data_17403 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C resonance assignment of the N-terminal C39-peptidase like domain of the ABC transporter Haemolysin B (HlyB) ; _BMRB_accession_number 17403 _BMRB_flat_file_name bmr17403.str _Entry_type original _Submission_date 2011-01-10 _Accession_date 2011-01-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The C39 peptidase like domain of the ATP-binding cassette transporter haemolysin B from E. coli shows no proteolytic activity, nonetheless it is crucial for the function of this transporter. In order to elucidate the contribution of the isolated C39 peptidase like domain in the whole transport process, the backbone and side chain NMR chemical shifts have been assigned.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lecher Justin . . 2 Willbold Dieter . . 3 Stoldt Matthias . . 4 Schmitt Lutz . . 5 Smits Sander . . 6 Schwarz Christian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 885 "13C chemical shifts" 657 "15N chemical shifts" 169 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-09 update BMRB 'update entry citation' 2011-08-31 update author 'update cs based on file of PDB entry 3zua' 2011-03-07 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 15N and 13C resonance assignment of the N-terminal C39 peptidase-like domain of the ABC transporter Haemolysin B (HlyB).' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21347827 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lecher Justin . . 2 Stoldt Matthias . . 3 Schwarz Christian K.W. . 4 Smits Sander H.J. . 5 Schmitt Lutz . . 6 Willbold Dieter . . 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 199 _Page_last 201 _Year 2011 _Details . loop_ _Keyword 'ABC transporter' 'C39 peptidase' 'heteronuclear NMR' 'resonance assignment' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HlyB-C39 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label C39-137 $C39-137 stop_ _System_molecular_weight 16089.4973 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details 'Due to clonig artifacts and residual overhang from protease cleavage the proteins starts with GAMANS instead of M.' save_ ######################## # Monomeric polymers # ######################## save_C39-137 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HlyB_C39_domain _Molecular_mass 16089.4973 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 142 _Mol_residue_sequence ; GAMANSDSCHKIDYGLYALE ILAQYHNVSVNPEEIKHRFD TDGTGLGLTSWLLAAKSLEL KVKQVKKTIDRLNFISLPAL VWREDGRHFILTKVSKEANR YLIFDLEQRNPRVLEQSEFE ALYQGHIILIASRSSVAGKL AK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 GLY 2 -3 ALA 3 -2 MET 4 -1 ALA 5 0 ASN 6 1 SER 7 2 ASP 8 3 SER 9 4 CYS 10 5 HIS 11 6 LYS 12 7 ILE 13 8 ASP 14 9 TYR 15 10 GLY 16 11 LEU 17 12 TYR 18 13 ALA 19 14 LEU 20 15 GLU 21 16 ILE 22 17 LEU 23 18 ALA 24 19 GLN 25 20 TYR 26 21 HIS 27 22 ASN 28 23 VAL 29 24 SER 30 25 VAL 31 26 ASN 32 27 PRO 33 28 GLU 34 29 GLU 35 30 ILE 36 31 LYS 37 32 HIS 38 33 ARG 39 34 PHE 40 35 ASP 41 36 THR 42 37 ASP 43 38 GLY 44 39 THR 45 40 GLY 46 41 LEU 47 42 GLY 48 43 LEU 49 44 THR 50 45 SER 51 46 TRP 52 47 LEU 53 48 LEU 54 49 ALA 55 50 ALA 56 51 LYS 57 52 SER 58 53 LEU 59 54 GLU 60 55 LEU 61 56 LYS 62 57 VAL 63 58 LYS 64 59 GLN 65 60 VAL 66 61 LYS 67 62 LYS 68 63 THR 69 64 ILE 70 65 ASP 71 66 ARG 72 67 LEU 73 68 ASN 74 69 PHE 75 70 ILE 76 71 SER 77 72 LEU 78 73 PRO 79 74 ALA 80 75 LEU 81 76 VAL 82 77 TRP 83 78 ARG 84 79 GLU 85 80 ASP 86 81 GLY 87 82 ARG 88 83 HIS 89 84 PHE 90 85 ILE 91 86 LEU 92 87 THR 93 88 LYS 94 89 VAL 95 90 SER 96 91 LYS 97 92 GLU 98 93 ALA 99 94 ASN 100 95 ARG 101 96 TYR 102 97 LEU 103 98 ILE 104 99 PHE 105 100 ASP 106 101 LEU 107 102 GLU 108 103 GLN 109 104 ARG 110 105 ASN 111 106 PRO 112 107 ARG 113 108 VAL 114 109 LEU 115 110 GLU 116 111 GLN 117 112 SER 118 113 GLU 119 114 PHE 120 115 GLU 121 116 ALA 122 117 LEU 123 118 TYR 124 119 GLN 125 120 GLY 126 121 HIS 127 122 ILE 128 123 ILE 129 124 LEU 130 125 ILE 131 126 ALA 132 127 SER 133 128 ARG 134 129 SER 135 130 SER 136 131 VAL 137 132 ALA 138 133 GLY 139 134 LYS 140 135 LEU 141 136 ALA 142 137 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 3ZUA "A C39-Like Domain" 100.00 142 100.00 100.00 6.66e-99 EMBL CAD33760 "hemolysin B [Escherichia coli]" 95.77 707 99.26 99.26 2.03e-87 EMBL CAD42038 "HlyB protein [Escherichia coli]" 95.77 707 99.26 99.26 2.03e-87 EMBL CAK02716 "HlyB protein [Escherichia coli]" 95.77 707 98.53 98.53 1.04e-86 EMBL CAM84370 "hemolysin secretion ATP-binding protein HlyB [Escherichia coli ABU 83972]" 95.77 707 98.53 98.53 1.04e-86 EMBL CAM84374 "hemolysin secretion ATP-binding protein HlyB [Escherichia coli]" 95.77 707 98.53 98.53 1.04e-86 GB AAA23976 "chromosomal hemolysin B (hlyB) [Escherichia coli]" 95.77 707 98.53 98.53 4.13e-86 GB AAA23978 "hemolysoin B [Escherichia coli]" 95.77 707 100.00 100.00 6.15e-88 GB AAN82021 "Hemolysin B [Escherichia coli CFT073]" 95.77 707 99.26 99.26 1.99e-87 GB ABE10328 "hemolysin secretion protein HlyB [Escherichia coli UTI89]" 95.77 707 100.00 100.00 6.15e-88 GB ABG71799 "alpha-hemolysin translocation ATP-binding protein HlyB [Escherichia coli 536]" 95.77 707 99.26 99.26 2.03e-87 REF WP_000376537 "peptidase C39 [Escherichia coli]" 95.77 707 97.06 97.79 1.33e-85 REF WP_000376540 "peptidase C39 [Escherichia coli]" 95.77 707 97.79 97.79 3.17e-86 REF WP_000376541 "peptidase C39 [Escherichia coli]" 95.77 707 98.53 98.53 1.04e-86 REF WP_000376543 "alpha-hemolysin translocation ATP-binding protein HlyB [Escherichia coli]" 95.77 707 100.00 100.00 6.15e-88 REF WP_000376544 "alpha-hemolysin translocation ATP-binding protein HlyB [Escherichia coli]" 95.77 707 99.26 99.26 2.03e-87 SP P10089 "RecName: Full=Alpha-hemolysin translocation ATP-binding protein HlyB" 95.77 707 98.53 98.53 4.13e-86 SP Q47258 "RecName: Full=Alpha-hemolysin translocation ATP-binding protein HlyB" 95.77 707 100.00 100.00 6.15e-88 SP Q8FDZ8 "RecName: Full=Alpha-hemolysin translocation ATP-binding protein HlyB" 95.77 707 99.26 99.26 1.99e-87 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $C39-137 'E. coli' 562 Bacteria . Escherichia coli 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 $C39-137 'recombinant technology' 'Escherichia coli' Escherichia coli 'Bl21 (DE3) pLysS' pET22a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Uniform_15N13C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C39-137 2.0 mM '[U-13C; U-15N]' H2O 93 % '[U-13C; U-15N]' D2O 7 % '[U-13C; U-15N]' stop_ save_ save_Uniform_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C39-137 2.5 mM [U-15N] H2O 93 % [U-15N] D2O 7 % [U-15N] stop_ save_ save_Uniform_15N13C_deuterated_buffer _Saveframe_category sample _Sample_type solution _Details 'all buffer components are deuterated' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C39-137 2.5 mM '[U-13C; U-15N]' H2O 93 % '[U-13C; U-15N]' D2O 7 % '[U-13C; U-15N]' stop_ save_ save_Uniform_15N13C_deuterated_buffer-D2O _Saveframe_category sample _Sample_type solution _Details 'all buffer components are deuterated' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C39-137 2.5 mM '[U-13C; U-15N]' D2O 100 % '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_Azara _Saveframe_category software _Name AZARA _Version 2.8 loop_ _Vendor _Address _Electronic_address 'Wayne Boucher' 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk/azara/ stop_ loop_ _Task processing stop_ _Details 'A general multi-dimensional NMR processing program' save_ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task assignment 'data evaluation' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_NmrPipe _Saveframe_category software _Name NMRPipe _Version 5.4.2010.250.17.50 loop_ _Vendor _Address _Electronic_address NIH 'Laboratory of Chemical Physics, NIDDK, NIH, USA' http://spin.niddk.nih.gov/NMRPipe/ stop_ loop_ _Task conversion processing stop_ _Details 'NMRPipe Spectral Processing and Analysis System' save_ save_VnmrJ _Saveframe_category software _Name VnmrJ _Version 2.3A loop_ _Vendor _Address _Electronic_address 'Agilent Technologies (formerly Varian)' 'Lake Forest, CA, USA' http://www.varianinc.com/cgi-bin/nav?products/nmr/software/vnmrj stop_ loop_ _Task 'data recording' 'spectrometer operation' stop_ _Details 'NMR acquisition and processing software' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_900_MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 900 _Details . save_ save_800_MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _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 $Uniform_15N save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $Uniform_15N13C save_ save_3D_HBHA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $Uniform_15N13C