HA H 5.292 0.020 1 708 81 81 PHE HB2 H 2.659 0.020 2 709 81 81 PHE HB3 H 2.766 0.020 2 710 81 81 PHE HD1 H 6.746 0.020 1 711 81 81 PHE HD2 H 6.746 0.020 1 712 81 81 PHE HE1 H 6.419 0.020 1 713 81 81 PHE HE2 H 6.419 0.020 1 714 81 81 PHE HZ H 6.579 0.020 1 715 81 81 PHE CA C 56.817 0.400 1 716 81 81 PHE CB C 46.174 0.400 1 717 81 81 PHE N N 124.728 0.400 1 718 82 82 SER H H 8.376 0.020 1 719 82 82 SER HA H 4.546 0.020 1 720 82 82 SER HB2 H 3.788 0.020 2 721 82 82 SER HB3 H 3.707 0.020 2 722 82 82 SER CA C 57.206 0.400 1 723 82 82 SER CB C 65.173 0.400 1 724 82 82 SER N N 112.815 0.400 1 725 83 83 ASP H H 8.377 0.020 1 726 83 83 ASP HA H 4.331 0.020 1 727 83 83 ASP HB2 H 2.787 0.020 2 728 83 83 ASP HB3 H 2.621 0.020 2 729 83 83 ASP CA C 55.781 0.400 1 730 83 83 ASP CB C 39.651 0.400 1 731 83 83 ASP N N 116.696 0.400 1 732 84 84 ILE H H 7.346 0.020 1 733 84 84 ILE HA H 4.570 0.020 1 734 84 84 ILE HB H 1.755 0.020 1 735 84 84 ILE HG12 H 1.195 0.020 2 736 84 84 ILE HG13 H 0.728 0.020 2 737 84 84 ILE HG2 H 0.872 0.020 1 738 84 84 ILE HD1 H 0.340 0.020 1 739 84 84 ILE CA C 59.241 0.400 1 740 84 84 ILE CB C 41.912 0.400 1 741 84 84 ILE CG1 C 25.337 0.400 1 742 84 84 ILE CG2 C 18.381 0.400 1 743 84 84 ILE CD1 C 15.213 0.400 1 744 84 84 ILE N N 110.323 0.400 1 745 85 85 ASP H H 8.155 0.020 1 746 85 85 ASP HA H 4.455 0.020 1 747 85 85 ASP HB2 H 2.912 0.020 2 748 85 85 ASP HB3 H 2.568 0.020 2 749 85 85 ASP CA C 53.878 0.400 1 750 85 85 ASP CB C 42.357 0.400 1 751 85 85 ASP N N 120.159 0.400 1 752 86 86 GLU H H 8.604 0.020 1 753 86 86 GLU HA H 3.792 0.020 1 754 86 86 GLU HB2 H 1.995 0.020 1 755 86 86 GLU HB3 H 1.995 0.020 1 756 86 86 GLU HG2 H 2.293 0.020 1 757 86 86 GLU HG3 H 2.293 0.020 1 758 86 86 GLU CA C 59.397 0.400 1 759 86 86 GLU CB C 29.728 0.400 1 760 86 86 GLU CG C 35.903 0.400 1 761 86 86 GLU N N 119.646 0.400 1 762 87 87 ASN H H 8.433 0.020 1 763 87 87 ASN HA H 4.369 0.020 1 764 87 87 ASN HB2 H 2.797 0.020 2 765 87 87 ASN HB3 H 2.694 0.020 2 766 87 87 ASN CA C 56.529 0.400 1 767 87 87 ASN CB C 37.870 0.400 1 768 87 87 ASN N N 118.172 0.400 1 769 88 88 MET H H 8.118 0.020 1 770 88 88 MET HA H 4.141 0.020 1 771 88 88 MET HB2 H 2.139 0.020 2 772 88 88 MET HB3 H 1.833 0.020 2 773 88 88 MET HG2 H 2.400 0.020 1 774 88 88 MET HG3 H 2.400 0.020 1 775 88 88 MET HE H 2.032 0.020 1 776 88 88 MET CA C 57.749 0.400 1 777 88 88 