data_16329 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C chemical shift assignments for the oxidised form of the DsbA oxidoreductase from Staphylococcus aureus ; _BMRB_accession_number 16329 _BMRB_flat_file_name bmr16329.str _Entry_type original _Submission_date 2009-06-03 _Accession_date 2009-06-03 _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 Williams Martin L. . 2 Chalmers David K. . 3 Martin Jennifer L. . 4 Scanlon Martin J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 836 "13C chemical shifts" 672 "15N chemical shifts" 168 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-20 update BMRB 'complete entry citation' 2009-12-11 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16330 'SaDsbA Oxidoreductase, Reduced Form' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone and side chain 1H, 15N and 13C assignments for the oxidised and reduced forms of the oxidoreductase protein DsbA from Staphylococcus aureus.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19936968 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Williams Martin L. . 2 Chalmers David K. . 3 Martin Jennifer L. . 4 Scanlon Martin J. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 4 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 25 _Page_last 28 _Year 2010 _Details . loop_ _Keyword 'Bacterial oxidoreductase' 'Disulfide formation' DsbA 'Gram positive' 'Staphylococcus aureus' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DsbA monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DsbA monomer' $SaDsbA_oxidoreductase stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Catalysis of post-translational disulfide bond formation' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SaDsbA_oxidoreductase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SaDsbA_oxidoreductase _Molecular_mass 21633 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Thiol:disulfide oxidoreductase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 186 _Mol_residue_sequence ; MASATTSSKNGKPLVVVYGD YKCPYCKELDEKVMPKLRKN YIDNHKVEYQFVNLAFLGKD SIVGSRASHAVLMYAPKSFL DFQKQLFAAQQDENKEWLTK ELLDKHIKQLHLDKETENKI IKDYKTKDSKSWKAAEKDKK IAKDNHIKTTPTAFINGEKV EDPYDYESYEKLLKDKIKLE HHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 4 MET 2 5 ALA 3 6 SER 4 7 ALA 5 8 THR 6 9 THR 7 10 SER 8 11 SER 9 12 LYS 10 13 ASN 11 14 GLY 12 15 LYS 13 16 PRO 14 17 LEU 15 18 VAL 16 19 VAL 17 20 VAL 18 21 TYR 19 22 GLY 20 23 ASP 21 24 TYR 22 25 LYS 23 26 CYS 24 27 PRO 25 28 TYR 26 29 CYS 27 30 LYS 28 31 GLU 29 32 LEU 30 33 ASP 31 34 GLU 32 35 LYS 33 36 VAL 34 37 MET 35 38 PRO 36 39 LYS 37 40 LEU 38 41 ARG 39 42 LYS 40 43 ASN 41 44 TYR 42 45 ILE 43 46 ASP 44 47 ASN 45 48 HIS 46 49 LYS 47 50 VAL 48 51 GLU 49 52 TYR 50 53 GLN 51 54 PHE 52 55 VAL 53 56 ASN 54 57 LEU 55 58 ALA 56 59 PHE 57 60 LEU 58 61 GLY 59 62 LYS 60 63 ASP 61 64 SER 62 65 ILE 63 66 VAL 64 67 GLY 65 68 SER 66 69 ARG 67 70 ALA 68 71 SER 69 72 HIS 70 73 ALA 71 74 VAL 72 75 LEU 73 76 MET 74 77 TYR 75 78 ALA 76 79 PRO 77 80 LYS 78 81 SER 79 82 PHE 80 83 LEU 81 84 ASP 82 85 PHE 83 86 GLN 84 87 LYS 85 88 GLN 86 89 LEU 87 90 PHE 88 91 ALA 89 92 ALA 90 93 GLN 91 94 GLN 92 95 ASP 93 96 GLU 94 97 ASN 95 98 LYS 96 99 GLU 97 100 TRP 98 101 LEU 99 102 THR 100 103 LYS 101 104 GLU 102 105 LEU 103 106 LEU 104 107 ASP 105 108 LYS 106 109 HIS 107 110 ILE 108 111 LYS 109 112 GLN 110 113 LEU 111 114 HIS 112 115 LEU 113 116 ASP 114 117 LYS 115 118 GLU 116 119 THR 117 120 GLU 118 121 ASN 119 122 LYS 120 123 ILE 121 124 ILE 122 125 LYS 123 126 ASP 124 127 TYR 125 128 LYS 126 129 THR 127 130 LYS 128 131 ASP 129 132 SER 130 133 LYS 131 134 SER 132 135 TRP 133 136 LYS 134 137 ALA 135 138 ALA 136 139 GLU 137 140 LYS 138 141 ASP 139 142 LYS 140 143 LYS 141 144 ILE 142 145 ALA 143 146 LYS 144 147 ASP 145 148 ASN 146 149 HIS 147 150 ILE 148 151 LYS 149 152 THR 150 153 THR 151 154 PRO 152 155 THR 153 156 ALA 154 157 PHE 155 158 ILE 156 159 ASN 157 160 GLY 158 161 GLU 159 162 LYS 160 163 VAL 161 164 GLU 162 165 ASP 163 166 PRO 164 167 TYR 165 168 ASP 166 169 TYR 167 170 GLU 168 171 SER 169 172 TYR 170 173 GLU 171 174 LYS 172 175 LEU 173 176 LEU 174 177 LYS 175 178 ASP 176 179 LYS 177 180 ILE 178 181 LYS 179 182 LEU 180 183 GLU 181 184 HIS 182 185 HIS 183 186 HIS 184 187 HIS 185 188 HIS 186 189 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16330 SaDsbA_Oxidoreductase 100.00 186 100.00 100.00 1.09e-131 PDB 3BCI "Crystal Structure Of Staphylococcus Aureus Dsba" 100.00 186 100.00 100.00 1.09e-131 PDB 3BCK "Crystal Structure Of Staphylococcus Aureus Dsba T153v" 100.00 186 99.46 99.46 6.31e-131 PDB 3BD2 "Crystal Structure Of Staphylococcus Aureus Dsba E96q" 100.00 186 99.46 100.00 2.63e-131 DBJ BAB43499 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus N315]" 94.62 199 99.43 100.00 5.74e-123 DBJ BAB58571 "putative protein-disulfide isomerase [Staphylococcus aureus subsp. aureus Mu50]" 94.62 199 99.43 100.00 5.74e-123 DBJ BAB96196 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus MW2]" 94.62 199 99.43 100.00 5.74e-123 DBJ BAF68580 "protein-disulfide isomerase [Staphylococcus aureus subsp. aureus str. Newman]" 94.62 199 100.00 100.00 3.25e-123 DBJ BAF79276 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus Mu3]" 94.62 199 99.43 100.00 5.74e-123 EMBL CAG41479 "putative lipoprotein [Staphylococcus aureus subsp. aureus MRSA252]" 94.62 199 98.86 99.43 2.51e-122 EMBL CAG44113 "putative lipoprotein [Staphylococcus aureus subsp. aureus MSSA476]" 94.62 199 99.43 100.00 5.74e-123 EMBL CAI81978 "probable lipoprotein [Staphylococcus aureus RF122]" 94.62 199 99.43 100.00 5.74e-123 EMBL CAQ50840 "lipoprotein, putative [Staphylococcus aureus subsp. aureus ST398]" 94.62 199 98.30 99.43 2.66e-121 EMBL CBI50404 "putative lipoprotein [Staphylococcus aureus subsp. aureus TW20]" 94.62 199 100.00 100.00 3.25e-123 GB AAG41993 "disulfide bond protein A [Staphylococcus aureus]" 94.62 199 100.00 100.00 3.25e-123 GB AAW37232 "lipoprotein, putative [Staphylococcus aureus subsp. aureus COL]" 94.62 199 100.00 100.00 3.25e-123 GB ABD21498 "putative lipoprotein [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 94.62 199 100.00 100.00 3.25e-123 GB ABD31702 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus NCTC 8325]" 94.62 199 100.00 100.00 3.25e-123 GB ABQ50211 "Protein-disulfide isomerase-like protein [Staphylococcus aureus subsp. aureus JH9]" 94.62 199 99.43 100.00 5.74e-123 REF WP_000162799 "hypothetical protein [Staphylococcus aureus]" 94.62 199 98.86 99.43 3.19e-122 REF WP_000162803 "protein disulfide-isomerase [Staphylococcus aureus]" 94.62 199 98.86 100.00 1.66e-122 REF WP_000162804 "protein disulfide-isomerase [Staphylococcus aureus]" 94.62 199 98.86 99.43 2.51e-122 REF WP_000162805 "protein disulfide-isomerase [Staphylococcus aureus]" 94.62 199 98.86 100.00 3.84e-122 REF WP_000162807 "protein disulfide-isomerase [Staphylococcus aureus]" 94.62 199 98.30 99.43 2.66e-121 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SaDsbA_oxidoreductase 'Staphylococcus aureus' 1290 Bacteria . Staphylococcus aureus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $SaDsbA_oxidoreductase 'recombinant technology' . Escherichia coli BL21 DE3 pET21a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10mM HEPES, 50mM NaCl, pH 6.8' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SaDsbA_oxidoreductase 0.24 mM '[U-95% 13C; U-90% 15N]' HEPES 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard 'University of California, San Francisco' . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details Cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details Cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_C(CO)NH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_(HB)CB(CGCD)HD_11 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $sample_1 save_ save_(HB)CB(CGCDCE)HE_12 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _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' 50 . mM pH 6.8 . pH pressure 1 . atm temperature 318 . 