data_18235 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure Of The N-Terminal Domain Of The Yeast Protein Dre2 ; _BMRB_accession_number 18235 _BMRB_flat_file_name bmr18235.str _Entry_type original _Submission_date 2012-02-01 _Accession_date 2012-02-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR Assignment of The N-Terminal Domain Of The Yeast Protein Dre2' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Craescu Constantin T. . 2 Vernis Laurence . . 3 Pastore Annalisa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 713 "13C chemical shifts" 466 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-14 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A S-adenosylmethionine methyltransferase-like domain within the essential, Fe-S-containing yeast protein Dre2' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22487307 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Soler Nicolas . . 2 Craescu Costantin . . 3 Gallay Jacques . . 4 Frapart Yves-Michel . . 5 Mansuy Daniel . . 6 Raynal Bertrand . . 7 Baldacci Giuseppe . . 8 Pastore Annalisa . . 9 Huang Meng-Er . . 10 Vernis Laurence . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_volume 279 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2108 _Page_last 2119 _Year 2012 _Details . loop_ _Keyword 'SAM methyltransferase' 'iron-sulfur cluster' yeast NMR structure stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name N-dre2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label N-dre2 $N-dre2 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_N-dre2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common N-dre2 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function Unkown stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 136 _Mol_residue_sequence ; ghmMSQYKTGLLLIHPAVTT TPELVENTKAQAASKKVKFV DQFLINKLNDGSITLENAKY ETVHYLTPEAQTDIKFPKKL ISVLADSLKPNGSLIGLSDI YKVDALINGFEIINEPDYCW IKMDSSKLNQTVSIPL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 HIS 3 -1 MET 4 1 MET 5 2 SER 6 3 GLN 7 4 TYR 8 5 LYS 9 6 THR 10 7 GLY 11 8 LEU 12 9 LEU 13 10 LEU 14 11 ILE 15 12 HIS 16 13 PRO 17 14 ALA 18 15 VAL 19 16 THR 20 17 THR 21 18 THR 22 19 PRO 23 20 GLU 24 21 LEU 25 22 VAL 26 23 GLU 27 24 ASN 28 25 THR 29 26 LYS 30 27 ALA 31 28 GLN 32 29 ALA 33 30 ALA 34 31 SER 35 32 LYS 36 33 LYS 37 34 VAL 38 35 LYS 39 36 PHE 40 37 VAL 41 38 ASP 42 39 GLN 43 40 PHE 44 41 LEU 45 42 ILE 46 43 ASN 47 44 LYS 48 45 LEU 49 46 ASN 50 47 ASP 51 48 GLY 52 49 SER 53 50 ILE 54 51 THR 55 52 LEU 56 53 GLU 57 54 ASN 58 55 ALA 59 56 LYS 60 57 TYR 61 58 GLU 62 59 THR 63 60 VAL 64 61 HIS 65 62 TYR 66 63 LEU 67 64 THR 68 65 PRO 69 66 GLU 70 67 ALA 71 68 GLN 72 69 THR 73 70 ASP 74 71 ILE 75 72 LYS 76 73 PHE 77 74 PRO 78 75 LYS 79 76 LYS 80 77 LEU 81 78 ILE 82 79 SER 83 80 VAL 84 81 LEU 85 82 ALA 86 83 ASP 87 84 SER 88 85 LEU 89 86 LYS 90 87 PRO 91 88 ASN 92 89 GLY 93 90 SER 94 91 LEU 95 92 ILE 96 93 GLY 97 94 LEU 98 95 SER 99 96 ASP 100 97 ILE 101 98 TYR 102 99 LYS 103 100 VAL 104 101 ASP 105 102 ALA 106 103 LEU 107 104 ILE 108 105 ASN 109 106 GLY 110 107 PHE 111 108 GLU 112 109 ILE 113 110 ILE 114 111 ASN 115 112 GLU 116 113 PRO 117 114 ASP 118 115 TYR 119 116 CYS 120 117 TRP 121 118 ILE 122 119 LYS 123 120 MET 124 121 ASP 125 122 SER 126 123 SER 127 124 LYS 128 125 LEU 129 126 ASN 130 127 GLN 131 128 THR 132 129 VAL 133 130 SER 134 131 ILE 135 132 PRO 136 133 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2KM1 "Solution Structure Of The N-Terminal Domain Of The Yeast Protein Dre2" 100.00 136 100.00 100.00 3.87e-93 DBJ GAA24792 "K7_Dre2p [Saccharomyces cerevisiae Kyokai no. 7]" 97.79 348 100.00 100.00 6.03e-88 EMBL CAA82150 "unnamed protein product [Saccharomyces cerevisiae]" 97.79 348 100.00 100.00 6.03e-88 EMBL CAY81149 "Dre2p [Saccharomyces cerevisiae EC1118]" 97.79 348 100.00 100.00 6.23e-88 GB AHY76305 "Dre2p [Saccharomyces cerevisiae YJM993]" 97.79 348 99.25 99.25 5.21e-87 GB AJP40099 "Dre2p [Saccharomyces cerevisiae YJM1078]" 97.79 348 100.00 100.00 6.94e-88 GB AJS30297 "Dre2p [Saccharomyces cerevisiae YJM189]" 97.79 348 100.00 100.00 6.23e-88 GB AJS30598 "Dre2p [Saccharomyces cerevisiae YJM193]" 97.79 348 99.25 99.25 3.27e-87 GB AJS30896 "Dre2p [Saccharomyces cerevisiae YJM195]" 97.79 348 100.00 100.00 5.35e-88 REF NP_012997 "electron carrier DRE2 [Saccharomyces cerevisiae S288c]" 97.79 348 100.00 100.00 6.03e-88 SP A7A031 "RecName: Full=Fe-S cluster assembly protein DRE2; AltName: Full=Anamorsin homolog" 97.79 348 100.00 100.00 6.23e-88 SP B3LRE5 "RecName: Full=Fe-S cluster assembly protein DRE2; AltName: Full=Anamorsin homolog" 97.79 348 100.00 100.00 6.23e-88 SP C7GX69 "RecName: Full=Fe-S cluster assembly protein DRE2; AltName: Full=Anamorsin homolog" 97.79 348 100.00 100.00 6.03e-88 SP C8ZCN3 "RecName: Full=Fe-S cluster assembly protein DRE2; AltName: Full=Anamorsin homolog" 97.79 348 100.00 100.00 6.23e-88 SP P36152 "RecName: Full=Fe-S cluster assembly protein DRE2; AltName: Full=Anamorsin homolog" 97.79 348 100.00 100.00 6.03e-88 TPG DAA09222 "TPA: electron carrier DRE2 [Saccharomyces cerevisiae S288c]" 97.79 348 100.00 100.00 6.03e-88 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $N-dre2 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $N-dre2 'recombinant technology' . Escherichia coli . pSKB3 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'The samples were 0.5 mM in 50 mM phosphate at pH 6.8, 100 mM NaCl and 1 mM DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' $N-dre2 0.5 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 . K pH 6.8 . pH pressure 1 . atm 'ionic strength' 0.100 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.75 internal direct . . . 1.0 TSP C 13 carbons ppm 0 internal direct . . . 