data_15608 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR STRUCTURE OF PROTEIN VPA0419 FROM VIBRIO PARAHAEMOLYTICUS: NORTHEAST STRUCTURAL GENOMICS TARGET VPR68. ; _BMRB_accession_number 15608 _BMRB_flat_file_name bmr15608.str _Entry_type original _Submission_date 2007-12-28 _Accession_date 2007-12-28 _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 SINGARAPU 'KIRAN KUMAR' . . 2 SUKUMARAN DINESH K. . 3 ELETSKI ALEX . . 4 PARISH DAVID . . 5 Zhao Li . . 6 Jiang Mei . . 7 Maglaqui Melissa . . 8 Xiao Rong . . 9 Liu Jinfeng . . 10 Baran Michael C. . 11 Swapna G.V.T . . 12 Acton Thomas B. . 13 Rost Burkhard . . 14 Montelione Gaetano T. . 15 SZYPERSKI THOMAS . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 509 "13C chemical shifts" 381 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-26 update BMRB 'update entity name' 2008-02-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR STRUCTURE OF PROTEIN VPA0419 FROM VIBRIO PARAHAEMOLYTICUS: NORTHEAST STRUCTURAL GENOMICS TARGET VPR68.' _Citation_status 'in preparation' _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 SINGARAPU 'KIRAN KUMAR' . . 2 SUKUMARAN DINESH K. . 3 Xiao Rong . . 4 Acton THOMAS . . 5 Montelione Gaetano T. . 6 SZYPERSKI THOMAS . . 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 'GFT NMR' NESGC 'PROTEIN STRUCTURE' PSI stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name VPA0419 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label VPA0419 $VPA0419 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_VPA0419 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VPA0419 _Molecular_mass 10301.690 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; AGEIGFIIKEGDEVADVTIF AETKDALESELAKYIELAKS VCAGVEYNVSELTEESKELT ARFKFEVSAEKLIFELKTRS LARLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLY 3 GLU 4 ILE 5 GLY 6 PHE 7 ILE 8 ILE 9 LYS 10 GLU 11 GLY 12 ASP 13 GLU 14 VAL 15 ALA 16 ASP 17 VAL 18 THR 19 ILE 20 PHE 21 ALA 22 GLU 23 THR 24 LYS 25 ASP 26 ALA 27 LEU 28 GLU 29 SER 30 GLU 31 LEU 32 ALA 33 LYS 34 TYR 35 ILE 36 GLU 37 LEU 38 ALA 39 LYS 40 SER 41 VAL 42 CYS 43 ALA 44 GLY 45 VAL 46 GLU 47 TYR 48 ASN 49 VAL 50 SER 51 GLU 52 LEU 53 THR 54 GLU 55 GLU 56 SER 57 LYS 58 GLU 59 LEU 60 THR 61 ALA 62 ARG 63 PHE 64 LYS 65 PHE 66 GLU 67 VAL 68 SER 69 ALA 70 GLU 71 LYS 72 LEU 73 ILE 74 PHE 75 GLU 76 LEU 77 LYS 78 THR 79 ARG 80 SER 81 LEU 82 ALA 83 ARG 84 LEU 85 GLU 86 HIS 87 HIS 88 HIS 89 HIS 90 HIS 91 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 2JZ5 "Nmr Solution Structure Of Protein Vpa0419 From Vibrio Parahaemolyticus. Northeast Structural Genomics Target Vpr68" 100.00 91 100.00 100.00 7.40e-55 DBJ BAC61762 "conserved hypothetical protein [Vibrio parahaemolyticus RIMD 2210633]" 91.21 99 100.00 100.00 3.42e-48 GB AGB11762 "hypothetical protein VPBB_A0388 [Vibrio parahaemolyticus BB22OP]" 91.21 99 100.00 100.00 3.42e-48 GB AGQ94127 "hypothetical protein M634_24370 [Vibrio parahaemolyticus O1:Kuk str. FDA_R31]" 91.21 99 100.00 100.00 3.42e-48 GB AGQ97242 "hypothetical protein M636_01365 [Vibrio parahaemolyticus O1:K33 str. CDC_K4557]" 91.21 99 100.00 100.00 3.42e-48 GB AHJ02336 "hypothetical protein VPUCM_21215 [Vibrio parahaemolyticus UCM-V493]" 91.21 99 100.00 100.00 3.42e-48 GB AKU56863 "hypothetical protein FORC8_3303 [Vibrio parahaemolyticus]" 91.21 99 100.00 100.00 3.42e-48 REF NP_799929 "hypothetical protein VPA0419 [Vibrio parahaemolyticus RIMD 2210633]" 91.21 99 100.00 100.00 3.42e-48 REF WP_005480806 "hypothetical protein, partial [Vibrio parahaemolyticus]" 72.53 66 100.00 100.00 2.40e-35 REF WP_005488152 "MULTISPECIES: hypothetical protein [Vibrio]" 91.21 99 100.00 100.00 3.42e-48 REF WP_024701459 "hypothetical protein [Vibrio parahaemolyticus]" 91.21 99 98.80 100.00 8.62e-48 REF WP_025565380 "hypothetical protein, partial [Vibrio parahaemolyticus]" 85.71 78 100.00 100.00 2.19e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $VPA0419 'Vibrio parahaemolyticus' 670 Bacteria . Vibrio parahaemolyticus VPA0419 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 $VPA0419 'recombinant technology' . Escherichia coli . pet21 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 $VPA0419 1.07 mM '[U-100% 13C; U-100% 15N]' NaCl 100 mM . D2O 10 % '[U-100% 2H]' H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task validation stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_4,3_D_GFT_HNNACBCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3 D GFT HNNACBCA' _Sample_label $sample_1 save_ save_4,3_D_GFT_CABCACONHN_4 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3 D GFT CABCACONHN' _Sample_label $sample_1 save_ save_4,3D_HABCABCONHN_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D HABCABCONHN' _Sample_label $sample_1 save_ save_4,3D_GFT_HCCH_COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT HCCH COSY' _Sample_label $sample_1 save_ save_3D_HCCH_COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH COSY' _Sample_label $sample_1 save_ save_3D_SimNOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D SimNOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 5.