data_6976 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the UPF0346 protein yozE from Bacillus subtilis. Northeast Structural Genomics target SR391. ; _BMRB_accession_number 6976 _BMRB_flat_file_name bmr6976.str _Entry_type original _Submission_date 2006-02-09 _Accession_date 2006-02-09 _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 Rossi P. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 455 "13C chemical shifts" 355 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-06 original author . stop_ _Original_release_date 2006-04-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of the UPF0346 protein yozE from Bacillus subtilis. Northeast Structural Genomics target SR391. ; _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rossi P. . . 2 Acton T. B. . 3 Cunningham K. L. . 4 Ma L. C. . 5 Shetty K. . . 6 Swapna G. V.T. . 7 Xiao R. . . 8 Montelione G. T. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword AutoStructure NESG 'NMR Structure' 'Northeast Structural Genomics' 'Northeast Structural Genomics Consortium' 'Protein Structure Initiative' PSI SR391 stop_ save_ ################################## # Molecular system description # ################################## save_system_SR391 _Saveframe_category molecular_system _Mol_system_name 'Hypothetical UPF0346 protein yozE' _Abbreviation_common SR391 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Hypothetical UPF0346 protein yozE' $SR391 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SR391 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Hypothetical UPF0346 protein yozE' _Abbreviation_common SR391 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; MKSFYHYLLKYRHPKPKDSI SEFANQAYEDHSFPKTSTDY HEISSYLELNADYLHTMATF DEAWDQYESEVHGRLEHHHH HH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 SER 4 PHE 5 TYR 6 HIS 7 TYR 8 LEU 9 LEU 10 LYS 11 TYR 12 ARG 13 HIS 14 PRO 15 LYS 16 PRO 17 LYS 18 ASP 19 SER 20 ILE 21 SER 22 GLU 23 PHE 24 ALA 25 ASN 26 GLN 27 ALA 28 TYR 29 GLU 30 ASP 31 HIS 32 SER 33 PHE 34 PRO 35 LYS 36 THR 37 SER 38 THR 39 ASP 40 TYR 41 HIS 42 GLU 43 ILE 44 SER 45 SER 46 TYR 47 LEU 48 GLU 49 LEU 50 ASN 51 ALA 52 ASP 53 TYR 54 LEU 55 HIS 56 THR 57 MET 58 ALA 59 THR 60 PHE 61 ASP 62 GLU 63 ALA 64 TRP 65 ASP 66 GLN 67 TYR 68 GLU 69 SER 70 GLU 71 VAL 72 HIS 73 GLY 74 ARG 75 LEU 76 GLU 77 HIS 78 HIS 79 HIS 80 HIS 81 HIS 82 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-21 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 2FJ6 "Solution Nmr Structure Of The Upf0346 Protein Yoze From Bacillus Subtilis. Northeast Structural Genomics Target Sr391" 100.00 82 100.00 100.00 1.28e-51 DBJ BAI85645 "hypothetical protein BSNT_08540 [Bacillus subtilis subsp. natto BEST195]" 90.24 74 100.00 100.00 3.28e-46 DBJ BAM52635 "hypothetical protein BEST7613_3704 [Bacillus subtilis BEST7613]" 90.24 74 100.00 100.00 3.28e-46 DBJ BAM58210 "hypothetical protein BEST7003_2009 [Bacillus subtilis BEST7003]" 90.24 74 100.00 100.00 3.28e-46 DBJ GAK79322 "hypothetical protein BSMD_012300 [Bacillus subtilis Miyagi-4]" 90.24 74 100.00 100.00 3.28e-46 EMBL CAB13859 "conserved hypothetical protein [Bacillus subtilis subsp. subtilis str. 168]" 90.24 74 100.00 100.00 3.28e-46 EMBL CCU58650 "hypothetical protein BSUBE1_2019 [Bacillus subtilis E1]" 90.24 74 100.00 100.00 3.28e-46 EMBL CEI57174 "hypothetical protein BS49_21830 [Bacillus subtilis]" 90.24 74 100.00 100.00 3.28e-46 EMBL CEJ77599 "hypothetical protein BS34A_21830 [Bacillus sp.]" 90.24 74 100.00 100.00 3.28e-46 GB ADV92877 "hypothetical protein BSn5_01215 [Bacillus subtilis BSn5]" 90.24 74 100.00 100.00 3.28e-46 GB AEP86996 "conserved domain protein [Bacillus subtilis subsp. spizizenii TU-B-10]" 90.24 74 97.30 98.65 4.23e-45 GB AEP91168 "conserved domain protein [Bacillus subtilis subsp. subtilis str. RO-NN-1]" 90.24 74 100.00 100.00 3.28e-46 GB AFI28688 "hypothetical protein MY9_2155 [Bacillus sp. JS]" 90.24 74 98.65 100.00 7.75e-46 GB AFQ57911 "YozE [Bacillus subtilis QB928]" 90.24 104 100.00 100.00 3.19e-46 REF NP_389849 "hypothetical protein BSU19680 [Bacillus subtilis subsp. subtilis str. 