save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $Uniform_15N save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Uniform_15N13C save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Uniform_15N13C save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $Uniform_15N13C save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $Uniform_15N13C save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $Uniform_15N13C_deuterated_buffer save_ save_2D_1H-15N_HMQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HMQC' _Sample_label $Uniform_15N save_ save_2D_1H-13C_HSQC_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $Uniform_15N13C_deuterated_buffer save_ save_2D_1H-13C_HSQC_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $Uniform_15N13C_deuterated_buffer-D2O save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Uniform_15N save_ save_3D_1H-13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $Uniform_15N13C_deuterated_buffer save_ save_3D_1H-13C_NOESY_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $Uniform_15N13C_deuterated_buffer save_ ####################### # Sample conditions # ####################### save_standard _Saveframe_category sample_conditions _Details 'Standard conditions' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.200 . M pH 6.000 . pH pressure 1.000 . atm temperature 303.000 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.101329118 $entry_citation $entry_citation 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HNHA' '3D HNCO' '3D HNCACB' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-COSY' '2D 1H-15N HMQC' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $Uniform_15N $Uniform_15N13C $Uniform_15N13C_deuterated_buffer $Uniform_15N13C_deuterated_buffer-D2O stop_ _Sample_conditions_label $standard _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name C39-137 _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 -4 1 GLY HA2 H 3.842 0.003 1 2 -4 1 GLY HA3 H 3.842 0.003 1 3 -4 1 GLY C C 170.125 . 1 4 -4 1 GLY CA C 43.249 0.066 1 5 -3 2 ALA H H 8.617 0.003 1 6 -3 2 ALA HA H 4.336 0.003 1 7 -3 2 ALA HB H 1.380 0.004 1 8 -3 2 ALA C C 177.827 . 1 9 -3 2 ALA CA C 52.610 0.042 1 10 -3 2 ALA CB C 19.369 0.015 1 11 -3 2 ALA N N 123.877 0.014 1 12 -2 3 MET H H 8.464 0.004 1 13 -2 3 MET HA H 4.442 0.002 1 14 -2 3 MET HB2 H 1.999 0.002 2 15 -2 3 MET HB3 H 2.070 0.003 2 16 -2 3 MET HG2 H 2.596 0.016 2 17 -2 3 MET HG3 H 2.542 0.016 2 18 -2 3 MET HE H 2.078 0.003 1 19 -2 3 MET C C 176.055 . 1 20 -2 3 MET CA C 55.382 0.053 1 21 -2 3 MET CB C 32.923 0.032 1 22 -2 3 MET CG C 32.038 0.038 1 23 -2 3 MET CE C 16.985 . 1 24 -2 3 MET N N 119.746 0.02 1 25 -1 4 ALA H H 8.349 0.004 1 26 -1 4 ALA HA H 4.298 0.002 1 27 -1 4 ALA HB H 1.375 0.003 1 28 -1 4 ALA C C 177.452 . 1 29 -1 4 ALA CA C 52.560 0.041 1 30 -1 4 ALA CB C 19.171 0.015 1 31 -1 4 ALA N N 125.454 0.02 1 32 0 5 ASN H H 8.414 0.005 1 33 0 5 ASN HA H 4.699 0.003 1 34 0 5 ASN HB2 H 2.845 0.005 2 35 0 5 ASN HB3 H 2.789 0.004 2 36 0 5 ASN HD21 H 7.604 0.005 1 37 0 5 ASN HD22 H 6.910 0.018 1 38 0 5 ASN C C 175.494 . 1 39 0 5 ASN CA C 53.299 0.049 1 40 0 5 ASN CB C 38.894 0.038 1 41 0 5 ASN N N 118.027 0.022 1 42 0 5 ASN ND2 N 113.016 0.026 1 43 1 6 SER H H 8.273 0.004 1 44 1 6 SER HA H 4.437 0.002 1 45 1 6 SER HB2 H 3.927 0.007 2 46 1 6 SER HB3 H 3.848 0.006 2 47 1 6 SER C C 174.528 . 1 48 1 6 SER CA C 58.631 0.013 1 49 1 6 SER CB C 63.775 0.022 1 50 1 6 SER N N 116.077 0.021 1 51 2 7 ASP H H 8.377 0.003 1 52 2 7 ASP HA H 4.637 0.002 1 53 2 7 ASP HB2 H 2.719 0.012 2 54 2 7 ASP HB3 H 2.686 0.006 2 55 2 7 ASP C C 176.577 . 1 56 2 7 ASP CA C 54.571 0.034 1 57 2 7 ASP CB C 41.177 0.037 1 58 2 7 ASP N N 122.270 0.025 1 59 3 8 SER H H 8.196 0.004 1 60 3 8 SER HA H 4.403 0.004 1 61 3 8 SER HB2 H 3.855 0.009 2 62 3 8 SER HB3 H 3.909 0.009 2 63 3 8 SER C C 174.668 . 1 64 3 8 SER CA C 58.708 0.036 1 65 3 8 SER CB C 63.651 0.052 1 66 3 8 SER N N 115.614 0.023 1 67 4 9 CYS H H 8.213 0.003 1 68 4 9 CYS HA H 4.444 0.003 1 69 4 9 CYS HB2 H 2.882 0.004 1 70 4 9 CYS HB3 H 2.882 0.004 1 71 4 9 CYS C C 174.338 . 1 72 4 9 CYS CA C 58.709 0.04 1 73 4 9 CYS CB C 27.697 0.05 1 74 4 9 CYS N N 120.200 0.028 1 75 5 10 HIS H H 8.353 0.005 1 76 5 10 HIS HA H 4.696 0.003 1 77 5 10 HIS HB2 H 3.102 0.002 2 78 5 10 HIS HB3 H 3.237 0.003 2 79 5 10 HIS HD2 H 7.201 0.005 1 80 5 10 HIS HE1 H 8.412 0.003 1 81 5 10 HIS C C 174.226 . 1 82 5 10 HIS CA C 55.403 0.046 1 83 5 10 HIS CB C 29.430 0.044 1 84 5 10 HIS CD2 C 119.963 0.071 1 85 5 10 HIS CE1 C 136.872 0.018 1 86 5 10 HIS N N 121.037 0.022 1 87 5 10 HIS ND1 N 186.119 0.016 1 88 5 10 HIS NE2 N 175.957 0.004 1 89 6 11 LYS H H 8.237 0.005 1 90 6 11 LYS HA H 4.275 0.003 1 91 6 11 LYS HB2 H 1.699 0.013 2 92 6 11 LYS HB3 H 1.753 0.014 2 93 6 11 LYS HG2 H 1.336 0.007 2 94 6 11 LYS HG3 H 1.365 0.015 2 95 6 11 LYS HD2 H 1.602 0.01 2 96 6 11 LYS HD3 H 1.550 0.009 2 97 6 11 LYS HE2 H 2.953 0.011 2 98 6 11 LYS HE3 H 2.899 0.002 2 99 6 11 LYS C C 175.963 . 1 100 6 11 LYS CA C 56.282 0.058 1 101 6 11 LYS CB C 33.086 0.033 1 102 6 11 LYS CG C 24.637 0.033 1 103 6 11 LYS CD C 29.173 0.032 1 104 6 11 LYS CE C 42.002 0.046 1 105 6 11 LYS N N 123.192 0.018 1 106 7 12 ILE H H 8.017 0.009 1 107 7 12 ILE HA H 3.898 0.006 1 108 7 12 ILE HB H 1.427 0.003 1 109 7 12 ILE HG12 H 1.268 0.002 2 110 7 12 ILE HG13 H 0.944 0.002 2 111 7 12 ILE HG2 H 0.394 0.002 1 112 7 12 ILE HD1 H 0.728 0.003 1 113 7 12 ILE C C 174.374 . 1 114 7 12 ILE CA C 60.521 0.045 1 115 7 12 ILE CB C 39.297 0.03 1 116 7 12 ILE CG1 C 27.484 0.035 1 117 7 12 ILE CG2 C 17.092 0.026 1 118 7 12 ILE CD1 C 12.857 0.034 1 119 7 12 ILE N N 123.514 0.032 1 120 8 13 ASP H H 8.225 0.009 1 121 8 13 ASP HA H 4.704 0.01 1 122 8 13 ASP HB2 H 2.949 0.004 2 123 8 13 ASP HB3 H 2.621 0.004 2 124 8 13 ASP C C 177.212 . 1 125 8 13 ASP CA C 52.675 0.042 1 126 8 13 ASP CB C 41.477 0.025 1 127 8 13 ASP N N 123.918 0.02 1 128 9 14 TYR H H 8.519 0.003 1 129 9 14 TYR HA H 4.531 0.015 1 130 9 14 TYR HB2 H 3.123 0.005 2 131 9 14 TYR HB3 H 3.272 0.006 2 132 9 14 TYR HD1 H 7.196 0.005 3 133 9 14 TYR HD2 H 7.196 0.005 3 134 9 14 TYR HE1 H 6.816 0.002 3 135 9 14 TYR HE2 H 6.816 0.002 3 136 9 14 TYR HH H 8.021 0.003 1 137 9 14 TYR C C 178.532 . 1 138 9 14 TYR CA C 61.104 0.054 1 139 9 14 TYR CB C 36.817 0.039 1 140 9 14 TYR CD1 C 132.615 0.047 3 141 9 14 TYR CD2 C 132.615 0.047 3 142 9 14 TYR CE1 C 118.535 0.027 3 143 9 14 TYR CE2 C 118.535 0.027 3 144 9 14 TYR N N 125.966 0.024 1 145 10 15 GLY H H 8.896 0.002 1 146 10 15 GLY HA2 H 3.913 0.016 2 147 10 15 GLY HA3 H 4.597 0.011 2 148 10 15 GLY C C 176.553 . 1 149 10 15 GLY CA C 47.569 0.033 1 150 10 15 GLY N N 107.864 0.029 1 151 11 16 LEU H H 8.273 0.007 1 152 11 16 LEU HA H 4.146 0.004 1 153 11 16 LEU HB2 H 1.595 0.011 2 154 11 16 LEU HB3 H 2.104 0.013 2 155 11 16 LEU HG H 1.821 0.005 1 156 11 16 LEU HD1 H 1.018 0.02 2 157 11 16 LEU HD2 H 0.971 0.019 2 158 11 16 LEU C C 178.138 . 1 159 11 16 LEU CA C 58.095 0.063 1 160 11 16 LEU CB C 41.428 0.027 1 161 11 16 LEU CG C 26.976 0.041 1 162 11 16 LEU CD1 C 26.168 0.035 2 163 11 16 LEU CD2 C 23.258 0.019 2 164 11 16 LEU N N 127.671 0.014 1 165 12 17 TYR H H 7.868 0.004 1 166 12 17 TYR HA H 4.915 0.006 1 167 12 17 TYR HB2 H 3.136 0.006 2 168 12 17 TYR HB3 H 3.463 0.004 2 169 12 17 TYR HD1 H 7.311 0.008 3 170 12 17 TYR HD2 H 7.311 0.008 3 171 12 17 TYR HE1 H 6.955 0.013 3 172 12 17 TYR HE2 H 6.955 0.013 3 173 12 17 TYR C C 177.494 . 1 174 12 17 TYR CA C 58.747 0.078 1 175 12 17 TYR CB C 38.295 0.039 1 176 12 17 TYR CD1 C 132.856 0.013 3 177 12 17 TYR CD2 C 132.856 0.013 3 178 12 17 TYR CE1 C 118.381 0.017 3 179 12 17 TYR CE2 C 118.381 0.017 3 180 12 17 TYR N N 119.362 0.023 1 181 13 18 ALA H H 8.642 0.005 1 182 13 18 ALA HA H 3.874 0.01 1 183 13 18 ALA HB H 1.719 0.007 1 184 13 18 ALA C C 179.469 . 1 185 13 18 ALA CA C 55.310 0.032 1 186 13 18 ALA CB C 19.210 0.03 1 187 13 18 ALA N N 118.184 0.025 1 188 14 19 LEU H H 8.018 0.006 1 189 14 19 LEU HA H 4.064 0.003 1 190 14 19 LEU HB2 H 1.458 0.011 2 191 14 19 LEU HB3 H 1.918 0.005 2 192 14 19 LEU HG H 1.251 0.005 1 193 14 19 LEU HD1 H 0.181 0.005 2 194 14 19 LEU HD2 H 0.104 0.004 2 195 14 19 LEU C C 177.395 . 1 196 14 19 LEU CA C 58.292 0.041 1 197 14 19 LEU CB C 41.200 0.036 1 198 14 19 LEU CG C 26.625 0.031 1 199 14 19 LEU CD1 C 25.656 0.028 2 200 14 19 LEU CD2 C 22.601 0.013 2 201 14 19 LEU N N 116.932 0.021 1 202 15 20 GLU H H 8.061 0.014 1 203 15 20 GLU HA H 3.813 0.005 1 204 15 20 GLU HB2 H 2.372 0.018 2 205 15 20 GLU HB3 H 2.315 0.015 2 206 15 20 GLU HG2 H 2.480 0.005 2 207 15 20 GLU HG3 H 2.062 0.004 2 208 15 20 GLU C C 179.135 . 