data_15673 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of PisI ; _BMRB_accession_number 15673 _BMRB_flat_file_name bmr15673.str _Entry_type original _Submission_date 2008-02-25 _Accession_date 2008-02-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'solution stucture of PisI, bacteriocin immunity protein' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martin-Visscher Leah A. . 2 Sprules Tara . . 3 Gursky Lucas J. . 4 Vederas John C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 556 "13C chemical shifts" 342 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2008-06-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Nuclear magnetic resonance solution structure of PisI, a group B immunity protein that provides protection against the type IIa bacteriocin piscicolin 126, PisA.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18500825 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martin-Visscher Leah A. . 2 Sprules Tara . . 3 Gursky Lucas J. . 4 Vederas John C. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 47 _Journal_issue 24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6427 _Page_last 6436 _Year 2008 _Details . loop_ _Keyword bacteriocin 'immunity protein' 'solution structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PisI _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PisI $PisI stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Piscicolin A126 immunity protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PisI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PisI _Molecular_mass 11197.856 _Mol_thiol_state 'not present' loop_ _Biological_function 'Piscicolin A126 immunity protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; MGKLKWFSGGKERSNQAENI ITDLLDDLKTDLDNESLKKV LENYLEELKQKSASVPLILS RMNLDISKAIRNDGVTLSDY QSKKLKELTSISNIRYGY ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 LYS 4 LEU 5 LYS 6 TRP 7 PHE 8 SER 9 GLY 10 GLY 11 LYS 12 GLU 13 ARG 14 SER 15 ASN 16 GLN 17 ALA 18 GLU 19 ASN 20 ILE 21 ILE 22 THR 23 ASP 24 LEU 25 LEU 26 ASP 27 ASP 28 LEU 29 LYS 30 THR 31 ASP 32 LEU 33 ASP 34 ASN 35 GLU 36 SER 37 LEU 38 LYS 39 LYS 40 VAL 41 LEU 42 GLU 43 ASN 44 TYR 45 LEU 46 GLU 47 GLU 48 LEU 49 LYS 50 GLN 51 LYS 52 SER 53 ALA 54 SER 55 VAL 56 PRO 57 LEU 58 ILE 59 LEU 60 SER 61 ARG 62 MET 63 ASN 64 LEU 65 ASP 66 ILE 67 SER 68 LYS 69 ALA 70 ILE 71 ARG 72 ASN 73 ASP 74 GLY 75 VAL 76 THR 77 LEU 78 SER 79 ASP 80 TYR 81 GLN 82 SER 83 LYS 84 LYS 85 LEU 86 LYS 87 GLU 88 LEU 89 THR 90 SER 91 ILE 92 SER 93 ASN 94 ILE 95 ARG 96 TYR 97 GLY 98 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 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 2K19 "Nmr Solution Structure Of Pisi" 98.98 98 100.00 100.00 8.91e-60 EMBL CCO10376 "putative piscicolin 126 immunity protein [Carnobacterium maltaromaticum LMA28]" 100.00 98 98.98 98.98 3.98e-60 GB AAK69418 "putative piscicolin 126 immunity protein PisI [Carnobacterium maltaromaticum]" 100.00 98 98.98 98.98 3.98e-60 GB AAX21353 "putative piscicolin 126 immunity protein [Carnobacterium maltaromaticum]" 100.00 98 100.00 100.00 8.55e-61 GB KRN60250 "hypothetical protein IV70_GL000969 [Carnobacterium maltaromaticum DSM 20342]" 100.00 98 98.98 98.98 3.98e-60 GB KRN73764 "hypothetical protein IV76_GL001487 [Carnobacterium maltaromaticum]" 100.00 98 100.00 100.00 8.55e-61 GB KRN85081 "hypothetical protein IV75_GL003234 [Carnobacterium maltaromaticum]" 100.00 98 100.00 100.00 8.55e-61 REF WP_010050956 "hypothetical protein [Carnobacterium maltaromaticum]" 100.00 98 98.98 98.98 3.98e-60 REF WP_056999692 "hypothetical protein [Carnobacterium maltaromaticum]" 100.00 98 100.00 100.00 8.55e-61 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 _Details $PisI 'Carnibacterium piscicola' 2751 Bacteria . Carnobacterium maltaromaticum UAL26 'Source of gene cloned into e.coli for expression' 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 $PisI 'recombinant technology' . Escherichia coli BL21(DE3) pMAL 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 $PisI 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' DSS .05 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PisI 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' DSS .05 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PisI 0.5 mM '[U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' DSS .05 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 1.1D loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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_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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 save_ save_2D_NNOE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NNOE' _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 pH 5.9 . 