data_19169 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of uncharacterized thioredoxin-like protein PG_2175 from Porphyromonas gingivalis ; _BMRB_accession_number 19169 _BMRB_flat_file_name bmr19169.str _Entry_type original _Submission_date 2013-04-16 _Accession_date 2013-04-16 _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 Ahmed M. . . 3 Attonito J. . . 4 Bonanno J. B. . 5 Chamala S. . . 6 Chowdhury S. . . 7 Evans B. . . 8 Fiser A. . . 9 Glenn A. S. . 10 Hammonds J. . . 11 Hillerich B. . . 12 Khafizov K. . . 13 Lafleur J. . . 14 Love J. D. . 15 Seidel R. D. . 16 Stead M. . . 17 Girvin M. E. . 18 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" 860 "13C chemical shifts" 669 "15N chemical shifts" 163 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-05-13 original author . stop_ _Original_release_date 2013-05-13 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of uncharacterized thioredoxin-like protein PG_2175 from Porphyromonas gingivalis' _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 Ahmed M. . . 3 Attonito J. . . 4 Bonanno J. B. . 5 Chamala S. . . 6 Chowdhury S. . . 7 Evans B. . . 8 Fiser A. . . 9 Glenn A. S. . 10 Hammonds J. . . 11 Hillerich B. . . 12 Khafizov K. . . 13 Lafleur J. . . 14 Love J. D. . 15 Seidel R. D. . 16 Stead M. . . 17 Girvin M. E. . 18 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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PG_2175 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PG_2175 $PG_2175 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_PG_2175 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PG_2175 _Molecular_mass 17048.441 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 156 _Mol_residue_sequence ; MSLNTYAQLPAVSLKNIEGK TVQTNKLENAGKPMIISFFA TNCKPCLRELKAIQEVYADW QDETGVRLIAVSIDEGQNAQ KVKPLADGNGWEYEVLLDSN GDFKRAMNVSLIPAVFIVDG NGKIVYNHTGYTEGGEAELI KKVRELVKEGHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 SER 3 3 LEU 4 4 ASN 5 5 THR 6 6 TYR 7 7 ALA 8 8 GLN 9 9 LEU 10 10 PRO 11 11 ALA 12 12 VAL 13 13 SER 14 14 LEU 15 15 LYS 16 16 ASN 17 17 ILE 18 18 GLU 19 19 GLY 20 20 LYS 21 21 THR 22 22 VAL 23 23 GLN 24 24 THR 25 25 ASN 26 26 LYS 27 27 LEU 28 28 GLU 29 29 ASN 30 30 ALA 31 31 GLY 32 32 LYS 33 33 PRO 34 34 MET 35 35 ILE 36 36 ILE 37 37 SER 38 38 PHE 39 39 PHE 40 40 ALA 41 41 THR 42 42 ASN 43 43 CYS 44 44 LYS 45 45 PRO 46 46 CYS 47 47 LEU 48 48 ARG 49 49 GLU 50 50 LEU 51 51 LYS 52 52 ALA 53 53 ILE 54 54 GLN 55 55 GLU 56 56 VAL 57 57 TYR 58 58 ALA 59 59 ASP 60 60 TRP 61 61 GLN 62 62 ASP 63 63 GLU 64 64 THR 65 65 GLY 66 66 VAL 67 67 ARG 68 68 LEU 69 69 ILE 70 70 ALA 71 71 VAL 72 72 SER 73 73 ILE 74 74 ASP 75 75 GLU 76 76 GLY 77 77 GLN 78 78 ASN 79 79 ALA 80 80 GLN 81 81 LYS 82 82 VAL 83 83 LYS 84 84 PRO 85 85 LEU 86 86 ALA 87 87 ASP 88 88 GLY 89 89 ASN 90 90 GLY 91 91 TRP 92 92 GLU 93 93 TYR 94 94 GLU 95 95 VAL 96 96 LEU 97 97 LEU 98 98 ASP 99 99 SER 100 100 ASN 101 101 GLY 102 102 ASP 103 103 PHE 104 104 LYS 105 105 ARG 106 106 ALA 107 107 MET 108 108 ASN 109 109 VAL 110 110 SER 111 111 LEU 112 112 ILE 113 113 PRO 114 114 ALA 115 115 VAL 116 116 PHE 117 117 ILE 118 118 VAL 119 119 ASP 120 120 GLY 121 121 ASN 122 122 GLY 123 123 LYS 124 124 ILE 125 125 VAL 126 126 TYR 127 127 ASN 128 128 HIS 129 129 THR 130 130 GLY 131 131 TYR 132 132 THR 133 133 GLU 134 134 GLY 135 135 GLY 136 136 GLU 137 137 ALA 138 138 GLU 139 139 LEU 140 140 ILE 141 141 LYS 142 142 LYS 143 143 VAL 144 144 ARG 145 145 GLU 146 146 LEU 147 147 VAL 148 148 LYS 149 149 GLU 150 150 GLY 151 151 HIS 152 152 HIS 153 153 HIS 154 154 HIS 155 155 HIS 156 156 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2M72 "Solution Structure Of Uncharacterized Thioredoxin-like Protein Pg_2175 From Porphyromonas Gingivalis" 100.00 156 100.00 100.00 4.38e-111 DBJ BAG32639 "conserved hypothetical protein [Porphyromonas gingivalis ATCC 33277]" 94.87 160 97.30 99.32 1.96e-101 DBJ BAK25401 "hypothetical protein PGTDC60_1246 [Porphyromonas gingivalis TDC60]" 94.87 160 97.97 99.32 4.33e-102 DBJ GAP81477 "AhpC/TSA family antioxidant [Porphyromonas gingivalis]" 94.87 160 98.65 99.32 2.08e-102 GB AAQ67124 "conserved hypothetical protein [Porphyromonas gingivalis W83]" 94.87 160 99.32 99.32 1.25e-102 GB AIJ34993 "hypothetical protein EG14_02570 [Porphyromonas gingivalis]" 94.87 160 97.30 99.32 1.96e-101 GB AKV65209 "Peroxiredoxin [Porphyromonas gingivalis]" 94.87 160 99.32 99.32 1.25e-102 GB ALA94602 "Peroxiredoxin [Porphyromonas gingivalis AJW4]" 94.87 160 98.65 99.32 2.08e-102 GB ALJ24608 "Peroxiredoxin [Porphyromonas gingivalis 381]" 94.87 160 97.30 99.32 1.96e-101 REF WP_004584609 "hypothetical protein [Porphyromonas gingivalis]" 94.87 160 98.65 99.32 2.08e-102 REF WP_005874961 "hypothetical protein [Porphyromonas gingivalis]" 94.87 160 99.32 99.32 1.25e-102 REF WP_012457260 "hypothetical protein [Porphyromonas gingivalis]" 94.87 160 97.30 99.32 1.96e-101 REF WP_013816004 "hypothetical protein [Porphyromonas gingivalis]" 94.87 160 97.97 99.32 4.33e-102 REF WP_018965155 "MULTISPECIES: hypothetical protein [Porphyromonas]" 94.87 160 97.30 97.97 6.37e-101 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 $PG_2175 'CFB group bacteria' 837 Bacteria . Porphyromonas gingivalis PG_2175 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 $PG_2175 '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 '10mM Na acetate buffer pH 4.5, 3mM DTT, 0.1mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PG_2175 1 mM '[U-100% 13C; U-100% 15N]' D20 10 % 'natural abundance' H20 90 % 'natural abundance' 'Na acetate buffer' 10 mM 'natural abundance' DTT 3 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '10mM Na acetate buffer pH 4.5, 3mM DTT, 0.1mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PG_2175 1 mM '[U-100% 13C; U-100% 15N]' D20 100 % 'natural abundance' 'Na acetate buffer' 10 mM 'natural abundance' DTT 3 mM 'natural abundance' EDTA 0.1 mM '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 'structure calcuation' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure calcuation' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.32 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_MDDNMR _Saveframe_category software _Name MDDNMR _Version 2.2 loop_ _Vendor _Address _Electronic_address '(MDDNMR) Orekhov, Jaravine, Kazimierczuk' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_MDDGUI _Saveframe_category software _Name MDDGUI _Version . loop_ _Vendor _Address _Electronic_address '(MDDGUI) Lemak, Gutmanas, Chitayat, Karra, Fares, Sunnerhagen, Arrowsmith' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 7.5 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SIDER _Saveframe_category software _Name SIDER _Version . loop_ _Vendor _Address _Electronic_address Hansen . http://www.biochem.ucl.ac.uk/hansen/sider/ stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.2D loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_MOLPROBITY _Saveframe_category software _Name MolProbity _Version . loop_ _Vendor _Address _Electronic_address Richardson . . 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 Avance _Field_strength 700 _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' 10 . mM pH 4.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 4.5 . 