data_25148 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NTD-NUSA ; _BMRB_accession_number 25148 _BMRB_flat_file_name bmr25148.str _Entry_type original _Submission_date 2014-08-12 _Accession_date 2014-08-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of the N-terminal domain of NUSA from B. Subtilis' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mobli Mehdi . . 2 Lewis Peter J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 710 "13C chemical shifts" 530 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-02-16 original author . stop_ _Original_release_date 2015-02-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Mechanism Of Transcription Pausing Enhancement By NusA' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mobli Mehdi . . 2 Ma Cong . . 3 Yang Xiao . . 4 Keller Andrew . . 5 King Glenn F. . 6 Lewis Peter J. . stop_ _Journal_abbreviation 'Not known' _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NTD-NUSA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NTD-NUSA $NTD-NUSA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NTD-NUSA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NTD-NUSA _Molecular_mass 14019.991 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; MSSELLDALTILEKEKGISK EIIIEAIEAALISAYKRNFN QAQNVRVDLNRETGSIRVFA RKDVVDEVYDQRLEISIEEA QGIHPEYMVGDVVEIEVTPK DFGRIAAQTAKQVVTQRVRE AERG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 SER 4 GLU 5 LEU 6 LEU 7 ASP 8 ALA 9 LEU 10 THR 11 ILE 12 LEU 13 GLU 14 LYS 15 GLU 16 LYS 17 GLY 18 ILE 19 SER 20 LYS 21 GLU 22 ILE 23 ILE 24 ILE 25 GLU 26 ALA 27 ILE 28 GLU 29 ALA 30 ALA 31 LEU 32 ILE 33 SER 34 ALA 35 TYR 36 LYS 37 ARG 38 ASN 39 PHE 40 ASN 41 GLN 42 ALA 43 GLN 44 ASN 45 VAL 46 ARG 47 VAL 48 ASP 49 LEU 50 ASN 51 ARG 52 GLU 53 THR 54 GLY 55 SER 56 ILE 57 ARG 58 VAL 59 PHE 60 ALA 61 ARG 62 LYS 63 ASP 64 VAL 65 VAL 66 ASP 67 GLU 68 VAL 69 TYR 70 ASP 71 GLN 72 ARG 73 LEU 74 GLU 75 ILE 76 SER 77 ILE 78 GLU 79 GLU 80 ALA 81 GLN 82 GLY 83 ILE 84 HIS 85 PRO 86 GLU 87 TYR 88 MET 89 VAL 90 GLY 91 ASP 92 VAL 93 VAL 94 GLU 95 ILE 96 GLU 97 VAL 98 THR 99 PRO 100 LYS 101 ASP 102 PHE 103 GLY 104 ARG 105 ILE 106 ALA 107 ALA 108 GLN 109 THR 110 ALA 111 LYS 112 GLN 113 VAL 114 VAL 115 THR 116 GLN 117 ARG 118 VAL 119 ARG 120 GLU 121 ALA 122 GLU 123 ARG 124 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MT4 "Solution Structure Of The N-terminal Domain Of Nusa From B. Subtilis" 100.00 124 100.00 100.00 7.35e-81 DBJ BAI85290 "transcription elongation factor NusA [Bacillus subtilis subsp. natto BEST195]" 100.00 371 100.00 100.00 1.95e-77 DBJ BAM52307 "transcription elongation factor NusA [Synechocystis sp. PCC 6803]" 100.00 371 100.00 100.00 1.95e-77 DBJ BAM57883 "transcription elongation factor NusA [Bacillus subtilis BEST7003]" 100.00 371 100.00 100.00 1.95e-77 DBJ GAK80641 "transcription elongation factor NusA [Bacillus subtilis Miyagi-4]" 100.00 371 100.00 100.00 1.95e-77 EMBL CAA79231 "ORF2 [Bacillus subtilis subsp. subtilis str. 168]" 100.00 371 98.39 99.19 4.65e-76 EMBL CAB13533 "transcription translation coupling factor involved in Rho-dependent transcription termination [Bacillus subtilis subsp. subtili" 100.00 371 100.00 100.00 1.95e-77 EMBL CCU58233 "Transcription termination protein NusA [Bacillus subtilis E1]" 100.00 371 100.00 100.00 1.95e-77 EMBL CEI56842 "hypothetical protein BS49_18460 [Bacillus subtilis]" 100.00 371 100.00 100.00 1.95e-77 EMBL CEJ77249 "hypothetical protein BS34A_18280 [Bacillus sp.]" 100.00 371 100.00 100.00 1.95e-77 GB ADM37756 "transcription translation coupling factor involved in Rho-dependent transcription termination [Bacillus subtilis subsp. spizize" 100.00 372 100.00 100.00 2.18e-77 GB ADV96687 "transcription elongation factor NusA [Bacillus subtilis BSn5]" 100.00 371 100.00 100.00 1.95e-77 GB AEP86650 "transcription termination factor NusA [Bacillus subtilis subsp. spizizenii TU-B-10]" 100.00 372 100.00 100.00 2.18e-77 GB AEP90813 "transcription termination factor NusA [Bacillus subtilis subsp. subtilis str. RO-NN-1]" 100.00 371 100.00 100.00 1.95e-77 GB AFI28344 "transcription elongation factor NusA [Bacillus sp. JS]" 100.00 371 100.00 100.00 2.19e-77 REF NP_389542 "transcription termination/antitermination protein NusA [Bacillus subtilis subsp. subtilis str. 168]" 100.00 371 100.00 100.00 1.95e-77 REF WP_003220941 "MULTISPECIES: transcription termination factor NusA [Bacillales]" 100.00 372 100.00 100.00 2.18e-77 REF WP_003231912 "MULTISPECIES: transcription termination/antitermination protein NusA [Bacillus]" 100.00 371 100.00 100.00 1.95e-77 REF WP_010328008 "transcription termination factor NusA [Bacillus vallismortis]" 100.00 372 100.00 100.00 2.04e-77 REF WP_010334282 "transcription termination factor NusA [Bacillus mojavensis]" 100.00 372 99.19 99.19 2.25e-76 SP P32727 "RecName: Full=Transcription termination/antitermination protein NusA" 100.00 371 100.00 100.00 1.95e-77 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NTD-NUSA 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $NTD-NUSA 'recombinant technology' . Escherichia coli . pETMCSIII 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 $NTD-NUSA 400 uM '[U-99% 13C; U-99% 15N]' HEPES 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Rowland_NMR_Toolkit _Saveframe_category software _Name Rowland_NMR_Toolkit _Version 3 loop_ _Vendor _Address _Electronic_address 'J. C. Hoch & A. S. Stern' 'University of Connecticut Health Center. Farmington, CT, USA.' . stop_ loop_ _Task processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version + loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_900 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'Equipped with cryo-probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7.8 . pH pressure 1 . atm 'ionic strength' 0.16 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.773 internal direct . . . 1.0 water C 13 protons ppm 4.773 internal indirect . . . 