168]" 90.24 74 100.00 100.00 3.28e-46 REF WP_003231160 "MULTISPECIES: hypothetical protein [Bacillales]" 90.24 74 100.00 100.00 3.28e-46 REF WP_003241575 "MULTISPECIES: hypothetical protein [Bacillus]" 90.24 74 98.65 100.00 7.75e-46 REF WP_010331315 "MULTISPECIES: hypothetical protein [Bacillus]" 90.24 74 97.30 100.00 2.25e-45 REF WP_014114115 "hypothetical protein [Bacillus subtilis]" 90.24 74 97.30 98.65 4.23e-45 SP O31864 "RecName: Full=UPF0346 protein YozE [Bacillus subtilis subsp. subtilis str. 168]" 90.24 74 100.00 100.00 3.28e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SR391 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis 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 $SR391 'recombinant technology' 'E. coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SR391 1.5 mM '[U-13C; U-15N]' CaCl2 5 mM . NaCl 100 mM . NH4OAc 20 mM . DTT 10 mM . NaN3 0.02 % . D2O 5 % . H2O 95 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SR391 1.35 mM '[U-5% 13C; U-15N]' CaCl2 5 mM . NaCl 100 mM . NH4OAc 20 mM . DTT 10 mM . NaN3 0.02 % . D2O 5 % . H2O 95 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1c loop_ _Task collection stop_ _Details 'Varian Inc.' save_ save_xplor-nih _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.0.6 loop_ _Task refinement stop_ _Details 'Clore et. al.' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.5 loop_ _Task processing stop_ _Details 'Delaglio et. al.' save_ save_Sparky _Saveframe_category software _Name SPARKY _Version 2.11 loop_ _Task 'data analysis' stop_ _Details 'Goddard, Kneller' save_ save_AUTOSTRUCTURE _Saveframe_category software _Name AutoStruct _Version 2.1.1 loop_ _Task 'structure solution' stop_ _Details 'Huang, Montelione' save_ save_AUTOASSIGN _Saveframe_category software _Name AutoAssign _Version 1.17 loop_ _Task 'data analysis' stop_ _Details 'Zimmerman, Moseley, Montelione' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_HNCA-J_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA-J _Sample_label . save_ save_HiRes-CH_HSQC_for_stereospec._VL_Methyl_assign._4 _Saveframe_category NMR_applied_experiment _Experiment_name 'HiRes-CH HSQC for stereospec. VL Methyl assign.' _Sample_label . save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HNcoCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNcoCACB _Sample_label . save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_CccoNH_tocsy_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'CccoNH tocsy' _Sample_label . save_ save_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_HAcacoNH_single_transfer_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'HAcacoNH single transfer' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 5.5 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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_citation_label _Correction_value_citation_label . C 13 . ppm . . . . . . $entry_citation $entry_citation . H 1 . ppm . . . . . . $entry_citation $entry_citation . N 15 . ppm . . . . . . $entry_citation $entry_citation 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Hypothetical UPF0346 protein yozE' _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 MET HA H 4.113 . 1 2 . 1 MET HB2 H 2.171 . 2 3 . 1 MET HB3 H 2.085 . 2 4 . 1 MET HG2 H 2.638 . 2 5 . 1 MET HG3 H 2.471 . 2 6 . 1 MET HE H 2.038 . 1 7 . 1 MET C C 172.021 . 1 8 . 1 MET CA C 54.872 . 1 9 . 1 MET CB C 33.162 . 1 10 . 1 MET CG C 30.702 . 1 11 . 1 MET CE C 16.684 . 1 12 . 2 LYS H H 8.583 . 1 13 . 2 LYS HA H 4.533 . 1 14 . 2 LYS HB2 H 1.938 . 2 15 . 2 LYS HB3 H 1.939 . 2 16 . 2 LYS HG2 H 1.819 . 2 17 . 2 LYS HG3 H 1.674 . 2 18 . 2 LYS HD2 H 1.729 . 2 19 . 2 LYS HD3 H 1.687 . 2 20 . 2 LYS HE2 H 3.010 . 2 21 . 2 LYS HE3 H 2.992 . 2 22 . 2 LYS C C 176.035 . 1 23 . 2 LYS CA C 56.642 . 1 24 . 2 LYS CB C 33.500 . 1 25 . 2 LYS CG C 24.682 . 1 26 . 2 LYS CD C 29.427 . 1 27 . 2 LYS CE C 41.641 . 1 28 . 2 LYS N N 125.036 . 1 29 . 3 SER H H 9.375 . 1 30 . 3 SER HA H 4.363 . 1 31 . 3 SER HB2 H 4.123 . 1 32 . 3 SER HB3 H 4.123 . 1 33 . 3 SER C C 173.351 . 1 34 . 3 SER CA C 57.532 . 1 35 . 