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 $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HNCACO' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D C(CO)NH-TOCSY' (HB)CB(CGCD)HD (HB)CB(CGCDCE)HE stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'DsbA monomer' _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 12 9 LYS HA H 4.369 0.004 1 2 12 9 LYS HB2 H 1.872 0.007 2 3 12 9 LYS HB3 H 1.746 0.003 2 4 12 9 LYS HG2 H 1.442 0.004 2 5 12 9 LYS CA C 56.428 0.006 1 6 12 9 LYS CB C 33.424 0.004 1 7 12 9 LYS CG C 24.496 0 1 8 13 10 ASN H H 7.968 0.003 1 9 13 10 ASN HA H 4.504 0.003 1 10 13 10 ASN HB2 H 2.844 0.002 2 11 13 10 ASN HB3 H 2.712 0.002 2 12 13 10 ASN C C 176.292 0 1 13 13 10 ASN CA C 55.455 0.519 1 14 13 10 ASN CB C 41.216 0.015 1 15 13 10 ASN N N 125.492 0.019 1 16 14 11 GLY H H 8.159 0.003 1 17 14 11 GLY HA2 H 3.983 0.004 2 18 14 11 GLY HA3 H 3.908 0.003 2 19 14 11 GLY C C 174.092 0.046 1 20 14 11 GLY CA C 45.451 0.033 1 21 14 11 GLY N N 113.571 0.057 1 22 15 12 LYS H H 8.030 0.079 1 23 15 12 LYS C C 174.210 0 1 24 15 12 LYS CA C 54.517 0 1 25 15 12 LYS CB C 33.133 0.018 1 26 15 12 LYS N N 121.632 0.098 1 27 16 13 PRO HA H 4.684 0.105 1 28 16 13 PRO HB2 H 2.030 0.007 2 29 16 13 PRO HB3 H 1.587 0.006 2 30 16 13 PRO C C 173.687 0.033 1 31 16 13 PRO CA C 63.093 0.029 1 32 16 13 PRO CB C 32.546 0.082 1 33 17 14 LEU H H 8.206 0.004 1 34 17 14 LEU HA H 4.989 0.007 1 35 17 14 LEU HB2 H 1.781 0.01 2 36 17 14 LEU HB3 H 1.460 0.011 2 37 17 14 LEU HD1 H 0.752 0.01 2 38 17 14 LEU HG H 1.328 0.004 1 39 17 14 LEU C C 175.752 0.033 1 40 17 14 LEU CA C 53.710 0.034 1 41 17 14 LEU CB C 44.601 0.043 1 42 17 14 LEU CD1 C 25.588 0 2 43 17 14 LEU CD2 C 23.139 0 2 44 17 14 LEU CG C 27.443 0 1 45 17 14 LEU N N 123.403 0.043 1 46 18 15 VAL H H 9.202 0.005 1 47 18 15 VAL HA H 4.900 0.007 1 48 18 15 VAL HB H 2.347 0.008 1 49 18 15 VAL HG1 H 1.109 0.007 2 50 18 15 VAL HG2 H 1.020 0.031 2 51 18 15 VAL C C 173.778 0.016 1 52 18 15 VAL CA C 61.166 0.03 1 53 18 15 VAL CB C 33.087 0.031 1 54 18 15 VAL CG1 C 20.323 0.047 2 55 18 15 VAL CG2 C 20.690 0 2 56 18 15 VAL N N 129.347 0.069 1 57 19 16 VAL H H 9.192 0.007 1 58 19 16 VAL HA H 5.119 0.004 1 59 19 16 VAL HB H 1.826 0.014 1 60 19 16 VAL HG1 H 0.739 0.004 2 61 19 16 VAL HG2 H 0.462 0.169 2 62 19 16 VAL C C 175.302 0.034 1 63 19 16 VAL CA C 60.241 0.067 1 64 19 16 VAL CB C 34.500 0.033 1 65 19 16 VAL CG1 C 21.602 0 2 66 19 16 VAL CG2 C 21.578 0 2 67 19 16 VAL N N 127.361 0.071 1 68 20 17 VAL H H 8.562 0.01 1 69 20 17 VAL HA H 4.773 0.008 1 70 20 17 VAL HB H 2.247 0.01 1 71 20 17 VAL HG1 H 1.225 0.009 2 72 20 17 VAL HG2 H 1.102 0.007 2 73 20 17 VAL C C 173.850 0.008 1 74 20 17 VAL CA C 61.463 0.053 1 75 20 17 VAL CB C 35.331 0.036 1 76 20 17 VAL CG1 C 21.588 0.102 2 77 20 17 VAL CG2 C 21.690 0.057 2 78 20 17 VAL N N 126.104 0.041 1 79 21 18 TYR H H 9.115 0.006 1 80 21 18 TYR HA H 5.139 0.006 1 81 21 18 TYR HB2 H 2.901 0.006 2 82 21 18 TYR HB3 H 2.614 0.008 2 83 21 18 TYR C C 177.289 0.023 1 84 21 18 TYR CA C 56.065 0.044 1 85 21 18 TYR CB C 39.703 0.021 1 86 21 18 TYR N N 124.796 0.039 1 87 22 19 GLY H H 8.393 0.006 1 88 22 19 GLY HA2 H 4.420 0.027 2 89 22 19 GLY HA3 H 4.346 0.009 2 90 22 19 GLY C C 169.974 0.006 1 91 22 19 GLY CA C 46.839 0.044 1 92 22 19 GLY N N 107.914 0.034 1 93 23 20 ASP H H 7.174 0.005 1 94 23 20 ASP HA H 4.866 0.005 1 95 23 20 ASP HB2 H 3.147 0.012 2 96 23 20 ASP HB3 H 2.584 0.006 2 97 23 20 ASP C C 178.557 0.052 1 98 23 20 ASP CA C 55.104 0.029 1 99 23 20 ASP CB C 45.792 0.046 1 100 23 20 ASP N N 118.998 0.02 1 101 24 21 TYR H H 7.849 0.007 1 102 24 21 TYR HA H 4.468 0.008 1 103 24 21 TYR HB2 H 2.871 0.009 2 104 24 21 TYR HB3 H 2.604 0.005 2 105 24 21 TYR C C 176.006 0.013 1 106 24 21 TYR CA C 62.838 0.043 1 107 24 21 TYR CB C 37.662 0.044 1 108 24 21 TYR N N 127.197 0.028 1 109 25 22 LYS H H 9.779 0.006 1 110 25 22 LYS HA H 4.938 0.01 1 111 25 22 LYS HB2 H 2.227 0.006 2 112 25 22 LYS HB3 H 1.719 0 2 113 25 22 LYS C C 176.709 0.033 1 114 25 22 LYS CA C 57.053 0.04 1 115 25 22 LYS CB C 32.201 0.063 1 116 25 22 LYS N N 116.190 0.06 1 117 26 23 CYS H H 7.553 0.005 1 118 26 23 CYS HA H 4.848 0.013 1 119 26 23 CYS HB2 H 4.283 0.004 2 120 26 23 CYS HB3 H 4.039 0.015 2 121 26 23 CYS C C 174.972 0 1 122 26 23 CYS CA C 52.998 0.021 1 123 26 23 CYS CB C 46.012 0.085 1 124 26 23 CYS N N 120.749 0.024 1 125 27 24 PRO HA H 5.352 0.003 1 126 27 24 PRO HB2 H 2.395 0.004 2 127 27 24 PRO HB3 H 1.857 0.008 2 128 27 24 PRO HG2 H 2.138 0.007 2 129 27 24 PRO HG3 H 1.999 0.003 2 130 27 24 PRO C C 181.072 0.089 1 131 27 24 PRO CA C 66.067 0.045 1 132 27 24 PRO CB C 32.590 0.032 1 133 27 24 PRO CG C 28.247 0 1 134 28 25 TYR H H 9.030 0.007 1 135 28 25 TYR HA H 4.588 0.004 1 136 28 25 TYR C C 177.345 0.02 1 137 28 25 TYR CA C 60.600 0.05 1 138 28 25 TYR CB C 36.339 0.072 1 139 28 25 TYR N N 118.697 0.024 1 140 29 26 CYS H H 8.953 0.005 1 141 29 26 CYS HA H 4.523 0.017 1 142 29 26 CYS HB2 H 3.585 0.016 2 143 29 26 CYS C C 175.796 0.021 1 144 29 26 CYS CA C 63.232 0.022 1 145 29 26 CYS CB C 34.862 0.066 1 146 29 26 CYS N N 119.883 0.033 1 147 30 27 LYS H H 7.365 0.005 1 148 30 27 LYS HA H 3.102 0.008 1 149 30 27 LYS HB2 H 2.301 0.005 2 150 30 27 LYS HB3 H 1.986 0.049 2 151 30 27 LYS HD2 H 1.809 0.014 2 152 30 27 LYS HD3 H 1.572 0.005 2 153 30 27 LYS HE2 H 3.026 0.002 2 154 30 27 LYS HG2 H 1.213 0.004 2 155 30 27 LYS C C 176.962 0.028 1 156 30 27 LYS CA C 59.303 0.005 1 157 30 27 LYS CB C 32.506 0.032 1 158 30 27 LYS CD C 30.504 0 1 159 30 27 LYS CE C 42.346 0 1 160 30 27 LYS CG C 24.613 0 1 161 30 27 LYS N N 123.859 0.034 1 162 31 28 GLU H H 7.221 0.006 1 163 31 28 GLU HA H 4.110 0.008 1 164 31 28 GLU HB2 H 2.199 0.011 2 165 31 28 GLU HG2 H 2.331 0.004 2 166 31 28 GLU HG3 H 2.183 0.003 2 167 31 28 GLU C C 178.138 0.009 1 168 31 28 GLU CA C 59.893 0.034 1 169 31 28 GLU CB C 29.250 0.038 1 170 31 28 GLU CG C 35.921 0 1 171 31 28 GLU N N 118.736 0.029 1 172 32 29 LEU H H 7.708 0.01 1 173 32 29 LEU HA H 3.968 0.005 1 174 32 29 LEU HB2 H 1.923 0.009 2 175 32 29 LEU HB3 H 1.763 0.012 2 176 32 29 LEU HD1 H 0.866 0.003 2 177 32 29 LEU HD2 H 0.795 0.006 2 178 32 29 LEU HG H 0.865 0.009 1 179 32 29 LEU C C 179.190 0.026 1 180 32 29 LEU CA C 61.341 0.034 1 181 32 29 LEU CB C 42.558 0.036 1 182 32 29 LEU CD1 C 22.102 0.007 2 183 32 29 LEU CG C 29.282 0.004 1 184 32 29 LEU N N 120.235 0.074 1 185 33 30 ASP H H 7.366 0.004 1 186 33 30 ASP HA H 3.942 0.006 1 187 33 30 ASP HB2 H 2.266 0.003 2 188 33 30 ASP HB3 H 1.873 0.011 2 189 33 30 ASP C C 178.480 0.059 1 190 33 30 ASP CA C 59.235 0.031 1 191 33 30 ASP CB C 44.233 0.049 1 192 33 30 ASP N N 121.128 0.039 1 193 34 31 GLU H H 8.292 0.006 1 194 34 31 GLU HA H 3.910 0.012 1 195 34 31 GLU HB2 H 2.204 0.006 2 196 34 31 GLU HB3 H 1.975 0.083 2 197 34 31 GLU HG2 H 2.435 0.007 2 198 34 31 GLU HG3 H 2.203 0.007 2 199 34 31 GLU C C 178.635 0.015 1 200 34 31 GLU CA C 59.388 0.023 1 201 34 31 GLU CB C 30.797 0.017 1 202 34 31 GLU CG C 36.640 0 1 203 34 31 GLU N N 115.851 0.053 1 204 35 32 LYS H H 8.379 0.009 1 205 35 32 LYS HA H 4.290 0.007 1 206 35 32 LYS HB2 H 2.065 0.006 2 207 35 32 LYS HD2 H 1.848 0.003 2 208 35 32 LYS HD3 H 1.745 0.009 2 209 35 32 LYS HE2 H 3.083 0.007 2 210 35 32 LYS HE3 H 3.058 0.004 2 211 35 32 LYS HG2 H 1.839 0.005 2 212 35 32 LYS HG3 H 1.555 0.008 2 213 35 32 LYS C C 178.880 0.032 1 214 35 32 LYS CA C 58.816 0.029 1 215 35 32 LYS CB C 34.896 0.025 1 216 35 32 LYS CD C 29.682 0 1 217 35 32 LYS CE C 42.810 0 1 218 35 32 LYS CG C 26.611 0 1 219 35 32 LYS N N 115.076 0.057 1 220 36 33 VAL H H 8.622 0.006 1 221 36 33 VAL HA H 4.043 0.007 1 222 36 33 VAL HB H 2.068 0.012 1 223 36 33 VAL HG1 H 0.962 0.017 2 224 36 33 VAL HG2 H 0.295 0.004 2 225 36 33 VAL C C 176.506 0.046 1 226 36 33 VAL CA C 64.847 0.058 1 227 36 33 VAL CB C 34.128 0.119 1 228 36 33 VAL CG1 C 22.155 0 2 229 36 33 VAL CG2 C 20.690 0 2 230 36 33 VAL N N 118.082 0.059 1 231 37 34 MET H H 7.025 0.006 1 232 37 34 MET HA H 4.515 0.005 1 233 37 34 MET HB2 H 2.514 0.01 2 234 37 34 MET HB3 H 1.909 0.005 2 235 37 34 MET HE H 1.317 0.002 1 236 37 34 MET HG2 H 2.883 0.003 2 237 37 34 MET HG3 H 2.335 0.006 2 238 37 34 MET C C 175.195 0 1 239 37 34 MET CA C 57.901 0.024 1 240 37 34 MET CB C 27.983 0.022 1 241 37 34 MET CE C 14.897 0 1 242 37 34 MET CG C 32.486 0.029 1 243 37 34 MET N N 116.417 0.034 1 244 38 35 PRO HA H 4.122 0.005 1 245 38 35 PRO HB2 H 2.248 0.037 2 246 38 35 PRO HD2 H 3.144 0.005 2 247 38 35 PRO HG2 H 1.696 0.001 2 248 38 35 PRO C C 180.245 0.035 1 249 38 35 PRO CA C 67.185 0.021 1 250 38 