data_27036 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PR-R7 from staphylocoagulase of S. aureus Newman D2 Tager 104 strain ; _BMRB_accession_number 27036 _BMRB_flat_file_name bmr27036.str _Entry_type original _Submission_date 2017-02-17 _Accession_date 2017-02-17 _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 Voehler Markus W. . 2 Bock Paul E. . 3 'Maddur Appajaiah' Ashoka . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 340 "13C chemical shifts" 273 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-06 update BMRB 'update entry citation' 2017-09-15 original author 'original release' stop_ _Original_release_date 2017-02-20 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Carbon and amide detect backbone assignment methods of a novel repeat protein from the staphylocoagulase in S. aureus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28819722 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Voehler Markus . . 2 Ashoka 'Maddur Appajaiah' A. . 3 Meiler Jens . . 4 Bock Paul E. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 11 _Journal_issue 2 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 243 _Page_last 249 _Year 2017 _Details . loop_ _Keyword 'Bacterial endocarditis' 'Direct detect carbon' NMR 'backbone assignment' cloting 'intrinsically disordered protein (IDP)' staphylocoagulase stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'prr7 dissordered protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'prr7 dissordered protein' $PR-R7 stop_ _System_molecular_weight 8886 _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PR-R7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PR-R7 _Molecular_mass . _Mol_thiol_state 'all free' _Details 'combination of two C-terminal staphylocoagulase repeats' ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; SETTEASHYPARPQFNKTPK YVKYRDAGTGIREYNDGTFG YEARPTYKKPSETNAYNVTT HADGTATYGSRVTKC ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLU 3 THR 4 THR 5 GLU 6 ALA 7 SER 8 HIS 9 TYR 10 PRO 11 ALA 12 ARG 13 PRO 14 GLN 15 PHE 16 ASN 17 LYS 18 THR 19 PRO 20 LYS 21 TYR 22 VAL 23 LYS 24 TYR 25 ARG 26 ASP 27 ALA 28 GLY 29 THR 30 GLY 31 ILE 32 ARG 33 GLU 34 TYR 35 ASN 36 ASP 37 GLY 38 THR 39 PHE 40 GLY 41 TYR 42 GLU 43 ALA 44 ARG 45 PRO 46 THR 47 TYR 48 LYS 49 LYS 50 PRO 51 SER 52 GLU 53 THR 54 ASN 55 ALA 56 TYR 57 ASN 58 VAL 59 THR 60 THR 61 HIS 62 ALA 63 ASP 64 GLY 65 THR 66 ALA 67 THR 68 TYR 69 GLY 70 SER 71 ARG 72 VAL 73 THR 74 LYS 75 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Details $PR-R7 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 'Newman D2 Tager 104' 'Genbank AY225090.2' 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 $PR-R7 'recombinant technology' . Escherichia coli . pET30b(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '350ul protein solution in 4mm tube with H2O inside 5mm tube filled with 200ul D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PR-R7 1 mM '[U-100% 13C; U-100% 15N]' 'potassium chloride' 150 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' FPR-CK 100 uM 'natural abundance' FFR-CK 100 uM 'natural abundance' DSS 500 uM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '250ul protein in 3mm tube' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PR-R7 1 mM '[U-100% 13C; U-100% 15N]' 'potassium chloride' 150 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' FPR-CK 100 uM 'natural abundance' FFR-CK 100 uM 'natural abundance' DSS 500 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version '3.2 pl6' loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 9.1b35 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version '3.80F1 Rev 2012.080.14.41' 