0.25144953 water N 15 protons ppm 4.773 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name NTD-NUSA _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 4 4 GLU HA H 4.138 0.01 1 2 4 4 GLU HB2 H 2.024 0.01 1 3 4 4 GLU HB3 H 2.024 0.01 1 4 4 4 GLU C C 179.152 0.2 1 5 4 4 GLU CA C 59.566 0.2 1 6 4 4 GLU CB C 29.407 0.2 1 7 5 5 LEU H H 7.877 0.01 1 8 5 5 LEU HA H 4.195 0.01 1 9 5 5 LEU HB2 H 1.793 0.01 2 10 5 5 LEU HB3 H 1.692 0.01 2 11 5 5 LEU HG H 1.540 0.01 1 12 5 5 LEU HD1 H 0.863 0.01 2 13 5 5 LEU HD2 H 0.869 0.01 2 14 5 5 LEU C C 178.179 0.2 1 15 5 5 LEU CA C 57.830 0.2 1 16 5 5 LEU CB C 41.630 0.2 1 17 5 5 LEU CG C 27.504 0.2 1 18 5 5 LEU CD1 C 25.297 0.2 1 19 5 5 LEU CD2 C 23.762 0.2 1 20 5 5 LEU N N 121.360 0.1 1 21 6 6 LEU H H 7.685 0.01 1 22 6 6 LEU HA H 3.919 0.01 1 23 6 6 LEU HB2 H 1.597 0.01 2 24 6 6 LEU HB3 H 1.815 0.01 2 25 6 6 LEU HG H 1.642 0.01 1 26 6 6 LEU HD1 H 0.763 0.01 1 27 6 6 LEU HD2 H 0.757 0.01 1 28 6 6 LEU C C 180.274 0.2 1 29 6 6 LEU CA C 58.221 0.2 1 30 6 6 LEU CB C 40.684 0.2 1 31 6 6 LEU CG C 26.785 0.2 1 32 6 6 LEU CD1 C 22.829 0.2 1 33 6 6 LEU CD2 C 25.071 0.2 1 34 6 6 LEU N N 118.058 0.1 1 35 7 7 ASP H H 8.427 0.01 1 36 7 7 ASP HA H 4.416 0.01 1 37 7 7 ASP HB2 H 2.675 0.01 1 38 7 7 ASP HB3 H 2.795 0.01 1 39 7 7 ASP C C 178.738 0.2 1 40 7 7 ASP CA C 57.519 0.2 1 41 7 7 ASP CB C 40.167 0.2 1 42 7 7 ASP N N 120.662 0.1 1 43 8 8 ALA H H 7.847 0.01 1 44 8 8 ALA HA H 4.146 0.01 1 45 8 8 ALA HB H 1.542 0.01 1 46 8 8 ALA C C 180.787 0.2 1 47 8 8 ALA CA C 55.165 0.2 1 48 8 8 ALA CB C 17.711 0.2 1 49 8 8 ALA N N 122.612 0.1 1 50 9 9 LEU H H 8.256 0.01 1 51 9 9 LEU HA H 4.115 0.01 1 52 9 9 LEU HB2 H 2.021 0.01 1 53 9 9 LEU HB3 H 1.491 0.01 1 54 9 9 LEU HG H 2.106 0.01 1 55 9 9 LEU HD1 H 0.806 0.01 1 56 9 9 LEU HD2 H 0.817 0.01 1 57 9 9 LEU C C 179.510 0.2 1 58 9 9 LEU CA C 57.468 0.2 1 59 9 9 LEU CB C 41.203 0.2 1 60 9 9 LEU CG C 26.308 0.2 1 61 9 9 LEU CD1 C 25.858 0.2 1 62 9 9 LEU CD2 C 22.740 0.2 1 63 9 9 LEU N N 116.977 0.1 1 64 10 10 THR H H 8.218 0.01 1 65 10 10 THR HA H 4.487 0.01 1 66 10 10 THR HB H 4.000 0.01 1 67 10 10 THR HG2 H 1.300 0.01 1 68 10 10 THR C C 176.567 0.2 1 69 10 10 THR CA C 68.768 0.2 1 70 10 10 THR CB C 66.961 0.2 1 71 10 10 THR CG2 C 21.826 0.2 1 72 10 10 THR N N 118.764 0.1 1 73 11 11 ILE H H 7.632 0.01 1 74 11 11 ILE HA H 3.779 0.01 1 75 11 11 ILE HB H 1.959 0.01 1 76 11 11 ILE HG12 H 1.249 0.01 1 77 11 11 ILE HG13 H 1.670 0.01 1 78 11 11 ILE HG2 H 0.908 0.01 1 79 11 11 ILE HD1 H 0.849 0.01 1 80 11 11 ILE C C 177.793 0.2 1 81 11 11 ILE CA C 64.695 0.2 1 82 11 11 ILE CB C 37.856 0.2 1 83 11 11 ILE CG1 C 29.018 0.2 1 84 11 11 ILE CG2 C 17.624 0.2 1 85 11 11 ILE CD1 C 12.654 0.2 1 86 11 11 ILE N N 122.555 0.1 1 87 12 12 LEU H H 7.951 0.01 1 88 12 12 LEU HA H 4.065 0.01 1 89 12 12 LEU HB2 H 1.844 0.01 2 90 12 12 LEU HB3 H 1.696 0.01 2 91 12 12 LEU HG H 1.720 0.01 1 92 12 12 LEU HD1 H 0.849 0.01 1 93 12 12 LEU HD2 H 0.859 0.01 1 94 12 12 LEU C C 179.139 0.2 1 95 12 12 LEU CA C 57.944 0.2 1 96 12 12 LEU CB C 42.170 0.2 1 97 12 12 LEU CG C 27.118 0.2 1 98 12 12 LEU CD1 C 24.546 0.2 1 99 12 12 LEU CD2 C 25.041 0.2 1 100 12 12 LEU N N 120.469 0.1 1 101 13 13 GLU H H 8.003 0.01 1 102 13 13 GLU HA H 4.183 0.01 1 103 13 13 GLU HB2 H 2.302 0.01 2 104 13 13 GLU HB3 H 2.187 0.01 2 105 13 13 GLU HG2 H 2.244 0.01 1 106 13 13 GLU HG3 H 2.244 0.01 1 107 13 13 GLU C C 179.007 0.2 1 108 13 13 GLU CA C 59.703 0.2 1 109 13 13 GLU CB C 30.110 0.2 1 110 13 13 GLU CG C 36.795 0.2 1 111 13 13 GLU N N 119.669 0.1 1 112 14 14 LYS H H 7.862 0.01 1 113 14 14 LYS HA H 4.124 0.01 1 114 14 14 LYS HB2 H 1.995 0.01 1 115 14 14 LYS HB3 H 1.995 0.01 1 116 14 14 LYS HG2 H 1.623 0.01 2 117 14 14 LYS HG3 H 1.496 0.01 2 118 14 14 LYS HD2 H 1.706 0.01 1 119 14 14 LYS HD3 H 1.706 0.01 1 120 14 14 LYS HE2 H 3.000 0.01 1 121 14 14 LYS HE3 H 3.000 0.01 1 122 14 14 LYS CA C 58.847 0.2 1 123 14 14 LYS CB C 33.053 0.2 1 124 14 14 LYS CG C 25.071 0.2 1 125 14 14 LYS CD C 29.132 0.2 1 126 14 14 LYS CE C 42.148 0.2 1 127 14 14 LYS N N 118.935 0.1 1 128 15 15 GLU HA H 3.693 0.01 1 129 15 15 GLU HB2 H 2.593 0.01 1 130 15 15 GLU HB3 H 2.593 0.01 1 131 15 15 GLU HG2 H 1.914 0.01 2 132 15 15 GLU HG3 H 1.971 0.01 2 133 15 15 GLU CA C 56.688 0.2 1 134 15 15 GLU CB C 32.204 0.2 1 135 15 15 GLU CG C 35.512 0.2 1 136 16 16 LYS HA H 4.678 0.01 1 137 16 16 LYS HB2 H 1.963 0.01 2 138 16 16 LYS HB3 H 2.008 0.01 2 139 16 16 LYS HG2 H 1.496 0.01 1 140 16 16 LYS HG3 H 1.496 0.01 1 141 16 16 LYS HD2 H 1.708 0.01 1 142 16 16 LYS HD3 H 1.708 0.01 1 143 16 16 LYS HE2 H 2.998 0.01 1 144 16 16 LYS HE3 H 2.998 0.01 1 145 16 16 LYS CA C 55.135 0.2 1 146 16 16 LYS CB C 34.049 0.2 1 147 16 16 LYS CG C 25.262 0.2 1 148 16 16 LYS CD C 28.981 0.2 1 149 16 16 LYS CE C 42.233 0.2 1 150 17 17 GLY HA2 H 4.030 0.01 2 151 17 17 GLY HA3 H 3.990 0.01 2 152 17 17 GLY CA C 46.541 0.2 1 153 18 18 ILE H H 8.203 0.01 1 154 18 18 ILE HA H 4.079 0.01 1 155 18 18 ILE HB H 1.545 0.01 1 156 18 18 ILE HG12 H 1.001 0.01 2 157 18 18 ILE HG13 H 1.413 0.01 2 158 18 18 ILE HG2 H 0.845 0.01 1 159 18 18 ILE HD1 H 0.802 0.01 1 160 18 18 ILE C C 174.751 0.2 1 161 18 18 ILE CA C 60.333 0.2 1 162 18 18 ILE CB C 39.044 0.2 1 163 18 18 ILE CG1 C 27.107 0.2 1 164 18 18 ILE CG2 C 17.695 0.2 1 165 18 18 ILE CD1 C 13.823 0.2 1 166 18 18 ILE N N 115.364 0.1 1 167 19 19 SER H H 8.253 0.01 1 168 19 19 SER HA H 4.362 0.01 1 169 19 19 SER HB2 H 3.890 0.01 2 170 19 19 SER HB3 H 4.095 0.01 2 171 19 19 SER CA C 58.476 0.2 1 172 19 19 SER CB C 63.533 0.2 1 173 19 19 SER N N 119.891 0.1 1 174 20 20 LYS H H 8.918 0.01 1 175 20 20 LYS HA H 4.137 0.01 1 176 20 20 LYS HB2 H 1.805 0.01 1 177 20 20 LYS HB3 H 1.805 0.01 1 178 20 20 LYS HG2 H 1.367 0.01 2 179 20 20 LYS HG3 H 1.435 0.01 2 180 20 20 LYS HD2 H 1.644 0.01 1 181 20 20 LYS HD3 H 1.644 0.01 1 182 20 20 LYS HE2 H 2.958 0.01 1 183 20 20 LYS HE3 H 2.958 0.01 1 184 20 20 LYS C C 177.889 0.2 1 185 20 20 LYS CA C 59.485 0.2 1 186 20 20 LYS CB C 32.711 0.2 1 187 20 20 LYS CG C 24.637 0.2 1 188 20 20 LYS CD C 30.069 0.2 1 189 20 20 LYS CE C 41.741 0.2 1 190 20 20 LYS N N 124.782 0.1 1 191 21 21 GLU H H 8.361 0.01 1 192 21 21 GLU HA H 3.957 0.01 1 193 21 21 GLU HB2 H 1.993 0.01 1 194 21 21 GLU HB3 H 1.993 0.01 1 195 21 21 GLU HG2 H 2.345 0.01 1 196 21 21 GLU HG3 H 2.345 0.01 1 197 21 21 GLU C C 178.822 0.2 1 198 21 21 GLU CA C 59.529 0.2 1 199 21 21 GLU CB C 29.237 0.2 1 200 21 21 GLU CG C 36.354 0.2 1 201 21 21 GLU N N 117.831 0.1 1 202 22 22 ILE H H 7.353 0.01 1 203 22 22 ILE HA H 3.884 0.01 1 204 22 22 ILE HB H 2.034 0.01 1 205 22 22 ILE HG12 H 1.633 0.01 2 206 22 22 ILE HG13 H 1.333 0.01 2 207 22 22 ILE HG2 H 0.933 0.01 1 208 22 22 ILE HD1 H 0.927 0.01 1 209 22 22 ILE C C 179.247 0.2 1 210 22 22 ILE CA C 63.735 0.2 1 211 22 22 ILE CB C 37.415 0.2 1 212 22 22 ILE CG1 C 28.648 0.2 