3 SER CB C 65.216 . 1 36 . 3 SER N N 121.930 . 1 37 . 4 PHE H H 7.478 . 1 38 . 4 PHE HA H 3.404 . 1 39 . 4 PHE HB2 H 3.189 . 2 40 . 4 PHE HB3 H 2.701 . 2 41 . 4 PHE HD1 H 6.951 . 2 42 . 4 PHE HD2 H 6.957 . 2 43 . 4 PHE HE1 H 7.466 . 1 44 . 4 PHE HE2 H 7.466 . 1 45 . 4 PHE HZ H 7.642 . 1 46 . 4 PHE C C 175.986 . 1 47 . 4 PHE CA C 61.234 . 1 48 . 4 PHE CB C 39.075 . 1 49 . 4 PHE CD1 C 132.822 . 2 50 . 4 PHE CD2 C 132.834 . 2 51 . 4 PHE CE1 C 130.493 . 1 52 . 4 PHE CE2 C 130.493 . 1 53 . 4 PHE CZ C 129.211 . 1 54 . 4 PHE N N 121.884 . 1 55 . 5 TYR H H 9.626 . 1 56 . 5 TYR HA H 3.539 . 1 57 . 5 TYR HB2 H 3.143 . 2 58 . 5 TYR HB3 H 3.008 . 2 59 . 5 TYR HD1 H 6.183 . 1 60 . 5 TYR HD2 H 6.183 . 1 61 . 5 TYR HE1 H 6.342 . 1 62 . 5 TYR HE2 H 6.342 . 1 63 . 5 TYR C C 176.178 . 1 64 . 5 TYR CA C 61.562 . 1 65 . 5 TYR CB C 39.014 . 1 66 . 5 TYR CD1 C 132.792 . 1 67 . 5 TYR CD2 C 132.792 . 1 68 . 5 TYR CE1 C 118.113 . 1 69 . 5 TYR CE2 C 118.113 . 1 70 . 5 TYR N N 119.264 . 1 71 . 6 HIS H H 7.899 . 1 72 . 6 HIS HA H 4.024 . 1 73 . 6 HIS HB2 H 3.229 . 1 74 . 6 HIS HB3 H 3.229 . 1 75 . 6 HIS C C 178.313 . 1 76 . 6 HIS CA C 59.937 . 1 77 . 6 HIS CB C 29.857 . 1 78 . 6 HIS N N 116.348 . 1 79 . 7 TYR H H 8.243 . 1 80 . 7 TYR HA H 4.140 . 1 81 . 7 TYR HB2 H 3.400 . 2 82 . 7 TYR HB3 H 3.038 . 2 83 . 7 TYR HD1 H 6.972 . 1 84 . 7 TYR HD2 H 6.972 . 1 85 . 7 TYR HE1 H 6.862 . 1 86 . 7 TYR HE2 H 6.862 . 1 87 . 7 TYR C C 175.890 . 1 88 . 7 TYR CA C 61.045 . 1 89 . 7 TYR CB C 38.999 . 1 90 . 7 TYR CD1 C 133.654 . 1 91 . 7 TYR CD2 C 133.654 . 1 92 . 7 TYR CE1 C 118.205 . 1 93 . 7 TYR CE2 C 118.205 . 1 94 . 7 TYR N N 121.734 . 1 95 . 8 LEU H H 8.033 . 1 96 . 8 LEU HA H 3.583 . 1 97 . 8 LEU HB2 H 1.256 . 2 98 . 8 LEU HB3 H 1.155 . 2 99 . 8 LEU HG H 1.222 . 1 100 . 8 LEU HD1 H 0.497 . 1 101 . 8 LEU HD2 H 0.340 . 1 102 . 8 LEU C C 177.361 . 1 103 . 8 LEU CA C 56.407 . 1 104 . 8 LEU CB C 41.997 . 1 105 . 8 LEU CG C 25.860 . 1 106 . 8 LEU CD1 C 24.244 . 1 107 . 8 LEU CD2 C 23.863 . 1 108 . 8 LEU N N 118.671 . 1 109 . 9 LEU H H 7.190 . 1 110 . 9 LEU HA H 3.462 . 1 111 . 9 LEU HB2 H 1.578 . 2 112 . 9 LEU HB3 H 1.307 . 2 113 . 9 LEU HG H 1.373 . 1 114 . 9 LEU HD1 H 0.633 . 1 115 . 9 LEU HD2 H 0.548 . 1 116 . 9 LEU C C 179.080 . 1 117 . 9 LEU CA C 57.396 . 1 118 . 9 LEU CB C 41.219 . 1 119 . 9 LEU CG C 26.062 . 1 120 . 9 LEU CD1 C 24.550 . 1 121 . 9 LEU CD2 C 23.186 . 1 122 . 9 LEU N N 115.830 . 1 123 . 10 LYS H H 7.091 . 1 124 . 10 LYS HA H 3.875 . 1 125 . 10 LYS HB2 H 1.519 . 2 126 . 10 LYS HB3 H 1.236 . 2 127 . 10 LYS HG2 H 0.778 . 2 128 . 10 LYS HG3 H 0.263 . 2 129 . 10 LYS HD2 H 1.189 . 2 130 . 10 LYS HD3 H 1.191 . 2 131 . 10 LYS HE2 H 2.536 . 2 132 . 10 LYS HE3 H 2.484 . 2 133 . 10 LYS C C 176.828 . 1 134 . 10 LYS CA C 58.148 . 1 135 . 10 LYS CB C 31.316 . 1 136 . 10 LYS CG C 23.033 . 1 137 . 10 LYS CD C 29.336 . 1 138 . 10 LYS CE C 41.683 . 1 139 . 10 LYS N N 117.055 . 1 140 . 11 TYR H H 7.813 . 1 141 . 11 TYR HA H 4.335 . 1 142 . 11 TYR HB2 H 3.191 . 2 143 . 11 TYR HB3 H 2.526 . 2 144 . 11 TYR HD1 H 7.035 . 1 145 . 11 TYR HD2 H 7.035 . 1 146 . 11 TYR HE1 H 6.520 . 1 147 . 11 TYR HE2 H 6.520 . 1 148 . 11 TYR C C 174.816 . 1 149 . 11 TYR CA C 58.128 . 1 150 . 11 TYR CB C 38.505 . 1 151 . 11 TYR CD1 C 133.364 . 1 152 . 11 TYR CD2 C 133.364 . 1 153 . 11 TYR CE1 C 118.019 . 1 154 . 11 TYR CE2 C 118.019 . 1 155 . 11 TYR N N 117.267 . 1 156 . 12 ARG H H 6.973 . 1 157 . 12 ARG HA H 4.042 . 1 158 . 12 ARG HB2 H 1.581 . 2 159 . 12 ARG HB3 H 1.374 . 2 160 . 12 ARG HG2 H 1.443 . 2 161 . 12 ARG HG3 H 1.239 . 2 162 . 12 ARG HD2 H 2.515 . 2 163 . 12 ARG HD3 H 2.409 . 2 164 . 12 ARG HE H 6.644 . 1 165 . 12 ARG C C 176.178 . 1 166 . 12 ARG CA C 57.369 . 1 167 . 12 ARG CB C 30.489 . 1 168 . 12 ARG CG C 27.284 . 1 169 . 12 ARG CD C 43.382 . 1 170 . 12 ARG N N 119.758 . 1 171 . 12 ARG NE N 83.845 . 1 172 . 13 HIS H H 8.192 . 1 173 . 13 HIS HA H 4.679 . 1 174 . 13 HIS HB2 H 2.974 . 2 175 . 13 HIS HB3 H 3.012 . 2 176 . 13 HIS CA C 55.068 . 1 177 . 13 HIS CB C 32.763 . 1 178 . 13 HIS N N 123.165 . 1 179 . 14 PRO HA H 4.375 . 1 180 . 14 PRO HB2 H 2.283 . 2 181 . 14 PRO HB3 H 1.878 . 