data_16029 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of ubiquitin-like domain of Arabidopsis thaliana protein At2g32350. Northeast Structural Genomics Consortium target AR3433A ; _BMRB_accession_number 16029 _BMRB_flat_file_name bmr16029.str _Entry_type original _Submission_date 2008-11-11 _Accession_date 2008-11-11 _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 Eletsky Alexander . . 2 Mills Jeffrey L. . 3 Sukumaran Dinesh . . 4 Hua Jia . . 5 Shastry Ritu . . 6 Jiang Mei . . 7 Ciccosanti Colleen . . 8 Xiao Rong . . 9 Liu Jinfeng . . 10 Everret John K. . 11 Swapna G.V.T. . . 12 Acton Thomas B. . 13 Rost Burkhard . . 14 Montelione Gaetano T. . 15 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 517 "13C chemical shifts" 381 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-03-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of ubiquitin-like domain of Arabidopsis thaliana protein At2g32350.' _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 Eletsky Alexander . . 2 Mills Jeffrey L. . 3 Sukumaran Dinesh . . 4 Hua Jia . . 5 Shastry Ritu . . 6 Jiang Mei . . 7 Ciccosanti Colleen . . 8 Xiao Rong . . 9 Liu Jinfeng . . 10 Everret John K. . 11 Swapna G.V.T. . . 12 Acton Thomas B. . 13 Rost Burkhard . . 14 Montelione Gaetano T. . 15 Szyperski Thomas . . stop_ _Journal_abbreviation 'Proteins: Struct. Funct. Genet.' _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 At2g32350 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ar3433a_protein $ar3433a_protein 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_ar3433a_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ar3433a_protein _Molecular_mass 11005.629 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; MGHHHHHHSHAAVRKIHVTV KFPSKQFTVEVDRTETVSSL KDKIHIVENTPIKRMQLYYS GIELADDYRNLNEYGITEFS EIVVFLKSINRAKD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 SER 10 HIS 11 ALA 12 ALA 13 VAL 14 ARG 15 LYS 16 ILE 17 HIS 18 VAL 19 THR 20 VAL 21 LYS 22 PHE 23 PRO 24 SER 25 LYS 26 GLN 27 PHE 28 THR 29 VAL 30 GLU 31 VAL 32 ASP 33 ARG 34 THR 35 GLU 36 THR 37 VAL 38 SER 39 SER 40 LEU 41 LYS 42 ASP 43 LYS 44 ILE 45 HIS 46 ILE 47 VAL 48 GLU 49 ASN 50 THR 51 PRO 52 ILE 53 LYS 54 ARG 55 MET 56 GLN 57 LEU 58 TYR 59 TYR 60 SER 61 GLY 62 ILE 63 GLU 64 LEU 65 ALA 66 ASP 67 ASP 68 TYR 69 ARG 70 ASN 71 LEU 72 ASN 73 GLU 74 TYR 75 GLY 76 ILE 77 THR 78 GLU 79 PHE 80 SER 81 GLU 82 ILE 83 VAL 84 VAL 85 PHE 86 LEU 87 LYS 88 SER 89 ILE 90 ASN 91 ARG 92 ALA 93 LYS 94 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2KAN "Solution Nmr Structure Of Ubiquitin-Like Domain Of Arabidopsis Thaliana Protein At2g32350. Northeast Structural Genomics Consor" 100.00 94 100.00 100.00 4.92e-61 PDB 2N4F "Ec-nmr Structure Of Arabidopsis Thaliana At2g32350 Determined By Combining Evolutionary Couplings (ec) And Sparse Nmr Data. Nor" 100.00 94 100.00 100.00 4.92e-61 GB AAC69943 "hypothetical protein [Arabidopsis thaliana]" 90.43 233 100.00 100.00 6.02e-52 GB AEC08672 "ubiquitin-like domain-containing protein [Arabidopsis thaliana]" 90.43 242 100.00 100.00 6.04e-52 REF NP_180794 "ubiquitin-like superfamily protein [Arabidopsis thaliana]" 90.43 242 100.00 100.00 6.04e-52 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $ar3433a_protein 'thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana At2g32350 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 $ar3433a_protein 'recombinant technology' . Escherichia coli 'BL21(DE3)+ Magic' 'pET 14-15C' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ar3433a_protein 1.09 mM '[U-100% 13C; U-100% 15N]' DSS 50 uM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' MES 20 mM 'natural abundance' 'calcium cloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'protease inhibitors' 1 X 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_NC5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ar3433a_protein 1.15 mM '[U-5% 13C; U-100% 15N]' DSS 50 uM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' MES 20 mM 'natural abundance' 'calcium cloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'protease inhibitors' 1 X 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.1B loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_PROSA _Saveframe_category software _Name PROSA _Version 6.0.2 loop_ _Vendor _Address _Electronic_address Guntert . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 1.15.