data_7260 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the YjcQ protein from Bacillus subtilis. Northeast Structural Genomics target SR346. (CASP Target) ; _BMRB_accession_number 7260 _BMRB_flat_file_name bmr7260.str _Entry_type original _Submission_date 2006-08-10 _Accession_date 2006-08-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rossi P. . . 2 Cort J. R. . 3 Ho C. K. . 4 Janjua H. . . 5 Cunningham K. . . 6 Ma L.-C. . . 7 Xiao R. . . 8 Liu J. . . 9 Baran M. . . 10 Swapna G. V.T. . 11 Acton T. B. . 12 Rost B. . . 13 Kennedy M. A. . 14 Montelione G. T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 479 "13C chemical shifts" 368 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-01 original author . stop_ _Original_release_date 2007-02-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of the YjcQ protein from Bacillus subtilis. Northeast Structural Genomics target SR346. (CASP Target) ; _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 Cort J. R. . 3 Ho C. K. . 4 Janjua H. . . 5 Cunningham K. . . 6 Ma L.-C. . . 7 Xiao R. . . 8 Liu J. . . 9 Baran M. . . 10 Swapna G. V.T. . 11 Acton T. B. . 12 Rost B. . . 13 Kennedy M. A. . 14 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 Consortium' 'Protein Structure Initiative' PSI-2 SR346 stop_ save_ ################################## # Molecular system description # ################################## save_system_YjcQ_protein _Saveframe_category molecular_system _Mol_system_name 'YjcQ protein' _Abbreviation_common 'YjcQ protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'YjcQ protein' $YjcQ_protein 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_YjcQ_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'YjcQ protein' _Abbreviation_common 'YjcQ protein' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; MNKDKLRYAILKEIFEGNTP LSENDIGVTEDQFDDAVNFL KREGYIIGVHYSDDRPHLYK LGPELTEKGENYLKENGTWS KAYKTIKEIKDWIKLEHHHH HH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 LYS 4 ASP 5 LYS 6 LEU 7 ARG 8 TYR 9 ALA 10 ILE 11 LEU 12 LYS 13 GLU 14 ILE 15 PHE 16 GLU 17 GLY 18 ASN 19 THR 20 PRO 21 LEU 22 SER 23 GLU 24 ASN 25 ASP 26 ILE 27 GLY 28 VAL 29 THR 30 GLU 31 ASP 32 GLN 33 PHE 34 ASP 35 ASP 36 ALA 37 VAL 38 ASN 39 PHE 40 LEU 41 LYS 42 ARG 43 GLU 44 GLY 45 TYR 46 ILE 47 ILE 48 GLY 49 VAL 50 HIS 51 TYR 52 SER 53 ASP 54 ASP 55 ARG 56 PRO 57 HIS 58 LEU 59 TYR 60 LYS 61 LEU 62 GLY 63 PRO 64 GLU 65 LEU 66 THR 67 GLU 68 LYS 69 GLY 70 GLU 71 ASN 72 TYR 73 LEU 74 LYS 75 GLU 76 ASN 77 GLY 78 THR 79 TRP 80 SER 81 LYS 82 ALA 83 TYR 84 LYS 85 THR 86 ILE 87 LYS 88 GLU 89 ILE 90 LYS 91 ASP 92 TRP 93 ILE 94 LYS 95 LEU 96 GLU 97 HIS 98 HIS 99 HIS 100 HIS 101 HIS 102 HIS 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 2HGC "Solution Nmr Structure Of The Yjcq Protein From Bacillus Subtilis. Northeast Structural Genomics Target Sr346" 100.00 102 100.00 100.00 3.12e-67 DBJ BAM50120 "hypothetical protein BEST7613_1189 [Bacillus subtilis BEST7613]" 92.16 94 100.00 100.00 7.54e-61 DBJ BAM57388 "hypothetical protein BEST7003_1187 [Bacillus subtilis BEST7003]" 92.16 94 100.00 100.00 7.54e-61 EMBL CAB13052 "conserved hypothetical protein [Bacillus subtilis subsp. subtilis str. 168]" 92.16 94 100.00 100.00 7.54e-61 EMBL CEI56338 "YjcQ protein [Bacillus subtilis]" 92.16 94 100.00 100.00 7.54e-61 EMBL CEJ76761 "YjcQ protein [Bacillus sp.]" 92.16 94 100.00 100.00 7.54e-61 GB AFQ57114 "YjcQ [Bacillus subtilis QB928]" 92.16 99 100.00 100.00 6.97e-61 GB AGG60550 "YjcQ [Bacillus subtilis subsp. subtilis 6051-HGW]" 92.16 94 100.00 100.00 7.54e-61 GB AHA77184 "Uncharacterized protein yjcQ [Bacillus subtilis PY79]" 92.16 94 100.00 100.00 7.54e-61 GB AIC39588 "hypothetical protein BSUA_01302 [Bacillus subtilis subsp. subtilis str. JH642 substr. AG174]" 92.16 94 100.00 100.00 7.54e-61 GB AIC43820 "yjcQ [Bacillus subtilis subsp. subtilis str. AG1839]" 92.16 94 100.00 100.00 7.54e-61 REF NP_389077 "hypothetical protein BSU11950 [Bacillus subtilis subsp. subtilis str. 168]" 92.16 94 100.00 100.00 7.54e-61 REF WP_003245536 "hypothetical protein [Bacillus subtilis]" 92.16 94 100.00 100.00 7.54e-61 REF WP_014906298 "hypothetical protein [Bacillus subtilis]" 92.16 99 100.00 100.00 6.97e-61 REF WP_024572461 "hypothetical protein [Bacillus subtilis]" 92.16 94 98.94 98.94 7.12e-60 REF WP_026699368 "hypothetical protein [Bacillus licheniformis]" 92.16 94 98.94 100.00 3.51e-60 SP O31639 "RecName: Full=Uncharacterized protein YjcQ [Bacillus subtilis subsp. subtilis str. 168]" 92.16 94 100.00 100.00 7.54e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $YjcQ_protein 'Bacillus subtilis' 1423 Eubacteria . 