data_7349 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR SOLUTION STRUCTURE OF A PROTEIN ASPARTIC ACID PHOSPHATE PHOSPHATASE FROM BACILLUS ANTHRACIS ; _BMRB_accession_number 7349 _BMRB_flat_file_name bmr7349.str _Entry_type original _Submission_date 2006-12-01 _Accession_date 2006-12-05 _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 Grenha R. . . 2 Rzechorzek N. . . 3 Brannigan J. A. . 4 Ab E. . . 5 Folkers G. E. . 6 'De Jong' R. N. . 7 Diercks T. . . 8 Wilkinson A. J. . 9 Kaptein R. . . 10 Wilson K. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 371 "13C chemical shifts" 279 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-14 original author . stop_ _Original_release_date 2008-08-14 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural characterization of Spo0E-like protein-aspartic acid phosphatases that regulate sporulation in bacilli.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17001075 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Grenha Rosa . . 2 Rzechorzek Neil J. . 3 Brannigan James A. . 4 'de Jong' Rob N. . 5 AB Eiso . . 6 Diercks Tammo . . 7 Truffault Vincent . . 8 Ladds Joanne C. . 9 Fogg Mark J. . 10 Bongiorni Christina . . 11 Perego Marta . . 12 Kaptein Robert . . 13 Wilson Keith S. . 14 Folkers Gert E. . 15 Wilkinson Anthony J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of Biological Chemistry' _Journal_volume 281 _Journal_issue 49 _Journal_CSD 9999 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 37993 _Page_last 38003 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CONSERVED_DOMAIN_PROTEIN _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CONSERVED_DOMAIN_PROTEIN $CONSERVED_DOMAIN_PROTEIN 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_CONSERVED_DOMAIN_PROTEIN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CONSERVED_DOMAIN_PROTEIN _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; MNVTKLNDRIEAKKKELIYL VEKYGFTHHKVISFSQELDR LLNLLIELKTKKKRYSL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 VAL 4 THR 5 LYS 6 LEU 7 ASN 8 ASP 9 ARG 10 ILE 11 GLU 12 ALA 13 LYS 14 LYS 15 LYS 16 GLU 17 LEU 18 ILE 19 TYR 20 LEU 21 VAL 22 GLU 23 LYS 24 TYR 25 GLY 26 PHE 27 THR 28 HIS 29 HIS 30 LYS 31 VAL 32 ILE 33 SER 34 PHE 35 SER 36 GLN 37 GLU 38 LEU 39 ASP 40 ARG 41 LEU 42 LEU 43 ASN 44 LEU 45 LEU 46 ILE 47 GLU 48 LEU 49 LYS 50 THR 51 LYS 52 LYS 53 LYS 54 ARG 55 TYR 56 SER 57 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2C0S "Nmr Solution Structure Of A Protein Aspartic Acid Phosphate Phosphatase From Bacillus Anthracis" 100.00 64 100.00 100.00 3.34e-30 DBJ GAF00519 "stage 0 sporulation regulatory protein [Bacillus anthracis CZC5]" 100.00 57 100.00 100.00 2.92e-30 GB AAP28843 "stage 0 sporulation regulatory protein [Bacillus anthracis str. Ames]" 100.00 57 100.00 100.00 2.92e-30 GB AAT34304 "conserved domain protein [Bacillus anthracis str. 'Ames Ancestor']" 100.00 108 100.00 100.00 4.68e-30 GB AAT57102 "conserved domain protein [Bacillus anthracis str. Sterne]" 100.00 108 100.00 100.00 4.68e-30 GB AAT62951 "conserved hypothetical protein, possible sporulation regulatory protein [Bacillus thuringiensis serovar konkukian str. 97-27]" 100.00 108 100.00 100.00 4.68e-30 GB AAU15604 "conserved hypothetical protein; possible sporulation regulatory protein [Bacillus cereus E33L]" 100.00 108 98.25 98.25 6.91e-29 REF NP_847357 "stage 0 sporulation regulatory protein [Bacillus anthracis str. Ames]" 100.00 57 100.00 100.00 2.92e-30 REF WP_001103330 "hypothetical protein [Bacillus cereus]" 100.00 57 98.25 98.25 3.61e-29 REF WP_001103331 "MULTISPECIES: stage II sporulation protein E [Bacillus cereus group]" 100.00 57 100.00 100.00 2.92e-30 REF WP_009879807 "MULTISPECIES: stage 0 sporulation protein [Bacillus cereus group]" 