MET CB C 32.143 0.400 1 778 88 88 MET CG C 32.565 0.400 1 779 88 88 MET CE C 17.177 0.400 1 780 88 88 MET N N 121.018 0.400 1 781 89 89 LYS H H 8.176 0.020 1 782 89 89 LYS HA H 3.449 0.020 1 783 89 89 LYS HB2 H 1.860 0.020 2 784 89 89 LYS HB3 H 1.704 0.020 2 785 89 89 LYS CA C 60.643 0.400 1 786 89 89 LYS CB C 32.850 0.400 1 787 89 89 LYS N N 118.334 0.400 1 788 90 90 LYS H H 7.494 0.020 1 789 90 90 LYS HA H 3.858 0.020 1 790 90 90 LYS HB2 H 1.909 0.020 1 791 90 90 LYS HB3 H 1.909 0.020 1 792 90 90 LYS HG2 H 1.615 0.020 2 793 90 90 LYS HG3 H 1.364 0.020 2 794 90 90 LYS HD2 H 1.625 0.020 2 795 90 90 LYS HD3 H 1.351 0.020 2 796 90 90 LYS HE2 H 2.907 0.020 1 797 90 90 LYS HE3 H 2.907 0.020 1 798 90 90 LYS CA C 59.889 0.400 1 799 90 90 LYS CB C 32.442 0.400 1 800 90 90 LYS CG C 26.261 0.400 1 801 90 90 LYS CD C 25.260 0.400 1 802 90 90 LYS N N 116.659 0.400 1 803 91 91 VAL H H 7.550 0.020 1 804 91 91 VAL HA H 3.853 0.020 1 805 91 91 VAL HB H 2.056 0.020 1 806 91 91 VAL HG1 H 1.002 0.020 2 807 91 91 VAL HG2 H 0.955 0.020 2 808 91 91 VAL CA C 65.698 0.400 1 809 91 91 VAL CB C 31.825 0.400 1 810 91 91 VAL CG1 C 21.898 0.400 1 811 91 91 VAL CG2 C 22.294 0.400 1 812 91 91 VAL N N 119.325 0.400 1 813 92 92 ILE H H 8.568 0.020 1 814 92 92 ILE HA H 3.486 0.020 1 815 92 92 ILE HB H 1.496 0.020 1 816 92 92 ILE HG12 H 1.633 0.020 1 817 92 92 ILE HG13 H 1.633 0.020 1 818 92 92 ILE HG2 H 0.545 0.020 1 819 92 92 ILE HD1 H -0.353 0.020 1 820 92 92 ILE CA C 67.146 0.400 1 821 92 92 ILE CB C 37.702 0.400 1 822 92 92 ILE CG2 C 17.720 0.400 1 823 92 92 ILE CD1 C 13.097 0.400 1 824 92 92 ILE N N 123.574 0.400 1 825 93 93 LYS H H 8.331 0.020 1 826 93 93 LYS HA H 3.767 0.020 1 827 93 93 LYS HB2 H 1.920 0.020 2 828 93 93 LYS HB3 H 1.825 0.020 2 829 93 93 LYS HG2 H 1.452 0.020 2 830 93 93 LYS HG3 H 1.382 0.020 2 831 93 93 LYS CA C 60.771 0.400 1 832 93 93 LYS CB C 32.679 0.400 1 833 93 93 LYS N N 119.669 0.400 1 834 94 94 ALA H H 7.747 0.020 1 835 94 94 ALA HA H 4.080 0.020 1 836 94 94 ALA HB H 1.414 0.020 1 837 94 94 ALA CA C 55.040 0.400 1 838 94 94 ALA CB C 18.060 0.400 1 839 94 94 ALA N N 119.355 0.400 1 840 95 95 THR H H 8.108 0.020 1 841 95 95 THR HA H 3.549 0.020 1 842 95 95 THR HB H 4.129 0.020 1 843 95 95 THR HG2 H 0.557 0.020 1 844 95 95 THR CA C 66.938 0.400 1 845 95 95 THR CB C 67.950 0.400 1 846 95 95 THR CG2 C 21.188 0.400 1 847 