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 $YjcQ_protein 'recombinant technology' 'E. coli' Escherichia 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 $YjcQ_protein 0.85 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 $YjcQ_protein 0.77 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_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Task collection stop_ _Details 'Bruker Biospin' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.2 loop_ _Task 'structure solution' stop_ _Details Gunthert save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 2.11.2 loop_ _Task refinement stop_ _Details Clore save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2005 loop_ _Task processing stop_ _Details Delaglio save_ save_sparky _Saveframe_category software _Name SPARKY _Version 3.11 loop_ _Task 'data analysis' stop_ _Details 'Goddard & Kneller' save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.2.1 loop_ _Task 'data analysis' stop_ _Details 'Zimmerman, Moseley, Montelione' save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version 2.1.1 loop_ _Task 'structure solution' stop_ _Details 'Huang, Montelione' save_ save_Hyper _Saveframe_category software _Name HYPER _Version 2.1 loop_ _Task 'structure solution' stop_ _Details 'Tejero, Montelione' save_ save_PDBstat _Saveframe_category software _Name PDBStat _Version 4.1 loop_ _Task 'data analysis' stop_ _Details 'Tejero, Montelione' save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Task refinement stop_ _Details 'Bhattacharya, Montelione' save_ save_Procheck_NMR _Saveframe_category software _Name 'Procheck NMR' _Version 3.51 loop_ _Task refinement stop_ _Details 'Laskowski, MacArthur' save_ save_MolProbity _Saveframe_category software _Name MolProbity _Version 3.01 loop_ _Task refinement stop_ _Details 'Lovell, Richardson et. al.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_HcCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name HcCH-TOCSY _Sample_label . save_ save_HcCH-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name HcCH-COSY _Sample_label . save_ save_CccoNH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name CccoNH-TOCSY _Sample_label . save_ save_3D-HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNCACB _Sample_label . save_ save_HNcoCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNcoCACB _Sample_label . save_ save_HBHAcoNH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HBHAcoNH _Sample_label . save_ save_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_13C_HSQC_noct_Stereospecific_VL_Me_assign._10 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC noct Stereospecific VL Me assign.' _Sample_label . save_ save_Het-NOE_11 _Saveframe_category NMR_applied_experiment _Experiment_name Het-NOE _Sample_label . save_ save_T1/T1rho_12 _Saveframe_category NMR_applied_experiment _Experiment_name T1/T1rho _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HcCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HcCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CccoNH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNcoCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HBHAcoNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC noct Stereospecific VL Me assign.' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name Het-NOE _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name T1/T1rho _BMRB_pulse_sequence_accession_number . _Details . 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' 0.1 . M 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 DSS C 13 'methyl protons' ppm 0.00 external indirect cylindrical external parallel 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical external parallel 1.0 DSS N 15 'methyl protons' ppm 0.00 external indirect cylindrical external parallel 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_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 'YjcQ 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 . 2 ASN HD21 H 7.649 0.02 2 2 . 2 ASN HD22 H 7.336 0.02 2 3 . 2 ASN ND2 N 113.404 0.2 1 4 . 4 ASP HB2 H 2.46 0.02 2 5 . 4 ASP HB3 H 2.68 0.02 2 6 . 4 ASP HA H 3.656 0.02 1 7 . 4 ASP CB C 44.65 0.2 1 8 . 6 LEU HA H 4.033 0.02 1 9 . 6 LEU HB2 H 1.864 0.02 2 10 . 6 LEU HB3 H 1.397 0.02 2 11 . 6 LEU HG H 1.383 0.02 1 12 . 6 LEU HD1 H 0.972 0.02 1 13 . 6 LEU HD2 H 0.873 0.02 1 14 . 6 LEU C C 177.500 0.2 1 15 . 6 LEU CA C 58.351 0.2 1 16 . 6 LEU CB C 41.157 0.2 1 17 . 6 LEU CG C 27.294 0.2 1 18 . 6 LEU CD1 C 24.236 0.2 1 19 . 6 LEU CD2 C 27.140 0.2 1 20 . 7 ARG H H 8.060 0.02 1 21 . 7 ARG HA H 3.650 0.02 1 22 . 7 ARG HB2 H 1.917 0.02 2 23 . 7 ARG HB3 H 1.719 0.02 2 24 . 7 ARG HE H 6.647 0.02 1 25 . 7 ARG C C 177.056 0.2 1 26 . 7 ARG CA C 60.688 0.2 1 27 . 7 ARG CB C 30.318 0.2 1 28 . 7 ARG N N 116.516 0.2 1 29 . 7 ARG NE N 81.970 0.2 1 30 . 