data_16629 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of Helicobacter pylori SlyD ; _BMRB_accession_number 16629 _BMRB_flat_file_name bmr16629.str _Entry_type original _Submission_date 2009-12-07 _Accession_date 2009-12-07 _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 Cheng Tianfan . . 2 Li Hongyan . . 3 Xia Wei . . 4 Sze 'Kong Hung' . . 5 Sun Hongzhe . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 897 "13C chemical shifts" 655 "15N chemical shifts" 161 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ _Original_release_date 2012-08-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and functional study of SlyD from helicobacter pylori' _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 Cheng Tianfan . . 2 Li Hongyan . . 3 Xia Wei . . 4 Sze 'Kong Hung' . . 5 Sun Hongzhe . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _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 SlyD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SlyD $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SlyD _Molecular_mass 17039.195 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 151 _Mol_residue_sequence ; MQNHDLESIKQAALIEYEVR EQGSSIVLDSNISKEPLEFI IGTNQIIAGLEKAVLKAQIG EWEEVVIAPEEAYGVYESSY LQEVPRDQFEGIELEKGMSV FGQTEDNQTIQAIIKDFSAT HVMVDYNHPLAGKTLAFRFK VLGFREVSEEE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 ASN 4 HIS 5 ASP 6 LEU 7 GLU 8 SER 9 ILE 10 LYS 11 GLN 12 ALA 13 ALA 14 LEU 15 ILE 16 GLU 17 TYR 18 GLU 19 VAL 20 ARG 21 GLU 22 GLN 23 GLY 24 SER 25 SER 26 ILE 27 VAL 28 LEU 29 ASP 30 SER 31 ASN 32 ILE 33 SER 34 LYS 35 GLU 36 PRO 37 LEU 38 GLU 39 PHE 40 ILE 41 ILE 42 GLY 43 THR 44 ASN 45 GLN 46 ILE 47 ILE 48 ALA 49 GLY 50 LEU 51 GLU 52 LYS 53 ALA 54 VAL 55 LEU 56 LYS 57 ALA 58 GLN 59 ILE 60 GLY 61 GLU 62 TRP 63 GLU 64 GLU 65 VAL 66 VAL 67 ILE 68 ALA 69 PRO 70 GLU 71 GLU 72 ALA 73 TYR 74 GLY 75 VAL 76 TYR 77 GLU 78 SER 79 SER 80 TYR 81 LEU 82 GLN 83 GLU 84 VAL 85 PRO 86 ARG 87 ASP 88 GLN 89 PHE 90 GLU 91 GLY 92 ILE 93 GLU 94 LEU 95 GLU 96 LYS 97 GLY 98 MET 99 SER 100 VAL 101 PHE 102 GLY 103 GLN 104 THR 105 GLU 106 ASP 107 ASN 108 GLN 109 THR 110 ILE 111 GLN 112 ALA 113 ILE 114 ILE 115 LYS 116 ASP 117 PHE 118 SER 119 ALA 120 THR 121 HIS 122 VAL 123 MET 124 VAL 125 ASP 126 TYR 127 ASN 128 HIS 129 PRO 130 LEU 131 ALA 132 GLY 133 LYS 134 THR 135 LEU 136 ALA 137 PHE 138 ARG 139 PHE 140 LYS 141 VAL 142 LEU 143 GLY 144 PHE 145 ARG 146 GLU 147 VAL 148 SER 149 GLU 150 GLU 151 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 2KR7 "Solution Structure Of Helicobacter Pylori Slyd" 100.00 151 100.00 100.00 2.59e-103 DBJ BAJ58642 "peptidyl-prolyl cis-trans isomerase [Helicobacter pylori F32]" 100.00 185 98.68 99.34 1.23e-102 DBJ BAM96994 "peptidyl-prolyl cis-trans isomerase [Helicobacter pylori OK113]" 100.00 185 97.35 98.01 6.91e-101 DBJ BAO97129 "FKBP-type peptidyl-prolyl cis-trans isomerase slyD [Helicobacter pylori NY40]" 100.00 185 97.35 97.35 8.70e-100 EMBL CBI65934 "FKBP-type peptidyl-prolyl cis-trans isomerase SlyD [Helicobacter pylori B8]" 100.00 185 98.01 98.01 8.14e-101 GB AAD08168 "peptidyl-prolyl