data_17288 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N backbone and side-chain chemical shift assignment of the staphylococcal toxin MazF ; _BMRB_accession_number 17288 _BMRB_flat_file_name bmr17288.str _Entry_type original _Submission_date 2010-11-09 _Accession_date 2010-11-09 _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 Zorzini Valentina . . 2 Cheung Ambrose . . 3 Loris Remy . . 4 'van Nuland' Nico A.J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 712 "13C chemical shifts" 523 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-13 update BMRB 'update entry citation' 2011-01-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C, and 15N backbone and side-chain chemical shift assignment of the staphylococcal MazF mRNA interferase.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21213075 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zorzini Valentina . . 2 Haesaerts Sarah . . 3 Cheung Ambrose . . 4 Loris Remy . . 5 'van Nuland' Nico A.J. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 157 _Page_last 160 _Year 2011 _Details . loop_ _Keyword MazF 'Staphylococcus aureus' 'Toxin-Antitoxin module' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SaMazF _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SaMazF $SaMazF stop_ _System_molecular_weight 14791.9 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SaMazF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SaMazF _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'mRNA interferase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; GSSHHHHHHSQDPIRRGDVY LADLSPVQGSEQGGVRPVVI IQNDTGNKYSPTVIVAAITG RINKAKIPTHVEIEKKKYKL DKDSVILLEQIRTLDKKRLK EKLTYLSDDKMKEVDNALMI SLGLNAVAHQKN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 SER 11 GLN 12 ASP 13 PRO 14 ILE 15 ARG 16 ARG 17 GLY 18 ASP 19 VAL 20 TYR 21 LEU 22 ALA 23 ASP 24 LEU 25 SER 26 PRO 27 VAL 28 GLN 29 GLY 30 SER 31 GLU 32 GLN 33 GLY 34 GLY 35 VAL 36 ARG 37 PRO 38 VAL 39 VAL 40 ILE 41 ILE 42 GLN 43 ASN 44 ASP 45 THR 46 GLY 47 ASN 48 LYS 49 TYR 50 SER 51 PRO 52 THR 53 VAL 54 ILE 55 VAL 56 ALA 57 ALA 58 ILE 59 THR 60 GLY 61 ARG 62 ILE 63 ASN 64 LYS 65 ALA 66 LYS 67 ILE 68 PRO 69 THR 70 HIS 71 VAL 72 GLU 73 ILE 74 GLU 75 LYS 76 LYS 77 LYS 78 TYR 79 LYS 80 LEU 81 ASP 82 LYS 83 ASP 84 SER 85 VAL 86 ILE 87 LEU 88 LEU 89 GLU 90 GLN 91 ILE 92 ARG 93 THR 94 LEU 95 ASP 96 LYS 97 LYS 98 ARG 99 LEU 100 LYS 101 GLU 102 LYS 103 LEU 104 THR 105 TYR 106 LEU 107 SER 108 ASP 109 ASP 110 LYS 111 MET 112 LYS 113 GLU 114 VAL 115 ASP 116 ASN 117 ALA 118 LEU 119 MET 120 ILE 121 SER 122 LEU 123 GLY 124 LEU 125 ASN 126 ALA 127 VAL 128 ALA 129 HIS 130 GLN 131 LYS 132 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-29 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 2MF2 "Structural And Biophysical Characterization Of The Mrna Interferase Samazf From Staphylococcus Aureus" 100.00 132 100.00 100.00 1.13e-88 PDB 4MZM "Mazf From S. Aureus Crystal Form I, P212121, 2.1 A" 100.00 133 100.00 100.00 9.06e-89 PDB 4MZP "Mazf From S. Aureus Crystal Form Iii, C2221, 2.7 A" 100.00 133 100.00 100.00 9.06e-89 PDB 4MZT "Mazf From S. Aureus Crystal Form Ii, C2221, 2.3 A" 100.00 133 100.00 100.00 9.06e-89 PDB 4OF1 "Crystal Structure Of Toxin From Staphylococcus Aureus Mu50" 90.15 128 100.00 100.00 5.40e-77 DBJ BAB43155 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus N315]" 90.15 120 100.00 100.00 1.00e-77 DBJ BAB58230 "similar to pemK family of DNA-binding protein [Staphylococcus aureus subsp. aureus Mu50]" 90.15 120 100.00 100.00 1.00e-77 DBJ BAB95857 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus MW2]" 90.15 120 100.00 100.00 1.00e-77 DBJ BAF68246 "PemK family of DNA-binding protein [Staphylococcus aureus subsp. aureus str. Newman]" 90.15 120 100.00 100.00 1.00e-77 DBJ BAF78936 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus Mu3]" 90.15 120 100.00 100.00 1.00e-77 EMBL CAA68928 "ORF1 [Staphylococcus aureus]" 90.15 120 100.00 100.00 1.00e-77 EMBL CAA71064 "unnamed protein product [Staphylococcus aureus subsp. aureus COL]" 87.88 136 99.14 99.14 2.88e-74 EMBL CAG41137 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus MRSA252]" 90.15 120 99.16 99.16 5.37e-77 EMBL CAG43780 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus MSSA476]" 90.15 120 100.00 100.00 1.00e-77 EMBL CAI81642 "conserved hypothetical protein [Staphylococcus aureus RF122]" 87.88 117 100.00 100.00 2.71e-75 GB AAW37020 "PemK family protein [Staphylococcus aureus subsp. aureus COL]" 90.15 120 100.00 100.00 1.00e-77 GB ABD22408 "PemK family protein [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 90.15 120 100.00 100.00 1.00e-77 GB ABD31337 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus NCTC 8325]" 90.15 120 100.00 100.00 1.00e-77 GB ABQ49887 "transcriptional modulator of MazE/toxin, MazF [Staphylococcus aureus subsp. aureus JH9]" 90.15 120 100.00 100.00 1.00e-77 GB ABR52972 "PemK family protein [Staphylococcus aureus subsp. aureus JH1]" 90.15 120 100.00 100.00 1.00e-77 REF WP_000621174 "mRNA interferase MazF [Staphylococcus aureus]" 87.88 117 100.00 100.00 2.71e-75 REF WP_000621175 "MULTISPECIES: mRNA interferase MazF [Bacteria]" 90.15 120 100.00 100.00 1.00e-77 REF WP_000621176 "mRNA interferase MazF [Staphylococcus aureus]" 90.15 120 99.16 99.16 5.37e-77 REF WP_000621177 "mRNA interferase MazF [Staphylococcus aureus]" 90.15 120 99.16 99.16 4.66e-77 REF WP_000621178 "MULTISPECIES: mRNA interferase MazF [Staphylococcus]" 90.15 120 97.48 99.16 5.31e-76 SP A6QIR4 "RecName: Full=Endoribonuclease MazF; AltName: Full=MazFSa; AltName: Full=Toxin MazF; AltName: Full=mRNA interferase MazF" 90.15 120 100.00 100.00 1.00e-77 SP A7X4P5 "RecName: Full=Endoribonuclease MazF; AltName: Full=Toxin MazF; AltName: Full=mRNA interferase MazF" 90.15 120 100.00 100.00 1.00e-77 SP Q2FF56 "RecName: Full=Endoribonuclease MazF; AltName: Full=Toxin MazF; AltName: Full=mRNA interferase MazF" 90.15 120 100.00 100.00 1.00e-77 SP Q2FWI8 "RecName: Full=Endoribonuclease MazF; AltName: Full=Toxin MazF; AltName: Full=mRNA interferase MazF" 90.15 120 100.00 100.00 1.00e-77 SP Q2YUI5 "RecName: Full=Endoribonuclease MazF; AltName: Full=Toxin MazF; AltName: Full=mRNA interferase MazF" 87.88 117 100.00 100.00 2.71e-75 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SaMazF 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 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 $SaMazF 'recombinant technology' . Escherichia coli . pDuet1 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 $SaMazF 1 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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 6.6 . pH pressure 1 . atm temperature 308 . 