35 PRO CB C 31.199 0.08 1 251 39 36 LYS H H 7.236 0.006 1 252 39 36 LYS HA H 3.826 0.006 1 253 39 36 LYS HB2 H 1.066 0.009 2 254 39 36 LYS HB3 H 0.676 0.008 2 255 39 36 LYS HD2 H 1.217 0.004 2 256 39 36 LYS HE2 H 2.731 0.003 2 257 39 36 LYS HG2 H 1.051 0.118 2 258 39 36 LYS C C 178.470 0.029 1 259 39 36 LYS CA C 59.299 0.017 1 260 39 36 LYS CB C 32.409 0.057 1 261 39 36 LYS CD C 29.687 0 1 262 39 36 LYS CE C 42.297 0 1 263 39 36 LYS CG C 26.189 0 1 264 39 36 LYS N N 115.917 0.031 1 265 40 37 LEU H H 8.189 0.006 1 266 40 37 LEU HA H 4.346 0.006 1 267 40 37 LEU HB2 H 1.735 0.01 2 268 40 37 LEU HB3 H 1.582 0.012 2 269 40 37 LEU HD1 H 0.907 0.013 2 270 40 37 LEU HD2 H 0.719 0.008 2 271 40 37 LEU HG H 1.223 0.437 1 272 40 37 LEU C C 180.553 0.002 1 273 40 37 LEU CA C 58.728 0.069 1 274 40 37 LEU CB C 43.124 0.019 1 275 40 37 LEU CD1 C 25.070 0.127 2 276 40 37 LEU CD2 C 24.604 0 2 277 40 37 LEU CG C 26.912 0 1 278 40 37 LEU N N 121.481 0.056 1 279 41 38 ARG H H 9.552 0.006 1 280 41 38 ARG HA H 3.920 0.005 1 281 41 38 ARG HB2 H 1.946 0.008 2 282 41 38 ARG HB3 H 1.804 0.006 2 283 41 38 ARG HD2 H 2.985 0 2 284 41 38 ARG HD3 H 3.010 0.005 2 285 41 38 ARG HG2 H 1.499 0.006 2 286 41 38 ARG C C 177.333 0.023 1 287 41 38 ARG CA C 60.559 0.055 1 288 41 38 ARG CB C 30.225 0.031 1 289 41 38 ARG CD C 44.173 0 1 290 41 38 ARG CG C 27.101 0 1 291 41 38 ARG N N 119.091 0.039 1 292 42 39 LYS H H 7.175 0.008 1 293 42 39 LYS HA H 4.038 0.006 1 294 42 39 LYS HB2 H 1.844 0.008 2 295 42 39 LYS HB3 H 1.652 0.005 2 296 42 39 LYS HD2 H 1.618 0.004 2 297 42 39 LYS HD3 H 1.490 0.009 2 298 42 39 LYS HE2 H 2.940 0.003 2 299 42 39 LYS HG2 H 1.367 0.006 2 300 42 39 LYS C C 177.468 0.021 1 301 42 39 LYS CA C 58.827 0.01 1 302 42 39 LYS CB C 32.964 0.042 1 303 42 39 LYS CD C 28.987 0 1 304 42 39 LYS CE C 42.509 0 1 305 42 39 LYS CG C 24.177 0 1 306 42 39 LYS N N 116.804 0.021 1 307 43 40 ASN H H 7.840 0.005 1 308 43 40 ASN HA H 4.449 0.006 1 309 43 40 ASN HB2 H 2.761 0.007 2 310 43 40 ASN HB3 H 2.090 0.008 2 311 43 40 ASN C C 175.978 0.021 1 312 43 40 ASN CA C 55.084 0.034 1 313 43 40 ASN CB C 40.605 0.011 1 314 43 40 ASN N N 111.293 0.061 1 315 44 41 TYR H H 7.945 0.006 1 316 44 41 TYR HA H 5.147 0.015 1 317 44 41 TYR HB2 H 3.140 0.002 2 318 44 41 TYR HB3 H 2.774 0.003 2 319 44 41 TYR C C 175.226 0.03 1 320 44 41 TYR CA C 61.077 0.046 1 321 44 41 TYR CB C 42.100 0.034 1 322 44 41 TYR N N 115.379 0.09 1 323 45 42 ILE H H 8.011 0.006 1 324 45 42 ILE HA H 4.318 0.008 1 325 45 42 ILE HB H 1.734 0.011 1 326 45 42 ILE HD1 H 0.451 0.007 1 327 45 42 ILE HG12 H 1.567 0.006 2 328 45 42 ILE HG13 H 0.711 0.009 2 329 45 42 ILE HG2 H 1.046 0.007 1 330 45 42 ILE C C 179.972 0.054 1 331 45 42 ILE CA C 64.837 0.012 1 332 45 42 ILE CB C 39.800 0.013 1 333 45 42 ILE CD1 C 14.263 0 1 334 45 42 ILE CG1 C 28.099 0 1 335 45 42 ILE CG2 C 17.929 0 1 336 45 42 ILE N N 117.813 0.024 1 337 46 43 ASP H H 9.401 0.005 1 338 46 43 ASP HA H 4.388 0.016 1 339 46 43 ASP HB2 H 2.623 0.006 2 340 46 43 ASP C C 176.373 0.052 1 341 46 43 ASP CA C 57.221 0.022 1 342 46 43 ASP CB C 39.936 0.071 1 343 46 43 ASP N N 122.858 0.03 1 344 47 44 ASN H H 7.622 0.007 1 345 47 44 ASN HA H 4.564 0.011 1 346 47 44 ASN HB2 H 2.946 0.12 2 347 47 44 ASN HB3 H 2.678 0.004 2 348 47 44 ASN C C 175.348 0 1 349 47 44 ASN CA C 51.920 0.042 1 350 47 44 ASN CB C 36.945 0.112 1 351 47 44 ASN N N 112.790 0.036 1 352 48 45 HIS H H 7.835 0.011 1 353 48 45 HIS HA H 4.438 0.006 1 354 48 45 HIS HB2 H 3.404 0.006 2 355 48 45 HIS C C 174.778 0.001 1 356 48 45 HIS CA C 57.063 0.075 1 357 48 45 HIS CB C 27.295 0.57 1 358 48 45 HIS N N 111.460 0.072 1 359 49 46 LYS H H 8.055 0.007 1 360 49 46 LYS HA H 4.419 0.009 1 361 49 46 LYS HB2 H 2.401 0.004 2 362 49 46 LYS HD2 H 1.787 0 2 363 49 46 LYS HD3 H 1.787 0.009 2 364 49 46 LYS HE2 H 2.999 0.004 2 365 49 46 LYS HG2 H 1.475 0.01 2 366 49 46 LYS C C 176.892 0.041 1 367 49 46 LYS CA C 58.975 0.039 1 368 49 46 LYS CB C 34.524 0.047 1 369 49 46 LYS CD C 29.497 0 1 370 49 46 LYS CE C 42.515 0 1 371 49 46 LYS CG C 26.322 0 1 372 49 46 LYS N N 117.152 0.108 1 373 50 47 VAL H H 7.667 0.007 1 374 50 47 VAL HA H 4.790 0.011 1 375 50 47 VAL HB H 2.267 0.004 1 376 50 47 VAL HG1 H 0.863 0.005 2 377 50 47 VAL HG2 H 0.674 0.097 2 378 50 47 VAL C C 174.447 0.023 1 379 50 47 VAL CA C 58.194 0.033 1 380 50 47 VAL CB C 35.244 0.092 1 381 50 47 VAL CG1 C 22.611 0 2 382 50 47 VAL CG2 C 20.306 0 2 383 50 47 VAL N N 107.915 0.042 1 384 51 48 GLU H H 8.876 0.006 1 385 51 48 GLU HA H 4.713 0.016 1 386 51 48 GLU HB2 H 2.040 0.002 2 387 51 48 GLU HB3 H 1.858 0.004 2 388 51 48 GLU HG2 H 2.271 0.005 2 389 51 48 GLU HG3 H 2.155 0.007 2 390 51 48 GLU C C 174.007 0.086 1 391 51 48 GLU CA C 55.293 0.02 1 392 51 48 GLU CB C 32.104 0.021 1 393 51 48 GLU CG C 36.668 0 1 394 51 48 GLU N N 121.671 0.036 1 395 52 49 TYR H H 8.696 0.005 1 396 52 49 TYR HA H 5.772 0.009 1 397 52 49 TYR HB2 H 2.814 0.008 2 398 52 49 TYR HD1 H 7.021 0.033 3 399 52 49 TYR HE1 H 6.796 0 3 400 52 49 TYR C C 173.972 0.074 1 401 52 49 TYR CA C 55.337 0.023 1 402 52 49 TYR CB C 42.605 0.006 1 403 52 49 TYR N N 125.089 0.05 1 404 53 50 GLN H H 8.836 0.006 1 405 53 50 GLN HA H 4.240 0.004 1 406 53 50 GLN HB2 H 2.207 0.008 2 407 53 50 GLN HB3 H 1.704 0.008 2 408 53 50 GLN HG2 H 1.692 0 2 409 53 50 GLN HG3 H 1.703 0.01 2 410 53 50 GLN C C 171.478 0.011 1 411 53 50 GLN CA C 54.212 0.04 1 412 53 50 GLN CB C 32.631 0.421 1 413 53 50 GLN CG C 34.736 0 1 414 53 50 GLN N N 130.663 0.032 1 415 54 51 PHE H H 8.360 0.005 1 416 54 51 PHE HA H 5.377 0.006 1 417 54 51 PHE HB2 H 3.179 0.003 2 418 54 51 PHE HB3 H 2.944 0.033 2 419 54 51 PHE HD1 H 7.221 0 3 420 54 51 PHE C C 175.238 0.017 1 421 54 51 PHE CA C 54.944 0.068 1 422 54 51 PHE CB C 40.727 0.027 1 423 54 51 PHE N N 126.291 0.038 1 424 55 52 VAL H H 8.748 0.006 1 425 55 52 VAL HA H 3.824 0.005 1 426 55 52 VAL HB H 1.148 0.012 1 427 55 52 VAL HG1 H 0.679 0.008 2 428 55 52 VAL HG2 H 0.235 0.006 2 429 55 52 VAL C C 172.580 0.017 1 430 55 52 VAL CA C 61.264 0.08 1 431 55 52 VAL CB C 32.646 0.076 1 432 55 52 VAL CG1 C 22.515 0 2 433 55 52 VAL CG2 C 19.705 0 2 434 55 52 VAL N N 132.361 0.04 1 435 56 53 ASN H H 9.035 0.011 1 436 56 53 ASN HA H 4.739 0.023 1 437 56 53 ASN HB2 H 2.644 0.024 2 438 56 53 ASN HB3 H 3.493 0 2 439 56 53 ASN HD21 H 7.382 0 1 440 56 53 ASN C C 175.730 0 1 441 56 53 ASN CA C 50.575 0.025 1 442 56 53 ASN CB C 40.033 0.052 1 443 56 53 ASN N N 127.299 0.057 1 444 56 53 ASN ND2 N 108.758 0 1 445 57 54 LEU H H 8.704 0.005 1 446 57 54 LEU HA H 3.721 0.011 1 447 57 54 LEU HB2 H 1.744 0.006 2 448 57 54 LEU HB3 H 1.160 0.015 2 449 57 54 LEU HD1 H 0.888 0.007 2 450 57 54 LEU HD2 H 0.369 0.006 2 451 57 54 LEU HG H 1.446 0.015 1 452 57 54 LEU C C 177.107 0.053 1 453 57 54 LEU CA C 59.804 0.003 1 454 57 54 LEU CB C 44.479 0.041 1 455 57 54 LEU CD1 C 25.744 0.012 2 456 57 54 LEU CG C 32.719 0 1 457 57 54 LEU N N 127.208 0.014 1 458 58 55 ALA H H 9.084 0.006 1 459 58 55 ALA HA H 4.178 0.006 1 460 58 55 ALA HB H 1.120 0.006 1 461 58 55 ALA C C 176.891 0.077 1 462 58 55 ALA CA C 52.862 0.022 1 463 58 55 ALA CB C 17.556 0.071 1 464 58 55 ALA N N 119.827 0.04 1 465 59 56 PHE H H 8.605 0.005 1 466 59 56 PHE HA H 5.219 0.012 1 467 59 56 PHE HB2 H 3.407 0.005 2 468 59 56 PHE HB3 H 2.828 0.005 2 469 59 56 PHE HD1 H 7.218 0 3 470 59 56 PHE HD2 H 7.126 0.004 3 471 59 56 PHE HE2 H 7.309 0.03 3 472 59 56 PHE C C 176.442 0.028 1 473 59 56 PHE CA C 56.354 0.061 1 474 59 56 PHE CB C 41.105 0.013 1 475 59 56 PHE N N 116.136 0.043 1 476 60 57 LEU H H 7.595 0.005 1 477 60 57 LEU HA H 4.216 0.013 1 478 60 57 LEU HB2 H 1.490 0.006 2 479 60 57 LEU HB3 H 1.373 0.008 2 480 60 57 LEU HD1 H 0.642 0.005 2 481 60 57 LEU HD2 H 0.445 0.012 2 482 60 57 LEU HG H 0.548 0.007 1 483 60 57 LEU C C 175.790 0.009 1 484 60 57 LEU CA C 55.128 0.047 1 485 60 57 LEU CB C 41.514 0.034 1 486 60 57 LEU CD1 C 26.179 0 2 487 60 57 LEU CD2 C 25.444 0 2 488 60 57 LEU CG C 23.259 0 1 489 60 57 LEU N N 125.753 0.028 1 490 61 58 GLY H H 7.503 0.004 1 491 61 58 GLY HA2 H 4.307 0.028 2 492 61 58 GLY HA3 H 4.056 0.004 2 493 61 58 GLY C C 175.749 0 1 494 61 58 GLY CA C 44.211 0.09 1 495 61 58 GLY N N 105.922 0.041 1 496 62 59 LYS HA H 4.087 0.006 1 497 62 59 LYS HB2 H 1.847 0.007 2 498 62 59 LYS HD2 H 1.838 0.011 2 499 62 59 LYS HE2 H 3.053 