cis-trans isomerase, FKBP-type rotamase (slyD) [Helicobacter pylori 26695]" 100.00 185 100.00 100.00 1.92e-103 GB ABF85129 "peptidyl-prolyl cis-trans isomerase [Helicobacter pylori HPAG1]" 100.00 185 97.35 98.01 6.91e-101 GB ACX99620 "peptidyl-prolyl cis-trans isomerase [Helicobacter pylori 52]" 100.00 185 97.35 97.35 8.79e-100 GB ADO07305 "FKBP-type peptidyl-prolyl cis-trans isomerase slyD [Helicobacter pylori PeCan4]" 100.00 185 97.35 97.35 8.79e-100 GB ADU80316 "FKBP-type peptidyl-prolyl cis-trans isomerase slyD [Helicobacter pylori India7]" 100.00 185 97.35 98.01 5.38e-100 REF NP_207914 "peptidyl-prolyl cis-trans isomerase [Helicobacter pylori 26695]" 100.00 185 100.00 100.00 1.92e-103 REF WP_001179275 "peptidyl-prolyl cis-trans isomerase [Helicobacter pylori]" 100.00 185 97.35 97.35 9.49e-100 REF WP_001179276 "peptidyl-prolyl cis-trans isomerase [Helicobacter pylori]" 100.00 185 97.35 97.35 3.97e-99 REF WP_001179277 "peptidyl-prolyl cis-trans isomerase [Helicobacter pylori]" 100.00 185 97.35 97.35 2.06e-99 REF WP_001179282 "peptidyl-prolyl cis-trans isomerase [Helicobacter pylori]" 100.00 185 97.35 98.01 1.39e-100 SP O25748 "RecName: Full=FKBP-type peptidyl-prolyl cis-trans isomerase SlyD; Short=PPIase; AltName: Full=Metallochaperone SlyD" 100.00 185 100.00 100.00 1.92e-103 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity 'Helicobacter pylori' 210 Eubacteria . Helicobacter pylori 26695 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli BL21(DE3) pET-32a(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.3 mM in 20 mM Tris buffer,100 mM NaCl,0.02% NaN3, pH 6.8' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 1 1.5 '[U-100% 13C; U-100% 15N]' 'Tris buffer' 20 mM . . 'natural abundance' NaCl 100 mM . . 'natural abundance' NaN3 0.02 % . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 1 1.5 '[U-100% 13C; U-100% 15N]' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 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_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 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' 0.1 . M pH 6.8 . 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 'DSS is used for directly 1H referencing' 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 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.0000 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.10132918 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D HBHA(CO)NH' '3D HNHA' '3D HN(CO)CA' 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 SlyD _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 3.963 0.005 1 2 1 1 MET HB2 H 2.074 0.005 2 3 1 1 MET HB3 H 2.074 0.005 2 4 1 1 MET HE H 2.086 0.000 . 