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 2003.027.13.05 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'structure solution' 'structure validation' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 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 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC save_ save_2D_1H-13C_HSQC_(ali)_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (ali)' _Sample_label $NC save_ save_2D_1H-13C_CT-HSQC_(ali)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CT-HSQC (ali)' _Sample_label $NC save_ save_2D_1H-13C_HSQC_(aro)_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (aro)' _Sample_label $NC save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC save_ save_3D_HCCH-COSY_(ali)_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY (ali)' _Sample_label $NC save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $NC save_ save_(4,3)D_GFT_HCCH-COSY_(aro)_11 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT HCCH-COSY (aro)' _Sample_label $NC save_ save_3D_HCCH-COSY_(aro)_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY (aro)' _Sample_label $NC save_ save_3D_1H-15N,13Cali,13Caro_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N,13Cali,13Caro NOESY' _Sample_label $NC save_ save_2D_1H-15N_LR-HSQC_(His)_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N LR-HSQC (His)' _Sample_label $NC save_ save_2D_1H-13C_CT-HSQC_(ali)_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CT-HSQC (ali)' _Sample_label $NC5 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' 215 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . 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 HNCO' '3D 1H-15N,13Cali,13Caro NOESY' '2D 1H-15N LR-HSQC (His)' stop_ loop_ _Sample_label $NC stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ar3433a_protein _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 11 11 ALA HA H 4.252 0.020 1 2 11 11 ALA HB H 1.370 0.020 1 3 11 11 ALA CA C 52.471 0.400 1 4 11 11 ALA CB C 19.020 0.400 1 5 12 12 ALA H H 8.179 0.020 1 6 12 12 ALA HA H 4.291 0.020 1 7 12 12 ALA HB H 1.364 0.020 1 8 12 12 ALA C C 177.662 0.400 1 9 12 12 ALA CA C 52.444 0.400 1 10 12 12 ALA CB C 18.943 0.400 1 11 12 12 ALA N N 123.114 0.400 1 12 13 13 VAL H H 8.006 0.020 1 13 13 13 VAL HA H 4.100 0.020 1 14 13 13 VAL HB H 2.077 0.020 1 15 13 13 VAL HG1 H 0.935 0.020 2 16 13 13 VAL HG2 H 0.935 0.020 2 17 13 13 VAL C C 175.990 0.400 1 18 13 13 VAL CA C 62.182 0.400 1 19 13 13 VAL CB C 32.442 0.400 1 20 13 13 VAL CG1 C 20.732 0.400 1 21 13 13 VAL N N 119.213 0.400 1 22 14 14 ARG H H 8.329 0.020 1 23 14 14 ARG HA H 4.344 0.020 1 24 14 14 ARG HB2 H 1.783 0.020 1 25 14 14 ARG HB3 H 1.868 0.020 1 26 14 14 ARG HD2 H 3.202 0.020 2 27 14 14 ARG HD3 H 3.202 0.020 2 28 14 14 ARG HG2 H 1.625 0.020 2 29 14 14 ARG HG3 H 1.625 0.020 2 30 14 14 ARG C C 175.844 0.400 1 31 14 14 ARG CA C 56.071 0.400 1 32 14 14 ARG CB C 31.099 0.400 1 33 14 14 ARG CD C 43.268 0.400 1 34 14 14 ARG CG C 26.968 0.400 1 35 14 14 ARG N N 125.039 0.400 1 36 15 15 LYS H H 8.147 0.020 1 37 15 15 LYS HA H 4.552 0.020 1 38 15 15 LYS HB2 H 1.505 0.020 2 39 15 15 LYS HB3 H 1.600 0.020 2 40 15 15 LYS HD2 H 1.419 0.020 2 41 15 15 LYS HD3 H 1.500 0.020 2 42 15 15 LYS HE2 H 2.894 0.020 2 43 15 15 LYS HE3 H 2.894 0.020 2 44 15 15 LYS HG2 H 1.412 0.020 2 45 15 15 LYS HG3 H 1.273 0.020 2 46 15 15 LYS C C 176.186 0.400 1 47 15 15 LYS CA C 55.632 0.400 1 48 15 15 LYS CB C 33.543 0.400 1 49 15 15 LYS CD C 28.908 0.400 1 50 15 15 LYS CE C 42.032 0.400 1 51 15 15 LYS CG C 25.102 0.400 1 52 15 15 LYS N N 121.711 0.400 1 53 16 16 ILE H H 8.764 0.020 1 54 16 16 ILE HA H 4.508 0.020 1 55 16 16 ILE HB H 1.531 0.020 1 56 16 16 ILE HD1 H 0.457 0.020 1 57 16 16 ILE HG12 H 0.813 0.020 2 58 16 16 ILE HG13 H 1.211 0.020 2 59 16 16 ILE HG2 H 0.754 0.020 1 60 16 16 ILE C C 174.333 0.400 1 61 16 16 ILE CA C 59.343 0.400 1 62 16 16 ILE CB C 41.575 0.400 1 63 16 16 ILE CD1 C 13.175 0.400 1 64 16 16 ILE CG1 C 25.944 0.400 1 65 16 16 ILE CG2 C 18.009 0.400 1 66 16 16 ILE N N 116.484 0.400 1 67 17 17 HIS H H 8.659 0.020 1 68 17 17 HIS HA H 5.130 0.020 1 69 17 17 HIS HB2 H 2.738 0.020 2 70 17 17 HIS HB3 H 2.738 0.020 2 71 17 17 HIS HD2 H 7.019 0.020 1 72 17 17 HIS HE1 H 8.268 0.020 1 73 17 17 HIS C C 174.788 0.400 1 74 17 17 HIS CA C 55.562 0.400 1 75 17 17 HIS CB C 30.047 0.400 1 76 17 17 HIS CD2 C 118.655 0.400 1 77 17 17 HIS CE1 C 136.821 0.400 1 78 17 17 HIS N N 119.826 0.400 1 79 17 17 HIS ND1 N 178.585 0.400 1 80 17 17 HIS NE2 N 193.918 0.400 1 81 18 18 VAL H H 8.788 0.020 1 82 18 18 VAL HA H 4.681 0.020 1 83 18 18 VAL HB H 1.993 0.020 1 84 18 18 VAL HG1 H 0.661 0.020 1 85 18 18 VAL HG2 H 0.601 0.020 1 86 18 18 VAL C C 174.631 0.400 1 87 18 18 VAL CA C 59.568 0.400 1 88 18 18 VAL CB C 34.191 0.400 1 89 18 18 VAL CG1 C 21.598 0.400 1 90 18 18 VAL CG2 C 19.307 0.400 1 91 18 18 VAL N N 117.203 0.400 1 92 19 19 THR H H 8.746 0.020 1 93 19 19 THR HA H 4.603 0.020 1 94 19 19 THR HB H 3.926 0.020 1 95 19 19 THR HG2 H 1.076 0.020 1 96 19 19 THR C C 172.422 0.400 1 97 19 19 THR CA C 62.159 0.400 1 98 19 19 THR CB C 69.640 0.400 1 99 19 19 THR CG2 C 21.949 0.400 1 100 19 19 THR N N 121.216 0.400 1 101 20 20 VAL H H 9.268 0.020 1 102 20 20 VAL HA H 4.426 0.020 1 103 20 20 VAL HB H 1.084 0.020 1 104 20 20 VAL HG1 H 0.609 0.020 1 105 20 20 VAL HG2 H 0.600 0.020 1 106 20 20 VAL C C 174.013 0.400 1 107 20 20 VAL CA C 61.312 0.400 1 108 20 20 VAL CB C 31.567 0.400 1 109 20 20 VAL CG1 C 22.579 0.400 1 110 20 20 VAL CG2 C 21.049 0.400 1 111 20 20 VAL N N 128.437 