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_ _Experiment_label '15N HSQC' '13C HSQC' 'aromatic 13C HSQC' HNCO HNCACO 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 PG_2175 _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 4 ASN H H 8.459 0.002 1 2 4 4 ASN HA H 4.670 0.009 1 3 4 4 ASN HB2 H 2.619 0.008 1 4 4 4 ASN HB3 H 2.619 0.008 1 5 4 4 ASN HD21 H 6.888 0.003 1 6 4 4 ASN HD22 H 7.516 0.002 1 7 4 4 ASN C C 174.825 0.005 1 8 4 4 ASN CA C 53.062 0.006 1 9 4 4 ASN CB C 38.977 0.009 1 10 4 4 ASN CG C 176.954 0.016 1 11 4 4 ASN N N 120.029 0.015 1 12 4 4 ASN ND2 N 112.748 0.015 1 13 5 5 THR H H 8.013 0.004 1 14 5 5 THR HA H 4.198 0.007 1 15 5 5 THR HB H 4.052 0.008 1 16 5 5 THR HG2 H 1.045 0.010 1 17 5 5 THR C C 174.003 0.007 1 18 5 5 THR CA C 61.656 0.007 1 19 5 5 THR CB C 69.504 0.012 1 20 5 5 THR CG2 C 21.368 0.020 1 21 5 5 THR N N 114.941 0.021 1 22 6 6 TYR H H 8.091 0.003 1 23 6 6 TYR HA H 4.728 0.004 1 24 6 6 TYR HB2 H 3.180 0.004 2 25 6 6 TYR HB3 H 2.800 0.005 2 26 6 6 TYR HD1 H 7.096 0.007 3 27 6 6 TYR HD2 H 7.096 0.007 3 28 6 6 TYR HE1 H 6.813 0.003 3 29 6 6 TYR HE2 H 6.813 0.003 3 30 6 6 TYR C C 175.518 0.006 1 31 6 6 TYR CA C 57.113 0.042 1 32 6 6 TYR CB C 39.272 0.022 1 33 6 6 TYR CD1 C 133.159 0.027 3 34 6 6 TYR CD2 C 133.159 0.027 3 35 6 6 TYR CE1 C 118.027 0.068 3 36 6 6 TYR CE2 C 118.027 0.068 3 37 6 6 TYR N N 122.062 0.018 1 38 7 7 ALA H H 8.578 0.003 1 39 7 7 ALA HA H 4.423 0.005 1 40 7 7 ALA HB H 1.468 0.007 1 41 7 7 ALA C C 176.982 0.020 1 42 7 7 ALA CA C 52.262 0.057 1 43 7 7 ALA CB C 19.732 0.006 1 44 7 7 ALA N N 124.450 0.015 1 45 8 8 GLN HA H 4.696 0.006 1 46 8 8 GLN HB2 H 2.187 0.007 2 47 8 8 GLN HB3 H 2.025 0.004 2 48 8 8 GLN HG2 H 2.374 0.004 1 49 8 8 GLN HG3 H 2.374 0.004 1 50 8 8 GLN HE21 H 7.531 0.020 1 51 8 8 GLN HE22 H 6.887 0.002 1 52 8 8 GLN C C 175.508 0.012 1 53 8 8 GLN CA C 54.588 0.028 1 54 8 8 GLN CB C 29.593 0.030 1 55 8 8 GLN CG C 33.859 0.058 1 56 8 8 GLN CD C 180.573 0.020 1 57 8 8 GLN NE2 N 111.812 0.020 1 58 9 9 LEU H H 8.305 0.003 1 59 9 9 LEU HA H 4.474 0.009 1 60 9 9 LEU HB2 H 1.769 0.005 2 61 9 9 LEU HB3 H 1.403 0.011 2 62 9 9 LEU HG H 1.723 0.011 1 63 9 9 LEU HD1 H 1.048 0.003 2 64 9 9 LEU HD2 H 0.909 0.005 2 65 9 9 LEU C C 174.640 0.020 1 66 9 9 LEU CA C 53.028 0.003 1 67 9 9 LEU CB C 42.414 0.056 1 68 9 9 LEU CG C 27.149 0.029 1 69 9 9 LEU CD1 C 25.926 0.042 2 70 9 9 LEU CD2 C 23.900 0.063 2 71 9 9 LEU N N 122.487 0.031 1 72 10 10 PRO HA H 4.472 0.007 1 73 10 10 PRO HB2 H 2.354 0.005 2 74 10 10 PRO HB3 H 1.747 0.009 2 75 10 10 PRO HG2 H 1.766 0.004 2 76 10 10 PRO HG3 H 1.879 0.010 2 77 10 10 PRO HD2 H 3.654 0.006 2 78 10 10 PRO HD3 H 3.894 0.007 2 79 10 10 PRO C C 174.783 0.020 1 80 10 10 PRO CA C 62.210 0.054 1 81 10 10 PRO CB C 32.821 0.052 1 82 10 10 PRO CG C 27.349 0.032 1 83 10 10 PRO CD C 51.037 0.033 1 84 11 11 ALA H H 8.526 0.003 1 85 11 11 ALA HA H 4.224 0.006 1 86 11 11 ALA HB H 1.181 0.007 1 87 11 11 ALA C C 174.909 0.037 1 88 11 11 ALA CA C 52.203 0.022 1 89 11 11 ALA CB C 18.839 0.016 1 90 11 11 ALA N N 124.416 0.029 1 91 12 12 VAL H H 8.038 0.004 1 92 12 12 VAL HA H 4.223 0.006 1 93 12 12 VAL HB H 1.880 0.008 1 94 12 12 VAL HG1 H 0.890 0.005 2 95 12 12 VAL HG2 H 0.736 0.007 2 96 12 12 VAL C C 174.158 0.008 1 97 12 12 VAL CA C 60.890 0.031 1 98 12 12 VAL CB C 35.093 0.021 1 99 12 12 VAL CG1 C 22.517 0.024 2 100 12 12 VAL CG2 C 21.415 0.025 2 101 12 12 VAL N N 125.077 0.024 1 102 13 13 SER H H 8.563 0.003 1 103 13 13 SER HA H 5.237 0.004 1 104 13 13 SER HB2 H 3.706 0.006 1 105 13 13 SER HB3 H 3.706 0.006 1 106 13 13 SER C C 173.359 0.012 1 107 13 13 SER CA C 57.182 0.019 1 108 13 13 SER CB C 63.568 0.014 1 109 13 13 SER N N 121.215 0.050 1 110 14 14 LEU H H 8.897 0.003 1 111 14 14 LEU HA H 4.894 0.009 1 112 14 14 LEU HB2 H 1.743 0.007 2 113 14 14 LEU HB3 H 1.678 0.009 2 114 14 14 LEU HG H 1.426 0.012 1 115 14 14 LEU HD1 H 0.611 0.006 2 116 14 14 LEU HD2 H 1.030 0.010 2 117 14 14 LEU C C 175.011 0.007 1 118 14 14 LEU CA C 53.484 0.079 1 119 14 14 LEU CB C 44.239 0.010 1 120 14 14 LEU CG C 26.866 0.079 1 121 14 14 LEU CD1 C 26.671 0.016 2 122 14 14 LEU CD2 C 24.607 0.023 2 123 14 14 LEU N N 125.354 0.030 1 124 15 15 LYS H H 8.472 0.004 1 125 15 15 LYS HA H 5.383 0.006 1 126 15 15 LYS HB2 H 1.852 0.005 1 127 15 15 LYS HB3 H 1.852 0.005 1 128 15 15 LYS HG2 H 1.384 0.009 2 129 15 15 LYS HG3 H 1.502 0.006 2 130 15 15 LYS HD2 H 1.577 0.004 2 131 15 15 LYS HD3 H 1.495 0.006 2 132 15 15 LYS HE2 H 2.946 0.006 1 133 15 15 LYS HE3 H 2.946 0.006 1 134 15 15 LYS C C 176.965 0.011 1 135 15 15 LYS CA C 54.561 0.022 1 136 15 15 LYS CB C 35.204 0.045 1 137 15 15 LYS CG C 25.269 0.051 1 138 15 15 LYS CD C 29.168 0.036 1 139 15 15 LYS CE C 41.875 0.020 1 140 15 15 LYS N N 118.560 0.050 1 141 16 16 ASN H H 8.614 0.005 1 142 16 16 ASN HA H 5.680 0.004 1 143 16 16 ASN HB2 H 2.678 0.009 2 144 16 16 ASN HB3 H 3.767 0.005 2 145 16 16 ASN HD21 H 6.816 0.006 1 146 16 16 ASN HD22 H 8.158 0.003 1 147 16 16 ASN C C 179.104 0.008 1 148 16 16 ASN CA C 50.405 0.023 1 149 16 16 ASN CB C 40.083 0.023 1 150 16 16 ASN CG C 177.031 0.020 1 151 16 16 ASN N N 116.960 0.028 1 152 16 16 ASN ND2 N 112.403 0.043 1 153 17 17 ILE H H 7.721 0.004 1 154 17 17 ILE HA H 4.190 0.007 1 155 17 17 ILE HB H 2.087 0.008 1 156 17 17 ILE HG12 H 1.582 0.009 2 157 17 17 ILE HG13 H 1.542 0.004 2 158 17 17 ILE HG2 H 1.049 0.005 1 159 17 17 ILE HD1 H 0.975 0.001 1 160 17 17 ILE C C 176.273 0.005 1 161 17 17 ILE CA C 64.251 0.019 1 162 17 17 ILE CB C 38.499 0.026 1 163 17 17 ILE CG1 C 26.170 0.083 1 164 17 17 ILE CG2 C 18.308 0.009 1 165 17 17 ILE CD1 C 14.685 0.003 1 166 17 17 ILE N N 111.601 0.046 1 167 18 18 GLU H H 7.693 0.003 1 168 18 18 GLU HA H 4.503 0.005 1 169 18 18 GLU HB2 H 2.323 0.013 2 170 18 18 GLU HB3 H 2.053 0.007 2 171 18 18 GLU HG2 H 2.344 0.009 1 172 18 18 GLU HG3 H 2.344 0.009 1 173 18 18 GLU C C 176.758 0.012 1 174 18 18 GLU CA C 55.977 0.007 1 175 18 18 GLU CB C 29.435 0.044 1 176 18 18 GLU CG C 35.931 0.020 1 177 18 18 GLU N N 118.992 0.031 1 178 19 19 GLY H H 8.132 0.004 1 179 19 19 GLY HA2 H 3.743 0.005 2 180 19 19 GLY HA3 H 4.342 0.011 2 181 19 19 GLY C C 174.212 0.006 1 182 19 19 GLY CA C 45.220 0.033 1 183 19 19 GLY N N 107.086 0.025 1 184 20 20 LYS H H 7.953 0.003 1 185 20 20 LYS HA H 4.441 0.010 1 186 20 20 LYS HB2 H 1.821 0.007 2 187 20 20 LYS HB3 H 1.680 0.007 2 188 20 20 LYS HG2 H 1.481 0.011 2 189 20 20 LYS HG3 H 1.391 0.006 2 190 20 20 LYS HD2 H 1.671 0.010 1 191 20 20 LYS HD3 H 1.671 0.010 1 192 20 20 LYS HE2 H 2.987 0.005 1 193 20 20 LYS HE3 H 2.987 0.005 1 194 20 20 LYS C C 176.018 0.004 1 195 20 20 LYS CA C 54.990 0.024 1 196 20 20 LYS CB C 33.152 0.039 1 197 20 20 LYS CG C 25.180 0.075 1 198 20 20 LYS CD C 28.773 0.020 1 199 20 20 LYS CE C 42.379 0.020 1 200 20 20 LYS N N 122.194 0.034 1 201 21 21 THR H H 8.645 0.005 1 202 21 21 THR HA H 4.480 0.007 1 203 21 21 THR HB H 3.992 0.007 1 204 21 21 THR HG2 H 1.115 0.004 1 205 21 21 THR C C 173.994 0.001 1 206 21 21 THR CA C 63.904 0.021 1 207 21 21 THR CB C 69.032 0.012 1 208 21 21 THR CG2 C 21.961 0.024 1 209 21 21 THR N N 119.472 0.021 1 210 22 22 VAL H H 9.492 0.004 1 211 22 22 VAL HA H 4.157 0.005 1 212 22 22 VAL HB H 1.747 0.008 1 213 22 22 VAL HG1 H 0.704 0.007 2 214 22 22 VAL HG2 H 0.791 0.006 2 215 22 22 VAL C C 173.673 0.001 1 216 22 22 VAL CA C 61.070 0.070 1 217 22 22 VAL CB C 35.139 0.034 1 218 22 22 VAL CG1 C 20.869 0.027 2 219 22 22 VAL CG2 C 20.855 0.024 2 220 22 22 VAL N N 129.625 0.029 1 221 23 23 GLN H H 8.236 0.004 1 222 23 23 GLN HA H 5.055 0.005 1 223 23 23 GLN HB2 H 2.060 0.006 2 224 23 23 GLN HB3 H 1.785 0.007 2 225 23 23 GLN HG2 H 2.317 0.005 2 226 23 23 GLN HG3 H 2.241 0.007 2 227 23 23 GLN HE21 H 7.527 0.003 1 228 23 23 GLN HE22 H 6.802 0.003 1 229 23 23 GLN C C 179.045 0.008 1 230 23 23 GLN CA C 53.588 0.013 1 231 23 23 GLN CB C 29.296 0.084 1 232 23 23 GLN CG C 33.701 0.023 1 233 23 23 GLN CD C 180.248 0.020 1 234 23 23 GLN N N 123.684 0.031 1 235 23 23 GLN NE2 N 111.403 0.069 1 236 24 24 THR H H 9.264 0.003 1 237 24 24 THR HA H 3.470 0.006 1 238 24 24 THR HB H 3.693 0.009 1 239 24 24 THR HG1 H 5.551 0.010 1 240 24 24 THR HG2 H 0.062 0.005 1 241 24 24 THR C C 174.482 0.008 1 242 24 24 THR CA C 65.770 0.006 1 243 24 24 THR CB C 68.375 0.014 1 244 24 24 THR CG2 C 20.942 0.042 1 245 24 24 THR N N 117.201 0.028 1 246 25 25 ASN H H 8.653 0.003 1 247 25 25 ASN HA H 4.501 0.006 1 248 25 25 ASN HB2 H 2.337 0.008 2 249 25 25 ASN HB3 H 3.046 0.007 2 250 25 25 ASN HD21 H 6.972 0.006 1 251 25 25 ASN HD22 H 7.810 0.002 1 252 25 25 ASN C C 174.968 0.007 1 253 25 25 ASN CA C 54.142 0.042 1 254 25 25 ASN CB C 35.940 0.046 1 255 25 25 ASN CG C 177.780 0.020 1 256 25 25 ASN N N 113.441 0.030 1 257 25 25 ASN ND2 N 114.876 0.066 1 258 26 26 LYS H H 7.652 0.004 1 259 26 26 LYS HA H 4.321 0.010 1 260 26 26 LYS HB2 H 1.655 0.006 2 261 26 26 LYS HB3 H 1.977 0.010 2 262 26 26 LYS HG2 H 1.242 0.009 2 263 26 26 LYS HG3 H 1.026 0.006 2 264 26 26 LYS HD2 H 1.467 0.018 2 265 26 26 LYS HD3 H 1.452 0.011 2 266 26 26 LYS HE2 H 2.838 0.005 1 267 26 26 LYS HE3 H 2.838 0.005 1 268 26 26 LYS C C 176.470 0.002 1 269 26 26 LYS CA C 54.116 0.063 1 270 26 26 LYS CB C 31.801 0.007 1 271 26 26 LYS CG C 24.354 0.040 1 272 26 26 LYS CD C 28.126 0.013 1 273 26 26 LYS CE C 41.860 0.020 1 274 26 26 LYS N N 118.724 0.035 1 275 27 27 LEU H H 7.489 0.003 1 276 27 27 LEU HA H 4.315 0.010 1 277 27 27 LEU HB2 