data_17277 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a Putative Thioredoxin from Neisseria meningitidis ; _BMRB_accession_number 17277 _BMRB_flat_file_name bmr17277.str _Entry_type original _Submission_date 2010-11-03 _Accession_date 2010-11-03 _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 Harris R. . . 2 Foti R. . . 3 Seidel R. D. . 4 Bonanno J. B. . 5 Freeman J. . . 6 Bain K. T. . 7 Sauder J. M. . 8 Burley S. K. . 9 Girvin M. E. . 10 Almo S. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 861 "13C chemical shifts" 650 "15N chemical shifts" 149 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-11-15 original author . stop_ _Original_release_date 2010-11-15 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of a Putative Thioredoxin from Neisseria meningitidis' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Harris R. . . 2 Foti R. . . 3 Seidel R. D. . 4 Bonanno J. B. . 5 Freeman J. . . 6 Bain K. T. . 7 Sauder J. M. . 8 Burley S. K. . 9 Girvin M. E. . 10 Almo S. C. . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'STRUCTURAL GENOMICS' 'UNKNOWN FUNCTION' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'putative thioredoxin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'putative thioredoxin' $putative_thioredoxin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_putative_thioredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common putative_thioredoxin _Molecular_mass 17046.438 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 153 _Mol_residue_sequence ; MSLDSKTAPAFSLPDLHGKT VSNADLQGKVTLINFWFPSC PGCVSEMPKIIKTANDYKNK NFQVLAVAQPIDPIESVRQY VKDYGLPFTVMYDADKAVGQ AFGTQVYPTSVLIGKKGEIL KTYVGEPDFGKLYQEIDTAW RNSDAEGHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 LEU 4 ASP 5 SER 6 LYS 7 THR 8 ALA 9 PRO 10 ALA 11 PHE 12 SER 13 LEU 14 PRO 15 ASP 16 LEU 17 HIS 18 GLY 19 LYS 20 THR 21 VAL 22 SER 23 ASN 24 ALA 25 ASP 26 LEU 27 GLN 28 GLY 29 LYS 30 VAL 31 THR 32 LEU 33 ILE 34 ASN 35 PHE 36 TRP 37 PHE 38 PRO 39 SER 40 CYS 41 PRO 42 GLY 43 CYS 44 VAL 45 SER 46 GLU 47 MET 48 PRO 49 LYS 50 ILE 51 ILE 52 LYS 53 THR 54 ALA 55 ASN 56 ASP 57 TYR 58 LYS 59 ASN 60 LYS 61 ASN 62 PHE 63 GLN 64 VAL 65 LEU 66 ALA 67 VAL 68 ALA 69 GLN 70 PRO 71 ILE 72 ASP 73 PRO 74 ILE 75 GLU 76 SER 77 VAL 78 ARG 79 GLN 80 TYR 81 VAL 82 LYS 83 ASP 84 TYR 85 GLY 86 LEU 87 PRO 88 PHE 89 THR 90 VAL 91 MET 92 TYR 93 ASP 94 ALA 95 ASP 96 LYS 97 ALA 98 VAL 99 GLY 100 GLN 101 ALA 102 PHE 103 GLY 104 THR 105 GLN 106 VAL 107 TYR 108 PRO 109 THR 110 SER 111 VAL 112 LEU 113 ILE 114 GLY 115 LYS 116 LYS 117 GLY 118 GLU 119 ILE 120 LEU 121 LYS 122 THR 123 TYR 124 VAL 125 GLY 126 GLU 127 PRO 128 ASP 129 PHE 130 GLY 131 LYS 132 LEU 133 TYR 134 GLN 135 GLU 136 ILE 137 ASP 138 THR 139 ALA 140 TRP 141 ARG 142 ASN 143 SER 144 ASP 145 ALA 146 GLU 147 GLY 148 HIS 149 HIS 150 HIS 151 HIS 152 HIS 153 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2L5O "Solution Structure Of A Putative Thioredoxin From Neisseria Meningitidis" 100.00 153 100.00 100.00 9.17e-110 EMBL CAM07772 "putative periplasmic protein [Neisseria meningitidis Z2491]" 88.89 162 99.26 99.26 7.31e-94 EMBL CAM11090 "putative periplasmic protein [Neisseria meningitidis FAM18]" 88.89 162 100.00 100.00 6.77e-95 EMBL CAX50914 "putative ResA-like thiol-disulfide oxidoreductase [Neisseria meningitidis 8013]" 88.89 162 100.00 100.00 6.77e-95 EMBL CBA03707 "putative thioredoxin [Neisseria meningitidis alpha14]" 88.89 220 100.00 100.00 1.16e-93 EMBL CBA07256 "putative thioredoxin, partial [Neisseria meningitidis alpha153]" 75.16 138 99.13 99.13 5.59e-77 GB AAF42287 "putative thioredoxin [Neisseria meningitidis MC58]" 92.81 166 100.00 100.00 2.79e-100 GB AAW90722 "thioredoxin [Neisseria gonorrhoeae FA 1090]" 88.89 162 97.06 99.26 2.57e-92 GB ABX72465 "periplasmic protein [Neisseria meningitidis 053442]" 88.89 162 100.00 100.00 6.77e-95 GB ACF31196 "putative thioredoxin [Neisseria gonorrhoeae NCCP11945]" 88.89 162 97.79 100.00 3.37e-93 GB ADO32377 "putative thioredoxin [Neisseria meningitidis alpha710]" 88.89 220 99.26 100.00 2.03e-93 REF NP_274952 "thioredoxin [Neisseria meningitidis MC58]" 92.81 166 100.00 100.00 2.79e-100 REF WP_002214835 "thioredoxin [Neisseria meningitidis]" 88.89 162 100.00 100.00 6.77e-95 REF WP_002218071 "thioredoxin [Neisseria meningitidis]" 88.89 162 99.26 99.26 7.31e-94 REF WP_002235231 "thioredoxin [Neisseria meningitidis]" 88.89 162 98.53 98.53 1.05e-92 REF WP_002239346 "thioredoxin [Neisseria meningitidis]" 88.89 162 98.53 98.53 4.57e-93 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $putative_thioredoxin 'Neisseria meningitidis' 487 Bacteria . Neisseria meningitidis NMB1958 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $putative_thioredoxin 'recombinant technology' . Escherichia coli BL21(DE3) pET 'modified pET26' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20mM Na phosphate buffer, 100mM NaCl, pH 7.0, 1mM DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $putative_thioredoxin 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' H20 90 % 'natural abundance' D20 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20mM Na phosphate buffer, 100mM NaCl, pD6.6, 1mM DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $putative_thioredoxin 1 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' D20 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version 2.1.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label $sample_1 save_ save_15N_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _Sample_label $sample_1 save_ save_13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label $sample_2 save_ save_aromatic_13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'aromatic 13C HSQC' _Sample_label $sample_2 save_ save_13C_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _Sample_label $sample_2 save_ save_13C_aromatic_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C aromatic NOESY-HSQC' _Sample_label $sample_2 save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $sample_1 save_ save_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCOCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label $sample_1 save_ save_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCACONH_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_ _Software_label $CCPN_Analysis stop_ loop_ _Experiment_label '15N HSQC' '13C HSQC' 'aromatic 13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'putative thioredoxin' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 4 ASP H H 8.374 0.007 1 2 1 4 ASP HA H 4.614 0.002 1 3 1 4 ASP HB2 H 2.695 0.020 2 4 1 4 ASP HB3 H 2.617 0.020 2 5 1 4 ASP C C 176.202 0.006 1 6 1 4 ASP CA C 54.307 0.039 1 7 1 4 ASP CB C 41.028 0.102 1 8 1 4 ASP N N 120.664 0.069 1 9 2 5 SER H H 8.076 0.003 1 10 2 5 SER HA H 4.442 0.005 1 11 2 5 SER HB2 H 3.841 0.009 2 12 2 5 SER HB3 H 3.841 0.009 2 13 2 5 SER C C 174.121 0.029 1 14 2 5 SER CA C 58.741 0.049 1 15 2 5 SER CB C 63.837 0.018 1 16 2 5 SER N N 116.395 0.071 1 17 3 6 LYS H H 8.626 0.005 1 18 3 6 LYS HA H 4.470 0.008 1 19 3 6 LYS HB2 H 1.932 0.000 2 20 3 6 LYS HB3 H 1.783 0.009 2 21 3 6 LYS HD2 H 1.694 0.000 1 22 3 6 LYS HD3 H 1.694 0.000 1 23 3 6 LYS HE2 H 2.996 0.000 1 24 3 6 LYS HE3 H 2.996 0.000 1 25 3 6 LYS HG2 H 1.468 0.014 2 26 3 6 LYS HG3 H 1.386 0.000 2 27 3 6 LYS C C 176.088 0.010 1 28 3 6 LYS CA C 55.644 0.093 1 29 3 6 LYS CB C 33.191 0.161 1 30 3 6 LYS CD C 28.906 0.000 1 31 3 6 LYS CE C 41.943 0.000 1 32 3 6 LYS CG C 24.854 0.005 1 33 3 6 LYS N N 123.555 0.036 1 34 4 7 THR H H 8.214 0.004 1 35 4 7 THR HA H 4.315 0.005 1 36 4 7 THR HB H 3.984 0.006 1 37 4 7 THR HG2 H 1.278 0.007 1 38 4 7 THR C C 174.009 0.020 1 39 4 7 THR CA C 62.571 0.034 1 40 4 7 THR CB C 69.940 0.011 1 41 4 7 THR CG2 C 21.863 0.015 1 42 4 7 THR N N 117.371 0.049 1 43 5 8 ALA H H 8.889 0.005 1 44 5 8 ALA HA H 4.176 0.002 1 45 5 8 ALA HB H 1.474 0.005 1 46 5 8 ALA C C 173.949 0.000 1 47 5 8 ALA CA C 50.964 0.007 1 48 5 8 ALA CB C 16.678 0.026 1 49 5 8 ALA N N 128.033 0.037 1 50 6 9 PRO HA H 4.276 0.004 1 51 6 9 PRO