0.004 2 500 62 59 LYS HG2 H 1.507 0.003 2 501 62 59 LYS C C 176.638 0.064 1 502 62 59 LYS CA C 59.222 0.034 1 503 62 59 LYS CB C 32.449 0.03 1 504 62 59 LYS CD C 29.286 0 1 505 62 59 LYS CE C 42.108 0 1 506 62 59 LYS CG C 24.604 0 1 507 63 60 ASP H H 10.084 0.005 1 508 63 60 ASP HA H 4.298 0.004 1 509 63 60 ASP HB2 H 2.953 0.013 2 510 63 60 ASP HB3 H 2.293 0.013 2 511 63 60 ASP C C 177.740 0.002 1 512 63 60 ASP CA C 54.318 0.018 1 513 63 60 ASP CB C 38.753 0.069 1 514 63 60 ASP N N 114.729 0.027 1 515 64 61 SER H H 7.352 0.006 1 516 64 61 SER HA H 3.846 0.006 1 517 64 61 SER HB2 H 3.829 0.001 2 518 64 61 SER HB3 H 3.739 0.003 2 519 64 61 SER C C 178.103 0 1 520 64 61 SER CA C 63.772 0.019 1 521 64 61 SER CB C 62.417 0.078 1 522 64 61 SER N N 117.760 0.045 1 523 65 62 ILE H H 7.830 0.009 1 524 65 62 ILE HA H 4.031 0.004 1 525 65 62 ILE HB H 1.904 0.007 1 526 65 62 ILE HD1 H 0.842 0.004 1 527 65 62 ILE HG12 H 1.272 0.002 2 528 65 62 ILE HG13 H 1.222 0.005 2 529 65 62 ILE HG2 H 0.833 0.007 1 530 65 62 ILE C C 175.054 0.049 1 531 65 62 ILE CA C 60.987 0.024 1 532 65 62 ILE CB C 38.516 0.017 1 533 65 62 ILE CD1 C 14.613 0 1 534 65 62 ILE CG1 C 28.894 0.008 1 535 65 62 ILE CG2 C 18.313 0 1 536 65 62 ILE N N 118.957 0.113 1 537 66 63 VAL H H 6.913 0.006 1 538 66 63 VAL HA H 3.529 0.005 1 539 66 63 VAL HB H 2.307 0.007 1 540 66 63 VAL HG1 H 1.020 0.003 2 541 66 63 VAL C C 178.325 0.009 1 542 66 63 VAL CA C 66.898 0.007 1 543 66 63 VAL CB C 30.931 0.067 1 544 66 63 VAL CG1 C 21.696 0 2 545 66 63 VAL CG2 C 20.934 0 2 546 66 63 VAL N N 125.564 0.067 1 547 67 64 GLY H H 7.311 0.007 1 548 67 64 GLY HA2 H 3.692 0.006 2 549 67 64 GLY HA3 H 3.428 0.008 2 550 67 64 GLY C C 174.370 0.044 1 551 67 64 GLY CA C 47.673 0.013 1 552 67 64 GLY N N 101.355 0.037 1 553 68 65 SER H H 7.819 0.006 1 554 68 65 SER HA H 4.645 0.011 1 555 68 65 SER HB2 H 3.789 0.156 2 556 68 65 SER C C 177.651 0 1 557 68 65 SER CA C 59.767 0.02 1 558 68 65 SER CB C 64.467 0.03 1 559 68 65 SER N N 113.236 0.07 1 560 69 66 ARG H H 8.526 0.005 1 561 69 66 ARG HA H 3.851 0.004 1 562 69 66 ARG HB2 H 1.673 0.004 2 563 69 66 ARG HB3 H 1.316 0.003 2 564 69 66 ARG HD2 H 2.726 0 2 565 69 66 ARG HD3 H 2.733 0.005 2 566 69 66 ARG HG2 H 1.433 0.008 2 567 69 66 ARG C C 177.976 0.057 1 568 69 66 ARG CA C 60.509 0.021 1 569 69 66 ARG CB C 31.863 0.102 1 570 69 66 ARG CD C 41.609 0 1 571 69 66 ARG CG C 29.243 0 1 572 69 66 ARG N N 118.679 0.041 1 573 70 67 ALA H H 7.823 0.004 1 574 70 67 ALA HA H 3.521 0.004 1 575 70 67 ALA HB H 0.689 0.005 1 576 70 67 ALA C C 177.880 0.044 1 577 70 67 ALA CA C 55.941 0.061 1 578 70 67 ALA CB C 18.200 0.123 1 579 70 67 ALA N N 120.015 0.041 1 580 71 68 SER H H 7.924 0.01 1 581 71 68 SER HA H 4.039 0.004 1 582 71 68 SER HB2 H 4.142 0.004 2 583 71 68 SER C C 176.697 0 1 584 71 68 SER CA C 61.296 0.043 1 585 71 68 SER CB C 63.833 0.037 1 586 71 68 SER N N 109.625 0.049 1 587 72 69 HIS H H 8.869 0.008 1 588 72 69 HIS HA H 4.244 0.007 1 589 72 69 HIS HB2 H 3.312 0.016 2 590 72 69 HIS HB3 H 2.837 0.019 2 591 72 69 HIS HD2 H 7.402 0.003 1 592 72 69 HIS C C 178.019 0.052 1 593 72 69 HIS CA C 61.611 0.037 1 594 72 69 HIS CB C 31.669 0.046 1 595 72 69 HIS N N 117.919 0.034 1 596 73 70 ALA H H 8.601 0.01 1 597 73 70 ALA HA H 4.257 0.01 1 598 73 70 ALA HB H 1.934 0.01 1 599 73 70 ALA C C 178.923 0.01 1 600 73 70 ALA CA C 55.998 0.03 1 601 73 70 ALA CB C 19.548 0.085 1 602 73 70 ALA N N 123.968 0.028 1 603 74 71 VAL H H 8.133 0.005 1 604 74 71 VAL HA H 3.325 0.007 1 605 74 71 VAL HB H 1.932 0.006 1 606 74 71 VAL HG1 H 0.684 0.009 2 607 74 71 VAL HG2 H 0.101 0.006 2 608 74 71 VAL C C 177.088 0.027 1 609 74 71 VAL CA C 67.379 0.018 1 610 74 71 VAL CB C 31.488 0.03 1 611 74 71 VAL CG1 C 22.119 0.032 2 612 74 71 VAL CG2 C 21.698 0 2 613 74 71 VAL N N 119.722 0.063 1 614 75 72 LEU H H 8.136 0.006 1 615 75 72 LEU HA H 3.672 0.007 1 616 75 72 LEU HB2 H 1.726 0.007 2 617 75 72 LEU HB3 H 0.935 0.008 2 618 75 72 LEU HD1 H 1.236 0.006 2 619 75 72 LEU HD2 H 0.554 0.008 2 620 75 72 LEU HG H 0.399 0.006 1 621 75 72 LEU C C 177.734 0.01 1 622 75 72 LEU CA C 58.434 0.008 1 623 75 72 LEU CB C 41.318 0.013 1 624 75 72 LEU CD1 C 26.070 0.025 2 625 75 72 LEU CG C 21.626 0 1 626 75 72 LEU N N 118.528 0.056 1 627 76 73 MET H H 7.872 0.005 1 628 76 73 MET HA H 3.952 0.007 1 629 76 73 MET HB2 H 1.693 0.007 2 630 76 73 MET HB3 H 1.469 0.007 2 631 76 73 MET HE H 1.838 0.003 1 632 76 73 MET HG2 H 2.198 0.014 2 633 76 73 MET HG3 H 2.070 0.009 2 634 76 73 MET C C 178.118 0.051 1 635 76 73 MET CA C 58.409 0.005 1 636 76 73 MET CB C 33.210 0.027 1 637 76 73 MET CE C 16.530 0 1 638 76 73 MET CG C 31.507 0.012 1 639 76 73 MET N N 112.992 0.053 1 640 77 74 TYR H H 7.727 0.005 1 641 77 74 TYR HA H 4.857 0.006 1 642 77 74 TYR HB2 H 3.206 0.007 2 643 77 74 TYR HB3 H 2.692 0.007 2 644 77 74 TYR HE1 H 6.817 0.007 3 645 77 74 TYR HE2 H 6.810 0 3 646 77 74 TYR C C 175.564 0.057 1 647 77 74 TYR CA C 58.603 0.019 1 648 77 74 TYR CB C 39.098 0.018 1 649 77 74 TYR N N 114.989 0.028 1 650 78 75 ALA H H 9.155 0.006 1 651 78 75 ALA HA H 4.974 0.009 1 652 78 75 ALA HB H 1.332 0.004 1 653 78 75 ALA CA C 50.824 0.011 1 654 78 75 ALA CB C 20.141 0.036 1 655 78 75 ALA N N 124.641 0.038 1 656 79 76 PRO HA H 4.388 0.008 1 657 79 76 PRO HB2 H 2.731 0.006 2 658 79 76 PRO HB3 H 2.065 0.004 2 659 79 76 PRO HD2 H 3.623 0.011 2 660 79 76 PRO HD3 H 3.314 0.009 2 661 79 76 PRO HG2 H 2.167 0.005 2 662 79 76 PRO HG3 H 2.026 0.005 2 663 79 76 PRO C C 180.492 0 1 664 79 76 PRO CA C 65.938 0.018 1 665 79 76 PRO CB C 31.146 0.07 1 666 79 76 PRO CD C 50.629 0 1 667 79 76 PRO CG C 27.324 0.018 1 668 80 77 LYS H H 8.712 0.008 1 669 80 77 LYS HA H 4.339 0.005 1 670 80 77 LYS HB2 H 2.030 0.008 2 671 80 77 LYS HD2 H 1.798 0.006 2 672 80 77 LYS HG2 H 1.811 0.005 2 673 80 77 LYS HG3 H 1.585 0.004 2 674 80 77 LYS C C 178.352 0.073 1 675 80 77 LYS CA C 59.081 0.044 1 676 80 77 LYS CB C 31.729 0.055 1 677 80 77 LYS CD C 29.126 0 1 678 80 77 LYS CG C 25.653 0 1 679 80 77 LYS N N 117.143 0.04 1 680 81 78 SER H H 8.434 0.006 1 681 81 78 SER HA H 4.667 0.023 1 682 81 78 SER HB2 H 3.967 0.031 2 683 81 78 SER C C 174.307 0.049 1 684 81 78 SER CA C 59.893 0.058 1 685 81 78 SER CB C 64.803 0.025 1 686 81 78 SER N N 115.283 0.077 1 687 82 79 PHE H H 7.595 0.004 1 688 82 79 PHE HA H 4.170 0.002 1 689 82 79 PHE HB2 H 3.152 0.008 2 690 82 79 PHE HB3 H 2.713 0 2 691 82 79 PHE HD1 H 7.136 0.003 3 692 82 79 PHE HE1 H 7.004 0.013 3 693 82 79 PHE C C 175.986 0.036 1 694 82 79 PHE CA C 62.317 0.014 1 695 82 79 PHE CB C 40.569 0.038 1 696 82 79 PHE N N 121.139 0.028 1 697 83 80 LEU H H 8.619 0.005 1 698 83 80 LEU HA H 3.832 0.007 1 699 83 80 LEU HB2 H 1.732 0.007 2 700 83 80 LEU HB3 H 1.310 0.005 2 701 83 80 LEU HD1 H 1.879 0.003 2 702 83 80 LEU HD2 H 0.877 0.008 2 703 83 80 LEU HG H 0.833 0.004 1 704 83 80 LEU C C 180.208 0.018 1 705 83 80 LEU CA C 58.609 0.012 1 706 83 80 LEU CB C 39.992 0.048 1 707 83 80 LEU CD1 C 27.589 0 2 708 83 80 LEU CD2 C 26.290 0 2 709 83 80 LEU CG C 23.715 0 1 710 83 80 LEU N N 118.589 0.046 1 711 84 81 ASP H H 8.033 0.006 1 712 84 81 ASP HA H 4.430 0.007 1 713 84 81 ASP HB2 H 2.687 0.007 2 714 84 81 ASP C C 177.856 0.002 1 715 84 81 ASP CA C 57.676 0.068 1 716 84 81 ASP CB C 40.062 0.022 1 717 84 81 ASP N N 120.756 0.04 1 718 85 82 PHE H H 8.156 0.006 1 719 85 82 PHE HA H 4.050 0.01 1 720 85 82 PHE HB2 H 3.282 0.028 2 721 85 82 PHE HB3 H 3.152 0.012 2 722 85 82 PHE HD1 H 6.945 0 3 723 85 82 PHE C C 177.101 0.004 1 724 85 82 PHE CA C 61.486 0.043 1 725 85 82 PHE CB C 39.199 0.006 1 726 85 82 PHE N N 121.307 0.065 1 727 86 83 GLN H H 8.501 0.006 1 728 86 83 GLN HA H 3.406 0.018 1 729 86 83 GLN HB2 H 1.897 0.014 2 730 86 83 GLN HB3 H 1.800 0.007 2 731 86 83 GLN HE21 H 7.018 0 2 732 86 83 GLN HE22 H 6.102 0 2 733 86 83 GLN HG2 H 1.964 0.004 2 734 86 83 GLN HG3 H 1.832 0.01 2 735 86 83 GLN C C 176.912 0.032 1 736 86 83 GLN CA C 60.616 0.027 1 737 86 83 GLN CB C 29.919 0.017 1 738 86 83 GLN CG C 34.207 0 1 739 86 83 GLN N N 117.731 0.028 1 740 86 83 GLN NE2 N 106.310 0.004 1 741 87 84 LYS H H 7.710 0.009 1 742 87 84 LYS HA H 4.419 0.005 1 743 87 84 LYS HB2 H 2.170 0.008 2 744 87 84 LYS HB3 H 1.910 0.013 2 745 87 84 LYS HD2 H 1.695 0.006 2 746 87 84 LYS HE2 H 3.006 0.003 2 747 87 84 LYS HG2 H 1.345 0.01 2 748 87 84 