data_15645 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR STRUCTURE OF A MUTANT COLICIN E7 IMMUNITY PROTEIN IM7 WITH AN EXTENDED HELIX III ; _BMRB_accession_number 15645 _BMRB_flat_file_name bmr15645.str _Entry_type original _Submission_date 2008-02-01 _Accession_date 2008-02-01 _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 Figueiredo Angelo MMP. . 2 Whittaker Sara B. . 3 Spronk Chris A. . 4 Knowling Stuart MMP. . 5 Radford Sheena E. . 6 Moore Geoffrey R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 533 "13C chemical shifts" 403 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-10-14 original author . stop_ _Original_release_date 2009-10-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Amino acid insertion reveals a necessary three-helical intermediate in the folding pathway of the colicin E7 immunity protein Im7.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19651139 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Knowling Stuart E. . 2 Figueiredo 'Angelo Miguel' . . 3 Whittaker 'Sara B-M' . . 4 Moore Geoffrey R. . 5 Radford Sheena E. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 392 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1074 _Page_last 1086 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Im7 mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Im7_mutant $Im7_mutant 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_Im7_mutant _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Im7_mutant _Molecular_mass 10009.231 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; MEHHHHHHELKNSISDYTEA EFVQLLKEIEKENVAATDDV LDVLLEHFVKITEHPDGTAL IYEAAARAAANPGGDGGGPE GIVKEIKEWRAANGKPGFKQ G ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -6 MET 2 -5 GLU 3 -4 HIS 4 -3 HIS 5 -2 HIS 6 -1 HIS 7 0 HIS 8 1 HIS 9 2 GLU 10 3 LEU 11 4 LYS 12 5 ASN 13 6 SER 14 7 ILE 15 8 SER 16 9 ASP 17 10 TYR 18 11 THR 19 12 GLU 20 13 ALA 21 14 GLU 22 15 PHE 23 16 VAL 24 17 GLN 25 18 LEU 26 19 LEU 27 20 LYS 28 21 GLU 29 22 ILE 30 23 GLU 31 24 LYS 32 25 GLU 33 26 ASN 34 27 VAL 35 28 ALA 36 29 ALA 37 30 THR 38 31 ASP 39 32 ASP 40 33 VAL 41 34 LEU 42 35 ASP 43 36 VAL 44 37 LEU 45 38 LEU 46 39 GLU 47 40 HIS 48 41 PHE 49 42 VAL 50 43 LYS 51 44 ILE 52 45 THR 53 46 GLU 54 47 HIS 55 48 PRO 56 49 ASP 57 50 GLY 58 51 THR 59 52 ALA 60 53 LEU 61 54 ILE 62 55 TYR 63 56 GLU 64 57 ALA 65 58 ALA 66 59 ALA 67 60 ARG 68 61 ALA 69 62 ALA 70 63 ALA 71 64 ASN 72 65 PRO 73 66 GLY 74 67 GLY 75 68 ASP 76 69 GLY 77 70 GLY 78 71 GLY 79 72 PRO 80 73 GLU 81 74 GLY 82 75 ILE 83 76 VAL 84 77 LYS 85 78 GLU 86 79 ILE 87 80 LYS 88 81 GLU 89 82 TRP 90 83 ARG 91 84 ALA 92 85 ALA 93 86 ASN 94 87 GLY 95 88 LYS 96 89 PRO 97 90 GLY 98 91 PHE 99 92 LYS 100 93 GLN 101 94 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 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 BMRB 15666 Im7_mutant 100.00 101 100.00 100.00 1.71e-65 PDB 2K0D "Nmr Structure Of A Mutant Colicin E7 Immunity Protein Im7 With An Extended Helix Iii" 100.00 101 100.00 100.00 1.71e-65 GB EYB47026 "colicin immunity protein, partial [Escherichia coli]" 51.49 53 98.08 98.08 1.62e-25 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $Im7_mutant 'E. coli' 562 Eubacteria . Escherichia coli JM109 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 $Im7_mutant 'recombinant technology' . Escherichia coli JM109 pTrc99A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Im7_mutant 1 mM '[U-99% 13C; U-99% 15N]' 'Phosphate buffer' 50 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Im7_mutant 1 mM '[U-99% 15N]' 'Phosphate buffer' 50 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Im7_mutant 1 mM '[U-99% 13C; U-99% 15N]' 'Phosphate buffer' 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 5.1.1 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 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_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_WhatIF _Saveframe_category software _Name WhatIF _Version . loop_ _Vendor _Address _Electronic_address Vriend . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_AtnosCandid _Saveframe_category software _Name ATHNOS-CANDID _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH* 7 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D C(CO)NH' 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 Im7_mutant _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 9 GLU H H 8.343 0.002 1 2 2 9 GLU HA H 4.152 0.002 1 3 2 9 GLU HB2 H 1.932 0.002 2 4 2 9 GLU HB3 H 1.873 0.002 2 5 2 9 GLU HG2 H 2.112 0.002 2 6 2 9 GLU HG3 H 2.087 0.002 2 7 2 9 GLU C C 175.919 0.002 1 8 2 9 GLU CA C 56.605 0.002 1 9 2 9 GLU CB C 29.994 0.002 1 10 2 9 GLU CG C 36.341 0.002 1 11 2 9 GLU N N 122.165 0.002 1 12 3 10 LEU H H 8.121 0.002 1 13 3 10 LEU HA H 4.240 0.002 1 14 3 10 LEU HB2 H 1.535 0.002 2 15 3 10 LEU HB3 H 0.790 0.002 2 16 3 10 LEU HD1 H 0.586 0.002 2 17 3 10 LEU HD2 H 0.509 0.002 2 18 3 