data_18587 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; MHV nsp3a ; _BMRB_accession_number 18587 _BMRB_flat_file_name bmr18587.str _Entry_type original _Submission_date 2012-07-10 _Accession_date 2012-07-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone and side chain resonance assignments' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Keane Sarah C. . 2 Giedroc David P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 599 "13C chemical shifts" 407 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-28 original author . stop_ _Original_release_date 2013-02-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of Mouse Hepatitis Virus (MHV) nsp3a and Determinants of the Interaction with MHV Nucleocapsid (N) Protein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23302895 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Keane Sarah C. . 2 Giedroc David P. . stop_ _Journal_abbreviation 'J. Virol.' _Journal_name_full 'Journal of virology' _Journal_volume 87 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3502 _Page_last 3515 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MHV nsp3a momoner' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label nsp3a $MHV_nsp3a 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_MHV_nsp3a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MHV_nsp3a _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; GKKVEFNDKPKVRKIPSTRK IKITFALDATFDSVLSKACS EFEVDKDVTLDELLDVVLDA VESTLSPCKEHDVIGTKVCA LLDRLAGDYVYLFDEGGDEV IAPRMYCSFSAPDD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 LYS 3 3 LYS 4 4 VAL 5 5 GLU 6 6 PHE 7 7 ASN 8 8 ASP 9 9 LYS 10 10 PRO 11 11 LYS 12 12 VAL 13 13 ARG 14 14 LYS 15 15 ILE 16 16 PRO 17 17 SER 18 18 THR 19 19 ARG 20 20 LYS 21 21 ILE 22 22 LYS 23 23 ILE 24 24 THR 25 25 PHE 26 26 ALA 27 27 LEU 28 28 ASP 29 29 ALA 30 30 THR 31 31 PHE 32 32 ASP 33 33 SER 34 34 VAL 35 35 LEU 36 36 SER 37 37 LYS 38 38 ALA 39 39 CYS 40 40 SER 41 41 GLU 42 42 PHE 43 43 GLU 44 44 VAL 45 45 ASP 46 46 LYS 47 47 ASP 48 48 VAL 49 49 THR 50 50 LEU 51 51 ASP 52 52 GLU 53 53 LEU 54 54 LEU 55 55 ASP 56 56 VAL 57 57 VAL 58 58 LEU 59 59 ASP 60 60 ALA 61 61 VAL 62 62 GLU 63 63 SER 64 64 THR 65 65 LEU 66 66 SER 67 67 PRO 68 68 CYS 69 69 LYS 70 70 GLU 71 71 HIS 72 72 ASP 73 73 VAL 74 74 ILE 75 75 GLY 76 76 THR 77 77 LYS 78 78 VAL 79 79 CYS 80 80 ALA 81 81 LEU 82 82 LEU 83 83 ASP 84 84 ARG 85 85 LEU 86 86 ALA 87 87 GLY 88 88 ASP 89 89 TYR 90 90 VAL 91 91 TYR 92 92 LEU 93 93 PHE 94 94 ASP 95 95 GLU 96 96 GLY 97 97 GLY 98 98 ASP 99 99 GLU 100 100 VAL 101 101 ILE 102 102 ALA 103 103 PRO 104 104 ARG 105 105 MET 106 106 TYR 107 107 CYS 108 108 SER 109 109 PHE 110 110 SER 111 111 ALA 112 112 PRO 113 113 ASP 114 114 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 2M0A "Solution Structure Of Mhv Nsp3a" 100.00 114 100.00 100.00 8.55e-74 GB AAB86820 "RNA-directed RNA polymerase [Murine hepatitis virus]" 100.00 4470 100.00 100.00 5.67e-67 GB AAF69341 "RNA-directed RNA polymerase [Murine hepatitis virus]" 100.00 4467 100.00 100.00 5.25e-67 GB AAU06352 "replicative polyprotein 1a [Murine hepatitis virus]" 100.00 4470 100.00 100.00 5.67e-67 GB AAU06353 "replicative polyprotein 1ab [Murine hepatitis virus]" 100.00 7178 100.00 100.00 6.19e-67 GB AAX23975 "ORF1ab polyprotein [synthetic construct]" 100.00 7178 100.00 100.00 6.19e-67 REF NP_045298 "ORF1a polyprotein [Murine hepatitis virus strain A59]" 100.00 4470 100.00 100.00 5.67e-67 REF NP_068668 "ORF1ab polyprotein [Murine hepatitis virus strain A59]" 100.00 7178 100.00 100.00 5.95e-67 REF NP_740609 "nsp3 [Murine hepatitis virus strain A59]" 100.00 2005 100.00 100.00 6.70e-67 SP P0C6V0 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 100.00 4468 100.00 100.00 5.67e-67 SP P0C6X9 "RecName: Full=Replicase polyprotein 1ab; Short=pp1ab; AltName: Full=ORF1ab polyprotein; Contains: RecName: Full=Host translatio" 100.00 7176 100.00 100.00 6.37e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $MHV_nsp3a 'Murine hepatitis virus' 11138 Viruse . Betacoronavirus . A59 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 $MHV_nsp3a 'recombinant technology' . Escherichia coli . pET3a 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 $MHV_nsp3a 200 uM '[U-100% 13C; U-100% 15N]' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' TCEP 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MHV_nsp3a 200 uM '[U-100% 13C; U-100% 15N]' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' TCEP 5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_HBCBCGCDHD_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDHD' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 6.00 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D HNHA' '3D HNCA' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '2D HBCBCGCDHD' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name nsp3a _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.998 0.015 2 2 1 1 GLY HA3 H 3.998 0.015 2 3 1 1 GLY CA C 45.008 0.092 1 4 2 2 LYS H H 8.188 0.004 1 5 2 2 LYS HA H 4.319 0.008 1 6 2 2 LYS HB2 H 1.781 0.018 2 7 2 2 LYS HB3 H 1.744 0.012 2 8 2 2 LYS HG2 H 1.42 0.011 2 9 2 2 LYS HG3 H 1.351 0.006 2 10 2 2 LYS HD2 H 1.674 0.007 2 11 2 2 LYS HD3 H 1.674 0.007 2 12 2 2 LYS HE2 H 2.979 0.007 2 13 2 2 LYS HE3 H 2.979 0.007 2 14 2 2 LYS CA C 