data_5798 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Protein yrbA from Escherichia Coli: Northeast Structural Genomics Consortium target ER115 ; _BMRB_accession_number 5798 _BMRB_flat_file_name bmr5798.str _Entry_type original _Submission_date 2003-05-16 _Accession_date 2003-05-16 _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 Gurla S. V.T. . 2 Huang J. Y. . 3 Acton T. B. . 4 Shastry R. . . 5 Chiang Y.-W. . . 6 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" 544 "13C chemical shifts" 384 "15N chemical shifts" 99 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 structure of Protein yrbA from Escherichia Coli: Northeast Structural Genomics Consortium target ER115 ; _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 Gurla S. V.T. . 2 Huang J. Y. . 3 Acton T. B. . 4 Shastry R. . . 5 Chiang Y.-W. . . 6 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 ER115 'NMR Structure' YRBA yrbA AUTOASSIGN AUTOSTRUCTURE NESG stop_ save_ ################################## # Molecular system description # ################################## save_system_yrbA _Saveframe_category molecular_system _Mol_system_name 'Protein yrbA' _Abbreviation_common yrbA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label yrbA $yrbA 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_yrbA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common yrbA _Abbreviation_common yrbA _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MIEDPMENNEIQSVLMNALS LQEVHVSGDGSHFQVIAVGE LFDGMSRVKKQQTVYGPLME YIADNRIHAVSIKAYTPAEW ARDRKLNGFLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ILE 3 GLU 4 ASP 5 PRO 6 MET 7 GLU 8 ASN 9 ASN 10 GLU 11 ILE 12 GLN 13 SER 14 VAL 15 LEU 16 MET 17 ASN 18 ALA 19 LEU 20 SER 21 LEU 22 GLN 23 GLU 24 VAL 25 HIS 26 VAL 27 SER 28 GLY 29 ASP 30 GLY 31 SER 32 HIS 33 PHE 34 GLN 35 VAL 36 ILE 37 ALA 38 VAL 39 GLY 40 GLU 41 LEU 42 PHE 43 ASP 44 GLY 45 MET 46 SER 47 ARG 48 VAL 49 LYS 50 LYS 51 GLN 52 GLN 53 THR 54 VAL 55 TYR 56 GLY 57 PRO 58 LEU 59 MET 60 GLU 61 TYR 62 ILE 63 ALA 64 ASP 65 ASN 66 ARG 67 ILE 68 HIS 69 ALA 70 VAL 71 SER 72 ILE 73 LYS 74 ALA 75 TYR 76 THR 77 PRO 78 ALA 79 GLU 80 TRP 81 ALA 82 ARG 83 ASP 84 ARG 85 LYS 86 LEU 87 ASN 88 GLY 89 PHE 90 LEU 91 GLU 92 HIS 93 HIS 94 HIS 95 HIS 96 HIS 97 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 1NY8 "Solution Structure Of Protein Yrba From Escherichia Coli: Northeast Structural Genomics Consortium Target Er115" 100.00 97 100.00 100.00 5.58e-65 DBJ BAB37492 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 91.75 89 100.00 100.00 7.75e-59 DBJ BAE77234 "predicted DNA-binding transcriptional regulator [Escherichia coli str. K-12 substr. W3110]" 86.60 84 100.00 100.00 1.15e-54 DBJ BAG78998 "conserved hypothetical protein [Escherichia coli SE11]" 86.60 84 100.00 100.00 1.15e-54 DBJ BAI27468 "predicted DNA-binding transcriptional regulator [Escherichia coli O26:H11 str. 11368]" 86.60 84 100.00 100.00 1.15e-54 DBJ BAI32647 "predicted DNA-binding transcriptional regulator [Escherichia coli O103:H2 str. 12009]" 86.60 84 100.00 100.00 1.15e-54 EMBL CAP77650 "Uncharacterized protein yrbA [Escherichia coli LF82]" 86.60 84 100.00 100.00 1.15e-54 EMBL CAQ33523 "predicted DNA-binding transcriptional regulator [Escherichia coli BL21(DE3)]" 86.60 84 100.00 100.00 1.15e-54 EMBL CAQ90660 "putative DNA-binding transcriptional regulator [Escherichia fergusonii ATCC 35469]" 86.60 84 100.00 100.00 1.15e-54 EMBL CAR00152 "putative DNA-binding transcriptional regulator [Escherichia coli IAI1]" 86.60 84 100.00 100.00 1.15e-54 EMBL CAR04800 "putative DNA-binding transcriptional regulator [Escherichia coli S88]" 86.60 84 100.00 100.00 1.15e-54 GB AAA57991 "ORF_f89 [Escherichia coli str. K-12 substr. MG1655]" 91.75 89 100.00 100.00 7.75e-59 GB AAC76222 "acid stress protein; putative BolA family transcriptional regulator [Escherichia coli str. K-12 substr. MG1655]" 86.60 84 100.00 100.00 1.15e-54 GB AAF21251 "YrbA [Shigella flexneri]" 91.75 89 100.00 100.00 7.75e-59 GB AAG58324 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 91.75 89 100.00 100.00 7.75e-59 GB AAN44696 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 91.75 89 100.00 100.00 7.75e-59 REF NP_289764 "hypothetical protein Z4553 [Escherichia coli O157:H7 str. EDL933]" 91.75 89 100.00 100.00 7.75e-59 REF NP_312096 "hypothetical protein ECs4069 [Escherichia coli O157:H7 str. Sakai]" 91.75 89 100.00 100.00 