1 213 22 22 ILE CG2 C 17.430 0.2 1 214 22 22 ILE CD1 C 12.341 0.2 1 215 22 22 ILE N N 118.690 0.1 1 216 23 23 ILE H H 7.571 0.01 1 217 23 23 ILE HA H 3.733 0.01 1 218 23 23 ILE HB H 2.025 0.01 1 219 23 23 ILE HG12 H 1.652 0.01 1 220 23 23 ILE HG13 H 1.136 0.01 1 221 23 23 ILE HG2 H 0.905 0.01 1 222 23 23 ILE HD1 H 0.755 0.01 1 223 23 23 ILE C C 177.817 0.2 1 224 23 23 ILE CA C 64.172 0.2 1 225 23 23 ILE CB C 36.473 0.2 1 226 23 23 ILE CG1 C 28.896 0.2 1 227 23 23 ILE CG2 C 19.202 0.2 1 228 23 23 ILE CD1 C 12.330 0.2 1 229 23 23 ILE N N 120.880 0.1 1 230 24 24 ILE H H 8.709 0.01 1 231 24 24 ILE HA H 3.486 0.01 1 232 24 24 ILE HB H 1.870 0.01 1 233 24 24 ILE HG12 H 1.836 0.01 2 234 24 24 ILE HG13 H 0.750 0.01 2 235 24 24 ILE HG2 H 0.877 0.01 1 236 24 24 ILE HD1 H 0.717 0.01 1 237 24 24 ILE C C 177.759 0.2 1 238 24 24 ILE CA C 66.641 0.2 1 239 24 24 ILE CB C 37.307 0.2 1 240 24 24 ILE CG1 C 30.138 0.2 1 241 24 24 ILE CG2 C 17.677 0.2 1 242 24 24 ILE CD1 C 13.496 0.2 1 243 24 24 ILE N N 121.460 0.1 1 244 25 25 GLU H H 8.048 0.01 1 245 25 25 GLU HA H 4.177 0.01 1 246 25 25 GLU HB2 H 2.111 0.01 1 247 25 25 GLU HB3 H 2.186 0.01 1 248 25 25 GLU HG2 H 2.567 0.01 2 249 25 25 GLU HG3 H 2.261 0.01 2 250 25 25 GLU C C 179.348 0.2 1 251 25 25 GLU CA C 59.951 0.2 1 252 25 25 GLU CB C 29.340 0.2 1 253 25 25 GLU CG C 36.839 0.2 1 254 25 25 GLU N N 119.323 0.1 1 255 26 26 ALA H H 7.768 0.01 1 256 26 26 ALA HA H 4.325 0.01 1 257 26 26 ALA HB H 1.563 0.01 1 258 26 26 ALA C C 181.440 0.2 1 259 26 26 ALA CA C 54.935 0.2 1 260 26 26 ALA CB C 17.834 0.2 1 261 26 26 ALA N N 122.390 0.1 1 262 27 27 ILE H H 8.805 0.01 1 263 27 27 ILE HA H 3.575 0.01 1 264 27 27 ILE HB H 2.124 0.01 1 265 27 27 ILE HG12 H 0.752 0.01 1 266 27 27 ILE HG13 H 2.116 0.01 1 267 27 27 ILE HG2 H 0.790 0.01 1 268 27 27 ILE HD1 H 0.774 0.01 1 269 27 27 ILE C C 177.541 0.2 1 270 27 27 ILE CA C 66.536 0.2 1 271 27 27 ILE CB C 37.886 0.2 1 272 27 27 ILE CG1 C 29.480 0.2 1 273 27 27 ILE CG2 C 17.458 0.2 1 274 27 27 ILE CD1 C 14.434 0.2 1 275 27 27 ILE N N 122.342 0.1 1 276 28 28 GLU H H 8.882 0.01 1 277 28 28 GLU HA H 3.687 0.01 1 278 28 28 GLU HB2 H 2.386 0.01 2 279 28 28 GLU HB3 H 2.098 0.01 2 280 28 28 GLU HG2 H 2.585 0.01 2 281 28 28 GLU HG3 H 2.002 0.01 2 282 28 28 GLU C C 178.707 0.2 1 283 28 28 GLU CA C 61.458 0.2 1 284 28 28 GLU CB C 29.624 0.2 1 285 28 28 GLU CG C 38.061 0.2 1 286 28 28 GLU N N 120.188 0.1 1 287 29 29 ALA H H 8.065 0.01 1 288 29 29 ALA HA H 4.214 0.01 1 289 29 29 ALA HB H 1.574 0.01 1 290 29 29 ALA C C 181.200 0.2 1 291 29 29 ALA CA C 55.435 0.2 1 292 29 29 ALA CB C 18.090 0.2 1 293 29 29 ALA N N 119.293 0.1 1 294 30 30 ALA H H 8.099 0.01 1 295 30 30 ALA HA H 4.307 0.01 1 296 30 30 ALA HB H 1.479 0.01 1 297 30 30 ALA C C 181.315 0.2 1 298 30 30 ALA CA C 54.594 0.2 1 299 30 30 ALA CB C 18.704 0.2 1 300 30 30 ALA N N 121.729 0.1 1 301 31 31 LEU H H 8.863 0.01 1 302 31 31 LEU HA H 4.347 0.01 1 303 31 31 LEU HB2 H 1.506 0.01 1 304 31 31 LEU HB3 H 2.404 0.01 1 305 31 31 LEU HG H 2.147 0.01 1 306 31 31 LEU HD1 H 0.907 0.01 2 307 31 31 LEU HD2 H 0.865 0.01 2 308 31 31 LEU C C 179.137 0.2 1 309 31 31 LEU CA C 57.569 0.2 1 310 31 31 LEU CB C 42.353 0.2 1 311 31 31 LEU CG C 26.801 0.2 1 312 31 31 LEU CD1 C 27.347 0.2 1 313 31 31 LEU CD2 C 23.364 0.2 1 314 31 31 LEU N N 120.900 0.1 1 315 32 32 ILE H H 8.234 0.01 1 316 32 32 ILE HA H 3.699 0.01 1 317 32 32 ILE HB H 2.157 0.01 1 318 32 32 ILE HG12 H 2.003 0.01 1 319 32 32 ILE HG13 H 0.963 0.01 1 320 32 32 ILE HG2 H 1.028 0.01 1 321 32 32 ILE HD1 H 1.080 0.01 1 322 32 32 ILE C C 178.303 0.2 1 323 32 32 ILE CA C 66.066 0.2 1 324 32 32 ILE CB C 37.882 0.2 1 325 32 32 ILE CG1 C 29.761 0.2 1 326 32 32 ILE CG2 C 17.406 0.2 1 327 32 32 ILE CD1 C 13.744 0.2 1 328 32 32 ILE N N 122.410 0.1 1 329 33 33 SER H H 7.558 0.01 1 330 33 33 SER HA H 4.311 0.01 1 331 33 33 SER HB2 H 4.066 0.01 1 332 33 33 SER HB3 H 4.066 0.01 1 333 33 33 SER C C 177.012 0.2 1 334 33 33 SER CA C 61.860 0.2 1 335 33 33 SER CB C 62.508 0.2 1 336 33 33 SER N N 114.201 0.1 1 337 34 34 ALA H H 8.409 0.01 1 338 34 34 ALA HA H 4.215 0.01 1 339 34 34 ALA HB H 1.599 0.01 1 340 34 34 ALA C C 180.814 0.2 1 341 34 34 ALA CA C 55.283 0.2 1 342 34 34 ALA CB C 18.273 0.2 1 343 34 34 ALA N N 122.893 0.1 1 344 35 35 TYR H H 8.975 0.01 1 345 35 35 TYR HA H 4.393 0.01 1 346 35 35 TYR HB2 H 3.065 0.01 1 347 35 35 TYR HB3 H 3.375 0.01 1 348 35 35 TYR HD1 H 6.620 0.01 3 349 35 35 TYR HD2 H 6.620 0.01 3 350 35 35 TYR HE1 H 6.638 0.01 3 351 35 35 TYR HE2 H 6.638 0.01 3 352 35 35 TYR C C 177.892 0.2 1 353 35 35 TYR CA C 63.071 0.2 1 354 35 35 TYR CB C 38.021 0.2 1 355 35 35 TYR CD1 C 132.682 0.2 1 356 35 35 TYR CD2 C 132.682 0.2 1 357 35 35 TYR CE1 C 118.163 0.2 1 358 35 35 TYR CE2 C 118.163 0.2 1 359 35 35 TYR N N 120.259 0.1 1 360 36 36 LYS H H 8.654 0.01 1 361 36 36 LYS HA H 4.032 0.01 1 362 36 36 LYS HB2 H 1.967 0.01 1 363 36 36 LYS HB3 H 1.967 0.01 1 364 36 36 LYS HG2 H 1.954 0.01 1 365 36 36 LYS HG3 H 1.954 0.01 1 366 36 36 LYS HD2 H 1.761 0.01 1 367 36 36 LYS HD3 H 1.761 0.01 1 368 36 36 LYS HE2 H 3.089 0.01 1 369 36 36 LYS HE3 H 3.089 0.01 1 370 36 36 LYS C C 177.797 0.2 1 371 36 36 LYS CA C 59.900 0.2 1 372 36 36 LYS CB C 32.429 0.2 1 373 36 36 LYS CG C 26.651 0.2 1 374 36 36 LYS CD C 26.651 0.2 1 375 36 36 LYS CE C 42.571 0.2 1 376 36 36 LYS N N 120.942 0.1 1 377 37 37 ARG H H 8.138 0.01 1 378 37 37 ARG HA H 4.101 0.01 1 379 37 37 ARG HB2 H 1.892 0.01 2 380 37 37 ARG HB3 H 1.785 0.01 2 381 37 37 ARG HG2 H 1.731 0.01 2 382 37 37 ARG HG3 H 1.587 0.01 2 383 37 37 ARG HD2 H 3.210 0.01 1 384 37 37 ARG HD3 H 3.210 0.01 1 385 37 37 ARG C C 177.517 0.2 1 386 37 37 ARG CA C 58.276 0.2 1 387 37 37 ARG CB C 31.014 0.2 1 388 37 37 ARG CG C 27.500 0.2 1 389 37 37 ARG CD C 43.197 0.2 1 390 37 37 ARG N N 115.139 0.1 1 391 38 38 ASN H H 7.426 0.01 1 392 38 38 ASN HA H 4.540 0.01 1 393 38 38 ASN HB2 H 2.452 0.01 1 394 38 38 ASN HB3 H 1.935 0.01 1 395 38 38 ASN HD21 H 7.755 0.01 2 396 38 38 ASN HD22 H 7.297 0.01 2 397 38 38 ASN C C 173.994 0.2 1 398 38 38 ASN CA C 54.722 0.2 1 399 38 38 ASN CB C 42.077 0.2 1 400 38 38 ASN N N 112.555 0.1 1 401 38 38 ASN ND2 N 114.617 0.1 1 402 39 39 PHE H H 7.959 0.01 1 403 39 39 PHE HA H 4.569 0.01 1 404 39 39 PHE HB2 H 2.829 0.01 2 405 39 39 PHE HB3 H 1.951 0.01 2 406 39 39 PHE HD1 H 7.315 0.01 3 407 39 39 PHE HD2 H 7.315 0.01 3 408 39 39 PHE HE1 H 7.433 0.01 3 409 