data_6869 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of C-Terminal 14 kDa Domain of the tau subunit from Escherichia coli DNA Polymerase III ; _BMRB_accession_number 6869 _BMRB_flat_file_name bmr6869.str _Entry_type original _Submission_date 2005-10-20 _Accession_date 2005-11-10 _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 Jergic S. . . 2 Dixon N. E. . 3 Otting G. . . 4 Su X. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 736 "13C chemical shifts" 501 "15N chemical shifts" 135 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-03-28 original author 'original release' 2007-11-15 update BMRB 'complete entry citation' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The unstructured C-terminus of the {tau} subunit of Escherichia coli DNA polymerase III holoenzyme is the site of interaction with the {alpha} subunit ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17355988 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jergic S. . . 2 Ozawa K. . . 3 Williams N. K. . 4 Su X. C. . 5 Scott D. D. . 6 Hamdan S. M. . 7 Crowther J. A. . 8 Otting G. . . 9 Dixon N. E. . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 35 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2813 _Page_last 2824 _Year 2007 _Details . loop_ _Keyword 'c-terminus of polymerase III tau subunit' KH-fold stop_ save_ ################################## # Molecular system description # ################################## save_system_tau14 _Saveframe_category molecular_system _Mol_system_name 'DNA polymerase III subunit tau' _Abbreviation_common 'DNA polymerase III subunit tau' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DNA polymerase III subunit tau' $tau14 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_tau14 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'DNA polymerase III subunit tau' _Abbreviation_common 'DNA polymerase III subunit tau' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; MKALEHEKTPELAAKLAAEA IERDPWAAQVSQLSLPKLVE QVALNAWKEESDNAVCLHLR SSQRHLNNRGAQQKLAEALS MLKGSTVELTIVEDDNPAVR TPLEWRQAIYEEKLAQARES IIADNNIQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 ALA 4 LEU 5 GLU 6 HIS 7 GLU 8 LYS 9 THR 10 PRO 11 GLU 12 LEU 13 ALA 14 ALA 15 LYS 16 LEU 17 ALA 18 ALA 19 GLU 20 ALA 21 ILE 22 GLU 23 ARG 24 ASP 25 PRO 26 TRP 27 ALA 28 ALA 29 GLN 30 VAL 31 SER 32 GLN 33 LEU 34 SER 35 LEU 36 PRO 37 LYS 38 LEU 39 VAL 40 GLU 41 GLN 42 VAL 43 ALA 44 LEU 45 ASN 46 ALA 47 TRP 48 LYS 49 GLU 50 GLU 51 SER 52 ASP 53 ASN 54 ALA 55 VAL 56 CYS 57 LEU 58 HIS 59 LEU 60 ARG 61 SER 62 SER 63 GLN 64 ARG 65 HIS 66 LEU 67 ASN 68 ASN 69 ARG 70 GLY 71 ALA 72 GLN 73 GLN 74 LYS 75 LEU 76 ALA 77 GLU 78 ALA 79 LEU 80 SER 81 MET 82 LEU 83 LYS 84 GLY 85 SER 86 THR 87 VAL 88 GLU 89 LEU 90 THR 91 ILE 92 VAL 93 GLU 94 ASP 95 ASP 96 ASN 97 PRO 98 ALA 99 VAL 100 ARG 101 THR 102 PRO 103 LEU 104 GLU 105 TRP 106 ARG 107 GLN 108 ALA 109 ILE 110 TYR 111 GLU 112 GLU 113 LYS 114 LEU 115 ALA 116 GLN 117 ALA 118 ARG 119 GLU 120 SER 121 ILE 122 ILE 123 ALA 124 ASP 125 ASN 126 ASN 127 ILE 128 GLN 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 2AYA "Solution Structure Of The C-Terminal 14 Kda Domain Of The Tau Subunit From Escherichia Coli Dna Polymerase Iii" 100.00 128 100.00 100.00 1.37e-84 DBJ BAB33946 "DNA polymerase III tau and gamma subunits [Escherichia coli O157:H7 str. Sakai]" 99.22 643 99.21 99.21 2.89e-77 DBJ BAE76249 "DNA polymerase III/DNA elongation factor III, tau and gamma subunits [Escherichia coli str. K-12 substr. W3110]" 99.22 643 100.00 100.00 1.03e-78 DBJ BAG76019 "DNA polymerase III tau and gamma subunits [Escherichia coli SE11]" 99.22 643 100.00 100.00 1.03e-78 DBJ BAI23844 "DNA polymerase III/DNA elongation factor III, tau and gamma subunits [Escherichia coli O26:H11 str. 11368]" 99.22 643 98.43 98.43 2.70e-76 DBJ BAI29314 "DNA polymerase III/DNA elongation factor III, tau and gamma subunits [Escherichia coli O103:H2 str. 12009]" 99.22 643 98.43 98.43 2.70e-76 EMBL CAA27827 "unnamed protein product [Escherichia coli]" 99.22 643 100.00 100.00 1.03e-78 EMBL CAA28174 "dnaZX protein (AA 1-643) [Escherichia coli]" 99.22 643 100.00 100.00 1.03e-78 EMBL CAA28175 "alternate dnaZX protein (AA 1-620) [Escherichia coli]" 99.22 620 100.00 100.00 5.07e-79 EMBL CAP75003 "DNA polymerase III subunit tau [Escherichia coli LF82]" 99.22 643 99.21 99.21 1.02e-77 EMBL CAQ30943 "DNA polymerase III, tau subunit, subunit of DNA polymerase III, tau subunit dimer and DNA polymerase III, holoenzyme [Escherich" 99.22 643 100.00 100.00 1.03e-78 GB AAA23457 "dnaX ORF [Escherichia coli]" 99.22 643 100.00 100.00 1.03e-78 GB AAB40224 "dna polymerase III subunits gamma and tau [Escherichia coli]" 99.22 643 100.00 100.00 1.03e-78 GB AAC73572 "DNA polymerase III/DNA elongation factor III, tau and gamma subunits [Escherichia coli str. K-12 substr. MG1655]" 99.22 643 100.00 100.00 1.03e-78 GB AAG54819 "DNA polymerase III, tau and gamma subunits; DNA elongation factor III [Escherichia coli O157:H7 str. EDL933]" 99.22 643 99.21 99.21 2.89e-77 GB AAN42070 "DNA polymerase III, tau and gamma subunits; DNA elongation factor III [Shigella flexneri 2a str. 301]" 99.22 641 99.21 99.21 3.98e-78 REF NP_286211 "DNA polymerase III subunits gamma and tau [Escherichia coli O157:H7 str. EDL933]" 99.22 643 99.21 99.21 2.89e-77 REF NP_308550 "DNA polymerase III subunits gamma and tau [Escherichia coli O157:H7 str. Sakai]" 99.22 643 99.21 99.21 2.89e-77 REF NP_415003 "DNA polymerase III/DNA elongation factor III, tau and gamma subunits [Escherichia coli str. K-12 substr. MG1655]" 99.22 643 100.00 100.00 1.03e-78 REF NP_706363 "DNA polymerase III subunits gamma and tau [Shigella flexneri 2a str. 301]" 99.22 641 99.21 99.21 3.98e-78 REF NP_752523 "DNA polymerase III subunits gamma and tau [Escherichia coli CFT073]" 99.22 643 99.21 99.21 1.02e-77 SP P06710 "RecName: Full=DNA polymerase III subunit tau; AltName: Full=DNA polymerase III subunit gamma [Escherichia coli K-12]" 99.22 643 100.00 100.00 1.03e-78 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $tau14 '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 $tau14 '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 $tau14 1.8 mM '[U-15N; U-13C]' 'phosphate buffer' 5 mM . NaCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $tau14 0.6 mM '[U-10% 13C]' 'phosphate buffer' 5 mM . NaCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $tau14 1.8 mM . 