2 182 . 14 PRO HG2 H 1.866 . 2 183 . 14 PRO HG3 H 1.869 . 2 184 . 14 PRO HD2 H 3.500 . 2 185 . 14 PRO HD3 H 2.999 . 2 186 . 14 PRO C C 176.820 . 1 187 . 14 PRO CA C 63.980 . 1 188 . 14 PRO CB C 32.178 . 1 189 . 14 PRO CG C 27.289 . 1 190 . 14 PRO CD C 50.673 . 1 191 . 15 LYS H H 9.752 . 1 192 . 15 LYS CA C 54.151 . 1 193 . 15 LYS N N 120.874 . 1 194 . 16 PRO HA H 4.216 . 1 195 . 16 PRO HB2 H 2.131 . 2 196 . 16 PRO HB3 H 1.990 . 2 197 . 16 PRO HG2 H 2.166 . 2 198 . 16 PRO HG3 H 1.999 . 2 199 . 16 PRO HD2 H 3.722 . 2 200 . 16 PRO HD3 H 3.626 . 2 201 . 16 PRO C C 178.209 . 1 202 . 16 PRO CA C 63.342 . 1 203 . 16 PRO CB C 33.014 . 1 204 . 16 PRO CG C 27.630 . 1 205 . 16 PRO CD C 50.171 . 1 206 . 17 LYS H H 8.912 . 1 207 . 17 LYS HA H 4.460 . 1 208 . 17 LYS HB2 H 1.937 . 2 209 . 17 LYS HB3 H 1.737 . 2 210 . 17 LYS HG2 H 1.406 . 2 211 . 17 LYS HG3 H 1.416 . 2 212 . 17 LYS HD2 H 1.623 . 2 213 . 17 LYS HD3 H 1.629 . 2 214 . 17 LYS HE2 H 2.967 . 2 215 . 17 LYS HE3 H 2.962 . 2 216 . 17 LYS C C 175.265 . 1 217 . 17 LYS CA C 55.568 . 1 218 . 17 LYS CB C 33.471 . 1 219 . 17 LYS CG C 24.202 . 1 220 . 17 LYS CD C 28.789 . 1 221 . 17 LYS CE C 42.105 . 1 222 . 17 LYS N N 120.448 . 1 223 . 18 ASP H H 7.587 . 1 224 . 18 ASP HA H 4.827 . 1 225 . 18 ASP HB2 H 3.053 . 2 226 . 18 ASP HB3 H 2.853 . 2 227 . 18 ASP C C 176.209 . 1 228 . 18 ASP CA C 52.614 . 1 229 . 18 ASP CB C 43.212 . 1 230 . 18 ASP N N 116.508 . 1 231 . 19 SER H H 8.756 . 1 232 . 19 SER HA H 4.353 . 1 233 . 19 SER HB2 H 4.074 . 2 234 . 19 SER HB3 H 4.011 . 2 235 . 19 SER C C 177.348 . 1 236 . 19 SER CA C 61.790 . 1 237 . 19 SER CB C 62.793 . 1 238 . 19 SER N N 115.890 . 1 239 . 20 ILE H H 8.530 . 1 240 . 20 ILE HA H 3.889 . 1 241 . 20 ILE HB H 1.759 . 1 242 . 20 ILE HG12 H 1.429 . 2 243 . 20 ILE HG13 H 0.793 . 2 244 . 20 ILE HG2 H 0.509 . 1 245 . 20 ILE HD1 H 0.608 . 1 246 . 20 ILE C C 176.794 . 1 247 . 20 ILE CA C 65.387 . 1 248 . 20 ILE CB C 36.890 . 1 249 . 20 ILE CG1 C 29.897 . 1 250 . 20 ILE CG2 C 16.778 . 1 251 . 20 ILE CD1 C 13.330 . 1 252 . 20 ILE N N 124.351 . 1 253 . 21 SER H H 8.111 . 1 254 . 21 SER HA H 4.425 . 1 255 . 21 SER HB2 H 4.038 . 2 256 . 21 SER HB3 H 4.034 . 2 257 . 21 SER C C 176.485 . 1 258 . 21 SER CA C 61.923 . 1 259 . 21 SER CB C 63.387 . 1 260 . 21 SER N N 117.901 . 1 261 . 22 GLU H H 7.741 . 1 262 . 22 GLU HA H 4.032 . 1 263 . 22 GLU HB2 H 2.260 . 2 264 . 22 GLU HB3 H 2.245 . 2 265 . 22 GLU HG2 H 2.488 . 2 266 . 22 GLU HG3 H 2.260 . 2 267 . 22 GLU C C 179.135 . 1 268 . 22 GLU CA C 60.233 . 1 269 . 22 GLU CB C 29.722 . 1 270 . 22 GLU CG C 36.358 . 1 271 . 22 GLU N N 120.624 . 1 272 . 23 PHE H H 8.368 . 1 273 . 23 PHE HA H 4.745 . 1 274 . 23 PHE HB2 H 3.536 . 2 275 . 23 PHE HB3 H 3.347 . 2 276 . 23 PHE HD1 H 7.420 . 1 277 . 23 PHE HD2 H 7.420 . 1 278 . 23 PHE HE1 H 7.621 . 1 279 . 23 PHE HE2 H 7.621 . 1 280 . 23 PHE HZ H 7.483 . 1 281 . 23 PHE C C 176.249 . 1 282 . 23 PHE CA C 59.640 . 1 283 . 23 PHE CB C 39.453 . 1 284 . 23 PHE CD1 C 132.112 . 1 285 . 23 PHE CD2 C 132.112 . 1 286 . 23 PHE CE1 C 130.444 . 1 287 . 23 PHE CE2 C 130.444 . 1 288 . 23 PHE CZ C 128.353 . 1 289 . 23 PHE N N 121.512 . 1 290 . 24 ALA H H 8.716 . 1 291 . 24 ALA HA H 3.552 . 1 292 . 24 ALA HB H 1.299 . 1 293 . 24 ALA C C 179.008 . 1 294 . 24 ALA CA C 55.285 . 1 295 . 24 ALA CB C 19.350 . 1 296 . 24 ALA N N 122.129 . 1 297 . 25 ASN H H 8.117 . 1 298 . 25 ASN HA H 4.230 . 1 299 . 25 ASN HB2 H 3.056 . 2 300 . 25 ASN HB3 H 2.838 . 2 301 . 25 ASN HD21 H 7.656 . 1 302 . 25 ASN HD22 H 7.476 . 1 303 . 25 ASN C C 177.678 . 1 304 . 25 ASN CA C 55.772 . 1 305 . 25 ASN CB C 37.466 . 1 306 . 25 ASN N N 115.705 . 1 307 . 25 ASN ND2 N 109.162 . 1 308 . 26 GLN H H 8.007 . 1 309 . 26 GLN HA H 3.906 . 1 310 . 26 GLN HB2 H 2.179 . 2 311 . 26 GLN HB3 H 2.165 . 2 312 . 26 GLN HG2 H 2.373 . 2 313 . 26 GLN HG3 H 2.261 . 2 314 . 26 GLN HE21 H 6.743 . 1 315 . 26 GLN HE22 H 5.602 . 1 316 . 26 GLN C C 178.941 . 1 317 . 26 GLN CA C 59.365 . 1 318 . 26 GLN CB C 28.250 . 1 319 . 26 GLN CG C 33.260 . 1 320 . 26 GLN N N 121.240 . 1 321 . 26 GLN NE2 N 107.728 . 1 322 . 27 ALA H H 8.700 . 1 323 . 27 ALA HA H 4.088 . 