10 LEU HG H 1.439 0.002 1 19 3 10 LEU C C 176.909 0.002 1 20 3 10 LEU CA C 54.748 0.002 1 21 3 10 LEU CB C 41.272 0.002 1 22 3 10 LEU CD1 C 25.108 0.002 2 23 3 10 LEU CD2 C 22.491 0.002 2 24 3 10 LEU CG C 26.199 0.002 1 25 3 10 LEU N N 123.688 0.002 1 26 4 11 LYS H H 7.677 0.002 1 27 4 11 LYS HA H 4.404 0.002 1 28 4 11 LYS HB2 H 1.779 0.002 2 29 4 11 LYS HB3 H 1.525 0.002 2 30 4 11 LYS HD2 H 1.102 0.002 2 31 4 11 LYS HD3 H 0.710 0.002 2 32 4 11 LYS HE2 H 2.619 0.002 2 33 4 11 LYS HE3 H 2.537 0.002 2 34 4 11 LYS HG2 H 1.157 0.002 2 35 4 11 LYS HG3 H 1.157 0.002 2 36 4 11 LYS C C 176.184 0.002 1 37 4 11 LYS CA C 55.828 0.002 1 38 4 11 LYS CB C 33.482 0.002 1 39 4 11 LYS CD C 29.230 0.002 1 40 4 11 LYS CE C 42.080 0.002 1 41 4 11 LYS CG C 24.788 0.002 1 42 4 11 LYS N N 122.221 0.002 1 43 5 12 ASN H H 8.538 0.002 1 44 5 12 ASN HA H 4.685 0.002 1 45 5 12 ASN HB2 H 2.839 0.002 2 46 5 12 ASN HB3 H 2.839 0.002 2 47 5 12 ASN HD21 H 7.723 0.002 2 48 5 12 ASN HD22 H 6.913 0.002 2 49 5 12 ASN C C 174.925 0.002 1 50 5 12 ASN CA C 55.721 0.002 1 51 5 12 ASN CB C 40.409 0.002 1 52 5 12 ASN CG C 176.819 0.002 1 53 5 12 ASN N N 116.610 0.002 1 54 5 12 ASN ND2 N 113.670 0.002 1 55 6 13 SER H H 8.144 0.002 1 56 6 13 SER HA H 4.819 0.002 1 57 6 13 SER HB2 H 3.909 0.002 2 58 6 13 SER HB3 H 3.708 0.002 2 59 6 13 SER C C 175.123 0.002 1 60 6 13 SER CA C 56.778 0.002 1 61 6 13 SER CB C 65.949 0.002 1 62 6 13 SER N N 112.138 0.002 1 63 7 14 ILE H H 9.318 0.002 1 64 7 14 ILE HA H 3.966 0.002 1 65 7 14 ILE HB H 1.545 0.002 1 66 7 14 ILE HD1 H -0.052 0.002 1 67 7 14 ILE HG12 H 0.798 0.002 2 68 7 14 ILE HG13 H 0.688 0.002 2 69 7 14 ILE HG2 H 0.389 0.002 1 70 7 14 ILE C C 175.537 0.002 1 71 7 14 ILE CA C 64.956 0.002 1 72 7 14 ILE CB C 37.062 0.002 1 73 7 14 ILE CD1 C 13.669 0.002 1 74 7 14 ILE CG1 C 28.306 0.002 1 75 7 14 ILE CG2 C 15.582 0.002 1 76 7 14 ILE N N 126.034 0.002 1 77 8 15 SER H H 7.504 0.002 1 78 8 15 SER HA H 4.694 0.002 1 79 8 15 SER HB2 H 3.843 0.002 2 80 8 15 SER HB3 H 3.843 0.002 2 81 8 15 SER C C 174.278 0.002 1 82 8 15 SER CA C 59.481 0.002 1 83 8 15 SER CB C 63.241 0.002 1 84 8 15 SER N N 112.517 0.002 1 85 9 16 ASP H H 7.783 0.002 1 86 9 16 ASP HA H 4.791 0.002 1 87 9 16 ASP HB2 H 2.802 0.002 2 88 9 16 ASP HB3 H 2.750 0.002 2 89 9 16 ASP C C 175.976 0.002 1 90 9 16 ASP CA C 55.243 0.002 1 91 9 16 ASP CB C 43.327 0.002 1 92 9 16 ASP N N 117.795 0.002 1 93 10 17 TYR H H 8.279 0.002 1 94 10 17 TYR HA H 4.962 0.002 1 95 10 17 TYR HB2 H 3.518 0.002 2 96 10 17 TYR HB3 H 3.518 0.002 2 97 10 17 TYR HD1 H 7.372 0.002 3 98 10 17 TYR HD2 H 7.372 0.002 3 99 10 17 TYR HE1 H 6.925 0.002 3 100 10 17 TYR HE2 H 6.925 0.002 3 101 10 17 TYR C C 177.535 0.002 1 102 10 17 TYR CA C 58.573 0.002 1 103 10 17 TYR CB C 41.015 0.002 1 104 10 17 TYR CD1 C 132.455 0.002 3 105 10 17 TYR CD2 C 132.455 0.002 3 106 10 17 TYR CE1 C 118.549 0.002 3 107 10 17 TYR CE2 C 118.549 0.002 3 108 10 17 TYR N N 120.484 0.002 1 109 11 18 THR H H 8.796 0.002 1 110 11 18 THR HA H 5.040 0.002 1 111 11 18 THR HB H 4.685 0.002 1 112 11 18 THR HG2 H 1.216 0.002 1 113 11 18 THR C C 176.099 0.002 1 114 11 18 THR CA C 60.775 0.002 1 115 11 18 THR CB C 71.041 0.002 1 116 11 18 THR CG2 C 21.910 0.002 1 117 11 18 THR N N 112.143 0.002 1 118 12 19 GLU H H 9.173 0.002 1 119 12 19 GLU HA H 2.757 0.002 1 120 12 19 GLU HB2 H 1.780 0.002 2 121 12 19 GLU HB3 H 1.780 0.002 2 122 12 19 GLU HG2 H 1.932 0.002 2 123 12 19 GLU HG3 H 1.594 0.002 2 124 12 19 GLU C C 178.378 0.002 1 125 12 19 GLU CA C 60.906 0.002 1 126 12 19 GLU CB C 29.442 0.002 1 127 12 19 GLU CG C 37.058 0.002 1 128 12 19 GLU N N 122.386 0.002 1 129 13 20 ALA H H 8.356 0.002 1 130 13 20 ALA HA H 4.069 0.002 1 131 13 20 ALA HB H 1.423 0.002 1 132 13 20 ALA C C 181.816 0.002 1 133 13 20 ALA CA C 55.388 0.002 1 134 13 20 ALA CB C 18.308 0.002 1 135 13 20 ALA N N 118.695 0.002 1 136 14 21 GLU H H 8.013 0.002 1 137 14 21 GLU HA H 4.131 0.002 1 138 14 21 GLU HB2 H 2.714 0.002 2 139 14 21 GLU HB3 H 2.301 0.002 2 140 14 21 GLU HG2 H 2.509 0.002 2 141 14 21 GLU HG3 H 2.367 0.002 2 142 14 21 GLU C C 179.649 0.002 1 143 14 21 GLU CA C 58.916 0.002 1 144 14 21 GLU CB C 31.632 0.002 1 145 14 21 GLU CG C 37.577 0.002 1 146 14 21 GLU N N 118.978 0.002 1 147 15 22 PHE H H 8.635 0.002 1 148 15 22 PHE HA H 4.049 0.002 1 149 15 22 PHE HB2 H 2.959 0.002 2 150 15 22 PHE HB3 H 2.925 0.002 2 151 15 22 PHE HD1 H 6.686 0.002 3 152 15 22 PHE HD2 H 6.686 0.002 3 153 15 22 PHE HE1 H 6.931 0.002 3 154 15 22 PHE HE2 H 6.931 0.002 3 155 15 22 PHE C C 177.402 0.002 1 156 15 22 PHE CA C 62.183 0.002 1 157 15 22 PHE CB C 40.545 0.002 1 158 15 22 PHE CD1 C 131.093 0.002 3 159 15 22 PHE CD2 C 131.093 0.002 3 160 15 22 PHE CE1 C 129.405 0.002 3 161 15 22 PHE CE2 C 129.405 0.002 3 162 15 22 PHE N N 124.639 0.002 1 163 16 23 VAL H H 8.647 0.002 1 164 16 23 VAL HA H 3.416 0.002 1 165 16 23 VAL HB H 2.281 0.002 1 166 16 23 VAL HG1 H 1.081 0.002 2 