1 209 15 20 GLU CA C 60.545 0.044 1 210 15 20 GLU CB C 29.978 0.039 1 211 15 20 GLU CG C 36.420 0.038 1 212 15 20 GLU N N 118.195 0.031 1 213 16 21 ILE H H 8.051 0.014 1 214 16 21 ILE HA H 3.709 0.015 1 215 16 21 ILE HB H 1.625 0.003 1 216 16 21 ILE HG12 H 0.908 0.008 2 217 16 21 ILE HG13 H 1.022 0.014 2 218 16 21 ILE HG2 H 0.468 0.009 1 219 16 21 ILE HD1 H 0.198 0.006 1 220 16 21 ILE C C 179.276 . 1 221 16 21 ILE CA C 63.706 0.073 1 222 16 21 ILE CB C 37.481 0.052 1 223 16 21 ILE CG1 C 27.254 0.027 1 224 16 21 ILE CG2 C 17.530 0.052 1 225 16 21 ILE CD1 C 12.069 0.013 1 226 16 21 ILE N N 118.474 0.101 1 227 17 22 LEU H H 8.669 0.011 1 228 17 22 LEU HA H 4.067 0.016 1 229 17 22 LEU HB2 H 1.309 0.005 2 230 17 22 LEU HB3 H 2.059 0.013 2 231 17 22 LEU HG H 1.878 0.017 1 232 17 22 LEU HD1 H 0.775 0.014 2 233 17 22 LEU HD2 H 1.007 0.012 2 234 17 22 LEU C C 178.730 . 1 235 17 22 LEU CA C 58.050 0.089 1 236 17 22 LEU CB C 41.859 0.045 1 237 17 22 LEU CG C 27.561 0.05 1 238 17 22 LEU CD1 C 22.551 0.035 2 239 17 22 LEU CD2 C 26.166 0.023 2 240 17 22 LEU N N 120.991 0.04 1 241 18 23 ALA H H 8.829 0.007 1 242 18 23 ALA HA H 3.967 0.013 1 243 18 23 ALA HB H 1.386 0.003 1 244 18 23 ALA C C 179.770 . 1 245 18 23 ALA CA C 55.890 0.054 1 246 18 23 ALA CB C 17.834 0.026 1 247 18 23 ALA N N 121.341 0.027 1 248 19 24 GLN H H 7.746 0.004 1 249 19 24 GLN HA H 4.120 0.011 1 250 19 24 GLN HB2 H 2.292 0.008 2 251 19 24 GLN HB3 H 2.164 0.003 2 252 19 24 GLN HG2 H 2.399 0.003 2 253 19 24 GLN HG3 H 2.576 0.002 2 254 19 24 GLN HE21 H 7.360 0.003 1 255 19 24 GLN HE22 H 6.779 0.004 1 256 19 24 GLN C C 180.281 . 1 257 19 24 GLN CA C 59.077 0.045 1 258 19 24 GLN CB C 28.117 0.051 1 259 19 24 GLN CG C 34.165 0.029 1 260 19 24 GLN N N 117.098 0.049 1 261 19 24 GLN NE2 N 110.961 0.035 1 262 20 25 TYR H H 8.073 0.005 1 263 20 25 TYR HA H 3.994 0.003 1 264 20 25 TYR HB2 H 3.063 0.016 2 265 20 25 TYR HB3 H 3.028 0.018 2 266 20 25 TYR HD1 H 6.504 0.005 3 267 20 25 TYR HD2 H 6.504 0.005 3 268 20 25 TYR HE1 H 6.603 0.003 3 269 20 25 TYR HE2 H 6.603 0.003 3 270 20 25 TYR HH H 6.977 . 1 271 20 25 TYR C C 176.433 . 1 272 20 25 TYR CA C 61.312 0.064 1 273 20 25 TYR CB C 38.076 0.057 1 274 20 25 TYR CD1 C 132.613 0.013 3 275 20 25 TYR CD2 C 132.613 0.013 3 276 20 25 TYR CE1 C 118.043 0.018 3 277 20 25 TYR CE2 C 118.043 0.018 3 278 20 25 TYR N N 121.600 0.049 1 279 21 26 HIS H H 7.546 0.002 1 280 21 26 HIS HA H 4.366 0.015 1 281 21 26 HIS HB2 H 2.767 0.006 2 282 21 26 HIS HB3 H 3.419 0.004 2 283 21 26 HIS HD2 H 7.185 0.011 1 284 21 26 HIS HE1 H 7.965 0.004 1 285 21 26 HIS C C 173.351 0.0 1 286 21 26 HIS CA C 56.987 0.06 1 287 21 26 HIS CB C 31.020 0.034 1 288 21 26 HIS CD2 C 118.261 0.021 1 289 21 26 HIS CE1 C 138.830 0.001 1 290 21 26 HIS N N 115.282 0.022 1 291 21 26 HIS ND1 N 234.471 . 1 292 21 26 HIS NE2 N 170.453 0.0 1 293 22 27 ASN H H 7.959 0.002 1 294 22 27 ASN HA H 4.329 0.021 1 295 22 27 ASN HB2 H 3.105 0.004 2 296 22 27 ASN HB3 H 2.784 0.002 2 297 22 27 ASN HD21 H 6.759 0.005 1 298 22 27 ASN HD22 H 7.439 0.001 1 299 22 27 ASN C C 174.040 . 1 300 22 27 ASN CA C 54.577 0.043 1 301 22 27 ASN CB C 37.274 0.042 1 302 22 27 ASN N N 115.161 0.032 1 303 22 27 ASN ND2 N 112.566 0.03 1 304 23 28 VAL H H 8.260 0.006 1 305 23 28 VAL HA H 4.379 0.004 1 306 23 28 VAL HB H 1.999 0.002 1 307 23 28 VAL HG1 H 0.954 0.012 2 308 23 28 VAL HG2 H 0.906 0.012 2 309 23 28 VAL C C 175.227 . 1 310 23 28 VAL CA C 60.963 0.045 1 311 23 28 VAL CB C 34.029 0.039 1 312 23 28 VAL CG1 C 21.841 0.025 2 313 23 28 VAL CG2 C 20.754 0.028 2 314 23 28 VAL N N 117.517 0.026 1 315 24 29 SER H H 8.366 0.005 1 316 24 29 SER HA H 4.436 0.014 1 317 24 29 SER HB2 H 3.784 0.017 2 318 24 29 SER HB3 H 3.755 0.02 2 319 24 29 SER C C 173.452 . 1 320 24 29 SER CA C 58.148 0.067 1 321 24 29 SER CB C 63.625 0.059 1 322 24 29 SER N N 120.413 0.024 1 323 25 30 VAL H H 8.258 0.005 1 324 25 30 VAL HA H 4.252 0.003 1 325 25 30 VAL HB H 1.913 0.005 1 326 25 30 VAL HG1 H 0.741 0.012 2 327 25 30 VAL HG2 H 0.824 0.01 2 328 25 30 VAL C C 172.922 . 1 329 25 30 VAL CA C 60.290 0.05 1 330 25 30 VAL CB C 34.258 0.025 1 331 25 30 VAL CG1 C 22.775 0.024 2 332 25 30 VAL CG2 C 20.326 0.019 2 333 25 30 VAL N N 121.723 0.051 1 334 26 31 ASN H H 8.661 0.002 1 335 26 31 ASN HA H 5.298 0.002 1 336 26 31 ASN HB2 H 2.755 0.003 2 337 26 31 ASN HB3 H 3.117 0.004 2 338 26 31 ASN HD21 H 7.741 0.002 1 339 26 31 ASN HD22 H 7.126 0.002 1 340 26 31 ASN CA C 49.226 0.024 1 341 26 31 ASN CB C 38.663 0.039 1 342 26 31 ASN N N 125.397 0.024 1 343 26 31 ASN ND2 N 112.864 0.038 1 344 27 32 PRO HA H 3.962 0.006 1 345 27 32 PRO HB2 H 2.282 0.007 2 346 27 32 PRO HB3 H 2.128 0.012 2 347 27 32 PRO HG2 H 2.244 0.011 2 348 27 32 PRO HG3 H 1.934 0.005 2 349 27 32 PRO HD2 H 4.069 0.009 2 350 27 32 PRO HD3 H 3.936 0.011 2 351 27 32 PRO C C 177.599 . 1 352 27 32 PRO CA C 65.476 0.044 1 353 27 32 PRO CB C 32.411 0.041 1 354 27 32 PRO CG C 27.869 0.035 1 355 27 32 PRO CD C 51.334 0.049 1 356 28 33 GLU H H 7.880 0.004 1 357 28 33 GLU HA H 3.963 0.006 1 358 28 33 GLU HB2 H 2.069 0.005 2 359 28 33 GLU HB3 H 2.002 0.006 2 360 28 33 GLU HG2 H 2.261 0.018 2 361 28 33 GLU HG3 H 2.296 0.009 2 362 28 33 GLU C C 178.949 . 1 363 28 33 GLU CA C 59.425 0.047 1 364 28 33 GLU CB C 29.161 0.028 1 365 28 33 GLU CG C 36.461 0.046 1 366 28 33 GLU N N 116.186 0.019 1 367 29 34 GLU H H 7.294 0.002 1 368 29 34 GLU HA H 4.100 0.008 1 369 29 34 GLU HB2 H 2.068 0.007 2 370 29 34 GLU HB3 H 2.149 0.007 2 371 29 34 GLU HG2 H 2.204 0.02 2 372 29 34 GLU HG3 H 2.288 0.007 2 373 29 34 GLU C C 179.130 0.003 1 374 29 34 GLU CA C 58.667 0.057 1 375 29 34 GLU CB C 29.712 0.033 1 376 29 34 GLU CG C 36.255 0.036 1 377 29 34 GLU N N 120.108 0.012 1 378 30 35 ILE H H 7.603 0.01 1 379 30 35 ILE HA H 3.947 0.014 1 380 30 35 ILE HB H 2.157 0.009 1 381 30 35 ILE HG12 H 1.637 0.017 2 382 30 35 ILE HG13 H 1.247 0.004 2 383 30 35 ILE HG2 H 0.804 0.014 1 384 30 35 ILE HD1 H 0.738 0.016 1 385 30 35 ILE C C 178.351 . 1 386 30 35 ILE CA C 62.418 0.038 1 387 30 35 ILE CB C 35.854 0.032 1 388 30 35 ILE CG1 C 27.491 0.035 1 389 30 35 ILE CG2 C 18.553 0.029 1 390 30 35 ILE CD1 C 9.904 0.027 1 391 30 35 ILE N N 118.593 0.054 1 392 31 36 LYS H H 8.369 0.012 1 393 31 36 LYS HA H 3.872 0.009 1 394 31 36 LYS HB2 H 1.917 0.007 2 395 31 36 LYS HB3 H 1.915 0.004 2 396 31 36 LYS HG2 H 1.691 0.011 2 397 31 36 LYS HG3 H 1.527 0.004 2 398 31 36 LYS HD2 H 1.699 0.008 2 399 31 36 LYS HD3 H 1.699 0.004 2 400 31 36 LYS HE2 H 2.949 0.002 2 401 31 36 LYS HE3 H 2.948 0.002 2 402 31 36 LYS C C 178.314 . 1 403 31 36 LYS CA C 60.196 0.051 1 404 31 36 LYS CB C 32.347 0.03 1 405 31 36 LYS CG C 25.058 0.028 1 406 31 36 LYS CD C 29.580 0.042 1 407 31 36 LYS CE C 41.588 . 1 408 31 36 LYS N N 120.420 0.015 1 409 32 37 HIS H H 7.875 0.005 1 410 32 37 HIS HA H 4.339 0.003 1 411 32 37 HIS HB2 H 3.236 0.009 2 412 32 37 HIS HB3 H 3.258 0.01 2 413 32 37 HIS HD2 H 7.216 0.012 1 414 32 37 HIS HE1 H 8.375 0.002 1 415 32 37 HIS C C 176.240 . 1 416 32 37 HIS CA C 58.049 0.053 1 417 32 37 HIS CB C 28.922 0.023 1 418 32 37 HIS CD2 C 119.649 0.062 1 419 32 37 HIS CE1 C 137.027 . 1 420 32 37 HIS N N 114.524 0.019 1 421 32 37 HIS ND1 N 188.816 0.026 1 422 32 37 HIS NE2 N 175.661 0.002 1 423 33 38 ARG H H 7.774 0.003 1 424 33 38 ARG HA H 3.886 0.003 1 425 33 38 ARG HB2 H 1.053 0.003 2 426 33 38 ARG HB3 H 1.448 0.006 2 427 33 38 ARG HG2 H 1.314 0.002 2 428 33 38 ARG HG3 H 0.774 0.003 2 429 33 38 ARG HD2 H 2.849 0.002 2 430 33 38 ARG HD3 H 2.948 0.002 2 431 33 38 ARG HE H 7.131 0.002 1 432 33 38 ARG C C 177.517 . 1 433 33 38 ARG CA C 57.999 0.061 1 434 33 38 ARG CB C 31.641 0.036 1 435 33 38 ARG CG C 26.994 0.03 1 436 33 38 ARG CD C 43.487 0.029 1 437 33 38 ARG N N 115.500 0.035 1 438 33 38 ARG NE N 85.236 . 1 439 34 39 PHE H H 8.335 0.009 1 440 34 39 PHE HA H 4.793 0.003 1 441 34 39 PHE HB2 H 2.658 0.004 2 442 34 39 PHE HB3 H 3.219 0.018 2 443 34 39 PHE HD1 H 7.433 0.004 3 444 34 39 PHE HD2 H 7.433 0.004 3 445 34 39 PHE HE1 H 7.244 0.008 3 446 34 39 PHE HE2 H 7.244 0.008 3 447 34 39 PHE C C 175.041 . 1 448 34 39 PHE CA C 58.960 0.046 1 449 34 39 PHE CB C 40.726 0.041 1 450 34 39 PHE CD1 C 132.243 0.065 3 451 34 39 PHE CD2 C 132.243 0.065 3 452 34 39 PHE CE1 C 131.265 0.035 3 453 34 39 PHE CE2 C 131.265 0.035 3 454 34 39 PHE N N 112.990 0.031 1 455 35 40 ASP H H 8.252 0.003 1 456 35 40 ASP HA H 5.134 0.002 1 457 35 40 ASP HB2 H 2.287 0.003 2 458 35 40 ASP HB3 H 3.119 0.005 2 459 35 40 ASP C C 177.113 . 1 460 35 40 ASP CA C 52.750 0.043 1 461 35 40 ASP CB C 40.569 0.036 1 462 35 40 ASP N N 121.856 0.021 1 463 36 41 THR H H 7.997 0.003 1 464 36 41 THR HA H 3.976 0.005 1 465 36 41 THR HB H 4.173 0.013 1 466 36 41 THR HG2 H 1.176 0.003 1 467 36 41 THR C C 176.060 . 