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $AutoAssign $NMRPipe $VNMRJ stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '4,3 D GFT HNNACBCA' '4,3 D GFT CABCACONHN' '4,3D HABCABCONHN' '4,3D GFT HCCH COSY' '3D HCCH COSY' '3D SimNOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name VPA0419 _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 ALA HA H 4.088 0.02 1 2 1 1 ALA HB H 1.506 0.02 1 3 1 1 ALA C C 174.251 0.02 1 4 1 1 ALA CA C 51.943 0.02 1 5 1 1 ALA CB C 19.285 0.02 1 6 2 2 GLY H H 8.601 0.003 1 7 2 2 GLY HA2 H 3.768 0.02 2 8 2 2 GLY HA3 H 3.980 0.02 2 9 2 2 GLY C C 173.661 0.02 1 10 2 2 GLY CA C 45.107 0.02 1 11 2 2 GLY N N 107.991 0.02 1 12 3 3 GLU H H 8.622 0.02 1 13 3 3 GLU HA H 3.785 0.002 1 14 3 3 GLU HB2 H 1.838 0.02 1 15 3 3 GLU HB3 H 1.813 0.02 1 16 3 3 GLU HG2 H 2.237 0.02 2 17 3 3 GLU HG3 H 2.110 0.02 2 18 3 3 GLU C C 177.106 0.02 1 19 3 3 GLU CA C 57.014 0.02 1 20 3 3 GLU CB C 29.168 0.02 1 21 3 3 GLU CG C 36.010 0.02 1 22 3 3 GLU N N 121.142 0.02 1 23 4 4 ILE H H 8.219 0.02 1 24 4 4 ILE HA H 4.130 0.02 1 25 4 4 ILE HB H 1.728 0.002 1 26 4 4 ILE HD1 H 0.755 0.02 1 27 4 4 ILE HG12 H 1.364 0.004 2 28 4 4 ILE HG13 H 1.063 0.02 2 29 4 4 ILE HG2 H 0.718 0.005 1 30 4 4 ILE C C 176.454 0.02 1 31 4 4 ILE CA C 61.015 0.02 1 32 4 4 ILE CB C 38.899 0.02 1 33 4 4 ILE CD1 C 13.004 0.02 1 34 4 4 ILE CG1 C 27.104 0.02 1 35 4 4 ILE CG2 C 17.360 0.02 1 36 4 4 ILE N N 121.272 0.02 1 37 5 5 GLY H H 8.247 0.02 1 38 5 5 GLY HA2 H 3.734 0.02 2 39 5 5 GLY HA3 H 3.944 0.02 2 40 5 5 GLY C C 174.003 0.02 1 41 5 5 GLY CA C 44.857 0.02 1 42 5 5 GLY N N 111.215 0.02 1 43 6 6 PHE H H 7.613 0.02 1 44 6 6 PHE HA H 4.665 0.02 1 45 6 6 PHE HB2 H 2.911 0.001 1 46 6 6 PHE HB3 H 3.265 0.001 1 47 6 6 PHE HD1 H 7.043 0.004 1 48 6 6 PHE HD2 H 7.043 0.004 1 49 6 6 PHE HE1 H 7.030 0.005 1 50 6 6 PHE HE2 H 7.030 0.005 1 51 6 6 PHE HZ H 7.137 0.02 1 52 6 6 PHE C C 175.492 0.02 1 53 6 6 PHE CA C 55.993 0.02 1 54 6 6 PHE CB C 39.091 0.02 1 55 6 6 PHE CD1 C 130.932 0.02 1 56 6 6 PHE CE1 C 129.350 0.02 1 57 6 6 PHE CZ C 129.536 0.02 1 58 6 6 PHE N N 119.773 0.02 1 59 7 7 ILE H H 8.007 0.02 1 60 7 7 ILE HA H 3.962 0.02 1 61 7 7 ILE HB H 1.798 0.02 1 62 7 7 ILE HD1 H 0.803 0.002 1 63 7 7 ILE HG12 H 1.473 0.02 2 64 7 7 ILE HG13 H 1.172 0.02 2 65 7 7 ILE HG2 H 0.833 0.02 1 66 7 7 ILE C C 176.857 0.02 1 67 7 7 ILE CA C 61.474 0.02 1 68 7 7 ILE CB C 38.423 0.02 1 69 7 7 ILE CD1 C 12.385 0.02 1 70 7 7 ILE CG1 C 27.650 0.02 1 71 7 7 ILE CG2 C 17.448 0.02 1 72 7 7 ILE N N 122.854 0.02 1 73 8 8 ILE H H 8.092 0.002 1 74 8 8 ILE HA H 3.780 0.001 1 75 8 8 ILE HB H 1.117 0.02 1 76 8 8 ILE HD1 H 0.499 0.002 1 77 8 8 ILE HG12 H 0.811 0.02 2 78 8 8 ILE HG13 H 1.537 0.004 2 79 8 8 ILE HG2 H 0.791 0.005 1 80 8 8 ILE C C 175.368 0.02 1 81 8 8 ILE CA C 61.831 0.02 1 82 8 8 ILE CB C 39.322 0.02 1 83 8 8 ILE CD1 C 13.695 0.02 1 84 8 8 ILE CG1 C 28.027 0.02 1 85 8 8 ILE CG2 C 18.935 0.02 1 86 8 8 ILE N N 125.094 0.02 1 87 9 9 LYS H H 8.301 0.02 1 88 9 9 LYS HA H 4.298 0.02 1 89 9 9 LYS HB2 H 1.880 0.02 2 90 9 9 LYS HB3 H 1.722 0.003 2 91 9 9 LYS HD2 H 1.671 0.02 2 92 9 9 LYS HD3 H 1.673 0.02 2 93 9 9 LYS HE2 H 3.006 0.02 2 94 9 9 LYS HE3 H 3.001 0.02 2 95 9 9 LYS HG2 H 1.506 0.02 2 96 9 9 LYS HG3 H 1.490 0.02 2 97 9 9 LYS C C 175.989 0.02 1 98 9 9 LYS CA C 55.045 0.02 1 99 9 9 LYS CB C 33.310 0.02 1 100 9 9 LYS CD C 28.718 0.02 1 101 9 9 LYS CE C 42.510 0.02 1 102 9 9 LYS CG C 24.666 0.02 1 103 9 9 LYS N N 128.302 0.02 1 104 10 10 GLU H H 8.424 0.02 1 105 10 10 GLU HA H 3.979 0.004 1 106 10 10 GLU HB2 H 2.021 0.02 2 107 10 10 GLU HB3 H 1.930 0.02 2 108 10 10 GLU HG2 H 2.291 0.02 2 109 10 10 GLU HG3 H 2.297 0.02 2 110 10 10 GLU C C 176.113 0.02 1 111 10 10 GLU CA C 57.358 0.02 1 112 10 10 GLU CB C 30.011 0.02 1 113 10 10 GLU CG C 36.346 0.02 1 114 10 10 GLU N N 119.341 0.02 1 115 11 11 GLY H H 8.161 0.02 1 116 11 11 GLY HA2 H 4.265 0.001 2 117 11 11 GLY HA3 H 4.055 0.02 2 118 11 11 GLY C C 174.065 0.02 1 119 11 11 GLY CA C 45.405 0.02 1 120 11 11 GLY N N 107.677 0.02 1 121 12 12 ASP H H 8.684 0.02 1 122 12 12 ASP HA H 4.473 0.02 1 123 12 12 ASP HB2 H 2.662 0.02 2 124 12 12 ASP HB3 H 2.704 0.02 2 125 12 12 ASP C C 176.547 0.02 1 126 12 12 ASP CA C 56.608 0.02 1 127 12 12 ASP CB C 40.537 0.02 1 128 12 12 ASP N N 