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 CBCA(CO)NH' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PisI _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.102 0.01 1 2 1 1 MET HB2 H 2.145 0.01 2 3 1 1 MET HE H 2.087 0.01 1 4 1 1 MET HG2 H 2.624 0.01 2 5 1 1 MET CA C 55.246 0.05 1 6 1 1 MET CB C 33.170 0.05 1 7 1 1 MET CE C 15.786 0.05 1 8 1 1 MET CG C 30.090 0.05 1 9 2 2 GLY HA2 H 4.034 0.01 2 10 2 2 GLY HA3 H 3.955 0.01 2 11 2 2 GLY CA C 45.110 0.05 1 12 3 3 LYS H H 8.339 0.01 1 13 3 3 LYS HA H 4.265 0.01 1 14 3 3 LYS HB2 H 1.775 0.01 2 15 3 3 LYS HB3 H 1.690 0.01 2 16 3 3 LYS HD2 H 1.636 0.01 2 17 3 3 LYS HE2 H 2.961 0.01 2 18 3 3 LYS HG2 H 1.388 0.01 2 19 3 3 LYS HG3 H 1.366 0.01 2 20 3 3 LYS CA C 56.383 0.05 1 21 3 3 LYS CB C 33.260 0.05 1 22 3 3 LYS CD C 28.134 0.05 1 23 3 3 LYS CE C 42.182 0.05 1 24 3 3 LYS CG C 23.908 0.05 1 25 3 3 LYS N N 121.185 0.05 1 26 4 4 LEU H H 8.251 0.01 1 27 4 4 LEU HA H 4.274 0.01 1 28 4 4 LEU HB2 H 1.574 0.01 2 29 4 4 LEU HB3 H 1.418 0.01 2 30 4 4 LEU HD1 H 0.882 0.01 2 31 4 4 LEU HD2 H 0.823 0.01 2 32 4 4 LEU HG H 1.573 0.01 1 33 4 4 LEU CA C 55.219 0.05 1 34 4 4 LEU CB C 42.410 0.05 1 35 4 4 LEU CD1 C 24.064 0.05 2 36 4 4 LEU CD2 C 22.715 0.05 2 37 4 4 LEU CG C 26.237 0.05 1 38 4 4 LEU N N 123.421 0.05 1 39 5 5 LYS H H 8.244 0.01 1 40 5 5 LYS HA H 4.226 0.01 1 41 5 5 LYS HB2 H 1.594 0.01 2 42 5 5 LYS HD2 H 1.589 0.01 2 43 5 5 LYS HE2 H 2.891 0.01 2 44 5 5 LYS HG2 H 1.275 0.01 2 45 5 5 LYS HG3 H 1.203 0.01 2 46 5 5 LYS CA C 56.270 0.05 1 47 5 5 LYS CB C 33.229 0.05 1 48 5 5 LYS CD C 28.156 0.05 1 49 5 5 LYS CE C 42.106 0.05 1 50 5 5 LYS CG C 23.828 0.05 1 51 5 5 LYS N N 122.352 0.05 1 52 6 6 TRP H H 8.038 0.01 1 53 6 6 TRP HA H 4.607 0.01 1 54 6 6 TRP HB2 H 3.158 0.01 2 55 6 6 TRP HD1 H 7.113 0.01 1 56 6 6 TRP HE1 H 10.156 0.01 1 57 6 6 TRP HE3 H 7.530 0.01 1 58 6 6 TRP HH2 H 7.175 0.01 1 59 6 6 TRP HZ2 H 7.440 0.01 1 60 6 6 TRP HZ3 H 7.082 0.01 1 61 6 6 TRP CA C 57.176 0.05 1 62 6 6 TRP CB C 28.968 0.05 1 63 6 6 TRP CD1 C 127.222 0.05 1 64 6 6 TRP CE3 C 120.933 0.05 1 65 6 6 TRP CH2 C 124.613 0.05 1 66 6 6 TRP CZ2 C 114.682 0.05 1 67 6 6 TRP CZ3 C 122.051 0.05 1 68 6 6 TRP N N 121.648 0.05 1 69 6 6 TRP NE1 N 129.607 0.05 1 70 7 7 PHE H H 7.962 0.01 1 71 7 7 PHE HA H 4.565 0.01 1 72 7 7 PHE HB2 H 2.941 0.01 2 73 7 7 PHE HB3 H 2.878 0.01 2 74 7 7 PHE HD1 H 7.132 0.01 3 75 7 7 PHE HE1 H 7.278 0.01 3 76 7 7 PHE HZ H 7.243 0.01 1 77 7 7 PHE CA C 57.406 0.05 1 78 7 7 PHE CB C 40.063 0.05 1 79 7 7 PHE CD1 C 132.095 0.05 3 80 7 7 PHE CE1 C 131.399 0.05 3 81 7 7 PHE CZ C 129.865 0.05 1 82 7 7 PHE N N 121.771 0.05 1 83 8 8 SER H H 8.207 0.01 1 84 8 8 SER HA H 4.296 0.01 1 85 8 8 SER HB2 H 3.811 0.01 2 86 8 8 SER HB3 H 3.758 0.01 2 87 8 8 SER CA C 58.350 0.05 1 88 8 8 SER CB C 64.877 0.05 1 89 8 8 SER N N 117.889 0.05 1 90 9 9 GLY H H 8.041 0.01 1 91 9 9 GLY HA2 H 3.938 0.01 2 92 9 9 GLY CA C 45.437 0.05 1 93 9 9 GLY N N 110.786 0.05 1 94 10 10 GLY H H 8.336 0.01 1 95 10 10 GLY HA2 H 3.954 0.01 2 96 10 10 GLY HA3 H 3.920 0.01 2 97 10 10 GLY CA C 45.686 0.05 1 98 10 10 GLY N N 108.825 0.05 1 99 11 11 LYS H H 8.260 0.01 1 100 11 11 LYS HA H 4.256 0.01 1 101 11 11 LYS HB2 H 1.809 0.01 2 102 11 11 LYS HB3 H 1.741 0.01 2 103 11 11 LYS HD2 H 1.641 0.01 2 104 11 11 LYS HD3 H 1.584 0.01 2 105 11 11 LYS HE2 H 2.950 0.01 2 106 11 11 LYS HG2 H 1.400 0.01 2 107 11 11 LYS CA C 56.993 0.05 1 108 11 11 LYS CB C 33.218 0.05 1 109 11 11 LYS CD C 28.134 0.05 1 110 11 11 LYS CE C 42.064 0.05 1 111 11 11 LYS CG C 23.857 0.05 1 112 11 11 LYS N N 121.091 0.05 1 113 12 12 GLU H H 8.578 0.01 1 114 12 12 GLU HA H 4.200 0.01 1 115 12 12 GLU HB2 H 2.021 0.01 2 116 12 12 GLU HB3 H 1.974 0.01 2 117 12 12 GLU HG2 H 2.275 0.01 2 118 12 12 GLU CA C 57.657 0.05 1 119 12 12 GLU CB C 28.791 0.05 1 120 12 12 GLU CG C 36.574 0.05 1 121 12 12 GLU N N 121.069 0.05 1 122 13 13 ARG H H 8.295 0.01 1 123 13 13 ARG HA H 4.255 0.01 1 124 13 13 ARG HB2 H 1.786 0.01 2 125 13 13 ARG HB3 H 1.789 0.01 2 126 13 13 ARG HD2 H 3.146 0.01 2 127 13 13 ARG HD3 H 3.101 0.01 2 128 13 13 ARG HG2 H 1.643 0.01 2 129 13 13 ARG HG3 H 1.572 0.01 2 130 13 13 ARG CA C 57.190 0.05 1 131 13 13 ARG CB C 29.713 0.05 1 132 13 13 ARG CD C 43.418 0.05 1 133 13 13 ARG CG C 26.333 0.05 1 134 13 13 ARG N N 121.206 0.05 1 135 14 14 SER H H 8.407 0.01 1 136 14 14 SER HA H 4.254 0.01 1 137 14 14 SER HB2 H 3.915 0.01 2 138 14 14 SER CA C 59.928 0.05 1 139 14 14 SER CB C 64.405 0.05 1 140 14 14 SER N N 115.215 0.05 1 141 15 15 ASN H H 8.307 0.01 1 142 15 15 ASN HA H 4.617 0.01 1 143 15 15 ASN HB2 H 2.829 0.01 2 144 15 15 ASN HD21 H 7.697 0.01 2 145 15 15 ASN HD22 H 6.794 0.01 2 146 15 