data_7350 ####################### # 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 7350 _BMRB_flat_file_name bmr7350.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. . . 6 Dejong R. . . 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" 365 "13C chemical shifts" 257 "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 54 _Mol_residue_sequence ; MEMGQLKNKIENKKKELIQL VARHGLDHDKVLLFSRDLDK LINKFMNVKDKVHK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 MET 4 GLY 5 GLN 6 LEU 7 LYS 8 ASN 9 LYS 10 ILE 11 GLU 12 ASN 13 LYS 14 LYS 15 LYS 16 GLU 17 LEU 18 ILE 19 GLN 20 LEU 21 VAL 22 ALA 23 ARG 24 HIS 25 GLY 26 LEU 27 ASP 28 HIS 29 ASP 30 LYS 31 VAL 32 LEU 33 LEU 34 PHE 35 SER 36 ARG 37 ASP 38 LEU 39 ASP 40 LYS 41 LEU 42 ILE 43 ASN 44 LYS 45 PHE 46 MET 47 ASN 48 VAL 49 LYS 50 ASP 51 LYS 52 VAL 53 HIS 54 LYS 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 2BZB "Nmr Solution Structure Of A Protein Aspartic Acid Phosphate Phosphatase From Bacillus Anthracis" 100.00 62 100.00 100.00 3.38e-27 DBJ BAL17403 "conserved domain protein [Bacillus cereus NC7401]" 100.00 72 98.15 98.15 1.12e-26 DBJ GAE97096 "stage 0 sporulation regulatory protein [Bacillus anthracis CZC5]" 100.00 63 100.00 100.00 1.86e-27 EMBL CCW06493 "Stage 0 sporulation regulatory protein [Bacillus sp. GeD10]" 100.00 54 98.15 98.15 2.20e-26 GB AAP25588 "stage 0 sporulation regulatory protein [Bacillus anthracis str. Ames]" 100.00 72 100.00 100.00 1.13e-27 GB AAT30765 "conserved domain protein [Bacillus anthracis str. 'Ames Ancestor']" 100.00 72 100.00 100.00 1.13e-27 GB AAT53854 "conserved domain protein [Bacillus anthracis str. Sterne]" 100.00 72 100.00 100.00 1.13e-27 GB AAT63164 "possible stage 0 sporulation regulatory protein [Bacillus thuringiensis serovar konkukian str. 97-27]" 100.00 72 98.15 98.15 1.12e-26 GB AAU18752 "possible stage 0 sporulation regulatory protein [Bacillus cereus E33L]" 100.00 72 98.15 98.15 1.12e-26 REF NP_844102 "stage 0 sporulation regulatory protein [Bacillus anthracis str. Ames]" 100.00 72 100.00 100.00 1.13e-27 REF WP_000291689 "MULTISPECIES: hypothetical protein [Bacillus]" 100.00 72 98.15 98.15 1.14e-26 REF WP_000425177 "hypothetical protein [Bacillus cereus]" 100.00 54 98.15 98.15 2.20e-26 REF WP_000515272 "MULTISPECIES: hypothetical protein [Bacillus cereus group]" 100.00 63 98.15 98.15 1.98e-26 REF WP_000515273 "hypothetical protein [Bacillus anthracis]" 100.00 63 100.00 100.00 1.86e-27 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_HNH-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNH-NOESY _Sample_label $sample save_ save_HCH-NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCH-NOESY _Sample_label $sample save_ save_CNH-_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'CNH- NOESY' _Sample_label $sample save_ save_HH-NOESY_13 _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 7.0 . pH pressure 1.0 . ATM temperature 298.0 . 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 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 4.026 0.004 . 2 1 1 MET HB2 H 2.112 0.004 . 3 1 1 MET HB3 H 2.058 0.004 . 4 1 1 MET HE H 2.043 0.010 . 5 1 1 MET HG2 H 2.567 0.010 . 6 1 1 MET HG3 H 2.534 0.030 . 7 1 1 MET CB C 30.995 0.100 . 