1 468 36 41 THR CA C 64.859 0.063 1 469 36 41 THR CB C 68.924 0.053 1 470 36 41 THR CG2 C 22.019 0.031 1 471 36 41 THR N N 114.636 0.026 1 472 37 42 ASP H H 8.419 0.002 1 473 37 42 ASP HA H 4.784 0.003 1 474 37 42 ASP HB2 H 2.862 0.002 2 475 37 42 ASP HB3 H 2.734 0.002 2 476 37 42 ASP C C 177.097 . 1 477 37 42 ASP CA C 53.865 0.042 1 478 37 42 ASP CB C 41.432 0.028 1 479 37 42 ASP N N 118.582 0.031 1 480 38 43 GLY H H 7.857 0.005 1 481 38 43 GLY HA2 H 3.999 0.012 2 482 38 43 GLY HA3 H 3.844 0.002 2 483 38 43 GLY C C 175.620 . 1 484 38 43 GLY CA C 46.922 0.043 1 485 38 43 GLY N N 109.390 0.016 1 486 39 44 THR H H 8.321 0.006 1 487 39 44 THR HA H 4.365 0.002 1 488 39 44 THR HB H 4.492 0.016 1 489 39 44 THR HG2 H 1.144 0.011 1 490 39 44 THR C C 175.406 . 1 491 39 44 THR CA C 61.910 0.017 1 492 39 44 THR CB C 69.772 0.052 1 493 39 44 THR CG2 C 21.595 0.036 1 494 39 44 THR N N 110.959 0.023 1 495 40 45 GLY H H 9.508 0.005 1 496 40 45 GLY HA2 H 3.719 0.006 2 497 40 45 GLY HA3 H 4.437 0.005 2 498 40 45 GLY C C 174.066 . 1 499 40 45 GLY CA C 43.703 0.031 1 500 40 45 GLY N N 116.362 0.018 1 501 41 46 LEU H H 9.287 0.009 1 502 41 46 LEU HA H 4.478 0.008 1 503 41 46 LEU HB2 H 1.620 0.003 2 504 41 46 LEU HB3 H 2.128 0.009 2 505 41 46 LEU HG H 1.933 0.006 1 506 41 46 LEU HD1 H 0.714 0.008 2 507 41 46 LEU HD2 H 0.786 0.013 2 508 41 46 LEU C C 177.877 . 1 509 41 46 LEU CA C 55.832 0.048 1 510 41 46 LEU CB C 42.418 0.04 1 511 41 46 LEU CG C 27.053 0.037 1 512 41 46 LEU CD1 C 25.053 0.022 2 513 41 46 LEU CD2 C 26.426 0.027 2 514 41 46 LEU N N 123.058 0.017 1 515 42 47 GLY H H 8.289 0.006 1 516 42 47 GLY HA2 H 4.087 0.003 2 517 42 47 GLY HA3 H 4.633 0.004 2 518 42 47 GLY C C 173.263 . 1 519 42 47 GLY CA C 44.264 0.04 1 520 42 47 GLY N N 112.430 0.019 1 521 43 48 LEU H H 8.584 0.003 1 522 43 48 LEU HA H 3.131 0.01 1 523 43 48 LEU HB2 H 0.730 0.018 2 524 43 48 LEU HB3 H 1.425 0.013 2 525 43 48 LEU HG H 0.869 0.006 1 526 43 48 LEU HD1 H 0.236 0.002 2 527 43 48 LEU HD2 H -0.510 0.002 2 528 43 48 LEU C C 178.006 . 1 529 43 48 LEU CA C 59.198 0.045 1 530 43 48 LEU CB C 40.823 0.027 1 531 43 48 LEU CG C 26.314 0.033 1 532 43 48 LEU CD1 C 25.307 0.034 2 533 43 48 LEU CD2 C 21.518 0.025 2 534 43 48 LEU N N 121.558 0.016 1 535 44 49 THR H H 8.163 0.008 1 536 44 49 THR HA H 3.754 0.006 1 537 44 49 THR HB H 4.188 0.012 1 538 44 49 THR HG2 H 1.233 0.004 1 539 44 49 THR C C 177.397 . 1 540 44 49 THR CA C 66.864 0.059 1 541 44 49 THR CB C 68.213 0.049 1 542 44 49 THR CG2 C 22.053 0.033 1 543 44 49 THR N N 111.624 0.02 1 544 45 50 SER H H 7.957 0.007 1 545 45 50 SER HA H 4.215 0.006 1 546 45 50 SER HB2 H 4.090 0.006 2 547 45 50 SER HB3 H 4.029 0.016 2 548 45 50 SER C C 174.513 . 1 549 45 50 SER CA C 62.130 0.051 1 550 45 50 SER CB C 63.312 0.065 1 551 45 50 SER N N 117.372 0.013 1 552 46 51 TRP H H 9.235 0.011 1 553 46 51 TRP HA H 3.559 0.003 1 554 46 51 TRP HB2 H 3.279 0.009 2 555 46 51 TRP HB3 H 3.180 0.019 2 556 46 51 TRP HD1 H 6.895 0.016 1 557 46 51 TRP HE1 H 9.914 0.005 1 558 46 51 TRP HE3 H 6.963 0.003 1 559 46 51 TRP HZ2 H 6.797 0.008 1 560 46 51 TRP HZ3 H 6.576 0.012 1 561 46 51 TRP HH2 H 6.620 0.019 1 562 46 51 TRP C C 178.274 . 1 563 46 51 TRP CA C 63.279 0.043 1 564 46 51 TRP CB C 30.354 0.045 1 565 46 51 TRP CD1 C 125.472 0.044 1 566 46 51 TRP CE3 C 121.876 0.004 1 567 46 51 TRP CZ2 C 113.627 0.031 1 568 46 51 TRP CZ3 C 120.522 0.025 1 569 46 51 TRP CH2 C 122.238 0.018 1 570 46 51 TRP N N 125.149 0.028 1 571 46 51 TRP NE1 N 127.044 0.033 1 572 47 52 LEU H H 8.288 0.005 1 573 47 52 LEU HA H 3.909 0.016 1 574 47 52 LEU HB2 H 2.003 0.011 2 575 47 52 LEU HB3 H 1.356 0.018 2 576 47 52 LEU HG H 1.983 0.004 1 577 47 52 LEU HD1 H 0.895 0.01 2 578 47 52 LEU HD2 H 0.782 0.015 2 579 47 52 LEU C C 179.697 0.006 1 580 47 52 LEU CA C 58.608 0.042 1 581 47 52 LEU CB C 41.323 0.044 1 582 47 52 LEU CG C 26.657 0.039 1 583 47 52 LEU CD1 C 23.885 0.028 2 584 47 52 LEU CD2 C 23.296 0.046 2 585 47 52 LEU N N 116.683 0.035 1 586 48 53 LEU H H 7.613 0.003 1 587 48 53 LEU HA H 3.849 0.01 1 588 48 53 LEU HB2 H 1.768 0.002 2 589 48 53 LEU HB3 H 1.397 0.008 2 590 48 53 LEU HG H 1.845 0.002 1 591 48 53 LEU HD1 H 0.982 0.003 2 592 48 53 LEU HD2 H 0.893 0.002 2 593 48 53 LEU C C 179.532 . 1 594 48 53 LEU CA C 57.678 0.044 1 595 48 53 LEU CB C 41.963 0.035 1 596 48 53 LEU CG C 26.481 0.034 1 597 48 53 LEU CD1 C 25.222 0.028 2 598 48 53 LEU CD2 C 22.829 0.043 2 599 48 53 LEU N N 118.581 0.027 1 600 49 54 ALA H H 8.187 0.004 1 601 49 54 ALA HA H 2.940 0.004 1 602 49 54 ALA HB H 0.633 0.012 1 603 49 54 ALA C C 180.513 . 1 604 49 54 ALA CA C 54.024 0.044 1 605 49 54 ALA CB C 17.766 0.045 1 606 49 54 ALA N N 124.890 0.02 1 607 50 55 ALA H H 8.264 0.006 1 608 50 55 ALA HA H 3.415 0.002 1 609 50 55 ALA HB H 0.781 0.017 1 610 50 55 ALA C C 179.769 . 1 611 50 55 ALA CA C 55.453 0.047 1 612 50 55 ALA CB C 18.280 0.06 1 613 50 55 ALA N N 121.322 0.045 1 614 51 56 LYS H H 7.996 0.006 1 615 51 56 LYS HA H 4.273 0.003 1 616 51 56 LYS HB2 H 1.903 0.006 2 617 51 56 LYS HB3 H 1.864 0.018 2 618 51 56 LYS HG2 H 1.488 0.011 2 619 51 56 LYS HG3 H 1.655 0.008 2 620 51 56 LYS HD2 H 1.656 0.016 2 621 51 56 LYS HD3 H 1.640 0.01 2 622 51 56 LYS HE2 H 2.946 0.018 2 623 51 56 LYS HE3 H 2.930 0.005 2 624 51 56 LYS C C 181.214 . 1 625 51 56 LYS CA C 59.480 0.05 1 626 51 56 LYS CB C 32.162 0.033 1 627 51 56 LYS CG C 25.866 0.042 1 628 51 56 LYS CD C 29.604 0.0 1 629 51 56 LYS CE C 42.031 0.002 1 630 51 56 LYS N N 117.946 0.051 1 631 52 57 SER H H 7.981 0.012 1 632 52 57 SER HA H 4.368 0.009 1 633 52 57 SER HB2 H 4.123 0.01 2 634 52 57 SER HB3 H 4.100 0.014 2 635 52 57 SER C C 174.678 . 1 636 52 57 SER CA C 61.462 0.05 1 637 52 57 SER CB C 62.560 0.052 1 638 52 57 SER N N 118.822 0.025 1 639 53 58 LEU H H 7.166 0.014 1 640 53 58 LEU HA H 4.392 0.01 1 641 53 58 LEU HB2 H 1.763 0.004 2 642 53 58 LEU HB3 H 1.619 0.012 2 643 53 58 LEU HG H 1.763 0.005 1 644 53 58 LEU HD1 H 0.846 0.021 2 645 53 58 LEU HD2 H 0.599 0.016 2 646 53 58 LEU C C 175.719 . 1 647 53 58 LEU CA C 54.182 0.041 1 648 53 58 LEU CB C 41.636 0.046 1 649 53 58 LEU CG C 25.812 0.028 1 650 53 58 LEU CD1 C 22.166 0.021 2 651 53 58 LEU CD2 C 26.410 0.026 2 652 53 58 LEU N N 122.531 0.03 1 653 54 59 GLU H H 7.947 0.006 1 654 54 59 GLU HA H 3.823 0.004 1 655 54 59 GLU HB2 H 2.407 0.001 2 656 54 59 GLU HB3 H 2.265 0.014 2 657 54 59 GLU HG2 H 2.199 0.006 2 658 54 59 GLU HG3 H 2.140 0.005 2 659 54 59 GLU C C 175.907 . 1 660 54 59 GLU CA C 57.582 0.034 1 661 54 59 GLU CB C 26.378 0.035 1 662 54 59 GLU CG C 36.625 0.017 1 663 54 59 GLU N N 110.245 0.031 1 664 55 60 LEU H H 7.206 0.016 1 665 55 60 LEU HA H 4.465 0.005 1 666 55 60 LEU HB2 H 1.404 0.008 2 667 55 60 LEU HB3 H 0.933 0.017 2 668 55 60 LEU HG H 1.497 0.011 1 669 55 60 LEU HD1 H 0.542 0.008 2 670 55 60 LEU HD2 H 0.541 0.002 2 671 55 60 LEU C C 176.084 . 1 672 55 60 LEU CA C 53.783 0.053 1 673 55 60 LEU CB C 42.251 0.041 1 674 55 60 LEU CG C 26.167 0.041 1 675 55 60 LEU CD1 C 24.742 0.03 2 676 55 60 LEU CD2 C 22.531 0.03 2 677 55 60 LEU N N 117.505 0.017 1 678 56 61 LYS H H 8.658 0.005 1 679 56 61 LYS HA H 4.476 0.005 1 680 56 61 LYS HB2 H 1.686 0.018 2 681 56 61 LYS HB3 H 1.541 0.014 2 682 56 61 LYS HG2 H 1.256 0.011 2 683 56 61 LYS HG3 H 1.340 0.009 2 684 56 61 LYS HD2 H 1.604 0.006 2 685 56 61 LYS HD3 H 1.586 0.001 2 686 56 61 LYS HE2 H 2.960 0.0 2 687 56 61 LYS HE3 H 2.934 0.017 2 688 56 61 LYS C C 175.941 . 1 689 56 61 LYS CA C 55.150 0.041 1 690 56 61 LYS CB C 32.302 0.043 1 691 56 61 LYS CG C 24.451 0.038 1 692 56 61 LYS CD C 29.048 0.002 1 693 56 61 LYS CE C 41.941 . 1 694 56 61 LYS N N 123.658 0.022 1 695 57 62 VAL H H 8.058 0.006 1 696 57 62 VAL HA H 5.582 0.005 1 697 57 62 VAL HB H 1.945 0.004 1 698 57 62 VAL HG1 H 0.885 0.011 2 699 57 62 VAL HG2 H 0.898 0.005 2 700 57 62 VAL C C 175.405 . 1 701 57 62 VAL CA C 58.259 0.052 1 702 57 62 VAL CB C 35.738 0.057 1 703 57 62 VAL CG1 C 23.201 0.035 2 704 57 62 VAL CG2 C 20.246 0.024 2 705 57 62 VAL N N 118.315 0.049 1 706 58 63 LYS H H 8.240 0.008 1 707 58 63 LYS HA H 4.462 0.004 1 708 58 63 LYS HB2 H 1.749 0.015 2 709 58 63 LYS HB3 H 1.681 0.003 2 710 58 63 LYS HG2 H 1.296 0.003 2 711 58 63 LYS HG3 H 1.296 0.003 2 712 58 63 LYS HD2 H 1.589 0.008 2 713 58 63 LYS HD3 H 1.587 0.008 2 714 58 63 LYS HE2 H 2.809 0.002 2 715 58 63 LYS HE3 H 2.889 0.006 2 716 58 63 LYS C C 173.797 . 1 717 58 63 LYS CA C 55.787 0.041 1 718 58 63 LYS CB C 36.154 0.053 1 719 58 63 LYS CG C 24.254 0.017 1 720 58 63 LYS CD C 29.230 0.018 1 721 58 63 LYS CE C 41.859 0.041 1 722 58 63 LYS N N 120.881 0.051 1 723 59 64 GLN H H 9.010 0.004 1 724 59 64 GLN HA H 5.028 0.004 1 725 59 64 GLN HB2 H 1.975 0.003 2 726 59 64 GLN HB3 H 1.720 0.004 2 727 59 64 GLN HG2 H 2.141 0.014 2 728 59 64 GLN HG3 H 2.119 0.012 2 729 59 64 GLN HE21 H 7.134 0.003 1 730 59 64 GLN HE22 H 6.605 0.003 1 731 59 64 GLN C C 174.702 . 