LYS C C 180.050 0.023 1 749 87 84 LYS CA C 59.004 0.032 1 750 87 84 LYS CB C 32.406 0.036 1 751 87 84 LYS CD C 29.592 0 1 752 87 84 LYS CE C 42.198 0 1 753 87 84 LYS CG C 23.752 0 1 754 87 84 LYS N N 117.910 0.034 1 755 88 85 GLN H H 7.708 0.005 1 756 88 85 GLN HA H 4.011 0.004 1 757 88 85 GLN HB2 H 2.113 0.006 2 758 88 85 GLN HB3 H 2.005 0.029 2 759 88 85 GLN HE21 H 7.871 0 2 760 88 85 GLN HE22 H 6.950 0 2 761 88 85 GLN HG2 H 2.456 0.008 2 762 88 85 GLN HG3 H 2.353 0.012 2 763 88 85 GLN C C 177.926 0.03 1 764 88 85 GLN CA C 58.084 0.008 1 765 88 85 GLN CB C 28.724 0.047 1 766 88 85 GLN CG C 34.580 0 1 767 88 85 GLN N N 116.720 0.056 1 768 88 85 GLN NE2 N 114.456 0.006 1 769 89 86 LEU H H 7.817 0.005 1 770 89 86 LEU HA H 3.823 0.005 1 771 89 86 LEU HB2 H 0.782 0.008 2 772 89 86 LEU HB3 H 0.377 0.01 2 773 89 86 LEU HD1 H -0.083 0.005 2 774 89 86 LEU HD2 H -0.539 0.004 2 775 89 86 LEU HG H 0.659 0.006 1 776 89 86 LEU C C 179.228 0.017 1 777 89 86 LEU CA C 57.534 0.056 1 778 89 86 LEU CB C 40.703 0.053 1 779 89 86 LEU CD1 C 23.153 0.097 2 780 89 86 LEU CG C 26.404 0 1 781 89 86 LEU N N 122.521 0.053 1 782 90 87 PHE H H 8.171 0.006 1 783 90 87 PHE HA H 4.481 0.009 1 784 90 87 PHE HB2 H 3.089 0.006 2 785 90 87 PHE HB3 H 3.017 0.004 2 786 90 87 PHE C C 179.080 0.022 1 787 90 87 PHE CA C 63.083 0.024 1 788 90 87 PHE CB C 38.940 0.035 1 789 90 87 PHE N N 115.576 0.028 1 790 91 88 ALA H H 7.670 0.074 1 791 91 88 ALA HA H 4.147 0.005 1 792 91 88 ALA HB H 1.461 0.009 1 793 91 88 ALA C C 178.721 0.03 1 794 91 88 ALA CA C 54.410 0.022 1 795 91 88 ALA CB C 18.243 0.052 1 796 91 88 ALA N N 117.596 0.024 1 797 92 89 ALA H H 7.287 0.007 1 798 92 89 ALA HA H 4.231 0.019 1 799 92 89 ALA HB H 1.541 0.01 1 800 92 89 ALA C C 175.668 0.123 1 801 92 89 ALA CA C 51.074 0.265 1 802 92 89 ALA CB C 19.669 0.06 1 803 92 89 ALA N N 120.522 0.037 1 804 93 90 GLN H H 6.925 0.005 1 805 93 90 GLN HA H 2.241 0.012 1 806 93 90 GLN HB2 H 2.351 0.006 2 807 93 90 GLN HB3 H 1.878 0.003 2 808 93 90 GLN HE21 H 7.458 0 2 809 93 90 GLN HE22 H 6.187 0 2 810 93 90 GLN HG2 H 2.887 0.002 2 811 93 90 GLN HG3 H 2.479 0.007 2 812 93 90 GLN CA C 57.876 0.018 1 813 93 90 GLN CB C 31.780 0.07 1 814 93 90 GLN CG C 35.821 0 1 815 93 90 GLN N N 117.565 0.04 1 816 93 90 GLN NE2 N 107.859 0.001 1 817 94 91 GLN H H 3.505 0.009 1 818 94 91 GLN HA H 4.311 0.004 1 819 94 91 GLN HB2 H 2.167 0.03 2 820 94 91 GLN HG2 H 1.944 0.007 2 821 94 91 GLN C C 173.912 0.011 1 822 94 91 GLN CA C 53.106 0.055 1 823 94 91 GLN CB C 30.546 0.085 1 824 94 91 GLN CG C 33.321 0 1 825 94 91 GLN N N 123.498 0.01 1 826 95 92 ASP H H 7.734 0.012 1 827 95 92 ASP HA H 4.370 0.002 1 828 95 92 ASP HB2 H 2.663 0.007 2 829 95 92 ASP C C 176.572 0.012 1 830 95 92 ASP CA C 55.800 0.018 1 831 95 92 ASP CB C 42.920 0.03 1 832 95 92 ASP N N 120.454 0.027 1 833 96 93 GLU H H 9.066 0.006 1 834 96 93 GLU HA H 4.345 0.01 1 835 96 93 GLU HB2 H 2.016 0.004 2 836 96 93 GLU HG2 H 2.348 0.007 2 837 96 93 GLU C C 176.572 0.05 1 838 96 93 GLU CA C 59.286 0.031 1 839 96 93 GLU CB C 30.641 0.221 1 840 96 93 GLU CG C 33.654 0 1 841 96 93 GLU N N 122.596 0.039 1 842 97 94 ASN H H 8.442 0.009 1 843 97 94 ASN HA H 4.707 0.019 1 844 97 94 ASN HB2 H 2.859 0.009 2 845 97 94 ASN C C 175.569 0.038 1 846 97 94 ASN CA C 53.899 0.025 1 847 97 94 ASN CB C 38.879 0.099 1 848 97 94 ASN N N 115.180 0.12 1 849 98 95 LYS H H 8.163 0.006 1 850 98 95 LYS C C 176.981 0.006 1 851 98 95 LYS CA C 55.198 0.099 1 852 98 95 LYS CB C 34.612 0.019 1 853 98 95 LYS N N 120.987 0.066 1 854 99 96 GLU H H 8.681 0.011 1 855 99 96 GLU HA H 4.520 0.006 1 856 99 96 GLU HB2 H 1.883 0.006 2 857 99 96 GLU HB3 H 1.795 0.004 2 858 99 96 GLU HG2 H 2.197 0.012 2 859 99 96 GLU C C 175.659 0.121 1 860 99 96 GLU CA C 55.302 0.039 1 861 99 96 GLU CB C 27.808 0.03 1 862 99 96 GLU CG C 36.501 0 1 863 99 96 GLU N N 125.290 0.06 1 864 100 97 TRP H H 7.386 0.006 1 865 100 97 TRP HA H 4.753 0.01 1 866 100 97 TRP HB2 H 3.651 0.007 2 867 100 97 TRP HB3 H 2.675 0.003 2 868 100 97 TRP HE1 H 10.635 0.004 1 869 100 97 TRP C C 176.942 0.014 1 870 100 97 TRP CA C 55.907 0.025 1 871 100 97 TRP CB C 29.937 0.075 1 872 100 97 TRP N N 120.006 0.058 1 873 100 97 TRP NE1 N 131.362 0.042 1 874 101 98 LEU H H 8.984 0.008 1 875 101 98 LEU HA H 3.927 0.01 1 876 101 98 LEU HB2 H 1.285 0.011 2 877 101 98 LEU HB3 H 0.783 0.014 2 878 101 98 LEU HD1 H 0.270 0.005 2 879 101 98 LEU HD2 H 0.075 0.005 2 880 101 98 LEU HG H -0.611 0.006 1 881 101 98 LEU C C 174.865 0 1 882 101 98 LEU CA C 54.212 0.023 1 883 101 98 LEU CB C 39.504 0.047 1 884 101 98 LEU CD1 C 28.023 0 2 885 101 98 LEU CD2 C 27.007 0 2 886 101 98 LEU CG C 24.913 0.11 1 887 101 98 LEU N N 129.790 0.033 1 888 102 99 THR H H 7.356 0.004 1 889 102 99 THR HA H 4.490 0.008 1 890 102 99 THR HB H 3.898 0.002 1 891 102 99 THR C C 175.227 0.026 1 892 102 99 THR CA C 58.849 0.117 1 893 102 99 THR CB C 71.555 0.04 1 894 102 99 THR N N 110.885 0.037 1 895 103 100 LYS H H 8.757 0.005 1 896 103 100 LYS HA H 4.568 0.008 1 897 103 100 LYS HB2 H 1.707 0.008 2 898 103 100 LYS C C 177.761 0.083 1 899 103 100 LYS CA C 58.938 0.119 1 900 103 100 LYS CB C 32.261 0.125 1 901 103 100 LYS N N 119.953 0.045 1 902 104 101 GLU H H 8.198 0.004 1 903 104 101 GLU HA H 4.073 0.003 1 904 104 101 GLU HB2 H 2.094 0.011 2 905 104 101 GLU HB3 H 1.929 0.008 2 906 104 101 GLU HG2 H 2.408 0.005 2 907 104 101 GLU HG3 H 2.303 0.015 2 908 104 101 GLU C C 179.447 0.023 1 909 104 101 GLU CA C 60.461 0.052 1 910 104 101 GLU CB C 29.226 0.06 1 911 104 101 GLU CG C 37.319 0 1 912 104 101 GLU N N 116.620 0.035 1 913 105 102 LEU H H 7.805 0.193 1 914 105 102 LEU HA H 4.141 0.004 1 915 105 102 LEU HB2 H 1.920 0.008 2 916 105 102 LEU HD1 H 1.240 0.007 2 917 105 102 LEU HD2 H 0.815 0.005 2 918 105 102 LEU HG H 1.745 0.006 1 919 105 102 LEU C C 179.079 0.039 1 920 105 102 LEU CA C 58.888 0.036 1 921 105 102 LEU CB C 42.346 0.071 1 922 105 102 LEU CD1 C 26.104 0 2 923 105 102 LEU CD2 C 24.295 0 2 924 105 102 LEU CG C 27.218 0 1 925 105 102 LEU N N 122.702 0.04 1 926 106 103 LEU H H 8.732 0.006 1 927 106 103 LEU HA H 3.740 0.005 1 928 106 103 LEU HB2 H 2.214 0.011 2 929 106 103 LEU HB3 H 0.821 0.009 2 930 106 103 LEU HD1 H 1.490 0.007 2 931 106 103 LEU HD2 H 0.495 0.004 2 932 106 103 LEU HG H 0.546 0.005 1 933 106 103 LEU C C 179.010 0.052 1 934 106 103 LEU CA C 58.819 0.042 1 935 106 103 LEU CB C 40.917 0.023 1 936 106 103 LEU CD1 C 26.913 0 2 937 106 103 LEU CG C 23.612 0 1 938 106 103 LEU N N 121.288 0.039 1 939 107 104 ASP H H 8.979 0.011 1 940 107 104 ASP HA H 4.507 0.005 1 941 107 104 ASP C C 178.910 0 1 942 107 104 ASP CA C 57.980 0.134 1 943 107 104 ASP CB C 39.362 0.054 1 944 107 104 ASP N N 119.958 0.037 1 945 108 105 LYS H H 7.396 0.009 1 946 108 105 LYS HA H 3.962 0.007 1 947 108 105 LYS HB2 H 2.091 0.04 2 948 108 105 LYS HB3 H 2.171 0.037 2 949 108 105 LYS HD2 H 1.691 0.007 2 950 108 105 LYS HE2 H 2.932 0.004 2 951 108 105 LYS HG2 H 1.584 0.008 2 952 108 105 LYS HG3 H 1.224 0.004 2 953 108 105 LYS C C 179.461 0 1 954 108 105 LYS CA C 60.188 0.06 1 955 108 105 LYS CB C 32.023 0.056 1 956 108 105 LYS CD C 29.765 0 1 957 108 105 LYS CE C 42.187 0.059 1 958 108 105 LYS CG C 25.033 0.007 1 959 108 105 LYS N N 119.832 0.088 1 960 109 106 HIS H H 8.485 0.006 1 961 109 106 HIS HB2 H 3.146 0.004 2 962 109 106 HIS C C 178.800 0.034 1 963 109 106 HIS CA C 61.446 0.062 1 964 109 106 HIS CB C 32.434 0.033 1 965 109 106 HIS N N 119.994 0.069 1 966 110 107 ILE H H 8.990 0.009 1 967 110 107 ILE HA H 3.705 0.018 1 968 110 107 ILE HB H 1.945 0.012 1 969 110 107 ILE HD1 H 0.741 0.013 1 970 110 107 ILE HG12 H 1.890 0.01 2 971 110 107 ILE HG13 H 0.548 0.008 2 972 110 107 ILE HG2 H 0.881 0.003 1 973 110 107 ILE C C 179.567 0.001 1 974 110 107 ILE CA C 65.611 0.156 1 975 110 107 ILE CB C 38.190 0.249 1 976 110 107 ILE CD1 C 15.223 0 1 977 110 107 ILE CG1 C 30.263 0.012 1 978 110 107 ILE CG2 C 18.036 0 1 979 110 107 ILE N N 122.423 0.123 1 980 111 108 LYS H H 8.430 0.007 1 981 111 108 LYS HA H 4.036 0 1 982 111 108 LYS C C 179.462 0.022 1 983 111 108 LYS CA C 59.924 0.09 1 984 111 108 LYS CB C 32.381 0.021 1 985 111 108 LYS N N 121.450 0.048 1 986 112 109 GLN H H 7.748 0.005 1 987 112 109 GLN HA H 3.899 0.014 1 988 112 109 GLN HB2 H 2.124 0.011 2 989 112 109 GLN HE21 H 7.312 0 2 990 112 109 