0.400 1 112 21 21 LYS H H 9.147 0.020 1 113 21 21 LYS HA H 4.759 0.020 1 114 21 21 LYS HB2 H 1.522 0.020 1 115 21 21 LYS HB3 H 1.849 0.020 1 116 21 21 LYS HD2 H 1.258 0.020 2 117 21 21 LYS HD3 H 1.344 0.020 2 118 21 21 LYS HE2 H 2.836 0.020 2 119 21 21 LYS HE3 H 2.883 0.020 2 120 21 21 LYS HG2 H 1.639 0.020 2 121 21 21 LYS HG3 H 1.511 0.020 2 122 21 21 LYS C C 175.935 0.400 1 123 21 21 LYS CA C 55.384 0.400 1 124 21 21 LYS CB C 34.197 0.400 1 125 21 21 LYS CD C 24.991 0.400 1 126 21 21 LYS CE C 41.885 0.400 1 127 21 21 LYS CG C 29.250 0.400 1 128 21 21 LYS N N 126.951 0.400 1 129 22 22 PHE H H 8.938 0.020 1 130 22 22 PHE HA H 4.846 0.020 1 131 22 22 PHE HB2 H 3.142 0.020 2 132 22 22 PHE HB3 H 3.490 0.020 2 133 22 22 PHE HD1 H 7.270 0.020 1 134 22 22 PHE HD2 H 7.270 0.020 1 135 22 22 PHE HZ H 7.209 0.020 1 136 22 22 PHE C C 174.843 0.400 1 137 22 22 PHE CA C 56.918 0.400 1 138 22 22 PHE CB C 39.021 0.400 1 139 22 22 PHE CD1 C 130.920 0.400 1 140 22 22 PHE CZ C 129.147 0.400 1 141 22 22 PHE N N 127.843 0.400 1 142 23 23 PRO HA H 4.192 0.020 1 143 23 23 PRO HB2 H 2.420 0.020 2 144 23 23 PRO HB3 H 1.933 0.020 2 145 23 23 PRO HD2 H 3.896 0.020 2 146 23 23 PRO HD3 H 3.896 0.020 2 147 23 23 PRO HG2 H 2.228 0.020 2 148 23 23 PRO HG3 H 2.228 0.020 2 149 23 23 PRO C C 177.813 0.400 1 150 23 23 PRO CA C 66.150 0.400 1 151 23 23 PRO CB C 31.588 0.400 1 152 23 23 PRO CD C 49.940 0.400 1 153 23 23 PRO CG C 28.068 0.400 1 154 24 24 SER H H 8.115 0.020 1 155 24 24 SER HA H 4.772 0.020 1 156 24 24 SER HB2 H 4.066 0.020 2 157 24 24 SER HB3 H 3.872 0.020 2 158 24 24 SER C C 173.836 0.400 1 159 24 24 SER CA C 56.928 0.400 1 160 24 24 SER CB C 64.789 0.400 1 161 24 24 SER N N 106.127 0.400 1 162 25 25 LYS H H 7.321 0.020 1 163 25 25 LYS HA H 4.739 0.020 1 164 25 25 LYS HB2 H 1.941 0.020 2 165 25 25 LYS HB3 H 1.811 0.020 2 166 25 25 LYS HD2 H 1.532 0.020 2 167 25 25 LYS HD3 H 1.532 0.020 2 168 25 25 LYS HE2 H 2.675 0.020 2 169 25 25 LYS HE3 H 2.675 0.020 2 170 25 25 LYS HG2 H 1.368 0.020 2 171 25 25 LYS HG3 H 1.185 0.020 2 172 25 25 LYS C C 172.915 0.400 1 173 25 25 LYS CA C 55.863 0.400 1 174 25 25 LYS CB C 34.621 0.400 1 175 25 25 LYS CD C 28.964 0.400 1 176 25 25 LYS CE C 41.579 0.400 1 177 25 25 LYS CG C 23.712 0.400 1 178 25 25 LYS N N 118.386 0.400 1 179 26 26 GLN H H 8.566 0.020 1 180 26 26 GLN HA H 5.708 0.020 1 181 26 26 GLN HB2 H 1.955 0.020 2 182 26 26 GLN HB3 H 2.099 0.020 2 183 26 26 GLN HE21 H 7.545 0.020 2 184 26 26 GLN HE22 H 6.884 0.020 2 185 26 26 GLN HG2 H 2.290 0.020 2 186 26 26 GLN HG3 H 2.184 0.020 2 187 26 26 GLN C C 174.179 0.400 1 188 26 26 GLN CA C 53.888 0.400 1 189 26 26 GLN CB C 32.884 0.400 1 190 26 26 GLN CG C 32.884 0.400 1 191 26 26 GLN N N 117.444 0.400 1 192 26 26 GLN NE2 N 112.197 0.400 1 193 27 27 PHE H H 8.564 0.020 1 194 27 27 PHE HA H 5.085 0.020 1 195 27 27 PHE HB2 H 3.335 0.020 2 196 27 27 PHE HB3 H 3.179 0.020 2 197 27 27 PHE HD1 H 6.945 0.020 1 198 27 27 PHE HD2 H 6.945 0.020 1 199 27 27 PHE HE1 H 6.870 0.020 1 200 27 27 PHE HE2 H 6.870 0.020 1 201 27 27 PHE HZ H 7.098 0.020 1 202 27 27 PHE C C 173.234 0.400 1 203 27 27 PHE CA C 55.993 0.400 1 204 27 27 PHE CB C 40.088 0.400 1 205 27 27 PHE CD1 C 132.636 0.400 1 206 27 27 PHE CE1 C 129.972 0.400 1 207 27 27 PHE CZ C 128.689 0.400 1 208 27 27 PHE N N 117.565 0.400 1 209 28 28 THR H H 8.801 0.020 1 210 28 28 THR HA H 5.419 0.020 1 211 28 28 THR HB H 4.084 0.020 1 212 28 28 THR HG2 H 1.246 0.020 1 213 28 28 THR C C 174.650 0.400 1 214 28 28 THR CA C 61.203 0.400 1 215 28 28 THR CB C 70.508 0.400 1 216 28 28 THR CG2 C 21.945 0.400 1 217 28 28 THR N N 115.093 0.400 1 218 29 29 VAL H H 8.983 0.020 1 219 29 29 VAL HA H 4.549 0.020 1 220 29 29 VAL HB H 1.822 0.020 1 221 29 29 VAL HG1 H 0.909 0.020 1 222 29 29 VAL HG2 H 0.855 0.020 1 223 29 29 VAL C C 173.686 0.400 1 224 29 29 VAL CA C 60.118 0.400 1 225 29 29 VAL CB C 35.498 0.400 1 226 29 29 VAL CG1 C 21.937 0.400 1 227 29 29 VAL CG2 C 21.122 0.400 1 228 29 29 VAL N N 121.743 0.400 1 229 30 30 GLU H H 8.460 0.020 1 230 30 30 GLU HA H 4.894 0.020 1 231 30 30 GLU HB2 H 1.793 0.020 2 232 30 30 GLU HB3 H 1.793 0.020 2 233 30 30 GLU HG2 H 1.855 0.020 2 234 30 30 GLU HG3 H 1.702 0.020 2 235 30 30 GLU C C 175.807 0.400 1 236 30 30 GLU CA C 54.922 0.400 1 237 30 30 GLU CB C 31.123 0.400 1 238 30 30 GLU CG C 37.235 0.400 1 239 30 30 GLU N N 125.512 0.400 1 240 31 31 VAL H H 8.917 0.020 1 241 31 31 VAL HA H 4.634 0.020 1 242 31 31 VAL HB H 2.068 0.020 1 243 31 31 VAL HG1 H 0.678 0.020 1 244 31 31 VAL HG2 H 0.538 0.020 1 245 31 31 VAL C C 174.136 0.400 1 246 31 31 VAL CA C 58.299 0.400 1 247 31 31 VAL CB C 35.067 0.400 1 248 31 31 VAL CG1 C 22.509 0.400 1 249 31 31 VAL CG2 C 19.186 0.400 1 250 31 31 VAL N N 118.900 0.400 1 251 32 32 ASP H H 9.032 0.020 1 252 32 32 ASP HA H 4.943 0.020 1 253 32 32 ASP HB2 H 2.551 0.020 1 254 32 32 ASP HB3 H 2.689 0.020 1 255 32 32 ASP C C 177.992 0.400 1 256 32 32 ASP CA C 53.428 0.400 1 257 32 32 ASP CB C 42.939 0.400 1 258 32 