1 732 59 64 GLN CA C 54.809 0.039 1 733 59 64 GLN CB C 29.772 0.021 1 734 59 64 GLN CG C 33.960 0.025 1 735 59 64 GLN N N 125.735 0.02 1 736 59 64 GLN NE2 N 110.366 0.029 1 737 60 65 VAL H H 9.213 0.008 1 738 60 65 VAL HA H 4.704 0.003 1 739 60 65 VAL HB H 2.108 0.002 1 740 60 65 VAL HG1 H 0.798 0.018 2 741 60 65 VAL HG2 H 0.884 0.004 2 742 60 65 VAL C C 174.104 . 1 743 60 65 VAL CA C 59.633 0.045 1 744 60 65 VAL CB C 35.858 0.035 1 745 60 65 VAL CG1 C 19.980 0.03 2 746 60 65 VAL CG2 C 22.263 0.041 2 747 60 65 VAL N N 120.546 0.032 1 748 61 66 LYS H H 8.441 0.004 1 749 61 66 LYS HA H 5.031 0.006 1 750 61 66 LYS HB2 H 1.597 0.012 2 751 61 66 LYS HB3 H 1.706 0.005 2 752 61 66 LYS HG2 H 1.038 0.003 2 753 61 66 LYS HG3 H 1.241 0.009 2 754 61 66 LYS HD2 H 1.569 0.005 2 755 61 66 LYS HD3 H 1.567 0.003 2 756 61 66 LYS HE2 H 2.805 0.009 2 757 61 66 LYS HE3 H 2.805 0.008 2 758 61 66 LYS C C 176.706 . 1 759 61 66 LYS CA C 54.924 0.039 1 760 61 66 LYS CB C 32.965 0.042 1 761 61 66 LYS CG C 24.776 0.042 1 762 61 66 LYS CD C 29.149 0.045 1 763 61 66 LYS CE C 41.652 . 1 764 61 66 LYS N N 124.039 0.035 1 765 62 67 LYS H H 7.705 0.002 1 766 62 67 LYS HA H 4.943 0.003 1 767 62 67 LYS HB2 H 1.554 0.004 2 768 62 67 LYS HB3 H 1.625 0.018 2 769 62 67 LYS HG2 H 1.279 0.019 2 770 62 67 LYS HG3 H 1.220 0.021 2 771 62 67 LYS HD2 H 1.897 0.019 2 772 62 67 LYS HD3 H 1.475 0.006 2 773 62 67 LYS HE2 H 2.811 0.005 2 774 62 67 LYS HE3 H 2.811 0.005 2 775 62 67 LYS C C 176.977 . 1 776 62 67 LYS CA C 53.047 0.051 1 777 62 67 LYS CB C 36.680 0.044 1 778 62 67 LYS CG C 24.765 0.059 1 779 62 67 LYS CD C 28.798 0.027 1 780 62 67 LYS CE C 41.932 0.011 1 781 62 67 LYS N N 122.232 0.015 1 782 63 68 THR H H 8.315 0.008 1 783 63 68 THR HA H 4.601 0.006 1 784 63 68 THR HB H 4.613 0.006 1 785 63 68 THR HG1 H 8.120 . 1 786 63 68 THR HG2 H 1.357 0.002 1 787 63 68 THR C C 176.340 . 1 788 63 68 THR CA C 61.698 0.048 1 789 63 68 THR CB C 69.668 0.058 1 790 63 68 THR CG2 C 22.918 0.03 1 791 63 68 THR N N 116.829 0.044 1 792 64 69 ILE H H 8.891 0.004 1 793 64 69 ILE HA H 3.594 0.002 1 794 64 69 ILE HB H 1.951 0.004 1 795 64 69 ILE HG12 H 1.102 0.012 2 796 64 69 ILE HG13 H 1.634 0.003 2 797 64 69 ILE HG2 H 0.980 0.017 1 798 64 69 ILE HD1 H 0.952 0.013 1 799 64 69 ILE C C 177.481 . 1 800 64 69 ILE CA C 64.753 0.047 1 801 64 69 ILE CB C 38.034 0.034 1 802 64 69 ILE CG1 C 29.950 0.034 1 803 64 69 ILE CG2 C 16.878 0.039 1 804 64 69 ILE CD1 C 14.359 0.028 1 805 64 69 ILE N N 120.309 0.034 1 806 65 70 ASP H H 8.700 0.003 1 807 65 70 ASP HA H 4.398 0.003 1 808 65 70 ASP HB2 H 2.709 0.005 2 809 65 70 ASP HB3 H 2.709 0.003 2 810 65 70 ASP C C 177.322 . 1 811 65 70 ASP CA C 55.758 0.053 1 812 65 70 ASP CB C 40.014 0.028 1 813 65 70 ASP N N 118.224 0.017 1 814 66 71 ARG H H 7.606 0.005 1 815 66 71 ARG HA H 4.537 0.002 1 816 66 71 ARG HB2 H 1.826 0.016 2 817 66 71 ARG HB3 H 2.235 0.004 2 818 66 71 ARG HG2 H 1.680 0.016 2 819 66 71 ARG HG3 H 1.852 0.014 2 820 66 71 ARG HD2 H 3.152 0.003 2 821 66 71 ARG HD3 H 3.152 0.003 2 822 66 71 ARG HE H 7.239 . 1 823 66 71 ARG C C 178.337 . 1 824 66 71 ARG CA C 55.089 0.046 1 825 66 71 ARG CB C 29.675 0.023 1 826 66 71 ARG CG C 26.202 0.037 1 827 66 71 ARG CD C 42.165 0.042 1 828 66 71 ARG N N 116.055 0.025 1 829 66 71 ARG NE N 85.562 . 1 830 67 72 LEU H H 7.669 0.012 1 831 67 72 LEU HA H 4.017 0.006 1 832 67 72 LEU HB2 H 1.235 0.006 2 833 67 72 LEU HB3 H 1.920 0.014 2 834 67 72 LEU HG H 1.808 0.01 1 835 67 72 LEU HD1 H 0.625 0.009 2 836 67 72 LEU HD2 H 0.503 0.002 2 837 67 72 LEU C C 176.363 . 1 838 67 72 LEU CA C 56.596 0.048 1 839 67 72 LEU CB C 40.832 0.041 1 840 67 72 LEU CG C 25.952 0.032 1 841 67 72 LEU CD1 C 22.591 0.043 2 842 67 72 LEU CD2 C 26.553 0.044 2 843 67 72 LEU N N 119.208 0.042 1 844 68 73 ASN H H 7.554 0.005 1 845 68 73 ASN HA H 4.196 0.006 1 846 68 73 ASN HB2 H 2.129 0.009 2 847 68 73 ASN HB3 H 2.130 0.008 2 848 68 73 ASN HD21 H 6.593 0.003 1 849 68 73 ASN HD22 H 7.123 0.017 1 850 68 73 ASN C C 174.638 . 1 851 68 73 ASN CA C 54.618 0.051 1 852 68 73 ASN CB C 38.027 0.037 1 853 68 73 ASN N N 113.203 0.045 1 854 68 73 ASN ND2 N 112.308 0.039 1 855 69 74 PHE H H 7.459 0.003 1 856 69 74 PHE HA H 4.762 0.003 1 857 69 74 PHE HB2 H 2.748 0.017 2 858 69 74 PHE HB3 H 3.505 0.002 2 859 69 74 PHE HD1 H 7.193 0.004 3 860 69 74 PHE HD2 H 7.193 0.004 3 861 69 74 PHE HE1 H 7.363 0.003 3 862 69 74 PHE HE2 H 7.363 0.003 3 863 69 74 PHE HZ H 7.294 0.003 1 864 69 74 PHE C C 175.816 . 1 865 69 74 PHE CA C 57.109 0.043 1 866 69 74 PHE CB C 39.792 0.037 1 867 69 74 PHE CD1 C 131.802 0.068 3 868 69 74 PHE CD2 C 131.802 0.068 3 869 69 74 PHE CE1 C 131.607 0.045 3 870 69 74 PHE CE2 C 131.607 0.045 3 871 69 74 PHE CZ C 129.736 0.001 1 872 69 74 PHE N N 115.251 0.034 1 873 70 75 ILE H H 6.855 0.004 1 874 70 75 ILE HA H 4.611 0.006 1 875 70 75 ILE HB H 1.976 0.004 1 876 70 75 ILE HG12 H 1.316 0.014 2 877 70 75 ILE HG13 H 1.240 0.003 2 878 70 75 ILE HG2 H 0.931 0.015 1 879 70 75 ILE HD1 H 0.724 0.021 1 880 70 75 ILE C C 175.458 . 1 881 70 75 ILE CA C 60.104 0.038 1 882 70 75 ILE CB C 40.083 0.044 1 883 70 75 ILE CG1 C 25.261 0.04 1 884 70 75 ILE CG2 C 17.833 0.027 1 885 70 75 ILE CD1 C 15.349 0.034 1 886 70 75 ILE N N 112.876 0.039 1 887 71 76 SER H H 8.279 0.01 1 888 71 76 SER HA H 4.431 0.022 1 889 71 76 SER HB2 H 3.934 0.016 2 890 71 76 SER HB3 H 3.886 0.005 2 891 71 76 SER C C 172.567 . 1 892 71 76 SER CA C 58.528 0.014 1 893 71 76 SER CB C 63.491 0.1 1 894 71 76 SER N N 118.417 0.037 1 895 72 77 LEU H H 8.117 0.006 1 896 72 77 LEU HA H 4.393 0.004 1 897 72 77 LEU HB2 H 1.335 0.015 2 898 72 77 LEU HB3 H 1.524 0.009 2 899 72 77 LEU HG H 1.690 0.013 1 900 72 77 LEU HD1 H 0.720 0.021 2 901 72 77 LEU HD2 H 0.777 0.007 2 902 72 77 LEU CA C 52.205 0.048 1 903 72 77 LEU CB C 42.561 0.037 1 904 72 77 LEU CG C 26.383 0.066 1 905 72 77 LEU CD1 C 23.607 0.02 2 906 72 77 LEU CD2 C 26.373 0.05 2 907 72 77 LEU N N 124.505 0.014 1 908 73 78 PRO HA H 5.033 0.003 1 909 73 78 PRO HB2 H 2.058 0.003 2 910 73 78 PRO HB3 H 1.561 0.004 2 911 73 78 PRO HG2 H 0.947 0.011 2 912 73 78 PRO HG3 H 1.139 0.012 2 913 73 78 PRO HD2 H 3.409 0.011 2 914 73 78 PRO HD3 H 3.148 0.008 2 915 73 78 PRO C C 175.740 . 1 916 73 78 PRO CA C 61.593 0.052 1 917 73 78 PRO CB C 35.839 0.048 1 918 73 78 PRO CG C 24.227 0.065 1 919 73 78 PRO CD C 51.138 0.062 1 920 74 79 ALA H H 8.576 0.004 1 921 74 79 ALA HA H 5.001 0.01 1 922 74 79 ALA HB H 1.494 0.014 1 923 74 79 ALA C C 174.778 . 1 924 74 79 ALA CA C 51.003 0.045 1 925 74 79 ALA CB C 23.787 0.034 1 926 74 79 ALA N N 123.592 0.025 1 927 75 80 LEU H H 8.637 0.008 1 928 75 80 LEU HA H 4.605 0.007 1 929 75 80 LEU HB2 H 0.912 0.009 2 930 75 80 LEU HB3 H 1.768 0.004 2 931 75 80 LEU HG H 1.019 0.011 1 932 75 80 LEU HD1 H 0.016 0.003 2 933 75 80 LEU HD2 H 0.606 0.015 2 934 75 80 LEU C C 173.929 . 1 935 75 80 LEU CA C 54.270 0.069 1 936 75 80 LEU CB C 45.037 0.037 1 937 75 80 LEU CG C 26.817 0.045 1 938 75 80 LEU CD1 C 26.488 0.029 2 939 75 80 LEU CD2 C 24.596 0.029 2 940 75 80 LEU N N 122.752 0.03 1 941 76 81 VAL H H 8.962 0.005 1 942 76 81 VAL HA H 4.011 0.004 1 943 76 81 VAL HB H 0.747 0.013 1 944 76 81 VAL HG1 H 0.777 0.006 2 945 76 81 VAL HG2 H 0.776 0.004 2 946 76 81 VAL C C 173.042 . 1 947 76 81 VAL CA C 63.179 0.047 1 948 76 81 VAL CB C 30.122 0.047 1 949 76 81 VAL CG1 C 21.663 0.011 2 950 76 81 VAL CG2 C 23.644 0.053 2 951 76 81 VAL N N 128.717 0.036 1 952 77 82 TRP H H 7.036 0.006 1 953 77 82 TRP HA H 4.450 0.012 1 954 77 82 TRP HB2 H 2.295 0.004 2 955 77 82 TRP HB3 H 2.723 0.003 2 956 77 82 TRP HD1 H 6.709 0.003 1 957 77 82 TRP HE1 H 9.989 0.001 1 958 77 82 TRP HE3 H 5.998 0.017 1 959 77 82 TRP HZ2 H 7.357 0.006 1 960 77 82 TRP HZ3 H 5.294 0.003 1 961 77 82 TRP HH2 H 6.823 0.008 1 962 77 82 TRP C C 176.806 . 1 963 77 82 TRP CA C 55.315 0.047 1 964 77 82 TRP CB C 30.109 0.042 1 965 77 82 TRP CD1 C 125.383 0.062 1 966 77 82 TRP CE3 C 118.866 0.016 1 967 77 82 TRP CZ2 C 113.443 0.023 1 968 77 82 TRP CZ3 C 120.452 0.057 1 969 77 82 TRP CH2 C 124.217 0.016 1 970 77 82 TRP N N 128.424 0.036 1 971 77 82 TRP NE1 N 127.927 0.02 1 972 78 83 ARG H H 10.817 0.003 1 973 78 83 ARG HA H 4.816 0.004 1 974 78 83 ARG HB2 H 1.001 0.005 2 975 78 83 ARG HB3 H 1.844 0.004 2 976 78 83 ARG HG2 H 1.484 0.012 2 977 78 83 ARG HG3 H 1.482 0.003 2 978 78 83 ARG HD2 H 3.478 0.004 2 979 78 83 ARG HD3 H 3.559 0.002 2 980 78 83 ARG HE H 7.664 0.013 1 981 78 83 ARG C C 178.070 . 