8 TYR H H 7.967 0.02 1 31 . 8 TYR HA H 3.955 0.02 1 32 . 8 TYR HB2 H 3.492 0.02 1 33 . 8 TYR HB3 H 3.492 0.02 1 34 . 8 TYR CA C 62.79 0.2 1 35 . 8 TYR CB C 39.05 0.2 1 36 . 8 TYR HD1 H 7.072 0.02 1 37 . 8 TYR HD2 H 7.072 0.02 1 38 . 8 TYR HE1 H 6.672 0.02 1 39 . 8 TYR HE2 H 6.672 0.02 1 40 . 8 TYR C C 175.657 0.2 1 41 . 8 TYR CD1 C 132.8 0.2 1 42 . 8 TYR CD2 C 132.8 0.2 1 43 . 8 TYR CE1 C 118.8 0.2 1 44 . 8 TYR CE2 C 118.8 0.2 1 45 . 8 TYR N N 116.988 0.2 1 46 . 9 ALA H H 8.702 0.02 1 47 . 9 ALA HA H 4.227 0.02 1 48 . 9 ALA HB H 1.605 0.02 1 49 . 9 ALA C C 179.591 0.2 1 50 . 9 ALA CA C 55.095 0.2 1 51 . 9 ALA CB C 18.375 0.2 1 52 . 9 ALA N N 120.186 0.2 1 53 . 10 ILE H H 7.931 0.02 1 54 . 10 ILE HA H 3.309 0.02 1 55 . 10 ILE HB H 1.564 0.02 1 56 . 10 ILE HG12 H 1.775 0.02 2 57 . 10 ILE HG13 H 0.662 0.02 2 58 . 10 ILE HG2 H 0.518 0.02 1 59 . 10 ILE HD1 H 0.421 0.02 1 60 . 10 ILE C C 176.968 0.2 1 61 . 10 ILE CA C 66.181 0.2 1 62 . 10 ILE CB C 38.230 0.2 1 63 . 10 ILE CG1 C 29.956 0.2 1 64 . 10 ILE CG2 C 17.433 0.2 1 65 . 10 ILE CD1 C 15.073 0.2 1 66 . 10 ILE N N 115.865 0.2 1 67 . 11 LEU H H 7.591 0.02 1 68 . 11 LEU HA H 3.758 0.02 1 69 . 11 LEU HB2 H 1.891 0.02 2 70 . 11 LEU HB3 H 1.368 0.02 2 71 . 11 LEU HG H 1.673 0.02 1 72 . 11 LEU HD2 H 0.744 0.02 1 73 . 11 LEU HD1 H 0.653 0.02 1 74 . 11 LEU C C 178.066 0.2 1 75 . 11 LEU CA C 58.124 0.2 1 76 . 11 LEU CB C 42.337 0.2 1 77 . 11 LEU CG C 25.957 0.2 1 78 . 11 LEU CD2 C 26.066 0.2 1 79 . 11 LEU CD1 C 26.739 0.2 1 80 . 11 LEU N N 117.792 0.2 1 81 . 12 LYS H H 8.819 0.02 1 82 . 12 LYS HA H 3.709 0.02 1 83 . 12 LYS HB2 H 1.982 0.02 2 84 . 12 LYS HB3 H 1.276 0.02 2 85 . 12 LYS HE2 H 2.924 0.02 2 86 . 12 LYS HE3 H 2.918 0.02 2 87 . 12 LYS C C 178.393 0.2 1 88 . 12 LYS CA C 59.952 0.2 1 89 . 12 LYS CB C 32.399 0.2 1 90 . 12 LYS CE C 42.610 0.2 1 91 . 12 LYS N N 120.225 0.2 1 92 . 13 GLU H H 8.364 0.02 1 93 . 13 GLU HA H 4.147 0.02 1 94 . 13 GLU HB2 H 2.217 0.02 2 95 . 13 GLU HB3 H 2.011 0.02 2 96 . 13 GLU C C 179.803 0.2 1 97 . 13 GLU CA C 58.886 0.2 1 98 . 13 GLU CB C 29.419 0.2 1 99 . 13 GLU CG C 35.030 0.2 1 100 . 13 GLU N N 116.451 0.2 1 101 . 14 ILE H H 8.148 0.02 1 102 . 14 ILE HA H 3.456 0.02 1 103 . 14 ILE HB H 1.865 0.02 1 104 . 14 ILE HG12 H 1.949 0.02 2 105 . 14 ILE HG13 H 0.587 0.02 2 106 . 14 ILE HG2 H 0.703 0.02 1 107 . 14 ILE HD1 H 0.711 0.02 1 108 . 14 ILE C C 180.068 0.2 1 109 . 14 ILE CA C 66.127 0.2 1 110 . 14 ILE CB C 37.939 0.2 1 111 . 14 ILE CG1 C 28.301 0.2 1 112 . 14 ILE CG2 C 17.525 0.2 1 113 . 14 ILE CD1 C 15.358 0.2 1 114 . 14 ILE N N 118.142 0.2 1 115 . 15 PHE H H 8.844 0.02 1 116 . 15 PHE HA H 4.288 0.02 1 117 . 15 PHE HB2 H 3.293 0.02 1 118 . 15 PHE HB3 H 3.293 0.02 1 119 . 15 PHE HD1 H 7.239 0.02 2 120 . 15 PHE HD2 H 7.235 0.02 2 121 . 15 PHE HE1 H 7.292 0.02 2 122 . 15 PHE HE2 H 7.290 0.02 2 123 . 15 PHE HZ H 7.203 0.02 1 124 . 15 PHE C C 177.675 0.2 1 125 . 15 PHE CA C 61.119 0.2 1 126 . 15 PHE CB C 39.588 0.2 1 127 . 15 PHE CD1 C 131.953 0.2 2 128 . 15 PHE CD2 C 131.955 0.2 2 129 . 15 PHE CE1 C 131.326 0.2 2 130 . 15 PHE CE2 C 131.320 0.2 2 131 . 15 PHE CZ C 129.879 0.2 1 132 . 15 PHE N N 124.080 0.2 1 133 . 16 GLU H H 8.200 0.02 1 134 . 16 GLU HA H 3.989 0.02 1 135 . 16 GLU HB2 H 2.244 0.02 2 136 . 16 GLU HB3 H 1.988 0.02 2 137 . 16 GLU HG2 H 2.723 0.02 2 138 . 16 GLU HG3 H 2.392 0.02 2 139 . 16 GLU C C 176.421 0.2 1 140 . 16 GLU CA C 56.713 0.2 1 141 . 16 GLU CB C 29.634 0.2 1 142 . 16 GLU CG C 36.606 0.2 1 143 . 16 GLU N N 115.138 0.2 1 144 . 17 GLY H H 7.994 0.02 1 145 . 17 GLY HA2 H 4.133 0.02 2 146 . 17 GLY HA3 H 3.928 0.02 2 147 . 17 GLY C C 175.289 0.2 1 148 . 17 GLY CA C 45.783 0.2 1 149 . 17 GLY N N 108.286 0.2 1 150 . 18 ASN H H 8.568 0.02 1 151 . 18 ASN HA H 5.008 0.02 1 152 . 18 ASN HB2 H 3.072 0.02 2 153 . 18 ASN HB3 H 2.745 0.02 2 154 . 18 ASN HD21 H 8.442 0.02 2 155 . 18 ASN HD22 H 6.650 0.02 2 156 . 18 ASN C C 173.300 0.2 1 157 . 18 ASN CA C 52.001 0.2 1 158 . 18 ASN CB C 36.901 0.2 1 159 . 18 ASN N N 122.387 0.2 1 160 . 18 ASN ND2 N 113.825 0.2 1 161 . 19 THR H H 7.346 0.02 1 162 . 19 THR HA H 4.112 0.02 1 163 . 19 THR HB H 4.306 0.02 1 164 . 19 THR HG1 H 5.60 0.02 1 165 . 19 THR HG2 H 0.977 0.02 1 166 . 19 THR CA C 58.451 0.2 1 167 . 19 THR CB C 67.222 0.2 1 168 . 19 THR CG2 C 23.327 0.2 1 169 . 19 THR N N 106.872 0.2 1 170 . 20 PRO HA H 4.422 0.02 1 171 . 20 PRO HB2 H 2.534 0.02 2 172 . 20 PRO HB3 H 2.292 0.02 2 173 . 20 PRO HG2 H 1.921 0.02 2 174 . 20 PRO HG3 H 1.909 0.02 2 175 . 20 PRO HD2 H 3.330 0.02 2 176 . 20 PRO HD3 H 3.753 0.02 2 177 . 20 PRO C C 174.174 0.2 1 178 . 20 PRO CA C 62.198 0.2 1 179 . 20 PRO CB C 36.335 0.2 1 180 . 20 PRO CG C 24.348 0.2 1 181 . 20 PRO CD C 51.638 0.2 1 182 . 21 LEU H H 7.693 0.02 1 183 . 21 LEU HA H 4.979 0.02 1 184 . 