GLN HE22 H 6.696 0 2 991 112 109 GLN HG2 H 2.461 0.006 2 992 112 109 GLN C C 175.912 0.016 1 993 112 109 GLN CA C 56.982 0.014 1 994 112 109 GLN CB C 28.326 0.056 1 995 112 109 GLN CG C 34.567 0 1 996 112 109 GLN N N 118.007 0.023 1 997 112 109 GLN NE2 N 112.291 0 1 998 113 110 LEU H H 7.389 0.006 1 999 113 110 LEU HA H 4.221 0.012 1 1000 113 110 LEU HB2 H 2.082 0.009 2 1001 113 110 LEU HB3 H 1.537 0.012 2 1002 113 110 LEU HD1 H 1.028 0.004 2 1003 113 110 LEU HG H 1.018 0 1 1004 113 110 LEU C C 176.751 0.026 1 1005 113 110 LEU CA C 55.832 0.045 1 1006 113 110 LEU CB C 41.745 0.081 1 1007 113 110 LEU CD1 C 21.372 0.003 2 1008 113 110 LEU N N 116.870 0.038 1 1009 114 111 HIS H H 7.796 0.006 1 1010 114 111 HIS HA H 4.365 0.01 1 1011 114 111 HIS HB2 H 3.340 0.007 2 1012 114 111 HIS HB3 H 3.237 0.009 2 1013 114 111 HIS C C 174.736 0.009 1 1014 114 111 HIS CA C 56.623 0.035 1 1015 114 111 HIS CB C 26.611 0.056 1 1016 114 111 HIS N N 113.693 0.069 1 1017 115 112 LEU H H 9.248 0.005 1 1018 115 112 LEU HA H 4.445 0.011 1 1019 115 112 LEU HB2 H 1.831 0.003 2 1020 115 112 LEU HB3 H 1.478 0.005 2 1021 115 112 LEU HD1 H 1.636 0.005 2 1022 115 112 LEU HD2 H 0.758 0.003 2 1023 115 112 LEU HG H 0.910 0.006 1 1024 115 112 LEU C C 177.506 0.025 1 1025 115 112 LEU CA C 53.914 0.02 1 1026 115 112 LEU CB C 43.221 0.056 1 1027 115 112 LEU CD1 C 26.824 0 2 1028 115 112 LEU CG C 22.106 0.04 1 1029 115 112 LEU N N 119.614 0.024 1 1030 116 113 ASP H H 8.070 0.007 1 1031 116 113 ASP HA H 4.559 0.021 1 1032 116 113 ASP HB2 H 2.911 0.004 2 1033 116 113 ASP HB3 H 2.741 0.004 2 1034 116 113 ASP C C 176.378 0.01 1 1035 116 113 ASP CA C 54.338 0.04 1 1036 116 113 ASP CB C 41.531 0.04 1 1037 116 113 ASP N N 117.934 0.105 1 1038 117 114 LYS H H 8.518 0.006 1 1039 117 114 LYS HA H 3.924 0.012 1 1040 117 114 LYS HB2 H 1.917 0.011 2 1041 117 114 LYS HB3 H 1.834 0.005 2 1042 117 114 LYS HD2 H 1.708 0.002 2 1043 117 114 LYS HE2 H 3.038 0.002 2 1044 117 114 LYS HG2 H 1.527 0 2 1045 117 114 LYS C C 178.372 0.04 1 1046 117 114 LYS CA C 59.229 0.006 1 1047 117 114 LYS CB C 32.353 0.047 1 1048 117 114 LYS CD C 28.355 0 1 1049 117 114 LYS CE C 42.181 0 1 1050 117 114 LYS CG C 24.110 0 1 1051 117 114 LYS N N 122.036 0.036 1 1052 118 115 GLU H H 8.346 0.004 1 1053 118 115 GLU HA H 4.102 0.008 1 1054 118 115 GLU HB2 H 2.130 0.005 2 1055 118 115 GLU HB3 H 2.055 0.008 2 1056 118 115 GLU HG2 H 2.311 0.009 2 1057 118 115 GLU C C 179.523 0.021 1 1058 118 115 GLU CA C 59.848 0.065 1 1059 118 115 GLU CB C 29.215 0.048 1 1060 118 115 GLU CG C 36.705 0 1 1061 118 115 GLU N N 117.821 0.023 1 1062 119 116 THR H H 8.029 0.005 1 1063 119 116 THR HA H 4.118 0.015 1 1064 119 116 THR HB H 3.723 0.012 1 1065 119 116 THR HG1 H 5.995 0 1 1066 119 116 THR HG2 H 1.327 0.008 1 1067 119 116 THR C C 175.603 0.007 1 1068 119 116 THR CA C 67.325 0.072 1 1069 119 116 THR CG2 C 23.053 0 1 1070 119 116 THR N N 119.578 0.029 1 1071 120 117 GLU H H 8.485 0.005 1 1072 120 117 GLU HA H 3.558 0.003 1 1073 120 117 GLU HB2 H 2.087 0.013 2 1074 120 117 GLU HG2 H 1.972 0.006 2 1075 120 117 GLU C C 177.173 0.033 1 1076 120 117 GLU CA C 60.979 0.034 1 1077 120 117 GLU CB C 31.514 0.068 1 1078 120 117 GLU CG C 37.886 0 1 1079 120 117 GLU N N 121.756 0.03 1 1080 121 118 ASN H H 8.223 0.006 1 1081 121 118 ASN HA H 4.384 0.008 1 1082 121 118 ASN HB2 H 2.915 0.011 2 1083 121 118 ASN HB3 H 2.712 0.01 2 1084 121 118 ASN HD21 H 8.238 0 2 1085 121 118 ASN HD22 H 6.191 0 2 1086 121 118 ASN C C 177.707 0.109 1 1087 121 118 ASN CA C 55.981 0.07 1 1088 121 118 ASN CB C 38.524 0.043 1 1089 121 118 ASN N N 114.342 0.031 1 1090 121 118 ASN ND2 N 107.436 0.017 1 1091 122 119 LYS H H 7.796 0.004 1 1092 122 119 LYS HA H 3.844 0.01 1 1093 122 119 LYS HB2 H 1.674 0.008 2 1094 122 119 LYS HB3 H 1.317 0.005 2 1095 122 119 LYS HD2 H 1.435 0.003 2 1096 122 119 LYS HD3 H 1.223 0.002 2 1097 122 119 LYS HE2 H 2.736 0.001 2 1098 122 119 LYS HG3 H 1.012 0.004 2 1099 122 119 LYS C C 178.743 0 1 1100 122 119 LYS CA C 60.003 0.033 1 1101 122 119 LYS CB C 32.329 0.04 1 1102 122 119 LYS CD C 29.760 0 1 1103 122 119 LYS CG C 24.666 0 1 1104 122 119 LYS N N 120.556 0.053 1 1105 123 120 ILE H H 7.870 0.006 1 1106 123 120 ILE HA H 3.530 0.013 1 1107 123 120 ILE HB H 1.894 0.008 1 1108 123 120 ILE HD1 H 0.788 0.003 1 1109 123 120 ILE HG12 H 1.649 0.391 2 1110 123 120 ILE HG13 H 1.048 0.007 2 1111 123 120 ILE HG2 H 0.936 0.005 1 1112 123 120 ILE C C 176.838 0 1 1113 123 120 ILE CA C 66.304 0.022 1 1114 123 120 ILE CB C 38.879 0.016 1 1115 123 120 ILE CD1 C 16.009 0.026 1 1116 123 120 ILE CG1 C 30.709 0.013 1 1117 123 120 ILE CG2 C 18.292 0.009 1 1118 123 120 ILE N N 119.991 0.08 1 1119 124 121 ILE H H 7.830 0.005 1 1120 124 121 ILE HA H 3.863 0.005 1 1121 124 121 ILE HB H 1.838 0.006 1 1122 124 121 ILE HD1 H 0.867 0.005 1 1123 124 121 ILE HG12 H 2.029 0.007 2 1124 124 121 ILE HG13 H 1.269 0.014 2 1125 124 121 ILE HG2 H 0.919 0.005 1 1126 124 121 ILE C C 176.257 0.016 1 1127 124 121 ILE CA C 65.537 0.086 1 1128 124 121 ILE CB C 38.455 0.066 1 1129 124 121 ILE CD1 C 13.675 0 1 1130 124 121 ILE CG1 C 31.254 0.058 1 1131 124 121 ILE CG2 C 16.722 0 1 1132 124 121 ILE N N 117.775 0.018 1 1133 125 122 LYS H H 7.754 0.007 1 1134 125 122 LYS HA H 3.953 0.016 1 1135 125 122 LYS HB2 H 2.180 0.005 2 1136 125 122 LYS HB3 H 2.065 0.005 2 1137 125 122 LYS HD2 H 1.689 0.007 2 1138 125 122 LYS HE2 H 2.941 0.005 2 1139 125 122 LYS HG2 H 1.579 0.009 2 1140 125 122 LYS HG3 H 1.223 0.004 2 1141 125 122 LYS C C 180.569 0.024 1 1142 125 122 LYS CA C 58.801 0.009 1 1143 125 122 LYS CB C 32.305 0.249 1 1144 125 122 LYS CD C 29.187 0.031 1 1145 125 122 LYS CE C 42.032 0 1 1146 125 122 LYS CG C 24.833 0 1 1147 125 122 LYS N N 114.281 0.045 1 1148 126 123 ASP H H 8.350 0.006 1 1149 126 123 ASP HA H 4.339 0.006 1 1150 126 123 ASP HB2 H 3.344 0.005 2 1151 126 123 ASP HB3 H 2.883 0.004 2 1152 126 123 ASP C C 180.632 0.007 1 1153 126 123 ASP CA C 59.146 0.074 1 1154 126 123 ASP CB C 44.544 0.024 1 1155 126 123 ASP N N 121.206 0.034 1 1156 127 124 TYR H H 7.954 0.007 1 1157 127 124 TYR HB3 H 2.103 0 2 1158 127 124 TYR HD1 H 7.134 0 3 1159 127 124 TYR HD2 H 7.006 0 3 1160 127 124 TYR HE1 H 6.603 0 3 1161 127 124 TYR HE2 H 6.576 0 3 1162 127 124 TYR CA C 59.858 0 1 1163 127 124 TYR CB C 37.012 0 1 1164 127 124 TYR N N 115.316 0.107 1 1165 128 125 LYS HA H 4.109 0.005 1 1166 128 125 LYS HB2 H 1.934 0.012 2 1167 128 125 LYS HB3 H 1.464 0.008 2 1168 128 125 LYS C C 176.852 0 1 1169 128 125 LYS CA C 56.585 0.068 1 1170 128 125 LYS CB C 34.358 0.031 1 1171 129 126 THR H H 7.485 0.005 1 1172 129 126 THR HA H 4.010 0.003 1 1173 129 126 THR HB H 4.081 0 1 1174 129 126 THR HG2 H 1.070 0.001 1 1175 129 126 THR CA C 63.206 0.011 1 1176 129 126 THR CB C 70.043 0 1 1177 129 126 THR N N 119.006 0.032 1 1178 132 129 SER C C 174.728 0 1 1179 132 129 SER CA C 57.547 0.017 1 1180 132 129 SER CB C 65.061 0.032 1 1181 133 130 LYS H H 9.526 0.004 1 1182 133 130 LYS C C 180.714 0.032 1 1183 133 130 LYS CA C 60.898 0.027 1 1184 133 130 LYS CB C 32.559 0.119 1 1185 133 130 LYS N N 119.194 0.042 1 1186 134 131 SER H H 8.830 0.004 1 1187 134 131 SER CA C 63.383 0 1 1188 134 131 SER N N 117.002 0.039 1 1189 135 132 TRP H H 8.205 0.003 1 1190 135 132 TRP HE1 H 10.094 0 1 1191 135 132 TRP C C 180.342 0 1 1192 135 132 TRP CA C 61.852 0 1 1193 135 132 TRP CB C 28.007 0 1 1194 135 132 TRP N N 126.973 0.033 1 1195 135 132 TRP NE1 N 129.502 0 1 1196 136 133 LYS H H 8.628 0.011 1 1197 136 133 LYS HA H 4.142 0.003 1 1198 136 133 LYS HB2 H 1.943 0.015 2 1199 136 133 LYS HD2 H 1.732 0.022 2 1200 136 133 LYS HG2 H 1.240 0.002 2 1201 136 133 LYS HG3 H 0.814 0.005 2 1202 136 133 LYS C C 179.774 0 1 1203 136 133 LYS CA C 59.501 0.022 1 1204 136 133 LYS CB C 32.536 0.049 1 1205 136 133 LYS CD C 29.315 0 1 1206 136 133 LYS CG C 25.823 0 1 1207 136 133 LYS N N 118.486 0 1 1208 137 134 ALA H H 8.180 0.004 1 1209 137 134 ALA HA H 3.883 0.003 1 1210 137 134 ALA HB H 1.013 0.008 1 1211 137 134 ALA C C 179.474 0.049 1 1212 137 134 ALA CA C 55.206 0.036 1 1213 137 134 ALA CB C 17.757 0.038 1 1214 137 134 ALA N N 124.234 0.051 1 1215 138 135 ALA H H 7.714 0.004 1 1216 138 135 ALA HA H 3.888 0.021 1 1217 138 135 ALA HB H 1.466 0.007 1 1218 138 135 ALA C C 181.035 0.001 1 1219 138 135 ALA CA C 55.184 0.11 1 1220 