data_18016 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of MSMEG_1053, the second DUF3349 annotated protein in the genome of Mycobacterium smegmatis. Seattle Structural Genomics Center for Infectious Disease (SSGCID) target MysmA.17112.b ; _BMRB_accession_number 18016 _BMRB_flat_file_name bmr18016.str _Entry_type original _Submission_date 2011-10-22 _Accession_date 2011-10-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buchko Garry W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 614 "13C chemical shifts" 453 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-11-29 original author . stop_ _Original_release_date 2011-11-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Different structures for two DUF3349 annotated proteins in the genome of Mycobacterium smegmatis suggest a structural diversity within the DUF3349 superfamily.' _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 Buchko Garry W. . 2 Edwards Thomas E. . 3 Abendroth Jan . . 4 Napuli Alberto J. . 5 Hewitt Stephen N. . 6 Phan Isabelle . . 7 'Van Voorhis' Wesley C . 8 Kim Chang-Yub . . 9 Myler 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 SSGCID _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SSGCID $SSGCID 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_SSGCID _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 12434.074 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; GPGSMVNAFLAKIAAWLNAG YPEGVPGPDRVPLLALLTRR LTNDEIKAIAEDLEKRAHFD HIDIGVLITQMTDEMPREED IERVRRHLALQGWPLDDPRD GEEPDGESGGPR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 GLY 4 4 SER 5 5 MET 6 6 VAL 7 7 ASN 8 8 ALA 9 9 PHE 10 10 LEU 11 11 ALA 12 12 LYS 13 13 ILE 14 14 ALA 15 15 ALA 16 16 TRP 17 17 LEU 18 18 ASN 19 19 ALA 20 20 GLY 21 21 TYR 22 22 PRO 23 23 GLU 24 24 GLY 25 25 VAL 26 26 PRO 27 27 GLY 28 28 PRO 29 29 ASP 30 30 ARG 31 31 VAL 32 32 PRO 33 33 LEU 34 34 LEU 35 35 ALA 36 36 LEU 37 37 LEU 38 38 THR 39 39 ARG 40 40 ARG 41 41 LEU 42 42 THR 43 43 ASN 44 44 ASP 45 45 GLU 46 46 ILE 47 47 LYS 48 48 ALA 49 49 ILE 50 50 ALA 51 51 GLU 52 52 ASP 53 53 LEU 54 54 GLU 55 55 LYS 56 56 ARG 57 57 ALA 58 58 HIS 59 59 PHE 60 60 ASP 61 61 HIS 62 62 ILE 63 63 ASP 64 64 ILE 65 65 GLY 66 66 VAL 67 67 LEU 68 68 ILE 69 69 THR 70 70 GLN 71 71 MET 72 72 THR 73 73 ASP 74 74 GLU 75 75 MET 76 76 PRO 77 77 ARG 78 78 GLU 79 79 GLU 80 80 ASP 81 81 ILE 82 82 GLU 83 83 ARG 84 84 VAL 85 85 ARG 86 86 ARG 87 87 HIS 88 88 LEU 89 89 ALA 90 90 LEU 91 91 GLN 92 92 GLY 93 93 TRP 94 94 PRO 95 95 LEU 96 96 ASP 97 97 ASP 98 98 PRO 99 99 ARG 100 100 ASP 101 101 GLY 102 102 GLU 103 103 GLU 104 104 PRO 105 105 ASP 106 106 GLY 107 107 GLU 108 108 SER 109 109 GLY 110 110 GLY 111 111 PRO 112 112 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-03 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 2LKY "Solution Structure Of Msmeg_1053, The Second Duf3349 Annotated Protein In The Genome Of Mycobacterium Smegmatis, Seattle Struct" 100.00 112 100.00 100.00 5.76e-73 EMBL CKH10149 "Protein of uncharacterised function (DUF3349) [Mycobacterium smegmatis]" 95.54 107 99.07 100.00 1.61e-68 GB ABK71419 "conserved hypothetical protein [Mycobacterium smegmatis str. MC2 155]" 95.54 107 99.07 100.00 1.61e-68 GB AFP37510 "hypothetical protein MSMEI_1030 [Mycobacterium smegmatis str. MC2 155]" 95.54 107 99.07 100.00 1.61e-68 GB AIU06313 "hypothetical protein LJ00_05280 [Mycobacterium smegmatis str. MC2 155]" 95.54 107 99.07 100.00 1.61e-68 GB AIU12938 "hypothetical protein LI99_05280 [Mycobacterium smegmatis]" 95.54 107 99.07 100.00 1.61e-68 GB AIU19562 "hypothetical protein LI98_05280 [Mycobacterium smegmatis]" 95.54 107 99.07 100.00 1.61e-68 REF WP_003892430 "hypothetical protein [Mycobacterium smegmatis]" 95.54 107 99.07 100.00 1.61e-68 REF YP_885459 "hypothetical protein MSMEG_1063 [Mycobacterium smegmatis str. MC2 155]" 95.54 107 99.07 100.00 1.61e-68 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 $SSGCID 'High GC Gram+' 1772 Bacteria . Mycobacterium smegmatis 'ATCC 700084' 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 $SSGCID 'recombinant technology' . Escherichia coli BL21 AVA0421 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 $SSGCID 1.0 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' TRIS 20 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SSGCID 1.0 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' TRIS 20 mM 'natural abundance' D2O 100 % '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_Felix _Saveframe_category software _Name FELIX _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version 2.6 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_HN(COCA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_2D_HBCBCGCDCDHD_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCDHD' _Sample_label $sample_1 save_ save_2D_HBCBCGCDCEHE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCEHE' _Sample_label $sample_1 save_ save_DEUTERIUM_EXCHANGE_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'DEUTERIUM EXCHANGE' _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' 0.12 . M pH 7.0 0.2 pH pressure 1 . atm temperature 293 0.5 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.12 . M pH 7.0 0.2 pH pressure 1 . atm temperature 293 0.5 