100.00 108 100.00 100.00 4.68e-30 REF WP_011199052 "stage 0 sporulation protein [Bacillus cereus]" 100.00 108 98.25 98.25 6.91e-29 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $CONSERVED_DOMAIN_PROTEIN 'BACILLUS ANTHRACIS' 1392 Bacteria . Bacillus anthracis AMES 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 $CONSERVED_DOMAIN_PROTEIN 'recombinant technology' . ESCHERICHIA COLI BL21 PET28A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '90% WATER/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CONSERVED_DOMAIN_PROTEIN . mM 'natural abundance' D2O 10 % . H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'BRUNGER,ADAMS,CLORE,DELANO,GROS, GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ,RICE,SIMONSON,WARREN' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_CYANA2.1 _Saveframe_category software _Name CYANA2.1 _Version . loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model OTHER _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample save_ save_HNCACO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $sample save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample save_ save_CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample save_ save_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample save_ save_HBHACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _Sample_label $sample save_ save_HNCAHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCAHA _Sample_label $sample save_ save_CCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name CCH-COSY _Sample_label $sample save_ save_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample save_ save_CCCONH_10 _Saveframe_category NMR_applied_experiment _Experiment_name CCCONH _Sample_label $sample save_ save_HNH-NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNH-NOESY _Sample_label $sample save_ save_HCH-NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCH-NOESY _Sample_label $sample save_ save_CNH-NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name CNH-NOESY _Sample_label $sample save_ save_HH-NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name HH-NOESY _Sample_label $sample 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' 150 . mM pH 6.0 . pH pressure 1.0 . ATM temperature 278.0 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . 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 HNCO HNCACO HNCACB CBCACONH HNCA HBHACONH HNCAHA CCH-COSY HCCH-TOCSY CCCONH HNH-NOESY HCH-NOESY CNH-NOESY HH-NOESY stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CONSERVED_DOMAIN_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 MET HA H 3.782 0.025 . 2 1 1 MET HB2 H 1.801 0.025 . 3 1 1 MET HB3 H 1.870 0.025 . 4 1 1 MET HG2 H 2.206 0.025 . 5 1 1 MET HG3 H 2.302 0.015 . 6 1 1 MET C C 169.175 0.150 . 7 1 1 MET CA C 52.123 0.200 . 8 1 1 MET CB C 30.516 0.047 . 9 1 1 MET CG C 27.995 0.200 . 10 2 2 ASN H H 8.424 0.025 . 11 2 2 ASN HA H 4.505 0.025 . 12 2 2 ASN HB2 H 2.514 0.025 . 13 2 2 ASN HB3 H 2.451 0.025 . 14 2 2 ASN C C 173.485 0.150 . 15 2 2 ASN CA C 50.654 0.235 . 16 2 2 ASN CB C 39.326 0.259 . 17 2 2 ASN N N 124.371 0.150 . 18 3 3 VAL H H 8.554 0.025 . 19 3 3 VAL HA H 3.505 0.025 . 20 3 3 VAL HB H 1.907 0.025 . 21 3 3 VAL HG1 H 0.752 0.025 . 22 3 3 VAL HG2 H 0.700 0.025 . 23 3 3 VAL C C 173.737 0.150 . 24 3 3 VAL CA C 62.544 0.195 . 25 3 3 VAL CB C 28.950 0.174 . 26 3 3 VAL CG1 C 19.032 0.026 . 27 3 3 VAL CG2 C 18.413 0.017 . 28 3 3 VAL N N 123.313 0.150 . 29 4 4 THR H H 7.894 0.025 . 30 4 4 THR HA H 3.750 0.025 . 31 4 4 THR HB H 3.995 0.025 . 32 4 4 THR HG2 H 1.000 0.025 . 33 4 4 THR C C 173.434 0.150 . 34 4 4 THR CA C 63.139 0.113 . 35 4 4 THR CB C 65.438 0.063 . 36 4 4 THR CG2 C 19.016 0.133 . 37 4 4 THR N N 117.182 0.150 . 38 5 5 LYS H H 7.754 0.025 . 