8 1 1 MET CE C 71.156 0.100 . 9 1 1 MET CG C 28.274 0.100 . 10 2 2 GLU HA H 4.380 0.015 . 11 2 2 GLU HB2 H 2.120 0.005 . 12 2 2 GLU HB3 H 1.944 0.008 . 13 2 2 GLU HG2 H 2.317 0.010 . 14 2 2 GLU HG3 H 2.301 0.015 . 15 2 2 GLU CA C 53.725 0.100 . 16 2 2 GLU CB C 27.594 0.100 . 17 2 2 GLU CG C 33.553 0.100 . 18 3 3 MET H H 8.786 0.010 . 19 3 3 MET HA H 4.388 0.005 . 20 3 3 MET HB2 H 2.068 0.015 . 21 3 3 MET HB3 H 2.068 0.015 . 22 3 3 MET HE H 2.043 0.010 . 23 3 3 MET HG2 H 2.612 0.015 . 24 3 3 MET HG3 H 2.575 0.010 . 25 3 3 MET C C 174.957 0.100 . 26 3 3 MET CA C 54.033 0.100 . 27 3 3 MET CB C 29.754 0.100 . 28 3 3 MET CE C 71.156 0.100 . 29 3 3 MET CG C 29.544 0.100 . 30 3 3 MET N N 123.131 0.100 . 31 4 4 GLY H H 8.695 0.010 . 32 4 4 GLY HA2 H 3.961 0.009 . 33 4 4 GLY HA3 H 3.852 0.006 . 34 4 4 GLY C C 172.952 0.100 . 35 4 4 GLY CA C 43.855 0.100 . 36 4 4 GLY N N 109.240 0.100 . 37 5 5 GLN H H 8.028 0.010 . 38 5 5 GLN HA H 4.254 0.005 . 39 5 5 GLN HB2 H 2.161 0.005 . 40 5 5 GLN HB3 H 2.080 0.001 . 41 5 5 GLN HE21 H 7.557 0.010 . 42 5 5 GLN HE22 H 6.882 0.010 . 43 5 5 GLN HG2 H 2.449 0.004 . 44 5 5 GLN HG3 H 2.372 0.007 . 45 5 5 GLN C C 175.185 0.100 . 46 5 5 GLN CA C 54.807 0.100 . 47 5 5 GLN CB C 26.166 0.100 . 48 5 5 GLN CG C 31.356 0.100 . 49 5 5 GLN N N 119.958 0.100 . 50 5 5 GLN NE2 N 112.594 0.100 . 51 6 6 LEU H H 8.166 0.010 . 52 6 6 LEU HA H 4.053 0.006 . 53 6 6 LEU HB2 H 1.603 0.015 . 54 6 6 LEU HB3 H 1.774 0.015 . 55 6 6 LEU HD1 H 0.856 0.010 . 56 6 6 LEU HD2 H 0.913 0.015 . 57 6 6 LEU HG H 1.539 0.004 . 58 6 6 LEU C C 175.765 0.100 . 59 6 6 LEU CA C 55.343 0.100 . 60 6 6 LEU CB C 38.864 0.100 . 61 6 6 LEU CD1 C 22.294 0.100 . 62 6 6 LEU CD2 C 21.282 0.100 . 63 6 6 LEU CG C 24.603 0.100 . 64 6 6 LEU N N 122.147 0.100 . 65 7 7 LYS H H 8.379 0.010 . 66 7 7 LYS HA H 3.820 0.006 . 67 7 7 LYS HB2 H 1.881 0.010 . 68 7 7 LYS HB3 H 1.845 0.010 . 69 7 7 LYS HD2 H 1.661 0.010 . 70 7 7 LYS HD3 H 1.661 0.010 . 71 7 7 LYS HE2 H 2.941 0.010 . 72 7 7 LYS HE3 H 2.941 0.010 . 73 7 7 LYS HG2 H 1.502 0.015 . 74 7 7 LYS HG3 H 1.323 0.015 . 75 7 7 LYS C C 175.996 0.100 . 76 7 7 LYS CA C 57.440 0.100 . 77 7 7 LYS CB C 29.296 0.100 . 78 7 7 LYS CD C 26.661 0.100 . 79 7 7 LYS CE C 39.391 0.100 . 80 7 7 LYS CG C 22.727 0.100 . 81 7 7 LYS N N 118.349 0.100 . 82 8 8 ASN H H 7.797 0.010 . 83 8 8 ASN HA H 4.442 0.015 . 84 8 8 ASN HB2 H 2.839 0.015 . 85 8 8 ASN HB3 H 2.839 0.015 . 86 8 8 ASN HD21 H 7.588 0.010 . 87 8 8 ASN HD22 H 6.917 0.010 . 88 8 8 ASN C C 174.791 0.100 . 89 8 8 ASN CA C 53.489 0.100 . 90 8 8 ASN CB C 35.683 0.100 . 91 8 8 ASN N N 117.612 0.100 . 92 8 8 ASN ND2 N 112.418 0.100 . 93 9 9 LYS H H 8.028 0.010 . 94 9 9 LYS HA H 4.097 0.015 . 95 9 9 LYS HB2 H 1.868 0.015 . 96 9 9 LYS HB3 H 2.041 0.010 . 97 9 9 LYS HD2 H 1.603 0.010 . 98 9 9 LYS HD3 H 1.603 0.010 . 99 9 9 LYS HE2 H 2.956 0.010 . 100 9 9 LYS HE3 H 2.956 0.010 . 101 9 9 LYS HG2 H 1.674 0.015 . 102 9 9 LYS HG3 H 1.488 0.003 . 103 9 9 LYS C C 177.275 0.100 . 104 9 9 LYS CA C 57.032 0.100 . 105 9 9 LYS CB C 30.184 0.100 . 106 9 9 LYS CD C 26.673 0.100 . 107 9 9 LYS CE C 39.480 0.100 . 108 9 9 LYS CG C 23.182 0.100 . 109 9 9 LYS N N 120.506 0.100 . 110 10 10 ILE H H 8.526 0.010 . 111 10 10 ILE HA H 3.410 0.002 . 