56.273 0.113 1 15 2 2 LYS CB C 33.143 0.13 1 16 2 2 LYS CG C 24.647 0.095 1 17 2 2 LYS CD C 29.02 0.126 1 18 2 2 LYS CE C 41.891 0.102 1 19 2 2 LYS N N 121.068 0.037 1 20 3 3 LYS H H 8.516 0.007 1 21 3 3 LYS HA H 4.325 0.009 1 22 3 3 LYS HB2 H 1.765 0.007 2 23 3 3 LYS HB3 H 1.765 0.007 2 24 3 3 LYS HG2 H 1.405 0.006 2 25 3 3 LYS HG3 H 1.405 0.006 2 26 3 3 LYS C C 176.427 0.000 1 27 3 3 LYS CA C 56.287 0.059 1 28 3 3 LYS CB C 33.119 0.09 1 29 3 3 LYS N N 123.999 0.042 1 30 4 4 VAL H H 8.198 0.007 1 31 4 4 VAL HA H 4.055 0.005 1 32 4 4 VAL HB H 1.988 0.007 1 33 4 4 VAL HG1 H 0.893 0.01 1 34 4 4 VAL HG2 H 0.839 0.012 1 35 4 4 VAL C C 175.77 0.000 1 36 4 4 VAL CA C 62.209 0.087 1 37 4 4 VAL CB C 32.799 0.088 1 38 4 4 VAL CG1 C 20.697 0.138 2 39 4 4 VAL N N 122.409 0.062 1 40 5 5 GLU H H 8.415 0.003 1 41 5 5 GLU HA H 4.3 0.006 1 42 5 5 GLU HB2 H 1.938 0.027 2 43 5 5 GLU HB3 H 1.938 0.027 2 44 5 5 GLU HG2 H 2.179 0.008 2 45 5 5 GLU HG3 H 2.127 0.013 2 46 5 5 GLU C C 175.916 0.000 1 47 5 5 GLU CA C 55.986 0.125 1 48 5 5 GLU CB C 30.69 0.095 1 49 5 5 GLU CG C 36.133 0.11 1 50 5 5 GLU N N 124.994 0.032 1 51 6 6 PHE H H 8.366 0.004 1 52 6 6 PHE HA H 4.607 0.004 1 53 6 6 PHE HB2 H 3.13 0.01 2 54 6 6 PHE HB3 H 3.021 0.011 2 55 6 6 PHE HD1 H 7.247 0.006 3 56 6 6 PHE HD2 H 7.247 0.006 3 57 6 6 PHE HE1 H 7.327 0.012 3 58 6 6 PHE HE2 H 7.327 0.012 3 59 6 6 PHE C C 175.464 0.000 1 60 6 6 PHE CA C 57.692 0.109 1 61 6 6 PHE CB C 39.594 0.034 1 62 6 6 PHE CD1 C 131.584 0.023 3 63 6 6 PHE CE1 C 131.498 0.005 3 64 6 6 PHE N N 121.614 0.036 1 65 7 7 ASN H H 8.419 0.003 1 66 7 7 ASN HA H 4.679 0.013 1 67 7 7 ASN HB2 H 2.793 0.007 2 68 7 7 ASN HB3 H 2.69 0.004 2 69 7 7 ASN HD21 H 7.591 0.001 2 70 7 7 ASN HD22 H 6.908 0.000 2 71 7 7 ASN C C 174.516 0.000 1 72 7 7 ASN CA C 53.147 0.094 1 73 7 7 ASN CB C 39.079 0.089 1 74 7 7 ASN N N 120.662 0.051 1 75 7 7 ASN ND2 N 112.821 0.005 1 76 8 8 ASP H H 8.227 0.003 1 77 8 8 ASP HA H 4.549 0.008 1 78 8 8 ASP HB2 H 2.637 0.005 2 79 8 8 ASP HB3 H 2.637 0.005 2 80 8 8 ASP C C 175.759 0.000 1 81 8 8 ASP CA C 54.004 0.133 1 82 8 8 ASP CB C 41.113 0.057 1 83 8 8 ASP N N 120.859 0.017 1 84 9 9 LYS H H 8.063 0.003 1 85 9 9 LYS HA H 4.577 0.005 1 86 9 9 LYS HB2 H 1.812 0.006 2 87 9 9 LYS HB3 H 1.726 0.012 2 88 9 9 LYS HG2 H 1.479 0.009 2 89 9 9 LYS HG3 H 1.443 0.01 2 90 9 9 LYS HE2 H 2.992 0.005 2 91 9 9 LYS HE3 H 2.992 0.005 2 92 9 9 LYS CA C 54.233 0.062 1 93 9 9 LYS CB C 32.362 0.084 1 94 9 9 LYS N N 122.047 0.028 1 95 10 10 PRO HA H 4.398 0.007 1 96 10 10 PRO HB2 H 2.29 0.005 2 97 10 10 PRO HB3 H 1.857 0.004 2 98 10 10 PRO HG2 H 2.004 0.005 2 99 10 10 PRO HG3 H 2.004 0.005 2 100 10 10 PRO HD2 H 3.785 0.005 2 101 10 10 PRO HD3 H 3.607 0.005 2 102 10 10 PRO C C 176.943 0.000 1 103 10 10 PRO CA C 63.156 0.079 1 104 10 10 PRO CB C 32.134 0.063 1 105 10 10 PRO CG C 27.445 0.09 1 106 10 10 PRO CD C 50.62 0.044 1 107 11 11 LYS H H 8.472 0.004 1 108 11 11 LYS HA H 4.294 0.006 1 109 11 11 LYS HB2 H 1.772 0.002 2 110 11 11 LYS HB3 H 1.735 0.003 2 111 11 11 LYS C C 176.58 0.000 1 112 11 11 LYS CA C 56.343 0.142 1 113 11 11 LYS CB C 32.998 0.086 1 114 11 11 LYS N N 122.092 0.032 1 115 12 12 VAL H H 8.09 0.006 1 116 12 12 VAL HA H 4.124 0.013 1 117 12 12 VAL HB H 2.031 0.003 1 118 12 12 VAL HG1 H 0.923 0.016 1 119 12 12 VAL HG2 H 0.923 0.016 1 120 12 12 VAL C C 175.806 0.000 1 121 12 12 VAL CA C 61.998 0.143 1 122 12 12 VAL CB C 32.874 0.099 1 123 12 12 VAL CG1 C 20.911 0.000 2 124 12 12 VAL N N 121.437 0.03 1 125 13 13 ARG H H 8.462 0.004 1 126 13 13 ARG HA H 4.365 0.013 1 127 13 13 ARG HB2 H 1.732 0.012 2 128 13 13 ARG HB3 H 1.799 0.002 2 129 13 13 ARG HG2 H 1.604 0.005 2 130 13 13 ARG HG3 H 1.574 0.000 2 131 13 13 ARG HD2 H 3.181 0.007 2 132 13 13 ARG HD3 H 3.181 0.007 2 133 13 13 ARG C C 175.772 0.000 1 134 13 13 ARG CA C 55.739 0.148 1 135 13 13 ARG CB C 31.189 0.035 1 136 13 13 ARG CG C 27.53 0.000 1 137 13 13 ARG CD C 43.261 0.078 1 138 13 13 ARG N N 125.77 0.045 1 139 14 14 LYS H H 8.446 0.007 1 140 14 14 LYS HA H 4.31 0.007 1 141 14 14 LYS HB2 H 1.741 0.006 2 142 14 14 LYS HB3 H 1.741 0.006 2 143 14 14 LYS HG2 H 1.376 0.000 2 144 14 14 LYS HG3 H 1.376 0.000 2 145 14 14 LYS C C 176.093 0.000 1 146 14 14 LYS CA C 56.162 0.148 1 147 14 14 LYS CB C 33.182 0.034 1 148 14 14 LYS CG C 24.782 0.013 1 149 14 14 LYS N N 124.194 0.058 1 150 15 15 ILE H H 8.285 0.004 1 151 15 15 ILE HA H 4.452 0.004 1 152 15 15 ILE HB H 1.849 0.009 1 153 15 15 ILE HG12 H 1.498 0.007 2 154 15 15 ILE HG13 H 1.169 0.006 2 155 15 15 ILE HG2 H 0.941 0.008 1 156 15 15 ILE HD1 H 0.854 0.007 1 157 15 15 ILE CA C 58.434 0.07 1 158 15 15 ILE CB C 38.526 0.042 1 159 15 15 ILE CG1 C 27.056 0.03 1 160 15 15 ILE CG2 C 17.054 0.034 1 161 15 15 ILE CD1 C 12.629 0.03 1 162 15 15 ILE N N 124.894 0.047 1 163 16 16 PRO HA H 4.478 0.005 1 164 16 16 PRO HB2 H 2.354 0.006 2 165 16 16 PRO HB3 H 2.009 0.006 2 166 16 16 PRO HG2 H 2.072 0.026 2 167 16 16 PRO HG3 H 2.072 0.026 2 168 16 16 PRO HD2 H 3.916 0.006 2 169 16 16 PRO HD3 H 3.717 0.005 2 170 16 16 PRO C C 176.846 0.000 1 171 16 16 PRO CA C 63.351 0.082 1 172 16 16 PRO CB C 32.319 0.065 1 173 16 16 PRO CG C 27.47 0.027 1 174 16 16 PRO CD C 51.181 0.02 1 175 17 17 SER H H 8.636 0.005 1 176 17 17 SER HA H 4.535 0.005 1 177 17 17 SER HB2 H 3.944 0.011 2 178 17 17 SER HB3 H 3.899 0.006 2 179 17 