1.0 'ammonium chloride' N 15 nitrogen ppm 0 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '3D HNCA' '3D HNCACB' 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 N-dre2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 4 MET H H 8.13 0.01 1 2 1 4 MET HA H 4.22 0.01 1 3 1 4 MET HB2 H 2.09 0.01 1 4 1 4 MET HB3 H 2.25 0.01 1 5 1 4 MET C C 175.0 0.1 1 6 1 4 MET CA C 61.4 0.1 1 7 1 4 MET N N 123.3 0.1 1 8 2 5 SER H H 8.30 0.01 1 9 2 5 SER HA H 4.47 0.01 1 10 2 5 SER HB2 H 3.80 0.01 2 11 2 5 SER HB3 H 3.80 0.01 2 12 2 5 SER C C 171.9 0.1 1 13 2 5 SER CA C 57.4 0.1 1 14 2 5 SER CB C 62.8 0.1 1 15 2 5 SER N N 121.1 0.1 1 16 3 6 GLN H H 7.81 0.01 1 17 3 6 GLN HA H 4.33 0.01 1 18 3 6 GLN HB2 H 1.92 0.01 1 19 3 6 GLN HB3 H 2.03 0.01 1 20 3 6 GLN HG2 H 2.27 0.01 2 21 3 6 GLN HG3 H 2.27 0.01 2 22 3 6 GLN C C 174.5 0.1 1 23 3 6 GLN CA C 55.3 0.1 1 24 3 6 GLN CG C 32.4 0.1 1 25 3 6 GLN N N 121.4 0.1 1 26 4 7 TYR H H 8.00 0.01 1 27 4 7 TYR HA H 4.77 0.01 1 28 4 7 TYR HB2 H 2.80 0.01 2 29 4 7 TYR HB3 H 2.80 0.01 2 30 4 7 TYR HD1 H 6.88 0.01 3 31 4 7 TYR HD2 H 6.88 0.01 3 32 4 7 TYR HE1 H 6.83 0.01 3 33 4 7 TYR HE2 H 6.83 0.01 3 34 4 7 TYR C C 175.5 0.1 1 35 4 7 TYR CA C 56.1 0.1 1 36 4 7 TYR CB C 40.0 0.1 1 37 4 7 TYR CD1 C 58.2 0.1 3 38 4 7 TYR CD2 C 58.2 0.1 3 39 4 7 TYR N N 119.6 0.1 1 40 5 8 LYS H H 9.15 0.01 1 41 5 8 LYS HA H 4.55 0.01 1 42 5 8 LYS HB2 H 1.58 0.01 1 43 5 8 LYS HB3 H 1.75 0.01 1 44 5 8 LYS HG2 H 1.33 0.01 1 45 5 8 LYS HG3 H 1.46 0.01 1 46 5 8 LYS HE2 H 3.0 0.01 2 47 5 8 LYS HE3 H 3.0 0.01 2 48 5 8 LYS C C 175.7 0.1 1 49 5 8 LYS CA C 55.0 0.1 1 50 5 8 LYS CB C 33.5 0.1 1 51 5 8 LYS CG C 24.7 0.1 1 52 5 8 LYS N N 120.3 0.1 1 53 6 9 THR H H 9.22 0.01 1 54 6 9 THR HA H 4.45 0.01 1 55 6 9 THR HB H 4.45 0.01 1 56 6 9 THR HG2 H 1.49 0.01 1 57 6 9 THR C C 174.7 0.1 1 58 6 9 THR CA C 63.7 0.1 1 59 6 9 THR CB C 68.8 0.1 1 60 6 9 THR N N 120.3 0.1 1 61 7 10 GLY H H 9.32 0.01 1 62 7 10 GLY HA2 H 3.13 0.01 1 63 7 10 GLY HA3 H 5.91 0.01 1 64 7 10 GLY C C 171.1 0.1 1 65 7 10 GLY CA C 44.0 0.1 1 66 7 10 GLY N N 117.0 0.1 1 67 8 11 LEU H H 8.31 0.01 1 68 8 11 LEU HA H 4.70 0.01 1 69 8 11 LEU HB2 H -0.31 0.01 1 70 8 11 LEU HB3 H 1.25 0.01 1 71 8 11 LEU HG H 1.10 0.01 1 72 8 11 LEU HD1 H 0.68 0.01 1 73 8 11 LEU HD2 H 0.76 0.01 1 74 8 11 LEU C C 172.8 0.1 1 75 8 11 LEU CA C 52.5 0.1 1 76 8 11 LEU CB C 41.7 0.1 1 77 8 11 LEU CG C 27.1 0.1 1 78 8 11 LEU CD1 C 23.6 0.1 1 79 8 11 LEU CD2 C 25.9 0.1 1 80 8 11 LEU N N 123.5 0.1 1 81 9 12 LEU H H 8.36 0.01 1 82 9 12 LEU HA H 4.72 0.01 1 83 9 12 LEU HB2 H 0.01 0.01 1 84 9 12 LEU HB3 H 1.40 0.01 1 85 9 12 LEU HG H 0.92 0.01 1 86 9 12 LEU HD1 H 0.22 0.01 1 87 9 12 LEU HD2 H 0.30 0.01 1 88 9 12 LEU C C 172.6 0.1 1 89 9 12 LEU CA C 52.3 0.1 1 90 9 12 LEU CB C 41.7 0.1 1 91 9 12 LEU CG C 25.9 0.1 1 92 9 12 LEU CD1 C 22.4 0.1 1 93 9 12 LEU CD2 C 25.4 0.1 1 94 9 12 LEU N N 129.8 0.1 1 95 10 13 LEU H H 9.06 0.01 1 96 10 13 LEU HA H 5.41 0.01 1 97 10 13 LEU HB2 H 1.41 0.01 1 98 10 13 LEU HB3 H 1.71 0.01 1 99 10 13 LEU HG H 1.58 0.01 1 100 10 13 LEU HD1 H 0.89 0.01 1 101 10 13 LEU HD2 H 0.92 0.01 1 102 10 13 LEU C C 174.9 0.1 1 103 10 13 LEU CA C 51.6 0.1 1 104 10 13 LEU CB C 44.7 0.1 1 105 10 13 LEU CG C 26.5 0.1 1 106 10 13 LEU CD1 C 25.3 0.1 2 107 10 13 LEU CD2 C 25.3 0.1 2 108 10 13 LEU N N 128.9 0.1 1 109 11 14 ILE H H 8.78 0.01 1 110 11 14 ILE HA H 4.76 0.01 1 111 11 14 ILE HB H 1.75 0.01 1 112 11 14 ILE HG12 H 0.73 0.01 1 113 11 14 ILE HG13 H 1.51 0.01 1 114 11 14 ILE HG2 H 0.82 0.01 1 115 11 14 ILE HD1 H 0.66 0.01 1 116 11 14 ILE C C 174.9 0.1 1 117 11 14 ILE CA C 59.8 0.1 1 118 11 14 ILE CB C 41.1 0.1 1 119 11 14 ILE CG2 C 17.7 0.1 1 120 11 14 ILE CD1 C 13.0 0.1 1 121 11 14 ILE N N 121.3 0.1 1 122 12 15 HIS H H 8.30 0.01 1 123 12 15 HIS HA H 4.86 0.01 1 124 12 15 HIS HB2 H 3.12 0.01 1 125 12 15 HIS HB3 H 3.43 0.01 1 126 12 15 HIS HD2 H 7.44 0.01 1 127 12 15 HIS HE1 H 7.86 0.01 1 128 12 15 HIS C C 174.3 0.1 1 129 12 15 HIS CA C 55.3 0.1 1 130 12 15 HIS CB C 32.4 0.1 1 131 12 15 HIS CD2 C 43.6 0.1 1 132 12 15 HIS N N 129.5 0.1 1 133 13 16 PRO HA H 4.26 0.01 1 134 13 16 PRO HB2 H 1.98 0.01 1 135 13 16 PRO HB3 H 2.34 0.01 1 136 13 16 PRO HG2 H 1.83 0.01 1 137 13 16 PRO HG3 H 1.91 0.01 1 138 13 16 PRO HD2 H 3.59 0.01 1 139 13 16 PRO HD3 H 3.86 0.01 1 140 13 16 PRO C C 177.8 0.1 1 141 13 16 PRO CA C 64.7 0.1 1 142 13 16 PRO CB C 31.2 0.1 1 143 13 16 PRO CD C 49.3 0.1 1 144 14 17 ALA H H 11.43 0.01 1 145 14 17 ALA HA H 4.40 0.01 1 146 14 17 ALA HB H 1.58 0.01 1 147 14 17 ALA C C 179.7 0.1 1 148 14 17 ALA CA C 53.9 0.1 1 149 14 17 ALA CB C 17.7 0.1 1 150 14 17 ALA N N 125.8 0.1 1 151 15 18 VAL H H 8.45 0.01 1 152 15 18 VAL HA H 3.95 0.01 1 153 15 18 VAL HB H 2.32 0.01 1 154 15 18 VAL HG1 H 0.85 0.01 1 155 15 18 VAL HG2 H 0.93 0.01 1 156 15 18 VAL C C 176.6 0.1 1 157 15 18 VAL CA C 62.9 0.1 1 158 15 18 VAL CB C 30.6 0.1 1 159 15 18 VAL CG1 C 21.8 0.1 1 160 15 18 VAL CG2 C 23.0 0.1 1 161 15 18 VAL N N 117.6 0.1 1 162 16 19 THR H H 7.60 0.01 1 163 16 19 THR HA H 3.95 0.01 1 164 16 19 THR HB H 4.32 0.01 1 165 16 19 THR HG2 H 1.35 0.01 1 166 16 19 THR C C 175.3 0.1 1 167 16 19 THR CA C 64.2 0.1 1 168 16 19 THR CB C 68.2 0.1 1 169 16 19 THR CG2 C 21.2 0.1 1 170 16 19 THR N N 111.5 0.1 1 171 17 20 THR H H 7.35 0.01 1 172 17 20 THR HA H 4.39 0.01 1 173 17 20 THR HB H 4.47 0.01 1 174 17 20 THR HG2 H 1.32 0.01 1 175 17 20 THR C C 174.0 0.1 1 176 17 20 THR CA C 62.3 0.1 1 177 17 20 THR CB C 68.2 0.1 1 178 17 20 THR CG2 C 21.2 0.1 1 179 17 20 THR N N 111.0 0.1 1 180 18 21 THR H H 7.82 0.01 1 181 18 21 THR HA H 4.90 0.01 1 182 18 21 THR HB H 4.63 0.01 1 183 18 21 THR HG2 H 1.15 0.01 1 184 18 21 THR C C 174.1 0.1 1 185 18 21 THR CA C 56.9 0.1 1 186 18 21 THR CB C 69.2 0.1 1 187 18 21 THR CG2 C 18.9 0.1 1 188 18 21 THR N N 113.3 0.1 1 189 19 22 PRO HA H 4.28 0.01 1 190 19 22 PRO HB2 H 2.08 0.01 1 191 19 22 PRO HB3 H 2.37 0.01 1 192 19 22 PRO HG2 H 1.91 0.01 1 193 19 22 PRO HG3 H 2.00 0.01 1 194 19 22 PRO HD2 H 3.45 0.01 1 195 19 22 PRO HD3 H 3.79 0.01 1 196 19 22 PRO C C 177.7 0.1 1 197 