112 10 10 ILE HB H 1.904 0.010 . 113 10 10 ILE HD1 H 0.685 0.010 . 114 10 10 ILE HG12 H 0.755 0.010 . 115 10 10 ILE HG13 H 1.767 0.010 . 116 10 10 ILE HG2 H 0.797 0.015 . 117 10 10 ILE C C 174.342 0.100 . 118 10 10 ILE CA C 63.589 0.100 . 119 10 10 ILE CB C 35.272 0.100 . 120 10 10 ILE CD1 C 11.359 0.100 . 121 10 10 ILE CG1 C 29.255 0.100 . 122 10 10 ILE CG2 C 14.224 0.100 . 123 10 10 ILE N N 121.427 0.100 . 124 11 11 GLU H H 8.086 0.010 . 125 11 11 GLU HA H 3.977 0.004 . 126 11 11 GLU HB2 H 2.054 0.015 . 127 11 11 GLU HB3 H 2.130 0.015 . 128 11 11 GLU HG2 H 2.354 0.015 . 129 11 11 GLU HG3 H 2.247 0.015 . 130 11 11 GLU C C 176.315 0.100 . 131 11 11 GLU CA C 56.658 0.100 . 132 11 11 GLU CB C 26.316 0.100 . 133 11 11 GLU CG C 32.867 0.100 . 134 11 11 GLU N N 119.831 0.100 . 135 12 12 ASN H H 8.005 0.010 . 136 12 12 ASN HA H 4.439 0.015 . 137 12 12 ASN HB2 H 2.829 0.001 . 138 12 12 ASN HB3 H 2.829 0.001 . 139 12 12 ASN HD21 H 7.559 0.010 . 140 12 12 ASN HD22 H 6.818 0.010 . 141 12 12 ASN C C 174.898 0.100 . 142 12 12 ASN CA C 53.673 0.100 . 143 12 12 ASN CB C 35.615 0.100 . 144 12 12 ASN N N 116.912 0.100 . 145 12 12 ASN ND2 N 112.560 0.100 . 146 13 13 LYS H H 8.128 0.010 . 147 13 13 LYS HA H 4.123 0.004 . 148 13 13 LYS HB2 H 1.785 0.009 . 149 13 13 LYS HB3 H 1.909 0.022 . 150 13 13 LYS HD2 H 1.764 0.010 . 151 13 13 LYS HD3 H 1.963 0.008 . 152 13 13 LYS HE2 H 3.002 0.003 . 153 13 13 LYS HE3 H 2.711 0.003 . 154 13 13 LYS HG2 H 1.409 0.011 . 155 13 13 LYS HG3 H 1.530 0.032 . 156 13 13 LYS C C 175.823 0.100 . 157 13 13 LYS CA C 54.224 0.100 . 158 13 13 LYS CB C 27.493 0.100 . 159 13 13 LYS CD C 23.602 0.100 . 160 13 13 LYS CE C 38.765 0.100 . 161 13 13 LYS CG C 21.872 0.100 . 162 13 13 LYS N N 120.599 0.100 . 163 14 14 LYS H H 8.724 0.010 . 164 14 14 LYS HA H 3.707 0.010 . 165 14 14 LYS HB2 H 2.002 0.010 . 166 14 14 LYS HB3 H 1.860 0.010 . 167 14 14 LYS HD2 H 1.706 0.010 . 168 14 14 LYS HD3 H 1.528 0.015 . 169 14 14 LYS HE2 H 2.791 0.008 . 170 14 14 LYS HE3 H 2.704 0.004 . 171 14 14 LYS HG2 H 1.122 0.010 . 172 14 14 LYS HG3 H 1.534 0.015 . 173 14 14 LYS C C 175.209 0.100 . 174 14 14 LYS CA C 57.717 0.100 . 175 14 14 LYS CB C 29.301 0.100 . 176 14 14 LYS CD C 26.806 0.100 . 177 14 14 LYS CE C 38.604 0.100 . 178 14 14 LYS CG C 21.995 0.100 . 179 14 14 LYS N N 119.511 0.100 . 180 15 15 LYS H H 7.804 0.010 . 181 15 15 LYS HA H 3.881 0.015 . 182 15 15 LYS HB2 H 2.009 0.010 . 183 15 15 LYS HB3 H 1.925 0.010 . 184 15 15 LYS HD2 H 1.697 0.010 . 185 15 15 LYS HD3 H 1.697 0.010 . 186 15 15 LYS HE2 H 2.958 0.010 . 187 15 15 LYS HE3 H 2.958 0.010 . 188 15 15 LYS HG2 H 1.689 0.015 . 189 15 15 LYS HG3 H 1.386 0.015 . 190 15 15 LYS C C 176.794 0.100 . 191 15 15 LYS CA C 57.640 0.100 . 192 15 15 LYS CB C 29.434 0.100 . 193 15 15 LYS CD C 26.768 0.100 . 194 15 15 LYS CE C 39.504 0.100 . 195 15 15 LYS CG C 23.114 0.100 . 196 15 15 LYS N N 117.560 0.100 . 197 16 16 GLU H H 7.963 0.010 . 198 16 16 GLU HA H 3.993 0.015 . 199 16 16 GLU HB2 H 1.872 0.010 . 200 16 16 GLU HB3 H 2.372 0.015 . 201 16 16 GLU HG2 H 2.232 0.010 . 202 16 16 GLU HG3 H 2.663 0.010 . 203 16 16 GLU C C 176.961 0.100 . 204 16 16 GLU CA C 56.539 0.100 . 205 16 16 GLU CB C 27.543 0.100 . 206 16 16 GLU CG C 33.711 0.100 . 