21 LEU HB2 H 1.722 0.02 2 185 . 21 LEU HB3 H 1.692 0.02 2 186 . 21 LEU HG H 1.662 0.02 1 187 . 21 LEU HD1 H 1.055 0.02 1 188 . 21 LEU HD2 H 0.917 0.02 1 189 . 21 LEU C C 174.105 0.2 1 190 . 21 LEU CA C 54.128 0.2 1 191 . 21 LEU CB C 46.792 0.2 1 192 . 21 LEU CG C 27.557 0.2 1 193 . 21 LEU CD1 C 24.193 0.2 1 194 . 21 LEU CD2 C 26.987 0.2 1 195 . 21 LEU N N 122.371 0.2 1 196 . 22 SER H H 9.570 0.02 1 197 . 22 SER HA H 4.236 0.02 1 198 . 22 SER HB2 H 3.817 0.02 2 199 . 22 SER HB3 H 3.688 0.02 2 200 . 22 SER C C 174.075 0.2 1 201 . 22 SER CA C 56.697 0.2 1 202 . 22 SER CB C 67.535 0.2 1 203 . 22 SER N N 122.725 0.2 1 204 . 23 GLU H H 8.726 0.02 1 205 . 23 GLU HA H 3.395 0.02 1 206 . 23 GLU HB2 H 1.917 0.02 2 207 . 23 GLU HB3 H 1.588 0.02 2 208 . 23 GLU HG2 H 2.216 0.02 2 209 . 23 GLU HG3 H 2.064 0.02 2 210 . 23 GLU C C 177.057 0.2 1 211 . 23 GLU CA C 59.525 0.2 1 212 . 23 GLU CB C 26.143 0.2 1 213 . 23 GLU CG C 34.378 0.2 1 214 . 23 GLU N N 119.536 0.2 1 215 . 24 ASN H H 7.877 0.02 1 216 . 24 ASN HA H 4.556 0.02 1 217 . 24 ASN HB2 H 2.688 0.02 2 218 . 24 ASN HB3 H 2.526 0.02 2 219 . 24 ASN HD21 H 7.602 0.02 2 220 . 24 ASN HD22 H 6.942 0.02 2 221 . 24 ASN C C 176.848 0.2 1 222 . 24 ASN CA C 55.143 0.2 1 223 . 24 ASN CB C 38.531 0.2 1 224 . 24 ASN N N 118.898 0.2 1 225 . 24 ASN ND2 N 113.905 0.2 1 226 . 25 ASP H H 7.431 0.02 1 227 . 25 ASP HA H 4.379 0.02 1 228 . 25 ASP HB2 H 2.826 0.02 2 229 . 25 ASP HB3 H 2.637 0.02 2 230 . 25 ASP C C 176.465 0.2 1 231 . 25 ASP CA C 57.317 0.2 1 232 . 25 ASP CB C 41.736 0.2 1 233 . 25 ASP N N 118.197 0.2 1 234 . 26 ILE H H 6.695 0.02 1 235 . 26 ILE HA H 4.092 0.02 1 236 . 26 ILE HB H 1.816 0.02 1 237 . 26 ILE HG12 H 1.496 0.02 2 238 . 26 ILE HG13 H 1.305 0.02 2 239 . 26 ILE HG2 H 0.919 0.02 1 240 . 26 ILE HD1 H 0.829 0.02 1 241 . 26 ILE C C 175.116 0.2 1 242 . 26 ILE CA C 60.751 0.2 1 243 . 26 ILE CB C 39.026 0.2 1 244 . 26 ILE CG1 C 27.754 0.2 1 245 . 26 ILE CG2 C 18.579 0.2 1 246 . 26 ILE CD1 C 12.727 0.2 1 247 . 26 ILE N N 111.586 0.2 1 248 . 27 GLY H H 7.943 0.02 1 249 . 27 GLY HA2 H 4.061 0.02 2 250 . 27 GLY HA3 H 3.870 0.02 2 251 . 27 GLY C C 174.919 0.2 1 252 . 27 GLY CA C 46.496 0.2 1 253 . 27 GLY N N 107.375 0.2 1 254 . 28 VAL H H 7.133 0.02 1 255 . 28 VAL HA H 4.901 0.02 1 256 . 28 VAL HB H 2.837 0.02 1 257 . 28 VAL HG2 H 0.965 0.02 1 258 . 28 VAL HG1 H 0.879 0.02 1 259 . 28 VAL C C 175.011 0.2 1 260 . 28 VAL CA C 58.655 0.2 1 261 . 28 VAL CB C 33.634 0.2 1 262 . 28 VAL CG2 C 18.378 0.2 1 263 . 28 VAL CG1 C 22.173 0.2 1 264 . 28 VAL N N 109.530 0.2 1 265 . 29 THR H H 8.042 0.02 1 266 . 29 THR HA H 4.392 0.02 1 267 . 29 THR HB H 4.687 0.02 1 268 . 29 THR HG2 H 1.235 0.02 1 269 . 29 THR C C 175.917 0.2 1 270 . 29 THR CA C 61.279 0.2 1 271 . 29 THR CB C 70.866 0.2 1 272 . 29 THR CG2 C 21.939 0.2 1 273 . 29 THR N N 108.978 0.2 1 274 . 30 GLU H H 9.149 0.02 1 275 . 30 GLU HA H 3.665 0.02 1 276 . 30 GLU HB2 H 1.974 0.02 2 277 . 30 GLU HB3 H 1.988 0.02 2 278 . 30 GLU HG2 H 2.388 0.02 2 279 . 30 GLU HG3 H 2.269 0.02 2 280 . 30 GLU C C 177.533 0.2 1 281 . 30 GLU CA C 60.705 0.2 1 282 . 30 GLU CB C 29.389 0.2 1 283 . 30 GLU CG C 35.905 0.2 1 284 . 30 GLU N N 120.190 0.2 1 285 . 31 ASP H H 8.322 0.02 1 286 . 31 ASP HA H 4.345 0.02 1 287 . 31 ASP HB2 H 2.652 0.02 2 288 . 31 ASP HB3 H 2.530 0.02 2 289 . 31 ASP C C 178.873 0.2 1 290 . 31 ASP CA C 57.481 0.2 1 291 . 31 ASP CB C 40.502 0.2 1 292 . 31 ASP N N 115.126 0.2 1 293 . 32 GLN H H 7.578 0.02 1 294 . 32 GLN HA H 3.975 0.02 1 295 . 32 GLN HB2 H 2.212 0.02 2 296 . 32 GLN HB3 H 1.623 0.02 2 297 . 32 GLN HG2 H 2.420 0.02 2 298 . 32 GLN HG3 H 2.415 0.02 2 299 . 32 GLN HE21 H 7.537 0.02 2 300 . 32 GLN HE22 H 6.737 0.02 2 301 . 32 GLN C C 179.071 0.2 1 302 . 32 GLN CA C 58.659 0.2 1 303 . 32 GLN CB C 28.177 0.2 1 304 . 32 GLN CG C 34.295 0.2 1 305 . 32 GLN N N 118.916 0.2 1 306 . 32 GLN NE2 N 110.220 0.2 1 307 . 33 PHE H H 8.431 0.02 1 308 . 33 PHE HA H 3.816 0.02 1 309 . 33 PHE HB2 H 3.184 0.02 2 310 . 33 PHE HB3 H 2.940 0.02 2 311 . 33 PHE HD1 H 7.157 0.02 2 312 . 33 PHE HD2 H 7.154 0.02 2 313 . 33 PHE HE1 H 7.049 0.02 1 314 . 33 PHE HE2 H 7.049 0.02 1 315 . 33 PHE HZ H 7.001 0.02 1 316 . 33 PHE C C 175.855 0.2 1 317 . 33 PHE CA C 62.555 0.2 1 318 . 33 PHE CB C 41.152 0.2 1 319 . 33 PHE CD1 C 131.961 0.2 1 320 . 33 PHE CD2 C 131.961 0.2 1 321 . 33 PHE CE1 C 131.027 0.2 2 322 . 33 PHE CE2 C 131.039 0.2 2 323 . 33 PHE CZ C 129.748 0.2 1 324 . 33 PHE N N 120.962 0.2 1 325 . 34 ASP H H 9.124 0.02 1 326 . 34 ASP HA H 4.038 0.02 1 327 . 34 ASP HB2 H 2.805 0.02 2 328 . 34 ASP HB3 H 2.506 0.02 2 329 . 34 ASP C C 178.072 0.2 1 330 . 34 ASP CA C 57.437 0.2 1 331 . 34 ASP CB C 39.013 0.2 1 332 . 34 ASP N N 120.336 0.2 1 333 . 35 ASP H H 8.018 0.02 1 334 . 