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 Avance _Field_strength 600 _Details '5mm CPQCI' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details '5mm CPTCI' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_(H)CCONH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCONH' _Sample_label $sample_2 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_2D_CON_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CON' _Sample_label $sample_2 save_ save_3D_hnCOcaNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hnCOcaNCO' _Sample_label $sample_1 save_ save_3D_hNcocaNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hNcocaNCO' _Sample_label $sample_1 save_ save_3D_hacacoNcaNCO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hacacoNcaNCO' _Sample_label $sample_2 save_ save_3D_hacaCOncaNCO_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hacaCOncaNCO' _Sample_label $sample_2 save_ save_1D_proton_16 _Saveframe_category NMR_applied_experiment _Experiment_name '1D proton' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Use 4mm tube due to high ionic strength. D2O in outer tube regents N-D exchange on sample' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 170 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details 'Use 3mm tube due to high ionic strength.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 170 . mM pH 7.0 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D H(CCO)NH' '3D (H)CCONH' '2D CON' '3D hnCOcaNCO' '3D hNcocaNCO' '3D hacacoNcaNCO' '3D hacaCOncaNCO' '1D proton' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'prr7 dissordered protein' _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 4.4724 0.0000 1 2 1 1 SER HB2 H 4.00844 0.0000 2 3 1 1 SER HB3 H 4.00844 0.0000 2 4 1 1 SER C C 173.7433 0.0000 1 5 1 1 SER CA C 55.8662 0.0000 1 6 2 2 GLU H H 8.0902 0.0000 1 7 2 2 GLU HA H 4.3210 0.0000 1 8 2 2 GLU HB2 H 1.8500 0.0000 2 9 2 2 GLU HB3 H 1.9980 0.0000 2 10 2 2 GLU HG2 H 2.1850 0.0000 2 11 2 2 GLU HG3 H 2.1850 0.0000 2 12 2 2 GLU C C 176.7938 0.0000 1 13 2 2 GLU CA C 56.6197 0.0000 1 14 2 2 GLU CB C 30.4174 0.0000 1 15 2 2 GLU CG C 36.2583 0.0000 1 16 2 2 GLU N N 122.2376 0.0000 1 17 3 3 THR H H 8.3725 0.0000 1 18 3 3 THR HA H 4.3071 0.0000 1 19 3 3 THR HB H 4.1291 0.0000 1 20 3 3 THR HG2 H 1.0907 0.0000 1 21 3 3 THR C C 174.8774 0.0000 1 22 3 3 THR CA C 62.0304 0.0000 1 23 3 3 THR CB C 69.8501 0.0000 1 24 3 3 THR CG2 C 21.6080 0.0000 1 25 3 3 THR N N 115.1736 0.0000 1 26 4 4 THR H H 8.2112 0.0000 1 27 4 4 THR HA H 4.2385 0.0000 1 28 4 4 THR HB H 4.1298 0.0000 1 29 4 4 THR HG2 H 1.0812 0.0000 1 30 4 4 THR C C 174.7413 0.0000 1 31 4 4 THR CA C 62.0977 0.0000 1 32 4 4 THR CB C 69.8830 0.0000 1 33 4 4 THR CG2 C 21.6437 0.0000 1 34 4 4 THR N N 116.3513 0.0000 1 35 5 5 GLU H H 8.4425 0.0000 1 36 5 5 GLU HA H 4.1407 0.0000 1 37 5 5 GLU HB2 H 1.8115 0.0000 2 38 5 5 GLU HB3 H 1.9336 0.0000 2 39 5 5 GLU HG2 H 2.1590 0.0000 2 40 5 5 GLU HG3 H 2.1589 0.0000 2 41 5 5 GLU C C 176.3403 0.0000 1 42 5 5 GLU CA C 56.8111 0.0000 1 43 5 5 GLU CB C 30.2888 0.0000 1 44 5 5 GLU CG C 36.2484 0.0000 1 45 5 5 GLU N N 123.6401 0.0000 1 46 6 6 ALA H H 8.3197 0.0000 1 47 6 6 ALA HA H 4.1377 0.0000 1 48 6 6 ALA HB H 1.2401 0.0000 1 49 6 6 ALA C C 177.8948 0.0000 1 50 6 6 ALA CA C 52.7946 0.0000 1 51 6 6 ALA CB C 19.2186 0.0000 1 52 6 6 ALA N N 125.0026 0.0000 1 53 7 7 SER H H 8.2011 0.0000 1 54 7 7 SER HA H 4.07023 0.0000 1 55 7 7 SER HB2 H 3.66652 0.0000 2 56 7 7 SER HB3 H 3.66652 0.0000 2 57 7 7 SER C C 174.2043 0.0000 1 58 7 7 SER CA C 58.5190 0.0000 1 59 7 7 SER CB C 63.8107 0.0000 1 60 7 7 SER N N 114.4960 0.0000 1 61 8 8 HIS H H 8.1687 0.0000 1 62 8 8 HIS C C 174.3979 0.0000 1 63 8 8 HIS CB C 29.6421 0.0000 1 64 8 8 HIS