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' '3D HNCO' 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 SSGCID _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO HA H 4.43 0.02 1 2 2 2 PRO C C 177.6 0.2 1 3 2 2 PRO CA C 63.3 0.2 1 4 2 2 PRO CB C 32.3 0.2 1 5 2 2 PRO CG C 27.2 0.2 1 6 2 2 PRO CD C 49.6 0.2 1 7 3 3 GLY H H 8.70 0.02 1 8 3 3 GLY C C 174.2 0.2 1 9 3 3 GLY CA C 45.4 0.2 1 10 3 3 GLY N N 110.0 0.2 1 11 4 4 SER H H 8.21 0.02 1 12 4 4 SER HA H 4.44 0.02 1 13 4 4 SER HB2 H 3.86 0.02 2 14 4 4 SER HB3 H 3.86 0.02 2 15 4 4 SER C C 174.8 0.2 1 16 4 4 SER CA C 58.4 0.2 1 17 4 4 SER CB C 63.8 0.2 1 18 4 4 SER N N 115.4 0.2 1 19 5 5 MET H H 8.57 0.02 1 20 5 5 MET HA H 4.51 0.02 1 21 5 5 MET HB2 H 2.09 0.02 2 22 5 5 MET HB3 H 1.99 0.02 2 23 5 5 MET HG2 H 2.59 0.02 2 24 5 5 MET HG3 H 2.50 0.02 2 25 5 5 MET HE H 2.03 0.02 1 26 5 5 MET CA C 55.6 0.2 1 27 5 5 MET CB C 32.9 0.2 1 28 5 5 MET CG C 32.0 0.2 1 29 5 5 MET CE C 17.0 0.2 1 30 5 5 MET N N 122.2 0.2 1 31 6 6 VAL H H 8.15 0.02 1 32 6 6 VAL HA H 4.05 0.02 1 33 6 6 VAL HB H 2.08 0.02 1 34 6 6 VAL HG1 H 0.91 0.02 2 35 6 6 VAL HG2 H 0.89 0.02 2 36 6 6 VAL C C 175.7 0.2 1 37 6 6 VAL CA C 62.7 0.2 1 38 6 6 VAL CB C 32.5 0.2 1 39 6 6 VAL CG1 C 20.6 0.2 2 40 6 6 VAL CG2 C 21.2 0.2 2 41 6 6 VAL N N 120.0 0.2 1 42 7 7 ASN H H 8.01 0.02 1 43 7 7 ASN HA H 4.66 0.02 1 44 7 7 ASN HB2 H 2.96 0.02 2 45 7 7 ASN HB3 H 2.92 0.02 2 46 7 7 ASN HD21 H 7.82 0.02 2 47 7 7 ASN HD22 H 7.09 0.02 2 48 7 7 ASN C C 175.2 0.2 1 49 7 7 ASN CA C 53.2 0.2 1 50 7 7 ASN CB C 38.9 0.2 1 51 7 7 ASN N N 122.0 0.2 1 52 7 7 ASN ND2 N 113.1 0.2 1 53 8 8 ALA H H 9.02 0.2 1 54 8 8 ALA HB H 1.51 0.02 1 55 8 8 ALA C C 180.2 0.2 1 56 8 8 ALA CA C 55.5 0.2 1 57 8 8 ALA CB C 18.4 0.2 1 58 8 8 ALA N N 126.5 0.2 1 59 9 9 PHE H H 8.57 0.02 1 60 9 9 PHE HA H 4.29 0.02 1 61 9 9 PHE HB2 H 3.39 0.02 2 62 9 9 PHE HB3 H 3.12 0.02 2 63 9 9 PHE HD1 H 7.09 0.02 3 64 9 9 PHE HD2 H 7.09 0.02 3 65 9 9 PHE HE1 H 7.08 0.02 3 66 9 9 PHE HE2 H 7.08 0.02 3 67 9 9 PHE C C 177.2 0.2 1 68 9 9 PHE CA C 61.3 0.2 1 69 9 9 PHE CB C 39.2 0.2 1 70 9 9 PHE CD1 C 131.7 0.2 3 71 9 9 PHE CD2 C 131.7 0.2 3 72 9 9 PHE CE1 C 129.7 0.2 3 73 9 9 PHE CE2 C 129.7 0.2 3 74 9 9 PHE N N 121.3 0.2 1 75 10 10 LEU H H 8.15 0.02 1 76 10 10 LEU HA H 3.70 0.02 1 77 10 10 LEU HB2 H 1.81 0.02 2 78 10 10 LEU HB3 H 1.33 0.02 2 79 10 10 LEU HG H 1.08 0.02 1 80 10 10 LEU HD1 H 0.89 0.02 2 81 10 10 LEU HD2 H 0.89 0.02 2 82 10 10 LEU C C 179.7 0.2 1 83 10 10 LEU CA C 57.6 0.2 1 84 10 10 LEU CB C 40.7 0.2 1 85 10 10 LEU CG C 26.1 0.2 1 86 10 10 LEU CD1 C 22.3 0.2 2 87 10 10 LEU CD2 C 22.3 0.2 2 88 10 10 LEU N N 117.2 0.2 1 89 11 11 ALA H H 8.46 0.02 1 90 11 11 ALA HA H 4.02 0.02 1 91 11 11 ALA HB H 1.43 0.02 1 92 11 11 ALA C C 180.9 0.2 1 93 11 11 ALA CA C 55.0 0.2 1 94 11 11 ALA CB C 18.0 0.2 1 95 11 11 ALA N N 121.5 0.2 1 96 12 12 LYS H H 7.82 0.02 1 97 12 12 LYS HA H 4.05 0.02 1 98 12 12 LYS HB2 H 1.89 0.02 2 99 12 12 LYS HB3 H 1.89 0.02 2 100 12 12 LYS HG2 H 1.49 0.02 2 101 12 12 LYS HG3 H 1.49 0.02 2 102 12 12 LYS HD2 H 1.72 0.02 2 103 12 12 LYS HD3 H 1.65 0.02 2 104 12 12 LYS HE2 H 2.93 0.02 2 105 12 12 LYS HE3 H 2.88 0.02 2 106 12 12 LYS C C 179.7 0.2 1 107 12 12 LYS CA C 59.2 0.2 1 108 12 12 LYS CB C 31.6 0.2 1 109 12 12 LYS CG C 24.6 0.2 1 110 12 12 LYS CD C 29.7 0.2 1 111 12 12 LYS CE C 42.0 0.2 1 112 12 12 LYS N N 120.7 0.2 1 113 13 13 ILE H H 7.64 0.02 1 114 13 13 ILE HA H 3.69 0.02 1 115 13 13 ILE HB H 1.91 0.02 1 116 13 13 ILE HG12 H 0.78 0.02 2 117 13 13 ILE HG13 H 0.78 0.02 2 118 13 13 ILE HG2 H 0.91 0.02 1 119 13 13 ILE HD1 H -0.02 0.02 1 120 13 13 ILE C C 178.1 0.2 1 121 13 13 ILE CA C 63.0 0.2 1 122 13 13 ILE CB C 35.4 0.2 1 123 13 13 ILE CG1 C 27.3 0.2 1 124 13 13 ILE CG2 C 18.0 0.2 1 125 13 13 ILE CD1 C 10.4 0.2 1 126 13 13 ILE N N 120.1 0.2 1 127 14 14 ALA H H 8.68 0.02 1 128 14 14 ALA HA H 3.86 0.02 1 129 14 14 ALA HB H 1.44 0.02 1 130 14 14 ALA C C 179.0 0.2 1 131 14 14 ALA CA C 56.0 0.2 1 132 14 14 ALA CB C 18.0 0.2 1 133 14 14 ALA N N 122.7 0.2 1 134 15 15 ALA H H 8.07 0.02 1 135 15 15 ALA HA H 4.09 0.02 1 136 15 15 ALA HB H 1.50 0.02 1 137 15 15 ALA C C 180.4 0.2 1 138 15 15 ALA CA C 55.0 0.2 1 139 15 15 ALA CB C 17.7 0.2 1 140 15 15 ALA N N 118.7 0.2 1 141 16 16 TRP H H 7.82 0.02 1 142 16 16 TRP HA H 4.56 0.02 1 143 16 16 TRP HB2 H 3.58 0.02 2 144 16 16 TRP HB3 H 3.17 0.02 2 145 16 16 TRP HD1 H 7.08 0.02 1 146 16 16 TRP HE1 H 9.37 0.02 1 147 16 16 TRP HE3 H 7.66 0.02 1 148 16 16 TRP HZ2 H 7.22 0.02 1 149 16 16 TRP HZ3 H 6.43 0.02 1 150 16 16 TRP HH2 H 6.04 0.02 1 151 16 16 TRP C C 178.4 0.2 1 152 16 16 TRP CA C 59.6 0.2 1 153 16 16 TRP CB C 28.3 0.2 1 154 16 16 TRP CD1 C 127.2 0.2 1 155 16 16 TRP CE3 C 120.3 0.2 1 156 16 16 TRP CZ2 C 116.2 0.2 1 157 16 16 TRP CZ3 C 120.3 0.2 1 158 16 16 TRP CH2 C 123.2 0.2 1 159 16 16 TRP N N 122.9 0.2 1 160 16 16 TRP NE1 N 131.7 0.2 1 161 17 17 LEU H H 8.63 0.02 1 162 17 17 LEU HA H 3.61 0.02 1 163 17 17 LEU HB2 H 1.99 0.02 2 164 17 17 LEU HB3 H 1.15 0.02 2 165 17 17 LEU HG H 0.77 0.02 1 166 17 17 LEU HD1 H 0.55 0.02 2 167 17 17 LEU HD2 H 0.55 0.02 2 168 17 17 LEU C C 179.0 0.2 1 169 17 17 LEU CA C 57.9 0.2 1 170 17 17 LEU CB C 42.0 0.2 1 171 17 17 LEU CG C 26.5 0.2 1 172 17 17 LEU CD1 C 25.6 0.2 2 173 17 17 