HB2 H 2.057 0.000 2 52 6 9 PRO HB3 H 1.586 0.004 2 53 6 9 PRO HD2 H 3.248 0.002 2 54 6 9 PRO HD3 H 2.532 0.007 2 55 6 9 PRO HG2 H 1.201 0.005 2 56 6 9 PRO HG3 H 0.925 0.003 2 57 6 9 PRO C C 175.003 0.014 1 58 6 9 PRO CA C 61.708 0.015 1 59 6 9 PRO CB C 32.444 0.185 1 60 6 9 PRO CD C 50.124 0.011 1 61 6 9 PRO CG C 26.398 0.004 1 62 7 10 ALA H H 8.030 0.003 1 63 7 10 ALA HA H 4.433 0.007 1 64 7 10 ALA HB H 1.299 0.007 1 65 7 10 ALA C C 178.344 0.010 1 66 7 10 ALA CA C 52.119 0.060 1 67 7 10 ALA CB C 18.769 0.017 1 68 7 10 ALA N N 121.582 0.035 1 69 8 11 PHE H H 9.028 0.006 1 70 8 11 PHE HA H 4.851 0.005 1 71 8 11 PHE HB2 H 3.083 0.009 1 72 8 11 PHE HB3 H 3.083 0.009 1 73 8 11 PHE HD1 H 7.306 0.006 3 74 8 11 PHE HD2 H 7.306 0.006 3 75 8 11 PHE HE1 H 6.965 0.004 3 76 8 11 PHE HE2 H 6.965 0.004 3 77 8 11 PHE HZ H 6.679 0.004 1 78 8 11 PHE C C 173.308 0.016 1 79 8 11 PHE CA C 56.527 0.023 1 80 8 11 PHE CB C 42.585 0.057 1 81 8 11 PHE CD1 C 133.341 0.046 3 82 8 11 PHE CD2 C 133.341 0.046 3 83 8 11 PHE CE1 C 129.661 0.094 3 84 8 11 PHE CE2 C 129.661 0.094 3 85 8 11 PHE CZ C 127.878 0.044 1 86 8 11 PHE N N 118.535 0.044 1 87 9 12 SER H H 8.481 0.003 1 88 9 12 SER HA H 5.046 0.005 1 89 9 12 SER HB2 H 3.683 0.011 2 90 9 12 SER HB3 H 3.684 0.009 2 91 9 12 SER C C 173.491 0.021 1 92 9 12 SER CA C 57.643 0.062 1 93 9 12 SER CB C 63.196 0.056 1 94 9 12 SER N N 113.385 0.044 1 95 10 13 LEU H H 9.383 0.003 1 96 10 13 LEU HA H 5.124 0.005 1 97 10 13 LEU HB2 H 1.903 0.015 2 98 10 13 LEU HB3 H 1.903 0.015 2 99 10 13 LEU HD1 H 1.140 0.010 2 100 10 13 LEU HD2 H 1.036 0.011 2 101 10 13 LEU HG H 1.809 0.008 1 102 10 13 LEU CA C 53.995 0.015 1 103 10 13 LEU CB C 44.180 0.029 1 104 10 13 LEU CD1 C 26.124 0.015 2 105 10 13 LEU CD2 C 26.420 0.002 2 106 10 13 LEU CG C 27.544 0.000 1 107 10 13 LEU N N 129.224 0.037 1 108 11 14 PRO HA H 5.092 0.007 1 109 11 14 PRO HB2 H 2.107 0.013 1 110 11 14 PRO HB3 H 2.107 0.013 1 111 11 14 PRO HD2 H 3.926 0.005 1 112 11 14 PRO HD3 H 3.926 0.005 1 113 11 14 PRO HG2 H 2.237 0.006 2 114 11 14 PRO HG3 H 2.108 0.008 2 115 11 14 PRO C C 178.150 0.000 1 116 11 14 PRO CA C 61.854 0.010 1 117 11 14 PRO CB C 32.148 0.061 1 118 11 14 PRO CD C 50.682 0.006 1 119 11 14 PRO CG C 27.526 0.017 1 120 12 15 ASP H H 9.103 0.007 1 121 12 15 ASP HA H 5.014 0.010 1 122 12 15 ASP HB2 H 3.620 0.007 2 123 12 15 ASP HB3 H 2.665 0.008 2 124 12 15 ASP C C 179.158 0.000 1 125 12 15 ASP CA C 52.662 0.016 1 126 12 15 ASP CB C 42.079 0.027 1 127 12 15 ASP N N 121.751 0.092 1 128 13 16 LEU H H 7.821 0.005 1 129 13 16 LEU HA H 4.165 0.009 1 130 13 16 LEU HB2 H 1.594 0.011 2 131 13 16 LEU HB3 H 1.459 0.003 2 132 13 16 LEU HD1 H 1.004 0.009 2 133 13 16 LEU HD2 H 0.855 0.008 2 134 13 16 LEU HG H 1.903 0.009 1 135 13 16 LEU C C 178.050 0.000 1 136 13 16 LEU CA C 56.967 0.029 1 137 13 16 LEU CB C 41.295 0.013 1 138 13 16 LEU CD1 C 26.344 0.015 2 139 13 16 LEU CD2 C 22.145 0.015 2 140 13 16 LEU CG C 26.656 0.000 1 141 13 16 LEU N N 115.417 0.045 1 142 14 17 HIS H H 8.446 0.004 1 143 14 17 HIS HA H 4.868 0.015 1 144 14 17 HIS HB2 H 3.506 0.002 2 145 14 17 HIS HB3 H 3.369 0.007 2 146 14 17 HIS HD2 H 7.262 0.006 1 147 14 17 HIS C C 175.853 0.014 1 148 14 17 HIS CA C 55.072 0.067 1 149 14 17 HIS CB C 29.954 0.025 1 150 14 17 HIS CD2 C 120.217 0.000 1 151 14 17 HIS N N 117.109 0.051 1 152 15 18 GLY H H 8.219 0.005 1 153 15 18 GLY HA2 H 3.737 0.011 2 154 15 18 GLY HA3 H 4.408 0.013 2 155 15 18 GLY C C 173.912 0.001 1 156 15 18 GLY CA C 45.460 0.013 1 157 15 18 GLY N N 108.919 0.050 1 158 16 19 LYS H H 8.745 0.004 1 159 16 19 LYS HA H 4.476 0.007 1 160 16 19 LYS HB2 H 1.989 0.010 2 161 16 19 LYS HB3 H 1.833 0.002 2 162 16 19 LYS HD2 H 1.707 0.000 1 163 16 19 LYS HD3 H 1.707 0.000 1 164 16 19 LYS HE2 H 3.040 0.000 1 165 16 19 LYS HE3 H 3.040 0.000 1 166 16 19 LYS HG2 H 1.502 0.020 2 167 16 19 LYS HG3 H 1.462 0.020 2 168 16 19 LYS C C 176.572 0.017 1 169 16 19 LYS CA C 55.564 0.013 1 170 16 19 LYS CB C 32.919 0.137 1 171 16 19 LYS CD C 28.907 0.000 1 172 16 19 LYS CE C 41.998 0.000 1 173 16 19 LYS CG C 25.454 0.009 1 174 16 19 LYS N N 126.166 0.039 1 175 17 20 THR H H 8.783 0.003 1 176 17 20 THR HA H 3.790 0.010 1 177 17 20 THR HB H 3.965 0.005 1 178 17 20 THR HG2 H 1.059 0.005 1 179 17 20 THR C C 173.296 0.018 1 180 17 20 THR CA C 66.066 0.024 1 181 17 20 THR CB C 69.020 0.024 1 182 17 20 THR CG2 C 22.526 0.021 1 183 17 20 THR N N 123.574 0.026 1 184 18 21 VAL H H 8.958 0.005 1 185 18 21 VAL HA H 4.517 0.007 1 186 18 21 VAL HB H 2.271 0.000 1 187 18 21 VAL HG1 H 1.123 0.013 2 188 18 21 VAL HG2 H 1.136 0.003 2 189 18 21 VAL C C 173.998 0.027 1 190 18 21 VAL CA C 61.470 0.024 1 191 18 21 VAL CB C 33.382 0.183 1 192 18 21 VAL CG1 C 21.366 0.000 2 193 18 21 VAL CG2 C 21.836 0.017 2 194 18 21 VAL N N 132.916 0.042 1 195 19 22 SER H H 9.375 0.003 1 196 19 22 SER HA H 4.638 0.005 1 197 19 22 SER HB2 H 4.187 0.004 2 198 19 22 SER HB3 H 3.704 0.002 2 199 19 22 SER C C 175.403 0.002 1 200 19 22 SER CA C 57.187 0.018 1 201 19 22 SER CB C 68.234 0.019 1 202 19 22 SER N N 121.027 0.039 1 203 20 23 ASN H H 7.704 0.006 1 204 20 23 ASN HA H 3.907 0.008 1 205 20 23 ASN HB2 H 2.709 0.000 2 206 20 23 ASN HB3 H 2.398 0.001 2 207 20 23 ASN HD21 H 7.719 0.008 1 208 20 23 ASN HD22 H 7.607 0.004 1 209 20 23 ASN C C 177.593 0.020 1 210 20 23 ASN CA C 56.907 0.034 1 211 20 23 ASN CB C 37.553 0.078 1 212 20 23 ASN N N 113.393 0.062 1 213 20 23 ASN ND2 N 113.499 0.065 1 214 21 24 ALA H H 8.166 0.004 1 215 21 24 ALA HA H 4.126 0.007 1 216 21 24 ALA HB H 1.340 0.005 1 217 21 24 ALA C C 180.192 0.008 1 218 21 24 ALA CA C 55.342 0.027 1 219 21 24 ALA CB C 18.065 0.049 1 220 21 24 ALA N N 123.152 0.034 1 221 22 25 ASP H H 7.963 0.004 1 222 22 25 ASP HA H 4.497 0.004 1 223 22 25 ASP HB2 H 2.885 0.006 1 224 22 25 ASP HB3 H 2.885 0.006 1 225 22 25 ASP C C 176.386 0.037 1 226 22 25 ASP CA C 56.585 0.049 1 227 22 25 ASP CB C 41.203 0.025 1 228 22 25 ASP N N 115.519 0.023 1 229 23 26 LEU H H 7.694 0.004 1 230 23 26 LEU HA H 3.924 0.004 1 231 23 26 LEU HB2 H 2.021 0.006 2 232 23 26 LEU HB3 H 1.928 0.006 2 233 23 26 LEU HD1 H 0.904 0.007 2 234 23 26 LEU HD2 H 1.264 0.009 2 235 23 26 LEU HG H 1.933 0.013 1 236 23 26 LEU C C 178.216 0.027 1 237 23 26 LEU CA C 54.999 0.023 1 238 23 26 LEU CB C 41.177 0.022 1 239 23 26 LEU CD1 C 22.648 0.019 2 240 23 26 LEU CD2 C 26.039 0.024 2 241 23 26 LEU CG C 26.985 0.000 1 242 23 26 LEU N N 115.303 0.042 1 243 24 27 GLN H H 6.788 0.003 1 244 24 27 GLN HA H 3.933 0.009 1 245 24 27 GLN HB2 H 2.201 0.014 2 246 24 27 GLN HB3 H 2.035 0.000 2 247 24 27 GLN HE21 H 7.322 0.002 1 248 24 27 GLN HE22 H 6.519 0.004 1 249 24 27 GLN HG2 H 2.523 0.006 2 250 24 27 GLN HG3 H 2.456 0.002 2 251 24 27 GLN C C 177.787 0.036 1 252 24 27 GLN CA C 56.864 0.028 1 253 24 27 GLN CB C 28.143 0.132 1 254 24 27 GLN CG C 33.355 0.002 1 255 24 27 GLN N N 114.218 0.031 1 256 24 27 GLN NE2 N 111.072 0.031 1 257 25 28 GLY H H 9.923 0.007 1 258 25 28 GLY HA2 H 4.319 0.003 2 259 25 28 GLY HA3 H 3.835 0.005 2 260 25 28 GLY C C 173.022 0.000 1 261 25 28 GLY CA C 45.664 0.022 1 262 25 28 GLY N N 112.172 0.049 1 263 26 29 LYS H H 7.521 0.003 1 264 26 29 LYS HA H 4.934 0.006 1 265 26 29 LYS HB2 H 1.599 0.008 2 266 26 29 LYS HB3 H 1.296 0.017 2 267 26 29 LYS HD2 H 1.417 0.020 2 268 26 29 LYS HD3 H 1.417 0.020 2 269 26 29 LYS HE2 H 2.922 0.000 1 270 26 29 LYS HE3 H 2.922 0.000 1 271 26 29 LYS HG2 H 1.244 0.010 1 272 26 29 LYS HG3 H 1.244 0.010 1 273 26 29 LYS C C 173.351 0.000 1 274 26 29 LYS CA C 54.253 0.028 1 275 26 29 LYS CB C 36.141 0.029 1 276 26 29 LYS CD C 29.186 0.011 1 277 26 29 LYS CE C 42.241 0.000 1 278 26 29 LYS CG C 24.857 0.001 1 279 26 29 LYS N N 119.820 0.039 1 280 27 30 VAL H H 7.925 0.005 1 281 27 30 VAL HA H 4.772 0.009 1 282 27 30 VAL HB H 2.212 0.010 1 283 27 30 VAL HG1 H 1.114 0.012 2 284 27 30 VAL HG2 H 1.099 0.008 2 285 27 30 VAL C C 175.132 0.000 1 286 27 30 VAL CA C 62.047 0.020 1 287 27 30 VAL CB C 33.207 0.060 1 288 27 30 VAL CG1 C 22.454 0.000 2 289 27 30 VAL CG2 C 22.359 0.000 2 290 27 30 VAL N N 117.554 0.035 1 291 28 31 THR H H 9.155 