32 ASP N N 121.708 0.400 1 259 33 33 ARG H H 8.847 0.020 1 260 33 33 ARG HA H 3.952 0.020 1 261 33 33 ARG HB2 H 1.853 0.020 2 262 33 33 ARG HB3 H 1.853 0.020 2 263 33 33 ARG HD2 H 3.214 0.020 2 264 33 33 ARG HD3 H 3.214 0.020 2 265 33 33 ARG HG2 H 1.685 0.020 2 266 33 33 ARG HG3 H 1.685 0.020 2 267 33 33 ARG C C 176.257 0.400 1 268 33 33 ARG CA C 59.113 0.400 1 269 33 33 ARG CB C 30.011 0.400 1 270 33 33 ARG CD C 43.335 0.400 1 271 33 33 ARG CG C 27.799 0.400 1 272 33 33 ARG N N 121.873 0.400 1 273 34 34 THR H H 8.058 0.020 1 274 34 34 THR HA H 4.350 0.020 1 275 34 34 THR HB H 4.549 0.020 1 276 34 34 THR HG2 H 1.126 0.020 1 277 34 34 THR C C 174.371 0.400 1 278 34 34 THR CA C 60.432 0.400 1 279 34 34 THR CB C 68.739 0.400 1 280 34 34 THR CG2 C 21.495 0.400 1 281 34 34 THR N N 104.720 0.400 1 282 35 35 GLU H H 7.473 0.020 1 283 35 35 GLU HA H 4.239 0.020 1 284 35 35 GLU HB2 H 1.993 0.020 2 285 35 35 GLU HB3 H 2.529 0.020 2 286 35 35 GLU HG2 H 2.523 0.020 2 287 35 35 GLU HG3 H 2.400 0.020 2 288 35 35 GLU C C 176.021 0.400 1 289 35 35 GLU CA C 56.921 0.400 1 290 35 35 GLU CB C 31.086 0.400 1 291 35 35 GLU CG C 36.589 0.400 1 292 35 35 GLU N N 123.129 0.400 1 293 36 36 THR H H 8.432 0.020 1 294 36 36 THR HA H 4.987 0.020 1 295 36 36 THR HB H 4.739 0.020 1 296 36 36 THR HG2 H 1.313 0.020 1 297 36 36 THR C C 175.939 0.400 1 298 36 36 THR CA C 60.249 0.400 1 299 36 36 THR CB C 71.783 0.400 1 300 36 36 THR CG2 C 21.934 0.400 1 301 36 36 THR N N 112.476 0.400 1 302 37 37 VAL H H 8.087 0.020 1 303 37 37 VAL HA H 3.411 0.020 1 304 37 37 VAL HB H 2.370 0.020 1 305 37 37 VAL HG1 H 0.825 0.020 1 306 37 37 VAL HG2 H 0.982 0.020 1 307 37 37 VAL C C 178.249 0.400 1 308 37 37 VAL CA C 67.397 0.400 1 309 37 37 VAL CB C 31.567 0.400 1 310 37 37 VAL CG1 C 21.400 0.400 1 311 37 37 VAL CG2 C 24.387 0.400 1 312 37 37 VAL N N 121.215 0.400 1 313 38 38 SER H H 8.863 0.020 1 314 38 38 SER HA H 4.760 0.020 1 315 38 38 SER HB2 H 3.784 0.020 2 316 38 38 SER HB3 H 3.784 0.020 2 317 38 38 SER C C 176.814 0.400 1 318 38 38 SER CA C 57.746 0.400 1 319 38 38 SER CB C 62.627 0.400 1 320 38 38 SER N N 112.752 0.400 1 321 39 39 SER H H 7.999 0.020 1 322 39 39 SER HA H 4.318 0.020 1 323 39 39 SER HB2 H 4.055 0.020 2 324 39 39 SER HB3 H 4.152 0.020 2 325 39 39 SER C C 177.692 0.400 1 326 39 39 SER CA C 61.338 0.400 1 327 39 39 SER CB C 62.349 0.400 1 328 39 39 SER N N 117.918 0.400 1 329 40 40 LEU H H 8.227 0.020 1 330 40 40 LEU HA H 4.104 0.020 1 331 40 40 LEU HB2 H 2.220 0.020 1 332 40 40 LEU HB3 H 1.410 0.020 1 333 40 40 LEU HD1 H 0.772 0.020 1 334 40 40 LEU HD2 H 0.733 0.020 1 335 40 40 LEU HG H 1.474 0.020 1 336 40 40 LEU C C 178.420 0.400 1 337 40 40 LEU CA C 58.235 0.400 1 338 40 40 LEU CB C 40.797 0.400 1 339 40 40 LEU CD1 C 22.796 0.400 1 340 40 40 LEU CD2 C 26.905 0.400 1 341 40 40 LEU CG C 27.156 0.400 1 342 40 40 LEU N N 123.592 0.400 1 343 41 41 LYS H H 8.470 0.020 1 344 41 41 LYS HA H 3.824 0.020 1 345 41 41 LYS HB2 H 2.171 0.020 1 346 41 41 LYS HB3 H 1.852 0.020 1 347 41 41 LYS HD2 H 1.666 0.020 2 348 41 41 LYS HD3 H 1.666 0.020 2 349 41 41 LYS HE2 H 2.743 0.020 2 350 41 41 LYS HE3 H 2.642 0.020 2 351 41 41 LYS HG2 H 1.235 0.020 1 352 41 41 LYS HG3 H 1.731 0.020 1 353 41 41 LYS C C 178.476 0.400 1 354 41 41 LYS CA C 61.313 0.400 1 355 41 41 LYS CB C 32.414 0.400 1 356 41 41 LYS CD C 30.021 0.400 1 357 41 41 LYS CE C 42.491 0.400 1 358 41 41 LYS CG C 28.024 0.400 1 359 41 41 LYS N N 118.401 0.400 1 360 42 42 ASP H H 7.956 0.020 1 361 42 42 ASP HA H 4.447 0.020 1 362 42 42 ASP HB2 H 2.797 0.020 2 363 42 42 ASP HB3 H 2.963 0.020 2 364 42 42 ASP C C 178.806 0.400 1 365 42 42 ASP CA C 57.802 0.400 1 366 42 42 ASP CB C 40.585 0.400 1 367 42 42 ASP N N 119.295 0.400 1 368 43 43 LYS H H 8.024 0.020 1 369 43 43 LYS HA H 4.039 0.020 1 370 43 43 LYS HB2 H 2.103 0.020 2 371 43 43 LYS HB3 H 1.887 0.020 2 372 43 43 LYS HD2 H 1.564 0.020 2 373 43 43 LYS HD3 H 1.618 0.020 2 374 43 43 LYS HE2 H 3.146 0.020 2 375 43 43 LYS HE3 H 3.015 0.020 2 376 43 43 LYS HG2 H 1.430 0.020 2 377 43 43 LYS HG3 H 1.874 0.020 2 378 43 43 LYS C C 179.941 0.400 1 379 43 43 LYS CA C 60.014 0.400 1 380 43 43 LYS CB C 32.865 0.400 1 381 43 43 LYS CD C 29.359 0.400 1 382 43 43 LYS CE C 42.087 0.400 1 383 43 43 LYS CG C 26.744 0.400 1 384 43 43 LYS N N 119.784 0.400 1 385 44 44 ILE H H 8.480 0.020 1 386 44 44 ILE HA H 3.702 0.020 1 387 44 44 ILE HB H 2.069 0.020 1 388 44 44 ILE HD1 H 0.793 0.020 1 389 44 44 ILE HG12 H 2.116 0.020 2 390 44 44 ILE HG13 H 1.006 0.020 2 391 44 44 ILE HG2 H 1.295 0.020 1 392 44 44 ILE C C 177.328 0.400 1 393 44 44 ILE CA C 65.725 0.400 1 394 44 44 ILE CB C 38.110 0.400 1 395 44 44 ILE CD1 C 14.912 0.400 1 396 44 44 ILE CG1 C 29.702 0.400 1 397 44 44 ILE CG2 C 18.426 0.400 1 398 44 44 ILE N N 119.363 0.400 1 399 45 45 HIS H H 8.635 0.020 1 400 45 45 HIS HA H 4.471 0.020 1 401 45 45 HIS HB2 H 3.300 0.020 1 402 45 45 HIS HB3 H 3.713 0.020 1 403 45 45 HIS HD2 H 7.375 0.020 1 404 45 45 HIS HE1 H 8.272 0.020 1 