LEU CD2 C 24.7 0.2 2 174 17 17 LEU N N 120.4 0.2 1 175 18 18 ASN H H 8.35 0.02 1 176 18 18 ASN HA H 4.31 0.02 1 177 18 18 ASN HB2 H 2.83 0.02 2 178 18 18 ASN HB3 H 2.59 0.02 2 179 18 18 ASN HD21 H 7.52 0.02 2 180 18 18 ASN HD22 H 7.31 0.02 2 181 18 18 ASN C C 177.1 0.2 1 182 18 18 ASN CA C 55.6 0.2 1 183 18 18 ASN CB C 39.2 0.2 1 184 18 18 ASN N N 116.2 0.2 1 185 18 18 ASN ND2 N 112.2 0.2 1 186 19 19 ALA H H 7.92 0.02 1 187 19 19 ALA HA H 4.09 0.02 1 188 19 19 ALA HB H 1.49 0.02 1 189 19 19 ALA C C 180.1 0.2 1 190 19 19 ALA CA C 54.2 0.2 1 191 19 19 ALA CB C 17.6 0.2 1 192 19 19 ALA N N 119.6 0.2 1 193 20 20 GLY H H 7.70 0.02 1 194 20 20 GLY HA2 H 3.73 0.02 2 195 20 20 GLY HA3 H 3.11 0.02 2 196 20 20 GLY C C 173.8 0.2 1 197 20 20 GLY CA C 45.8 0.2 1 198 20 20 GLY N N 103.5 0.2 1 199 21 21 TYR H H 7.98 0.02 1 200 21 21 TYR HA H 5.17 0.02 1 201 21 21 TYR HB2 H 2.72 0.02 2 202 21 21 TYR HB3 H 2.59 0.02 2 203 21 21 TYR HD1 H 7.08 0.02 3 204 21 21 TYR HD2 H 7.08 0.02 3 205 21 21 TYR HE1 H 6.57 0.02 3 206 21 21 TYR HE2 H 6.57 0.02 3 207 21 21 TYR CA C 56.4 0.2 1 208 21 21 TYR CB C 37.8 0.2 1 209 21 21 TYR CD1 C 133.5 0.2 3 210 21 21 TYR CD2 C 133.5 0.2 3 211 21 21 TYR CE1 C 118.0 0.2 3 212 21 21 TYR CE2 C 118.0 0.2 3 213 21 21 TYR N N 119.9 0.2 1 214 22 22 PRO HA H 4.50 0.02 1 215 22 22 PRO HB2 H 2.41 0.02 2 216 22 22 PRO HB3 H 2.41 0.02 2 217 22 22 PRO HG2 H 2.04 0.02 2 218 22 22 PRO HG3 H 2.04 0.02 2 219 22 22 PRO HD2 H 3.59 0.02 2 220 22 22 PRO HD3 H 3.37 0.02 2 221 22 22 PRO C C 178.7 0.2 1 222 22 22 PRO CA C 65.0 0.2 1 223 22 22 PRO CB C 32.0 0.2 1 224 22 22 PRO CG C 27.4 0.2 1 225 22 22 PRO CD C 49.8 0.2 1 226 23 23 GLU H H 8.68 0.02 1 227 23 23 GLU HA H 4.57 0.02 1 228 23 23 GLU HB2 H 2.29 0.02 2 229 23 23 GLU HB3 H 1.82 0.02 2 230 23 23 GLU HG2 H 2.14 0.02 2 231 23 23 GLU HG3 H 2.14 0.02 2 232 23 23 GLU C C 176.3 0.2 1 233 23 23 GLU CA C 54.6 0.2 1 234 23 23 GLU CB C 29.5 0.2 1 235 23 23 GLU CG C 36.5 0.2 1 236 23 23 GLU N N 116.3 0.2 1 237 24 24 GLY H H 7.23 0.02 1 238 24 24 GLY HA2 H 4.01 0.02 2 239 24 24 GLY HA3 H 4.01 0.02 2 240 24 24 GLY C C 173.1 0.2 1 241 24 24 GLY CA C 42.9 0.2 1 242 24 24 GLY N N 108.1 0.2 1 243 25 25 VAL H H 8.05 0.02 1 244 25 25 VAL HA H 3.59 0.02 1 245 25 25 VAL HB H 1.54 0.02 1 246 25 25 VAL HG1 H 0.32 0.02 2 247 25 25 VAL HG2 H 0.29 0.02 2 248 25 25 VAL CA C 59.3 0.2 1 249 25 25 VAL CB C 32.1 0.2 1 250 25 25 VAL CG1 C 19.7 0.2 2 251 25 25 VAL CG2 C 20.8 0.2 2 252 25 25 VAL N N 121.5 0.2 1 253 26 26 PRO HA H 4.32 0.02 1 254 26 26 PRO HB2 H 2.32 0.02 2 255 26 26 PRO HB3 H 1.75 0.02 2 256 26 26 PRO HG2 H 1.92 0.02 2 257 26 26 PRO HG3 H 1.92 0.02 2 258 26 26 PRO HD2 H 4.12 0.02 2 259 26 26 PRO HD3 H 3.46 0.02 2 260 26 26 PRO C C 177.6 0.2 1 261 26 26 PRO CA C 62.9 0.2 1 262 26 26 PRO CB C 33.1 0.2 1 263 26 26 PRO CG C 27.4 0.2 1 264 26 26 PRO CD C 52.1 0.2 1 265 27 27 GLY H H 8.93 0.02 1 266 27 27 GLY HA2 H 4.18 0.02 2 267 27 27 GLY HA3 H 3.48 0.02 2 268 27 27 GLY CA C 49.1 0.2 1 269 27 27 GLY N N 109.0 0.2 1 270 28 28 PRO HA H 4.39 0.02 1 271 28 28 PRO HB2 H 2.41 0.02 2 272 28 28 PRO HB3 H 1.78 0.02 2 273 28 28 PRO HG2 H 1.99 0.02 2 274 28 28 PRO HG3 H 1.99 0.02 2 275 28 28 PRO HD2 H 3.71 0.02 2 276 28 28 PRO HD3 H 3.36 0.02 2 277 28 28 PRO C C 175.8 0.2 1 278 28 28 PRO CA C 64.4 0.2 1 279 28 28 PRO CB C 31.9 0.2 1 280 28 28 PRO CG C 27.5 0.2 1 281 28 28 PRO CD C 51.7 0.2 1 282 29 29 ASP H H 7.76 0.02 1 283 29 29 ASP HA H 4.49 0.02 1 284 29 29 ASP HB2 H 2.68 0.02 2 285 29 29 ASP HB3 H 2.41 0.02 2 286 29 29 ASP C C 177.0 0.2 1 287 29 29 ASP CA C 53.9 0.2 1 288 29 29 ASP CB C 40.7 0.2 1 289 29 29 ASP N N 115.0 0.2 1 290 30 30 ARG H H 7.46 0.02 1 291 30 30 ARG HA H 3.57 0.02 1 292 30 30 ARG HB2 H 1.87 0.02 2 293 30 30 ARG HB3 H 1.69 0.02 2 294 30 30 ARG HG2 H 1.95 0.02 2 295 30 30 ARG HG3 H 1.09 0.02 2 296 30 30 ARG HD2 H 3.19 0.02 2 297 30 30 ARG HD3 H 3.01 0.02 2 298 30 30 ARG HE H 6.62 0.02 1 299 30 30 ARG C C 176.5 0.2 1 300 30 30 ARG CA C 61.9 0.2 1 301 30 30 ARG CB C 30.5 0.2 1 302 30 30 ARG CG C 28.8 0.2 1 303 30 30 ARG CD C 44.1 0.2 1 304 30 30 ARG N N 119.9 0.2 1 305 30 30 ARG NE N 82.4 0.2 1 306 31 31 VAL H H 9.08 0.02 1 307 31 31 VAL HA H 3.82 0.02 1 308 31 31 VAL HB H 2.22 0.02 1 309 31 31 VAL HG1 H 1.03 0.02 2 310 31 31 VAL HG2 H 0.92 0.02 2 311 31 31 VAL CA C 68.7 0.2 1 312 31 31 VAL CB C 28.8 0.2 1 313 31 31 VAL CG1 C 24.3 0.2 2 314 31 31 VAL CG2 C 21.8 0.2 2 315 31 31 VAL N N 117.6 0.2 1 316 32 32 PRO HG2 H 2.21 0.02 2 317 32 32 PRO HG3 H 1.85 0.02 2 318 32 32 PRO HD2 H 3.64 0.02 2 319 32 32 PRO HD3 H 3.53 0.02 2 320 32 32 PRO C C 177.0 0.2 1 321 32 32 PRO CA C 65.2 0.2 1 322 32 32 PRO CB C 30.8 0.2 1 323 32 32 PRO CG C 28.7 0.2 1 324 32 32 PRO CD C 49.1 0.2 1 325 33 33 LEU H H 8.01 0.02 1 326 33 33 LEU HA H 4.12 0.02 1 327 33 33 LEU HB2 H 2.17 0.02 2 328 33 33 LEU HB3 H 1.58 0.02 2 329 33 33 LEU HG H 0.77 0.02 1 330 33 33 LEU HD1 H 0.93 0.02 2 331 33 33 LEU HD2 H 0.93 0.02 2 332 33 33 LEU C C 178.6 0.2 1 333 33 33 LEU CA C 58.4 0.2 1 334 33 33 LEU CB C 41.5 0.2 1 335 33 33 LEU CG C 26.3 0.2 1 336 33 33 LEU CD1 C 24.3 0.2 2 337 33 33 LEU CD2 C 24.3 0.2 2 338 33 33 LEU N N 115.2 0.2 1 339 34 34 LEU H H 8.22 0.02 1 340 34 34 LEU HA H 3.93 0.02 1 341 34 34 LEU HB2 H 1.82 0.02 2 342 34 34 