5 1 1 MET HG2 H 2.568 0.005 2 6 1 1 MET HG3 H 2.568 0.005 2 7 1 1 MET CA C 55.267 0.021 1 8 1 1 MET CB C 33.813 0.088 1 9 1 1 MET CE C 16.797 0.000 1 10 1 1 MET CG C 31.130 0.078 1 11 2 2 GLN HA H 4.370 0.008 1 12 2 2 GLN HB2 H 1.942 0.011 2 13 2 2 GLN HB3 H 2.011 0.008 2 14 2 2 GLN HE21 H 7.574 0.006 2 15 2 2 GLN HE22 H 6.891 0.008 2 16 2 2 GLN HG2 H 2.318 0.005 2 17 2 2 GLN HG3 H 2.318 0.005 2 18 2 2 GLN C C 175.186 0.004 1 19 2 2 GLN CA C 55.779 0.093 1 20 2 2 GLN CB C 29.693 0.143 1 21 2 2 GLN CD C 180.378 0.019 1 22 2 2 GLN CG C 33.757 0.092 1 23 2 2 GLN NE2 N 112.455 0.147 1 24 3 3 ASN H H 8.610 0.007 1 25 3 3 ASN HA H 4.641 0.014 1 26 3 3 ASN HB2 H 2.718 0.010 2 27 3 3 ASN HB3 H 2.775 0.021 2 28 3 3 ASN HD21 H 7.632 0.003 2 29 3 3 ASN HD22 H 6.924 0.007 2 30 3 3 ASN C C 175.072 0.021 1 31 3 3 ASN CA C 53.416 0.161 1 32 3 3 ASN CB C 38.937 0.154 1 33 3 3 ASN CG C 176.822 0.014 1 34 3 3 ASN N N 120.614 0.191 1 35 3 3 ASN ND2 N 112.836 0.148 1 36 4 4 HIS H H 8.447 0.008 1 37 4 4 HIS HA H 4.608 0.006 1 38 4 4 HIS HB2 H 3.054 0.004 2 39 4 4 HIS HB3 H 3.162 0.012 2 40 4 4 HIS HD2 H 7.100 0.030 1 41 4 4 HIS HE1 H 8.138 0.000 1 42 4 4 HIS C C 174.709 0.017 1 43 4 4 HIS CA C 56.212 0.080 1 44 4 4 HIS CB C 30.263 0.150 1 45 4 4 HIS CD2 C 120.125 0.086 1 46 4 4 HIS CE1 C 137.457 0.000 1 47 4 4 HIS N N 119.971 0.206 1 48 5 5 ASP H H 8.367 0.008 1 49 5 5 ASP HA H 4.570 0.014 1 50 5 5 ASP HB2 H 2.604 0.005 2 51 5 5 ASP HB3 H 2.710 0.005 2 52 5 5 ASP C C 176.352 0.011 1 53 5 5 ASP CA C 54.655 0.124 1 54 5 5 ASP CB C 40.965 0.121 1 55 5 5 ASP N N 121.281 0.137 1 56 6 6 LEU H H 8.182 0.011 1 57 6 6 LEU HA H 4.287 0.009 1 58 6 6 LEU HB2 H 1.600 0.009 2 59 6 6 LEU HB3 H 1.666 0.009 2 60 6 6 LEU HD1 H 0.918 0.005 . 61 6 6 LEU HD2 H 0.851 0.004 . 62 6 6 LEU HG H 1.617 0.004 1 63 6 6 LEU C C 177.664 0.005 1 64 6 6 LEU CA C 55.531 0.141 1 65 6 6 LEU CB C 42.260 0.072 1 66 6 6 LEU CD1 C 25.008 0.078 2 67 6 6 LEU CD2 C 23.346 0.068 2 68 6 6 LEU CG C 27.020 0.028 1 69 6 6 LEU N N 121.944 0.162 1 70 7 7 GLU H H 8.307 0.010 1 71 7 7 GLU HA H 4.261 0.005 1 72 7 7 GLU HB2 H 1.961 0.005 2 73 7 7 GLU HB3 H 2.076 0.015 2 74 7 7 GLU HG2 H 2.263 0.010 2 75 7 7 GLU HG3 H 2.263 0.010 2 76 7 7 GLU C C 176.569 0.007 1 77 7 7 GLU CA C 56.952 0.105 1 78 7 7 GLU CB C 30.253 0.094 1 79 7 7 GLU CG C 36.350 0.078 1 80 7 7 GLU N N 120.375 0.193 1 81 8 8 SER H H 8.142 0.011 1 82 8 8 SER HA H 4.441 0.010 1 83 8 8 SER HB2 H 3.838 0.010 2 84 8 8 SER HB3 H 3.838 0.010 2 85 8 8 SER C C 174.012 0.007 1 86 8 8 SER CA C 58.268 0.150 1 87 8 8 SER CB C 63.952 0.169 1 88 8 8 SER N N 116.048 0.132 1 89 9 9 ILE H H 7.950 0.008 1 90 9 9 ILE HA H 4.233 0.011 1 91 9 9 ILE HB H 1.803 0.009 1 92 9 9 ILE HD1 H 0.800 0.016 . 93 9 9 ILE HG12 H 1.448 0.010 2 94 9 9 ILE HG13 H 1.149 0.009 2 95 9 9 ILE HG2 H 0.874 0.004 . 96 9 9 ILE C C 175.808 0.003 1 97 9 9 ILE CA C 60.863 0.118 1 98 9 9 ILE CB C 39.025 0.075 1 99 9 9 ILE CD1 C 12.928 0.037 1 100 9 9 ILE CG1 C 27.301 0.076 1 101 9 9 ILE CG2 C 17.589 0.048 1 102 9 9 ILE N N 122.817 0.188 1 103 10 10 LYS H H 8.623 0.004 1 104 10 10 LYS HA H 4.508 0.011 1 105 10 10 LYS HB2 H 1.734 0.010 2 106 10 10 LYS HB3 H 1.734 0.010 2 107 10 10 LYS HD2 H 1.624 0.006 2 108 10 10 LYS HD3 H 1.624 0.006 2 109 10 10 LYS HE2 H 2.917 0.007 2 110 10 10 LYS HE3 H 2.917 0.007 2 111 10 10 LYS HG2 H 1.346 0.007 2 112 10 10 LYS HG3 H 1.474 0.003 2 113 10 10 LYS C C 175.144 0.009 1 114 10 10 LYS CA C 55.651 0.145 1 115 10 10 LYS CB C 33.787 0.131 1 116 10 10 LYS CD