'phosphate buffer' 5 mM . NaCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $tau14 1.8 mM . 'phosphate buffer' 5 mM . NaCl 100 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_topspin _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Task processing stop_ _Details Bruker save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details Guentert save_ save_prosa _Saveframe_category software _Name PROSA _Version 6.1 loop_ _Task processing stop_ _Details Guentert save_ save_OPAL _Saveframe_category software _Name OPAL _Version 2.6 loop_ _Task refinement stop_ _Details Luginbuehl save_ save_cara _Saveframe_category software _Name CARA _Version 1.2 loop_ _Task 'data analysis' stop_ _Details Damberger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CACB(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CACB(CO)NH _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_3D_13C-separated_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_13C-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label . save_ save_2D_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CACB(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 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 'ionic strength' 100 . mM pH 6.8 . pH pressure 1 . atm temperature 303 . 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_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 'DNA polymerase III subunit tau' _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 176.0 0.10 1 2 . 2 LYS CA C 56.5 0.10 1 3 . 2 LYS CB C 32.8 0.10 1 4 . 2 LYS C C 175.5 0.10 1 5 . 3 ALA N N 125.9 0.10 1 6 . 3 ALA H H 8.40 0.02 1 7 . 3 ALA CA C 52.3 0.10 1 8 . 3 ALA HA H 4.25 0.02 1 9 . 3 ALA HB H 1.33 0.02 1 10 . 3 ALA CB C 19.2 0.10 1 11 . 3 ALA C C 177.3 0.10 1 12 . 4 LEU N N 121.3 0.10 1 13 . 4 LEU H H 8.24 0.02 1 14 . 4 LEU CA C 54.8 0.10 1 15 . 4 LEU HA H 4.25 0.02 1 16 . 4 LEU CB C 41.7 0.10 1 17 . 4 LEU HB2 H 1.58 0.02 2 18 . 4 LEU HB3 H 1.53 0.02 2 19 . 4 LEU CG C 26.8 0.10 1 20 . 4 LEU HG H 1.47 0.02 1 21 . 4 LEU HD1 H 0.87 0.02 2 22 . 4 LEU HD2 H 0.81 0.02 2 23 . 4 LEU CD1 C 24.9 0.10 1 24 . 4 LEU CD2 C 23.5 0.10 1 25 . 4 LEU C C 177.2 0.10 1 26 . 5 GLU N N 121.3 0.10 1 27 . 5 GLU H H 8.37 0.02 1 28 . 5 GLU CA C 56.9 0.10 1 29 . 5 GLU HA H 4.15 0.02 1 30 . 5 GLU CB C 30.1 0.10 1 31 . 5 GLU HB2 H 1.94 0.02 2 32 . 5 GLU HB3 H 1.89 0.02 2 33 . 5 GLU HG2 H 2.19 0.02 2 34 . 5 GLU HG3 H 2.16 0.02 2 35 . 5 GLU C C 175.0 0.10 1 36 . 6 HIS N N 118.5 0.10 1 37 . 6 HIS H H 8.14 0.02 1 38 . 6 HIS CA C 56.5 0.10 1 39 . 6 HIS HA H 4.39 0.02 1 40 . 6 HIS CB C 30.0 0.10 1 41 . 6 HIS HB2 H 3.00 0.02 1 42 . 6 HIS HB3 H 3.00 0.02 1 43 . 6 HIS C C 176.4 0.10 1 44 . 7 GLU N N 121.1 0.10 1 45 . 7 GLU H H 8.17 0.02 1 46 . 7 GLU CA C 56.4 0.10 1 47 . 7 GLU HA H 4.15 0.02 1 48 . 7 GLU CB C 30.1 0.10 1 49 . 7 GLU C C 177.4 0.10 1 50 . 8 LYS N N 121.5 0.10 1 51 . 8 LYS H H 8.22 0.02 1 52 . 8 LYS CA C 56.2 0.10 1 53 . 8 LYS HA H 4.33 0.02 1 54 . 8 LYS CB C 32.8 0.10 1 55 . 8 LYS HB2 H 1.81 0.02 2 56 . 8 LYS HB3 H 1.73 0.02 2 57 . 8 LYS HG2 H 1.40 0.02 2 58 . 8 LYS HG3 H 1.29 0.02 2 59 . 8 LYS HD2 H 1.53 0.02 2 60 . 8 LYS HD3 H 1.51 0.02 2 61 . 8 LYS HE2 H 2.74 0.02 2 62 . 8 LYS HE3 H 2.65 0.02 2 63 . 8 LYS C C 176.3 0.10 1 64 . 9 THR N N 114.5 0.10 1 65 . 9 THR H H 7.79 0.02 1 66 . 9 THR CA C 59.8 0.10 1 67 . 9 THR HA H 4.63 0.02 1 68 . 9 THR CB C 69.1 0.10 1 69 . 9 THR HB H 4.47 0.02 1 70 . 9 THR HG2 H 1.29 0.02 1 71 . 10 PRO CD C 50.5 0.10 1 72 . 10 PRO CA C 64.7 0.10 1 73 . 10 PRO HA H 4.30 0.02 1 74 . 10 PRO CB C 31.7 0.10 1 75 . 10 PRO HB2 H 2.35 0.02 2 76 . 10 PRO HB3 H 2.13 0.02 2 77 . 10 PRO CG C 27.6 0.10 1 78 . 10 PRO HG2 H 2.00 0.02 2 79 . 10 PRO HG3 H 1.93 0.02 2 80 . 10 PRO HD2 H 3.83 0.02 1 81 . 10 PRO HD3 H 3.83 0.02 1 82 . 10 PRO C C 178.8 0.10 1 83 . 11 GLU N N 118.7 0.10 1 84 . 11 GLU H H 8.77 0.02 1 85 . 11 GLU CA C 59.2 0.10 1 86 . 11 GLU HA H 4.10 0.02 1 87 . 11 GLU CB C 29.1 0.10 1 88 . 11 GLU HB2 H 2.05 0.02 2 89 . 11 GLU HB3 H 1.98 0.02 2 90 . 11 GLU CG C 36.5 0.10 1 91 . 11 GLU HG2 H 2.33 0.02 2 92 . 11 GLU HG3 H 2.28 0.02 2 93 . 11 GLU C C 178.3 0.10 1 94 . 12 LEU N N 122.0 0.10 1 95 . 12 LEU H H 7.80 0.02 1 96 . 12 LEU CA C 57.0 0.10 1 97 . 12 LEU HA H 4.20 0.02 1 98 . 12 LEU CB C 41.6 0.10 1 99 . 12 LEU HB2 H 1.68 0.02 1 100 . 12 LEU HB3 H 1.79 0.02 1 101 . 12 LEU CG C 27.2 0.10 1 102 . 12 LEU HG H 1.55 0.02 1 103 . 12 LEU HD1 H 1.00 0.02 1 104 . 12 LEU HD2 H 0.97 0.02 1 105 . 12 LEU CD1 C 25.3 0.10 1 106 . 12 LEU CD2 C 23.3 0.10 1 107 . 12 LEU C C 178.1 0.10 1 108 . 13 ALA N N 120.9 0.10 1 109 . 13 ALA H H 8.29 0.02 1 110 . 13 ALA CA C 55.5 0.10 1 111 . 13 ALA HA H 3.91 0.02 1 112 . 13 ALA HB H 1.42 0.02 1 113 . 13 ALA CB C 18.1 0.10 1 114 . 13 ALA C C 180.2 0.10 1 115 . 14 ALA N N 119.8 0.10 1 116 . 14 ALA H H 7.95 0.02 1 117 . 14 ALA CA C 54.9 0.10 1 118 . 14 ALA HA H 4.13 0.02 1 119 . 14 ALA HB H 1.47 0.02 1 120 . 14 ALA CB C 18.1 0.10 1 121 . 14 ALA C C 180.4 0.10 1 122 . 15 LYS N N 120.7 0.10 1 123 . 15 LYS H H 7.80 0.02 1 124 . 15 LYS CA C 58.8 0.10 1 125 . 15 LYS HA H 4.17 0.02 1 126 . 15 LYS CB C 32.4 0.10 1 127 . 15 LYS HB2 H 2.00 0.02 1 128 . 15 LYS HB3 H 2.03 0.02 1 129 . 15 LYS CG C 29.0 0.10 1 130 . 15 LYS HG2 H 1.62 0.02 2 131 . 15 LYS HG3 H 1.47 0.02 2 132 . 15 LYS CD C 32.4 0.10 1 133 . 15 LYS HD2 H 1.79 0.02 2 134 . 15 LYS HD3 H 1.69 0.02 2 135 . 15 LYS CE C 41.8 0.10 1 136 . 15 LYS HE2 H 2.96 0.02 1 137 . 15 LYS HE3 H 2.96 0.02 1 138 . 15 LYS C C 179.0 0.10 1 139 . 16 LEU N N 118.7 0.10 1 140 . 16 LEU H H 8.41 0.02 1 141 . 16 LEU CA C 57.5 0.10 1 142 . 16 LEU HA H 4.05 0.02 1 143 . 16 LEU CB C 41.5 0.10 1 144 . 16 LEU HB2 H 1.93 0.02 1 145 . 16 LEU HB3 H 1.37 0.02 1 146 . 16 LEU CG C 25.9 0.10 1 147 . 16 LEU HG H 1.34 0.02 1 148 . 16 LEU HD1 H 0.93 0.02 1 149 . 16 LEU HD2 H 0.84 0.02 1 150 . 16 LEU CD1 C 21.6 0.10 1 151 . 16 LEU CD2 C 19.0 0.10 1 152 . 16 LEU C C 178.9 0.10 1 153 . 17 ALA N N 119.8 0.10 1 154 . 17 ALA H H 7.94 0.02 1 155 . 17 ALA CA C 55.5 0.10 1 156 . 17 ALA HA H 3.91 0.02 1 157 . 17 ALA HB H 1.41 0.02 1 158 . 17 ALA CB C 18.0 0.10 1 159 . 17 ALA C C 179.8 0.10 1 160 . 