39 39 PHE HE2 H 7.433 0.01 3 410 39 39 PHE HZ H 7.340 0.01 1 411 39 39 PHE CA C 58.913 0.2 1 412 39 39 PHE CB C 39.781 0.2 1 413 39 39 PHE CD1 C 132.796 0.2 1 414 39 39 PHE CD2 C 132.796 0.2 1 415 39 39 PHE CE1 C 131.367 0.2 1 416 39 39 PHE CE2 C 131.367 0.2 1 417 39 39 PHE CZ C 129.406 0.2 1 418 39 39 PHE N N 116.711 0.1 1 419 40 40 ASN HA H 4.018 0.01 1 420 40 40 ASN HB2 H 2.984 0.01 2 421 40 40 ASN HB3 H 2.779 0.01 2 422 40 40 ASN HD21 H 6.819 0.01 2 423 40 40 ASN HD22 H 7.621 0.01 2 424 40 40 ASN CA C 58.944 0.2 1 425 40 40 ASN ND2 N 111.434 0.1 1 426 41 41 GLN HA H 4.298 0.01 1 427 41 41 GLN HB2 H 1.994 0.01 1 428 41 41 GLN HB3 H 1.994 0.01 1 429 41 41 GLN HG2 H 2.468 0.01 2 430 41 41 GLN HG3 H 2.393 0.01 2 431 41 41 GLN HE21 H 7.538 0.01 2 432 41 41 GLN HE22 H 6.863 0.01 2 433 41 41 GLN C C 175.237 0.2 1 434 41 41 GLN CA C 57.360 0.2 1 435 41 41 GLN CB C 28.724 0.2 1 436 41 41 GLN CG C 34.171 0.2 1 437 41 41 GLN NE2 N 112.055 0.1 1 438 42 42 ALA H H 7.817 0.01 1 439 42 42 ALA HA H 4.622 0.01 1 440 42 42 ALA HB H 1.356 0.01 1 441 42 42 ALA C C 175.922 0.2 1 442 42 42 ALA CA C 51.841 0.2 1 443 42 42 ALA CB C 21.576 0.2 1 444 42 42 ALA N N 120.514 0.1 1 445 43 43 GLN H H 7.400 0.01 1 446 43 43 GLN HA H 4.265 0.01 1 447 43 43 GLN HG3 H 2.351 0.01 2 448 43 43 GLN HE21 H 6.910 0.01 2 449 43 43 GLN HE22 H 7.572 0.01 2 450 43 43 GLN C C 174.942 0.2 1 451 43 43 GLN CA C 57.047 0.2 1 452 43 43 GLN CB C 30.863 0.2 1 453 43 43 GLN N N 117.594 0.1 1 454 43 43 GLN NE2 N 111.964 0.1 1 455 44 44 ASN H H 9.123 0.01 1 456 44 44 ASN HA H 5.005 0.01 1 457 44 44 ASN HB2 H 2.947 0.01 1 458 44 44 ASN HB3 H 2.947 0.01 1 459 44 44 ASN HD21 H 7.776 0.01 2 460 44 44 ASN HD22 H 7.066 0.01 2 461 44 44 ASN C C 174.365 0.2 1 462 44 44 ASN CA C 52.381 0.2 1 463 44 44 ASN CB C 38.177 0.2 1 464 44 44 ASN N N 120.467 0.1 1 465 44 44 ASN ND2 N 114.037 0.1 1 466 45 45 VAL H H 7.732 0.01 1 467 45 45 VAL HA H 5.376 0.01 1 468 45 45 VAL HB H 1.604 0.01 1 469 45 45 VAL HG1 H 0.678 0.01 1 470 45 45 VAL HG2 H 0.462 0.01 1 471 45 45 VAL C C 174.908 0.2 1 472 45 45 VAL CA C 59.022 0.2 1 473 45 45 VAL CB C 35.776 0.2 1 474 45 45 VAL CG1 C 19.154 0.2 1 475 45 45 VAL CG2 C 21.835 0.2 1 476 45 45 VAL N N 115.479 0.1 1 477 46 46 ARG H H 8.850 0.01 1 478 46 46 ARG HA H 4.566 0.01 1 479 46 46 ARG HB2 H 1.744 0.01 2 480 46 46 ARG HB3 H 1.658 0.01 2 481 46 46 ARG HG2 H 1.372 0.01 2 482 46 46 ARG HG3 H 1.430 0.01 2 483 46 46 ARG HD2 H 2.913 0.01 1 484 46 46 ARG HD3 H 2.913 0.01 1 485 46 46 ARG C C 173.790 0.2 1 486 46 46 ARG CA C 54.762 0.2 1 487 46 46 ARG CB C 33.946 0.2 1 488 46 46 ARG CG C 28.010 0.2 1 489 46 46 ARG CD C 42.978 0.2 1 490 46 46 ARG N N 121.146 0.1 1 491 47 47 VAL H H 8.444 0.01 1 492 47 47 VAL HA H 4.741 0.01 1 493 47 47 VAL HB H 1.997 0.01 1 494 47 47 VAL HG1 H 0.935 0.01 2 495 47 47 VAL HG2 H 0.827 0.01 2 496 47 47 VAL C C 173.541 0.2 1 497 47 47 VAL CA C 60.893 0.2 1 498 47 47 VAL CB C 33.563 0.2 1 499 47 47 VAL CG1 C 22.143 0.2 1 500 47 47 VAL CG2 C 21.787 0.2 1 501 47 47 VAL N N 122.339 0.1 1 502 48 48 ASP H H 9.068 0.01 1 503 48 48 ASP HA H 4.946 0.01 1 504 48 48 ASP HB2 H 2.824 0.01 2 505 48 48 ASP HB3 H 2.418 0.01 2 506 48 48 ASP C C 173.744 0.2 1 507 48 48 ASP CA C 52.651 0.2 1 508 48 48 ASP CB C 45.225 0.2 1 509 48 48 ASP N N 127.701 0.1 1 510 49 49 LEU H H 9.369 0.01 1 511 49 49 LEU HA H 4.774 0.01 1 512 49 49 LEU HB2 H 1.889 0.01 2 513 49 49 LEU HB3 H 1.145 0.01 2 514 49 49 LEU HG H 1.423 0.01 1 515 49 49 LEU HD1 H 0.760 0.01 2 516 49 49 LEU HD2 H 0.705 0.01 2 517 49 49 LEU C C 174.531 0.2 1 518 49 49 LEU CA C 54.337 0.2 1 519 49 49 LEU CB C 43.192 0.2 1 520 49 49 LEU CG C 28.281 0.2 1 521 49 49 LEU CD1 C 26.177 0.2 1 522 49 49 LEU CD2 C 25.000 0.2 1 523 49 49 LEU N N 130.945 0.1 1 524 50 50 ASN H H 8.672 0.01 1 525 50 50 ASN HA H 4.629 0.01 1 526 50 50 ASN HB2 H 2.807 0.01 2 527 50 50 ASN HB3 H 3.018 0.01 2 528 50 50 ASN HD21 H 7.306 0.01 1 529 50 50 ASN HD22 H 7.875 0.01 1 530 50 50 ASN C C 176.602 0.2 1 531 50 50 ASN CA C 54.048 0.2 1 532 50 50 ASN CB C 39.891 0.2 1 533 50 50 ASN N N 126.268 0.1 1 534 50 50 ASN ND2 N 115.765 0.1 1 535 51 51 ARG H H 8.984 0.01 1 536 51 51 ARG HA H 3.789 0.01 1 537 51 51 ARG HB2 H 2.024 0.01 2 538 51 51 ARG HB3 H 1.784 0.01 2 539 51 51 ARG HG2 H 1.766 0.01 1 540 51 51 ARG HG3 H 1.766 0.01 1 541 51 51 ARG HD2 H 3.176 0.01 1 542 51 51 ARG HD3 H 3.176 0.01 1 543 51 51 ARG C C 175.681 0.2 1 544 51 51 ARG CA C 58.162 0.2 1 545 51 51 ARG CB C 29.944 0.2 1 546 51 51 ARG CG C 27.854 0.2 1 547 51 51 ARG CD C 42.918 0.2 1 548 51 51 ARG N N 125.897 0.1 1 549 52 52 GLU H H 8.541 0.01 1 550 52 52 GLU HA H 4.368 0.01 1 551 52 52 GLU HB2 H 2.130 0.01 1 552 52 52 GLU HB3 H 2.196 0.01 1 553 52 52 GLU HG2 H 2.203 0.01 2 554 52 52 GLU HG3 H 2.264 0.01 2 555 52 52 GLU C C 178.049 0.2 1 556 52 52 GLU CA C 58.048 0.2 1 557 52 52 GLU CB C 30.716 0.2 1 558 52 52 GLU CG C 36.771 0.2 1 559 52 52 GLU N N 116.733 0.1 1 560 53 53 THR H H 8.085 0.01 1 561 53 53 THR HA H 4.424 0.01 1 562 53 53 THR HB H 4.400 0.01 1 563 53 53 THR HG2 H 1.172 0.01 1 564 53 53 THR C C 176.352 0.2 1 565 53 53 THR CA C 61.320 0.2 1 566 53 53 THR CB C 71.220 0.2 1 567 53 53 THR CG2 C 21.137 0.2 1 568 53 53 THR N N 106.556 0.1 1 569 54 54 GLY H H 8.330 0.01 1 570 54 54 GLY HA2 H 3.550 0.01 1 571 54 54 GLY HA3 H 4.065 0.01 1 572 54 54 GLY C C 172.690 0.2 1 573 54 54 GLY CA C 45.417 0.2 1 574 54 54 GLY N N 111.843 0.1 1 575 55 55 SER H H 7.653 0.01 1 576 55 55 SER HA H 4.279 0.01 1 577 55 55 SER HB2 H 3.743 0.01 2 578 55 55 SER HB3 H 3.784 0.01 2 579 55 55 SER C C 174.127 0.2 1 580 55 55 SER CA C 59.229 0.2 1 581 55 55 SER CB C 63.939 0.2 1 582 55 55 SER N N 113.844 0.1 1 583 56 56 ILE H H 8.478 0.01 1 584 56 56 ILE HA H 5.082 0.01 1 585 56 56 ILE HB H 1.724 0.01 1 586 56 56 ILE HG12 H 1.778 0.01 2 587 56 56 ILE HG13 H 0.922 0.01 2 588 56 56 ILE HG2 H 0.850 0.01 1 589 56 56 ILE HD1 H 0.811 0.01 1 590 56 56 ILE C C 175.346 0.2 1 591 56 56 ILE CA C 59.967 0.2 1 592 56 56 ILE CB C 40.165 0.2 1 593 56 56 ILE CG1 C 28.609 0.2 1 594 56 56 ILE CG2 C 18.787 0.2 1 595 56 56 ILE CD1 C 14.187 0.2 1 596 56 56 ILE N N 125.286 0.1 1 597 57 57 ARG H H 8.590 0.01 1 598 57 57 ARG HA H 4.740 0.01 1 599 57 57 ARG HB2 H 1.532 0.01 2 600 57 57 ARG HB3 H 1.026 0.01 2 601 57 57 ARG HG2 H 1.612 0.01 1 602 57 57 ARG HG3 H 1.612 0.01 1 603 57 57 ARG HD2 H 3.201 0.01 2 604 57 57 ARG HD3 H 3.094 0.01 2 605 