120.058 0.02 1 129 13 13 GLU H H 9.220 0.003 1 130 13 13 GLU HA H 4.310 0.003 1 131 13 13 GLU HB2 H 1.934 0.02 2 132 13 13 GLU HB3 H 2.003 0.004 2 133 13 13 GLU HG2 H 2.230 0.02 2 134 13 13 GLU HG3 H 2.226 0.02 2 135 13 13 GLU C C 174.251 0.02 1 136 13 13 GLU CA C 56.291 0.02 1 137 13 13 GLU CB C 28.355 0.02 1 138 13 13 GLU CG C 36.271 0.02 1 139 13 13 GLU N N 117.262 0.02 1 140 14 14 VAL H H 7.595 0.001 1 141 14 14 VAL HA H 5.403 0.02 1 142 14 14 VAL HB H 2.057 0.001 1 143 14 14 VAL HG1 H 0.768 0.02 2 144 14 14 VAL HG2 H 0.899 0.003 2 145 14 14 VAL C C 175.120 0.02 1 146 14 14 VAL CA C 60.699 0.02 1 147 14 14 VAL CB C 34.253 0.02 1 148 14 14 VAL CG1 C 21.310 0.02 1 149 14 14 VAL CG2 C 21.167 0.02 1 150 14 14 VAL N N 121.871 0.02 1 151 15 15 ALA H H 9.459 0.001 1 152 15 15 ALA HA H 5.082 0.002 1 153 15 15 ALA HB H 1.801 0.002 1 154 15 15 ALA C C 174.902 0.02 1 155 15 15 ALA CA C 50.276 0.02 1 156 15 15 ALA CB C 23.917 0.02 1 157 15 15 ALA N N 130.285 0.02 1 158 16 16 ASP H H 8.766 0.02 1 159 16 16 ASP HA H 5.864 0.001 1 160 16 16 ASP HB2 H 2.576 0.004 2 161 16 16 ASP HB3 H 2.526 0.001 2 162 16 16 ASP C C 176.888 0.02 1 163 16 16 ASP CA C 52.956 0.02 1 164 16 16 ASP CB C 42.354 0.02 1 165 16 16 ASP N N 122.369 0.02 1 166 17 17 VAL H H 9.384 0.002 1 167 17 17 VAL HA H 4.510 0.001 1 168 17 17 VAL HB H 1.928 0.02 1 169 17 17 VAL HG1 H 0.585 0.001 2 170 17 17 VAL HG2 H 0.993 0.02 2 171 17 17 VAL C C 174.158 0.02 1 172 17 17 VAL CA C 60.759 0.02 1 173 17 17 VAL CB C 35.904 0.02 1 174 17 17 VAL CG1 C 20.538 0.02 1 175 17 17 VAL CG2 C 20.729 0.02 1 176 17 17 VAL N N 120.782 0.02 1 177 18 18 THR H H 8.468 0.02 1 178 18 18 THR HA H 5.146 0.004 1 179 18 18 THR HB H 3.762 0.02 1 180 18 18 THR HG2 H 0.798 0.001 1 181 18 18 THR C C 173.103 0.02 1 182 18 18 THR CA C 61.652 0.02 1 183 18 18 THR CB C 70.289 0.02 1 184 18 18 THR CG2 C 21.924 0.02 1 185 18 18 THR N N 122.141 0.02 1 186 19 19 ILE H H 8.855 0.005 1 187 19 19 ILE HA H 4.225 0.001 1 188 19 19 ILE HB H 1.508 0.02 1 189 19 19 ILE HD1 H 0.595 0.02 1 190 19 19 ILE HG12 H 0.714 0.001 2 191 19 19 ILE HG13 H 1.237 0.02 2 192 19 19 ILE HG2 H 0.836 0.02 1 193 19 19 ILE C C 172.948 0.02 1 194 19 19 ILE CA C 59.806 0.02 1 195 19 19 ILE CB C 41.419 0.02 1 196 19 19 ILE CD1 C 14.277 0.02 1 197 19 19 ILE CG1 C 26.939 0.02 1 198 19 19 ILE CG2 C 17.941 0.02 1 199 19 19 ILE N N 126.246 0.02 1 200 20 20 PHE H H 8.298 0.02 1 201 20 20 PHE HA H 5.287 0.02 1 202 20 20 PHE HB2 H 3.083 0.02 2 203 20 20 PHE HB3 H 2.771 0.002 2 204 20 20 PHE HD1 H 7.188 0.007 1 205 20 20 PHE HD2 H 7.188 0.007 1 206 20 20 PHE HE1 H 7.189 0.02 1 207 20 20 PHE HE2 H 7.189 0.02 1 208 20 20 PHE HZ H 7.147 0.02 1 209 20 20 PHE C C 175.120 0.02 1 210 20 20 PHE CA C 56.113 0.02 1 211 20 20 PHE CB C 41.825 0.02 1 212 20 20 PHE CD1 C 131.945 0.02 1 213 20 20 PHE CE1 C 131.015 0.02 1 214 20 20 PHE CZ C 129.572 0.02 1 215 20 20 PHE N N 122.363 0.02 1 216 21 21 ALA H H 8.271 0.02 1 217 21 21 ALA HA H 4.488 0.002 1 218 21 21 ALA HB H 1.422 0.002 1 219 21 21 ALA C C 175.989 0.02 1 220 21 21 ALA CA C 51.842 0.02 1 221 21 21 ALA CB C 21.493 0.02 1 222 21 21 ALA N N 122.512 0.02 1 223 22 22 GLU H H 8.590 0.02 1 224 22 22 GLU HA H 4.234 0.002 1 225 22 22 GLU HB2 H 2.005 0.003 1 226 22 22 GLU HB3 H 2.245 0.001 1 227 22 22 GLU HG2 H 2.364 0.004 2 228 22 22 GLU HG3 H 2.419 0.02 2 229 22 22 GLU C C 176.516 0.02 1 230 22 22 GLU CA C 57.899 0.02 1 231 22 22 GLU CB C 31.011 0.02 1 232 22 22 GLU CG C 36.619 0.02 1 233 22 22 GLU N N 112.784 0.02 1 234 23 23 THR H H 7.131 0.002 1 235 23 23 THR HA H 4.891 0.02 1 236 23 23 THR HB H 4.594 0.001 1 237 23 23 THR HG2 H 1.240 0.004 1 238 23 23 THR C C 174.251 0.02 1 239 23 23 THR CA C 58.327 0.02 1 240 23 23 THR CB C 73.207 0.02 1 241 23 23 THR CG2 C 22.156 0.02 1 242 23 23 THR N N 104.026 0.02 1 243 24 24 LYS H H 8.814 0.001 1 244 24 24 LYS HA H 3.930 0.02 1 245 24 24 LYS HB2 H 2.052 0.02 1 246 24 24 LYS HB3 H 1.803 0.02 1 247 24 24 LYS HD2 H 1.519 0.001 2 248 24 24 LYS HD3 H 1.647 0.02 2 249 24 24 LYS HE2 H 2.845 0.02 2 250 24 24 LYS HE3 H 2.800 0.02 2 251 24 24 LYS HG2 H 1.379 0.001 2 252 24 24 LYS HG3 H 1.379 0.02 2 253 24 24 LYS C C 178.005 0.02 1 254 24 24 LYS CA C 59.805 0.02 1 255 24 24 LYS CB C 32.115 0.02 1 256 24 24 LYS CD C 29.439 0.02 1 257 24 24 LYS CE C 41.952 0.02 1 258 24 24 LYS CG C 24.780 0.02 1 259 24 24 LYS N N 123.212 0.02 1 260 25 25 ASP H H 8.461 0.004 1 261 25 25 ASP HA H 4.380 0.001 1 262 25 25 ASP HB2 H 2.570 0.02 2 263 25 25 ASP HB3 H 2.642 0.02 2 264 25 25 ASP C C 178.750 0.02 1 265 25 25 ASP CA C 56.887 0.02 1 266 25 25 ASP CB C 40.269 0.02 1 267 25 25 ASP N N 116.721 0.02 1 268 26 26 ALA H H 7.838 0.004 1 269 26 26 ALA HA H 4.246 0.003 1 270 