15 ASN CA C 54.589 0.05 1 147 15 15 ASN CB C 38.822 0.05 1 148 15 15 ASN N N 120.146 0.05 1 149 15 15 ASN ND2 N 112.246 0.05 1 150 16 16 GLN H H 8.183 0.01 1 151 16 16 GLN HA H 4.150 0.01 1 152 16 16 GLN HB2 H 2.090 0.01 2 153 16 16 GLN HE21 H 7.453 0.01 2 154 16 16 GLN HE22 H 6.797 0.01 2 155 16 16 GLN HG2 H 2.430 0.01 2 156 16 16 GLN HG3 H 2.311 0.01 2 157 16 16 GLN CA C 58.328 0.05 1 158 16 16 GLN CB C 27.927 0.05 1 159 16 16 GLN CG C 33.673 0.05 1 160 16 16 GLN N N 119.750 0.05 1 161 16 16 GLN NE2 N 111.257 0.05 1 162 17 17 ALA H H 8.408 0.01 1 163 17 17 ALA HA H 3.851 0.01 1 164 17 17 ALA HB H 1.358 0.01 1 165 17 17 ALA CA C 55.714 0.05 1 166 17 17 ALA CB C 17.467 0.05 1 167 17 17 ALA N N 121.524 0.05 1 168 18 18 GLU H H 8.784 0.01 1 169 18 18 GLU HA H 3.680 0.01 1 170 18 18 GLU HB2 H 2.037 0.01 2 171 18 18 GLU HG2 H 2.321 0.01 2 172 18 18 GLU HG3 H 2.155 0.01 2 173 18 18 GLU CA C 60.073 0.05 1 174 18 18 GLU CB C 28.724 0.05 1 175 18 18 GLU CG C 36.951 0.05 1 176 18 18 GLU N N 116.416 0.05 1 177 19 19 ASN H H 7.943 0.01 1 178 19 19 ASN HA H 4.409 0.01 1 179 19 19 ASN HB2 H 2.882 0.01 2 180 19 19 ASN HD21 H 7.509 0.01 2 181 19 19 ASN HD22 H 6.856 0.01 2 182 19 19 ASN CA C 56.095 0.05 1 183 19 19 ASN CB C 38.371 0.05 1 184 19 19 ASN N N 118.504 0.05 1 185 19 19 ASN ND2 N 111.871 0.05 1 186 20 20 ILE H H 7.928 0.01 1 187 20 20 ILE HA H 3.877 0.01 1 188 20 20 ILE HB H 1.775 0.01 1 189 20 20 ILE HD1 H 0.775 0.01 1 190 20 20 ILE HG12 H 1.839 0.01 2 191 20 20 ILE HG13 H 0.994 0.01 2 192 20 20 ILE HG2 H 0.899 0.01 1 193 20 20 ILE CA C 66.290 0.05 1 194 20 20 ILE CB C 38.551 0.05 1 195 20 20 ILE CD1 C 13.638 0.05 1 196 20 20 ILE CG1 C 28.019 0.05 1 197 20 20 ILE CG2 C 18.661 0.05 1 198 20 20 ILE N N 120.595 0.05 1 199 21 21 ILE H H 8.416 0.01 1 200 21 21 ILE HA H 3.472 0.01 1 201 21 21 ILE HB H 1.858 0.01 1 202 21 21 ILE HD1 H 0.756 0.01 1 203 21 21 ILE HG12 H 1.941 0.01 2 204 21 21 ILE HG13 H 0.765 0.01 2 205 21 21 ILE HG2 H 0.977 0.01 1 206 21 21 ILE CA C 68.021 0.05 1 207 21 21 ILE CB C 37.972 0.05 1 208 21 21 ILE CD1 C 12.951 0.05 1 209 21 21 ILE CG1 C 29.869 0.05 1 210 21 21 ILE CG2 C 18.779 0.05 1 211 21 21 ILE N N 118.727 0.05 1 212 22 22 THR H H 8.311 0.01 1 213 22 22 THR HA H 3.812 0.01 1 214 22 22 THR HB H 4.350 0.01 1 215 22 22 THR HG2 H 1.281 0.01 1 216 22 22 THR CA C 68.805 0.05 1 217 22 22 THR CB C 69.516 0.05 1 218 22 22 THR CG2 C 20.846 0.05 1 219 22 22 THR N N 114.723 0.05 1 220 23 23 ASP H H 7.973 0.01 1 221 23 23 ASP HA H 4.458 0.01 1 222 23 23 ASP HB2 H 2.948 0.01 2 223 23 23 ASP HB3 H 2.834 0.01 2 224 23 23 ASP CA C 57.781 0.05 1 225 23 23 ASP CB C 40.229 0.05 1 226 23 23 ASP N N 122.869 0.05 1 227 24 24 LEU H H 8.420 0.01 1 228 24 24 LEU HA H 4.081 0.01 1 229 24 24 LEU HB2 H 1.986 0.01 2 230 24 24 LEU HB3 H 1.452 0.01 2 231 24 24 LEU HD1 H 0.874 0.01 2 232 24 24 LEU HD2 H 0.800 0.01 2 233 24 24 LEU HG H 1.597 0.01 1 234 24 24 LEU CA C 58.575 0.05 1 235 24 24 LEU CB C 43.035 0.05 1 236 24 24 LEU CD1 C 24.120 0.05 2 237 24 24 LEU CD2 C 24.715 0.05 2 238 24 24 LEU CG C 26.820 0.05 1 239 24 24 LEU N N 121.639 0.05 1 240 25 25 LEU H H 8.934 0.01 1 241 25 25 LEU HA H 3.975 0.01 1 242 25 25 LEU HB2 H 1.965 0.01 2 243 25 25 LEU HB3 H 1.519 0.01 2 244 25 25 LEU HD1 H 0.840 0.01 2 245 25 25 LEU HD2 H 1.006 0.01 2 246 25 25 LEU HG H 1.752 0.01 1 247 25 25 LEU CA C 58.392 0.05 1 248 25 25 LEU CB C 41.919 0.05 1 249 25 25 LEU CD1 C 25.175 0.05 2 250 25 25 LEU CD2 C 23.826 0.05 2 251 25 25 LEU CG C 26.558 0.05 1 252 25 25 LEU N N 119.555 0.05 1 253 26 26 ASP H H 8.287 0.01 1 254 26 26 ASP HA H 4.454 0.01 1 255 26 26 ASP HB2 H 2.874 0.01 2 256 26 26 ASP HB3 H 2.732 0.01 2 257 26 26 ASP CA C 57.452 0.05 1 258 26 26 ASP CB C 40.954 0.05 1 259 26 26 ASP N N 119.156 0.05 1 260 27 27 ASP H H 7.725 0.01 1 261 27 27 ASP HA H 4.522 0.01 1 262 27 27 ASP HB2 H 2.830 0.01 2 263 27 27 ASP CA C 57.528 0.05 1 264 27 27 ASP CB C 44.119 0.05 1 265 27 27 ASP N N 119.794 0.05 1 266 28 28 LEU H H 8.250 0.01 1 267 28 28 LEU HA H 4.288 0.01 1 268 28 28 LEU HB2 H 1.879 0.01 2 269 28 28 LEU HB3 H 1.587 0.01 2 270 28 28 LEU HD1 H 0.732 0.01 2 271 28 28 LEU HD2 H 0.888 0.01 2 272 28 28 LEU HG H 1.913 0.01 1 273 28 28 LEU CA C 56.036 0.05 1 274 28 28 LEU CB C 42.916 0.05 1 275 28 28 LEU CD1 C 25.683 0.05 2 276 28 28 LEU CD2 C 23.110 0.05 2 277 28 28 LEU CG C 26.145 0.05 1 278 28 28 LEU N N 117.483 0.05 1 279 29 29 LYS H H 7.742 0.01 1 280 29 29 LYS HA H 4.120 0.01 1 281 29 29 LYS HB2 H 2.015 0.01 2 282 29 29 LYS HB3 H 1.964 0.01 2 283 29 29 LYS HD2 H 1.739 0.01 2 284 29 29 LYS HE2 H 3.012 0.01 2 285 29 29 LYS HG2 H 1.586 0.01 2 286 29 29 LYS CA C 59.343 0.05 1 287 29 29 LYS CB C 32.713 0.05 1 288 29 29 LYS CD C 28.448 0.05 1 289 29 29 