57 57 ARG C C 173.921 0.2 1 606 57 57 ARG CA C 54.311 0.2 1 607 57 57 ARG CB C 35.805 0.2 1 608 57 57 ARG CG C 27.110 0.2 1 609 57 57 ARG CD C 44.211 0.2 1 610 57 57 ARG N N 126.332 0.1 1 611 58 58 VAL H H 8.585 0.01 1 612 58 58 VAL HA H 4.334 0.01 1 613 58 58 VAL HB H 1.046 0.01 1 614 58 58 VAL HG1 H -0.156 0.01 2 615 58 58 VAL HG2 H 0.133 0.01 2 616 58 58 VAL C C 174.204 0.2 1 617 58 58 VAL CA C 60.861 0.2 1 618 58 58 VAL CB C 33.383 0.2 1 619 58 58 VAL CG1 C 20.430 0.2 1 620 58 58 VAL CG2 C 20.774 0.2 1 621 58 58 VAL N N 120.987 0.1 1 622 59 59 PHE H H 8.920 0.01 1 623 59 59 PHE HA H 5.046 0.01 1 624 59 59 PHE HB2 H 2.622 0.01 2 625 59 59 PHE HB3 H 2.512 0.01 2 626 59 59 PHE HD1 H 6.674 0.01 3 627 59 59 PHE HD2 H 6.674 0.01 3 628 59 59 PHE HE1 H 7.171 0.01 3 629 59 59 PHE HE2 H 7.171 0.01 3 630 59 59 PHE HZ H 7.027 0.01 1 631 59 59 PHE C C 174.446 0.2 1 632 59 59 PHE CA C 56.695 0.2 1 633 59 59 PHE CB C 42.779 0.2 1 634 59 59 PHE CD1 C 130.867 0.2 1 635 59 59 PHE CD2 C 130.867 0.2 1 636 59 59 PHE CE1 C 131.061 0.2 1 637 59 59 PHE CE2 C 131.061 0.2 1 638 59 59 PHE CZ C 129.221 0.2 1 639 59 59 PHE N N 124.913 0.1 1 640 60 60 ALA H H 9.457 0.01 1 641 60 60 ALA HA H 5.102 0.01 1 642 60 60 ALA HB H 1.169 0.01 1 643 60 60 ALA C C 176.017 0.2 1 644 60 60 ALA CA C 50.083 0.2 1 645 60 60 ALA CB C 22.400 0.2 1 646 60 60 ALA N N 124.035 0.1 1 647 61 61 ARG H H 8.447 0.01 1 648 61 61 ARG HA H 4.958 0.01 1 649 61 61 ARG HB2 H 1.593 0.01 1 650 61 61 ARG HB3 H 1.593 0.01 1 651 61 61 ARG HG2 H 1.528 0.01 2 652 61 61 ARG HG3 H 1.433 0.01 2 653 61 61 ARG HD2 H 3.111 0.01 2 654 61 61 ARG HD3 H 2.992 0.01 2 655 61 61 ARG C C 176.737 0.2 1 656 61 61 ARG CA C 55.375 0.2 1 657 61 61 ARG CB C 31.230 0.2 1 658 61 61 ARG CG C 28.211 0.2 1 659 61 61 ARG CD C 43.533 0.2 1 660 61 61 ARG N N 121.530 0.1 1 661 62 62 LYS H H 9.137 0.01 1 662 62 62 LYS HA H 4.709 0.01 1 663 62 62 LYS HB2 H 1.321 0.01 1 664 62 62 LYS HB3 H 1.198 0.01 1 665 62 62 LYS HG2 H 0.881 0.01 1 666 62 62 LYS HG3 H 1.126 0.01 1 667 62 62 LYS HD2 H 1.436 0.01 2 668 62 62 LYS HD3 H 1.267 0.01 2 669 62 62 LYS HE2 H 2.419 0.01 2 670 62 62 LYS HE3 H 2.796 0.01 2 671 62 62 LYS C C 173.899 0.2 1 672 62 62 LYS CA C 54.812 0.2 1 673 62 62 LYS CB C 37.147 0.2 1 674 62 62 LYS CG C 26.389 0.2 1 675 62 62 LYS CD C 29.970 0.2 1 676 62 62 LYS CE C 42.345 0.2 1 677 62 62 LYS N N 124.784 0.1 1 678 63 63 ASP H H 8.334 0.01 1 679 63 63 ASP HA H 4.877 0.01 1 680 63 63 ASP HB2 H 2.447 0.01 1 681 63 63 ASP HB3 H 2.587 0.01 1 682 63 63 ASP C C 175.560 0.2 1 683 63 63 ASP CA C 54.576 0.2 1 684 63 63 ASP CB C 42.841 0.2 1 685 63 63 ASP N N 122.552 0.1 1 686 64 64 VAL H H 8.693 0.01 1 687 64 64 VAL HA H 4.557 0.01 1 688 64 64 VAL HB H 2.131 0.01 1 689 64 64 VAL HG1 H 0.521 0.01 2 690 64 64 VAL HG2 H 0.577 0.01 2 691 64 64 VAL C C 177.260 0.2 1 692 64 64 VAL CA C 62.268 0.2 1 693 64 64 VAL CB C 30.348 0.2 1 694 64 64 VAL CG1 C 22.629 0.2 1 695 64 64 VAL CG2 C 22.945 0.2 1 696 64 64 VAL N N 123.109 0.1 1 697 65 65 VAL H H 8.656 0.01 1 698 65 65 VAL HA H 4.939 0.01 1 699 65 65 VAL HB H 2.249 0.01 1 700 65 65 VAL HG1 H 0.909 0.01 1 701 65 65 VAL HG2 H 0.528 0.01 1 702 65 65 VAL C C 174.754 0.2 1 703 65 65 VAL CA C 59.173 0.2 1 704 65 65 VAL CB C 36.289 0.2 1 705 65 65 VAL CG1 C 21.451 0.2 1 706 65 65 VAL CG2 C 20.136 0.2 1 707 65 65 VAL N N 122.320 0.1 1 708 66 66 ASP H H 8.628 0.01 1 709 66 66 ASP HA H 4.499 0.01 1 710 66 66 ASP HB2 H 2.628 0.01 1 711 66 66 ASP HB3 H 2.628 0.01 1 712 66 66 ASP C C 176.565 0.2 1 713 66 66 ASP CA C 57.236 0.2 1 714 66 66 ASP CB C 41.662 0.2 1 715 66 66 ASP N N 119.805 0.1 1 716 67 67 GLU H H 7.525 0.01 1 717 67 67 GLU HA H 4.350 0.01 1 718 67 67 GLU HB2 H 1.768 0.01 1 719 67 67 GLU HB3 H 1.817 0.01 1 720 67 67 GLU HG2 H 1.982 0.01 1 721 67 67 GLU HG3 H 1.982 0.01 1 722 67 67 GLU C C 173.736 0.2 1 723 67 67 GLU CA C 55.203 0.2 1 724 67 67 GLU CB C 32.240 0.2 1 725 67 67 GLU CG C 35.765 0.2 1 726 67 67 GLU N N 117.604 0.1 1 727 68 68 VAL H H 8.573 0.01 1 728 68 68 VAL HA H 3.578 0.01 1 729 68 68 VAL HB H 1.863 0.01 1 730 68 68 VAL HG1 H 0.766 0.01 2 731 68 68 VAL HG2 H 0.735 0.01 2 732 68 68 VAL C C 175.885 0.2 1 733 68 68 VAL CA C 63.397 0.2 1 734 68 68 VAL CB C 32.452 0.2 1 735 68 68 VAL CG1 C 20.977 0.2 1 736 68 68 VAL CG2 C 22.993 0.2 1 737 68 68 VAL N N 125.774 0.1 1 738 69 69 TYR H H 9.801 0.01 1 739 69 69 TYR HA H 4.642 0.01 1 740 69 69 TYR HB2 H 3.157 0.01 2 741 69 69 TYR HB3 H 3.071 0.01 2 742 69 69 TYR HD1 H 7.233 0.01 3 743 69 69 TYR HD2 H 7.233 0.01 3 744 69 69 TYR HE1 H 6.817 0.01 3 745 69 69 TYR HE2 H 6.817 0.01 3 746 69 69 TYR C C 176.100 0.2 1 747 69 69 TYR CA C 59.092 0.2 1 748 69 69 TYR CB C 39.830 0.2 1 749 69 69 TYR CD1 C 133.256 0.2 1 750 69 69 TYR CD2 C 133.256 0.2 1 751 69 69 TYR CE1 C 118.216 0.2 1 752 69 69 TYR CE2 C 118.216 0.2 1 753 69 69 TYR N N 129.859 0.1 1 754 70 70 ASP H H 8.348 0.01 1 755 70 70 ASP HA H 4.772 0.01 1 756 70 70 ASP HB2 H 2.862 0.01 1 757 70 70 ASP HB3 H 2.414 0.01 1 758 70 70 ASP C C 176.622 0.2 1 759 70 70 ASP CA C 52.885 0.2 1 760 70 70 ASP CB C 41.878 0.2 1 761 70 70 ASP N N 120.204 0.1 1 762 71 71 GLN H H 9.097 0.01 1 763 71 71 GLN HA H 4.315 0.01 1 764 71 71 GLN HB2 H 2.245 0.01 2 765 71 71 GLN HB3 H 2.171 0.01 2 766 71 71 GLN HG2 H 2.390 0.01 2 767 71 71 GLN HG3 H 2.524 0.01 2 768 71 71 GLN HE21 H 7.554 0.01 2 769 71 71 GLN HE22 H 6.898 0.01 2 770 71 71 GLN C C 175.819 0.2 1 771 71 71 GLN CA C 57.914 0.2 1 772 71 71 GLN CB C 28.307 0.2 1 773 71 71 GLN CG C 33.502 0.2 1 774 71 71 GLN N N 125.440 0.1 1 775 71 71 GLN NE2 N 111.855 0.1 1 776 72 72 ARG H H 8.534 0.01 1 777 72 72 ARG HA H 4.252 0.01 1 778 72 72 ARG HB2 H 2.093 0.01 1 779 72 72 ARG HB3 H 2.093 0.01 1 780 72 72 ARG HG3 H 1.770 0.01 1 781 72 72 ARG HD2 H 3.214 0.01 2 782 72 72 ARG HD3 H 3.339 0.01 2 783 72 72 ARG C C 178.087 0.2 1 784 72 72 ARG CA C 58.532 0.2 1 785 72 72 ARG CB C 30.143 0.2 1 786 72 72 ARG CG C 27.854 0.2 1 787 72 72 ARG CD C 43.400 0.2 1 788 72 72 ARG N N 116.306 0.1 1 789 73 73 LEU H H 7.460 0.01 1 790 73 73 LEU HA H 4.621 0.01 1 791 73 73 LEU HB2 H 1.702 0.01 1 792 73 73 LEU HB3 H 1.992 0.01 1 793 73 73 LEU HG H 1.501 0.01 1 794 73 73 LEU HD1 H 0.941 0.01 2 795 73 73 LEU HD2 H 0.963 0.01 2 796 73 73 LEU C C 175.946 0.2 1 797 73 73 LEU CA C 55.250 0.2 1 798 73 73 LEU CB C 46.960 0.2 1 799 73 73 LEU CG C 27.423 0.2 1 800 73 73 LEU CD1 C 23.743 0.2 1 801 73 73 LEU