405 45 45 HIS C C 176.407 0.400 1 406 45 45 HIS CA C 58.451 0.400 1 407 45 45 HIS CB C 28.055 0.400 1 408 45 45 HIS CD2 C 122.590 0.400 1 409 45 45 HIS CE1 C 137.043 0.400 1 410 45 45 HIS N N 118.889 0.400 1 411 45 45 HIS ND1 N 175.177 0.400 1 412 45 45 HIS NE2 N 188.628 0.400 1 413 46 46 ILE H H 7.868 0.020 1 414 46 46 ILE HA H 3.571 0.020 1 415 46 46 ILE HB H 1.986 0.020 1 416 46 46 ILE HD1 H 0.883 0.020 1 417 46 46 ILE HG12 H 1.286 0.020 2 418 46 46 ILE HG13 H 1.756 0.020 2 419 46 46 ILE HG2 H 0.887 0.020 1 420 46 46 ILE C C 177.371 0.400 1 421 46 46 ILE CA C 63.925 0.400 1 422 46 46 ILE CB C 37.704 0.400 1 423 46 46 ILE CD1 C 12.748 0.400 1 424 46 46 ILE CG1 C 28.584 0.400 1 425 46 46 ILE CG2 C 17.105 0.400 1 426 46 46 ILE N N 118.414 0.400 1 427 47 47 VAL H H 7.223 0.020 1 428 47 47 VAL HA H 3.684 0.020 1 429 47 47 VAL HB H 1.724 0.020 1 430 47 47 VAL HG1 H 0.293 0.020 1 431 47 47 VAL HG2 H 0.821 0.020 1 432 47 47 VAL C C 176.706 0.400 1 433 47 47 VAL CA C 64.807 0.400 1 434 47 47 VAL CB C 32.209 0.400 1 435 47 47 VAL CG1 C 20.615 0.400 1 436 47 47 VAL CG2 C 21.019 0.400 1 437 47 47 VAL N N 116.982 0.400 1 438 48 48 GLU H H 8.090 0.020 1 439 48 48 GLU HA H 4.271 0.020 1 440 48 48 GLU HB2 H 1.447 0.020 1 441 48 48 GLU HB3 H 1.945 0.020 1 442 48 48 GLU HG2 H 1.611 0.020 2 443 48 48 GLU HG3 H 1.540 0.020 2 444 48 48 GLU C C 176.042 0.400 1 445 48 48 GLU CA C 55.062 0.400 1 446 48 48 GLU CB C 31.544 0.400 1 447 48 48 GLU CG C 35.780 0.400 1 448 48 48 GLU N N 118.849 0.400 1 449 49 49 ASN H H 8.113 0.020 1 450 49 49 ASN HA H 4.137 0.020 1 451 49 49 ASN HB2 H 2.952 0.020 2 452 49 49 ASN HB3 H 2.635 0.020 2 453 49 49 ASN HD21 H 7.435 0.020 2 454 49 49 ASN HD22 H 6.712 0.020 2 455 49 49 ASN C C 174.993 0.400 1 456 49 49 ASN CA C 54.287 0.400 1 457 49 49 ASN CB C 37.647 0.400 1 458 49 49 ASN N N 118.695 0.400 1 459 49 49 ASN ND2 N 111.404 0.400 1 460 50 50 THR H H 7.780 0.020 1 461 50 50 THR HA H 4.483 0.020 1 462 50 50 THR HB H 3.839 0.020 1 463 50 50 THR HG2 H 1.352 0.020 1 464 50 50 THR C C 173.107 0.400 1 465 50 50 THR CA C 61.094 0.400 1 466 50 50 THR CB C 70.926 0.400 1 467 50 50 THR CG2 C 21.705 0.400 1 468 50 50 THR N N 118.434 0.400 1 469 51 51 PRO HA H 4.485 0.020 1 470 51 51 PRO HB2 H 1.796 0.020 1 471 51 51 PRO HB3 H 2.470 0.020 1 472 51 51 PRO HD2 H 3.633 0.020 1 473 51 51 PRO HD3 H 4.154 0.020 1 474 51 51 PRO HG2 H 2.160 0.020 2 475 51 51 PRO HG3 H 2.160 0.020 2 476 51 51 PRO C C 178.067 0.400 1 477 51 51 PRO CA C 63.075 0.400 1 478 51 51 PRO CB C 31.996 0.400 1 479 51 51 PRO CD C 51.697 0.400 1 480 51 51 PRO CG C 27.998 0.400 1 481 52 52 ILE H H 8.530 0.020 1 482 52 52 ILE HA H 3.764 0.020 1 483 52 52 ILE HB H 1.705 0.020 1 484 52 52 ILE HD1 H 0.801 0.020 1 485 52 52 ILE HG12 H 1.012 0.020 1 486 52 52 ILE HG13 H 1.412 0.020 1 487 52 52 ILE HG2 H 0.907 0.020 1 488 52 52 ILE C C 179.363 0.400 1 489 52 52 ILE CA C 64.855 0.400 1 490 52 52 ILE CB C 38.109 0.400 1 491 52 52 ILE CD1 C 13.174 0.400 1 492 52 52 ILE CG1 C 28.511 0.400 1 493 52 52 ILE CG2 C 17.919 0.400 1 494 52 52 ILE N N 125.501 0.400 1 495 53 53 LYS H H 8.603 0.020 1 496 53 53 LYS HA H 4.180 0.020 1 497 53 53 LYS HB2 H 1.849 0.020 2 498 53 53 LYS HB3 H 1.849 0.020 2 499 53 53 LYS HD2 H 1.694 0.020 2 500 53 53 LYS HD3 H 1.694 0.020 2 501 53 53 LYS HE2 H 2.905 0.020 2 502 53 53 LYS HE3 H 2.905 0.020 2 503 53 53 LYS HG2 H 1.457 0.020 2 504 53 53 LYS HG3 H 1.457 0.020 2 505 53 53 LYS C C 177.113 0.400 1 506 53 53 LYS CA C 57.816 0.400 1 507 53 53 LYS CB C 31.992 0.400 1 508 53 53 LYS CD C 28.933 0.400 1 509 53 53 LYS CE C 42.056 0.400 1 510 53 53 LYS CG C 25.004 0.400 1 511 53 53 LYS N N 117.464 0.400 1 512 54 54 ARG H H 7.479 0.020 1 513 54 54 ARG HA H 4.361 0.020 1 514 54 54 ARG HB2 H 1.711 0.020 2 515 54 54 ARG HB3 H 2.219 0.020 2 516 54 54 ARG HD2 H 3.307 0.020 2 517 54 54 ARG HD3 H 3.131 0.020 2 518 54 54 ARG HG2 H 1.643 0.020 2 519 54 54 ARG HG3 H 1.796 0.020 2 520 54 54 ARG C C 175.507 0.400 1 521 54 54 ARG CA C 56.051 0.400 1 522 54 54 ARG CB C 31.559 0.400 1 523 54 54 ARG CD C 43.383 0.400 1 524 54 54 ARG CG C 27.829 0.400 1 525 54 54 ARG N N 114.601 0.400 1 526 55 55 MET H H 7.479 0.020 1 527 55 55 MET HA H 4.435 0.020 1 528 55 55 MET HB2 H 1.721 0.020 1 529 55 55 MET HB3 H 2.166 0.020 1 530 55 55 MET HE H 2.179 0.020 1 531 55 55 MET HG2 H 2.676 0.020 1 532 55 55 MET HG3 H 2.218 0.020 1 533 55 55 MET C C 175.276 0.400 1 534 55 55 MET CA C 57.365 0.400 1 535 55 55 MET CB C 35.142 0.400 1 536 55 55 MET CE C 17.783 0.400 1 537 55 55 MET CG C 32.387 0.400 1 538 55 55 MET N N 116.986 0.400 1 539 56 56 GLN H H 8.958 0.020 1 540 56 56 GLN HA H 4.502 0.020 1 541 56 56 GLN HB2 H 2.042 0.020 2 542 56 56 GLN HB3 H 1.981 0.020 2 543 56 56 GLN HE21 H 7.379 0.020 2 544 56 56 GLN HE22 H 6.672 0.020 2 545 56 56 GLN HG2 H 2.163 0.020 2 546 56 56 GLN HG3 H 2.163 0.020 2 547 56 56 GLN C C 173.429 0.400 1 548 56 56 GLN CA C 54.982 0.400 1 549 56 56 GLN CB C 32.420 0.400 1 550 56 56 GLN CG C 34.616 0.400 1 551 