17 SER C C 174.392 0.000 1 180 17 17 SER CA C 58.485 0.045 1 181 17 17 SER CB C 63.802 0.113 1 182 17 17 SER N N 116.664 0.045 1 183 18 18 THR H H 7.821 0.008 1 184 18 18 THR HA H 4.998 0.01 1 185 18 18 THR HB H 4.138 0.008 1 186 18 18 THR HG2 H 1.022 0.009 1 187 18 18 THR C C 174 0.000 1 188 18 18 THR CA C 59.894 0.108 1 189 18 18 THR CB C 71.828 0.163 1 190 18 18 THR CG2 C 21.653 0.048 1 191 18 18 THR N N 112.528 0.057 1 192 19 19 ARG H H 9.322 0.008 1 193 19 19 ARG HA H 4.756 0.009 1 194 19 19 ARG HB2 H 1.951 0.011 2 195 19 19 ARG HB3 H 1.607 0.011 2 196 19 19 ARG HG2 H 1.266 0.006 2 197 19 19 ARG HG3 H 1.266 0.006 2 198 19 19 ARG HD2 H 3.037 0.009 2 199 19 19 ARG HD3 H 3.037 0.009 2 200 19 19 ARG C C 173.422 0.000 1 201 19 19 ARG CA C 54.164 0.101 1 202 19 19 ARG CB C 33.368 0.074 1 203 19 19 ARG CD C 43.691 0.021 1 204 19 19 ARG N N 118.463 0.068 1 205 20 20 LYS H H 8.398 0.007 1 206 20 20 LYS HA H 5.259 0.008 1 207 20 20 LYS HB2 H 1.723 0.015 2 208 20 20 LYS HB3 H 1.723 0.015 2 209 20 20 LYS HG2 H 1.42 0.002 2 210 20 20 LYS HG3 H 1.23 0.015 2 211 20 20 LYS HD2 H 1.606 0.01 2 212 20 20 LYS HD3 H 1.606 0.01 2 213 20 20 LYS HE2 H 2.876 0.006 2 214 20 20 LYS HE3 H 2.876 0.006 2 215 20 20 LYS C C 176.558 0.000 1 216 20 20 LYS CA C 55.187 0.105 1 217 20 20 LYS CB C 33.843 0.069 1 218 20 20 LYS CG C 25.327 0.003 1 219 20 20 LYS CD C 38.878 0.051 1 220 20 20 LYS CE C 43.431 0.009 1 221 20 20 LYS N N 121.174 0.068 1 222 21 21 ILE H H 9.129 0.008 1 223 21 21 ILE HA H 4.594 0.014 1 224 21 21 ILE HB H 1.583 0.008 1 225 21 21 ILE HG12 H 1.211 0.01 2 226 21 21 ILE HG13 H 1.147 0.008 2 227 21 21 ILE HG2 H 0.776 0.013 1 228 21 21 ILE HD1 H 0.33 0.002 1 229 21 21 ILE C C 174.231 0.000 1 230 21 21 ILE CA C 60.027 0.086 1 231 21 21 ILE CB C 42.119 0.1 1 232 21 21 ILE CG2 C 17.212 0.024 1 233 21 21 ILE CD1 C 11.913 0.01 1 234 21 21 ILE N N 126.182 0.082 1 235 22 22 LYS H H 8.42 0.005 1 236 22 22 LYS HA H 5.332 0.005 1 237 22 22 LYS HB2 H 1.903 0.009 2 238 22 22 LYS HB3 H 1.71 0.01 2 239 22 22 LYS HG2 H 1.329 0.006 2 240 22 22 LYS HG3 H 1.329 0.006 2 241 22 22 LYS HD2 H 1.613 0.006 2 242 22 22 LYS HD3 H 1.613 0.006 2 243 22 22 LYS HE2 H 2.931 0.012 2 244 22 22 LYS HE3 H 2.931 0.012 2 245 22 22 LYS C C 175.372 0.000 1 246 22 22 LYS CA C 54.128 0.076 1 247 22 22 LYS CB C 34.923 0.092 1 248 22 22 LYS CG C 25.057 0.153 1 249 22 22 LYS CE C 42.093 0.025 1 250 22 22 LYS N N 127.9 0.033 1 251 23 23 ILE H H 9.443 0.007 1 252 23 23 ILE HA H 4.456 0.008 1 253 23 23 ILE HB H 1.52 0.000 1 254 23 23 ILE HG12 H 1.201 0.005 2 255 23 23 ILE HG13 H 1.593 0.000 2 256 23 23 ILE HG2 H 0.47 0.017 1 257 23 23 ILE HD1 H 0.609 0.001 1 258 23 23 ILE C C 175.921 0.000 1 259 23 23 ILE CA C 57.879 0.113 1 260 23 23 ILE CB C 38.546 0.027 1 261 23 23 ILE CG2 C 21.605 0.000 1 262 23 23 ILE CD1 C 14.666 0.003 1 263 23 23 ILE N N 128.128 0.08 1 264 24 24 THR H H 8.437 0.004 1 265 24 24 THR HA H 3.951 0.001 1 266 24 24 THR HB H 4.345 0.002 1 267 24 24 THR C C 173.305 0.000 1 268 24 24 THR CA C 62.132 0.071 1 269 24 24 THR CB C 69.339 0.026 1 270 24 24 THR N N 123.415 0.088 1 271 25 25 PHE H H 8.335 0.005 1 272 25 25 PHE HA H 4.351 0.009 1 273 25 25 PHE HB2 H 3.038 0.009 2 274 25 25 PHE HB3 H 2.926 0.019 2 275 25 25 PHE HD1 H 7.096 0.021 3 276 25 25 PHE HD2 H 7.096 0.021 3 277 25 25 PHE HE1 H 7.31 0.008 3 278 25 25 PHE HE2 H 7.31 0.008 3 279 25 25 PHE C C 174.352 0.000 1 280 25 25 PHE CA C 60.21 0.113 1 281 25 25 PHE CB C 40.459 0.086 1 282 25 25 PHE CD1 C 131.335 0.09 3 283 25 25 PHE CE1 C 132.781 0.032 3 284 25 25 PHE N N 125.985 0.06 1 285 26 26 ALA H H 8.893 0.012 1 286 26 26 ALA HA H 4.922 0.008 1 287 26 26 ALA HB H 1.316 0.008 1 288 26 26 ALA C C 176.044 0.000 1 289 26 26 ALA CA C 51.363 0.123 1 290 26 26 ALA CB C 18.11 0.093 1 291 26 26 ALA N N 130.571 0.024 1 292 27 27 LEU H H 10.457 0.007 1 293 27 27 LEU HA H 4.674 0.008 1 294 27 27 LEU HB2 H 1.751 0.016 2 295 27 27 LEU HB3 H 1.407 0.016 2 296 27 27 LEU HG H 1.797 0.018 1 297 27 27 LEU HD1 H 0.086 0.006 1 298 27 27 LEU HD2 H 0.746 0.008 1 299 27 27 LEU C C 177.201 0.000 1 300 27 27 LEU CA C 55.853 0.148 1 301 27 27 LEU CB C 45.285 0.11 1 302 27 27 LEU CD1 C 21.265 0.017 2 303 27 27 LEU CD2 C 26.13 0.016 2 304 27 27 LEU N N 124.914 0.061 1 305 28 28 ASP H H 9.018 0.007 1 306 28 28 ASP HA H 4.682 0.009 1 307 28 28 ASP HB2 H 2.995 0.008 2 308 28 28 ASP HB3 H 2.618 0.012 2 309 28 28 ASP C C 175.447 0.000 1 310 28 28 ASP CA C 54.686 0.085 1 311 28 28 ASP CB C 45.596 0.054 1 312 28 28 ASP N N 119.44 0.056 1 313 29 29 ALA H H 9.214 0.006 1 314 29 29 ALA HA H 4.226 0.005 1 315 29 29 ALA HB H 1.541 0.006 1 316 29 29 ALA C C 179.194 0.000 1 317 29 29 ALA CA C 55.328 0.109 1 318 29 29 ALA CB C 18.385 0.123 1 319 29 29 ALA N N 131.247 0.051 1 320 30 30 THR H H 8.865 0.006 1 321 30 30 THR HA H 3.815 0.011 1 322 30 30 THR HB H 3.479 0.009 1 323 30 30 THR HG2 H 0.407 0.007 1 324 30 30 THR C C 175.033 0.000 1 325 30 30 THR CA C 65.889 0.09 1 326 30 30 THR CB C 68.184 0.083 1 327 30 30 THR CG2 C 21.587 0.019 1 328 30 30 THR N N 115.277 0.07 1 329 31 31 PHE H H 7.885 0.005 1 330 31 31 PHE HA H 4.719 0.011 1 331 31 31 PHE HB2 H 3.195 0.011 2 332 31 31 PHE HB3 H 2.407 0.013 2 333 31 31 PHE HD1 H 7.047 0.015 3 334 31 31 PHE HD2 H 7.047 0.015 3 335 31 31 PHE HE1 H 7.335 0.007 3 336 31 31 PHE HE2 H 7.335 0.007 