N N 120.8496 0.0000 1 65 9 9 TYR H H 8.0847 0.0000 1 66 9 9 TYR C C 173.7584 0.0000 1 67 9 9 TYR CA C 58.0073 0.0000 1 68 9 9 TYR CB C 38.2336 0.0000 1 69 9 9 TYR N N 122.2368 0.0000 1 70 10 10 PRO HA H 4.2611 0.0000 1 71 10 10 PRO HB2 H 2.1480 0.0000 2 72 10 10 PRO HB3 H 2.1485 0.0000 2 73 10 10 PRO HG2 H 1.7774 0.0000 2 74 10 10 PRO HG3 H 1.8431 0.0000 2 75 10 10 PRO HD2 H 3.4029 0.0000 2 76 10 10 PRO HD3 H 3.5608 0.0000 2 77 10 10 PRO C C 176.4283 0.0000 1 78 10 10 PRO CA C 63.1291 0.0000 1 79 10 10 PRO CB C 31.9909 0.0000 1 80 10 10 PRO CG C 27.3713 0.0000 1 81 10 10 PRO CD C 50.5947 0.0000 1 82 10 10 PRO N N 136.9229 0.0000 1 83 11 11 ALA H H 8.3126 0.0000 1 84 11 11 ALA HA H 4.1790 0.0000 1 85 11 11 ALA HB H 1.2628 0.0000 1 86 11 11 ALA C C 177.5519 0.0000 1 87 11 11 ALA CA C 52.4271 0.0000 1 88 11 11 ALA CB C 19.2326 0.0000 1 89 11 11 ALA N N 124.0143 0.0000 1 90 12 12 ARG H H 8.2586 0.0000 1 91 12 12 ARG C C 174.2805 0.0000 1 92 12 12 ARG CA C 53.9365 0.0000 1 93 12 12 ARG CB C 30.3036 0.0000 1 94 12 12 ARG N N 121.1940 0.0000 1 95 13 13 PRO HA H 4.2259 0.0000 1 96 13 13 PRO HB2 H 2.0900 0.0000 2 97 13 13 PRO HB3 H 2.0897 0.0000 2 98 13 13 PRO HG2 H 1.6236 0.0000 2 99 13 13 PRO HG3 H 1.8659 0.0000 2 100 13 13 PRO HD2 H 3.4975 0.0000 2 101 13 13 PRO HD3 H 3.6451 0.0000 2 102 13 13 PRO C C 176.7320 0.0000 1 103 13 13 PRO CA C 63.2320 0.0000 1 104 13 13 PRO CB C 32.0862 0.0000 1 105 13 13 PRO CG C 27.4786 0.0000 1 106 13 13 PRO CD C 50.6610 0.0000 1 107 13 13 PRO N N 137.1069 0.0000 1 108 14 14 GLN H H 8.4555 0.0000 1 109 14 14 GLN HA H 4.1330 0.0000 1 110 14 14 GLN HB2 H 1.7633 0.0000 2 111 14 14 GLN HB3 H 1.8461 0.0000 2 112 14 14 GLN HG2 H 2.0990 0.0000 2 113 14 14 GLN HG3 H 2.1605 0.0000 2 114 14 14 GLN C C 175.7456 0.0000 1 115 14 14 GLN CA C 55.7880 0.0000 1 116 14 14 GLN CB C 29.6092 0.0000 1 117 14 14 GLN CG C 33.7096 0.0000 1 118 14 14 GLN N N 120.1919 0.0000 1 119 15 15 PHE H H 8.2257 0.0000 1 120 15 15 PHE HA H 4.2181 0.0000 1 121 15 15 PHE HB2 H 2.8660 0.0000 2 122 15 15 PHE HB3 H 3.0185 0.0000 2 123 15 15 PHE C C 175.3820 0.0000 1 124 15 15 PHE CA C 57.7841 0.0000 1 125 15 15 PHE CB C 39.7558 0.0000 1 126 15 15 PHE N N 120.9359 0.0000 1 127 16 16 ASN H H 8.3839 0.0000 1 128 16 16 ASN HA H 4.5160 0.0000 1 129 16 16 ASN HB2 H 2.5700 0.0000 2 130 16 16 ASN HB3 H 2.6370 0.0000 2 131 16 16 ASN C C 174.8135 0.0000 1 132 16 16 ASN CA C 53.2184 0.0000 1 133 16 16 ASN CB C 38.6858 0.0000 1 134 16 16 ASN N N 120.5221 0.0000 1 135 17 17 LYS H H 8.2521 0.0000 1 136 17 17 LYS HA H 4.2036 0.0000 1 137 17 17 LYS HB2 H 1.7310 0.0000 2 138 17 17 LYS HB3 H 1.7308 0.0000 2 139 17 17 LYS HG2 H 1.2530 0.0000 2 140 17 17 LYS HG3 H 1.2530 0.0000 2 141 17 17 LYS HD2 H 1.6110 0.0000 2 142 17 17 LYS HD3 H 1.6112 0.0000 2 143 17 17 LYS HE2 H 2.8760 0.0000 2 144 17 17 LYS HE3 H 2.8760 0.0000 2 145 17 17 LYS C C 176.3915 0.0000 1 146 17 17 LYS CA C 56.3105 0.0000 1 147 17 17 LYS CB C 33.0936 0.0000 1 148 17 17 LYS CG C 24.8257 0.0000 1 149 17 17 LYS CD C 29.0368 0.0000 1 150 17 17 LYS CE C 42.1374 0.0000 1 151 17 17 LYS N N 121.6773 0.0000 1 152 18 18 THR H H 8.1898 0.0000 1 153 18 18 THR C C 172.7973 0.0000 1 154 18 18 THR CA C 60.1484 0.0000 1 155 18 18 THR CB C 69.8364 0.0000 1 156 18 18 THR N N 117.8585 0.0000 1 157 19 19 PRO HA H 4.2420 0.0000 1 158 19 19 PRO HB2 H 2.1000 0.0000 2 159 19 19 PRO HB3 H 2.1000 0.0000 2 160 19 19 PRO HG2 H 1.6108 0.0000 2 161 19 19 PRO HG3 H 1.8540 0.0000 2 162 19 19 PRO HD2 H 3.7160 0.0000 2 163 19 19 PRO HD3 H 3.7159 0.0000 2 164 19 19 PRO C C 176.6044 0.0000 1 165 19 19 PRO CA C 63.1950 0.0000 1 166 19 19 PRO CB C 32.2363 0.0000 1 167 19 19 PRO CD C 51.1192 0.0000 1 168 19 19 PRO N N 139.0292 0.0000 1 169 20 20 