LEU HB3 H 1.82 0.02 2 343 34 34 LEU HG H 0.87 0.02 1 344 34 34 LEU HD1 H 0.84 0.02 2 345 34 34 LEU HD2 H 0.84 0.02 2 346 34 34 LEU CA C 58.1 0.2 1 347 34 34 LEU CB C 40.9 0.2 1 348 34 34 LEU CG C 25.5 0.2 1 349 34 34 LEU CD1 C 24.8 0.2 2 350 34 34 LEU CD2 C 24.8 0.2 2 351 34 34 LEU N N 120.4 0.2 1 352 35 35 ALA H H 8.56 0.02 1 353 35 35 ALA HA H 4.04 0.02 1 354 35 35 ALA HB H 1.51 0.02 1 355 35 35 ALA C C 179.5 0.2 1 356 35 35 ALA CA C 55.5 0.2 1 357 35 35 ALA CB C 17.9 0.2 1 358 35 35 ALA N N 123.1 0.2 1 359 36 36 LEU H H 7.85 0.02 1 360 36 36 LEU HA H 4.12 0.02 1 361 36 36 LEU HB2 H 2.15 0.02 2 362 36 36 LEU HB3 H 1.83 0.02 2 363 36 36 LEU HG H 1.16 0.02 1 364 36 36 LEU HD1 H 1.08 0.02 2 365 36 36 LEU HD2 H 1.08 0.02 2 366 36 36 LEU C C 180.1 0.2 1 367 36 36 LEU CA C 58.2 0.2 1 368 36 36 LEU CB C 42.8 0.2 1 369 36 36 LEU CG C 25.5 0.2 1 370 36 36 LEU CD1 C 24.8 0.2 2 371 36 36 LEU CD2 C 24.8 0.2 2 372 36 36 LEU N N 117.6 0.2 1 373 37 37 LEU H H 8.73 0.02 1 374 37 37 LEU HA H 4.10 0.02 1 375 37 37 LEU HG H 0.79 0.02 1 376 37 37 LEU HD1 H 0.88 0.02 2 377 37 37 LEU HD2 H 0.88 0.02 2 378 37 37 LEU C C 180.1 0.2 1 379 37 37 LEU CA C 58.3 0.2 1 380 37 37 LEU CB C 42.2 0.2 1 381 37 37 LEU CG C 25.7 0.2 1 382 37 37 LEU CD1 C 21.7 0.2 2 383 37 37 LEU CD2 C 21.8 0.2 2 384 37 37 LEU N N 116.7 0.2 1 385 38 38 THR H H 8.66 0.02 1 386 38 38 THR HA H 4.44 0.02 1 387 38 38 THR HB H 4.43 0.02 1 388 38 38 THR HG2 H 1.34 0.02 1 389 38 38 THR C C 175.1 0.2 1 390 38 38 THR CA C 64.2 0.2 1 391 38 38 THR CB C 70.0 0.2 1 392 38 38 THR CG2 C 21.9 0.2 1 393 38 38 THR N N 110.6 0.2 1 394 39 39 ARG H H 7.18 0.02 1 395 39 39 ARG HA H 4.28 0.02 1 396 39 39 ARG HB2 H 2.09 0.02 2 397 39 39 ARG HB3 H 2.02 0.02 2 398 39 39 ARG HG2 H 2.17 0.02 2 399 39 39 ARG HG3 H 1.82 0.02 2 400 39 39 ARG HD2 H 3.30 0.02 2 401 39 39 ARG HD3 H 3.30 0.02 2 402 39 39 ARG C C 177.3 0.2 1 403 39 39 ARG CA C 58.3 0.2 1 404 39 39 ARG CB C 30.2 0.2 1 405 39 39 ARG CG C 27.5 0.2 1 406 39 39 ARG CD C 43.9 0.2 1 407 39 39 ARG N N 118.0 0.2 1 408 40 40 ARG H H 7.52 0.02 1 409 40 40 ARG HB2 H 2.00 0.02 2 410 40 40 ARG HB3 H 1.73 0.02 2 411 40 40 ARG HG2 H 1.79 0.02 2 412 40 40 ARG HG3 H 1.79 0.02 2 413 40 40 ARG HD2 H 3.41 0.02 2 414 40 40 ARG HD3 H 3.34 0.02 2 415 40 40 ARG HE H 7.57 0.02 1 416 40 40 ARG C C 174.8 0.2 1 417 40 40 ARG CA C 55.3 0.2 1 418 40 40 ARG CB C 34.6 0.2 1 419 40 40 ARG CG C 26.8 0.2 1 420 40 40 ARG CD C 42.7 0.2 1 421 40 40 ARG N N 114.4 0.2 1 422 40 40 ARG NE N 84.8 0.2 1 423 41 41 LEU H H 8.38 0.02 1 424 41 41 LEU HB2 H 1.72 0.02 2 425 41 41 LEU HB3 H 1.60 0.02 2 426 41 41 LEU HG H 1.78 0.02 1 427 41 41 LEU HD1 H 0.93 0.02 2 428 41 41 LEU HD2 H 0.82 0.02 2 429 41 41 LEU C C 177.1 0.2 1 430 41 41 LEU CA C 53.7 0.2 1 431 41 41 LEU CB C 44.4 0.2 1 432 41 41 LEU CG C 27.3 0.2 1 433 41 41 LEU CD1 C 23.9 0.2 2 434 41 41 LEU CD2 C 27.4 0.2 2 435 41 41 LEU N N 119.4 0.2 1 436 42 42 THR H H 9.33 0.02 1 437 42 42 THR HA H 4.44 0.02 1 438 42 42 THR HB H 4.75 0.02 1 439 42 42 THR HG2 H 1.31 0.02 1 440 42 42 THR C C 175.8 0.2 1 441 42 42 THR CA C 60.5 0.2 1 442 42 42 THR CB C 70.8 0.2 1 443 42 42 THR CG2 C 21.7 0.2 1 444 42 42 THR N N 112.0 0.2 1 445 43 43 ASN H H 9.14 0.02 1 446 43 43 ASN HA H 4.25 0.02 1 447 43 43 ASN HB2 H 2.87 0.02 2 448 43 43 ASN HB3 H 2.66 0.02 2 449 43 43 ASN HD21 H 7.58 0.02 2 450 43 43 ASN HD22 H 6.69 0.02 2 451 43 43 ASN C C 177.9 0.2 1 452 43 43 ASN CA C 56.7 0.2 1 453 43 43 ASN CB C 37.2 0.2 1 454 43 43 ASN N N 119.9 0.2 1 455 43 43 ASN ND2 N 109.2 0.2 1 456 44 44 ASP H H 8.36 0.02 1 457 44 44 ASP HA H 4.40 0.02 1 458 44 44 ASP HB2 H 2.62 0.02 2 459 44 44 ASP HB3 H 2.52 0.02 2 460 44 44 ASP C C 179.6 0.2 1 461 44 44 ASP CB C 40.3 0.2 1 462 44 44 ASP N N 118.0 0.2 1 463 45 45 GLU H H 7.85 0.02 1 464 45 45 GLU HA H 3.97 0.02 1 465 45 45 GLU HB2 H 2.63 0.02 2 466 45 45 GLU HB3 H 2.64 0.02 2 467 45 45 GLU HG2 H 2.57 0.02 2 468 45 45 GLU HG3 H 2.31 0.02 2 469 45 45 GLU CA C 59.4 0.2 1 470 45 45 GLU CB C 30.3 0.2 1 471 45 45 GLU CG C 38.1 0.2 1 472 45 45 GLU N N 122.6 0.2 1 473 46 46 ILE H H 8.29 0.02 1 474 46 46 ILE HA H 3.43 0.02 1 475 46 46 ILE HB H 1.85 0.02 1 476 46 46 ILE HG12 H 1.95 0.02 2 477 46 46 ILE HG13 H 0.65 0.02 2 478 46 46 ILE HG2 H 0.78 0.02 1 479 46 46 ILE HD1 H 0.71 0.02 1 480 46 46 ILE CA C 66.0 0.2 1 481 46 46 ILE CB C 37.7 0.2 1 482 46 46 ILE CG1 C 30.9 0.2 1 483 46 46 ILE CG2 C 17.6 0.2 1 484 46 46 ILE CD1 C 14.6 0.2 1 485 46 46 ILE N N 118.9 0.2 1 486 47 47 LYS H H 8.29 0.02 1 487 47 47 LYS HA H 3.87 0.02 1 488 47 47 LYS HB2 H 1.97 0.02 2 489 47 47 LYS HB3 H 1.87 0.02 2 490 47 47 LYS HG2 H 1.62 0.02 2 491 47 47 LYS HG3 H 1.36 0.02 2 492 47 47 LYS HD2 H 1.70 0.02 2 493 47 47 LYS HD3 H 1.70 0.02 2 494 47 47 LYS HE2 H 2.91 0.02 2 495 47 47 LYS HE3 H 2.91 0.02 2 496 47 47 LYS C C 178.4 0.2 1 497 47 47 LYS CA C 60.3 0.2 1 498 47 47 LYS CB C 32.6 0.2 1 499 47 47 LYS CG C 25.9 0.2 1 500 47 47 LYS CD C 29.8 0.2 1 501 47 47 LYS CE C 42.1 0.2 1 502 47 47 LYS N N 118.9 0.2 1 503 48 48 ALA H H 7.71 0.02 1 504 48 48 ALA HA H 4.17 0.02 1 505 48 48 ALA HB H 1.53 0.02 1 506 48 48 ALA CA C 55.1 0.2 1 507 48 48 ALA CB C 18.0 0.2 1 508 48 48 ALA N N 121.1 0.2 1 509 49 49 ILE H H 8.13 0.02 1 510 49 49 ILE HA H 3.65 0.02 1 511 49 49 ILE HB H 1.91 0.02 