167 16 23 VAL HG2 H 0.903 0.002 2 168 16 23 VAL C C 177.798 0.002 1 169 16 23 VAL CA C 67.917 0.002 1 170 16 23 VAL CB C 31.579 0.002 1 171 16 23 VAL CG1 C 24.515 0.002 2 172 16 23 VAL CG2 C 21.738 0.002 2 173 16 23 VAL N N 119.817 0.002 1 174 17 24 GLN H H 7.569 0.002 1 175 17 24 GLN HA H 3.943 0.002 1 176 17 24 GLN HB2 H 2.283 0.002 2 177 17 24 GLN HB3 H 2.228 0.002 2 178 17 24 GLN HE21 H 7.672 0.002 2 179 17 24 GLN HE22 H 6.887 0.002 2 180 17 24 GLN HG2 H 2.488 0.002 2 181 17 24 GLN HG3 H 2.488 0.002 2 182 17 24 GLN C C 178.313 0.002 1 183 17 24 GLN CA C 59.289 0.002 1 184 17 24 GLN CB C 27.814 0.002 1 185 17 24 GLN CD C 179.973 0.002 1 186 17 24 GLN CG C 33.822 0.002 1 187 17 24 GLN N N 117.658 0.002 1 188 17 24 GLN NE2 N 112.329 0.002 1 189 18 25 LEU H H 7.512 0.002 1 190 18 25 LEU HA H 4.136 0.002 1 191 18 25 LEU HB2 H 1.889 0.002 2 192 18 25 LEU HB3 H 1.500 0.002 2 193 18 25 LEU HD1 H 0.640 0.002 2 194 18 25 LEU HD2 H 0.929 0.002 2 195 18 25 LEU HG H 1.343 0.002 1 196 18 25 LEU C C 178.440 0.002 1 197 18 25 LEU CA C 58.651 0.002 1 198 18 25 LEU CB C 40.626 0.002 1 199 18 25 LEU CD1 C 25.816 0.002 2 200 18 25 LEU CD2 C 23.975 0.002 2 201 18 25 LEU CG C 27.893 0.002 1 202 18 25 LEU N N 122.037 0.002 1 203 19 26 LEU H H 7.761 0.002 1 204 19 26 LEU HA H 3.748 0.002 1 205 19 26 LEU HB2 H 2.047 0.002 2 206 19 26 LEU HB3 H 1.292 0.002 2 207 19 26 LEU HD1 H 0.921 0.002 2 208 19 26 LEU HD2 H 0.614 0.002 2 209 19 26 LEU HG H 1.508 0.002 1 210 19 26 LEU C C 180.080 0.002 1 211 19 26 LEU CA C 58.041 0.002 1 212 19 26 LEU CB C 41.009 0.002 1 213 19 26 LEU CD1 C 27.674 0.002 2 214 19 26 LEU CD2 C 23.353 0.002 2 215 19 26 LEU CG C 26.917 0.002 1 216 19 26 LEU N N 118.502 0.002 1 217 20 27 LYS H H 8.357 0.002 1 218 20 27 LYS HA H 4.019 0.002 1 219 20 27 LYS HB2 H 2.014 0.002 2 220 20 27 LYS HB3 H 1.857 0.002 2 221 20 27 LYS HD2 H 1.637 0.002 2 222 20 27 LYS HD3 H 1.637 0.002 2 223 20 27 LYS HE2 H 2.877 0.002 2 224 20 27 LYS HE3 H 2.877 0.002 2 225 20 27 LYS HG2 H 1.613 0.002 2 226 20 27 LYS HG3 H 1.453 0.002 2 227 20 27 LYS C C 179.559 0.002 1 228 20 27 LYS CA C 59.648 0.002 1 229 20 27 LYS CB C 31.995 0.002 1 230 20 27 LYS CD C 29.191 0.002 1 231 20 27 LYS CE C 42.018 0.002 1 232 20 27 LYS CG C 26.156 0.002 1 233 20 27 LYS N N 120.427 0.002 1 234 21 28 GLU H H 8.123 0.002 1 235 21 28 GLU HA H 4.082 0.002 1 236 21 28 GLU HB2 H 2.296 0.002 2 237 21 28 GLU HB3 H 2.112 0.002 2 238 21 28 GLU HG2 H 2.384 0.002 2 239 21 28 GLU HG3 H 2.384 0.002 2 240 21 28 GLU C C 179.063 0.002 1 241 21 28 GLU CA C 59.406 0.002 1 242 21 28 GLU CB C 29.146 0.002 1 243 21 28 GLU CG C 36.360 0.002 1 244 21 28 GLU N N 122.374 0.002 1 245 22 29 ILE H H 8.049 0.002 1 246 22 29 ILE HA H 3.343 0.002 1 247 22 29 ILE HB H 1.838 0.002 1 248 22 29 ILE HD1 H 0.535 0.002 1 249 22 29 ILE HG12 H 1.789 0.002 2 250 22 29 ILE HG13 H 0.686 0.002 2 251 22 29 ILE HG2 H 0.623 0.002 1 252 22 29 ILE C C 177.151 0.002 1 253 22 29 ILE CA C 66.435 0.002 1 254 22 29 ILE CB C 37.954 0.002 1 255 22 29 ILE CD1 C 13.328 0.002 1 256 22 29 ILE CG1 C 31.758 0.002 1 257 22 29 ILE CG2 C 17.196 0.002 1 258 22 29 ILE N N 120.195 0.002 1 259 23 30 GLU H H 7.820 0.002 1 260 23 30 GLU HA H 3.983 0.002 1 261 23 30 GLU HB2 H 2.098 0.002 2 262 23 30 GLU HB3 H 2.069 0.002 2 263 23 30 GLU HG2 H 2.339 0.002 2 264 23 30 GLU HG3 H 2.134 0.002 2 265 23 30 GLU C C 178.990 0.002 1 266 23 30 GLU CA C 59.460 0.002 1 267 23 30 GLU CB C 30.012 0.002 1 268 23 30 GLU CG C 36.417 0.002 1 269 23 30 GLU N N 118.917 0.002 1 270 24 31 LYS H H 7.678 0.002 1 271 24 31 LYS HA H 4.059 0.002 1 272 24 31 LYS HB2 H 1.969 0.002 2 273 24 31 LYS HB3 H 1.969 0.002 2 274 24 31 LYS HD2 H 1.693 0.002 2 275 24 31 LYS HD3 H 1.693 0.002 2 276 24 31 LYS HE2 H 2.945 0.002 2 277 24 31 LYS HE3 H 2.945 0.002 2 278 24 31 LYS HG2 H 1.593 0.002 2 279 24 31 LYS HG3 H 1.428 0.002 2 280 24 31 LYS C C 179.231 0.002 1 281 24 31 LYS CA C 59.152 0.002 1 282 24 31 LYS CB C 32.712 0.002 1 283 24 31 LYS CD C 29.556 0.002 1 284 24 31 LYS CE C 42.029 0.002 1 285 24 31 LYS CG C 25.059 0.002 1 286 24 31 LYS N N 118.807 0.002 1 287 25 32 GLU H H 8.182 0.002 1 288 25 32 GLU HA H 4.309 0.002 1 289 25 32 GLU HB2 H 2.210 0.002 2 290 25 32 GLU HB3 H 1.872 0.002 2 291 25 32 GLU HG2 H 2.453 0.002 2 292 25 32 GLU HG3 H 2.151 0.002 2 293 25 32 GLU C C 177.897 0.002 1 294 25 32 GLU CA C 57.449 0.002 1 295 25 32 GLU CB C 29.522 0.002 1 296 25 32 GLU CG C 36.029 0.002 1 297 25 32 GLU N N 118.578 0.002 1 298 26 33 ASN H H 8.343 0.002 1 299 26 33 ASN HA H 4.608 0.002 1 300 26 33 ASN HB2 H 2.884 0.002 2 301 26 33 ASN HB3 H 2.884 0.002 2 302 26 33 ASN C C 176.524 0.002 1 303 26 33 ASN CA C 55.463 0.002 1 304 26 33 ASN CB C 39.074 0.002 1 305 26 33 ASN N N 118.483 0.002 1 306 27 34 VAL H H 7.434 0.002 1 307 27 34 VAL HA H 4.182 0.002 1 308 27 34 VAL HB H 2.286 0.002 1 309 27 34 VAL HG1 H 0.958 0.002 2 310 27 34 VAL HG2 H 1.001 0.002 2 311 27 34 VAL C