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 SaMazF _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 10 10 SER HA H 4.357 0.009 1 2 10 10 SER HB2 H 3.828 0.005 1 3 10 10 SER HB3 H 3.828 0.005 1 4 10 10 SER C C 174.376 0.005 1 5 10 10 SER CA C 58.738 0.005 1 6 10 10 SER CB C 63.729 0.005 1 7 11 11 GLN H H 8.381 0.006 1 8 11 11 GLN HA H 4.353 0.008 1 9 11 11 GLN HB2 H 1.920 0.004 2 10 11 11 GLN HB3 H 2.092 0.008 2 11 11 11 GLN HG2 H 2.310 0.005 2 12 11 11 GLN HG3 H 2.309 0.005 2 13 11 11 GLN HE21 H 7.492 0.004 1 14 11 11 GLN HE22 H 6.688 0.003 1 15 11 11 GLN C C 175.411 0.005 1 16 11 11 GLN CA C 55.268 0.005 1 17 11 11 GLN CB C 29.634 0.005 1 18 11 11 GLN CG C 33.951 0.005 1 19 11 11 GLN N N 121.575 0.008 1 20 11 11 GLN NE2 N 111.377 0.008 1 21 12 12 ASP H H 8.274 0.002 1 22 12 12 ASP HA H 4.820 0.002 1 23 12 12 ASP HB2 H 2.646 0.008 2 24 12 12 ASP HB3 H 2.499 0.001 2 25 12 12 ASP C C 174.275 0.005 1 26 12 12 ASP CA C 53.064 0.005 1 27 12 12 ASP CB C 40.485 0.005 1 28 12 12 ASP N N 123.577 0.006 1 29 13 13 PRO HA H 4.352 0.005 1 30 13 13 PRO HB2 H 2.161 0.003 2 31 13 13 PRO HB3 H 1.754 0.004 2 32 13 13 PRO HG2 H 1.908 0.002 2 33 13 13 PRO HG3 H 1.955 0.008 2 34 13 13 PRO HD2 H 3.787 0.003 2 35 13 13 PRO HD3 H 3.633 0.006 2 36 13 13 PRO C C 175.946 0.005 1 37 13 13 PRO CA C 62.925 0.005 1 38 13 13 PRO CB C 32.095 0.005 1 39 13 13 PRO CG C 27.173 0.005 1 40 13 13 PRO CD C 50.614 0.011 1 41 14 14 ILE H H 8.107 0.002 1 42 14 14 ILE HA H 4.053 0.003 1 43 14 14 ILE HB H 1.405 0.008 1 44 14 14 ILE HG12 H 0.939 0.009 2 45 14 14 ILE HG13 H 1.584 0.003 2 46 14 14 ILE HG2 H 0.721 0.008 1 47 14 14 ILE HD1 H 0.609 0.006 1 48 14 14 ILE C C 174.571 0.005 1 49 14 14 ILE CA C 61.831 0.005 1 50 14 14 ILE CB C 39.136 0.005 1 51 14 14 ILE CG1 C 27.420 0.005 1 52 14 14 ILE CG2 C 18.419 0.009 1 53 14 14 ILE CD1 C 14.438 0.005 1 54 14 14 ILE N N 123.717 0.006 1 55 15 15 ARG H H 8.885 0.004 1 56 15 15 ARG HA H 4.912 0.003 1 57 15 15 ARG HB2 H 1.833 0.001 2 58 15 15 ARG HB3 H 1.770 0.011 2 59 15 15 ARG HG2 H 1.474 0.002 2 60 15 15 ARG HG3 H 1.560 0.001 2 61 15 15 ARG HD2 H 3.074 0.004 2 62 15 15 ARG HD3 H 3.074 0.004 2 63 15 15 ARG C C 175.597 0.005 1 64 15 15 ARG CA C 53.179 0.005 1 65 15 15 ARG CB C 33.189 0.005 1 66 15 15 ARG CG C 27.173 0.005 1 67 15 15 ARG CD C 42.968 0.005 1 68 15 15 ARG N N 128.020 0.002 1 69 16 16 ARG H H 10.349 0.004 1 70 16 16 ARG HA H 3.679 0.003 1 71 16 16 ARG HB2 H 1.718 0.003 1 72 16 16 ARG HB3 H 1.718 0.003 1 73 16 16 ARG HG2 H 1.944 0.005 1 74 16 16 ARG HG3 H 1.944 0.005 1 75 16 16 ARG C C 178.286 0.005 1 76 16 16 ARG CA C 58.823 0.005 1 77 16 16 ARG CB C 29.345 0.005 1 78 16 16 ARG CG C 30.324 0.005 1 79 16 16 ARG N N 125.894 0.005 1 80 17 17 GLY H H 9.212 0.004 1 81 17 17 GLY HA2 H 3.782 0.005 2 82 17 17 GLY HA3 H 4.793 0.002 2 83 17 17 GLY C C 173.985 0.005 1 84 17 17 GLY CA C 45.816 0.005 1 85 17 17 GLY N N 117.109 0.006 1 86 18 18 ASP H H 8.500 0.003 1 87 18 18 ASP HA H 4.886 0.001 1 88 18 18 ASP HB2 H 3.284 0.006 2 89 18 18 ASP HB3 H 2.653 0.012 2 90 18 18 ASP C C 175.684 0.005 1 91 18 18 ASP CA C 55.919 0.005 1 92 18 18 ASP CB C 43.241 0.005 1 93 18 18 ASP N N 121.385 0.018 1 94 19 19 VAL H H 8.644 0.003 1 95 19 19 VAL HA H 5.370 0.009 1 96 19 19 VAL HB H 1.674 0.008 1 97 19 19 VAL HG1 H 0.674 0.009 2 98 19 19 VAL HG2 H 0.657 0.006 2 99 19 19 VAL C C 175.615 0.005 1 100 19 19 VAL CA C 60.190 0.005 1 101 19 19 VAL CB C 32.934 0.005 1 102 19 19 VAL CG1 C 21.430 0.005 2 103 19 19 VAL CG2 C 20.610 0.005 2 104 19 19 VAL N N 119.811 0.006 1 105 20 20 TYR H H 8.842 0.010 1 106 20 20 TYR HA H 5.208 0.010 1 107 20 20 TYR HB2 H 2.900 0.006 2 108 20 20 TYR HB3 H 2.330 0.004 2 109 20 20 TYR HD1 H 6.864 0.008 3 110 20 20 TYR HD2 H 6.864 0.008 3 111 20 20 TYR HE1 H 6.953 0.016 3 112 20 20 TYR HE2 H 6.953 0.016 3 113 20 20 TYR C C 175.874 0.005 1 114 20 20 TYR CA C 56.072 0.005 1 115 20 20 TYR CB C 44.335 0.005 1 116 20 20 TYR CD1 C 132.735 0.005 3 117 20 20 TYR CD2 C 132.735 0.005 3 118 20 20 TYR CE1 C 118.948 0.005 3 119 20 20 TYR CE2 C 118.948 0.005 3 120 20 20 TYR N N 126.427 0.009 1 121 21 21 LEU H H 8.653 0.003 1 122 21 21 LEU HA H 4.544 0.007 1 123 21 21 LEU HB2 H 1.442 0.004 2 124 21 21 LEU HB3 H 1.576 0.004 2 125 21 21 LEU HD1 H 0.759 0.005 2 126 21 21 LEU HD2 H 0.806 0.001 2 127 21 21 LEU C C 176.076 0.005 1 128 21 21 LEU CA C 54.965 0.005 1 129 21 21 LEU CB C 43.788 0.005 1 130 21 21 LEU CG C 24.154 0.005 1 131 21 21 LEU CD1 C 24.165 0.005 1 132 21 21 LEU CD2 C 24.165 0.005 1 133 21 21 LEU N N 120.151 0.006 1 134 22 22 ALA H H 8.761 0.007 1 135 22 22 ALA HA H 5.021 0.003 1 136 22 22 ALA HB H 1.059 0.004 1 137 22 22 ALA C C 174.040 0.005 1 138 22 22 ALA CA C 51.150 0.005 1 139 22 22 ALA CB C 24.171 0.011 1 140 22 22 ALA N N 125.630 0.005 1 141 23 23 ASP H H 7.980 0.006 1 142 23 23 ASP HA H 4.860 0.005 1 143 23 23 ASP HB2 H 2.365 0.004 2 144 23 23 ASP HB3 H 3.018 0.006 2 145 23 23 ASP C C 176.026 0.005 1 146 23 23 ASP CA C 53.064 0.005 1 147 23 23 ASP CB C 41.601 0.005 1 148 23 23 ASP N N 117.595 0.007 1 149 24 24 LEU H H 8.699 0.005 1 150 24 24 LEU HA H 4.131 0.002 1 151 24 24 LEU HB2 H 1.752 0.014 2 152 24 24 LEU HB3 H 1.762 0.004 2 153 24 24 LEU HG H 1.437 0.007 1 154 24 24 LEU HD1 H 0.663 0.008 2 155 24 24 LEU HD2 H 0.740 0.005 2 156 24 24 LEU C C 177.566 0.005 1 157 24 24 LEU CA C 54.995 0.005 1 158 24 24 LEU CB C 42.421 0.005 1 159 24 24 LEU CG C 25.833 0.005 1 160 24 24 LEU CD1 C 24.165 0.005 1 161 24 24 LEU N N 125.808 0.002 1 162 25 25 SER H H 8.132 0.002 1 163 25 25 SER HA H 4.284 0.002 1 164 25 25 SER HB2 H 3.918 0.011 2 165 25 25 SER HB3 H 3.907 0.004 2 166 25 25 SER C C 172.058 0.005 1 167 25 25 SER CA C 59.285 0.005 1 168 25 25 SER CB C 62.870 0.005 1 169 25 25 SER N N 116.919 0.006 1 170 26 26 PRO HA H 4.806 0.005 1 171 26 26 PRO HB2 H 2.107 0.001 2 172 26 26 PRO HB3 H 2.445 0.005 2 173 26 26 PRO HG2 H 1.941 0.003 2 174 26 26 PRO HG3 H 1.775 0.004 2 175 26 26 PRO HD2 H 3.493 0.009 2 176 26 26 PRO HD3 H 3.594 0.004 2 177 26 26 PRO C C 176.208 0.005 1 178 26 26 PRO CA C 62.280 0.005 1 179 26 26 PRO CB C 35.376 0.005 1 180 26 26 PRO CG C 24.712 0.005 1 181 26 26 PRO CD C 50.625 0.005 1 182 27 27 VAL H H 8.507 0.005 1 183 27 27 VAL HA H 4.540 0.004 1 184 27 27 VAL HB H 2.444 0.004 1 185 27 27 VAL HG1 H 0.858 0.010 2 186 27 27 VAL HG2 H 0.619 0.005 2 187 27 27 VAL C C 174.589 0.005 1 188 27 27 VAL CA C 60.190 0.005 1 189 27 27 VAL CB C 35.658 0.005 1 190 27 27 VAL CG1 C 23.071 0.005 2 191 27 27 VAL CG2 C 17.298 0.005 2 192 27 27 VAL N N 113.589 0.011 1 193 28 28 GLN H H 8.302 0.001 1 194 28 28 GLN HA H 4.646 0.008 1 195 28 28 GLN HB2 H 1.769 0.004 2 196 28 28 GLN HB3 H 1.989 0.006 2 197 28 28 GLN HG2 H 2.199 0.001 2 198 28 28 GLN HG3 H 2.279 0.008 2 199 28 28 GLN HE21 H 7.278 0.002 1 200 28 