35 ASP HA H 4.374 0.02 1 335 . 35 ASP HB2 H 2.816 0.02 2 336 . 35 ASP HB3 H 2.625 0.02 2 337 . 35 ASP C C 178.753 0.2 1 338 . 35 ASP CA C 57.712 0.2 1 339 . 35 ASP CB C 41.603 0.2 1 340 . 35 ASP N N 118.275 0.2 1 341 . 36 ALA H H 7.378 0.02 1 342 . 36 ALA HA H 4.242 0.02 1 343 . 36 ALA HB H 1.254 0.02 1 344 . 36 ALA C C 179.048 0.2 1 345 . 36 ALA CA C 55.405 0.2 1 346 . 36 ALA CB C 18.842 0.2 1 347 . 36 ALA N N 121.856 0.2 1 348 . 37 VAL H H 8.441 0.02 1 349 . 37 VAL HA H 3.132 0.02 1 350 . 37 VAL HB H 1.623 0.02 1 351 . 37 VAL HG1 H 0.595 0.02 1 352 . 37 VAL HG2 H 0.260 0.02 1 353 . 37 VAL C C 177.508 0.2 1 354 . 37 VAL CA C 67.915 0.2 1 355 . 37 VAL CB C 31.463 0.2 1 356 . 37 VAL CG1 C 23.663 0.2 1 357 . 37 VAL CG2 C 23.844 0.2 1 358 . 37 VAL N N 118.480 0.2 1 359 . 38 ASN H H 8.893 0.02 1 360 . 38 ASN HA H 4.439 0.02 1 361 . 38 ASN HB2 H 3.026 0.02 2 362 . 38 ASN HB3 H 2.675 0.02 2 363 . 38 ASN HD21 H 7.568 0.02 2 364 . 38 ASN HD22 H 7.191 0.02 2 365 . 38 ASN C C 178.144 0.2 1 366 . 38 ASN CA C 56.485 0.2 1 367 . 38 ASN CB C 37.378 0.2 1 368 . 38 ASN N N 116.898 0.2 1 369 . 38 ASN ND2 N 112.243 0.2 1 370 . 39 PHE H H 8.135 0.02 1 371 . 39 PHE HA H 4.068 0.02 1 372 . 39 PHE HB2 H 3.228 0.02 1 373 . 39 PHE HB3 H 3.228 0.02 1 374 . 39 PHE HD1 H 6.987 0.02 2 375 . 39 PHE HD2 H 6.988 0.02 2 376 . 39 PHE HE1 H 7.141 0.02 2 377 . 39 PHE HE2 H 7.142 0.02 2 378 . 39 PHE HZ H 7.342 0.02 1 379 . 39 PHE C C 175.902 0.2 1 380 . 39 PHE CA C 62.155 0.2 1 381 . 39 PHE CB C 38.690 0.2 1 382 . 39 PHE CD1 C 131.721 0.2 2 383 . 39 PHE CD2 C 131.711 0.2 2 384 . 39 PHE CE1 C 131.963 0.2 2 385 . 39 PHE CE2 C 131.958 0.2 2 386 . 39 PHE CZ C 130.343 0.2 1 387 . 39 PHE N N 122.169 0.2 1 388 . 40 LEU H H 8.266 0.02 1 389 . 40 LEU HA H 3.862 0.02 1 390 . 40 LEU HB2 H 2.049 0.02 2 391 . 40 LEU HB3 H 1.206 0.02 2 392 . 40 LEU HG H 2.264 0.02 1 393 . 40 LEU HD1 H 0.803 0.02 1 394 . 40 LEU HD2 H 0.616 0.02 1 395 . 40 LEU C C 179.052 0.2 1 396 . 40 LEU CA C 57.475 0.2 1 397 . 40 LEU CB C 42.406 0.2 1 398 . 40 LEU CG C 26.655 0.2 1 399 . 40 LEU CD1 C 25.498 0.2 1 400 . 40 LEU CD2 C 22.436 0.2 1 401 . 40 LEU N N 118.549 0.2 1 402 . 41 LYS H H 8.496 0.02 1 403 . 41 LYS HA H 4.226 0.02 1 404 . 41 LYS HB2 H 2.014 0.02 2 405 . 41 LYS HB3 H 1.747 0.02 2 406 . 41 LYS HG2 H 1.574 0.02 2 407 . 41 LYS HG3 H 1.551 0.02 2 408 . 41 LYS C C 180.365 0.2 1 409 . 41 LYS CA C 59.046 0.2 1 410 . 41 LYS CB C 33.121 0.2 1 411 . 41 LYS CG C 25.006 0.2 1 412 . 41 LYS CD C 29.119 0.2 1 413 . 41 LYS CE C 42.458 0.2 1 414 . 41 LYS N N 119.833 0.2 1 415 . 42 ARG H H 9.033 0.02 1 416 . 42 ARG HA H 3.956 0.02 1 417 . 42 ARG HB2 H 1.937 0.02 2 418 . 42 ARG HB3 H 1.806 0.02 2 419 . 42 ARG HG2 H 1.665 0.02 2 420 . 42 ARG HG3 H 1.530 0.02 2 421 . 42 ARG HD2 H 3.171 0.02 2 422 . 42 ARG HD3 H 3.176 0.02 2 423 . 42 ARG HE H 7.365 0.02 1 424 . 42 ARG C C 178.748 0.2 1 425 . 42 ARG CA C 59.864 0.2 1 426 . 42 ARG CB C 30.108 0.2 1 427 . 42 ARG CG C 27.732 0.2 1 428 . 42 ARG CD C 43.546 0.2 1 429 . 42 ARG N N 123.854 0.2 1 430 . 42 ARG NE N 84.842 0.2 1 431 . 43 GLU H H 8.006 0.02 1 432 . 43 GLU HA H 4.065 0.02 1 433 . 43 GLU HB2 H 1.817 0.02 2 434 . 43 GLU HB3 H 1.080 0.02 2 435 . 43 GLU HG2 H 1.561 0.02 2 436 . 43 GLU HG3 H 1.551 0.02 2 437 . 43 GLU C C 176.075 0.2 1 438 . 43 GLU CA C 55.371 0.2 1 439 . 43 GLU CB C 29.022 0.2 1 440 . 43 GLU CG C 35.517 0.2 1 441 . 43 GLU N N 113.908 0.2 1 442 . 44 GLY H H 7.424 0.02 1 443 . 44 GLY HA2 H 3.874 0.02 1 444 . 44 GLY HA3 H 3.874 0.02 1 445 . 44 GLY C C 175.995 0.2 1 446 . 44 GLY CA C 46.505 0.2 1 447 . 44 GLY N N 103.878 0.2 1 448 . 45 TYR H H 8.799 0.02 1 449 . 45 TYR HA H 4.066 0.02 1 450 . 45 TYR HB2 H 2.999 0.02 2 451 . 45 TYR HB3 H 2.917 0.02 2 452 . 45 TYR HD1 H 6.690 0.02 1 453 . 45 TYR HD2 H 6.690 0.02 1 454 . 45 TYR HE1 H 6.512 0.02 1 455 . 45 TYR HE2 H 6.512 0.02 1 456 . 45 TYR C C 175.123 0.2 1 457 . 45 TYR CA C 60.556 0.2 1 458 . 45 TYR CB C 39.664 0.2 1 459 . 45 TYR CD1 C 131.493 0.2 1 460 . 45 TYR CD2 C 131.493 0.2 1 461 . 45 TYR CE1 C 118.877 0.2 1 462 . 45 TYR CE2 C 118.877 0.2 1 463 . 45 TYR N N 118.934 0.2 1 464 . 46 ILE H H 7.045 0.02 1 465 . 46 ILE HA H 5.439 0.02 1 466 . 46 ILE HB H 1.874 0.02 1 467 . 46 ILE HG12 H 0.980 0.02 2 468 . 46 ILE HG2 H 0.796 0.02 1 469 . 46 ILE HD1 H 0.552 0.02 1 470 . 46 ILE C C 173.601 0.2 1 471 . 46 ILE CA C 58.806 0.2 1 472 . 46 ILE CB C 42.662 0.2 1 473 . 46 ILE CG2 C 18.793 0.2 1 474 . 46 ILE CD1 C 14.156 0.2 1 475 . 46 ILE N N 107.946 0.2 1 476 . 47 ILE H H 8.797 0.02 1 477 . 47 ILE HA H 4.613 0.02 1 478 . 47 ILE HB H 2.016 0.02 1 479 . 47 ILE HG12 H 1.206 0.02 1 480 . 47 ILE HG13 H 1.206 0.02 1 481 . 47 ILE HG2 H 0.813 0.02 1 482 . 47 ILE HD1 H 0.794 0.02 1 483 . 47 ILE C C 175.501 0.2 1 484 . 47 ILE CA C 60.130 0.2 1 485 . 