LYS H H 8.2933 0.0000 1 170 20 20 LYS HA H 4.0682 0.0000 1 171 20 20 LYS HB2 H 1.5450 0.0000 2 172 20 20 LYS HB3 H 1.5448 0.0000 2 173 20 20 LYS HG2 H 1.1405 0.0000 2 174 20 20 LYS HG3 H 1.2279 0.0000 2 175 20 20 LYS HD2 H 1.4900 0.0000 2 176 20 20 LYS HD3 H 1.4896 0.0000 2 177 20 20 LYS HE2 H 2.8060 0.0000 2 178 20 20 LYS HE3 H 2.8059 0.0000 2 179 20 20 LYS C C 176.2017 0.0000 1 180 20 20 LYS CA C 56.6346 0.0000 1 181 20 20 LYS CB C 33.0490 0.0000 1 182 20 20 LYS CG C 24.8154 0.0000 1 183 20 20 LYS CD C 29.0799 0.0000 1 184 20 20 LYS CE C 42.1184 0.0000 1 185 20 20 LYS N N 121.2137 0.0000 1 186 21 21 TYR H H 8.0575 0.0000 1 187 21 21 TYR HA H 4.4805 0.0000 1 188 21 21 TYR HB2 H 2.8390 0.0000 2 189 21 21 TYR HB3 H 2.8393 0.0000 2 190 21 21 TYR C C 175.4246 0.0000 1 191 21 21 TYR CA C 57.6001 0.0000 1 192 21 21 TYR CB C 38.7955 0.0000 1 193 21 21 TYR N N 120.5150 0.0000 1 194 22 22 VAL H H 7.9562 0.0000 1 195 22 22 VAL HA H 3.8351 0.0000 1 196 22 22 VAL HB H 1.7682 0.0000 1 197 22 22 VAL HG1 H 0.6464 0.0000 2 198 22 22 VAL HG2 H 0.7067 0.0000 2 199 22 22 VAL C C 175.3136 0.0000 1 200 22 22 VAL CA C 62.2282 0.0000 1 201 22 22 VAL CB C 33.1027 0.0000 1 202 22 22 VAL CG1 C 20.9866 0.0000 2 203 22 22 VAL CG2 C 20.9870 0.0000 2 204 22 22 VAL N N 122.8359 0.0000 1 205 23 23 LYS H H 8.2169 0.0000 1 206 23 23 LYS HA H 4.0615 0.0000 1 207 23 23 LYS HB2 H 1.5250 0.0000 2 208 23 23 LYS HB3 H 1.5250 0.0000 2 209 23 23 LYS HG2 H 1.1080 0.0000 2 210 23 23 LYS HG3 H 1.1965 0.0000 2 211 23 23 LYS HD2 H 1.5250 0.0000 2 212 23 23 LYS HD3 H 1.5249 0.0000 2 213 23 23 LYS HE2 H 2.8260 0.0000 2 214 23 23 LYS HE3 H 2.8264 0.0000 2 215 23 23 LYS C C 176.0717 0.0000 1 216 23 23 LYS CA C 56.5644 0.0000 1 217 23 23 LYS CB C 33.2089 0.0000 1 218 23 23 LYS CG C 24.8201 0.0000 1 219 23 23 LYS CD C 29.2113 0.0000 1 220 23 23 LYS CE C 42.1193 0.0000 1 221 23 23 LYS N N 124.9554 0.0000 1 222 24 24 TYR H H 8.1320 0.0000 1 223 24 24 TYR HA H 4.4351 0.0000 1 224 24 24 TYR HB2 H 2.7969 0.0000 2 225 24 24 TYR HB3 H 2.8633 0.0000 2 226 24 24 TYR C C 175.5232 0.0000 1 227 24 24 TYR CA C 57.9293 0.0000 1 228 24 24 TYR CB C 39.0382 0.0000 1 229 24 24 TYR N N 121.3299 0.0000 1 230 25 25 ARG H H 8.1777 0.0000 1 231 25 25 ARG HA H 4.1348 0.0000 1 232 25 25 ARG HB2 H 1.6240 0.0000 2 233 25 25 ARG HB3 H 1.6243 0.0000 2 234 25 25 ARG HG2 H 1.3810 0.0000 2 235 25 25 ARG HG3 H 1.5420 0.0000 2 236 25 25 ARG HD2 H 2.9840 0.0000 2 237 25 25 ARG HD3 H 2.9840 0.0000 2 238 25 25 ARG C C 175.4887 0.0000 1 239 25 25 ARG CA C 56.1596 0.0000 1 240 25 25 ARG CB C 31.0765 0.0000 1 241 25 25 ARG CG C 27.3505 0.0000 1 242 25 25 ARG CD C 43.3940 0.0000 1 243 25 25 ARG N N 122.7433 0.0000 1 244 26 26 ASP H H 8.2927 0.0000 1 245 26 26 ASP HA H 4.4479 0.0000 1 246 26 26 ASP HB2 H 2.5065 0.0000 2 247 26 26 ASP HB3 H 2.6188 0.0000 2 248 26 26 ASP C C 176.0487 0.0000 1 249 26 26 ASP CA C 54.3529 0.0000 1 250 26 26 ASP CB C 41.5328 0.0000 1 251 26 26 ASP N N 121.6153 0.0000 1 252 27 27 ALA H H 8.3779 0.0000 1 253 27 27 ALA HA H 4.1712 0.0000 1 254 27 27 ALA HB H 1.2942 0.0000 1 255 27 27 ALA C C 178.3795 0.0000 1 256 27 27 ALA CA C 53.0056 0.0000 1 257 27 27 ALA CB C 19.2995 0.0000 1 258 27 27 ALA N N 125.0487 0.0000 1 259 28 28 GLY H H 8.5115 0.0000 1 260 28 28 GLY HA2 H 3.8780 0.0000 2 261 28 28 GLY HA3 H 3.8775 0.0000 2 262 28 28 GLY C C 174.7363 0.0000 1 263 28 28 GLY CA C 45.5973 0.0000 1 264 28 28 GLY N N 107.7407 0.0000 1 265 29 29 THR H H 8.0506 0.0000 1 266 29 29 THR HA H 4.2253 0.0000 1 267 29 29 THR HB H 4.1722 0.0000 1 268 29 29 THR HG2 H 1.0886 0.0000 1 269 29 29 THR C C 175.3966 0.0000 1 270 29 29 THR CA C 62.0791 0.0000 1 271 29 29 THR CB C 69.9721 0.0000 1 272 29 29 THR CG2 C 21.6086 0.0000 1 273 