39 5 5 LYS HA H 3.928 0.025 . 40 5 5 LYS HB2 H 1.635 0.025 . 41 5 5 LYS HB3 H 1.635 0.025 . 42 5 5 LYS HG2 H 1.192 0.025 . 43 5 5 LYS HG3 H 1.305 0.025 . 44 5 5 LYS C C 176.501 0.150 . 45 5 5 LYS CA C 55.817 0.296 . 46 5 5 LYS CB C 29.117 0.200 . 47 5 5 LYS CG C 22.479 0.130 . 48 5 5 LYS N N 121.411 0.154 . 49 6 6 LEU H H 7.813 0.025 . 50 6 6 LEU HA H 3.927 0.025 . 51 6 6 LEU HB2 H 1.317 0.025 . 52 6 6 LEU HB3 H 1.578 0.025 . 53 6 6 LEU HD1 H 0.652 0.025 . 54 6 6 LEU HD2 H 0.702 0.124 . 55 6 6 LEU HG H 1.400 0.079 . 56 6 6 LEU C C 175.330 0.150 . 57 6 6 LEU CA C 55.191 0.200 . 58 6 6 LEU CB C 38.430 0.231 . 59 6 6 LEU CD1 C 23.584 0.067 . 60 6 6 LEU CD2 C 23.564 0.150 . 61 6 6 LEU CG C 24.600 0.285 . 62 6 6 LEU N N 121.368 0.150 . 63 7 7 ASN H H 8.397 0.025 . 64 7 7 ASN HA H 4.101 0.025 . 65 7 7 ASN HB2 H 2.670 0.025 . 66 7 7 ASN HB3 H 2.545 0.025 . 67 7 7 ASN HD21 H 6.697 0.025 . 68 7 7 ASN HD22 H 7.495 0.025 . 69 7 7 ASN C C 174.649 0.150 . 70 7 7 ASN CA C 54.544 0.127 . 71 7 7 ASN CB C 36.130 0.118 . 72 7 7 ASN N N 117.789 0.150 . 73 7 7 ASN ND2 N 113.727 0.150 . 74 8 8 ASP H H 7.977 0.025 . 75 8 8 ASP HA H 4.129 0.025 . 76 8 8 ASP HB2 H 2.617 0.025 . 77 8 8 ASP HB3 H 2.433 0.025 . 78 8 8 ASP C C 176.423 0.150 . 79 8 8 ASP CA C 54.640 0.200 . 80 8 8 ASP CB C 37.181 0.134 . 81 8 8 ASP N N 119.190 0.150 . 82 9 9 ARG H H 7.916 0.025 . 83 9 9 ARG HA H 3.902 0.025 . 84 9 9 ARG HB2 H 1.827 0.025 . 85 9 9 ARG HB3 H 1.729 0.025 . 86 9 9 ARG HD2 H 2.928 0.025 . 87 9 9 ARG HD3 H 2.928 0.025 . 88 9 9 ARG HG2 H 1.353 0.025 . 89 9 9 ARG HG3 H 1.628 0.025 . 90 9 9 ARG C C 176.448 0.150 . 91 9 9 ARG CA C 56.349 0.151 . 92 9 9 ARG CB C 27.554 0.147 . 93 9 9 ARG CD C 40.947 0.200 . 94 9 9 ARG CG C 24.333 0.143 . 95 9 9 ARG N N 121.959 0.150 . 96 10 10 ILE H H 8.396 0.025 . 97 10 10 ILE HA H 3.173 0.025 . 98 10 10 ILE HB H 1.845 0.025 . 99 10 10 ILE HD1 H 0.607 0.025 . 100 10 10 ILE HG12 H 1.541 0.025 . 101 10 10 ILE HG13 H 0.538 0.025 . 102 10 10 ILE HG2 H 0.651 0.025 . 103 10 10 ILE C C 174.653 0.150 . 104 10 10 ILE CA C 63.357 0.042 . 105 10 10 ILE CB C 35.276 0.274 . 106 10 10 ILE CD1 C 12.779 0.113 . 107 10 10 ILE CG1 C 29.161 0.080 . 108 10 10 ILE CG2 C 14.918 0.061 . 109 10 10 ILE N N 121.454 0.150 . 110 11 11 GLU H H 8.242 0.025 . 111 11 11 GLU HA H 3.720 0.025 . 112 11 11 GLU HB2 H 1.877 0.025 . 113 11 11 GLU HB3 H 1.877 0.025 . 114 11 11 GLU HG2 H 2.160 0.025 . 115 11 11 GLU HG3 H 2.160 0.025 . 116 11 11 GLU C C 176.884 0.150 . 117 11 11 GLU CA C 56.588 0.056 . 118 11 11 GLU CB C 26.163 0.051 . 119 11 11 GLU CG C 33.234 0.200 . 120 11 11 GLU N N 118.744 0.150 . 121 12 12 ALA H H 7.666 0.025 . 122 12 12 ALA HA H 3.995 0.025 . 123 12 12 ALA HB H 1.323 0.025 . 124 12 12 ALA C C 178.257 0.150 . 125 12 12 ALA CA C 52.367 0.127 . 126 12 12 ALA CB C 15.113 0.044 . 127 12 12 ALA N N 121.263 0.150 . 128 13 13 LYS H H 8.212 0.025 . 129 13 13 LYS HA H 4.196 0.025 . 130 13 13 LYS HB2 H 1.740 0.025 . 131 13 13 LYS HB3 H 1.843 0.025 . 132 13 13 LYS HG2 H 1.230 0.016 . 133 13 13 LYS HG3 H 1.362 0.015 . 134 13 13 LYS C C 176.178 0.150 . 135 13 13 LYS CA C 56.173 0.075 . 136 13 13 LYS CB C 30.289 0.101 . 137 13 13 LYS CG C 22.927 0.150 . 138 13 13 LYS N N 121.108 0.153 . 139 14 14 LYS H H 8.686 0.025 . 140 14 14 LYS HA H 3.697 0.025 . 141 14 14 LYS HB2 H 1.749 0.025 . 142 14 14 LYS HB3 H 1.649 0.025 . 143 14 14 LYS HD2 H 1.413 0.032 . 144 14 14 LYS HD3 H 1.413 0.032 . 145 14 14 LYS HE2 H 2.725 0.025 . 146 14 14 LYS HE3 H 2.528 0.025 . 147 14 14 LYS HG2 H 1.582 0.015 . 148 14 14 LYS HG3 H 1.261 0.015 . 149 14 14 LYS C C 176.707 0.150 . 150 14 14 LYS CA C 57.897 0.053 . 151 14 14 LYS CB C 30.268 0.038 . 152 14 14 LYS CD C 27.452 0.150 . 153 14 14 LYS CE C 38.890 0.256 . 154 14 14 LYS CG C 24.134 0.201 . 