7.75e-59 REF NP_417657 "acid stress protein; putative BolA family transcriptional regulator [Escherichia coli str. K-12 substr. MG1655]" 86.60 84 100.00 100.00 1.15e-54 REF NP_708989 "hypothetical protein SF3230 [Shigella flexneri 2a str. 301]" 91.75 89 100.00 100.00 7.75e-59 REF NP_755814 "hypothetical protein c3948 [Escherichia coli CFT073]" 91.75 89 100.00 100.00 7.75e-59 SP P0A9W6 "RecName: Full=Uncharacterized protein YrbA [Escherichia coli K-12]" 86.60 84 100.00 100.00 1.15e-54 SP P0A9W7 "RecName: Full=Uncharacterized protein YrbA [Escherichia coli CFT073]" 86.60 84 100.00 100.00 1.15e-54 SP P0A9W8 "RecName: Full=Uncharacterized protein YrbA [Shigella flexneri]" 86.60 84 100.00 100.00 1.15e-54 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $yrbA 'E. coli' 562 Eubacteria . Escherichia coli 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 $yrbA 'recombinant technology' . . . . . 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 $yrbA 0.8 mM '[U-13C; U-15N]' NH4OAc 20 mM . NaCl 100 mM . CaCl2 5 mM . DTT 10 mM . azide 0.02 % . H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Task collection stop_ _Details Varian save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Task processing stop_ _Details Delaglio save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.106 loop_ _Task 'data analysis' stop_ _Details Goddard save_ save_AUTOASSIGN _Saveframe_category software _Name AUTOASSIGN _Version 1.9 loop_ _Task 'data analysis' stop_ _Details 'Zimmerman, Moseley, Montelione' save_ save_AUTOSTRUCTURE _Saveframe_category software _Name AUTOSTRUCTURE _Version 1.1.2 loop_ _Task 'data analysis' stop_ _Details 'Huang, Montelione' save_ save_HYPER _Saveframe_category software _Name HYPER _Version 3.2 loop_ _Task 'structure solution' stop_ _Details 'Tejero, Montelione' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task refinement stop_ _Details Guntert save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_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_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . pH temperature 298 . K 'ionic strength' 100 . mM pressure 1 . atm 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 internal direct . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 internal direct . . . 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 yrbA _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 C C 178.2 . 1 2 . 1 MET CA C 55.305 . 1 3 . 1 MET CB C 32.55 . 1 4 . 1 MET CG C 31.062 . 1 5 . 1 MET HA H 4.16 . 1 6 . 1 MET HG2 H 2.597 . 1 7 . 1 MET HG3 H 2.597 . 1 8 . 1 MET HB2 H 2.177 . 1 9 . 1 MET HB3 H 2.177 . 1 10 . 1 MET CE C 16.98 . 1 11 . 1 MET HE H 2.10 . 1 12 . 2 ILE H H 8.55 . 1 13 . 2 ILE C C 175.1 . 1 14 . 2 ILE CA C 61.6 . 1 15 . 2 ILE CB C 38.86 . 1 16 . 2 ILE CG1 C 27.3 . 2 17 . 2 ILE CG2 C 17.62 . 2 18 . 2 ILE CD1 C 12.999 . 1 19 . 2 ILE N N 123.59 . 1 20 . 2 ILE HA H 4.196 . 1 21 . 2 ILE HB H 1.854 . 1 22 . 2 ILE HG2 H 0.933 . 1 23 . 2 ILE HG12 H 1.501 . 2 24 . 2 ILE HG13 H 1.20 . 2 25 . 2 ILE HD1 H 0.871 . 1 26 . 3 GLU H H 8.57 . 1 27 . 3 GLU C C 175.0 . 1 28 . 3 GLU CA C 56.4 . 1 29 . 3 GLU CB C 30.39 . 1 30 . 3 GLU CG C 36.39 . 1 31 . 3 GLU N N 124.9 . 1 32 . 3 GLU HA H 4.31 . 1 33 . 3 GLU HB2 H 2.056 . 2 34 . 3 GLU HB3 H 1.93 . 2 35 . 3 GLU HG2 H 2.27 . 1 36 . 3 GLU HG3 H 2.27 . 1 37 . 4 ASP H H 8.35 . 1 38 . 4 ASP CA C 52.28 . 1 39 . 4 ASP CB C 40.83 . 1 40 . 4 ASP N N 122.29 . 1 41 . 4 ASP HA H 4.92 . 1 42 . 4 ASP HB2 H 2.79 . 2 43 . 4 ASP HB3 H 2.53 . 2 44 . 5 PRO C C 173.2 . 1 45 . 5 PRO CA C 63.29 . 1 46 . 5 PRO CB C 32.2 . 1 47 . 5 PRO CG C 27.49 . 1 48 . 5 PRO CD C 50.82 . 1 49 . 5 PRO HA H 4.54 . 1 50 . 5 PRO HB2 H 2.365 . 2 51 . 5 PRO HB3 H 2.034 . 2 52 . 5 PRO HG2 H 2.04 . 1 53 . 5 PRO HG3 H 2.04 . 1 54 . 5 PRO HD2 H 3.80 . 1 55 . 5 PRO HD3 H 3.80 . 1 56 . 6 MET H H 8.56 . 1 57 . 6 MET C C 174.6 . 1 58 . 6 MET CA C 56.04 . 1 59 . 6 MET CB C 33.43 . 1 60 . 6 MET N N 121.0 . 1 61 . 6 MET HA H 4.41 . 1 62 . 6 MET HB2 H 1.90 . 1 63 . 6 MET HB3 H 1.90 . 1 64 . 6 MET HG2 H 2.38 . 1 65 . 6 MET HG3 H 2.38 . 1 66 . 6 MET CE C 16.38 . 1 67 . 6 MET HE H 2.003 . 1 68 . 7 GLU H H 8.51 . 1 69 . 7 GLU C C 175.0 . 1 70 . 7 GLU CA C 56.10 . 1 71 . 7 GLU CB C 30.69 . 1 72 . 7 GLU CG C 36.16 . 1 73 . 7 GLU N N 121.2 . 1 74 . 7 GLU HA H 4.468 . 1 75 . 7 GLU HB2 H 2.24 . 2 76 . 7 GLU HB3 H 1.984 . 2 77 . 7 GLU HG2 H 2.341 . 2 78 . 7 GLU HG3 H 2.43 . 2 79 . 8 ASN H H 8.44 . 