19 22 PRO CA C 64.4 0.1 1 198 19 22 PRO CB C 31.2 0.1 1 199 19 22 PRO CD C 50.0 0.1 1 200 20 23 GLU H H 9.82 0.01 1 201 20 23 GLU HA H 4.13 0.01 1 202 20 23 GLU HB2 H 2.07 0.01 2 203 20 23 GLU HB3 H 2.07 0.01 2 204 20 23 GLU HG2 H 2.30 0.01 1 205 20 23 GLU HG3 H 2.36 0.01 1 206 20 23 GLU C C 177.3 0.1 1 207 20 23 GLU CA C 58.8 0.1 1 208 20 23 GLU N N 121.7 0.1 1 209 21 24 LEU H H 7.82 0.01 1 210 21 24 LEU HA H 4.27 0.01 1 211 21 24 LEU HB2 H 1.78 0.01 2 212 21 24 LEU HB3 H 1.78 0.01 2 213 21 24 LEU HG H 1.66 0.01 1 214 21 24 LEU HD1 H 0.88 0.01 1 215 21 24 LEU HD2 H 0.99 0.01 1 216 21 24 LEU C C 179.9 0.1 1 217 21 24 LEU CA C 57.3 0.1 1 218 21 24 LEU CD1 C 22.4 0.1 1 219 21 24 LEU CD2 C 23.1 0.1 1 220 21 24 LEU N N 121.5 0.1 1 221 22 25 VAL H H 7.35 0.01 1 222 22 25 VAL HA H 3.21 0.01 1 223 22 25 VAL HB H 2.26 0.01 1 224 22 25 VAL HG1 H 0.75 0.01 1 225 22 25 VAL HG2 H 0.82 0.01 1 226 22 25 VAL C C 177.0 0.1 1 227 22 25 VAL CA C 66.1 0.1 1 228 22 25 VAL CB C 31.2 0.1 1 229 22 25 VAL CG1 C 20.6 0.1 1 230 22 25 VAL CG2 C 21.8 0.1 1 231 22 25 VAL N N 121.7 0.1 1 232 23 26 GLU H H 7.76 0.01 1 233 23 26 GLU HA H 4.05 0.01 1 234 23 26 GLU HB2 H 2.05 0.01 2 235 23 26 GLU HB3 H 2.05 0.01 2 236 23 26 GLU HG2 H 2.30 0.01 1 237 23 26 GLU HG3 H 2.36 0.01 1 238 23 26 GLU C C 179.1 0.1 1 239 23 26 GLU CA C 58.8 0.1 1 240 23 26 GLU CG C 34.7 0.1 1 241 23 26 GLU N N 119.5 0.1 1 242 24 27 ASN H H 8.73 0.01 1 243 24 27 ASN HA H 4.56 0.01 1 244 24 27 ASN HB2 H 2.83 0.01 1 245 24 27 ASN HB3 H 2.92 0.01 1 246 24 27 ASN HD21 H 7.00 0.01 1 247 24 27 ASN HD22 H 7.66 0.01 1 248 24 27 ASN C C 177.1 0.1 1 249 24 27 ASN CA C 55.5 0.1 1 250 24 27 ASN CB C 37.6 0.1 1 251 24 27 ASN N N 119.3 0.1 1 252 24 27 ASN ND2 N 112.6 0.1 1 253 25 28 THR H H 7.85 0.01 1 254 25 28 THR HA H 3.96 0.01 1 255 25 28 THR HB H 4.23 0.01 1 256 25 28 THR HG2 H 0.94 0.01 1 257 25 28 THR C C 175.9 0.1 1 258 25 28 THR CA C 67.0 0.1 1 259 25 28 THR CB C 67.6 0.1 1 260 25 28 THR CG2 C 19.5 0.1 1 261 25 28 THR N N 119.1 0.1 1 262 26 29 LYS H H 8.31 0.01 1 263 26 29 LYS HA H 4.07 0.01 1 264 26 29 LYS HB2 H 1.98 0.01 1 265 26 29 LYS HB3 H 2.02 0.01 1 266 26 29 LYS HG2 H 1.48 0.01 2 267 26 29 LYS HG3 H 1.48 0.01 2 268 26 29 LYS HD2 H 1.65 0.01 2 269 26 29 LYS HD3 H 1.65 0.01 2 270 26 29 LYS C C 178.3 0.1 1 271 26 29 LYS CA C 60.4 0.1 1 272 26 29 LYS CB C 31.2 0.1 1 273 26 29 LYS CG C 25.9 0.1 1 274 26 29 LYS N N 122.5 0.1 1 275 27 30 ALA H H 8.29 0.01 1 276 27 30 ALA HA H 4.28 0.01 1 277 27 30 ALA HB H 1.60 0.01 1 278 27 30 ALA C C 180.3 0.1 1 279 27 30 ALA CA C 54.9 0.1 1 280 27 30 ALA CB C 42.3 0.1 1 281 27 30 ALA N N 124.2 0.1 1 282 28 31 GLN H H 8.33 0.01 1 283 28 31 GLN HA H 4.17 0.01 1 284 28 31 GLN HB2 H 2.23 0.01 2 285 28 31 GLN HB3 H 2.23 0.01 2 286 28 31 GLN HG2 H 2.48 0.01 1 287 28 31 GLN HG3 H 2.62 0.01 1 288 28 31 GLN HE21 H 6.92 0.01 1 289 28 31 GLN HE22 H 7.46 0.01 1 290 28 31 GLN C C 178.6 0.1 1 291 28 31 GLN CA C 57.9 0.1 1 292 28 31 GLN CB C 27.7 0.1 1 293 28 31 GLN CG C 35.5 0.1 1 294 28 31 GLN N N 119.4 0.1 1 295 28 31 GLN NE2 N 112.0 0.1 1 296 29 32 ALA H H 8.15 0.01 1 297 29 32 ALA HA H 4.08 0.01 1 298 29 32 ALA HB H 1.33 0.01 1 299 29 32 ALA C C 179.3 0.1 1 300 29 32 ALA CA C 54.4 0.1 1 301 29 32 ALA CB C 17.7 0.1 1 302 29 32 ALA N N 123.5 0.1 1 303 30 33 ALA H H 8.05 0.01 1 304 30 33 ALA HA H 4.27 0.01 1 305 30 33 ALA HB H 1.63 0.01 1 306 30 33 ALA C C 181.5 0.1 1 307 30 33 ALA CA C 54.9 0.1 1 308 30 33 ALA CB C 16.5 0.1 1 309 30 33 ALA N N 122.0 0.1 1 310 31 34 SER H H 7.76 0.01 1 311 31 34 SER HA H 4.24 0.01 1 312 31 34 SER HB2 H 4.07 0.01 2 313 31 34 SER HB3 H 4.07 0.01 2 314 31 34 SER C C 174.4 0.1 1 315 31 34 SER CA C 60.8 0.1 1 316 31 34 SER N N 115.9 0.1 1 317 32 35 LYS H H 7.44 0.01 1 318 32 35 LYS HA H 4.51 0.01 1 319 32 35 LYS HB2 H 1.75 0.01 1 320 32 35 LYS HB3 H 2.09 0.01 1 321 32 35 LYS HG2 H 1.49 0.01 2 322 32 35 LYS HG3 H 1.49 0.01 2 323 32 35 LYS C C 174.2 0.1 1 324 32 35 LYS CA C 56.6 0.1 1 325 32 35 LYS N N 121.5 0.1 1 326 33 36 LYS H H 7.88 0.01 1 327 33 36 LYS HA H 3.55 0.01 1 328 33 36 LYS HB2 H 1.85 0.01 1 329 33 36 LYS HB3 H 2.09 0.01 1 330 33 36 LYS HG2 H 1.17 0.01 1 331 33 36 LYS HG3 H 1.30 0.01 1 332 33 36 LYS HD2 H 1.47 0.01 1 333 33 36 LYS HD3 H 1.54 0.01 1 334 33 36 LYS HE2 H 2.91 0.01 2 335 33 36 LYS HE3 H 2.91 0.01 2 336 33 36 LYS C C 173.4 0.1 1 337 33 36 LYS CA C 56.6 0.1 1 338 33 36 LYS CB C 28.3 0.1 1 339 33 36 LYS CG C 24.7 0.1 1 340 33 36 LYS CD C 28.3 0.1 1 341 33 36 LYS CE C 41.7 0.1 1 342 33 36 LYS N N 113.7 0.1 1 343 34 37 VAL H H 7.87 0.01 1 344 34 37 VAL HA H 4.18 0.01 1 345 34 37 VAL HB H 1.52 0.01 1 346 34 37 VAL HG1 H -0.11 0.01 1 347 34 37 VAL HG2 H 0.79 0.01 1 348 34 37 VAL C C 173.9 0.1 1 349 34 37 VAL CA C 61.3 0.1 1 350 34 37 VAL CB C 32.9 0.1 1 351 34 37 VAL CG1 C 19.5 0.1 1 352 34 37 VAL CG2 C 21.2 0.1 1 353 34 37 VAL N N 120.2 0.1 1 354 35 38 LYS H H 8.49 0.01 1 355 35 38 LYS HA H 4.24 0.01 1 356 35 38 LYS HB2 H 1.27 0.01 1 357 35 38 LYS HB3 H 1.60 0.01 1 358 35 38 LYS HG2 H 1.03 0.01 1 359 35 38 LYS C C 174.5 0.1 1 360 35 38 LYS CA C 53.5 0.1 1 361 35 38 LYS CB C 34.1 0.1 1 362 35 38 LYS CG C 24.2 0.1 1 363 35 38 LYS N N 127.6 0.1 1 364 36 39 PHE H H 9.29 0.01 1 365 36 39 PHE HA H 4.82 0.01 1 366 36 39 PHE HB2 H 2.77 0.01 1 367 36 39 PHE HB3 H 2.86 0.01 1 368 36 39 PHE HD1 H 6.90 0.01 3 369 36 39 PHE HD2 H 6.90 0.01 3 370 36 39 PHE HE1 H 6.83 0.01 3 371 36 39 PHE HE2 H 6.83 0.01 3 372 36 39 PHE C C 175.3 0.1 1 373 36 39 PHE CA C 56.4 0.1 1 374 36 39 PHE CB C 36.5 0.1 1 375 36 39 PHE CD1 C 55.3 0.1 3 376 36 39 PHE CD2 C 55.3 0.1 3 377 36 39 PHE N N 126.7 0.1 1 378 37 40 VAL H H 8.60 0.01 1 379 37 40 VAL HA H 4.14 0.01 1 380 37 40 VAL HB H 2.38 0.01 1 381 37 40 VAL HG1 H 1.14 0.01 1 382 37 40 VAL HG2 H 1.23 0.01 1 383 37 40 VAL C C 173.7 0.1 1 384 37 40 VAL CA C 62.3 0.1 1 385 37 40 VAL CB C 31.2 0.1 1 386 37 40 VAL CG1 C 21.2 0.1 1 387 37 40 