3 337 31 31 PHE C C 176.215 0.000 1 338 31 31 PHE CA C 58.891 0.084 1 339 31 31 PHE CB C 41.772 0.053 1 340 31 31 PHE CD1 C 131.894 0.051 3 341 31 31 PHE CE1 C 129.55 0.076 3 342 31 31 PHE N N 115.406 0.042 1 343 32 32 ASP H H 8.732 0.005 1 344 32 32 ASP HA H 4.405 0.014 1 345 32 32 ASP HB2 H 1.728 0.000 2 346 32 32 ASP HB3 H 1.835 0.004 2 347 32 32 ASP C C 178.787 0.000 1 348 32 32 ASP CA C 59.631 0.142 1 349 32 32 ASP CB C 40.627 0.076 1 350 32 32 ASP N N 124.151 0.07 1 351 33 33 SER H H 8.685 0.003 1 352 33 33 SER HA H 4.208 0.000 1 353 33 33 SER HB2 H 4.024 0.018 2 354 33 33 SER HB3 H 3.954 0.002 2 355 33 33 SER C C 177.232 0.000 1 356 33 33 SER CA C 61.503 0.031 1 357 33 33 SER CB C 62.776 0.056 1 358 33 33 SER N N 113.948 0.045 1 359 34 34 VAL H H 7.377 0.006 1 360 34 34 VAL HA H 3.794 0.01 1 361 34 34 VAL HB H 2.364 0.003 1 362 34 34 VAL HG1 H 1.136 0.008 1 363 34 34 VAL HG2 H 0.968 0.012 1 364 34 34 VAL C C 179.048 0.000 1 365 34 34 VAL CA C 65.759 0.069 1 366 34 34 VAL CB C 32.222 0.106 1 367 34 34 VAL CG1 C 22.011 0.028 2 368 34 34 VAL CG2 C 20.26 0.049 2 369 34 34 VAL N N 124.03 0.029 1 370 35 35 LEU H H 8.249 0.007 1 371 35 35 LEU HA H 3.978 0.011 1 372 35 35 LEU HB2 H 1.397 0.006 2 373 35 35 LEU HB3 H 1.397 0.006 2 374 35 35 LEU HD1 H 0.42 0.009 1 375 35 35 LEU HD2 H 0.42 0.009 1 376 35 35 LEU C C 178.556 0.000 1 377 35 35 LEU CA C 57.136 0.04 1 378 35 35 LEU CB C 40.703 0.058 1 379 35 35 LEU N N 120.128 0.053 1 380 36 36 SER H H 8.604 0.006 1 381 36 36 SER HB2 H 4.318 0.008 2 382 36 36 SER HB3 H 4.271 0.002 2 383 36 36 SER C C 175.944 0.000 1 384 36 36 SER CA C 62.009 0.074 1 385 36 36 SER CB C 63.321 0.049 1 386 36 36 SER N N 113.369 0.085 1 387 37 37 LYS H H 7.386 0.004 1 388 37 37 LYS HA H 4.344 0.007 1 389 37 37 LYS HB2 H 1.942 0.006 2 390 37 37 LYS HB3 H 1.921 0.004 2 391 37 37 LYS HG2 H 1.497 0.003 2 392 37 37 LYS HG3 H 1.497 0.003 2 393 37 37 LYS HD2 H 1.59 0.01 2 394 37 37 LYS HD3 H 1.576 0.000 2 395 37 37 LYS HE2 H 3.178 0.003 2 396 37 37 LYS HE3 H 3.178 0.003 2 397 37 37 LYS C C 177.903 0.000 1 398 37 37 LYS CA C 57.865 0.149 1 399 37 37 LYS CB C 33.279 0.123 1 400 37 37 LYS CD C 27.213 0.023 1 401 37 37 LYS N N 118.469 0.042 1 402 38 38 ALA H H 8.037 0.004 1 403 38 38 ALA HA H 4.418 0.006 1 404 38 38 ALA HB H 1.508 0.007 1 405 38 38 ALA C C 179.112 0.000 1 406 38 38 ALA CA C 54.353 0.099 1 407 38 38 ALA CB C 21.626 0.138 1 408 38 38 ALA N N 120.146 0.054 1 409 39 39 CYS H H 8.834 0.005 1 410 39 39 CYS HA H 4.919 0.006 1 411 39 39 CYS HB2 H 3.11 0.008 2 412 39 39 CYS HB3 H 2.628 0.007 2 413 39 39 CYS HG H 2.929 0.000 1 414 39 39 CYS C C 171.787 0.000 1 415 39 39 CYS CA C 55.144 0.105 1 416 39 39 CYS CB C 27.94 0.052 1 417 39 39 CYS N N 115.599 0.04 1 418 40 40 SER H H 7.852 0.003 1 419 40 40 SER HA H 4.898 0.012 1 420 40 40 SER HB2 H 4.153 0.007 2 421 40 40 SER HB3 H 4.153 0.007 2 422 40 40 SER C C 174.413 0.000 1 423 40 40 SER CA C 58.457 0.132 1 424 40 40 SER CB C 65.941 0.117 1 425 40 40 SER N N 109.028 0.043 1 426 41 41 GLU H H 7.431 0.005 1 427 41 41 GLU HA H 5.162 0.013 1 428 41 41 GLU HB2 H 2.002 0.007 2 429 41 41 GLU HB3 H 1.783 0.012 2 430 41 41 GLU HG2 H 2.203 0.004 2 431 41 41 GLU HG3 H 2.203 0.004 2 432 41 41 GLU C C 175.074 0.000 1 433 41 41 GLU CA C 55.505 0.142 1 434 41 41 GLU CB C 31.949 0.124 1 435 41 41 GLU CG C 36.946 0.02 1 436 41 41 GLU N N 120.288 0.055 1 437 42 42 PHE H H 8.945 0.004 1 438 42 42 PHE HA H 4.566 0.013 1 439 42 42 PHE HB2 H 2.616 0.000 2 440 42 42 PHE HB3 H 2.616 0.000 2 441 42 42 PHE HD1 H 7.031 0.039 3 442 42 42 PHE HD2 H 7.031 0.039 3 443 42 42 PHE C C 173.934 0.000 1 444 42 42 PHE CA C 57.291 0.11 1 445 42 42 PHE CB C 42.591 0.073 1 446 42 42 PHE CD1 C 131.595 0.016 3 447 42 42 PHE N N 122.891 0.052 1 448 43 43 GLU H H 8.864 0.005 1 449 43 43 GLU HA H 5.175 0.003 1 450 43 43 GLU HB2 H 2 0.014 2 451 43 43 GLU HB3 H 2 0.014 2 452 43 43 GLU C C 175.699 0.000 1 453 43 43 GLU CA C 55.47 0.109 1 454 43 43 GLU CB C 30.629 0.114 1 455 43 43 GLU N N 125.231 0.043 1 456 44 44 VAL H H 8.742 0.007 1 457 44 44 VAL HA H 4.852 0.012 1 458 44 44 VAL HB H 2.292 0.007 1 459 44 44 VAL HG1 H 0.899 0.007 1 460 44 44 VAL HG2 H 0.732 0.003 1 461 44 44 VAL C C 174.49 0.000 1 462 44 44 VAL CA C 58.267 0.092 1 463 44 44 VAL CB C 36.006 0.074 1 464 44 44 VAL CG1 C 22.258 0.044 2 465 44 44 VAL CG2 C 19.211 0.048 2 466 44 44 VAL N N 118.429 0.029 1 467 45 45 ASP H H 8.656 0.003 1 468 45 45 ASP HA H 4.518 0.013 1 469 45 45 ASP HB2 H 2.658 0.013 2 470 45 45 ASP HB3 H 2.614 0.01 2 471 45 45 ASP C C 177.115 0.000 1 472 45 45 ASP CA C 55.355 0.217 1 473 45 45 ASP CB C 42.694 0.055 1 474 45 45 ASP N N 121.521 0.047 1 475 46 46 LYS H H 8.267 0.005 1 476 46 46 LYS HA H 3.784 0.006 1 477 46 46 LYS HB2 H 1.746 0.002 2 478 46 46 LYS HB3 H 1.64 0.004 2 479 46 46 LYS HG2 H 1.341 0.000 2 480 46 46 LYS HG3 H 1.341 0.000 2 481 46 46 LYS HE2 H 3.092 0.000 2 482 46 46 LYS HE3 H 3.092 0.000 2 483 46 46 LYS C C 176.83 0.000 1 484 46 46 LYS CA C 59.296 0.091 1 485 46 46 LYS CB C 32.107 0.086 1 486 46 46 LYS N N 121.828 0.078 1 487 47 47 ASP H H 8.632 0.003 1 488 47 47 ASP HA H 4.832 0.009 1 489 47 47 ASP HB2 H 2.863 0.011 2 490 47 47 ASP HB3 H 2.566 0.011 2 491 47 47 ASP C C 176.085 0.000 1 492 47 47 ASP CA C 53.959 0.071 1 493 47 47 ASP CB C 40.576 0.064 1 494 47 47 ASP N N 118.668 