56 56 GLN N N 124.094 0.400 1 552 56 56 GLN NE2 N 111.534 0.400 1 553 57 57 LEU H H 8.603 0.020 1 554 57 57 LEU HA H 5.190 0.020 1 555 57 57 LEU HB2 H 1.179 0.020 1 556 57 57 LEU HB3 H 1.512 0.020 1 557 57 57 LEU HD1 H 0.761 0.020 1 558 57 57 LEU HD2 H 0.704 0.020 1 559 57 57 LEU HG H 1.537 0.020 1 560 57 57 LEU C C 175.421 0.400 1 561 57 57 LEU CA C 53.437 0.400 1 562 57 57 LEU CB C 44.367 0.400 1 563 57 57 LEU CD1 C 25.888 0.400 1 564 57 57 LEU CD2 C 25.310 0.400 1 565 57 57 LEU CG C 28.069 0.400 1 566 57 57 LEU N N 124.534 0.400 1 567 58 58 TYR H H 9.319 0.020 1 568 58 58 TYR HA H 5.145 0.020 1 569 58 58 TYR HB2 H 2.733 0.020 1 570 58 58 TYR HB3 H 2.546 0.020 1 571 58 58 TYR HD1 H 6.626 0.020 1 572 58 58 TYR HD2 H 6.626 0.020 1 573 58 58 TYR HE1 H 6.463 0.020 1 574 58 58 TYR HE2 H 6.463 0.020 1 575 58 58 TYR C C 174.821 0.400 1 576 58 58 TYR CA C 56.503 0.400 1 577 58 58 TYR CB C 43.323 0.400 1 578 58 58 TYR CD1 C 132.233 0.400 1 579 58 58 TYR CE1 C 117.390 0.400 1 580 58 58 TYR N N 119.746 0.400 1 581 59 59 TYR H H 8.993 0.020 1 582 59 59 TYR HA H 5.173 0.020 1 583 59 59 TYR HB2 H 2.855 0.020 2 584 59 59 TYR HB3 H 2.636 0.020 2 585 59 59 TYR HD1 H 7.312 0.020 1 586 59 59 TYR HD2 H 7.312 0.020 1 587 59 59 TYR HE1 H 6.961 0.020 1 588 59 59 TYR HE2 H 6.961 0.020 1 589 59 59 TYR C C 174.980 0.400 1 590 59 59 TYR CA C 55.625 0.400 1 591 59 59 TYR CB C 41.981 0.400 1 592 59 59 TYR CD1 C 133.488 0.400 1 593 59 59 TYR CE1 C 118.626 0.400 1 594 59 59 TYR N N 120.286 0.400 1 595 60 60 SER H H 9.320 0.020 1 596 60 60 SER HA H 3.668 0.020 1 597 60 60 SER HB2 H 2.968 0.020 2 598 60 60 SER HB3 H 3.791 0.020 2 599 60 60 SER C C 174.893 0.400 1 600 60 60 SER CA C 57.815 0.400 1 601 60 60 SER CB C 62.602 0.400 1 602 60 60 SER N N 125.263 0.400 1 603 61 61 GLY H H 8.649 0.020 1 604 61 61 GLY HA2 H 4.035 0.020 2 605 61 61 GLY HA3 H 3.409 0.020 2 606 61 61 GLY C C 173.346 0.400 1 607 61 61 GLY CA C 44.726 0.400 1 608 62 62 ILE H H 8.128 0.020 1 609 62 62 ILE HA H 4.304 0.020 1 610 62 62 ILE HB H 2.226 0.020 1 611 62 62 ILE HD1 H 0.977 0.020 1 612 62 62 ILE HG12 H 1.578 0.020 2 613 62 62 ILE HG13 H 1.237 0.020 2 614 62 62 ILE HG2 H 1.050 0.020 1 615 62 62 ILE C C 174.950 0.400 1 616 62 62 ILE CA C 59.396 0.400 1 617 62 62 ILE CB C 39.110 0.400 1 618 62 62 ILE CD1 C 12.314 0.400 1 619 62 62 ILE CG1 C 27.157 0.400 1 620 62 62 ILE CG2 C 17.399 0.400 1 621 62 62 ILE N N 123.077 0.400 1 622 63 63 GLU H H 8.697 0.020 1 623 63 63 GLU HA H 3.534 0.020 1 624 63 63 GLU HB2 H 1.579 0.020 2 625 63 63 GLU HB3 H 1.727 0.020 2 626 63 63 GLU HG2 H 1.532 0.020 2 627 63 63 GLU HG3 H 1.532 0.020 2 628 63 63 GLU C C 177.156 0.400 1 629 63 63 GLU CA C 55.231 0.400 1 630 63 63 GLU CB C 29.804 0.400 1 631 63 63 GLU CG C 35.267 0.400 1 632 63 63 GLU N N 127.682 0.400 1 633 64 64 LEU H H 8.791 0.020 1 634 64 64 LEU HA H 3.954 0.020 1 635 64 64 LEU HB2 H 0.875 0.020 1 636 64 64 LEU HB3 H 1.470 0.020 1 637 64 64 LEU HD1 H 0.445 0.020 1 638 64 64 LEU HD2 H -0.025 0.020 1 639 64 64 LEU HG H 0.930 0.020 1 640 64 64 LEU C C 176.428 0.400 1 641 64 64 LEU CA C 52.211 0.400 1 642 64 64 LEU CB C 37.239 0.400 1 643 64 64 LEU CD1 C 25.415 0.400 1 644 64 64 LEU CD2 C 21.934 0.400 1 645 64 64 LEU CG C 25.795 0.400 1 646 64 64 LEU N N 130.005 0.400 1 647 65 65 ALA H H 7.369 0.020 1 648 65 65 ALA HA H 4.052 0.020 1 649 65 65 ALA HB H 1.271 0.020 1 650 65 65 ALA C C 176.322 0.400 1 651 65 65 ALA CA C 53.207 0.400 1 652 65 65 ALA CB C 20.170 0.400 1 653 65 65 ALA N N 124.744 0.400 1 654 66 66 ASP H H 7.472 0.020 1 655 66 66 ASP HA H 4.857 0.020 1 656 66 66 ASP HB2 H 2.544 0.020 2 657 66 66 ASP HB3 H 2.457 0.020 2 658 66 66 ASP C C 175.635 0.400 1 659 66 66 ASP CA C 52.192 0.400 1 660 66 66 ASP CB C 41.603 0.400 1 661 66 66 ASP N N 117.457 0.400 1 662 67 67 ASP H H 8.541 0.020 1 663 67 67 ASP HA H 4.209 0.020 1 664 67 67 ASP HB2 H 2.315 0.020 2 665 67 67 ASP HB3 H 2.315 0.020 2 666 67 67 ASP C C 176.292 0.400 1 667 67 67 ASP CA C 56.925 0.400 1 668 67 67 ASP CB C 40.835 0.400 1 669 67 67 ASP N N 124.544 0.400 1 670 68 68 TYR H H 7.701 0.020 1 671 68 68 TYR HA H 4.589 0.020 1 672 68 68 TYR HB2 H 3.200 0.020 2 673 68 68 TYR HB3 H 3.039 0.020 2 674 68 68 TYR HD1 H 7.196 0.020 1 675 68 68 TYR HD2 H 7.196 0.020 1 676 68 68 TYR HE1 H 6.893 0.020 1 677 68 68 TYR HE2 H 6.893 0.020 1 678 68 68 TYR C C 175.742 0.400 1 679 68 68 TYR CA C 56.622 0.400 1 680 68 68 TYR CB C 37.607 0.400 1 681 68 68 TYR CD1 C 133.072 0.400 1 682 68 68 TYR CE1 C 118.211 0.400 1 683 68 68 TYR N N 112.752 0.400 1 684 69 69 ARG H H 7.182 0.020 1 685 69 69 ARG HA H 4.245 0.020 1 686 69 69 ARG HB2 H 1.746 0.020 2 687 69 69 ARG HB3 H 1.746 0.020 2 688 69 69 ARG HD2 H 2.843 0.020 2 689 69 69 ARG HD3 H 2.843 0.020 2 690 69 69 ARG HE H 7.439 0.020 1 691 69 69 ARG HG2 H 1.436 0.020 2 692 69 69 ARG HG3 H 1.595 0.020 2 693 69 69 ARG C C 175.443 0.400 1 694 69 69 ARG CA C 56.056 0.400 1 695 69 69 ARG CB C 31.536 0.400 1 696 69 69 ARG CD C 42.493 0.400 1 697 69 69 ARG CG C 