H 1.803 0.004 2 278 27 27 LEU HB3 H 1.094 0.006 2 279 27 27 LEU HG H 1.671 0.006 1 280 27 27 LEU HD1 H 0.797 0.005 2 281 27 27 LEU HD2 H 0.739 0.006 2 282 27 27 LEU C C 175.735 0.009 1 283 27 27 LEU CA C 55.190 0.095 1 284 27 27 LEU CB C 42.438 0.003 1 285 27 27 LEU CG C 26.525 0.020 1 286 27 27 LEU CD1 C 23.265 0.052 2 287 27 27 LEU CD2 C 24.877 0.021 2 288 27 27 LEU N N 122.384 0.036 1 289 28 28 GLU H H 8.466 0.005 1 290 28 28 GLU HA H 4.654 0.008 1 291 28 28 GLU HB2 H 2.140 0.005 1 292 28 28 GLU HB3 H 2.141 0.005 1 293 28 28 GLU HG2 H 2.305 0.009 1 294 28 28 GLU HG3 H 2.305 0.009 1 295 28 28 GLU C C 175.004 0.023 1 296 28 28 GLU CA C 55.033 0.008 1 297 28 28 GLU CB C 32.471 0.005 1 298 28 28 GLU CG C 36.033 0.033 1 299 28 28 GLU N N 118.714 0.047 1 300 29 29 ASN H H 9.180 0.003 1 301 29 29 ASN HA H 5.039 0.009 1 302 29 29 ASN HB2 H 2.806 0.011 2 303 29 29 ASN HB3 H 2.315 0.005 2 304 29 29 ASN C C 175.106 0.020 1 305 29 29 ASN CA C 52.172 0.017 1 306 29 29 ASN CB C 39.065 0.015 1 307 29 29 ASN N N 118.958 0.030 1 308 30 30 ALA H H 8.951 0.003 1 309 30 30 ALA HA H 4.118 0.011 1 310 30 30 ALA HB H 1.393 0.005 1 311 30 30 ALA C C 177.089 0.008 1 312 30 30 ALA CA C 53.000 0.006 1 313 30 30 ALA CB C 17.193 0.022 1 314 30 30 ALA N N 122.943 0.035 1 315 31 31 GLY H H 8.554 0.004 1 316 31 31 GLY HA2 H 3.895 0.005 2 317 31 31 GLY HA3 H 4.153 0.004 2 318 31 31 GLY C C 174.353 0.012 1 319 31 31 GLY CA C 45.678 0.007 1 320 31 31 GLY N N 104.221 0.019 1 321 32 32 LYS H H 7.860 0.003 1 322 32 32 LYS HA H 4.887 0.006 1 323 32 32 LYS HB2 H 2.141 0.015 2 324 32 32 LYS HB3 H 1.673 0.004 2 325 32 32 LYS HG2 H 1.534 0.015 1 326 32 32 LYS HG3 H 1.534 0.015 1 327 32 32 LYS HD2 H 1.839 0.002 2 328 32 32 LYS HD3 H 1.766 0.002 2 329 32 32 LYS HE2 H 3.041 0.008 1 330 32 32 LYS HE3 H 3.041 0.008 1 331 32 32 LYS C C 174.197 0.020 1 332 32 32 LYS CA C 53.231 0.060 1 333 32 32 LYS CB C 30.987 0.004 1 334 32 32 LYS CG C 25.177 0.020 1 335 32 32 LYS CD C 28.220 0.031 1 336 32 32 LYS CE C 41.879 0.020 1 337 32 32 LYS N N 121.270 0.034 1 338 33 33 PRO HA H 4.676 0.009 1 339 33 33 PRO HB2 H 2.334 0.009 2 340 33 33 PRO HB3 H 1.497 0.010 2 341 33 33 PRO HG2 H 1.938 0.011 1 342 33 33 PRO HG3 H 1.938 0.011 1 343 33 33 PRO HD2 H 3.148 0.007 2 344 33 33 PRO HD3 H 4.064 0.011 2 345 33 33 PRO C C 174.627 0.007 1 346 33 33 PRO CA C 63.060 0.012 1 347 33 33 PRO CB C 32.887 0.081 1 348 33 33 PRO CG C 28.779 0.037 1 349 33 33 PRO CD C 50.604 0.059 1 350 34 34 MET H H 8.911 0.003 1 351 34 34 MET HA H 5.257 0.006 1 352 34 34 MET HB2 H 1.833 0.009 1 353 34 34 MET HB3 H 1.833 0.009 1 354 34 34 MET HG2 H 2.193 0.006 2 355 34 34 MET HG3 H 2.485 0.005 2 356 34 34 MET HE H 1.874 0.004 1 357 34 34 MET C C 174.180 0.007 1 358 34 34 MET CA C 54.260 0.046 1 359 34 34 MET CB C 38.346 0.017 1 360 34 34 MET CG C 32.693 0.042 1 361 34 34 MET CE C 16.460 0.007 1 362 34 34 MET N N 116.539 0.030 1 363 35 35 ILE H H 8.742 0.004 1 364 35 35 ILE HA H 4.940 0.008 1 365 35 35 ILE HB H 1.416 0.005 1 366 35 35 ILE HG2 H 0.844 0.011 1 367 35 35 ILE HD1 H 0.892 0.009 1 368 35 35 ILE C C 174.248 0.016 1 369 35 35 ILE CA C 59.828 0.033 1 370 35 35 ILE CB C 41.280 0.057 1 371 35 35 ILE CG2 C 18.069 0.022 1 372 35 35 ILE CD1 C 15.012 0.020 1 373 35 35 ILE N N 121.194 0.027 1 374 36 36 ILE H H 9.450 0.005 1 375 36 36 ILE HA H 5.200 0.007 1 376 36 36 ILE HB H 1.891 0.007 1 377 36 36 ILE HG12 H 1.526 0.007 2 378 36 36 ILE HG13 H 1.120 0.009 2 379 36 36 ILE HG2 H 0.720 0.009 1 380 36 36 ILE HD1 H 0.821 0.011 1 381 36 36 ILE C C 175.165 0.009 1 382 36 36 ILE CA C 59.667 0.012 1 383 36 36 ILE CB C 40.323 0.001 1 384 36 36 ILE CG1 C 27.865 0.014 1 385 36 36 ILE CG2 C 18.123 0.036 1 386 36 36 ILE CD1 C 14.001 0.011 1 387 36 36 ILE N N 127.373 0.027 1 388 37 37 SER H H 9.053 0.004 1 389 37 37 SER HA H 5.641 0.005 1 390 37 37 SER HB2 H 3.334 0.009 2 391 37 37 SER HB3 H 3.549 0.008 2 392 37 37 SER C C 174.154 0.019 1 393 37 37 SER CA C 56.105 0.036 1 394 37 37 SER CB C 65.770 0.014 1 395 37 37 SER N N 121.610 0.021 1 396 38 38 PHE H H 9.507 0.004 1 397 38 38 PHE HA H 5.611 0.008 1 398 38 38 PHE HB2 H 2.808 0.008 2 399 38 38 PHE HB3 H 3.368 0.006 2 400 38 38 PHE HD1 H 7.320 0.011 3 401 38 38 PHE HD2 H 7.320 0.011 3 402 38 38 PHE HE1 H 6.806 0.010 3 403 38 38 PHE HE2 H 6.806 0.010 3 404 38 38 PHE HZ H 5.825 0.003 1 405 38 38 PHE C C 176.193 0.009 1 406 38 38 PHE CA C 57.822 0.019 1 407 38 38 PHE CB C 41.772 0.006 1 408 38 38 PHE CD1 C 131.600 0.056 3 409 38 38 PHE CD2 C 131.600 0.056 3 410 38 38 PHE CE1 C 130.651 0.053 3 411 38 38 PHE CE2 C 130.651 0.053 3 412 38 38 PHE CZ C 129.322 0.059 1 413 38 38 PHE N N 127.399 0.034 1 414 39 39 PHE H H 9.708 0.006 1 415 39 39 PHE HA H 5.665 0.009 1 416 39 39 PHE HB2 H 3.157 0.007 2 417 39 39 PHE HB3 H 2.855 0.007 2 418 39 39 PHE HD1 H 6.950 0.014 3 419 39 39 PHE HD2 H 6.950 0.014 3 420 39 39 PHE HE1 H 7.083 0.012 3 421 39 39 PHE HE2 H 7.083 0.012 3 422 39 39 PHE HZ H 7.265 0.014 1 423 39 39 PHE C C 170.599 0.007 1 424 39 39 PHE CA C 55.882 0.030 1 425 39 39 PHE CB C 44.802 0.002 1 426 39 39 PHE CD1 C 132.144 0.130 3 427 39 39 PHE CD2 C 132.144 0.130 3 428 39 39 PHE CE1 C 130.544 0.079 3 429 39 39 PHE CE2 C 130.544 0.079 3 430 39 39 PHE CZ C 128.927 0.043 1 431 39 39 PHE N N 121.140 0.025 1 432 40 40 ALA H H 6.896 0.006 1 433 40 40 ALA HA H 4.700 0.005 1 434 40 40 ALA HB H 1.299 0.004 1 435 40 40 ALA C C 178.955 0.009 1 436 40 40 ALA CA C 50.903 0.025 1 437 40 40 ALA CB C 23.212 0.037 1 438 40 40 ALA N N 118.751 0.046 1 439 41 41 THR H H 10.323 0.003 1 440 41 41 THR HA H 3.962 0.009 1 441 41 41 THR HB H 4.202 0.009 1 442 41 41 THR HG2 H 1.401 0.008 1 443 41 41 THR C C 174.103 0.003 1 444 41 41 THR CA C 65.436 0.045 1 445 41 41 THR CB C 69.548 0.066 1 446 41 41 THR CG2 C 23.285 0.041 1 447 41 41 THR N N 114.549 0.028 1 448 42 42 ASN H H 7.796 0.005 1 449 42 42 ASN HA H 4.836 0.009 1 450 42 42 ASN HB2 H 3.181 0.005 2 451 42 42 ASN HB3 H 2.750 0.006 2 452 42 42 ASN HD21 H 6.874 0.001 1 453 42 42 ASN HD22 H 7.629 0.003 1 454 42 42 ASN C C 174.368 0.020 1 455 42 42 ASN CA C 51.669 0.007 1 456 42 42 ASN CB C 37.433 0.086 1 457 42 42 ASN CG C 178.445 0.003 1 458 42 42 ASN N N 114.680 0.040 1 459 42 42 ASN ND2 N 111.898 0.040 1 460 43 43 CYS H H 7.379 0.004 1 461 43 43 CYS HA H 4.911 0.005 1 462 43 43 CYS HB2 H 3.033 0.008 2 463 43 43 CYS HB3 H 2.937 0.008 2 464 43 43 CYS C C 174.842 0.009 1 465 43 43 CYS CA C 57.422 0.007 1 466 43 43 CYS CB C 27.235 0.005 1 467 43 43 CYS N N 120.986 0.020 1 468 44 44 LYS H H 9.326 0.004 1 469 44 44 LYS HA H 4.157 0.003 1 470 44 44 LYS HB2 H 2.056 0.018 1 471 44 44 LYS HB3 H 2.056 0.018 1 472 44 44 LYS HE2 H 3.049 0.010 1 473 44 44 LYS HE3 H 3.049 0.010 1 474 44 44 LYS C C 176.206 0.020 1 475 44 44 LYS CA C 62.084 0.003 1 476 44 44 LYS CB C 29.683 0.005 1 477 44 44 LYS CE C 42.346 0.020 1 478 44 44 LYS N N 128.940 0.023 1 479 45 45 PRO HA H 4.393 0.014 1 480 45 45 PRO HB2 H 2.628 0.003 2 481 45 45 PRO HB3 H 1.820 0.006 2 482 45 45 PRO HG2 H 2.312 0.003 2 483 45 45 PRO HG3 H 2.143 0.003 2 484 45 45 PRO HD2 H 3.823 0.005 2 485 45 45 PRO HD3 H 4.426 0.009 2 486 45 45 PRO C C 178.595 0.006 1 487 45 45 PRO CA C 66.743 0.021 1 488 45 45 PRO CB C 31.915 0.050 1 489 45 45 PRO CG C 28.667 0.001 1 490 45 45 PRO CD C 50.719 0.030 1 491 46 46 CYS H H 7.274 0.003 1 492 46 46 CYS HA H 4.141 0.010 1 493 46 46 CYS HB2 H 3.723 0.010 2 494 46 46 CYS HB3 H 3.135 0.002 2 495 46 46 CYS C C 176.624 0.021 1 496 46 46 CYS CA C 62.413 0.003 1 497 46 46 CYS CB C 28.616 0.006 1 498 46 46 CYS N N 110.156 0.072 1 499 47 47 LEU H H 7.477 0.003 1 500 47 47 LEU HA H 4.037 0.011 1 501 47 47 LEU HB2 H 1.695 0.013 2 502 47 47 LEU HB3 H 2.030 0.011 2 503 47 47 LEU HG H 1.987 0.007 1 504 47 47 LEU HD1 H 0.993 0.004 2 505 47 47 LEU HD2 H 1.059 0.010 2 506 47 47 LEU C C 179.949 0.009 1 507 47 47 LEU CA C 57.560 0.015 1 508 47 47 LEU CB C 40.141 0.036 1 509 47 47 LEU CG C 27.280 0.028 1 510 47 47 LEU CD1 C 22.783 0.066 2 511 47 47 LEU CD2 C 25.292 0.058 2 512 47 47 LEU N N 119.607 0.026 1 513 48 48 ARG H H 8.334 0.003 1 514 48 48 ARG HA H 4.060 0.010 1 515 48 48 ARG HB2 H 1.925 0.014 2 516 48 48 ARG HB3 H 2.013 0.014 2 517 48 48 ARG HG2 H 1.824 0.009 1 518 48 48 ARG HG3 H 1.824 0.009 1 519 48 48 ARG HD2 H 3.274 0.009 2 520 48 48 ARG HD3 H 3.312 0.010 2 521 48 48 ARG HE H 7.882 0.003 1 522 48 48 ARG C C 178.718 