47 ILE CB C 42.268 0.2 1 486 . 47 ILE CG2 C 18.269 0.2 1 487 . 47 ILE CD1 C 13.771 0.2 1 488 . 47 ILE N N 115.484 0.2 1 489 . 48 GLY H H 8.380 0.02 1 490 . 48 GLY HA2 H 4.190 0.02 2 491 . 48 GLY HA3 H 3.492 0.02 2 492 . 48 GLY C C 174.627 0.2 1 493 . 48 GLY CA C 46.318 0.2 1 494 . 48 GLY N N 106.509 0.2 1 495 . 49 VAL H H 7.411 0.02 1 496 . 49 VAL HA H 3.560 0.02 1 497 . 49 VAL HB H 1.830 0.02 1 498 . 49 VAL HG2 H 0.578 0.02 1 499 . 49 VAL HG1 H 0.370 0.02 1 500 . 49 VAL C C 174.973 0.2 1 501 . 49 VAL CA C 62.672 0.2 1 502 . 49 VAL CB C 32.464 0.2 1 503 . 49 VAL CG2 C 22.320 0.2 1 504 . 49 VAL CG1 C 22.280 0.2 1 505 . 49 VAL N N 119.284 0.2 1 506 . 50 HIS H H 7.895 0.02 1 507 . 50 HIS HA H 4.927 0.02 1 508 . 50 HIS HB2 H 3.014 0.02 2 509 . 50 HIS HB3 H 2.845 0.02 2 510 . 50 HIS HD2 H 7.061 0.02 1 511 . 50 HIS CD2 C 119.95 0.2 1 512 . 50 HIS C C 173.900 0.2 1 513 . 50 HIS CA C 55.063 0.2 1 514 . 50 HIS CB C 31.829 0.2 1 515 . 50 HIS N N 126.375 0.2 1 516 . 51 TYR H H 8.998 0.02 1 517 . 51 TYR HA H 5.099 0.02 1 518 . 51 TYR HB2 H 2.721 0.02 2 519 . 51 TYR HB3 H 2.725 0.02 2 520 . 51 TYR HD1 H 6.804 0.02 1 521 . 51 TYR HD2 H 6.804 0.02 1 522 . 51 TYR HE1 H 6.684 0.02 1 523 . 51 TYR HE2 H 6.684 0.02 1 524 . 51 TYR C C 176.014 0.2 1 525 . 51 TYR CA C 58.271 0.2 1 526 . 51 TYR CB C 39.745 0.2 1 527 . 51 TYR CD1 C 132.892 0.2 1 528 . 51 TYR CD2 C 132.892 0.2 1 529 . 51 TYR CE1 C 117.96 0.2 1 530 . 51 TYR CE2 C 117.96 0.2 1 531 . 51 TYR N N 126.516 0.2 1 532 . 52 SER H H 8.576 0.02 1 533 . 52 SER HA H 4.600 0.02 1 534 . 52 SER HB2 H 3.840 0.02 2 535 . 52 SER HB3 H 3.838 0.02 2 536 . 52 SER C C 175.243 0.2 1 537 . 52 SER CA C 58.690 0.2 1 538 . 52 SER CB C 64.186 0.2 1 539 . 52 SER N N 115.725 0.2 1 540 . 53 ASP H H 9.586 0.02 1 541 . 53 ASP HA H 4.328 0.02 1 542 . 53 ASP HB2 H 2.931 0.02 2 543 . 53 ASP HB3 H 2.817 0.02 2 544 . 53 ASP C C 174.654 0.2 1 545 . 53 ASP CA C 56.307 0.2 1 546 . 53 ASP CB C 39.634 0.2 1 547 . 53 ASP N N 125.832 0.2 1 548 . 54 ASP H H 8.743 0.02 1 549 . 54 ASP HA H 4.271 0.02 1 550 . 54 ASP HB2 H 2.981 0.02 2 551 . 54 ASP HB3 H 2.879 0.02 2 552 . 54 ASP C C 175.164 0.2 1 553 . 54 ASP CA C 56.171 0.2 1 554 . 54 ASP CB C 40.092 0.2 1 555 . 54 ASP N N 109.920 0.2 1 556 . 55 ARG H H 7.886 0.02 1 557 . 55 ARG HA H 4.864 0.02 1 558 . 55 ARG HB2 H 1.891 0.02 2 559 . 55 ARG HB3 H 1.402 0.02 2 560 . 55 ARG HE H 9.268 0.02 1 561 . 55 ARG CA C 54.510 0.2 1 562 . 55 ARG CB C 32.681 0.2 1 563 . 55 ARG N N 118.128 0.2 1 564 . 55 ARG NE N 87.671 0.2 1 565 . 56 PRO HA H 3.634 0.02 1 566 . 56 PRO HB2 H 1.617 0.02 2 567 . 56 PRO HB3 H 1.259 0.02 2 568 . 56 PRO HG2 H 1.987 0.02 2 569 . 56 PRO HG3 H 1.999 0.02 2 570 . 56 PRO HD2 H 3.787 0.02 2 571 . 56 PRO HD3 H 3.672 0.02 2 572 . 56 PRO C C 175.737 0.2 1 573 . 56 PRO CA C 61.468 0.2 1 574 . 56 PRO CB C 32.869 0.2 1 575 . 56 PRO CG C 26.392 0.2 1 576 . 56 PRO CD C 49.661 0.2 1 577 . 57 HIS H H 7.988 0.02 1 578 . 57 HIS HA H 4.577 0.02 1 579 . 57 HIS HB2 H 2.524 0.02 2 580 . 57 HIS HB3 H 2.359 0.02 2 581 . 57 HIS HD2 H 7.233 0.02 1 582 . 57 HIS HE1 H 8.714 0.02 1 583 . 57 HIS C C 173.861 0.2 1 584 . 57 HIS CA C 55.006 0.2 1 585 . 57 HIS CB C 31.229 0.2 1 586 . 57 HIS CD2 C 121.260 0.2 1 587 . 57 HIS CE1 C 136.637 0.2 1 588 . 57 HIS N N 115.176 0.2 1 589 . 58 LEU H H 9.260 0.02 1 590 . 58 LEU HA H 4.633 0.02 1 591 . 58 LEU HB2 H 2.744 0.02 2 592 . 58 LEU HB3 H 1.027 0.02 2 593 . 58 LEU HG H 1.631 0.02 1 594 . 58 LEU HD1 H 0.908 0.02 1 595 . 58 LEU HD2 H 0.717 0.02 1 596 . 58 LEU C C 175.005 0.2 1 597 . 58 LEU CA C 52.734 0.2 1 598 . 58 LEU CB C 40.704 0.2 1 599 . 58 LEU CD1 C 27.166 0.2 1 600 . 58 LEU CD2 C 24.025 0.2 1 601 . 58 LEU N N 125.328 0.2 1 602 . 59 TYR H H 8.137 0.02 1 603 . 59 TYR HA H 4.809 0.02 1 604 . 59 TYR HB2 H 3.420 0.02 2 605 . 59 TYR HB3 H 2.911 0.02 2 606 . 59 TYR C C 174.326 0.2 1 607 . 59 TYR CA C 55.274 0.2 1 608 . 59 TYR CB C 38.332 0.2 1 609 . 59 TYR HD1 H 7.052 0.02 1 610 . 59 TYR HD2 H 7.052 0.02 1 611 . 59 TYR HE1 H 6.451 0.02 1 612 . 59 TYR HE2 H 6.451 0.02 1 613 . 59 TYR CD1 C 131.5 0.2 1 614 . 59 TYR CD2 C 131.5 0.2 1 615 . 59 TYR CE1 C 117.8 0.2 1 616 . 59 TYR CE2 C 117.8 0.2 1 617 . 59 TYR N N 123.112 0.2 1 618 . 60 LYS H H 8.469 0.02 1 619 . 60 LYS HA H 3.621 0.02 1 620 . 60 LYS HB2 H 1.825 0.02 2 621 . 60 LYS HB3 H 1.794 0.02 2 622 . 60 LYS C C 176.688 0.2 1 623 . 60 LYS CA C 59.874 0.2 1 624 . 60 LYS CB C 33.099 0.2 1 625 . 60 LYS CG C 24.583 0.2 1 626 . 60 LYS CD C 29.066 0.2 1 627 . 60 LYS CE C 42.337 0.2 1 628 . 60 LYS N N 118.011 0.2 1 629 . 61 LEU H H 8.000 0.02 1 630 . 61 LEU HA H 4.530 0.02 1 631 . 61 LEU HB2 H 1.577 0.02 2 632 . 61 LEU HB3 H 1.537 0.02 2 633 . 61 LEU HG H 1.490 0.02 1 634 . 61 LEU HD1 H 0.889 0.02 1 635 . 61 LEU HD2 H 0.866 0.02 1 636 . 