1 324 . 27 ALA HB H 0.428 . 1 325 . 27 ALA C C 179.373 . 1 326 . 27 ALA CA C 55.111 . 1 327 . 27 ALA CB C 17.261 . 1 328 . 27 ALA N N 122.503 . 1 329 . 28 TYR H H 7.876 . 1 330 . 28 TYR HA H 4.243 . 1 331 . 28 TYR HB2 H 2.969 . 2 332 . 28 TYR HB3 H 2.986 . 2 333 . 28 TYR HD1 H 7.016 . 1 334 . 28 TYR HD2 H 7.016 . 1 335 . 28 TYR HE1 H 6.569 . 2 336 . 28 TYR HE2 H 6.564 . 2 337 . 28 TYR C C 177.954 . 1 338 . 28 TYR CA C 60.804 . 1 339 . 28 TYR CB C 38.515 . 1 340 . 28 TYR CD1 C 132.912 . 1 341 . 28 TYR CD2 C 132.912 . 1 342 . 28 TYR CE1 C 117.894 . 2 343 . 28 TYR CE2 C 117.875 . 2 344 . 28 TYR N N 115.001 . 1 345 . 29 GLU H H 7.450 . 1 346 . 29 GLU HA H 4.088 . 1 347 . 29 GLU HB2 H 2.219 . 2 348 . 29 GLU HB3 H 1.893 . 2 349 . 29 GLU HG2 H 2.537 . 2 350 . 29 GLU HG3 H 2.401 . 2 351 . 29 GLU C C 175.313 . 1 352 . 29 GLU CA C 56.409 . 1 353 . 29 GLU CB C 29.943 . 1 354 . 29 GLU CG C 36.199 . 1 355 . 29 GLU N N 116.696 . 1 356 . 30 ASP H H 7.378 . 1 357 . 30 ASP HA H 4.715 . 1 358 . 30 ASP HB2 H 3.595 . 2 359 . 30 ASP HB3 H 2.949 . 2 360 . 30 ASP C C 177.743 . 1 361 . 30 ASP CA C 52.809 . 1 362 . 30 ASP CB C 40.951 . 1 363 . 30 ASP N N 119.143 . 1 364 . 31 HIS H H 9.048 . 1 365 . 31 HIS HA H 4.454 . 1 366 . 31 HIS HB2 H 3.377 . 2 367 . 31 HIS HB3 H 3.319 . 2 368 . 31 HIS C C 175.932 . 1 369 . 31 HIS CA C 57.532 . 1 370 . 31 HIS CB C 28.335 . 1 371 . 31 HIS N N 125.228 . 1 372 . 32 SER H H 8.494 . 1 373 . 32 SER HA H 4.532 . 1 374 . 32 SER HB2 H 4.278 . 2 375 . 32 SER HB3 H 3.936 . 2 376 . 32 SER C C 172.204 . 1 377 . 32 SER CA C 57.627 . 1 378 . 32 SER CB C 63.999 . 1 379 . 32 SER N N 114.018 . 1 380 . 33 PHE H H 7.069 . 1 381 . 33 PHE HA H 3.474 . 1 382 . 33 PHE HB2 H 3.275 . 2 383 . 33 PHE HB3 H 2.590 . 2 384 . 33 PHE CA C 57.599 . 1 385 . 33 PHE CB C 39.924 . 1 386 . 33 PHE N N 124.230 . 1 387 . 33 PHE HD1 H 7.118 . 1 388 . 33 PHE HD2 H 7.118 . 1 389 . 33 PHE HE1 H 7.250 . 1 390 . 33 PHE HE2 H 7.250 . 1 391 . 33 PHE HZ H 7.252 . 1 392 . 33 PHE CD1 C 133.163 . 1 393 . 33 PHE CD2 C 133.163 . 1 394 . 33 PHE CE1 C 130.446 . 1 395 . 33 PHE CE2 C 130.446 . 1 396 . 33 PHE CZ C 128.418 . 1 397 . 34 PRO HA H 4.364 . 1 398 . 34 PRO HB2 H 1.904 . 2 399 . 34 PRO HB3 H 1.833 . 2 400 . 34 PRO HG2 H 1.296 . 2 401 . 34 PRO HG3 H 1.174 . 2 402 . 34 PRO HD2 H 1.696 . 2 403 . 34 PRO HD3 H 1.140 . 2 404 . 34 PRO C C 176.297 . 1 405 . 34 PRO CA C 62.393 . 1 406 . 34 PRO CB C 29.217 . 1 407 . 34 PRO CG C 27.449 . 1 408 . 34 PRO CD C 49.756 . 1 409 . 35 LYS H H 8.175 . 1 410 . 35 LYS HA H 3.516 . 1 411 . 35 LYS HB2 H 1.553 . 2 412 . 35 LYS HB3 H 1.409 . 2 413 . 35 LYS HG2 H 1.305 . 2 414 . 35 LYS HG3 H -0.210 . 2 415 . 35 LYS HD2 H 1.307 . 2 416 . 35 LYS HD3 H 1.217 . 2 417 . 35 LYS HE2 H 2.793 . 1 418 . 35 LYS HE3 H 2.793 . 1 419 . 35 LYS C C 176.989 . 1 420 . 35 LYS CA C 59.236 . 1 421 . 35 LYS CB C 33.872 . 1 422 . 35 LYS CG C 25.119 . 1 423 . 35 LYS CD C 29.238 . 1 424 . 35 LYS CE C 42.146 . 1 425 . 35 LYS N N 127.734 . 1 426 . 36 THR H H 8.198 . 1 427 . 36 THR HA H 4.732 . 1 428 . 36 THR HB H 4.573 . 1 429 . 36 THR HG2 H 1.202 . 1 430 . 36 THR C C 175.404 . 1 431 . 36 THR CA C 61.009 . 1 432 . 36 THR CB C 69.717 . 1 433 . 36 THR CG2 C 21.582 . 1 434 . 36 THR N N 106.107 . 1 435 . 37 SER H H 6.758 . 1 436 . 37 SER HA H 4.539 . 1 437 . 37 SER HB2 H 3.997 . 2 438 . 37 SER HB3 H 3.674 . 2 439 . 37 SER C C 176.813 . 1 440 . 37 SER CA C 59.599 . 1 441 . 37 SER CB C 63.589 . 1 442 . 37 SER N N 114.417 . 1 443 . 38 THR H H 9.346 . 1 444 . 38 THR HA H 4.952 . 1 445 . 38 THR HB H 5.035 . 1 446 . 38 THR HG2 H 1.341 . 1 447 . 38 THR C C 172.835 . 1 448 . 38 THR CA C 60.722 . 1 449 . 38 THR CB C 69.748 . 1 450 . 38 THR CG2 C 21.543 . 1 451 . 38 THR N N 119.653 . 1 452 . 39 ASP H H 8.438 . 1 453 . 39 ASP HA H 5.211 . 1 454 . 39 ASP HB2 H 2.821 . 2 455 . 39 ASP HB3 H 2.645 . 2 456 . 39 ASP C C 174.077 . 1 457 . 39 ASP CA C 53.831 . 1 458 . 39 ASP CB C 45.625 . 1 459 . 39 ASP N N 124.254 . 1 460 . 40 TYR H H 8.838 . 1 461 . 40 TYR HA H 2.406 . 1 462 . 40 TYR HB2 H 2.221 . 2 463 . 40 TYR HB3 H 2.173 . 2 464 . 40 TYR HD1 H 5.124 . 1 465 . 40 TYR HD2 H 5.124 . 