0.017 1 523 48 48 ARG CA C 59.030 0.005 1 524 48 48 ARG CB C 29.563 0.007 1 525 48 48 ARG CG C 27.552 0.026 1 526 48 48 ARG CD C 43.052 0.007 1 527 48 48 ARG CZ C 160.105 0.020 1 528 48 48 ARG N N 120.141 0.028 1 529 48 48 ARG NE N 84.977 0.033 1 530 49 49 GLU H H 7.526 0.004 1 531 49 49 GLU HA H 3.322 0.013 1 532 49 49 GLU HB2 H 1.749 0.002 2 533 49 49 GLU HB3 H 0.801 0.013 2 534 49 49 GLU HG2 H 1.983 0.003 2 535 49 49 GLU HG3 H 1.844 0.016 2 536 49 49 GLU C C 177.497 0.007 1 537 49 49 GLU CA C 59.449 0.014 1 538 49 49 GLU CB C 26.739 0.008 1 539 49 49 GLU CG C 32.969 0.020 1 540 49 49 GLU N N 120.590 0.034 1 541 50 50 LEU H H 7.919 0.003 1 542 50 50 LEU HA H 3.590 0.008 1 543 50 50 LEU HB2 H 0.515 0.007 2 544 50 50 LEU HB3 H 1.539 0.010 2 545 50 50 LEU HG H 1.338 0.006 1 546 50 50 LEU HD1 H -0.086 0.004 2 547 50 50 LEU HD2 H -0.203 0.003 2 548 50 50 LEU C C 179.717 0.002 1 549 50 50 LEU CA C 57.860 0.046 1 550 50 50 LEU CB C 41.009 0.027 1 551 50 50 LEU CG C 27.176 0.025 1 552 50 50 LEU CD1 C 21.441 0.023 2 553 50 50 LEU CD2 C 25.073 0.031 2 554 50 50 LEU N N 116.601 0.053 1 555 51 51 LYS H H 8.017 0.002 1 556 51 51 LYS HA H 4.392 0.005 1 557 51 51 LYS HB2 H 2.045 0.009 1 558 51 51 LYS HB3 H 2.045 0.009 1 559 51 51 LYS HG2 H 1.567 0.003 1 560 51 51 LYS HG3 H 1.567 0.003 1 561 51 51 LYS HD2 H 1.857 0.008 1 562 51 51 LYS HD3 H 1.857 0.008 1 563 51 51 LYS HE2 H 3.026 0.005 1 564 51 51 LYS HE3 H 3.026 0.005 1 565 51 51 LYS C C 177.296 0.005 1 566 51 51 LYS CA C 58.552 0.046 1 567 51 51 LYS CB C 32.238 0.042 1 568 51 51 LYS CG C 24.804 0.020 1 569 51 51 LYS CD C 28.743 0.019 1 570 51 51 LYS CE C 42.265 0.020 1 571 51 51 LYS N N 122.801 0.042 1 572 52 52 ALA H H 7.983 0.004 1 573 52 52 ALA HA H 4.076 0.005 1 574 52 52 ALA HB H 1.444 0.007 1 575 52 52 ALA C C 181.819 0.006 1 576 52 52 ALA CA C 55.114 0.027 1 577 52 52 ALA CB C 17.495 0.029 1 578 52 52 ALA N N 123.142 0.046 1 579 53 53 ILE H H 8.053 0.003 1 580 53 53 ILE HA H 3.003 0.005 1 581 53 53 ILE HB H 1.296 0.008 1 582 53 53 ILE HG12 H 0.657 0.001 2 583 53 53 ILE HG13 H 1.726 0.008 2 584 53 53 ILE HG2 H 0.319 0.005 1 585 53 53 ILE HD1 H 0.579 0.007 1 586 53 53 ILE C C 176.831 0.008 1 587 53 53 ILE CA C 64.313 0.051 1 588 53 53 ILE CB C 38.145 0.002 1 589 53 53 ILE CG1 C 29.520 0.020 1 590 53 53 ILE CG2 C 16.583 0.012 1 591 53 53 ILE CD1 C 13.984 0.009 1 592 53 53 ILE N N 115.928 0.040 1 593 54 54 GLN H H 7.372 0.004 1 594 54 54 GLN HA H 3.582 0.007 1 595 54 54 GLN HB2 H 2.434 0.010 2 596 54 54 GLN HB3 H 2.061 0.004 2 597 54 54 GLN HG2 H 2.387 0.010 1 598 54 54 GLN HG3 H 2.387 0.010 1 599 54 54 GLN HE21 H 6.986 0.003 1 600 54 54 GLN HE22 H 7.044 0.003 1 601 54 54 GLN C C 178.015 0.006 1 602 54 54 GLN CA C 59.441 0.016 1 603 54 54 GLN CB C 27.434 0.025 1 604 54 54 GLN CG C 33.406 0.044 1 605 54 54 GLN CD C 179.333 0.016 1 606 54 54 GLN N N 122.246 0.050 1 607 54 54 GLN NE2 N 110.475 0.032 1 608 55 55 GLU H H 7.304 0.004 1 609 55 55 GLU HA H 4.064 0.011 1 610 55 55 GLU HB2 H 2.120 0.010 1 611 55 55 GLU HB3 H 2.120 0.010 1 612 55 55 GLU HG2 H 2.419 0.014 2 613 55 55 GLU HG3 H 2.582 0.010 2 614 55 55 GLU C C 177.541 0.005 1 615 55 55 GLU CA C 58.736 0.037 1 616 55 55 GLU CB C 29.914 0.027 1 617 55 55 GLU CG C 35.641 0.012 1 618 55 55 GLU N N 114.946 0.034 1 619 56 56 VAL H H 7.006 0.005 1 620 56 56 VAL HA H 4.623 0.006 1 621 56 56 VAL HB H 2.366 0.006 1 622 56 56 VAL HG1 H 0.182 0.004 2 623 56 56 VAL HG2 H 0.861 0.005 2 624 56 56 VAL C C 175.949 0.008 1 625 56 56 VAL CA C 60.472 0.014 1 626 56 56 VAL CB C 33.482 0.019 1 627 56 56 VAL CG1 C 18.873 0.007 2 628 56 56 VAL CG2 C 21.886 0.016 2 629 56 56 VAL N N 107.956 0.027 1 630 57 57 TYR H H 7.653 0.005 1 631 57 57 TYR HA H 3.647 0.005 1 632 57 57 TYR HB2 H 2.786 0.004 2 633 57 57 TYR HB3 H 3.348 0.006 2 634 57 57 TYR HD1 H 6.972 0.007 3 635 57 57 TYR HD2 H 6.972 0.007 3 636 57 57 TYR HE1 H 6.650 0.002 3 637 57 57 TYR HE2 H 6.650 0.002 3 638 57 57 TYR C C 176.660 0.006 1 639 57 57 TYR CA C 60.783 0.035 1 640 57 57 TYR CB C 38.649 0.051 1 641 57 57 TYR CD1 C 132.473 0.068 3 642 57 57 TYR CD2 C 132.473 0.068 3 643 57 57 TYR CE1 C 117.508 0.037 3 644 57 57 TYR CE2 C 117.508 0.037 3 645 57 57 TYR N N 124.202 0.023 1 646 58 58 ALA H H 8.808 0.004 1 647 58 58 ALA HA H 4.088 0.012 1 648 58 58 ALA HB H 1.347 0.011 1 649 58 58 ALA C C 180.596 0.007 1 650 58 58 ALA CA C 55.189 0.052 1 651 58 58 ALA CB C 17.417 0.016 1 652 58 58 ALA N N 119.802 0.031 1 653 59 59 ASP H H 7.614 0.004 1 654 59 59 ASP HA H 4.505 0.009 1 655 59 59 ASP HB2 H 2.909 0.017 2 656 59 59 ASP HB3 H 3.050 0.006 2 657 59 59 ASP C C 179.159 0.007 1 658 59 59 ASP CA C 57.203 0.028 1 659 59 59 ASP CB C 39.640 0.023 1 660 59 59 ASP N N 118.866 0.020 1 661 60 60 TRP H H 8.812 0.003 1 662 60 60 TRP HA H 4.473 0.009 1 663 60 60 TRP HB2 H 3.423 0.009 2 664 60 60 TRP HB3 H 2.860 0.004 2 665 60 60 TRP HD1 H 7.130 0.006 1 666 60 60 TRP HE1 H 10.462 0.001 1 667 60 60 TRP HE3 H 7.085 0.004 1 668 60 60 TRP HZ2 H 7.255 0.004 1 669 60 60 TRP HZ3 H 6.634 0.005 1 670 60 60 TRP HH2 H 7.064 0.005 1 671 60 60 TRP C C 181.140 0.011 1 672 60 60 TRP CA C 59.403 0.037 1 673 60 60 TRP CB C 29.213 0.016 1 674 60 60 TRP CD1 C 124.734 0.049 1 675 60 60 TRP CE3 C 118.008 0.034 1 676 60 60 TRP CZ2 C 114.926 0.047 1 677 60 60 TRP CZ3 C 120.394 0.016 1 678 60 60 TRP CH2 C 124.162 0.061 1 679 60 60 TRP N N 121.893 0.022 1 680 60 60 TRP NE1 N 130.052 0.039 1 681 61 61 GLN H H 9.231 0.003 1 682 61 61 GLN HA H 3.835 0.008 1 683 61 61 GLN HB2 H 2.014 0.012 2 684 61 61 GLN HB3 H 1.780 0.009 2 685 61 61 GLN HG2 H 2.042 0.008 2 686 61 61 GLN HG3 H 1.763 0.010 2 687 61 61 GLN HE21 H 7.268 0.002 1 688 61 61 GLN HE22 H 6.682 0.003 1 689 61 61 GLN C C 179.025 0.012 1 690 61 61 GLN CA C 60.916 0.052 1 691 61 61 GLN CB C 29.891 0.137 1 692 61 61 GLN CG C 33.935 0.030 1 693 61 61 GLN CD C 181.188 0.014 1 694 61 61 GLN N N 121.783 0.029 1 695 61 61 GLN NE2 N 110.821 0.074 1 696 62 62 ASP H H 8.412 0.002 1 697 62 62 ASP HA H 4.355 0.007 1 698 62 62 ASP HB2 H 2.793 0.014 2 699 62 62 ASP HB3 H 2.943 0.009 2 700 62 62 ASP C C 177.472 0.009 1 701 62 62 ASP CA C 57.449 0.035 1 702 62 62 ASP CB C 41.009 0.023 1 703 62 62 ASP N N 121.548 0.021 1 704 63 63 GLU H H 8.106 0.003 1 705 63 63 GLU HA H 4.121 0.014 1 706 63 63 GLU HB2 H 2.030 0.005 2 707 63 63 GLU HB3 H 2.215 0.003 2 708 63 63 GLU HG2 H 2.485 0.004 2 709 63 63 GLU HG3 H 2.097 0.004 2 710 63 63 GLU C C 178.265 0.010 1 711 63 63 GLU CA C 58.988 0.003 1 712 63 63 GLU CB C 30.924 0.021 1 713 63 63 GLU CG C 35.524 0.013 1 714 63 63 GLU N N 115.417 0.049 1 715 64 64 THR H H 7.902 0.003 1 716 64 64 THR HA H 4.579 0.009 1 717 64 64 THR HB H 3.981 0.008 1 718 64 64 THR HG2 H 0.979 0.006 1 719 64 64 THR C C 175.048 0.013 1 720 64 64 THR CA C 62.248 0.024 1 721 64 64 THR CB C 73.620 0.014 1 722 64 64 THR CG2 C 21.405 0.054 1 723 64 64 THR N N 103.005 0.039 1 724 65 65 GLY H H 8.541 0.003 1 725 65 65 GLY HA2 H 4.157 0.002 2 726 65 65 GLY HA3 H 3.897 0.008 2 727 65 65 GLY C C 173.734 0.011 1 728 65 65 GLY CA C 45.675 0.017 1 729 65 65 GLY N N 110.471 0.054 1 730 66 66 VAL H H 7.433 0.004 1 731 66 66 VAL HA H 4.160 0.010 1 732 66 66 VAL HB H 2.017 0.009 1 733 66 66 VAL HG1 H 0.906 0.009 2 734 66 66 VAL HG2 H 0.666 0.006 2 735 66 66 VAL C C 170.844 0.006 1 736 66 66 VAL CA C 60.981 0.064 1 737 66 66 VAL CB C 31.653 0.034 1 738 66 66 VAL CG1 C 22.629 0.020 2 739 66 66 VAL CG2 C 19.992 0.010 2 740 66 66 VAL N N 119.619 0.022 1 741 67 67 ARG H H 6.885 0.005 1 742 67 67 ARG HA H 5.238 0.009 1 743 67 67 ARG HB2 H 2.011 0.010 2 744 67 67 ARG HB3 H 1.649 0.012 2 745 67 67 ARG HG2 H 1.440 0.009 1 746 67 67 ARG HG3 H 1.440 0.009 1 747 67 67 ARG HD2 H 3.168 0.008 1 748 67 67 ARG HD3 H 3.167 0.008 1 749 67 67 ARG HE H 6.849 0.003 1 750 67 67 ARG C C 173.220 0.012 1 751 67 67 ARG CA C 53.925 0.076 1 752 67 67 ARG CB C 33.804 0.014 1 753 67 67 ARG CG C 27.666 0.023 1 754 67 67 ARG CD C 43.902 0.033 1 755 67 67 ARG CZ C 160.306 0.020 1 756 67 67 ARG N N 120.403 0.034 1 757 67 67 ARG NE N 83.017 0.036 1 758 68 68 LEU H H 8.810 0.004 1 759 68 68 LEU HA H 5.459 0.007 1 760 68 68 LEU HB2 H 1.417 0.008 2 761 68 68 LEU HB3 H 1.109 0.011 2 762 68 68 LEU HG H 1.165 0.008 1 763 68 68 LEU HD1 H -0.497 0.009 2 764 68 68 LEU HD2 H 0.359 0.007 2 765 68 68 LEU C C 174.636 0.008 1 766 68 68 LEU CA C 54.601 0.016 1 767 68 68 LEU CB C 45.216 