LYS CE C 42.099 0.05 1 290 29 29 LYS CG C 24.069 0.05 1 291 29 29 LYS N N 119.580 0.05 1 292 30 30 THR H H 7.857 0.01 1 293 30 30 THR HA H 4.310 0.01 1 294 30 30 THR HB H 4.456 0.01 1 295 30 30 THR HG2 H 1.229 0.01 1 296 30 30 THR CA C 63.162 0.05 1 297 30 30 THR CB C 70.097 0.05 1 298 30 30 THR CG2 C 20.860 0.05 1 299 30 30 THR N N 109.613 0.05 1 300 31 31 ASP H H 7.741 0.01 1 301 31 31 ASP HA H 4.726 0.01 1 302 31 31 ASP HB2 H 2.903 0.01 2 303 31 31 ASP HB3 H 2.694 0.01 2 304 31 31 ASP CA C 53.834 0.05 1 305 31 31 ASP CB C 42.451 0.05 1 306 31 31 ASP N N 122.622 0.05 1 307 32 32 LEU H H 8.442 0.01 1 308 32 32 LEU HA H 4.348 0.01 1 309 32 32 LEU HB2 H 1.687 0.01 2 310 32 32 LEU HB3 H 1.653 0.01 2 311 32 32 LEU HD1 H 0.928 0.01 2 312 32 32 LEU HD2 H 0.861 0.01 2 313 32 32 LEU HG H 1.698 0.01 1 314 32 32 LEU CA C 55.833 0.05 1 315 32 32 LEU CB C 42.357 0.05 1 316 32 32 LEU CD1 C 24.259 0.05 2 317 32 32 LEU CD2 C 22.300 0.05 2 318 32 32 LEU CG C 26.255 0.05 1 319 32 32 LEU N N 122.594 0.05 1 320 33 33 ASP H H 8.353 0.01 1 321 33 33 ASP HA H 4.697 0.01 1 322 33 33 ASP HB2 H 2.805 0.01 2 323 33 33 ASP HB3 H 2.688 0.01 2 324 33 33 ASP CA C 55.341 0.05 1 325 33 33 ASP CB C 41.486 0.05 1 326 33 33 ASP N N 119.095 0.05 1 327 34 34 ASN H H 8.264 0.01 1 328 34 34 ASN HA H 4.958 0.01 1 329 34 34 ASN HB2 H 2.881 0.01 2 330 34 34 ASN HB3 H 2.661 0.01 2 331 34 34 ASN HD21 H 8.025 0.01 2 332 34 34 ASN HD22 H 6.952 0.01 2 333 34 34 ASN CA C 53.424 0.05 1 334 34 34 ASN CB C 38.979 0.05 1 335 34 34 ASN N N 116.961 0.05 1 336 34 34 ASN ND2 N 114.040 0.05 1 337 35 35 GLU H H 8.097 0.01 1 338 35 35 GLU HA H 3.976 0.01 1 339 35 35 GLU HB2 H 2.049 0.01 2 340 35 35 GLU HB3 H 2.154 0.01 2 341 35 35 GLU HG2 H 2.329 0.01 2 342 35 35 GLU HG3 H 2.133 0.01 2 343 35 35 GLU CA C 60.329 0.05 1 344 35 35 GLU CB C 28.984 0.05 1 345 35 35 GLU CG C 36.243 0.05 1 346 35 35 GLU N N 119.945 0.05 1 347 36 36 SER H H 9.395 0.01 1 348 36 36 SER HA H 3.882 0.01 1 349 36 36 SER HB2 H 4.223 0.01 2 350 36 36 SER HB3 H 3.992 0.01 2 351 36 36 SER CA C 63.240 0.05 1 352 36 36 SER CB C 63.046 0.05 1 353 36 36 SER N N 115.938 0.05 1 354 37 37 LEU H H 8.134 0.01 1 355 37 37 LEU HA H 3.960 0.01 1 356 37 37 LEU HB2 H 1.838 0.01 2 357 37 37 LEU HB3 H 1.453 0.01 2 358 37 37 LEU HD1 H 0.878 0.01 2 359 37 37 LEU HD2 H 0.904 0.01 2 360 37 37 LEU HG H 1.494 0.01 1 361 37 37 LEU CA C 57.615 0.05 1 362 37 37 LEU CB C 41.892 0.05 1 363 37 37 LEU CD1 C 25.391 0.05 2 364 37 37 LEU CD2 C 22.548 0.05 2 365 37 37 LEU CG C 26.642 0.05 1 366 37 37 LEU N N 123.155 0.05 1 367 38 38 LYS H H 8.181 0.01 1 368 38 38 LYS HA H 3.656 0.01 1 369 38 38 LYS HB2 H 1.958 0.01 2 370 38 38 LYS HB3 H 1.819 0.01 2 371 38 38 LYS HD2 H 1.673 0.01 2 372 38 38 LYS HE2 H 2.935 0.01 2 373 38 38 LYS HG2 H 1.491 0.01 2 374 38 38 LYS HG3 H 1.299 0.01 2 375 38 38 LYS CA C 60.943 0.05 1 376 38 38 LYS CB C 32.517 0.05 1 377 38 38 LYS CD C 28.557 0.05 1 378 38 38 LYS CE C 42.205 0.05 1 379 38 38 LYS CG C 25.149 0.05 1 380 38 38 LYS N N 118.503 0.05 1 381 39 39 LYS H H 7.829 0.01 1 382 39 39 LYS HA H 4.076 0.01 1 383 39 39 LYS HB2 H 1.922 0.01 2 384 39 39 LYS HD2 H 1.701 0.01 2 385 39 39 LYS HE2 H 2.974 0.01 2 386 39 39 LYS HG2 H 1.607 0.01 2 387 39 39 LYS HG3 H 1.507 0.01 2 388 39 39 LYS CA C 59.163 0.05 1 389 39 39 LYS CB C 32.069 0.05 1 390 39 39 LYS CD C 27.689 0.05 1 391 39 39 LYS CE C 42.054 0.05 1 392 39 39 LYS CG C 24.066 0.05 1 393 39 39 LYS N N 116.786 0.05 1 394 40 40 VAL H H 7.606 0.01 1 395 40 40 VAL HA H 3.878 0.01 1 396 40 40 VAL HB H 2.286 0.01 1 397 40 40 VAL HG1 H 1.170 0.01 2 398 40 40 VAL HG2 H 1.048 0.01 2 399 40 40 VAL CA C 67.685 0.05 1 400 40 40 VAL CB C 32.407 0.05 1 401 40 40 VAL CG1 C 22.649 0.05 2 402 40 40 VAL CG2 C 21.731 0.05 2 403 40 40 VAL N N 119.335 0.05 1 404 41 41 LEU H H 8.255 0.01 1 405 41 41 LEU HA H 4.015 0.01 1 406 41 41 LEU HB2 H 2.115 0.01 2 407 41 41 LEU HB3 H 1.366 0.01 2 408 41 41 LEU HD1 H 0.767 0.01 2 409 41 41 LEU HD2 H 0.773 0.01 2 410 41 41 LEU HG H 1.938 0.01 1 411 41 41 LEU CA C 58.684 0.05 1 412 41 41 LEU CB C 41.088 0.05 1 413 41 41 LEU CD1 C 21.604 0.05 2 414 41 41 LEU CD2 C 26.399 0.05 2 415 41 41 LEU CG C 26.135 0.05 1 416 41 41 LEU N N 118.749 0.05 1 417 42 42 GLU H H 8.644 0.01 1 418 42 42 GLU HA H 3.848 0.01 1 419 42 42 GLU HB2 H 2.204 0.01 2 420 42 42 GLU HB3 H 1.993 0.01 2 421 42 42 GLU HG2 H 2.588 0.01 2 422 42 42 GLU HG3 H 2.240 0.01 2 423 42 42 GLU CA C 59.971 0.05 1 424 42 42 GLU CB C 28.895 0.05 1 425 42 42 GLU CG C 37.219 0.05 1 426 42 42 GLU N N 117.706 0.05 1 427 43 43 ASN H H 8.184 0.01 1 428 43 43 ASN HA H 4.369 0.01 1 429 43 43 ASN HB2 H 2.898 0.01 2 430 43 43 ASN HB3 H 2.733 0.01 2 431 43 43 ASN HD21 H 6.804 0.01 2 432 43 43 ASN HD22 H 6.629 