CD2 C 25.404 0.2 1 802 73 73 LEU N N 116.734 0.1 1 803 74 74 GLU H H 7.752 0.01 1 804 74 74 GLU HA H 5.403 0.01 1 805 74 74 GLU HB2 H 2.207 0.01 1 806 74 74 GLU HB3 H 1.964 0.01 1 807 74 74 GLU HG2 H 2.224 0.01 2 808 74 74 GLU HG3 H 2.342 0.01 2 809 74 74 GLU C C 173.709 0.2 1 810 74 74 GLU CA C 54.914 0.2 1 811 74 74 GLU CB C 35.053 0.2 1 812 74 74 GLU CG C 36.193 0.2 1 813 74 74 GLU N N 118.787 0.1 1 814 75 75 ILE H H 8.975 0.01 1 815 75 75 ILE HA H 4.507 0.01 1 816 75 75 ILE HB H 1.391 0.01 1 817 75 75 ILE HG12 H 1.650 0.01 1 818 75 75 ILE HG13 H 1.330 0.01 1 819 75 75 ILE HG2 H 0.588 0.01 1 820 75 75 ILE HD1 H 0.669 0.01 1 821 75 75 ILE C C 172.126 0.2 1 822 75 75 ILE CA C 58.664 0.2 1 823 75 75 ILE CB C 42.560 0.2 1 824 75 75 ILE CG1 C 28.588 0.2 1 825 75 75 ILE CG2 C 16.395 0.2 1 826 75 75 ILE CD1 C 14.267 0.2 1 827 75 75 ILE N N 119.803 0.1 1 828 76 76 SER H H 8.810 0.01 1 829 76 76 SER HA H 4.505 0.01 1 830 76 76 SER HB2 H 4.040 0.01 2 831 76 76 SER HB3 H 4.492 0.01 2 832 76 76 SER C C 176.145 0.2 1 833 76 76 SER CA C 58.108 0.2 1 834 76 76 SER CB C 65.000 0.2 1 835 76 76 SER N N 123.236 0.1 1 836 77 77 ILE H H 8.321 0.01 1 837 77 77 ILE HA H 3.935 0.01 1 838 77 77 ILE HB H 1.543 0.01 1 839 77 77 ILE HG12 H 1.194 0.01 1 840 77 77 ILE HG13 H 1.299 0.01 1 841 77 77 ILE HG2 H 1.072 0.01 1 842 77 77 ILE HD1 H 0.955 0.01 1 843 77 77 ILE C C 175.806 0.2 1 844 77 77 ILE CA C 61.928 0.2 1 845 77 77 ILE CB C 38.031 0.2 1 846 77 77 ILE CG1 C 28.881 0.2 1 847 77 77 ILE CG2 C 18.047 0.2 1 848 77 77 ILE CD1 C 15.056 0.2 1 849 77 77 ILE N N 120.629 0.1 1 850 78 78 GLU H H 8.222 0.01 1 851 78 78 GLU HA H 4.082 0.01 1 852 78 78 GLU HB2 H 2.064 0.01 2 853 78 78 GLU HB3 H 1.923 0.01 2 854 78 78 GLU HG2 H 2.329 0.01 2 855 78 78 GLU HG3 H 2.280 0.01 2 856 78 78 GLU C C 179.829 0.2 1 857 78 78 GLU CA C 60.180 0.2 1 858 78 78 GLU CB C 28.988 0.2 1 859 78 78 GLU CG C 36.793 0.2 1 860 78 78 GLU N N 121.032 0.1 1 861 79 79 GLU H H 7.908 0.01 1 862 79 79 GLU HA H 4.012 0.01 1 863 79 79 GLU HB2 H 1.991 0.01 1 864 79 79 GLU HB3 H 2.113 0.01 1 865 79 79 GLU HG2 H 2.364 0.01 2 866 79 79 GLU HG3 H 2.159 0.01 2 867 79 79 GLU C C 180.339 0.2 1 868 79 79 GLU CA C 59.332 0.2 1 869 79 79 GLU CB C 29.317 0.2 1 870 79 79 GLU CG C 37.099 0.2 1 871 79 79 GLU N N 120.710 0.1 1 872 80 80 ALA H H 9.132 0.01 1 873 80 80 ALA HA H 3.966 0.01 1 874 80 80 ALA HB H 1.348 0.01 1 875 80 80 ALA C C 179.833 0.2 1 876 80 80 ALA CA C 55.881 0.2 1 877 80 80 ALA CB C 18.870 0.2 1 878 80 80 ALA N N 122.879 0.1 1 879 81 81 GLN H H 8.709 0.01 1 880 81 81 GLN HA H 4.749 0.01 1 881 81 81 GLN HB2 H 1.962 0.01 1 882 81 81 GLN HB3 H 2.143 0.01 1 883 81 81 GLN HG2 H 2.749 0.01 2 884 81 81 GLN HG3 H 2.527 0.01 2 885 81 81 GLN HE21 H 6.744 0.01 2 886 81 81 GLN HE22 H 7.820 0.01 2 887 81 81 GLN C C 178.126 0.2 1 888 81 81 GLN CA C 57.682 0.2 1 889 81 81 GLN CB C 27.307 0.2 1 890 81 81 GLN CG C 35.543 0.2 1 891 81 81 GLN N N 115.829 0.1 1 892 81 81 GLN NE2 N 111.504 0.1 1 893 82 82 GLY H H 7.479 0.01 1 894 82 82 GLY HA2 H 3.986 0.01 2 895 82 82 GLY HA3 H 3.802 0.01 2 896 82 82 GLY C C 174.917 0.2 1 897 82 82 GLY CA C 45.915 0.2 1 898 82 82 GLY N N 105.531 0.1 1 899 83 83 ILE H H 7.634 0.01 1 900 83 83 ILE HA H 3.970 0.01 1 901 83 83 ILE HB H 2.358 0.01 1 902 83 83 ILE HG12 H 1.874 0.01 2 903 83 83 ILE HG13 H 1.056 0.01 2 904 83 83 ILE HG2 H 1.138 0.01 1 905 83 83 ILE HD1 H 0.879 0.01 1 906 83 83 ILE C C 177.209 0.2 1 907 83 83 ILE CA C 64.305 0.2 1 908 83 83 ILE CB C 38.452 0.2 1 909 83 83 ILE CG1 C 27.761 0.2 1 910 83 83 ILE CG2 C 17.724 0.2 1 911 83 83 ILE CD1 C 14.113 0.2 1 912 83 83 ILE N N 122.828 0.1 1 913 84 84 HIS H H 8.155 0.01 1 914 84 84 HIS HA H 4.713 0.01 1 915 84 84 HIS HB2 H 2.662 0.01 1 916 84 84 HIS HB3 H 2.400 0.01 1 917 84 84 HIS HD2 H 6.897 0.01 1 918 84 84 HIS HE1 H 7.640 0.01 1 919 84 84 HIS CA C 55.487 0.2 1 920 84 84 HIS CB C 33.506 0.2 1 921 84 84 HIS CD2 C 118.471 0.2 1 922 84 84 HIS CE1 C 138.689 0.2 1 923 84 84 HIS N N 118.927 0.1 1 924 85 85 PRO HA H 4.456 0.01 1 925 85 85 PRO HB2 H 2.316 0.01 2 926 85 85 PRO HB3 H 1.941 0.01 2 927 85 85 PRO HG2 H 1.934 0.01 2 928 85 85 PRO HG3 H 1.765 0.01 2 929 85 85 PRO HD2 H 2.888 0.01 2 930 85 85 PRO HD3 H 3.491 0.01 2 931 85 85 PRO C C 177.357 0.2 1 932 85 85 PRO CA C 64.475 0.2 1 933 85 85 PRO CB C 32.489 0.2 1 934 85 85 PRO CG C 27.191 0.2 1 935 85 85 PRO CD C 51.011 0.2 1 936 86 86 GLU H H 8.938 0.01 1 937 86 86 GLU HA H 4.286 0.01 1 938 86 86 GLU HB2 H 2.200 0.01 2 939 86 86 GLU HB3 H 1.827 0.01 2 940 86 86 GLU HG2 H 2.212 0.01 1 941 86 86 GLU HG3 H 2.212 0.01 1 942 86 86 GLU C C 177.624 0.2 1 943 86 86 GLU CA C 56.619 0.2 1 944 86 86 GLU CB C 29.389 0.2 1 945 86 86 GLU CG C 37.179 0.2 1 946 86 86 GLU N N 116.314 0.1 1 947 87 87 TYR H H 7.447 0.01 1 948 87 87 TYR HA H 4.744 0.01 1 949 87 87 TYR HB2 H 2.770 0.01 1 950 87 87 TYR HB3 H 2.844 0.01 1 951 87 87 TYR HD1 H 7.518 0.01 3 952 87 87 TYR HD2 H 7.518 0.01 3 953 87 87 TYR HE1 H 6.785 0.01 3 954 87 87 TYR HE2 H 6.785 0.01 3 955 87 87 TYR C C 174.533 0.2 1 956 87 87 TYR CA C 59.117 0.2 1 957 87 87 TYR CB C 38.859 0.2 1 958 87 87 TYR CD1 C 132.823 0.2 1 959 87 87 TYR CD2 C 132.823 0.2 1 960 87 87 TYR CE1 C 118.659 0.2 1 961 87 87 TYR CE2 C 118.659 0.2 1 962 87 87 TYR N N 119.773 0.1 1 963 88 88 MET H H 9.023 0.01 1 964 88 88 MET HA H 4.770 0.01 1 965 88 88 MET HB2 H 2.013 0.01 1 966 88 88 MET HB3 H 1.898 0.01 1 967 88 88 MET HG2 H 2.624 0.01 1 968 88 88 MET HG3 H 2.624 0.01 1 969 88 88 MET HE H 2.148 0.01 1 970 88 88 MET C C 175.638 0.2 1 971 88 88 MET CA C 53.133 0.2 1 972 88 88 MET CB C 37.102 0.2 1 973 88 88 MET CG C 31.910 0.2 1 974 88 88 MET CE C 17.530 0.2 1 975 88 88 MET N N 118.298 0.1 1 976 89 89 VAL H H 8.313 0.01 1 977 89 89 VAL HA H 3.330 0.01 1 978 89 89 VAL HB H 1.900 0.01 1 979 89 89 VAL HG1 H 0.927 0.01 2 980 89 89 VAL HG2 H 1.002 0.01 2 981 89 89 VAL C C 177.432 0.2 1 982 89 89 VAL CA C 65.675 0.2 1 983 89 89 VAL CB C 31.321 0.2 1 984 89 89 VAL CG1 C 23.085 0.2 1 985 89 89 VAL CG2 C 21.214 0.2 1 986 89 89 VAL N N 120.157 0.1 1 987 90 90 GLY H H 8.551 0.01 1 988 90 90 GLY HA2 H 4.550 0.01 2 989 90 90 GLY HA3 H 3.763 0.01 2 990 90 90 GLY C C 175.196 0.2 1 991 90 90 GLY CA C 44.685 0.2 1 992 90 90 GLY N N 116.935 0.1 1 993 91 91 ASP H H 8.073 0.01 1 994 91 91 ASP HA H 4.790 0.01 1 995 91 91 ASP HB2 H 2.953 0.01 2 996 91 91 ASP HB3 H 2.647 0.01 2 997 91 91 ASP C C 