28 GLN HE22 H 6.713 0.003 1 201 28 28 GLN C C 175.998 0.005 1 202 28 28 GLN CA C 54.581 0.005 1 203 28 28 GLN CB C 32.663 0.005 1 204 28 28 GLN CG C 33.736 0.005 1 205 28 28 GLN N N 118.302 0.004 1 206 28 28 GLN NE2 N 110.118 0.019 1 207 29 29 GLY H H 8.504 0.001 1 208 29 29 GLY HA2 H 3.676 0.008 2 209 29 29 GLY HA3 H 3.834 0.008 2 210 29 29 GLY C C 175.847 0.005 1 211 29 29 GLY CA C 47.070 0.005 1 212 29 29 GLY N N 107.701 0.003 1 213 30 30 SER H H 9.573 0.003 1 214 30 30 SER HA H 4.414 0.001 1 215 30 30 SER HB2 H 4.052 0.002 2 216 30 30 SER HB3 H 3.647 0.016 2 217 30 30 SER C C 175.095 0.005 1 218 30 30 SER CA C 59.311 0.005 1 219 30 30 SER CB C 63.198 0.005 1 220 30 30 SER N N 122.310 0.006 1 221 31 31 GLU H H 7.799 0.002 1 222 31 31 GLU HA H 3.964 0.001 1 223 31 31 GLU HB2 H 1.952 0.005 2 224 31 31 GLU HB3 H 1.953 0.001 2 225 31 31 GLU HG2 H 2.331 0.002 1 226 31 31 GLU HG3 H 2.331 0.002 1 227 31 31 GLU C C 175.836 0.005 1 228 31 31 GLU CA C 56.635 0.005 1 229 31 31 GLU CB C 29.844 0.005 1 230 31 31 GLU CG C 35.611 0.005 1 231 31 31 GLU N N 123.069 0.012 1 232 32 32 GLN H H 7.738 0.013 1 233 32 32 GLN HA H 4.006 0.005 1 234 32 32 GLN HB2 H 1.793 0.006 2 235 32 32 GLN HB3 H 1.590 0.004 2 236 32 32 GLN HG2 H 1.962 0.008 2 237 32 32 GLN HG3 H 1.958 0.003 2 238 32 32 GLN HE21 H 6.976 0.004 1 239 32 32 GLN HE22 H 6.855 0.003 1 240 32 32 GLN C C 175.460 0.005 1 241 32 32 GLN CA C 56.362 0.005 1 242 32 32 GLN CB C 28.540 0.005 1 243 32 32 GLN CG C 33.462 0.005 1 244 32 32 GLN N N 120.665 0.005 1 245 32 32 GLN NE2 N 111.609 0.005 1 246 33 33 GLY H H 8.465 0.010 1 247 33 33 GLY HA2 H 4.469 0.005 2 248 33 33 GLY HA3 H 3.523 0.007 2 249 33 33 GLY C C 173.944 0.005 1 250 33 33 GLY CA C 44.598 0.011 1 251 33 33 GLY N N 112.239 0.019 1 252 34 34 GLY H H 7.864 0.008 1 253 34 34 GLY HA2 H 4.129 0.006 2 254 34 34 GLY HA3 H 3.810 0.004 2 255 34 34 GLY C C 171.921 0.005 1 256 34 34 GLY CA C 44.609 0.005 1 257 34 34 GLY N N 107.749 0.005 1 258 35 35 VAL H H 7.930 0.002 1 259 35 35 VAL HA H 5.021 0.006 1 260 35 35 VAL HB H 1.947 0.004 1 261 35 35 VAL HG1 H 0.746 0.004 2 262 35 35 VAL HG2 H 0.884 0.004 2 263 35 35 VAL C C 176.582 0.005 1 264 35 35 VAL CA C 61.284 0.005 1 265 35 35 VAL CB C 31.001 0.005 1 266 35 35 VAL CG1 C 21.430 0.005 2 267 35 35 VAL CG2 C 21.157 0.005 2 268 35 35 VAL N N 118.947 0.007 1 269 36 36 ARG H H 8.910 0.002 1 270 36 36 ARG HA H 4.880 0.008 1 271 36 36 ARG HB2 H 1.509 0.007 1 272 36 36 ARG HB3 H 1.509 0.007 1 273 36 36 ARG HG2 H 1.642 0.005 2 274 36 36 ARG HG3 H 1.354 0.005 2 275 36 36 ARG HD2 H 3.145 0.005 2 276 36 36 ARG HD3 H 3.145 0.005 2 277 36 36 ARG C C 172.235 0.005 1 278 36 36 ARG CA C 52.906 0.005 1 279 36 36 ARG CB C 30.397 0.005 1 280 36 36 ARG CG C 30.288 0.005 1 281 36 36 ARG CD C 41.802 0.005 1 282 36 36 ARG N N 125.626 0.005 1 283 37 37 PRO HA H 5.134 0.004 1 284 37 37 PRO HB2 H 1.604 0.009 2 285 37 37 PRO HB3 H 1.754 0.013 2 286 37 37 PRO HG2 H 1.880 0.005 2 287 37 37 PRO HG3 H 1.940 0.005 2 288 37 37 PRO HD3 H 3.634 0.005 1 289 37 37 PRO C C 174.848 0.005 1 290 37 37 PRO CA C 61.549 0.008 1 291 37 37 PRO CB C 31.001 0.005 1 292 37 37 PRO CG C 27.663 0.005 1 293 37 37 PRO CD C 50.625 0.005 1 294 38 38 VAL H H 9.222 0.010 1 295 38 38 VAL HA H 5.105 0.006 1 296 38 38 VAL HB H 1.918 0.004 1 297 38 38 VAL HG1 H 0.911 0.010 2 298 38 38 VAL HG2 H 0.682 0.006 2 299 38 38 VAL C C 173.860 0.005 1 300 38 38 VAL CA C 58.276 0.005 1 301 38 38 VAL CB C 35.855 0.005 1 302 38 38 VAL CG1 C 23.076 0.015 2 303 38 38 VAL CG2 C 18.972 0.009 2 304 38 38 VAL N N 113.561 0.008 1 305 39 39 VAL H H 8.866 0.006 1 306 39 39 VAL HA H 5.360 0.008 1 307 39 39 VAL HB H 1.766 0.002 1 308 39 39 VAL HG1 H 0.882 0.006 2 309 39 39 VAL HG2 H 0.878 0.008 2 310 39 39 VAL C C 175.581 0.005 1 311 39 39 VAL CA C 58.276 0.005 1 312 39 39 VAL CB C 34.830 0.005 1 313 39 39 VAL CG1 C 20.612 0.007 2 314 39 39 VAL CG2 C 22.257 0.012 2 315 39 39 VAL N N 118.740 0.005 1 316 40 40 ILE H H 9.202 0.002 1 317 40 40 ILE HA H 4.189 0.005 1 318 40 40 ILE HB H 2.675 0.007 1 319 40 40 ILE HG12 H 1.471 0.003 2 320 40 40 ILE HG13 H 2.014 0.006 2 321 40 40 ILE HG2 H 0.945 0.007 1 322 40 40 ILE HD1 H 0.593 0.002 1 323 40 40 ILE C C 176.723 0.005 1 324 40 40 ILE CA C 60.464 0.005 1 325 40 40 ILE CB C 35.385 0.005 1 326 40 40 ILE CG1 C 26.882 0.012 1 327 40 40 ILE CG2 C 18.700 0.010 1 328 40 40 ILE CD1 C 9.789 0.005 1 329 40 40 ILE N N 126.242 0.005 1 330 41 41 ILE H H 8.734 0.002 1 331 41 41 ILE HA H 4.645 0.005 1 332 41 41 ILE HB H 2.058 0.006 1 333 41 41 ILE HG12 H 1.231 0.009 2 334 41 41 ILE HG13 H 1.225 0.013 2 335 41 41 ILE HG2 H 0.766 0.004 1 336 41 41 ILE HD1 H 0.761 0.014 1 337 41 41 ILE C C 174.461 0.005 1 338 41 41 ILE CA C 61.407 0.005 1 339 41 41 ILE CB C 39.410 0.005 1 340 41 41 ILE CG1 C 27.080 0.005 1 341 41 41 ILE CG2 C 17.875 0.005 1 342 41 41 ILE CD1 C 15.258 0.005 1 343 41 41 ILE N N 119.284 0.005 1 344 42 42 GLN H H 6.663 0.010 1 345 42 42 GLN HA H 4.352 0.002 1 346 42 42 GLN HB2 H 2.718 0.010 2 347 42 42 GLN HB3 H 1.833 0.004 2 348 42 42 GLN HG2 H 1.653 0.005 2 349 42 42 GLN HG3 H 1.653 0.005 2 350 42 42 GLN HE21 H 8.148 0.005 1 351 42 42 GLN HE22 H 7.678 0.002 1 352 42 42 GLN C C 172.804 0.005 1 353 42 42 GLN CA C 56.428 0.005 1 354 42 42 GLN CB C 31.546 0.005 1 355 42 42 GLN CG C 31.338 0.005 1 356 42 42 GLN N N 121.171 0.004 1 357 42 42 GLN NE2 N 117.579 0.007 1 358 43 43 ASN H H 7.720 0.003 1 359 43 43 ASN HA H 4.457 0.002 1 360 43 43 ASN HB2 H 2.746 0.014 2 361 43 43 ASN HB3 H 3.022 0.007 2 362 43 43 ASN HD21 H 8.150 0.004 1 363 43 43 ASN HD22 H 7.423 0.003 1 364 43 43 ASN C C 174.941 0.005 1 365 43 43 ASN CA C 54.425 0.005 1 366 43 43 ASN CB C 39.957 0.005 1 367 43 43 ASN N N 120.071 0.008 1 368 43 43 ASN ND2 N 110.796 0.007 1 369 44 44 ASP H H 9.005 0.002 1 370 44 44 ASP HA H 4.682 0.002 1 371 44 44 ASP HB2 H 2.748 0.005 2 372 44 44 ASP HB3 H 2.656 0.005 2 373 44 44 ASP C C 178.650 0.005 1 374 44 44 ASP CA C 58.159 0.005 1 375 44 44 ASP CB C 40.950 0.005 1 376 44 44 ASP N N 121.316 0.004 1 377 45 45 THR H H 8.595 0.003 1 378 45 45 THR HA H 4.375 0.003 1 379 45 45 THR HB H 4.091 0.002 1 380 45 45 THR HG2 H 1.352 0.004 1 381 45 45 THR C C 176.746 0.005 1 382 45 45 THR CA C 67.870 0.005 1 383 45 45 THR CB C 67.323 0.005 1 384 45 45 THR CG2 C 22.250 0.005 1 385 45 45 THR N N 121.318 0.006 1 386 46 46 GLY H H 8.415 0.008 1 387 46 46 GLY HA2 H 3.964 0.011 2 388 46 46 GLY HA3 H 3.498 0.009 2 389 46 46 GLY C C 176.320 0.005 1 390 46 46 GLY CA C 47.070 0.005 1 391 46 46 GLY N N 110.500 0.005 1 392 47 47 ASN H H 8.094 0.006 1 393 47 47 ASN HA H 4.085 0.005 1 394 47 47 ASN HB2 H 2.750 0.006 2 395 47 47 ASN HB3 H 2.749 0.006 2 396 47 47 ASN HD21 H 7.238 0.002 1 397 47 47 ASN HD22 H 6.077 0.010 1 398 47 47 