VAL CG2 C 19.5 0.1 1 388 37 40 VAL N N 123.5 0.1 1 389 38 41 ASP H H 7.33 0.01 1 390 38 41 ASP HA H 4.93 0.01 1 391 38 41 ASP HB2 H 1.91 0.01 1 392 38 41 ASP HB3 H 2.23 0.01 1 393 38 41 ASP C C 172.9 0.1 1 394 38 41 ASP CA C 52.4 0.1 1 395 38 41 ASP CB C 45.8 0.1 1 396 38 41 ASP N N 117.7 0.1 1 397 39 42 GLN H H 7.96 0.01 1 398 39 42 GLN HA H 5.41 0.01 1 399 39 42 GLN HB2 H 1.71 0.01 1 400 39 42 GLN HB3 H 1.80 0.01 1 401 39 42 GLN HG2 H 1.93 0.01 2 402 39 42 GLN HG3 H 1.93 0.01 2 403 39 42 GLN HE21 H 6.77 0.01 1 404 39 42 GLN HE22 H 7.70 0.01 1 405 39 42 GLN C C 173.3 0.1 1 406 39 42 GLN CA C 53.0 0.1 1 407 39 42 GLN CB C 30.0 0.1 1 408 39 42 GLN CG C 33.5 0.1 1 409 39 42 GLN N N 121.7 0.1 1 410 39 42 GLN NE2 N 113.0 0.1 1 411 40 43 PHE H H 8.39 0.01 1 412 40 43 PHE HA H 5.47 0.01 1 413 40 43 PHE HB2 H 2.46 0.01 1 414 40 43 PHE HB3 H 3.13 0.01 1 415 40 43 PHE HD1 H 7.13 0.01 3 416 40 43 PHE HD2 H 7.13 0.01 3 417 40 43 PHE HE1 H 7.25 0.01 3 418 40 43 PHE HE2 H 7.25 0.01 3 419 40 43 PHE C C 174.5 0.1 1 420 40 43 PHE CA C 53.4 0.1 1 421 40 43 PHE CB C 42.9 0.1 1 422 40 43 PHE CD1 C 57.1 0.1 3 423 40 43 PHE CD2 C 57.1 0.1 3 424 40 43 PHE CE1 C 55.3 0.1 3 425 40 43 PHE CE2 C 55.3 0.1 3 426 40 43 PHE N N 121.0 0.1 1 427 41 44 LEU H H 8.69 0.01 1 428 41 44 LEU HA H 4.90 0.01 1 429 41 44 LEU HB2 H 1.74 0.01 1 430 41 44 LEU HB3 H 1.96 0.01 1 431 41 44 LEU HG H 1.78 0.01 1 432 41 44 LEU HD1 H 0.95 0.01 1 433 41 44 LEU HD2 H 1.04 0.01 1 434 41 44 LEU C C 179.5 0.1 1 435 41 44 LEU CA C 53.9 0.1 1 436 41 44 LEU CB C 42.3 0.1 1 437 41 44 LEU CD1 C 23.6 0.1 1 438 41 44 LEU CD2 C 24.7 0.1 1 439 41 44 LEU N N 124.1 0.1 1 440 42 45 ILE H H 8.79 0.01 1 441 42 45 ILE HA H 3.96 0.01 1 442 42 45 ILE HB H 1.70 0.01 1 443 42 45 ILE HG12 H 1.23 0.01 1 444 42 45 ILE HG13 H 1.28 0.01 1 445 42 45 ILE HG2 H 0.91 0.01 1 446 42 45 ILE HD1 H 0.61 0.01 1 447 42 45 ILE C C 175.1 0.1 1 448 42 45 ILE CA C 62.8 0.1 1 449 42 45 ILE CB C 38.2 0.1 1 450 42 45 ILE CG1 C 17.1 0.1 1 451 42 45 ILE CD1 C 14.9 0.1 1 452 42 45 ILE N N 123.3 0.1 1 453 43 46 ASN H H 8.50 0.01 1 454 43 46 ASN HA H 4.35 0.01 1 455 43 46 ASN HB2 H 2.74 0.01 1 456 43 46 ASN HB3 H 2.86 0.01 1 457 43 46 ASN C C 176.0 0.1 1 458 43 46 ASN CA C 55.5 0.1 1 459 43 46 ASN CB C 36.5 0.1 1 460 43 46 ASN N N 118.0 0.1 1 461 44 47 LYS H H 7.21 0.01 1 462 44 47 LYS HA H 4.47 0.01 1 463 44 47 LYS HB2 H 1.78 0.01 1 464 44 47 LYS HB3 H 1.93 0.01 1 465 44 47 LYS HG2 H 1.45 0.01 2 466 44 47 LYS HG3 H 1.45 0.01 2 467 44 47 LYS HD2 H 1.66 0.01 2 468 44 47 LYS HD3 H 1.66 0.01 2 469 44 47 LYS C C 176.6 0.1 1 470 44 47 LYS CA C 55.8 0.1 1 471 44 47 LYS CG C 24.2 0.1 1 472 44 47 LYS N N 118.2 0.1 1 473 45 48 LEU H H 7.07 0.01 1 474 45 48 LEU HA H 4.43 0.01 1 475 45 48 LEU HB2 H 1.49 0.01 1 476 45 48 LEU HB3 H 1.72 0.01 1 477 45 48 LEU HG H 1.61 0.01 1 478 45 48 LEU HD1 H 0.79 0.01 1 479 45 48 LEU HD2 H 0.81 0.01 1 480 45 48 LEU C C 179.4 0.1 1 481 45 48 LEU CA C 56.3 0.1 1 482 45 48 LEU CB C 41.7 0.1 1 483 45 48 LEU CG C 28.4 0.1 1 484 45 48 LEU CD2 C 24.1 0.1 1 485 45 48 LEU N N 118.3 0.1 1 486 46 49 ASN H H 8.14 0.01 1 487 46 49 ASN HA H 4.36 0.01 1 488 46 49 ASN HB2 H 2.49 0.01 1 489 46 49 ASN HB3 H 2.80 0.01 1 490 46 49 ASN HD21 H 6.46 0.01 1 491 46 49 ASN HD22 H 7.54 0.01 1 492 46 49 ASN C C 175.4 0.1 1 493 46 49 ASN CA C 55.4 0.1 1 494 46 49 ASN CB C 38.8 0.1 1 495 46 49 ASN N N 118.2 0.1 1 496 46 49 ASN ND2 N 111.4 0.1 1 497 47 50 ASP H H 7.85 0.01 1 498 47 50 ASP HA H 4.60 0.01 1 499 47 50 ASP HB2 H 2.51 0.01 1 500 47 50 ASP HB3 H 3.09 0.01 1 501 47 50 ASP C C 176.8 0.01 1 502 47 50 ASP CA C 53.0 0.1 1 503 47 50 ASP CB C 40.0 0.1 1 504 47 50 ASP N N 115.8 0.1 1 505 48 51 GLY H H 7.40 0.01 1 506 48 51 GLY HA2 H 3.82 0.01 1 507 48 51 GLY HA3 H 4.15 0.01 1 508 48 51 GLY C C 174.1 0.1 1 509 48 51 GLY CA C 44.9 0.1 1 510 48 51 GLY N N 107.0 0.1 1 511 49 52 SER H H 8.70 0.01 1 512 49 52 SER HA H 4.17 0.01 1 513 49 52 SER HB2 H 3.84 0.01 1 514 49 52 SER HB3 H 4.05 0.01 1 515 49 52 SER C C 173.5 0.1 1 516 49 52 SER CA C 60.9 0.1 1 517 49 52 SER N N 118.4 0.1 1 518 50 53 ILE H H 7.41 0.01 1 519 50 53 ILE HA H 4.18 0.01 1 520 50 53 ILE HB H 1.12 0.01 1 521 50 53 ILE HG12 H 0.74 0.01 1 522 50 53 ILE HG13 H 0.94 0.01 1 523 50 53 ILE HG2 H 0.02 0.01 1 524 50 53 ILE HD1 H 0.34 0.01 1 525 50 53 ILE C C 173.7 0.1 1 526 50 53 ILE CA C 58.8 0.1 1 527 50 53 ILE CB C 40.0 0.1 1 528 50 53 ILE CG1 C 25.9 0.1 1 529 50 53 ILE CG2 C 15.9 0.1 1 530 50 53 ILE CD1 C 11.8 0.1 1 531 50 53 ILE N N 120.5 0.1 1 532 51 54 THR H H 8.11 0.01 1 533 51 54 THR HA H 4.32 0.01 1 534 51 54 THR HB H 3.98 0.01 1 535 51 54 THR HG2 H 1.13 0.01 1 536 51 54 THR C C 172.8 0.1 1 537 51 54 THR CA C 59.7 0.1 1 538 51 54 THR CB C 70.4 0.1 1 539 51 54 THR CG2 C 21.2 0.1 1 540 51 54 THR N N 119.9 0.1 1 541 52 55 LEU H H 8.91 0.01 1 542 52 55 LEU HA H 4.82 0.01 1 543 52 55 LEU HB2 H 1.63 0.01 1 544 52 55 LEU HB3 H 1.88 0.01 1 545 52 55 LEU HG H 1.63 0.01 1 546 52 55 LEU HD1 H 0.93 0.01 1 547 52 55 LEU HD2 H 1.03 0.01 1 548 52 55 LEU C C 176.8 0.1 1 549 52 55 LEU CA C 52.8 0.1 1 550 52 55 LEU CB C 42.3 0.1 1 551 52 55 LEU CG C 26.5 0.1 1 552 52 55 LEU CD2 C 23.0 0.1 1 553 52 55 LEU N N 124.5 0.1 1 554 53 56 GLU H H 8.96 0.01 1 555 53 56 GLU HA H 4.09 0.01 1 556 53 56 GLU HB2 H 1.80 0.01 1 557 53 56 GLU HB3 H 1.91 0.01 1 558 53 56 GLU HG2 H 2.23 0.01 1 559 53 56 GLU HG3 H 2.31 0.01 1 560 53 56 GLU C C 174.2 0.1 1 561 53 56 GLU CA C 55.4 0.1 1 562 53 56 GLU CB C 30.0 0.1 1 563 53 56 GLU CG C 37.0 0.1 1 564 53 56 GLU N N 125.2 0.1 1 565 54 57 ASN H H 8.24 0.01 1 566 54 57 ASN HA H 4.43 0.01 1 567 54 57 ASN HB2 H 2.60 0.01 1 568 54 57 ASN HB3 H 2.66 0.01 1 569 54 57 ASN HD21 H 6.97 0.01 1 570 54 57 ASN HD22 H 7.63 0.01 1 571 54 57 ASN C C 175.0 0.1 1 572 54 57 ASN CA C 52.8 0.1 1 573 54 57 ASN CB C 38.8 0.1 1 574 54 57 ASN N N 119.9 0.1 1 575 54 57 ASN ND2 N 112.6 0.1 1 576 55 58 ALA H H 9.14 0.01 1 