207 16 16 GLU N N 118.730 0.100 . 208 17 17 LEU H H 8.134 0.010 . 209 17 17 LEU HA H 4.040 0.015 . 210 17 17 LEU HB2 H 2.141 0.015 . 211 17 17 LEU HB3 H 1.494 0.003 . 212 17 17 LEU HD1 H 0.939 0.008 . 213 17 17 LEU HD2 H 0.940 0.004 . 214 17 17 LEU HG H 1.663 0.007 . 215 17 17 LEU C C 175.161 0.100 . 216 17 17 LEU CA C 55.965 0.100 . 217 17 17 LEU CB C 39.231 0.100 . 218 17 17 LEU CD1 C 23.968 0.100 . 219 17 17 LEU CD2 C 21.652 0.100 . 220 17 17 LEU CG C 24.826 0.100 . 221 17 17 LEU N N 120.495 0.100 . 222 18 18 ILE H H 8.417 0.010 . 223 18 18 ILE HA H 3.513 0.012 . 224 18 18 ILE HB H 1.850 0.010 . 225 18 18 ILE HD1 H 0.800 0.010 . 226 18 18 ILE HG12 H 0.773 0.008 . 227 18 18 ILE HG13 H 1.768 0.005 . 228 18 18 ILE HG2 H 0.864 0.010 . 229 18 18 ILE C C 174.425 0.100 . 230 18 18 ILE CA C 63.610 0.100 . 231 18 18 ILE CB C 35.687 0.100 . 232 18 18 ILE CD1 C 12.105 0.100 . 233 18 18 ILE CG1 C 27.338 0.100 . 234 18 18 ILE CG2 C 15.007 0.100 . 235 18 18 ILE N N 119.102 0.100 . 236 19 19 GLN H H 7.937 0.010 . 237 19 19 GLN HA H 3.968 0.004 . 238 19 19 GLN HB2 H 2.127 0.015 . 239 19 19 GLN HB3 H 2.092 0.005 . 240 19 19 GLN HE21 H 7.428 0.010 . 241 19 19 GLN HE22 H 6.864 0.010 . 242 19 19 GLN HG2 H 2.383 0.015 . 243 19 19 GLN HG3 H 2.521 0.015 . 244 19 19 GLN C C 176.169 0.100 . 245 19 19 GLN CA C 56.108 0.100 . 246 19 19 GLN CB C 25.865 0.100 . 247 19 19 GLN CG C 31.618 0.100 . 248 19 19 GLN N N 115.970 0.100 . 249 19 19 GLN NE2 N 111.760 0.100 . 250 20 20 LEU H H 7.581 0.010 . 251 20 20 LEU HA H 4.046 0.015 . 252 20 20 LEU HB2 H 1.970 0.010 . 253 20 20 LEU HB3 H 1.374 0.008 . 254 20 20 LEU HD1 H 0.820 0.001 . 255 20 20 LEU HD2 H 0.771 0.003 . 256 20 20 LEU HG H 1.870 0.009 . 257 20 20 LEU C C 175.923 0.100 . 258 20 20 LEU CA C 55.370 0.100 . 259 20 20 LEU CB C 40.426 0.100 . 260 20 20 LEU CD1 C 20.878 0.100 . 261 20 20 LEU CD2 C 23.966 0.100 . 262 20 20 LEU CG C 24.225 0.100 . 263 20 20 LEU N N 118.758 0.100 . 264 21 21 VAL H H 8.029 0.010 . 265 21 21 VAL HA H 3.500 0.009 . 266 21 21 VAL HB H 1.813 0.015 . 267 21 21 VAL HG1 H 0.291 0.004 . 268 21 21 VAL HG2 H 0.690 0.005 . 269 21 21 VAL C C 175.827 0.100 . 270 21 21 VAL CA C 63.833 0.100 . 271 21 21 VAL CB C 28.699 0.100 . 272 21 21 VAL CG1 C 18.077 0.100 . 273 21 21 VAL CG2 C 19.692 0.100 . 274 21 21 VAL N N 118.486 0.100 . 275 22 22 ALA H H 8.542 0.010 . 276 22 22 ALA HA H 3.986 0.006 . 277 22 22 ALA HB H 1.498 0.015 . 278 22 22 ALA C C 177.995 0.100 . 279 22 22 ALA CA C 52.408 0.100 . 280 22 22 ALA CB C 15.900 0.100 . 281 22 22 ALA N N 120.633 0.100 . 282 23 23 ARG H H 7.789 0.010 . 283 23 23 ARG HA H 4.128 0.015 . 284 23 23 ARG HB2 H 1.994 0.015 . 285 23 23 ARG HB3 H 2.079 0.015 . 286 23 23 ARG HD2 H 3.166 0.006 . 287 23 23 ARG HD3 H 3.166 0.006 . 288 23 23 ARG HG2 H 1.924 0.002 . 289 23 23 ARG HG3 H 1.755 0.007 . 290 23 23 ARG C C 174.475 0.100 . 291 23 23 ARG CA C 55.242 0.100 . 292 23 23 ARG CB C 27.249 0.100 . 293 23 23 ARG CD C 41.043 0.100 . 294 23 23 ARG CG C 24.831 0.100 . 295 23 23 ARG N N 117.910 0.100 . 296 24 24 HIS H H 7.948 0.010 . 297 24 24 HIS HA H 4.387 0.008 . 298 24 24 HIS HB2 H 2.946 0.004 . 299 24 24 HIS HB3 H 3.376 0.015 . 300 24 24 HIS HD2 H 6.925 0.007 . 301 24 24 HIS C C 172.538 0.100 . 