0.001 1 768 68 68 LEU CG C 27.991 0.020 1 769 68 68 LEU CD1 C 22.349 0.009 2 770 68 68 LEU CD2 C 27.898 0.011 2 771 68 68 LEU N N 126.577 0.034 1 772 69 69 ILE H H 9.469 0.005 1 773 69 69 ILE HA H 4.640 0.015 1 774 69 69 ILE HB H 1.788 0.012 1 775 69 69 ILE HG12 H 1.435 0.006 2 776 69 69 ILE HG13 H 1.214 0.009 2 777 69 69 ILE HG2 H 0.678 0.007 1 778 69 69 ILE HD1 H 0.850 0.007 1 779 69 69 ILE C C 173.065 0.009 1 780 69 69 ILE CA C 60.414 0.014 1 781 69 69 ILE CB C 40.067 0.062 1 782 69 69 ILE CG1 C 29.122 0.016 1 783 69 69 ILE CG2 C 18.310 0.019 1 784 69 69 ILE CD1 C 16.088 0.026 1 785 69 69 ILE N N 129.905 0.032 1 786 70 70 ALA H H 9.273 0.004 1 787 70 70 ALA HA H 5.036 0.008 1 788 70 70 ALA HB H 0.941 0.012 1 789 70 70 ALA C C 175.375 0.005 1 790 70 70 ALA CA C 49.500 0.027 1 791 70 70 ALA CB C 19.405 0.042 1 792 70 70 ALA N N 133.029 0.035 1 793 71 71 VAL H H 9.428 0.003 1 794 71 71 VAL HA H 4.482 0.004 1 795 71 71 VAL HB H 1.160 0.011 1 796 71 71 VAL HG1 H 0.729 0.007 2 797 71 71 VAL HG2 H 0.418 0.004 2 798 71 71 VAL C C 174.367 0.011 1 799 71 71 VAL CA C 60.779 0.101 1 800 71 71 VAL CB C 32.666 0.028 1 801 71 71 VAL CG1 C 23.467 0.030 2 802 71 71 VAL CG2 C 20.749 0.008 2 803 71 71 VAL N N 123.813 0.030 1 804 72 72 SER H H 8.991 0.004 1 805 72 72 SER HA H 3.865 0.010 1 806 72 72 SER HB2 H 3.712 0.008 2 807 72 72 SER HB3 H 3.589 0.005 2 808 72 72 SER C C 176.426 0.020 1 809 72 72 SER CA C 56.172 0.006 1 810 72 72 SER CB C 62.901 0.004 1 811 72 72 SER N N 122.517 0.022 1 812 73 73 ILE H H 8.447 0.007 1 813 73 73 ILE HA H 4.868 0.006 1 814 73 73 ILE HB H 2.372 0.007 1 815 73 73 ILE HG2 H 1.309 0.004 1 816 73 73 ILE HD1 H 0.852 0.006 1 817 73 73 ILE C C 176.271 0.010 1 818 73 73 ILE CA C 60.100 0.036 1 819 73 73 ILE CB C 37.197 0.045 1 820 73 73 ILE CG2 C 19.060 0.015 1 821 73 73 ILE CD1 C 15.592 0.070 1 822 73 73 ILE N N 119.576 0.084 1 823 74 74 ASP H H 8.242 0.003 1 824 74 74 ASP HA H 4.199 0.004 1 825 74 74 ASP HB2 H 2.140 0.007 2 826 74 74 ASP HB3 H 1.901 0.008 2 827 74 74 ASP C C 174.491 0.009 1 828 74 74 ASP CA C 55.760 0.060 1 829 74 74 ASP CB C 41.437 0.006 1 830 74 74 ASP N N 123.410 0.032 1 831 75 75 GLU H H 8.784 0.003 1 832 75 75 GLU HA H 4.682 0.005 1 833 75 75 GLU HB2 H 2.140 0.009 2 834 75 75 GLU HB3 H 1.951 0.007 2 835 75 75 GLU HG2 H 2.334 0.012 2 836 75 75 GLU HG3 H 2.429 0.010 2 837 75 75 GLU C C 177.980 0.004 1 838 75 75 GLU CA C 55.019 0.042 1 839 75 75 GLU CB C 32.472 0.022 1 840 75 75 GLU CG C 36.221 0.045 1 841 75 75 GLU N N 120.980 0.033 1 842 76 76 GLY H H 8.923 0.003 1 843 76 76 GLY HA2 H 3.983 0.006 2 844 76 76 GLY HA3 H 3.815 0.007 2 845 76 76 GLY C C 177.210 0.007 1 846 76 76 GLY CA C 46.652 0.064 1 847 76 76 GLY N N 109.958 0.026 1 848 77 77 GLN H H 9.250 0.003 1 849 77 77 GLN HA H 4.196 0.004 1 850 77 77 GLN HB2 H 2.093 0.006 2 851 77 77 GLN HB3 H 2.150 0.004 2 852 77 77 GLN HG2 H 2.449 0.007 1 853 77 77 GLN HG3 H 2.449 0.007 1 854 77 77 GLN C C 178.298 0.022 1 855 77 77 GLN CA C 57.869 0.049 1 856 77 77 GLN CB C 28.126 0.025 1 857 77 77 GLN CG C 33.750 0.035 1 858 77 77 GLN N N 125.703 0.020 1 859 78 78 ASN H H 8.215 0.004 1 860 78 78 ASN HA H 4.453 0.006 1 861 78 78 ASN HB2 H 3.065 0.005 2 862 78 78 ASN HB3 H 2.929 0.009 2 863 78 78 ASN HD21 H 7.096 0.002 1 864 78 78 ASN HD22 H 7.764 0.002 1 865 78 78 ASN C C 177.115 0.010 1 866 78 78 ASN CA C 55.350 0.003 1 867 78 78 ASN CB C 37.864 0.006 1 868 78 78 ASN CG C 176.312 0.007 1 869 78 78 ASN N N 117.664 0.043 1 870 78 78 ASN ND2 N 113.651 0.058 1 871 79 79 ALA H H 7.523 0.004 1 872 79 79 ALA HA H 3.891 0.005 1 873 79 79 ALA HB H 1.419 0.004 1 874 79 79 ALA C C 179.621 0.007 1 875 79 79 ALA CA C 54.769 0.005 1 876 79 79 ALA CB C 18.206 0.013 1 877 79 79 ALA N N 121.741 0.036 1 878 80 80 GLN H H 7.544 0.004 1 879 80 80 GLN HA H 4.210 0.007 1 880 80 80 GLN HB2 H 2.160 0.011 2 881 80 80 GLN HB3 H 2.283 0.017 2 882 80 80 GLN HG2 H 2.476 0.007 1 883 80 80 GLN HG3 H 2.476 0.007 1 884 80 80 GLN C C 176.696 0.006 1 885 80 80 GLN CA C 57.253 0.069 1 886 80 80 GLN CB C 28.322 0.019 1 887 80 80 GLN CG C 34.010 0.019 1 888 80 80 GLN N N 114.342 0.022 1 889 81 81 LYS H H 7.547 0.005 1 890 81 81 LYS HA H 4.180 0.002 1 891 81 81 LYS HB2 H 1.692 0.001 1 892 81 81 LYS HB3 H 1.692 0.001 1 893 81 81 LYS HG2 H 1.554 0.004 2 894 81 81 LYS HG3 H 1.444 0.001 2 895 81 81 LYS C C 177.722 0.014 1 896 81 81 LYS CA C 56.848 0.040 1 897 81 81 LYS CB C 33.048 0.034 1 898 81 81 LYS N N 116.226 0.055 1 899 82 82 VAL H H 7.295 0.005 1 900 82 82 VAL HA H 3.397 0.005 1 901 82 82 VAL HB H 2.211 0.005 1 902 82 82 VAL HG1 H 1.061 0.006 2 903 82 82 VAL HG2 H 1.059 0.008 2 904 82 82 VAL C C 176.247 0.013 1 905 82 82 VAL CA C 67.258 0.011 1 906 82 82 VAL CB C 31.085 0.041 1 907 82 82 VAL CG1 C 23.721 0.028 2 908 82 82 VAL CG2 C 23.388 0.095 2 909 82 82 VAL N N 120.163 0.020 1 910 83 83 LYS H H 9.215 0.002 1 911 83 83 LYS HA H 4.158 0.011 1 912 83 83 LYS HB2 H 2.088 0.009 2 913 83 83 LYS HB3 H 1.979 0.008 2 914 83 83 LYS HG2 H 1.546 0.018 2 915 83 83 LYS HG3 H 1.682 0.003 2 916 83 83 LYS HD2 H 1.776 0.007 1 917 83 83 LYS HD3 H 1.776 0.007 1 918 83 83 LYS HE2 H 3.066 0.011 1 919 83 83 LYS HE3 H 3.066 0.011 1 920 83 83 LYS C C 174.594 0.020 1 921 83 83 LYS CA C 61.809 0.050 1 922 83 83 LYS CB C 30.317 0.006 1 923 83 83 LYS CG C 25.815 0.021 1 924 83 83 LYS CD C 29.116 0.028 1 925 83 83 LYS CE C 42.045 0.020 1 926 83 83 LYS N N 120.728 0.024 1 927 84 84 PRO HA H 4.350 0.004 1 928 84 84 PRO HB2 H 2.265 0.004 2 929 84 84 PRO HB3 H 1.764 0.005 2 930 84 84 PRO HG2 H 2.087 0.006 2 931 84 84 PRO HG3 H 2.008 0.011 2 932 84 84 PRO HD2 H 3.563 0.007 2 933 84 84 PRO HD3 H 3.641 0.004 2 934 84 84 PRO C C 179.998 0.009 1 935 84 84 PRO CA C 65.813 0.006 1 936 84 84 PRO CB C 30.283 0.060 1 937 84 84 PRO CG C 27.926 0.064 1 938 84 84 PRO CD C 49.317 0.010 1 939 85 85 LEU H H 7.000 0.005 1 940 85 85 LEU HA H 3.918 0.006 1 941 85 85 LEU HB2 H 1.572 0.006 2 942 85 85 LEU HB3 H 1.850 0.010 2 943 85 85 LEU HG H 0.985 0.008 1 944 85 85 LEU HD1 H 0.769 0.006 2 945 85 85 LEU HD2 H 0.810 0.006 2 946 85 85 LEU C C 177.888 0.020 1 947 85 85 LEU CA C 58.005 0.036 1 948 85 85 LEU CB C 42.101 0.021 1 949 85 85 LEU CG C 26.756 0.020 1 950 85 85 LEU CD1 C 26.909 0.035 2 951 85 85 LEU CD2 C 24.456 0.025 2 952 85 85 LEU N N 120.765 0.020 1 953 86 86 ALA H H 8.238 0.003 1 954 86 86 ALA HA H 2.743 0.006 1 955 86 86 ALA HB H 1.421 0.005 1 956 86 86 ALA C C 179.728 0.007 1 957 86 86 ALA CA C 54.774 0.017 1 958 86 86 ALA CB C 19.072 0.023 1 959 86 86 ALA N N 123.670 0.019 1 960 87 87 ASP H H 8.823 0.003 1 961 87 87 ASP HA H 4.279 0.009 1 962 87 87 ASP HB2 H 2.576 0.009 1 963 87 87 ASP HB3 H 2.576 0.009 1 964 87 87 ASP C C 180.431 0.008 1 965 87 87 ASP CA C 56.586 0.005 1 966 87 87 ASP CB C 39.823 0.003 1 967 87 87 ASP N N 117.639 0.028 1 968 88 88 GLY H H 8.132 0.002 1 969 88 88 GLY HA2 H 3.816 0.003 1 970 88 88 GLY HA3 H 3.816 0.003 1 971 88 88 GLY C C 175.216 0.007 1 972 88 88 GLY CA C 46.250 0.011 1 973 88 88 GLY N N 108.238 0.010 1 974 89 89 ASN H H 7.260 0.005 1 975 89 89 ASN HA H 4.602 0.008 1 976 89 89 ASN HB2 H 2.556 0.013 2 977 89 89 ASN HB3 H 1.705 0.017 2 978 89 89 ASN HD21 H 6.718 0.002 1 979 89 89 ASN HD22 H 6.952 0.004 1 980 89 89 ASN C C 175.372 0.024 1 981 89 89 ASN CA C 53.360 0.071 1 982 89 89 ASN CB C 39.822 0.028 1 983 89 89 ASN CG C 177.510 0.013 1 984 89 89 ASN N N 115.573 0.029 1 985 89 89 ASN ND2 N 112.635 0.047 1 986 90 90 GLY H H 7.633 0.002 1 987 90 90 GLY HA2 H 3.868 0.002 1 988 90 90 GLY HA3 H 3.868 0.002 1 989 90 90 GLY C C 175.095 0.047 1 990 90 90 GLY CA C 46.265 0.008 1 991 90 90 GLY N N 109.618 0.014 1 992 91 91 TRP H H 7.836 0.005 1 993 91 91 TRP HA H 4.209 0.007 1 994 91 91 TRP HB2 H 3.086 0.012 2 995 91 91 TRP HB3 H 2.423 0.012 2 996 91 91 TRP HD1 H 6.592 0.002 1 997 91 91 TRP HE1 H 9.897 0.003 1 998 91 91 TRP HZ2 H 7.155 0.004 1 999 91 91 TRP HZ3 H 6.430 0.006 1 1000 91 91 TRP HH2 H 6.149 0.003 1 1001 91 91 TRP C C 178.091 0.004 1 1002 91 91 TRP CA C 55.748 0.028 1 1003 91 91 TRP CB C 30.235 0.007 1 1004 91 91 TRP CD1 C 123.332 0.011 1 1005 91 91 TRP CZ2 C 113.889 0.021 1 1006 91 91 TRP CZ3 C 119.971 0.102 1 1007 91 91 TRP CH2 C 124.968 0.016 1 1008 91 91 TRP N N 117.678 0.055 1 1009 91 91 TRP NE1 N 126.540 0.042 1 1010 92 92 GLU H H 8.669 0.003 1 1011 92 92 GLU HA H 4.563 0.011 1 1012 92 92 GLU HB2 H 2.468 0.008 