1 982 78 83 ARG CA C 54.744 0.043 1 983 78 83 ARG CB C 34.549 0.043 1 984 78 83 ARG CG C 28.836 0.031 1 985 78 83 ARG CD C 42.208 0.033 1 986 78 83 ARG N N 133.869 0.03 1 987 78 83 ARG NE N 83.012 0.052 1 988 79 84 GLU H H 9.195 0.003 1 989 79 84 GLU HA H 4.093 0.014 1 990 79 84 GLU HB2 H 2.155 0.002 2 991 79 84 GLU HB3 H 2.077 0.005 2 992 79 84 GLU HG2 H 2.443 0.004 2 993 79 84 GLU HG3 H 2.382 0.003 2 994 79 84 GLU C C 176.983 . 1 995 79 84 GLU CA C 58.528 0.038 1 996 79 84 GLU CB C 29.489 0.044 1 997 79 84 GLU CG C 36.320 0.023 1 998 79 84 GLU N N 121.899 0.026 1 999 80 85 ASP H H 7.715 0.006 1 1000 80 85 ASP HA H 4.464 0.007 1 1001 80 85 ASP HB2 H 2.628 0.003 2 1002 80 85 ASP HB3 H 3.066 0.003 2 1003 80 85 ASP C C 176.840 . 1 1004 80 85 ASP CA C 52.767 0.044 1 1005 80 85 ASP CB C 39.788 0.03 1 1006 80 85 ASP N N 114.993 0.019 1 1007 81 86 GLY H H 7.562 0.002 1 1008 81 86 GLY HA2 H 3.019 0.006 2 1009 81 86 GLY HA3 H 4.033 0.008 2 1010 81 86 GLY C C 174.043 . 1 1011 81 86 GLY CA C 44.350 0.04 1 1012 81 86 GLY N N 106.512 0.019 1 1013 82 87 ARG H H 7.493 0.004 1 1014 82 87 ARG HA H 3.987 0.008 1 1015 82 87 ARG HB2 H 1.547 0.004 2 1016 82 87 ARG HB3 H 1.551 0.006 2 1017 82 87 ARG HG2 H 1.210 0.015 2 1018 82 87 ARG HG3 H 1.177 0.013 2 1019 82 87 ARG HD2 H 3.015 0.017 2 1020 82 87 ARG HD3 H 3.073 0.003 2 1021 82 87 ARG HE H 7.281 0.005 1 1022 82 87 ARG C C 174.811 . 1 1023 82 87 ARG CA C 54.129 0.046 1 1024 82 87 ARG CB C 26.737 0.031 1 1025 82 87 ARG CG C 27.257 0.029 1 1026 82 87 ARG CD C 43.412 0.039 1 1027 82 87 ARG N N 123.190 0.016 1 1028 82 87 ARG NE N 85.623 0.045 1 1029 83 88 HIS H H 6.248 0.002 1 1030 83 88 HIS HA H 4.483 0.005 1 1031 83 88 HIS HB2 H 2.089 0.01 2 1032 83 88 HIS HB3 H 3.250 0.005 2 1033 83 88 HIS HD2 H 5.948 0.012 1 1034 83 88 HIS HE1 H 5.889 0.002 1 1035 83 88 HIS HE2 H 10.139 0.0 1 1036 83 88 HIS C C 174.018 . 1 1037 83 88 HIS CA C 54.633 0.053 1 1038 83 88 HIS CB C 31.742 0.029 1 1039 83 88 HIS CD2 C 116.099 0.077 1 1040 83 88 HIS CE1 C 140.548 0.013 1 1041 83 88 HIS N N 117.767 0.024 1 1042 83 88 HIS ND1 N 248.062 . 1 1043 83 88 HIS NE2 N 161.262 0.041 1 1044 84 89 PHE H H 7.767 0.007 1 1045 84 89 PHE HA H 5.038 0.013 1 1046 84 89 PHE HB2 H 3.129 0.012 2 1047 84 89 PHE HB3 H 3.553 0.004 2 1048 84 89 PHE HD1 H 7.070 0.015 3 1049 84 89 PHE HD2 H 7.070 0.015 3 1050 84 89 PHE HE1 H 7.177 0.008 3 1051 84 89 PHE HE2 H 7.177 0.008 3 1052 84 89 PHE HZ H 6.763 0.016 1 1053 84 89 PHE C C 172.738 . 1 1054 84 89 PHE CA C 56.475 0.044 1 1055 84 89 PHE CB C 40.939 0.038 1 1056 84 89 PHE CD1 C 132.976 0.02 3 1057 84 89 PHE CD2 C 132.976 0.02 3 1058 84 89 PHE CE1 C 130.872 0.017 3 1059 84 89 PHE CE2 C 130.872 0.017 3 1060 84 89 PHE CZ C 128.781 0.027 1 1061 84 89 PHE N N 110.140 0.023 1 1062 85 90 ILE H H 8.171 0.006 1 1063 85 90 ILE HA H 4.786 0.01 1 1064 85 90 ILE HB H 2.058 0.009 1 1065 85 90 ILE HG12 H 1.020 0.014 2 1066 85 90 ILE HG13 H 1.757 0.018 2 1067 85 90 ILE HG2 H 0.867 0.01 1 1068 85 90 ILE HD1 H 0.894 0.006 1 1069 85 90 ILE C C 175.243 . 1 1070 85 90 ILE CA C 60.079 0.021 1 1071 85 90 ILE CB C 40.845 0.051 1 1072 85 90 ILE CG1 C 29.497 0.06 1 1073 85 90 ILE CG2 C 18.026 0.05 1 1074 85 90 ILE CD1 C 14.138 0.048 1 1075 85 90 ILE N N 119.330 0.038 1 1076 86 91 LEU H H 9.289 0.008 1 1077 86 91 LEU HA H 4.977 0.011 1 1078 86 91 LEU HB2 H 1.296 0.003 2 1079 86 91 LEU HB3 H 1.951 0.014 2 1080 86 91 LEU HG H 1.546 0.006 1 1081 86 91 LEU HD1 H 1.082 0.01 2 1082 86 91 LEU HD2 H 0.770 0.004 2 1083 86 91 LEU C C 174.658 . 1 1084 86 91 LEU CA C 54.542 0.051 1 1085 86 91 LEU CB C 44.352 0.046 1 1086 86 91 LEU CG C 27.217 0.042 1 1087 86 91 LEU CD1 C 23.554 0.028 2 1088 86 91 LEU CD2 C 26.546 0.055 2 1089 86 91 LEU N N 130.139 0.026 1 1090 87 92 THR H H 9.346 0.006 1 1091 87 92 THR HA H 4.322 0.007 1 1092 87 92 THR HB H 4.046 0.004 1 1093 87 92 THR HG1 H 7.362 . 1 1094 87 92 THR HG2 H 1.095 0.007 1 1095 87 92 THR C C 174.397 . 1 1096 87 92 THR CA C 63.737 0.037 1 1097 87 92 THR CB C 68.958 0.041 1 1098 87 92 THR CG2 C 22.840 0.046 1 1099 87 92 THR N N 120.790 0.041 1 1100 88 93 LYS H H 7.888 0.005 1 1101 88 93 LYS HA H 4.286 0.006 1 1102 88 93 LYS HB2 H 1.833 0.004 2 1103 88 93 LYS HB3 H 1.643 0.006 2 1104 88 93 LYS HG2 H 1.172 0.013 2 1105 88 93 LYS HG3 H 1.380 0.012 2 1106 88 93 LYS HD2 H 1.593 0.014 2 1107 88 93 LYS HD3 H 1.586 0.007 2 1108 88 93 LYS HE2 H 2.906 0.006 2 1109 88 93 LYS HE3 H 2.908 0.014 2 1110 88 93 LYS C C 173.346 . 1 1111 88 93 LYS CA C 57.286 0.049 1 1112 88 93 LYS CB C 36.568 0.05 1 1113 88 93 LYS CG C 25.276 0.044 1 1114 88 93 LYS CD C 29.321 0.038 1 1115 88 93 LYS CE C 42.036 0.057 1 1116 88 93 LYS N N 120.981 0.015 1 1117 89 94 VAL H H 8.473 0.005 1 1118 89 94 VAL HA H 3.932 0.007 1 1119 89 94 VAL HB H 1.717 0.003 1 1120 89 94 VAL HG1 H 0.667 0.017 2 1121 89 94 VAL HG2 H 0.414 0.008 2 1122 89 94 VAL C C 175.128 . 1 1123 89 94 VAL CA C 61.442 0.029 1 1124 89 94 VAL CB C 33.552 0.042 1 1125 89 94 VAL CG1 C 21.178 0.024 2 1126 89 94 VAL CG2 C 20.541 0.021 2 1127 89 94 VAL N N 125.177 0.029 1 1128 90 95 SER H H 8.125 0.002 1 1129 90 95 SER HA H 4.551 0.005 1 1130 90 95 SER HB2 H 3.655 0.008 2 1131 90 95 SER HB3 H 3.769 0.003 2 1132 90 95 SER C C 175.182 . 1 1133 90 95 SER CA C 56.512 0.049 1 1134 90 95 SER CB C 63.045 0.078 1 1135 90 95 SER N N 122.325 0.03 1 1136 91 96 LYS H H 8.719 0.007 1 1137 91 96 LYS HA H 3.923 0.011 1 1138 91 96 LYS HB2 H 1.732 0.006 2 1139 91 96 LYS HB3 H 1.733 0.003 2 1140 91 96 LYS HG2 H 1.363 0.01 2 1141 91 96 LYS HG3 H 1.347 0.011 2 1142 91 96 LYS HD2 H 1.600 0.016 2 1143 91 96 LYS HD3 H 1.598 0.016 2 1144 91 96 LYS HE2 H 2.949 0.002 2 1145 91 96 LYS HE3 H 2.951 0.0 2 1146 91 96 LYS C C 178.338 . 1 1147 91 96 LYS CA C 58.875 0.052 1 1148 91 96 LYS CB C 32.264 0.041 1 1149 91 96 LYS CG C 24.732 0.038 1 1150 91 96 LYS CD C 29.013 0.005 1 1151 91 96 LYS CE C 41.900 0.025 1 1152 91 96 LYS N N 126.743 0.027 1 1153 92 97 GLU H H 8.727 0.007 1 1154 92 97 GLU HA H 4.065 0.002 1 1155 92 97 GLU HB2 H 1.915 0.005 2 1156 92 97 GLU HB3 H 1.976 0.004 2 1157 92 97 GLU HG2 H 2.255 0.013 2 1158 92 97 GLU HG3 H 2.236 0.004 2 1159 92 97 GLU C C 176.553 . 1 1160 92 97 GLU CA C 58.342 0.036 1 1161 92 97 GLU CB C 28.780 0.037 1 1162 92 97 GLU CG C 36.456 0.033 1 1163 92 97 GLU N N 118.261 0.026 1 1164 93 98 ALA H H 7.588 0.006 1 1165 93 98 ALA HA H 4.205 0.005 1 1166 93 98 ALA HB H 1.256 0.002 1 1167 93 98 ALA C C 175.828 . 1 1168 93 98 ALA CA C 51.451 0.047 1 1169 93 98 ALA CB C 18.912 0.032 1 1170 93 98 ALA N N 119.239 0.029 1 1171 94 99 ASN H H 7.761 0.002 1 1172 94 99 ASN HA H 4.310 0.015 1 1173 94 99 ASN HB2 H 3.013 0.006 2 1174 94 99 ASN HB3 H 2.876 0.003 2 1175 94 99 ASN HD21 H 6.861 0.002 1 1176 94 99 ASN HD22 H 7.484 0.002 1 1177 94 99 ASN C C 173.502 . 1 1178 94 99 ASN CA C 53.688 0.043 1 1179 94 99 ASN CB C 37.718 0.042 1 1180 94 99 ASN N N 115.596 0.038 1 1181 94 99 ASN ND2 N 112.209 0.025 1 1182 95 100 ARG H H 7.155 0.003 1 1183 95 100 ARG HA H 4.922 0.016 1 1184 95 100 ARG HB2 H 1.344 0.011 2 1185 95 100 ARG HB3 H 1.525 0.021 2 1186 95 100 ARG HG2 H 1.430 0.014 2 1187 95 100 ARG HG3 H 1.557 0.005 2 1188 95 100 ARG HD2 H 2.993 0.004 2 1189 95 100 ARG HD3 H 2.995 0.005 2 1190 95 100 ARG HE H 7.598 0.003 1 1191 95 100 ARG C C 174.128 . 1 1192 95 100 ARG CA C 54.830 0.052 1 1193 95 100 ARG CB C 34.787 0.049 1 1194 95 100 ARG CG C 27.954 0.04 1 1195 95 100 ARG CD C 43.680 0.032 1 1196 95 100 ARG N N 114.976 0.048 1 1197 95 100 ARG NE N 85.515 0.063 1 1198 96 101 TYR H H 8.892 0.006 1 1199 96 101 TYR HA H 4.413 0.003 1 1200 96 101 TYR HB2 H 2.181 0.015 2 1201 96 101 TYR HB3 H 2.523 0.004 2 1202 96 101 TYR HD1 H 6.292 0.003 3 1203 96 101 TYR HD2 H 6.292 0.003 3 1204 96 101 TYR HE1 H 6.163 0.002 3 1205 96 101 TYR HE2 H 6.163 0.002 3 1206 96 101 TYR C C 173.566 . 1 1207 96 101 TYR CA C 57.403 0.051 1 1208 96 101 TYR CB C 40.666 0.048 1 1209 96 101 TYR CD1 C 132.090 0.032 3 1210 96 101 TYR CD2 C 132.090 0.032 3 1211 96 101 TYR CE1 C 116.991 0.022 3 1212 96 101 TYR CE2 C 116.991 0.022 3 1213 96 101 TYR N N 121.135 0.029 1 1214 97 102 LEU H H 9.051 0.005 1 1215 97 102 LEU HA H 5.009 0.002 1 1216 97 102 LEU HB2 H 1.434 0.004 2 1217 97 102 LEU HB3 H 1.890 0.004 2 1218 97 102 LEU HG H 1.555 0.003 1 1219 97 102 LEU HD1 H 0.837 0.012 2 1220 97 102 LEU HD2 H 0.840 0.01 2 1221 97 102 LEU C C 175.806 . 1 1222 97 102 LEU CA C 55.082 0.042 1 1223 97 102 LEU CB C 42.553 0.047 1 1224 97 102 LEU CG C 28.484 0.029 1 1225 97 102 LEU CD1 C 25.996 0.031 2 1226 97 102 LEU CD2 C 23.757 0.05 2 1227 97 102 LEU N N 126.938 0.034 1 1228 98 103 ILE H H 9.034 0.004 1 1229 98 103 ILE HA H 5.804 0.004 1 1230 98 103 ILE HB H 2.219 0.014 1 1231 98 103 ILE HG12 H 1.015 0.02 2 1232 98 103 ILE HG13 H 1.217 0.004 2 1233 98 103 ILE HG2 H 1.062 0.013 1 1234 98 103 ILE HD1 H 0.454 0.005 1 1235 98 103 ILE C C 176.382 . 