0.007 1 292 28 31 THR HA H 5.134 0.008 1 293 28 31 THR HB H 3.758 0.006 1 294 28 31 THR HG2 H 0.852 0.007 1 295 28 31 THR C C 172.888 0.033 1 296 28 31 THR CA C 60.815 0.018 1 297 28 31 THR CB C 71.191 0.030 1 298 28 31 THR CG2 C 21.346 0.015 1 299 28 31 THR N N 122.246 0.067 1 300 29 32 LEU H H 8.486 0.006 1 301 29 32 LEU HA H 5.250 0.009 1 302 29 32 LEU HB2 H 2.001 0.012 2 303 29 32 LEU HB3 H 1.314 0.008 2 304 29 32 LEU HD1 H 0.900 0.008 2 305 29 32 LEU HD2 H 0.928 0.007 2 306 29 32 LEU HG H 1.315 0.004 1 307 29 32 LEU C C 174.558 0.047 1 308 29 32 LEU CA C 52.961 0.060 1 309 29 32 LEU CB C 46.213 0.101 1 310 29 32 LEU CD1 C 26.042 0.018 2 311 29 32 LEU CD2 C 24.923 0.030 2 312 29 32 LEU CG C 27.861 0.014 1 313 29 32 LEU N N 128.117 0.068 1 314 30 33 ILE H H 9.473 0.004 1 315 30 33 ILE HA H 4.885 0.006 1 316 30 33 ILE HB H 1.407 0.005 1 317 30 33 ILE HD1 H 0.278 0.006 1 318 30 33 ILE HG12 H 1.467 0.006 2 319 30 33 ILE HG13 H 0.479 0.005 2 320 30 33 ILE HG2 H -0.215 0.007 1 321 30 33 ILE C C 174.677 0.000 1 322 30 33 ILE CA C 60.235 0.061 1 323 30 33 ILE CB C 37.735 0.030 1 324 30 33 ILE CD1 C 13.753 0.011 1 325 30 33 ILE CG1 C 28.003 0.018 1 326 30 33 ILE CG2 C 17.810 0.021 1 327 30 33 ILE N N 127.393 0.028 1 328 31 34 ASN H H 8.548 0.006 1 329 31 34 ASN HA H 5.304 0.010 1 330 31 34 ASN HB2 H 2.037 0.008 1 331 31 34 ASN HB3 H 2.035 0.008 1 332 31 34 ASN HD21 H 7.103 0.009 1 333 31 34 ASN HD22 H 7.103 0.009 1 334 31 34 ASN C C 172.858 0.012 1 335 31 34 ASN CA C 52.508 0.010 1 336 31 34 ASN CB C 44.621 0.034 1 337 31 34 ASN N N 127.545 0.045 1 338 31 34 ASN ND2 N 107.485 0.021 1 339 32 35 PHE H H 9.744 0.007 1 340 32 35 PHE HA H 5.536 0.009 1 341 32 35 PHE HB2 H 3.535 0.006 2 342 32 35 PHE HB3 H 3.044 0.008 2 343 32 35 PHE HD1 H 7.203 0.009 3 344 32 35 PHE HD2 H 7.203 0.009 3 345 32 35 PHE HE1 H 6.611 0.006 3 346 32 35 PHE HE2 H 6.611 0.006 3 347 32 35 PHE HZ H 6.113 0.000 1 348 32 35 PHE C C 174.239 0.000 1 349 32 35 PHE CA C 58.048 0.035 1 350 32 35 PHE CB C 40.405 0.038 1 351 32 35 PHE CD1 C 132.464 0.083 3 352 32 35 PHE CD2 C 132.464 0.083 3 353 32 35 PHE CE1 C 130.054 0.120 3 354 32 35 PHE CE2 C 130.054 0.120 3 355 32 35 PHE CZ C 129.449 0.000 1 356 32 35 PHE N N 126.807 0.037 1 357 33 36 TRP H H 8.106 0.003 1 358 33 36 TRP HA H 4.960 0.007 1 359 33 36 TRP HB2 H 3.584 0.013 2 360 33 36 TRP HB3 H 3.195 0.011 2 361 33 36 TRP HD1 H 7.133 0.007 1 362 33 36 TRP HE1 H 7.859 0.008 1 363 33 36 TRP HE3 H 7.032 0.008 1 364 33 36 TRP HH2 H 6.824 0.007 1 365 33 36 TRP HZ2 H 7.153 0.006 1 366 33 36 TRP HZ3 H 5.288 0.001 1 367 33 36 TRP C C 173.932 0.003 1 368 33 36 TRP CA C 54.746 0.012 1 369 33 36 TRP CB C 32.613 0.024 1 370 33 36 TRP CD1 C 126.495 0.045 1 371 33 36 TRP CE3 C 120.985 0.000 1 372 33 36 TRP CH2 C 123.282 0.052 1 373 33 36 TRP CZ2 C 113.143 0.036 1 374 33 36 TRP CZ3 C 122.126 0.000 1 375 33 36 TRP N N 119.767 0.029 1 376 33 36 TRP NE1 N 124.707 0.015 1 377 34 37 PHE H H 6.746 0.009 1 378 34 37 PHE HA H 3.327 0.007 1 379 34 37 PHE HB2 H 3.398 0.009 2 380 34 37 PHE HB3 H 3.237 0.016 2 381 34 37 PHE HE1 H 7.159 0.010 3 382 34 37 PHE HE2 H 7.159 0.010 3 383 34 37 PHE HZ H 7.466 0.014 1 384 34 37 PHE CA C 57.369 0.024 1 385 34 37 PHE CB C 35.585 0.032 1 386 34 37 PHE CE1 C 131.646 0.000 3 387 34 37 PHE CE2 C 131.646 0.000 3 388 34 37 PHE CZ C 129.845 0.000 1 389 34 37 PHE N N 111.665 0.048 1 390 35 38 PRO HA H 3.891 0.006 1 391 35 38 PRO HB2 H 2.444 0.007 2 392 35 38 PRO HB3 H 2.065 0.013 2 393 35 38 PRO HD2 H 4.210 0.006 2 394 35 38 PRO HD3 H 2.364 0.009 2 395 35 38 PRO HG2 H 1.817 0.000 2 396 35 38 PRO HG3 H 1.667 0.008 2 397 35 38 PRO C C 177.951 0.000 1 398 35 38 PRO CA C 66.954 0.019 1 399 35 38 PRO CB C 32.407 0.017 1 400 35 38 PRO CD C 50.174 0.012 1 401 35 38 PRO CG C 27.302 0.004 1 402 36 39 SER H H 9.721 0.006 1 403 36 39 SER HA H 4.485 0.007 1 404 36 39 SER HB2 H 4.285 0.002 2 405 36 39 SER HB3 H 4.056 0.003 2 406 36 39 SER C C 173.967 0.000 1 407 36 39 SER CA C 58.554 0.029 1 408 36 39 SER CB C 62.133 0.115 1 409 36 39 SER N N 113.261 0.050 1 410 37 40 CYS H H 7.421 0.005 1 411 37 40 CYS HA H 3.895 0.005 1 412 37 40 CYS HB2 H 2.614 0.004 2 413 37 40 CYS HB3 H 0.296 0.009 2 414 37 40 CYS C C 175.673 0.000 1 415 37 40 CYS CA C 57.592 0.013 1 416 37 40 CYS CB C 26.391 0.019 1 417 37 40 CYS N N 127.377 0.025 1 418 38 41 PRO HA H 4.429 0.004 1 419 38 41 PRO HB2 H 2.554 0.004 2 420 38 41 PRO HB3 H 2.115 0.004 2 421 38 41 PRO HD2 H 4.503 0.003 2 422 38 41 PRO HD3 H 4.039 0.004 2 423 38 41 PRO HG2 H 2.339 0.003 2 424 38 41 PRO HG3 H 2.176 0.007 2 425 38 41 PRO C C 179.834 0.000 1 426 38 41 PRO CA C 65.940 0.011 1 427 38 41 PRO CB C 32.224 0.015 1 428 38 41 PRO CD C 51.673 0.007 1 429 38 41 PRO CG C 27.860 0.003 1 430 39 42 GLY H H 8.558 0.007 1 431 39 42 GLY HA2 H 3.834 0.008 2 432 39 42 GLY HA3 H 4.184 0.003 2 433 39 42 GLY C C 175.575 0.006 1 434 39 42 GLY CA C 46.327 0.020 1 435 39 42 GLY N N 105.969 0.056 1 436 40 43 CYS H H 7.859 0.008 1 437 40 43 CYS HA H 4.207 0.006 1 438 40 43 CYS HB2 H 3.367 0.004 2 439 40 43 CYS HB3 H 2.869 0.007 2 440 40 43 CYS C C 175.185 0.006 1 441 40 43 CYS CA C 63.360 0.047 1 442 40 43 CYS CB C 27.495 0.018 1 443 40 43 CYS N N 118.730 0.039 1 444 41 44 VAL H H 7.368 0.003 1 445 41 44 VAL HA H 3.735 0.007 1 446 41 44 VAL HB H 2.164 0.005 1 447 41 44 VAL HG1 H 1.001 0.005 2 448 41 44 VAL HG2 H 1.178 0.005 2 449 41 44 VAL C C 178.361 0.000 1 450 41 44 VAL CA C 66.235 0.026 1 451 41 44 VAL CB C 31.523 0.017 1 452 41 44 VAL CG1 C 20.859 0.011 2 453 41 44 VAL CG2 C 22.675 0.013 2 454 41 44 VAL N N 118.695 0.031 1 455 42 45 SER H H 7.718 0.003 1 456 42 45 SER HA H 4.436 0.005 1 457 42 45 SER HB2 H 3.923 0.008 2 458 42 45 SER HB3 H 3.924 0.008 2 459 42 45 SER C C 177.059 0.000 1 460 42 45 SER CA C 59.008 0.057 1 461 42 45 SER CB C 63.104 0.014 1 462 42 45 SER N N 109.267 0.031 1 463 43 46 GLU H H 7.495 0.003 1 464 43 46 GLU HA H 3.963 0.010 1 465 43 46 GLU HB2 H 2.232 0.017 2 466 43 46 GLU HB3 H 2.145 0.007 2 467 43 46 GLU HG2 H 2.319 0.006 2 468 43 46 GLU HG3 H 2.157 0.009 2 469 43 46 GLU C C 178.293 0.013 1 470 43 46 GLU CA C 60.341 0.021 1 471 43 46 GLU CB C 33.060 0.014 1 472 43 46 GLU CG C 39.158 0.001 1 473 43 46 GLU N N 120.236 0.033 1 474 44 47 MET H H 8.822 0.003 1 475 44 47 MET HA H 4.642 0.005 1 476 44 47 MET HB2 H 2.272 0.008 2 477 44 47 MET HB3 H 2.164 0.007 2 478 44 47 MET HE H 1.110 0.006 1 479 44 47 MET HG2 H 2.766 0.006 2 480 44 47 MET HG3 H 2.421 0.005 2 481 44 47 MET C C 175.766 0.000 1 482 44 47 MET CA C 59.439 0.011 1 483 44 47 MET CB C 28.133 0.023 1 484 44 47 MET CE C 15.495 0.012 1 485 44 47 MET CG C 32.531 0.020 1 486 44 47 MET N N 119.929 0.027 1 487 45 48 PRO HA H 4.240 0.008 1 488 45 48 PRO HB2 H 2.420 0.008 2 489 45 48 PRO HB3 H 1.713 0.003 2 490 45 48 PRO HD2 H 3.698 0.007 2 491 45 48 PRO HD3 H 3.448 0.006 2 492 45 48 PRO HG2 H 2.187 0.004 2 493 45 48 PRO HG3 H 1.980 0.006 2 494 45 48 PRO C C 179.770 0.000 1 495 45 48 PRO CA C 66.399 0.013 1 496 45 48 PRO CB C 31.575 0.016 1 497 45 48 PRO CD C 50.594 0.008 1 498 45 48 PRO CG C 28.798 0.001 1 499 46 49 LYS H H 7.130 0.003 1 500 46 49 LYS HA H 3.845 0.007 1 501 46 49 LYS HB2 H 1.419 0.009 2 502 46 49 LYS HB3 H 0.102 0.004 2 503 46 49 LYS HD2 H 1.420 0.005 1 504 46 49 LYS HD3 H 1.420 0.005 1 505 46 49 LYS HE2 H 2.884 0.006 1 506 46 49 LYS HE3 H 2.884 0.006 1 507 46 49 LYS HG2 H 1.421 0.010 2 508 46 49 LYS HG3 H 0.988 0.009 2 509 46 49 LYS C C 179.974 0.026 1 510 46 49 LYS CA C 58.848 0.024 1 511 46 49 LYS CB C 31.496 0.027 1 512 46 49 LYS CD C 30.404 0.031 1 513 46 49 LYS CE C 42.156 0.004 1 514 46 49 LYS CG C 25.819 0.012 1 515 46 49 LYS N N 116.261 0.051 1 516 47 50 ILE H H 8.251 0.006 1 517 47 50 ILE HA H 3.680 0.006 1 518 47 50 ILE HB H 2.448 0.000 1 519 47 50 ILE HD1 H 0.750 0.004 1 520 47 50 ILE HG12 H 1.807 0.009 2 521 47 50 ILE HG13 H 1.218 0.012 2 522 47 50 ILE HG2 H 0.640 0.006 1 523 47 50 ILE C C 178.137 0.000 1 524 47 50 ILE CA C 65.473 0.027 1 525 47 50 ILE CB C 36.021 0.220 1 526 47 50 ILE CD1 C 11.230 0.016 1 527 47 50 ILE CG1 C 28.764 0.007 1 528 47 50 ILE