577 55 58 ALA HA H 3.29 0.01 1 578 55 58 ALA HB H 1.32 0.01 1 579 55 58 ALA C C 173.2 0.1 1 580 55 58 ALA CA C 52.3 0.1 1 581 55 58 ALA CB C 16.5 0.1 1 582 55 58 ALA N N 123.8 0.1 1 583 56 59 LYS H H 7.45 0.01 1 584 56 59 LYS HA H 4.06 0.01 1 585 56 59 LYS HB2 H 0.63 0.01 1 586 56 59 LYS HB3 H 1.19 0.01 1 587 56 59 LYS HG2 H 0.37 0.01 1 588 56 59 LYS HG3 H 1.00 0.01 1 589 56 59 LYS HD2 H 1.46 0.01 1 590 56 59 LYS HD3 H 1.53 0.01 1 591 56 59 LYS HE2 H 2.88 0.01 2 592 56 59 LYS HE3 H 2.88 0.01 2 593 56 59 LYS C C 176.4 0.1 1 594 56 59 LYS CA C 57.0 0.1 1 595 56 59 LYS CB C 34.7 0.1 1 596 56 59 LYS CG C 25.3 0.1 1 597 56 59 LYS N N 118.6 0.1 1 598 57 60 TYR H H 8.30 0.01 1 599 57 60 TYR HA H 4.71 0.01 1 600 57 60 TYR HB2 H 2.62 0.01 1 601 57 60 TYR HB3 H 3.50 0.01 1 602 57 60 TYR HD1 H 6.83 0.01 3 603 57 60 TYR HD2 H 6.83 0.01 3 604 57 60 TYR HE1 H 6.88 0.01 3 605 57 60 TYR HE2 H 6.88 0.01 3 606 57 60 TYR C C 175.1 0.1 1 607 57 60 TYR CA C 57.0 0.1 1 608 57 60 TYR CB C 40.0 0.1 1 609 57 60 TYR N N 115.1 0.1 1 610 58 61 GLU H H 9.35 0.01 1 611 58 61 GLU HA H 4.49 0.01 1 612 58 61 GLU HB2 H 2.02 0.01 1 613 58 61 GLU HB3 H 2.30 0.01 1 614 58 61 GLU HG2 H 2.54 0.01 2 615 58 61 GLU HG3 H 2.54 0.01 2 616 58 61 GLU C C 175.9 0.1 1 617 58 61 GLU CA C 57.4 0.1 1 618 58 61 GLU N N 120.2 0.1 1 619 59 62 THR H H 7.78 0.01 1 620 59 62 THR HA H 5.68 0.01 1 621 59 62 THR HB H 4.04 0.01 1 622 59 62 THR HG2 H 1.05 0.01 1 623 59 62 THR C C 170.6 0.1 1 624 59 62 THR CA C 60.0 0.1 1 625 59 62 THR CB C 69.8 0.1 1 626 59 62 THR CG2 C 18.9 0.1 1 627 59 62 THR N N 114.5 0.1 1 628 60 63 VAL H H 9.20 0.01 1 629 60 63 VAL HA H 5.00 0.01 1 630 60 63 VAL HB H 2.03 0.01 1 631 60 63 VAL HG1 H 0.80 0.01 1 632 60 63 VAL HG2 H 1.00 0.01 1 633 60 63 VAL C C 172.6 0.1 1 634 60 63 VAL CA C 60.4 0.1 1 635 60 63 VAL CB C 34.7 0.1 1 636 60 63 VAL CG1 C 20.6 0.1 1 637 60 63 VAL CG2 C 20.0 0.1 1 638 60 63 VAL N N 129.8 0.1 1 639 61 64 HIS H H 9.28 0.01 1 640 61 64 HIS HA H 5.31 0.01 1 641 61 64 HIS HB2 H 2.82 0.01 1 642 61 64 HIS HB3 H 3.06 0.01 1 643 61 64 HIS HD2 H 6.61 0.01 1 644 61 64 HIS HE1 H 7.68 0.01 1 645 61 64 HIS C C 172.8 0.1 1 646 61 64 HIS CA C 53.6 0.1 1 647 61 64 HIS CB C 34.7 0.1 1 648 61 64 HIS N N 128.9 0.1 1 649 62 65 TYR H H 8.92 0.01 1 650 62 65 TYR HA H 5.71 0.01 1 651 62 65 TYR HB2 H 2.47 0.01 1 652 62 65 TYR HB3 H 2.73 0.01 1 653 62 65 TYR HD1 H 6.81 0.01 3 654 62 65 TYR HD2 H 6.81 0.01 3 655 62 65 TYR HE1 H 6.62 0.01 3 656 62 65 TYR HE2 H 6.62 0.01 3 657 62 65 TYR C C 172.5 0.1 1 658 62 65 TYR CA C 54.0 0.1 1 659 62 65 TYR CB C 38.2 0.1 1 660 62 65 TYR CD1 C 57.1 0.1 3 661 62 65 TYR CD2 C 57.1 0.1 3 662 62 65 TYR CE1 C 42.4 0.1 3 663 62 65 TYR CE2 C 42.4 0.1 3 664 62 65 TYR N N 126.4 0.1 1 665 63 66 LEU H H 8.93 0.01 1 666 63 66 LEU HA H 4.49 0.01 1 667 63 66 LEU HB2 H 1.13 0.01 1 668 63 66 LEU HB3 H 1.70 0.01 1 669 63 66 LEU HG H 1.37 0.01 1 670 63 66 LEU HD1 H 0.70 0.01 1 671 63 66 LEU HD2 H 0.82 0.01 1 672 63 66 LEU C C 172.5 0.1 1 673 63 66 LEU CA C 52.8 0.1 1 674 63 66 LEU CB C 44.1 0.1 1 675 63 66 LEU CD1 C 26.0 0.1 1 676 63 66 LEU CD2 C 23.0 0.1 1 677 63 66 LEU N N 132.5 0.1 1 678 64 67 THR H H 7.76 0.01 1 679 64 67 THR HA H 4.56 0.01 1 680 64 67 THR HB H 3.85 0.01 1 681 64 67 THR HG2 H 0.89 0.01 1 682 64 67 THR C C 170.8 0.1 1 683 64 67 THR CA C 55.6 0.1 1 684 64 67 THR CB C 68.7 0.1 1 685 64 67 THR CG2 C 20.6 0.1 1 686 64 67 THR N N 117.0 0.1 1 687 65 68 PRO HD2 H 3.02 0.01 1 688 65 68 PRO HD3 H 3.35 0.01 1 689 66 69 GLU HA H 4.47 0.01 1 690 66 69 GLU HB2 H 2.03 0.01 2 691 66 69 GLU HB3 H 2.03 0.01 2 692 66 69 GLU C C 176.6 0.1 1 693 66 69 GLU CA C 54.9 0.1 1 694 67 70 ALA H H 8.31 0.01 1 695 67 70 ALA HA H 4.10 0.01 1 696 67 70 ALA HB H 1.83 0.01 1 697 67 70 ALA C C 174.5 0.1 1 698 67 70 ALA CA C 52.8 0.1 1 699 67 70 ALA N N 119.0 0.1 1 700 68 71 GLN H H 8.24 0.01 1 701 68 71 GLN HA H 4.43 0.01 1 702 68 71 GLN HB2 H 2.03 0.01 1 703 68 71 GLN HB3 H 2.15 0.01 1 704 68 71 GLN HG2 H 2.36 0.01 2 705 68 71 GLN HG3 H 2.36 0.01 2 706 68 71 GLN HE21 H 6.88 0.01 1 707 68 71 GLN HE22 H 7.52 0.01 1 708 68 71 GLN C C 175.4 0.1 1 709 68 71 GLN CA C 55.4 0.1 1 710 68 71 GLN CB C 28.3 0.1 1 711 68 71 GLN CG C 33.5 0.1 1 712 68 71 GLN N N 120.7 0.1 1 713 68 71 GLN NE2 N 112.9 0.1 1 714 69 72 THR H H 8.23 0.01 1 715 69 72 THR HA H 4.25 0.01 1 716 69 72 THR HB H 4.20 0.01 1 717 69 72 THR C C 173.7 0.1 1 718 69 72 THR CA C 61.7 0.1 1 719 69 72 THR N N 116.4 0.1 1 720 70 73 ASP H H 8.22 0.01 1 721 70 73 ASP HA H 4.79 0.01 1 722 70 73 ASP HB2 H 2.57 0.01 1 723 70 73 ASP HB3 H 2.84 0.01 1 724 70 73 ASP C C 175.1 0.1 1 725 70 73 ASP CA C 53.4 0.1 1 726 70 73 ASP CB C 41.7 0.1 1 727 70 73 ASP N N 122.2 0.1 1 728 71 74 ILE H H 7.44 0.01 1 729 71 74 ILE HA H 3.96 0.01 1 730 71 74 ILE HB H 1.86 0.01 1 731 71 74 ILE HG12 H 1.68 0.01 2 732 71 74 ILE HG13 H 1.68 0.01 2 733 71 74 ILE HG2 H 1.00 0.01 1 734 71 74 ILE HD1 H 0.89 0.01 1 735 71 74 ILE C C 175.9 0.1 1 736 71 74 ILE CA C 61.5 0.1 1 737 71 74 ILE CB C 38.2 0.1 1 738 71 74 ILE CG1 C 28.3 0.1 1 739 71 74 ILE CG2 C 17.1 0.1 1 740 71 74 ILE CD1 C 13.1 0.1 1 741 71 74 ILE N N 120.9 0.1 1 742 72 75 LYS H H 8.81 0.01 1 743 72 75 LYS HA H 4.57 0.01 1 744 72 75 LYS HB2 H 1.54 0.01 2 745 72 75 LYS HB3 H 1.54 0.01 2 746 72 75 LYS HG2 H 1.47 0.01 2 747 72 75 LYS HG3 H 1.47 0.01 2 748 72 75 LYS C C 174.4 0.1 1 749 72 75 LYS CA C 55.0 0.1 1 750 72 75 LYS CB C 31.8 0.1 1 751 72 75 LYS N N 130.0 0.1 1 752 73 76 PHE H H 8.33 0.01 1 753 73 76 PHE HA H 4.67 0.01 1 754 73 76 PHE HB2 H 2.32 0.01 1 755 73 76 PHE HB3 H 2.53 0.01 1 756 73 76 PHE HD1 H 6.46 0.01 3 757 73 76 PHE HD2 H 6.46 0.01 3 758 73 76 PHE HE1 H 6.17 0.01 3 759 73 76 PHE HE2 H 6.17 0.01 3 760 73 76 PHE HZ H 6.41 0.01 1 761 73 76 PHE C C 172.5 0.1 1 762 73 76 PHE CA C 55.0 0.1 1 763 73 76 PHE CB C 42.4 0.1 1 764 73 76 PHE CD1 C 56.5 0.1 3 765 73 76 PHE CD2 C 56.5 0.1 3 766 73 76 PHE CE1 C 55.3 0.1 