1 80 . 8 ASN N N 122.8 . 1 81 . 8 ASN CA C 56.133 . 1 82 . 8 ASN CB C 37.88 . 1 83 . 8 ASN ND2 N 113.6 . 1 84 . 8 ASN HD21 H 7.354 . 2 85 . 8 ASN HD22 H 6.786 . 2 86 . 8 ASN HA H 4.184 . 1 87 . 8 ASN HB2 H 2.868 . 2 88 . 8 ASN HB3 H 2.63 . 2 89 . 9 ASN N N 116.422 . 1 90 . 9 ASN H H 8.61 . 1 91 . 9 ASN CA C 55.69 . 1 92 . 9 ASN CB C 38.21 . 1 93 . 9 ASN HA H 4.44 . 1 94 . 9 ASN HB2 H 2.838 . 1 95 . 9 ASN HB3 H 2.838 . 1 96 . 9 ASN ND2 N 110.3 . 1 97 . 9 ASN HD21 H 7.458 . 2 98 . 9 ASN HD22 H 6.826 . 2 99 . 10 GLU CA C 58.85 . 1 100 . 10 GLU CB C 29.78 . 1 101 . 10 GLU CG C 36.54 . 1 102 . 10 GLU HA H 4.08 . 1 103 . 10 GLU HB2 H 1.98 . 2 104 . 10 GLU HB3 H 2.15 . 2 105 . 10 GLU HG2 H 2.38 . 1 106 . 10 GLU HG3 H 2.38 . 1 107 . 10 GLU N N 121.800 . 1 108 . 10 GLU H H 7.685 . 1 109 . 11 ILE C C 173.5 . 1 110 . 11 ILE CA C 64.95 . 1 111 . 11 ILE CB C 37.14 . 1 112 . 11 ILE CG1 C 29.16 . 2 113 . 11 ILE CG2 C 17.62 . 2 114 . 11 ILE CD1 C 12.24 . 1 115 . 11 ILE N N 119.045 . 1 116 . 11 ILE H H 7.475 . 1 117 . 11 ILE HA H 3.175 . 1 118 . 11 ILE HB H 1.65 . 1 119 . 11 ILE HD1 H -0.073 . 1 120 . 11 ILE HG12 H 1.154 . 2 121 . 11 ILE HG13 H 0.388 . 2 122 . 11 ILE HG2 H 0.523 . 1 123 . 12 GLN H H 7.86 . 1 124 . 12 GLN C C 173.7 . 1 125 . 12 GLN CA C 60.20 . 1 126 . 12 GLN CB C 28.55 . 1 127 . 12 GLN CG C 34.78 . 1 128 . 12 GLN N N 117.67 . 1 129 . 12 GLN HA H 3.56 . 1 130 . 12 GLN HB2 H 2.15 . 2 131 . 12 GLN HB3 H 2.09 . 2 132 . 12 GLN HG2 H 2.339 . 2 133 . 12 GLN HG3 H 2.07 . 2 134 . 12 GLN NE2 N 111.6 . 1 135 . 12 GLN HE21 H 7.465 . 2 136 . 12 GLN HE22 H 6.968 . 2 137 . 13 SER H H 7.82 . 1 138 . 13 SER CA C 61.876 . 1 139 . 13 SER CB C 62.968 . 1 140 . 13 SER N N 113.44 . 1 141 . 13 SER HA H 4.09 . 1 142 . 13 SER HB2 H 3.935 . 2 143 . 13 SER HB3 H 4.097 . 2 144 . 14 VAL H H 8.05 . 1 145 . 14 VAL C C 171.2 . 1 146 . 14 VAL CA C 66.18 . 1 147 . 14 VAL CB C 31.93 . 1 148 . 14 VAL CG1 C 22.7 . 2 149 . 14 VAL CG2 C 21.19 . 2 150 . 14 VAL N N 121.833 . 1 151 . 14 VAL HA H 3.701 . 1 152 . 14 VAL HB H 2.03 . 1 153 . 14 VAL HG1 H 0.940 . 2 154 . 14 VAL HG2 H 0.840 . 2 155 . 15 LEU H H 7.74 . 1 156 . 15 LEU CA C 58.63 . 1 157 . 15 LEU CB C 42.61 . 1 158 . 15 LEU CG C 27.41 . 1 159 . 15 LEU CD1 C 23.57 . 2 160 . 15 LEU CD2 C 23.46 . 2 161 . 15 LEU N N 118.44 . 1 162 . 15 LEU HA H 3.956 . 1 163 . 15 LEU HB2 H 1.877 . 2 164 . 15 LEU HB3 H 1.106 . 2 165 . 15 LEU HG H 1.72 . 1 166 . 15 LEU HD1 H 0.68 . 2 167 . 15 LEU HD2 H 0.876 . 2 168 . 16 MET N N 116.25 . 1 169 . 16 MET H H 8.356 . 1 170 . 16 MET CA C 57.74 . 1 171 . 16 MET CB C 31.3 . 1 172 . 16 MET CG C 32.8 . 1 173 . 16 MET HA H 4.165 . 1 174 . 16 MET HB2 H 2.06 . 1 175 . 16 MET HB3 H 2.06 . 1 176 . 16 MET HG3 H 2.63 . 2 177 . 16 MET HG2 H 2.467 . 2 178 . 16 MET CE C 16.52 . 1 179 . 16 MET HE H 1.957 . 1 180 . 17 ASN C C 176.1 . 1 181 . 17 ASN CA C 54.74 . 1 182 . 17 ASN CB C 38.95 . 1 183 . 17 ASN HA H 4.599 . 1 184 . 17 ASN HB2 H 2.750 . 2 185 . 17 ASN HB3 H 2.830 . 2 186 . 17 ASN N N 114.5 . 1 187 . 17 ASN H H 7.91 . 1 188 . 17 ASN ND2 N 113.3 . 1 189 . 17 ASN HD21 H 7.61 . 2 190 . 17 ASN HD22 H 6.908 . 2 191 . 18 ALA H H 7.88 . 1 192 . 18 ALA C C 172.6 . 1 193 . 18 ALA CA C 54.26 . 1 194 . 18 ALA CB C 20.511 . 1 195 . 18 ALA N N 120.41 . 1 196 . 18 ALA HA H 4.33 . 1 197 . 18 ALA HB H 1.514 . 1 198 . 19 LEU H H 7.79 . 1 199 . 19 LEU C C 175.2 . 1 200 . 19 LEU CA C 53.09 . 1 201 . 19 LEU CB C 44.7 . 1 202 . 19 LEU CG C 26.72 . 1 203 . 19 LEU CD1 C 22.39 . 1 204 . 19 LEU CD2 C 22.39 . 1 205 . 19 LEU N N 115.52 . 1 206 . 19 LEU HA H 4.58 . 1 207 . 19 LEU HB2 H 1.765 . 2 208 . 19 LEU HB3 H 1.136 . 2 209 . 19 LEU HG H 1.574 . 1 210 . 19 LEU HD1 H 0.87 . 1 211 . 19 LEU HD2 H 0.87 . 1 212 . 20 SER H H 7.82 . 1 213 . 20 SER CA C 57.22 . 1 214 . 20 SER CB C 61.60 . 1 215 . 20 SER N N 114.72 . 1 216 . 20 SER HA H 4.39 . 1 217 . 20 SER HB2 H 3.94 . 2 218 . 20 SER HB3 H 3.798 . 2 219 . 21 LEU C C 174.8 . 1 220 . 21 LEU CA C 53.50 . 1 221 . 21 LEU CB C 43.30 . 1 222 . 21 LEU CG C 26.53 . 1 223 . 21 LEU CD1 C 23.83 . 2 224 . 21 LEU CD2 C 23.91 . 2 225 . 21 LEU H H 7.61 . 1 226 . 21 LEU HA H 4.43 . 1 227 . 21 LEU HB2 H 1.71 . 2 228 . 21 LEU HB3 H 1.51 . 2 229 . 21 LEU HG H 1.46 . 1 230 . 21 LEU HD1 H 0.70 . 2 231 . 21 LEU HD2 H 0.62 . 2 232 . 22 GLN H H 8.80 . 1 233 . 22 GLN C C 174.2 . 1 234 . 22 GLN CA C 58.23 . 1 235 . 22 GLN CB C 31.26 . 1 236 . 22 GLN CG C 34.968 . 1 237 . 22 GLN N N 119.77 . 1 238 . 22 GLN HA H 4.28 . 