302 24 24 HIS CA C 54.831 0.100 . 303 24 24 HIS CB C 27.176 0.100 . 304 24 24 HIS CD2 C 119.161 0.100 . 305 24 24 HIS N N 118.834 0.100 . 306 25 25 GLY H H 7.750 0.010 . 307 25 25 GLY HA2 H 4.194 0.004 . 308 25 25 GLY HA3 H 3.666 0.003 . 309 25 25 GLY C C 171.296 0.100 . 310 25 25 GLY CA C 43.048 0.100 . 311 25 25 GLY N N 104.698 0.100 . 312 26 26 LEU H H 7.130 0.010 . 313 26 26 LEU HA H 4.383 0.001 . 314 26 26 LEU HB2 H 1.437 0.015 . 315 26 26 LEU HB3 H 1.614 0.001 . 316 26 26 LEU HD1 H 0.871 0.010 . 317 26 26 LEU HD2 H 0.794 0.001 . 318 26 26 LEU HG H 1.771 0.002 . 319 26 26 LEU C C 173.358 0.100 . 320 26 26 LEU CA C 52.546 0.100 . 321 26 26 LEU CB C 41.273 0.100 . 322 26 26 LEU CD1 C 22.283 0.100 . 323 26 26 LEU CD2 C 21.968 0.100 . 324 26 26 LEU CG C 25.220 0.100 . 325 26 26 LEU N N 121.559 0.100 . 326 27 27 ASP H H 8.277 0.010 . 327 27 27 ASP HA H 4.566 0.008 . 328 27 27 ASP HB2 H 2.901 0.001 . 329 27 27 ASP HB3 H 2.818 0.015 . 330 27 27 ASP C C 173.858 0.100 . 331 27 27 ASP CA C 51.007 0.100 . 332 27 27 ASP CB C 39.077 0.100 . 333 27 27 ASP N N 122.310 0.100 . 334 28 28 HIS H H 8.822 0.010 . 335 28 28 HIS HA H 4.162 0.003 . 336 28 28 HIS HB2 H 3.308 0.015 . 337 28 28 HIS HB3 H 3.184 0.015 . 338 28 28 HIS C C 174.130 0.100 . 339 28 28 HIS CA C 57.469 0.100 . 340 28 28 HIS CB C 26.847 0.100 . 341 28 28 HIS N N 119.587 0.100 . 342 29 29 ASP H H 8.540 0.010 . 343 29 29 ASP HA H 4.292 0.007 . 344 29 29 ASP HB2 H 2.670 0.015 . 345 29 29 ASP HB3 H 2.720 0.015 . 346 29 29 ASP C C 176.399 0.100 . 347 29 29 ASP CA C 54.711 0.100 . 348 29 29 ASP CB C 37.220 0.100 . 349 29 29 ASP N N 117.385 0.100 . 350 30 30 LYS H H 7.919 0.010 . 351 30 30 LYS HA H 4.252 0.008 . 352 30 30 LYS HB2 H 2.147 0.015 . 353 30 30 LYS HB3 H 1.981 0.015 . 354 30 30 LYS HD2 H 1.862 0.010 . 355 30 30 LYS HD3 H 1.774 0.015 . 356 30 30 LYS HE2 H 3.051 0.015 . 357 30 30 LYS HE3 H 3.051 0.015 . 358 30 30 LYS HG2 H 1.657 0.003 . 359 30 30 LYS HG3 H 1.850 0.008 . 360 30 30 LYS C C 175.846 0.100 . 361 30 30 LYS CA C 56.226 0.100 . 362 30 30 LYS CB C 30.424 0.100 . 363 30 30 LYS CD C 26.591 0.100 . 364 30 30 LYS CE C 39.624 0.100 . 365 30 30 LYS CG C 23.446 0.100 . 366 30 30 LYS N N 120.197 0.100 . 367 31 31 VAL H H 8.236 0.010 . 368 31 31 VAL HA H 3.352 0.007 . 369 31 31 VAL HB H 2.158 0.010 . 370 31 31 VAL HG1 H 0.927 0.014 . 371 31 31 VAL HG2 H 0.838 0.010 . 372 31 31 VAL C C 176.125 0.100 . 373 31 31 VAL CA C 64.757 0.100 . 374 31 31 VAL CB C 28.581 0.100 . 375 31 31 VAL CG1 C 21.779 0.100 . 376 31 31 VAL CG2 C 18.849 0.100 . 377 31 31 VAL N N 121.020 0.100 . 378 32 32 LEU H H 7.717 0.010 . 379 32 32 LEU HA H 3.940 0.006 . 380 32 32 LEU HB2 H 1.769 0.015 . 381 32 32 LEU HB3 H 1.512 0.010 . 382 32 32 LEU HD1 H 0.812 0.015 . 383 32 32 LEU HD2 H 0.788 0.009 . 384 32 32 LEU HG H 1.491 0.015 . 385 32 32 LEU C C 176.979 0.100 . 386 32 32 LEU CA C 55.433 0.100 . 387 32 32 LEU CB C 38.631 0.100 . 388 32 32 LEU CD1 C 22.183 0.100 . 389 32 32 LEU CD2 C 20.340 0.100 . 390 32 32 LEU CG C 24.068 0.100 . 391 32 32 LEU N N 120.652 0.100 . 392 33 33 LEU H H 7.522 0.010 . 393 33 33 LEU HA H 4.040 0.018 . 394 33 33 LEU HB2 H 1.875 0.014 . 395 33 33 LEU HB3 H 1.971 0.007 . 396 33 33 LEU HD1 H 1.026 0.010 . 