3 767 73 76 PHE CE2 C 55.3 0.1 3 768 73 76 PHE N N 128.8 0.1 1 769 74 77 PRO HA H 4.44 0.01 1 770 74 77 PRO HB2 H 1.69 0.01 1 771 74 77 PRO HB3 H 2.09 0.01 1 772 74 77 PRO HG2 H 1.53 0.01 1 773 74 77 PRO HG3 H 1.64 0.01 1 774 74 77 PRO HD2 H 3.39 0.01 2 775 74 77 PRO HD3 H 3.39 0.01 2 776 74 77 PRO C C 176.4 0.1 1 777 74 77 PRO CA C 61.4 0.1 1 778 75 78 LYS H H 8.48 0.01 1 779 75 78 LYS HA H 3.82 0.01 1 780 75 78 LYS HB2 H 1.95 0.01 2 781 75 78 LYS HB3 H 1.95 0.01 2 782 75 78 LYS HG2 H 1.65 0.01 2 783 75 78 LYS HG3 H 1.65 0.01 2 784 75 78 LYS C C 179.1 0.1 1 785 75 78 LYS CA C 59.9 0.1 1 786 75 78 LYS N N 128.8 0.1 1 787 76 79 LYS H H 8.80 0.01 1 788 76 79 LYS HA H 4.24 0.01 1 789 76 79 LYS HB2 H 1.73 0.01 1 790 76 79 LYS HB3 H 1.96 0.01 1 791 76 79 LYS HG2 H 1.41 0.01 1 792 76 79 LYS HG3 H 1.30 0.01 1 793 76 79 LYS HD2 H 1.65 0.01 2 794 76 79 LYS HD3 H 1.65 0.01 2 795 76 79 LYS HE2 H 2.96 0.01 2 796 76 79 LYS HE3 H 2.96 0.01 2 797 76 79 LYS C C 177.0 0.1 1 798 76 79 LYS CA C 57.9 0.1 1 799 76 79 LYS CB C 28.3 0.1 1 800 76 79 LYS N N 119.3 0.1 1 801 77 80 LEU H H 7.76 0.01 1 802 77 80 LEU HA H 4.28 0.01 1 803 77 80 LEU HB2 H 1.37 0.01 1 804 77 80 LEU HB3 H 1.78 0.01 1 805 77 80 LEU HG H 1.54 0.01 1 806 77 80 LEU HD1 H 0.57 0.01 1 807 77 80 LEU HD2 H 0.67 0.01 1 808 77 80 LEU C C 177.7 0.1 1 809 77 80 LEU CA C 54.6 0.1 1 810 77 80 LEU CB C 41.1 0.1 1 811 77 80 LEU CG C 26.5 0.1 1 812 77 80 LEU CD1 C 24.7 0.1 1 813 77 80 LEU CD2 C 23.0 0.1 1 814 77 80 LEU N N 115.9 0.1 1 815 78 81 ILE H H 7.96 0.01 1 816 78 81 ILE HA H 3.57 0.01 1 817 78 81 ILE HB H 2.14 0.01 1 818 78 81 ILE HG12 H 1.00 0.01 2 819 78 81 ILE HG13 H 1.00 0.01 2 820 78 81 ILE HG2 H 1.07 0.01 1 821 78 81 ILE HD1 H 0.84 0.01 1 822 78 81 ILE C C 176.8 0.1 1 823 78 81 ILE CA C 66.7 0.1 1 824 78 81 ILE CB C 36.5 0.1 1 825 78 81 ILE CG1 C 13.1 0.1 1 826 78 81 ILE CG2 C 18.3 0.1 1 827 78 81 ILE CD1 C 30.6 0.1 1 828 78 81 ILE N N 121.5 0.1 1 829 79 82 SER H H 7.95 0.01 1 830 79 82 SER HA H 4.20 0.01 1 831 79 82 SER HB2 H 4.07 0.01 2 832 79 82 SER HB3 H 4.07 0.01 2 833 79 82 SER C C 175.3 0.1 1 834 79 82 SER CA C 60.7 0.1 1 835 79 82 SER N N 115.0 0.1 1 836 80 83 VAL H H 6.77 0.01 1 837 80 83 VAL HA H 3.92 0.01 1 838 80 83 VAL HB H 2.26 0.01 1 839 80 83 VAL HG1 H 1.06 0.01 1 840 80 83 VAL HG2 H 1.16 0.01 1 841 80 83 VAL C C 178.6 0.1 1 842 80 83 VAL CA C 64.7 0.1 1 843 80 83 VAL CB C 31.8 0.1 1 844 80 83 VAL CG1 C 20.6 0.1 1 845 80 83 VAL CG2 C 21.8 0.1 1 846 80 83 VAL N N 122.3 0.1 1 847 81 84 LEU H H 8.42 0.01 1 848 81 84 LEU HA H 4.20 0.01 1 849 81 84 LEU HB2 H 1.27 0.01 1 850 81 84 LEU HB3 H 2.03 0.01 1 851 81 84 LEU HD1 H 0.74 0.01 1 852 81 84 LEU HD2 H 0.79 0.01 1 853 81 84 LEU C C 179.9 0.1 1 854 81 84 LEU CA C 56.8 0.1 1 855 81 84 LEU CB C 41.1 0.1 1 856 81 84 LEU CD1 C 25.4 0.1 1 857 81 84 LEU CD2 C 22.5 0.1 1 858 81 84 LEU N N 119.9 0.1 1 859 82 85 ALA H H 8.64 0.01 1 860 82 85 ALA HA H 4.06 0.01 1 861 82 85 ALA HB H 1.66 0.01 1 862 82 85 ALA C C 179.5 0.01 1 863 82 85 ALA CA C 55.8 0.1 1 864 82 85 ALA CB C 17.1 0.1 1 865 82 85 ALA N N 122.7 0.1 1 866 83 86 ASP H H 7.96 0.01 1 867 83 86 ASP HA H 4.44 0.01 1 868 83 86 ASP HB2 H 2.79 0.01 1 869 83 86 ASP HB3 H 2.84 0.01 1 870 83 86 ASP C C 177.8 0.1 1 871 83 86 ASP CA C 56.3 0.1 1 872 83 86 ASP N N 117.7 0.1 1 873 84 87 SER H H 7.81 0.01 1 874 84 87 SER HA H 5.06 0.01 1 875 84 87 SER HB2 H 4.09 0.01 1 876 84 87 SER HB3 H 4.39 0.01 1 877 84 87 SER C C 172.4 0.1 1 878 84 87 SER CA C 60.3 0.1 1 879 84 87 SER CB C 64.0 0.1 1 880 84 87 SER N N 118.4 0.1 1 881 85 88 LEU H H 7.45 0.01 1 882 85 88 LEU HA H 5.00 0.01 1 883 85 88 LEU HB2 H 1.58 0.01 1 884 85 88 LEU HB3 H 2.03 0.01 1 885 85 88 LEU HG H 1.83 0.01 1 886 85 88 LEU HD1 H 0.96 0.01 1 887 85 88 LEU HD2 H 1.01 0.01 1 888 85 88 LEU C C 176.8 0.1 1 889 85 88 LEU CA C 53.8 0.1 1 890 85 88 LEU CB C 44.7 0.1 1 891 85 88 LEU N N 125.8 0.1 1 892 86 89 LYS H H 8.49 0.01 1 893 86 89 LYS HA H 4.18 0.01 1 894 86 89 LYS HB2 H 1.54 0.01 2 895 86 89 LYS HB3 H 1.54 0.01 2 896 86 89 LYS C C 173.1 0.1 1 897 86 89 LYS CA C 54.9 0.1 1 898 86 89 LYS N N 121.8 0.1 1 899 87 90 PRO HA H 3.99 0.01 1 900 87 90 PRO HB2 H 1.86 0.01 1 901 87 90 PRO HB3 H 2.25 0.01 1 902 87 90 PRO HD2 H 3.62 0.01 1 903 87 90 PRO HD3 H 3.84 0.01 1 904 87 90 PRO C C 176.8 0.1 1 905 87 90 PRO CA C 63.8 0.1 1 906 87 90 PRO CB C 31.2 0.1 1 907 88 91 ASN H H 8.91 0.01 1 908 88 91 ASN HA H 4.39 0.01 1 909 88 91 ASN HB2 H 3.05 0.01 1 910 88 91 ASN HB3 H 3.21 0.01 1 911 88 91 ASN HD21 H 7.09 0.01 1 912 88 91 ASN HD22 H 7.46 0.01 1 913 88 91 ASN C C 173.8 0.1 1 914 88 91 ASN CA C 55.1 0.1 1 915 88 91 ASN CB C 37.6 0.1 1 916 88 91 ASN N N 118.4 0.1 1 917 88 91 ASN ND2 N 113.8 0.1 1 918 89 92 GLY H H 8.78 0.01 1 919 89 92 GLY HA2 H 3.72 0.01 1 920 89 92 GLY HA3 H 4.60 0.01 1 921 89 92 GLY C C 171.3 0.1 1 922 89 92 GLY CA C 45.4 0.1 1 923 89 92 GLY N N 109.5 0.1 1 924 90 93 SER H H 8.39 0.01 1 925 90 93 SER HA H 5.91 0.01 1 926 90 93 SER HB2 H 3.80 0.01 1 927 90 93 SER HB3 H 3.91 0.01 1 928 90 93 SER C C 171.9 0.1 1 929 90 93 SER CA C 54.9 0.1 1 930 90 93 SER CB C 67.5 0.1 1 931 90 93 SER N N 114.4 0.1 1 932 91 94 LEU H H 9.40 0.01 1 933 91 94 LEU HA H 5.35 0.01 1 934 91 94 LEU HB2 H 1.26 0.01 1 935 91 94 LEU HB3 H 1.48 0.01 1 936 91 94 LEU HG H 1.07 0.01 1 937 91 94 LEU HD1 H 0.09 0.01 1 938 91 94 LEU HD2 H 0.52 0.01 1 939 91 94 LEU C C 174.8 0.1 1 940 91 94 LEU CA C 53.6 0.1 1 941 91 94 LEU CB C 44.7 0.1 1 942 91 94 LEU CG C 28.2 0.1 1 943 91 94 LEU CD1 C 24.7 0.1 2 944 91 94 LEU CD2 C 24.7 0.1 2 945 91 94 LEU N N 124.4 0.1 1 946 92 95 ILE H H 9.35 0.01 1 947 92 95 ILE HA H 4.09 0.01 1 948 92 95 ILE HB H 1.30 0.01 1 949 92 95 ILE HG12 H 1.12 0.01 2 950 92 95 ILE HG13 H 1.12 0.01 2 951 92 95 ILE HG2 H 0.57 0.01 1 952 92 95 ILE HD1 H 0.74 0.01 1 953 92 95 ILE C C 174.3 0.1 1 954 92 95 ILE CA C 59.7 0.1 1 955 92 95 ILE CB C 40.0 0.1 1 956 92 95 ILE CG1 C 