0.037 1 495 48 48 VAL H H 7.369 0.005 1 496 48 48 VAL HA H 4.159 0.008 1 497 48 48 VAL HB H 2.366 0.018 1 498 48 48 VAL HG1 H 0.887 0.011 1 499 48 48 VAL HG2 H 0.887 0.011 1 500 48 48 VAL C C 174.578 0.000 1 501 48 48 VAL CA C 62.783 0.089 1 502 48 48 VAL CB C 32.285 0.136 1 503 48 48 VAL N N 121.337 0.056 1 504 49 49 THR H H 7.985 0.01 1 505 49 49 THR HA H 4.665 0.006 1 506 49 49 THR HB H 4.664 0.006 1 507 49 49 THR HG2 H 1.322 0.003 1 508 49 49 THR C C 175.881 0.000 1 509 49 49 THR CA C 59.927 0.109 1 510 49 49 THR CB C 71.449 0.139 1 511 49 49 THR CG2 C 25.117 0.04 1 512 49 49 THR N N 115.526 0.038 1 513 50 50 LEU H H 8.907 0.004 1 514 50 50 LEU HA H 3.828 0.005 1 515 50 50 LEU HB2 H 1.819 0.008 2 516 50 50 LEU HB3 H 1.588 0.008 2 517 50 50 LEU HG H 1.682 0.005 1 518 50 50 LEU HD1 H 0.881 0.009 1 519 50 50 LEU HD2 H 0.836 0.009 1 520 50 50 LEU C C 178.303 0.000 1 521 50 50 LEU CA C 58.86 0.081 1 522 50 50 LEU CB C 41.986 0.056 1 523 50 50 LEU CG C 27.415 0.035 1 524 50 50 LEU CD2 C 25.085 0.034 2 525 50 50 LEU N N 122.41 0.057 1 526 51 51 ASP H H 8.231 0.004 1 527 51 51 ASP HA H 4.274 0.009 1 528 51 51 ASP HB2 H 2.651 0.011 2 529 51 51 ASP HB3 H 2.505 0.007 2 530 51 51 ASP C C 178.521 0.000 1 531 51 51 ASP CA C 56.991 0.086 1 532 51 51 ASP CB C 40.437 0.07 1 533 51 51 ASP N N 115.477 0.033 1 534 52 52 GLU H H 7.366 0.007 1 535 52 52 GLU HA H 4.042 0.009 1 536 52 52 GLU HB2 H 2.255 0.009 2 537 52 52 GLU HB3 H 1.899 0.015 2 538 52 52 GLU HG2 H 2.264 0.017 2 539 52 52 GLU HG3 H 2.264 0.017 2 540 52 52 GLU C C 180.06 0.000 1 541 52 52 GLU CA C 58.457 0.069 1 542 52 52 GLU CB C 30.237 0.109 1 543 52 52 GLU N N 119.726 0.061 1 544 53 53 LEU H H 7.963 0.003 1 545 53 53 LEU HA H 3.883 0.009 1 546 53 53 LEU HB2 H 1.903 0.000 2 547 53 53 LEU HB3 H 1.903 0.000 2 548 53 53 LEU HD1 H 0.639 0.015 1 549 53 53 LEU HD2 H 0.639 0.015 1 550 53 53 LEU C C 177.564 0.000 1 551 53 53 LEU CA C 57.332 0.154 1 552 53 53 LEU CB C 41.197 0.074 1 553 53 53 LEU CD1 C 22.181 0.013 2 554 53 53 LEU N N 119.428 0.051 1 555 54 54 LEU H H 8.3 0.007 1 556 54 54 LEU HA H 3.958 0.007 1 557 54 54 LEU HB2 H 1.469 0.018 2 558 54 54 LEU HB3 H 1.469 0.018 2 559 54 54 LEU HG H 1.917 0.000 1 560 54 54 LEU HD1 H 0.784 0.003 1 561 54 54 LEU HD2 H 0.784 0.003 1 562 54 54 LEU C C 180.337 0.000 1 563 54 54 LEU CA C 58.354 0.08 1 564 54 54 LEU CB C 40.827 0.108 1 565 54 54 LEU CD1 C 22.705 0.008 2 566 54 54 LEU N N 118.959 0.069 1 567 55 55 ASP H H 8.26 0.004 1 568 55 55 ASP HA H 4.333 0.01 1 569 55 55 ASP HB2 H 2.762 0.005 2 570 55 55 ASP HB3 H 2.725 0.024 2 571 55 55 ASP C C 178.836 0.000 1 572 55 55 ASP CA C 57.588 0.167 1 573 55 55 ASP CB C 40.367 0.075 1 574 55 55 ASP N N 120.035 0.054 1 575 56 56 VAL H H 7.472 0.005 1 576 56 56 VAL HA H 3.806 0.017 1 577 56 56 VAL HB H 1.957 0.000 1 578 56 56 VAL HG1 H 0.947 0.012 1 579 56 56 VAL HG2 H 0.947 0.012 1 580 56 56 VAL C C 179.213 0.000 1 581 56 56 VAL CA C 65.847 0.123 1 582 56 56 VAL N N 119.563 0.035 1 583 57 57 VAL H H 8.427 0.004 1 584 57 57 VAL HA H 3.806 0.013 1 585 57 57 VAL HB H 2.226 0.011 1 586 57 57 VAL HG1 H 1.102 0.011 1 587 57 57 VAL HG2 H 1.102 0.011 1 588 57 57 VAL C C 178.123 0.000 1 589 57 57 VAL CA C 66.182 0.095 1 590 57 57 VAL CB C 31.847 0.207 1 591 57 57 VAL CG2 C 22.255 0.027 2 592 57 57 VAL N N 122.77 0.067 1 593 58 58 LEU H H 8.934 0.006 1 594 58 58 LEU HA H 3.734 0.008 1 595 58 58 LEU HB2 H 1.913 0.014 2 596 58 58 LEU HB3 H 1.461 0.012 2 597 58 58 LEU HG H 1.544 0.006 1 598 58 58 LEU HD1 H 0.844 0.002 1 599 58 58 LEU HD2 H 0.795 0.003 1 600 58 58 LEU C C 177.615 0.000 1 601 58 58 LEU CA C 58.444 0.123 1 602 58 58 LEU CB C 40.649 0.109 1 603 58 58 LEU CD1 C 24.236 0.004 2 604 58 58 LEU N N 118.423 0.09 1 605 59 59 ASP H H 7.183 0.009 1 606 59 59 ASP HA H 4.343 0.018 1 607 59 59 ASP HB2 H 2.783 0.000 2 608 59 59 ASP HB3 H 2.783 0.000 2 609 59 59 ASP C C 178.701 0.000 1 610 59 59 ASP CA C 57.672 0.144 1 611 59 59 ASP CB C 41.355 0.000 1 612 59 59 ASP N N 116.713 0.036 1 613 60 60 ALA H H 7.9 0.004 1 614 60 60 ALA HA H 4.308 0.006 1 615 60 60 ALA HB H 1.932 0.006 1 616 60 60 ALA C C 181.017 0.000 1 617 60 60 ALA CA C 55.304 0.126 1 618 60 60 ALA CB C 18.478 0.103 1 619 60 60 ALA N N 123.801 0.064 1 620 61 61 VAL H H 8.839 0.009 1 621 61 61 VAL HA H 3.462 0.015 1 622 61 61 VAL HB H 1.995 0.000 1 623 61 61 VAL HG1 H 0.953 0.014 1 624 61 61 VAL HG2 H 0.953 0.014 1 625 61 61 VAL C C 178.015 0.000 1 626 61 61 VAL CA C 66.416 0.245 1 627 61 61 VAL N N 122.476 0.069 1 628 62 62 GLU H H 8.472 0.006 1 629 62 62 GLU HA H 3.695 0.005 1 630 62 62 GLU HB2 H 2.164 0.013 2 631 62 62 GLU HB3 H 2.164 0.013 2 632 62 62 GLU HG2 H 2.379 0.004 2 633 62 62 GLU HG3 H 2.379 0.004 2 634 62 62 GLU C C 179.4 0.000 1 635 62 62 GLU CA C 60.381 0.09 1 636 62 62 GLU CB C 28.537 0.065 1 637 62 62 GLU CG C 35.61 0.021 1 638 62 62 GLU N N 119.476 0.047 1 639 63 63 SER H H 8.526 0.005 1 640 63 63 SER HA H 4.207 0.014 1 641 63 63 SER HB2 H 4.062 0.005 2 642 63 63 SER HB3 H 4.011 0.024 2 643 63 63 SER C C 176.565 0.000 1 644 63 63 SER CA C 61.603 0.133 1 645 63 63 SER CB C 63.194 0.000 1 646 63 63 SER N N 115.275 0.034 1 647 64 64 THR H H 7.886 0.004 1 648 64 64 THR HA H 3.897 0.007 1 649 64 64 THR HB H 3.98 0.068 1 650 64 64 THR HG2 H 1.004 0.004 1 651 64 64 THR C C 175.386 0.000 1 652 64 64 THR CA C 66.493 