155 14 14 LYS N N 119.567 0.150 . 156 15 15 LYS H H 7.128 0.025 . 157 15 15 LYS HA H 3.812 0.025 . 158 15 15 LYS HB2 H 1.705 0.025 . 159 15 15 LYS HB3 H 1.705 0.025 . 160 15 15 LYS HD2 H 1.437 0.015 . 161 15 15 LYS HD3 H 1.465 0.015 . 162 15 15 LYS HE2 H 2.735 0.015 . 163 15 15 LYS HE3 H 2.755 0.025 . 164 15 15 LYS HG2 H 1.417 0.025 . 165 15 15 LYS HG3 H 1.208 0.019 . 166 15 15 LYS C C 176.212 0.150 . 167 15 15 LYS CA C 56.572 0.281 . 168 15 15 LYS CB C 29.605 0.252 . 169 15 15 LYS CD C 26.507 0.150 . 170 15 15 LYS CE C 39.214 0.200 . 171 15 15 LYS CG C 22.597 0.270 . 172 15 15 LYS N N 117.784 0.150 . 173 16 16 GLU H H 7.677 0.025 . 174 16 16 GLU HA H 3.862 0.025 . 175 16 16 GLU HB2 H 2.006 0.025 . 176 16 16 GLU HB3 H 1.915 0.025 . 177 16 16 GLU HG2 H 2.064 0.025 . 178 16 16 GLU HG3 H 1.772 0.025 . 179 16 16 GLU C C 175.508 0.150 . 180 16 16 GLU CA C 56.130 0.079 . 181 16 16 GLU CB C 26.902 0.135 . 182 16 16 GLU CG C 33.126 0.001 . 183 16 16 GLU N N 121.227 0.150 . 184 17 17 LEU H H 8.325 0.025 . 185 17 17 LEU HA H 3.600 0.025 . 186 17 17 LEU HB2 H 1.940 0.025 . 187 17 17 LEU HB3 H 1.477 0.025 . 188 17 17 LEU HD1 H 0.846 0.025 . 189 17 17 LEU HD2 H 0.803 0.025 . 190 17 17 LEU HG H 1.477 0.031 . 191 17 17 LEU C C 174.465 0.150 . 192 17 17 LEU CA C 55.131 0.021 . 193 17 17 LEU CB C 38.439 0.118 . 194 17 17 LEU CD1 C 21.383 0.060 . 195 17 17 LEU CD2 C 24.008 0.102 . 196 17 17 LEU CG C 24.357 0.140 . 197 17 17 LEU N N 120.053 0.150 . 198 18 18 ILE H H 7.070 0.025 . 199 18 18 ILE HA H 3.310 0.025 . 200 18 18 ILE HB H 1.661 0.025 . 201 18 18 ILE HD1 H 0.644 0.025 . 202 18 18 ILE HG12 H 1.533 0.025 . 203 18 18 ILE HG13 H 0.933 0.025 . 204 18 18 ILE HG2 H 0.607 0.025 . 205 18 18 ILE C C 175.680 0.150 . 206 18 18 ILE CA C 62.223 0.100 . 207 18 18 ILE CB C 35.068 0.117 . 208 18 18 ILE CD1 C 10.223 0.033 . 209 18 18 ILE CG1 C 26.143 0.146 . 210 18 18 ILE CG2 C 14.080 0.029 . 211 18 18 ILE N N 117.477 0.150 . 212 19 19 TYR H H 6.857 0.025 . 213 19 19 TYR HA H 4.008 0.025 . 214 19 19 TYR HB2 H 2.822 0.033 . 215 19 19 TYR HB3 H 2.950 0.025 . 216 19 19 TYR HD1 H 6.828 0.024 . 217 19 19 TYR HD2 H 6.828 0.024 . 218 19 19 TYR HE1 H 6.481 0.015 . 219 19 19 TYR HE2 H 6.481 0.015 . 220 19 19 TYR C C 174.933 0.150 . 221 19 19 TYR CA C 57.710 0.138 . 222 19 19 TYR CB C 34.657 0.079 . 223 19 19 TYR CD1 C 130.482 0.150 . 224 19 19 TYR CD2 C 130.482 0.150 . 225 19 19 TYR CE1 C 115.113 0.150 . 226 19 19 TYR CE2 C 115.113 0.150 . 227 19 19 TYR N N 119.162 0.150 . 228 20 20 LEU H H 8.080 0.025 . 229 20 20 LEU HA H 3.576 0.025 . 230 20 20 LEU HB2 H 0.988 0.016 . 231 20 20 LEU HB3 H 1.659 0.025 . 232 20 20 LEU HD1 H -0.084 0.025 . 233 20 20 LEU HD2 H 0.552 0.025 . 234 20 20 LEU HG H 1.486 0.025 . 235 20 20 LEU C C 176.036 0.150 . 236 20 20 LEU CA C 54.904 0.028 . 237 20 20 LEU CB C 39.960 0.321 . 238 20 20 LEU CD1 C 22.600 0.080 . 239 20 20 LEU CD2 C 20.466 0.162 . 240 20 20 LEU CG C 23.550 0.226 . 241 20 20 LEU N N 120.426 0.150 . 242 21 21 VAL H H 8.561 0.025 . 243 21 21 VAL HA H 3.013 0.025 . 244 21 21 VAL HB H 1.728 0.025 . 245 21 21 VAL HG1 H 0.312 0.025 . 246 21 21 VAL HG2 H 0.677 0.025 . 247 21 21 VAL C C 148.258 0.150 . 248 21 21 VAL CA C 63.819 0.185 . 249 21 21 VAL CB C 28.645 0.095 . 250 21 21 VAL CG1 C 18.560 0.080 . 251 21 21 VAL CG2 C 20.980 0.125 . 252 21 21 VAL N N 120.008 0.150 . 253 22 22 GLU H H 7.499 0.025 . 254 22 22 GLU HA H 3.542 0.025 . 255 22 22 GLU HB2 H 1.785 0.025 . 256 22 22 GLU HB3 H 1.688 0.025 . 257 22 22 GLU HG2 H 2.101 0.025 . 258 22 22 GLU HG3 H 1.863 0.025 . 259 22 22 GLU C C 174.643 0.150 . 260 22 22 GLU CA C 56.297 0.057 . 261 22 22 GLU CB C 26.262 0.110 . 262 22 22 GLU CG C 33.391 0.067 . 263 22 22 GLU N N 120.082 0.150 . 264 23 23 LYS H H 7.354 0.025 . 265 23 23 LYS HA H 3.490 0.025 . 