18 ALA N N 119.8 0.10 1 161 . 18 ALA H H 7.75 0.02 1 162 . 18 ALA CA C 54.8 0.10 1 163 . 18 ALA HA H 4.10 0.02 1 164 . 18 ALA HB H 1.51 0.02 1 165 . 18 ALA CB C 18.0 0.10 1 166 . 18 ALA C C 180.4 0.10 1 167 . 19 GLU N N 119.1 0.10 1 168 . 19 GLU H H 8.27 0.02 1 169 . 19 GLU CA C 59.5 0.10 1 170 . 19 GLU HA H 4.07 0.02 1 171 . 19 GLU CB C 29.6 0.10 1 172 . 19 GLU HB2 H 2.10 0.02 1 173 . 19 GLU HB3 H 2.10 0.02 1 174 . 19 GLU CG C 36.8 0.10 1 175 . 19 GLU HG2 H 2.47 0.02 2 176 . 19 GLU HG3 H 2.23 0.02 2 177 . 19 GLU C C 178.7 0.10 1 178 . 20 ALA N N 122.6 0.10 1 179 . 20 ALA H H 8.17 0.02 1 180 . 20 ALA CA C 55.7 0.10 1 181 . 20 ALA HA H 3.63 0.02 1 182 . 20 ALA HB H 1.42 0.02 1 183 . 20 ALA CB C 18.4 0.10 1 184 . 20 ALA C C 178.4 0.10 1 185 . 21 ILE N N 116.3 0.10 1 186 . 21 ILE H H 7.21 0.02 1 187 . 21 ILE CA C 64.9 0.10 1 188 . 21 ILE HA H 3.42 0.02 1 189 . 21 ILE CB C 38.2 0.10 1 190 . 21 ILE HB H 1.93 0.02 1 191 . 21 ILE HG2 H 0.79 0.02 1 192 . 21 ILE CG2 C 16.4 0.10 1 193 . 21 ILE HG12 H 1.53 0.02 2 194 . 21 ILE HG13 H 1.44 0.02 2 195 . 21 ILE HD1 H 0.87 0.02 1 196 . 21 ILE CD1 C 14.0 0.10 1 197 . 21 ILE C C 176.2 0.10 1 198 . 22 GLU N N 116.5 0.10 1 199 . 22 GLU H H 7.06 0.02 1 200 . 22 GLU CA C 57.8 0.10 1 201 . 22 GLU HA H 3.93 0.02 1 202 . 22 GLU CB C 29.8 0.10 1 203 . 22 GLU HB2 H 2.07 0.02 2 204 . 22 GLU HB3 H 2.04 0.02 2 205 . 22 GLU CG C 36.1 0.10 1 206 . 22 GLU HG2 H 2.35 0.02 2 207 . 22 GLU HG3 H 2.17 0.02 2 208 . 22 GLU C C 177.7 0.10 1 209 . 23 ARG N N 115.2 0.10 1 210 . 23 ARG H H 7.18 0.02 1 211 . 23 ARG CA C 55.8 0.10 1 212 . 23 ARG HA H 3.98 0.02 1 213 . 23 ARG CB C 30.9 0.10 1 214 . 23 ARG HB2 H 0.93 0.02 1 215 . 23 ARG HB3 H 0.86 0.02 1 216 . 23 ARG CG C 26.78 0.10 1 217 . 23 ARG HG2 H 1.39 0.02 1 218 . 23 ARG HG3 H 1.39 0.02 1 219 . 23 ARG CD C 42.6 0.10 1 220 . 23 ARG HD2 H 3.00 0.02 2 221 . 23 ARG HD3 H 2.90 0.02 2 222 . 23 ARG HE H 7.26 0.02 1 223 . 23 ARG C C 176.5 0.10 1 224 . 24 ASP N N 119.1 0.10 1 225 . 24 ASP H H 7.56 0.02 1 226 . 24 ASP CA C 50.9 0.10 1 227 . 24 ASP HA H 5.09 0.02 1 228 . 24 ASP CB C 43.8 0.10 1 229 . 24 ASP HB2 H 1.12 0.02 1 230 . 24 ASP HB3 H 2.40 0.02 1 231 . 25 PRO CD C 51.3 0.10 1 232 . 25 PRO CA C 64.8 0.10 1 233 . 25 PRO HA H 4.31 0.02 1 234 . 25 PRO CB C 32.5 0.10 1 235 . 25 PRO HB2 H 2.41 0.02 1 236 . 25 PRO HB3 H 2.41 0.02 1 237 . 25 PRO CG C 27.1 0.10 1 238 . 25 PRO HG2 H 2.19 0.02 2 239 . 25 PRO HG3 H 2.04 0.02 2 240 . 25 PRO HD2 H 3.95 0.02 1 241 . 25 PRO HD3 H 3.84 0.02 1 242 . 25 PRO C C 179.2 0.10 1 243 . 26 TRP N N 120.9 0.10 1 244 . 26 TRP H H 8.65 0.02 1 245 . 26 TRP CA C 58.9 0.10 1 246 . 26 TRP HA H 5.21 0.02 1 247 . 26 TRP CB C 30.8 0.10 1 248 . 26 TRP HB2 H 3.38 0.02 1 249 . 26 TRP HB3 H 3.73 0.02 1 250 . 26 TRP NE1 N 128.3 0.10 1 251 . 26 TRP HD1 H 8.09 0.02 1 252 . 26 TRP HE3 H 7.91 0.02 1 253 . 26 TRP HE1 H 9.68 0.02 1 254 . 26 TRP HZ3 H 6.93 0.02 1 255 . 26 TRP HZ2 H 7.03 0.02 1 256 . 26 TRP HH2 H 6.67 0.02 1 257 . 26 TRP C C 176.6 0.10 1 258 . 27 ALA N N 122.4 0.10 1 259 . 27 ALA H H 8.33 0.02 1 260 . 27 ALA CA C 55.8 0.10 1 261 . 27 ALA HA H 3.42 0.02 1 262 . 27 ALA HB H 1.45 0.02 1 263 . 27 ALA CB C 17.1 0.10 1 264 . 27 ALA C C 180.1 0.10 1 265 . 28 ALA N N 118.9 0.10 1 266 . 28 ALA H H 8.23 0.02 1 267 . 28 ALA CA C 55.5 0.10 1 268 . 28 ALA HA H 4.00 0.02 1 269 . 28 ALA HB H 1.62 0.02 1 270 . 28 ALA CB C 17.6 0.10 1 271 . 28 ALA C C 180.6 0.10 1 272 . 29 GLN N N 122.2 0.10 1 273 . 29 GLN H H 8.26 0.02 1 274 . 29 GLN CA C 59.8 0.10 1 275 . 29 GLN HA H 3.93 0.02 1 276 . 29 GLN CB C 29.1 0.10 1 277 . 29 GLN HB2 H 2.46 0.02 1 278 . 29 GLN HB3 H 2.10 0.02 1 279 . 29 GLN CG C 35.1 0.10 1 280 . 29 GLN HG2 H 2.61 0.02 2 281 . 29 GLN HG3 H 2.19 0.02 2 282 . 29 GLN NE2 N 109.7 0.10 1 283 . 29 GLN HE21 H 7.15 0.02 1 284 . 29 GLN HE22 H 6.97 0.02 1 285 . 29 GLN C C 178.5 0.10 1 286 . 30 VAL N N 118.7 0.10 1 287 . 30 VAL H H 8.50 0.02 1 288 . 30 VAL CA C 66.9 0.10 1 289 . 30 VAL HA H 2.85 0.02 1 290 . 30 VAL CB C 31.0 0.10 1 291 . 30 VAL HB H 1.50 0.02 1 292 . 30 VAL HG1 H 0.55 0.02 1 293 . 30 VAL HG2 H -0.54 0.02 1 294 . 30 VAL CG1 C 23.0 0.10 1 295 . 30 VAL CG2 C 22.0 0.10 1 296 . 30 VAL C C 178.7 0.10 1 297 . 31 SER N N 112.8 0.10 1 298 . 31 SER H H 7.28 0.02 1 299 . 31 SER CA C 60.8 0.10 1 300 . 31 SER HA H 4.20 0.02 1 301 . 31 SER CB C 63.2 0.10 1 302 . 31 SER HB2 H 3.92 0.02 2 303 . 31 SER HB3 H 3.85 0.02 2 304 . 31 SER C C 175.1 0.10 1 305 . 32 GLN N N 119.8 0.10 1 306 . 32 GLN H H 7.50 0.02 1 307 . 32 GLN CA C 56.1 0.10 1 308 . 32 GLN HA H 4.30 0.02 1 309 . 32 GLN CB C 30.1 0.10 1 310 . 32 GLN HB2 H 2.25 0.02 1 311 . 32 GLN HB3 H 2.12 0.02 1 312 . 32 GLN CG C 30.8 0.10 1 313 . 32 GLN HG2 H 2.43 0.02 2 314 . 32 GLN HG3 H 2.33 0.02 2 315 . 32 GLN NE2 N 110.8 0.10 1 316 . 32 GLN HE21 H 7.10 0.02 1 317 . 32 GLN HE22 H 6.73 0.02 1 318 . 32 GLN C C 176.5 0.10 1 319 . 33 LEU N N 118.9 0.10 1 320 . 33 LEU H H 7.56 0.02 1 321 . 33 LEU CA C 54.8 0.10 1 322 . 33 LEU HA H 4.30 0.02 1 323 . 33 LEU CB C 43.2 0.10 1 324 . 33 LEU HB2 H 1.86 0.02 1 325 . 33 LEU HB3 H 1.23 0.02 1 326 . 33 LEU HG H 2.18 0.02 1 327 . 33 LEU HD1 H 0.77 0.02 1 328 . 33 LEU HD2 H 0.74 0.02 1 329 . 33 LEU CD1 C 23.1 0.10 1 330 . 33 LEU CD2 C 25.7 0.10 1 331 . 33 LEU C C 175.9 0.10 1 332 . 34 SER N N 115.6 0.10 1 333 . 34 SER H H 8.25 0.02 1 334 . 34 SER CA C 57.0 0.10 1 335 . 34 SER HA H 4.34 0.02 1 336 . 34 SER CB C 62.2 0.10 1 337 . 34 SER HB2 H 3.88 0.02 2 338 . 34 SER HB3 H 3.71 0.02 2 339 . 34 SER C C 174.1 0.10 1 340 . 35 LEU N N 123.3 0.10 1 341 . 35 LEU H H 8.69 0.02 1 342 . 35 LEU CA C 52.0 0.10 1 343 . 35 LEU HA H 4.64 0.02 1 344 . 35 LEU CB C 43.8 0.10 1 345 . 35 LEU HB2 H 1.53 0.02 1 346 . 35 LEU HB3 H 1.17 0.02 1 347 . 35 LEU HG H 1.15 0.02 1 348 . 35 LEU HD1 H 0.79 0.02 2 349 . 35 LEU HD2 H 0.73 0.02 2 350 . 36 PRO CA C 62.2 0.10 1 351 . 36 PRO HA H 4.56 0.02 1 352 . 36 PRO CB C 32.2 0.10 1 353 . 36 PRO HB2 H 1.93 0.02 1 354 . 36 PRO HB3 H 2.54 0.02 1 355 . 36 PRO HG2 H 2.16 0.02 1 356 . 36 PRO HG3 H 2.16 0.02 1 357 . 36 PRO HD2 H 3.20 0.02 1 358 . 36 PRO HD3 H 3.20 0.02 1 359 . 36 PRO C C 177.7 0.10 1 360 . 37 LYS N N 124.8 0.10 1 361 . 37 LYS H H 8.74 0.02 1 362 . 37 LYS CA C 60.3 0.10 1 363 . 37 LYS HA H 4.04 0.02 1 364 . 37 LYS CB C 32.5 0.10 1 365 . 37 LYS HB2 H 1.93 0.02 2 366 . 