28.8 0.1 1 957 92 95 ILE CG2 C 17.1 0.1 1 958 92 95 ILE CD1 C 13.0 0.1 1 959 92 95 ILE N N 132.3 0.1 1 960 93 96 GLY H H 8.53 0.01 1 961 93 96 GLY HA2 H 3.61 0.01 1 962 93 96 GLY HA3 H 4.91 0.01 1 963 93 96 GLY C C 173.8 0.1 1 964 93 96 GLY CA C 43.9 0.1 1 965 93 96 GLY N N 113.0 0.1 1 966 94 97 LEU H H 7.35 0.01 1 967 94 97 LEU HA H 4.50 0.01 1 968 94 97 LEU HB2 H 0.23 0.01 1 969 94 97 LEU HB3 H 0.70 0.01 1 970 94 97 LEU HG H 0.42 0.01 1 971 94 97 LEU HD1 H -0.51 0.01 1 972 94 97 LEU HD2 H -0.38 0.01 1 973 94 97 LEU C C 173.4 0.1 1 974 94 97 LEU CA C 52.3 0.1 1 975 94 97 LEU CB C 40.6 0.1 1 976 94 97 LEU CG C 25.9 0.1 1 977 94 97 LEU CD1 C 24.2 0.1 1 978 94 97 LEU CD2 C 21.8 0.1 1 979 94 97 LEU N N 119.3 0.1 1 980 95 98 SER H H 7.14 0.01 1 981 95 98 SER HA H 4.63 0.01 1 982 95 98 SER HB2 H 3.78 0.01 1 983 95 98 SER HB3 H 4.07 0.01 1 984 95 98 SER C C 174.7 0.1 1 985 95 98 SER CA C 56.5 0.1 1 986 95 98 SER CB C 65.2 0.1 1 987 95 98 SER N N 110.1 0.1 1 988 96 99 ASP H H 8.80 0.01 1 989 96 99 ASP HA H 4.69 0.01 1 990 96 99 ASP HB2 H 2.70 0.01 1 991 96 99 ASP HB3 H 2.82 0.01 1 992 96 99 ASP C C 177.7 0.1 1 993 96 99 ASP CA C 56.0 0.1 1 994 96 99 ASP CB C 38.8 0.1 1 995 96 99 ASP N N 119.3 0.1 1 996 97 100 ILE H H 7.81 0.01 1 997 97 100 ILE HA H 3.93 0.01 1 998 97 100 ILE HB H 1.56 0.01 1 999 97 100 ILE HG12 H 1.13 0.01 1 1000 97 100 ILE HG13 H 1.13 0.01 1 1001 97 100 ILE HG2 H 0.43 0.01 1 1002 97 100 ILE HD1 H 0.80 0.01 1 1003 97 100 ILE C C 177.0 0.1 1 1004 97 100 ILE CA C 63.3 0.1 1 1005 97 100 ILE CB C 37.0 0.1 1 1006 97 100 ILE CG1 C 27.1 0.1 1 1007 97 100 ILE CG2 C 15.9 0.1 1 1008 97 100 ILE CD1 C 11.8 0.1 1 1009 97 100 ILE N N 122.1 0.1 1 1010 98 101 TYR H H 7.87 0.01 1 1011 98 101 TYR HA H 5.09 0.01 1 1012 98 101 TYR HB2 H 3.09 0.01 1 1013 98 101 TYR HB3 H 3.96 0.01 1 1014 98 101 TYR HD1 H 7.24 0.01 3 1015 98 101 TYR HD2 H 7.24 0.01 3 1016 98 101 TYR HE1 H 6.95 0.01 3 1017 98 101 TYR HE2 H 6.95 0.01 3 1018 98 101 TYR C C 174.5 0.1 1 1019 98 101 TYR CA C 56.8 0.1 1 1020 98 101 TYR CB C 38.2 0.1 1 1021 98 101 TYR N N 118.7 0.1 1 1022 99 102 LYS H H 7.64 0.01 1 1023 99 102 LYS HA H 3.71 0.01 1 1024 99 102 LYS HB2 H 1.91 0.01 2 1025 99 102 LYS HB3 H 1.91 0.01 2 1026 99 102 LYS HG2 H 1.35 0.01 1 1027 99 102 LYS HG3 H 1.47 0.01 1 1028 99 102 LYS HD2 H 1.73 0.01 2 1029 99 102 LYS HD3 H 1.73 0.01 2 1030 99 102 LYS HE2 H 2.97 0.01 2 1031 99 102 LYS HE3 H 2.97 0.01 2 1032 99 102 LYS C C 176.8 0.1 1 1033 99 102 LYS CA C 59.8 0.1 1 1034 99 102 LYS CB C 32.4 0.1 1 1035 99 102 LYS CG C 23.6 0.1 1 1036 99 102 LYS CD C 29.4 0.1 1 1037 99 102 LYS CE C 41.1 0.1 1 1038 99 102 LYS N N 121.1 0.1 1 1039 100 103 VAL H H 8.59 0.01 1 1040 100 103 VAL HA H 3.70 0.01 1 1041 100 103 VAL HB H 2.07 0.01 1 1042 100 103 VAL HG1 H 0.96 0.01 1 1043 100 103 VAL HG2 H 1.05 0.01 1 1044 100 103 VAL C C 176.8 0.1 1 1045 100 103 VAL CA C 65.9 0.1 1 1046 100 103 VAL CB C 30.6 0.1 1 1047 100 103 VAL CG1 C 20.6 0.1 1 1048 100 103 VAL CG2 C 22.4 0.1 1 1049 100 103 VAL N N 119.2 0.1 1 1050 101 104 ASP H H 7.48 0.01 1 1051 101 104 ASP HA H 4.47 0.01 1 1052 101 104 ASP HB2 H 2.63 0.01 1 1053 101 104 ASP HB3 H 2.93 0.01 1 1054 101 104 ASP C C 178.3 0.1 1 1055 101 104 ASP CA C 56.4 0.1 1 1056 101 104 ASP CB C 42.3 0.1 1 1057 101 104 ASP N N 118.6 0.1 1 1058 102 105 ALA H H 8.19 0.01 1 1059 102 105 ALA HA H 3.61 0.01 1 1060 102 105 ALA HB H -0.08 0.01 1 1061 102 105 ALA C C 178.7 0.1 1 1062 102 105 ALA CA C 55.4 0.1 1 1063 102 105 ALA CB C 14.8 0.1 1 1064 102 105 ALA N N 124.4 0.1 1 1065 103 106 LEU H H 7.66 0.01 1 1066 103 106 LEU HA H 4.27 0.01 1 1067 103 106 LEU HB2 H 1.70 0.01 1 1068 103 106 LEU HB3 H 1.82 0.01 1 1069 103 106 LEU HG H 1.73 0.01 1 1070 103 106 LEU HD1 H 0.92 0.01 1 1071 103 106 LEU HD2 H 0.99 0.01 1 1072 103 106 LEU C C 181.4 0.1 1 1073 103 106 LEU CA C 57.5 0.1 1 1074 103 106 LEU CB C 41.1 0.1 1 1075 103 106 LEU CD1 C 23.0 0.1 1 1076 103 106 LEU N N 119.1 0.1 1 1077 104 107 ILE H H 8.04 0.01 1 1078 104 107 ILE HA H 4.00 0.01 1 1079 104 107 ILE HB H 1.99 0.01 1 1080 104 107 ILE HG12 H 1.38 0.01 1 1081 104 107 ILE HG13 H 1.38 0.01 1 1082 104 107 ILE HG2 H 0.99 0.01 1 1083 104 107 ILE HD1 H 0.91 0.01 1 1084 104 107 ILE C C 176.1 0.1 1 1085 104 107 ILE CA C 63.4 0.1 1 1086 104 107 ILE CB C 37.6 0.1 1 1087 104 107 ILE CG1 C 27.7 0.1 1 1088 104 107 ILE CG2 C 13.0 0.1 1 1089 104 107 ILE CD1 C 17.1 0.1 1 1090 104 107 ILE N N 118.2 0.1 1 1091 105 108 ASN H H 7.35 0.01 1 1092 105 108 ASN HA H 4.78 0.01 1 1093 105 108 ASN HB2 H 2.80 0.01 1 1094 105 108 ASN HB3 H 2.98 0.01 1 1095 105 108 ASN C C 173.0 0.1 1 1096 105 108 ASN CA C 53.8 0.1 1 1097 105 108 ASN CB C 40.0 0.1 1 1098 105 108 ASN N N 116.2 0.1 1 1099 106 109 GLY H H 7.62 0.01 1 1100 106 109 GLY HA2 H 3.80 0.01 1 1101 106 109 GLY HA3 H 3.92 0.01 1 1102 106 109 GLY C C 173.1 0.1 1 1103 106 109 GLY CA C 46.3 0.1 1 1104 106 109 GLY N N 105.5 0.1 1 1105 107 110 PHE H H 8.17 0.01 1 1106 107 110 PHE HA H 5.32 0.01 1 1107 107 110 PHE HB2 H 2.43 0.01 1 1108 107 110 PHE HB3 H 2.56 0.01 1 1109 107 110 PHE HD1 H 7.20 0.01 3 1110 107 110 PHE HD2 H 7.20 0.01 3 1111 107 110 PHE HE1 H 6.95 0.01 3 1112 107 110 PHE HE2 H 6.95 0.01 3 1113 107 110 PHE C C 174.8 0.1 1 1114 107 110 PHE CA C 56.6 0.1 1 1115 107 110 PHE CB C 41.1 0.1 1 1116 107 110 PHE N N 117.0 0.1 1 1117 108 111 GLU H H 9.29 0.01 1 1118 108 111 GLU HA H 4.48 0.01 1 1119 108 111 GLU HB2 H 1.98 0.01 2 1120 108 111 GLU HB3 H 1.98 0.01 2 1121 108 111 GLU HG2 H 2.20 0.01 2 1122 108 111 GLU HG3 H 2.20 0.01 2 1123 108 111 GLU C C 174.4 0.1 1 1124 108 111 GLU CA C 53.9 0.1 1 1125 108 111 GLU CB C 31.2 0.1 1 1126 108 111 GLU CG C 35.9 0.1 1 1127 108 111 GLU N N 120.6 0.1 1 1128 109 112 ILE H H 8.49 0.01 1 1129 109 112 ILE HA H 4.21 0.01 1 1130 109 112 ILE HB H 1.62 0.01 1 1131 109 112 ILE HG12 H 0.16 0.01 1 1132 109 112 ILE HG13 H 0.97 0.01 1 1133 109 112 ILE HG2 H 0.79 0.01 1 1134 109 112 ILE HD1 