266 23 23 LYS HB2 H 0.729 0.025 . 267 23 23 LYS HB3 H 0.856 0.025 . 268 23 23 LYS HD2 H 0.837 0.025 . 269 23 23 LYS HD3 H 0.968 0.025 . 270 23 23 LYS HE2 H 2.357 0.025 . 271 23 23 LYS HE3 H 2.423 0.025 . 272 23 23 LYS HG2 H 0.353 0.025 . 273 23 23 LYS HG3 H -0.252 0.025 . 274 23 23 LYS C C 175.150 0.150 . 275 23 23 LYS CA C 55.514 0.044 . 276 23 23 LYS CB C 30.489 0.154 . 277 23 23 LYS CD C 26.370 0.273 . 278 23 23 LYS CE C 39.027 0.074 . 279 23 23 LYS CG C 21.221 0.091 . 280 23 23 LYS N N 117.373 0.150 . 281 24 24 TYR H H 8.259 0.025 . 282 24 24 TYR HA H 4.192 0.025 . 283 24 24 TYR HB2 H 2.227 0.015 . 284 24 24 TYR HB3 H 2.530 0.025 . 285 24 24 TYR HD1 H 6.472 0.015 . 286 24 24 TYR HD2 H 6.472 0.015 . 287 24 24 TYR HE1 H 6.328 0.015 . 288 24 24 TYR HE2 H 6.328 0.015 . 289 24 24 TYR C C 174.049 0.150 . 290 24 24 TYR CA C 56.082 0.023 . 291 24 24 TYR CB C 37.070 0.200 . 292 24 24 TYR CD1 C 129.559 0.150 . 293 24 24 TYR CD2 C 129.559 0.150 . 294 24 24 TYR CE1 C 114.499 0.150 . 295 24 24 TYR CE2 C 114.499 0.150 . 296 24 24 TYR N N 114.131 0.150 . 297 25 25 GLY H H 7.829 0.025 . 298 25 25 GLY HA2 H 3.592 0.025 . 299 25 25 GLY HA3 H 4.282 0.025 . 300 25 25 GLY C C 170.783 0.150 . 301 25 25 GLY CA C 41.361 0.054 . 302 25 25 GLY N N 109.673 0.150 . 303 26 26 PHE H H 8.142 0.025 . 304 26 26 PHE HA H 4.081 0.025 . 305 26 26 PHE HB2 H 2.941 0.025 . 306 26 26 PHE HB3 H 2.835 0.025 . 307 26 26 PHE HD1 H 7.076 0.024 . 308 26 26 PHE HD2 H 7.076 0.024 . 309 26 26 PHE HE1 H 7.064 0.015 . 310 26 26 PHE HE2 H 7.064 0.015 . 311 26 26 PHE HZ H 7.055 0.015 . 312 26 26 PHE C C 173.524 0.150 . 313 26 26 PHE CA C 58.261 0.215 . 314 26 26 PHE CB C 37.159 0.049 . 315 26 26 PHE CD1 C 128.911 0.150 . 316 26 26 PHE CD2 C 128.911 0.150 . 317 26 26 PHE CE1 C 128.942 0.150 . 318 26 26 PHE CE2 C 128.942 0.150 . 319 26 26 PHE CZ C 127.250 0.150 . 320 26 26 PHE N N 114.812 0.150 . 321 27 27 THR H H 7.859 0.025 . 322 27 27 THR HA H 4.126 0.025 . 323 27 27 THR HB H 4.261 0.025 . 324 27 27 THR HG2 H 0.800 0.025 . 325 27 27 THR C C 171.000 0.150 . 326 27 27 THR CA C 57.796 0.059 . 327 27 27 THR CB C 66.137 0.049 . 328 27 27 THR CG2 C 18.635 0.021 . 329 27 27 THR N N 104.629 0.150 . 330 28 28 HIS H H 6.982 0.025 . 331 28 28 HIS HA H 3.994 0.025 . 332 28 28 HIS HB2 H 2.340 0.025 . 333 28 28 HIS HB3 H 2.888 0.025 . 334 28 28 HIS HD2 H 6.713 0.015 . 335 28 28 HIS C C 174.576 0.150 . 336 28 28 HIS CA C 55.184 0.001 . 337 28 28 HIS CB C 30.465 0.106 . 338 28 28 HIS CD2 C 134.670 0.150 . 339 28 28 HIS N N 123.387 0.150 . 340 29 29 HIS H H 8.426 0.025 . 341 29 29 HIS HA H 3.955 0.025 . 342 29 29 HIS HB2 H 2.792 0.025 . 343 29 29 HIS HB3 H 2.917 0.025 . 344 29 29 HIS C C 174.715 0.150 . 345 29 29 HIS CA C 57.102 0.128 . 346 29 29 HIS CB C 26.300 0.249 . 347 29 29 HIS N N 127.331 0.150 . 348 30 30 LYS H H 10.737 0.025 . 349 30 30 LYS HA H 3.751 0.025 . 350 30 30 LYS HB2 H 1.141 0.024 . 351 30 30 LYS HB3 H 1.152 0.028 . 352 30 30 LYS HD2 H 0.795 0.025 . 353 30 30 LYS HD3 H 0.924 0.025 . 354 30 30 LYS HE2 H 2.577 0.025 . 355 30 30 LYS HE3 H 2.577 0.025 . 356 30 30 LYS HG2 H 0.856 0.015 . 357 30 30 LYS HG3 H 0.937 0.025 . 358 30 30 LYS C C 176.775 0.150 . 359 30 30 LYS CA C 56.690 0.200 . 360 30 30 LYS CB C 29.643 0.150 . 361 30 30 LYS CD C 26.090 0.134 . 362 30 30 LYS CE C 38.943 0.150 . 363 30 30 LYS CG C 22.988 0.200 . 364 30 30 LYS N N 124.235 0.150 . 365 31 31 VAL H H 6.899 0.025 . 366 31 31 VAL HA H 3.210 0.025 . 367 31 31 VAL HB H 2.102 0.025 . 368 31 31 VAL HG1 H 0.687 0.025 . 369 31 31 VAL HG2 H 0.733 0.025 . 370 31 31 VAL C C 175.023 0.150 . 371 31 31 VAL CA C 63.153 0.114 . 372 31 31 VAL CB C 29.197 0.057 . 373 31 31 VAL CG1 C 19.242 0.134 . 374 31 31 VAL CG2 C 21.173 0.093 . 375 31 31 VAL N N 119.853 0.150 . 376 32 32 ILE H H 7.960 0.025 . 