29 29 THR N N 112.5194 0.0000 1 274 30 30 GLY H H 8.4993 0.0000 1 275 30 30 GLY HA2 H 3.8320 0.0000 2 276 30 30 GLY HA3 H 3.8316 0.0000 2 277 30 30 GLY C C 173.9492 0.0000 1 278 30 30 GLY CA C 45.4389 0.0000 1 279 30 30 GLY N N 111.3158 0.0000 1 280 31 31 ILE H H 7.9684 0.0000 1 281 31 31 ILE HA H 4.0213 0.0000 1 282 31 31 ILE HB H 1.6785 0.0000 1 283 31 31 ILE HG12 H 1.2846 0.0000 2 284 31 31 ILE HG13 H 0.9930 0.0000 2 285 31 31 ILE HG2 H 0.7289 0.0000 1 286 31 31 ILE HD1 H 0.7290 0.0000 1 287 31 31 ILE C C 176.1472 0.0000 1 288 31 31 ILE CA C 61.2664 0.0000 1 289 31 31 ILE CB C 38.7378 0.0000 1 290 31 31 ILE CG1 C 27.5058 0.0000 1 291 31 31 ILE CG2 C 17.5256 0.0000 1 292 31 31 ILE CD1 C 12.8541 0.0000 1 293 31 31 ILE N N 120.3157 0.0000 1 294 32 32 ARG H H 8.4316 0.0000 1 295 32 32 ARG HA H 4.2245 0.0000 1 296 32 32 ARG HB2 H 1.5570 0.0000 2 297 32 32 ARG HB3 H 1.5570 0.0000 2 298 32 32 ARG HG2 H 1.3700 0.0000 2 299 32 32 ARG HG3 H 1.3705 0.0000 2 300 32 32 ARG HD2 H 2.9560 0.0000 2 301 32 32 ARG HD3 H 2.9562 0.0000 2 302 32 32 ARG C C 175.6029 0.0000 1 303 32 32 ARG CA C 55.9080 0.0000 1 304 32 32 ARG CB C 31.0753 0.0000 1 305 32 32 ARG CG C 27.0019 0.0000 1 306 32 32 ARG CD C 43.2987 0.0000 1 307 32 32 ARG N N 125.3901 0.0000 1 308 33 33 GLU H H 8.4027 0.0000 1 309 33 33 GLU HA H 4.2419 0.0000 1 310 33 33 GLU HB2 H 1.6110 0.0000 2 311 33 33 GLU HB3 H 1.6110 0.0000 2 312 33 33 GLU HG2 H 2.1000 0.0000 2 313 33 33 GLU HG3 H 2.1000 0.0000 2 314 33 33 GLU C C 175.9943 0.0000 1 315 33 33 GLU CA C 56.3883 0.0000 1 316 33 33 GLU CB C 30.6757 0.0000 1 317 33 33 GLU CG C 36.3169 0.0000 1 318 33 33 GLU N N 122.0607 0.0000 1 319 34 34 TYR H H 8.2943 0.0000 1 320 34 34 TYR HA H 4.4508 0.0000 1 321 34 34 TYR HB2 H 2.7838 0.0000 2 322 34 34 TYR HB3 H 2.8729 0.0000 2 323 34 34 TYR C C 175.6537 0.0000 1 324 34 34 TYR CA C 57.8801 0.0000 1 325 34 34 TYR CB C 39.0523 0.0000 1 326 34 34 TYR N N 121.4308 0.0000 1 327 35 35 ASN H H 8.4402 0.0000 1 328 35 35 ASN HA H 4.4942 0.0000 1 329 35 35 ASN HB2 H 2.5920 0.0000 2 330 35 35 ASN HB3 H 2.5917 0.0000 2 331 35 35 ASN C C 174.6954 0.0000 1 332 35 35 ASN CA C 53.4088 0.0000 1 333 35 35 ASN CB C 39.1438 0.0000 1 334 35 35 ASN N N 120.5968 0.0000 1 335 36 36 ASP H H 8.2012 0.0000 1 336 36 36 ASP HA H 4.4180 0.0000 1 337 36 36 ASP HB2 H 2.5251 0.0000 2 338 36 36 ASP HB3 H 2.6971 0.0000 2 339 36 36 ASP C C 176.8647 0.0000 1 340 36 36 ASP CA C 54.2800 0.0000 1 341 36 36 ASP CB C 41.0232 0.0000 1 342 36 36 ASP N N 120.8459 0.0000 1 343 37 37 GLY H H 8.3472 0.0000 1 344 37 37 GLY HA2 H 3.7400 0.0000 2 345 37 37 GLY HA3 H 3.8992 0.0000 2 346 37 37 GLY C C 174.7412 0.0000 1 347 37 37 GLY CA C 45.6557 0.0000 1 348 37 37 GLY N N 108.7896 0.0000 1 349 38 38 THR H H 8.0029 0.0000 1 350 38 38 THR HA H 4.1410 0.0000 1 351 38 38 THR HB H 4.0140 0.0000 1 352 38 38 THR HG2 H 0.9327 0.0000 1 353 38 38 THR C C 174.4204 0.0000 1 354 38 38 THR CA C 62.4893 0.0000 1 355 38 38 THR CB C 70.0251 0.0000 1 356 38 38 THR CG2 C 21.4650 0.0000 1 357 38 38 THR N N 113.4316 0.0000 1 358 39 39 PHE H H 8.3131 0.0000 1 359 39 39 PHE HA H 4.5507 0.0000 1 360 39 39 PHE HB2 H 2.8165 0.0000 2 361 39 39 PHE HB3 H 2.9440 0.0000 2 362 39 39 PHE C C 176.1489 0.0000 1 363 39 39 PHE CA C 57.9756 0.0000 1 364 39 39 PHE CB C 39.8354 0.0000 1 365 39 39 PHE N N 121.2508 0.0000 1 366 40 40 GLY H H 8.2982 0.0000 1 367 40 40 GLY HA2 H 3.7400 0.0000 2 368 40 40 GLY HA3 H 3.7403 0.0000 2 369 40 40 GLY C C 173.6907 0.0000 1 370 40 40 GLY CA C 45.3215 0.0000 1 371 40 40 GLY N N 110.1676 0.0000 1 372 41 41 TYR H H 8.0419 0.0000 1 373 41 41 TYR HA H 4.4160 0.0000 1 374 41 41 TYR HB2 H 2.7990 0.0000 2 375 41 41 TYR HB3 H 2.9010 0.0000 2 376 41 41 TYR C C 175.8338 0.0000 