1 239 . 22 GLN HB2 H 2.23 . 2 240 . 22 GLN HB3 H 1.78 . 2 241 . 22 GLN HG2 H 2.27 . 2 242 . 22 GLN HG3 H 2.386 . 2 243 . 22 GLN NE2 N 112.3 . 1 244 . 22 GLN HE21 H 7.098 . 2 245 . 22 GLN HE22 H 8.089 . 2 246 . 23 GLU H H 7.60 . 1 247 . 23 GLU C C 178.1 . 1 248 . 23 GLU CA C 55.42 . 1 249 . 23 GLU CB C 32.777 . 1 250 . 23 GLU CG C 35.80 . 1 251 . 23 GLU N N 111.23 . 1 252 . 23 GLU HA H 4.519 . 1 253 . 23 GLU HB2 H 2.056 . 2 254 . 23 GLU HB3 H 1.74 . 2 255 . 23 GLU HG2 H 1.676 . 1 256 . 23 GLU HG3 H 1.676 . 1 257 . 24 VAL H H 8.12 . 1 258 . 24 VAL C C 178.0 . 1 259 . 24 VAL CA C 60.075 . 1 260 . 24 VAL CB C 35.64 . 1 261 . 24 VAL CG1 C 23.81 . 2 262 . 24 VAL CG2 C 21.88 . 2 263 . 24 VAL N N 120.07 . 1 264 . 24 VAL HA H 4.88 . 1 265 . 24 VAL HB H 1.788 . 1 266 . 24 VAL HG1 H 0.851 . 2 267 . 24 VAL HG2 H 0.82 . 2 268 . 25 HIS H H 8.97 . 1 269 . 25 HIS C C 176.7 . 1 270 . 25 HIS CA C 54.14 . 1 271 . 25 HIS CB C 31.838 . 1 272 . 25 HIS N N 123.55 . 1 273 . 25 HIS HA H 4.958 . 1 274 . 25 HIS HB2 H 3.253 . 2 275 . 25 HIS HB3 H 2.79 . 2 276 . 25 HIS CE1 C 118.8 . 1 277 . 25 HIS HE1 H 6.10 . 1 278 . 25 HIS CD2 C 118.8 . 1 279 . 25 HIS HD2 H 6.63 . 1 280 . 26 VAL H H 9.23 . 1 281 . 26 VAL C C 176.5 . 1 282 . 26 VAL CA C 60.910 . 1 283 . 26 VAL CB C 34.393 . 1 284 . 26 VAL CG1 C 21.91 . 1 285 . 26 VAL CG2 C 21.91 . 1 286 . 26 VAL N N 126.35 . 1 287 . 26 VAL HA H 5.163 . 1 288 . 26 VAL HB H 1.976 . 1 289 . 26 VAL HG1 H 0.97 . 2 290 . 26 VAL HG2 H 0.817 . 2 291 . 27 SER H H 8.97 . 1 292 . 27 SER C C 178.0 . 1 293 . 27 SER CA C 56.855 . 1 294 . 27 SER CB C 66.14 . 1 295 . 27 SER N N 121.44 . 1 296 . 27 SER HA H 4.916 . 1 297 . 27 SER HB2 H 3.96 . 2 298 . 27 SER HB3 H 3.86 . 2 299 . 28 GLY H H 8.56 . 1 300 . 28 GLY C C 177.8 . 1 301 . 28 GLY CA C 46.47 . 1 302 . 28 GLY N N 108.63 . 1 303 . 28 GLY HA2 H 4.04 . 2 304 . 28 GLY HA3 H 4.439 . 2 305 . 29 ASP H H 7.57 . 1 306 . 29 ASP C C 173.6 . 1 307 . 29 ASP CA C 52.66 . 1 308 . 29 ASP CB C 41.93 . 1 309 . 29 ASP N N 117.656 . 1 310 . 29 ASP HA H 4.773 . 1 311 . 29 ASP HB2 H 2.571 . 2 312 . 29 ASP HB3 H 3.108 . 2 313 . 30 GLY H H 7.67 . 1 314 . 30 GLY C C 176.7 . 1 315 . 30 GLY CA C 45.87 . 1 316 . 30 GLY N N 108.1 . 1 317 . 30 GLY HA2 H 3.72 . 2 318 . 30 GLY HA3 H 4.30 . 2 319 . 31 SER H H 8.20 . 1 320 . 31 SER C C 177.5 . 1 321 . 31 SER CA C 59.69 . 1 322 . 31 SER CB C 64.22 . 1 323 . 31 SER N N 115.39 . 1 324 . 31 SER HA H 4.565 . 1 325 . 31 SER HB2 H 3.597 . 2 326 . 31 SER HB3 H 3.116 . 2 327 . 32 HIS H H 8.89 . 1 328 . 32 HIS C C 176.6 . 1 329 . 32 HIS CA C 55.2 . 1 330 . 32 HIS CB C 29.96 . 1 331 . 32 HIS N N 121.93 . 1 332 . 32 HIS HA H 5.189 . 1 333 . 32 HIS HB2 H 3.116 . 2 334 . 32 HIS HB3 H 3.151 . 2 335 . 33 PHE H H 8.43 . 1 336 . 33 PHE C C 175.8 . 1 337 . 33 PHE CA C 57.25 . 1 338 . 33 PHE CB C 42.7 . 1 339 . 33 PHE CD1 C 130.8 . 1 340 . 33 PHE CD2 C 130.8 . 1 341 . 33 PHE CE1 C 132 . 1 342 . 33 PHE CE2 C 132 . 1 343 . 33 PHE N N 122.025 . 1 344 . 33 PHE HA H 5.33 . 1 345 . 33 PHE HB2 H 2.74 . 2 346 . 33 PHE HB3 H 2.88 . 2 347 . 33 PHE HD2 H 7.10 . 1 348 . 33 PHE HD1 H 7.10 . 1 349 . 33 PHE HE1 H 7.03 . 1 350 . 33 PHE HE2 H 7.03 . 1 351 . 34 GLN H H 9.35 . 1 352 . 34 GLN C C 176.2 . 1 353 . 34 GLN CA C 54.93 . 1 354 . 34 GLN CB C 30.918 . 1 355 . 34 GLN CG C 34.59 . 1 356 . 34 GLN N N 123.12 . 1 357 . 34 GLN HA H 5.126 . 1 358 . 34 GLN HB2 H 1.985 . 2 359 . 34 GLN HB3 H 2.03 . 2 360 . 34 GLN HG2 H 2.148 . 1 361 . 34 GLN HG3 H 2.148 . 1 362 . 34 GLN NE2 N 111.2 . 1 363 . 34 GLN HE21 H 6.83 . 2 364 . 34 GLN HE22 H 7.30 . 2 365 . 35 VAL H H 9.03 . 1 366 . 35 VAL C C 176.3 . 1 367 . 35 VAL CA C 61.13 . 1 368 . 35 VAL CB C 34.897 . 1 369 . 35 VAL CG1 C 21.232 . 1 370 . 35 VAL CG2 C 21.232 . 1 371 . 35 VAL N N 125.18 . 1 372 . 35 VAL HA H 4.59 . 1 373 . 35 VAL HB H 1.82 . 1 374 . 35 VAL HG1 H 0.61 . 2 375 . 35 VAL HG2 H 0.71 . 2 376 . 36 ILE H H 8.95 . 1 377 . 36 ILE C C 176.4 . 1 378 . 36 ILE CA C 60.35 . 1 379 . 36 ILE CB C 40.095 . 1 380 . 36 ILE CG1 C 27.8 . 2 381 . 36 ILE CG2 C 17.43 . 2 382 . 36 ILE CD1 C 14.03 . 1 383 . 36 ILE N N 128.36 . 1 384 . 36 ILE HA H 4.88 . 1 385 . 36 ILE HB H 1.65 . 1 386 . 36 ILE HG2 H 0.363 . 1 387 . 36 ILE HG12 H 1.087 . 2 388 . 36 ILE HG13 H 1.63 . 2 389 . 36 ILE HD1 H 0.96 . 1 390 . 37 ALA H H 8.84 . 1 391 . 37 ALA C C 176.2 . 1 392 . 37 ALA CA C 50.256 . 1 393 . 37 ALA CB C 22.233 . 1 394 . 37 ALA N N 129.82 . 1 395 . 37 ALA HA H 4.915 . 1 396 . 