61 LEU C C 175.385 0.2 1 637 . 61 LEU CA C 53.578 0.2 1 638 . 61 LEU CB C 42.805 0.2 1 639 . 61 LEU CG C 27.036 0.2 1 640 . 61 LEU CD1 C 24.569 0.2 1 641 . 61 LEU CD2 C 23.827 0.2 1 642 . 61 LEU N N 116.621 0.2 1 643 . 62 GLY H H 8.744 0.02 1 644 . 62 GLY HA2 H 4.649 0.02 2 645 . 62 GLY HA3 H 3.550 0.02 2 646 . 62 GLY CA C 46.230 0.2 1 647 . 62 GLY N N 110.992 0.2 1 648 . 63 PRO HA H 4.983 0.02 1 649 . 63 PRO HB2 H 1.877 0.02 2 650 . 63 PRO HB3 H 1.868 0.02 2 651 . 63 PRO HG2 H 2.216 0.02 2 652 . 63 PRO HG3 H 2.209 0.02 2 653 . 63 PRO HD2 H 3.584 0.02 2 654 . 63 PRO HD3 H 3.426 0.02 2 655 . 63 PRO C C 176.734 0.2 1 656 . 63 PRO CA C 64.000 0.2 1 657 . 63 PRO CB C 32.449 0.2 1 658 . 63 PRO CG C 29.445 0.2 1 659 . 63 PRO CD C 51.540 0.2 1 660 . 64 GLU H H 8.366 0.02 1 661 . 64 GLU HA H 4.494 0.02 1 662 . 64 GLU HB2 H 2.003 0.02 2 663 . 64 GLU HB3 H 1.837 0.02 2 664 . 64 GLU HG2 H 2.249 0.02 1 665 . 64 GLU HG3 H 2.249 0.02 1 666 . 64 GLU C C 174.484 0.2 1 667 . 64 GLU CA C 55.369 0.2 1 668 . 64 GLU CB C 34.091 0.2 1 669 . 64 GLU CG C 35.844 0.2 1 670 . 64 GLU N N 122.285 0.2 1 671 . 65 LEU H H 9.191 0.02 1 672 . 65 LEU HA H 4.904 0.02 1 673 . 65 LEU HB2 H 2.126 0.02 2 674 . 65 LEU HB3 H 1.834 0.02 2 675 . 65 LEU HG H 1.932 0.02 1 676 . 65 LEU HD1 H 1.114 0.02 1 677 . 65 LEU HD2 H 0.816 0.02 1 678 . 65 LEU C C 179.098 0.2 1 679 . 65 LEU CA C 56.645 0.2 1 680 . 65 LEU CB C 42.548 0.2 1 681 . 65 LEU CG C 31.357 0.2 1 682 . 65 LEU CD1 C 25.193 0.2 1 683 . 65 LEU CD2 C 26.006 0.2 1 684 . 65 LEU N N 123.396 0.2 1 685 . 66 THR H H 7.641 0.02 1 686 . 66 THR HA H 4.506 0.02 1 687 . 66 THR HB H 4.767 0.02 1 688 . 66 THR HG1 H 5.61 0.02 1 689 . 66 THR HG2 H 1.012 0.02 1 690 . 66 THR C C 175.516 0.2 1 691 . 66 THR CA C 59.797 0.2 1 692 . 66 THR CB C 71.439 0.2 1 693 . 66 THR CG2 C 21.872 0.2 1 694 . 66 THR N N 111.376 0.2 1 695 . 67 GLU H H 9.075 0.02 1 696 . 67 GLU HA H 4.046 0.02 1 697 . 67 GLU HB2 H 2.075 0.02 2 698 . 67 GLU HB3 H 2.004 0.02 2 699 . 67 GLU HG2 H 2.358 0.02 2 700 . 67 GLU HG3 H 2.242 0.02 2 701 . 67 GLU C C 178.244 0.2 1 702 . 67 GLU CA C 60.354 0.2 1 703 . 67 GLU CB C 29.236 0.2 1 704 . 67 GLU CG C 36.263 0.2 1 705 . 67 GLU N N 122.193 0.2 1 706 . 68 LYS H H 8.109 0.02 1 707 . 68 LYS HA H 4.085 0.02 1 708 . 68 LYS HB2 H 1.796 0.02 2 709 . 68 LYS HB3 H 1.542 0.02 2 710 . 68 LYS C C 180.541 0.2 1 711 . 68 LYS CA C 59.967 0.2 1 712 . 68 LYS CB C 33.155 0.2 1 713 . 68 LYS CG C 25.136 0.2 1 714 . 68 LYS CD C 29.745 0.2 1 715 . 68 LYS CE C 41.793 0.2 1 716 . 68 LYS N N 119.896 0.2 1 717 . 69 GLY H H 8.162 0.02 1 718 . 69 GLY HA2 H 4.433 0.02 2 719 . 69 GLY HA3 H 3.972 0.02 2 720 . 69 GLY C C 174.756 0.2 1 721 . 69 GLY CA C 48.423 0.2 1 722 . 69 GLY N N 109.062 0.2 1 723 . 70 GLU H H 8.762 0.02 1 724 . 70 GLU HA H 3.636 0.02 1 725 . 70 GLU HB2 H 2.143 0.02 2 726 . 70 GLU HB3 H 2.002 0.02 2 727 . 70 GLU HG2 H 2.376 0.02 2 728 . 70 GLU HG3 H 2.027 0.02 2 729 . 70 GLU C C 179.462 0.2 1 730 . 70 GLU CA C 60.485 0.2 1 731 . 70 GLU CB C 29.317 0.2 1 732 . 70 GLU CG C 37.265 0.2 1 733 . 70 GLU N N 122.699 0.2 1 734 . 71 ASN H H 8.536 0.02 1 735 . 71 ASN HA H 4.423 0.02 1 736 . 71 ASN HB2 H 2.890 0.02 2 737 . 71 ASN HB3 H 2.885 0.02 2 738 . 71 ASN HD21 H 7.649 0.02 2 739 . 71 ASN HD22 H 7.091 0.02 2 740 . 71 ASN C C 176.985 0.2 1 741 . 71 ASN CA C 56.340 0.2 1 742 . 71 ASN CB C 37.978 0.2 1 743 . 71 ASN N N 118.201 0.2 1 744 . 71 ASN ND2 N 112.880 0.2 1 745 . 72 TYR H H 8.033 0.02 1 746 . 72 TYR HA H 4.221 0.02 1 747 . 72 TYR HB2 H 3.109 0.02 2 748 . 72 TYR HB3 H 3.107 0.02 2 749 . 72 TYR HD1 H 6.895 0.02 1 750 . 72 TYR HD2 H 6.895 0.02 1 751 . 72 TYR HE1 H 6.722 0.02 1 752 . 72 TYR HE2 H 6.722 0.02 1 753 . 72 TYR C C 178.911 0.2 1 754 . 72 TYR CA C 61.657 0.2 1 755 . 72 TYR CB C 38.399 0.2 1 756 . 72 TYR CD1 C 133.5 0.2 1 757 . 72 TYR CD2 C 133.5 0.2 1 758 . 72 TYR CE1 C 117.5 0.2 1 759 . 72 TYR CE2 C 117.5 0.2 1 760 . 72 TYR N N 122.772 0.2 1 761 . 73 LEU H H 7.883 0.02 1 762 . 73 LEU HA H 4.024 0.02 1 763 . 73 LEU HB2 H 1.724 0.02 2 764 . 73 LEU HB3 H 1.374 0.02 2 765 . 73 LEU HG H 1.531 0.02 1 766 . 73 LEU HD1 H 0.374 0.02 1 767 . 73 LEU HD2 H 0.355 0.02 1 768 . 73 LEU C C 180.100 0.2 1 769 . 73 LEU CA C 58.216 0.2 1 770 . 73 LEU CB C 41.657 0.2 1 771 . 73 LEU CG C 26.121 0.2 1 772 . 73 LEU CD1 C 26.004 0.2 1 773 . 73 LEU CD2 C 24.286 0.2 1 774 . 73 LEU N N 118.868 0.2 1 775 . 74 LYS H H 7.743 0.02 1 776 . 74 LYS HA H 3.947 0.02 1 777 . 74 LYS HB2 H 1.895 0.02 2 778 . 74 LYS HB3 H 1.888 0.02 2 779 . 74 LYS C C 179.383 0.2 1 780 . 74 LYS CA C 59.295 0.2 1 781 . 74 LYS CB C 32.441 0.2 1 782 . 74 LYS N N 119.054 0.2 1 783 . 75 GLU H H 8.253 0.02 1 784 . 75 GLU HA H 4.043 0.02 1 785 . 75 GLU HB2 H 1.928 0.02 2 786 . 75 GLU HB3 H 1.931 0.02 2 787 . 