138 135 ALA CB C 18.752 0.066 1 1221 138 135 ALA N N 119.867 0.028 1 1222 139 136 GLU H H 7.441 0.004 1 1223 139 136 GLU HA H 4.030 0.004 1 1224 139 136 GLU HB2 H 2.148 0.002 2 1225 139 136 GLU HG2 H 2.469 0.002 2 1226 139 136 GLU HG3 H 2.345 0.008 2 1227 139 136 GLU C C 179.551 0.08 1 1228 139 136 GLU CA C 59.149 0.083 1 1229 139 136 GLU CB C 29.592 0.01 1 1230 139 136 GLU CG C 36.055 0 1 1231 139 136 GLU N N 117.304 0.021 1 1232 140 137 LYS H H 8.136 0.006 1 1233 140 137 LYS HA H 4.056 0.006 1 1234 140 137 LYS HB2 H 2.054 0.012 2 1235 140 137 LYS HB3 H 1.849 0.006 2 1236 140 137 LYS HD2 H 1.681 0.007 2 1237 140 137 LYS HE2 H 2.918 0.003 2 1238 140 137 LYS HG2 H 1.468 0.003 2 1239 140 137 LYS C C 178.349 0.006 1 1240 140 137 LYS CA C 59.410 0.048 1 1241 140 137 LYS CB C 31.598 0.044 1 1242 140 137 LYS CD C 29.319 0 1 1243 140 137 LYS CE C 42.154 0 1 1244 140 137 LYS CG C 24.812 0 1 1245 140 137 LYS N N 123.166 0.029 1 1246 141 138 ASP H H 7.499 0.007 1 1247 141 138 ASP HA H 4.354 0.003 1 1248 141 138 ASP HB2 H 2.917 0.007 2 1249 141 138 ASP HB3 H 2.811 0.006 2 1250 141 138 ASP C C 178.006 0.139 1 1251 141 138 ASP CA C 57.374 0.007 1 1252 141 138 ASP CB C 41.847 0.146 1 1253 141 138 ASP N N 120.660 0.024 1 1254 142 139 LYS H H 6.770 0.006 1 1255 142 139 LYS HA H 3.799 0.005 1 1256 142 139 LYS HB2 H 1.963 0.005 2 1257 142 139 LYS HD2 H 1.802 0.004 2 1258 142 139 LYS HE2 H 3.037 0.01 2 1259 142 139 LYS HG2 H 1.550 0.01 2 1260 142 139 LYS C C 179.559 0.045 1 1261 142 139 LYS CA C 60.382 0.031 1 1262 142 139 LYS CB C 32.023 0.033 1 1263 142 139 LYS CD C 30.001 0 1 1264 142 139 LYS CE C 41.744 0 1 1265 142 139 LYS CG C 25.006 0 1 1266 142 139 LYS N N 114.590 0.03 1 1267 143 140 LYS H H 7.318 0.004 1 1268 143 140 LYS HA H 4.051 0.011 1 1269 143 140 LYS HB2 H 2.124 0.048 2 1270 143 140 LYS HB3 H 1.936 0.004 2 1271 143 140 LYS HD2 H 1.690 0.004 2 1272 143 140 LYS HE2 H 3.003 0.008 2 1273 143 140 LYS HG2 H 1.452 0.009 2 1274 143 140 LYS C C 177.551 0.029 1 1275 143 140 LYS CA C 59.299 0.015 1 1276 143 140 LYS CB C 32.494 0.036 1 1277 143 140 LYS CD C 29.105 0 1 1278 143 140 LYS CE C 42.175 0 1 1279 143 140 LYS CG C 24.793 0 1 1280 143 140 LYS N N 121.383 0.054 1 1281 144 141 ILE H H 8.507 0.004 1 1282 144 141 ILE HA H 3.711 0.012 1 1283 144 141 ILE HB H 1.950 0.004 1 1284 144 141 ILE HD1 H 0.839 0.003 1 1285 144 141 ILE HG12 H 1.849 0.004 2 1286 144 141 ILE HG2 H 0.978 0.26 1 1287 144 141 ILE C C 179.194 0.107 1 1288 144 141 ILE CA C 65.399 0.018 1 1289 144 141 ILE CB C 38.083 0.033 1 1290 144 141 ILE CD1 C 13.027 0 1 1291 144 141 ILE CG1 C 29.737 0 1 1292 144 141 ILE CG2 C 17.852 0 1 1293 144 141 ILE N N 120.764 0.045 1 1294 145 142 ALA H H 7.872 0.008 1 1295 145 142 ALA HA H 3.899 0.006 1 1296 145 142 ALA HB H 1.400 0.005 1 1297 145 142 ALA C C 178.694 0.076 1 1298 145 142 ALA CA C 55.684 0.068 1 1299 145 142 ALA CB C 18.666 0.064 1 1300 145 142 ALA N N 119.775 0.057 1 1301 146 143 LYS H H 7.570 0.006 1 1302 146 143 LYS HA H 4.001 0.02 1 1303 146 143 LYS HB2 H 1.925 0.008 2 1304 146 143 LYS HD2 H 1.685 0.004 2 1305 146 143 LYS HE2 H 3.000 0.003 2 1306 146 143 LYS HG2 H 1.435 0.008 2 1307 146 143 LYS C C 181.004 0.021 1 1308 146 143 LYS CA C 59.487 0.016 1 1309 146 143 LYS CB C 32.381 0.044 1 1310 146 143 LYS CD C 29.226 0.077 1 1311 146 143 LYS CE C 42.051 0 1 1312 146 143 LYS CG C 24.545 0 1 1313 146 143 LYS N N 118.824 0.033 1 1314 147 144 ASP H H 8.978 0.005 1 1315 147 144 ASP HA H 4.199 0.012 1 1316 147 144 ASP HB2 H 2.718 0.011 2 1317 147 144 ASP HB3 H 2.501 0.007 2 1318 147 144 ASP C C 177.135 0.015 1 1319 147 144 ASP CA C 56.888 0.012 1 1320 147 144 ASP CB C 39.925 0.03 1 1321 147 144 ASP N N 122.128 0.038 1 1322 148 145 ASN H H 7.358 0.006 1 1323 148 145 ASN HA H 4.574 0.01 1 1324 148 145 ASN HB2 H 2.589 0.01 2 1325 148 145 ASN HB3 H 2.360 0.005 2 1326 148 145 ASN HD21 H 7.205 0 2 1327 148 145 ASN HD22 H 6.925 0 2 1328 148 145 ASN C C 173.027 0.082 1 1329 148 145 ASN CA C 53.089 0.069 1 1330 148 145 ASN CB C 38.883 0.2 1 1331 148 145 ASN N N 114.651 0.028 1 1332 148 145 ASN ND2 N 113.908 0.009 1 1333 149 146 HIS H H 7.652 0.008 1 1334 149 146 HIS HA H 4.112 0.016 1 1335 149 146 HIS HB2 H 3.335 0.038 2 1336 149 146 HIS HB3 H 3.238 0.006 2 1337 149 146 HIS C C 174.133 0.032 1 1338 149 146 HIS CA C 56.661 0.049 1 1339 149 146 HIS CB C 26.851 0.2 1 1340 149 146 HIS N N 114.959 0.052 1 1341 150 147 ILE H H 7.902 0.006 1 1342 150 147 ILE HA H 3.940 0.005 1 1343 150 147 ILE HB H 1.529 0.007 1 1344 150 147 ILE HD1 H 0.240 0.005 1 1345 150 147 ILE HG12 H 0.971 0.006 2 1346 150 147 ILE HG13 H -0.139 0.004 2 1347 150 147 ILE HG2 H 0.446 0.007 1 1348 150 147 ILE C C 175.800 0 1 1349 150 147 ILE CA C 59.295 0.026 1 1350 150 147 ILE CB C 34.946 0.063 1 1351 150 147 ILE CD1 C 9.230 0.057 1 1352 150 147 ILE CG1 C 25.031 0 1 1353 150 147 ILE CG2 C 16.662 0 1 1354 150 147 ILE N N 118.964 0.046 1 1355 151 148 LYS H H 8.165 0.006 1 1356 151 148 LYS HA H 4.319 0.012 1 1357 151 148 LYS HB2 H 1.844 0.007 2 1358 151 148 LYS HB3 H 1.670 0.004 2 1359 151 148 LYS HD2 H 1.628 0.003 2 1360 151 148 LYS HE2 H 2.950 0.005 2 1361 151 148 LYS HG2 H 1.328 0.003 2 1362 151 148 LYS C C 175.529 0 1 1363 151 148 LYS CA C 55.793 0.014 1 1364 151 148 LYS CB C 34.790 0.045 1 1365 151 148 LYS CD C 28.877 0 1 1366 151 148 LYS CE C 42.096 0 1 1367 151 148 LYS CG C 24.268 0 1 1368 151 148 LYS N N 121.392 0.066 1 1369 152 149 THR H H 7.412 0.007 1 1370 152 149 THR HA H 4.575 0.005 1 1371 152 149 THR HB H 4.030 0.005 1 1372 152 149 THR HG2 H 1.119 0.005 1 1373 152 149 THR C C 172.725 0 1 1374 152 149 THR CA C 60.667 0.062 1 1375 152 149 THR CB C 71.033 0.021 1 1376 152 149 THR CG2 C 21.358 0 1 1377 152 149 THR N N 112.573 0.06 1 1378 153 150 THR H H 8.329 0.005 1 1379 153 150 THR HA H 4.634 0.022 1 1380 153 150 THR HB H 4.309 0.004 1 1381 153 150 THR HG2 H 0.964 0.01 1 1382 153 150 THR C C 171.940 0 1 1383 153 150 THR CA C 57.110 0.004 1 1384 153 150 THR CB C 71.302 0 1 1385 153 150 THR CG2 C 23.261 0 1 1386 153 150 THR N N 111.960 0.013 1 1387 154 151 PRO HA H 5.256 0.007 1 1388 154 151 PRO HB2 H 2.907 0.006 2 1389 154 151 PRO HB3 H 1.759 0.012 2 1390 154 151 PRO HD2 H 4.063 0.005 2 1391 154 151 PRO HD3 H 3.460 0.002 2 1392 154 151 PRO HG2 H 2.039 0.003 2 1393 154 151 PRO HG3 H 1.850 0.011 2 1394 154 151 PRO C C 176.490 0.007 1 1395 154 151 PRO CA C 62.978 0.03 1 1396 154 151 PRO CB C 35.592 0.016 1 1397 154 151 PRO CD C 51.117 0 1 1398 154 151 PRO CG C 25.121 0 1 1399 155 152 THR H H 7.863 0.006 1 1400 155 152 THR HA H 4.287 0.006 1 1401 155 152 THR HB H 3.898 0.01 1 1402 155 152 THR HG2 H 1.162 0.015 1 1403 155 152 THR C C 171.013 0.037 1 1404 155 152 THR CA C 62.564 0.174 1 1405 155 152 THR CB C 72.043 0.025 1 1406 155 152 THR CG2 C 22.749 0 1 1407 155 152 THR N N 114.010 0.071 1 1408 156 153 ALA H H 8.970 0.009 1 1409 156 153 ALA HA H 5.996 0.005 1 1410 156 153 ALA HB H 1.328 0.005 1 1411 156 153 ALA C C 174.773 0.046 1 1412 156 153 ALA CA C 50.788 0.031 1 1413 156 153 ALA CB C 23.589 0.094 1 1414 156 153 ALA N N 129.712 0.033 1 1415 157 154 PHE H H 9.457 0.007 1 1416 157 154 PHE HA H 5.255 0.006 1 1417 157 154 PHE HB2 H 2.896 0.005 2 1418 157 154 PHE HB3 H 2.639 0.006 2 1419 157 154 PHE HD1 H 6.944 0.013 3 1420 157 154 PHE HE1 H 7.097 0 3 1421 157 154 PHE C C 175.498 0.142 1 1422 157 154 PHE CA C 56.303 0.011 1 1423 157 154 PHE CB C 45.234 0.024 1 1424 157 154 PHE N N 118.743 0.026 1 1425 158 155 ILE H H 9.076 0.015 1 1426 158 155 ILE HA H 5.007 0.008 1 1427 158 155 ILE HB H 1.687 0.005 1 1428 158 155 ILE HD1 H 0.879 0.005 1 1429 158 155 ILE HG12 H 1.504 0.003 2 1430 158 155 ILE HG13 H 1.102 0.008 2 1431 158 155 ILE HG2 H 0.635 0.003 1 1432 158 155 ILE C C 176.246 0.003 1 1433 158 155 ILE CA C 60.581 0.032 1 1434 158 155 ILE CB C 39.294 0.032 1 1435 158 155 ILE CD1 C 14.805 0 1 1436 158 155 ILE CG1 C 27.600 0 1 1437 158 155 ILE CG2 C 17.090 0 1 1438 158 155 ILE N N 118.688 0.021 1 1439 159 156 ASN H H 9.449 0.007 1 1440 159 156 ASN C C 175.511 0 1 1441 159 156 ASN CA C 54.319 0 1 1442 159 156 ASN CB C 37.124 0.01 1 1443 159 156 ASN N N 128.492 0.038 1 1444 160 157 GLY H H 8.826 0.003 1 1445 160 157 GLY HA2 H 4.129 0.004 2 1446 160 157 GLY HA3 H 3.652 0.007 2 1447 160 157 GLY C C 173.380 0.042 1 1448 160 157 GLY CA C 45.703 0.025 1 1449 