2 1013 92 92 GLU HB3 H 1.752 0.007 2 1014 92 92 GLU HG2 H 2.352 0.007 1 1015 92 92 GLU HG3 H 2.352 0.007 1 1016 92 92 GLU C C 176.086 0.018 1 1017 92 92 GLU CA C 54.856 0.045 1 1018 92 92 GLU CB C 29.863 0.035 1 1019 92 92 GLU CG C 35.832 0.020 1 1020 92 92 GLU N N 120.230 0.025 1 1021 93 93 TYR H H 6.106 0.004 1 1022 93 93 TYR HA H 4.594 0.010 1 1023 93 93 TYR HB2 H 3.194 0.007 2 1024 93 93 TYR HB3 H 2.186 0.009 2 1025 93 93 TYR HD1 H 6.006 0.005 3 1026 93 93 TYR HD2 H 6.006 0.005 3 1027 93 93 TYR HE1 H 4.967 0.007 3 1028 93 93 TYR HE2 H 4.967 0.007 3 1029 93 93 TYR C C 175.068 0.008 1 1030 93 93 TYR CA C 53.914 0.032 1 1031 93 93 TYR CB C 38.532 0.012 1 1032 93 93 TYR CD1 C 132.532 0.019 3 1033 93 93 TYR CD2 C 132.532 0.019 3 1034 93 93 TYR CE1 C 116.908 0.041 3 1035 93 93 TYR CE2 C 116.908 0.041 3 1036 93 93 TYR N N 118.809 0.023 1 1037 94 94 GLU H H 7.786 0.004 1 1038 94 94 GLU HA H 4.679 0.009 1 1039 94 94 GLU HB2 H 1.968 0.010 2 1040 94 94 GLU HB3 H 2.131 0.001 2 1041 94 94 GLU HG2 H 2.295 0.022 2 1042 94 94 GLU HG3 H 2.128 0.005 2 1043 94 94 GLU C C 175.143 0.025 1 1044 94 94 GLU CA C 56.550 0.022 1 1045 94 94 GLU CB C 30.023 0.091 1 1046 94 94 GLU CG C 35.273 0.027 1 1047 94 94 GLU N N 124.019 0.035 1 1048 95 95 VAL H H 8.851 0.003 1 1049 95 95 VAL HA H 5.525 0.006 1 1050 95 95 VAL HB H 2.142 0.004 1 1051 95 95 VAL HG1 H 1.111 0.006 2 1052 95 95 VAL HG2 H 1.205 0.004 2 1053 95 95 VAL C C 175.119 0.006 1 1054 95 95 VAL CA C 60.741 0.018 1 1055 95 95 VAL CB C 32.775 0.004 1 1056 95 95 VAL CG1 C 22.091 0.070 2 1057 95 95 VAL CG2 C 21.720 0.018 2 1058 95 95 VAL N N 128.400 0.029 1 1059 96 96 LEU H H 9.114 0.004 1 1060 96 96 LEU HA H 4.937 0.010 1 1061 96 96 LEU HB2 H 1.297 0.005 2 1062 96 96 LEU HB3 H 1.672 0.006 2 1063 96 96 LEU HD1 H 0.771 0.007 2 1064 96 96 LEU HD2 H 0.617 0.007 2 1065 96 96 LEU C C 175.463 0.029 1 1066 96 96 LEU CA C 52.474 0.030 1 1067 96 96 LEU CB C 44.256 0.070 1 1068 96 96 LEU CD1 C 23.196 0.051 2 1069 96 96 LEU CD2 C 25.400 0.008 2 1070 96 96 LEU N N 123.598 0.025 1 1071 97 97 LEU H H 8.909 0.003 1 1072 97 97 LEU HA H 4.648 0.009 1 1073 97 97 LEU HB2 H 1.988 0.012 2 1074 97 97 LEU HB3 H 1.504 0.004 2 1075 97 97 LEU HD1 H 0.918 0.007 2 1076 97 97 LEU HD2 H 0.902 0.008 2 1077 97 97 LEU C C 175.441 0.004 1 1078 97 97 LEU CA C 53.821 0.031 1 1079 97 97 LEU CB C 41.005 0.015 1 1080 97 97 LEU CD1 C 23.475 0.023 2 1081 97 97 LEU CD2 C 25.840 0.014 2 1082 97 97 LEU N N 121.684 0.023 1 1083 98 98 ASP H H 9.108 0.004 1 1084 98 98 ASP HA H 5.379 0.006 1 1085 98 98 ASP HB2 H 2.002 0.011 2 1086 98 98 ASP HB3 H 3.163 0.009 2 1087 98 98 ASP C C 179.146 0.008 1 1088 98 98 ASP CA C 52.501 0.021 1 1089 98 98 ASP CB C 41.467 0.059 1 1090 98 98 ASP N N 129.551 0.029 1 1091 99 99 SER H H 7.583 0.003 1 1092 99 99 SER HA H 4.478 0.012 1 1093 99 99 SER HB2 H 3.936 0.009 1 1094 99 99 SER HB3 H 3.936 0.009 1 1095 99 99 SER C C 174.906 0.007 1 1096 99 99 SER CA C 60.337 0.017 1 1097 99 99 SER CB C 63.159 0.032 1 1098 99 99 SER N N 113.854 0.034 1 1099 100 100 ASN H H 8.931 0.003 1 1100 100 100 ASN HA H 5.128 0.004 1 1101 100 100 ASN HB2 H 2.985 0.003 2 1102 100 100 ASN HB3 H 2.663 0.005 2 1103 100 100 ASN HD21 H 7.951 0.002 1 1104 100 100 ASN HD22 H 6.892 0.003 1 1105 100 100 ASN C C 176.301 0.007 1 1106 100 100 ASN CA C 52.293 0.006 1 1107 100 100 ASN CB C 40.019 0.011 1 1108 100 100 ASN CG C 177.759 0.021 1 1109 100 100 ASN N N 117.706 0.030 1 1110 100 100 ASN ND2 N 114.286 0.035 1 1111 101 101 GLY H H 7.809 0.004 1 1112 101 101 GLY HA2 H 3.992 0.008 1 1113 101 101 GLY HA3 H 3.992 0.008 1 1114 101 101 GLY C C 173.961 0.011 1 1115 101 101 GLY CA C 46.247 0.007 1 1116 101 101 GLY N N 109.370 0.027 1 1117 102 102 ASP H H 7.857 0.010 1 1118 102 102 ASP HA H 4.358 0.010 1 1119 102 102 ASP HB2 H 2.714 0.008 2 1120 102 102 ASP HB3 H 2.576 0.005 2 1121 102 102 ASP C C 179.226 0.021 1 1122 102 102 ASP CA C 57.949 0.027 1 1123 102 102 ASP CB C 41.956 0.070 1 1124 102 102 ASP N N 120.408 0.061 1 1125 103 103 PHE H H 11.633 0.002 1 1126 103 103 PHE HA H 4.740 0.008 1 1127 103 103 PHE HB2 H 3.061 0.007 2 1128 103 103 PHE HB3 H 3.212 0.010 2 1129 103 103 PHE HD1 H 7.130 0.010 3 1130 103 103 PHE HD2 H 7.130 0.010 3 1131 103 103 PHE HE1 H 7.029 0.006 3 1132 103 103 PHE HE2 H 7.029 0.006 3 1133 103 103 PHE HZ H 6.990 0.007 1 1134 103 103 PHE C C 177.159 0.003 1 1135 103 103 PHE CA C 58.179 0.048 1 1136 103 103 PHE CB C 38.377 0.004 1 1137 103 103 PHE CD1 C 131.155 0.056 3 1138 103 103 PHE CD2 C 131.155 0.056 3 1139 103 103 PHE CE1 C 130.794 0.077 3 1140 103 103 PHE CE2 C 130.794 0.077 3 1141 103 103 PHE CZ C 128.250 0.019 1 1142 103 103 PHE N N 128.310 0.019 1 1143 104 104 LYS H H 10.708 0.004 1 1144 104 104 LYS HA H 3.236 0.005 1 1145 104 104 LYS HB2 H 1.981 0.006 2 1146 104 104 LYS HB3 H 1.871 0.006 2 1147 104 104 LYS C C 178.501 0.014 1 1148 104 104 LYS CA C 59.627 0.051 1 1149 104 104 LYS CB C 31.783 0.009 1 1150 104 104 LYS N N 124.680 0.020 1 1151 105 105 ARG H H 8.234 0.003 1 1152 105 105 ARG HA H 4.161 0.007 1 1153 105 105 ARG HB2 H 1.965 0.007 2 1154 105 105 ARG HB3 H 1.781 0.009 2 1155 105 105 ARG HG2 H 1.533 0.006 2 1156 105 105 ARG HG3 H 1.945 0.013 2 1157 105 105 ARG HD2 H 3.177 0.003 2 1158 105 105 ARG HD3 H 3.390 0.005 2 1159 105 105 ARG HE H 7.453 0.003 1 1160 105 105 ARG C C 180.709 0.002 1 1161 105 105 ARG CA C 59.540 0.047 1 1162 105 105 ARG CB C 30.477 0.124 1 1163 105 105 ARG CG C 28.890 0.110 1 1164 105 105 ARG CD C 43.116 0.010 1 1165 105 105 ARG CZ C 159.589 0.020 1 1166 105 105 ARG N N 117.225 0.024 1 1167 105 105 ARG NE N 83.161 0.074 1 1168 106 106 ALA H H 7.784 0.004 1 1169 106 106 ALA HA H 4.147 0.004 1 1170 106 106 ALA HB H 1.523 0.007 1 1171 106 106 ALA C C 178.968 0.009 1 1172 106 106 ALA CA C 54.594 0.036 1 1173 106 106 ALA CB C 18.287 0.024 1 1174 106 106 ALA N N 123.074 0.028 1 1175 107 107 MET H H 7.611 0.004 1 1176 107 107 MET HA H 4.282 0.006 1 1177 107 107 MET HB2 H 1.548 0.012 1 1178 107 107 MET HB3 H 1.548 0.012 1 1179 107 107 MET HG2 H 1.804 0.012 2 1180 107 107 MET HG3 H 1.281 0.013 2 1181 107 107 MET HE H 0.770 0.006 1 1182 107 107 MET C C 174.904 0.010 1 1183 107 107 MET CA C 53.563 0.024 1 1184 107 107 MET CB C 31.370 0.002 1 1185 107 107 MET CG C 33.662 0.009 1 1186 107 107 MET CE C 15.008 0.040 1 1187 107 107 MET N N 113.426 0.052 1 1188 108 108 ASN H H 7.859 0.004 1 1189 108 108 ASN HA H 4.214 0.004 1 1190 108 108 ASN HB2 H 3.074 0.004 2 1191 108 108 ASN HB3 H 2.609 0.007 2 1192 108 108 ASN HD21 H 6.738 0.003 1 1193 108 108 ASN HD22 H 7.425 0.003 1 1194 108 108 ASN C C 174.393 0.010 1 1195 108 108 ASN CA C 53.938 0.017 1 1196 108 108 ASN CB C 37.254 0.019 1 1197 108 108 ASN CG C 178.292 0.008 1 1198 108 108 ASN N N 117.106 0.045 1 1199 108 108 ASN ND2 N 112.085 0.011 1 1200 109 109 VAL H H 8.007 0.004 1 1201 109 109 VAL HA H 3.726 0.007 1 1202 109 109 VAL HB H 1.322 0.009 1 1203 109 109 VAL HG1 H 0.043 0.004 2 1204 109 109 VAL HG2 H 0.315 0.005 2 1205 109 109 VAL C C 175.377 0.020 1 1206 109 109 VAL CA C 62.727 0.019 1 1207 109 109 VAL CB C 31.792 0.044 1 1208 109 109 VAL CG1 C 21.535 0.017 2 1209 109 109 VAL CG2 C 20.590 0.006 2 1210 109 109 VAL N N 119.651 0.033 1 1211 110 110 SER H H 8.951 0.002 1 1212 110 110 SER HA H 4.316 0.012 1 1213 110 110 SER HB2 H 3.752 0.005 2 1214 110 110 SER HB3 H 3.683 0.005 2 1215 110 110 SER C C 173.382 0.011 1 1216 110 110 SER CA C 57.741 0.017 1 1217 110 110 SER CB C 63.635 0.013 1 1218 110 110 SER N N 122.808 0.017 1 1219 111 111 LEU H H 7.685 0.002 1 1220 111 111 LEU HA H 4.345 0.004 1 1221 111 111 LEU HB2 H 1.437 0.004 2 1222 111 111 LEU HB3 H 1.528 0.008 2 1223 111 111 LEU HG H 1.541 0.005 1 1224 111 111 LEU HD1 H 0.900 0.005 2 1225 111 111 LEU HD2 H 0.827 0.006 2 1226 111 111 LEU C C 175.207 0.001 1 1227 111 111 LEU CA C 55.023 0.005 1 1228 111 111 LEU CB C 43.342 0.028 1 1229 111 111 LEU CG C 27.135 0.033 1 1230 111 111 LEU CD1 C 24.833 0.024 2 1231 111 111 LEU CD2 C 24.014 0.061 2 1232 111 111 LEU N N 123.879 0.017 1 1233 112 112 ILE H H 7.612 0.003 1 1234 112 112 ILE HA H 4.614 0.009 1 1235 112 112 ILE HB H 1.690 0.010 1 1236 112 112 ILE HG2 H 0.749 0.006 1 1237 112 112 ILE HD1 H 0.897 0.003 1 1238 112 112 ILE C C 173.913 0.020 1 1239 112 112 ILE CA C 57.945 0.013 1 1240 112 112 ILE CB C 39.832 0.002 1 1241 112 112 ILE CG2 C 19.308 0.037 1 1242 112 112 ILE CD1 C 16.012 