37 LYS HB3 H 1.79 0.02 2 367 . 37 LYS CG C 24.3 0.10 1 368 . 37 LYS HG2 H 1.70 0.02 2 369 . 37 LYS HG3 H 1.54 0.02 2 370 . 37 LYS CD C 28.5 0.10 1 371 . 37 LYS CE C 41.9 0.10 1 372 . 37 LYS C C 178.6 0.10 1 373 . 38 LEU N N 116.7 0.10 1 374 . 38 LEU H H 8.95 0.02 1 375 . 38 LEU CA C 57.8 0.10 1 376 . 38 LEU HA H 4.13 0.02 1 377 . 38 LEU CB C 41.2 0.10 1 378 . 38 LEU HB2 H 1.74 0.02 1 379 . 38 LEU HB3 H 1.55 0.02 1 380 . 38 LEU CG C 27.1 0.10 1 381 . 38 LEU HG H 1.01 0.02 1 382 . 38 LEU HD1 H 0.92 0.02 1 383 . 38 LEU HD2 H 0.85 0.02 1 384 . 38 LEU CD1 C 25.0 0.10 1 385 . 38 LEU CD2 C 22.2 0.10 1 386 . 38 LEU C C 178.5 0.10 1 387 . 39 VAL N N 118.0 0.10 1 388 . 39 VAL H H 7.27 0.02 1 389 . 39 VAL CA C 65.0 0.10 1 390 . 39 VAL HA H 3.79 0.02 1 391 . 39 VAL CB C 31.7 0.10 1 392 . 39 VAL HB H 2.04 0.02 1 393 . 39 VAL HG1 H 1.06 0.02 1 394 . 39 VAL HG2 H 1.01 0.02 1 395 . 39 VAL CG1 C 23.4 0.10 1 396 . 39 VAL CG2 C 22.5 0.10 1 397 . 39 VAL C C 177.8 0.10 1 398 . 40 GLU N N 123.3 0.10 1 399 . 40 GLU H H 8.75 0.02 1 400 . 40 GLU CA C 59.8 0.10 1 401 . 40 GLU HA H 3.64 0.02 1 402 . 40 GLU CB C 29.6 0.10 1 403 . 40 GLU HB2 H 1.80 0.02 1 404 . 40 GLU HB3 H 2.22 0.02 1 405 . 40 GLU CG C 36.6 0.10 1 406 . 40 GLU HG2 H 2.06 0.02 2 407 . 40 GLU HG3 H 1.99 0.02 2 408 . 40 GLU C C 177.3 0.10 1 409 . 41 GLN N N 114.8 0.10 1 410 . 41 GLN H H 7.76 0.02 1 411 . 41 GLN CA C 59.3 0.10 1 412 . 41 GLN HA H 3.80 0.02 1 413 . 41 GLN CB C 28.9 0.10 1 414 . 41 GLN HB2 H 2.13 0.02 2 415 . 41 GLN HB3 H 1.97 0.02 2 416 . 41 GLN CG C 33.8 0.10 1 417 . 41 GLN HG2 H 2.35 0.02 1 418 . 41 GLN HG3 H 2.35 0.02 1 419 . 41 GLN NE2 N 112.1 0.10 1 420 . 41 GLN HE21 H 7.63 0.02 1 421 . 41 GLN HE22 H 6.70 0.02 1 422 . 41 GLN C C 177.9 0.10 1 423 . 42 VAL N N 118.9 0.10 1 424 . 42 VAL H H 7.03 0.02 1 425 . 42 VAL CA C 66.4 0.10 1 426 . 42 VAL HA H 3.45 0.02 1 427 . 42 VAL CB C 31.3 0.10 1 428 . 42 VAL HB H 2.40 0.02 1 429 . 42 VAL HG1 H 0.72 0.02 1 430 . 42 VAL HG2 H 0.94 0.02 1 431 . 42 VAL CG1 C 20.9 0.10 1 432 . 42 VAL CG2 C 24.0 0.10 1 433 . 42 VAL C C 175.8 0.10 1 434 . 43 ALA N N 118.9 0.10 1 435 . 43 ALA H H 7.21 0.02 1 436 . 43 ALA CA C 55.9 0.10 1 437 . 43 ALA HA H 4.04 0.02 1 438 . 43 ALA HB H 1.44 0.02 1 439 . 43 ALA CB C 19.2 0.10 1 440 . 43 ALA C C 178.6 0.10 1 441 . 44 LEU N N 110.8 0.10 1 442 . 44 LEU H H 8.51 0.02 1 443 . 44 LEU CA C 56.3 0.10 1 444 . 44 LEU HA H 4.00 0.02 1 445 . 44 LEU CB C 42.7 0.10 1 446 . 44 LEU HB2 H 1.67 0.02 1 447 . 44 LEU HB3 H 1.45 0.02 1 448 . 44 LEU CG C 29.5 0.10 1 449 . 44 LEU HG H 1.74 0.02 1 450 . 44 LEU HD1 H 0.74 0.02 1 451 . 44 LEU HD2 H 0.68 0.02 1 452 . 44 LEU CD1 C 26.2 0.10 1 453 . 44 LEU CD2 C 23.1 0.10 1 454 . 44 LEU C C 176.1 0.10 1 455 . 45 ASN N N 115.4 0.10 1 456 . 45 ASN H H 7.26 0.02 1 457 . 45 ASN CA C 53.0 0.10 1 458 . 45 ASN HA H 5.02 0.02 1 459 . 45 ASN CB C 41.2 0.10 1 460 . 45 ASN HB2 H 2.58 0.02 1 461 . 45 ASN HB3 H 3.18 0.02 1 462 . 45 ASN ND2 N 117.4 0.10 1 463 . 45 ASN HD21 H 8.49 0.02 1 464 . 45 ASN HD22 H 6.88 0.02 1 465 . 45 ASN C C 170.7 0.10 1 466 . 46 ALA N N 120.9 0.10 1 467 . 46 ALA H H 7.71 0.02 1 468 . 46 ALA CA C 50.2 0.10 1 469 . 46 ALA HA H 5.92 0.02 1 470 . 46 ALA HB H 1.24 0.02 1 471 . 46 ALA CB C 24.2 0.10 1 472 . 46 ALA C C 175.4 0.10 1 473 . 47 TRP N N 114.3 0.10 1 474 . 47 TRP H H 8.13 0.02 1 475 . 47 TRP CA C 53.8 0.10 1 476 . 47 TRP HA H 5.36 0.02 1 477 . 47 TRP CB C 31.7 0.10 1 478 . 47 TRP HB2 H 3.61 0.02 1 479 . 47 TRP HB3 H 2.66 0.02 1 480 . 47 TRP NE1 N 126.6 0.10 1 481 . 47 TRP HD1 H 6.74 0.02 1 482 . 47 TRP HE3 H 7.22 0.02 1 483 . 47 TRP HE1 H 9.01 0.02 1 484 . 47 TRP HZ3 H 6.56 0.02 1 485 . 47 TRP HZ2 H 6.95 0.02 1 486 . 47 TRP HH2 H 6.49 0.02 1 487 . 47 TRP C C 174.3 0.10 1 488 . 48 LYS N N 123.1 0.10 1 489 . 48 LYS H H 9.24 0.02 1 490 . 48 LYS CA C 56.3 0.10 1 491 . 48 LYS HA H 4.21 0.02 1 492 . 48 LYS CB C 34.1 0.10 1 493 . 48 LYS HB2 H -0.04 0.02 1 494 . 48 LYS HB3 H 1.28 0.02 1 495 . 48 LYS CG C 25.0 0.10 1 496 . 48 LYS HG2 H 0.76 0.02 2 497 . 48 LYS HG3 H 0.56 0.02 2 498 . 48 LYS CD C 28.5 0.10 1 499 . 48 LYS HD2 H 1.29 0.02 1 500 . 48 LYS HD3 H 1.29 0.02 1 501 . 48 LYS CE C 41.5 0.10 1 502 . 48 LYS HE2 H 2.86 0.02 2 503 . 48 LYS HE3 H 2.66 0.02 2 504 . 48 LYS C C 174.3 0.10 1 505 . 49 GLU N N 129.0 0.10 1 506 . 49 GLU H H 8.58 0.02 1 507 . 49 GLU CA C 54.4 0.10 1 508 . 49 GLU HA H 4.78 0.02 1 509 . 49 GLU CB C 32.7 0.10 1 510 . 49 GLU HB2 H 1.90 0.02 1 511 . 49 GLU HB3 H 2.29 0.02 1 512 . 49 GLU CG C 35.5 0.10 1 513 . 49 GLU HG2 H 2.36 0.02 2 514 . 49 GLU HG3 H 2.13 0.02 2 515 . 49 GLU C C 174.0 0.10 1 516 . 50 GLU N N 125.9 0.10 1 517 . 50 GLU H H 8.91 0.02 1 518 . 50 GLU CA C 55.1 0.10 1 519 . 50 GLU HA H 5.08 0.02 1 520 . 50 GLU CB C 33.4 0.10 1 521 . 50 GLU HB2 H 1.94 0.02 2 522 . 50 GLU HB3 H 1.79 0.02 2 523 . 50 GLU CG C 35.7 0.10 1 524 . 50 GLU HG2 H 2.11 0.02 1 525 . 50 GLU HG3 H 2.11 0.02 1 526 . 50 GLU C C 174.5 0.10 1 527 . 51 SER N N 119.3 0.10 1 528 . 51 SER H H 8.54 0.02 1 529 . 51 SER CA C 57.0 0.10 1 530 . 51 SER HA H 4.60 0.02 1 531 . 51 SER CB C 64.2 0.10 1 532 . 51 SER HB2 H 3.78 0.02 1 533 . 51 SER HB3 H 3.84 0.02 1 534 . 51 SER C C 174.0 0.10 1 535 . 52 ASP N N 124.4 0.10 1 536 . 52 ASP H H 8.98 0.02 1 537 . 52 ASP CA C 56.9 0.10 1 538 . 52 ASP HA H 4.19 0.02 1 539 . 52 ASP CB C 39.7 0.10 1 540 . 52 ASP HB2 H 2.70 0.02 1 541 . 52 ASP HB3 H 2.77 0.02 1 542 . 52 ASP C C 175.3 0.10 1 543 . 53 ASN N N 116.9 0.10 1 544 . 53 ASN H H 8.41 0.02 1 545 . 53 ASN CA C 53.6 0.10 1 546 . 53 ASN HA H 4.65 0.02 1 547 . 53 ASN CB C 38.7 0.10 1 548 . 53 ASN HB2 H 2.96 0.02 2 549 . 53 ASN HB3 H 2.83 0.02 2 550 . 53 ASN ND2 N 113.0 0.10 1 551 . 53 ASN HD21 H 7.48 0.02 1 552 . 53 ASN HD22 H 6.87 0.02 1 553 . 53 ASN C C 173.2 0.10 1 554 . 54 ALA N N 122.6 0.10 1 555 . 54 ALA H H 7.99 0.02 1 556 . 54 ALA CA C 51.4 0.10 1 557 . 54 ALA HA H 5.02 0.02 1 558 . 54 ALA HB H 1.31 0.02 1 559 . 54 ALA CB C 20.9 0.10 1 560 . 54 ALA C C 175.7 0.10 1 561 . 55 VAL N N 122.0 0.10 1 562 . 55 VAL H H 8.59 0.02 1 563 . 55 VAL CA C 60.9 0.10 1 564 . 55 VAL HA H 4.42 0.02 1 565 . 55 VAL CB C 34.9 0.10 1 566 . 55 VAL HB H 1.58 0.02 1 567 . 55 VAL HG1 H 0.51 0.02 1 568 . 55 VAL HG2 H 0.81 0.02 1 569 . 55 VAL CG1 C 21.6 0.10 1 570 . 55 VAL CG2 C 22.3 0.10 1 571 . 55 VAL C C 173.3 0.10 1 572 . 