0.068 1 653 64 64 THR CB C 68.153 0.046 1 654 64 64 THR N N 117.773 0.03 1 655 65 65 LEU H H 7.812 0.006 1 656 65 65 LEU HA H 4.309 0.007 1 657 65 65 LEU HB2 H 1.57 0.017 2 658 65 65 LEU HB3 H 1.57 0.017 2 659 65 65 LEU HG H 1.632 0.003 1 660 65 65 LEU HD1 H 0.393 0.000 1 661 65 65 LEU HD2 H 0.74 0.005 1 662 65 65 LEU C C 177.935 0.000 1 663 65 65 LEU CA C 55.69 0.102 1 664 65 65 LEU CB C 42.673 0.11 1 665 65 65 LEU CG C 26.278 0.058 1 666 65 65 LEU N N 117 0.058 1 667 66 66 SER H H 8.413 0.007 1 668 66 66 SER HA H 3.982 0.000 1 669 66 66 SER HB2 H 4.053 0.002 2 670 66 66 SER HB3 H 4.053 0.002 2 671 66 66 SER CA C 64.207 0.055 1 672 66 66 SER CB C 61.32 0.000 1 673 66 66 SER N N 116.162 0.061 1 674 67 67 PRO HA H 4.524 0.005 1 675 67 67 PRO HB2 H 2.486 0.01 2 676 67 67 PRO HB3 H 1.833 0.009 2 677 67 67 PRO HG2 H 1.935 0.005 2 678 67 67 PRO HG3 H 1.935 0.005 2 679 67 67 PRO C C 177.826 0.000 1 680 67 67 PRO CA C 65.43 0.072 1 681 67 67 PRO CB C 31.814 0.07 1 682 67 67 PRO CG C 28.208 0.007 1 683 68 68 CYS H H 7.96 0.005 1 684 68 68 CYS HA H 4.203 0.007 1 685 68 68 CYS HB2 H 3.034 0.011 2 686 68 68 CYS HB3 H 3.034 0.011 2 687 68 68 CYS C C 175.58 0.000 1 688 68 68 CYS CA C 58.449 0.118 1 689 68 68 CYS CB C 28.141 0.079 1 690 68 68 CYS N N 113.517 0.027 1 691 69 69 LYS H H 7.628 0.006 1 692 69 69 LYS HA H 3.844 0.007 1 693 69 69 LYS HB2 H 1.876 0.005 2 694 69 69 LYS HB3 H 1.746 0.016 2 695 69 69 LYS HG2 H 1.698 0.000 2 696 69 69 LYS HG3 H 1.698 0.000 2 697 69 69 LYS C C 175.863 0.000 1 698 69 69 LYS CA C 60.188 0.076 1 699 69 69 LYS CB C 33.106 0.057 1 700 69 69 LYS N N 119.274 0.048 1 701 70 70 GLU H H 7.972 0.004 1 702 70 70 GLU HA H 4.404 0.01 1 703 70 70 GLU HB2 H 1.798 0.005 2 704 70 70 GLU HB3 H 2.272 0.004 2 705 70 70 GLU HG2 H 2.167 0.006 2 706 70 70 GLU HG3 H 2.167 0.006 2 707 70 70 GLU C C 176.504 0.000 1 708 70 70 GLU CA C 55.129 0.087 1 709 70 70 GLU CB C 29.368 0.026 1 710 70 70 GLU CG C 36.361 0.052 1 711 70 70 GLU N N 113.71 0.051 1 712 71 71 HIS H H 7.558 0.012 1 713 71 71 HIS HA H 4.429 0.015 1 714 71 71 HIS HB2 H 2.869 0.000 2 715 71 71 HIS HB3 H 2.712 0.000 2 716 71 71 HIS HD2 H 7.215 0.002 1 717 71 71 HIS HE1 H 7.998 0.000 1 718 71 71 HIS C C 177.025 0.000 1 719 71 71 HIS CA C 57.447 0.053 1 720 71 71 HIS CB C 31.646 0.129 1 721 71 71 HIS CD2 C 118.492 0.006 1 722 71 71 HIS CE1 C 138.623 0.000 1 723 71 71 HIS N N 121.513 0.073 1 724 72 72 ASP H H 8.691 0.005 1 725 72 72 ASP HA H 4.397 0.01 1 726 72 72 ASP HB2 H 2.68 0.012 2 727 72 72 ASP HB3 H 2.68 0.012 2 728 72 72 ASP C C 177.034 0.000 1 729 72 72 ASP CA C 56.619 0.079 1 730 72 72 ASP CB C 40.968 0.073 1 731 72 72 ASP N N 125.917 0.035 1 732 73 73 VAL H H 9.297 0.005 1 733 73 73 VAL HA H 3.957 0.013 1 734 73 73 VAL HG1 H 0.673 0.000 1 735 73 73 VAL HG2 H 0.673 0.000 1 736 73 73 VAL C C 178.701 0.000 1 737 73 73 VAL CA C 66.271 0.103 1 738 73 73 VAL CB C 36.02 0.000 1 739 73 73 VAL N N 120.435 0.074 1 740 74 74 ILE H H 8.705 0.008 1 741 74 74 ILE HA H 4.494 0.007 1 742 74 74 ILE HB H 2.225 0.007 1 743 74 74 ILE HG12 H 1.395 0.008 2 744 74 74 ILE HG13 H 1.045 0.011 2 745 74 74 ILE HG2 H 0.987 0.006 1 746 74 74 ILE HD1 H 0.863 0.009 1 747 74 74 ILE C C 177.095 0.000 1 748 74 74 ILE CA C 61.88 0.105 1 749 74 74 ILE CB C 39.731 0.07 1 750 74 74 ILE CG1 C 27.127 0.027 1 751 74 74 ILE CG2 C 18.059 0.032 1 752 74 74 ILE CD1 C 14.029 0.034 1 753 74 74 ILE N N 115.763 0.018 1 754 75 75 GLY H H 8.234 0.008 1 755 75 75 GLY HA2 H 4.128 0.021 2 756 75 75 GLY HA3 H 4.128 0.021 2 757 75 75 GLY C C 176.444 0.000 1 758 75 75 GLY CA C 48.534 0.153 1 759 75 75 GLY N N 113.165 0.053 1 760 76 76 THR H H 8.34 0.007 1 761 76 76 THR HA H 4.096 0.007 1 762 76 76 THR HB H 4.255 0.007 1 763 76 76 THR HG2 H 1.343 0.006 1 764 76 76 THR C C 177.639 0.000 1 765 76 76 THR CA C 65.959 0.046 1 766 76 76 THR CB C 68.462 0.129 1 767 76 76 THR CG2 C 22.056 0.085 1 768 76 76 THR N N 115.114 0.037 1 769 77 77 LYS H H 7.635 0.006 1 770 77 77 LYS HA H 4.285 0.007 1 771 77 77 LYS HB2 H 2.237 0.008 2 772 77 77 LYS HB3 H 2.237 0.008 2 773 77 77 LYS HG2 H 1.724 0.011 2 774 77 77 LYS HG3 H 1.591 0.004 2 775 77 77 LYS HD2 H 1.788 0.004 2 776 77 77 LYS HD3 H 1.788 0.004 2 777 77 77 LYS C C 179.856 0.000 1 778 77 77 LYS CA C 59.167 0.134 1 779 77 77 LYS CB C 32.264 0.076 1 780 77 77 LYS CG C 25.849 0.042 1 781 77 77 LYS N N 122.454 0.061 1 782 78 78 VAL H H 8.635 0.004 1 783 78 78 VAL HA H 3.222 0.007 1 784 78 78 VAL HB H 2.308 0.01 1 785 78 78 VAL HG1 H 0.796 0.01 1 786 78 78 VAL HG2 H 0.706 0.012 1 787 78 78 VAL C C 177.7 0.000 1 788 78 78 VAL CA C 66.836 0.125 1 789 78 78 VAL CB C 31.481 0.058 1 790 78 78 VAL CG1 C 24.333 0.024 2 791 78 78 VAL CG2 C 22.318 0.032 2 792 78 78 VAL N N 122.675 0.045 1 793 79 79 CYS H H 8.489 0.015 1 794 79 79 CYS HA H 3.947 0.000 1 795 79 79 CYS HB2 H 1.886 0.002 2 796 79 79 CYS HB3 H 1.765 0.007 2 797 79 79 CYS C C 176.693 0.000 1 798 79 79 CYS CA C 64.35 0.109 1 799 79 79 CYS CB C 26.883 0.038 1 800 79 79 CYS N N 117.597 0.033 1 801 80 80 ALA H H 7.731 0.004 1 802 80 80 ALA HA H 4.219 0.009 1 803 80 80 ALA HB H 1.548 0.005 1 804 80 80 ALA C C 180.427 0.000 1 805 80 80 ALA CA C 55.073 0.116 1 806 80 80 ALA CB C 17.915 0.086 1 807 80 80 ALA N N 120.819 0.131 1 808 81 81 LEU H H 7.721 0.015 1 809 81 81 LEU HA H 4.386 0.004 1 810 81 81 LEU HB2 H 