95 95 THR N N 116.173 0.400 1 848 96 96 ALA H H 8.627 0.020 1 849 96 96 ALA HA H 3.889 0.020 1 850 96 96 ALA HB H 1.486 0.020 1 851 96 96 ALA CA C 54.998 0.400 1 852 96 96 ALA CB C 18.071 0.400 1 853 96 96 ALA N N 123.001 0.400 1 854 97 97 GLU H H 8.166 0.020 1 855 97 97 GLU HA H 3.828 0.020 1 856 97 97 GLU HB2 H 2.001 0.020 1 857 97 97 GLU HB3 H 2.001 0.020 1 858 97 97 GLU HG2 H 2.474 0.020 2 859 97 97 GLU HG3 H 2.245 0.020 2 860 97 97 GLU CA C 59.191 0.400 1 861 97 97 GLU CB C 29.519 0.400 1 862 97 97 GLU CG C 36.727 0.400 1 863 97 97 GLU N N 114.473 0.400 1 864 98 98 LYS H H 7.428 0.020 1 865 98 98 LYS HA H 3.800 0.020 1 866 98 98 LYS HB2 H 1.372 0.020 2 867 98 98 LYS HB3 H 1.126 0.020 2 868 98 98 LYS HG2 H 2.174 0.020 2 869 98 98 LYS HD2 H 1.322 0.020 2 870 98 98 LYS HD3 H 0.944 0.020 2 871 98 98 LYS CA C 59.360 0.400 1 872 98 98 LYS CB C 31.565 0.400 1 873 98 98 LYS CD C 24.844 0.400 1 874 98 98 LYS N N 120.043 0.400 1 875 99 99 PHE H H 7.977 0.020 1 876 99 99 PHE HA H 3.979 0.020 1 877 99 99 PHE HB2 H 2.504 0.020 2 878 99 99 PHE HB3 H 3.335 0.020 2 879 99 99 PHE HD1 H 6.913 0.020 1 880 99 99 PHE HD2 H 6.913 0.020 1 881 99 99 PHE HE1 H 6.354 0.020 1 882 99 99 PHE HE2 H 6.354 0.020 1 883 99 99 PHE HZ H 7.154 0.020 1 884 99 99 PHE CA C 62.485 0.400 1 885 99 99 PHE CB C 36.940 0.400 1 886 99 99 PHE N N 114.873 0.400 1 887 100 100 LYS H H 8.038 0.020 1 888 100 100 LYS HA H 4.755 0.020 1 889 100 100 LYS HE2 H 2.692 0.020 2 890 100 100 LYS HE3 H 2.539 0.020 2 891 100 100 LYS CA C 59.829 0.400 1 892 100 100 LYS CB C 32.395 0.400 1 893 100 100 LYS CE C 42.770 0.400 1 894 100 100 LYS N N 122.325 0.400 1 895 101 101 ASN H H 8.240 0.020 1 896 101 101 ASN HA H 4.592 0.020 1 897 101 101 ASN HB2 H 3.245 0.020 2 898 101 101 ASN HB3 H 2.949 0.020 2 899 101 101 ASN HD21 H 7.303 0.020 2 900 101 101 ASN HD22 H 7.026 0.020 2 901 101 101 ASN CA C 55.123 0.400 1 902 101 101 ASN CB C 38.098 0.400 1 903 101 101 ASN N N 117.649 0.400 1 904 101 101 ASN ND2 N 112.448 0.400 1 905 102 102 LYS H H 7.535 0.020 1 906 102 102 LYS HA H 4.628 0.020 1 907 102 102 LYS CA C 56.149 0.400 1 908 102 102 LYS CB C 33.258 0.400 1 909 102 102 LYS N N 117.674 0.400 1 910 103 103 GLY H H 7.665 0.020 1 911 103 103 GLY HA2 H 4.074 0.020 2 912 103 103 GLY HA3 H 3.743 0.020 2 913 103 103 GLY CA C 45.565 0.400 1 914 103 103 GLY N N 105.411 0.400 1 915 104 104 