56 CYS N N 128.5 0.10 1 573 . 56 CYS H H 9.00 0.02 1 574 . 56 CYS CA C 55.8 0.10 1 575 . 56 CYS HA H 5.20 0.02 1 576 . 56 CYS CB C 28.2 0.10 1 577 . 56 CYS HB2 H 2.52 0.02 1 578 . 56 CYS HB3 H 2.57 0.02 1 579 . 56 CYS C C 174.4 0.10 1 580 . 57 LEU N N 128.5 0.10 1 581 . 57 LEU H H 8.94 0.02 1 582 . 57 LEU CA C 52.6 0.10 1 583 . 57 LEU HA H 4.73 0.02 1 584 . 57 LEU CB C 42.2 0.10 1 585 . 57 LEU HB2 H 1.63 0.02 1 586 . 57 LEU HB3 H 0.90 0.02 1 587 . 57 LEU CG C 28.0 0.10 1 588 . 57 LEU HG H 1.36 0.02 1 589 . 57 LEU HD1 H 0.71 0.02 1 590 . 57 LEU HD2 H 0.09 0.02 1 591 . 57 LEU CD1 C 26.3 0.10 1 592 . 57 LEU CD2 C 22.7 0.10 1 593 . 57 LEU C C 174.1 0.10 1 594 . 58 HIS N N 124.2 0.10 1 595 . 58 HIS H H 8.98 0.02 1 596 . 58 HIS CA C 53.5 0.10 1 597 . 58 HIS HA H 4.27 0.02 1 598 . 58 HIS CB C 26.5 0.10 1 599 . 58 HIS HB2 H 1.04 0.02 1 600 . 58 HIS HB3 H 1.04 0.02 1 601 . 58 HIS HD2 H 6.17 0.02 1 602 . 58 HIS HE1 H 8.23 0.02 1 603 . 58 HIS C C 171.9 0.10 1 604 . 59 LEU N N 124.8 0.10 1 605 . 59 LEU H H 8.80 0.02 1 606 . 59 LEU CA C 53.7 0.10 1 607 . 59 LEU HA H 4.60 0.02 1 608 . 59 LEU CB C 46.8 0.10 1 609 . 59 LEU HB2 H 1.55 0.02 1 610 . 59 LEU HB3 H 0.80 0.02 1 611 . 59 LEU HG H 1.83 0.02 1 612 . 59 LEU HD1 H 0.94 0.02 1 613 . 59 LEU HD2 H 0.61 0.02 1 614 . 59 LEU CD1 C 26.6 0.10 1 615 . 59 LEU CD2 C 25.4 0.10 1 616 . 59 LEU C C 176.0 0.10 1 617 . 60 ARG N N 123.7 0.10 1 618 . 60 ARG H H 8.22 0.02 1 619 . 60 ARG CA C 55.0 0.10 1 620 . 60 ARG HA H 4.51 0.02 1 621 . 60 ARG CB C 29.8 0.10 1 622 . 60 ARG HB2 H 1.99 0.02 1 623 . 60 ARG HB3 H 2.32 0.02 1 624 . 60 ARG HG2 H 2.27 0.02 2 625 . 60 ARG HG3 H 2.01 0.02 2 626 . 60 ARG CD C 42.4 0.10 1 627 . 60 ARG HD2 H 3.73 0.02 2 628 . 60 ARG HD3 H 3.34 0.02 2 629 . 60 ARG HE H 9.02 0.02 1 630 . 60 ARG C C 178.9 0.10 1 631 . 61 SER N N 120.9 0.10 1 632 . 61 SER H H 10.25 0.02 1 633 . 61 SER CA C 62.0 0.10 1 634 . 61 SER HA H 3.91 0.02 1 635 . 61 SER CB C 63.2 0.10 1 636 . 61 SER HB2 H 3.94 0.02 1 637 . 61 SER HB3 H 3.85 0.02 1 638 . 61 SER C C 177.1 0.10 1 639 . 62 SER N N 118.0 0.10 1 640 . 62 SER H H 8.01 0.02 1 641 . 62 SER CA C 59.7 0.10 1 642 . 62 SER HA H 4.27 0.02 1 643 . 62 SER CB C 62.0 0.10 1 644 . 62 SER HB2 H 3.97 0.02 2 645 . 62 SER HB3 H 4.00 0.02 2 646 . 62 SER C C 175.2 0.10 1 647 . 63 GLN N N 118.0 0.10 1 648 . 63 GLN H H 7.68 0.02 1 649 . 63 GLN CA C 53.4 0.10 1 650 . 63 GLN HA H 4.72 0.02 1 651 . 63 GLN CB C 27.9 0.10 1 652 . 63 GLN HB2 H 2.45 0.02 1 653 . 63 GLN HB3 H 1.67 0.02 1 654 . 63 GLN CG C 32.9 0.10 1 655 . 63 GLN HG2 H 2.24 0.02 2 656 . 63 GLN HG3 H 2.13 0.02 2 657 . 63 GLN NE2 N 110.2 0.10 1 658 . 63 GLN HE21 H 6.99 0.02 2 659 . 63 GLN HE22 H 6.43 0.02 2 660 . 63 GLN C C 176.6 0.10 1 661 . 64 ARG N N 119.8 0.10 1 662 . 64 ARG H H 7.58 0.02 1 663 . 64 ARG CA C 59.6 0.10 1 664 . 64 ARG HA H 3.92 0.02 1 665 . 64 ARG CB C 30.7 0.10 1 666 . 64 ARG HB2 H 2.25 0.02 1 667 . 64 ARG HB3 H 1.79 0.02 1 668 . 64 ARG HG2 H 1.74 0.02 2 669 . 64 ARG HG3 H 1.66 0.02 2 670 . 64 ARG HD2 H 3.27 0.02 2 671 . 64 ARG HD3 H 3.21 0.02 2 672 . 64 ARG HE H 8.41 0.02 1 673 . 65 HIS H H 6.94 0.02 1 674 . 65 HIS CA C 57.9 0.10 1 675 . 65 HIS HA H 4.45 0.02 1 676 . 65 HIS CB C 29.1 0.10 1 677 . 65 HIS HB2 H 3.16 0.02 2 678 . 65 HIS HB3 H 2.99 0.02 2 679 . 65 HIS C C 175.8 0.10 1 680 . 66 LEU N N 119.6 0.10 1 681 . 66 LEU H H 7.42 0.02 1 682 . 66 LEU CA C 54.0 0.10 1 683 . 66 LEU HA H 4.14 0.02 1 684 . 66 LEU CB C 42.9 0.10 1 685 . 66 LEU HB2 H 1.51 0.02 1 686 . 66 LEU HB3 H 1.36 0.02 1 687 . 66 LEU HG H 0.85 0.02 1 688 . 66 LEU HD1 H 0.70 0.02 1 689 . 66 LEU HD2 H 0.51 0.02 1 690 . 66 LEU C C 175.9 0.10 1 691 . 67 ASN N N 115.9 0.10 1 692 . 67 ASN H H 7.17 0.02 1 693 . 67 ASN CA C 52.1 0.10 1 694 . 67 ASN HA H 4.43 0.02 1 695 . 67 ASN CB C 37.3 0.10 1 696 . 67 ASN HB2 H 3.11 0.02 1 697 . 67 ASN HB3 H 2.13 0.02 1 698 . 67 ASN ND2 N 107.1 0.10 1 699 . 67 ASN HD21 H 7.71 0.02 1 700 . 67 ASN HD22 H 6.23 0.02 1 701 . 67 ASN C C 173.5 0.10 1 702 . 68 ASN N N 119.6 0.10 1 703 . 68 ASN H H 7.26 0.02 1 704 . 68 ASN CA C 51.0 0.10 1 705 . 68 ASN HA H 4.80 0.02 1 706 . 68 ASN CB C 40.7 0.10 1 707 . 68 ASN HB2 H 3.07 0.02 1 708 . 68 ASN HB3 H 2.92 0.02 1 709 . 68 ASN ND2 N 114.8 0.10 1 710 . 68 ASN HD21 H 7.62 0.02 1 711 . 68 ASN HD22 H 6.68 0.02 1 712 . 69 ARG H H 8.91 0.02 1 713 . 69 ARG CA C 59.1 0.10 1 714 . 69 ARG HA H 4.70 0.02 1 715 . 69 ARG CB C 29.6 0.10 1 716 . 69 ARG HB2 H 1.89 0.02 2 717 . 69 ARG HB3 H 1.82 0.02 2 718 . 69 ARG CG C 27.0 0.10 1 719 . 69 ARG HG2 H 1.55 0.02 1 720 . 69 ARG HG3 H 1.55 0.02 1 721 . 69 ARG CD C 42.8 0.10 1 722 . 69 ARG C C 178.0 0.10 1 723 . 70 GLY N N 107.8 0.10 1 724 . 70 GLY H H 8.53 0.02 1 725 . 70 GLY CA C 47.0 0.10 1 726 . 70 GLY HA2 H 3.84 0.02 1 727 . 70 GLY HA3 H 3.84 0.02 1 728 . 70 GLY C C 176.3 0.10 1 729 . 71 ALA N N 124.8 0.10 1 730 . 71 ALA H H 8.13 0.02 1 731 . 71 ALA CA C 54.9 0.10 1 732 . 71 ALA HA H 4.13 0.02 1 733 . 71 ALA HB H 1.57 0.02 1 734 . 71 ALA CB C 18.6 0.10 1 735 . 71 ALA C C 178.3 0.10 1 736 . 72 GLN N N 116.5 0.10 1 737 . 72 GLN H H 7.93 0.02 1 738 . 72 GLN CA C 59.8 0.10 1 739 . 72 GLN HA H 3.68 0.02 1 740 . 72 GLN CB C 27.6 0.10 1 741 . 72 GLN HB2 H 2.28 0.02 1 742 . 72 GLN HB3 H 2.15 0.02 1 743 . 72 GLN CG C 33.1 0.10 1 744 . 72 GLN HG2 H 2.51 0.02 1 745 . 72 GLN HG3 H 2.20 0.02 1 746 . 72 GLN NE2 N 110.4 0.10 1 747 . 72 GLN HE21 H 7.64 0.02 1 748 . 72 GLN HE22 H 6.70 0.02 1 749 . 72 GLN C C 177.7 0.10 1 750 . 73 GLN N N 117.8 0.10 1 751 . 73 GLN H H 8.48 0.02 1 752 . 73 GLN CA C 59.0 0.10 1 753 . 73 GLN HA H 4.06 0.02 1 754 . 73 GLN CB C 28.3 0.10 1 755 . 73 GLN HB2 H 2.24 0.02 2 756 . 73 GLN HB3 H 2.14 0.02 2 757 . 73 GLN CG C 33.7 0.10 1 758 . 73 GLN HG2 H 2.55 0.02 2 759 . 73 GLN HG3 H 2.40 0.02 2 760 . 73 GLN NE2 N 111.7 0.10 1 761 . 73 GLN HE21 H 7.61 0.02 1 762 . 73 GLN HE22 H 6.79 0.02 1 763 . 73 GLN C C 178.5 0.10 1 764 . 74 LYS N N 118.9 0.10 1 765 . 74 LYS H H 8.04 0.02 1 766 . 74 LYS CA C 58.1 0.10 1 767 . 74 LYS HA H 4.22 0.02 1 768 . 74 LYS CB C 31.9 0.10 1 769 . 74 LYS HB2 H 2.08 0.02 1 770 . 74 LYS HB3 H 1.88 0.02 1 771 . 74 LYS CG C 25.0 0.10 1 772 . 74 LYS HG2 H 1.57 0.02 2 773 . 74 LYS HG3 H 1.51 0.02 2 774 . 74 LYS CD C 27.9 0.10 1 775 . 74 LYS HD2 H 1.71 0.02 2 776 . 74 LYS HD3 H 1.67 0.02 2 777 . 74 LYS CE C 41.8 0.10 1 778 . 