37 ALA HB H 1.27 . 1 397 . 38 VAL H H 8.29 . 1 398 . 38 VAL C C 174.3 . 1 399 . 38 VAL CA C 59.75 . 1 400 . 38 VAL CB C 34.06 . 1 401 . 38 VAL CG2 C 20.0 . 2 402 . 38 VAL CG1 C 18.407 . 2 403 . 38 VAL N N 121.65 . 1 404 . 38 VAL HA H 5.55 . 1 405 . 38 VAL HB H 1.748 . 1 406 . 38 VAL HG1 H -0.294 . 2 407 . 38 VAL HG2 H 0.66 . 2 408 . 39 GLY H H 9.26 . 1 409 . 39 GLY C C 178.1 . 1 410 . 39 GLY CA C 46.43 . 1 411 . 39 GLY N N 112.695 . 1 412 . 39 GLY HA2 H 4.525 . 2 413 . 39 GLY HA3 H 3.89 . 2 414 . 40 GLU H H 9.47 . 1 415 . 40 GLU C C 172.4 . 1 416 . 40 GLU CA C 59.148 . 1 417 . 40 GLU CB C 29.43 . 1 418 . 40 GLU CG C 36.05 . 1 419 . 40 GLU N N 126.35 . 1 420 . 40 GLU HA H 4.16 . 1 421 . 40 GLU HB2 H 2.10 . 2 422 . 40 GLU HB3 H 2.05 . 2 423 . 40 GLU HG2 H 2.418 . 1 424 . 40 GLU HG3 H 2.418 . 1 425 . 41 LEU H H 8.233 . 1 426 . 41 LEU C C 175.1 . 1 427 . 41 LEU CA C 57.69 . 1 428 . 41 LEU CB C 40.618 . 1 429 . 41 LEU CG C 27.610 . 1 430 . 41 LEU CD1 C 25.11 . 1 431 . 41 LEU CD2 C 25.11 . 1 432 . 41 LEU N N 119.81 . 1 433 . 41 LEU HA H 4.066 . 1 434 . 41 LEU HB2 H 1.075 . 2 435 . 41 LEU HB3 H 1.645 . 2 436 . 41 LEU HG H 0.79 . 1 437 . 41 LEU HD1 H 0.56 . 2 438 . 41 LEU HD2 H 0.20 . 2 439 . 42 PHE H H 6.54 . 1 440 . 42 PHE C C 174.1 . 1 441 . 42 PHE CA C 57.1 . 1 442 . 42 PHE CB C 38.66 . 1 443 . 42 PHE N N 113.52 . 1 444 . 42 PHE HA H 4.9 . 1 445 . 42 PHE HB2 H 2.645 . 2 446 . 42 PHE HB3 H 3.328 . 2 447 . 42 PHE HD2 H 7.64 . 1 448 . 42 PHE HD1 H 7.64 . 1 449 . 42 PHE HE2 H 6.66 . 2 450 . 42 PHE HE1 H 6.78 . 2 451 . 42 PHE HZ H 6.93 . 1 452 . 42 PHE CD1 C 132.3 . 1 453 . 42 PHE CE1 C 124.2 . 2 454 . 42 PHE CD2 C 132.3 . 1 455 . 42 PHE CE2 C 128.9 . 2 456 . 42 PHE CZ C 130.6 . 1 457 . 43 ASP H H 7.92 . 1 458 . 43 ASP C C 173.5 . 1 459 . 43 ASP CA C 56.489 . 1 460 . 43 ASP CB C 41.398 . 1 461 . 43 ASP N N 121.39 . 1 462 . 43 ASP HA H 4.35 . 1 463 . 43 ASP HB2 H 2.87 . 1 464 . 43 ASP HB3 H 2.87 . 1 465 . 44 GLY H H 8.73 . 1 466 . 44 GLY C C 176.2 . 1 467 . 44 GLY CA C 45.867 . 1 468 . 44 GLY N N 115.42 . 1 469 . 44 GLY HA2 H 4.193 . 2 470 . 44 GLY HA3 H 3.753 . 2 471 . 45 MET H H 7.727 . 1 472 . 45 MET C C 174.1 . 1 473 . 45 MET CA C 56.4 . 1 474 . 45 MET CB C 35.55 . 1 475 . 45 MET CG C 33.96 . 1 476 . 45 MET N N 119.886 . 1 477 . 45 MET HA H 4.477 . 1 478 . 45 MET HG2 H 2.733 . 2 479 . 45 MET HG3 H 2.56 . 2 480 . 45 MET HB2 H 2.184 . 2 481 . 45 MET HB3 H 2.025 . 2 482 . 45 MET CE C 17.50 . 1 483 . 45 MET HE H 2.062 . 1 484 . 46 SER H H 8.54 . 1 485 . 46 SER C C 176.1 . 1 486 . 46 SER CA C 57.409 . 1 487 . 46 SER CB C 64.6 . 1 488 . 46 SER N N 119.1 . 1 489 . 46 SER HA H 4.53 . 1 490 . 46 SER HB2 H 4.10 . 2 491 . 46 SER HB3 H 4.41 . 2 492 . 47 ARG H H 8.92 . 1 493 . 47 ARG C C 171.5 . 1 494 . 47 ARG CA C 60.9 . 1 495 . 47 ARG CB C 29.97 . 1 496 . 47 ARG CG C 27.57 . 1 497 . 47 ARG CD C 43.561 . 1 498 . 47 ARG N N 121.93 . 1 499 . 47 ARG HA H 3.88 . 1 500 . 47 ARG HB2 H 1.90 . 2 501 . 47 ARG HB3 H 2.01 . 2 502 . 47 ARG HG2 H 1.573 . 2 503 . 47 ARG HG3 H 1.778 . 2 504 . 47 ARG HD2 H 3.23 . 1 505 . 47 ARG HD3 H 3.23 . 1 506 . 48 VAL H H 8.12 . 1 507 . 48 VAL C C 173.4 . 1 508 . 48 VAL CA C 65.9 . 1 509 . 48 VAL CB C 31.83 . 1 510 . 48 VAL CG1 C 22.475 . 2 511 . 48 VAL CG2 C 20.800 . 2 512 . 48 VAL N N 117.20 . 1 513 . 48 VAL HA H 3.73 . 1 514 . 48 VAL HB H 1.97 . 1 515 . 48 VAL HG1 H 0.99 . 2 516 . 48 VAL HG2 H 0.89 . 2 517 . 49 LYS H H 7.66 . 1 518 . 49 LYS C C 169.9 . 1 519 . 49 LYS CA C 58.72 . 1 520 . 49 LYS CB C 32.157 . 1 521 . 49 LYS CD C 29.000 . 1 522 . 49 LYS CG C 25.27 . 1 523 . 49 LYS CE C 42.437 . 1 524 . 49 LYS N N 122.89 . 1 525 . 49 LYS HA H 4.24 . 1 526 . 49 LYS HB2 H 1.908 . 2 527 . 49 LYS HB3 H 2.014 . 2 528 . 49 LYS HG2 H 1.66 . 1 529 . 49 LYS HG3 H 1.66 . 1 530 . 49 LYS HD2 H 1.799 . 2 531 . 49 LYS HD3 H 1.735 . 2 532 . 49 LYS HE2 H 2.99 . 1 533 . 49 LYS HE3 H 2.99 . 1 534 . 50 LYS H H 8.67 . 1 535 . 50 LYS C C 172.9 . 1 536 . 50 LYS CA C 61.426 . 1 537 . 50 LYS CB C 33.00 . 1 538 . 50 LYS CD C 30.237 . 1 539 . 50 LYS CE C 41.88 . 1 540 . 50 LYS N N 123.19 . 1 541 . 50 LYS HA H 4.006 . 1 542 . 50 LYS HB2 H 1.96 . 2 543 . 50 LYS HB3 H 1.31 . 2 544 . 50 LYS HG2 H 1.32 . 1 545 . 50 LYS HG3 H 1.32 . 1 546 . 50 LYS HD2 H 1.38 . 2 547 . 50 LYS HD3 H 1.57 . 2 548 . 50 LYS HE2 H 2.909 . 2 549 . 50 LYS HE3 H 3.004 . 2 550 . 51 GLN H H 7.38 . 1 551 . 51 GLN C C 172.6 . 1 552 . 51 GLN CA C 59.28 . 1 553 . 51 GLN CB C 28.34 . 1 554 . 