1 512 49 49 ILE HG2 H 0.73 0.02 1 513 49 49 ILE HD1 H 0.76 0.02 1 514 49 49 ILE C C 177.3 0.2 1 515 49 49 ILE CA C 65.0 0.2 1 516 49 49 ILE CB C 38.1 0.2 1 517 49 49 ILE CG1 C 29.6 0.2 1 518 49 49 ILE CG2 C 17.3 0.2 1 519 49 49 ILE CD1 C 15.3 0.2 1 520 49 49 ILE N N 119.9 0.2 1 521 50 50 ALA H H 8.73 0.02 1 522 50 50 ALA HA H 3.86 0.02 1 523 50 50 ALA HB H 1.49 0.02 1 524 50 50 ALA C C 179.8 0.2 1 525 50 50 ALA CA C 55.7 0.2 1 526 50 50 ALA CB C 17.9 0.2 1 527 50 50 ALA N N 122.0 0.2 1 528 51 51 GLU H H 8.22 0.02 1 529 51 51 GLU HA H 4.02 0.02 1 530 51 51 GLU HB2 H 2.15 0.02 2 531 51 51 GLU HB3 H 2.05 0.02 2 532 51 51 GLU HG2 H 2.14 0.02 2 533 51 51 GLU HG3 H 2.26 0.02 2 534 51 51 GLU CA C 59.4 0.2 1 535 51 51 GLU CB C 29.5 0.2 1 536 51 51 GLU CG C 36.9 0.2 1 537 51 51 GLU N N 116.9 0.2 1 538 52 52 ASP H H 7.70 0.02 1 539 52 52 ASP HA H 4.39 0.02 1 540 52 52 ASP HB2 H 2.81 0.02 2 541 52 52 ASP HB3 H 2.66 0.02 2 542 52 52 ASP C C 178.9 0.2 1 543 52 52 ASP CA C 57.5 0.2 1 544 52 52 ASP CB C 42.5 0.2 1 545 52 52 ASP N N 120.3 0.2 1 546 53 53 LEU H H 8.29 0.02 1 547 53 53 LEU HA H 3.73 0.02 1 548 53 53 LEU HB2 H 1.54 0.02 2 549 53 53 LEU HB3 H 0.61 0.02 2 550 53 53 LEU HG H 0.55 0.02 1 551 53 53 LEU HD1 H 0.50 0.02 2 552 53 53 LEU HD2 H 0.50 0.02 2 553 53 53 LEU C C 179.0 0.2 1 554 53 53 LEU CA C 57.5 0.2 1 555 53 53 LEU CB C 41.1 0.2 1 556 53 53 LEU CG C 25.5 0.2 1 557 53 53 LEU CD1 C 22.1 0.2 2 558 53 53 LEU CD2 C 22.1 0.2 2 559 53 53 LEU N N 118.3 0.2 1 560 54 54 GLU H H 8.07 0.02 1 561 54 54 GLU HA H 4.22 0.02 1 562 54 54 GLU HB2 H 2.15 0.02 2 563 54 54 GLU HB3 H 2.15 0.02 2 564 54 54 GLU HG2 H 2.54 0.02 2 565 54 54 GLU HG3 H 2.31 0.02 2 566 54 54 GLU C C 178.2 0.2 1 567 54 54 GLU CA C 58.7 0.2 1 568 54 54 GLU CB C 29.9 0.2 1 569 54 54 GLU CG C 36.1 0.2 1 570 54 54 GLU N N 118.7 0.2 1 571 55 55 LYS H H 7.75 0.02 1 572 55 55 LYS HA H 4.15 0.02 1 573 55 55 LYS HB2 H 1.92 0.02 2 574 55 55 LYS HB3 H 1.92 0.02 2 575 55 55 LYS HG2 H 1.63 0.02 2 576 55 55 LYS HG3 H 1.46 0.02 2 577 55 55 LYS HD2 H 1.70 0.02 2 578 55 55 LYS HD3 H 1.70 0.02 2 579 55 55 LYS HE2 H 2.99 0.02 2 580 55 55 LYS HE3 H 2.99 0.02 2 581 55 55 LYS CA C 58.3 0.2 1 582 55 55 LYS CB C 32.7 0.2 1 583 55 55 LYS CG C 25.3 0.2 1 584 55 55 LYS CD C 29.1 0.2 1 585 55 55 LYS CE C 42.2 0.2 1 586 55 55 LYS N N 117.7 0.2 1 587 56 56 ARG H H 8.27 0.02 1 588 56 56 ARG HA H 4.27 0.02 1 589 56 56 ARG HB2 H 1.78 0.02 2 590 56 56 ARG HB3 H 1.78 0.02 2 591 56 56 ARG HG2 H 1.65 0.02 2 592 56 56 ARG HG3 H 1.55 0.02 2 593 56 56 ARG HD2 H 3.15 0.02 2 594 56 56 ARG HD3 H 3.06 0.02 2 595 56 56 ARG CA C 56.8 0.2 1 596 56 56 ARG CB C 31.0 0.2 1 597 56 56 ARG CG C 27.7 0.2 1 598 56 56 ARG CD C 43.2 0.2 1 599 56 56 ARG N N 117.1 0.2 1 600 57 57 ALA HA H 4.36 0.02 1 601 57 57 ALA HB H 1.21 0.02 1 602 57 57 ALA CA C 52.1 0.2 1 603 57 57 ALA CB C 19.2 0.2 1 604 58 58 HIS HA H 4.51 0.02 1 605 58 58 HIS HB2 H 3.31 0.02 2 606 58 58 HIS HB3 H 3.31 0.02 2 607 58 58 HIS HD2 H 7.08 0.02 1 608 58 58 HIS CA C 56.2 0.2 1 609 58 58 HIS CB C 27.3 0.2 1 610 58 58 HIS CD2 C 120.1 0.2 1 611 59 59 PHE H H 7.71 0.02 1 612 59 59 PHE HB2 H 3.16 0.02 2 613 59 59 PHE HB3 H 2.74 0.02 2 614 59 59 PHE HD1 H 7.20 0.02 3 615 59 59 PHE HD2 H 7.20 0.02 3 616 59 59 PHE C C 175.5 0.2 1 617 59 59 PHE CA C 57.2 0.2 1 618 59 59 PHE CB C 39.3 0.02 1 619 59 59 PHE CD1 C 131.5 0.2 3 620 59 59 PHE CD2 C 131.5 0.2 3 621 59 59 PHE N N 120.4 0.2 1 622 60 60 ASP H H 8.18 0.02 1 623 60 60 ASP HA H 4.49 0.02 1 624 60 60 ASP HB2 H 2.62 0.02 2 625 60 60 ASP HB3 H 2.46 0.02 2 626 60 60 ASP CA C 54.3 0.2 1 627 60 60 ASP CB C 41.1 0.2 1 628 60 60 ASP N N 120.8 0.2 1 629 61 61 HIS H H 8.55 0.02 1 630 61 61 HIS HA H 4.39 0.02 1 631 61 61 HIS HB2 H 3.15 0.02 2 632 61 61 HIS HB3 H 3.07 0.02 2 633 61 61 HIS HD2 H 7.12 0.02 1 634 61 61 HIS CA C 56.7 0.2 1 635 61 61 HIS CB C 28.8 0.2 1 636 61 61 HIS CD2 C 120.3 0.2 1 637 61 61 HIS N N 118.3 0.2 1 638 62 62 ILE HA H 4.01 0.02 1 639 62 62 ILE HB H 1.57 0.02 1 640 62 62 ILE HG12 H 1.50 0.02 2 641 62 62 ILE HG13 H 0.87 0.02 2 642 62 62 ILE HG2 H 0.67 0.02 1 643 62 62 ILE HD1 H 0.69 0.02 1 644 62 62 ILE C C 173.8 0.2 1 645 62 62 ILE CA C 66.5 0.2 1 646 62 62 ILE CB C 40.1 0.2 1 647 62 62 ILE CG1 C 26.8 0.2 1 648 62 62 ILE CG2 C 17.6 0.2 1 649 62 62 ILE CD1 C 12.7 0.2 1 650 63 63 ASP H H 8.36 0.02 1 651 63 63 ASP HA H 4.60 0.02 1 652 63 63 ASP HB2 H 2.94 0.02 2 653 63 63 ASP HB3 H 2.40 0.02 2 654 63 63 ASP CA C 52.8 0.2 1 655 63 63 ASP CB C 40.5 0.2 1 656 63 63 ASP N N 125.1 0.2 1 657 64 64 ILE HA H 3.67 0.02 1 658 64 64 ILE HB H 1.95 0.02 1 659 64 64 ILE HG12 H 1.52 0.02 2 660 64 64 ILE HG13 H 1.32 0.02 2 661 64 64 ILE HG2 H 0.84 0.02 1 662 64 64 ILE HD1 H 0.66 0.02 1 663 64 64 ILE C C 177.0 0.2 1 664 64 64 ILE CA C 62.1 0.2 1 665 64 64 ILE CB C 36.6 0.2 1 666 64 64 ILE CG1 C 27.5 0.2 1 667 64 64 ILE CG2 C 17.9 0.2 1 668 64 64 ILE CD1 C 10.8 0.2 1 669 65 65 GLY H H 8.44 0.02 1 670 65 65 GLY HA2 H 3.95 0.02 2 671 65 65 GLY HA3 H 3.72 0.02 2 672 65 65 GLY C C 177.0 0.2 1 673 65 65 GLY CA C 47.3 0.2 1 674 65 65 GLY N N 107.6 0.2 1 675 66 66 VAL H H 7.55 0.02 1 676 66 66 VAL HA H 3.76 0.02 1 677 66 66 VAL HB H 2.01 0.02 1 678 66 66 VAL HG1 H 0.99 0.02 2 679 66 66 VAL HG2 H 0.99 0.02 2 680 66 66 VAL C C 178.5 0.2 1 