377 32 32 ILE HA H 3.457 0.025 . 378 32 32 ILE HB H 1.527 0.025 . 379 32 32 ILE HD1 H 0.513 0.025 . 380 32 32 ILE HG12 H 0.928 0.025 . 381 32 32 ILE HG13 H 1.297 0.025 . 382 32 32 ILE HG2 H 0.630 0.025 . 383 32 32 ILE C C 176.538 0.150 . 384 32 32 ILE CA C 61.931 0.084 . 385 32 32 ILE CB C 34.999 0.219 . 386 32 32 ILE CD1 C 9.667 0.084 . 387 32 32 ILE CG1 C 25.449 0.110 . 388 32 32 ILE CG2 C 13.964 0.168 . 389 32 32 ILE N N 121.529 0.150 . 390 33 33 SER H H 8.036 0.025 . 391 33 33 SER HA H 3.977 0.025 . 392 33 33 SER HB2 H 3.656 0.025 . 393 33 33 SER C C 174.173 0.150 . 394 33 33 SER CA C 58.917 0.128 . 395 33 33 SER CB C 59.676 0.200 . 396 33 33 SER N N 113.938 0.150 . 397 34 34 PHE H H 7.598 0.025 . 398 34 34 PHE HA H 3.890 0.025 . 399 34 34 PHE HB2 H 2.806 0.025 . 400 34 34 PHE HB3 H 3.106 0.025 . 401 34 34 PHE HD1 H 6.906 0.020 . 402 34 34 PHE HD2 H 6.906 0.020 . 403 34 34 PHE HE1 H 7.273 0.015 . 404 34 34 PHE HE2 H 7.273 0.015 . 405 34 34 PHE C C 175.579 0.150 . 406 34 34 PHE CA C 58.867 0.064 . 407 34 34 PHE CB C 36.917 0.145 . 408 34 34 PHE CD1 C 129.345 0.150 . 409 34 34 PHE CD2 C 129.345 0.150 . 410 34 34 PHE CE1 C 128.236 0.150 . 411 34 34 PHE CE2 C 128.236 0.150 . 412 34 34 PHE N N 124.363 0.150 . 413 35 35 SER H H 8.753 0.025 . 414 35 35 SER HA H 3.902 0.025 . 415 35 35 SER HB2 H 3.883 0.025 . 416 35 35 SER HB3 H 3.894 0.025 . 417 35 35 SER C C 173.562 0.150 . 418 35 35 SER CA C 59.031 0.200 . 419 35 35 SER CB C 59.940 0.099 . 420 35 35 SER N N 114.383 0.150 . 421 36 36 GLN H H 7.811 0.025 . 422 36 36 GLN HA H 3.928 0.018 . 423 36 36 GLN HB2 H 1.824 0.025 . 424 36 36 GLN HB3 H 2.076 0.025 . 425 36 36 GLN HE21 H 6.642 0.025 . 426 36 36 GLN HE22 H 7.289 0.025 . 427 36 36 GLN HG2 H 2.445 0.025 . 428 36 36 GLN HG3 H 2.183 0.025 . 429 36 36 GLN C C 176.298 0.150 . 430 36 36 GLN CA C 56.194 0.150 . 431 36 36 GLN CB C 25.132 0.220 . 432 36 36 GLN CG C 31.301 0.072 . 433 36 36 GLN N N 120.391 0.150 . 434 36 36 GLN NE2 N 111.391 0.150 . 435 37 37 GLU H H 7.337 0.025 . 436 37 37 GLU HA H 3.934 0.025 . 437 37 37 GLU HB2 H 1.544 0.025 . 438 37 37 GLU HB3 H 1.750 0.025 . 439 37 37 GLU HG2 H 1.944 0.025 . 440 37 37 GLU HG3 H 1.955 0.025 . 441 37 37 GLU C C 175.941 0.150 . 442 37 37 GLU CA C 55.753 0.085 . 443 37 37 GLU CB C 25.720 0.103 . 444 37 37 GLU CG C 32.268 0.162 . 445 37 37 GLU N N 120.553 0.150 . 446 38 38 LEU H H 7.803 0.025 . 447 38 38 LEU HA H 3.691 0.015 . 448 38 38 LEU HB2 H 1.943 0.025 . 449 38 38 LEU HB3 H 1.028 0.025 . 450 38 38 LEU HD1 H 0.759 0.025 . 451 38 38 LEU HG H 1.436 0.015 . 452 38 38 LEU C C 174.945 0.150 . 453 38 38 LEU CA C 55.499 0.150 . 454 38 38 LEU CB C 38.341 0.243 . 455 38 38 LEU CD1 C 24.260 0.200 . 456 38 38 LEU CG C 24.561 0.150 . 457 38 38 LEU N N 121.675 0.150 . 458 39 39 ASP H H 8.201 0.025 . 459 39 39 ASP HA H 4.146 0.025 . 460 39 39 ASP HB2 H 2.579 0.025 . 461 39 39 ASP HB3 H 2.366 0.025 . 462 39 39 ASP C C 175.756 0.150 . 463 39 39 ASP CA C 54.805 0.089 . 464 39 39 ASP CB C 37.392 0.147 . 465 39 39 ASP N N 119.049 0.150 . 466 40 40 ARG H H 7.400 0.025 . 467 40 40 ARG HA H 3.818 0.025 . 468 40 40 ARG HB2 H 1.764 0.025 . 469 40 40 ARG HB3 H 1.693 0.025 . 470 40 40 ARG HD2 H 2.899 0.025 . 471 40 40 ARG HD3 H 3.021 0.025 . 472 40 40 ARG HG2 H 1.254 0.025 . 473 40 40 ARG HG3 H 1.557 0.025 . 474 40 40 ARG C C 177.070 0.150 . 475 40 40 ARG CA C 56.998 0.026 . 476 40 40 ARG CB C 27.305 0.154 . 477 40 40 ARG CD C 40.380 0.209 . 478 40 40 ARG CG C 25.207 0.101 . 479 40 40 ARG N N 119.194 0.150 . 480 41 41 LEU H H 7.623 0.025 . 481 41 41 LEU HA H 3.837 0.025 . 482 41 41 LEU HB2 H 1.131 0.015 . 483 41 41 LEU HB3 H 1.842 0.025 . 484 41 41 LEU HD1 H 0.523 0.025 . 485 41 41 LEU HD2 H 0.519 0.025 . 486 41 41 LEU HG H 1.658 0.025 . 487 41 41 LEU C C 175.891 0.150 . 