26 26 ALA HB H 1.492 0.003 1 271 26 26 ALA C C 180.178 0.02 1 272 26 26 ALA CA C 54.445 0.02 1 273 26 26 ALA CB C 18.886 0.02 1 274 26 26 ALA N N 122.740 0.02 1 275 27 27 LEU H H 7.995 0.003 1 276 27 27 LEU HA H 3.756 0.02 1 277 27 27 LEU HB2 H 2.053 0.002 1 278 27 27 LEU HB3 H 1.403 0.02 1 279 27 27 LEU HD1 H 0.531 0.02 2 280 27 27 LEU HD2 H 0.559 0.02 2 281 27 27 LEU HG H 1.587 0.02 1 282 27 27 LEU C C 178.688 0.02 1 283 27 27 LEU CA C 58.019 0.02 1 284 27 27 LEU CB C 42.056 0.02 1 285 27 27 LEU CD1 C 26.028 0.02 1 286 27 27 LEU CD2 C 24.720 0.02 1 287 27 27 LEU CG C 25.911 0.02 1 288 27 27 LEU N N 120.544 0.02 1 289 28 28 GLU H H 8.244 0.02 1 290 28 28 GLU HA H 3.809 0.02 1 291 28 28 GLU HB2 H 2.178 0.002 1 292 28 28 GLU HB3 H 2.022 0.004 1 293 28 28 GLU HG2 H 2.096 0.007 2 294 28 28 GLU HG3 H 2.496 0.001 2 295 28 28 GLU C C 179.743 0.02 1 296 28 28 GLU CA C 59.925 0.02 1 297 28 28 GLU CB C 29.309 0.02 1 298 28 28 GLU CG C 37.196 0.02 1 299 28 28 GLU N N 116.707 0.02 1 300 29 29 SER H H 8.144 0.002 1 301 29 29 SER HA H 4.281 0.02 1 302 29 29 SER HB2 H 4.017 0.02 2 303 29 29 SER HB3 H 3.976 0.003 2 304 29 29 SER C C 177.323 0.02 1 305 29 29 SER CA C 61.375 0.02 1 306 29 29 SER CB C 62.577 0.02 1 307 29 29 SER N N 116.031 0.02 1 308 30 30 GLU H H 8.158 0.02 1 309 30 30 GLU HA H 4.262 0.004 1 310 30 30 GLU HB2 H 2.222 0.003 2 311 30 30 GLU HB3 H 2.155 0.003 2 312 30 30 GLU HG2 H 2.445 0.02 2 313 30 30 GLU HG3 H 2.568 0.02 2 314 30 30 GLU C C 179.091 0.02 1 315 30 30 GLU CA C 58.912 0.02 1 316 30 30 GLU CB C 29.658 0.02 1 317 30 30 GLU CG C 35.361 0.02 1 318 30 30 GLU N N 122.568 0.02 1 319 31 31 LEU H H 8.618 0.003 1 320 31 31 LEU HA H 4.081 0.02 1 321 31 31 LEU HB2 H 1.521 0.001 1 322 31 31 LEU HB3 H 2.059 0.02 1 323 31 31 LEU HD1 H 0.984 0.001 2 324 31 31 LEU HD2 H 0.817 0.02 2 325 31 31 LEU HG H 1.628 0.001 1 326 31 31 LEU C C 178.409 0.02 1 327 31 31 LEU CA C 58.376 0.02 1 328 31 31 LEU CB C 40.894 0.02 1 329 31 31 LEU CD1 C 26.470 0.02 1 330 31 31 LEU CD2 C 22.136 0.02 1 331 31 31 LEU CG C 26.770 0.02 1 332 31 31 LEU N N 120.063 0.02 1 333 32 32 ALA H H 7.841 0.005 1 334 32 32 ALA HA H 4.014 0.02 1 335 32 32 ALA HB H 1.565 0.02 1 336 32 32 ALA C C 180.240 0.02 1 337 32 32 ALA CA C 55.436 0.02 1 338 32 32 ALA CB C 17.635 0.02 1 339 32 32 ALA N N 119.059 0.02 1 340 33 33 LYS H H 7.482 0.02 1 341 33 33 LYS HA H 4.079 0.008 1 342 33 33 LYS HB2 H 2.054 0.001 1 343 33 33 LYS HB3 H 1.796 0.02 1 344 33 33 LYS HD2 H 1.447 0.02 2 345 33 33 LYS HD3 H 1.520 0.02 2 346 33 33 LYS HE2 H 2.799 0.02 2 347 33 33 LYS HE3 H 2.851 0.02 2 348 33 33 LYS HG2 H 1.352 0.02 2 349 33 33 LYS HG3 H 1.651 0.003 2 350 33 33 LYS C C 180.053 0.02 1 351 33 33 LYS CA C 59.032 0.02 1 352 33 33 LYS CB C 32.266 0.02 1 353 33 33 LYS CD C 29.431 0.02 1 354 33 33 LYS CE C 41.780 0.02 1 355 33 33 LYS CG C 24.768 0.02 1 356 33 33 LYS N N 117.281 0.02 1 357 34 34 TYR H H 7.912 0.001 1 358 34 34 TYR HA H 3.952 0.02 1 359 34 34 TYR HB2 H 3.298 0.001 1 360 34 34 TYR HB3 H 2.881 0.001 1 361 34 34 TYR HD1 H 7.210 0.003 1 362 34 34 TYR HD2 H 7.210 0.003 1 363 34 34 TYR HE1 H 6.724 0.007 1 364 34 34 TYR HE2 H 6.724 0.007 1 365 34 34 TYR C C 177.881 0.02 1 366 34 34 TYR CA C 63.201 0.02 1 367 34 34 TYR CB C 38.452 0.02 1 368 34 34 TYR CD1 C 132.540 0.02 1 369 34 34 TYR CE1 C 118.350 0.02 1 370 34 34 TYR N N 119.735 0.02 1 371 35 35 ILE H H 8.597 0.02 1 372 35 35 ILE HA H 3.446 0.003 1 373 35 35 ILE HB H 1.727 0.003 1 374 35 35 ILE HD1 H 0.612 0.02 1 375 35 35 ILE HG12 H 1.607 0.002 2 376 35 35 ILE HG13 H 0.128 0.003 2 377 35 35 ILE HG2 H 0.741 0.001 1 378 35 35 ILE C C 177.416 0.02 1 379 35 35 ILE CA C 66.244 0.02 1 380 35 35 ILE CB C 37.946 0.02 1 381 35 35 ILE CD1 C 14.174 0.02 1 382 35 35 ILE CG1 C 28.939 0.02 1 383 35 35 ILE CG2 C 16.999 0.02 1 384 35 35 ILE N N 120.643 0.02 1 385 36 36 GLU H H 8.012 0.001 1 386 36 36 GLU HA H 3.934 0.02 1 387 36 36 GLU HB2 H 2.067 0.001 1 388 36 36 GLU HB3 H 2.082 0.02 1 389 36 36 GLU HG2 H 2.264 0.02 2 390 36 36 GLU HG3 H 2.355 0.02 2 391 36 36 GLU C C 179.743 0.02 1 392 36 36 GLU CA C 59.329 0.02 1 393 36 36 GLU CB C 29.131 0.02 1 394 36 36 GLU CG C 36.010 0.02 1 395 36 36 GLU N N 118.532 0.02 1 396 37 37 LEU H H 7.780 0.02 1 397 37 37 LEU HA H 4.158 0.002 1 398 37 37 LEU HB2 H 1.732 0.001 2 399 37 37 LEU HB3 H 1.731 0.02 2 400 37 37 LEU HD1 H 0.747 0.002 2 401 37 37 LEU HD2 H 0.622 0.02 2 402 37 37 LEU HG H 1.620 0.002 1 403 37 37 LEU C C 179.960 0.02 1 404 37 37 LEU CA C 57.542 0.02 1 405 37 37 LEU CB C 42.026 0.02 1 406 37 37 LEU CD1 C 23.836 0.02 1 407 37 37 LEU CD2 C 25.227 0.02 1 408 37 37 LEU CG C 27.208 0.02 1 409 37 37 LEU N N 120.249 0.02 1 410 38 38 ALA H H 8.826 0.02 1 411 38 38 ALA