CG2 C 18.763 0.014 1 529 47 50 ILE N N 126.664 0.044 1 530 48 51 ILE H H 8.650 0.006 1 531 48 51 ILE HA H 3.692 0.009 1 532 48 51 ILE HB H 1.910 0.006 1 533 48 51 ILE HD1 H 0.874 0.008 1 534 48 51 ILE HG12 H 0.704 0.013 2 535 48 51 ILE HG13 H 1.989 0.012 2 536 48 51 ILE HG2 H 0.930 0.005 1 537 48 51 ILE C C 177.497 0.016 1 538 48 51 ILE CA C 67.155 0.032 1 539 48 51 ILE CB C 38.736 0.233 1 540 48 51 ILE CD1 C 14.498 0.015 1 541 48 51 ILE CG1 C 30.132 0.001 1 542 48 51 ILE CG2 C 17.198 0.014 1 543 48 51 ILE N N 121.084 0.046 1 544 49 52 LYS H H 7.671 0.004 1 545 49 52 LYS HA H 4.122 0.004 1 546 49 52 LYS HB2 H 1.962 0.012 1 547 49 52 LYS HB3 H 1.962 0.012 1 548 49 52 LYS HD2 H 1.747 0.014 1 549 49 52 LYS HD3 H 1.747 0.014 1 550 49 52 LYS HE2 H 3.003 0.000 1 551 49 52 LYS HE3 H 3.003 0.000 1 552 49 52 LYS HG2 H 1.507 0.000 1 553 49 52 LYS HG3 H 1.507 0.000 1 554 49 52 LYS C C 177.746 0.002 1 555 49 52 LYS CA C 59.956 0.013 1 556 49 52 LYS CB C 32.529 0.202 1 557 49 52 LYS CD C 28.991 0.000 1 558 49 52 LYS CE C 41.943 0.000 1 559 49 52 LYS CG C 24.851 0.000 1 560 49 52 LYS N N 118.879 0.030 1 561 50 53 THR H H 7.846 0.004 1 562 50 53 THR HA H 4.311 0.005 1 563 50 53 THR HB H 4.571 0.007 1 564 50 53 THR HG2 H 0.964 0.008 1 565 50 53 THR C C 176.101 0.023 1 566 50 53 THR CA C 67.765 0.021 1 567 50 53 THR CB C 68.945 0.045 1 568 50 53 THR CG2 C 21.857 0.025 1 569 50 53 THR N N 117.230 0.066 1 570 51 54 ALA H H 8.449 0.006 1 571 51 54 ALA HA H 4.213 0.012 1 572 51 54 ALA HB H 1.826 0.008 1 573 51 54 ALA C C 180.339 0.013 1 574 51 54 ALA CA C 55.437 0.029 1 575 51 54 ALA CB C 18.065 0.032 1 576 51 54 ALA N N 121.718 0.062 1 577 52 55 ASN H H 8.267 0.006 1 578 52 55 ASN HA H 4.589 0.005 1 579 52 55 ASN HB2 H 2.977 0.000 2 580 52 55 ASN HB3 H 2.922 0.000 2 581 52 55 ASN HD21 H 7.587 0.003 1 582 52 55 ASN HD22 H 6.989 0.006 1 583 52 55 ASN C C 178.318 0.000 1 584 52 55 ASN CA C 56.129 0.122 1 585 52 55 ASN CB C 38.600 0.121 1 586 52 55 ASN N N 116.204 0.019 1 587 52 55 ASN ND2 N 112.761 0.012 1 588 53 56 ASP H H 9.263 0.006 1 589 53 56 ASP HA H 4.388 0.004 1 590 53 56 ASP HB2 H 2.775 0.005 2 591 53 56 ASP HB3 H 2.254 0.004 2 592 53 56 ASP C C 178.256 0.000 1 593 53 56 ASP CA C 57.051 0.081 1 594 53 56 ASP CB C 39.596 0.022 1 595 53 56 ASP N N 122.500 0.063 1 596 54 57 TYR H H 7.828 0.004 1 597 54 57 TYR HA H 4.184 0.007 1 598 54 57 TYR HB2 H 3.079 0.007 2 599 54 57 TYR HB3 H 2.347 0.004 2 600 54 57 TYR HD1 H 6.728 0.007 3 601 54 57 TYR HD2 H 6.728 0.007 3 602 54 57 TYR HE1 H 5.785 0.007 3 603 54 57 TYR HE2 H 5.785 0.007 3 604 54 57 TYR C C 175.844 0.025 1 605 54 57 TYR CA C 59.195 0.069 1 606 54 57 TYR CB C 37.529 0.033 1 607 54 57 TYR CD1 C 132.616 0.060 3 608 54 57 TYR CD2 C 132.616 0.060 3 609 54 57 TYR CE1 C 117.823 0.069 3 610 54 57 TYR CE2 C 117.823 0.069 3 611 54 57 TYR N N 116.497 0.046 1 612 55 58 LYS H H 7.194 0.005 1 613 55 58 LYS HA H 4.326 0.004 1 614 55 58 LYS HB2 H 2.245 0.004 2 615 55 58 LYS HB3 H 2.018 0.007 2 616 55 58 LYS HD2 H 1.850 0.009 1 617 55 58 LYS HD3 H 1.851 0.009 1 618 55 58 LYS HE2 H 3.104 0.001 1 619 55 58 LYS HE3 H 3.104 0.001 1 620 55 58 LYS HG2 H 1.609 0.006 2 621 55 58 LYS HG3 H 1.531 0.003 2 622 55 58 LYS C C 177.184 0.015 1 623 55 58 LYS CA C 59.374 0.029 1 624 55 58 LYS CB C 32.517 0.121 1 625 55 58 LYS CD C 29.467 0.000 1 626 55 58 LYS CE C 41.993 0.000 1 627 55 58 LYS CG C 24.091 0.009 1 628 55 58 LYS N N 122.025 0.044 1 629 56 59 ASN H H 8.664 0.006 1 630 56 59 ASN HA H 4.946 0.006 1 631 56 59 ASN HB2 H 3.007 0.000 2 632 56 59 ASN HB3 H 2.798 0.008 2 633 56 59 ASN HD21 H 7.601 0.007 1 634 56 59 ASN HD22 H 6.946 0.002 1 635 56 59 ASN C C 175.027 0.000 1 636 56 59 ASN CA C 53.433 0.018 1 637 56 59 ASN CB C 37.992 0.029 1 638 56 59 ASN N N 115.766 0.048 1 639 56 59 ASN ND2 N 112.770 0.029 1 640 57 60 LYS H H 7.770 0.003 1 641 57 60 LYS HA H 4.184 0.006 1 642 57 60 LYS HB2 H 1.433 0.016 1 643 57 60 LYS HB3 H 1.433 0.016 1 644 57 60 LYS HD2 H 1.041 0.005 1 645 57 60 LYS HD3 H 1.041 0.005 1 646 57 60 LYS HE2 H 2.487 0.007 1 647 57 60 LYS HE3 H 2.487 0.007 1 648 57 60 LYS HG2 H 0.990 0.009 2 649 57 60 LYS HG3 H 0.463 0.004 2 650 57 60 LYS C C 174.790 0.019 1 651 57 60 LYS CA C 55.185 0.014 1 652 57 60 LYS CB C 33.402 0.108 1 653 57 60 LYS CD C 29.604 0.016 1 654 57 60 LYS CE C 41.894 0.010 1 655 57 60 LYS CG C 25.231 0.013 1 656 57 60 LYS N N 120.391 0.073 1 657 58 61 ASN H H 8.344 0.004 1 658 58 61 ASN HA H 4.600 0.005 1 659 58 61 ASN HB2 H 2.830 0.008 2 660 58 61 ASN HB3 H 3.279 0.003 2 661 58 61 ASN HD21 H 7.584 0.001 1 662 58 61 ASN HD22 H 7.281 0.001 1 663 58 61 ASN C C 172.650 0.000 1 664 58 61 ASN CA C 53.816 0.027 1 665 58 61 ASN CB C 37.182 0.015 1 666 58 61 ASN N N 115.634 0.044 1 667 58 61 ASN ND2 N 112.120 0.093 1 668 59 62 PHE H H 7.514 0.004 1 669 59 62 PHE HA H 6.002 0.007 1 670 59 62 PHE HB2 H 2.821 0.015 1 671 59 62 PHE HB3 H 2.821 0.015 1 672 59 62 PHE HD1 H 6.913 0.008 3 673 59 62 PHE HD2 H 6.913 0.008 3 674 59 62 PHE HE1 H 6.728 0.006 3 675 59 62 PHE HE2 H 6.728 0.006 3 676 59 62 PHE HZ H 7.369 0.010 1 677 59 62 PHE C C 174.569 0.032 1 678 59 62 PHE CA C 55.504 0.027 1 679 59 62 PHE CB C 43.527 0.032 1 680 59 62 PHE CD1 C 132.212 0.050 3 681 59 62 PHE CD2 C 132.212 0.050 3 682 59 62 PHE CE1 C 130.368 0.052 3 683 59 62 PHE CE2 C 130.368 0.052 3 684 59 62 PHE CZ C 131.607 0.000 1 685 59 62 PHE N N 117.668 0.064 1 686 60 63 GLN H H 8.062 0.007 1 687 60 63 GLN HA H 4.734 0.013 1 688 60 63 GLN HB2 H 1.821 0.000 1 689 60 63 GLN HB3 H 1.821 0.000 1 690 60 63 GLN HE21 H 8.067 0.002 1 691 60 63 GLN HE22 H 6.486 0.003 1 692 60 63 GLN HG2 H 2.165 0.005 2 693 60 63 GLN HG3 H 1.921 0.009 2 694 60 63 GLN C C 171.723 0.017 1 695 60 63 GLN CA C 52.832 0.032 1 696 60 63 GLN CB C 31.058 0.141 1 697 60 63 GLN CG C 32.012 0.007 1 698 60 63 GLN N N 125.610 0.040 1 699 60 63 GLN NE2 N 110.370 0.031 1 700 61 64 VAL H H 8.287 0.008 1 701 61 64 VAL HA H 4.665 0.006 1 702 61 64 VAL HB H 1.198 0.009 1 703 61 64 VAL HG1 H 0.732 0.006 2 704 61 64 VAL HG2 H -0.279 0.006 2 705 61 64 VAL C C 175.299 0.007 1 706 61 64 VAL CA C 59.963 0.015 1 707 61 64 VAL CB C 34.009 0.042 1 708 61 64 VAL CG1 C 22.496 0.018 2 709 61 64 VAL CG2 C 18.874 0.014 2 710 61 64 VAL N N 121.217 0.061 1 711 62 65 LEU H H 8.269 0.004 1 712 62 65 LEU HA H 4.677 0.006 1 713 62 65 LEU HB2 H 1.451 0.008 2 714 62 65 LEU HB3 H 0.886 0.008 2 715 62 65 LEU HD1 H 0.827 0.009 2 716 62 65 LEU HD2 H 0.618 0.004 2 717 62 65 LEU HG H 1.259 0.007 1 718 62 65 LEU C C 173.897 0.038 1 719 62 65 LEU CA C 53.140 0.009 1 720 62 65 LEU CB C 43.449 0.029 1 721 62 65 LEU CD1 C 22.576 0.055 2 722 62 65 LEU CD2 C 25.254 0.022 2 723 62 65 LEU CG C 26.933 0.000 1 724 62 65 LEU N N 124.567 0.049 1 725 63 66 ALA H H 8.867 0.004 1 726 63 66 ALA HA H 5.147 0.010 1 727 63 66 ALA HB H 1.235 0.005 1 728 63 66 ALA C C 175.917 0.016 1 729 63 66 ALA CA C 50.535 0.019 1 730 63 66 ALA CB C 19.433 0.037 1 731 63 66 ALA N N 128.254 0.030 1 732 64 67 VAL H H 9.095 0.004 1 733 64 67 VAL HA H 4.332 0.006 1 734 64 67 VAL HB H 1.495 0.007 1 735 64 67 VAL HG1 H 0.631 0.005 2 736 64 67 VAL HG2 H 0.272 0.005 2 737 64 67 VAL C C 174.333 0.034 1 738 64 67 VAL CA C 62.390 0.014 1 739 64 67 VAL CB C 30.960 0.049 1 740 64 67 VAL CG1 C 22.983 0.025 2 741 64 67 VAL CG2 C 20.359 0.026 2 742 64 67 VAL N N 129.219 0.048 1 743 65 68 ALA H H 9.289 0.006 1 744 65 68 ALA HA H 3.997 0.008 1 745 65 68 ALA HB H 0.947 0.008 1 746 65 68 ALA C C 176.890 0.018 1 747 65 68 ALA CA C 50.125 0.033 1 748 65 68 ALA CB C 19.525 0.030 1 749 65 68 ALA N N 132.143 0.037 1 750 66 69 GLN H H 8.573 0.005 1 751 66 69 GLN HA H 4.266 0.011 1 752 66 69 GLN HB2 H 1.693 0.007 2 753 66 69 GLN HB3 H 1.234 0.013 2 754 66 69 GLN HE21 H 9.278 0.007 1 755 66 69 GLN HE22 H 5.624 0.009 1 756 66 69 GLN HG2 H 2.091 0.008 2 757 66 69 GLN HG3 H 1.402 0.007 2 758 66 69 GLN C C 175.502 0.000 1 759 66 69 GLN CA C 51.299 0.018 1 760 66 69 GLN CB C 29.186 0.055 1 761 66 69 GLN CG C 34.447 0.012 1 762 66 69 GLN N N 120.845 0.023 1 763 66 69 GLN NE2 N 114.803 0.031 1 764 67 70 PRO HA H 4.331 0.008 1 