488 41 41 LEU CA C 55.153 0.096 . 489 41 41 LEU CB C 39.015 0.117 . 490 41 41 LEU CD1 C 19.258 0.042 . 491 41 41 LEU CD2 C 22.862 0.200 . 492 41 41 LEU CG C 23.642 0.169 . 493 41 41 LEU N N 120.340 0.150 . 494 42 42 LEU H H 8.466 0.025 . 495 42 42 LEU HA H 3.737 0.025 . 496 42 42 LEU HB2 H 1.248 0.025 . 497 42 42 LEU HB3 H 1.744 0.025 . 498 42 42 LEU HD1 H 0.685 0.015 . 499 42 42 LEU C C 177.200 0.150 . 500 42 42 LEU CA C 55.463 0.072 . 501 42 42 LEU CB C 38.475 0.040 . 502 42 42 LEU CG C 24.483 0.150 . 503 42 42 LEU N N 119.790 0.150 . 504 43 43 ASN H H 7.880 0.025 . 505 43 43 ASN HA H 4.267 0.026 . 506 43 43 ASN HB2 H 2.591 0.025 . 507 43 43 ASN HB3 H 2.507 0.025 . 508 43 43 ASN HD21 H 6.755 0.025 . 509 43 43 ASN HD22 H 7.327 0.025 . 510 43 43 ASN C C 174.988 0.150 . 511 43 43 ASN CA C 53.143 0.289 . 512 43 43 ASN CB C 35.319 0.102 . 513 43 43 ASN N N 116.995 0.150 . 514 43 43 ASN ND2 N 113.349 0.150 . 515 44 44 LEU H H 7.704 0.025 . 516 44 44 LEU HA H 3.946 0.025 . 517 44 44 LEU HB2 H 1.630 0.025 . 518 44 44 LEU HB3 H 1.592 0.025 . 519 44 44 LEU HD1 H 0.672 0.025 . 520 44 44 LEU HD2 H 0.515 0.025 . 521 44 44 LEU HG H 1.330 0.025 . 522 44 44 LEU C C 175.563 0.150 . 523 44 44 LEU CA C 54.868 0.112 . 524 44 44 LEU CB C 38.757 0.116 . 525 44 44 LEU CD1 C 20.966 0.200 . 526 44 44 LEU CD2 C 20.932 0.200 . 527 44 44 LEU CG C 23.801 0.200 . 528 44 44 LEU N N 123.227 0.150 . 529 45 45 LEU H H 7.909 0.025 . 530 45 45 LEU HA H 3.736 0.016 . 531 45 45 LEU HB2 H 1.747 0.025 . 532 45 45 LEU HD1 H 0.685 0.035 . 533 45 45 LEU HD2 H 0.677 0.025 . 534 45 45 LEU HG H 1.494 0.025 . 535 45 45 LEU C C 175.453 0.150 . 536 45 45 LEU CA C 55.403 0.150 . 537 45 45 LEU CB C 38.415 0.200 . 538 45 45 LEU CD1 C 22.757 0.180 . 539 45 45 LEU CD2 C 21.445 0.054 . 540 45 45 LEU CG C 24.355 0.194 . 541 45 45 LEU N N 120.090 0.177 . 542 46 46 ILE H H 7.476 0.025 . 543 46 46 ILE HA H 3.389 0.025 . 544 46 46 ILE HB H 1.727 0.025 . 545 46 46 ILE HD1 H 0.636 0.025 . 546 46 46 ILE HG12 H 1.534 0.025 . 547 46 46 ILE HG13 H 0.919 0.025 . 548 46 46 ILE HG2 H 0.657 0.025 . 549 46 46 ILE C C 176.546 0.150 . 550 46 46 ILE CA C 62.106 0.200 . 551 46 46 ILE CB C 35.212 0.081 . 552 46 46 ILE CD1 C 10.146 0.106 . 553 46 46 ILE CG1 C 26.346 0.097 . 554 46 46 ILE CG2 C 14.323 0.122 . 555 46 46 ILE N N 118.045 0.150 . 556 47 47 GLU H H 7.751 0.025 . 557 47 47 GLU HA H 3.771 0.025 . 558 47 47 GLU HB2 H 1.937 0.025 . 559 47 47 GLU HB3 H 1.937 0.025 . 560 47 47 GLU HG2 H 2.119 0.025 . 561 47 47 GLU HG3 H 2.119 0.025 . 562 47 47 GLU C C 176.322 0.150 . 563 47 47 GLU CA C 56.605 0.127 . 564 47 47 GLU CB C 26.573 0.091 . 565 47 47 GLU CG C 33.276 0.016 . 566 47 47 GLU N N 121.604 0.150 . 567 48 48 LEU H H 8.260 0.025 . 568 48 48 LEU HA H 3.852 0.025 . 569 48 48 LEU HB2 H 1.304 0.025 . 570 48 48 LEU HB3 H 1.613 0.025 . 571 48 48 LEU HD1 H 0.598 0.025 . 572 48 48 LEU HD2 H 0.598 0.025 . 573 48 48 LEU HG H 1.595 0.025 . 574 48 48 LEU C C 176.999 0.150 . 575 48 48 LEU CA C 54.733 0.257 . 576 48 48 LEU CB C 39.188 0.157 . 577 48 48 LEU CD1 C 22.779 0.073 . 578 48 48 LEU CD2 C 20.334 0.056 . 579 48 48 LEU CG C 23.638 0.200 . 580 48 48 LEU N N 119.757 0.150 . 581 49 49 LYS H H 8.118 0.025 . 582 49 49 LYS HA H 3.817 0.025 . 583 49 49 LYS HB2 H 1.656 0.017 . 584 49 49 LYS HB3 H 1.656 0.017 . 585 49 49 LYS HD2 H 1.155 0.015 . 586 49 49 LYS HD3 H 1.231 0.015 . 587 49 49 LYS HE2 H 2.044 0.025 . 588 49 49 LYS HE3 H 2.313 0.025 . 589 49 49 LYS HG2 H 1.229 0.015 . 590 49 49 LYS HG3 H 1.373 0.016 . 591 49 49 LYS C C 175.843 0.150 . 592 49 49 LYS CA C 56.187 0.200 . 593 49 49 LYS CB C 29.915 0.150 . 594 49 49 LYS CD C 26.639 0.150 . 595 49 49 LYS CE C 38.785 0.004 . 596 49 49 LYS CG C 23.006 0.245 . 597 49 49 LYS N N 118.269 0.150 . 598 50 50 THR H H 7.808 0.025 . 