HA H 3.838 0.02 1 412 38 38 ALA HB H 0.953 0.02 1 413 38 38 ALA C C 179.216 0.02 1 414 38 38 ALA CA C 56.291 0.02 1 415 38 38 ALA CB C 18.926 0.02 1 416 38 38 ALA N N 123.908 0.02 1 417 39 39 LYS H H 8.511 0.02 1 418 39 39 LYS HA H 4.289 0.003 1 419 39 39 LYS HB2 H 1.858 0.02 2 420 39 39 LYS HB3 H 1.801 0.02 2 421 39 39 LYS HD2 H 1.698 0.001 2 422 39 39 LYS HD3 H 1.709 0.02 2 423 39 39 LYS HE2 H 2.980 0.004 2 424 39 39 LYS HE3 H 3.021 0.02 2 425 39 39 LYS HG2 H 1.612 0.005 2 426 39 39 LYS HG3 H 1.468 0.02 2 427 39 39 LYS C C 178.471 0.02 1 428 39 39 LYS CA C 58.138 0.02 1 429 39 39 LYS CB C 32.705 0.02 1 430 39 39 LYS CD C 29.824 0.02 1 431 39 39 LYS CE C 42.139 0.02 1 432 39 39 LYS CG C 26.643 0.02 1 433 39 39 LYS N N 116.835 0.02 1 434 40 40 SER H H 7.844 0.001 1 435 40 40 SER HA H 4.257 0.02 1 436 40 40 SER HB2 H 4.042 0.02 2 437 40 40 SER HB3 H 4.071 0.02 2 438 40 40 SER C C 175.368 0.02 1 439 40 40 SER CA C 60.680 0.02 1 440 40 40 SER CB C 62.801 0.02 1 441 40 40 SER N N 114.479 0.02 1 442 41 41 VAL H H 7.461 0.02 1 443 41 41 VAL HA H 3.949 0.02 1 444 41 41 VAL HB H 2.317 0.02 1 445 41 41 VAL HG1 H 0.935 0.004 1 446 41 41 VAL HG2 H 1.033 0.001 1 447 41 41 VAL C C 175.709 0.02 1 448 41 41 VAL CA C 64.154 0.02 1 449 41 41 VAL CB C 32.332 0.02 1 450 41 41 VAL CG1 C 21.892 0.02 1 451 41 41 VAL CG2 C 22.344 0.02 1 452 41 41 VAL N N 122.008 0.02 1 453 42 42 CYS H H 8.379 0.002 1 454 42 42 CYS HA H 4.652 0.002 1 455 42 42 CYS HB2 H 2.810 0.003 1 456 42 42 CYS HB3 H 2.906 0.002 1 457 42 42 CYS C C 173.599 0.02 1 458 42 42 CYS CA C 57.244 0.02 1 459 42 42 CYS CB C 29.886 0.02 1 460 42 42 CYS N N 121.409 0.02 1 461 43 43 ALA H H 9.171 0.001 1 462 43 43 ALA HA H 4.293 0.02 1 463 43 43 ALA HB H 1.501 0.003 1 464 43 43 ALA C C 179.247 0.02 1 465 43 43 ALA CA C 55.339 0.02 1 466 43 43 ALA CB C 17.873 0.02 1 467 43 43 ALA N N 132.821 0.02 1 468 44 44 GLY H H 8.371 0.02 1 469 44 44 GLY HA2 H 4.346 0.003 1 470 44 44 GLY HA3 H 3.643 0.02 1 471 44 44 GLY C C 174.530 0.02 1 472 44 44 GLY CA C 44.513 0.02 1 473 44 44 GLY N N 105.214 0.02 1 474 45 45 VAL H H 7.502 0.003 1 475 45 45 VAL HA H 3.921 0.001 1 476 45 45 VAL HB H 2.123 0.02 1 477 45 45 VAL HG1 H 0.854 0.02 1 478 45 45 VAL HG2 H 0.372 0.02 1 479 45 45 VAL C C 172.544 0.02 1 480 45 45 VAL CA C 62.069 0.02 1 481 45 45 VAL CB C 31.692 0.02 1 482 45 45 VAL CG1 C 19.627 0.02 1 483 45 45 VAL CG2 C 22.152 0.02 1 484 45 45 VAL N N 122.531 0.02 1 485 46 46 GLU H H 7.645 0.002 1 486 46 46 GLU HA H 4.774 0.02 1 487 46 46 GLU HB2 H 1.708 0.006 2 488 46 46 GLU HB3 H 1.895 0.005 2 489 46 46 GLU HG2 H 2.112 0.02 2 490 46 46 GLU HG3 H 2.298 0.02 2 491 46 46 GLU C C 174.623 0.02 1 492 46 46 GLU CA C 53.849 0.02 1 493 46 46 GLU CB C 33.181 0.02 1 494 46 46 GLU CG C 36.010 0.02 1 495 46 46 GLU N N 125.964 0.02 1 496 47 47 TYR H H 8.188 0.001 1 497 47 47 TYR HA H 5.592 0.02 1 498 47 47 TYR HB2 H 1.845 0.009 2 499 47 47 TYR HB3 H 2.483 0.02 2 500 47 47 TYR HD1 H 6.450 0.02 1 501 47 47 TYR HD2 H 6.450 0.02 1 502 47 47 TYR HE1 H 6.639 0.005 1 503 47 47 TYR HE2 H 6.639 0.005 1 504 47 47 TYR C C 174.344 0.02 1 505 47 47 TYR CA C 55.150 0.02 1 506 47 47 TYR CB C 41.148 0.02 1 507 47 47 TYR CD1 C 132.637 0.02 1 508 47 47 TYR CE1 C 117.625 0.02 1 509 47 47 TYR N N 116.781 0.02 1 510 48 48 ASN H H 8.603 0.003 1 511 48 48 ASN HA H 4.937 0.002 1 512 48 48 ASN HB2 H 2.026 0.002 1 513 48 48 ASN HB3 H 2.711 0.02 1 514 48 48 ASN HD21 H 7.026 0.004 2 515 48 48 ASN HD22 H 6.912 0.004 2 516 48 48 ASN C C 172.668 0.02 1 517 48 48 ASN CA C 50.917 0.02 1 518 48 48 ASN CB C 44.083 0.02 1 519 48 48 ASN N N 118.394 0.02 1 520 48 48 ASN ND2 N 109.317 0.02 1 521 49 49 VAL H H 8.615 0.001 1 522 49 49 VAL HA H 4.787 0.002 1 523 49 49 VAL HB H 1.978 0.02 1 524 49 49 VAL HG1 H 0.985 0.02 2 525 49 49 VAL HG2 H 1.195 0.02 2 526 49 49 VAL C C 175.306 0.02 1 527 49 49 VAL CA C 60.759 0.02 1 528 49 49 VAL CB C 34.968 0.02 1 529 49 49 VAL CG1 C 21.380 0.02 1 530 49 49 VAL CG2 C 21.970 0.02 1 531 49 49 VAL N N 119.972 0.02 1 532 50 50 SER H H 8.649 0.001 1 533 50 50 SER HA H 4.284 0.02 1 534 50 50 SER HB2 H 4.019 0.001 2 535 50 50 SER HB3 H 4.210 0.02 2 536 50 50 SER C C 172.513 0.02 1 537 50 50 SER CA C 58.956 0.02 1 538 50 50 SER CB C 63.849 0.02 1 539 50 50 SER N N 122.312 0.02 1 540 51 51 GLU H H 8.342 0.02 1 541 51 51 GLU HA H 4.063 0.02 1 542 51 51 GLU HB2 H 1.940 0.02 2 543 51 51 GLU HB3 H 1.952 0.02 2 544 51 51 GLU HG2 H 2.292 0.001 2 545 51 51 GLU HG3 H 2.176 0.02 2 546 51 51 GLU C C 176.454 0.02 1 547 51 51 GLU CA C 57.185 0.02 1 548 51 51 GLU CB C 30.158 0.02 1 549 51 51 GLU CG C 36.002 0.02 1 550 51 51 GLU N N 118.742 0.02 1 551 52 52 LEU H H 8.599 0.003 1 552 52 52 LEU HA H 4.820 0.02 1 