0.01 2 433 43 43 ASN CA C 56.414 0.05 1 434 43 43 ASN CB C 38.403 0.05 1 435 43 43 ASN N N 118.367 0.05 1 436 43 43 ASN ND2 N 110.980 0.05 1 437 44 44 TYR H H 8.355 0.01 1 438 44 44 TYR HA H 4.044 0.01 1 439 44 44 TYR HB2 H 2.873 0.01 2 440 44 44 TYR HB3 H 2.807 0.01 2 441 44 44 TYR HD1 H 7.347 0.01 3 442 44 44 TYR HE1 H 6.924 0.01 3 443 44 44 TYR CA C 65.156 0.05 1 444 44 44 TYR CB C 37.977 0.05 1 445 44 44 TYR CD1 C 133.141 0.05 3 446 44 44 TYR CE1 C 118.243 0.05 3 447 44 44 TYR N N 118.155 0.05 1 448 45 45 LEU H H 8.598 0.01 1 449 45 45 LEU HA H 4.076 0.01 1 450 45 45 LEU HB2 H 1.990 0.01 2 451 45 45 LEU HB3 H 1.739 0.01 2 452 45 45 LEU HD1 H 0.898 0.01 2 453 45 45 LEU HD2 H 0.831 0.01 2 454 45 45 LEU HG H 1.591 0.01 1 455 45 45 LEU CA C 58.678 0.05 1 456 45 45 LEU CB C 41.487 0.05 1 457 45 45 LEU CD1 C 24.908 0.05 2 458 45 45 LEU CD2 C 24.715 0.05 2 459 45 45 LEU N N 121.931 0.05 1 460 46 46 GLU H H 7.294 0.01 1 461 46 46 GLU HA H 4.039 0.01 1 462 46 46 GLU HB2 H 2.096 0.01 2 463 46 46 GLU HG2 H 2.312 0.01 2 464 46 46 GLU CA C 58.995 0.05 1 465 46 46 GLU CB C 27.998 0.05 1 466 46 46 GLU CG C 35.643 0.05 1 467 46 46 GLU N N 115.907 0.05 1 468 47 47 GLU H H 7.736 0.01 1 469 47 47 GLU HA H 3.995 0.01 1 470 47 47 GLU HB2 H 2.074 0.01 2 471 47 47 GLU HB3 H 2.156 0.01 2 472 47 47 GLU HG2 H 2.286 0.01 2 473 47 47 GLU HG3 H 2.081 0.01 2 474 47 47 GLU CA C 60.628 0.05 1 475 47 47 GLU CB C 28.900 0.05 1 476 47 47 GLU CG C 36.478 0.05 1 477 47 47 GLU N N 119.112 0.05 1 478 48 48 LEU H H 8.373 0.01 1 479 48 48 LEU HA H 4.021 0.01 1 480 48 48 LEU HB2 H 2.065 0.01 2 481 48 48 LEU HB3 H 1.550 0.01 2 482 48 48 LEU HD1 H 0.943 0.01 2 483 48 48 LEU HD2 H 0.811 0.01 2 484 48 48 LEU HG H 1.957 0.01 1 485 48 48 LEU CA C 57.677 0.05 1 486 48 48 LEU CB C 42.050 0.05 1 487 48 48 LEU CD1 C 23.068 0.05 2 488 48 48 LEU CD2 C 25.515 0.05 2 489 48 48 LEU CG C 26.783 0.05 1 490 48 48 LEU N N 118.527 0.05 1 491 49 49 LYS H H 7.811 0.01 1 492 49 49 LYS HA H 4.073 0.01 1 493 49 49 LYS HB2 H 1.889 0.01 2 494 49 49 LYS HB3 H 1.887 0.01 2 495 49 49 LYS HD2 H 1.613 0.01 2 496 49 49 LYS HE2 H 2.841 0.01 2 497 49 49 LYS HG2 H 1.653 0.01 2 498 49 49 LYS HG3 H 1.412 0.01 2 499 49 49 LYS CA C 58.622 0.05 1 500 49 49 LYS CB C 32.977 0.05 1 501 49 49 LYS CD C 28.600 0.05 1 502 49 49 LYS CE C 41.975 0.05 1 503 49 49 LYS CG C 24.562 0.05 1 504 49 49 LYS N N 117.969 0.05 1 505 50 50 GLN H H 7.686 0.01 1 506 50 50 GLN HA H 4.179 0.01 1 507 50 50 GLN HB2 H 2.195 0.01 2 508 50 50 GLN HB3 H 2.076 0.01 2 509 50 50 GLN HE21 H 7.603 0.01 2 510 50 50 GLN HE22 H 6.832 0.01 2 511 50 50 GLN HG2 H 2.544 0.01 2 512 50 50 GLN CA C 56.336 0.05 1 513 50 50 GLN CB C 27.990 0.05 1 514 50 50 GLN CG C 33.827 0.05 1 515 50 50 GLN N N 117.079 0.05 1 516 50 50 GLN NE2 N 112.800 0.05 1 517 51 51 LYS H H 8.188 0.01 1 518 51 51 LYS HA H 4.111 0.01 1 519 51 51 LYS HB2 H 1.904 0.01 2 520 51 51 LYS HB3 H 1.876 0.01 2 521 51 51 LYS HD2 H 1.718 0.01 2 522 51 51 LYS HE2 H 3.009 0.01 2 523 51 51 LYS HG2 H 1.468 0.01 2 524 51 51 LYS HG3 H 1.432 0.01 2 525 51 51 LYS CA C 57.549 0.05 1 526 51 51 LYS CB C 29.912 0.05 1 527 51 51 LYS CD C 28.110 0.05 1 528 51 51 LYS CE C 42.269 0.05 1 529 51 51 LYS CG C 23.967 0.05 1 530 51 51 LYS N N 118.917 0.05 1 531 52 52 SER H H 8.410 0.01 1 532 52 52 SER HA H 4.338 0.01 1 533 52 52 SER HB2 H 3.931 0.01 2 534 52 52 SER HB3 H 3.864 0.01 2 535 52 52 SER CA C 58.978 0.05 1 536 52 52 SER CB C 64.454 0.05 1 537 52 52 SER N N 113.642 0.05 1 538 53 53 ALA H H 7.721 0.01 1 539 53 53 ALA HA H 4.346 0.01 1 540 53 53 ALA HB H 1.416 0.01 1 541 53 53 ALA CA C 51.781 0.05 1 542 53 53 ALA CB C 19.777 0.05 1 543 53 53 ALA N N 122.870 0.05 1 544 54 54 SER H H 8.371 0.01 1 545 54 54 SER HA H 4.559 0.01 1 546 54 54 SER HB2 H 3.973 0.01 2 547 54 54 SER CA C 57.157 0.05 1 548 54 54 SER CB C 64.046 0.05 1 549 54 54 SER N N 115.104 0.05 1 550 55 55 VAL H H 8.670 0.01 1 551 55 55 VAL HA H 3.654 0.01 1 552 55 55 VAL HB H 2.167 0.01 1 553 55 55 VAL HG1 H 1.128 0.01 2 554 55 55 VAL HG2 H 0.857 0.01 2 555 55 55 VAL CA C 69.833 0.05 1 556 55 55 VAL CB C 28.878 0.05 1 557 55 55 VAL CG1 C 22.784 0.05 2 558 55 55 VAL CG2 C 20.532 0.05 2 559 55 55 VAL N N 125.233 0.05 1 560 56 56 PRO HA H 4.114 0.01 1 561 56 56 PRO HB2 H 2.247 0.01 2 562 56 56 PRO HB3 H 1.727 0.01 2 563 56 56 PRO HD2 H 3.809 0.01 2 564 56 56 PRO HD3 H 3.535 0.01 2 565 56 56 PRO HG2 H 2.008 0.01 2 566 56 56 PRO HG3 H 1.793 0.01 2 567 56 56 PRO CA C 67.449 0.05 1 568 56 56 PRO CB C 30.198 0.05 1 569 56 56 PRO CD C 49.656 0.05 1 570 56 56 PRO CG C 27.672 0.05 1 571 57 57 LEU H H 7.082 0.01 1 572 57 57 LEU HA H 4.174 0.01 1 573 57 57 LEU HB2 H 1.769 0.01 2 574 57 57 LEU HD1 H 0.962 0.01 2 575 57 57 LEU HD2 H 0.922 0.01 2 