1 466 . 40 TYR HE1 H 6.204 . 1 467 . 40 TYR HE2 H 6.204 . 1 468 . 40 TYR C C 177.327 . 1 469 . 40 TYR CA C 62.103 . 1 470 . 40 TYR CB C 38.642 . 1 471 . 40 TYR CD1 C 132.019 . 1 472 . 40 TYR CD2 C 132.019 . 1 473 . 40 TYR CE1 C 117.929 . 1 474 . 40 TYR CE2 C 117.929 . 1 475 . 40 TYR N N 127.942 . 1 476 . 41 HIS H H 8.287 . 1 477 . 41 HIS HA H 3.978 . 1 478 . 41 HIS HB2 H 3.342 . 2 479 . 41 HIS HB3 H 3.337 . 2 480 . 41 HIS C C 177.471 . 1 481 . 41 HIS CA C 59.558 . 1 482 . 41 HIS CB C 28.071 . 1 483 . 41 HIS N N 117.396 . 1 484 . 42 GLU H H 8.610 . 1 485 . 42 GLU HA H 3.772 . 1 486 . 42 GLU HB2 H 2.186 . 2 487 . 42 GLU HB3 H 2.114 . 2 488 . 42 GLU HG2 H 2.534 . 2 489 . 42 GLU HG3 H 2.402 . 2 490 . 42 GLU C C 178.933 . 1 491 . 42 GLU CA C 59.370 . 1 492 . 42 GLU CB C 30.093 . 1 493 . 42 GLU CG C 36.019 . 1 494 . 42 GLU N N 122.751 . 1 495 . 43 ILE H H 7.571 . 1 496 . 43 ILE HA H 3.255 . 1 497 . 43 ILE HB H 1.277 . 1 498 . 43 ILE HG12 H 1.968 . 2 499 . 43 ILE HG13 H 0.869 . 2 500 . 43 ILE HG2 H 0.530 . 1 501 . 43 ILE HD1 H 1.047 . 1 502 . 43 ILE C C 176.695 . 1 503 . 43 ILE CA C 64.994 . 1 504 . 43 ILE CB C 37.876 . 1 505 . 43 ILE CG1 C 28.521 . 1 506 . 43 ILE CG2 C 19.066 . 1 507 . 43 ILE CD1 C 14.498 . 1 508 . 43 ILE N N 118.502 . 1 509 . 44 SER H H 8.387 . 1 510 . 44 SER HA H 3.088 . 1 511 . 44 SER HB2 H 3.179 . 2 512 . 44 SER HB3 H 3.186 . 2 513 . 44 SER C C 176.441 . 1 514 . 44 SER CA C 62.010 . 1 515 . 44 SER CB C 62.298 . 1 516 . 44 SER N N 114.164 . 1 517 . 45 SER H H 7.715 . 1 518 . 45 SER HA H 3.970 . 1 519 . 45 SER HB2 H 3.727 . 2 520 . 45 SER HB3 H 3.644 . 2 521 . 45 SER C C 175.596 . 1 522 . 45 SER CA C 61.730 . 1 523 . 45 SER CB C 62.873 . 1 524 . 45 SER N N 114.110 . 1 525 . 46 TYR H H 6.979 . 1 526 . 46 TYR HA H 3.908 . 1 527 . 46 TYR HB2 H 2.936 . 2 528 . 46 TYR HB3 H 2.841 . 2 529 . 46 TYR HD1 H 6.549 . 2 530 . 46 TYR HD2 H 6.550 . 2 531 . 46 TYR HE1 H 6.520 . 1 532 . 46 TYR HE2 H 6.520 . 1 533 . 46 TYR C C 177.330 . 1 534 . 46 TYR CA C 61.450 . 1 535 . 46 TYR CB C 37.604 . 1 536 . 46 TYR CD1 C 132.744 . 2 537 . 46 TYR CD2 C 132.738 . 2 538 . 46 TYR CE1 C 118.019 . 1 539 . 46 TYR CE2 C 118.019 . 1 540 . 46 TYR N N 121.195 . 1 541 . 47 LEU H H 7.741 . 1 542 . 47 LEU HA H 3.318 . 1 543 . 47 LEU HB2 H 1.364 . 2 544 . 47 LEU HB3 H 0.990 . 2 545 . 47 LEU HG H 1.483 . 1 546 . 47 LEU HD1 H 0.015 . 1 547 . 47 LEU HD2 H 0.246 . 1 548 . 47 LEU C C 178.834 . 1 549 . 47 LEU CA C 57.525 . 1 550 . 47 LEU CB C 41.261 . 1 551 . 47 LEU CG C 25.846 . 1 552 . 47 LEU CD1 C 26.482 . 1 553 . 47 LEU CD2 C 22.130 . 1 554 . 47 LEU N N 118.335 . 1 555 . 48 GLU H H 8.017 . 1 556 . 48 GLU HA H 3.754 . 1 557 . 48 GLU HB2 H 1.958 . 2 558 . 48 GLU HB3 H 1.886 . 2 559 . 48 GLU HG2 H 2.361 . 2 560 . 48 GLU HG3 H 2.212 . 2 561 . 48 GLU C C 178.246 . 1 562 . 48 GLU CA C 58.376 . 1 563 . 48 GLU CB C 29.673 . 1 564 . 48 GLU CG C 36.507 . 1 565 . 48 GLU N N 115.102 . 1 566 . 49 LEU H H 7.114 . 1 567 . 49 LEU HA H 4.198 . 1 568 . 49 LEU HB2 H 1.580 . 2 569 . 49 LEU HB3 H 1.543 . 2 570 . 49 LEU HG H 1.675 . 1 571 . 49 LEU HD1 H 0.804 . 1 572 . 49 LEU HD2 H 0.798 . 1 573 . 49 LEU C C 176.594 . 1 574 . 49 LEU CA C 55.182 . 1 575 . 49 LEU CB C 42.634 . 1 576 . 49 LEU CG C 26.792 . 1 577 . 49 LEU CD1 C 24.886 . 1 578 . 49 LEU CD2 C 22.979 . 1 579 . 49 LEU N N 117.001 . 1 580 . 50 ASN H H 7.283 . 1 581 . 50 ASN HA H 4.737 . 1 582 . 50 ASN HB2 H 2.845 . 2 583 . 50 ASN HB3 H 2.172 . 2 584 . 50 ASN HD21 H 6.530 . 1 585 . 50 ASN HD22 H 7.407 . 1 586 . 50 ASN CA C 52.388 . 1 587 . 50 ASN CB C 39.772 . 1 588 . 50 ASN N N 118.425 . 1 589 . 50 ASN ND2 N 113.523 . 1 590 . 51 ALA HA H 4.099 . 1 591 . 51 ALA HB H 1.393 . 1 592 . 51 ALA C C 178.720 . 1 593 . 51 ALA CA C 54.276 . 1 594 . 51 ALA CB C 18.498 . 1 595 . 52 ASP H H 8.567 . 1 596 . 52 ASP HA H 4.406 . 1 597 . 52 ASP HB2 H 2.360 . 2 598 . 52 ASP HB3 H 2.309 . 2 599 . 52 ASP CA C 56.375 . 1 600 . 52 ASP CB C 39.661 . 1 601 . 52 ASP N N 118.456 . 1 602 . 53 TYR HA H 4.589 . 1 603 . 53 TYR HB2 H 3.176 . 2 604 . 53 TYR HB3 H 3.001 . 2 605 . 53 TYR HD1 H 7.037 . 1 606 . 53 TYR HD2 H 7.037 . 1 607 . 