553 52 52 LEU HB2 H 1.650 0.02 2 554 52 52 LEU HB3 H 1.464 0.02 2 555 52 52 LEU HD1 H 0.889 0.003 2 556 52 52 LEU HD2 H 0.912 0.005 2 557 52 52 LEU HG H 1.664 0.02 1 558 52 52 LEU C C 176.609 0.02 1 559 52 52 LEU CA C 53.670 0.02 1 560 52 52 LEU CB C 44.211 0.02 1 561 52 52 LEU CD1 C 25.168 0.02 1 562 52 52 LEU CD2 C 25.438 0.02 1 563 52 52 LEU CG C 26.770 0.02 1 564 52 52 LEU N N 126.981 0.02 1 565 53 53 THR H H 9.009 0.004 1 566 53 53 THR HA H 4.767 0.02 1 567 53 53 THR HB H 4.593 0.001 1 568 53 53 THR HG2 H 1.152 0.004 1 569 53 53 THR C C 175.492 0.02 1 570 53 53 THR CA C 59.765 0.02 1 571 53 53 THR CB C 71.778 0.02 1 572 53 53 THR CG2 C 21.042 0.02 1 573 53 53 THR N N 115.056 0.02 1 574 54 54 GLU H H 8.883 0.02 1 575 54 54 GLU HA H 4.076 0.002 1 576 54 54 GLU HB2 H 2.165 0.02 2 577 54 54 GLU HB3 H 2.076 0.02 2 578 54 54 GLU HG2 H 2.401 0.02 2 579 54 54 GLU HG3 H 2.419 0.02 2 580 54 54 GLU C C 177.509 0.02 1 581 54 54 GLU CA C 58.912 0.02 1 582 54 54 GLU CB C 29.160 0.02 1 583 54 54 GLU CG C 36.010 0.02 1 584 54 54 GLU N N 118.271 0.02 1 585 55 55 GLU H H 8.096 0.002 1 586 55 55 GLU HA H 4.426 0.02 1 587 55 55 GLU HB2 H 1.826 0.02 2 588 55 55 GLU HB3 H 2.222 0.002 2 589 55 55 GLU HG2 H 2.268 0.02 2 590 55 55 GLU HG3 H 2.262 0.02 2 591 55 55 GLU C C 176.578 0.02 1 592 55 55 GLU CA C 55.875 0.02 1 593 55 55 GLU CB C 29.809 0.02 1 594 55 55 GLU CG C 36.304 0.02 1 595 55 55 GLU N N 115.294 0.02 1 596 56 56 SER H H 7.678 0.002 1 597 56 56 SER HA H 4.193 0.02 1 598 56 56 SER HB2 H 3.812 0.001 2 599 56 56 SER HB3 H 3.960 0.001 2 600 56 56 SER C C 173.506 0.02 1 601 56 56 SER CA C 61.712 0.02 1 602 56 56 SER CB C 64.477 0.02 1 603 56 56 SER N N 118.137 0.02 1 604 57 57 LYS H H 8.659 0.001 1 605 57 57 LYS HA H 4.685 0.02 1 606 57 57 LYS HB2 H 2.351 0.02 2 607 57 57 LYS HB3 H 1.650 0.02 2 608 57 57 LYS HD2 H 1.698 0.02 2 609 57 57 LYS HD3 H 1.635 0.02 2 610 57 57 LYS HE2 H 3.001 0.02 2 611 57 57 LYS HE3 H 3.071 0.02 2 612 57 57 LYS HG2 H 1.389 0.02 2 613 57 57 LYS HG3 H 1.492 0.02 2 614 57 57 LYS C C 174.778 0.02 1 615 57 57 LYS CA C 54.385 0.02 1 616 57 57 LYS CB C 33.658 0.02 1 617 57 57 LYS CD C 28.661 0.02 1 618 57 57 LYS CE C 42.566 0.02 1 619 57 57 LYS CG C 24.740 0.02 1 620 57 57 LYS N N 120.135 0.02 1 621 58 58 GLU H H 7.472 0.02 1 622 58 58 GLU HA H 5.353 0.02 1 623 58 58 GLU HB2 H 1.693 0.02 2 624 58 58 GLU HB3 H 1.935 0.003 2 625 58 58 GLU HG2 H 1.856 0.02 2 626 58 58 GLU HG3 H 2.024 0.02 2 627 58 58 GLU C C 174.313 0.02 1 628 58 58 GLU CA C 53.730 0.02 1 629 58 58 GLU CB C 33.479 0.02 1 630 58 58 GLU CG C 34.970 0.02 1 631 58 58 GLU N N 116.493 0.02 1 632 59 59 LEU H H 8.693 0.004 1 633 59 59 LEU HA H 4.414 0.02 1 634 59 59 LEU HB2 H 1.555 0.02 2 635 59 59 LEU HB3 H 1.565 0.002 2 636 59 59 LEU HD1 H 0.808 0.002 2 637 59 59 LEU HD2 H 0.531 0.02 2 638 59 59 LEU HG H 0.834 0.02 1 639 59 59 LEU C C 174.313 0.02 1 640 59 59 LEU CA C 54.432 0.02 1 641 59 59 LEU CB C 46.241 0.02 1 642 59 59 LEU CD1 C 27.655 0.02 1 643 59 59 LEU CD2 C 25.914 0.02 1 644 59 59 LEU CG C 25.867 0.02 1 645 59 59 LEU N N 121.608 0.02 1 646 60 60 THR H H 8.745 0.02 1 647 60 60 THR HA H 5.323 0.02 1 648 60 60 THR HB H 3.925 0.003 1 649 60 60 THR HG2 H 1.165 0.002 1 650 60 60 THR C C 172.203 0.02 1 651 60 60 THR CA C 61.334 0.02 1 652 60 60 THR CB C 71.330 0.02 1 653 60 60 THR CG2 C 21.188 0.02 1 654 60 60 THR N N 118.936 0.02 1 655 61 61 ALA H H 9.263 0.02 1 656 61 61 ALA HA H 5.178 0.004 1 657 61 61 ALA HB H 0.950 0.003 1 658 61 61 ALA C C 173.537 0.02 1 659 61 61 ALA CA C 49.368 0.02 1 660 61 61 ALA CB C 22.688 0.02 1 661 61 61 ALA N N 128.971 0.02 1 662 62 62 ARG H H 8.298 0.001 1 663 62 62 ARG HA H 5.095 0.002 1 664 62 62 ARG HB2 H 1.316 0.02 2 665 62 62 ARG HB3 H 0.945 0.002 2 666 62 62 ARG HD2 H 2.666 0.02 2 667 62 62 ARG HD3 H 2.680 0.004 2 668 62 62 ARG HG2 H 1.035 0.02 2 669 62 62 ARG HG3 H 1.378 0.002 2 670 62 62 ARG C C 174.034 0.02 1 671 62 62 ARG CA C 54.347 0.02 1 672 62 62 ARG CB C 33.279 0.02 1 673 62 62 ARG CD C 43.354 0.02 1 674 62 62 ARG CG C 26.042 0.02 1 675 62 62 ARG N N 122.768 0.02 1 676 63 63 PHE H H 9.361 0.02 1 677 63 63 PHE HA H 4.698 0.007 1 678 63 63 PHE HB2 H 2.682 0.02 2 679 63 63 PHE HB3 H 1.941 0.008 2 680 63 63 PHE HD1 H 6.877 0.003 1 681 63 63 PHE HD2 H 6.877 0.003 1 682 63 63 PHE HE1 H 6.705 0.02 1 683 63 63 PHE HE2 H 6.705 0.02 1 684 63 63 PHE HZ H 6.591 0.02 1 685 63 63 PHE C C 173.165 0.02 1 686 63 63 PHE CA C 56.497 0.02 1 687 63 63 PHE CB C 42.560 0.02 1 688 63 63 PHE CD1 C 132.101 0.02 1 689 63 63 PHE CE1 C 130.132 0.02 1 690 63 63 PHE CZ C 127.360 0.02 1 691 63 63 PHE N N 123.001 0.02 1 692 64 64 LYS H H 9.243 0.02 1 693 64 64 LYS HA H 4.651 0.001 1 694 64 64 LYS HB2 H 1.377 