C 176.315 0.002 1 312 27 34 VAL CA C 62.829 0.002 1 313 27 34 VAL CB C 32.178 0.002 1 314 27 34 VAL CG1 C 21.571 0.002 2 315 27 34 VAL CG2 C 20.633 0.002 2 316 27 34 VAL N N 114.036 0.002 1 317 28 35 ALA H H 7.648 0.002 1 318 28 35 ALA HA H 4.346 0.002 1 319 28 35 ALA HB H 1.549 0.002 1 320 28 35 ALA C C 177.126 0.002 1 321 28 35 ALA CA C 52.712 0.002 1 322 28 35 ALA CB C 19.915 0.002 1 323 28 35 ALA N N 124.066 0.002 1 324 29 36 ALA H H 8.337 0.002 1 325 29 36 ALA HA H 4.260 0.002 1 326 29 36 ALA HB H 1.473 0.002 1 327 29 36 ALA C C 177.999 0.002 1 328 29 36 ALA CA C 53.660 0.002 1 329 29 36 ALA CB C 19.175 0.002 1 330 29 36 ALA N N 121.695 0.002 1 331 30 37 THR H H 8.093 0.002 1 332 30 37 THR HA H 4.533 0.002 1 333 30 37 THR HB H 4.344 0.002 1 334 30 37 THR HG2 H 1.212 0.002 1 335 30 37 THR C C 174.715 0.002 1 336 30 37 THR CA C 60.860 0.002 1 337 30 37 THR CB C 70.424 0.002 1 338 30 37 THR CG2 C 21.755 0.002 1 339 30 37 THR N N 110.112 0.002 1 340 31 38 ASP H H 8.488 0.002 1 341 31 38 ASP HA H 4.685 0.002 1 342 31 38 ASP HB2 H 2.835 0.002 2 343 31 38 ASP HB3 H 2.752 0.002 2 344 31 38 ASP C C 175.896 0.002 1 345 31 38 ASP CA C 54.704 0.002 1 346 31 38 ASP CB C 41.389 0.002 1 347 31 38 ASP N N 121.899 0.002 1 348 32 39 ASP H H 8.368 0.002 1 349 32 39 ASP HA H 4.459 0.002 1 350 32 39 ASP HB2 H 2.705 0.002 2 351 32 39 ASP HB3 H 2.705 0.002 2 352 32 39 ASP C C 177.499 0.002 1 353 32 39 ASP CA C 56.443 0.002 1 354 32 39 ASP CB C 40.737 0.002 1 355 32 39 ASP N N 118.770 0.002 1 356 33 40 VAL H H 7.963 0.002 1 357 33 40 VAL HA H 3.800 0.002 1 358 33 40 VAL HB H 1.999 0.002 1 359 33 40 VAL HG1 H 0.856 0.002 2 360 33 40 VAL HG2 H 0.805 0.002 2 361 33 40 VAL C C 177.362 0.002 1 362 33 40 VAL CA C 64.970 0.002 1 363 33 40 VAL CB C 32.256 0.002 1 364 33 40 VAL CG1 C 22.161 0.002 2 365 33 40 VAL CG2 C 21.540 0.002 2 366 33 40 VAL N N 119.409 0.002 1 367 34 41 LEU H H 8.508 0.002 1 368 34 41 LEU HA H 3.857 0.002 1 369 34 41 LEU HB2 H 1.806 0.002 2 370 34 41 LEU HB3 H 1.579 0.002 2 371 34 41 LEU HD1 H 0.967 0.002 2 372 34 41 LEU HD2 H 0.899 0.002 2 373 34 41 LEU HG H 1.605 0.002 1 374 34 41 LEU C C 177.633 0.002 1 375 34 41 LEU CA C 58.428 0.002 1 376 34 41 LEU CB C 41.755 0.002 1 377 34 41 LEU CD1 C 26.199 0.002 2 378 34 41 LEU CD2 C 23.977 0.002 2 379 34 41 LEU CG C 26.967 0.002 1 380 34 41 LEU N N 122.150 0.002 1 381 35 42 ASP H H 8.236 0.002 1 382 35 42 ASP HA H 4.370 0.002 1 383 35 42 ASP HB2 H 2.705 0.002 2 384 35 42 ASP HB3 H 2.636 0.002 2 385 35 42 ASP C C 179.155 0.002 1 386 35 42 ASP CA C 57.925 0.002 1 387 35 42 ASP CB C 40.417 0.002 1 388 35 42 ASP N N 116.374 0.002 1 389 36 43 VAL H H 7.320 0.002 1 390 36 43 VAL HA H 3.782 0.002 1 391 36 43 VAL HB H 2.223 0.002 1 392 36 43 VAL HG1 H 1.063 0.002 2 393 36 43 VAL HG2 H 0.886 0.002 2 394 36 43 VAL C C 179.309 0.002 1 395 36 43 VAL CA C 66.080 0.002 1 396 36 43 VAL CB C 32.245 0.002 1 397 36 43 VAL CG1 C 22.395 0.002 2 398 36 43 VAL CG2 C 21.242 0.002 2 399 36 43 VAL N N 119.754 0.002 1 400 37 44 LEU H H 8.122 0.002 1 401 37 44 LEU HA H 4.008 0.002 1 402 37 44 LEU HB2 H 1.933 0.002 2 403 37 44 LEU HB3 H 1.278 0.002 2 404 37 44 LEU HD1 H 0.662 0.002 2 405 37 44 LEU HD2 H 0.558 0.002 2 406 37 44 LEU HG H 1.774 0.002 1 407 37 44 LEU C C 179.518 0.002 1 408 37 44 LEU CA C 58.048 0.002 1 409 37 44 LEU CB C 42.374 0.002 1 410 37 44 LEU CD1 C 26.199 0.002 2 411 37 44 LEU CD2 C 21.835 0.002 2 412 37 44 LEU CG C 26.515 0.002 1 413 37 44 LEU N N 120.608 0.002 1 414 38 45 LEU H H 8.898 0.002 1 415 38 45 LEU HA H 4.030 0.002 1 416 38 45 LEU HB2 H 2.014 0.002 2 417 38 45 LEU HB3 H 1.480 0.002 2 418 38 45 LEU HD1 H 0.997 0.002 2 419 38 45 LEU HD2 H 0.717 0.002 2 420 38 45 LEU HG H 1.857 0.002 1 421 38 45 LEU C C 179.166 0.002 1 422 38 45 LEU CA C 58.184 0.002 1 423 38 45 LEU CB C 41.506 0.002 1 424 38 45 LEU CD1 C 26.199 0.002 2 425 38 45 LEU CD2 C 22.996 0.002 2 426 38 45 LEU CG C 26.864 0.002 1 427 38 45 LEU N N 119.199 0.002 1 428 39 46 GLU H H 7.964 0.002 1 429 39 46 GLU HA H 4.066 0.002 1 430 39 46 GLU HB2 H 2.197 0.002 2 431 39 46 GLU HB3 H 2.172 0.002 2 432 39 46 GLU HG2 H 2.439 0.002 2 433 39 46 GLU HG3 H 2.290 0.002 2 434 39 46 GLU C C 178.995 0.002 1 435 39 46 GLU CA C 59.769 0.002 1 436 39 46 GLU CB C 29.577 0.002 1 437 39 46 GLU CG C 36.669 0.002 1 438 39 46 GLU N N 119.334 0.002 1 439 40 47 HIS H H 8.009 0.002 1 440 40 47 HIS HA H 4.416 0.002 1 441 40 47 HIS HB2 H 3.437 0.002 2 442 40 47 HIS HB3 H 3.184 0.002 2 443 40 47 HIS HD2 H 6.732 0.002 1 444 40 47 HIS HE1 H 8.322 0.002 1 445 40 47 HIS C C 176.115 0.002 1 446 40 47 HIS CA C 60.151 0.002 1 447 40 47 HIS CB C 30.389 0.002 1 448 40 47 HIS CD2 C 120.795 0.002 1 449 40 47 HIS CE1 C 139.544 0.002 1 450 40 47 HIS N N 119.610 0.002 1 451 41 48 PHE H H 8.711 0.002 1 452 41 48 PHE HA H 3.808 0.002 1 453 41 48 PHE HB2 H 3.527 0.002 2 454 41 48 PHE HB3 H 2.972 0.002 2 455 41 48 PHE HD1 H 6.872 0.002 3 456 41 48 