397 33 33 LEU HD2 H 0.953 0.015 . 398 33 33 LEU HG H 1.930 0.010 . 399 33 33 LEU C C 175.416 0.100 . 400 33 33 LEU CA C 55.456 0.100 . 401 33 33 LEU CB C 39.047 0.100 . 402 33 33 LEU CD1 C 22.168 0.100 . 403 33 33 LEU CD2 C 20.871 0.100 . 404 33 33 LEU CG C 24.036 0.100 . 405 33 33 LEU N N 120.697 0.100 . 406 34 34 PHE H H 8.263 0.010 . 407 34 34 PHE HA H 3.434 0.009 . 408 34 34 PHE HB2 H 2.613 0.015 . 409 34 34 PHE HB3 H 1.847 0.015 . 410 34 34 PHE HD1 H 6.700 0.004 . 411 34 34 PHE HD2 H 6.700 0.004 . 412 34 34 PHE HE1 H 6.883 0.006 . 413 34 34 PHE HE2 H 6.883 0.006 . 414 34 34 PHE HZ H 6.786 0.025 . 415 34 34 PHE C C 173.650 0.100 . 416 34 34 PHE CA C 58.060 0.100 . 417 34 34 PHE CB C 35.396 0.100 . 418 34 34 PHE CD1 C 128.814 0.100 . 419 34 34 PHE CD2 C 128.814 0.100 . 420 34 34 PHE CE1 C 127.331 0.100 . 421 34 34 PHE CE2 C 127.331 0.100 . 422 34 34 PHE CZ C 125.216 0.100 . 423 34 34 PHE N N 120.263 0.100 . 424 35 35 SER H H 8.306 0.011 . 425 35 35 SER HA H 3.565 0.003 . 426 35 35 SER HB2 H 3.942 0.010 . 427 35 35 SER HB3 H 3.942 0.011 . 428 35 35 SER C C 173.163 0.100 . 429 35 35 SER CA C 59.216 0.100 . 430 35 35 SER CB C 60.245 0.100 . 431 35 35 SER N N 112.662 0.100 . 432 36 36 ARG H H 7.835 0.010 . 433 36 36 ARG HA H 4.054 0.015 . 434 36 36 ARG HB2 H 1.973 0.004 . 435 36 36 ARG HB3 H 1.973 0.004 . 436 36 36 ARG HD2 H 3.162 0.005 . 437 36 36 ARG HD3 H 3.162 0.005 . 438 36 36 ARG HE H 7.143 0.010 . 439 36 36 ARG HG2 H 1.860 0.010 . 440 36 36 ARG HG3 H 1.570 0.009 . 441 36 36 ARG C C 176.699 0.100 . 442 36 36 ARG CA C 56.465 0.100 . 443 36 36 ARG CB C 27.471 0.100 . 444 36 36 ARG CD C 40.950 0.100 . 445 36 36 ARG CG C 24.406 0.100 . 446 36 36 ARG N N 121.162 0.100 . 447 36 36 ARG NE N 112.524 0.100 . 448 37 37 ASP H H 8.409 0.010 . 449 37 37 ASP HA H 4.406 0.004 . 450 37 37 ASP HB2 H 2.566 0.006 . 451 37 37 ASP HB3 H 2.717 0.015 . 452 37 37 ASP C C 176.800 0.100 . 453 37 37 ASP CA C 54.726 0.100 . 454 37 37 ASP CB C 37.597 0.100 . 455 37 37 ASP N N 122.222 0.100 . 456 38 38 LEU H H 8.714 0.010 . 457 38 38 LEU HA H 3.795 0.008 . 458 38 38 LEU HB2 H 0.775 0.010 . 459 38 38 LEU HB3 H 1.536 0.015 . 460 38 38 LEU HD1 H 0.626 0.015 . 461 38 38 LEU HD2 H 0.669 0.015 . 462 38 38 LEU HG H 1.333 0.010 . 463 38 38 LEU C C 175.239 0.100 . 464 38 38 LEU CA C 55.026 0.100 . 465 38 38 LEU CB C 38.413 0.100 . 466 38 38 LEU CD1 C 20.928 0.100 . 467 38 38 LEU CD2 C 24.231 0.100 . 468 38 38 LEU CG C 24.183 0.100 . 469 38 38 LEU N N 124.500 0.100 . 470 39 39 ASP H H 7.931 0.010 . 471 39 39 ASP HA H 4.190 0.006 . 472 39 39 ASP HB2 H 2.831 0.010 . 473 39 39 ASP HB3 H 2.574 0.010 . 474 39 39 ASP C C 176.016 0.100 . 475 39 39 ASP CA C 55.136 0.100 . 476 39 39 ASP CB C 38.043 0.100 . 477 39 39 ASP N N 119.422 0.100 . 478 40 40 LYS H H 7.845 0.010 . 479 40 40 LYS HA H 3.954 0.015 . 480 40 40 LYS HB2 H 1.925 0.010 . 481 40 40 LYS HB3 H 1.899 0.010 . 482 40 40 LYS HD2 H 1.711 0.010 . 483 40 40 LYS HD3 H 1.711 0.010 . 484 40 40 LYS HE2 H 2.953 0.010 . 485 40 40 LYS HE3 H 2.953 0.010 . 486 40 40 LYS HG2 H 1.654 0.010 . 487 40 40 LYS HG3 H 1.457 0.010 . 488 40 40 LYS C C 176.327 0.100 . 489 40 40 LYS CA C 57.018 0.100 . 490 40 40 LYS CB C 30.020 0.100 . 491 40 40 LYS CD C 26.867 0.100 . 