75 GLU HG2 H 2.311 0.02 2 788 . 75 GLU HG3 H 2.191 0.02 2 789 . 75 GLU C C 177.061 0.2 1 790 . 75 GLU CA C 58.051 0.2 1 791 . 75 GLU CB C 29.691 0.2 1 792 . 75 GLU CG C 36.071 0.2 1 793 . 75 GLU N N 118.754 0.2 1 794 . 76 ASN H H 7.277 0.02 1 795 . 76 ASN HA H 4.614 0.02 1 796 . 76 ASN HB2 H 2.401 0.02 2 797 . 76 ASN HB3 H 2.202 0.02 2 798 . 76 ASN HD21 H 6.440 0.02 2 799 . 76 ASN HD22 H 6.254 0.02 2 800 . 76 ASN C C 174.689 0.2 1 801 . 76 ASN CA C 53.159 0.2 1 802 . 76 ASN CB C 39.158 0.2 1 803 . 76 ASN N N 116.704 0.2 1 804 . 76 ASN ND2 N 114.675 0.2 1 805 . 77 GLY H H 7.563 0.02 1 806 . 77 GLY CA C 47.320 0.2 1 807 . 77 GLY N N 106.631 0.2 1 808 . 77 GLY HA2 H 3.883 0.02 1 809 . 77 GLY HA3 H 4.033 0.02 1 810 . 77 GLY C C 175.842 0.2 1 811 . 78 THR H H 7.977 0.02 1 812 . 78 THR HA H 4.119 0.02 1 813 . 78 THR HB H 4.008 0.02 1 814 . 78 THR HG2 H 1.000 0.02 1 815 . 78 THR C C 175.957 0.2 1 816 . 78 THR CA C 64.189 0.2 1 817 . 78 THR CB C 68.628 0.2 1 818 . 78 THR CG2 C 21.463 0.2 1 819 . 78 THR N N 114.740 0.2 1 820 . 79 TRP H H 7.911 0.02 1 821 . 79 TRP HA H 4.747 0.02 1 822 . 79 TRP HB2 H 3.024 0.02 2 823 . 79 TRP HB3 H 2.648 0.02 2 824 . 79 TRP HD1 H 7.064 0.02 1 825 . 79 TRP HE1 H 10.047 0.02 1 826 . 79 TRP HE3 H 7.104 0.02 1 827 . 79 TRP HZ2 H 7.247 0.02 1 828 . 79 TRP HZ3 H 6.832 0.02 1 829 . 79 TRP HH2 H 6.934 0.02 1 830 . 79 TRP C C 176.780 0.2 1 831 . 79 TRP CA C 56.347 0.2 1 832 . 79 TRP CB C 28.966 0.2 1 833 . 79 TRP CD1 C 124.903 0.2 1 834 . 79 TRP CE3 C 121.986 0.2 1 835 . 79 TRP CZ2 C 114.337 0.2 1 836 . 79 TRP CZ3 C 121.514 0.2 1 837 . 79 TRP CH2 C 124.829 0.2 1 838 . 79 TRP N N 122.182 0.2 1 839 . 79 TRP NE1 N 127.848 0.2 1 840 . 80 SER H H 7.844 0.02 1 841 . 80 SER HA H 4.282 0.02 1 842 . 80 SER HB2 H 3.943 0.02 2 843 . 80 SER HB3 H 3.941 0.02 2 844 . 80 SER CA C 60.917 0.2 1 845 . 80 SER CB C 63.351 0.2 1 846 . 80 SER N N 116.105 0.2 1 847 . 83 TYR HA H 4.514 0.02 1 848 . 83 TYR HB2 H 2.688 0.02 2 849 . 83 TYR HB3 H 2.683 0.02 2 850 . 83 TYR C C 177.718 0.2 1 851 . 83 TYR CA C 56.433 0.2 1 852 . 83 TYR CB C 40.781 0.2 1 853 . 84 LYS H H 7.939 0.02 1 854 . 84 LYS CA C 60.695 0.2 1 855 . 84 LYS CB C 28.379 0.2 1 856 . 84 LYS N N 122.630 0.2 1 857 . 85 THR H H 7.896 0.02 1 858 . 85 THR HB H 4.485 0.02 1 859 . 85 THR HG2 H 1.212 0.02 1 860 . 85 THR CB C 71.816 0.2 1 861 . 85 THR CG2 C 21.618 0.2 1 862 . 85 THR N N 110.774 0.2 1 863 . 86 ILE HB H 1.820 0.02 1 864 . 86 ILE HG2 H 0.771 0.02 1 865 . 86 ILE HD1 H 0.722 0.02 1 866 . 86 ILE C C 174.857 0.2 1 867 . 86 ILE CG2 C 17.80 0.2 1 868 . 86 ILE CD1 C 14.36 0.2 1 869 . 87 LYS CA C 57.644 0.2 1 870 . 87 LYS CB C 32.904 0.2 1 871 . 88 GLU H H 7.563 0.02 1 872 . 88 GLU HA H 4.180 0.02 1 873 . 88 GLU HB2 H 1.526 0.02 2 874 . 88 GLU HB3 H 1.446 0.02 2 875 . 88 GLU HG2 H 1.540 0.02 2 876 . 88 GLU HG3 H 1.536 0.02 2 877 . 88 GLU CA C 55.677 0.2 1 878 . 88 GLU CB C 42.331 0.2 1 879 . 88 GLU N N 121.103 0.2 1 880 . 89 ILE HA H 3.875 0.02 1 881 . 89 ILE HB H 1.864 0.02 1 882 . 89 ILE HG12 H 1.525 0.02 2 883 . 89 ILE HG13 H 1.213 0.02 2 884 . 89 ILE HG2 H 0.900 0.02 1 885 . 89 ILE HD1 H 0.804 0.02 1 886 . 89 ILE CA C 63.36 0.2 1 887 . 89 ILE CB C 38.05 0.2 1 888 . 89 ILE CG1 C 28.28 0.2 1 889 . 89 ILE CG2 C 17.71 0.2 1 890 . 89 ILE CD1 C 13.92 0.2 1 891 . 90 LYS H H 8.724 0.02 1 892 . 90 LYS HA H 3.756 0.02 1 893 . 90 LYS HB2 H 1.696 0.02 2 894 . 90 LYS HB3 H 1.598 0.02 2 895 . 90 LYS HG2 H 1.380 0.02 2 896 . 90 LYS HG3 H 1.282 0.02 2 897 . 90 LYS HD2 H 1.555 0.02 2 898 . 90 LYS HD3 H 1.578 0.02 2 899 . 90 LYS HE2 H 2.899 0.02 2 900 . 90 LYS HE3 H 2.892 0.02 2 901 . 90 LYS C C 177.748 0.2 1 902 . 90 LYS CA C 60.042 0.2 1 903 . 90 LYS CB C 32.156 0.2 1 904 . 90 LYS CG C 25.379 0.2 1 905 . 90 LYS CD C 29.485 0.2 1 906 . 90 LYS CE C 42.023 0.2 1 907 . 90 LYS N N 125.553 0.2 1 908 . 91 ASP H H 7.913 0.02 1 909 . 91 ASP CA C 57.991 0.2 1 910 . 91 ASP CB C 40.135 0.2 1 911 . 91 ASP N N 119.310 0.2 1 912 . 92 TRP N N 120.5 0.2 1 913 . 92 TRP H H 7.538 0.02 1 914 . 92 TRP HD1 H 7.251 0.02 1 915 . 92 TRP HE1 H 10.141 0.02 1 916 . 92 TRP HZ2 H 7.248 0.02 1 917 . 92 TRP HZ3 H 7.100 0.02 1 918 . 92 TRP HH2 H 6.695 0.02 1 919 . 92 TRP HE3 H 7.275 0.02 1 920 . 92 TRP CE3 C 120.0 0.2 1 921 . 92 TRP CD1 C 126.665 0.2 1 922 . 92 TRP CZ2 C 114.3 0.2 1 923 . 92 TRP CZ3 C 122.0 0.2 1 924 . 92 TRP CH2 C 124.4 0.2 1 925 . 92 TRP NE1 N 129.882 0.2 1 926 . 93 ILE HB H 1.850 0.02 1 927 . 93 ILE HG2 H 0.698 0.02 1 928 . 93 ILE CG2 C 17.60 0.2 1 929 . 96 GLU CA C 55.25 0.2 1 930 . 96 GLU CB C 32.98 0.2 1 931 . 96 GLU CG C 30.95 0.2 1 932 . 96 GLU HA H 3.870 0.02 1 933 . 96 GLU HB2 H 2.015 0.02 2 934 . 96 GLU HB3 H 2.025 0.02 2 935 . 96 GLU HG2 H 2.360 0.02 2 936 . 96 GLU HG3 H 2.370 0.02 2 stop_ save_