PHE HD2 H 6.872 0.002 3 457 41 48 PHE HE1 H 7.206 0.002 3 458 41 48 PHE HE2 H 7.206 0.002 3 459 41 48 PHE HZ H 6.944 0.002 1 460 41 48 PHE C C 178.023 0.002 1 461 41 48 PHE CA C 62.654 0.002 1 462 41 48 PHE CB C 39.408 0.002 1 463 41 48 PHE CD1 C 130.556 0.002 3 464 41 48 PHE CD2 C 130.556 0.002 3 465 41 48 PHE CE1 C 130.541 0.002 3 466 41 48 PHE CE2 C 130.541 0.002 3 467 41 48 PHE CZ C 128.060 0.002 1 468 41 48 PHE N N 118.110 0.002 1 469 42 49 VAL H H 8.439 0.002 1 470 42 49 VAL HA H 3.359 0.002 1 471 42 49 VAL HB H 2.276 0.002 1 472 42 49 VAL HG1 H 1.246 0.002 2 473 42 49 VAL HG2 H 1.018 0.002 2 474 42 49 VAL C C 178.340 0.002 1 475 42 49 VAL CA C 67.276 0.002 1 476 42 49 VAL CB C 32.235 0.002 1 477 42 49 VAL CG1 C 24.123 0.002 2 478 42 49 VAL CG2 C 21.631 0.002 2 479 42 49 VAL N N 121.301 0.002 1 480 43 50 LYS H H 8.091 0.002 1 481 43 50 LYS HA H 3.973 0.002 1 482 43 50 LYS HB2 H 1.974 0.002 2 483 43 50 LYS HB3 H 1.931 0.002 2 484 43 50 LYS HD2 H 1.759 0.002 2 485 43 50 LYS HD3 H 1.759 0.002 2 486 43 50 LYS HE2 H 3.024 0.002 2 487 43 50 LYS HE3 H 3.024 0.002 2 488 43 50 LYS HG2 H 1.579 0.002 2 489 43 50 LYS HG3 H 1.375 0.002 2 490 43 50 LYS C C 178.985 0.002 1 491 43 50 LYS CA C 59.580 0.002 1 492 43 50 LYS CB C 32.784 0.002 1 493 43 50 LYS CD C 29.516 0.002 1 494 43 50 LYS CE C 42.202 0.002 1 495 43 50 LYS CG C 25.198 0.002 1 496 43 50 LYS N N 120.887 0.002 1 497 44 51 ILE H H 8.347 0.002 1 498 44 51 ILE HA H 4.159 0.002 1 499 44 51 ILE HB H 1.757 0.002 1 500 44 51 ILE HD1 H 0.575 0.002 1 501 44 51 ILE HG12 H 1.325 0.002 2 502 44 51 ILE HG13 H 0.894 0.002 2 503 44 51 ILE HG2 H 0.620 0.002 1 504 44 51 ILE C C 178.121 0.002 1 505 44 51 ILE CA C 62.328 0.002 1 506 44 51 ILE CB C 37.576 0.002 1 507 44 51 ILE CD1 C 13.484 0.002 1 508 44 51 ILE CG1 C 25.965 0.002 1 509 44 51 ILE CG2 C 17.681 0.002 1 510 44 51 ILE N N 111.354 0.002 1 511 45 52 THR H H 7.588 0.002 1 512 45 52 THR HA H 3.683 0.002 1 513 45 52 THR HB H 3.680 0.002 1 514 45 52 THR HG2 H 0.751 0.002 1 515 45 52 THR C C 176.285 0.002 1 516 45 52 THR CA C 65.803 0.002 1 517 45 52 THR CB C 69.689 0.002 1 518 45 52 THR CG2 C 22.819 0.002 1 519 45 52 THR N N 109.646 0.002 1 520 46 53 GLU H H 7.366 0.002 1 521 46 53 GLU HA H 3.836 0.002 1 522 46 53 GLU HB2 H 2.366 0.002 2 523 46 53 GLU HB3 H 2.366 0.002 2 524 46 53 GLU HG2 H 2.179 0.002 2 525 46 53 GLU HG3 H 2.062 0.002 2 526 46 53 GLU C C 173.418 0.002 1 527 46 53 GLU CA C 57.709 0.002 1 528 46 53 GLU CB C 29.067 0.002 1 529 46 53 GLU CG C 38.042 0.002 1 530 46 53 GLU N N 112.606 0.002 1 531 47 54 HIS H H 7.127 0.002 1 532 47 54 HIS HA H 3.070 0.002 1 533 47 54 HIS HB2 H 2.632 0.002 2 534 47 54 HIS HB3 H 2.096 0.002 2 535 47 54 HIS HD2 H 6.089 0.002 1 536 47 54 HIS HE1 H 7.578 0.002 1 537 47 54 HIS CA C 55.826 0.002 1 538 47 54 HIS CB C 32.124 0.002 1 539 47 54 HIS CD2 C 115.025 0.002 1 540 47 54 HIS CE1 C 138.093 0.002 1 541 47 54 HIS N N 119.651 0.002 1 542 48 55 PRO HA H 4.143 0.002 1 543 48 55 PRO HB2 H 2.196 0.002 2 544 48 55 PRO HB3 H 1.806 0.002 2 545 48 55 PRO HD2 H 2.571 0.002 2 546 48 55 PRO HD3 H 1.132 0.002 2 547 48 55 PRO HG2 H 1.736 0.002 2 548 48 55 PRO HG3 H 1.524 0.002 2 549 48 55 PRO CA C 64.843 0.002 1 550 48 55 PRO CB C 32.350 0.002 1 551 48 55 PRO CD C 50.641 0.002 1 552 48 55 PRO CG C 27.025 0.002 1 553 49 56 ASP H H 10.605 0.002 1 554 49 56 ASP HA H 4.712 0.002 1 555 49 56 ASP HB2 H 2.647 0.002 2 556 49 56 ASP HB3 H 2.550 0.002 2 557 49 56 ASP C C 178.187 0.002 1 558 49 56 ASP CA C 54.989 0.002 1 559 49 56 ASP CB C 40.657 0.002 1 560 49 56 ASP N N 121.022 0.002 1 561 50 57 GLY H H 8.011 0.002 1 562 50 57 GLY HA2 H 4.122 0.002 1 563 50 57 GLY HA3 H 3.701 0.002 2 564 50 57 GLY C C 175.337 0.002 1 565 50 57 GLY CA C 47.435 0.002 1 566 50 57 GLY N N 108.190 0.002 1 567 51 58 THR H H 9.047 0.002 1 568 51 58 THR HA H 3.730 0.002 1 569 51 58 THR HB H 4.375 0.002 1 570 51 58 THR HG2 H 1.357 0.002 1 571 51 58 THR C C 176.082 0.002 1 572 51 58 THR CA C 64.795 0.002 1 573 51 58 THR CB C 68.398 0.002 1 574 51 58 THR CG2 C 24.074 0.002 1 575 51 58 THR N N 114.996 0.002 1 576 52 59 ALA H H 8.142 0.002 1 577 52 59 ALA HA H 4.205 0.002 1 578 52 59 ALA HB H 1.497 0.002 1 579 52 59 ALA C C 179.373 0.002 1 580 52 59 ALA CA C 55.625 0.002 1 581 52 59 ALA CB C 18.416 0.002 1 582 52 59 ALA N N 125.565 0.002 1 583 53 60 LEU H H 7.399 0.002 1 584 53 60 LEU HA H 3.835 0.002 1 585 53 60 LEU HB2 H 1.667 0.002 2 586 53 60 LEU HB3 H 1.388 0.002 2 587 53 60 LEU HD1 H 0.382 0.002 2 588 53 60 LEU HD2 H 0.442 0.002 2 589 53 60 LEU HG H 1.421 0.002 1 590 53 60 LEU C C 178.601 0.002 1 591 53 60 LEU CA C 58.031 0.002 1 592 53 60 LEU CB C 43.487 0.002 1 593 53 60 LEU CD1 C 24.973 0.002 2 594 53 60 LEU CD2 C 23.605 0.002 2 595 53 60 LEU CG C 27.676 0.002 1 596 53 60 LEU N N 114.763 0.002 1 597 54 61 ILE H H 6.855 0.002 1 598 54 61 ILE HA H 3.518 0.002 1 599 54 61 ILE HB H 1.383 0.002 1 600 54 61 ILE HD1 H -0.260 