51 GLN CG C 34.37 . 1 555 . 51 GLN N N 115.188 . 1 556 . 51 GLN HA H 3.708 . 1 557 . 51 GLN HB2 H 2.23 . 2 558 . 51 GLN HB3 H 2.30 . 2 559 . 51 GLN HG2 H 2.34 . 1 560 . 51 GLN HG3 H 2.34 . 1 561 . 51 GLN NE2 N 111.8 . 1 562 . 51 GLN HE21 H 6.80 . 2 563 . 51 GLN HE22 H 7.40 . 2 564 . 52 GLN H H 8.44 . 1 565 . 52 GLN C C 172.6 . 1 566 . 52 GLN CA C 59.065 . 1 567 . 52 GLN CB C 28.974 . 1 568 . 52 GLN CG C 33.98 . 1 569 . 52 GLN N N 117.5 . 1 570 . 52 GLN HA H 3.964 . 1 571 . 52 GLN HB2 H 2.246 . 2 572 . 52 GLN HB3 H 2.100 . 2 573 . 52 GLN HG2 H 2.436 . 2 574 . 52 GLN HG3 H 2.594 . 2 575 . 52 GLN NE2 N 111.2 . 1 576 . 52 GLN HE21 H 7.404 . 2 577 . 52 GLN HE22 H 6.719 . 2 578 . 53 THR H H 8.35 . 1 579 . 53 THR C C 175.6 . 1 580 . 53 THR CA C 66.7 . 1 581 . 53 THR CB C 68.71 . 1 582 . 53 THR CG2 C 21.783 . 1 583 . 53 THR N N 116.3 . 1 584 . 53 THR HA H 3.883 . 1 585 . 53 THR HB H 4.535 . 1 586 . 53 THR HG2 H 1.195 . 1 587 . 54 VAL H H 7.25 . 1 588 . 54 VAL C C 176.0 . 1 589 . 54 VAL CA C 65.1 . 1 590 . 54 VAL CB C 31.5 . 1 591 . 54 VAL CG1 C 23.5 . 1 592 . 54 VAL CG2 C 23.5 . 1 593 . 54 VAL N N 118.75 . 1 594 . 54 VAL HG1 H 0.796 . 2 595 . 54 VAL HG2 H 0.92 . 2 596 . 54 VAL HB H 1.94 . 1 597 . 54 VAL HA H 3.65 . 1 598 . 55 TYR H H 8.41 . 1 599 . 55 TYR C C 171.7 . 1 600 . 55 TYR CA C 62.1 . 1 601 . 55 TYR CB C 38.9 . 1 602 . 55 TYR N N 116.4 . 1 603 . 55 TYR HA H 3.836 . 1 604 . 55 TYR HB2 H 2.96 . 2 605 . 55 TYR HB3 H 2.818 . 2 606 . 55 TYR HD2 H 6.92 . 1 607 . 55 TYR HD1 H 6.92 . 1 608 . 55 TYR HE1 H 6.73 . 1 609 . 55 TYR HE2 H 6.73 . 1 610 . 55 TYR CD1 C 132.6 . 1 611 . 55 TYR CE1 C 118.7 . 1 612 . 55 TYR CD2 C 132.6 . 1 613 . 55 TYR CE2 C 118.7 . 1 614 . 56 GLY H H 7.56 . 1 615 . 56 GLY CA C 49.1 . 1 616 . 56 GLY N N 102.1 . 1 617 . 56 GLY HA2 H 3.849 . 2 618 . 56 GLY HA3 H 4.15 . 2 619 . 57 PRO HD2 H 3.93 . 2 620 . 57 PRO HD3 H 3.600 . 2 621 . 57 PRO CD C 51.07 . 1 622 . 57 PRO HG2 H 1.874 . 2 623 . 57 PRO HG3 H 1.818 . 2 624 . 57 PRO HA H 4.475 . 1 625 . 57 PRO HB2 H 2.301 . 2 626 . 57 PRO HB3 H 1.526 . 2 627 . 57 PRO CA C 63.938 . 1 628 . 57 PRO CB C 32.32 . 1 629 . 57 PRO CG C 27.56 . 1 630 . 58 LEU C C 173.6 . 1 631 . 58 LEU CA C 54.15 . 1 632 . 58 LEU CB C 42.06 . 1 633 . 58 LEU CG C 25.90 . 1 634 . 58 LEU CD1 C 25.91 . 1 635 . 58 LEU CD2 C 22.09 . 1 636 . 58 LEU N N 112.7 . 1 637 . 58 LEU H H 7.448 . 1 638 . 58 LEU HA H 4.48 . 1 639 . 58 LEU HB2 H 1.86 . 2 640 . 58 LEU HB3 H 1.42 . 2 641 . 58 LEU HG H 1.83 . 1 642 . 58 LEU HD1 H 0.58 . 2 643 . 58 LEU HD2 H 0.65 . 2 644 . 59 MET H H 7.699 . 1 645 . 59 MET C C 174.4 . 1 646 . 59 MET CA C 59.3 . 1 647 . 59 MET CB C 31.64 . 1 648 . 59 MET CG C 32.01 . 1 649 . 59 MET N N 120.00 . 1 650 . 59 MET HA H 3.935 . 1 651 . 59 MET HB2 H 2.15 . 1 652 . 59 MET HB3 H 2.15 . 1 653 . 59 MET HG2 H 2.69 . 1 654 . 59 MET HG3 H 2.69 . 1 655 . 59 MET CE C 17.05 . 1 656 . 59 MET HE H 2.16 . 1 657 . 60 GLU H H 8.764 . 1 658 . 60 GLU C C 176.9 . 1 659 . 60 GLU CA C 59.3 . 1 660 . 60 GLU CB C 28.86 . 1 661 . 60 GLU N N 118.5 . 1 662 . 60 GLU HA H 4.617 . 1 663 . 60 GLU HB2 H 1.85 . 2 664 . 60 GLU HB3 H 3.12 . 2 665 . 60 GLU HG2 H 3.22 . 1 666 . 60 GLU HG3 H 3.22 . 1 667 . 61 TYR H H 8.22 . 1 668 . 61 TYR C C 177.5 . 1 669 . 61 TYR CA C 57.14 . 1 670 . 61 TYR CB C 30.10 . 1 671 . 61 TYR CE1 C 118.4 . 1 672 . 61 TYR CE2 C 118.4 . 1 673 . 61 TYR CD1 C 132.6 . 1 674 . 61 TYR CD2 C 132.6 . 1 675 . 61 TYR N N 125.42 . 1 676 . 61 TYR HA H 4.42 . 1 677 . 61 TYR HB2 H 3.10 . 2 678 . 61 TYR HB3 H 3.213 . 2 679 . 61 TYR HE2 H 6.73 . 1 680 . 61 TYR HE1 H 6.73 . 1 681 . 61 TYR HD1 H 6.96 . 1 682 . 61 TYR HD2 H 6.96 . 1 683 . 62 ILE H H 9.04 . 1 684 . 62 ILE C C 172.7 . 1 685 . 62 ILE CA C 63.88 . 1 686 . 62 ILE CB C 38.59 . 1 687 . 62 ILE CG1 C 29.23 . 2 688 . 62 ILE CG2 C 17.12 . 2 689 . 62 ILE CD1 C 13.86 . 1 690 . 62 ILE N N 126.2 . 1 691 . 62 ILE HD1 H 0.725 . 1 692 . 62 ILE HG2 H 0.98 . 1 693 . 62 ILE HG12 H 1.627 . 2 694 . 62 ILE HG13 H 0.97 . 2 695 . 62 ILE HB H 1.883 . 1 696 . 62 ILE HA H 4.19 . 1 697 . 63 ALA H H 7.81 . 1 698 . 63 ALA C C 172.8 . 1 699 . 63 ALA CA C 55.07 . 1 700 . 63 ALA CB C 18.46 . 1 701 . 63 ALA N N 119.9 . 1 702 . 63 ALA HA H 4.132 . 1 703 . 63 ALA HB H 1.432 . 1 704 . 64 ASP H H 7.887 . 1 705 . 64 ASP CA C 53.88 . 1 706 . 64 ASP CB C 39.28 . 1 707 . 64 ASP N N 120.4 . 1 708 . 65 ASN HA H 4.38 . 1 709 . 65 ASN HB2 H 3.05 . 2 710 . 65 ASN HB3 H 2.74 . 2 711 . 65 ASN CA C 54.7 . 1 712 . 