492 40 40 LYS CE C 39.395 0.100 . 493 40 40 LYS CG C 22.665 0.100 . 494 40 40 LYS N N 118.255 0.100 . 495 41 41 LEU H H 7.890 0.010 . 496 41 41 LEU HA H 4.318 0.006 . 497 41 41 LEU HB2 H 2.060 0.010 . 498 41 41 LEU HB3 H 1.769 0.010 . 499 41 41 LEU HD1 H 0.726 0.010 . 500 41 41 LEU HD2 H 1.233 0.015 . 501 41 41 LEU HG H 1.839 0.010 . 502 41 41 LEU C C 175.717 0.100 . 503 41 41 LEU CA C 55.570 0.100 . 504 41 41 LEU CB C 39.544 0.100 . 505 41 41 LEU CD1 C 23.255 0.100 . 506 41 41 LEU CD2 C 22.547 0.100 . 507 41 41 LEU CG C 24.903 0.100 . 508 41 41 LEU N N 121.537 0.100 . 509 42 42 ILE H H 8.361 0.010 . 510 42 42 ILE HA H 3.576 0.002 . 511 42 42 ILE HB H 1.929 0.015 . 512 42 42 ILE HD1 H 0.831 0.003 . 513 42 42 ILE HG12 H 1.069 0.010 . 514 42 42 ILE HG13 H 1.907 0.010 . 515 42 42 ILE HG2 H 0.786 0.015 . 516 42 42 ILE C C 175.549 0.100 . 517 42 42 ILE CA C 63.399 0.100 . 518 42 42 ILE CB C 35.192 0.100 . 519 42 42 ILE CD1 C 11.497 0.100 . 520 42 42 ILE CG1 C 27.616 0.100 . 521 42 42 ILE CG2 C 15.241 0.100 . 522 42 42 ILE N N 117.746 0.100 . 523 43 43 ASN H H 8.336 0.010 . 524 43 43 ASN HA H 4.267 0.007 . 525 43 43 ASN HB2 H 2.822 0.010 . 526 43 43 ASN HB3 H 2.722 0.010 . 527 43 43 ASN HD21 H 7.413 0.010 . 528 43 43 ASN HD22 H 6.813 0.010 . 529 43 43 ASN C C 174.822 0.100 . 530 43 43 ASN CA C 53.620 0.100 . 531 43 43 ASN CB C 35.375 0.100 . 532 43 43 ASN N N 117.030 0.100 . 533 43 43 ASN ND2 N 112.151 0.100 . 534 44 44 LYS H H 7.912 0.011 . 535 44 44 LYS HA H 3.937 0.003 . 536 44 44 LYS HB2 H 2.018 0.010 . 537 44 44 LYS HB3 H 1.924 0.010 . 538 44 44 LYS HD2 H 1.580 0.010 . 539 44 44 LYS HD3 H 1.523 0.010 . 540 44 44 LYS HE2 H 2.709 0.008 . 541 44 44 LYS HE3 H 2.709 0.008 . 542 44 44 LYS HG2 H 0.757 0.015 . 543 44 44 LYS HG3 H 1.226 0.010 . 544 44 44 LYS C C 175.649 0.100 . 545 44 44 LYS CA C 56.487 0.100 . 546 44 44 LYS CB C 29.495 0.100 . 547 44 44 LYS CD C 26.944 0.100 . 548 44 44 LYS CE C 39.414 0.100 . 549 44 44 LYS CG C 21.869 0.100 . 550 44 44 LYS N N 119.779 0.100 . 551 45 45 PHE H H 7.473 0.010 . 552 45 45 PHE HA H 4.219 0.008 . 553 45 45 PHE HB2 H 2.844 0.015 . 554 45 45 PHE HB3 H 2.518 0.015 . 555 45 45 PHE HD1 H 7.511 0.008 . 556 45 45 PHE HD2 H 7.511 0.008 . 557 45 45 PHE HE1 H 7.281 0.001 . 558 45 45 PHE HE2 H 7.281 0.001 . 559 45 45 PHE HZ H 7.537 0.015 . 560 45 45 PHE C C 173.523 0.100 . 561 45 45 PHE CA C 58.213 0.100 . 562 45 45 PHE CB C 37.021 0.100 . 563 45 45 PHE CD1 C 129.226 0.100 . 564 45 45 PHE CD2 C 129.226 0.100 . 565 45 45 PHE CE1 C 127.353 0.100 . 566 45 45 PHE CE2 C 127.353 0.100 . 567 45 45 PHE CZ C 126.806 0.100 . 568 45 45 PHE N N 115.208 0.100 . 569 46 46 MET H H 8.092 0.010 . 570 46 46 MET HA H 4.332 0.002 . 571 46 46 MET HB2 H 1.889 0.010 . 572 46 46 MET HB3 H 1.889 0.010 . 573 46 46 MET HE H 1.571 0.008 . 574 46 46 MET HG2 H 2.445 0.010 . 575 46 46 MET HG3 H 2.167 0.009 . 576 46 46 MET C C 173.398 0.100 . 577 46 46 MET CA C 53.247 0.100 . 578 46 46 MET CB C 30.220 0.100 . 579 46 46 MET CE C 13.920 0.100 . 580 46 46 MET CG C 29.793 0.100 . 581 46 46 MET N N 116.651 0.100 . 582 47 47 ASN H H 7.780 0.010 . 583 47 47 ASN HA H 4.708 0.010 . 584 47 47 ASN HB2 H 2.693 0.002 . 585 47 47 ASN HB3 H 2.866 0.015 . 586 47 47 ASN HD21 H 7.515 0.010 . 