0.002 1 601 54 61 ILE HG12 H 0.762 0.002 2 602 54 61 ILE HG13 H 0.401 0.002 2 603 54 61 ILE HG2 H 0.231 0.002 1 604 54 61 ILE C C 178.595 0.002 1 605 54 61 ILE CA C 62.989 0.002 1 606 54 61 ILE CB C 38.424 0.002 1 607 54 61 ILE CD1 C 12.242 0.002 1 608 54 61 ILE CG1 C 28.174 0.002 1 609 54 61 ILE CG2 C 16.457 0.002 1 610 54 61 ILE N N 114.394 0.002 1 611 55 62 TYR H H 7.489 0.002 1 612 55 62 TYR HA H 4.243 0.002 1 613 55 62 TYR HB2 H 3.201 0.002 2 614 55 62 TYR HB3 H 2.802 0.002 2 615 55 62 TYR HD1 H 7.094 0.002 3 616 55 62 TYR HD2 H 7.094 0.002 3 617 55 62 TYR HE1 H 6.703 0.002 3 618 55 62 TYR HE2 H 6.703 0.002 3 619 55 62 TYR C C 178.634 0.002 1 620 55 62 TYR CA C 61.518 0.002 1 621 55 62 TYR CB C 37.566 0.002 1 622 55 62 TYR CD1 C 131.805 0.002 3 623 55 62 TYR CD2 C 131.805 0.002 3 624 55 62 TYR CE1 C 116.916 0.002 3 625 55 62 TYR CE2 C 116.916 0.002 3 626 55 62 TYR N N 117.898 0.002 1 627 56 63 GLU H H 8.659 0.002 1 628 56 63 GLU HA H 4.441 0.002 1 629 56 63 GLU HB2 H 2.169 0.002 2 630 56 63 GLU HB3 H 2.021 0.002 2 631 56 63 GLU HG2 H 2.360 0.002 2 632 56 63 GLU HG3 H 2.266 0.002 2 633 56 63 GLU C C 177.785 0.002 1 634 56 63 GLU CA C 57.658 0.002 1 635 56 63 GLU CB C 29.034 0.002 1 636 56 63 GLU CG C 36.559 0.002 1 637 56 63 GLU N N 119.392 0.002 1 638 57 64 ALA H H 7.164 0.002 1 639 57 64 ALA HA H 4.021 0.002 1 640 57 64 ALA HB H 1.487 0.002 1 641 57 64 ALA C C 180.327 0.002 1 642 57 64 ALA CA C 55.759 0.002 1 643 57 64 ALA CB C 18.615 0.002 1 644 57 64 ALA N N 121.778 0.002 1 645 58 65 ALA H H 8.076 0.002 1 646 58 65 ALA HA H 4.137 0.002 1 647 58 65 ALA HB H 1.465 0.002 1 648 58 65 ALA C C 180.248 0.002 1 649 58 65 ALA CA C 55.104 0.002 1 650 58 65 ALA CB C 18.071 0.002 1 651 58 65 ALA N N 120.307 0.002 1 652 59 66 ALA H H 7.893 0.002 1 653 59 66 ALA HA H 4.170 0.002 1 654 59 66 ALA HB H 1.489 0.002 1 655 59 66 ALA C C 180.838 0.002 1 656 59 66 ALA CA C 54.800 0.002 1 657 59 66 ALA CB C 18.184 0.002 1 658 59 66 ALA N N 122.126 0.002 1 659 60 67 ARG H H 8.139 0.002 1 660 60 67 ARG HA H 4.065 0.002 1 661 60 67 ARG HB2 H 1.878 0.002 2 662 60 67 ARG HB3 H 1.878 0.002 2 663 60 67 ARG HD2 H 3.199 0.002 2 664 60 67 ARG HD3 H 3.105 0.002 2 665 60 67 ARG HG2 H 1.883 0.002 2 666 60 67 ARG HG3 H 1.542 0.002 2 667 60 67 ARG C C 178.779 0.002 1 668 60 67 ARG CA C 59.282 0.002 1 669 60 67 ARG CB C 30.863 0.002 1 670 60 67 ARG CD C 43.734 0.002 1 671 60 67 ARG CG C 28.538 0.002 1 672 60 67 ARG N N 118.948 0.002 1 673 61 68 ALA H H 7.891 0.002 1 674 61 68 ALA HA H 4.141 0.002 1 675 61 68 ALA HB H 1.453 0.002 1 676 61 68 ALA C C 179.329 0.002 1 677 61 68 ALA CA C 54.340 0.002 1 678 61 68 ALA CB C 18.528 0.002 1 679 61 68 ALA N N 121.473 0.002 1 680 62 69 ALA H H 7.663 0.002 1 681 62 69 ALA HA H 4.133 0.002 1 682 62 69 ALA HB H 1.445 0.002 1 683 62 69 ALA C C 178.591 0.002 1 684 62 69 ALA CA C 53.863 0.002 1 685 62 69 ALA CB C 18.438 0.002 1 686 62 69 ALA N N 118.937 0.002 1 687 63 70 ALA H H 7.488 0.002 1 688 63 70 ALA HA H 4.280 0.002 1 689 63 70 ALA HB H 1.448 0.002 1 690 63 70 ALA C C 177.318 0.002 1 691 63 70 ALA CA C 52.981 0.002 1 692 63 70 ALA CB C 19.324 0.002 1 693 63 70 ALA N N 118.642 0.002 1 694 64 71 ASN H H 7.631 0.002 1 695 64 71 ASN HA H 5.077 0.002 1 696 64 71 ASN HB2 H 2.816 0.002 2 697 64 71 ASN HB3 H 2.700 0.002 2 698 64 71 ASN HD21 H 7.675 0.002 2 699 64 71 ASN HD22 H 6.881 0.002 2 700 64 71 ASN CA C 50.877 0.002 1 701 64 71 ASN CB C 39.243 0.002 1 702 64 71 ASN CG C 177.577 0.002 1 703 64 71 ASN N N 116.008 0.002 1 704 64 71 ASN ND2 N 112.865 0.002 1 705 65 72 PRO HA H 4.468 0.002 1 706 65 72 PRO HB2 H 2.318 0.002 2 707 65 72 PRO HB3 H 1.973 0.002 2 708 65 72 PRO HD2 H 3.693 0.002 2 709 65 72 PRO HD3 H 3.693 0.002 2 710 65 72 PRO HG2 H 2.047 0.002 2 711 65 72 PRO HG3 H 2.036 0.002 2 712 65 72 PRO CA C 64.454 0.002 1 713 65 72 PRO CB C 32.007 0.002 1 714 65 72 PRO CD C 50.757 0.002 1 715 65 72 PRO CG C 27.551 0.002 1 716 66 73 GLY H H 8.608 0.002 1 717 66 73 GLY HA2 H 3.978 0.002 2 718 66 73 GLY HA3 H 3.978 0.002 2 719 66 73 GLY C C 175.054 0.002 1 720 66 73 GLY CA C 45.521 0.002 1 721 66 73 GLY N N 109.435 0.002 1 722 67 74 GLY H H 8.085 0.002 1 723 67 74 GLY HA2 H 4.132 0.002 1 724 67 74 GLY HA3 H 3.896 0.002 1 725 67 74 GLY C C 174.008 0.002 1 726 67 74 GLY CA C 45.450 0.002 1 727 67 74 GLY N N 108.472 0.002 1 728 68 75 ASP H H 8.307 0.002 1 729 68 75 ASP HA H 4.646 0.002 1 730 68 75 ASP HB2 H 2.669 0.002 2 731 68 75 ASP HB3 H 2.669 0.002 2 732 68 75 ASP C C 176.933 0.002 1 733 68 75 ASP CA C 54.226 0.002 1 734 68 75 ASP CB C 41.486 0.002 1 735 68 75 ASP N N 119.941 0.002 1 736 69 76 GLY H H 8.502 0.002 1 737 69 76 GLY HA2 H 3.966 0.002 1 738 69 76 GLY HA3 H 3.951 0.002 1 739 69 76 GLY C C 174.771 0.002 1 740 69 76 GLY CA C 45.744 0.002 1 741 69 76 GLY N N 109.061 0.002 1 742 70 77 GLY H H 8.367 0.002 1 743 70 77 GLY HA2 H 4.092 0.002 1 744 70 77 GLY HA3 H 3.920 0.002 1 745 70 77 GLY