0.02 2 695 64 64 LYS HB3 H 1.683 0.001 2 696 64 64 LYS HD2 H 1.621 0.001 2 697 64 64 LYS HD3 H 1.482 0.002 2 698 64 64 LYS HE2 H 2.906 0.001 2 699 64 64 LYS HE3 H 2.906 0.02 2 700 64 64 LYS HG2 H 1.215 0.002 2 701 64 64 LYS HG3 H 1.304 0.02 2 702 64 64 LYS C C 174.685 0.02 1 703 64 64 LYS CA C 55.076 0.02 1 704 64 64 LYS CB C 34.904 0.02 1 705 64 64 LYS CD C 29.606 0.02 1 706 64 64 LYS CE C 41.780 0.02 1 707 64 64 LYS CG C 24.567 0.02 1 708 64 64 LYS N N 122.768 0.02 1 709 65 65 PHE H H 8.657 0.02 1 710 65 65 PHE HA H 4.431 0.002 1 711 65 65 PHE HB2 H 2.867 0.001 2 712 65 65 PHE HB3 H 4.000 0.02 2 713 65 65 PHE HD1 H 7.214 0.02 1 714 65 65 PHE HD2 H 7.214 0.02 1 715 65 65 PHE HE1 H 6.956 0.02 1 716 65 65 PHE HE2 H 6.956 0.02 1 717 65 65 PHE HZ H 5.456 0.003 1 718 65 65 PHE C C 173.382 0.02 1 719 65 65 PHE CA C 58.410 0.02 1 720 65 65 PHE CB C 39.495 0.02 1 721 65 65 PHE CD1 C 131.617 0.02 1 722 65 65 PHE CE1 C 130.315 0.02 1 723 65 65 PHE CZ C 128.286 0.02 1 724 65 65 PHE N N 128.274 0.02 1 725 66 66 GLU H H 8.347 0.001 1 726 66 66 GLU HA H 4.197 0.02 1 727 66 66 GLU HB2 H 2.158 0.02 2 728 66 66 GLU HB3 H 2.451 0.02 2 729 66 66 GLU HG2 H 2.357 0.02 2 730 66 66 GLU HG3 H 2.271 0.02 2 731 66 66 GLU C C 177.819 0.02 1 732 66 66 GLU CA C 59.270 0.02 1 733 66 66 GLU CB C 30.054 0.02 1 734 66 66 GLU CG C 37.079 0.02 1 735 66 66 GLU N N 118.575 0.02 1 736 67 67 VAL H H 7.865 0.003 1 737 67 67 VAL HA H 4.863 0.002 1 738 67 67 VAL HB H 2.491 0.001 1 739 67 67 VAL HG1 H 1.013 0.003 2 740 67 67 VAL HG2 H 0.937 0.001 2 741 67 67 VAL C C 177.354 0.02 1 742 67 67 VAL CA C 58.852 0.02 1 743 67 67 VAL CB C 36.040 0.02 1 744 67 67 VAL CG1 C 22.208 0.02 1 745 67 67 VAL CG2 C 18.925 0.02 1 746 67 67 VAL N N 108.666 0.02 1 747 68 68 SER H H 9.287 0.02 1 748 68 68 SER HA H 4.061 0.002 1 749 68 68 SER HB2 H 3.947 0.001 2 750 68 68 SER HB3 H 3.845 0.02 2 751 68 68 SER C C 176.857 0.02 1 752 68 68 SER CA C 61.812 0.02 1 753 68 68 SER CB C 62.291 0.02 1 754 68 68 SER N N 120.620 0.02 1 755 69 69 ALA H H 8.505 0.004 1 756 69 69 ALA HA H 4.048 0.002 1 757 69 69 ALA HB H 1.439 0.002 1 758 69 69 ALA C C 180.457 0.02 1 759 69 69 ALA CA C 55.458 0.02 1 760 69 69 ALA CB C 18.521 0.02 1 761 69 69 ALA N N 122.008 0.02 1 762 70 70 GLU H H 7.010 0.001 1 763 70 70 GLU HA H 3.688 0.002 1 764 70 70 GLU HB2 H 2.723 0.001 2 765 70 70 GLU HB3 H 1.656 0.003 2 766 70 70 GLU HG2 H 2.280 0.002 2 767 70 70 GLU HG3 H 2.380 0.004 2 768 70 70 GLU C C 176.764 0.02 1 769 70 70 GLU CA C 57.629 0.02 1 770 70 70 GLU CB C 29.637 0.02 1 771 70 70 GLU CG C 35.632 0.02 1 772 70 70 GLU N N 114.476 0.02 1 773 71 71 LYS H H 6.596 0.001 1 774 71 71 LYS HA H 3.115 0.02 1 775 71 71 LYS HB2 H 1.775 0.003 2 776 71 71 LYS HB3 H 2.258 0.004 2 777 71 71 LYS HD2 H 1.610 0.02 2 778 71 71 LYS HD3 H 1.696 0.003 2 779 71 71 LYS HE2 H 3.035 0.001 2 780 71 71 LYS HE3 H 2.994 0.001 2 781 71 71 LYS HG2 H 1.333 0.003 2 782 71 71 LYS HG3 H 1.493 0.004 2 783 71 71 LYS C C 178.099 0.02 1 784 71 71 LYS CA C 59.546 0.02 1 785 71 71 LYS CB C 32.262 0.02 1 786 71 71 LYS CD C 29.488 0.02 1 787 71 71 LYS CE C 42.545 0.02 1 788 71 71 LYS CG C 24.688 0.02 1 789 71 71 LYS N N 119.687 0.02 1 790 72 72 LEU H H 7.819 0.02 1 791 72 72 LEU HA H 4.104 0.001 1 792 72 72 LEU HB2 H 1.806 0.001 1 793 72 72 LEU HB3 H 1.571 0.02 1 794 72 72 LEU HD1 H 0.913 0.002 2 795 72 72 LEU HD2 H 0.909 0.003 2 796 72 72 LEU HG H 1.742 0.02 1 797 72 72 LEU C C 179.898 0.02 1 798 72 72 LEU CA C 57.983 0.02 1 799 72 72 LEU CB C 41.431 0.02 1 800 72 72 LEU CD1 C 24.944 0.02 1 801 72 72 LEU CD2 C 23.095 0.02 1 802 72 72 LEU CG C 26.770 0.02 1 803 72 72 LEU N N 118.032 0.02 1 804 73 73 ILE H H 7.570 0.002 1 805 73 73 ILE HA H 3.742 0.001 1 806 73 73 ILE HB H 1.832 0.005 1 807 73 73 ILE HD1 H 0.844 0.003 1 808 73 73 ILE HG12 H 1.711 0.02 2 809 73 73 ILE HG13 H 1.182 0.02 2 810 73 73 ILE HG2 H 0.946 0.005 1 811 73 73 ILE C C 177.912 0.02 1 812 73 73 ILE CA C 64.557 0.02 1 813 73 73 ILE CB C 37.589 0.02 1 814 73 73 ILE CD1 C 12.662 0.02 1 815 73 73 ILE CG1 C 29.009 0.02 1 816 73 73 ILE CG2 C 18.093 0.02 1 817 73 73 ILE N N 120.190 0.02 1 818 74 74 PHE H H 8.258 0.02 1 819 74 74 PHE HA H 3.899 0.002 1 820 74 74 PHE HB2 H 2.588 0.001 2 821 74 74 PHE HB3 H 2.826 0.02 2 822 74 74 PHE HD1 H 6.865 0.02 1 823 74 74 PHE HD2 H 6.865 0.02 1 824 74 74 PHE HE1 H 7.057 0.02 1 825 74 74 PHE HE2 H 7.057 0.02 1 826 74 74 PHE HZ H 6.503 0.02 1 827 74 74 PHE C C 177.106 0.02 1 828 74 74 PHE CA C 61.619 0.02 1 829 74 74 PHE CB C 39.710 0.02 1 830 74 74 PHE CD1 C 131.095 0.02 1 831 74 74 PHE CE1 C 131.001 0.02 1 832 74 74 PHE CZ C 129.531 0.02 1 833 74 74 PHE N N 120.230 0.02 1 834 75 75 GLU H H 8.540 0.02 1 835 75 75 GLU HA H 