681 66 66 VAL CA C 65.6 0.2 1 682 66 66 VAL CB C 32.0 0.2 1 683 66 66 VAL CG1 C 22.6 0.2 2 684 66 66 VAL CG2 C 22.6 0.2 2 685 66 66 VAL N N 121.8 0.2 1 686 67 67 LEU H H 7.65 0.02 1 687 67 67 LEU HA H 4.07 0.02 1 688 67 67 LEU HB2 H 1.78 0.02 2 689 67 67 LEU HB3 H 1.39 0.02 2 690 67 67 LEU HG H 0.77 0.02 1 691 67 67 LEU HD1 H 0.81 0.02 2 692 67 67 LEU HD2 H 0.77 0.02 2 693 67 67 LEU C C 179.0 0.2 1 694 67 67 LEU CA C 57.6 0.2 1 695 67 67 LEU CB C 42.3 0.2 1 696 67 67 LEU CG C 26.1 0.2 1 697 67 67 LEU CD1 C 25.0 0.2 2 698 67 67 LEU CD2 C 23.6 0.2 2 699 67 67 LEU N N 120.9 0.2 1 700 68 68 ILE H H 8.58 0.02 1 701 68 68 ILE HA H 3.71 0.02 1 702 68 68 ILE HB H 1.96 0.02 1 703 68 68 ILE HG12 H 1.78 0.02 2 704 68 68 ILE HG13 H 1.06 0.02 2 705 68 68 ILE HG2 H 0.88 0.02 1 706 68 68 ILE HD1 H 0.76 0.02 1 707 68 68 ILE C C 179.5 0.2 1 708 68 68 ILE CA C 65.2 0.2 1 709 68 68 ILE CB C 37.5 0.2 1 710 68 68 ILE CG1 C 29.8 0.2 1 711 68 68 ILE CG2 C 17.1 0.2 1 712 68 68 ILE CD1 C 13.1 0.2 1 713 68 68 ILE N N 118.9 0.2 1 714 69 69 THR H H 7.84 0.02 1 715 69 69 THR HA H 3.94 0.02 1 716 69 69 THR HB H 4.31 0.02 1 717 69 69 THR HG2 H 1.24 0.02 1 718 69 69 THR C C 176.2 0.2 1 719 69 69 THR CA C 66.6 0.2 1 720 69 69 THR CB C 68.5 0.2 1 721 69 69 THR CG2 C 22.0 0.2 1 722 69 69 THR N N 118.1 0.2 1 723 70 70 GLN H H 8.10 0.02 1 724 70 70 GLN HA H 4.11 0.02 1 725 70 70 GLN HB2 H 2.22 0.02 2 726 70 70 GLN HB3 H 2.11 0.02 2 727 70 70 GLN HG2 H 2.54 0.02 2 728 70 70 GLN HG3 H 2.35 0.02 2 729 70 70 GLN HE21 H 7.41 0.02 2 730 70 70 GLN HE22 H 6.59 0.02 2 731 70 70 GLN C C 178.1 0.2 1 732 70 70 GLN CA C 59.1 0.2 1 733 70 70 GLN CB C 28.3 0.2 1 734 70 70 GLN CG C 34.0 0.2 1 735 70 70 GLN N N 121.6 0.2 1 736 70 70 GLN NE2 N 110.0 0.2 1 737 71 71 MET H H 8.35 0.02 1 738 71 71 MET HA H 4.01 0.02 1 739 71 71 MET HB2 H 2.37 0.02 2 740 71 71 MET HB3 H 2.10 0.02 2 741 71 71 MET HG2 H 2.61 0.02 2 742 71 71 MET HG3 H 2.45 0.02 2 743 71 71 MET HE H 2.06 0.02 1 744 71 71 MET C C 176.3 0.2 1 745 71 71 MET CA C 58.1 0.2 1 746 71 71 MET CB C 33.6 0.2 1 747 71 71 MET CG C 31.7 0.2 1 748 71 71 MET CE C 17.0 0.2 1 749 71 71 MET N N 118.7 0.2 1 750 72 72 THR H H 7.84 0.02 1 751 72 72 THR HA H 3.94 0.02 1 752 72 72 THR HB H 4.34 0.02 1 753 72 72 THR HG2 H 1.26 0.02 1 754 72 72 THR C C 175.8 0.2 1 755 72 72 THR CA C 65.3 0.2 1 756 72 72 THR CB C 69.1 0.2 1 757 72 72 THR CG2 C 21.4 0.2 1 758 72 72 THR N N 111.6 0.2 1 759 73 73 ASP H H 7.84 0.02 1 760 73 73 ASP HA H 4.53 0.02 1 761 73 73 ASP HB2 H 2.69 0.02 2 762 73 73 ASP HB3 H 2.69 0.02 2 763 73 73 ASP C C 176.6 0.2 1 764 73 73 ASP CA C 56.2 0.2 1 765 73 73 ASP CB C 41.4 0.2 1 766 73 73 ASP N N 121.1 0.2 1 767 74 74 GLU H H 7.98 0.02 1 768 74 74 GLU HA H 4.34 0.02 1 769 74 74 GLU HG2 H 2.14 0.02 2 770 74 74 GLU HG3 H 2.09 0.02 2 771 74 74 GLU C C 173.8 0.2 1 772 74 74 GLU CA C 55.5 0.2 1 773 74 74 GLU CB C 30.6 0.2 1 774 74 74 GLU CG C 36.1 0.2 1 775 74 74 GLU N N 121.1 0.2 1 776 75 75 MET H H 8.38 0.02 1 777 75 75 MET HA H 4.71 0.02 1 778 75 75 MET HB2 H 2.06 0.02 2 779 75 75 MET HB3 H 1.99 0.02 2 780 75 75 MET HG2 H 2.75 0.02 2 781 75 75 MET HG3 H 2.71 0.02 2 782 75 75 MET HE H 2.13 0.02 1 783 75 75 MET CA C 53.8 0.2 1 784 75 75 MET CB C 31.7 0.2 1 785 75 75 MET CG C 32.0 0.2 1 786 75 75 MET CE C 16.7 0.2 1 787 75 75 MET N N 125.8 0.2 1 788 76 76 PRO HA H 4.51 0.02 1 789 76 76 PRO HB2 H 2.31 0.02 2 790 76 76 PRO HB3 H 1.82 0.02 2 791 76 76 PRO HG2 H 1.91 0.02 2 792 76 76 PRO HG3 H 1.82 0.02 2 793 76 76 PRO HD2 H 3.97 0.02 2 794 76 76 PRO HD3 H 3.66 0.02 2 795 76 76 PRO C C 175.7 0.2 1 796 76 76 PRO CA C 62.0 0.2 1 797 76 76 PRO CB C 31.8 0.2 1 798 76 76 PRO CG C 27.5 0.2 1 799 76 76 PRO CD C 50.2 0.2 1 800 77 77 ARG H H 8.94 0.02 1 801 77 77 ARG HA H 4.27 0.02 1 802 77 77 ARG HB2 H 2.18 0.02 2 803 77 77 ARG HB3 H 1.88 0.02 2 804 77 77 ARG HD2 H 3.30 0.02 2 805 77 77 ARG HD3 H 3.30 0.02 2 806 77 77 ARG CA C 55.8 0.2 1 807 77 77 ARG CB C 30.7 0.2 1 808 77 77 ARG CG C 27.7 0.2 1 809 77 77 ARG CD C 43.4 0.2 1 810 77 77 ARG N N 119.7 0.2 1 811 78 78 GLU H H 9.17 0.02 1 812 78 78 GLU HA H 3.96 0.02 1 813 78 78 GLU HB2 H 2.10 0.02 2 814 78 78 GLU HB3 H 2.10 0.02 2 815 78 78 GLU HG2 H 2.37 0.02 2 816 78 78 GLU HG3 H 2.37 0.02 2 817 78 78 GLU C C 179.0 0.2 1 818 78 78 GLU CA C 59.8 0.2 1 819 78 78 GLU CB C 29.0 0.2 1 820 78 78 GLU CG C 35.9 0.2 1 821 78 78 GLU N N 124.7 0.2 1 822 79 79 GLU H H 9.66 0.02 1 823 79 79 GLU HA H 4.12 0.02 1 824 79 79 GLU HB2 H 1.99 0.02 2 825 79 79 GLU HB3 H 1.99 0.02 2 826 79 79 GLU HG2 H 2.32 0.02 2 827 79 79 GLU HG3 H 2.32 0.02 2 828 79 79 GLU C C 179.1 0.2 1 829 79 79 GLU CA C 59.7 0.2 1 830 79 79 GLU CB C 29.0 0.2 1 831 79 79 GLU CG C 36.3 0.2 1 832 79 79 GLU N N 116.8 0.2 1 833 80 80 ASP H H 7.31 0.02 1 834 80 80 ASP HA H 4.69 0.02 1 835 80 80 ASP HB2 H 2.83 0.02 2 836 80 80 ASP HB3 H 2.67 0.02 2 837 80 80 ASP C C 177.3 0.2 1 838 80 80 ASP CA C 57.4 0.2 1 839 80 80 ASP CB C 41.6 0.2 1 840 80 80 ASP N N 120.0 0.2 1 841 81 81 ILE H H 7.61 0.02 1 842 81 81 ILE HA H 3.49 0.02 1 843 81 81 ILE HB H 1.94 0.02 1 844 81 81 ILE HG12 H 1.67 0.02 2 845 81 81 ILE HG13 H 0.93 0.02 2 846 81 81 ILE HG2 H 0.97 0.02 1 847 81 81 ILE HD1 H 0.80 0.02 1 848 81 81 ILE CA C 66.3 0.2 1 849 81 81 ILE CB C 38.3 0.2 1 850 81 81 ILE