74 LYS HE2 H 2.97 0.02 1 779 . 74 LYS HE3 H 2.97 0.02 1 780 . 74 LYS C C 179.4 0.10 1 781 . 75 LEU N N 120.0 0.10 1 782 . 75 LEU H H 8.35 0.02 1 783 . 75 LEU CA C 58.6 0.10 1 784 . 75 LEU HA H 3.99 0.02 1 785 . 75 LEU CB C 42.4 0.10 1 786 . 75 LEU HB2 H 1.93 0.02 2 787 . 75 LEU HB3 H 1.27 0.02 2 788 . 75 LEU CG C 27.8 0.10 1 789 . 75 LEU HG H 1.61 0.02 1 790 . 75 LEU HD1 H 0.88 0.02 1 791 . 75 LEU HD2 H 0.80 0.02 1 792 . 75 LEU CD1 C 24.8 0.10 1 793 . 75 LEU CD2 C 24.9 0.10 1 794 . 75 LEU C C 177.6 0.10 1 795 . 76 ALA N N 122.0 0.10 1 796 . 76 ALA H H 8.52 0.02 1 797 . 76 ALA CA C 56.1 0.10 1 798 . 76 ALA HA H 3.85 0.02 1 799 . 76 ALA HB H 1.62 0.02 1 800 . 76 ALA CB C 18.2 0.10 1 801 . 76 ALA C C 180.7 0.10 1 802 . 77 GLU N N 120.7 0.10 1 803 . 77 GLU H H 8.41 0.02 1 804 . 77 GLU CA C 59.5 0.10 1 805 . 77 GLU HA H 4.07 0.02 1 806 . 77 GLU CB C 30.0 0.10 1 807 . 77 GLU HB2 H 2.24 0.02 1 808 . 77 GLU HB3 H 2.17 0.02 1 809 . 77 GLU CG C 32.6 0.10 1 810 . 77 GLU HG2 H 2.48 0.02 1 811 . 77 GLU HG3 H 2.48 0.02 1 812 . 77 GLU C C 178.8 0.10 1 813 . 78 ALA N N 122.6 0.10 1 814 . 78 ALA H H 8.29 0.02 1 815 . 78 ALA CA C 55.2 0.10 1 816 . 78 ALA HA H 4.26 0.02 1 817 . 78 ALA HB H 1.63 0.02 1 818 . 78 ALA CB C 19.4 0.10 1 819 . 78 ALA C C 180.6 0.10 1 820 . 79 LEU N N 118.3 0.10 1 821 . 79 LEU H H 8.79 0.02 1 822 . 79 LEU CA C 57.9 0.10 1 823 . 79 LEU HA H 4.11 0.02 1 824 . 79 LEU CB C 41.9 0.10 1 825 . 79 LEU HB2 H 1.94 0.02 1 826 . 79 LEU HB3 H 1.44 0.02 1 827 . 79 LEU CG C 27.6 0.10 1 828 . 79 LEU HG H 1.08 0.02 1 829 . 79 LEU HD1 H 0.90 0.02 1 830 . 79 LEU HD2 H 0.83 0.02 1 831 . 79 LEU CD1 C 25.8 0.10 1 832 . 79 LEU CD2 C 23.4 0.10 1 833 . 79 LEU C C 179.3 0.10 1 834 . 80 SER N N 117.4 0.10 1 835 . 80 SER H H 8.35 0.02 1 836 . 80 SER CA C 61.8 0.10 1 837 . 80 SER HA H 4.76 0.02 1 838 . 80 SER CB C 63.1 0.10 1 839 . 80 SER HB2 H 4.21 0.02 1 840 . 80 SER HB3 H 3.88 0.02 1 841 . 80 SER HG H 5.06 0.02 1 842 . 80 SER C C 176.6 0.10 1 843 . 81 MET N N 122.8 0.10 1 844 . 81 MET H H 8.09 0.02 1 845 . 81 MET CA C 58.2 0.10 1 846 . 81 MET HA H 4.14 0.02 1 847 . 81 MET CB C 32.0 0.10 1 848 . 81 MET HB2 H 2.22 0.02 1 849 . 81 MET HB3 H 2.22 0.02 1 850 . 81 MET CG C 31.8 0.10 1 851 . 81 MET HG2 H 2.72 0.02 2 852 . 81 MET HG3 H 2.58 0.02 2 853 . 81 MET C C 178.1 0.10 1 854 . 82 LEU N N 119.8 0.10 1 855 . 82 LEU H H 7.64 0.02 1 856 . 82 LEU CA C 57.8 0.10 1 857 . 82 LEU HA H 4.13 0.02 1 858 . 82 LEU CB C 42.5 0.10 1 859 . 82 LEU HB2 H 1.67 0.02 1 860 . 82 LEU HB3 H 1.84 0.02 1 861 . 82 LEU CG C 26.7 0.10 1 862 . 82 LEU HG H 1.65 0.02 1 863 . 82 LEU HD1 H 0.92 0.02 1 864 . 82 LEU HD2 H 0.75 0.02 1 865 . 82 LEU CD1 C 25.1 0.10 1 866 . 82 LEU CD2 C 23.9 0.10 1 867 . 82 LEU C C 178.5 0.10 1 868 . 83 LYS N N 116.5 0.10 1 869 . 83 LYS H H 8.14 0.02 1 870 . 83 LYS CA C 57.6 0.10 1 871 . 83 LYS HA H 4.10 0.02 1 872 . 83 LYS CB C 33.1 0.10 1 873 . 83 LYS HB2 H 1.90 0.02 2 874 . 83 LYS HB3 H 1.99 0.02 2 875 . 83 LYS CG C 24.8 0.10 1 876 . 83 LYS HG2 H 1.66 0.02 1 877 . 83 LYS HG3 H 1.66 0.02 1 878 . 83 LYS CD C 28.7 0.10 1 879 . 83 LYS HD2 H 1.84 0.02 1 880 . 83 LYS HD3 H 1.84 0.02 1 881 . 83 LYS CE C 41.5 0.10 1 882 . 83 LYS HE2 H 3.20 0.02 1 883 . 83 LYS HE3 H 3.20 0.02 1 884 . 83 LYS C C 177.6 0.10 1 885 . 84 GLY N N 106.5 0.10 1 886 . 84 GLY H H 8.13 0.02 1 887 . 84 GLY CA C 45.3 0.10 1 888 . 84 GLY HA2 H 3.74 0.02 1 889 . 84 GLY HA3 H 4.20 0.02 1 890 . 84 GLY C C 173.2 0.10 1 891 . 85 SER N N 113.0 0.10 1 892 . 85 SER H H 7.67 0.02 1 893 . 85 SER CA C 56.9 0.10 1 894 . 85 SER HA H 4.50 0.02 1 895 . 85 SER CB C 64.7 0.10 1 896 . 85 SER HB2 H 3.73 0.02 1 897 . 85 SER HB3 H 3.73 0.02 1 898 . 85 SER C C 172.1 0.10 1 899 . 86 THR N N 115.4 0.10 1 900 . 86 THR H H 8.11 0.02 1 901 . 86 THR CA C 64.4 0.10 1 902 . 86 THR HA H 3.93 0.02 1 903 . 86 THR CB C 69.1 0.10 1 904 . 86 THR HB H 3.96 0.02 1 905 . 86 THR HG2 H 1.14 0.02 1 906 . 86 THR CG2 C 22.0 0.10 1 907 . 86 THR C C 174.6 0.10 1 908 . 87 VAL N N 127.2 0.10 1 909 . 87 VAL H H 8.47 0.02 1 910 . 87 VAL CA C 60.5 0.10 1 911 . 87 VAL HA H 4.40 0.02 1 912 . 87 VAL CB C 34.2 0.10 1 913 . 87 VAL HB H 1.88 0.02 1 914 . 87 VAL HG1 H 0.76 0.02 1 915 . 87 VAL HG2 H 0.83 0.02 1 916 . 87 VAL CG1 C 21.5 0.10 1 917 . 87 VAL CG2 C 21.1 0.10 1 918 . 87 VAL C C 174.6 0.10 1 919 . 88 GLU N N 125.9 0.10 1 920 . 88 GLU H H 8.24 0.02 1 921 . 88 GLU CA C 55.1 0.10 1 922 . 88 GLU HA H 4.42 0.02 1 923 . 88 GLU CB C 30.2 0.10 1 924 . 88 GLU HB2 H 1.84 0.02 1 925 . 88 GLU HB3 H 1.94 0.02 1 926 . 88 GLU CG C 35.6 0.10 1 927 . 88 GLU HG2 H 2.17 0.02 2 928 . 88 GLU HG3 H 2.10 0.02 2 929 . 88 GLU C C 174.4 0.10 1 930 . 89 LEU N N 129.2 0.10 1 931 . 89 LEU H H 8.64 0.02 1 932 . 89 LEU CA C 53.7 0.10 1 933 . 89 LEU HA H 5.46 0.02 1 934 . 89 LEU CB C 45.9 0.10 1 935 . 89 LEU HB2 H 1.07 0.02 1 936 . 89 LEU HB3 H 1.81 0.02 1 937 . 89 LEU HG H 1.35 0.02 1 938 . 89 LEU HD1 H 0.69 0.02 1 939 . 89 LEU HD2 H 0.83 0.02 1 940 . 89 LEU CD1 C 25.2 0.10 1 941 . 89 LEU CD2 C 27.1 0.10 1 942 . 89 LEU C C 175.7 0.10 1 943 . 90 THR N N 120.0 0.10 1 944 . 90 THR H H 8.69 0.02 1 945 . 90 THR CA C 60.4 0.10 1 946 . 90 THR HA H 4.50 0.02 1 947 . 90 THR CB C 72.1 0.10 1 948 . 90 THR HB H 3.88 0.02 1 949 . 90 THR HG2 H 1.08 0.02 1 950 . 90 THR CG2 C 21.8 0.10 1 951 . 90 THR C C 172.2 0.10 1 952 . 91 ILE N N 122.4 0.10 1 953 . 91 ILE H H 8.51 0.02 1 954 . 91 ILE CA C 60.5 0.10 1 955 . 91 ILE HA H 4.81 0.02 1 956 . 91 ILE CB C 39.5 0.10 1 957 . 91 ILE HB H 1.62 0.02 1 958 . 91 ILE HG2 H 0.53 0.02 1 959 . 91 ILE CG2 C 17.9 0.10 1 960 . 91 ILE HG12 H 1.38 0.02 1 961 . 91 ILE HG13 H 1.38 0.02 1 962 . 91 ILE HD1 H 0.68 0.02 1 963 . 91 ILE CD1 C 12.8 0.10 1 964 . 91 ILE C C 175.1 0.10 1 965 . 92 VAL N N 123.7 0.10 1 966 . 92 VAL H H 8.78 0.02 1 967 . 92 VAL CA C 58.2 0.10 1 968 . 92 VAL HA H 4.43 0.02 1 969 . 92 VAL CB C 34.5 0.10 1 970 . 92 VAL HB H 1.69 0.02 1 971 . 92 VAL HG1 H 0.46 0.02 1 972 . 92 VAL HG2 H 0.21 0.02 1 973 . 92 VAL CG1 C 20.5 0.10 1 974 . 92 VAL CG2 C 18.6 0.10 1 975 . 92 VAL C C 173.3 0.10 1 976 . 93 GLU N N 124.8 0.10 1 977 . 93 GLU H H 8.40 0.02 1 978 . 93 GLU CA C 56.1 0.10 1 979 . 93 GLU HA H 4.83 0.02 1 980 . 93 GLU CB C 30.4 0.10 1 981 . 93 GLU HB2 H 1.87 0.02 2 982 . 93 GLU HB3 H 1.85 0.02 2 983 . 93 GLU CG C 37.2 0.10 1 984 . 93 GLU HG2 H 2.03 0.02 2 985 . 