28.048 0.400 1 698 69 69 ARG N N 122.155 0.400 1 699 69 69 ARG NE N 84.788 0.400 1 700 70 70 ASN H H 8.749 0.020 1 701 70 70 ASN HA H 5.068 0.020 1 702 70 70 ASN HB2 H 2.764 0.020 2 703 70 70 ASN HB3 H 2.764 0.020 2 704 70 70 ASN HD21 H 7.432 0.020 2 705 70 70 ASN HD22 H 6.919 0.020 2 706 70 70 ASN C C 177.349 0.400 1 707 70 70 ASN CA C 52.528 0.400 1 708 70 70 ASN CB C 39.856 0.400 1 709 70 70 ASN N N 120.300 0.400 1 710 70 70 ASN ND2 N 110.817 0.400 1 711 71 71 LEU H H 8.603 0.020 1 712 71 71 LEU HA H 3.943 0.020 1 713 71 71 LEU HB2 H 1.867 0.020 1 714 71 71 LEU HB3 H 1.165 0.020 1 715 71 71 LEU HD1 H 0.747 0.020 1 716 71 71 LEU HD2 H 0.624 0.020 1 717 71 71 LEU HG H 1.800 0.020 1 718 71 71 LEU C C 179.470 0.400 1 719 71 71 LEU CA C 58.074 0.400 1 720 71 71 LEU CB C 39.446 0.400 1 721 71 71 LEU CD1 C 26.309 0.400 1 722 71 71 LEU CD2 C 21.921 0.400 1 723 71 71 LEU CG C 26.178 0.400 1 724 71 71 LEU N N 118.872 0.400 1 725 72 72 ASN H H 8.561 0.020 1 726 72 72 ASN HA H 4.394 0.020 1 727 72 72 ASN HB2 H 2.857 0.020 2 728 72 72 ASN HB3 H 2.759 0.020 2 729 72 72 ASN HD21 H 7.602 0.020 2 730 72 72 ASN HD22 H 6.853 0.020 2 731 72 72 ASN C C 178.592 0.400 1 732 72 72 ASN CA C 56.065 0.400 1 733 72 72 ASN CB C 37.663 0.400 1 734 72 72 ASN N N 115.744 0.400 1 735 72 72 ASN ND2 N 112.708 0.400 1 736 73 73 GLU H H 7.979 0.020 1 737 73 73 GLU HA H 4.041 0.020 1 738 73 73 GLU HB2 H 1.964 0.020 2 739 73 73 GLU HB3 H 1.964 0.020 2 740 73 73 GLU HG2 H 2.335 0.020 2 741 73 73 GLU HG3 H 2.209 0.020 2 742 73 73 GLU C C 177.778 0.400 1 743 73 73 GLU CA C 58.680 0.400 1 744 73 73 GLU CB C 29.114 0.400 1 745 73 73 GLU CG C 37.674 0.400 1 746 73 73 GLU N N 121.014 0.400 1 747 74 74 TYR H H 7.500 0.020 1 748 74 74 TYR HA H 4.567 0.020 1 749 74 74 TYR HB2 H 3.345 0.020 2 750 74 74 TYR HB3 H 2.629 0.020 2 751 74 74 TYR HD1 H 7.091 0.020 1 752 74 74 TYR HD2 H 7.091 0.020 1 753 74 74 TYR HE1 H 6.758 0.020 1 754 74 74 TYR HE2 H 6.758 0.020 1 755 74 74 TYR C C 175.592 0.400 1 756 74 74 TYR CA C 58.790 0.400 1 757 74 74 TYR CB C 39.440 0.400 1 758 74 74 TYR CD1 C 133.082 0.400 1 759 74 74 TYR CE1 C 118.227 0.400 1 760 74 74 TYR N N 115.573 0.400 1 761 75 75 GLY H H 7.702 0.020 1 762 75 75 GLY HA2 H 4.274 0.020 2 763 75 75 GLY HA3 H 3.749 0.020 2 764 75 75 GLY C C 174.007 0.400 1 765 75 75 GLY CA C 45.133 0.400 1 766 75 75 GLY N N 105.620 0.400 1 767 76 76 ILE H H 6.628 0.020 1 768 76 76 ILE HA H 3.170 0.020 1 769 76 76 ILE HB H 1.280 0.020 1 770 76 76 ILE HD1 H 0.430 0.020 1 771 76 76 ILE HG12 H 0.835 0.020 2 772 76 76 ILE HG13 H 0.011 0.020 2 773 76 76 ILE HG2 H 0.497 0.020 1 774 76 76 ILE C C 174.607 0.400 1 775 76 76 ILE CA C 62.037 0.400 1 776 76 76 ILE CB C 36.805 0.400 1 777 76 76 ILE CD1 C 13.623 0.400 1 778 76 76 ILE CG1 C 28.859 0.400 1 779 76 76 ILE CG2 C 17.132 0.400 1 780 76 76 ILE N N 120.041 0.400 1 781 77 77 THR H H 8.437 0.020 1 782 77 77 THR HA H 4.420 0.020 1 783 77 77 THR HB H 4.148 0.020 1 784 77 77 THR HG2 H 1.193 0.020 1 785 77 77 THR C C 172.893 0.400 1 786 77 77 THR CA C 58.687 0.400 1 787 77 77 THR CB C 70.917 0.400 1 788 77 77 THR CG2 C 19.451 0.400 1 789 77 77 THR N N 121.014 0.400 1 790 78 78 GLU H H 8.235 0.020 1 791 78 78 GLU HA H 4.088 0.020 1 792 78 78 GLU HB2 H 1.789 0.020 2 793 78 78 GLU HB3 H 1.789 0.020 2 794 78 78 GLU HG2 H 1.747 0.020 2 795 78 78 GLU HG3 H 1.747 0.020 2 796 78 78 GLU C C 177.242 0.400 1 797 78 78 GLU CA C 58.254 0.400 1 798 78 78 GLU CB C 29.336 0.400 1 799 78 78 GLU CG C 34.397 0.400 1 800 78 78 GLU N N 121.643 0.400 1 801 79 79 PHE H H 9.152 0.020 1 802 79 79 PHE HA H 4.363 0.020 1 803 79 79 PHE HB2 H 3.520 0.020 2 804 79 79 PHE HB3 H 3.366 0.020 2 805 79 79 PHE HD1 H 7.267 0.020 1 806 79 79 PHE HD2 H 7.267 0.020 1 807 79 79 PHE C C 176.385 0.400 1 808 79 79 PHE CA C 59.552 0.400 1 809 79 79 PHE CB C 36.282 0.400 1 810 79 79 PHE CD1 C 131.334 0.400 1 811 79 79 PHE N N 118.909 0.400 1 812 80 80 SER H H 8.341 0.020 1 813 80 80 SER HA H 4.576 0.020 1 814 80 80 SER HB2 H 3.892 0.020 2 815 80 80 SER HB3 H 3.796 0.020 2 816 80 80 SER C C 171.629 0.400 1 817 80 80 SER CA C 61.398 0.400 1 818 80 80 SER CB C 64.796 0.400 1 819 80 80 SER N N 118.396 0.400 1 820 81 81 GLU H H 8.692 0.020 1 821 81 81 GLU HA H 5.115 0.020 1 822 81 81 GLU HB2 H 2.027 0.020 2 823 81 81 GLU HB3 H 1.897 0.020 2 824 81 81 GLU HG2 H 2.237 0.020 2 825 81 81 GLU HG3 H 1.956 0.020 2 826 81 81 GLU C C 174.993 0.400 1 827 81 81 GLU CA C 54.749 0.400 1 828 81 81 GLU CB C 31.666 0.400 1 829 81 81 GLU CG C 37.194 0.400 1 830 81 81 GLU N N 122.155 0.400 1 831 82 82 ILE H H 9.335 0.020 1 832 82 82 ILE HA H 4.796 0.020 1 833 82 82 ILE HB H 1.795 0.020 1 834 82 82 ILE HD1 H 0.606 0.020 1 835 82 82 ILE HG12 H 1.266 0.020 2 836 82 82 ILE HG13 H 1.136 0.020 2 837 82 82 ILE HG2 H 0.736 0.020 1 838 82 82 ILE C C 174.350 0.400 1 839 82 82 ILE CA C 58.543 0.400 1 840 82 82 ILE CB C 39.050 0.400 1 841 82 82 ILE CD1 C 12.520 0.400 1 842 82 82 ILE CG1 C 27.608 0.400 1 843 82 82 ILE CG2 C 17.980 0.400 