0.020 1 1243 112 112 ILE N N 112.832 0.044 1 1244 113 113 PRO HA H 4.619 0.008 1 1245 113 113 PRO HB2 H 2.778 0.001 2 1246 113 113 PRO HB3 H 2.059 0.010 2 1247 113 113 PRO HG2 H 1.997 0.004 2 1248 113 113 PRO HG3 H 1.821 0.006 2 1249 113 113 PRO HD2 H 3.622 0.004 2 1250 113 113 PRO HD3 H 3.674 0.009 2 1251 113 113 PRO C C 174.724 0.020 1 1252 113 113 PRO CA C 62.974 0.001 1 1253 113 113 PRO CB C 35.464 0.006 1 1254 113 113 PRO CG C 25.372 0.014 1 1255 113 113 PRO CD C 51.316 0.062 1 1256 114 114 ALA H H 7.632 0.004 1 1257 114 114 ALA HA H 5.169 0.009 1 1258 114 114 ALA HB H 1.583 0.007 1 1259 114 114 ALA C C 175.133 0.013 1 1260 114 114 ALA CA C 51.816 0.028 1 1261 114 114 ALA CB C 22.527 0.036 1 1262 114 114 ALA N N 126.123 0.036 1 1263 115 115 VAL H H 8.621 0.003 1 1264 115 115 VAL HA H 5.587 0.010 1 1265 115 115 VAL HB H 2.035 0.005 1 1266 115 115 VAL HG1 H 1.028 0.009 2 1267 115 115 VAL HG2 H 1.062 0.008 2 1268 115 115 VAL C C 173.506 0.004 1 1269 115 115 VAL CA C 60.027 0.028 1 1270 115 115 VAL CB C 35.572 0.041 1 1271 115 115 VAL CG1 C 22.353 0.037 2 1272 115 115 VAL CG2 C 21.837 0.035 2 1273 115 115 VAL N N 121.347 0.027 1 1274 116 116 PHE H H 9.366 0.004 1 1275 116 116 PHE HA H 5.625 0.007 1 1276 116 116 PHE HB2 H 3.022 0.006 2 1277 116 116 PHE HB3 H 2.806 0.004 2 1278 116 116 PHE HD1 H 7.280 0.009 3 1279 116 116 PHE HD2 H 7.280 0.009 3 1280 116 116 PHE HE1 H 7.147 0.008 3 1281 116 116 PHE HE2 H 7.147 0.008 3 1282 116 116 PHE C C 175.842 0.006 1 1283 116 116 PHE CA C 55.997 0.047 1 1284 116 116 PHE CB C 43.024 0.003 1 1285 116 116 PHE CD1 C 131.706 0.087 3 1286 116 116 PHE CD2 C 131.706 0.087 3 1287 116 116 PHE CE1 C 131.361 0.070 3 1288 116 116 PHE CE2 C 131.361 0.070 3 1289 116 116 PHE N N 122.258 0.027 1 1290 117 117 ILE H H 8.603 0.006 1 1291 117 117 ILE HA H 5.131 0.006 1 1292 117 117 ILE HB H 1.678 0.010 1 1293 117 117 ILE HG12 H 0.846 0.008 2 1294 117 117 ILE HG13 H 1.608 0.011 2 1295 117 117 ILE HG2 H 0.655 0.004 1 1296 117 117 ILE HD1 H 0.481 0.003 1 1297 117 117 ILE C C 174.029 0.027 1 1298 117 117 ILE CA C 60.766 0.020 1 1299 117 117 ILE CB C 40.483 0.002 1 1300 117 117 ILE CG1 C 27.845 0.020 1 1301 117 117 ILE CG2 C 17.339 0.022 1 1302 117 117 ILE CD1 C 14.341 0.011 1 1303 117 117 ILE N N 119.538 0.068 1 1304 118 118 VAL H H 9.196 0.005 1 1305 118 118 VAL HA H 5.015 0.006 1 1306 118 118 VAL HB H 1.889 0.003 1 1307 118 118 VAL HG1 H 1.035 0.007 2 1308 118 118 VAL HG2 H 0.884 0.004 2 1309 118 118 VAL C C 175.865 0.001 1 1310 118 118 VAL CA C 59.452 0.025 1 1311 118 118 VAL CB C 34.291 0.026 1 1312 118 118 VAL CG1 C 21.236 0.015 2 1313 118 118 VAL CG2 C 21.287 0.036 2 1314 118 118 VAL N N 128.664 0.045 1 1315 119 119 ASP H H 9.319 0.003 1 1316 119 119 ASP HA H 4.425 0.007 1 1317 119 119 ASP HB2 H 3.287 0.006 2 1318 119 119 ASP HB3 H 2.704 0.005 2 1319 119 119 ASP C C 177.927 0.007 1 1320 119 119 ASP CA C 52.485 0.093 1 1321 119 119 ASP CB C 41.767 0.036 1 1322 119 119 ASP N N 125.150 0.023 1 1323 120 120 GLY H H 9.166 0.003 1 1324 120 120 GLY HA2 H 3.570 0.016 2 1325 120 120 GLY HA3 H 3.521 0.015 2 1326 120 120 GLY C C 173.647 0.010 1 1327 120 120 GLY CA C 46.183 0.012 1 1328 120 120 GLY N N 105.476 0.029 1 1329 121 121 ASN H H 8.207 0.003 1 1330 121 121 ASN HA H 4.928 0.005 1 1331 121 121 ASN HB2 H 2.993 0.009 2 1332 121 121 ASN HB3 H 2.853 0.006 2 1333 121 121 ASN HD21 H 7.784 0.002 1 1334 121 121 ASN HD22 H 6.950 0.002 1 1335 121 121 ASN C C 175.582 0.008 1 1336 121 121 ASN CA C 52.432 0.051 1 1337 121 121 ASN CB C 39.681 0.031 1 1338 121 121 ASN CG C 177.777 0.042 1 1339 121 121 ASN N N 116.298 0.019 1 1340 121 121 ASN ND2 N 114.488 0.027 1 1341 122 122 GLY H H 8.038 0.003 1 1342 122 122 GLY HA2 H 4.266 0.010 2 1343 122 122 GLY HA3 H 3.487 0.006 2 1344 122 122 GLY C C 173.243 0.009 1 1345 122 122 GLY CA C 45.825 0.061 1 1346 122 122 GLY N N 108.324 0.028 1 1347 123 123 LYS H H 8.319 0.003 1 1348 123 123 LYS HA H 4.581 0.005 1 1349 123 123 LYS HB2 H 1.790 0.007 2 1350 123 123 LYS HB3 H 1.619 0.009 2 1351 123 123 LYS HG2 H 1.399 0.022 2 1352 123 123 LYS HG3 H 1.239 0.005 2 1353 123 123 LYS HD2 H 1.579 0.008 1 1354 123 123 LYS HD3 H 1.579 0.008 1 1355 123 123 LYS HE2 H 2.961 0.010 1 1356 123 123 LYS HE3 H 2.961 0.010 1 1357 123 123 LYS C C 176.490 0.007 1 1358 123 123 LYS CA C 54.680 0.004 1 1359 123 123 LYS CB C 33.007 0.054 1 1360 123 123 LYS CG C 24.977 0.017 1 1361 123 123 LYS CD C 28.735 0.024 1 1362 123 123 LYS CE C 42.015 0.020 1 1363 123 123 LYS N N 120.318 0.025 1 1364 124 124 ILE H H 8.861 0.003 1 1365 124 124 ILE HA H 4.430 0.008 1 1366 124 124 ILE HB H 1.924 0.009 1 1367 124 124 ILE HG12 H 0.887 0.004 2 1368 124 124 ILE HG13 H 1.713 0.006 2 1369 124 124 ILE HG2 H 1.165 0.003 1 1370 124 124 ILE HD1 H 0.776 0.007 1 1371 124 124 ILE C C 177.303 0.019 1 1372 124 124 ILE CA C 62.482 0.043 1 1373 124 124 ILE CB C 37.657 0.012 1 1374 124 124 ILE CG1 C 28.897 0.009 1 1375 124 124 ILE CG2 C 18.991 0.027 1 1376 124 124 ILE CD1 C 14.286 0.022 1 1377 124 124 ILE N N 124.145 0.022 1 1378 125 125 VAL H H 8.577 0.004 1 1379 125 125 VAL HA H 4.653 0.010 1 1380 125 125 VAL HB H 2.493 0.008 1 1381 125 125 VAL HG1 H 0.832 0.009 2 1382 125 125 VAL HG2 H 0.819 0.008 2 1383 125 125 VAL C C 175.155 0.014 1 1384 125 125 VAL CA C 60.521 0.063 1 1385 125 125 VAL CB C 32.977 0.050 1 1386 125 125 VAL CG1 C 21.760 0.013 2 1387 125 125 VAL CG2 C 18.766 0.026 2 1388 125 125 VAL N N 118.987 0.071 1 1389 126 126 TYR H H 7.689 0.003 1 1390 126 126 TYR HA H 4.816 0.005 1 1391 126 126 TYR HB2 H 3.196 0.010 2 1392 126 126 TYR HB3 H 2.506 0.003 2 1393 126 126 TYR HD1 H 6.930 0.005 3 1394 126 126 TYR HD2 H 6.930 0.005 3 1395 126 126 TYR HE1 H 6.577 0.007 3 1396 126 126 TYR HE2 H 6.577 0.007 3 1397 126 126 TYR C C 172.978 0.009 1 1398 126 126 TYR CA C 57.932 0.023 1 1399 126 126 TYR CB C 42.882 0.091 1 1400 126 126 TYR CD1 C 132.505 0.057 3 1401 126 126 TYR CD2 C 132.505 0.057 3 1402 126 126 TYR CE1 C 117.939 0.034 3 1403 126 126 TYR CE2 C 117.939 0.034 3 1404 126 126 TYR N N 122.050 0.029 1 1405 127 127 ASN H H 7.739 0.005 1 1406 127 127 ASN HA H 5.155 0.004 1 1407 127 127 ASN HB2 H 2.371 0.006 2 1408 127 127 ASN HB3 H 2.269 0.007 2 1409 127 127 ASN HD21 H 6.645 0.005 1 1410 127 127 ASN HD22 H 6.645 0.005 1 1411 127 127 ASN C C 172.175 0.020 1 1412 127 127 ASN CA C 51.828 0.016 1 1413 127 127 ASN CB C 42.736 0.035 1 1414 127 127 ASN CG C 176.256 0.020 1 1415 127 127 ASN N N 124.458 0.040 1 1416 127 127 ASN ND2 N 112.934 0.022 1 1417 128 128 HIS H H 8.442 0.003 1 1418 128 128 HIS HA H 4.472 0.008 1 1419 128 128 HIS HB2 H 2.773 0.010 2 1420 128 128 HIS HB3 H 2.953 0.005 2 1421 128 128 HIS HD2 H 7.197 0.010 1 1422 128 128 HIS C C 173.291 0.002 1 1423 128 128 HIS CA C 55.948 0.015 1 1424 128 128 HIS CB C 32.510 0.007 1 1425 128 128 HIS CD2 C 120.618 0.052 1 1426 128 128 HIS N N 119.649 0.080 1 1427 129 129 THR H H 8.237 0.002 1 1428 129 129 THR HA H 5.040 0.008 1 1429 129 129 THR HB H 3.838 0.011 1 1430 129 129 THR HG2 H 1.095 0.006 1 1431 129 129 THR C C 174.065 0.014 1 1432 129 129 THR CA C 60.620 0.045 1 1433 129 129 THR CB C 70.615 0.003 1 1434 129 129 THR CG2 C 22.123 0.042 1 1435 129 129 THR N N 123.076 0.071 1 1436 130 130 GLY H H 8.403 0.002 1 1437 130 130 GLY HA2 H 4.454 0.017 2 1438 130 130 GLY HA3 H 3.560 0.006 2 1439 130 130 GLY C C 172.612 0.012 1 1440 130 130 GLY CA C 43.483 0.040 1 1441 130 130 GLY N N 109.396 0.026 1 1442 131 131 TYR H H 8.578 0.002 1 1443 131 131 TYR HA H 4.931 0.005 1 1444 131 131 TYR HB2 H 2.456 0.005 2 1445 131 131 TYR HB3 H 2.974 0.009 2 1446 131 131 TYR HD1 H 7.009 0.003 3 1447 131 131 TYR HD2 H 7.009 0.003 3 1448 131 131 TYR HE1 H 6.812 0.006 3 1449 131 131 TYR HE2 H 6.812 0.006 3 1450 131 131 TYR C C 173.857 0.009 1 1451 131 131 TYR CA C 58.772 0.031 1 1452 131 131 TYR CB C 41.992 0.004 1 1453 131 131 TYR CD1 C 133.107 0.055 3 1454 131 131 TYR CD2 C 133.107 0.055 3 1455 131 131 TYR CE1 C 117.775 0.060 3 1456 131 131 TYR CE2 C 117.775 0.060 3 1457 131 131 TYR N N 118.589 0.019 1 1458 132 132 THR H H 7.193 0.005 1 1459 132 132 THR HA H 4.103 0.007 1 1460 132 132 THR HB H 3.828 0.007 1 1461 132 132 THR HG2 H 1.095 0.012 1 1462 132 132 THR C C 171.416 0.014 1 1463 132 132 THR CA C 59.561 0.037 1 1464 132 132 THR CB C 70.663 0.076 1 1465 132 132 THR CG2 C 21.133 0.005 1 1466 132 132 THR N N 123.208 0.029 1 1467 133 133 GLU