1.938 0.000 2 811 81 81 LEU HB3 H 1.938 0.000 2 812 81 81 LEU CA C 58.066 0.137 1 813 81 81 LEU CB C 40.205 0.000 1 814 81 81 LEU N N 121.049 0.116 1 815 82 82 LEU H H 8.153 0.004 1 816 82 82 LEU HA H 4.686 0.000 1 817 82 82 LEU HG H 1.853 0.008 1 818 82 82 LEU CA C 53.348 0.000 1 819 82 82 LEU CG C 27.436 0.000 1 820 82 82 LEU N N 122.024 0.075 1 821 83 83 ASP HA H 4.451 0.004 1 822 83 83 ASP HB2 H 2.797 0.006 2 823 83 83 ASP HB3 H 2.619 0.008 2 824 83 83 ASP C C 179.472 0.000 1 825 83 83 ASP CA C 57.285 0.067 1 826 83 83 ASP CB C 40.079 0.05 1 827 84 84 ARG H H 7.888 0.005 1 828 84 84 ARG HA H 4.021 0.009 1 829 84 84 ARG HB2 H 1.933 0.009 2 830 84 84 ARG HB3 H 1.798 0.014 2 831 84 84 ARG HG2 H 1.244 0.005 2 832 84 84 ARG HG3 H 1.244 0.005 2 833 84 84 ARG C C 178.487 0.000 1 834 84 84 ARG CA C 60.094 0.095 1 835 84 84 ARG CB C 30.622 0.067 1 836 84 84 ARG CG C 23.986 0.053 1 837 84 84 ARG N N 122.823 0.045 1 838 85 85 LEU H H 8.61 0.008 1 839 85 85 LEU HA H 4.141 0.008 1 840 85 85 LEU HB2 H 1.979 0.007 2 841 85 85 LEU HB3 H 1.586 0.006 2 842 85 85 LEU HD1 H 0.827 0.008 1 843 85 85 LEU HD2 H 0.827 0.008 1 844 85 85 LEU C C 177.636 0.000 1 845 85 85 LEU CA C 57.453 0.063 1 846 85 85 LEU CB C 41.988 0.062 1 847 85 85 LEU CD1 C 21.246 0.007 2 848 85 85 LEU N N 118.433 0.065 1 849 86 86 ALA H H 7.33 0.007 1 850 86 86 ALA HA H 4.373 0.004 1 851 86 86 ALA HB H 1.493 0.004 1 852 86 86 ALA C C 179.086 0.000 1 853 86 86 ALA CA C 53.076 0.119 1 854 86 86 ALA CB C 19.053 0.072 1 855 86 86 ALA N N 117.412 0.053 1 856 87 87 GLY H H 7.663 0.005 1 857 87 87 GLY HA2 H 4.34 0.01 2 858 87 87 GLY HA3 H 3.795 0.009 2 859 87 87 GLY C C 173.495 0.000 1 860 87 87 GLY CA C 45.982 0.085 1 861 87 87 GLY N N 104.557 0.051 1 862 88 88 ASP H H 8.676 0.005 1 863 88 88 ASP HA H 4.939 0.007 1 864 88 88 ASP HB2 H 2.715 0.009 2 865 88 88 ASP HB3 H 2.715 0.009 2 866 88 88 ASP C C 175.21 0.000 1 867 88 88 ASP CA C 53.172 0.077 1 868 88 88 ASP CB C 42.445 0.045 1 869 88 88 ASP N N 123.194 0.052 1 870 89 89 TYR H H 8.442 0.006 1 871 89 89 TYR HA H 4.123 0.006 1 872 89 89 TYR HB2 H 2.736 0.006 2 873 89 89 TYR HB3 H 2.874 0.009 2 874 89 89 TYR HD1 H 6.67 0.003 3 875 89 89 TYR HD2 H 6.67 0.003 3 876 89 89 TYR HE1 H 6.753 0.025 3 877 89 89 TYR HE2 H 6.753 0.025 3 878 89 89 TYR C C 174.793 0.000 1 879 89 89 TYR CA C 59.432 0.087 1 880 89 89 TYR CB C 38.953 0.037 1 881 89 89 TYR CD1 C 132.866 0.031 3 882 89 89 TYR CE1 C 117.359 0.008 3 883 89 89 TYR N N 120.252 0.053 1 884 90 90 VAL H H 7.47 0.004 1 885 90 90 VAL HA H 4.129 0.007 1 886 90 90 VAL HB H 1.693 0.009 1 887 90 90 VAL HG1 H 0.868 0.012 1 888 90 90 VAL HG2 H 0.524 0.006 1 889 90 90 VAL C C 173.764 0.000 1 890 90 90 VAL CA C 61.669 0.099 1 891 90 90 VAL CB C 33.602 0.06 1 892 90 90 VAL CG1 C 22.152 0.032 2 893 90 90 VAL CG2 C 22.958 0.032 2 894 90 90 VAL N N 124.444 0.052 1 895 91 91 TYR H H 8.961 0.011 1 896 91 91 TYR HA H 4.503 0.015 1 897 91 91 TYR HD1 H 7.129 0.008 3 898 91 91 TYR HD2 H 7.129 0.008 3 899 91 91 TYR HE1 H 6.556 0.009 3 900 91 91 TYR HE2 H 6.556 0.009 3 901 91 91 TYR C C 178.686 0.000 1 902 91 91 TYR CA C 58.099 0.109 1 903 91 91 TYR CB C 40.612 0.08 1 904 91 91 TYR CD1 C 133.856 0.119 3 905 91 91 TYR CE1 C 118.052 0.037 3 906 91 91 TYR N N 124.542 0.053 1 907 92 92 LEU H H 8.565 0.005 1 908 92 92 LEU HA H 5.492 0.007 1 909 92 92 LEU HB2 H 1.478 0.007 2 910 92 92 LEU HB3 H 1.388 0.006 2 911 92 92 LEU HG H 1.461 0.01 1 912 92 92 LEU HD1 H 0.675 0.007 1 913 92 92 LEU HD2 H 0.675 0.007 1 914 92 92 LEU C C 175.694 0.000 1 915 92 92 LEU CA C 53.193 0.061 1 916 92 92 LEU CB C 45.572 0.042 1 917 92 92 LEU CG C 27.054 0.022 1 918 92 92 LEU CD1 C 24.851 0.074 2 919 92 92 LEU N N 118.866 0.044 1 920 93 93 PHE H H 8.002 0.004 1 921 93 93 PHE HA H 5.318 0.011 1 922 93 93 PHE HB2 H 3.026 0.016 2 923 93 93 PHE HB3 H 2.825 0.02 2 924 93 93 PHE C C 174.113 0.000 1 925 93 93 PHE CA C 54.83 0.066 1 926 93 93 PHE CB C 40.886 0.057 1 927 93 93 PHE N N 116.269 0.042 1 928 94 94 ASP H H 9.373 0.004 1 929 94 94 ASP HA H 5.047 0.009 1 930 94 94 ASP HB2 H 3.402 0.01 2 931 94 94 ASP HB3 H 3.074 0.013 2 932 94 94 ASP C C 178.138 0.000 1 933 94 94 ASP CA C 52.757 0.103 1 934 94 94 ASP CB C 41.779 0.089 1 935 94 94 ASP N N 120.684 0.061 1 936 95 95 GLU H H 8.549 0.008 1 937 95 95 GLU HA H 4.201 0.006 1 938 95 95 GLU HB2 H 2.169 0.01 2 939 95 95 GLU HB3 H 2.169 0.01 2 940 95 95 GLU HG2 H 2.327 0.005 2 941 95 95 GLU HG3 H 2.327 0.005 2 942 95 95 GLU C C 177.267 0.000 1 943 95 95 GLU CA C 59.08 0.128 1 944 95 95 GLU CB C 29.813 0.079 1 945 95 95 GLU CG C 36.919 0.03 1 946 95 95 GLU N N 116.09 0.066 1 947 96 96 GLY H H 8.255 0.007 1 948 96 96 GLY HA2 H 4.349 0.006 2 949 96 96 GLY HA3 H 4.349 0.006 2 950 96 96 GLY C C 174.719 0.000 1 951 96 96 GLY CA C 44.901 0.067 1 952 96 96 GLY N N 107.233 0.069 1 953 97 97 GLY H H 8.229 0.004 1 954 97 97 GLY HA2 H 4.106 0.007 2 955 97 97 GLY HA3 H 3.438 0.008 2 956 97 97 GLY C C 173.13 0.000 1 957 97 97 GLY CA C 45.329 0.075 1 958 97 97 GLY N N 108.631 0.051 1 959 98 98 ASP H H 8.736 0.005 1 960 98 98 ASP HA H 4.959 0.007 1 961 98 98 ASP HB2 H 2.554 0.011 2 962 98 98 ASP HB3 H 2.755 0.009 2 963 98 98 ASP C C 176.904 0.000 1 964 98 98 ASP CA C 53.605 0.11 1 965 98 98 ASP CB C 42.601 0.068 1 966 98 98 ASP N N 120.843 0.051 1 967 99 99 GLU H H 9.047 0.005 1 968 99 