1 377 41 41 TYR CA C 58.1899 0.0000 1 378 41 41 TYR CB C 38.9372 0.0000 1 379 41 41 TYR N N 119.8945 0.0000 1 380 42 42 GLU H H 8.3584 0.0000 1 381 42 42 GLU HA H 4.0783 0.0000 1 382 42 42 GLU HB2 H 1.7576 0.0000 2 383 42 42 GLU HB3 H 1.8479 0.0000 2 384 42 42 GLU HG2 H 2.0730 0.0000 2 385 42 42 GLU HG3 H 2.0732 0.0000 2 386 42 42 GLU C C 175.6369 0.0000 1 387 42 42 GLU CA C 56.4358 0.0000 1 388 42 42 GLU CB C 30.4649 0.0000 1 389 42 42 GLU CG C 36.2963 0.0000 1 390 42 42 GLU N N 122.5728 0.0000 1 391 43 43 ALA H H 8.2439 0.0000 1 392 43 43 ALA HA H 4.1329 0.0000 1 393 43 43 ALA HB H 1.2351 0.0000 1 394 43 43 ALA C C 177.3553 0.0000 1 395 43 43 ALA CA C 52.4208 0.0000 1 396 43 43 ALA CB C 19.2221 0.0000 1 397 43 43 ALA N N 125.2356 0.0000 1 398 44 44 ARG H H 8.2171 0.0000 1 399 44 44 ARG C C 174.2628 0.0000 1 400 44 44 ARG CA C 53.9662 0.0000 1 401 44 44 ARG CB C 30.3332 0.0000 1 402 44 44 ARG N N 121.1534 0.0000 1 403 45 45 PRO HA H 4.3024 0.0000 1 404 45 45 PRO HB2 H 2.0930 0.0000 2 405 45 45 PRO HB3 H 2.0935 0.0000 2 406 45 45 PRO HG2 H 1.6382 0.0000 2 407 45 45 PRO HG3 H 1.8606 0.0000 2 408 45 45 PRO HD2 H 3.4920 0.0000 2 409 45 45 PRO HD3 H 3.4923 0.0000 2 410 45 45 PRO C C 176.9742 0.0000 1 411 45 45 PRO CA C 63.2055 0.0000 1 412 45 45 PRO CB C 32.1204 0.0000 1 413 45 45 PRO CG C 27.4430 0.0000 1 414 45 45 PRO CD C 50.6214 0.0000 1 415 45 45 PRO N N 136.9242 0.0000 1 416 46 46 THR H H 8.1718 0.0000 1 417 46 46 THR HA H 4.1330 0.0000 1 418 46 46 THR HB H 4.0366 0.0000 1 419 46 46 THR HG2 H 1.0491 0.0000 1 420 46 46 THR C C 174.1960 0.0000 1 421 46 46 THR CA C 61.8570 0.0000 1 422 46 46 THR CB C 69.9791 0.0000 1 423 46 46 THR CG2 C 21.6407 0.0000 1 424 46 46 THR N N 113.9386 0.0000 1 425 47 47 TYR H H 8.1278 0.0000 1 426 47 47 TYR HA H 4.4335 0.0000 1 427 47 47 TYR HB2 H 2.8500 0.0000 2 428 47 47 TYR HB3 H 2.8503 0.0000 2 429 47 47 TYR C C 175.1691 0.0000 1 430 47 47 TYR CA C 57.8366 0.0000 1 431 47 47 TYR CB C 38.9105 0.0000 1 432 47 47 TYR N N 122.7274 0.0000 1 433 48 48 LYS H H 8.0662 0.0000 1 434 48 48 LYS HA H 4.1400 0.0000 1 435 48 48 LYS HB2 H 1.5750 0.0000 2 436 48 48 LYS HB3 H 1.5749 0.0000 2 437 48 48 LYS HG2 H 1.0880 0.0000 2 438 48 48 LYS HG3 H 1.1931 0.0000 2 439 48 48 LYS HD2 H 1.4990 0.0000 2 440 48 48 LYS HD3 H 1.4991 0.0000 2 441 48 48 LYS HE2 H 2.8360 0.0000 2 442 48 48 LYS HE3 H 2.8357 0.0000 2 443 48 48 LYS C C 175.5251 0.0000 1 444 48 48 LYS CA C 55.6206 0.0000 1 445 48 48 LYS CB C 33.4641 0.0000 1 446 48 48 LYS CG C 24.6319 0.0000 1 447 48 48 LYS CD C 29.0197 0.0000 1 448 48 48 LYS CE C 41.5465 0.0000 1 449 48 48 LYS N N 124.3571 0.0000 1 450 49 49 LYS H H 8.3774 0.0000 1 451 49 49 LYS C C 174.9229 0.0000 1 452 49 49 LYS CA C 54.5937 0.0000 1 453 49 49 LYS CB C 32.5816 0.0000 1 454 49 49 LYS N N 124.8417 0.0000 1 455 50 50 PRO HA H 4.3209 0.0000 1 456 50 50 PRO HB2 H 2.1850 0.0000 2 457 50 50 PRO HB3 H 2.1854 0.0000 2 458 50 50 PRO HG2 H 1.8496 0.0000 2 459 50 50 PRO HG3 H 1.9975 0.0000 2 460 50 50 PRO HD2 H 3.5470 0.0000 2 461 50 50 PRO HD3 H 3.7540 0.0000 2 462 50 50 PRO C C 177.0672 0.0000 1 463 50 50 PRO CA C 63.5208 0.0000 1 464 50 50 PRO CB C 32.1525 0.0000 1 465 50 50 PRO CG C 27.5411 0.0000 1 466 50 50 PRO CD C 50.8333 0.0000 1 467 50 50 PRO N N 137.7281 0.0000 1 468 51 51 SER H H 8.3480 0.0000 1 469 51 51 SER HA H 4.2799 0.0000 1 470 51 51 SER HB2 H 3.7338 0.0000 2 471 51 51 SER HB3 H 3.7918 0.0000 2 472 51 51 SER C C 174.8348 0.0000 1 473 51 51 SER CA C 58.6610 0.0000 1 474 51 51 SER CB C 63.7630 0.0000 1 475 51 51 SER N N 115.3502 0.0000 1 476 52 52 GLU H H 8.4785 0.0000 1 477 52 52 GLU HA H 4.2661 0.0000 1 478 52 52 GLU HB2 H 1.8589 0.0000 2 479 52 52 GLU HB3 H 1.9959 0.0000 2 480 52 52 GLU HG2 H 