65 ASN CB C 37.7 . 1 713 . 65 ASN N N 113.623 . 1 714 . 65 ASN H H 7.966 . 1 715 . 65 ASN ND2 N 112.8 . 1 716 . 65 ASN HD21 H 7.662 . 2 717 . 65 ASN HD22 H 6.931 . 2 718 . 66 ARG C C 172.5 . 1 719 . 66 ARG CA C 58.21 . 1 720 . 66 ARG CB C 30.9 . 1 721 . 66 ARG N N 117.11 . 1 722 . 66 ARG H H 8.25 . 1 723 . 66 ARG HA H 4.22 . 1 724 . 66 ARG HB2 H 1.91 . 1 725 . 66 ARG HB3 H 1.91 . 1 726 . 66 ARG HD2 H 2.96 . 1 727 . 66 ARG HD3 H 2.96 . 1 728 . 67 ILE H H 8.73 . 1 729 . 67 ILE C C 174.2 . 1 730 . 67 ILE CA C 60.74 . 1 731 . 67 ILE CB C 40.65 . 1 732 . 67 ILE CG2 C 17.76 . 1 733 . 67 ILE CG1 C 27.24 . 1 734 . 67 ILE N N 116.08 . 1 735 . 67 ILE HG2 H 0.69 . 1 736 . 67 ILE HA H 4.11 . 1 737 . 67 ILE HB H 1.448 . 1 738 . 67 ILE HG12 H 0.696 . 2 739 . 67 ILE HG13 H 1.28 . 2 740 . 67 ILE CD1 C 14.13 . 1 741 . 67 ILE HD1 H 0.525 . 1 742 . 68 HIS H H 7.88 . 1 743 . 68 HIS CA C 57.0 . 1 744 . 68 HIS CB C 29.787 . 1 745 . 68 HIS N N 123.215 . 1 746 . 68 HIS HA H 4.762 . 1 747 . 68 HIS HB2 H 3.30 . 2 748 . 68 HIS HB3 H 3.10 . 2 749 . 68 HIS HD2 H 6.35 . 1 750 . 69 ALA CA C 52.056 . 1 751 . 69 ALA CB C 21.780 . 1 752 . 69 ALA N N 120.30 . 1 753 . 69 ALA H H 7.92 . 1 754 . 69 ALA HA H 4.586 . 1 755 . 69 ALA HB H 1.365 . 1 756 . 70 VAL C C 171.5 . 1 757 . 70 VAL CA C 59.69 . 1 758 . 70 VAL CB C 35.05 . 1 759 . 70 VAL CG1 C 21.99 . 1 760 . 70 VAL CG2 C 21.99 . 1 761 . 70 VAL N N 119.11 . 1 762 . 70 VAL H H 8.71 . 1 763 . 70 VAL HA H 5.24 . 1 764 . 70 VAL HB H 1.93 . 1 765 . 70 VAL HG1 H 0.80 . 1 766 . 70 VAL HG2 H 0.80 . 1 767 . 71 SER H H 8.58 . 1 768 . 71 SER C C 172.4 . 1 769 . 71 SER CA C 57.1 . 1 770 . 71 SER CB C 64.83 . 1 771 . 71 SER N N 122.2 . 1 772 . 71 SER HA H 4.83 . 1 773 . 71 SER HB2 H 3.80 . 2 774 . 71 SER HB3 H 3.88 . 2 775 . 72 ILE H H 9.03 . 1 776 . 72 ILE C C 175.2 . 1 777 . 72 ILE CA C 60.63 . 1 778 . 72 ILE CB C 41.27 . 1 779 . 72 ILE CG1 C 28.49 . 2 780 . 72 ILE CG2 C 17.41 . 2 781 . 72 ILE CD1 C 14.24 . 1 782 . 72 ILE N N 126.377 . 1 783 . 72 ILE HA H 4.749 . 1 784 . 72 ILE HB H 1.64 . 1 785 . 72 ILE HG2 H 0.523 . 1 786 . 72 ILE HG12 H 1.334 . 1 787 . 72 ILE HG13 H 1.334 . 1 788 . 72 ILE HD1 H 0.53 . 1 789 . 73 LYS H H 8.78 . 1 790 . 73 LYS C C 177.8 . 1 791 . 73 LYS CA C 55.5 . 1 792 . 73 LYS CB C 35.4 . 1 793 . 73 LYS CD C 29.20 . 1 794 . 73 LYS CG C 24.93 . 1 795 . 73 LYS CE C 42.37 . 1 796 . 73 LYS N N 128.5 . 1 797 . 73 LYS HA H 4.35 . 1 798 . 73 LYS HB2 H 1.62 . 2 799 . 73 LYS HB3 H 1.588 . 2 800 . 73 LYS HG2 H 1.29 . 1 801 . 73 LYS HG3 H 1.29 . 1 802 . 73 LYS HD2 H 1.28 . 1 803 . 73 LYS HD3 H 1.28 . 1 804 . 73 LYS HE2 H 2.969 . 1 805 . 73 LYS HE3 H 2.969 . 1 806 . 74 ALA H H 8.10 . 1 807 . 74 ALA C C 175.0 . 1 808 . 74 ALA CA C 49.79 . 1 809 . 74 ALA CB C 19.97 . 1 810 . 74 ALA N N 126.5 . 1 811 . 74 ALA HA H 5.055 . 1 812 . 74 ALA HB H -0.112 . 1 813 . 75 TYR H H 8.79 . 1 814 . 75 TYR C C 174.2 . 1 815 . 75 TYR CA C 56.42 . 1 816 . 75 TYR CB C 44.35 . 1 817 . 75 TYR N N 120.6 . 1 818 . 75 TYR HA H 5.14 . 1 819 . 75 TYR HB2 H 3.656 . 2 820 . 75 TYR HB3 H 2.544 . 2 821 . 75 TYR HE1 H 6.80 . 1 822 . 75 TYR HE2 H 6.80 . 1 823 . 75 TYR HD1 H 6.92 . 1 824 . 75 TYR HD2 H 6.92 . 1 825 . 75 TYR CD1 C 133.2 . 1 826 . 75 TYR CE1 C 118.9 . 1 827 . 75 TYR CD2 C 133.2 . 1 828 . 75 TYR CE2 C 118.9 . 1 829 . 76 THR H H 9.23 . 1 830 . 76 THR CA C 60.38 . 1 831 . 76 THR CB C 67.798 . 1 832 . 76 THR CG2 C 22.04 . 1 833 . 76 THR N N 112.7 . 1 834 . 76 THR HA H 5.15 . 1 835 . 76 THR HB H 4.81 . 1 836 . 76 THR HG2 H 1.445 . 1 837 . 77 PRO C C 171.4 . 1 838 . 77 PRO CA C 66.57 . 1 839 . 77 PRO CB C 31.78 . 1 840 . 77 PRO CG C 28.75 . 1 841 . 77 PRO CD C 49.509 . 1 842 . 77 PRO HA H 4.10 . 1 843 . 77 PRO HB2 H 2.065 . 2 844 . 77 PRO HB3 H 2.651 . 2 845 . 77 PRO HG2 H 2.388 . 2 846 . 77 PRO HG3 H 1.68 . 2 847 . 77 PRO HD2 H 3.42 . 2 848 . 77 PRO HD3 H 4.05 . 2 849 . 78 ALA H H 8.65 . 1 850 . 78 ALA C C 169.6 . 1 851 . 78 ALA CA C 54.96 . 1 852 . 78 ALA CB C 18.65 . 1 853 . 78 ALA HA H 4.19 . 1 854 . 78 ALA HB H 1.454 . 1 855 . 78 ALA N N 119.9 . 1 856 . 79 GLU H H 7.73 . 1 857 . 79 GLU C C 171.2 . 1 858 . 79 GLU CA C 59.014 . 1 859 . 79 GLU CB C 31.02 . 1 860 . 79 GLU CG C 36.90 . 1 861 . 79 GLU N N 118.8 . 1 862 . 79 GLU HA H 3.965 . 1 863 . 79 GLU HB2 H 2.26 . 2 864 . 79 GLU HB3 H 2.68 . 2 865 . 79 GLU HG2 H 2.39 . 2 866 . 79 GLU HG3 H 2.508 . 2 867 . 80 TRP H H 8.72 . 1 868 . 80 TRP C C 174.0 . 1 869 . 80 TRP CA C 58.48 . 1 870 . 80 TRP CB C 31.7 . 