576 57 57 LEU HG H 1.612 0.01 1 577 57 57 LEU CA C 57.662 0.05 1 578 57 57 LEU CB C 41.676 0.05 1 579 57 57 LEU CD1 C 23.291 0.05 2 580 57 57 LEU CD2 C 23.291 0.05 2 581 57 57 LEU CG C 26.481 0.05 1 582 57 57 LEU N N 117.881 0.05 1 583 58 58 ILE H H 8.059 0.01 1 584 58 58 ILE HA H 3.693 0.01 1 585 58 58 ILE HB H 1.951 0.01 1 586 58 58 ILE HD1 H 0.828 0.01 1 587 58 58 ILE HG12 H 1.794 0.01 2 588 58 58 ILE HG13 H 1.128 0.01 2 589 58 58 ILE HG2 H 1.036 0.01 1 590 58 58 ILE CA C 66.842 0.05 1 591 58 58 ILE CB C 38.573 0.05 1 592 58 58 ILE CD1 C 13.917 0.05 1 593 58 58 ILE CG1 C 27.735 0.05 1 594 58 58 ILE CG2 C 17.354 0.05 1 595 58 58 ILE N N 120.926 0.05 1 596 59 59 LEU H H 8.561 0.01 1 597 59 59 LEU HA H 3.897 0.01 1 598 59 59 LEU HB2 H 1.780 0.01 2 599 59 59 LEU HB3 H 1.475 0.01 2 600 59 59 LEU HD1 H 0.736 0.01 2 601 59 59 LEU HD2 H 0.737 0.01 2 602 59 59 LEU HG H 1.884 0.01 1 603 59 59 LEU CA C 57.858 0.05 1 604 59 59 LEU CB C 40.719 0.05 1 605 59 59 LEU CD1 C 21.197 0.05 2 606 59 59 LEU CD2 C 25.643 0.05 2 607 59 59 LEU CG C 25.688 0.05 1 608 59 59 LEU N N 116.538 0.05 1 609 60 60 SER H H 7.808 0.01 1 610 60 60 SER HA H 4.210 0.01 1 611 60 60 SER HB2 H 4.002 0.01 2 612 60 60 SER CA C 62.866 0.05 1 613 60 60 SER CB C 63.818 0.05 1 614 60 60 SER N N 113.992 0.05 1 615 61 61 ARG H H 7.663 0.01 1 616 61 61 ARG HA H 3.999 0.01 1 617 61 61 ARG HB2 H 2.338 0.01 2 618 61 61 ARG HB3 H 1.973 0.01 2 619 61 61 ARG HD2 H 3.285 0.01 2 620 61 61 ARG HD3 H 3.234 0.01 2 621 61 61 ARG HE H 7.260 0.01 1 622 61 61 ARG HG2 H 1.875 0.01 2 623 61 61 ARG HG3 H 1.755 0.01 2 624 61 61 ARG CA C 59.485 0.05 1 625 61 61 ARG CB C 29.456 0.05 1 626 61 61 ARG CD C 44.110 0.05 1 627 61 61 ARG CG C 27.533 0.05 1 628 61 61 ARG N N 123.133 0.05 1 629 62 62 MET H H 8.436 0.01 1 630 62 62 MET HA H 2.882 0.01 1 631 62 62 MET HB2 H 1.157 0.01 2 632 62 62 MET HB3 H 1.936 0.01 2 633 62 62 MET HE H 1.802 0.01 1 634 62 62 MET HG2 H 1.810 0.01 2 635 62 62 MET HG3 H 1.510 0.01 2 636 62 62 MET CA C 59.208 0.05 1 637 62 62 MET CB C 33.146 0.05 1 638 62 62 MET CE C 17.110 0.05 1 639 62 62 MET CG C 30.080 0.05 1 640 62 62 MET N N 121.073 0.05 1 641 63 63 ASN H H 8.141 0.01 1 642 63 63 ASN HA H 4.153 0.01 1 643 63 63 ASN HB2 H 2.821 0.01 2 644 63 63 ASN HB3 H 2.739 0.01 2 645 63 63 ASN HD21 H 7.322 0.01 2 646 63 63 ASN HD22 H 6.694 0.01 2 647 63 63 ASN CA C 56.742 0.05 1 648 63 63 ASN CB C 38.137 0.05 1 649 63 63 ASN N N 117.061 0.05 1 650 63 63 ASN ND2 N 109.689 0.05 1 651 64 64 LEU H H 7.277 0.01 1 652 64 64 LEU HA H 4.145 0.01 1 653 64 64 LEU HB2 H 1.855 0.01 2 654 64 64 LEU HB3 H 1.696 0.01 2 655 64 64 LEU HD1 H 0.941 0.01 2 656 64 64 LEU HD2 H 0.911 0.01 2 657 64 64 LEU HG H 1.737 0.01 1 658 64 64 LEU CA C 58.000 0.05 1 659 64 64 LEU CB C 41.647 0.05 1 660 64 64 LEU CD1 C 23.826 0.05 2 661 64 64 LEU CD2 C 22.804 0.05 2 662 64 64 LEU CG C 26.166 0.05 1 663 64 64 LEU N N 120.341 0.05 1 664 65 65 ASP H H 7.937 0.01 1 665 65 65 ASP HA H 4.617 0.01 1 666 65 65 ASP HB2 H 2.749 0.01 2 667 65 65 ASP HB3 H 2.750 0.01 2 668 65 65 ASP CA C 57.709 0.05 1 669 65 65 ASP CB C 40.946 0.05 1 670 65 65 ASP N N 121.394 0.05 1 671 66 66 ILE H H 9.055 0.01 1 672 66 66 ILE HA H 3.545 0.01 1 673 66 66 ILE HB H 1.877 0.01 1 674 66 66 ILE HD1 H 0.694 0.01 1 675 66 66 ILE HG12 H 1.726 0.01 2 676 66 66 ILE HG13 H 0.741 0.01 2 677 66 66 ILE HG2 H 0.830 0.01 1 678 66 66 ILE CA C 67.062 0.05 1 679 66 66 ILE CB C 37.881 0.05 1 680 66 66 ILE CD1 C 13.260 0.05 1 681 66 66 ILE CG1 C 28.964 0.05 1 682 66 66 ILE CG2 C 16.512 0.05 1 683 66 66 ILE N N 122.806 0.05 1 684 67 67 SER H H 7.691 0.01 1 685 67 67 SER HA H 4.096 0.01 1 686 67 67 SER HB2 H 4.004 0.01 2 687 67 67 SER CA C 63.234 0.05 1 688 67 67 SER CB C 63.739 0.05 1 689 67 67 SER N N 114.296 0.05 1 690 68 68 LYS H H 7.714 0.01 1 691 68 68 LYS HA H 4.019 0.01 1 692 68 68 LYS HB2 H 1.931 0.01 2 693 68 68 LYS HD2 H 1.720 0.01 2 694 68 68 LYS HD3 H 1.622 0.01 2 695 68 68 LYS HE2 H 2.950 0.01 2 696 68 68 LYS HG2 H 1.426 0.01 2 697 68 68 LYS HG3 H 1.613 0.01 2 698 68 68 LYS CA C 59.321 0.05 1 699 68 68 LYS CB C 32.893 0.05 1 700 68 68 LYS CD C 28.465 0.05 1 701 68 68 LYS CE C 41.963 0.05 1 702 68 68 LYS CG C 24.318 0.05 1 703 68 68 LYS N N 120.436 0.05 1 704 69 69 ALA H H 7.858 0.01 1 705 69 69 ALA HA H 4.194 0.01 1 706 69 69 ALA HB H 1.403 0.01 1 707 69 69 ALA CA C 54.796 0.05 1 708 69 69 ALA CB C 17.174 0.05 1 709 69 69 ALA N N 122.375 0.05 1 710 70 70 ILE H H 8.089 0.01 1 711 70 70 ILE HA H 3.949 0.01 1 712 70 70 ILE HB H 1.934 0.01 1 713 70 70 ILE HD1 H 0.800 0.01 1 714 70 70 ILE HG12 H 1.672 0.01 2 715 70 70 ILE HG13 H 1.187 0.01 2 716 70 70 ILE HG2 H 0.940 0.01 1 717 70 70 ILE CA C 65.052 0.05 1 718 70 70 ILE CB C 38.430 0.05 1 719 70 70 