53 TYR HE1 H 6.772 . 1 608 . 53 TYR HE2 H 6.772 . 1 609 . 53 TYR C C 176.673 . 1 610 . 53 TYR CA C 58.161 . 1 611 . 53 TYR CB C 38.040 . 1 612 . 53 TYR CD1 C 133.605 . 2 613 . 53 TYR CD2 C 133.629 . 2 614 . 53 TYR CE1 C 117.724 . 1 615 . 53 TYR CE2 C 117.724 . 1 616 . 54 LEU H H 7.333 . 1 617 . 54 LEU HA H 4.100 . 1 618 . 54 LEU HB2 H 1.622 . 2 619 . 54 LEU HB3 H 1.420 . 2 620 . 54 LEU HG H 1.343 . 1 621 . 54 LEU HD1 H 0.886 . 1 622 . 54 LEU HD2 H 0.815 . 1 623 . 54 LEU CA C 58.278 . 1 624 . 54 LEU CB C 42.509 . 1 625 . 54 LEU CG C 26.927 . 1 626 . 54 LEU CD1 C 24.152 . 1 627 . 54 LEU CD2 C 24.955 . 1 628 . 54 LEU N N 123.067 . 1 629 . 55 HIS HA H 4.858 . 1 630 . 55 HIS HB2 H 3.468 . 2 631 . 55 HIS HB3 H 3.283 . 2 632 . 55 HIS C C 175.718 . 1 633 . 55 HIS CA C 56.105 . 1 634 . 55 HIS CB C 28.392 . 1 635 . 56 THR H H 7.894 . 1 636 . 56 THR HA H 4.668 . 1 637 . 56 THR HB H 4.356 . 1 638 . 56 THR HG2 H 1.241 . 1 639 . 56 THR CA C 61.819 . 1 640 . 56 THR CB C 70.201 . 1 641 . 56 THR CG2 C 22.397 . 1 642 . 56 THR N N 111.970 . 1 643 . 57 MET HA H 4.353 . 1 644 . 57 MET HB2 H 2.104 . 2 645 . 57 MET HB3 H 1.863 . 2 646 . 57 MET HG2 H 2.617 . 2 647 . 57 MET HG3 H 2.619 . 2 648 . 57 MET HE H 1.678 . 1 649 . 57 MET C C 177.855 . 1 650 . 57 MET CA C 57.464 . 1 651 . 57 MET CB C 30.124 . 1 652 . 57 MET CG C 31.971 . 1 653 . 57 MET CE C 16.017 . 1 654 . 58 ALA H H 8.471 . 1 655 . 58 ALA HA H 4.325 . 1 656 . 58 ALA HB H 1.486 . 1 657 . 58 ALA C C 180.580 . 1 658 . 58 ALA CA C 55.296 . 1 659 . 58 ALA CB C 17.876 . 1 660 . 58 ALA N N 121.196 . 1 661 . 59 THR H H 7.679 . 1 662 . 59 THR HA H 4.005 . 1 663 . 59 THR HB H 4.151 . 1 664 . 59 THR HG2 H 1.185 . 1 665 . 59 THR CA C 65.645 . 1 666 . 59 THR CB C 68.304 . 1 667 . 59 THR CG2 C 22.168 . 1 668 . 59 THR N N 116.330 . 1 669 . 60 PHE HD1 H 7.087 . 1 670 . 60 PHE HD2 H 7.087 . 1 671 . 60 PHE HE1 H 6.460 . 2 672 . 60 PHE HE2 H 6.453 . 2 673 . 60 PHE HZ H 6.060 . 1 674 . 60 PHE CD1 C 131.930 . 1 675 . 60 PHE CD2 C 131.930 . 1 676 . 60 PHE CE1 C 131.002 . 2 677 . 60 PHE CE2 C 130.997 . 2 678 . 60 PHE CZ C 128.708 . 1 679 . 60 PHE H H 8.053 . 1 680 . 60 PHE HA H 4.041 . 1 681 . 60 PHE HB2 H 3.109 . 2 682 . 60 PHE HB3 H 2.886 . 2 683 . 60 PHE C C 175.744 . 1 684 . 60 PHE CA C 60.816 . 1 685 . 60 PHE CB C 37.671 . 1 686 . 60 PHE N N 122.262 . 1 687 . 61 ASP H H 8.075 . 1 688 . 61 ASP HA H 4.028 . 1 689 . 61 ASP HB2 H 2.675 . 2 690 . 61 ASP HB3 H 2.351 . 2 691 . 61 ASP C C 178.231 . 1 692 . 61 ASP CA C 58.105 . 1 693 . 61 ASP CB C 40.094 . 1 694 . 61 ASP N N 119.186 . 1 695 . 62 GLU H H 7.536 . 1 696 . 62 GLU HA H 4.147 . 1 697 . 62 GLU HB2 H 2.198 . 2 698 . 62 GLU HB3 H 2.163 . 2 699 . 62 GLU HG2 H 2.464 . 2 700 . 62 GLU HG3 H 2.306 . 2 701 . 62 GLU C C 179.306 . 1 702 . 62 GLU CA C 59.294 . 1 703 . 62 GLU CB C 29.536 . 1 704 . 62 GLU CG C 36.050 . 1 705 . 62 GLU N N 118.634 . 1 706 . 63 ALA H H 8.479 . 1 707 . 63 ALA HA H 4.175 . 1 708 . 63 ALA HB H 1.805 . 1 709 . 63 ALA C C 179.483 . 1 710 . 63 ALA CA C 55.358 . 1 711 . 63 ALA CB C 18.625 . 1 712 . 63 ALA N N 122.737 . 1 713 . 64 TRP H H 9.646 . 1 714 . 64 TRP HA H 3.983 . 1 715 . 64 TRP HB2 H 2.940 . 2 716 . 64 TRP HB3 H 2.460 . 2 717 . 64 TRP HD1 H 6.970 . 1 718 . 64 TRP HE1 H 10.073 . 1 719 . 64 TRP HE3 H 6.381 . 1 720 . 64 TRP HZ2 H 7.574 . 1 721 . 64 TRP HZ3 H 6.432 . 1 722 . 64 TRP HH2 H 7.146 . 1 723 . 64 TRP C C 177.389 . 1 724 . 64 TRP CA C 60.957 . 1 725 . 64 TRP CB C 27.625 . 1 726 . 64 TRP CD1 C 127.190 . 1 727 . 64 TRP CE3 C 120.077 . 1 728 . 64 TRP CZ2 C 114.411 . 1 729 . 64 TRP CZ3 C 121.751 . 1 730 . 64 TRP CH2 C 124.180 . 1 731 . 64 TRP N N 120.455 . 1 732 . 64 TRP NE1 N 129.272 . 1 733 . 65 ASP H H 8.071 . 1 734 . 65 ASP HA H 4.270 . 1 735 . 65 ASP HB2 H 2.889 . 2 736 . 65 ASP HB3 H 2.477 . 2 737 . 65 ASP C C 179.404 . 1 738 . 65 ASP CA C 57.781 . 1 739 . 65 ASP CB C 39.781 . 1 740 . 65 ASP N N 118.832 . 1 741 . 66 GLN H H 7.535 . 1 742 . 66 GLN HA H 4.094 . 1 743 . 66 GLN HB2 H 2.503 . 2 744 . 66 GLN HB3 H 2.361 . 2 745 . 66 GLN HG2 H 2.658 . 2 746 . 66 GLN HG3 H 2.584 . 2 747 . 66 GLN HE21 H 7.528 . 1 748 . 66 GLN HE22 H 6.705 . 1 749 . 