765 67 70 PRO HB2 H 0.990 0.002 2 766 67 70 PRO HB3 H 2.388 0.000 2 767 67 70 PRO HD2 H 3.452 0.005 2 768 67 70 PRO HD3 H 3.072 0.003 2 769 67 70 PRO HG2 H 1.953 0.005 2 770 67 70 PRO HG3 H 1.445 0.009 2 771 67 70 PRO C C 175.198 0.000 1 772 67 70 PRO CA C 64.569 0.045 1 773 67 70 PRO CB C 29.018 0.029 1 774 67 70 PRO CD C 49.586 0.010 1 775 67 70 PRO CG C 27.571 0.001 1 776 68 71 ILE H H 6.901 0.005 1 777 68 71 ILE HA H 3.476 0.004 1 778 68 71 ILE HB H 0.412 0.007 1 779 68 71 ILE HD1 H 0.098 0.007 1 780 68 71 ILE HG12 H 0.359 0.002 2 781 68 71 ILE HG13 H 0.194 0.006 2 782 68 71 ILE HG2 H 0.421 0.009 1 783 68 71 ILE C C 175.945 0.000 1 784 68 71 ILE CA C 62.170 0.016 1 785 68 71 ILE CB C 38.342 0.093 1 786 68 71 ILE CD1 C 10.958 0.013 1 787 68 71 ILE CG1 C 28.085 0.010 1 788 68 71 ILE CG2 C 17.617 0.017 1 789 68 71 ILE N N 124.727 0.029 1 790 69 72 ASP H H 6.860 0.009 1 791 69 72 ASP HA H 5.210 0.008 1 792 69 72 ASP HB2 H 2.751 0.009 2 793 69 72 ASP HB3 H 2.250 0.006 2 794 69 72 ASP C C 173.931 0.000 1 795 69 72 ASP CA C 51.133 0.015 1 796 69 72 ASP CB C 42.225 0.020 1 797 69 72 ASP N N 115.205 0.036 1 798 70 73 PRO HA H 4.652 0.005 1 799 70 73 PRO HB2 H 2.530 0.006 2 800 70 73 PRO HB3 H 2.234 0.009 2 801 70 73 PRO HD2 H 3.996 0.005 2 802 70 73 PRO HD3 H 3.796 0.005 2 803 70 73 PRO HG2 H 2.206 0.007 2 804 70 73 PRO HG3 H 2.092 0.005 2 805 70 73 PRO C C 177.609 0.027 1 806 70 73 PRO CA C 62.410 0.013 1 807 70 73 PRO CB C 32.987 0.020 1 808 70 73 PRO CD C 50.807 0.005 1 809 70 73 PRO CG C 27.655 0.001 1 810 71 74 ILE H H 8.971 0.005 1 811 71 74 ILE HA H 3.214 0.006 1 812 71 74 ILE HB H 0.625 0.006 1 813 71 74 ILE HD1 H 0.614 0.007 1 814 71 74 ILE HG12 H 0.917 0.004 2 815 71 74 ILE HG13 H 0.652 0.009 2 816 71 74 ILE HG2 H 0.757 0.005 1 817 71 74 ILE C C 176.797 0.008 1 818 71 74 ILE CA C 65.069 0.020 1 819 71 74 ILE CB C 37.354 0.032 1 820 71 74 ILE CD1 C 13.723 0.005 1 821 71 74 ILE CG1 C 30.102 0.008 1 822 71 74 ILE CG2 C 16.188 0.026 1 823 71 74 ILE N N 124.509 0.040 1 824 72 75 GLU H H 9.293 0.005 1 825 72 75 GLU HA H 3.977 0.006 1 826 72 75 GLU HB2 H 2.040 0.009 1 827 72 75 GLU HB3 H 2.040 0.009 1 828 72 75 GLU HG2 H 2.521 0.005 2 829 72 75 GLU HG3 H 2.317 0.001 2 830 72 75 GLU C C 179.669 0.001 1 831 72 75 GLU CA C 60.925 0.024 1 832 72 75 GLU CB C 28.307 0.160 1 833 72 75 GLU CG C 36.709 0.014 1 834 72 75 GLU N N 122.236 0.053 1 835 73 76 SER H H 7.398 0.007 1 836 73 76 SER HA H 4.498 0.003 1 837 73 76 SER HB2 H 4.101 0.016 2 838 73 76 SER HB3 H 4.048 0.012 2 839 73 76 SER C C 177.351 0.000 1 840 73 76 SER CA C 61.063 0.051 1 841 73 76 SER CB C 62.615 0.014 1 842 73 76 SER N N 114.807 0.025 1 843 74 77 VAL H H 7.440 0.005 1 844 74 77 VAL HA H 3.693 0.010 1 845 74 77 VAL HB H 2.383 0.010 1 846 74 77 VAL HG1 H 1.068 0.009 2 847 74 77 VAL HG2 H 0.811 0.005 2 848 74 77 VAL C C 177.096 0.023 1 849 74 77 VAL CA C 67.049 0.028 1 850 74 77 VAL CB C 31.299 0.046 1 851 74 77 VAL CG1 C 21.984 0.066 2 852 74 77 VAL CG2 C 23.546 0.021 2 853 74 77 VAL N N 123.869 0.069 1 854 75 78 ARG H H 8.599 0.003 1 855 75 78 ARG HA H 3.882 0.005 1 856 75 78 ARG HB2 H 1.868 0.006 1 857 75 78 ARG HB3 H 1.868 0.006 1 858 75 78 ARG HD2 H 3.244 0.013 2 859 75 78 ARG HD3 H 3.161 0.004 2 860 75 78 ARG HG2 H 1.628 0.006 1 861 75 78 ARG HG3 H 1.628 0.006 1 862 75 78 ARG C C 179.399 0.026 1 863 75 78 ARG CA C 60.779 0.014 1 864 75 78 ARG CB C 30.279 0.106 1 865 75 78 ARG CD C 43.338 0.017 1 866 75 78 ARG CG C 27.993 0.000 1 867 75 78 ARG N N 117.994 0.041 1 868 76 79 GLN H H 7.956 0.006 1 869 76 79 GLN HA H 3.958 0.007 1 870 76 79 GLN HB2 H 2.345 0.008 2 871 76 79 GLN HB3 H 2.207 0.015 2 872 76 79 GLN HE21 H 8.209 0.001 1 873 76 79 GLN HE22 H 6.895 0.004 1 874 76 79 GLN HG2 H 2.564 0.017 2 875 76 79 GLN HG3 H 2.528 0.016 2 876 76 79 GLN C C 176.577 0.011 1 877 76 79 GLN CA C 58.542 0.017 1 878 76 79 GLN CB C 28.398 0.095 1 879 76 79 GLN CG C 33.107 0.002 1 880 76 79 GLN N N 118.910 0.037 1 881 76 79 GLN NE2 N 116.141 0.016 1 882 77 80 TYR H H 8.262 0.005 1 883 77 80 TYR HA H 4.451 0.006 1 884 77 80 TYR HB2 H 3.689 0.007 2 885 77 80 TYR HB3 H 3.427 0.008 2 886 77 80 TYR HD1 H 7.122 0.009 3 887 77 80 TYR HD2 H 7.122 0.009 3 888 77 80 TYR HE1 H 6.578 0.004 3 889 77 80 TYR HE2 H 6.578 0.004 3 890 77 80 TYR C C 178.062 0.000 1 891 77 80 TYR CA C 61.975 0.051 1 892 77 80 TYR CB C 39.616 0.040 1 893 77 80 TYR CD1 C 133.844 0.068 3 894 77 80 TYR CD2 C 133.844 0.068 3 895 77 80 TYR CE1 C 118.454 0.062 3 896 77 80 TYR CE2 C 118.454 0.062 3 897 77 80 TYR N N 122.422 0.057 1 898 78 81 VAL H H 8.441 0.007 1 899 78 81 VAL HA H 3.628 0.006 1 900 78 81 VAL HB H 2.387 0.010 1 901 78 81 VAL HG1 H 1.115 0.007 2 902 78 81 VAL HG2 H 1.443 0.004 2 903 78 81 VAL C C 178.191 0.043 1 904 78 81 VAL CA C 67.453 0.018 1 905 78 81 VAL CB C 32.128 0.049 1 906 78 81 VAL CG1 C 21.202 0.012 2 907 78 81 VAL CG2 C 24.659 0.008 2 908 78 81 VAL N N 117.184 0.044 1 909 79 82 LYS H H 7.362 0.004 1 910 79 82 LYS HA H 4.141 0.009 1 911 79 82 LYS HB2 H 1.973 0.010 2 912 79 82 LYS HB3 H 1.823 0.000 2 913 79 82 LYS HD2 H 1.725 0.021 1 914 79 82 LYS HD3 H 1.725 0.021 1 915 79 82 LYS HE2 H 3.062 0.000 1 916 79 82 LYS HE3 H 3.062 0.000 1 917 79 82 LYS HG2 H 1.519 0.000 1 918 79 82 LYS HG3 H 1.519 0.000 1 919 79 82 LYS C C 179.135 0.007 1 920 79 82 LYS CA C 59.039 0.066 1 921 79 82 LYS CB C 32.433 0.091 1 922 79 82 LYS CD C 28.975 0.000 1 923 79 82 LYS CE C 42.046 0.000 1 924 79 82 LYS CG C 24.851 0.000 1 925 79 82 LYS N N 118.236 0.058 1 926 80 83 ASP H H 9.120 0.007 1 927 80 83 ASP HA H 4.143 0.006 1 928 80 83 ASP HB2 H 2.485 0.008 2 929 80 83 ASP HB3 H 2.013 0.008 2 930 80 83 ASP C C 178.271 0.000 1 931 80 83 ASP CA C 57.446 0.091 1 932 80 83 ASP CB C 40.189 0.022 1 933 80 83 ASP N N 121.399 0.056 1 934 81 84 TYR H H 8.196 0.005 1 935 81 84 TYR HA H 4.299 0.004 1 936 81 84 TYR HB2 H 2.270 0.006 2 937 81 84 TYR HB3 H 2.856 0.006 2 938 81 84 TYR HD1 H 6.617 0.005 3 939 81 84 TYR HD2 H 6.617 0.005 3 940 81 84 TYR HE1 H 6.617 0.006 3 941 81 84 TYR HE2 H 6.617 0.006 3 942 81 84 TYR C C 175.876 0.002 1 943 81 84 TYR CA C 58.482 0.054 1 944 81 84 TYR CB C 37.688 0.024 1 945 81 84 TYR CD1 C 132.946 0.030 3 946 81 84 TYR CD2 C 132.946 0.030 3 947 81 84 TYR CE1 C 118.114 0.045 3 948 81 84 TYR CE2 C 118.114 0.045 3 949 81 84 TYR N N 114.206 0.040 1 950 82 85 GLY H H 7.446 0.004 1 951 82 85 GLY HA2 H 3.880 0.002 2 952 82 85 GLY HA3 H 3.673 0.009 2 953 82 85 GLY C C 175.733 0.034 1 954 82 85 GLY CA C 47.280 0.071 1 955 82 85 GLY N N 110.246 0.063 1 956 83 86 LEU H H 7.534 0.003 1 957 83 86 LEU HA H 3.706 0.009 1 958 83 86 LEU HB2 H 1.553 0.011 2 959 83 86 LEU HB3 H 0.601 0.004 2 960 83 86 LEU HD1 H 0.855 0.005 2 961 83 86 LEU HD2 H 0.721 0.006 2 962 83 86 LEU CA C 53.854 0.018 1 963 83 86 LEU CB C 40.270 0.021 1 964 83 86 LEU CD1 C 25.164 0.021 2 965 83 86 LEU CD2 C 24.421 0.021 2 966 83 86 LEU N N 118.714 0.026 1 967 84 87 PRO HA H 4.698 0.003 1 968 84 87 PRO HB2 H 2.255 0.000 2 969 84 87 PRO HB3 H 2.006 0.007 2 970 84 87 PRO HD2 H 4.054 0.007 2 971 84 87 PRO HD3 H 2.717 0.006 2 972 84 87 PRO HG2 H 2.230 0.011 2 973 84 87 PRO HG3 H 1.792 0.008 2 974 84 87 PRO C C 175.076 0.000 1 975 84 87 PRO CA C 63.412 0.030 1 976 84 87 PRO CB C 31.305 0.021 1 977 84 87 PRO CD C 50.400 0.015 1 978 84 87 PRO CG C 25.949 0.019 1 979 85 88 PHE H H 5.773 0.008 1 980 85 88 PHE HA H 5.099 0.005 1 981 85 88 PHE HB2 H 3.710 0.008 2 982 85 88 PHE HB3 H 3.288 0.007 2 983 85 88 PHE HD1 H 6.952 0.008 3 984 85 88 PHE HD2 H 6.952 0.008 3 985 85 88 PHE HE1 H 7.362 0.003 3 986 85 88 PHE HE2 H 7.362 0.003 3 987 85 88 PHE C C 174.764 0.032 1 988 85 88 PHE CA C 52.586 0.030 1 989 85 88 PHE CB C 41.131 0.038 1 990 85 88 PHE CD1 C 132.290 0.084 3 991 85 88 PHE CD2 C 132.290 0.084 3 992 85 88 PHE CE1 C 130.841 0.000 3 993 85 88 PHE CE2 C 130.841 0.000 3 994 85 88 PHE N N 116.264 0.048 1 995 86 89 THR H H 8.533 0.006 1 996 86 89 THR HA H 4.316 0.008 1 997 86 89 THR HB H 4.270 0.005 1 998 86 89 THR HG2 H 1.483 0.005 1 999 86 89 THR C C 172.545 0.000 1 1000 86 89 THR CA C 64.924 0.027 1 1001 86 89 THR CB C 