2.1600 0.0000 2 481 52 52 GLU HG3 H 2.1600 0.0000 2 482 52 52 GLU C C 176.7392 0.0000 1 483 52 52 GLU CA C 56.8114 0.0000 1 484 52 52 GLU CB C 30.3979 0.0000 1 485 52 52 GLU CG C 36.4411 0.0000 1 486 52 52 GLU N N 122.7875 0.0000 1 487 53 53 THR H H 8.1697 0.0000 1 488 53 53 THR HA H 4.2074 0.0000 1 489 53 53 THR HB H 4.0792 0.0000 1 490 53 53 THR HG2 H 1.0660 0.0000 1 491 53 53 THR C C 174.3867 0.0000 1 492 53 53 THR CA C 62.1491 0.0000 1 493 53 53 THR CB C 69.8419 0.0000 1 494 53 53 THR CG2 C 21.5761 0.0000 1 495 53 53 THR N N 114.5257 0.0000 1 496 54 54 ASN H H 8.4226 0.0000 1 497 54 54 ASN HA H 4.5562 0.0000 1 498 54 54 ASN HB2 H 2.6390 0.0000 2 499 54 54 ASN HB3 H 2.6393 0.0000 2 500 54 54 ASN C C 174.8903 0.0000 1 501 54 54 ASN CA C 53.3996 0.0000 1 502 54 54 ASN CB C 39.0251 0.0000 1 503 54 54 ASN N N 121.1653 0.0000 1 504 55 55 ALA H H 8.1910 0.0000 1 505 55 55 ALA HA H 4.1121 0.0000 1 506 55 55 ALA HB H 1.1467 0.0000 1 507 55 55 ALA C C 177.3241 0.0000 1 508 55 55 ALA CA C 52.8409 0.0000 1 509 55 55 ALA CB C 19.0741 0.0000 1 510 55 55 ALA N N 123.9468 0.0000 1 511 56 56 TYR H H 8.0841 0.0000 1 512 56 56 TYR HA H 4.4108 0.0000 1 513 56 56 TYR HB2 H 2.8150 0.0000 2 514 56 56 TYR HB3 H 2.9294 0.0000 2 515 56 56 TYR C C 175.5180 0.0000 1 516 56 56 TYR CA C 57.9004 0.0000 1 517 56 56 TYR CB C 38.6254 0.0000 1 518 56 56 TYR N N 118.5495 0.0000 1 519 57 57 ASN H H 8.2515 0.0000 1 520 57 57 ASN HA H 4.5688 0.0000 1 521 57 57 ASN HB2 H 2.5566 0.0000 2 522 57 57 ASN HB3 H 2.6661 0.0000 2 523 57 57 ASN C C 174.8334 0.0000 1 524 57 57 ASN CA C 53.1984 0.0000 1 525 57 57 ASN CB C 39.0162 0.0000 1 526 57 57 ASN N N 120.4332 0.0000 1 527 58 58 VAL H H 8.0460 0.0000 1 528 58 58 VAL HA H 4.0577 0.0000 1 529 58 58 VAL HB H 1.9723 0.0000 1 530 58 58 VAL HG1 H 0.7881 0.0000 2 531 58 58 VAL HG2 H 0.7880 0.0000 2 532 58 58 VAL C C 176.3746 0.0000 1 533 58 58 VAL CA C 62.5381 0.0000 1 534 58 58 VAL CB C 32.8001 0.0000 1 535 58 58 VAL CG1 C 21.0310 0.0000 2 536 58 58 VAL CG2 C 21.0310 0.0000 2 537 58 58 VAL N N 120.2387 0.0000 1 538 59 59 THR H H 8.3124 0.0000 1 539 59 59 THR HA H 4.2894 0.0000 1 540 59 59 THR HB H 4.0483 0.0000 1 541 59 59 THR HG2 H 1.0273 0.0000 1 542 59 59 THR C C 174.6092 0.0000 1 543 59 59 THR CA C 62.0978 0.0000 1 544 59 59 THR CB C 69.9037 0.0000 1 545 59 59 THR CG2 C 21.5700 0.0000 1 546 59 59 THR N N 117.9948 0.0000 1 547 60 60 THR H H 8.1336 0.0000 1 548 60 60 THR HA H 4.2313 0.0000 1 549 60 60 THR HB H 4.0304 0.0000 1 550 60 60 THR HG2 H 1.0172 0.0000 1 551 60 60 THR C C 174.2731 0.0000 1 552 60 60 THR CA C 61.8437 0.0000 1 553 60 60 THR CB C 69.8667 0.0000 1 554 60 60 THR CG2 C 21.5330 0.0000 1 555 60 60 THR N N 116.3891 0.0000 1 556 61 61 HIS H H 8.3778 0.0000 1 557 61 61 HIS HA H 3.7584 0.0000 1 558 61 61 HIS HB2 H 3.36040 0.0000 2 559 61 61 HIS HB3 H 3.21760 0.0000 2 560 61 61 HIS C C 175.6242 0.0000 1 561 61 61 HIS CA C 62.7297 0.0000 1 562 61 61 HIS CB C 34.0338 0.0000 1 563 61 61 HIS N N 121.9933 0.0000 1 564 62 62 ALA H H 8.5029 0.0000 1 565 62 62 ALA HA H 4.1680 0.0000 1 566 62 62 ALA HB H 1.2475 0.0000 1 567 62 62 ALA C C 177.4853 0.0000 1 568 62 62 ALA CA C 52.8994 0.0000 1 569 62 62 ALA CB C 19.2348 0.0000 1 570 62 62 ALA N N 124.8990 0.0000 1 571 63 63 ASP H H 8.3904 0.0000 1 572 63 63 ASP HA H 4.4636 0.0000 1 573 63 63 ASP HB2 H 2.6140 0.0000 2 574 63 63 ASP HB3 H 2.6143 0.0000 2 575 63 63 ASP C C 177.0508 0.0000 1 576 63 63 ASP CA C 54.2629 0.0000 1 577 63 63 ASP CB C 41.1175 0.0000 1 578 63 63 ASP N N 119.4220 0.0000 1 579 64 64 GLY H H 8.3883 0.0000 1 580 64 64 GLY HA2 H 3.8446 0.0000 2 581 64 64 GLY HA3 H 3.9328 0.0000 2 582 64 64 GLY C C 174.8183 0.0000 1 583 64 64 GLY CA C 45.7155 0.0000 1 584 64 64 GLY N N 