CG1 C 29.0 0.2 1 851 81 81 ILE CG2 C 17.5 0.2 1 852 81 81 ILE CD1 C 14.1 0.2 1 853 81 81 ILE N N 120.1 0.2 1 854 82 82 GLU H H 8.55 0.02 1 855 82 82 GLU HA H 4.28 0.02 1 856 82 82 GLU HB2 H 2.09 0.02 2 857 82 82 GLU HB3 H 1.91 0.02 2 858 82 82 GLU HG2 H 2.42 0.02 2 859 82 82 GLU HG3 H 2.25 0.02 2 860 82 82 GLU C C 177.8 0.2 1 861 82 82 GLU CA C 58.0 0.2 1 862 82 82 GLU CB C 28.8 0.2 1 863 82 82 GLU CG C 35.0 0.2 1 864 82 82 GLU N N 118.1 0.2 1 865 83 83 ARG H H 7.59 0.02 1 866 83 83 ARG HA H 4.03 0.02 1 867 83 83 ARG HB2 H 2.21 0.02 2 868 83 83 ARG HB3 H 1.98 0.02 2 869 83 83 ARG HG2 H 1.67 0.02 2 870 83 83 ARG HG3 H 1.55 0.02 2 871 83 83 ARG HD2 H 3.44 0.02 2 872 83 83 ARG HD3 H 3.22 0.02 2 873 83 83 ARG HE H 7.46 0.02 1 874 83 83 ARG C C 179.4 0.2 1 875 83 83 ARG CA C 59.9 0.2 1 876 83 83 ARG CB C 29.6 0.2 1 877 83 83 ARG CG C 27.2 0.2 1 878 83 83 ARG CD C 42.7 0.2 1 879 83 83 ARG N N 119.9 0.2 1 880 83 83 ARG NE N 81.7 0.2 1 881 84 84 VAL H H 7.55 0.02 1 882 84 84 VAL HA H 3.75 0.02 1 883 84 84 VAL HB H 2.14 0.02 1 884 84 84 VAL HG1 H 1.13 0.02 2 885 84 84 VAL HG2 H 1.10 0.02 2 886 84 84 VAL C C 177.4 0.2 1 887 84 84 VAL CA C 66.9 0.2 1 888 84 84 VAL CB C 31.9 0.2 1 889 84 84 VAL CG1 C 21.4 0.2 2 890 84 84 VAL CG2 C 23.1 0.2 2 891 84 84 VAL N N 120.4 0.2 1 892 85 85 ARG H H 9.09 0.02 1 893 85 85 ARG HA H 4.01 0.02 1 894 85 85 ARG HB2 H 2.04 0.02 2 895 85 85 ARG HB3 H 2.04 0.02 2 896 85 85 ARG HG2 H 1.62 0.02 2 897 85 85 ARG HG3 H 1.42 0.02 2 898 85 85 ARG HD2 H 3.00 0.02 2 899 85 85 ARG HD3 H 2.90 0.02 2 900 85 85 ARG HE H 7.95 0.02 1 901 85 85 ARG C C 178.1 0.2 1 902 85 85 ARG CA C 60.9 0.2 1 903 85 85 ARG CB C 30.2 0.2 1 904 85 85 ARG CG C 26.6 0.2 1 905 85 85 ARG CD C 42.4 0.2 1 906 85 85 ARG N N 121.6 0.2 1 907 85 85 ARG NE N 82.1 0.2 1 908 86 86 ARG H H 8.66 0.02 1 909 86 86 ARG HA H 3.88 0.02 1 910 86 86 ARG HB2 H 1.85 0.02 2 911 86 86 ARG HB3 H 1.85 0.02 2 912 86 86 ARG HG2 H 1.88 0.02 2 913 86 86 ARG HG3 H 1.62 0.02 2 914 86 86 ARG HD2 H 3.17 0.02 2 915 86 86 ARG HD3 H 3.17 0.02 2 916 86 86 ARG C C 179.0 0.2 1 917 86 86 ARG CA C 59.4 0.2 1 918 86 86 ARG CB C 30.4 0.2 1 919 86 86 ARG CG C 27.9 0.2 1 920 86 86 ARG CD C 43.7 0.2 1 921 86 86 ARG N N 115.6 0.2 1 922 87 87 HIS H H 7.64 0.02 1 923 87 87 HIS HA H 4.36 0.02 1 924 87 87 HIS HB2 H 3.37 0.02 2 925 87 87 HIS HB3 H 3.18 0.02 2 926 87 87 HIS HD2 H 6.14 0.02 1 927 87 87 HIS C C 178.4 0.2 1 928 87 87 HIS CA C 59.6 0.2 1 929 87 87 HIS CB C 30.7 0.2 1 930 87 87 HIS CD2 C 117.0 0.2 1 931 87 87 HIS N N 118.0 0.2 1 932 88 88 LEU H H 8.65 0.02 1 933 88 88 LEU HA H 3.58 0.02 1 934 88 88 LEU HB2 H 2.14 0.02 2 935 88 88 LEU HB3 H 1.42 0.02 2 936 88 88 LEU HG H 0.56 0.02 1 937 88 88 LEU HD1 H 0.16 0.02 1 938 88 88 LEU HD2 H 0.16 0.02 1 939 88 88 LEU C C 180.0 0.2 1 940 88 88 LEU CA C 57.2 0.2 1 941 88 88 LEU CB C 42.6 0.2 1 942 88 88 LEU CG C 26.3 0.2 1 943 88 88 LEU CD1 C 22.7 0.2 2 944 88 88 LEU CD2 C 22.7 0.2 2 945 88 88 LEU N N 119.6 0.2 1 946 89 89 ALA H H 8.87 0.02 1 947 89 89 ALA HA H 5.36 0.02 1 948 89 89 ALA HB H 1.61 0.02 1 949 89 89 ALA C C 180.4 0.2 1 950 89 89 ALA CA C 53.6 0.2 1 951 89 89 ALA CB C 18.1 0.2 1 952 89 89 ALA N N 118.5 0.2 1 953 90 90 LEU H H 7.39 0.02 1 954 90 90 LEU HA H 4.21 0.02 1 955 90 90 LEU HB2 H 1.88 0.02 2 956 90 90 LEU HB3 H 1.46 0.02 2 957 90 90 LEU HG H 0.98 0.02 1 958 90 90 LEU HD1 H 0.92 0.02 2 959 90 90 LEU HD2 H 0.92 0.02 2 960 90 90 LEU C C 179.1 0.2 1 961 90 90 LEU CA C 57.5 0.2 1 962 90 90 LEU CB C 41.7 0.2 1 963 90 90 LEU CG C 25.4 0.2 1 964 90 90 LEU CD1 C 22.5 0.2 2 965 90 90 LEU CD2 C 22.5 0.2 2 966 90 90 LEU N N 119.4 0.2 1 967 91 91 GLN H H 7.81 0.02 1 968 91 91 GLN HA H 4.70 0.02 1 969 91 91 GLN HB2 H 2.65 0.02 2 970 91 91 GLN HB3 H 2.14 0.02 2 971 91 91 GLN HG2 H 2.28 0.02 2 972 91 91 GLN HG3 H 2.03 0.02 2 973 91 91 GLN HE21 H 7.61 0.02 2 974 91 91 GLN HE22 H 6.62 0.02 2 975 91 91 GLN C C 175.8 0.2 1 976 91 91 GLN CA C 54.5 0.2 1 977 91 91 GLN CB C 28.1 0.2 1 978 91 91 GLN CG C 33.5 0.2 1 979 91 91 GLN N N 114.5 0.2 1 980 91 91 GLN NE2 N 111.3 0.2 1 981 92 92 GLY H H 7.71 0.02 1 982 92 92 GLY HA2 H 4.49 0.02 2 983 92 92 GLY HA3 H 3.84 0.02 2 984 92 92 GLY C C 172.1 0.2 1 985 92 92 GLY CA C 44.0 0.2 1 986 92 92 GLY N N 107.9 0.2 1 987 93 93 TRP H H 8.45 0.02 1 988 93 93 TRP HB2 H 3.35 0.02 2 989 93 93 TRP HB3 H 3.06 0.02 2 990 93 93 TRP HD1 H 7.04 0.02 1 991 93 93 TRP HE1 H 10.36 0.02 1 992 93 93 TRP HE3 H 7.30 0.02 1 993 93 93 TRP HZ2 H 7.64 0.02 1 994 93 93 TRP HZ3 H 7.63 0.02 1 995 93 93 TRP HH2 H 7.30 0.02 1 996 93 93 TRP CA C 56.0 0.2 1 997 93 93 TRP CB C 29.2 0.2 1 998 93 93 TRP CD1 C 127.9 0.2 1 999 93 93 TRP CE3 C 124.2 0.2 1 1000 93 93 TRP CZ2 C 115.7 0.2 1 1001 93 93 TRP CZ3 C 122.1 0.2 1 1002 93 93 TRP CH2 C 124.2 0.2 1 1003 93 93 TRP N N 114.2 0.2 1 1004 93 93 TRP NE1 N 130.3 0.2 1 1005 94 94 PRO HA H 4.46 0.02 1 1006 94 94 PRO HB2 H 1.71 0.02 2 1007 94 94 PRO HB3 H 1.38 0.02 2 1008 94 94 PRO HG2 H 0.99 0.02 2 1009 94 94 PRO HG3 H 0.16 0.02 2 1010 94 94 PRO HD2 H 2.19 0.02 2 1011 94 94 PRO HD3 H 0.70 0.02 2 1012 94 94 PRO CA C 62.8 0.2 1 1013 94 94 PRO CB C 31.6 0.2 1 1014 94 94 PRO CG C 25.6 0.2 1 1015 94 94 PRO CD C 47.3 0.2 1 1016 95 95 LEU HA H 3.50 0.02 1 1017 95 95 LEU HB2 H 0.95 0.02 2 1018 95 95 LEU HB3 H 