1 871 . 80 TRP HA H 4.20 . 1 872 . 80 TRP HB2 H 2.92 . 2 873 . 80 TRP HB3 H 3.16 . 2 874 . 80 TRP N N 121.35 . 1 875 . 80 TRP NE1 N 127.8 . 1 876 . 80 TRP HE1 H 9.485 . 1 877 . 80 TRP HZ2 H 6.712 . 1 878 . 80 TRP CZ2 C 124.1 . 1 879 . 80 TRP HH2 H 6.842 . 1 880 . 80 TRP HE3 H 7.13 . 1 881 . 80 TRP CE3 C 131.9 . 1 882 . 80 TRP HD1 H 7.04 . 1 883 . 80 TRP CD1 C 127.2 . 1 884 . 80 TRP CH2 C 113.6 . 1 885 . 81 ALA H H 8.05 . 1 886 . 81 ALA C C 170.8 . 1 887 . 81 ALA CA C 54.62 . 1 888 . 81 ALA CB C 18.05 . 1 889 . 81 ALA HA H 3.757 . 1 890 . 81 ALA HB H 1.422 . 1 891 . 81 ALA N N 119.1 . 1 892 . 82 ARG H H 7.30 . 1 893 . 82 ARG C C 172.9 . 1 894 . 82 ARG CA C 58.4 . 1 895 . 82 ARG CB C 30.52 . 1 896 . 82 ARG CG C 27.215 . 1 897 . 82 ARG CD C 43.71 . 1 898 . 82 ARG HA H 4.04 . 1 899 . 82 ARG HB2 H 1.91 . 2 900 . 82 ARG HB3 H 1.87 . 2 901 . 82 ARG HG2 H 1.81 . 2 902 . 82 ARG HG3 H 1.573 . 2 903 . 82 ARG HD2 H 3.255 . 2 904 . 82 ARG HD3 H 3.22 . 2 905 . 82 ARG N N 116.3 . 1 906 . 83 ASP H H 7.84 . 1 907 . 83 ASP C C 172.8 . 1 908 . 83 ASP CA C 56.5 . 1 909 . 83 ASP CB C 41.6 . 1 910 . 83 ASP HA H 4.406 . 1 911 . 83 ASP HB2 H 2.505 . 2 912 . 83 ASP HB3 H 2.50 . 2 913 . 83 ASP N N 119.9 . 1 914 . 84 ARG H H 7.96 . 1 915 . 84 ARG C C 173.0 . 1 916 . 84 ARG CA C 57.8 . 1 917 . 84 ARG CB C 29.67 . 1 918 . 84 ARG CG C 25.89 . 1 919 . 84 ARG CD C 43.2 . 1 920 . 84 ARG HA H 3.467 . 1 921 . 84 ARG HB2 H 1.158 . 2 922 . 84 ARG HB3 H 0.997 . 2 923 . 84 ARG HG2 H 0.85 . 1 924 . 84 ARG HG3 H 0.85 . 1 925 . 84 ARG HD2 H 2.454 . 2 926 . 84 ARG HD3 H 2.44 . 2 927 . 84 ARG N N 119.18 . 1 928 . 85 LYS H H 7.57 . 1 929 . 85 LYS C C 174.1 . 1 930 . 85 LYS CA C 57.90 . 1 931 . 85 LYS CB C 32.2 . 1 932 . 85 LYS CD C 29.3 . 1 933 . 85 LYS CG C 24.78 . 1 934 . 85 LYS CE C 42.01 . 1 935 . 85 LYS HA H 3.99 . 1 936 . 85 LYS HB2 H 1.78 . 1 937 . 85 LYS HB3 H 1.78 . 1 938 . 85 LYS HG2 H 1.62 . 1 939 . 85 LYS HG3 H 1.62 . 1 940 . 85 LYS HD2 H 1.283 . 2 941 . 85 LYS HD3 H 1.37 . 2 942 . 85 LYS HE2 H 2.90 . 1 943 . 85 LYS HE3 H 2.90 . 1 944 . 85 LYS N N 119.0 . 1 945 . 86 LEU H H 7.82 . 1 946 . 86 LEU CA C 56.1 . 1 947 . 86 LEU CB C 42.2 . 1 948 . 86 LEU CG C 27.1 . 1 949 . 86 LEU CD1 C 24.8 . 2 950 . 86 LEU CD2 C 23.05 . 2 951 . 86 LEU HA H 4.19 . 1 952 . 86 LEU HB2 H 1.55 . 2 953 . 86 LEU HB3 H 1.65 . 2 954 . 86 LEU HG H 1.59 . 1 955 . 86 LEU HD1 H 0.856 . 2 956 . 86 LEU HD2 H 0.808 . 2 957 . 86 LEU N N 119.97 . 1 958 . 87 ASN CA C 53.9 . 1 959 . 87 ASN CB C 39.36 . 1 960 . 87 ASN HA H 4.611 . 1 961 . 87 ASN HB2 H 2.74 . 2 962 . 87 ASN HB3 H 2.538 . 2 963 . 87 ASN N N 116.625 . 1 964 . 87 ASN H H 7.96 . 1 965 . 87 ASN HD21 H 6.80 . 2 966 . 87 ASN HD22 H 7.37 . 2 967 . 87 ASN ND2 N 113.6 . 1 968 . 88 GLY C C 174.8 . 1 969 . 88 GLY CA C 45.898 . 1 970 . 88 GLY HA2 H 3.83 . 1 971 . 88 GLY HA3 H 3.83 . 1 972 . 88 GLY N N 108.4 . 1 973 . 88 GLY H H 8.02 . 1 974 . 89 PHE H H 7.92 . 1 975 . 89 PHE C C 174.5 . 1 976 . 89 PHE CA C 58.5 . 1 977 . 89 PHE CB C 39.3 . 1 978 . 89 PHE HA H 4.45 . 1 979 . 89 PHE HB2 H 2.94 . 2 980 . 89 PHE HB3 H 3.034 . 2 981 . 89 PHE N N 119.903 . 1 982 . 89 PHE HD2 H 7.138 . 1 983 . 89 PHE HD1 H 7.138 . 1 984 . 89 PHE HE1 H 7.225 . 1 985 . 89 PHE HE2 H 7.225 . 1 986 . 89 PHE CD1 C 129.8 . 1 987 . 89 PHE CE1 C 131.6 . 1 988 . 89 PHE CD2 C 129.8 . 1 989 . 89 PHE CE2 C 131.6 . 1 990 . 90 LEU H H 8.01 . 1 991 . 90 LEU N N 122.5 . 1 992 . 90 LEU CA C 55.3 . 1 993 . 90 LEU CB C 42.3 . 1 994 . 90 LEU CG C 26.94 . 1 995 . 90 LEU CD1 C 24.9 . 2 996 . 90 LEU CD2 C 23.26 . 2 997 . 90 LEU HA H 4.17 . 1 998 . 90 LEU HB2 H 1.46 . 1 999 . 90 LEU HB3 H 1.46 . 1 1000 . 90 LEU HG H 1.463 . 1 1001 . 90 LEU HD1 H 0.83 . 1 1002 . 90 LEU HD2 H 0.80 . 1 1003 . 91 GLU H H 8.147 . 1 1004 . 91 GLU N N 120.8 . 1 1005 . 91 GLU HA H 4.10 . 1 1006 . 91 GLU HB2 H 1.87 . 1 1007 . 91 GLU HB3 H 1.87 . 1 1008 . 91 GLU HG2 H 2.156 . 1 1009 . 91 GLU HG3 H 2.156 . 1 1010 . 91 GLU CA C 56.7 . 1 1011 . 91 GLU CB C 30.19 . 1 1012 . 91 GLU CG C 36.3 . 1 1013 . 92 HIS H H 8.255 . 1 1014 . 92 HIS CA C 55.80 . 1 1015 . 92 HIS CB C 29.76 . 1 1016 . 92 HIS N N 119.11 . 1 1017 . 92 HIS HA H 4.606 . 1 1018 . 92 HIS HB2 H 3.148 . 1 1019 . 92 HIS HB3 H 3.148 . 1 1020 . 92 HIS HD2 H 6.35 . 1 1021 . 93 HIS H H 8.24 . 1 1022 . 93 HIS CA C 57.13 . 1 1023 . 93 HIS CB C 29.91 . 1 1024 . 93 HIS N N 125.3 . 1 1025 . 93 HIS HA H 4.448 . 1 1026 . 93 HIS HB2 H 3.10 . 2 1027 . 93 HIS HB3 H 3.213 . 2 stop_ save_