587 47 47 ASN HD22 H 6.785 0.010 . 588 47 47 ASN C C 172.370 0.100 . 589 47 47 ASN CA C 50.699 0.100 . 590 47 47 ASN CB C 35.877 0.100 . 591 47 47 ASN N N 117.874 0.100 . 592 47 47 ASN ND2 N 112.529 0.100 . 593 48 48 VAL H H 7.813 0.010 . 594 48 48 VAL HA H 4.025 0.002 . 595 48 48 VAL HB H 2.057 0.010 . 596 48 48 VAL HG1 H 0.882 0.010 . 597 48 48 VAL HG2 H 0.885 0.010 . 598 48 48 VAL C C 173.532 0.100 . 599 48 48 VAL CA C 59.912 0.100 . 600 48 48 VAL CB C 29.855 0.100 . 601 48 48 VAL CG1 C 18.652 0.100 . 602 48 48 VAL CG2 C 18.151 0.100 . 603 48 48 VAL N N 119.708 0.100 . 604 49 49 LYS H H 8.292 0.010 . 605 49 49 LYS HA H 4.276 0.002 . 606 49 49 LYS HB2 H 1.722 0.010 . 607 49 49 LYS HB3 H 1.797 0.010 . 608 49 49 LYS HD2 H 1.631 0.010 . 609 49 49 LYS HD3 H 1.631 0.010 . 610 49 49 LYS HE2 H 2.954 0.010 . 611 49 49 LYS HE3 H 2.954 0.010 . 612 49 49 LYS HG2 H 1.411 0.015 . 613 49 49 LYS HG3 H 1.375 0.010 . 614 49 49 LYS C C 173.558 0.100 . 615 49 49 LYS CA C 53.631 0.100 . 616 49 49 LYS CB C 30.358 0.100 . 617 49 49 LYS CD C 26.381 0.100 . 618 49 49 LYS CE C 39.442 0.100 . 619 49 49 LYS CG C 22.017 0.100 . 620 49 49 LYS N N 124.657 0.100 . 621 50 50 ASP H H 8.189 0.010 . 622 50 50 ASP HA H 4.524 0.015 . 623 50 50 ASP HB2 H 2.562 0.004 . 624 50 50 ASP HB3 H 2.641 0.001 . 625 50 50 ASP C C 173.459 0.100 . 626 50 50 ASP CA C 51.871 0.100 . 627 50 50 ASP CB C 38.662 0.100 . 628 50 50 ASP N N 121.415 0.100 . 629 51 51 LYS H H 8.183 0.010 . 630 51 51 LYS HA H 4.233 0.005 . 631 51 51 LYS HB2 H 1.698 0.010 . 632 51 51 LYS HB3 H 1.756 0.015 . 633 51 51 LYS HD2 H 1.636 0.010 . 634 51 51 LYS HD3 H 1.636 0.010 . 635 51 51 LYS HE2 H 2.952 0.010 . 636 51 51 LYS HE3 H 2.952 0.010 . 637 51 51 LYS HG2 H 1.329 0.010 . 638 51 51 LYS HG3 H 1.367 0.010 . 639 51 51 LYS C C 173.829 0.100 . 640 51 51 LYS CA C 53.701 0.100 . 641 51 51 LYS CB C 30.361 0.100 . 642 51 51 LYS CD C 26.424 0.100 . 643 51 51 LYS CE C 39.438 0.100 . 644 51 51 LYS CG C 22.043 0.100 . 645 51 51 LYS N N 121.377 0.100 . 646 52 52 VAL H H 8.016 0.010 . 647 52 52 VAL HA H 3.960 0.004 . 648 52 52 VAL HB H 1.967 0.010 . 649 52 52 VAL HG1 H 0.849 0.015 . 650 52 52 VAL HG2 H 0.794 0.015 . 651 52 52 VAL C C 173.358 0.100 . 652 52 52 VAL CA C 59.907 0.100 . 653 52 52 VAL CB C 29.929 0.100 . 654 52 52 VAL CG1 C 18.107 0.100 . 655 52 52 VAL CG2 C 18.362 0.100 . 656 52 52 VAL N N 120.641 0.100 . 657 53 53 HIS H H 8.411 0.010 . 658 53 53 HIS HA H 4.618 0.015 . 659 53 53 HIS HB2 H 3.143 0.010 . 660 53 53 HIS HB3 H 3.056 0.010 . 661 53 53 HIS C C 172.089 0.100 . 662 53 53 HIS CA C 53.096 0.100 . 663 53 53 HIS CB C 27.271 0.100 . 664 53 53 HIS N N 123.109 0.100 . 665 54 54 LYS H H 8.280 0.010 . 666 54 54 LYS HA H 4.223 0.015 . 667 54 54 LYS HB2 H 1.752 0.010 . 668 54 54 LYS HB3 H 1.632 0.010 . 669 54 54 LYS HD2 H 1.685 0.010 . 670 54 54 LYS HD3 H 1.685 0.010 . 671 54 54 LYS HE2 H 2.941 0.010 . 672 54 54 LYS HE3 H 2.941 0.010 . 673 54 54 LYS HG2 H 1.365 0.010 . 674 54 54 LYS HG3 H 1.316 0.010 . 675 54 54 LYS C C 173.477 0.100 . 676 54 54 LYS CA C 53.736 0.100 . 677 54 54 LYS CB C 30.462 0.100 . 678 54 54 LYS CD C 26.416 0.100 . 679 54 54 LYS CE C 39.441 0.100 . 680 54 54 LYS CG C 22.045 0.100 . 681 54 54 LYS N N 123.277 0.100 . stop_ save_