C C 174.782 0.002 1 746 70 77 GLY CA C 45.327 0.002 1 747 70 77 GLY N N 108.393 0.002 1 748 71 78 GLY H H 8.263 0.002 1 749 71 78 GLY HA2 H 4.205 0.002 1 750 71 78 GLY HA3 H 4.092 0.002 1 751 71 78 GLY CA C 45.581 0.002 1 752 71 78 GLY N N 108.388 0.002 1 753 72 79 PRO HA H 4.199 0.002 1 754 72 79 PRO HB2 H 2.311 0.002 2 755 72 79 PRO HB3 H 1.906 0.002 2 756 72 79 PRO HD2 H 3.853 0.002 2 757 72 79 PRO HD3 H 3.699 0.002 2 758 72 79 PRO HG2 H 2.047 0.002 2 759 72 79 PRO HG3 H 1.893 0.002 2 760 72 79 PRO C C 178.000 0.002 1 761 72 79 PRO CA C 65.568 0.002 1 762 72 79 PRO CB C 32.864 0.002 1 763 72 79 PRO CD C 50.031 0.002 1 764 72 79 PRO CG C 27.558 0.002 1 765 73 80 GLU H H 9.283 0.002 1 766 73 80 GLU HA H 3.833 0.002 1 767 73 80 GLU HB2 H 2.080 0.002 2 768 73 80 GLU HB3 H 1.969 0.002 2 769 73 80 GLU HG2 H 2.489 0.002 2 770 73 80 GLU HG3 H 2.233 0.002 2 771 73 80 GLU C C 179.587 0.002 1 772 73 80 GLU CA C 61.125 0.002 1 773 73 80 GLU CB C 28.576 0.002 1 774 73 80 GLU CG C 37.662 0.002 1 775 73 80 GLU N N 117.078 0.002 1 776 74 81 GLY H H 7.926 0.002 1 777 74 81 GLY HA2 H 3.964 0.002 1 778 74 81 GLY HA3 H 3.914 0.002 1 779 74 81 GLY C C 176.538 0.002 1 780 74 81 GLY CA C 47.084 0.002 1 781 74 81 GLY N N 108.577 0.002 1 782 75 82 ILE H H 7.593 0.002 1 783 75 82 ILE HA H 3.873 0.002 1 784 75 82 ILE HB H 2.042 0.002 1 785 75 82 ILE HD1 H 0.769 0.002 1 786 75 82 ILE HG12 H 1.704 0.002 2 787 75 82 ILE HG13 H 0.941 0.002 2 788 75 82 ILE HG2 H 0.977 0.002 1 789 75 82 ILE C C 178.147 0.002 1 790 75 82 ILE CA C 65.342 0.002 1 791 75 82 ILE CB C 38.163 0.002 1 792 75 82 ILE CD1 C 15.077 0.002 1 793 75 82 ILE CG1 C 28.554 0.002 1 794 75 82 ILE CG2 C 18.207 0.002 1 795 75 82 ILE N N 123.572 0.002 1 796 76 83 VAL H H 8.135 0.002 1 797 76 83 VAL HA H 3.575 0.002 1 798 76 83 VAL HB H 2.179 0.002 1 799 76 83 VAL HG1 H 1.180 0.002 2 800 76 83 VAL HG2 H 0.925 0.002 2 801 76 83 VAL C C 177.094 0.002 1 802 76 83 VAL CA C 68.153 0.002 1 803 76 83 VAL CB C 31.653 0.002 1 804 76 83 VAL CG1 C 25.088 0.002 2 805 76 83 VAL CG2 C 22.026 0.002 2 806 76 83 VAL N N 118.553 0.002 1 807 77 84 LYS H H 7.803 0.002 1 808 77 84 LYS HA H 4.006 0.002 1 809 77 84 LYS HB2 H 2.004 0.002 2 810 77 84 LYS HB3 H 2.004 0.002 2 811 77 84 LYS HD2 H 1.728 0.002 2 812 77 84 LYS HD3 H 1.728 0.002 2 813 77 84 LYS HE2 H 3.020 0.002 2 814 77 84 LYS HE3 H 3.020 0.002 2 815 77 84 LYS HG2 H 1.554 0.002 2 816 77 84 LYS HG3 H 1.425 0.002 2 817 77 84 LYS C C 178.064 0.002 1 818 77 84 LYS CA C 60.516 0.002 1 819 77 84 LYS CB C 32.849 0.002 1 820 77 84 LYS CD C 29.738 0.002 1 821 77 84 LYS CE C 42.169 0.002 1 822 77 84 LYS CG C 25.052 0.002 1 823 77 84 LYS N N 119.572 0.002 1 824 78 85 GLU H H 7.629 0.002 1 825 78 85 GLU HA H 4.246 0.002 1 826 78 85 GLU HB2 H 2.236 0.002 2 827 78 85 GLU HB3 H 2.108 0.002 2 828 78 85 GLU HG2 H 2.331 0.002 2 829 78 85 GLU HG3 H 2.331 0.002 2 830 78 85 GLU C C 179.834 0.002 1 831 78 85 GLU CA C 59.752 0.002 1 832 78 85 GLU CB C 29.189 0.002 1 833 78 85 GLU CG C 36.141 0.002 1 834 78 85 GLU N N 118.366 0.002 1 835 79 86 ILE H H 8.432 0.002 1 836 79 86 ILE HA H 3.781 0.002 1 837 79 86 ILE HB H 2.159 0.002 1 838 79 86 ILE HD1 H 0.918 0.002 1 839 79 86 ILE HG12 H 1.801 0.002 2 840 79 86 ILE HG13 H 1.159 0.002 2 841 79 86 ILE HG2 H 0.701 0.002 1 842 79 86 ILE C C 177.578 0.002 1 843 79 86 ILE CA C 65.454 0.002 1 844 79 86 ILE CB C 37.940 0.002 1 845 79 86 ILE CD1 C 14.953 0.002 1 846 79 86 ILE CG1 C 29.175 0.002 1 847 79 86 ILE CG2 C 17.945 0.002 1 848 79 86 ILE N N 118.975 0.002 1 849 80 87 LYS H H 9.096 0.002 1 850 80 87 LYS HA H 3.958 0.002 1 851 80 87 LYS HB2 H 2.092 0.002 2 852 80 87 LYS HB3 H 2.092 0.002 2 853 80 87 LYS HD2 H 1.789 0.002 2 854 80 87 LYS HD3 H 1.789 0.002 2 855 80 87 LYS HE2 H 3.021 0.002 2 856 80 87 LYS HE3 H 3.005 0.002 2 857 80 87 LYS HG2 H 1.847 0.002 2 858 80 87 LYS HG3 H 1.621 0.002 2 859 80 87 LYS C C 180.285 0.002 1 860 80 87 LYS CA C 60.290 0.002 1 861 80 87 LYS CB C 33.299 0.002 1 862 80 87 LYS CD C 30.327 0.002 1 863 80 87 LYS CE C 41.808 0.002 1 864 80 87 LYS CG C 25.511 0.002 1 865 80 87 LYS N N 119.805 0.002 1 866 81 88 GLU H H 8.508 0.002 1 867 81 88 GLU HA H 4.099 0.002 1 868 81 88 GLU HB2 H 2.218 0.002 2 869 81 88 GLU HB3 H 2.148 0.002 2 870 81 88 GLU HG2 H 2.615 0.002 2 871 81 88 GLU HG3 H 2.347 0.002 2 872 81 88 GLU C C 179.195 0.002 1 873 81 88 GLU CA C 59.632 0.002 1 874 81 88 GLU CB C 29.649 0.002 1 875 81 88 GLU CG C 37.057 0.002 1 876 81 88 GLU N N 118.920 0.002 1 877 82 89 TRP H H 8.682 0.002 1 878 82 89 TRP HA H 4.201 0.002 1 879 82 89 TRP HB2 H 3.638 0.002 2 880 82 89 TRP HB3 H 3.425 0.002 2 881 82 89 TRP HD1 H 7.185 0.002 1 882 82 89 TRP HE1 H 10.034 0.002 1 883 82 89 TRP HE3 H 7.268 0.002 1 884 82 89 TRP HH2 H 6.998 0.002 1 885 82 89 TRP HZ2 H 7.229 0.002 1 886 82 89 TRP HZ3 H 6.890 0.002 1 887 82 89 TRP C C 179.807 0.002 1 888 82 89 TRP CA C 63.110 0.002 1 889 82 89 TRP CB C 29.285 0.002 