1 1236 98 103 ILE CA C 58.288 0.051 1 1237 98 103 ILE CB C 42.520 0.042 1 1238 98 103 ILE CG1 C 26.258 0.046 1 1239 98 103 ILE CG2 C 18.321 0.025 1 1240 98 103 ILE CD1 C 14.301 0.026 1 1241 98 103 ILE N N 118.361 0.022 1 1242 99 104 PHE H H 9.744 0.006 1 1243 99 104 PHE HA H 4.540 0.015 1 1244 99 104 PHE HB2 H 2.845 0.003 2 1245 99 104 PHE HB3 H 2.999 0.014 2 1246 99 104 PHE HD1 H 6.913 0.014 3 1247 99 104 PHE HD2 H 6.913 0.014 3 1248 99 104 PHE HE1 H 7.247 0.009 3 1249 99 104 PHE HE2 H 7.247 0.009 3 1250 99 104 PHE HZ H 7.117 0.013 1 1251 99 104 PHE C C 173.852 . 1 1252 99 104 PHE CA C 59.707 0.049 1 1253 99 104 PHE CB C 40.962 0.095 1 1254 99 104 PHE CD1 C 130.858 0.034 3 1255 99 104 PHE CD2 C 130.858 0.034 3 1256 99 104 PHE CE1 C 131.210 0.06 3 1257 99 104 PHE CE2 C 131.210 0.06 3 1258 99 104 PHE CZ C 129.736 0.008 1 1259 99 104 PHE N N 123.945 0.038 1 1260 100 105 ASP H H 7.637 0.004 1 1261 100 105 ASP HA H 4.499 0.011 1 1262 100 105 ASP HB2 H 2.040 0.009 2 1263 100 105 ASP HB3 H 2.942 0.018 2 1264 100 105 ASP C C 176.165 . 1 1265 100 105 ASP CA C 53.898 0.046 1 1266 100 105 ASP CB C 42.849 0.05 1 1267 100 105 ASP N N 128.631 0.033 1 1268 101 106 LEU H H 8.751 0.014 1 1269 101 106 LEU HA H 4.199 0.01 1 1270 101 106 LEU HB2 H 1.913 0.008 2 1271 101 106 LEU HB3 H 1.823 0.016 2 1272 101 106 LEU HG H 2.034 0.017 1 1273 101 106 LEU HD1 H 1.086 0.003 2 1274 101 106 LEU HD2 H 0.901 0.008 2 1275 101 106 LEU C C 176.185 0.002 1 1276 101 106 LEU CA C 56.793 0.042 1 1277 101 106 LEU CB C 41.714 0.019 1 1278 101 106 LEU CG C 27.917 0.035 1 1279 101 106 LEU CD1 C 27.129 0.041 2 1280 101 106 LEU CD2 C 23.708 0.05 2 1281 101 106 LEU N N 126.791 0.024 1 1282 102 107 GLU H H 8.148 0.008 1 1283 102 107 GLU HA H 4.063 0.01 1 1284 102 107 GLU HB2 H 2.073 0.01 2 1285 102 107 GLU HB3 H 1.918 0.006 2 1286 102 107 GLU HG2 H 1.921 0.006 2 1287 102 107 GLU HG3 H 2.114 0.011 2 1288 102 107 GLU C C 178.661 0.004 1 1289 102 107 GLU CA C 58.373 0.058 1 1290 102 107 GLU CB C 30.067 0.037 1 1291 102 107 GLU CG C 36.180 0.033 1 1292 102 107 GLU N N 119.101 0.026 1 1293 103 108 GLN H H 8.371 0.005 1 1294 103 108 GLN HA H 4.026 0.005 1 1295 103 108 GLN HB2 H 1.432 0.004 2 1296 103 108 GLN HB3 H 2.167 0.01 2 1297 103 108 GLN HG2 H 2.350 0.004 2 1298 103 108 GLN HG3 H 2.243 0.003 2 1299 103 108 GLN HE21 H 7.404 0.002 1 1300 103 108 GLN HE22 H 6.627 0.002 1 1301 103 108 GLN C C 175.655 . 1 1302 103 108 GLN CA C 55.969 0.044 1 1303 103 108 GLN CB C 29.089 0.036 1 1304 103 108 GLN CG C 33.864 0.028 1 1305 103 108 GLN N N 116.441 0.024 1 1306 103 108 GLN NE2 N 111.089 0.026 1 1307 104 109 ARG H H 7.979 0.005 1 1308 104 109 ARG HA H 3.766 0.007 1 1309 104 109 ARG HB2 H 2.056 0.01 2 1310 104 109 ARG HB3 H 2.187 0.013 2 1311 104 109 ARG HG2 H 1.707 0.009 2 1312 104 109 ARG HG3 H 1.441 0.01 2 1313 104 109 ARG HD2 H 3.145 0.013 2 1314 104 109 ARG HD3 H 3.191 0.013 2 1315 104 109 ARG HE H 7.157 0.001 1 1316 104 109 ARG C C 174.842 . 1 1317 104 109 ARG CA C 57.182 0.051 1 1318 104 109 ARG CB C 27.031 0.037 1 1319 104 109 ARG CG C 27.945 0.041 1 1320 104 109 ARG CD C 44.069 0.035 1 1321 104 109 ARG N N 115.526 0.028 1 1322 104 109 ARG NE N 85.368 0.057 1 1323 105 110 ASN H H 7.110 0.007 1 1324 105 110 ASN HA H 5.024 0.003 1 1325 105 110 ASN HB2 H 2.669 0.004 2 1326 105 110 ASN HB3 H 2.398 0.005 2 1327 105 110 ASN HD21 H 7.113 0.006 1 1328 105 110 ASN HD22 H 6.875 0.018 1 1329 105 110 ASN CA C 51.078 0.044 1 1330 105 110 ASN CB C 42.866 0.025 1 1331 105 110 ASN N N 114.676 0.031 1 1332 105 110 ASN ND2 N 111.987 0.039 1 1333 106 111 PRO HA H 5.414 0.003 1 1334 106 111 PRO HB2 H 2.410 0.004 2 1335 106 111 PRO HB3 H 1.970 0.007 2 1336 106 111 PRO HG2 H 2.144 0.012 2 1337 106 111 PRO HG3 H 2.173 0.013 2 1338 106 111 PRO HD2 H 3.914 0.004 2 1339 106 111 PRO HD3 H 3.818 0.008 2 1340 106 111 PRO C C 176.290 . 1 1341 106 111 PRO CA C 61.965 0.049 1 1342 106 111 PRO CB C 32.713 0.049 1 1343 106 111 PRO CG C 27.554 0.028 1 1344 106 111 PRO CD C 51.309 0.053 1 1345 107 112 ARG H H 8.664 0.005 1 1346 107 112 ARG HA H 4.549 0.003 1 1347 107 112 ARG HB2 H 1.722 0.002 2 1348 107 112 ARG HB3 H 1.471 0.02 2 1349 107 112 ARG HG2 H 1.453 0.011 2 1350 107 112 ARG HG3 H 1.416 0.012 2 1351 107 112 ARG HD2 H 3.167 0.004 2 1352 107 112 ARG HD3 H 2.977 0.008 2 1353 107 112 ARG HE H 7.732 0.006 1 1354 107 112 ARG C C 173.364 . 1 1355 107 112 ARG CA C 55.917 0.048 1 1356 107 112 ARG CB C 34.971 0.044 1 1357 107 112 ARG CG C 27.256 0.04 1 1358 107 112 ARG CD C 44.353 0.045 1 1359 107 112 ARG N N 119.268 0.025 1 1360 107 112 ARG NE N 84.274 0.047 1 1361 108 113 VAL H H 8.532 0.005 1 1362 108 113 VAL HA H 4.590 0.003 1 1363 108 113 VAL HB H 1.950 0.003 1 1364 108 113 VAL HG1 H 0.915 0.003 2 1365 108 113 VAL HG2 H 0.809 0.011 2 1366 108 113 VAL C C 175.466 . 1 1367 108 113 VAL CA C 61.730 0.049 1 1368 108 113 VAL CB C 32.746 0.042 1 1369 108 113 VAL CG1 C 21.816 0.036 2 1370 108 113 VAL CG2 C 21.624 0.033 2 1371 108 113 VAL N N 122.967 0.024 1 1372 109 114 LEU H H 9.453 0.005 1 1373 109 114 LEU HA H 4.875 0.004 1 1374 109 114 LEU HB2 H 1.730 0.004 2 1375 109 114 LEU HB3 H 1.903 0.006 2 1376 109 114 LEU HG H 1.620 0.003 1 1377 109 114 LEU HD1 H 0.647 0.014 2 1378 109 114 LEU HD2 H 0.631 0.015 2 1379 109 114 LEU C C 177.339 . 1 1380 109 114 LEU CA C 53.461 0.044 1 1381 109 114 LEU CB C 44.714 0.04 1 1382 109 114 LEU CG C 27.561 0.036 1 1383 109 114 LEU CD1 C 26.884 0.027 2 1384 109 114 LEU CD2 C 23.451 0.026 2 1385 109 114 LEU N N 128.287 0.022 1 1386 110 115 GLU H H 9.033 0.008 1 1387 110 115 GLU HA H 4.749 0.003 1 1388 110 115 GLU HB2 H 2.513 0.004 2 1389 110 115 GLU HB3 H 1.964 0.014 2 1390 110 115 GLU HG2 H 2.428 0.008 2 1391 110 115 GLU HG3 H 2.514 0.003 2 1392 110 115 GLU C C 177.910 . 1 1393 110 115 GLU CA C 55.343 0.042 1 1394 110 115 GLU CB C 30.522 0.037 1 1395 110 115 GLU CG C 36.180 0.026 1 1396 110 115 GLU N N 120.302 0.027 1 1397 111 116 GLN H H 8.986 0.012 1 1398 111 116 GLN HA H 3.970 0.009 1 1399 111 116 GLN HB2 H 2.242 0.012 2 1400 111 116 GLN HB3 H 2.600 0.002 2 1401 111 116 GLN HG2 H 2.430 0.015 2 1402 111 116 GLN HG3 H 2.455 0.016 2 1403 111 116 GLN HE21 H 6.720 0.004 1 1404 111 116 GLN HE22 H 7.857 0.006 1 1405 111 116 GLN C C 177.886 . 1 1406 111 116 GLN CA C 61.144 0.049 1 1407 111 116 GLN CB C 28.394 0.037 1 1408 111 116 GLN CG C 33.053 0.027 1 1409 111 116 GLN N N 123.157 0.038 1 1410 111 116 GLN NE2 N 111.619 0.019 1 1411 112 117 SER H H 8.960 0.014 1 1412 112 117 SER HA H 4.254 0.007 1 1413 112 117 SER HB2 H 3.956 0.004 2 1414 112 117 SER HB3 H 3.921 0.018 2 1415 112 117 SER C C 177.159 . 1 1416 112 117 SER CA C 61.387 0.063 1 1417 112 117 SER CB C 61.908 0.051 1 1418 112 117 SER N N 112.281 0.027 1 1419 113 118 GLU H H 7.068 0.003 1 1420 113 118 GLU HA H 4.149 0.002 1 1421 113 118 GLU HB2 H 2.001 0.003 2 1422 113 118 GLU HB3 H 2.347 0.002 2 1423 113 118 GLU HG2 H 2.345 0.003 2 1424 113 118 GLU HG3 H 2.212 0.006 2 1425 113 118 GLU C C 178.487 . 1 1426 113 118 GLU CA C 58.314 0.049 1 1427 113 118 GLU CB C 30.821 0.028 1 1428 113 118 GLU CG C 36.963 0.028 1 1429 113 118 GLU N N 122.350 0.024 1 1430 114 119 PHE H H 8.298 0.003 1 1431 114 119 PHE HA H 3.809 0.003 1 1432 114 119 PHE HB2 H 2.524 0.005 2 1433 114 119 PHE HB3 H 2.521 0.008 2 1434 114 119 PHE HD1 H 6.489 0.008 3 1435 114 119 PHE HD2 H 6.489 0.008 3 1436 114 119 PHE HE1 H 6.715 0.016 3 1437 114 119 PHE HE2 H 6.715 0.016 3 1438 114 119 PHE HZ H 6.465 0.013 1 1439 114 119 PHE C C 177.156 . 1 1440 114 119 PHE CA C 62.233 0.049 1 1441 114 119 PHE CB C 39.574 0.041 1 1442 114 119 PHE CD1 C 130.737 0.033 3 1443 114 119 PHE CD2 C 130.737 0.033 3 1444 114 119 PHE CE1 C 130.059 0.012 3 1445 114 119 PHE CE2 C 130.059 0.012 3 1446 114 119 PHE CZ C 128.188 0.007 1 1447 114 119 PHE N N 119.673 0.031 1 1448 115 120 GLU H H 8.903 0.005 1 1449 115 120 GLU HA H 3.735 0.002 1 1450 115 120 GLU HB2 H 2.061 0.007 2 1451 115 120 GLU HB3 H 2.133 0.012 2 1452 115 120 GLU HG2 H 2.277 0.013 2 1453 115 120 GLU HG3 H 2.522 0.003 2 1454 115 120 GLU C C 177.602 . 1 1455 115 120 GLU CA C 59.780 0.058 1 1456 115 120 GLU CB C 29.656 0.045 1 1457 115 120 GLU CG C 37.471 0.031 1 1458 115 120 GLU N N 117.644 0.024 1 1459 116 121 ALA H H 7.060 0.004 1 1460 116 121 ALA HA H 4.215 0.019 1 1461 116 121 ALA HB H 1.479 0.002 1 1462 116 121 ALA C C 178.838 . 1 1463 116 121 ALA CA C 53.814 0.054 1 1464 116 121 ALA CB C 18.508 0.04 1 1465 116 121 ALA N N 117.194 0.031 1 1466 117 122 LEU H H 7.198 0.002 1 1467 117 122 LEU HA H 4.290 0.008 1 1468 117 122 LEU HB2 H 1.533 0.014 2 1469 117 122 LEU HB3 H 1.481 0.004 2 1470 117 122 LEU HG H 1.628 0.002 1 1471 117 122 LEU HD1 H 0.654 0.007 2 1472 117 122 LEU HD2 H 0.433 0.011 2 1473 117 122 LEU C C 177.329 . 