H 0.53 0.01 1 1135 109 112 ILE C C 174.8 0.1 1 1136 109 112 ILE CA C 61.5 0.1 1 1137 109 112 ILE CB C 37.6 0.1 1 1138 109 112 ILE CG1 C 26.5 0.1 1 1139 109 112 ILE CG2 C 17.7 0.1 1 1140 109 112 ILE CD1 C 13.0 0.1 1 1141 109 112 ILE N N 125.1 0.1 1 1142 110 113 ILE H H 8.82 0.01 1 1143 110 113 ILE HA H 4.41 0.01 1 1144 110 113 ILE HB H 2.12 0.01 1 1145 110 113 ILE HG12 H 1.27 0.01 1 1146 110 113 ILE HG13 H 1.35 0.01 1 1147 110 113 ILE HG2 H 0.78 0.01 1 1148 110 113 ILE HD1 H 0.93 0.01 1 1149 110 113 ILE C C 173.2 0.1 1 1150 110 113 ILE CA C 58.7 0.1 1 1151 110 113 ILE CB C 38.8 0.1 1 1152 110 113 ILE CG1 C 26.5 0.1 1 1153 110 113 ILE CG2 C 11.3 0.1 1 1154 110 113 ILE CD1 C 17.7 0.1 1 1155 110 113 ILE N N 130.4 0.1 1 1156 111 114 ASN H H 8.50 0.01 1 1157 111 114 ASN HA H 4.90 0.01 1 1158 111 114 ASN HB2 H 2.73 0.01 1 1159 111 114 ASN HB3 H 2.90 0.01 1 1160 111 114 ASN HD21 H 7.09 0.01 1 1161 111 114 ASN HD22 H 7.68 0.01 1 1162 111 114 ASN C C 173.7 0.1 1 1163 111 114 ASN CA C 53.9 0.1 1 1164 111 114 ASN CB C 40.6 0.1 1 1165 111 114 ASN N N 119.5 0.1 1 1166 111 114 ASN ND2 N 113.1 0.1 1 1167 112 115 GLU H H 7.48 0.01 1 1168 112 115 GLU HA H 4.49 0.01 1 1169 112 115 GLU HB2 H 1.90 0.01 2 1170 112 115 GLU HB3 H 1.90 0.01 2 1171 112 115 GLU HG2 H 2.01 0.01 1 1172 112 115 GLU HG3 H 2.08 0.01 1 1173 112 115 GLU C C 173.3 0.1 1 1174 112 115 GLU CA C 52.8 0.1 1 1175 112 115 GLU CB C 38.8 0.1 1 1176 112 115 GLU N N 117.2 0.1 1 1177 113 116 PRO HA H 4.57 0.01 1 1178 113 116 PRO HB2 H 2.15 0.01 1 1179 113 116 PRO HB3 H 2.42 0.01 1 1180 113 116 PRO HG2 H 1.93 0.01 1 1181 113 116 PRO HG3 H 1.99 0.01 1 1182 113 116 PRO HD2 H 3.46 0.01 1 1183 113 116 PRO HD3 H 3.78 0.01 1 1184 113 116 PRO C C 174.8 0.1 1 1185 113 116 PRO CA C 63.7 0.1 1 1186 113 116 PRO CB C 33.5 0.1 1 1187 113 116 PRO CG C 23.6 0.1 1 1188 113 116 PRO CD C 49.3 0.1 1 1189 114 117 ASP H H 7.38 0.01 1 1190 114 117 ASP HA H 4.87 0.01 1 1191 114 117 ASP HB2 H 2.39 0.01 1 1192 114 117 ASP HB3 H 2.66 0.01 1 1193 114 117 ASP C C 173.2 0.1 1 1194 114 117 ASP CA C 52.0 0.1 1 1195 114 117 ASP CB C 42.9 0.1 1 1196 114 117 ASP N N 120.1 0.1 1 1197 115 118 TYR H H 8.52 0.01 1 1198 115 118 TYR HA H 5.02 0.01 1 1199 115 118 TYR HB2 H 2.91 0.01 1 1200 115 118 TYR HB3 H 3.08 0.01 1 1201 115 118 TYR HD1 H 7.16 0.01 3 1202 115 118 TYR HD2 H 7.16 0.01 3 1203 115 118 TYR HE1 H 6.81 0.01 3 1204 115 118 TYR HE2 H 6.81 0.01 3 1205 115 118 TYR C C 176.2 0.1 1 1206 115 118 TYR CA C 58.0 0.1 1 1207 115 118 TYR CB C 38.2 0.1 1 1208 115 118 TYR CD1 C 58.2 0.1 3 1209 115 118 TYR CD2 C 58.2 0.1 3 1210 115 118 TYR N N 123.2 0.1 1 1211 116 119 CYS H H 8.69 0.01 1 1212 116 119 CYS HA H 4.49 0.01 1 1213 116 119 CYS HB2 H 2.52 0.01 1 1214 116 119 CYS HB3 H 3.26 0.01 1 1215 116 119 CYS C C 169.9 0.1 1 1216 116 119 CYS CA C 56.5 0.1 1 1217 116 119 CYS CB C 29.4 0.1 1 1218 116 119 CYS N N 124.2 0.1 1 1219 117 120 TRP H H 8.15 0.01 1 1220 117 120 TRP HA H 5.84 0.01 1 1221 117 120 TRP HB2 H 2.78 0.01 1 1222 117 120 TRP HB3 H 3.08 0.01 1 1223 117 120 TRP HD1 H 6.55 0.01 1 1224 117 120 TRP HE1 H 9.97 0.01 1 1225 117 120 TRP HE3 H 5.65 0.01 1 1226 117 120 TRP HZ2 H 7.38 0.01 1 1227 117 120 TRP HZ3 H 6.31 0.01 1 1228 117 120 TRP HH2 H 6.96 0.01 1 1229 117 120 TRP C C 175.0 0.1 1 1230 117 120 TRP CA C 52.4 0.1 1 1231 117 120 TRP CB C 31.2 0.1 1 1232 117 120 TRP N N 119.9 0.1 1 1233 117 120 TRP NE1 N 126.7 0.1 1 1234 118 121 ILE H H 9.55 0.01 1 1235 118 121 ILE HA H 5.22 0.01 1 1236 118 121 ILE HB H 1.91 0.01 1 1237 118 121 ILE HG12 H 1.26 0.01 1 1238 118 121 ILE HG13 H 1.49 0.01 1 1239 118 121 ILE HG2 H 0.84 0.01 1 1240 118 121 ILE HD1 H 0.78 0.01 1 1241 118 121 ILE C C 175.8 0.1 1 1242 118 121 ILE CA C 57.5 0.1 1 1243 118 121 ILE CB C 39.4 0.1 1 1244 118 121 ILE CG1 C 26.5 0.1 1 1245 118 121 ILE CG2 C 16.5 0.1 1 1246 118 121 ILE CD1 C 11.3 0.1 1 1247 118 121 ILE N N 122.5 0.1 1 1248 119 122 LYS H H 9.41 0.01 1 1249 119 122 LYS HA H 3.90 0.01 1 1250 119 122 LYS HB2 H 1.37 0.01 1 1251 119 122 LYS HB3 H 1.98 0.01 1 1252 119 122 LYS HG2 H 1.19 0.01 1 1253 119 122 LYS HG3 H 1.29 0.01 1 1254 119 122 LYS HD2 H 1.48 0.01 2 1255 119 122 LYS HD3 H 1.48 0.01 2 1256 119 122 LYS HE2 H 2.82 0.01 2 1257 119 122 LYS HE3 H 2.82 0.01 2 1258 119 122 LYS C C 174.9 0.1 1 1259 119 122 LYS CA C 56.1 0.1 1 1260 119 122 LYS N N 130.6 0.1 1 1261 120 123 MET H H 8.38 0.01 1 1262 120 123 MET HA H 4.45 0.01 1 1263 120 123 MET HB2 H 1.95 0.01 1 1264 120 123 MET HB3 H 2.00 0.01 1 1265 120 123 MET HG2 H 2.52 0.01 2 1266 120 123 MET HG3 H 2.52 0.01 2 1267 120 123 MET C C 175.3 0.1 1 1268 120 123 MET CA C 55.6 0.1 1 1269 120 123 MET N N 129.2 0.1 1 1270 121 124 ASP H H 8.58 0.01 1 1271 121 124 ASP HA H 4.65 0.01 1 1272 121 124 ASP HB2 H 2.69 0.01 1 1273 121 124 ASP HB3 H 2.80 0.01 1 1274 121 124 ASP C C 175.8 0.1 1 1275 121 124 ASP CA C 52.9 0.1 1 1276 121 124 ASP N N 121.8 0.1 1 1277 122 125 SER H H 8.53 0.01 1 1278 122 125 SER HA H 4.30 0.01 1 1279 122 125 SER C C 173.8 0.1 1 1280 122 125 SER CA C 59.0 0.1 1 1281 122 125 SER N N 119.3 0.1 1 1282 123 126 SER H H 8.51 0.01 1 1283 123 126 SER HA H 4.36 0.01 1 1284 123 126 SER HB2 H 3.85 0.01 1 1285 123 126 SER HB3 H 4.02 0.01 1 1286 123 126 SER C C 174.5 0.1 1 1287 123 126 SER CA C 59.4 0.1 1 1288 123 126 SER N N 118.5 0.1 1 1289 124 127 LYS H H 7.93 0.01 1 1290 124 127 LYS HA H 4.33 0.01 1 1291 124 127 LYS HB2 H 1.75 0.01 1 1292 124 127 LYS HB3 H 1.90 0.01 1 1293 124 127 LYS HG2 H 1.43 0.01 2 1294 124 127 LYS HG3 H 1.43 0.01 2 1295 124 127 LYS HE2 H 3.01 0.01 2 1296 124 127 LYS HE3 H 3.01 0.01 2 1297 124 127 LYS C C 176.2 0.1 1 1298 124 127 LYS CA C 55.9 0.1 1 1299 124 127 LYS N N 122.5 0.1 1 1300 125 128 LEU H H 7.88 0.01 1 1301 125 128 LEU HA H 4.32 0.01 1 1302 125 128 LEU HB2 H 1.64 0.01 2 1303 125 128 LEU HB3 H 1.64 0.01 2 1304 125 128 LEU C C 176.6 0.1 1 1305 125 128 LEU CA C 55.0 0.1 1 1306 125 128 LEU N N 121.7 0.1 1 stop_ save_