160 157 GLY N N 103.476 0 1 1450 161 158 GLU H H 8.237 0.004 1 1451 161 158 GLU HA H 4.605 0.01 1 1452 161 158 GLU HB2 H 2.204 0.005 2 1453 161 158 GLU HB3 H 2.081 0.013 2 1454 161 158 GLU C C 174.942 0.035 1 1455 161 158 GLU CA C 55.128 0.037 1 1456 161 158 GLU CB C 31.154 0.061 1 1457 161 158 GLU N N 122.883 0.062 1 1458 162 159 LYS H H 8.521 0.004 1 1459 162 159 LYS HA H 3.491 0.004 1 1460 162 159 LYS HB2 H 1.519 0.015 2 1461 162 159 LYS HB3 H 1.362 0.003 2 1462 162 159 LYS HD2 H 1.536 0.003 2 1463 162 159 LYS HD3 H 1.463 0.004 2 1464 162 159 LYS HE2 H 2.862 0.003 2 1465 162 159 LYS HG2 H 0.916 0.004 2 1466 162 159 LYS HG3 H 0.728 0.005 2 1467 162 159 LYS C C 176.149 0.031 1 1468 162 159 LYS CA C 57.095 0.025 1 1469 162 159 LYS CB C 32.899 0.034 1 1470 162 159 LYS CD C 29.306 0 1 1471 162 159 LYS CE C 42.271 0 1 1472 162 159 LYS CG C 24.102 0 1 1473 162 159 LYS N N 127.039 0.028 1 1474 163 160 VAL H H 8.170 0.005 1 1475 163 160 VAL HA H 3.494 0.004 1 1476 163 160 VAL HB H 1.329 0.006 1 1477 163 160 VAL HG1 H 0.257 0.013 2 1478 163 160 VAL HG2 H -0.120 0.004 2 1479 163 160 VAL C C 176.521 0.037 1 1480 163 160 VAL CA C 62.409 0.018 1 1481 163 160 VAL CB C 31.257 0.011 1 1482 163 160 VAL CG1 C 21.143 0.11 2 1483 163 160 VAL CG2 C 20.576 0.206 2 1484 163 160 VAL N N 128.384 0.043 1 1485 164 161 GLU H H 8.474 0.004 1 1486 164 161 GLU HA H 3.776 0.003 1 1487 164 161 GLU HB2 H 1.925 0.005 2 1488 164 161 GLU HG2 H 2.198 0.019 2 1489 164 161 GLU HG3 H 2.280 0.001 2 1490 164 161 GLU C C 176.570 0.012 1 1491 164 161 GLU CA C 59.807 0.032 1 1492 164 161 GLU CB C 29.922 0.023 1 1493 164 161 GLU CG C 36.493 0.001 1 1494 164 161 GLU N N 128.513 0.038 1 1495 165 162 ASP H H 7.269 0.006 1 1496 165 162 ASP HA H 5.099 0.004 1 1497 165 162 ASP HB2 H 3.006 0.004 2 1498 165 162 ASP HB3 H 2.484 0.004 2 1499 165 162 ASP CA C 49.820 0 1 1500 165 162 ASP CB C 41.371 0.073 1 1501 165 162 ASP N N 115.480 0.086 1 1502 166 163 PRO HA H 4.106 0.007 1 1503 166 163 PRO HB2 H 1.946 0.008 2 1504 166 163 PRO HB3 H 1.508 0.007 2 1505 166 163 PRO HD2 H 3.778 0.003 2 1506 166 163 PRO HD3 H 3.425 0.008 2 1507 166 163 PRO HG2 H 1.744 0.004 2 1508 166 163 PRO C C 175.673 0 1 1509 166 163 PRO CA C 63.215 0.004 1 1510 166 163 PRO CB C 31.326 0.008 1 1511 166 163 PRO CD C 50.318 0 1 1512 166 163 PRO CG C 25.315 0 1 1513 167 164 TYR H H 7.616 0.009 1 1514 167 164 TYR HA H 4.444 0.005 1 1515 167 164 TYR HB2 H 3.244 0.003 2 1516 167 164 TYR HB3 H 2.925 0.005 2 1517 167 164 TYR HE1 H 6.926 0 3 1518 167 164 TYR C C 178.784 0 1 1519 167 164 TYR CA C 57.553 0.06 1 1520 167 164 TYR CB C 37.915 0.02 1 1521 167 164 TYR N N 116.762 0.017 1 1522 168 165 ASP H H 7.414 0.011 1 1523 168 165 ASP HA H 4.957 0.004 1 1524 168 165 ASP HB2 H 3.051 0.002 2 1525 168 165 ASP HB3 H 2.552 0.003 2 1526 168 165 ASP C C 179.464 0 1 1527 168 165 ASP CA C 51.923 0.015 1 1528 168 165 ASP CB C 43.103 0.221 1 1529 168 165 ASP N N 119.630 0.084 1 1530 169 166 TYR H H 9.281 0.007 1 1531 169 166 TYR HA H 4.157 0.005 1 1532 169 166 TYR HB2 H 3.263 0.002 2 1533 169 166 TYR HB3 H 3.094 0.008 2 1534 169 166 TYR HD1 H 7.086 0 3 1535 169 166 TYR HD2 H 6.932 0.004 3 1536 169 166 TYR HE1 H 6.656 0 3 1537 169 166 TYR C C 177.055 0.074 1 1538 169 166 TYR CA C 62.450 0.029 1 1539 169 166 TYR CB C 39.132 0.117 1 1540 169 166 TYR N N 127.792 0.065 1 1541 170 167 GLU H H 8.576 0.006 1 1542 170 167 GLU HA H 3.840 0.003 1 1543 170 167 GLU HB2 H 2.214 0.014 2 1544 170 167 GLU HB3 H 2.131 0.003 2 1545 170 167 GLU HG2 H 2.522 0.017 2 1546 170 167 GLU HG3 H 2.425 0.017 2 1547 170 167 GLU C C 178.638 0.023 1 1548 170 167 GLU CA C 59.710 0.006 1 1549 170 167 GLU CB C 29.067 0.033 1 1550 170 167 GLU CG C 37.296 0 1 1551 170 167 GLU N N 117.250 0.03 1 1552 171 168 SER H H 7.854 0.006 1 1553 171 168 SER HA H 4.118 0.012 1 1554 171 168 SER HB2 H 4.168 0.008 2 1555 171 168 SER HB3 H 3.927 0.002 2 1556 171 168 SER C C 176.409 0.028 1 1557 171 168 SER CA C 61.999 0.031 1 1558 171 168 SER CB C 64.148 0.082 1 1559 171 168 SER N N 115.446 0.052 1 1560 172 169 TYR H H 7.531 0.005 1 1561 172 169 TYR HA H 3.895 0.004 1 1562 172 169 TYR HB2 H 3.084 0.003 2 1563 172 169 TYR HB3 H 2.262 0.025 2 1564 172 169 TYR HD1 H 7.175 0.009 3 1565 172 169 TYR HD2 H 7.072 0.019 3 1566 172 169 TYR CA C 60.459 0.071 1 1567 172 169 TYR CB C 37.004 0.024 1 1568 172 169 TYR N N 118.887 0.033 1 1569 173 170 GLU H H 7.552 0.007 1 1570 173 170 GLU HA H 3.684 0.005 1 1571 173 170 GLU HB2 H 1.853 0.006 2 1572 173 170 GLU HB3 H 1.692 0.002 2 1573 173 170 GLU HG2 H 2.198 0.004 2 1574 173 170 GLU HG3 H 2.111 0.002 2 1575 173 170 GLU C C 177.935 0.025 1 1576 173 170 GLU CA C 60.031 0.109 1 1577 173 170 GLU CB C 29.915 0.019 1 1578 173 170 GLU CG C 36.708 0 1 1579 173 170 GLU N N 118.753 0.03 1 1580 174 171 LYS H H 7.943 0.005 1 1581 174 171 LYS HA H 3.920 0.008 1 1582 174 171 LYS HB2 H 1.916 0.004 2 1583 174 171 LYS HB3 H 1.794 0.004 2 1584 174 171 LYS HD2 H 1.691 0.01 2 1585 174 171 LYS HD3 H 1.269 0.005 2 1586 174 171 LYS HE2 H 3.052 0.005 2 1587 174 171 LYS HE3 H 2.965 0.008 2 1588 174 171 LYS HG2 H 1.525 0.007 2 1589 174 171 LYS C C 178.297 0.033 1 1590 174 171 LYS CA C 59.803 0.023 1 1591 174 171 LYS CB C 32.567 0.035 1 1592 174 171 LYS CD C 29.595 0 1 1593 174 171 LYS CE C 42.087 0 1 1594 174 171 LYS CG C 24.899 0 1 1595 174 171 LYS N N 116.313 0.035 1 1596 175 172 LEU H H 6.745 0.005 1 1597 175 172 LEU HA H 4.291 0.005 1 1598 175 172 LEU HB2 H 1.796 0.002 2 1599 175 172 LEU HB3 H 1.352 0.005 2 1600 175 172 LEU HD1 H 0.830 0.005 2 1601 175 172 LEU HD2 H 0.806 0.004 2 1602 175 172 LEU HG H 1.676 0.003 1 1603 175 172 LEU C C 178.328 0.016 1 1604 175 172 LEU CA C 56.403 0.013 1 1605 175 172 LEU CB C 43.397 0.02 1 1606 175 172 LEU CD1 C 26.100 0 2 1607 175 172 LEU CD2 C 23.190 0 2 1608 175 172 LEU CG C 27.533 0 1 1609 175 172 LEU N N 116.842 0.026 1 1610 176 173 LEU H H 7.835 0.01 1 1611 176 173 LEU HA H 4.443 0.004 1 1612 176 173 LEU HB2 H 1.819 0.002 2 1613 176 173 LEU HB3 H 1.476 0.009 2 1614 176 173 LEU C C 178.719 0.094 1 1615 176 173 LEU CA C 57.048 0.05 1 1616 176 173 LEU CB C 42.884 0.03 1 1617 176 173 LEU N N 118.801 0.099 1 1618 177 174 LYS H H 8.079 0.004 1 1619 177 174 LYS C C 177.525 0.009 1 1620 177 174 LYS CA C 59.535 0.033 1 1621 177 174 LYS CB C 32.586 0.042 1 1622 177 174 LYS N N 118.180 0.064 1 1623 178 175 ASP H H 7.840 0.005 1 1624 178 175 ASP HA H 4.676 0.007 1 1625 178 175 ASP HB2 H 2.755 0.002 2 1626 178 175 ASP C C 176.890 0.032 1 1627 178 175 ASP CA C 55.404 0.034 1 1628 178 175 ASP CB C 41.601 0.015 1 1629 178 175 ASP N N 116.932 0.089 1 1630 179 176 LYS H H 7.843 0.007 1 1631 179 176 LYS HA H 4.371 0.003 1 1632 179 176 LYS HB2 H 1.866 0.003 2 1633 179 176 LYS HB3 H 1.737 0.007 2 1634 179 176 LYS HD2 H 1.688 0.004 2 1635 179 176 LYS HE2 H 3.011 0.004 2 1636 179 176 LYS HG2 H 1.441 0.004 2 1637 179 176 LYS C C 176.963 0.138 1 1638 179 176 LYS CA C 56.894 0.02 1 1639 179 176 LYS CB C 33.498 0.151 1 1640 179 176 LYS CD C 29.497 0 1 1641 179 176 LYS CE C 42.535 0 1 1642 179 176 LYS CG C 24.496 0 1 1643 179 176 LYS N N 117.696 0.039 1 1644 180 177 ILE H H 7.667 0.017 1 1645 180 177 ILE HA H 4.251 0.006 1 1646 180 177 ILE HB H 2.031 0.004 1 1647 180 177 ILE HD1 H 0.919 0.003 1 1648 180 177 ILE HG12 H 1.542 0.007 2 1649 180 177 ILE HG13 H 1.347 0.004 2 1650 180 177 ILE HG2 H 1.020 0.004 1 1651 180 177 ILE C C 175.885 0.023 1 1652 180 177 ILE CA C 61.073 0.233 1 1653 180 177 ILE CB C 38.696 0.055 1 1654 180 177 ILE CD1 C 13.489 0 1 1655 180 177 ILE CG1 C 27.383 0 1 1656 180 177 ILE CG2 C 18.060 0 1 1657 180 177 ILE N N 118.082 0.033 1 1658 181 178 LYS H H 8.051 0.011 1 1659 181 178 LYS C C 176.425 0.03 1 1660 181 178 LYS CA C 56.484 0.014 1 1661 181 178 LYS CB C 32.906 0.043 1 1662 181 178 LYS N N 123.742 0.083 1 1663 182 179 LEU H H 8.135 0.006 1 1664 182 179 LEU HA H 3.971 0.003 1 1665 182 179 LEU HB2 H 1.472 0.007 2 1666 182 179 LEU HB3 H 0.988 0.004 2 1667 182 179 LEU HD1 H 0.514 0.004 2 1668 182 179 LEU HD2 H -0.114 0.005 2 1669 182 179 LEU HG H 1.489 0.004 1 1670 182 179 LEU C C 173.942 0 1 1671 182 179 LEU CA C 57.433 0.009 1 1672 182 179 LEU CB C 42.594 0.009 1 1673 182 179 LEU CD1 C 27.612 0 2 1674 182 179 LEU CD2 C 23.804 0.002 2 1675 182 179 LEU CG C 26.088 0 1 1676 182 179 LEU N N 123.259 0.057 1 stop_ save_