PHE H H 7.470 0.020 1 916 104 104 PHE HA H 4.324 0.020 1 917 104 104 PHE HB2 H 2.640 0.020 2 918 104 104 PHE HB3 H 2.393 0.020 2 919 104 104 PHE HD1 H 7.043 0.020 1 920 104 104 PHE HD2 H 7.043 0.020 1 921 104 104 PHE CA C 58.698 0.400 1 922 104 104 PHE CB C 39.407 0.400 1 923 104 104 PHE N N 116.783 0.400 1 924 105 105 LYS H H 8.395 0.020 1 925 105 105 LYS HA H 4.513 0.020 1 926 105 105 LYS HB2 H 1.887 0.020 1 927 105 105 LYS HB3 H 1.887 0.020 1 928 105 105 LYS HG2 H 1.536 0.020 2 929 105 105 LYS HG3 H 1.624 0.020 2 930 105 105 LYS HD2 H 1.531 0.020 2 931 105 105 LYS HD3 H 1.341 0.020 2 932 105 105 LYS HE2 H 1.352 0.020 1 933 105 105 LYS CA C 56.116 0.400 1 934 105 105 LYS CB C 32.611 0.400 1 935 105 105 LYS CG C 24.960 0.400 1 936 105 105 LYS N N 123.454 0.400 1 937 106 106 VAL H H 8.556 0.020 1 938 106 106 VAL HA H 4.816 0.020 1 939 106 106 VAL HB H 1.796 0.020 1 940 106 106 VAL HG1 H 0.874 0.020 2 941 106 106 VAL HG2 H 0.654 0.020 2 942 106 106 VAL CA C 61.533 0.400 1 943 106 106 VAL CB C 34.602 0.400 1 944 106 106 VAL CG1 C 21.700 0.400 1 945 106 106 VAL CG2 C 21.235 0.400 1 946 106 106 VAL N N 126.707 0.400 1 947 107 107 GLU H H 8.683 0.020 1 948 107 107 GLU HA H 4.798 0.020 1 949 107 107 GLU HB2 H 2.015 0.020 2 950 107 107 GLU HB3 H 1.909 0.020 2 951 107 107 GLU HG2 H 2.203 0.020 1 952 107 107 GLU HG3 H 2.203 0.020 1 953 107 107 GLU CA C 54.591 0.400 1 954 107 107 GLU CB C 32.080 0.400 1 955 107 107 GLU CG C 35.939 0.400 1 956 107 107 GLU N N 128.754 0.400 1 957 108 108 THR H H 8.668 0.020 1 958 108 108 THR HA H 5.240 0.020 1 959 108 108 THR HB H 3.967 0.020 1 960 108 108 THR HG2 H 1.027 0.020 1 961 108 108 THR CA C 59.429 0.400 1 962 108 108 THR CB C 71.564 0.400 1 963 108 108 THR CG2 C 21.592 0.400 1 964 108 108 THR N N 114.082 0.400 1 965 109 109 ASP H H 8.610 0.020 1 966 109 109 ASP HA H 4.806 0.020 1 967 109 109 ASP HB2 H 2.794 0.020 2 968 109 109 ASP HB3 H 2.600 0.020 2 969 109 109 ASP CA C 53.488 0.400 1 970 109 109 ASP CB C 41.795 0.400 1 971 109 109 ASP N N 123.043 0.400 1 972 110 110 MET H H 8.636 0.020 1 973 110 110 MET HA H 5.059 0.020 1 974 110 110 MET HB2 H 1.976 0.020 2 975 110 110 MET HB3 H 2.166 0.020 2 976 110 110 MET HG2 H 2.462 0.020 2 977 110 110 MET HG3 H 2.636 0.020 2 978 110 110 MET CA C 53.355 0.400 1 979 110 110 MET CB C 32.447 0.400 1 980 110 110 MET N N 121.217 0.400 1 stop_ save_