3.713 0.002 1 836 75 75 GLU HB2 H 2.230 0.02 2 837 75 75 GLU HB3 H 1.999 0.001 2 838 75 75 GLU HG2 H 2.704 0.002 2 839 75 75 GLU HG3 H 2.224 0.001 2 840 75 75 GLU C C 179.371 0.02 1 841 75 75 GLU CA C 59.963 0.02 1 842 75 75 GLU CB C 29.280 0.02 1 843 75 75 GLU CG C 37.555 0.02 1 844 75 75 GLU N N 118.356 0.02 1 845 76 76 LEU H H 7.899 0.002 1 846 76 76 LEU HA H 4.048 0.002 1 847 76 76 LEU HB2 H 1.727 0.02 2 848 76 76 LEU HB3 H 1.867 0.02 2 849 76 76 LEU HD1 H 0.892 0.001 1 850 76 76 LEU HD2 H 0.871 0.02 1 851 76 76 LEU HG H 1.725 0.02 1 852 76 76 LEU C C 180.488 0.02 1 853 76 76 LEU CA C 58.257 0.02 1 854 76 76 LEU CB C 41.648 0.02 1 855 76 76 LEU CD1 C 24.730 0.02 1 856 76 76 LEU CD2 C 23.887 0.02 1 857 76 76 LEU CG C 26.770 0.02 1 858 76 76 LEU N N 120.628 0.02 1 859 77 77 LYS H H 8.389 0.02 1 860 77 77 LYS HA H 4.048 0.001 1 861 77 77 LYS HB2 H 1.814 0.004 2 862 77 77 LYS HB3 H 1.774 0.002 2 863 77 77 LYS HD2 H 1.525 0.017 2 864 77 77 LYS HD3 H 1.445 0.001 2 865 77 77 LYS HE2 H 2.899 0.001 2 866 77 77 LYS HE3 H 2.799 0.001 2 867 77 77 LYS HG2 H 1.447 0.002 1 868 77 77 LYS HG3 H 1.642 0.003 1 869 77 77 LYS C C 179.712 0.02 1 870 77 77 LYS CA C 59.210 0.02 1 871 77 77 LYS CB C 32.854 0.02 1 872 77 77 LYS CD C 29.305 0.02 1 873 77 77 LYS CE C 41.896 0.02 1 874 77 77 LYS CG C 26.136 0.02 1 875 77 77 LYS N N 119.393 0.02 1 876 78 78 THR H H 8.288 0.004 1 877 78 78 THR HA H 3.692 0.002 1 878 78 78 THR HB H 4.160 0.001 1 879 78 78 THR HG2 H 0.525 0.002 1 880 78 78 THR C C 176.950 0.02 1 881 78 78 THR CA C 64.571 0.02 1 882 78 78 THR CB C 69.157 0.02 1 883 78 78 THR CG2 C 22.400 0.02 1 884 78 78 THR N N 110.842 0.02 1 885 79 79 ARG H H 7.534 0.003 1 886 79 79 ARG HA H 4.146 0.02 1 887 79 79 ARG HB2 H 1.964 0.02 1 888 79 79 ARG HB3 H 1.936 0.02 1 889 79 79 ARG HD2 H 3.232 0.02 2 890 79 79 ARG HD3 H 3.183 0.02 2 891 79 79 ARG HG2 H 1.735 0.02 2 892 79 79 ARG HG3 H 1.909 0.02 2 893 79 79 ARG C C 178.316 0.02 1 894 79 79 ARG CA C 58.912 0.02 1 895 79 79 ARG CB C 29.759 0.02 1 896 79 79 ARG CD C 43.480 0.02 1 897 79 79 ARG CG C 27.310 0.02 1 898 79 79 ARG N N 122.163 0.02 1 899 80 80 SER H H 7.633 0.002 1 900 80 80 SER HA H 4.325 0.003 1 901 80 80 SER HB2 H 3.932 0.003 2 902 80 80 SER HB3 H 3.924 0.02 2 903 80 80 SER C C 175.368 0.02 1 904 80 80 SER CA C 59.925 0.02 1 905 80 80 SER CB C 62.933 0.02 1 906 80 80 SER N N 112.707 0.02 1 907 81 81 LEU H H 7.394 0.002 1 908 81 81 LEU HA H 4.169 0.02 1 909 81 81 LEU HB2 H 1.466 0.02 2 910 81 81 LEU HB3 H 1.587 0.002 2 911 81 81 LEU HD1 H 0.393 0.002 2 912 81 81 LEU HD2 H 0.549 0.02 2 913 81 81 LEU HG H 1.449 0.002 1 914 81 81 LEU C C 177.881 0.02 1 915 81 81 LEU CA C 56.112 0.02 1 916 81 81 LEU CB C 41.937 0.02 1 917 81 81 LEU CD1 C 24.688 0.02 1 918 81 81 LEU CD2 C 23.334 0.02 1 919 81 81 LEU CG C 26.770 0.02 1 920 81 81 LEU N N 122.064 0.02 1 921 82 82 ALA H H 7.868 0.02 1 922 82 82 ALA HA H 4.247 0.02 1 923 82 82 ALA HB H 1.485 0.02 1 924 82 82 ALA C C 178.502 0.02 1 925 82 82 ALA CA C 53.313 0.02 1 926 82 82 ALA CB C 18.588 0.02 1 927 82 82 ALA N N 122.282 0.02 1 928 83 83 ARG H H 8.003 0.02 1 929 83 83 ARG HA H 4.310 0.02 1 930 83 83 ARG HB2 H 1.863 0.02 2 931 83 83 ARG HB3 H 1.922 0.002 2 932 83 83 ARG HD2 H 3.228 0.001 2 933 83 83 ARG HD3 H 3.233 0.02 2 934 83 83 ARG HG2 H 1.716 0.02 2 935 83 83 ARG HG3 H 1.698 0.02 2 936 83 83 ARG C C 176.857 0.02 1 937 83 83 ARG CA C 56.584 0.02 1 938 83 83 ARG CB C 30.516 0.02 1 939 83 83 ARG CD C 43.357 0.02 1 940 83 83 ARG CG C 27.240 0.02 1 941 83 83 ARG N N 118.594 0.02 1 942 84 84 LEU H H 8.031 0.02 1 943 84 84 LEU HA H 4.268 0.02 1 944 84 84 LEU HB2 H 1.697 0.02 2 945 84 84 LEU HB3 H 1.573 0.02 2 946 84 84 LEU HD1 H 0.905 0.02 2 947 84 84 LEU HD2 H 0.847 0.02 2 948 84 84 LEU HG H 1.637 0.02 1 949 84 84 LEU C C 177.540 0.02 1 950 84 84 LEU CA C 55.410 0.02 1 951 84 84 LEU CB C 42.034 0.02 1 952 84 84 LEU CD1 C 24.989 0.02 1 953 84 84 LEU CD2 C 23.240 0.02 1 954 84 84 LEU CG C 26.770 0.02 1 955 84 84 LEU N N 121.608 0.02 1 956 85 85 GLU H H 8.196 0.02 1 957 85 85 GLU HA H 4.190 0.02 1 958 85 85 GLU HB2 H 1.937 0.02 2 959 85 85 GLU HB3 H 1.940 0.02 2 960 85 85 GLU HG2 H 2.204 0.02 2 961 85 85 GLU HG3 H 2.283 0.02 2 962 85 85 GLU C C 176.361 0.02 1 963 85 85 GLU CA C 56.436 0.02 1 964 85 85 GLU CB C 29.941 0.02 1 965 85 85 GLU CG C 35.918 0.02 1 966 85 85 GLU N N 120.467 0.02 1 967 86 86 HIS H H 8.339 0.02 1 968 86 86 HIS HA H 4.599 0.02 1 969 86 86 HIS HB2 H 3.119 0.02 2 970 86 86 HIS HB3 H 3.042 0.02 2 971 86 86 HIS HD2 H 7.109 0.02 1 972 86 86 HIS HE1 H 8.080 0.02 1 973 86 86 HIS CA C 55.483 0.02 1 974 86 86 HIS CB C 29.532 0.02 1 975 86 86 HIS CD2 C 119.648 0.02 1 976 86 86 HIS N N 118.936 0.02 1 stop_ save_