69.976 0.018 1 1002 86 89 THR CG2 C 23.410 0.017 1 1003 86 89 THR N N 118.400 0.048 1 1004 87 90 VAL H H 8.941 0.007 1 1005 87 90 VAL HA H 5.417 0.006 1 1006 87 90 VAL HB H 2.125 0.006 1 1007 87 90 VAL HG1 H 1.285 0.011 2 1008 87 90 VAL HG2 H 1.273 0.008 2 1009 87 90 VAL C C 174.953 0.011 1 1010 87 90 VAL CA C 60.280 0.012 1 1011 87 90 VAL CB C 34.802 0.032 1 1012 87 90 VAL CG1 C 21.817 0.005 2 1013 87 90 VAL CG2 C 22.887 0.183 2 1014 87 90 VAL N N 128.767 0.041 1 1015 88 91 MET H H 8.425 0.005 1 1016 88 91 MET HA H 4.993 0.008 1 1017 88 91 MET HB2 H 1.658 0.004 2 1018 88 91 MET HB3 H 2.398 0.009 2 1019 88 91 MET HE H 1.817 0.005 1 1020 88 91 MET HG2 H 2.395 0.011 2 1021 88 91 MET HG3 H 2.114 0.008 2 1022 88 91 MET C C 173.561 0.000 1 1023 88 91 MET CA C 53.962 0.018 1 1024 88 91 MET CB C 39.469 0.023 1 1025 88 91 MET CE C 18.700 0.019 1 1026 88 91 MET CG C 30.759 0.012 1 1027 88 91 MET N N 121.346 0.070 1 1028 89 92 TYR H H 10.006 0.005 1 1029 89 92 TYR HA H 4.721 0.008 1 1030 89 92 TYR HB2 H 3.288 0.005 2 1031 89 92 TYR HB3 H 2.498 0.007 2 1032 89 92 TYR HD1 H 6.917 0.006 3 1033 89 92 TYR HD2 H 6.917 0.006 3 1034 89 92 TYR HE1 H 6.742 0.004 3 1035 89 92 TYR HE2 H 6.742 0.004 3 1036 89 92 TYR C C 174.433 0.000 1 1037 89 92 TYR CA C 57.880 0.022 1 1038 89 92 TYR CB C 40.337 0.042 1 1039 89 92 TYR CD1 C 132.869 0.091 3 1040 89 92 TYR CD2 C 132.869 0.091 3 1041 89 92 TYR CE1 C 117.724 0.037 3 1042 89 92 TYR CE2 C 117.724 0.037 3 1043 89 92 TYR N N 125.637 0.035 1 1044 90 93 ASP H H 8.713 0.007 1 1045 90 93 ASP HA H 4.692 0.006 1 1046 90 93 ASP HB2 H 2.848 0.009 2 1047 90 93 ASP HB3 H 1.898 0.011 2 1048 90 93 ASP C C 176.822 0.000 1 1049 90 93 ASP CA C 52.431 0.015 1 1050 90 93 ASP CB C 39.659 0.020 1 1051 90 93 ASP N N 130.766 0.055 1 1052 91 94 ALA H H 7.778 0.004 1 1053 91 94 ALA HA H 3.481 0.005 1 1054 91 94 ALA HB H 1.625 0.005 1 1055 91 94 ALA C C 177.330 0.024 1 1056 91 94 ALA CA C 56.365 0.019 1 1057 91 94 ALA CB C 19.796 0.021 1 1058 91 94 ALA N N 124.746 0.030 1 1059 92 95 ASP H H 8.144 0.005 1 1060 92 95 ASP HA H 4.745 0.006 1 1061 92 95 ASP HB2 H 2.877 0.010 2 1062 92 95 ASP HB3 H 2.719 0.005 2 1063 92 95 ASP C C 176.407 0.024 1 1064 92 95 ASP CA C 52.831 0.034 1 1065 92 95 ASP CB C 41.165 0.019 1 1066 92 95 ASP N N 113.209 0.018 1 1067 93 96 LYS H H 7.855 0.005 1 1068 93 96 LYS HA H 3.655 0.005 1 1069 93 96 LYS HB2 H 2.086 0.014 1 1070 93 96 LYS HB3 H 2.086 0.014 1 1071 93 96 LYS HD2 H 1.637 0.003 2 1072 93 96 LYS HD3 H 1.580 0.008 2 1073 93 96 LYS HE2 H 2.833 0.000 1 1074 93 96 LYS HE3 H 2.833 0.000 1 1075 93 96 LYS HG2 H 1.428 0.000 1 1076 93 96 LYS HG3 H 1.428 0.000 1 1077 93 96 LYS C C 175.447 0.002 1 1078 93 96 LYS CA C 59.022 0.024 1 1079 93 96 LYS CB C 29.960 0.060 1 1080 93 96 LYS CD C 29.330 0.000 1 1081 93 96 LYS CE C 41.683 0.000 1 1082 93 96 LYS CG C 24.862 0.000 1 1083 93 96 LYS N N 113.161 0.027 1 1084 94 97 ALA H H 7.958 0.004 1 1085 94 97 ALA HA H 4.046 0.005 1 1086 94 97 ALA HB H 1.561 0.004 1 1087 94 97 ALA C C 181.240 0.006 1 1088 94 97 ALA CA C 55.944 0.023 1 1089 94 97 ALA CB C 19.871 0.043 1 1090 94 97 ALA N N 122.064 0.033 1 1091 95 98 VAL H H 10.630 0.004 1 1092 95 98 VAL HA H 3.947 0.006 1 1093 95 98 VAL HB H 2.070 0.009 1 1094 95 98 VAL HG1 H 0.784 0.008 2 1095 95 98 VAL HG2 H 1.181 0.006 2 1096 95 98 VAL C C 179.225 0.007 1 1097 95 98 VAL CA C 67.580 0.022 1 1098 95 98 VAL CB C 30.728 0.083 1 1099 95 98 VAL CG1 C 22.075 0.024 2 1100 95 98 VAL CG2 C 25.058 0.016 2 1101 95 98 VAL N N 124.311 0.048 1 1102 96 99 GLY H H 10.063 0.006 1 1103 96 99 GLY HA2 H 3.898 0.007 2 1104 96 99 GLY HA3 H 3.412 0.005 2 1105 96 99 GLY C C 178.243 0.000 1 1106 96 99 GLY CA C 47.898 0.076 1 1107 96 99 GLY N N 110.991 0.045 1 1108 97 100 GLN H H 8.234 0.003 1 1109 97 100 GLN HA H 4.225 0.005 1 1110 97 100 GLN HB2 H 2.193 0.009 2 1111 97 100 GLN HB3 H 2.059 0.009 2 1112 97 100 GLN HE21 H 7.424 0.002 1 1113 97 100 GLN HE22 H 6.840 0.001 1 1114 97 100 GLN HG2 H 2.560 0.005 2 1115 97 100 GLN HG3 H 2.403 0.004 2 1116 97 100 GLN C C 179.903 0.010 1 1117 97 100 GLN CA C 58.899 0.060 1 1118 97 100 GLN CB C 28.254 0.097 1 1119 97 100 GLN CG C 34.629 0.013 1 1120 97 100 GLN N N 119.507 0.062 1 1121 97 100 GLN NE2 N 111.296 0.021 1 1122 98 101 ALA H H 8.306 0.003 1 1123 98 101 ALA HA H 4.158 0.005 1 1124 98 101 ALA HB H 1.612 0.005 1 1125 98 101 ALA C C 179.732 0.032 1 1126 98 101 ALA CA C 55.240 0.074 1 1127 98 101 ALA CB C 17.478 0.016 1 1128 98 101 ALA N N 125.285 0.068 1 1129 99 102 PHE H H 7.955 0.005 1 1130 99 102 PHE HA H 4.164 0.006 1 1131 99 102 PHE HB2 H 3.080 0.007 2 1132 99 102 PHE HB3 H 2.685 0.006 2 1133 99 102 PHE HD1 H 7.721 0.005 3 1134 99 102 PHE HD2 H 7.721 0.005 3 1135 99 102 PHE HE1 H 6.962 0.009 3 1136 99 102 PHE HE2 H 6.962 0.009 3 1137 99 102 PHE C C 175.415 0.000 1 1138 99 102 PHE CA C 59.566 0.081 1 1139 99 102 PHE CB C 39.893 0.027 1 1140 99 102 PHE CD1 C 132.845 0.039 3 1141 99 102 PHE CD2 C 132.845 0.039 3 1142 99 102 PHE CE1 C 130.528 0.091 3 1143 99 102 PHE CE2 C 130.528 0.091 3 1144 99 102 PHE N N 113.223 0.033 1 1145 100 103 GLY H H 8.005 0.003 1 1146 100 103 GLY HA2 H 3.881 0.001 1 1147 100 103 GLY HA3 H 3.882 0.001 1 1148 100 103 GLY C C 175.591 0.003 1 1149 100 103 GLY CA C 46.658 0.070 1 1150 100 103 GLY N N 110.463 0.048 1 1151 101 104 THR H H 8.001 0.005 1 1152 101 104 THR HA H 3.897 0.005 1 1153 101 104 THR HB H 3.620 0.004 1 1154 101 104 THR HG2 H 0.264 0.005 1 1155 101 104 THR C C 174.641 0.006 1 1156 101 104 THR CA C 62.478 0.030 1 1157 101 104 THR CB C 69.333 0.023 1 1158 101 104 THR CG2 C 21.278 0.026 1 1159 101 104 THR N N 111.574 0.029 1 1160 102 105 GLN H H 8.871 0.004 1 1161 102 105 GLN HA H 4.409 0.007 1 1162 102 105 GLN HB2 H 2.084 0.002 2 1163 102 105 GLN HB3 H 1.817 0.006 2 1164 102 105 GLN HE21 H 7.335 0.002 1 1165 102 105 GLN HE22 H 6.762 0.001 1 1166 102 105 GLN HG2 H 2.247 0.000 1 1167 102 105 GLN HG3 H 2.247 0.000 1 1168 102 105 GLN C C 174.192 0.001 1 1169 102 105 GLN CA C 56.564 0.023 1 1170 102 105 GLN CB C 33.320 0.127 1 1171 102 105 GLN CG C 33.653 0.000 1 1172 102 105 GLN N N 119.009 0.083 1 1173 102 105 GLN NE2 N 111.972 0.023 1 1174 103 106 VAL H H 7.372 0.003 1 1175 103 106 VAL HA H 4.161 0.001 1 1176 103 106 VAL HB H 1.868 0.003 1 1177 103 106 VAL HG1 H 0.713 0.002 2 1178 103 106 VAL HG2 H 0.799 0.003 2 1179 103 106 VAL C C 172.718 0.008 1 1180 103 106 VAL CA C 59.895 0.035 1 1181 103 106 VAL CB C 34.897 0.027 1 1182 103 106 VAL CG1 C 19.831 0.015 2 1183 103 106 VAL CG2 C 21.259 0.019 2 1184 103 106 VAL N N 117.167 0.047 1 1185 104 107 TYR H H 8.341 0.006 1 1186 104 107 TYR HA H 4.820 0.005 1 1187 104 107 TYR HB2 H 3.062 0.007 2 1188 104 107 TYR HB3 H 2.833 0.004 2 1189 104 107 TYR HD1 H 7.199 0.009 3 1190 104 107 TYR HD2 H 7.199 0.009 3 1191 104 107 TYR HE1 H 6.519 0.006 3 1192 104 107 TYR HE2 H 6.519 0.006 3 1193 104 107 TYR C C 173.216 0.000 1 1194 104 107 TYR CA C 55.954 0.008 1 1195 104 107 TYR CB C 41.188 0.023 1 1196 104 107 TYR CD1 C 133.790 0.064 3 1197 104 107 TYR CD2 C 133.790 0.064 3 1198 104 107 TYR CE1 C 117.155 0.011 3 1199 104 107 TYR CE2 C 117.155 0.011 3 1200 104 107 TYR N N 119.204 0.067 1 1201 105 108 PRO HA H 5.435 0.008 1 1202 105 108 PRO HB2 H 2.823 0.007 2 1203 105 108 PRO HB3 H 2.556 0.005 2 1204 105 108 PRO HD2 H 3.627 0.006 1 1205 105 108 PRO HD3 H 3.627 0.006 1 1206 105 108 PRO HG2 H 1.841 0.008 1 1207 105 108 PRO HG3 H 1.841 0.008 1 1208 105 108 PRO C C 176.702 0.026 1 1209 105 108 PRO CA C 63.731 0.008 1 1210 105 108 PRO CB C 35.743 0.029 1 1211 105 108 PRO CD C 50.282 0.007 1 1212 105 108 PRO CG C 26.463 0.000 1 1213 106 109 THR H H 8.098 0.004 1 1214 106 109 THR HA H 5.229 0.009 1 1215 106 109 THR HB H 3.859 0.008 1 1216 106 109 THR HG2 H 1.191 0.006 1 1217 106 109 THR C C 173.090 0.000 1 1218 106 109 THR CA C 63.669 0.012 1 1219 106 109 THR CB C 74.656 0.039 1 1220 106 109 THR CG2 C 21.317 0.020 1 1221 106 109 THR N N 117.060 0.066 1 1222 107 110 SER H H 9.729 0.005 1 1223 107 110 SER HA H 6.273 0.010 1 1224 107 110 SER HB2 H 3.747 0.005 1 1225 107 110 SER HB3 H 3.747 0.006 1 