H H 8.382 0.003 1 1468 133 133 GLU HA H 3.809 0.009 1 1469 133 133 GLU HB2 H 1.969 0.006 1 1470 133 133 GLU HB3 H 1.969 0.006 1 1471 133 133 GLU HG2 H 2.370 0.006 1 1472 133 133 GLU HG3 H 2.370 0.006 1 1473 133 133 GLU C C 177.347 0.004 1 1474 133 133 GLU CA C 58.737 0.008 1 1475 133 133 GLU CB C 29.157 0.033 1 1476 133 133 GLU CG C 35.669 0.020 1 1477 133 133 GLU N N 123.118 0.019 1 1478 134 134 GLY H H 8.185 0.004 1 1479 134 134 GLY HA2 H 3.964 0.005 2 1480 134 134 GLY HA3 H 4.288 0.006 2 1481 134 134 GLY C C 177.490 0.047 1 1482 134 134 GLY CA C 45.465 0.011 1 1483 134 134 GLY N N 114.665 0.018 1 1484 135 135 GLY H H 9.018 0.003 1 1485 135 135 GLY HA2 H 3.910 0.006 2 1486 135 135 GLY HA3 H 3.988 0.007 2 1487 135 135 GLY C C 176.161 0.010 1 1488 135 135 GLY CA C 46.742 0.122 1 1489 135 135 GLY N N 110.541 0.021 1 1490 136 136 GLU H H 10.760 0.004 1 1491 136 136 GLU HA H 4.413 0.008 1 1492 136 136 GLU HB2 H 2.404 0.008 2 1493 136 136 GLU HB3 H 2.259 0.012 2 1494 136 136 GLU C C 176.984 0.006 1 1495 136 136 GLU CA C 58.956 0.027 1 1496 136 136 GLU CB C 27.378 0.006 1 1497 136 136 GLU N N 123.528 0.021 1 1498 137 137 ALA H H 8.011 0.004 1 1499 137 137 ALA HA H 4.289 0.004 1 1500 137 137 ALA HB H 1.560 0.004 1 1501 137 137 ALA C C 180.111 0.008 1 1502 137 137 ALA CA C 54.647 0.022 1 1503 137 137 ALA CB C 18.355 0.017 1 1504 137 137 ALA N N 124.957 0.051 1 1505 138 138 GLU H H 7.509 0.003 1 1506 138 138 GLU HA H 3.891 0.007 1 1507 138 138 GLU HB2 H 1.955 0.006 1 1508 138 138 GLU HB3 H 1.955 0.006 1 1509 138 138 GLU HG2 H 2.280 0.006 2 1510 138 138 GLU HG3 H 2.217 0.005 2 1511 138 138 GLU C C 178.320 0.010 1 1512 138 138 GLU CA C 58.320 0.026 1 1513 138 138 GLU CB C 29.997 0.013 1 1514 138 138 GLU CG C 36.173 0.020 1 1515 138 138 GLU N N 115.858 0.026 1 1516 139 139 LEU H H 7.268 0.003 1 1517 139 139 LEU HA H 3.639 0.006 1 1518 139 139 LEU HB2 H 1.100 0.010 2 1519 139 139 LEU HB3 H 2.213 0.006 2 1520 139 139 LEU HG H 1.859 0.004 1 1521 139 139 LEU HD1 H 1.057 0.007 2 1522 139 139 LEU HD2 H 0.785 0.006 2 1523 139 139 LEU C C 177.861 0.010 1 1524 139 139 LEU CA C 56.736 0.025 1 1525 139 139 LEU CB C 41.191 0.023 1 1526 139 139 LEU CG C 27.010 0.048 1 1527 139 139 LEU CD1 C 25.593 0.020 2 1528 139 139 LEU CD2 C 23.418 0.137 2 1529 139 139 LEU N N 115.828 0.050 1 1530 140 140 ILE H H 6.357 0.004 1 1531 140 140 ILE HA H 3.446 0.005 1 1532 140 140 ILE HB H -0.586 0.009 1 1533 140 140 ILE HG12 H 0.168 0.006 2 1534 140 140 ILE HG13 H 0.541 0.016 2 1535 140 140 ILE HG2 H 0.761 0.009 1 1536 140 140 ILE HD1 H 0.034 0.005 1 1537 140 140 ILE C C 176.085 0.008 1 1538 140 140 ILE CA C 58.843 0.011 1 1539 140 140 ILE CB C 36.427 0.023 1 1540 140 140 ILE CG1 C 27.800 0.008 1 1541 140 140 ILE CG2 C 18.533 0.023 1 1542 140 140 ILE CD1 C 13.375 0.016 1 1543 140 140 ILE N N 115.259 0.019 1 1544 141 141 LYS H H 7.142 0.003 1 1545 141 141 LYS HA H 3.828 0.006 1 1546 141 141 LYS HB2 H 1.750 0.011 1 1547 141 141 LYS HB3 H 1.750 0.011 1 1548 141 141 LYS HG2 H 1.447 0.004 2 1549 141 141 LYS HG3 H 1.234 0.003 2 1550 141 141 LYS HD2 H 1.604 0.002 1 1551 141 141 LYS HD3 H 1.604 0.002 1 1552 141 141 LYS HE2 H 2.953 0.010 2 1553 141 141 LYS HE3 H 2.890 0.005 2 1554 141 141 LYS C C 178.695 0.008 1 1555 141 141 LYS CA C 60.198 0.088 1 1556 141 141 LYS CB C 32.514 0.019 1 1557 141 141 LYS CG C 24.946 0.052 1 1558 141 141 LYS CD C 29.526 0.045 1 1559 141 141 LYS CE C 41.790 0.007 1 1560 141 141 LYS N N 123.581 0.028 1 1561 142 142 LYS H H 7.170 0.004 1 1562 142 142 LYS HA H 4.048 0.010 1 1563 142 142 LYS HB2 H 1.501 0.001 1 1564 142 142 LYS HB3 H 1.499 0.010 1 1565 142 142 LYS HG2 H 1.123 0.009 2 1566 142 142 LYS HG3 H 0.931 0.017 2 1567 142 142 LYS HD2 H 1.618 0.007 1 1568 142 142 LYS HD3 H 1.618 0.007 1 1569 142 142 LYS HE2 H 2.708 0.010 1 1570 142 142 LYS HE3 H 2.708 0.010 1 1571 142 142 LYS C C 178.607 0.010 1 1572 142 142 LYS CA C 57.133 0.054 1 1573 142 142 LYS CB C 30.271 0.003 1 1574 142 142 LYS CG C 24.239 0.006 1 1575 142 142 LYS CD C 30.264 0.038 1 1576 142 142 LYS CE C 41.720 0.004 1 1577 142 142 LYS N N 117.930 0.029 1 1578 143 143 VAL H H 7.940 0.002 1 1579 143 143 VAL HA H 3.320 0.007 1 1580 143 143 VAL HB H 1.937 0.009 1 1581 143 143 VAL HG1 H 0.767 0.010 2 1582 143 143 VAL HG2 H 0.739 0.011 2 1583 143 143 VAL C C 177.590 0.006 1 1584 143 143 VAL CA C 67.448 0.019 1 1585 143 143 VAL CB C 31.302 0.004 1 1586 143 143 VAL CG1 C 23.504 0.020 2 1587 143 143 VAL CG2 C 21.471 0.041 2 1588 143 143 VAL N N 118.802 0.037 1 1589 144 144 ARG H H 8.492 0.003 1 1590 144 144 ARG HA H 3.708 0.006 1 1591 144 144 ARG HB2 H 1.745 0.006 1 1592 144 144 ARG HB3 H 1.745 0.006 1 1593 144 144 ARG HG2 H 1.521 0.005 2 1594 144 144 ARG HG3 H 1.372 0.010 2 1595 144 144 ARG HD2 H 2.882 0.004 2 1596 144 144 ARG HD3 H 2.929 0.007 2 1597 144 144 ARG HE H 8.364 0.005 1 1598 144 144 ARG C C 178.924 0.009 1 1599 144 144 ARG CA C 60.256 0.043 1 1600 144 144 ARG CB C 30.220 0.006 1 1601 144 144 ARG CG C 29.188 0.002 1 1602 144 144 ARG CD C 43.437 0.013 1 1603 144 144 ARG CZ C 159.421 0.020 1 1604 144 144 ARG N N 117.949 0.017 1 1605 144 144 ARG NE N 86.842 0.042 1 1606 145 145 GLU H H 7.438 0.003 1 1607 145 145 GLU HA H 3.988 0.009 1 1608 145 145 GLU HB2 H 2.174 0.013 2 1609 145 145 GLU HB3 H 2.217 0.014 2 1610 145 145 GLU HG2 H 2.490 0.006 2 1611 145 145 GLU HG3 H 2.221 0.008 2 1612 145 145 GLU C C 178.729 0.014 1 1613 145 145 GLU CA C 58.947 0.051 1 1614 145 145 GLU CB C 29.598 0.007 1 1615 145 145 GLU CG C 36.083 0.037 1 1616 145 145 GLU N N 118.177 0.023 1 1617 146 146 LEU H H 7.840 0.003 1 1618 146 146 LEU HA H 4.201 0.005 1 1619 146 146 LEU HB2 H 2.079 0.005 2 1620 146 146 LEU HB3 H 1.695 0.004 2 1621 146 146 LEU HG H 2.036 0.010 1 1622 146 146 LEU HD1 H 0.991 0.010 2 1623 146 146 LEU HD2 H 0.770 0.009 2 1624 146 146 LEU C C 179.613 0.007 1 1625 146 146 LEU CA C 56.875 0.035 1 1626 146 146 LEU CB C 42.336 0.030 1 1627 146 146 LEU CG C 26.242 0.005 1 1628 146 146 LEU CD1 C 22.772 0.018 2 1629 146 146 LEU CD2 C 26.800 0.051 2 1630 146 146 LEU N N 118.405 0.051 1 1631 147 147 VAL H H 7.818 0.003 1 1632 147 147 VAL HA H 4.144 0.016 1 1633 147 147 VAL HB H 2.313 0.008 1 1634 147 147 VAL HG1 H 1.035 0.006 2 1635 147 147 VAL HG2 H 1.031 0.008 2 1636 147 147 VAL C C 177.093 0.014 1 1637 147 147 VAL CA C 63.374 0.042 1 1638 147 147 VAL CB C 32.008 0.013 1 1639 147 147 VAL CG1 C 21.020 0.205 2 1640 147 147 VAL CG2 C 21.325 0.099 2 1641 147 147 VAL N N 114.804 0.025 1 1642 148 148 LYS H H 7.811 0.004 1 1643 148 148 LYS HA H 4.152 0.005 1 1644 148 148 LYS HB2 H 1.902 0.006 1 1645 148 148 LYS HB3 H 1.902 0.006 1 1646 148 148 LYS HG2 H 1.450 0.007 2 1647 148 148 LYS HG3 H 1.523 0.002 2 1648 148 148 LYS HD2 H 1.693 0.008 1 1649 148 148 LYS HD3 H 1.693 0.008 1 1650 148 148 LYS HE2 H 2.976 0.002 1 1651 148 148 LYS HE3 H 2.976 0.002 1 1652 148 148 LYS C C 177.623 0.009 1 1653 148 148 LYS CA C 57.966 0.018 1 1654 148 148 LYS CB C 32.445 0.008 1 1655 148 148 LYS CG C 24.929 0.027 1 1656 148 148 LYS CD C 29.110 0.020 1 1657 148 148 LYS CE C 42.108 0.020 1 1658 148 148 LYS N N 121.535 0.032 1 1659 149 149 GLU H H 8.106 0.004 1 1660 149 149 GLU HA H 4.235 0.009 1 1661 149 149 GLU HB2 H 2.090 0.004 2 1662 149 149 GLU HB3 H 2.043 0.002 2 1663 149 149 GLU HG2 H 2.379 0.001 1 1664 149 149 GLU HG3 H 2.379 0.001 1 1665 149 149 GLU C C 177.424 0.014 1 1666 149 149 GLU CA C 57.211 0.013 1 1667 149 149 GLU CB C 29.753 0.012 1 1668 149 149 GLU CG C 35.849 0.020 1 1669 149 149 GLU N N 119.742 0.021 1 1670 150 150 GLY H H 8.159 0.003 1 1671 150 150 GLY HA2 H 3.982 0.005 2 1672 150 150 GLY HA3 H 3.849 0.004 2 1673 150 150 GLY C C 174.247 0.011 1 1674 150 150 GLY CA C 45.477 0.007 1 1675 150 150 GLY N N 108.215 0.016 1 1676 151 151 HIS H H 8.172 0.004 1 1677 151 151 HIS C C 174.561 0.020 1 1678 151 151 HIS CA C 55.467 0.020 1 1679 151 151 HIS CB C 28.982 0.020 1 1680 151 151 HIS N N 117.714 0.016 1 1681 155 155 HIS HA H 4.652 0.005 1 1682 155 155 HIS C C 173.557 0.003 1 1683 155 155 HIS CA C 55.602 0.010 1 1684 155 155 HIS CB C 29.486 0.020 1 1685 156 156 HIS H H 8.358 0.003 1 1686 156 156 HIS HA H 4.446 0.020 1 1687 156 156 HIS HB2 H 3.138 0.020 2 1688 156 156 HIS HB3 H 3.226 0.020 2 1689 156 156 HIS C C 178.849 0.020 1 1690 156 156 HIS CA C 57.143 0.020 1 1691 156 156 HIS CB C 29.671 0.020 1 1692 156 156 HIS N N 125.438 0.012 1 stop_ save_