109.3633 0.0000 1 585 65 65 THR H H 8.1378 0.0000 1 586 65 65 THR HA H 4.3227 0.0000 1 587 65 65 THR HB H 4.1258 0.0000 1 588 65 65 THR HG2 H 1.0744 0.0000 1 589 65 65 THR C C 174.5807 0.0000 1 590 65 65 THR CA C 62.4208 0.0000 1 591 65 65 THR CB C 70.0260 0.0000 1 592 65 65 THR CG2 C 21.6029 0.0000 1 593 65 65 THR N N 113.6347 0.0000 1 594 66 66 ALA H H 8.3241 0.0000 1 595 66 66 ALA HA H 4.2971 0.0000 1 596 66 66 ALA HB H 1.2048 0.0000 1 597 66 66 ALA C C 177.7713 0.0000 1 598 66 66 ALA CA C 52.6437 0.0000 1 599 66 66 ALA CB C 19.4279 0.0000 1 600 66 66 ALA N N 125.8777 0.0000 1 601 67 67 THR H H 8.0590 0.0000 1 602 67 67 THR HA H 4.1405 0.0000 1 603 67 67 THR HB H 3.9990 0.0000 1 604 67 67 THR HG2 H 0.9681 0.0000 1 605 67 67 THR C C 174.4376 0.0000 1 606 67 67 THR CA C 61.8990 0.0000 1 607 67 67 THR CB C 69.9819 0.0000 1 608 67 67 THR CG2 C 21.5685 0.0000 1 609 67 67 THR N N 113.0203 0.0000 1 610 68 68 TYR H H 8.2272 0.0000 1 611 68 68 TYR HA H 4.4491 0.0000 1 612 68 68 TYR HB2 H 2.8258 0.0000 2 613 68 68 TYR HB3 H 2.9342 0.0000 2 614 68 68 TYR C C 176.4590 0.0000 1 615 68 68 TYR CA C 58.1837 0.0000 1 616 68 68 TYR CB C 38.7780 0.0000 1 617 68 68 TYR N N 122.3833 0.0000 1 618 69 69 GLY H H 8.3381 0.0000 1 619 69 69 GLY HA2 H 3.7765 0.0000 2 620 69 69 GLY HA3 H 3.8312 0.0000 2 621 69 69 GLY C C 174.1610 0.0000 1 622 69 69 GLY CA C 45.4280 0.0000 1 623 69 69 GLY N N 110.5280 0.0000 1 624 70 70 SER H H 8.1864 0.0000 1 625 70 70 SER HA H 4.4160 0.0000 1 626 70 70 SER HB2 H 3.74853 0.0000 2 627 70 70 SER HB3 H 3.74853 0.0000 2 628 70 70 SER C C 174.6188 0.0000 1 629 70 70 SER CA C 58.4284 0.0000 1 630 70 70 SER CB C 63.9855 0.0000 1 631 70 70 SER N N 115.6367 0.0000 1 632 71 71 ARG H H 8.3837 0.0000 1 633 71 71 ARG HA H 4.2623 0.0000 1 634 71 71 ARG HB2 H 1.6339 0.0000 2 635 71 71 ARG HB3 H 1.7462 0.0000 2 636 71 71 ARG HG2 H 1.5050 0.0000 2 637 71 71 ARG HG3 H 1.5047 0.0000 2 638 71 71 ARG HD2 H 3.0380 0.0000 2 639 71 71 ARG HD3 H 3.0376 0.0000 2 640 71 71 ARG C C 176.2377 0.0000 1 641 71 71 ARG CA C 56.2889 0.0000 1 642 71 71 ARG CB C 30.7679 0.0000 1 643 71 71 ARG CG C 27.1266 0.0000 1 644 71 71 ARG CD C 43.3551 0.0000 1 645 71 71 ARG N N 122.7468 0.0000 1 646 72 72 VAL H H 8.1730 0.0000 1 647 72 72 VAL HA H 4.0583 0.0000 1 648 72 72 VAL HB H 1.9470 0.0000 1 649 72 72 VAL HG1 H 0.8064 0.0000 2 650 72 72 VAL HG2 H 0.8060 0.0000 2 651 72 72 VAL C C 176.2833 0.0000 1 652 72 72 VAL CA C 62.4462 0.0000 1 653 72 72 VAL CB C 32.7328 0.0000 1 654 72 72 VAL CG1 C 21.0179 0.0000 2 655 72 72 VAL CG2 C 21.0180 0.0000 2 656 72 72 VAL N N 121.2071 0.0000 1 657 73 73 THR H H 8.2583 0.0000 1 658 73 73 THR HA H 4.2402 0.0000 1 659 73 73 THR HB H 4.1033 0.0000 1 660 73 73 THR HG2 H 1.0880 0.0000 1 661 73 73 THR C C 174.0646 0.0000 1 662 73 73 THR CA C 61.8350 0.0000 1 663 73 73 THR CB C 70.0010 0.0000 1 664 73 73 THR CG2 C 21.7412 0.0000 1 665 73 73 THR N N 118.6822 0.0000 1 666 74 74 LYS H H 8.3490 0.0000 1 667 74 74 LYS HA H 4.2760 0.0000 1 668 74 74 LYS HB2 H 1.7380 0.0000 2 669 74 74 LYS HB3 H 1.7380 0.0000 2 670 74 74 LYS HG2 H 1.3000 0.0000 2 671 74 74 LYS HG3 H 1.2996 0.0000 2 672 74 74 LYS HD2 H 1.6370 0.0000 2 673 74 74 LYS HD3 H 1.6370 0.0000 2 674 74 74 LYS HE2 H 2.8470 0.0000 2 675 74 74 LYS HE3 H 2.8465 0.0000 2 676 74 74 LYS C C 175.4499 0.0000 1 677 74 74 LYS CA C 56.3282 0.0000 1 678 74 74 LYS CB C 33.2618 0.0000 1 679 74 74 LYS CG C 24.6736 0.0000 1 680 74 74 LYS CD C 29.1093 0.0000 1 681 74 74 LYS CE C 42.1829 0.0000 1 682 74 74 LYS N N 124.4812 0.0000 1 683 75 75 CYS H H 8.1139 0.0000 1 684 75 75 CYS C C 178.8607 0.0000 1 685 75 75 CYS CA C 56.9298 0.0000 1 686 75 75 CYS CB C 36.7761 0.0000 1 687 75 75 CYS N N 125.7760 0.0000 1 stop_ save_