1226 107 110 SER C C 172.357 0.000 1 1227 107 110 SER CA C 57.963 0.021 1 1228 107 110 SER CB C 66.780 0.027 1 1229 107 110 SER N N 121.988 0.017 1 1230 108 111 VAL H H 9.531 0.005 1 1231 108 111 VAL HA H 4.919 0.006 1 1232 108 111 VAL HB H 1.931 0.006 1 1233 108 111 VAL HG1 H 1.091 0.010 2 1234 108 111 VAL HG2 H 1.180 0.008 2 1235 108 111 VAL C C 173.838 0.004 1 1236 108 111 VAL CA C 61.053 0.013 1 1237 108 111 VAL CB C 35.649 0.041 1 1238 108 111 VAL CG1 C 21.232 0.017 2 1239 108 111 VAL CG2 C 22.672 0.044 2 1240 108 111 VAL N N 123.509 0.037 1 1241 109 112 LEU H H 9.302 0.004 1 1242 109 112 LEU HA H 5.388 0.008 1 1243 109 112 LEU HB2 H 2.065 0.009 2 1244 109 112 LEU HB3 H 1.238 0.014 2 1245 109 112 LEU HD1 H 0.956 0.006 2 1246 109 112 LEU HD2 H 0.853 0.003 2 1247 109 112 LEU HG H 1.562 0.008 1 1248 109 112 LEU C C 174.652 0.000 1 1249 109 112 LEU CA C 53.844 0.013 1 1250 109 112 LEU CB C 45.489 0.027 1 1251 109 112 LEU CD1 C 24.025 0.018 2 1252 109 112 LEU CD2 C 26.466 0.017 2 1253 109 112 LEU CG C 27.608 0.000 1 1254 109 112 LEU N N 129.735 0.052 1 1255 110 113 ILE H H 10.031 0.003 1 1256 110 113 ILE HA H 5.192 0.009 1 1257 110 113 ILE HB H 2.011 0.005 1 1258 110 113 ILE HD1 H 0.923 0.006 1 1259 110 113 ILE HG12 H 1.594 0.013 2 1260 110 113 ILE HG13 H 1.289 0.009 2 1261 110 113 ILE HG2 H 1.312 0.008 1 1262 110 113 ILE C C 176.439 0.000 1 1263 110 113 ILE CA C 59.120 0.018 1 1264 110 113 ILE CB C 40.119 0.043 1 1265 110 113 ILE CD1 C 14.260 0.017 1 1266 110 113 ILE CG1 C 28.286 0.010 1 1267 110 113 ILE CG2 C 18.327 0.013 1 1268 110 113 ILE N N 130.426 0.029 1 1269 111 114 GLY H H 9.246 0.004 1 1270 111 114 GLY HA2 H 4.523 0.008 2 1271 111 114 GLY HA3 H 3.947 0.009 2 1272 111 114 GLY C C 175.234 0.009 1 1273 111 114 GLY CA C 45.051 0.017 1 1274 111 114 GLY N N 113.279 0.040 1 1275 112 115 LYS H H 8.268 0.003 1 1276 112 115 LYS HA H 4.883 0.007 1 1277 112 115 LYS HB2 H 1.854 0.000 1 1278 112 115 LYS HB3 H 1.854 0.000 1 1279 112 115 LYS HD2 H 1.737 0.012 1 1280 112 115 LYS HD3 H 1.737 0.012 1 1281 112 115 LYS HE2 H 3.029 0.000 1 1282 112 115 LYS HE3 H 3.029 0.000 1 1283 112 115 LYS HG2 H 1.506 0.011 2 1284 112 115 LYS HG3 H 1.227 0.004 2 1285 112 115 LYS C C 179.426 0.041 1 1286 112 115 LYS CA C 58.289 0.024 1 1287 112 115 LYS CB C 33.254 0.036 1 1288 112 115 LYS CD C 29.929 0.000 1 1289 112 115 LYS CE C 41.995 0.000 1 1290 112 115 LYS CG C 25.770 0.000 1 1291 112 115 LYS N N 113.210 0.028 1 1292 113 116 LYS H H 9.424 0.004 1 1293 113 116 LYS HA H 4.787 0.005 1 1294 113 116 LYS HB2 H 2.091 0.002 2 1295 113 116 LYS HB3 H 1.711 0.001 2 1296 113 116 LYS HD2 H 1.713 0.000 1 1297 113 116 LYS HD3 H 1.713 0.000 1 1298 113 116 LYS HE2 H 3.018 0.000 1 1299 113 116 LYS HE3 H 3.018 0.000 1 1300 113 116 LYS HG2 H 1.452 0.000 1 1301 113 116 LYS HG3 H 1.452 0.000 1 1302 113 116 LYS C C 177.889 0.014 1 1303 113 116 LYS CA C 55.008 0.081 1 1304 113 116 LYS CB C 31.505 0.097 1 1305 113 116 LYS CD C 29.118 0.000 1 1306 113 116 LYS CE C 41.975 0.000 1 1307 113 116 LYS CG C 25.286 0.000 1 1308 113 116 LYS N N 120.305 0.037 1 1309 114 117 GLY H H 8.570 0.004 1 1310 114 117 GLY HA2 H 4.140 0.005 2 1311 114 117 GLY HA3 H 3.493 0.006 2 1312 114 117 GLY C C 172.682 0.012 1 1313 114 117 GLY CA C 46.216 0.017 1 1314 114 117 GLY N N 109.458 0.040 1 1315 115 118 GLU H H 11.048 0.005 1 1316 115 118 GLU HA H 4.715 0.006 1 1317 115 118 GLU HB2 H 1.845 0.005 1 1318 115 118 GLU HB3 H 1.845 0.005 1 1319 115 118 GLU HG2 H 2.318 0.003 1 1320 115 118 GLU HG3 H 2.318 0.003 1 1321 115 118 GLU C C 174.973 0.014 1 1322 115 118 GLU CA C 54.604 0.032 1 1323 115 118 GLU CB C 29.524 0.058 1 1324 115 118 GLU CG C 35.983 0.000 1 1325 115 118 GLU N N 126.164 0.039 1 1326 116 119 ILE H H 8.865 0.004 1 1327 116 119 ILE HA H 4.003 0.006 1 1328 116 119 ILE HB H 1.826 0.008 1 1329 116 119 ILE HD1 H 0.920 0.009 1 1330 116 119 ILE HG12 H 1.647 0.010 2 1331 116 119 ILE HG13 H 0.940 0.008 2 1332 116 119 ILE HG2 H 0.799 0.008 1 1333 116 119 ILE C C 176.339 0.004 1 1334 116 119 ILE CA C 63.042 0.049 1 1335 116 119 ILE CB C 37.637 0.035 1 1336 116 119 ILE CD1 C 13.579 0.012 1 1337 116 119 ILE CG1 C 28.292 0.004 1 1338 116 119 ILE CG2 C 17.206 0.012 1 1339 116 119 ILE N N 123.194 0.036 1 1340 117 120 LEU H H 9.558 0.007 1 1341 117 120 LEU HA H 4.480 0.011 1 1342 117 120 LEU HB2 H 1.500 0.006 2 1343 117 120 LEU HB3 H 1.589 0.008 2 1344 117 120 LEU HD1 H 0.903 0.011 2 1345 117 120 LEU HD2 H 0.936 0.011 2 1346 117 120 LEU HG H 1.816 0.010 1 1347 117 120 LEU C C 177.800 0.000 1 1348 117 120 LEU CA C 56.050 0.025 1 1349 117 120 LEU CB C 43.093 0.007 1 1350 117 120 LEU CD1 C 25.311 0.009 2 1351 117 120 LEU CD2 C 22.627 0.015 2 1352 117 120 LEU CG C 26.978 0.000 1 1353 117 120 LEU N N 130.038 0.036 1 1354 118 121 LYS H H 7.529 0.004 1 1355 118 121 LYS HA H 4.379 0.004 1 1356 118 121 LYS HB2 H 1.605 0.006 2 1357 118 121 LYS HB3 H 1.285 0.004 2 1358 118 121 LYS HD2 H 1.707 0.000 2 1359 118 121 LYS HD3 H 1.609 0.006 2 1360 118 121 LYS HE2 H 2.808 0.008 1 1361 118 121 LYS HE3 H 2.808 0.008 1 1362 118 121 LYS HG2 H 1.091 0.005 1 1363 118 121 LYS HG3 H 1.091 0.005 1 1364 118 121 LYS C C 173.690 0.004 1 1365 118 121 LYS CA C 54.910 0.029 1 1366 118 121 LYS CB C 37.296 0.027 1 1367 118 121 LYS CD C 28.081 0.011 1 1368 118 121 LYS CE C 41.819 0.001 1 1369 118 121 LYS CG C 24.408 0.021 1 1370 118 121 LYS N N 116.964 0.041 1 1371 119 122 THR H H 7.990 0.005 1 1372 119 122 THR HA H 4.835 0.006 1 1373 119 122 THR HB H 3.810 0.004 1 1374 119 122 THR HG2 H 1.126 0.009 1 1375 119 122 THR C C 173.004 0.006 1 1376 119 122 THR CA C 62.311 0.026 1 1377 119 122 THR CB C 70.307 0.084 1 1378 119 122 THR CG2 C 21.147 0.003 1 1379 119 122 THR N N 118.385 0.052 1 1380 120 123 TYR H H 9.704 0.005 1 1381 120 123 TYR HA H 4.609 0.006 1 1382 120 123 TYR HB2 H 2.836 0.010 2 1383 120 123 TYR HB3 H 2.758 0.012 2 1384 120 123 TYR HD1 H 6.912 0.008 3 1385 120 123 TYR HD2 H 6.912 0.008 3 1386 120 123 TYR HE1 H 6.584 0.006 3 1387 120 123 TYR HE2 H 6.584 0.006 3 1388 120 123 TYR C C 173.645 0.000 1 1389 120 123 TYR CA C 56.963 0.037 1 1390 120 123 TYR CB C 39.602 0.015 1 1391 120 123 TYR CD1 C 132.966 0.089 3 1392 120 123 TYR CD2 C 132.966 0.089 3 1393 120 123 TYR CE1 C 118.143 0.079 3 1394 120 123 TYR CE2 C 118.143 0.079 3 1395 120 123 TYR N N 126.976 0.056 1 1396 121 124 VAL H H 8.600 0.007 1 1397 121 124 VAL HA H 4.356 0.005 1 1398 121 124 VAL HB H 1.975 0.009 1 1399 121 124 VAL HG1 H 0.911 0.006 2 1400 121 124 VAL HG2 H 0.821 0.007 2 1401 121 124 VAL C C 177.474 0.019 1 1402 121 124 VAL CA C 63.051 0.027 1 1403 121 124 VAL CB C 30.887 0.201 1 1404 121 124 VAL CG1 C 20.982 0.005 2 1405 121 124 VAL CG2 C 21.462 0.016 2 1406 121 124 VAL N N 125.818 0.042 1 1407 122 125 GLY H H 8.284 0.008 1 1408 122 125 GLY HA2 H 4.244 0.005 2 1409 122 125 GLY HA3 H 3.623 0.005 2 1410 122 125 GLY C C 172.346 0.000 1 1411 122 125 GLY CA C 44.121 0.022 1 1412 122 125 GLY N N 119.034 0.052 1 1413 123 126 GLU H H 7.994 0.003 1 1414 123 126 GLU HA H 5.018 0.004 1 1415 123 126 GLU HB2 H 2.139 0.009 2 1416 123 126 GLU HB3 H 1.968 0.009 2 1417 123 126 GLU HG2 H 2.711 0.008 2 1418 123 126 GLU HG3 H 2.486 0.005 2 1419 123 126 GLU C C 176.577 0.000 1 1420 123 126 GLU CA C 54.723 0.014 1 1421 123 126 GLU CB C 30.798 0.061 1 1422 123 126 GLU CG C 36.592 0.015 1 1423 123 126 GLU N N 120.790 0.041 1 1424 124 127 PRO HA H 3.982 0.007 1 1425 124 127 PRO HB2 H 0.824 0.007 2 1426 124 127 PRO HB3 H 0.249 0.006 2 1427 124 127 PRO HD2 H 4.146 0.005 2 1428 124 127 PRO HD3 H 3.426 0.004 2 1429 124 127 PRO HG2 H 1.028 0.008 2 1430 124 127 PRO HG3 H 0.800 0.006 2 1431 124 127 PRO C C 174.201 0.000 1 1432 124 127 PRO CA C 61.991 0.011 1 1433 124 127 PRO CB C 31.455 0.026 1 1434 124 127 PRO CD C 51.287 0.015 1 1435 124 127 PRO CG C 26.206 0.010 1 1436 125 128 ASP H H 6.734 0.005 1 1437 125 128 ASP HA H 4.635 0.004 1 1438 125 128 ASP HB2 H 2.865 0.005 2 1439 125 128 ASP HB3 H 2.633 0.007 2 1440 125 128 ASP C C 177.200 0.000 1 1441 125 128 ASP CA C 53.072 0.014 1 1442 125 128 ASP CB C 40.729 0.064 1 1443 125 128 ASP N N 117.908 