174.431 0.2 1 998 91 91 ASP CA C 55.011 0.2 1 999 91 91 ASP CB C 42.079 0.2 1 1000 91 91 ASP N N 121.616 0.1 1 1001 92 92 VAL H H 8.216 0.01 1 1002 92 92 VAL HA H 4.709 0.01 1 1003 92 92 VAL HB H 1.793 0.01 1 1004 92 92 VAL HG1 H 0.743 0.01 1 1005 92 92 VAL HG2 H 0.921 0.01 1 1006 92 92 VAL C C 175.602 0.2 1 1007 92 92 VAL CA C 61.527 0.2 1 1008 92 92 VAL CB C 34.110 0.2 1 1009 92 92 VAL CG1 C 21.194 0.2 1 1010 92 92 VAL CG2 C 20.992 0.2 1 1011 92 92 VAL N N 118.919 0.1 1 1012 93 93 VAL H H 8.812 0.01 1 1013 93 93 VAL HA H 4.231 0.01 1 1014 93 93 VAL HB H 1.553 0.01 1 1015 93 93 VAL HG1 H 0.281 0.01 2 1016 93 93 VAL HG2 H 0.394 0.01 2 1017 93 93 VAL C C 174.105 0.2 1 1018 93 93 VAL CA C 59.644 0.2 1 1019 93 93 VAL CB C 34.661 0.2 1 1020 93 93 VAL CG1 C 20.510 0.2 1 1021 93 93 VAL CG2 C 20.912 0.2 1 1022 93 93 VAL N N 123.922 0.1 1 1023 94 94 GLU H H 8.312 0.01 1 1024 94 94 GLU HA H 5.347 0.01 1 1025 94 94 GLU HB2 H 1.719 0.01 1 1026 94 94 GLU HB3 H 1.719 0.01 1 1027 94 94 GLU HG2 H 1.867 0.01 1 1028 94 94 GLU HG3 H 2.154 0.01 1 1029 94 94 GLU C C 175.708 0.2 1 1030 94 94 GLU CA C 54.979 0.2 1 1031 94 94 GLU CB C 31.612 0.2 1 1032 94 94 GLU CG C 38.126 0.2 1 1033 94 94 GLU N N 123.605 0.1 1 1034 95 95 ILE H H 9.045 0.01 1 1035 95 95 ILE HA H 4.601 0.01 1 1036 95 95 ILE HB H 1.727 0.01 1 1037 95 95 ILE HG12 H 1.106 0.01 2 1038 95 95 ILE HG13 H 1.376 0.01 2 1039 95 95 ILE HG2 H 0.851 0.01 1 1040 95 95 ILE HD1 H 0.725 0.01 1 1041 95 95 ILE C C 175.081 0.2 1 1042 95 95 ILE CA C 58.601 0.2 1 1043 95 95 ILE CB C 41.727 0.2 1 1044 95 95 ILE CG1 C 26.829 0.2 1 1045 95 95 ILE CG2 C 17.268 0.2 1 1046 95 95 ILE CD1 C 13.202 0.2 1 1047 95 95 ILE N N 123.581 0.1 1 1048 96 96 GLU H H 9.256 0.01 1 1049 96 96 GLU HA H 4.098 0.01 1 1050 96 96 GLU HB2 H 2.079 0.01 2 1051 96 96 GLU HB3 H 1.899 0.01 2 1052 96 96 GLU C C 176.845 0.2 1 1053 96 96 GLU CA C 57.853 0.2 1 1054 96 96 GLU CB C 28.323 0.2 1 1055 96 96 GLU N N 128.094 0.1 1 1056 97 97 VAL H H 8.609 0.01 1 1057 97 97 VAL HA H 4.568 0.01 1 1058 97 97 VAL HB H 2.410 0.01 1 1059 97 97 VAL HG1 H 0.254 0.01 1 1060 97 97 VAL HG2 H 0.748 0.01 1 1061 97 97 VAL C C 175.051 0.2 1 1062 97 97 VAL CA C 59.796 0.2 1 1063 97 97 VAL CB C 32.399 0.2 1 1064 97 97 VAL CG1 C 18.482 0.2 1 1065 97 97 VAL CG2 C 21.452 0.2 1 1066 97 97 VAL N N 118.446 0.1 1 1067 98 98 THR H H 7.396 0.01 1 1068 98 98 THR HA H 3.320 0.01 1 1069 98 98 THR HB H 3.924 0.01 1 1070 98 98 THR HG2 H 1.233 0.01 1 1071 98 98 THR CA C 61.628 0.2 1 1072 98 98 THR CB C 70.031 0.2 1 1073 98 98 THR CG2 C 23.131 0.2 1 1074 98 98 THR N N 119.118 0.1 1 1075 99 99 PRO HA H 4.458 0.01 1 1076 99 99 PRO HB2 H 2.245 0.01 1 1077 99 99 PRO HB3 H 1.488 0.01 1 1078 99 99 PRO HG2 H 0.800 0.01 1 1079 99 99 PRO HG3 H 1.486 0.01 1 1080 99 99 PRO HD2 H 3.632 0.01 1 1081 99 99 PRO HD3 H 2.763 0.01 1 1082 99 99 PRO CA C 62.348 0.2 1 1083 99 99 PRO CB C 33.182 0.2 1 1084 99 99 PRO CG C 26.883 0.2 1 1085 99 99 PRO CD C 50.948 0.2 1 1086 100 100 LYS HA H 4.126 0.01 1 1087 100 100 LYS HB2 H 1.859 0.01 2 1088 100 100 LYS HB3 H 1.926 0.01 2 1089 100 100 LYS HG2 H 1.561 0.01 2 1090 100 100 LYS HG3 H 1.525 0.01 2 1091 100 100 LYS HD2 H 1.753 0.01 1 1092 100 100 LYS HD3 H 1.753 0.01 1 1093 100 100 LYS HE2 H 3.068 0.01 1 1094 100 100 LYS HE3 H 3.068 0.01 1 1095 100 100 LYS CA C 58.773 0.2 1 1096 100 100 LYS CB C 32.195 0.2 1 1097 100 100 LYS CG C 24.786 0.2 1 1098 100 100 LYS CD C 29.160 0.2 1 1099 100 100 LYS CE C 42.298 0.2 1 1100 101 101 ASP HA H 4.924 0.01 1 1101 101 101 ASP HB2 H 2.949 0.01 2 1102 101 101 ASP HB3 H 2.838 0.01 2 1103 101 101 ASP C C 176.884 0.2 1 1104 101 101 ASP CA C 54.134 0.2 1 1105 101 101 ASP CB C 40.272 0.2 1 1106 102 102 PHE H H 7.862 0.01 1 1107 102 102 PHE HA H 4.295 0.01 1 1108 102 102 PHE HB2 H 2.961 0.01 1 1109 102 102 PHE HB3 H 3.155 0.01 1 1110 102 102 PHE HD1 H 7.130 0.01 3 1111 102 102 PHE HD2 H 7.130 0.01 3 1112 102 102 PHE HE1 H 7.110 0.01 3 1113 102 102 PHE HE2 H 7.110 0.01 3 1114 102 102 PHE HZ H 7.395 0.01 1 1115 102 102 PHE C C 176.477 0.2 1 1116 102 102 PHE CA C 60.748 0.2 1 1117 102 102 PHE CB C 39.667 0.2 1 1118 102 102 PHE CD1 C 131.753 0.2 1 1119 102 102 PHE CD2 C 131.753 0.2 1 1120 102 102 PHE CE1 C 130.280 0.2 1 1121 102 102 PHE CE2 C 130.280 0.2 1 1122 102 102 PHE CZ C 128.993 0.2 1 1123 102 102 PHE N N 118.703 0.1 1 1124 103 103 GLY HA2 H 3.662 0.01 2 1125 103 103 GLY HA3 H 3.998 0.01 2 1126 103 103 GLY CA C 47.430 0.2 1 1127 104 104 ARG H H 7.809 0.01 1 1128 104 104 ARG HA H 4.176 0.01 1 1129 104 104 ARG HB2 H 1.943 0.01 1 1130 104 104 ARG HB3 H 1.943 0.01 1 1131 104 104 ARG HG2 H 1.608 0.01 1 1132 104 104 ARG HG3 H 1.608 0.01 1 1133 104 104 ARG HD2 H 3.287 0.01 1 1134 104 104 ARG HD3 H 3.287 0.01 1 1135 104 104 ARG C C 178.912 0.2 1 1136 104 104 ARG CA C 59.235 0.2 1 1137 104 104 ARG CB C 30.000 0.2 1 1138 104 104 ARG CG C 27.109 0.2 1 1139 104 104 ARG CD C 43.280 0.2 1 1140 104 104 ARG N N 121.819 0.1 1 1141 105 105 ILE H H 7.203 0.01 1 1142 105 105 ILE HA H 3.836 0.01 1 1143 105 105 ILE HB H 1.670 0.01 1 1144 105 105 ILE HG12 H 1.595 0.01 2 1145 105 105 ILE HG13 H 1.280 0.01 2 1146 105 105 ILE HG2 H 0.726 0.01 1 1147 105 105 ILE HD1 H 0.958 0.01 1 1148 105 105 ILE C C 179.206 0.2 1 1149 105 105 ILE CA C 63.025 0.2 1 1150 105 105 ILE CB C 38.127 0.2 1 1151 105 105 ILE CG1 C 28.940 0.2 1 1152 105 105 ILE CG2 C 17.404 0.2 1 1153 105 105 ILE CD1 C 13.033 0.2 1 1154 105 105 ILE N N 120.331 0.1 1 1155 106 106 ALA H H 8.813 0.01 1 1156 106 106 ALA HA H 3.665 0.01 1 1157 106 106 ALA HB H 1.100 0.01 1 1158 106 106 ALA C C 178.590 0.2 1 1159 106 106 ALA CA C 54.842 0.2 1 1160 106 106 ALA CB C 18.659 0.2 1 1161 106 106 ALA N N 124.867 0.1 1 1162 107 107 ALA H H 8.012 0.01 1 1163 107 107 ALA HA H 4.014 0.01 1 1164 107 107 ALA HB H 1.504 0.01 1 1165 107 107 ALA C C 180.214 0.2 1 1166 107 107 ALA CA C 55.454 0.2 1 1167 107 107 ALA CB C 18.260 0.2 1 1168 107 107 ALA N N 119.597 0.1 1 1169 108 108 GLN H H 7.498 0.01 1 1170 108 108 GLN HA H 4.054 0.01 1 1171 108 108 GLN HB2 H 2.130 0.01 1 1172 108 108 GLN HB3 H 2.192 0.01 1 1173 108 108 GLN HG2 H 2.404 0.01 2 1174 108 108 GLN HG3 H 2.512 0.01 2 1175 108 108 GLN HE21 H 7.455 0.01 2 1176 108 108 GLN HE22 H 6.835 0.01 2 1177 108 108 GLN C C 178.784 0.2 1 1178 108 108 GLN CA C 58.705 0.2 1 1179 108 108 GLN CB C 28.647 0.2 1 1180 108 108 GLN CG C 33.693 0.2 1 1181 108 108 GLN N N 116.896 0.1 1 1182 108 108 