1 844 82 82 ILE N N 127.389 0.400 1 845 83 83 VAL H H 9.136 0.020 1 846 83 83 VAL HA H 4.359 0.020 1 847 83 83 VAL HB H 1.897 0.020 1 848 83 83 VAL HG1 H 0.636 0.020 1 849 83 83 VAL HG2 H 0.912 0.020 1 850 83 83 VAL C C 174.971 0.400 1 851 83 83 VAL CA C 61.756 0.400 1 852 83 83 VAL CB C 33.537 0.400 1 853 83 83 VAL CG1 C 21.937 0.400 1 854 83 83 VAL CG2 C 21.950 0.400 1 855 83 83 VAL N N 128.322 0.400 1 856 84 84 VAL H H 8.019 0.020 1 857 84 84 VAL HA H 4.524 0.020 1 858 84 84 VAL HB H 1.084 0.020 1 859 84 84 VAL HG1 H 0.445 0.020 1 860 84 84 VAL HG2 H 0.403 0.020 1 861 84 84 VAL C C 175.090 0.400 1 862 84 84 VAL CA C 61.268 0.400 1 863 84 84 VAL CB C 32.543 0.400 1 864 84 84 VAL CG1 C 21.155 0.400 1 865 84 84 VAL CG2 C 21.454 0.400 1 866 84 84 VAL N N 125.746 0.400 1 867 85 85 PHE H H 9.165 0.020 1 868 85 85 PHE HA H 4.795 0.020 1 869 85 85 PHE HB2 H 3.145 0.020 2 870 85 85 PHE HB3 H 3.005 0.020 2 871 85 85 PHE HD1 H 7.206 0.020 1 872 85 85 PHE HD2 H 7.206 0.020 1 873 85 85 PHE HE1 H 7.026 0.020 1 874 85 85 PHE HE2 H 7.026 0.020 1 875 85 85 PHE HZ H 6.999 0.020 1 876 85 85 PHE C C 174.414 0.400 1 877 85 85 PHE CA C 55.636 0.400 1 878 85 85 PHE CB C 41.618 0.400 1 879 85 85 PHE CD1 C 131.332 0.400 1 880 85 85 PHE CE1 C 130.912 0.400 1 881 85 85 PHE CZ C 129.152 0.400 1 882 85 85 PHE N N 126.921 0.400 1 883 86 86 LEU H H 8.314 0.020 1 884 86 86 LEU HA H 5.103 0.020 1 885 86 86 LEU HB2 H 1.281 0.020 2 886 86 86 LEU HB3 H 1.705 0.020 2 887 86 86 LEU HD1 H 0.955 0.020 1 888 86 86 LEU HD2 H 0.783 0.020 1 889 86 86 LEU HG H 1.578 0.020 1 890 86 86 LEU C C 177.221 0.400 1 891 86 86 LEU CA C 52.667 0.400 1 892 86 86 LEU CB C 42.493 0.400 1 893 86 86 LEU CD1 C 25.098 0.400 1 894 86 86 LEU CD2 C 24.117 0.400 1 895 86 86 LEU CG C 24.128 0.400 1 896 86 86 LEU N N 122.166 0.400 1 897 87 87 LYS H H 9.006 0.020 1 898 87 87 LYS HA H 4.276 0.020 1 899 87 87 LYS HB2 H 1.889 0.020 2 900 87 87 LYS HB3 H 1.653 0.020 2 901 87 87 LYS HD2 H 1.689 0.020 2 902 87 87 LYS HD3 H 1.689 0.020 2 903 87 87 LYS HE2 H 3.003 0.020 2 904 87 87 LYS HE3 H 3.003 0.020 2 905 87 87 LYS HG2 H 1.455 0.020 2 906 87 87 LYS HG3 H 1.455 0.020 2 907 87 87 LYS C C 176.685 0.400 1 908 87 87 LYS CA C 56.069 0.400 1 909 87 87 LYS CB C 33.751 0.400 1 910 87 87 LYS CD C 29.347 0.400 1 911 87 87 LYS CE C 42.029 0.400 1 912 87 87 LYS CG C 24.999 0.400 1 913 87 87 LYS N N 124.552 0.400 1 914 88 88 SER H H 8.640 0.020 1 915 88 88 SER HA H 4.461 0.020 1 916 88 88 SER HB2 H 3.883 0.020 2 917 88 88 SER HB3 H 3.883 0.020 2 918 88 88 SER C C 174.671 0.400 1 919 88 88 SER CA C 58.244 0.400 1 920 88 88 SER CB C 63.518 0.400 1 921 88 88 SER N N 118.741 0.400 1 922 89 89 ILE H H 8.401 0.020 1 923 89 89 ILE HA H 4.173 0.020 1 924 89 89 ILE HB H 1.859 0.020 1 925 89 89 ILE HD1 H 0.852 0.020 1 926 89 89 ILE HG12 H 1.433 0.020 2 927 89 89 ILE HG13 H 1.138 0.020 2 928 89 89 ILE HG2 H 0.883 0.020 1 929 89 89 ILE C C 175.828 0.400 1 930 89 89 ILE CA C 61.240 0.400 1 931 89 89 ILE CB C 38.930 0.400 1 932 89 89 ILE CD1 C 13.158 0.400 1 933 89 89 ILE CG1 C 27.157 0.400 1 934 89 89 ILE CG2 C 17.200 0.400 1 935 89 89 ILE N N 122.196 0.400 1 936 90 90 ASN H H 8.479 0.020 1 937 90 90 ASN HA H 4.709 0.020 1 938 90 90 ASN HB2 H 2.829 0.020 2 939 90 90 ASN HB3 H 2.725 0.020 2 940 90 90 ASN HD21 H 7.600 0.020 2 941 90 90 ASN HD22 H 6.938 0.020 2 942 90 90 ASN C C 174.971 0.400 1 943 90 90 ASN CA C 52.863 0.400 1 944 90 90 ASN CB C 38.726 0.400 1 945 90 90 ASN N N 122.645 0.400 1 946 90 90 ASN ND2 N 112.729 0.400 1 947 91 91 ARG H H 8.340 0.020 1 948 91 91 ARG HA H 4.321 0.020 1 949 91 91 ARG HB2 H 1.876 0.020 2 950 91 91 ARG HB3 H 1.753 0.020 2 951 91 91 ARG HD2 H 3.206 0.020 2 952 91 91 ARG HD3 H 3.206 0.020 2 953 91 91 ARG HG2 H 1.628 0.020 2 954 91 91 ARG HG3 H 1.628 0.020 2 955 91 91 ARG C C 175.850 0.400 1 956 91 91 ARG CA C 55.708 0.400 1 957 91 91 ARG CB C 30.704 0.400 1 958 91 91 ARG CD C 43.299 0.400 1 959 91 91 ARG CG C 26.908 0.400 1 960 91 91 ARG N N 122.190 0.400 1 961 92 92 ALA H H 8.310 0.020 1 962 92 92 ALA HA H 4.292 0.020 1 963 92 92 ALA HB H 1.409 0.020 1 964 92 92 ALA C C 177.456 0.400 1 965 92 92 ALA CA C 52.524 0.400 1 966 92 92 ALA CB C 19.254 0.400 1 967 92 92 ALA N N 125.492 0.400 1 968 93 93 LYS H H 8.189 0.020 1 969 93 93 LYS HA H 4.318 0.020 1 970 93 93 LYS HB2 H 1.748 0.020 2 971 93 93 LYS HB3 H 1.870 0.020 2 972 93 93 LYS HD2 H 1.686 0.020 2 973 93 93 LYS HD3 H 1.686 0.020 2 974 93 93 LYS HE2 H 2.994 0.020 2 975 93 93 LYS HE3 H 2.994 0.020 2 976 93 93 LYS HG2 H 1.455 0.020 2 977 93 93 LYS HG3 H 1.455 0.020 2 978 93 93 LYS C C 175.357 0.400 1 979 93 93 LYS CA C 56.059 0.400 1 980 93 93 LYS CB C 33.101 0.400 1 981 93 93 LYS CD C 28.925 0.400 1 982 93 93 LYS CE C 42.052 0.400 1 983 93 93 LYS CG C 25.005 0.400 1 984 93 93 LYS N N 120.307 0.400 1 985 94 94 ASP H H 7.935 0.020 1 986 94 94 ASP C C 180.884 0.400 1 987 94 94 ASP CA C 55.662 0.400 1 988 94 94 ASP CB C 42.122 0.400 1 989 94 94 ASP N N 126.928 0.400 1 stop_ save_