0.043 1 1444 126 129 PHE H H 8.967 0.005 1 1445 126 129 PHE HA H 3.782 0.007 1 1446 126 129 PHE HB2 H 2.854 0.004 2 1447 126 129 PHE HB3 H 2.773 0.008 2 1448 126 129 PHE HD1 H 7.384 0.007 3 1449 126 129 PHE HD2 H 7.384 0.007 3 1450 126 129 PHE HE1 H 7.119 0.013 3 1451 126 129 PHE HE2 H 7.119 0.013 3 1452 126 129 PHE C C 177.578 0.031 1 1453 126 129 PHE CA C 63.500 0.023 1 1454 126 129 PHE CB C 38.094 0.016 1 1455 126 129 PHE CD1 C 132.784 0.063 3 1456 126 129 PHE CD2 C 132.784 0.063 3 1457 126 129 PHE CE1 C 131.526 0.062 3 1458 126 129 PHE CE2 C 131.526 0.062 3 1459 126 129 PHE N N 126.706 0.078 1 1460 127 130 GLY H H 8.315 0.005 1 1461 127 130 GLY HA2 H 3.891 0.002 2 1462 127 130 GLY HA3 H 3.736 0.002 2 1463 127 130 GLY C C 177.117 0.000 1 1464 127 130 GLY CA C 47.244 0.045 1 1465 127 130 GLY N N 109.202 0.041 1 1466 128 131 LYS H H 7.501 0.005 1 1467 128 131 LYS HA H 4.165 0.007 1 1468 128 131 LYS HB2 H 2.004 0.008 2 1469 128 131 LYS HB3 H 1.870 0.011 2 1470 128 131 LYS HD2 H 1.744 0.011 1 1471 128 131 LYS HD3 H 1.744 0.011 1 1472 128 131 LYS HE2 H 2.868 0.000 1 1473 128 131 LYS HE3 H 2.868 0.000 1 1474 128 131 LYS HG2 H 1.484 0.009 1 1475 128 131 LYS HG3 H 1.484 0.009 1 1476 128 131 LYS C C 179.028 0.014 1 1477 128 131 LYS CA C 58.401 0.032 1 1478 128 131 LYS CB C 32.044 0.091 1 1479 128 131 LYS CD C 28.975 0.000 1 1480 128 131 LYS CE C 41.661 0.000 1 1481 128 131 LYS CG C 25.234 0.000 1 1482 128 131 LYS N N 123.088 0.047 1 1483 129 132 LEU H H 8.450 0.008 1 1484 129 132 LEU HA H 4.198 0.005 1 1485 129 132 LEU HB2 H 0.968 0.005 2 1486 129 132 LEU HB3 H 1.729 0.011 2 1487 129 132 LEU HD1 H 0.750 0.011 2 1488 129 132 LEU HD2 H 0.625 0.006 2 1489 129 132 LEU HG H 1.509 0.005 1 1490 129 132 LEU C C 178.201 0.000 1 1491 129 132 LEU CA C 58.118 0.046 1 1492 129 132 LEU CB C 42.082 0.023 1 1493 129 132 LEU CD1 C 24.285 0.021 2 1494 129 132 LEU CD2 C 26.911 0.007 2 1495 129 132 LEU CG C 27.153 0.012 1 1496 129 132 LEU N N 121.734 0.028 1 1497 130 133 TYR H H 8.428 0.005 1 1498 130 133 TYR HA H 4.105 0.006 1 1499 130 133 TYR HB2 H 3.291 0.007 1 1500 130 133 TYR HB3 H 3.291 0.007 1 1501 130 133 TYR HD1 H 7.202 0.010 3 1502 130 133 TYR HD2 H 7.202 0.010 3 1503 130 133 TYR HE1 H 7.233 0.009 3 1504 130 133 TYR HE2 H 7.233 0.009 3 1505 130 133 TYR C C 177.881 0.002 1 1506 130 133 TYR CA C 60.674 0.071 1 1507 130 133 TYR CB C 36.836 0.013 1 1508 130 133 TYR CD1 C 132.422 0.095 3 1509 130 133 TYR CD2 C 132.422 0.095 3 1510 130 133 TYR CE1 C 118.518 0.039 3 1511 130 133 TYR CE2 C 118.518 0.039 3 1512 130 133 TYR N N 119.610 0.052 1 1513 131 134 GLN H H 7.137 0.009 1 1514 131 134 GLN HA H 4.232 0.007 1 1515 131 134 GLN HB2 H 2.276 0.005 1 1516 131 134 GLN HB3 H 2.276 0.005 1 1517 131 134 GLN HE21 H 7.454 0.002 1 1518 131 134 GLN HE22 H 6.867 0.003 1 1519 131 134 GLN HG2 H 2.630 0.005 2 1520 131 134 GLN HG3 H 2.458 0.007 2 1521 131 134 GLN C C 179.284 0.006 1 1522 131 134 GLN CA C 59.141 0.045 1 1523 131 134 GLN CB C 28.344 0.092 1 1524 131 134 GLN CG C 34.084 0.010 1 1525 131 134 GLN N N 116.463 0.061 1 1526 131 134 GLN NE2 N 111.912 0.005 1 1527 132 135 GLU H H 8.284 0.006 1 1528 132 135 GLU HA H 4.061 0.008 1 1529 132 135 GLU HB2 H 2.330 0.012 2 1530 132 135 GLU HB3 H 1.989 0.018 2 1531 132 135 GLU HG2 H 2.379 0.015 1 1532 132 135 GLU HG3 H 2.379 0.015 1 1533 132 135 GLU C C 180.132 0.020 1 1534 132 135 GLU CA C 59.141 0.035 1 1535 132 135 GLU CB C 29.004 0.179 1 1536 132 135 GLU CG C 36.067 0.000 1 1537 132 135 GLU N N 121.509 0.059 1 1538 133 136 ILE H H 8.704 0.006 1 1539 133 136 ILE HA H 3.427 0.006 1 1540 133 136 ILE HB H 1.326 0.008 1 1541 133 136 ILE HD1 H -0.329 0.007 1 1542 133 136 ILE HG12 H 0.414 0.008 2 1543 133 136 ILE HG13 H 1.684 0.009 2 1544 133 136 ILE HG2 H 0.156 0.005 1 1545 133 136 ILE C C 177.730 0.013 1 1546 133 136 ILE CA C 66.471 0.018 1 1547 133 136 ILE CB C 37.881 0.028 1 1548 133 136 ILE CD1 C 14.170 0.022 1 1549 133 136 ILE CG1 C 29.133 0.010 1 1550 133 136 ILE CG2 C 18.586 0.021 1 1551 133 136 ILE N N 122.176 0.025 1 1552 134 137 ASP H H 8.406 0.007 1 1553 134 137 ASP HA H 4.620 0.007 1 1554 134 137 ASP HB2 H 2.993 0.000 2 1555 134 137 ASP HB3 H 2.774 0.004 2 1556 134 137 ASP C C 179.292 0.017 1 1557 134 137 ASP CA C 57.996 0.016 1 1558 134 137 ASP CB C 40.695 0.051 1 1559 134 137 ASP N N 119.255 0.034 1 1560 135 138 THR H H 8.292 0.005 1 1561 135 138 THR HA H 3.966 0.006 1 1562 135 138 THR HB H 4.328 0.004 1 1563 135 138 THR HG2 H 1.302 0.013 1 1564 135 138 THR C C 175.845 0.000 1 1565 135 138 THR CA C 66.333 0.033 1 1566 135 138 THR CB C 69.041 0.006 1 1567 135 138 THR CG2 C 22.027 0.022 1 1568 135 138 THR N N 115.645 0.049 1 1569 136 139 ALA H H 7.980 0.005 1 1570 136 139 ALA HA H 4.263 0.006 1 1571 136 139 ALA HB H 1.576 0.009 1 1572 136 139 ALA C C 180.127 0.025 1 1573 136 139 ALA CA C 54.648 0.030 1 1574 136 139 ALA CB C 19.056 0.011 1 1575 136 139 ALA N N 124.165 0.049 1 1576 137 140 TRP H H 8.590 0.005 1 1577 137 140 TRP HA H 4.486 0.008 1 1578 137 140 TRP HB2 H 3.598 0.007 1 1579 137 140 TRP HB3 H 3.598 0.007 1 1580 137 140 TRP HD1 H 7.462 0.006 1 1581 137 140 TRP HE1 H 10.242 0.002 1 1582 137 140 TRP HE3 H 7.718 0.004 1 1583 137 140 TRP HH2 H 7.241 0.008 1 1584 137 140 TRP HZ2 H 7.521 0.012 1 1585 137 140 TRP HZ3 H 7.194 0.002 1 1586 137 140 TRP C C 177.694 0.046 1 1587 137 140 TRP CA C 59.850 0.027 1 1588 137 140 TRP CB C 28.785 0.032 1 1589 137 140 TRP CD1 C 127.507 0.060 1 1590 137 140 TRP CE3 C 121.468 0.079 1 1591 137 140 TRP CH2 C 124.815 0.000 1 1592 137 140 TRP CZ2 C 114.760 0.046 1 1593 137 140 TRP CZ3 C 122.197 0.000 1 1594 137 140 TRP N N 118.289 0.057 1 1595 137 140 TRP NE1 N 128.952 0.012 1 1596 138 141 ARG H H 7.837 0.009 1 1597 138 141 ARG HA H 3.839 0.007 1 1598 138 141 ARG HB2 H 1.786 0.002 1 1599 138 141 ARG HB3 H 1.786 0.002 1 1600 138 141 ARG HD2 H 3.158 0.000 2 1601 138 141 ARG HD3 H 3.130 0.000 2 1602 138 141 ARG HG2 H 1.612 0.011 2 1603 138 141 ARG HG3 H 1.440 0.000 2 1604 138 141 ARG C C 176.831 0.019 1 1605 138 141 ARG CA C 57.543 0.048 1 1606 138 141 ARG CB C 30.583 0.109 1 1607 138 141 ARG CD C 43.454 0.004 1 1608 138 141 ARG CG C 27.694 0.005 1 1609 138 141 ARG N N 118.773 0.066 1 1610 139 142 ASN H H 7.897 0.006 1 1611 139 142 ASN HA H 4.664 0.004 1 1612 139 142 ASN HB2 H 2.893 0.014 2 1613 139 142 ASN HB3 H 2.870 0.008 2 1614 139 142 ASN HD21 H 7.669 0.004 1 1615 139 142 ASN HD22 H 6.968 0.000 1 1616 139 142 ASN C C 175.608 0.000 1 1617 139 142 ASN CA C 53.775 0.020 1 1618 139 142 ASN CB C 38.673 0.060 1 1619 139 142 ASN N N 118.551 0.046 1 1620 139 142 ASN ND2 N 112.629 0.027 1 1621 140 143 SER H H 8.294 0.003 1 1622 140 143 SER HA H 4.460 0.001 1 1623 140 143 SER HB2 H 3.884 0.023 1 1624 140 143 SER HB3 H 3.884 0.023 1 1625 140 143 SER C C 174.517 0.000 1 1626 140 143 SER CA C 58.634 0.029 1 1627 140 143 SER CB C 63.850 0.063 1 1628 140 143 SER N N 117.109 0.050 1 1629 141 144 ASP H H 8.365 0.003 1 1630 141 144 ASP HA H 4.589 0.003 1 1631 141 144 ASP HB2 H 2.710 0.000 2 1632 141 144 ASP HB3 H 2.626 0.001 2 1633 141 144 ASP C C 176.334 0.028 1 1634 141 144 ASP CA C 54.701 0.024 1 1635 141 144 ASP CB C 41.056 0.092 1 1636 141 144 ASP N N 122.601 0.030 1 1637 142 145 ALA H H 8.212 0.003 1 1638 142 145 ALA HA H 4.248 0.003 1 1639 142 145 ALA HB H 1.394 0.006 1 1640 142 145 ALA C C 178.072 0.007 1 1641 142 145 ALA CA C 53.066 0.041 1 1642 142 145 ALA CB C 19.186 0.011 1 1643 142 145 ALA N N 123.631 0.036 1 1644 143 146 GLU H H 8.265 0.007 1 1645 143 146 GLU HA H 4.236 0.001 1 1646 143 146 GLU HB2 H 2.071 0.000 2 1647 143 146 GLU HB3 H 1.977 0.000 2 1648 143 146 GLU HG2 H 2.292 0.000 1 1649 143 146 GLU HG3 H 2.292 0.000 1 1650 143 146 GLU C C 177.193 0.013 1 1651 143 146 GLU CA C 56.929 0.026 1 1652 143 146 GLU CB C 30.083 0.051 1 1653 143 146 GLU CG C 36.381 0.000 1 1654 143 146 GLU N N 119.109 0.045 1 1655 144 147 GLY H H 8.283 0.006 1 1656 144 147 GLY HA2 H 3.896 0.000 1 1657 144 147 GLY HA3 H 3.896 0.000 1 1658 144 147 GLY C C 174.048 0.000 1 1659 144 147 GLY CA C 45.440 0.033 1 1660 144 147 GLY N N 109.015 0.038 1 stop_ save_