66 GLN C C 177.648 . 1 750 . 66 GLN CA C 59.177 . 1 751 . 66 GLN CB C 28.489 . 1 752 . 66 GLN CG C 34.089 . 1 753 . 66 GLN N N 119.507 . 1 754 . 66 GLN NE2 N 111.420 . 1 755 . 67 TYR H H 8.290 . 1 756 . 67 TYR HA H 3.086 . 1 757 . 67 TYR HB2 H 2.867 . 2 758 . 67 TYR HB3 H 2.732 . 2 759 . 67 TYR HD1 H 6.952 . 2 760 . 67 TYR HD2 H 6.955 . 2 761 . 67 TYR HE1 H 6.427 . 1 762 . 67 TYR HE2 H 6.427 . 1 763 . 67 TYR C C 177.095 . 1 764 . 67 TYR CA C 59.981 . 1 765 . 67 TYR CB C 38.094 . 1 766 . 67 TYR CD1 C 132.854 . 2 767 . 67 TYR CD2 C 132.817 . 2 768 . 67 TYR CE1 C 117.648 . 2 769 . 67 TYR CE2 C 117.650 . 2 770 . 67 TYR N N 122.813 . 1 771 . 68 GLU H H 8.915 . 1 772 . 68 GLU HA H 3.355 . 1 773 . 68 GLU HB2 H 1.871 . 2 774 . 68 GLU HB3 H 1.873 . 2 775 . 68 GLU HG2 H 2.220 . 2 776 . 68 GLU HG3 H 2.111 . 2 777 . 68 GLU C C 179.015 . 1 778 . 68 GLU CA C 59.419 . 1 779 . 68 GLU CB C 29.101 . 1 780 . 68 GLU CG C 36.374 . 1 781 . 68 GLU N N 119.185 . 1 782 . 69 SER H H 7.703 . 1 783 . 69 SER HA H 4.151 . 1 784 . 69 SER HB2 H 3.979 . 2 785 . 69 SER HB3 H 3.942 . 2 786 . 69 SER C C 176.133 . 1 787 . 69 SER CA C 61.478 . 1 788 . 69 SER CB C 63.123 . 1 789 . 69 SER N N 114.012 . 1 790 . 70 GLU H H 8.131 . 1 791 . 70 GLU HA H 4.100 . 1 792 . 70 GLU HB2 H 2.141 . 2 793 . 70 GLU HB3 H 2.028 . 2 794 . 70 GLU HG2 H 2.519 . 2 795 . 70 GLU HG3 H 2.169 . 2 796 . 70 GLU C C 178.057 . 1 797 . 70 GLU CA C 59.422 . 1 798 . 70 GLU CB C 30.509 . 1 799 . 70 GLU CG C 37.126 . 1 800 . 70 GLU N N 119.525 . 1 801 . 71 VAL H H 8.258 . 1 802 . 71 VAL HA H 3.878 . 1 803 . 71 VAL HB H 1.381 . 1 804 . 71 VAL HG2 H 0.658 . 1 805 . 71 VAL HG1 H 0.657 . 1 806 . 71 VAL C C 176.874 . 1 807 . 71 VAL CA C 64.182 . 1 808 . 71 VAL CB C 31.900 . 1 809 . 71 VAL CG2 C 22.064 . 1 810 . 71 VAL CG1 C 21.325 . 1 811 . 71 VAL N N 116.139 . 1 812 . 72 HIS H H 7.175 . 1 813 . 72 HIS HA H 4.617 . 1 814 . 72 HIS HB2 H 3.183 . 2 815 . 72 HIS HB3 H 3.176 . 2 816 . 72 HIS C C 175.804 . 1 817 . 72 HIS CA C 56.460 . 1 818 . 72 HIS CB C 30.421 . 1 819 . 72 HIS N N 115.590 . 1 820 . 73 GLY H H 7.584 . 1 821 . 73 GLY HA2 H 3.942 . 1 822 . 73 GLY HA3 H 3.942 . 1 823 . 73 GLY C C 174.077 . 1 824 . 73 GLY CA C 46.279 . 1 825 . 73 GLY N N 108.529 . 1 826 . 74 ARG H H 7.855 . 1 827 . 74 ARG HA H 4.372 . 1 828 . 74 ARG HB2 H 1.786 . 2 829 . 74 ARG HB3 H 1.626 . 2 830 . 74 ARG HG2 H 1.528 . 2 831 . 74 ARG HG3 H 1.523 . 2 832 . 74 ARG HD2 H 3.184 . 2 833 . 74 ARG HD3 H 3.157 . 2 834 . 74 ARG HE H 7.298 . 1 835 . 74 ARG C C 175.052 . 1 836 . 74 ARG CA C 55.697 . 1 837 . 74 ARG CB C 31.181 . 1 838 . 74 ARG CG C 27.023 . 1 839 . 74 ARG CD C 43.370 . 1 840 . 74 ARG N N 119.453 . 1 841 . 74 ARG NE N 84.668 . 1 842 . 75 LEU H H 8.273 . 1 843 . 75 LEU HA H 4.276 . 1 844 . 75 LEU HB2 H 1.535 . 2 845 . 75 LEU HB3 H 1.522 . 2 846 . 75 LEU HG H 1.527 . 1 847 . 75 LEU HD1 H 0.878 . 1 848 . 75 LEU HD2 H 0.810 . 1 849 . 75 LEU C C 176.782 . 1 850 . 75 LEU CA C 55.065 . 1 851 . 75 LEU CB C 42.296 . 1 852 . 75 LEU CG C 27.121 . 1 853 . 75 LEU CD1 C 24.784 . 1 854 . 75 LEU CD2 C 23.540 . 1 855 . 75 LEU N N 123.023 . 1 856 . 76 GLU H H 8.094 . 1 857 . 76 GLU HA H 4.163 . 1 858 . 76 GLU HB2 H 1.831 . 2 859 . 76 GLU HB3 H 1.795 . 2 860 . 76 GLU HG2 H 2.120 . 2 861 . 76 GLU HG3 H 2.080 . 2 862 . 76 GLU C C 175.414 . 1 863 . 76 GLU CA C 55.740 . 1 864 . 76 GLU CB C 30.676 . 1 865 . 76 GLU CG C 35.912 . 1 866 . 76 GLU N N 120.999 . 1 867 . 77 HIS H H 8.371 . 1 868 . 77 HIS C C 174.361 . 1 869 . 77 HIS CA C 54.944 . 1 870 . 77 HIS CB C 29.364 . 1 871 . 77 HIS N N 119.373 . 1 872 . 78 HIS H H 8.854 . 1 873 . 78 HIS C C 174.312 . 1 874 . 78 HIS CA C 55.326 . 1 875 . 78 HIS CB C 29.547 . 1 876 . 78 HIS N N 120.612 . 1 877 . 79 HIS H H 8.777 . 1 878 . 79 HIS C C 174.225 . 1 879 . 79 HIS CA C 55.549 . 1 880 . 79 HIS CB C 29.447 . 1 881 . 79 HIS N N 120.815 . 1 882 . 80 HIS H H 8.602 . 1 883 . 80 HIS C C 174.328 . 1 884 . 80 HIS CA C 55.445 . 1 885 . 80 HIS CB C 29.322 . 1 886 . 80 HIS N N 120.055 . 1 887 . 81 HIS H H 8.642 . 1 888 . 81 HIS CA C 55.506 . 1 889 . 81 HIS CB C 29.605 . 1 890 . 81 HIS N N 120.985 . 1 stop_ save_