99 GLU HA H 4.743 0.006 1 969 99 99 GLU HB2 H 2.179 0.016 2 970 99 99 GLU HB3 H 2.113 0.014 2 971 99 99 GLU HG2 H 2.499 0.008 2 972 99 99 GLU HG3 H 2.499 0.008 2 973 99 99 GLU C C 174.535 0.000 1 974 99 99 GLU CA C 55.566 0.12 1 975 99 99 GLU CB C 28.276 0.099 1 976 99 99 GLU CG C 36.892 0.035 1 977 99 99 GLU N N 125.51 0.084 1 978 100 100 VAL H H 7.794 0.01 1 979 100 100 VAL HA H 4.299 0.008 1 980 100 100 VAL HB H 2.003 0.005 1 981 100 100 VAL HG1 H 0.925 0.004 1 982 100 100 VAL HG2 H 0.875 0.012 1 983 100 100 VAL C C 173.106 0.000 1 984 100 100 VAL CA C 59.824 0.125 1 985 100 100 VAL CB C 35.584 0.082 1 986 100 100 VAL CG1 C 21.388 0.032 2 987 100 100 VAL N N 121.353 0.072 1 988 101 101 ILE H H 8.016 0.008 1 989 101 101 ILE HA H 3.959 0.009 1 990 101 101 ILE HB H 1.711 0.005 1 991 101 101 ILE HG12 H 1.581 0.003 2 992 101 101 ILE HG13 H 1.088 0.01 2 993 101 101 ILE HG2 H 0.682 0.011 1 994 101 101 ILE HD1 H 0.603 0.008 1 995 101 101 ILE C C 175.362 0.000 1 996 101 101 ILE CA C 61.449 0.093 1 997 101 101 ILE CB C 36.713 0.092 1 998 101 101 ILE CG1 C 28.052 0.022 1 999 101 101 ILE CG2 C 17.249 0.036 1 1000 101 101 ILE CD1 C 12.625 0.033 1 1001 101 101 ILE N N 121.108 0.036 1 1002 102 102 ALA H H 7.992 0.006 1 1003 102 102 ALA HA H 4.795 0.008 1 1004 102 102 ALA HB H 1.618 0.007 1 1005 102 102 ALA CA C 50.035 0.126 1 1006 102 102 ALA CB C 22.689 0.067 1 1007 102 102 ALA N N 132.309 0.03 1 1008 103 103 PRO HA H 4.513 0.006 1 1009 103 103 PRO HB2 H 2.566 0.004 2 1010 103 103 PRO HB3 H 1.924 0.019 2 1011 103 103 PRO CA C 64.603 0.093 1 1012 103 103 PRO CB C 32.534 0.033 1 1013 104 104 ARG H H 6.864 0.005 1 1014 104 104 ARG HA H 5.201 0.006 1 1015 104 104 ARG HB2 H 1.637 0.005 2 1016 104 104 ARG HB3 H 1.612 0.005 2 1017 104 104 ARG HG2 H 1.48 0.011 2 1018 104 104 ARG HG3 H 1.449 0.01 2 1019 104 104 ARG HD2 H 3.156 0.009 2 1020 104 104 ARG HD3 H 3.097 0.01 2 1021 104 104 ARG CA C 54.374 0.067 1 1022 104 104 ARG CB C 32.051 0.065 1 1023 104 104 ARG CD C 42.733 0.024 1 1024 104 104 ARG N N 114.687 0.057 1 1025 105 105 MET HA H 4.991 0.000 1 1026 105 105 MET HB2 H 1.315 0.001 2 1027 105 105 MET HB3 H 1.315 0.001 2 1028 105 105 MET HG2 H 1.6 0.000 2 1029 105 105 MET HG3 H 1.6 0.000 2 1030 105 105 MET C C 173.605 0.000 1 1031 105 105 MET CA C 53.932 0.019 1 1032 105 105 MET CB C 38.95 0.036 1 1033 105 105 MET CE C 17.185 0.027 1 1034 106 106 TYR H H 9.202 0.008 1 1035 106 106 TYR HA H 4.885 0.008 1 1036 106 106 TYR HB2 H 2.08 0.007 2 1037 106 106 TYR HB3 H 1.504 0.008 2 1038 106 106 TYR HD1 H 6.794 0.027 3 1039 106 106 TYR HD2 H 6.794 0.027 3 1040 106 106 TYR HE1 H 6.835 0.028 3 1041 106 106 TYR HE2 H 6.835 0.028 3 1042 106 106 TYR C C 173.761 0.000 1 1043 106 106 TYR CA C 56.441 0.161 1 1044 106 106 TYR CB C 41.52 0.085 1 1045 106 106 TYR CD1 C 133.144 0.028 3 1046 106 106 TYR CE1 C 117.981 0.024 3 1047 106 106 TYR N N 120.076 0.062 1 1048 107 107 CYS H H 7.579 0.004 1 1049 107 107 CYS HA H 5.262 0.007 1 1050 107 107 CYS HB2 H 2.041 0.018 2 1051 107 107 CYS HB3 H 2.041 0.018 2 1052 107 107 CYS CA C 56.406 0.178 1 1053 107 107 CYS CB C 28.786 0.095 1 1054 107 107 CYS N N 119.7 0.028 1 1055 108 108 SER H H 8.995 0.005 1 1056 108 108 SER HA H 4.924 0.008 1 1057 108 108 SER HB2 H 3.638 0.000 2 1058 108 108 SER HB3 H 3.546 0.000 2 1059 108 108 SER C C 173.78 0.000 1 1060 108 108 SER CA C 56.133 0.09 1 1061 108 108 SER CB C 65.35 0.223 1 1062 108 108 SER N N 120.403 0.067 1 1063 109 109 PHE H H 7.818 0.005 1 1064 109 109 PHE HA H 5.455 0.008 1 1065 109 109 PHE HB2 H 3.737 0.008 2 1066 109 109 PHE HB3 H 3.194 0.009 2 1067 109 109 PHE HD1 H 7.761 0.003 3 1068 109 109 PHE HD2 H 7.761 0.003 3 1069 109 109 PHE C C 176.691 0.000 1 1070 109 109 PHE CA C 59.596 0.088 1 1071 109 109 PHE CB C 40.131 0.076 1 1072 109 109 PHE CD1 C 132.231 0.012 3 1073 109 109 PHE N N 121.079 0.057 1 1074 110 110 SER H H 8.959 0.005 1 1075 110 110 SER HA H 4.68 0.004 1 1076 110 110 SER HB2 H 3.827 0.014 2 1077 110 110 SER HB3 H 3.75 0.013 2 1078 110 110 SER C C 172.056 0.000 1 1079 110 110 SER CA C 57.747 0.102 1 1080 110 110 SER CB C 64.223 0.07 1 1081 110 110 SER N N 116.978 0.046 1 1082 111 111 ALA H H 8.014 0.007 1 1083 111 111 ALA HA H 3.024 0.011 1 1084 111 111 ALA HB H 0.86 0.009 1 1085 111 111 ALA CA C 49.79 0.124 1 1086 111 111 ALA CB C 17.168 0.105 1 1087 111 111 ALA N N 126.946 0.04 1 1088 112 112 PRO HA H 4.374 0.005 1 1089 112 112 PRO HB2 H 1.545 0.009 2 1090 112 112 PRO HB3 H 1.087 0.006 2 1091 112 112 PRO HG2 H 1.597 0.016 2 1092 112 112 PRO HG3 H 1.597 0.016 2 1093 112 112 PRO HD2 H 3.719 0.008 2 1094 112 112 PRO HD3 H 3.719 0.008 2 1095 112 112 PRO C C 176.324 0.000 1 1096 112 112 PRO CA C 62.906 0.087 1 1097 112 112 PRO CB C 31.029 0.047 1 1098 112 112 PRO CG C 27.207 0.054 1 1099 113 113 ASP H H 7.952 0.005 1 1100 113 113 ASP HA H 4.461 0.005 1 1101 113 113 ASP HB2 H 2.591 0.005 2 1102 113 113 ASP HB3 H 2.485 0.009 2 1103 113 113 ASP C C 175.099 0.000 1 1104 113 113 ASP CA C 53.781 0.095 1 1105 113 113 ASP CB C 41.023 0.041 1 1106 113 113 ASP N N 119.404 0.025 1 1107 114 114 ASP H H 7.696 0.003 1 1108 114 114 ASP HA H 4.307 0.007 1 1109 114 114 ASP HB2 H 2.597 0.012 2 1110 114 114 ASP HB3 H 2.513 0.008 2 1111 114 114 ASP CA C 55.889 0.169 1 1112 114 114 ASP CB C 42.027 0.026 1 1113 114 114 ASP N N 125.692 0.017 1 stop_ save_