ASN C C 177.429 0.005 1 399 47 47 ASN CA C 56.088 0.005 1 400 47 47 ASN CB C 38.186 0.005 1 401 47 47 ASN N N 117.763 0.014 1 402 47 47 ASN ND2 N 112.233 0.009 1 403 48 48 LYS H H 7.609 0.004 1 404 48 48 LYS HA H 4.052 0.003 1 405 48 48 LYS HB2 H 1.342 0.012 2 406 48 48 LYS HB3 H 1.589 0.014 2 407 48 48 LYS HG2 H 0.620 0.007 2 408 48 48 LYS HG3 H 1.182 0.009 2 409 48 48 LYS HD2 H 1.443 0.016 1 410 48 48 LYS HD3 H 1.443 0.016 1 411 48 48 LYS HE2 H 2.789 0.005 1 412 48 48 LYS HE3 H 2.789 0.005 1 413 48 48 LYS C C 178.000 0.005 1 414 48 48 LYS CA C 59.370 0.005 1 415 48 48 LYS CB C 32.915 0.005 1 416 48 48 LYS CG C 24.985 0.005 1 417 48 48 LYS CD C 29.634 0.005 1 418 48 48 LYS CE C 42.148 0.005 1 419 48 48 LYS N N 120.925 0.011 1 420 49 49 TYR H H 7.559 0.003 1 421 49 49 TYR HA H 4.692 0.004 1 422 49 49 TYR HB2 H 2.791 0.006 2 423 49 49 TYR HB3 H 3.237 0.002 2 424 49 49 TYR HD1 H 7.267 0.005 3 425 49 49 TYR HD2 H 7.267 0.005 3 426 49 49 TYR HE1 H 6.838 0.005 3 427 49 49 TYR HE2 H 6.838 0.005 3 428 49 49 TYR C C 176.654 0.005 1 429 49 49 TYR CA C 59.348 0.005 1 430 49 49 TYR CB C 40.504 0.005 1 431 49 49 TYR CD1 C 133.578 0.005 3 432 49 49 TYR CD2 C 133.578 0.005 3 433 49 49 TYR CE1 C 117.990 0.005 3 434 49 49 TYR CE2 C 117.990 0.005 3 435 49 49 TYR N N 113.959 0.007 1 436 50 50 SER H H 8.757 0.003 1 437 50 50 SER HA H 4.949 0.005 1 438 50 50 SER HB2 H 4.132 0.009 2 439 50 50 SER HB3 H 4.133 0.009 2 440 50 50 SER C C 173.659 0.005 1 441 50 50 SER CA C 57.008 0.005 1 442 50 50 SER CB C 64.019 0.005 1 443 50 50 SER N N 117.416 0.010 1 444 51 51 PRO HA H 4.702 0.005 1 445 51 51 PRO HB2 H 2.175 0.005 1 446 51 51 PRO HB3 H 2.175 0.005 1 447 51 51 PRO HG2 H 2.082 0.005 2 448 51 51 PRO HG3 H 2.610 0.005 2 449 51 51 PRO HD2 H 4.086 0.001 2 450 51 51 PRO HD3 H 3.839 0.009 2 451 51 51 PRO C C 175.861 0.005 1 452 51 51 PRO CA C 63.818 0.005 1 453 51 51 PRO CB C 32.316 0.005 1 454 51 51 PRO CG C 27.162 0.005 1 455 51 51 PRO CD C 50.351 0.005 1 456 52 52 THR H H 7.531 0.004 1 457 52 52 THR HA H 5.085 0.005 1 458 52 52 THR HB H 4.002 0.003 1 459 52 52 THR HG2 H 0.776 0.006 1 460 52 52 THR C C 174.058 0.005 1 461 52 52 THR CA C 58.738 0.005 1 462 52 52 THR CB C 71.152 0.005 1 463 52 52 THR CG2 C 21.430 0.005 1 464 52 52 THR N N 107.729 0.017 1 465 53 53 VAL H H 8.883 0.004 1 466 53 53 VAL HA H 4.665 0.007 1 467 53 53 VAL HB H 1.823 0.005 1 468 53 53 VAL HG1 H 0.799 0.002 2 469 53 53 VAL HG2 H 0.631 0.003 2 470 53 53 VAL C C 173.416 0.005 1 471 53 53 VAL CA C 58.697 0.005 1 472 53 53 VAL CB C 35.658 0.005 1 473 53 53 VAL CG1 C 22.250 0.005 2 474 53 53 VAL CG2 C 19.248 0.011 2 475 53 53 VAL N N 108.961 0.007 1 476 54 54 ILE H H 5.957 0.003 1 477 54 54 ILE HA H 4.847 0.003 1 478 54 54 ILE HB H 1.250 0.007 1 479 54 54 ILE HG13 H 1.220 0.005 1 480 54 54 ILE HG2 H 0.734 0.003 1 481 54 54 ILE HD1 H 0.735 0.003 1 482 54 54 ILE C C 175.823 0.005 1 483 54 54 ILE CA C 61.011 0.005 1 484 54 54 ILE CB C 39.957 0.005 1 485 54 54 ILE CG1 C 26.947 0.005 1 486 54 54 ILE CG2 C 18.422 0.005 1 487 54 54 ILE CD1 C 13.630 0.005 1 488 54 54 ILE N N 119.411 0.005 1 489 55 55 VAL H H 9.076 0.004 1 490 55 55 VAL HA H 5.839 0.010 1 491 55 55 VAL HB H 2.046 0.008 1 492 55 55 VAL HG1 H 0.683 0.015 2 493 55 55 VAL HG2 H 0.682 0.004 2 494 55 55 VAL C C 173.442 0.005 1 495 55 55 VAL CA C 58.003 0.005 1 496 55 55 VAL CB C 35.376 0.005 1 497 55 55 VAL CG1 C 17.993 0.005 2 498 55 55 VAL CG2 C 21.991 0.014 2 499 55 55 VAL N N 121.014 0.012 1 500 56 56 ALA H H 8.583 0.004 1 501 56 56 ALA HA H 5.464 0.014 1 502 56 56 ALA HB H 1.181 0.006 1 503 56 56 ALA C C 176.564 0.005 1 504 56 56 ALA CA C 49.782 0.005 1 505 56 56 ALA CB C 23.089 0.013 1 506 56 56 ALA N N 120.240 0.002 1 507 57 57 ALA H H 7.962 0.003 1 508 57 57 ALA HA H 4.310 0.007 1 509 57 57 ALA HB H 1.322 0.003 1 510 57 57 ALA C C 174.349 0.005 1 511 57 57 ALA CA C 52.811 0.002 1 512 57 57 ALA CB C 20.339 0.009 1 513 57 57 ALA N N 122.288 0.006 1 514 58 58 ILE H H 7.472 0.008 1 515 58 58 ILE HA H 4.904 0.003 1 516 58 58 ILE HB H 1.719 0.002 1 517 58 58 ILE HG2 H 0.641 0.004 1 518 58 58 ILE HD1 H 0.513 0.011 1 519 58 58 ILE C C 175.425 0.005 1 520 58 58 ILE CA C 60.105 0.005 1 521 58 58 ILE CB C 39.136 0.005 1 522 58 58 ILE CG1 C 29.389 0.005 1 523 58 58 ILE CG2 C 17.993 0.005 1 524 58 58 ILE CD1 C 14.438 0.005 1 525 58 58 ILE N N 118.415 0.005 1 526 59 59 THR H H 8.809 0.006 1 527 59 59 THR HA H 4.871 0.005 1 528 59 59 THR HB H 3.863 0.001 1 529 59 59 THR HG2 H 1.091 0.004 1 530 59 59 THR C C 171.872 0.005 1 531 59 59 THR CA C 58.965 0.005 1 532 59 59 THR CB C 70.605 0.005 1 533 59 59 THR CG2 C 20.348 0.013 1 534 59 59 THR N N 119.775 0.005 1 535 60 60 GLY HA2 H 3.048 0.003 2 536 60 60 GLY HA3 H 3.477 0.013 2 537 60 60 GLY C C 174.663 0.005 1 538 60 60 GLY CA C 44.882 0.005 1 539 61 61 ARG H H 8.638 0.012 1 540 61 61 ARG HA H 4.097 0.003 1 541 61 61 ARG HB2 H 1.762 0.012 1 542 61 61 ARG HB3 H 1.762 0.012 1 543 61 61 ARG HG2 H 1.631 0.011 1 544 61 61 ARG HG3 H 1.631 0.011 1 545 61 61 ARG HD2 H 3.170 0.002 1 546 61 61 ARG HD3 H 3.170 0.002 1 547 61 61 ARG C C 175.858 0.005 1 548 61 61 ARG CA C 57.182 0.005 1 549 61 61 ARG CB C 30.728 0.005 1 550 61 61 ARG CD C 43.241 0.005 1 551 61 61 ARG N N 122.642 0.005 1 552 62 62 ILE HA H 4.222 0.003 1 553 62 62 ILE HB H 1.705 0.003 1 554 62 62 ILE HG12 H 1.319 0.009 1 555 62 62 ILE HG13 H 1.319 0.009 1 556 62 62 ILE HG2 H 0.906 0.003 1 557 62 62 ILE HD1 H 0.759 0.002 1 558 62 62 ILE CA C 60.468 0.005 1 559 62 62 ILE CB C 40.777 0.005 1 560 62 62 ILE CG2 C 18.425 0.006 1 561 62 62 ILE CD1 C 13.492 0.005 1 562 65 65 ALA HA H 4.367 0.005 1 563 65 65 ALA HB H 1.347 0.016 1 564 65 65 ALA CA C 51.970 0.005 1 565 65 65 ALA CB C 19.520 0.010 1 566 67 67 ILE HB H 1.463 0.006 1 567 67 67 ILE HG2 H 0.587 0.007 1 568 67 67 ILE HD1 H 0.479 0.007 1 569 67 67 ILE CB C 39.683 0.005 1 570 67 67 ILE CG2 C 17.446 0.005 1 571 67 67 ILE CD1 C 12.800 0.005 1 572 68 68 PRO HA H 4.502 0.003 1 573 68 68 PRO HB2 H 1.961 0.010 2 574 68 68 PRO HB3 H 2.396 0.003 2 575 68 68 PRO HG2 H 2.015 0.003 2 576 68 68 PRO HG3 H 1.959 0.014 2 577 68 68 PRO HD2 H 3.754 0.009 2 578 68 68 PRO HD3 H 3.741 0.013 2 579 68 68 PRO C C 176.080 0.005 1 580 68 68 PRO CA C 64.776 0.005 1 581 68 68 PRO CB C 32.642 0.005 1 582 68 68 PRO CG C 27.446 0.005 1 583 68 68 PRO CD C 51.445 0.005 1 584 69 69 THR H H 6.382 0.011 1 585 69 69 THR HA H 4.366 0.002 1 586 69 69 THR HB H 4.629 0.002 1 587 69 69 THR HG2 H 1.060 0.003 1 588 69 69 THR C C 171.903 0.005 1 589 69 69 THR CA C 61.558 0.005 1 590 69 69 THR CB C 68.066 0.005 1 591 69 69 THR CG2 C 21.157 0.005 1 592 69 69 THR N N 101.386 0.005 1 593 70 70 HIS H H 7.871 0.006 1 594 70 70 HIS HA H 5.937 0.008 1 595 70 70 HIS HB2 H 3.298 0.007 2 596 70 70 HIS HB3 