GLN NE2 N 111.375 0.1 1 1183 109 109 THR H H 8.203 0.01 1 1184 109 109 THR HA H 3.917 0.01 1 1185 109 109 THR HB H 4.089 0.01 1 1186 109 109 THR HG2 H 1.118 0.01 1 1187 109 109 THR C C 175.732 0.2 1 1188 109 109 THR CA C 66.989 0.2 1 1189 109 109 THR CB C 68.766 0.2 1 1190 109 109 THR CG2 C 21.909 0.2 1 1191 109 109 THR N N 117.495 0.1 1 1192 110 110 ALA H H 8.668 0.01 1 1193 110 110 ALA HA H 3.854 0.01 1 1194 110 110 ALA HB H 1.403 0.01 1 1195 110 110 ALA C C 178.380 0.2 1 1196 110 110 ALA CA C 55.903 0.2 1 1197 110 110 ALA CB C 18.524 0.2 1 1198 110 110 ALA N N 122.308 0.1 1 1199 111 111 LYS H H 7.642 0.01 1 1200 111 111 LYS HA H 3.923 0.01 1 1201 111 111 LYS HB2 H 1.935 0.01 1 1202 111 111 LYS HB3 H 1.935 0.01 1 1203 111 111 LYS HG2 H 1.430 0.01 2 1204 111 111 LYS HG3 H 1.522 0.01 2 1205 111 111 LYS HD2 H 1.692 0.01 2 1206 111 111 LYS HD3 H 1.821 0.01 2 1207 111 111 LYS HE2 H 3.062 0.01 2 1208 111 111 LYS HE3 H 2.923 0.01 2 1209 111 111 LYS C C 179.111 0.2 1 1210 111 111 LYS CA C 59.825 0.2 1 1211 111 111 LYS CB C 32.251 0.2 1 1212 111 111 LYS CG C 25.241 0.2 1 1213 111 111 LYS CD C 29.341 0.2 1 1214 111 111 LYS CE C 42.181 0.2 1 1215 111 111 LYS N N 115.552 0.1 1 1216 112 112 GLN H H 7.798 0.01 1 1217 112 112 GLN HA H 4.060 0.01 1 1218 112 112 GLN HB2 H 2.248 0.01 1 1219 112 112 GLN HB3 H 2.274 0.01 1 1220 112 112 GLN HG2 H 2.532 0.01 2 1221 112 112 GLN HG3 H 2.400 0.01 2 1222 112 112 GLN HE21 H 7.424 0.01 2 1223 112 112 GLN HE22 H 6.831 0.01 2 1224 112 112 GLN C C 178.355 0.2 1 1225 112 112 GLN CA C 59.240 0.2 1 1226 112 112 GLN CB C 28.250 0.2 1 1227 112 112 GLN CG C 33.657 0.2 1 1228 112 112 GLN N N 120.178 0.1 1 1229 112 112 GLN NE2 N 111.346 0.1 1 1230 113 113 VAL H H 8.105 0.01 1 1231 113 113 VAL HA H 3.705 0.01 1 1232 113 113 VAL HB H 2.058 0.01 1 1233 113 113 VAL HG1 H 0.858 0.01 1 1234 113 113 VAL HG2 H 1.021 0.01 1 1235 113 113 VAL C C 178.303 0.2 1 1236 113 113 VAL CA C 66.277 0.2 1 1237 113 113 VAL CB C 31.954 0.2 1 1238 113 113 VAL CG1 C 21.860 0.2 1 1239 113 113 VAL CG2 C 22.750 0.2 1 1240 113 113 VAL N N 119.799 0.1 1 1241 114 114 VAL H H 8.180 0.01 1 1242 114 114 VAL HA H 3.392 0.01 1 1243 114 114 VAL HB H 2.125 0.01 1 1244 114 114 VAL HG1 H 1.019 0.01 1 1245 114 114 VAL HG2 H 0.891 0.01 1 1246 114 114 VAL C C 177.360 0.2 1 1247 114 114 VAL CA C 67.832 0.2 1 1248 114 114 VAL CB C 31.801 0.2 1 1249 114 114 VAL CG1 C 23.631 0.2 1 1250 114 114 VAL CG2 C 21.633 0.2 1 1251 114 114 VAL N N 118.265 0.1 1 1252 115 115 THR H H 8.143 0.01 1 1253 115 115 THR HA H 3.856 0.01 1 1254 115 115 THR HB H 4.258 0.01 1 1255 115 115 THR HG2 H 1.262 0.01 1 1256 115 115 THR C C 176.529 0.2 1 1257 115 115 THR CA C 66.706 0.2 1 1258 115 115 THR CB C 69.008 0.2 1 1259 115 115 THR CG2 C 21.426 0.2 1 1260 115 115 THR N N 113.460 0.1 1 1261 116 116 GLN H H 7.936 0.01 1 1262 116 116 GLN HA H 4.054 0.01 1 1263 116 116 GLN HB2 H 2.221 0.01 1 1264 116 116 GLN HB3 H 2.221 0.01 1 1265 116 116 GLN HG2 H 2.396 0.01 1 1266 116 116 GLN HG3 H 2.396 0.01 1 1267 116 116 GLN HE21 H 7.668 0.01 2 1268 116 116 GLN HE22 H 6.821 0.01 2 1269 116 116 GLN C C 178.100 0.2 1 1270 116 116 GLN CA C 58.950 0.2 1 1271 116 116 GLN CB C 28.244 0.2 1 1272 116 116 GLN CG C 33.853 0.2 1 1273 116 116 GLN N N 120.129 0.1 1 1274 116 116 GLN NE2 N 111.915 0.1 1 1275 117 117 ARG H H 8.240 0.01 1 1276 117 117 ARG HA H 4.174 0.01 1 1277 117 117 ARG HB2 H 1.837 0.01 1 1278 117 117 ARG HB3 H 1.837 0.01 1 1279 117 117 ARG HG2 H 1.879 0.01 1 1280 117 117 ARG HG3 H 1.879 0.01 1 1281 117 117 ARG HD2 H 3.179 0.01 1 1282 117 117 ARG HD3 H 3.179 0.01 1 1283 117 117 ARG C C 179.138 0.2 1 1284 117 117 ARG CA C 57.461 0.2 1 1285 117 117 ARG CB C 29.548 0.2 1 1286 117 117 ARG CG C 27.722 0.2 1 1287 117 117 ARG CD C 42.133 0.2 1 1288 117 117 ARG N N 117.838 0.1 1 1289 118 118 VAL H H 8.480 0.01 1 1290 118 118 VAL HA H 3.709 0.01 1 1291 118 118 VAL HB H 2.155 0.01 1 1292 118 118 VAL HG1 H 0.922 0.01 2 1293 118 118 VAL HG2 H 1.009 0.01 2 1294 118 118 VAL C C 177.597 0.2 1 1295 118 118 VAL CA C 66.246 0.2 1 1296 118 118 VAL CB C 31.785 0.2 1 1297 118 118 VAL CG1 C 21.250 0.2 1 1298 118 118 VAL CG2 C 23.590 0.2 1 1299 118 118 VAL N N 120.278 0.1 1 1300 119 119 ARG H H 7.899 0.01 1 1301 119 119 ARG HA H 4.173 0.01 1 1302 119 119 ARG HB2 H 1.936 0.01 1 1303 119 119 ARG HB3 H 1.936 0.01 1 1304 119 119 ARG HG2 H 1.769 0.01 1 1305 119 119 ARG HG3 H 1.769 0.01 1 1306 119 119 ARG HD2 H 3.216 0.01 1 1307 119 119 ARG HD3 H 3.216 0.01 1 1308 119 119 ARG C C 178.864 0.2 1 1309 119 119 ARG CA C 58.772 0.2 1 1310 119 119 ARG CB C 29.873 0.2 1 1311 119 119 ARG CG C 27.207 0.2 1 1312 119 119 ARG CD C 43.648 0.2 1 1313 119 119 ARG N N 120.197 0.1 1 1314 120 120 GLU H H 8.084 0.01 1 1315 120 120 GLU HA H 4.110 0.01 1 1316 120 120 GLU HB2 H 2.085 0.01 1 1317 120 120 GLU HB3 H 2.085 0.01 1 1318 120 120 GLU HG2 H 2.457 0.01 2 1319 120 120 GLU HG3 H 2.280 0.01 2 1320 120 120 GLU C C 177.823 0.2 1 1321 120 120 GLU CA C 58.223 0.2 1 1322 120 120 GLU CB C 29.854 0.2 1 1323 120 120 GLU CG C 36.579 0.2 1 1324 120 120 GLU N N 118.768 0.1 1 1325 121 121 ALA H H 7.810 0.01 1 1326 121 121 ALA HA H 4.296 0.01 1 1327 121 121 ALA HB H 1.503 0.01 1 1328 121 121 ALA C C 178.586 0.2 1 1329 121 121 ALA CA C 53.475 0.2 1 1330 121 121 ALA CB C 18.856 0.2 1 1331 121 121 ALA N N 121.984 0.1 1 1332 122 122 GLU H H 7.938 0.01 1 1333 122 122 GLU HA H 4.241 0.01 1 1334 122 122 GLU HB2 H 2.088 0.01 1 1335 122 122 GLU HB3 H 2.088 0.01 1 1336 122 122 GLU HG2 H 2.448 0.01 1 1337 122 122 GLU HG3 H 2.448 0.01 1 1338 122 122 GLU C C 176.839 0.2 1 1339 122 122 GLU CA C 57.118 0.2 1 1340 122 122 GLU CB C 30.018 0.2 1 1341 122 122 GLU CG C 36.579 0.2 1 1342 122 122 GLU N N 118.229 0.1 1 1343 123 123 ARG H H 7.977 0.01 1 1344 123 123 ARG HA H 4.348 0.01 1 1345 123 123 ARG HB2 H 1.968 0.01 2 1346 123 123 ARG HB3 H 1.875 0.01 2 1347 123 123 ARG HG2 H 1.686 0.01 2 1348 123 123 ARG HG3 H 1.715 0.01 2 1349 123 123 ARG HD2 H 3.233 0.01 1 1350 123 123 ARG HD3 H 3.233 0.01 1 1351 123 123 ARG C C 176.071 0.2 1 1352 123 123 ARG CA C 56.510 0.2 1 1353 123 123 ARG CB C 30.765 0.2 1 1354 123 123 ARG CG C 26.706 0.2 1 1355 123 123 ARG CD C 43.194 0.2 1 1356 123 123 ARG N N 120.601 0.1 1 1357 124 124 GLY H H 7.938 0.01 1 1358 124 124 GLY HA2 H 3.782 0.01 1 1359 124 124 GLY HA3 H 3.782 0.01 1 1360 124 124 GLY CA C 46.220 0.2 1 1361 124 124 GLY N N 115.416 0.1 1 stop_ save_