1 890 82 89 TRP CD1 C 125.824 0.002 1 891 82 89 TRP CE3 C 117.879 0.002 1 892 82 89 TRP CH2 C 123.504 0.002 1 893 82 89 TRP CZ2 C 113.831 0.002 1 894 82 89 TRP CZ3 C 120.289 0.002 1 895 82 89 TRP N N 122.152 0.002 1 896 82 89 TRP NE1 N 130.571 0.002 1 897 83 90 ARG H H 9.025 0.002 1 898 83 90 ARG HA H 3.295 0.002 1 899 83 90 ARG HB2 H 1.828 0.002 2 900 83 90 ARG HB3 H 1.610 0.002 2 901 83 90 ARG HD2 H 3.294 0.002 2 902 83 90 ARG HD3 H 3.005 0.002 2 903 83 90 ARG HG2 H 2.228 0.002 2 904 83 90 ARG HG3 H 1.895 0.002 2 905 83 90 ARG C C 178.120 0.002 1 906 83 90 ARG CA C 60.895 0.002 1 907 83 90 ARG CB C 28.668 0.002 1 908 83 90 ARG CD C 42.247 0.002 1 909 83 90 ARG CG C 29.655 0.002 1 910 83 90 ARG N N 118.380 0.002 1 911 84 91 ALA H H 7.759 0.002 1 912 84 91 ALA HA H 4.151 0.002 1 913 84 91 ALA HB H 1.471 0.002 1 914 84 91 ALA C C 181.466 0.002 1 915 84 91 ALA CA C 55.217 0.002 1 916 84 91 ALA CB C 18.175 0.002 1 917 84 91 ALA N N 120.210 0.002 1 918 85 92 ALA H H 7.943 0.002 1 919 85 92 ALA HA H 4.081 0.002 1 920 85 92 ALA HB H 1.360 0.002 1 921 85 92 ALA C C 178.324 0.002 1 922 85 92 ALA CA C 54.244 0.002 1 923 85 92 ALA CB C 18.306 0.002 1 924 85 92 ALA N N 120.470 0.002 1 925 86 93 ASN H H 7.005 0.002 1 926 86 93 ASN HA H 4.475 0.002 1 927 86 93 ASN HB2 H 2.271 0.002 2 928 86 93 ASN HB3 H 1.301 0.002 2 929 86 93 ASN HD21 H 7.664 0.002 2 930 86 93 ASN HD22 H 6.459 0.002 2 931 86 93 ASN C C 174.108 0.002 1 932 86 93 ASN CA C 53.347 0.002 1 933 86 93 ASN CB C 39.379 0.002 1 934 86 93 ASN CG C 176.257 0.002 1 935 86 93 ASN N N 113.372 0.002 1 936 86 93 ASN ND2 N 111.882 0.002 1 937 87 94 GLY H H 7.535 0.002 1 938 87 94 GLY HA2 H 3.810 0.002 2 939 87 94 GLY HA3 H 3.810 0.002 2 940 87 94 GLY C C 174.481 0.002 1 941 87 94 GLY CA C 47.230 0.002 1 942 87 94 GLY N N 108.152 0.002 1 943 88 95 LYS H H 8.037 0.002 1 944 88 95 LYS HA H 4.654 0.002 1 945 88 95 LYS HB2 H 1.822 0.002 2 946 88 95 LYS HB3 H 1.252 0.002 2 947 88 95 LYS HD2 H 1.622 0.002 2 948 88 95 LYS HD3 H 1.417 0.002 2 949 88 95 LYS HE2 H 3.086 0.002 2 950 88 95 LYS HE3 H 2.837 0.002 2 951 88 95 LYS HG2 H 1.277 0.002 2 952 88 95 LYS HG3 H 1.124 0.002 2 953 88 95 LYS CA C 53.357 0.002 1 954 88 95 LYS CB C 32.741 0.002 1 955 88 95 LYS CD C 29.277 0.002 1 956 88 95 LYS CE C 42.352 0.002 1 957 88 95 LYS CG C 25.093 0.002 1 958 88 95 LYS N N 119.147 0.002 1 959 89 96 PRO HA H 4.275 0.002 1 960 89 96 PRO HB2 H 2.341 0.002 2 961 89 96 PRO HB3 H 1.825 0.002 2 962 89 96 PRO HD2 H 3.836 0.002 2 963 89 96 PRO HD3 H 3.517 0.002 2 964 89 96 PRO HG2 H 2.023 0.002 2 965 89 96 PRO HG3 H 1.940 0.002 2 966 89 96 PRO C C 176.696 0.002 1 967 89 96 PRO CA C 63.482 0.002 1 968 89 96 PRO CB C 32.981 0.002 1 969 89 96 PRO CD C 50.645 0.002 1 970 89 96 PRO CG C 27.723 0.002 1 971 90 97 GLY H H 8.336 0.002 1 972 90 97 GLY HA2 H 4.074 0.002 1 973 90 97 GLY HA3 H 3.615 0.002 1 974 90 97 GLY C C 173.388 0.002 1 975 90 97 GLY CA C 43.347 0.002 1 976 90 97 GLY N N 110.343 0.002 1 977 91 98 PHE H H 7.749 0.002 1 978 91 98 PHE HA H 4.527 0.002 1 979 91 98 PHE HB2 H 3.543 0.002 2 980 91 98 PHE HB3 H 2.649 0.002 2 981 91 98 PHE HD1 H 7.416 0.002 3 982 91 98 PHE HD2 H 7.416 0.002 3 983 91 98 PHE HE1 H 6.632 0.002 3 984 91 98 PHE HE2 H 6.632 0.002 3 985 91 98 PHE HZ H 6.213 0.002 1 986 91 98 PHE C C 177.021 0.002 1 987 91 98 PHE CA C 59.184 0.002 1 988 91 98 PHE CB C 40.005 0.002 1 989 91 98 PHE CD1 C 131.311 0.002 3 990 91 98 PHE CD2 C 131.311 0.002 3 991 91 98 PHE CE1 C 129.615 0.002 3 992 91 98 PHE CE2 C 129.615 0.002 3 993 91 98 PHE CZ C 126.968 0.002 1 994 91 98 PHE N N 116.151 0.002 1 995 92 99 LYS H H 8.531 0.002 1 996 92 99 LYS HA H 4.178 0.002 1 997 92 99 LYS HB2 H 1.865 0.002 2 998 92 99 LYS HB3 H 1.469 0.002 2 999 92 99 LYS HD2 H 1.673 0.002 2 1000 92 99 LYS HD3 H 1.673 0.002 2 1001 92 99 LYS HE2 H 2.962 0.002 2 1002 92 99 LYS HE3 H 2.962 0.002 2 1003 92 99 LYS HG2 H 1.442 0.002 2 1004 92 99 LYS HG3 H 1.432 0.002 2 1005 92 99 LYS C C 176.542 0.002 1 1006 92 99 LYS CA C 57.292 0.002 1 1007 92 99 LYS CB C 32.875 0.002 1 1008 92 99 LYS CD C 29.904 0.002 1 1009 92 99 LYS CE C 42.115 0.002 1 1010 92 99 LYS CG C 24.728 0.002 1 1011 92 99 LYS N N 123.602 0.002 1 1012 93 100 GLN H H 8.633 0.002 1 1013 93 100 GLN HA H 4.297 0.002 1 1014 93 100 GLN HB2 H 2.161 0.002 2 1015 93 100 GLN HB3 H 2.050 0.002 2 1016 93 100 GLN HE21 H 7.561 0.002 2 1017 93 100 GLN HE22 H 6.950 0.002 2 1018 93 100 GLN HG2 H 2.472 0.002 2 1019 93 100 GLN HG3 H 2.472 0.002 2 1020 93 100 GLN C C 175.318 0.002 1 1021 93 100 GLN CA C 56.479 0.002 1 1022 93 100 GLN CB C 29.751 0.002 1 1023 93 100 GLN CD C 180.725 0.002 1 1024 93 100 GLN CG C 34.192 0.002 1 1025 93 100 GLN N N 125.089 0.002 1 1026 93 100 GLN NE2 N 113.044 0.002 1 1027 94 101 GLY H H 8.022 0.002 1 1028 94 101 GLY HA2 H 3.827 0.002 1 1029 94 101 GLY HA3 H 3.784 0.002 1 1030 94 101 GLY CA C 46.253 0.002 1 1031 94 101 GLY N N 116.665 0.002 1 stop_ save_