H 2.681 0.003 2 597 70 70 HIS HD2 H 7.436 0.004 1 598 70 70 HIS C C 174.812 0.005 1 599 70 70 HIS CA C 52.790 0.005 1 600 70 70 HIS CB C 34.283 0.005 1 601 70 70 HIS N N 121.550 0.004 1 602 71 71 VAL H H 8.129 0.004 1 603 71 71 VAL HA H 4.295 0.004 1 604 71 71 VAL HB H 1.585 0.006 1 605 71 71 VAL HG1 H 0.747 0.007 2 606 71 71 VAL HG2 H 0.893 0.006 2 607 71 71 VAL C C 175.120 0.005 1 608 71 71 VAL CA C 61.011 0.005 1 609 71 71 VAL CB C 36.128 0.005 1 610 71 71 VAL CG1 C 22.524 0.005 2 611 71 71 VAL CG2 C 21.977 0.005 2 612 71 71 VAL N N 120.438 0.004 1 613 72 72 GLU H H 9.178 0.007 1 614 72 72 GLU HA H 4.437 0.004 1 615 72 72 GLU HB2 H 2.087 0.005 2 616 72 72 GLU HB3 H 1.983 0.005 2 617 72 72 GLU HG2 H 2.293 0.016 2 618 72 72 GLU HG3 H 2.289 0.017 2 619 72 72 GLU C C 175.724 0.005 1 620 72 72 GLU CA C 57.371 0.005 1 621 72 72 GLU CB C 30.657 0.005 1 622 72 72 GLU CG C 36.949 0.005 1 623 72 72 GLU N N 128.536 0.009 1 624 73 73 ILE H H 8.351 0.003 1 625 73 73 ILE HA H 4.448 0.006 1 626 73 73 ILE HB H 1.495 0.008 1 627 73 73 ILE HG12 H 1.338 0.006 2 628 73 73 ILE HG13 H 0.669 0.003 2 629 73 73 ILE HG2 H 0.558 0.002 1 630 73 73 ILE HD1 H 0.390 0.008 1 631 73 73 ILE C C 174.200 0.005 1 632 73 73 ILE CA C 60.466 0.005 1 633 73 73 ILE CB C 41.050 0.005 1 634 73 73 ILE CG1 C 25.833 0.005 1 635 73 73 ILE CG2 C 19.247 0.010 1 636 73 73 ILE CD1 C 13.617 0.005 1 637 73 73 ILE N N 117.095 0.009 1 638 74 74 GLU H H 8.986 0.005 1 639 74 74 GLU HA H 4.462 0.005 1 640 74 74 GLU HB2 H 2.210 0.009 2 641 74 74 GLU HB3 H 2.151 0.002 2 642 74 74 GLU HG2 H 2.387 0.007 2 643 74 74 GLU HG3 H 2.510 0.009 2 644 74 74 GLU C C 177.212 0.005 1 645 74 74 GLU CA C 57.008 0.005 1 646 74 74 GLU CB C 30.728 0.005 1 647 74 74 GLU CG C 36.675 0.005 1 648 74 74 GLU N N 126.208 0.005 1 649 75 75 LYS H H 9.232 0.006 1 650 75 75 LYS HA H 3.933 0.003 1 651 75 75 LYS HB2 H 1.430 0.006 2 652 75 75 LYS HB3 H 1.712 0.003 2 653 75 75 LYS HG2 H 1.173 0.002 2 654 75 75 LYS HG3 H 1.365 0.008 2 655 75 75 LYS HD2 H 1.507 0.001 2 656 75 75 LYS HD3 H 1.372 0.001 2 657 75 75 LYS HE2 H 2.933 0.005 1 658 75 75 LYS HE3 H 2.933 0.005 1 659 75 75 LYS C C 178.130 0.005 1 660 75 75 LYS CA C 59.370 0.005 1 661 75 75 LYS CB C 32.095 0.005 1 662 75 75 LYS CG C 24.165 0.005 1 663 75 75 LYS CD C 29.907 0.005 1 664 75 75 LYS CE C 41.914 0.005 1 665 75 75 LYS N N 123.703 0.005 1 666 76 76 LYS H H 8.491 0.009 1 667 76 76 LYS HA H 4.012 0.014 1 668 76 76 LYS HB2 H 1.877 0.013 2 669 76 76 LYS HB3 H 1.794 0.002 2 670 76 76 LYS HG2 H 1.353 0.005 2 671 76 76 LYS HG3 H 1.412 0.011 2 672 76 76 LYS HD2 H 1.666 0.004 2 673 76 76 LYS HD3 H 1.666 0.004 2 674 76 76 LYS HE2 H 2.958 0.006 2 675 76 76 LYS HE3 H 2.958 0.006 2 676 76 76 LYS C C 178.440 0.005 1 677 76 76 LYS CA C 59.096 0.005 1 678 76 76 LYS CB C 32.095 0.005 1 679 76 76 LYS CG C 24.985 0.005 1 680 76 76 LYS CD C 29.087 0.005 1 681 76 76 LYS CE C 40.909 0.005 1 682 76 76 LYS N N 118.166 0.005 1 683 77 77 LYS H H 7.548 0.004 1 684 77 77 LYS HA H 3.940 0.004 1 685 77 77 LYS HB2 H 1.103 0.007 2 686 77 77 LYS HB3 H 1.477 0.006 2 687 77 77 LYS HG2 H 0.565 0.007 2 688 77 77 LYS HG3 H 0.885 0.003 2 689 77 77 LYS HD2 H 1.456 0.006 1 690 77 77 LYS HD3 H 1.456 0.006 1 691 77 77 LYS HE2 H 2.819 0.014 1 692 77 77 LYS HE3 H 2.819 0.014 1 693 77 77 LYS C C 176.819 0.005 1 694 77 77 LYS CA C 58.003 0.005 1 695 77 77 LYS CB C 33.736 0.005 1 696 77 77 LYS CG C 24.985 0.005 1 697 77 77 LYS CD C 29.087 0.005 1 698 77 77 LYS CE C 42.148 0.005 1 699 77 77 LYS N N 117.539 0.004 1 700 78 78 TYR H H 7.086 0.005 1 701 78 78 TYR HA H 4.561 0.002 1 702 78 78 TYR HB2 H 3.136 0.011 2 703 78 78 TYR HB3 H 2.480 0.006 2 704 78 78 TYR HD1 H 7.369 0.012 3 705 78 78 TYR HD2 H 7.369 0.012 3 706 78 78 TYR HE1 H 7.058 0.004 3 707 78 78 TYR HE2 H 7.058 0.004 3 708 78 78 TYR C C 173.061 0.005 1 709 78 78 TYR CA C 58.527 0.005 1 710 78 78 TYR CB C 38.042 0.005 1 711 78 78 TYR CD1 C 133.743 0.005 3 712 78 78 TYR CD2 C 133.743 0.005 3 713 78 78 TYR CE1 C 118.400 0.005 3 714 78 78 TYR CE2 C 118.400 0.005 3 715 78 78 TYR N N 114.068 0.005 1 716 79 79 LYS H H 7.577 0.013 1 717 79 79 LYS HA H 3.923 0.005 1 718 79 79 LYS HB2 H 1.931 0.003 2 719 79 79 LYS HB3 H 1.929 0.003 2 720 79 79 LYS HG2 H 1.284 0.008 2 721 79 79 LYS HG3 H 1.286 0.007 2 722 79 79 LYS HD2 H 1.653 0.001 1 723 79 79 LYS HD3 H 1.653 0.001 1 724 79 79 LYS HE2 H 2.973 0.005 1 725 79 79 LYS HE3 H 2.973 0.005 1 726 79 79 LYS C C 175.681 0.005 1 727 79 79 LYS CA C 57.182 0.005 1 728 79 79 LYS CB C 28.813 0.005 1 729 79 79 LYS CG C 25.259 0.005 1 730 79 79 LYS CD C 29.194 0.005 1 731 79 79 LYS CE C 42.393 0.005 1 732 79 79 LYS N N 113.511 0.002 1 733 80 80 LEU H H 7.385 0.016 1 734 80 80 LEU HA H 4.560 0.014 1 735 80 80 LEU HB2 H 1.482 0.008 2 736 80 80 LEU HB3 H 1.690 0.010 2 737 80 80 LEU HG H 1.484 0.002 1 738 80 80 LEU HD1 H 0.688 0.007 2 739 80 80 LEU HD2 H 0.713 0.012 2 740 80 80 LEU C C 176.755 0.005 1 741 80 80 LEU CA C 53.080 0.005 1 742 80 80 LEU CB C 44.062 0.005 1 743 80 80 LEU CG C 26.352 0.005 1 744 80 80 LEU CD1 C 22.250 0.005 2 745 80 80 LEU CD2 C 26.352 0.005 2 746 80 80 LEU N N 117.078 0.006 1 747 81 81 ASP H H 8.709 0.012 1 748 81 81 ASP HA H 4.365 0.006 1 749 81 81 ASP HB2 H 2.630 0.002 2 750 81 81 ASP HB3 H 2.630 0.002 2 751 81 81 ASP C C 176.241 0.005 1 752 81 81 ASP CA C 55.815 0.005 1 753 81 81 ASP CB C 41.053 0.001 1 754 81 81 ASP N N 117.759 0.002 1 755 82 82 LYS H H 7.299 0.002 1 756 82 82 LYS HA H 4.473 0.002 1 757 82 82 LYS HB2 H 1.906 0.007 2 758 82 82 LYS HB3 H 1.588 0.014 2 759 82 82 LYS HG2 H 1.270 0.015 2 760 82 82 LYS HG3 H 1.303 0.007 2 761 82 82 LYS HD2 H 1.608 0.010 1 762 82 82 LYS HD3 H 1.608 0.010 1 763 82 82 LYS HE2 H 2.935 0.004 1 764 82 82 LYS HE3 H 2.935 0.004 1 765 82 82 LYS C C 176.086 0.005 1 766 82 82 LYS CA C 54.546 0.005 1 767 82 82 LYS CB C 35.581 0.005 1 768 82 82 LYS CG C 23.344 0.005 1 769 82 82 LYS CD C 29.379 0.005 1 770 82 82 LYS N N 113.951 0.012 1 771 83 83 ASP H H 8.883 0.005 1 772 83 83 ASP HA H 4.551 0.001 1 773 83 83 ASP HB2 H 3.107 0.005 1 774 83 83 ASP HB3 H 3.107 0.005 1 775 83 83 ASP C C 175.853 0.005 1 776 83 83 ASP CA C 57.068 0.005 1 777 83 83 ASP CB C 40.207 0.005 1 778 83 83 ASP N N 125.350 0.005 1 779 84 84 SER H H 8.209 0.003 1 780 84 84 SER HA H 5.488 0.002 1 781 84 84 SER HB2 H 3.231 0.005 2 782 84 84 SER HB3 H 3.736 0.005 2 783 84 84 SER C C 172.309 0.005 1 784 84 84 SER CA C 58.918 0.005 1 785 84 84 SER CB C 68.144 0.005 1 786 84 84 SER N N 118.079 0.005 1 787 85 85 VAL H H 9.012 0.015 1 788 85 85 VAL HA H 4.789 0.004 1 789 85 85 VAL HB H 1.550 0.009 1 790 85 85 VAL HG1 H 0.522 0.007 2 791 85 85 VAL HG2 H 0.516 0.008 2 792 85 85 VAL C C 173.545 0.005 1 793 85 85 VAL CA C 60.105 0.005 1 794 85 85 VAL CB C 36.128 0.005 