93 GLU HG3 H 1.94 0.02 2 986 . 93 GLU C C 176.7 0.10 1 987 . 94 ASP N N 125.9 0.10 1 988 . 94 ASP H H 8.91 0.02 1 989 . 94 ASP CA C 54.4 0.10 1 990 . 94 ASP HA H 4.64 0.02 1 991 . 94 ASP CB C 43.0 0.10 1 992 . 94 ASP HB2 H 2.56 0.02 2 993 . 94 ASP HB3 H 2.49 0.02 2 994 . 94 ASP C C 174.4 0.10 1 995 . 95 ASP N N 125.9 0.10 1 996 . 95 ASP H H 8.92 0.02 1 997 . 95 ASP CA C 53.0 0.10 1 998 . 95 ASP HA H 5.26 0.02 1 999 . 95 ASP CB C 40.4 0.10 1 1000 . 95 ASP HB2 H 3.09 0.02 2 1001 . 95 ASP HB3 H 2.48 0.02 2 1002 . 95 ASP C C 176.5 0.10 1 1003 . 96 ASN N N 122.0 0.10 1 1004 . 96 ASN H H 8.63 0.02 1 1005 . 96 ASN CA C 51.7 0.10 1 1006 . 96 ASN HA H 4.76 0.02 1 1007 . 96 ASN CB C 39.1 0.10 1 1008 . 96 ASN HB2 H 3.36 0.02 2 1009 . 96 ASN HB3 H 3.20 0.02 2 1010 . 96 ASN ND2 N 111.3 0.10 1 1011 . 96 ASN HD21 H 8.04 0.02 2 1012 . 96 ASN HD22 H 6.99 0.02 2 1013 . 97 PRO CD C 50.7 0.10 1 1014 . 97 PRO CA C 63.5 0.10 1 1015 . 97 PRO HA H 4.41 0.02 1 1016 . 97 PRO CB C 31.9 0.10 1 1017 . 97 PRO HB2 H 2.17 0.02 2 1018 . 97 PRO HB3 H 2.10 0.02 2 1019 . 97 PRO CG C 25.9 0.10 1 1020 . 97 PRO HG2 H 1.79 0.02 1 1021 . 97 PRO HG3 H 1.79 0.02 1 1022 . 97 PRO HD2 H 3.87 0.02 1 1023 . 97 PRO HD3 H 3.87 0.02 1 1024 . 97 PRO C C 176.6 0.10 1 1025 . 98 ALA N N 122.6 0.10 1 1026 . 98 ALA H H 7.90 0.02 1 1027 . 98 ALA CA C 54.4 0.10 1 1028 . 98 ALA HA H 3.81 0.02 1 1029 . 98 ALA HB H 1.25 0.02 1 1030 . 98 ALA CB C 18.8 0.10 1 1031 . 98 ALA C C 176.3 0.10 1 1032 . 99 VAL N N 116.3 0.10 1 1033 . 99 VAL H H 6.53 0.02 1 1034 . 99 VAL CA C 60.2 0.10 1 1035 . 99 VAL HA H 3.64 0.02 1 1036 . 99 VAL CB C 32.5 0.10 1 1037 . 99 VAL HB H -0.34 0.02 1 1038 . 99 VAL HG1 H 0.19 0.02 1 1039 . 99 VAL HG2 H -0.33 0.02 1 1040 . 99 VAL CG1 C 21.6 0.10 1 1041 . 99 VAL CG2 C 19.3 0.10 1 1042 . 99 VAL C C 173.6 0.10 1 1043 . 100 ARG N N 121.5 0.10 1 1044 . 100 ARG H H 7.85 0.02 1 1045 . 100 ARG CA C 55.3 0.10 1 1046 . 100 ARG HA H 4.60 0.02 1 1047 . 100 ARG CB C 30.7 0.10 1 1048 . 100 ARG HB2 H 0.81 0.02 1 1049 . 100 ARG HB3 H 1.16 0.02 1 1050 . 100 ARG CG C 27.1 0.10 1 1051 . 100 ARG HG2 H 1.17 0.02 1 1052 . 100 ARG HG3 H 1.17 0.02 1 1053 . 100 ARG CD C 42.4 0.10 1 1054 . 100 ARG C C 178.0 0.10 1 1055 . 101 THR N N 115.0 0.10 1 1056 . 101 THR H H 8.45 0.02 1 1057 . 101 THR CA C 60.5 0.10 1 1058 . 101 THR HA H 4.72 0.02 1 1059 . 101 THR CB C 67.9 0.10 1 1060 . 101 THR HB H 4.81 0.02 1 1061 . 101 THR HG2 H 1.35 0.02 1 1062 . 101 THR HG1 H 6.21 0.02 1 1063 . 102 PRO CD C 51.1 0.10 1 1064 . 102 PRO CA C 67.3 0.10 1 1065 . 102 PRO HA H 4.41 0.02 1 1066 . 102 PRO CB C 33.0 0.10 1 1067 . 102 PRO HB2 H 2.14 0.02 1 1068 . 102 PRO HB3 H 2.21 0.02 1 1069 . 102 PRO CG C 28.4 0.10 1 1070 . 102 PRO HG2 H 1.97 0.02 1 1071 . 102 PRO HG3 H 1.89 0.02 1 1072 . 102 PRO HD2 H 4.25 0.02 1 1073 . 102 PRO HD3 H 4.25 0.02 1 1074 . 102 PRO C C 178.6 0.10 1 1075 . 103 LEU N N 115.2 0.10 1 1076 . 103 LEU H H 8.21 0.02 1 1077 . 103 LEU CA C 58.6 0.10 1 1078 . 103 LEU HA H 4.00 0.02 1 1079 . 103 LEU CB C 40.9 0.10 1 1080 . 103 LEU HB2 H 1.55 0.02 1 1081 . 103 LEU HB3 H 1.73 0.02 1 1082 . 103 LEU CG C 26.9 0.10 1 1083 . 103 LEU HG H 1.71 0.02 1 1084 . 103 LEU HD1 H 0.88 0.02 1 1085 . 103 LEU HD2 H 0.86 0.02 1 1086 . 103 LEU CD1 C 25.2 0.10 1 1087 . 103 LEU CD2 C 23.1 0.10 1 1088 . 103 LEU C C 180.4 0.10 1 1089 . 104 GLU N N 121.3 0.10 1 1090 . 104 GLU H H 8.00 0.02 1 1091 . 104 GLU CA C 58.5 0.10 1 1092 . 104 GLU HA H 4.04 0.02 1 1093 . 104 GLU CB C 28.1 0.10 1 1094 . 104 GLU HB2 H 2.27 0.02 1 1095 . 104 GLU HB3 H 1.74 0.02 1 1096 . 104 GLU CG C 36.4 0.10 1 1097 . 104 GLU HG2 H 2.47 0.02 2 1098 . 104 GLU HG3 H 2.11 0.02 2 1099 . 104 GLU C C 181.0 0.10 1 1100 . 105 TRP N N 122.8 0.10 1 1101 . 105 TRP H H 9.00 0.02 1 1102 . 105 TRP CA C 61.8 0.10 1 1103 . 105 TRP HA H 4.34 0.02 1 1104 . 105 TRP CB C 29.5 0.10 1 1105 . 105 TRP HB2 H 3.66 0.02 1 1106 . 105 TRP HB3 H 3.09 0.02 1 1107 . 105 TRP NE1 N 129.2 0.10 1 1108 . 105 TRP HD1 H 6.80 0.02 1 1109 . 105 TRP HE3 H 7.59 0.02 1 1110 . 105 TRP HE1 H 9.96 0.02 1 1111 . 105 TRP HZ3 H 7.08 0.02 1 1112 . 105 TRP HZ2 H 7.68 0.02 1 1113 . 105 TRP HH2 H 7.30 0.02 1 1114 . 105 TRP C C 179.3 0.10 1 1115 . 106 ARG N N 116.9 0.10 1 1116 . 106 ARG H H 7.92 0.02 1 1117 . 106 ARG CA C 60.8 0.10 1 1118 . 106 ARG HA H 3.89 0.02 1 1119 . 106 ARG CB C 30.3 0.10 1 1120 . 106 ARG HB2 H 2.15 0.02 1 1121 . 106 ARG HB3 H 1.77 0.02 1 1122 . 106 ARG CG C 27.1 0.10 1 1123 . 106 ARG HG2 H 2.06 0.02 1 1124 . 106 ARG HG3 H 2.06 0.02 1 1125 . 106 ARG CD C 44.3 0.10 1 1126 . 106 ARG HD2 H 3.29 0.02 2 1127 . 106 ARG HD3 H 3.02 0.02 2 1128 . 106 ARG HE H 7.13 0.02 1 1129 . 106 ARG C C 177.4 0.10 1 1130 . 107 GLN N N 116.5 0.10 1 1131 . 107 GLN H H 7.48 0.02 1 1132 . 107 GLN CA C 58.2 0.10 1 1133 . 107 GLN HA H 4.08 0.02 1 1134 . 107 GLN CB C 27.9 0.10 1 1135 . 107 GLN HB2 H 2.23 0.02 2 1136 . 107 GLN HB3 H 2.04 0.02 2 1137 . 107 GLN CG C 36.4 0.10 1 1138 . 107 GLN HG2 H 2.49 0.02 2 1139 . 107 GLN HG3 H 2.44 0.02 2 1140 . 107 GLN NE2 N 112.1 0.10 1 1141 . 107 GLN HE21 H 8.04 0.02 2 1142 . 107 GLN HE22 H 6.82 0.02 2 1143 . 107 GLN C C 177.2 0.10 1 1144 . 108 ALA N N 122.6 0.10 1 1145 . 108 ALA H H 8.30 0.02 1 1146 . 108 ALA CA C 54.9 0.10 1 1147 . 108 ALA HA H 4.14 0.02 1 1148 . 108 ALA HB H 1.34 0.02 1 1149 . 108 ALA CB C 17.5 0.10 1 1150 . 108 ALA C C 181.0 0.10 1 1151 . 109 ILE N N 120.2 0.10 1 1152 . 109 ILE H H 8.62 0.02 1 1153 . 109 ILE CA C 64.9 0.10 1 1154 . 109 ILE HA H 3.73 0.02 1 1155 . 109 ILE CB C 38.2 0.10 1 1156 . 109 ILE HB H 1.98 0.02 1 1157 . 109 ILE HG2 H 0.94 0.02 1 1158 . 109 ILE CG2 C 21.5 0.10 1 1159 . 109 ILE HG12 H 1.18 0.02 1 1160 . 109 ILE HG13 H 1.18 0.02 1 1161 . 109 ILE HD1 H 0.83 0.02 1 1162 . 109 ILE CD1 C 18.5 0.10 1 1163 . 109 ILE C C 177.7 0.10 1 1164 . 110 TYR N N 121.8 0.10 1 1165 . 110 TYR H H 8.05 0.02 1 1166 . 110 TYR CA C 61.2 0.10 1 1167 . 110 TYR HA H 4.10 0.02 1 1168 . 110 TYR CB C 37.5 0.10 1 1169 . 110 TYR HB2 H 3.24 0.02 1 1170 . 110 TYR HB3 H 3.39 0.02 1 1171 . 110 TYR HD1 H 7.06 0.02 1 1172 . 110 TYR HD2 H 7.06 0.02 1 1173 . 110 TYR HE1 H 6.80 0.02 1 1174 . 110 TYR HE2 H 6.80 0.02 1 1175 . 110 TYR C C 177.0 0.10 1 1176 . 111 GLU N N 116.9 0.10 1 1177 . 111 GLU H H 8.26 0.02 1 1178 . 111 GLU CA C 59.5 0.10 1 1179 . 111 GLU HA H 3.71 0.02 1 1180 . 