1 1474 117 122 LEU CA C 54.735 0.043 1 1475 117 122 LEU CB C 45.136 0.039 1 1476 117 122 LEU CG C 26.565 0.037 1 1477 117 122 LEU CD1 C 22.284 0.027 2 1478 117 122 LEU CD2 C 24.928 0.025 2 1479 117 122 LEU N N 117.225 0.017 1 1480 118 123 TYR H H 7.959 0.003 1 1481 118 123 TYR HA H 3.951 0.006 1 1482 118 123 TYR HB2 H 2.030 0.006 2 1483 118 123 TYR HB3 H 2.497 0.007 2 1484 118 123 TYR HD1 H 7.045 0.013 3 1485 118 123 TYR HD2 H 7.045 0.013 3 1486 118 123 TYR HE1 H 6.858 0.003 3 1487 118 123 TYR HE2 H 6.858 0.003 3 1488 118 123 TYR HH H 8.996 0.008 1 1489 118 123 TYR C C 175.620 . 1 1490 118 123 TYR CA C 59.534 0.046 1 1491 118 123 TYR CB C 39.133 0.035 1 1492 118 123 TYR CD1 C 132.991 0.018 3 1493 118 123 TYR CD2 C 132.991 0.018 3 1494 118 123 TYR CE1 C 118.016 0.011 3 1495 118 123 TYR CE2 C 118.016 0.011 3 1496 118 123 TYR N N 120.436 0.018 1 1497 119 124 GLN H H 7.277 0.006 1 1498 119 124 GLN HA H 4.609 0.005 1 1499 119 124 GLN HB2 H 2.410 0.007 2 1500 119 124 GLN HB3 H 1.810 0.01 2 1501 119 124 GLN HG2 H 2.221 0.006 2 1502 119 124 GLN HG3 H 2.290 0.006 2 1503 119 124 GLN HE21 H 7.335 0.006 1 1504 119 124 GLN HE22 H 7.027 0.011 1 1505 119 124 GLN CA C 54.739 0.049 1 1506 119 124 GLN CB C 29.532 0.027 1 1507 119 124 GLN CG C 34.354 0.03 1 1508 119 124 GLN N N 124.324 0.025 1 1509 119 124 GLN NE2 N 111.178 0.043 1 1510 120 125 GLY H H 4.930 0.003 1 1511 120 125 GLY HA2 H 3.397 0.002 2 1512 120 125 GLY HA3 H 3.935 0.006 2 1513 120 125 GLY C C 172.418 . 1 1514 120 125 GLY CA C 46.302 0.047 1 1515 120 125 GLY N N 102.962 . 1 1516 121 126 HIS H H 7.305 0.009 1 1517 121 126 HIS HA H 5.337 0.004 1 1518 121 126 HIS HB2 H 3.036 0.013 2 1519 121 126 HIS HB3 H 3.080 0.012 2 1520 121 126 HIS HD2 H 7.013 0.005 1 1521 121 126 HIS HE1 H 8.074 0.006 1 1522 121 126 HIS C C 174.201 . 1 1523 121 126 HIS CA C 54.721 0.042 1 1524 121 126 HIS CB C 32.741 0.04 1 1525 121 126 HIS CD2 C 120.128 0.038 1 1526 121 126 HIS CE1 C 137.399 0.025 1 1527 121 126 HIS N N 116.571 0.033 1 1528 121 126 HIS ND1 N 197.049 0.027 1 1529 121 126 HIS NE2 N 184.343 0.002 1 1530 122 127 ILE H H 9.125 0.005 1 1531 122 127 ILE HA H 5.131 0.002 1 1532 122 127 ILE HB H 1.867 0.006 1 1533 122 127 ILE HG12 H 1.176 0.007 2 1534 122 127 ILE HG13 H 1.454 0.013 2 1535 122 127 ILE HG2 H 0.833 0.019 1 1536 122 127 ILE HD1 H 0.781 0.01 1 1537 122 127 ILE C C 172.278 . 1 1538 122 127 ILE CA C 58.865 0.046 1 1539 122 127 ILE CB C 43.110 0.035 1 1540 122 127 ILE CG1 C 28.231 0.027 1 1541 122 127 ILE CG2 C 17.573 0.029 1 1542 122 127 ILE CD1 C 15.089 0.033 1 1543 122 127 ILE N N 124.227 0.032 1 1544 123 128 ILE H H 9.202 0.007 1 1545 123 128 ILE HA H 4.793 0.004 1 1546 123 128 ILE HB H 1.653 0.011 1 1547 123 128 ILE HG12 H 1.199 0.01 2 1548 123 128 ILE HG13 H 0.653 0.006 2 1549 123 128 ILE HG2 H 0.729 0.014 1 1550 123 128 ILE HD1 H 0.146 0.004 1 1551 123 128 ILE C C 175.166 . 1 1552 123 128 ILE CA C 60.188 0.034 1 1553 123 128 ILE CB C 38.841 0.043 1 1554 123 128 ILE CG1 C 28.065 0.029 1 1555 123 128 ILE CG2 C 18.103 0.034 1 1556 123 128 ILE CD1 C 13.482 0.029 1 1557 123 128 ILE N N 125.053 0.024 1 1558 124 129 LEU H H 8.779 0.005 1 1559 124 129 LEU HA H 4.926 0.004 1 1560 124 129 LEU HB2 H 1.509 0.009 2 1561 124 129 LEU HB3 H 1.749 0.013 2 1562 124 129 LEU HG H 1.719 0.009 1 1563 124 129 LEU HD1 H 0.904 0.008 2 1564 124 129 LEU HD2 H 0.901 0.003 2 1565 124 129 LEU C C 177.045 . 1 1566 124 129 LEU CA C 53.308 0.051 1 1567 124 129 LEU CB C 42.705 0.023 1 1568 124 129 LEU CG C 26.858 0.053 1 1569 124 129 LEU CD1 C 26.400 0.041 2 1570 124 129 LEU CD2 C 23.907 0.037 2 1571 124 129 LEU N N 126.842 0.015 1 1572 125 130 ILE H H 8.783 0.004 1 1573 125 130 ILE HA H 4.882 0.007 1 1574 125 130 ILE HB H 1.875 0.008 1 1575 125 130 ILE HG12 H 1.602 0.003 2 1576 125 130 ILE HG13 H 1.233 0.01 2 1577 125 130 ILE HG2 H 0.634 0.01 1 1578 125 130 ILE HD1 H 0.986 0.007 1 1579 125 130 ILE C C 174.422 . 1 1580 125 130 ILE CA C 60.073 0.058 1 1581 125 130 ILE CB C 40.905 0.066 1 1582 125 130 ILE CG1 C 28.719 0.048 1 1583 125 130 ILE CG2 C 19.851 0.018 1 1584 125 130 ILE CD1 C 16.514 0.054 1 1585 125 130 ILE N N 119.678 0.043 1 1586 126 131 ALA H H 8.859 0.008 1 1587 126 131 ALA HA H 4.498 0.01 1 1588 126 131 ALA HB H 1.403 0.002 1 1589 126 131 ALA C C 175.288 . 1 1590 126 131 ALA CA C 50.738 0.034 1 1591 126 131 ALA CB C 22.234 0.05 1 1592 126 131 ALA N N 130.248 0.014 1 1593 127 132 SER H H 8.478 0.004 1 1594 127 132 SER HA H 4.600 0.003 1 1595 127 132 SER HB2 H 3.805 0.004 2 1596 127 132 SER HB3 H 4.085 0.004 2 1597 127 132 SER HG H 8.937 . 1 1598 127 132 SER C C 174.882 . 1 1599 127 132 SER CA C 57.557 0.064 1 1600 127 132 SER CB C 64.718 0.058 1 1601 127 132 SER N N 113.898 0.027 1 1602 128 133 ARG H H 8.769 0.006 1 1603 128 133 ARG HA H 4.326 0.02 1 1604 128 133 ARG HB2 H 1.822 0.002 2 1605 128 133 ARG HB3 H 1.920 0.003 2 1606 128 133 ARG HG2 H 1.655 0.01 2 1607 128 133 ARG HG3 H 1.693 0.019 2 1608 128 133 ARG HD2 H 3.209 0.002 2 1609 128 133 ARG HD3 H 3.209 0.002 2 1610 128 133 ARG HE H 7.241 0.005 1 1611 128 133 ARG C C 177.006 0.002 1 1612 128 133 ARG CA C 57.267 0.075 1 1613 128 133 ARG CB C 30.611 0.032 1 1614 128 133 ARG CG C 27.480 0.034 1 1615 128 133 ARG CD C 43.508 0.04 1 1616 128 133 ARG N N 122.019 0.02 1 1617 128 133 ARG NE N 84.642 . 1 1618 129 134 SER H H 8.437 0.003 1 1619 129 134 SER HA H 4.466 0.01 1 1620 129 134 SER HB2 H 3.928 0.007 2 1621 129 134 SER HB3 H 3.868 0.015 2 1622 129 134 SER C C 174.994 0.002 1 1623 129 134 SER CA C 58.864 0.029 1 1624 129 134 SER CB C 63.641 0.032 1 1625 129 134 SER N N 115.832 0.026 1 1626 130 135 SER H H 8.392 0.01 1 1627 130 135 SER HA H 4.481 0.007 1 1628 130 135 SER HB2 H 3.990 0.014 2 1629 130 135 SER HB3 H 3.943 0.011 2 1630 130 135 SER C C 175.029 0.003 1 1631 130 135 SER CA C 58.905 0.07 1 1632 130 135 SER CB C 63.634 0.041 1 1633 130 135 SER N N 118.547 0.028 1 1634 131 136 VAL H H 8.064 0.004 1 1635 131 136 VAL HA H 4.138 0.002 1 1636 131 136 VAL HB H 2.117 0.003 1 1637 131 136 VAL HG1 H 0.944 0.003 2 1638 131 136 VAL HG2 H 0.942 0.01 2 1639 131 136 VAL C C 176.126 0.001 1 1640 131 136 VAL CA C 62.513 0.053 1 1641 131 136 VAL CB C 32.561 0.033 1 1642 131 136 VAL CG1 C 20.514 0.038 2 1643 131 136 VAL CG2 C 21.200 0.027 2 1644 131 136 VAL N N 121.275 0.023 1 1645 132 137 ALA H H 8.200 0.005 1 1646 132 137 ALA HA H 4.309 0.006 1 1647 132 137 ALA HB H 1.406 0.009 1 1648 132 137 ALA C C 178.271 . 1 1649 132 137 ALA CA C 52.791 0.056 1 1650 132 137 ALA CB C 19.213 0.071 1 1651 132 137 ALA N N 126.464 0.033 1 1652 133 138 GLY H H 8.219 0.004 1 1653 133 138 GLY HA2 H 3.934 0.005 2 1654 133 138 GLY HA3 H 3.934 0.005 2 1655 133 138 GLY C C 174.198 . 1 1656 133 138 GLY CA C 45.359 0.045 1 1657 133 138 GLY N N 107.877 0.033 1 1658 134 139 LYS H H 8.055 0.008 1 1659 134 139 LYS HA H 4.319 0.003 1 1660 134 139 LYS HB2 H 1.738 0.007 2 1661 134 139 LYS HB3 H 1.841 0.003 2 1662 134 139 LYS HG2 H 1.389 0.004 2 1663 134 139 LYS HG3 H 1.434 0.008 2 1664 134 139 LYS HD2 H 1.674 0.005 2 1665 134 139 LYS HD3 H 1.674 0.005 2 1666 134 139 LYS HE2 H 2.992 0.005 2 1667 134 139 LYS HE3 H 2.992 0.005 2 1668 134 139 LYS C C 176.522 . 1 1669 134 139 LYS CA C 56.247 0.06 1 1670 134 139 LYS CB C 33.116 0.021 1 1671 134 139 LYS CG C 24.710 0.027 1 1672 134 139 LYS CD C 29.065 0.005 1 1673 134 139 LYS CE C 42.123 0.066 1 1674 134 139 LYS N N 120.517 0.038 1 1675 135 140 LEU H H 8.194 0.003 1 1676 135 140 LEU HA H 4.324 0.003 1 1677 135 140 LEU HB2 H 1.549 0.014 2 1678 135 140 LEU HB3 H 1.618 0.009 2 1679 135 140 LEU HG H 1.588 0.014 1 1680 135 140 LEU HD1 H 0.874 0.003 2 1681 135 140 LEU HD2 H 0.814 0.002 2 1682 135 140 LEU C C 176.745 . 1 1683 135 140 LEU CA C 54.982 0.039 1 1684 135 140 LEU CB C 42.348 0.043 1 1685 135 140 LEU CG C 26.971 0.034 1 1686 135 140 LEU CD1 C 25.036 0.033 2 1687 135 140 LEU CD2 C 23.551 0.035 2 1688 135 140 LEU N N 122.935 0.034 1 1689 136 141 ALA H H 8.132 0.007 1 1690 136 141 ALA HA H 4.319 0.004 1 1691 136 141 ALA HB H 1.371 0.003 1 1692 136 141 ALA C C 176.395 . 1 1693 136 141 ALA CA C 52.271 0.04 1 1694 136 141 ALA CB C 19.304 0.016 1 1695 136 141 ALA N N 125.443 0.048 1 1696 137 142 LYS H H 7.807 0.005 1 1697 137 142 LYS HA H 4.124 0.004 1 1698 137 142 LYS HB2 H 1.802 0.002 2 1699 137 142 LYS HB3 H 1.697 0.004 2 1700 137 142 LYS HG2 H 1.381 0.013 2 1701 137 142 LYS HG3 H 1.381 0.012 2 1702 137 142 LYS HD2 H 1.664 0.002 1 1703 137 142 LYS HD3 H 1.664 0.002 1 1704 137 142 LYS HE2 H 2.978 0.006 2 1705 137 142 LYS HE3 H 2.976 0.007 2 1706 137 142 LYS CA C 57.634 0.08 1 1707 137 142 LYS CB C 33.779 0.028 1 1708 137 142 LYS CG C 24.712 0.03 1 1709 137 142 LYS CD C 29.119 0.046 1 1710 137 142 LYS CE C 42.072 0.074 1 1711 137 142 LYS N N 125.808 0.018 1 stop_ save_