1 795 85 85 VAL CG1 C 21.918 0.006 2 796 85 85 VAL CG2 C 21.430 0.005 2 797 85 85 VAL N N 119.676 0.004 1 798 86 86 ILE H H 9.489 0.004 1 799 86 86 ILE HA H 4.118 0.007 1 800 86 86 ILE HB H 1.589 0.005 1 801 86 86 ILE HG12 H 0.883 0.008 1 802 86 86 ILE HG13 H 0.883 0.008 1 803 86 86 ILE HG2 H 0.693 0.002 1 804 86 86 ILE HD1 H 0.536 0.009 1 805 86 86 ILE C C 174.889 0.005 1 806 86 86 ILE CA C 60.737 0.005 1 807 86 86 ILE CB C 38.863 0.005 1 808 86 86 ILE CG1 C 29.360 0.005 1 809 86 86 ILE CG2 C 19.789 0.005 1 810 86 86 ILE CD1 C 15.258 0.005 1 811 86 86 ILE N N 124.666 0.005 1 812 87 87 LEU H H 8.756 0.009 1 813 87 87 LEU HA H 4.608 0.014 1 814 87 87 LEU HB2 H 1.050 0.016 1 815 87 87 LEU HB3 H 1.050 0.016 1 816 87 87 LEU HG H 1.398 0.007 1 817 87 87 LEU HD1 H 0.660 0.005 2 818 87 87 LEU HD2 H 0.232 0.003 2 819 87 87 LEU C C 176.147 0.005 1 820 87 87 LEU CA C 52.765 0.005 1 821 87 87 LEU CB C 41.874 0.005 1 822 87 87 LEU CG C 26.352 0.005 1 823 87 87 LEU CD1 C 26.352 0.005 2 824 87 87 LEU CD2 C 22.524 0.005 2 825 87 87 LEU N N 127.733 0.005 1 826 88 88 LEU H H 8.850 0.004 1 827 88 88 LEU HA H 4.409 0.004 1 828 88 88 LEU HB2 H 1.919 0.001 1 829 88 88 LEU HB3 H 1.919 0.001 1 830 88 88 LEU HG H 1.657 0.005 1 831 88 88 LEU HD1 H 0.794 0.002 2 832 88 88 LEU HD2 H 0.873 0.004 2 833 88 88 LEU C C 177.196 0.005 1 834 88 88 LEU CA C 54.705 0.005 1 835 88 88 LEU CB C 35.976 0.005 1 836 88 88 LEU CG C 25.559 0.005 1 837 88 88 LEU CD1 C 23.098 0.005 2 838 88 88 LEU CD2 C 25.532 0.005 2 839 88 88 LEU N N 123.550 0.003 1 840 89 89 GLU H H 10.178 0.002 1 841 89 89 GLU HA H 4.695 0.009 1 842 89 89 GLU HB2 H 2.092 0.008 2 843 89 89 GLU HB3 H 1.931 0.014 2 844 89 89 GLU HG2 H 2.254 0.004 2 845 89 89 GLU HG3 H 2.594 0.004 2 846 89 89 GLU C C 176.325 0.005 1 847 89 89 GLU CA C 56.117 0.005 1 848 89 89 GLU CB C 29.105 0.005 1 849 89 89 GLU CG C 35.581 0.005 1 850 89 89 GLU N N 118.774 0.005 1 851 90 90 GLN H H 8.076 0.008 1 852 90 90 GLN HA H 4.558 0.004 1 853 90 90 GLN HB2 H 2.138 0.013 2 854 90 90 GLN HB3 H 2.137 0.012 2 855 90 90 GLN HG2 H 2.449 0.003 2 856 90 90 GLN HG3 H 2.137 0.012 2 857 90 90 GLN HE21 H 7.822 0.002 1 858 90 90 GLN HE22 H 6.790 0.002 1 859 90 90 GLN C C 172.526 0.005 1 860 90 90 GLN CA C 55.093 0.005 1 861 90 90 GLN CB C 26.591 0.005 1 862 90 90 GLN CG C 30.837 0.005 1 863 90 90 GLN N N 126.579 0.001 1 864 90 90 GLN NE2 N 110.471 0.006 1 865 91 91 ILE H H 8.106 0.002 1 866 91 91 ILE HA H 5.335 0.003 1 867 91 91 ILE HB H 1.442 0.001 1 868 91 91 ILE HG12 H 1.313 0.006 1 869 91 91 ILE HG13 H 1.313 0.006 1 870 91 91 ILE HG2 H 0.754 0.013 1 871 91 91 ILE HD1 H 0.758 0.011 1 872 91 91 ILE C C 176.504 0.005 1 873 91 91 ILE CA C 58.276 0.005 1 874 91 91 ILE CB C 41.324 0.005 1 875 91 91 ILE CG1 C 26.639 0.014 1 876 91 91 ILE CG2 C 18.149 0.005 1 877 91 91 ILE CD1 C 13.600 0.005 1 878 91 91 ILE N N 118.487 0.005 1 879 92 92 ARG H H 8.864 0.007 1 880 92 92 ARG HA H 4.593 0.005 1 881 92 92 ARG HB2 H 1.708 0.001 2 882 92 92 ARG HB3 H 1.863 0.010 2 883 92 92 ARG HG2 H 1.690 0.003 1 884 92 92 ARG HG3 H 1.690 0.003 1 885 92 92 ARG C C 174.587 0.005 1 886 92 92 ARG CA C 54.775 0.005 1 887 92 92 ARG CB C 34.556 0.005 1 888 92 92 ARG CD C 41.398 0.005 1 889 92 92 ARG N N 120.735 0.006 1 890 93 93 THR H H 8.225 0.001 1 891 93 93 THR HA H 5.111 0.005 1 892 93 93 THR HB H 4.070 0.008 1 893 93 93 THR HG1 H 5.629 0.003 1 894 93 93 THR HG2 H 1.278 0.004 1 895 93 93 THR C C 173.709 0.005 1 896 93 93 THR CA C 63.472 0.005 1 897 93 93 THR CB C 68.964 0.005 1 898 93 93 THR CG2 C 20.910 0.005 1 899 93 93 THR N N 121.324 0.002 1 900 94 94 LEU H H 9.281 0.003 1 901 94 94 LEU HA H 5.000 0.003 1 902 94 94 LEU HB2 H 1.301 0.003 2 903 94 94 LEU HB3 H 1.372 0.003 2 904 94 94 LEU HG H 1.450 0.003 1 905 94 94 LEU HD1 H 0.627 0.007 2 906 94 94 LEU HD2 H 0.698 0.001 2 907 94 94 LEU C C 176.247 0.005 1 908 94 94 LEU CA C 51.697 0.005 1 909 94 94 LEU CB C 45.156 0.005 1 910 94 94 LEU CG C 26.626 0.005 1 911 94 94 LEU N N 127.406 0.010 1 912 95 95 ASP H H 10.719 0.004 1 913 95 95 ASP HA H 4.396 0.002 1 914 95 95 ASP HB2 H 3.803 0.005 2 915 95 95 ASP HB3 H 3.805 0.005 2 916 95 95 ASP C C 177.608 0.005 1 917 95 95 ASP CA C 56.187 0.005 1 918 95 95 ASP CB C 43.938 0.005 1 919 95 95 ASP N N 125.811 0.004 1 920 96 96 LYS H H 8.216 0.004 1 921 96 96 LYS HA H 3.579 0.004 1 922 96 96 LYS HB2 H 1.857 0.005 2 923 96 96 LYS HB3 H 1.695 0.005 2 924 96 96 LYS HG2 H 1.647 0.007 1 925 96 96 LYS HG3 H 1.647 0.007 1 926 96 96 LYS HD2 H 1.424 0.005 1 927 96 96 LYS HD3 H 1.424 0.005 1 928 96 96 LYS HE2 H 2.973 0.005 1 929 96 96 LYS HE3 H 2.973 0.005 1 930 96 96 LYS C C 178.183 0.005 1 931 96 96 LYS CA C 60.464 0.005 1 932 96 96 LYS CB C 33.299 0.005 1 933 96 96 LYS CG C 28.647 0.005 1 934 96 96 LYS CD C 29.964 0.005 1 935 96 96 LYS CE C 42.100 0.005 1 936 96 96 LYS N N 126.226 0.005 1 937 97 97 LYS H H 9.411 0.011 1 938 97 97 LYS HA H 4.158 0.005 1 939 97 97 LYS HB2 H 1.836 0.012 2 940 97 97 LYS HB3 H 1.836 0.012 2 941 97 97 LYS HG2 H 1.482 0.012 2 942 97 97 LYS HG3 H 1.483 0.013 2 943 97 97 LYS HD2 H 1.671 0.010 1 944 97 97 LYS HD3 H 1.671 0.010 1 945 97 97 LYS HE2 H 2.964 0.002 2 946 97 97 LYS HE3 H 2.964 0.002 2 947 97 97 LYS C C 177.813 0.000 1 948 97 97 LYS CA C 58.276 0.005 1 949 97 97 LYS CB C 31.275 0.005 1 950 97 97 LYS CG C 25.259 0.005 1 951 97 97 LYS CD C 28.920 0.005 1 952 97 97 LYS CE C 42.148 0.005 1 953 97 97 LYS N N 119.529 0.018 1 954 98 98 ARG H H 8.073 0.002 1 955 98 98 ARG HA H 4.180 0.009 1 956 98 98 ARG HB2 H 1.757 0.006 1 957 98 98 ARG HB3 H 1.757 0.006 1 958 98 98 ARG HG2 H 1.357 0.003 2 959 98 98 ARG HG3 H 1.683 0.005 2 960 98 98 ARG HD2 H 3.089 0.003 1 961 98 98 ARG HD3 H 3.089 0.003 1 962 98 98 ARG C C 177.445 0.005 1 963 98 98 ARG CA C 57.729 0.005 1 964 98 98 ARG CB C 32.252 0.005 1 965 98 98 ARG CG C 27.894 0.005 1 966 98 98 ARG CD C 41.874 0.005 1 967 98 98 ARG N N 116.122 0.001 1 968 99 99 LEU H H 7.438 0.002 1 969 99 99 LEU HA H 4.135 0.003 1 970 99 99 LEU HB2 H 1.026 0.017 2 971 99 99 LEU HB3 H 1.833 0.005 2 972 99 99 LEU HG H 1.449 0.004 1 973 99 99 LEU HD1 H 0.262 0.008 2 974 99 99 LEU HD2 H 0.251 0.011 2 975 99 99 LEU C C 176.517 0.005 1 976 99 99 LEU CA C 55.268 0.005 1 977 99 99 LEU CB C 40.230 0.005 1 978 99 99 LEU CG C 26.626 0.005 1 979 99 99 LEU CD1 C 21.704 0.005 2 980 99 99 LEU CD2 C 24.712 0.005 2 981 99 99 LEU N N 116.730 0.005 1 982 100 100 LYS H H 8.987 0.006 1 983 100 100 LYS HA H 4.507 0.001 1 984 100 100 LYS HB2 H 1.592 0.005 2 985 100 100 LYS HB3 H 1.987 0.005 2 986 100 100 LYS HG2 H 1.438 0.004 2 987 100 100 LYS HG3 H 1.438 0.003 2 988 100 100 LYS HD2 H 1.574 0.007 2 989 100 100 LYS HD3 H 1.574 0.007 2 990 100 100 LYS HE2 H 2.940 0.017 2 991 100 100 LYS HE3 H 2.958 0.005 2 992 100 100 LYS C