0.33 0.02 2 1019 95 95 LEU HG H 1.25 0.02 1 1020 95 95 LEU HD1 H 0.77 0.02 2 1021 95 95 LEU HD2 H 0.77 0.02 2 1022 95 95 LEU C C 175.0 0.2 1 1023 95 95 LEU CA C 56.1 0.2 1 1024 95 95 LEU CB C 42.1 0.2 1 1025 95 95 LEU CG C 26.8 0.2 1 1026 95 95 LEU CD1 C 24.5 0.2 2 1027 95 95 LEU CD2 C 24.5 0.2 2 1028 96 96 ASP H H 7.23 0.02 1 1029 96 96 ASP HA H 4.95 0.02 1 1030 96 96 ASP HB2 H 3.09 0.02 2 1031 96 96 ASP HB3 H 2.66 0.02 2 1032 96 96 ASP C C 175.8 0.2 1 1033 96 96 ASP CA C 54.0 0.2 1 1034 96 96 ASP CB C 41.9 0.2 1 1035 96 96 ASP N N 114.0 0.2 1 1036 97 97 ASP H H 7.42 0.02 1 1037 97 97 ASP HA H 4.61 0.02 1 1038 97 97 ASP HB2 H 2.73 0.02 2 1039 97 97 ASP HB3 H 2.73 0.02 2 1040 97 97 ASP CA C 53.5 0.2 1 1041 97 97 ASP CB C 38.7 0.2 1 1042 97 97 ASP N N 123.2 0.2 1 1043 98 98 PRO HA H 4.29 0.02 1 1044 98 98 PRO HB2 H 2.22 0.02 2 1045 98 98 PRO HB3 H 1.84 0.02 2 1046 98 98 PRO HG2 H 2.02 0.02 2 1047 98 98 PRO HG3 H 2.02 0.02 2 1048 98 98 PRO HD2 H 3.80 0.02 2 1049 98 98 PRO HD3 H 3.57 0.02 2 1050 98 98 PRO C C 177.5 0.2 1 1051 98 98 PRO CA C 62.7 0.2 1 1052 98 98 PRO CB C 31.9 0.2 1 1053 98 98 PRO CG C 27.6 0.2 1 1054 98 98 PRO CD C 50.1 0.2 1 1055 99 99 ARG H H 8.39 0.02 1 1056 99 99 ARG HA H 3.71 0.02 1 1057 99 99 ARG HB2 H 1.55 0.02 2 1058 99 99 ARG HB3 H 1.32 0.02 2 1059 99 99 ARG HG2 H 1.16 0.02 2 1060 99 99 ARG HG3 H 0.62 0.02 2 1061 99 99 ARG HD2 H 2.62 0.02 2 1062 99 99 ARG HD3 H 2.62 0.02 2 1063 99 99 ARG HE H 7.81 0.02 1 1064 99 99 ARG C C 176.5 0.2 1 1065 99 99 ARG CA C 56.1 0.2 1 1066 99 99 ARG CB C 30.5 0.2 1 1067 99 99 ARG CG C 27.3 0.2 1 1068 99 99 ARG CD C 42.7 0.2 1 1069 99 99 ARG N N 121.3 0.2 1 1070 99 99 ARG NE N 85.5 0.2 1 1071 100 100 ASP H H 8.26 0.02 1 1072 100 100 ASP HA H 4.50 0.02 1 1073 100 100 ASP HB2 H 2.64 0.02 2 1074 100 100 ASP HB3 H 2.64 0.02 2 1075 100 100 ASP C C 177.0 0.2 1 1076 100 100 ASP CA C 54.7 0.2 1 1077 100 100 ASP CB C 40.9 0.2 1 1078 100 100 ASP N N 119.6 0.2 1 1079 101 101 GLY H H 8.45 0.02 1 1080 101 101 GLY HA2 H 3.98 0.02 2 1081 101 101 GLY HA3 H 3.91 0.02 2 1082 101 101 GLY CA C 45.4 0.2 1 1083 101 101 GLY N N 109.3 0.2 1 1084 102 102 GLU H H 8.14 0.02 1 1085 102 102 GLU HA H 4.31 0.02 1 1086 102 102 GLU HB2 H 2.03 0.02 2 1087 102 102 GLU HB3 H 1.89 0.02 2 1088 102 102 GLU HG2 H 2.17 0.02 2 1089 102 102 GLU HG3 H 2.17 0.02 2 1090 102 102 GLU CA C 56.0 0.2 1 1091 102 102 GLU CB C 30.5 0.2 1 1092 102 102 GLU CG C 36.4 0.2 1 1093 102 102 GLU N N 119.8 0.2 1 1094 103 103 GLU H H 8.58 0.02 1 1095 103 103 GLU HA H 4.56 0.02 1 1096 103 103 GLU HB2 H 2.03 0.02 2 1097 103 103 GLU HB3 H 1.87 0.02 2 1098 103 103 GLU HG2 H 2.28 0.02 2 1099 103 103 GLU HG3 H 2.28 0.02 2 1100 103 103 GLU CA C 54.3 0.2 1 1101 103 103 GLU CB C 29.6 0.2 1 1102 103 103 GLU CG C 35.9 0.2 1 1103 103 103 GLU N N 123.0 0.2 1 1104 104 104 PRO HA H 4.48 0.02 1 1105 104 104 PRO HB2 H 2.27 0.02 2 1106 104 104 PRO HB3 H 1.92 0.02 2 1107 104 104 PRO HG2 H 2.03 0.02 2 1108 104 104 PRO HG3 H 1.93 0.02 2 1109 104 104 PRO HD2 H 3.78 0.02 2 1110 104 104 PRO HD3 H 3.70 0.02 2 1111 104 104 PRO C C 176.8 0.2 1 1112 104 104 PRO CA C 63.4 0.2 1 1113 104 104 PRO CB C 32.1 0.2 1 1114 104 104 PRO CD C 50.6 0.2 1 1115 105 105 ASP H H 8.50 0.02 1 1116 105 105 ASP HA H 4.58 0.02 1 1117 105 105 ASP C C 177.1 0.2 1 1118 105 105 ASP CA C 54.3 0.2 1 1119 105 105 ASP CB C 41.4 0.2 1 1120 105 105 ASP N N 120.4 0.2 1 1121 106 106 GLY H H 8.36 0.02 1 1122 106 106 GLY HA2 H 3.95 0.02 2 1123 106 106 GLY HA3 H 3.95 0.02 2 1124 106 106 GLY C C 174.6 0.2 1 1125 106 106 GLY CA C 45.4 0.2 1 1126 106 106 GLY N N 109.3 0.2 1 1127 107 107 GLU H H 8.41 0.02 1 1128 107 107 GLU HA H 4.34 0.02 1 1129 107 107 GLU HB2 H 2.09 0.02 2 1130 107 107 GLU HB3 H 1.94 0.02 2 1131 107 107 GLU HG2 H 2.25 0.02 2 1132 107 107 GLU HG3 H 2.25 0.02 2 1133 107 107 GLU C C 177.1 0.2 1 1134 107 107 GLU CA C 56.5 0.2 1 1135 107 107 GLU CB C 30.2 0.2 1 1136 107 107 GLU CG C 36.1 0.2 1 1137 107 107 GLU N N 120.4 0.2 1 1138 108 108 SER H H 8.46 0.02 1 1139 108 108 SER HA H 4.45 0.02 1 1140 108 108 SER HB2 H 3.92 0.02 2 1141 108 108 SER HB3 H 3.92 0.02 2 1142 108 108 SER C C 175.3 0.2 1 1143 108 108 SER CA C 58.7 0.2 1 1144 108 108 SER CB C 63.8 0.2 1 1145 108 108 SER N N 116.6 0.2 1 1146 109 109 GLY H H 8.50 0.02 1 1147 109 109 GLY HA2 H 4.01 0.02 2 1148 109 109 GLY HA3 H 3.99 0.02 2 1149 109 109 GLY C C 174.5 0.2 1 1150 109 109 GLY CA C 45.3 0.2 1 1151 109 109 GLY N N 110.8 0.2 1 1152 110 110 GLY H H 8.14 0.02 1 1153 110 110 GLY HA2 H 4.13 0.02 2 1154 110 110 GLY HA3 H 3.86 0.02 2 1155 110 110 GLY CA C 44.4 0.2 1 1156 110 110 GLY N N 108.8 0.2 1 1157 111 111 PRO HA H 4.61 0.02 1 1158 111 111 PRO HB2 H 2.38 0.02 2 1159 111 111 PRO HB3 H 2.16 0.02 2 1160 111 111 PRO HG2 H 1.94 0.02 2 1161 111 111 PRO HG3 H 1.94 0.02 2 1162 111 111 PRO HD2 H 3.57 0.02 2 1163 111 111 PRO HD3 H 3.57 0.02 2 1164 111 111 PRO C C 176.0 0.2 1 1165 111 111 PRO CA C 62.6 0.2 1 1166 111 111 PRO CB C 34.6 0.2 1 1167 111 111 PRO CG C 24.7 0.2 1 1168 111 111 PRO CD C 50.1 0.2 1 1169 112 112 ARG H H 8.36 0.02 1 1170 112 112 ARG HA H 4.18 0.02 1 1171 112 112 ARG HB2 H 1.86 0.02 2 1172 112 112 ARG HB3 H 1.71 0.02 2 1173 112 112 ARG CA C 57.3 0.2 1 1174 112 112 ARG CB C 31.3 0.2 1 1175 112 112 ARG N N 127.0 0.2 1 stop_ save_