ILE CD1 C 13.213 0.05 1 720 70 70 ILE CG1 C 27.376 0.05 1 721 70 70 ILE CG2 C 16.446 0.05 1 722 70 70 ILE N N 115.277 0.05 1 723 71 71 ARG H H 7.738 0.01 1 724 71 71 ARG HA H 4.232 0.01 1 725 71 71 ARG HB2 H 1.917 0.01 2 726 71 71 ARG HD2 H 3.218 0.01 2 727 71 71 ARG HG2 H 1.770 0.01 2 728 71 71 ARG HG3 H 1.663 0.01 2 729 71 71 ARG CA C 57.845 0.05 1 730 71 71 ARG CB C 29.567 0.05 1 731 71 71 ARG CD C 43.479 0.05 1 732 71 71 ARG CG C 26.527 0.05 1 733 71 71 ARG N N 120.242 0.05 1 734 72 72 ASN H H 8.356 0.01 1 735 72 72 ASN HA H 4.580 0.01 1 736 72 72 ASN HB2 H 2.849 0.01 2 737 72 72 ASN HD21 H 7.603 0.01 2 738 72 72 ASN HD22 H 6.917 0.01 2 739 72 72 ASN CA C 54.927 0.05 1 740 72 72 ASN CB C 39.079 0.05 1 741 72 72 ASN N N 118.092 0.05 1 742 72 72 ASN ND2 N 112.331 0.05 1 743 73 73 ASP H H 8.355 0.01 1 744 73 73 ASP HA H 4.682 0.01 1 745 73 73 ASP HB2 H 2.907 0.01 2 746 73 73 ASP HB3 H 2.808 0.01 2 747 73 73 ASP CA C 55.619 0.05 1 748 73 73 ASP CB C 41.183 0.05 1 749 73 73 ASP N N 118.332 0.05 1 750 74 74 GLY H H 8.016 0.01 1 751 74 74 GLY HA2 H 3.989 0.01 2 752 74 74 GLY HA3 H 3.884 0.01 2 753 74 74 GLY CA C 46.540 0.05 1 754 74 74 GLY N N 107.995 0.05 1 755 75 75 VAL H H 7.535 0.01 1 756 75 75 VAL HA H 4.306 0.01 1 757 75 75 VAL HB H 2.059 0.01 1 758 75 75 VAL HG1 H 0.926 0.01 2 759 75 75 VAL HG2 H 0.923 0.01 2 760 75 75 VAL CA C 62.993 0.05 1 761 75 75 VAL CB C 33.510 0.05 1 762 75 75 VAL CG1 C 20.580 0.05 2 763 75 75 VAL CG2 C 20.533 0.05 2 764 75 75 VAL N N 117.519 0.05 1 765 76 76 THR H H 8.689 0.01 1 766 76 76 THR HA H 4.377 0.01 1 767 76 76 THR HB H 4.128 0.01 1 768 76 76 THR HG2 H 1.190 0.01 1 769 76 76 THR CA C 62.584 0.05 1 770 76 76 THR CB C 70.929 0.05 1 771 76 76 THR CG2 C 20.545 0.05 1 772 76 76 THR N N 120.742 0.05 1 773 77 77 LEU H H 8.442 0.01 1 774 77 77 LEU HA H 4.741 0.01 1 775 77 77 LEU HB2 H 1.694 0.01 2 776 77 77 LEU HB3 H 1.570 0.01 2 777 77 77 LEU HD1 H 0.797 0.01 2 778 77 77 LEU HD2 H 0.719 0.01 2 779 77 77 LEU HG H 1.653 0.01 1 780 77 77 LEU CA C 53.992 0.05 1 781 77 77 LEU CB C 43.421 0.05 1 782 77 77 LEU CD1 C 25.612 0.05 2 783 77 77 LEU CD2 C 21.802 0.05 2 784 77 77 LEU CG C 26.056 0.05 1 785 77 77 LEU N N 126.038 0.05 1 786 78 78 SER H H 8.538 0.01 1 787 78 78 SER HA H 4.537 0.01 1 788 78 78 SER HB2 H 3.985 0.01 2 789 78 78 SER HB3 H 4.411 0.01 2 790 78 78 SER CA C 56.879 0.05 1 791 78 78 SER CB C 66.302 0.05 1 792 78 78 SER N N 119.105 0.05 1 793 79 79 ASP H H 9.031 0.01 1 794 79 79 ASP HA H 4.353 0.01 1 795 79 79 ASP HB2 H 2.728 0.01 2 796 79 79 ASP HB3 H 2.671 0.01 2 797 79 79 ASP CA C 58.293 0.05 1 798 79 79 ASP CB C 40.883 0.05 1 799 79 79 ASP N N 122.282 0.05 1 800 80 80 TYR H H 8.517 0.01 1 801 80 80 TYR HA H 4.093 0.01 1 802 80 80 TYR HB2 H 3.230 0.01 2 803 80 80 TYR HB3 H 2.725 0.01 2 804 80 80 TYR HD1 H 7.010 0.01 3 805 80 80 TYR HE1 H 6.630 0.01 3 806 80 80 TYR CA C 62.644 0.05 1 807 80 80 TYR CB C 39.164 0.05 1 808 80 80 TYR CD1 C 133.362 0.05 3 809 80 80 TYR CE1 C 117.981 0.05 3 810 80 80 TYR N N 119.911 0.05 1 811 81 81 GLN H H 7.815 0.01 1 812 81 81 GLN HA H 3.556 0.01 1 813 81 81 GLN HB2 H 2.388 0.01 2 814 81 81 GLN HB3 H 1.657 0.01 2 815 81 81 GLN HE21 H 7.909 0.01 2 816 81 81 GLN HE22 H 6.944 0.01 2 817 81 81 GLN HG2 H 2.704 0.01 2 818 81 81 GLN HG3 H 2.359 0.01 2 819 81 81 GLN CA C 58.744 0.05 1 820 81 81 GLN CB C 27.083 0.05 1 821 81 81 GLN CG C 34.136 0.05 1 822 81 81 GLN N N 117.694 0.05 1 823 81 81 GLN NE2 N 109.948 0.05 1 824 82 82 SER H H 8.865 0.01 1 825 82 82 SER HA H 3.978 0.01 1 826 82 82 SER HB2 H 3.886 0.01 2 827 82 82 SER CA C 63.512 0.05 1 828 82 82 SER CB C 63.789 0.05 1 829 82 82 SER N N 113.668 0.05 1 830 83 83 LYS H H 8.085 0.01 1 831 83 83 LYS HA H 3.939 0.01 1 832 83 83 LYS HB2 H 1.873 0.01 2 833 83 83 LYS HB3 H 1.856 0.01 2 834 83 83 LYS HD2 H 1.611 0.01 2 835 83 83 LYS HE2 H 2.930 0.01 2 836 83 83 LYS HG2 H 1.532 0.01 2 837 83 83 LYS HG3 H 1.319 0.01 2 838 83 83 LYS CA C 59.965 0.05 1 839 83 83 LYS CB C 32.258 0.05 1 840 83 83 LYS CD C 28.465 0.05 1 841 83 83 LYS CE C 42.065 0.05 1 842 83 83 LYS CG C 24.743 0.05 1 843 83 83 LYS N N 122.388 0.05 1 844 84 84 LYS H H 7.875 0.01 1 845 84 84 LYS HA H 4.039 0.01 1 846 84 84 LYS HB2 H 1.808 0.01 2 847 84 84 LYS HB3 H 1.428 0.01 2 848 84 84 LYS HD2 H 1.574 0.01 2 849 84 84 LYS HD3 H 1.455 0.01 2 850 84 84 LYS HE2 H 2.830 0.01 2 851 84 84 LYS HE3 H 2.659 0.01 2 852 84 84 LYS HG2 H 0.928 0.01 2 853 84 84 LYS CA C 57.386 0.05 1 854 84 84 LYS CB C 30.196 0.05 1 855 84 84 LYS CD C 26.470 0.05 1 856 84 84 LYS CE C 41.697 0.05 1 857 84 84 LYS CG C 22.799 0.05 1 858 84 84 LYS N N 119.540 0.05 1 859 85 85 LEU H H 8.434 0.01 1 860 85 85 LEU HA H 3.961 0.01 1 861 85 85 LEU HB2 H 1.738 0.01 2 862 85 85 LEU HB3 