C 176.041 0.005 1 993 100 100 LYS CA C 55.367 0.005 1 994 100 100 LYS CB C 32.021 0.005 1 995 100 100 LYS CG C 24.165 0.005 1 996 100 100 LYS CD C 28.647 0.005 1 997 100 100 LYS N N 123.808 0.003 1 998 101 101 GLU H H 7.727 0.004 1 999 101 101 GLU HA H 4.393 0.005 1 1000 101 101 GLU HB2 H 1.956 0.009 2 1001 101 101 GLU HB3 H 1.931 0.009 2 1002 101 101 GLU HG2 H 2.162 0.007 2 1003 101 101 GLU HG3 H 2.113 0.002 2 1004 101 101 GLU C C 174.547 0.005 1 1005 101 101 GLU CA C 56.635 0.005 1 1006 101 101 GLU CB C 31.821 0.005 1 1007 101 101 GLU CG C 36.069 0.003 1 1008 101 101 GLU N N 117.036 0.005 1 1009 102 102 LYS H H 8.690 0.005 1 1010 102 102 LYS HA H 3.440 0.004 1 1011 102 102 LYS HB2 H 1.615 0.003 1 1012 102 102 LYS HB3 H 1.615 0.003 1 1013 102 102 LYS HG2 H 0.955 0.002 2 1014 102 102 LYS HG3 H 1.213 0.005 2 1015 102 102 LYS HD2 H 0.648 0.004 1 1016 102 102 LYS HD3 H 0.648 0.004 1 1017 102 102 LYS HE2 H 2.968 0.005 1 1018 102 102 LYS HE3 H 2.968 0.005 1 1019 102 102 LYS C C 176.043 0.005 1 1020 102 102 LYS CA C 56.619 0.005 1 1021 102 102 LYS CB C 32.631 0.005 1 1022 102 102 LYS CG C 25.413 0.005 1 1023 102 102 LYS N N 125.088 0.003 1 1024 103 103 LEU H H 9.158 0.005 1 1025 103 103 LEU HA H 4.380 0.002 1 1026 103 103 LEU HB2 H 1.320 0.009 2 1027 103 103 LEU HB3 H 1.438 0.005 2 1028 103 103 LEU HG H 1.520 0.003 1 1029 103 103 LEU HD1 H 0.764 0.012 2 1030 103 103 LEU HD2 H 0.751 0.005 2 1031 103 103 LEU C C 176.738 0.005 1 1032 103 103 LEU CA C 56.362 0.005 1 1033 103 103 LEU CB C 44.062 0.005 1 1034 103 103 LEU CG C 26.780 0.005 1 1035 103 103 LEU CD1 C 24.985 0.005 2 1036 103 103 LEU CD2 C 22.524 0.005 2 1037 103 103 LEU N N 128.029 0.002 1 1038 104 104 THR H H 7.630 0.005 1 1039 104 104 THR HA H 4.519 0.002 1 1040 104 104 THR HB H 4.520 0.005 1 1041 104 104 THR HG2 H 0.972 0.005 1 1042 104 104 THR C C 171.095 0.005 1 1043 104 104 THR CA C 59.832 0.005 1 1044 104 104 THR CB C 66.276 0.005 1 1045 104 104 THR CG2 C 17.869 0.012 1 1046 104 104 THR N N 110.159 0.007 1 1047 105 105 TYR H H 8.625 0.006 1 1048 105 105 TYR HA H 5.275 0.004 1 1049 105 105 TYR HB2 H 3.137 0.008 2 1050 105 105 TYR HB3 H 3.045 0.004 2 1051 105 105 TYR HD1 H 7.001 0.003 3 1052 105 105 TYR HD2 H 7.001 0.003 3 1053 105 105 TYR HE1 H 6.785 0.001 3 1054 105 105 TYR HE2 H 6.785 0.001 3 1055 105 105 TYR C C 173.891 0.005 1 1056 105 105 TYR CA C 56.187 0.005 1 1057 105 105 TYR CB C 40.935 0.005 1 1058 105 105 TYR CD1 C 134.038 0.005 3 1059 105 105 TYR CD2 C 134.038 0.005 3 1060 105 105 TYR CE1 C 117.975 0.005 3 1061 105 105 TYR CE2 C 117.975 0.005 3 1062 105 105 TYR N N 119.127 0.011 1 1063 106 106 LEU H H 8.472 0.004 1 1064 106 106 LEU HA H 4.350 0.004 1 1065 106 106 LEU HB2 H 1.047 0.005 2 1066 106 106 LEU HB3 H 1.825 0.006 2 1067 106 106 LEU HG H 1.662 0.003 1 1068 106 106 LEU HD1 H 0.646 0.010 2 1069 106 106 LEU HD2 H 0.092 0.003 2 1070 106 106 LEU C C 176.090 0.005 1 1071 106 106 LEU CA C 54.448 0.005 1 1072 106 106 LEU CB C 42.148 0.005 1 1073 106 106 LEU CG C 26.923 0.005 1 1074 106 106 LEU CD1 C 26.899 0.005 2 1075 106 106 LEU CD2 C 22.250 0.005 2 1076 106 106 LEU N N 121.442 0.007 1 1077 107 107 SER H H 7.665 0.005 1 1078 107 107 SER HA H 4.525 0.003 1 1079 107 107 SER HB2 H 4.149 0.003 2 1080 107 107 SER HB3 H 4.376 0.001 2 1081 107 107 SER C C 174.664 0.005 1 1082 107 107 SER CA C 57.737 0.005 1 1083 107 107 SER CB C 64.563 0.005 1 1084 107 107 SER N N 114.782 0.003 1 1085 108 108 ASP H H 8.818 0.005 1 1086 108 108 ASP HA H 4.326 0.003 1 1087 108 108 ASP HB2 H 2.712 0.002 2 1088 108 108 ASP HB3 H 2.712 0.002 2 1089 108 108 ASP C C 178.646 0.005 1 1090 108 108 ASP CA C 57.729 0.005 1 1091 108 108 ASP CB C 40.504 0.005 1 1092 108 108 ASP N N 120.971 0.002 1 1093 109 109 ASP H H 8.632 0.002 1 1094 109 109 ASP HA H 4.336 0.002 1 1095 109 109 ASP HB2 H 2.765 0.004 2 1096 109 109 ASP HB3 H 2.619 0.007 2 1097 109 109 ASP C C 178.612 0.005 1 1098 109 109 ASP CA C 56.909 0.005 1 1099 109 109 ASP CB C 39.683 0.005 1 1100 109 109 ASP N N 117.816 0.007 1 1101 110 110 LYS H H 7.704 0.002 1 1102 110 110 LYS HA H 4.328 0.005 1 1103 110 110 LYS HB2 H 1.990 0.005 2 1104 110 110 LYS HB3 H 1.800 0.005 2 1105 110 110 LYS HG2 H 1.404 0.001 1 1106 110 110 LYS HG3 H 1.404 0.001 1 1107 110 110 LYS HE2 H 3.111 0.005 1 1108 110 110 LYS HE3 H 3.111 0.005 1 1109 110 110 LYS C C 179.030 0.005 1 1110 110 110 LYS CA C 56.158 0.005 1 1111 110 110 LYS CB C 29.906 0.005 1 1112 110 110 LYS CG C 24.329 0.005 1 1113 110 110 LYS CD C 26.344 0.005 1 1114 110 110 LYS N N 122.693 0.015 1 1115 111 111 MET H H 8.501 0.003 1 1116 111 111 MET HA H 4.548 0.008 1 1117 111 111 MET HB2 H 2.024 0.005 2 1118 111 111 MET HB3 H 2.164 0.005 2 1119 111 111 MET HG3 H 1.960 0.005 1 1120 111 111 MET C C 178.312 0.005 1 1121 111 111 MET CA C 56.072 0.005 1 1122 111 111 MET CB C 30.211 0.005 1 1123 111 111 MET CG C 32.469 0.005 1 1124 111 111 MET N N 118.679 0.002 1 1125 112 112 LYS H H 7.768 0.009 1 1126 112 112 LYS HA H 4.186 0.006 1 1127 112 112 LYS HB2 H 1.964 0.013 2 1128 112 112 LYS HB3 H 1.953 0.008 2 1129 112 112 LYS HG2 H 1.666 0.006 2 1130 112 112 LYS HG3 H 1.507 0.006 2 1131 112 112 LYS HD3 H 1.730 0.006 1 1132 112 112 LYS HE2 H 2.994 0.001 1 1133 112 112 LYS HE3 H 2.994 0.001 1 1134 112 112 LYS C C 179.766 0.005 1 1135 112 112 LYS CA C 59.643 0.005 1 1136 112 112 LYS CB C 32.095 0.005 1 1137 112 112 LYS CG C 25.259 0.005 1 1138 112 112 LYS CD C 29.087 0.005 1 1139 112 112 LYS CE C 42.148 0.005 1 1140 112 112 LYS N N 119.508 0.005 1 1141 113 113 GLU H H 7.285 0.005 1 1142 113 113 GLU HA H 4.118 0.008 1 1143 113 113 GLU HB2 H 2.480 0.009 2 1144 113 113 GLU HB3 H 2.212 0.007 2 1145 113 113 GLU HG2 H 2.253 0.003 2 1146 113 113 GLU HG3 H 2.594 0.005 2 1147 113 113 GLU C C 180.513 0.005 1 1148 113 113 GLU CA C 59.643 0.005 1 1149 113 113 GLU CB C 30.454 0.005 1 1150 113 113 GLU CG C 36.675 0.005 1 1151 113 113 GLU N N 118.654 0.017 1 1152 114 114 VAL H H 8.051 0.006 1 1153 114 114 VAL HA H 3.401 0.003 1 1154 114 114 VAL HB H 2.582 0.003 1 1155 114 114 VAL HG1 H 0.922 0.011 2 1156 114 114 VAL HG2 H 0.834 0.011 2 1157 114 114 VAL C C 176.665 0.005 1 1158 114 114 VAL CA C 67.323 0.005 1 1159 114 114 VAL CB C 31.001 0.005 1 1160 114 114 VAL CG1 C 24.438 0.005 2 1161 114 114 VAL CG2 C 21.157 0.005 2 1162 114 114 VAL N N 122.788 0.006 1 1163 115 115 ASP H H 8.906 0.003 1 1164 115 115 ASP HA H 4.178 0.006 1 1165 115 115 ASP HB2 H 2.862 0.007 2 1166 115 115 ASP HB3 H 2.482 0.016 2 1167 115 115 ASP C C 178.303 0.005 1 1168 115 115 ASP CA C 58.003 0.005 1 1169 115 115 ASP CB C 39.683 0.005 1 1170 115 115 ASP N N 122.095 0.009 1 1171 116 116 ASN H H 7.672 0.003 1 1172 116 116 ASN HA H 4.359 0.007 1 1173 116 116 ASN HB2 H 2.825 0.004 2 1174 116 116 ASN HB3 H 2.825 0.004 2 1175 