111 GLU CB C 28.9 0.10 1 1181 . 111 GLU HB2 H 2.12 0.02 2 1182 . 111 GLU HB3 H 2.06 0.02 2 1183 . 111 GLU CG C 36.7 0.10 1 1184 . 111 GLU HG2 H 2.66 0.02 2 1185 . 111 GLU HG3 H 2.32 0.02 2 1186 . 111 GLU C C 179.4 0.10 1 1187 . 112 GLU N N 120.9 0.10 1 1188 . 112 GLU H H 8.04 0.02 1 1189 . 112 GLU CA C 59.2 0.10 1 1190 . 112 GLU HA H 4.07 0.02 1 1191 . 112 GLU CB C 29.7 0.10 1 1192 . 112 GLU HB2 H 2.13 0.02 2 1193 . 112 GLU HB3 H 2.07 0.02 2 1194 . 112 GLU CG C 36.0 0.10 1 1195 . 112 GLU HG2 H 2.54 0.02 2 1196 . 112 GLU HG3 H 2.40 0.02 2 1197 . 112 GLU C C 179.0 0.10 1 1198 . 113 LYS N N 118.9 0.10 1 1199 . 113 LYS H H 8.10 0.02 1 1200 . 113 LYS CA C 58.7 0.10 1 1201 . 113 LYS HA H 4.05 0.02 1 1202 . 113 LYS CB C 31.7 0.10 1 1203 . 113 LYS HB2 H 2.00 0.02 2 1204 . 113 LYS HB3 H 1.83 0.02 2 1205 . 113 LYS CG C 24.8 0.10 1 1206 . 113 LYS HG2 H 1.62 0.02 1 1207 . 113 LYS HG3 H 1.62 0.02 1 1208 . 113 LYS CD C 28.4 0.10 1 1209 . 113 LYS CE C 41.8 0.10 1 1210 . 113 LYS C C 179.7 0.10 1 1211 . 114 LEU N N 120.7 0.10 1 1212 . 114 LEU H H 8.01 0.02 1 1213 . 114 LEU CA C 57.2 0.10 1 1214 . 114 LEU HA H 3.92 0.02 1 1215 . 114 LEU CB C 41.7 0.10 1 1216 . 114 LEU HB2 H 1.54 0.02 1 1217 . 114 LEU HB3 H 1.35 0.02 1 1218 . 114 LEU CG C 26.2 0.10 1 1219 . 114 LEU HG H 1.26 0.02 1 1220 . 114 LEU HD1 H 0.55 0.02 2 1221 . 114 LEU HD2 H 0.64 0.02 2 1222 . 114 LEU CD1 C 24.8 0.10 1 1223 . 114 LEU CD2 C 22.6 0.10 1 1224 . 114 LEU C C 178.9 0.10 1 1225 . 115 ALA N N 121.1 0.10 1 1226 . 115 ALA H H 7.75 0.02 1 1227 . 115 ALA CA C 54.2 0.10 1 1228 . 115 ALA HA H 4.08 0.02 1 1229 . 115 ALA HB H 1.45 0.02 1 1230 . 115 ALA CB C 18.1 0.10 1 1231 . 115 ALA C C 179.5 0.10 1 1232 . 116 GLN N N 117.2 0.10 1 1233 . 116 GLN H H 7.85 0.02 1 1234 . 116 GLN CA C 57.2 0.10 1 1235 . 116 GLN HA H 4.12 0.02 1 1236 . 116 GLN CB C 28.8 0.10 1 1237 . 116 GLN HB2 H 2.10 0.02 1 1238 . 116 GLN HB3 H 2.10 0.02 1 1239 . 116 GLN CG C 33.7 0.10 1 1240 . 116 GLN HG2 H 2.53 0.02 2 1241 . 116 GLN HG3 H 2.40 0.02 2 1242 . 116 GLN NE2 N 111.3 0.10 1 1243 . 116 GLN HE21 H 7.44 0.02 2 1244 . 116 GLN HE22 H 6.79 0.02 2 1245 . 116 GLN C C 176.9 0.10 1 1246 . 117 ALA N N 122.4 0.10 1 1247 . 117 ALA H H 7.79 0.02 1 1248 . 117 ALA CA C 53.3 0.10 1 1249 . 117 ALA HA H 4.24 0.02 1 1250 . 117 ALA HB H 1.44 0.02 1 1251 . 117 ALA CB C 18.4 0.10 1 1252 . 117 ALA C C 178.2 0.10 1 1253 . 118 ARG N N 118.5 0.10 1 1254 . 118 ARG H H 7.89 0.02 1 1255 . 118 ARG CA C 57.4 0.10 1 1256 . 118 ARG HA H 4.20 0.02 1 1257 . 118 ARG CB C 30.5 0.10 1 1258 . 118 ARG HB2 H 1.87 0.02 2 1259 . 118 ARG HB3 H 1.85 0.02 2 1260 . 118 ARG CG C 27.8 0.10 1 1261 . 118 ARG HG2 H 1.72 0.02 2 1262 . 118 ARG HG3 H 1.63 0.02 2 1263 . 118 ARG CD C 43.2 0.10 1 1264 . 118 ARG HD2 H 3.18 0.02 1 1265 . 118 ARG HD3 H 3.18 0.02 1 1266 . 118 ARG C C 176.8 0.10 1 1267 . 119 GLU N N 119.6 0.10 1 1268 . 119 GLU H H 8.09 0.02 1 1269 . 119 GLU CA C 57.1 0.10 1 1270 . 119 GLU HA H 4.22 0.02 1 1271 . 119 GLU CB C 30.2 0.10 1 1272 . 119 GLU HB2 H 2.08 0.02 2 1273 . 119 GLU HB3 H 1.97 0.02 2 1274 . 119 GLU CG C 36.0 0.10 1 1275 . 119 GLU HG2 H 2.32 0.02 2 1276 . 119 GLU HG3 H 2.25 0.02 2 1277 . 119 GLU C C 176.6 0.10 1 1278 . 120 SER N N 115.4 0.10 1 1279 . 120 SER H H 8.04 0.02 1 1280 . 120 SER CA C 58.7 0.10 1 1281 . 120 SER HA H 4.41 0.02 1 1282 . 120 SER CB C 63.5 0.10 1 1283 . 120 SER HB2 H 3.87 0.02 1 1284 . 120 SER HB3 H 3.87 0.02 1 1285 . 120 SER C C 174.3 0.10 1 1286 . 121 ILE N N 122.0 0.10 1 1287 . 121 ILE H H 7.91 0.02 1 1288 . 121 ILE CA C 61.4 0.10 1 1289 . 121 ILE HA H 4.15 0.02 1 1290 . 121 ILE CB C 38.7 0.10 1 1291 . 121 ILE HB H 1.87 0.02 1 1292 . 121 ILE HG2 H 1.16 0.02 1 1293 . 121 ILE CG2 C 17.4 0.10 1 1294 . 121 ILE CG1 C 27.2 0.10 1 1295 . 121 ILE HG12 H 1.44 0.02 1 1296 . 121 ILE HG13 H 1.44 0.02 1 1297 . 121 ILE HD1 H 0.87 0.02 1 1298 . 121 ILE CD1 C 12.9 0.10 1 1299 . 121 ILE C C 176.0 0.10 1 1300 . 122 ILE N N 124.4 0.10 1 1301 . 122 ILE H H 8.04 0.02 1 1302 . 122 ILE CA C 61.1 0.10 1 1303 . 122 ILE HA H 4.11 0.02 1 1304 . 122 ILE CB C 38.6 0.10 1 1305 . 122 ILE HB H 1.86 0.02 1 1306 . 122 ILE HG2 H 1.17 0.02 1 1307 . 122 ILE CG2 C 17.4 0.10 1 1308 . 122 ILE CG1 C 27.1 0.10 1 1309 . 122 ILE HG12 H 1.45 0.02 1 1310 . 122 ILE HG13 H 1.45 0.02 1 1311 . 122 ILE HD1 H 0.87 0.02 1 1312 . 122 ILE CD1 C 12.6 0.10 1 1313 . 122 ILE C C 175.7 0.10 1 1314 . 123 ALA N N 127.9 0.10 1 1315 . 123 ALA H H 8.24 0.02 1 1316 . 123 ALA CA C 52.5 0.10 1 1317 . 123 ALA HA H 4.30 0.02 1 1318 . 123 ALA HB H 1.36 0.02 1 1319 . 123 ALA CB C 19.5 0.10 1 1320 . 123 ALA C C 177.1 0.10 1 1321 . 124 ASP N N 119.6 0.10 1 1322 . 124 ASP H H 8.17 0.02 1 1323 . 124 ASP CA C 54.3 0.10 1 1324 . 124 ASP HA H 4.52 0.02 1 1325 . 124 ASP CB C 41.1 0.10 1 1326 . 124 ASP HB2 H 2.68 0.02 2 1327 . 124 ASP HB3 H 2.59 0.02 2 1328 . 124 ASP C C 175.8 0.10 1 1329 . 125 ASN N N 118.5 0.10 1 1330 . 125 ASN H H 8.27 0.02 1 1331 . 125 ASN CA C 53.3 0.10 1 1332 . 125 ASN HA H 4.67 0.02 1 1333 . 125 ASN CB C 38.8 0.10 1 1334 . 125 ASN HB2 H 2.80 0.02 2 1335 . 125 ASN HB3 H 2.74 0.02 2 1336 . 125 ASN HD21 H 7.53 0.02 2 1337 . 125 ASN HD22 H 6.82 0.02 2 1338 . 125 ASN C C 174.7 0.10 1 1339 . 126 ASN N N 118.7 0.10 1 1340 . 126 ASN H H 8.38 0.02 1 1341 . 126 ASN CA C 53.3 0.10 1 1342 . 126 ASN HA H 4.65 0.02 1 1343 . 126 ASN CB C 38.9 0.10 1 1344 . 126 ASN HB2 H 2.81 0.02 2 1345 . 126 ASN HB3 H 2.73 0.02 2 1346 . 126 ASN HD21 H 7.59 0.02 2 1347 . 126 ASN HD22 H 6.83 0.02 2 1348 . 126 ASN C C 174.6 0.10 1 1349 . 127 ILE N N 120.7 0.10 1 1350 . 127 ILE H H 7.93 0.02 1 1351 . 127 ILE CA C 61.3 0.10 1 1352 . 127 ILE CB C 38.8 0.10 1 1353 . 127 ILE HB H 1.87 0.02 1 1354 . 127 ILE HG2 H 1.14 0.02 1 1355 . 127 ILE CG2 C 17.3 0.10 1 1356 . 127 ILE CG1 C 27.0 0.10 1 1357 . 127 ILE HG12 H 1.44 0.02 1 1358 . 127 ILE HG13 H 1.44 0.02 1 1359 . 127 ILE HD1 H 0.88 0.02 1 1360 . 127 ILE CD1 C 12.7 0.10 1 1361 . 127 ILE C C 175.0 0.10 1 1362 . 128 GLN N N 129.0 0.10 1 1363 . 128 GLN H H 7.92 0.02 1 1364 . 128 GLN CA C 57.2 0.10 1 1365 . 128 GLN HA H 4.14 0.02 1 1366 . 128 GLN CB C 30.7 0.10 1 1367 . 128 GLN HB2 H 2.06 0.02 2 1368 . 128 GLN HB3 H 1.90 0.02 2 1369 . 128 GLN HG2 H 2.26 0.02 1 1370 . 128 GLN HG3 H 2.26 0.02 1 1371 . 128 GLN HE21 H 7.45 0.02 2 1372 . 128 GLN HE22 H 6.74 0.02 2 stop_ save_