H 1.583 0.01 2 863 85 85 LEU HD1 H 0.839 0.01 2 864 85 85 LEU HD2 H 0.812 0.01 2 865 85 85 LEU HG H 1.716 0.01 1 866 85 85 LEU CA C 58.186 0.05 1 867 85 85 LEU CB C 41.568 0.05 1 868 85 85 LEU CD1 C 24.947 0.05 2 869 85 85 LEU CD2 C 23.976 0.05 2 870 85 85 LEU CG C 26.275 0.05 1 871 85 85 LEU N N 119.742 0.05 1 872 86 86 LYS H H 8.013 0.01 1 873 86 86 LYS HA H 4.023 0.01 1 874 86 86 LYS HB2 H 1.910 0.01 2 875 86 86 LYS HD2 H 1.611 0.01 2 876 86 86 LYS HD3 H 1.619 0.01 2 877 86 86 LYS HE2 H 2.890 0.01 2 878 86 86 LYS HG2 H 1.501 0.01 2 879 86 86 LYS HG3 H 1.378 0.01 2 880 86 86 LYS CA C 59.397 0.05 1 881 86 86 LYS CB C 31.995 0.05 1 882 86 86 LYS CD C 28.238 0.05 1 883 86 86 LYS CE C 42.002 0.05 1 884 86 86 LYS CG C 24.345 0.05 1 885 86 86 LYS N N 120.878 0.05 1 886 87 87 GLU H H 7.877 0.01 1 887 87 87 GLU HA H 3.929 0.01 1 888 87 87 GLU HB2 H 2.248 0.01 2 889 87 87 GLU HB3 H 2.114 0.01 2 890 87 87 GLU HG2 H 2.435 0.01 2 891 87 87 GLU HG3 H 2.120 0.01 2 892 87 87 GLU CA C 59.686 0.05 1 893 87 87 GLU CB C 28.739 0.05 1 894 87 87 GLU CG C 36.445 0.05 1 895 87 87 GLU N N 121.666 0.05 1 896 88 88 LEU H H 8.221 0.01 1 897 88 88 LEU HA H 4.002 0.01 1 898 88 88 LEU HB2 H 2.030 0.01 2 899 88 88 LEU HB3 H 1.710 0.01 2 900 88 88 LEU HD1 H 0.784 0.01 2 901 88 88 LEU HD2 H 0.880 0.01 2 902 88 88 LEU HG H 1.555 0.01 1 903 88 88 LEU CA C 57.858 0.05 1 904 88 88 LEU CB C 42.260 0.05 1 905 88 88 LEU CD1 C 25.219 0.05 2 906 88 88 LEU CD2 C 22.710 0.05 2 907 88 88 LEU CG C 25.949 0.05 1 908 88 88 LEU N N 119.714 0.05 1 909 89 89 THR H H 8.333 0.01 1 910 89 89 THR HA H 4.126 0.01 1 911 89 89 THR HB H 4.296 0.01 1 912 89 89 THR HG2 H 1.210 0.01 1 913 89 89 THR CA C 65.759 0.05 1 914 89 89 THR CB C 70.065 0.05 1 915 89 89 THR CG2 C 20.778 0.05 1 916 89 89 THR N N 110.773 0.05 1 917 90 90 SER H H 7.769 0.01 1 918 90 90 SER HA H 4.414 0.01 1 919 90 90 SER HB2 H 3.982 0.01 2 920 90 90 SER CA C 60.394 0.05 1 921 90 90 SER CB C 64.457 0.05 1 922 90 90 SER N N 116.583 0.05 1 923 91 91 ILE H H 7.468 0.01 1 924 91 91 ILE HA H 3.912 0.01 1 925 91 91 ILE HB H 1.883 0.01 1 926 91 91 ILE HD1 H 0.818 0.01 1 927 91 91 ILE HG12 H 1.740 0.01 2 928 91 91 ILE HG13 H 1.184 0.01 2 929 91 91 ILE HG2 H 0.885 0.01 1 930 91 91 ILE CA C 64.701 0.05 1 931 91 91 ILE CB C 38.229 0.05 1 932 91 91 ILE CD1 C 13.203 0.05 1 933 91 91 ILE CG1 C 27.361 0.05 1 934 91 91 ILE CG2 C 16.909 0.05 1 935 91 91 ILE N N 120.661 0.05 1 936 92 92 SER H H 7.923 0.01 1 937 92 92 SER HA H 4.273 0.01 1 938 92 92 SER HB2 H 3.884 0.01 2 939 92 92 SER HB3 H 3.758 0.01 2 940 92 92 SER CA C 59.441 0.05 1 941 92 92 SER CB C 64.662 0.05 1 942 92 92 SER N N 114.910 0.05 1 943 93 93 ASN H H 7.841 0.01 1 944 93 93 ASN HA H 4.683 0.01 1 945 93 93 ASN HB2 H 2.854 0.01 2 946 93 93 ASN HB3 H 2.756 0.01 2 947 93 93 ASN HD21 H 7.535 0.01 2 948 93 93 ASN HD22 H 6.837 0.01 2 949 93 93 ASN CA C 53.402 0.05 1 950 93 93 ASN CB C 38.972 0.05 1 951 93 93 ASN N N 119.699 0.05 1 952 93 93 ASN ND2 N 112.144 0.05 1 953 94 94 ILE H H 7.816 0.01 1 954 94 94 ILE HA H 4.033 0.01 1 955 94 94 ILE HB H 1.790 0.01 1 956 94 94 ILE HD1 H 0.818 0.01 1 957 94 94 ILE HG12 H 1.457 0.01 2 958 94 94 ILE HG13 H 1.123 0.01 2 959 94 94 ILE HG2 H 0.747 0.01 1 960 94 94 ILE CA C 62.758 0.05 1 961 94 94 ILE CB C 38.780 0.05 1 962 94 94 ILE CD1 C 12.282 0.05 1 963 94 94 ILE CG1 C 26.651 0.05 1 964 94 94 ILE CG2 C 16.550 0.05 1 965 94 94 ILE N N 120.948 0.05 1 966 95 95 ARG H H 8.268 0.01 1 967 95 95 ARG HA H 4.275 0.01 1 968 95 95 ARG HB2 H 1.644 0.01 2 969 95 95 ARG HB3 H 1.626 0.01 2 970 95 95 ARG HD2 H 3.041 0.01 2 971 95 95 ARG HG2 H 1.454 0.01 2 972 95 95 ARG HG3 H 1.398 0.01 2 973 95 95 ARG CA C 55.749 0.05 1 974 95 95 ARG CB C 29.862 0.05 1 975 95 95 ARG CD C 43.264 0.05 1 976 95 95 ARG CG C 26.096 0.05 1 977 95 95 ARG N N 124.317 0.05 1 978 96 96 TYR H H 8.105 0.01 1 979 96 96 TYR HA H 4.527 0.01 1 980 96 96 TYR HB2 H 2.984 0.01 2 981 96 96 TYR HB3 H 2.855 0.01 2 982 96 96 TYR HD1 H 7.063 0.01 3 983 96 96 TYR HE1 H 6.776 0.01 3 984 96 96 TYR CA C 58.182 0.05 1 985 96 96 TYR CB C 39.241 0.05 1 986 96 96 TYR CD1 C 133.259 0.05 3 987 96 96 TYR CE1 C 118.210 0.05 3 988 96 96 TYR N N 121.409 0.05 1 989 97 97 GLY H H 8.155 0.01 1 990 97 97 GLY HA2 H 3.845 0.01 2 991 97 97 GLY HA3 H 3.695 0.01 2 992 97 97 GLY CA C 45.325 0.05 1 993 97 97 GLY N N 110.796 0.05 1 994 98 98 TYR H H 7.506 0.01 1 995 98 98 TYR HA H 4.351 0.01 1 996 98 98 TYR HB2 H 3.054 0.01 2 997 98 98 TYR HB3 H 2.849 0.01 2 998 98 98 TYR HD1 H 7.030 0.01 3 999 98 98 TYR HE1 H 6.767 0.01 3 1000 98 98 TYR CA C 59.226 0.05 1 1001 98 98 TYR CB C 39.563 0.05 1 1002 98 98 TYR CD1 C 133.441 0.05 3 1003 98 98 TYR CE1 C 118.045 0.05 3 1004 98 98 TYR N N 124.525 0.05 1 stop_ save_