116 116 ASN HD21 H 7.718 0.005 1 1176 116 116 ASN HD22 H 6.824 0.005 1 1177 116 116 ASN C C 177.381 0.005 1 1178 116 116 ASN CA C 56.635 0.005 1 1179 116 116 ASN CB C 38.863 0.005 1 1180 116 116 ASN N N 117.108 0.008 1 1181 116 116 ASN ND2 N 112.930 0.007 1 1182 117 117 ALA H H 7.946 0.003 1 1183 117 117 ALA HA H 4.134 0.004 1 1184 117 117 ALA HB H 1.410 0.003 1 1185 117 117 ALA C C 179.825 0.005 1 1186 117 117 ALA CA C 54.995 0.005 1 1187 117 117 ALA CB C 19.521 0.011 1 1188 117 117 ALA N N 121.989 0.013 1 1189 118 118 LEU H H 8.949 0.005 1 1190 118 118 LEU HA H 3.946 0.005 1 1191 118 118 LEU HB2 H 1.582 0.011 2 1192 118 118 LEU HB3 H 2.033 0.009 2 1193 118 118 LEU HG H 1.432 0.004 1 1194 118 118 LEU HD1 H 0.919 0.006 2 1195 118 118 LEU HD2 H 0.771 0.014 2 1196 118 118 LEU C C 178.493 0.005 1 1197 118 118 LEU CA C 57.456 0.005 1 1198 118 118 LEU CB C 43.241 0.005 1 1199 118 118 LEU CG C 25.506 0.005 1 1200 118 118 LEU CD1 C 25.259 0.005 1 1201 118 118 LEU N N 121.417 0.006 1 1202 119 119 MET H H 8.004 0.004 1 1203 119 119 MET HA H 3.891 0.004 1 1204 119 119 MET HB2 H 2.382 0.006 2 1205 119 119 MET HB3 H 2.382 0.006 2 1206 119 119 MET HG2 H 2.843 0.007 2 1207 119 119 MET HG3 H 2.474 0.007 2 1208 119 119 MET HE H 1.938 0.004 1 1209 119 119 MET C C 178.639 0.005 1 1210 119 119 MET CA C 59.370 0.005 1 1211 119 119 MET CB C 31.821 0.005 1 1212 119 119 MET CG C 33.462 0.005 1 1213 119 119 MET N N 117.163 0.005 1 1214 120 120 ILE H H 7.492 0.013 1 1215 120 120 ILE HA H 3.745 0.006 1 1216 120 120 ILE HB H 1.771 0.014 1 1217 120 120 ILE HG12 H 1.718 0.004 2 1218 120 120 ILE HG13 H 1.050 0.004 2 1219 120 120 ILE HG2 H 0.746 0.007 1 1220 120 120 ILE HD1 H 0.797 0.006 1 1221 120 120 ILE C C 180.131 0.005 1 1222 120 120 ILE CA C 64.577 0.012 1 1223 120 120 ILE CB C 38.042 0.005 1 1224 120 120 ILE CG1 C 28.813 0.005 1 1225 120 120 ILE CG2 C 17.172 0.005 1 1226 120 120 ILE CD1 C 13.344 0.005 1 1227 120 120 ILE N N 118.019 0.009 1 1228 121 121 SER H H 8.719 0.007 1 1229 121 121 SER HA H 3.865 0.006 1 1230 121 121 SER HB2 H 3.831 0.003 2 1231 121 121 SER HB3 H 4.090 0.003 2 1232 121 121 SER C C 177.277 0.005 1 1233 121 121 SER CA C 60.464 0.005 1 1234 121 121 SER CB C 64.315 0.005 1 1235 121 121 SER N N 115.555 0.005 1 1236 122 122 LEU H H 7.983 0.009 1 1237 122 122 LEU HA H 4.627 0.004 1 1238 122 122 LEU HB2 H 1.640 0.012 2 1239 122 122 LEU HB3 H 1.661 0.006 2 1240 122 122 LEU HG H 1.737 0.012 1 1241 122 122 LEU HD1 H 0.706 0.015 2 1242 122 122 LEU HD2 H 0.694 0.009 2 1243 122 122 LEU C C 175.009 0.005 1 1244 122 122 LEU CA C 53.664 0.005 1 1245 122 122 LEU CB C 41.601 0.005 1 1246 122 122 LEU CG C 26.873 0.005 1 1247 122 122 LEU CD1 C 23.618 0.005 2 1248 122 122 LEU CD2 C 25.810 0.010 2 1249 122 122 LEU N N 114.545 0.005 1 1250 123 123 GLY H H 7.640 0.004 1 1251 123 123 GLY HA2 H 3.545 0.006 2 1252 123 123 GLY HA3 H 3.967 0.008 2 1253 123 123 GLY C C 174.654 0.005 1 1254 123 123 GLY CA C 47.070 0.005 1 1255 123 123 GLY N N 105.901 0.003 1 1256 124 124 LEU H H 8.377 0.008 1 1257 124 124 LEU HA H 4.310 0.002 1 1258 124 124 LEU HB2 H 1.529 0.008 2 1259 124 124 LEU HB3 H 1.526 0.007 2 1260 124 124 LEU HG H 1.446 0.002 1 1261 124 124 LEU HD1 H 0.765 0.010 2 1262 124 124 LEU HD2 H 0.738 0.001 2 1263 124 124 LEU C C 176.064 0.005 1 1264 124 124 LEU CA C 54.174 0.005 1 1265 124 124 LEU CB C 43.357 0.005 1 1266 124 124 LEU CG C 26.106 0.005 1 1267 124 124 LEU CD1 C 22.797 0.005 2 1268 124 124 LEU CD2 C 26.079 0.005 2 1269 124 124 LEU N N 117.718 0.001 1 1270 125 125 ASN H H 8.230 0.002 1 1271 125 125 ASN HA H 4.589 0.002 1 1272 125 125 ASN HB2 H 2.631 0.015 2 1273 125 125 ASN HB3 H 2.649 0.012 2 1274 125 125 ASN HD21 H 7.508 0.005 1 1275 125 125 ASN HD22 H 6.789 0.003 1 1276 125 125 ASN C C 174.498 0.005 1 1277 125 125 ASN CA C 53.064 0.005 1 1278 125 125 ASN CB C 39.136 0.005 1 1279 125 125 ASN N N 117.776 0.003 1 1280 125 125 ASN ND2 N 112.803 0.007 1 1281 126 126 ALA H H 8.147 0.002 1 1282 126 126 ALA HA H 4.270 0.012 1 1283 126 126 ALA HB H 1.322 0.007 1 1284 126 126 ALA C C 177.601 0.005 1 1285 126 126 ALA CA C 52.517 0.005 1 1286 126 126 ALA CB C 19.246 0.009 1 1287 126 126 ALA N N 124.069 0.002 1 1288 127 127 VAL H H 7.906 0.005 1 1289 127 127 VAL HA H 4.016 0.001 1 1290 127 127 VAL HB H 2.009 0.004 1 1291 127 127 VAL HG1 H 0.862 0.005 1 1292 127 127 VAL HG2 H 0.862 0.005 1 1293 127 127 VAL C C 175.907 0.005 1 1294 127 127 VAL CA C 62.378 0.005 1 1295 127 127 VAL CB C 32.642 0.005 1 1296 127 127 VAL CG1 C 21.157 0.005 1 1297 127 127 VAL CG2 C 21.157 0.005 1 1298 127 127 VAL N N 118.388 0.007 1 1299 128 128 ALA H H 8.130 0.008 1 1300 128 128 ALA HA H 4.259 0.003 1 1301 128 128 ALA HB H 1.291 0.005 1 1302 128 128 ALA C C 177.342 0.005 1 1303 128 128 ALA CA C 52.517 0.005 1 1304 128 128 ALA CB C 19.247 0.010 1 1305 128 128 ALA N N 126.580 0.004 1 1306 129 129 HIS H H 8.145 0.005 1 1307 129 129 HIS HA H 4.590 0.003 1 1308 129 129 HIS HB2 H 3.050 0.007 1 1309 129 129 HIS HB3 H 3.050 0.007 1 1310 129 129 HIS HD2 H 6.993 0.005 1 1311 129 129 HIS C C 174.951 0.005 1 1312 129 129 HIS CA C 55.798 0.005 1 1313 129 129 HIS CB C 30.472 0.005 1 1314 129 129 HIS N N 118.216 0.005 1 1315 130 130 GLN H H 8.232 0.005 1 1316 130 130 GLN HA H 4.291 0.002 1 1317 130 130 GLN HB2 H 2.052 0.003 2 1318 130 130 GLN HB3 H 1.934 0.001 2 1319 130 130 GLN HG2 H 2.297 0.004 2 1320 130 130 GLN HG3 H 2.297 0.004 2 1321 130 130 GLN HE21 H 7.489 0.004 1 1322 130 130 GLN HE22 H 6.789 0.006 1 1323 130 130 GLN C C 175.449 0.005 1 1324 130 130 GLN CA C 55.798 0.005 1 1325 130 130 GLN CB C 29.634 0.005 1 1326 130 130 GLN CG C 33.714 0.005 1 1327 130 130 GLN N N 121.756 0.005 1 1328 130 130 GLN NE2 N 112.192 0.017 1 1329 131 131 LYS H H 8.334 0.004 1 1330 131 131 LYS HA H 4.311 0.004 1 1331 131 131 LYS HB2 H 1.820 0.009 2 1332 131 131 LYS HB3 H 1.712 0.001 2 1333 131 131 LYS HG2 H 1.399 0.004 1 1334 131 131 LYS HG3 H 1.399 0.004 1 1335 131 131 LYS HD2 H 1.649 0.010 1 1336 131 131 LYS HD3 H 1.649 0.010 1 1337 131 131 LYS HE2 H 2.940 0.009 1 1338 131 131 LYS HE3 H 2.940 0.009 1 1339 131 131 LYS C C 175.287 0.005 1 1340 131 131 LYS CA C 56.345 0.005 1 1341 131 131 LYS CB C 33.189 0.005 1 1342 131 131 LYS CG C 25.000 0.005 1 1343 131 131 LYS CD C 28.813 0.005 1 1344 131 131 LYS CE C 42.148 0.005 1 1345 131 131 LYS N N 123.309 0.005 1 1346 132 132 ASN H H 8.013 0.001 1 1347 132 132 ASN HA H 4.450 0.005 1 1348 132 132 ASN HB2 H 2.638 0.005 2 1349 132 132 ASN HB3 H 2.640 0.002 2 1350 132 132 ASN HD21 H 7.437 0.005 1 1351 132 132 ASN HD22 H 6.752 0.007 1 1352 132 132 ASN C C 179.386 0.005 1 1353 132 132 ASN CA C 54.799 0.005 1 1354 132 132 ASN CB C 40.494 0.009 1 1355 132 132 ASN N N 125.753 0.009 1 1356 132 132 ASN ND2 N 112.377 0.002 1 stop_ save_