599 50 50 THR HA H 3.895 0.025 . 600 50 50 THR HB H 4.077 0.025 . 601 50 50 THR HG2 H 1.007 0.025 . 602 50 50 THR C C 172.581 0.150 . 603 50 50 THR CA C 61.493 0.038 . 604 50 50 THR CB C 66.688 0.033 . 605 50 50 THR CG2 C 18.569 0.055 . 606 50 50 THR N N 113.760 0.150 . 607 51 51 LYS H H 7.832 0.025 . 608 51 51 LYS HA H 3.899 0.025 . 609 51 51 LYS HB2 H 1.638 0.025 . 610 51 51 LYS HB3 H 1.637 0.025 . 611 51 51 LYS HD2 H 1.419 0.025 . 612 51 51 LYS HD3 H 1.430 0.023 . 613 51 51 LYS HE2 H 2.713 0.015 . 614 51 51 LYS HE3 H 2.713 0.015 . 615 51 51 LYS HG2 H 1.302 0.015 . 616 51 51 LYS HG3 H 1.299 0.015 . 617 51 51 LYS C C 174.435 0.150 . 618 51 51 LYS CA C 55.006 0.200 . 619 51 51 LYS CB C 29.560 0.215 . 620 51 51 LYS CD C 26.261 0.200 . 621 51 51 LYS CE C 39.193 0.150 . 622 51 51 LYS CG C 22.443 0.150 . 623 51 51 LYS N N 122.638 0.150 . 624 52 52 LYS H H 7.870 0.025 . 625 52 52 LYS HA H 3.963 0.025 . 626 52 52 LYS HB2 H 1.602 0.025 . 627 52 52 LYS HB3 H 1.602 0.025 . 628 52 52 LYS HD2 H 1.395 0.015 . 629 52 52 LYS HD3 H 1.395 0.015 . 630 52 52 LYS HE2 H 2.721 0.015 . 631 52 52 LYS HE3 H 2.721 0.015 . 632 52 52 LYS HG2 H 1.124 0.025 . 633 52 52 LYS HG3 H 1.124 0.025 . 634 52 52 LYS C C 174.467 0.150 . 635 52 52 LYS CA C 54.256 0.200 . 636 52 52 LYS CB C 29.858 0.200 . 637 52 52 LYS CD C 26.199 0.150 . 638 52 52 LYS CE C 39.185 0.150 . 639 52 52 LYS CG C 21.988 0.200 . 640 52 52 LYS N N 120.443 0.150 . 641 53 53 LYS H H 7.912 0.025 . 642 53 53 LYS HA H 3.932 0.015 . 643 53 53 LYS HB2 H 1.537 0.015 . 644 53 53 LYS HB3 H 1.537 0.015 . 645 53 53 LYS HD2 H 1.433 0.015 . 646 53 53 LYS HD3 H 1.433 0.015 . 647 53 53 LYS HE2 H 2.701 0.015 . 648 53 53 LYS HE3 H 2.701 0.015 . 649 53 53 LYS HG2 H 1.190 0.025 . 650 53 53 LYS HG3 H 1.253 0.015 . 651 53 53 LYS C C 174.258 0.150 . 652 53 53 LYS CA C 54.258 0.150 . 653 53 53 LYS CB C 29.837 0.150 . 654 53 53 LYS CD C 26.262 0.150 . 655 53 53 LYS CE C 39.239 0.150 . 656 53 53 LYS CG C 22.137 0.039 . 657 53 53 LYS N N 121.411 0.150 . 658 54 54 ARG H H 8.002 0.025 . 659 54 54 ARG HA H 3.935 0.025 . 660 54 54 ARG HB2 H 1.484 0.025 . 661 54 54 ARG HB3 H 1.484 0.025 . 662 54 54 ARG HD2 H 2.867 0.025 . 663 54 54 ARG HD3 H 2.867 0.025 . 664 54 54 ARG HG2 H 1.212 0.025 . 665 54 54 ARG HG3 H 1.320 0.025 . 666 54 54 ARG C C 173.815 0.150 . 667 54 54 ARG CA C 54.150 0.200 . 668 54 54 ARG CB C 27.744 0.074 . 669 54 54 ARG CD C 40.418 0.200 . 670 54 54 ARG CG C 24.236 0.062 . 671 54 54 ARG N N 121.127 0.150 . 672 55 55 TYR H H 8.027 0.025 . 673 55 55 TYR HA H 4.257 0.025 . 674 55 55 TYR HB2 H 2.704 0.025 . 675 55 55 TYR HB3 H 2.823 0.025 . 676 55 55 TYR HD1 H 6.846 0.017 . 677 55 55 TYR HD2 H 6.846 0.017 . 678 55 55 TYR HE1 H 6.500 0.017 . 679 55 55 TYR HE2 H 6.500 0.017 . 680 55 55 TYR C C 173.526 0.150 . 681 55 55 TYR CA C 55.631 0.106 . 682 55 55 TYR CB C 35.681 0.084 . 683 55 55 TYR CD1 C 130.315 0.150 . 684 55 55 TYR CD2 C 130.315 0.150 . 685 55 55 TYR CE1 C 115.197 0.150 . 686 55 55 TYR CE2 C 115.197 0.150 . 687 55 55 TYR N N 120.446 0.150 . 688 56 56 SER H H 8.046 0.025 . 689 56 56 SER HA H 4.131 0.025 . 690 56 56 SER HB2 H 3.607 0.025 . 691 56 56 SER HB3 H 3.644 0.025 . 692 56 56 SER C C 171.968 0.150 . 693 56 56 SER CA C 55.890 0.200 . 694 56 56 SER CB C 60.812 0.094 . 695 56 56 SER N N 116.809 0.150 . 696 57 57 LEU H H 7.975 0.025 . 697 57 57 LEU HA H 4.008 0.025 . 698 57 57 LEU HB2 H 1.353 0.015 . 699 57 57 LEU HB3 H 1.407 0.025 . 700 57 57 LEU HD1 H 0.604 0.025 . 701 57 57 LEU HD2 H 0.655 0.025 . 702 57 57 LEU HG H 1.390 0.025 . 703 57 57 LEU C C 174.808 0.150 . 704 57 57 LEU CA C 52.970 0.170 . 705 57 57 LEU CB C 39.142 0.096 . 706 57 57 LEU CD1 C 20.547 0.082 . 707 57 57 LEU CD2 C 21.977 0.040 . 708 57 57 LEU CG C 24.051 0.200 . 709 57 57 LEU N N 123.508 0.150 . stop_ save_