C 29.054 0.065 1 117 10 10 LYS CE C 41.834 0.223 1 118 10 10 LYS CG C 25.098 0.069 1 119 10 10 LYS N N 127.185 0.130 1 120 11 11 GLN H H 8.765 0.004 1 121 11 11 GLN HA H 5.043 0.014 1 122 11 11 GLN HB2 H 1.816 0.011 2 123 11 11 GLN HB3 H 1.961 0.012 2 124 11 11 GLN HE21 H 6.487 0.002 2 125 11 11 GLN HE22 H 7.240 0.003 2 126 11 11 GLN HG2 H 2.225 0.009 2 127 11 11 GLN HG3 H 2.137 0.013 2 128 11 11 GLN C C 173.532 0.004 1 129 11 11 GLN CA C 54.552 0.079 1 130 11 11 GLN CB C 32.943 0.128 1 131 11 11 GLN CD C 179.415 0.010 1 132 11 11 GLN CG C 34.244 0.064 1 133 11 11 GLN N N 121.244 0.121 1 134 11 11 GLN NE2 N 110.157 0.105 1 135 12 12 ALA H H 9.123 0.008 1 136 12 12 ALA HA H 5.193 0.015 1 137 12 12 ALA HB H 1.013 0.016 . 138 12 12 ALA C C 176.067 0.012 1 139 12 12 ALA CA C 49.616 0.078 1 140 12 12 ALA CB C 21.734 0.116 1 141 12 12 ALA N N 124.187 0.122 1 142 13 13 ALA H H 8.284 0.007 1 143 13 13 ALA HA H 4.624 0.008 1 144 13 13 ALA HB H 0.580 0.032 . 145 13 13 ALA C C 174.834 1.052 1 146 13 13 ALA CA C 50.040 0.142 1 147 13 13 ALA CB C 22.536 0.083 1 148 13 13 ALA N N 123.289 0.153 1 149 14 14 LEU H H 7.538 0.008 1 150 14 14 LEU HA H 5.399 0.010 1 151 14 14 LEU HB2 H 1.399 0.012 2 152 14 14 LEU HB3 H 1.399 0.012 2 153 14 14 LEU HD1 H 0.702 0.005 . 154 14 14 LEU HD2 H 0.742 0.003 . 155 14 14 LEU HG H 1.375 0.005 1 156 14 14 LEU C C 177.245 0.030 1 157 14 14 LEU CA C 53.457 0.111 1 158 14 14 LEU CB C 45.353 0.074 1 159 14 14 LEU CD1 C 24.487 0.011 2 160 14 14 LEU CD2 C 25.538 0.053 2 161 14 14 LEU CG C 27.694 0.142 1 162 14 14 LEU N N 120.842 0.117 1 163 15 15 ILE H H 9.405 0.005 1 164 15 15 ILE HA H 5.769 0.013 1 165 15 15 ILE HB H 2.062 0.008 1 166 15 15 ILE HD1 H 0.641 0.004 . 167 15 15 ILE HG12 H 1.367 0.011 2 168 15 15 ILE HG13 H 1.704 0.008 2 169 15 15 ILE HG2 H 1.067 0.007 . 170 15 15 ILE C C 175.040 0.011 1 171 15 15 ILE CA C 59.124 0.118 1 172 15 15 ILE CB C 43.625 0.081 1 173 15 15 ILE CD1 C 13.947 0.037 1 174 15 15 ILE CG1 C 26.468 0.114 1 175 15 15 ILE CG2 C 18.124 0.048 1 176 15 15 ILE N N 116.078 0.117 1 177 16 16 GLU H H 8.822 0.004 1 178 16 16 GLU HA H 5.263 0.014 1 179 16 16 GLU HB2 H 1.899 0.015 2 180 16 16 GLU HB3 H 2.042 0.006 2 181 16 16 GLU HG2 H 2.218 0.006 2 182 16 16 GLU HG3 H 2.218 0.006 2 183 16 16 GLU C C 175.595 0.016 1 184 16 16 GLU CA C 54.682 0.105 1 185 16 16 GLU CB C 34.099 0.076 1 186 16 16 GLU CG C 36.909 0.084 1 187 16 16 GLU N N 123.419 0.119 1 188 17 17 TYR H H 9.649 0.006 1 189 17 17 TYR HA H 6.236 0.014 1 190 17 17 TYR HB2 H 3.133 0.014 2 191 17 17 TYR HB3 H 3.308 0.011 2 192 17 17 TYR HD1 H 6.775 0.005 3 193 17 17 TYR HD2 H 6.775 0.005 3 194 17 17 TYR HE1 H 6.700 0.009 3 195 17 17 TYR HE2 H 6.700 0.009 3 196 17 17 TYR C C 172.451 0.004 1 197 17 17 TYR CA C 57.391 0.133 1 198 17 17 TYR CB C 43.052 0.126 1 199 17 17 TYR CD1 C 132.587 0.056 3 200 17 17 TYR CE1 C 117.231 0.051 3 201 17 17 TYR N N 118.169 0.124 1 202 18 18 GLU H H 9.380 0.004 1 203 18 18 GLU HA H 5.071 0.014 1 204 18 18 GLU HB2 H 2.152 0.010 2 205 18 18 GLU HB3 H 2.152 0.010 2 206 18 18 GLU HG2 H 2.279 0.004 2 207 18 18 GLU HG3 H 2.279 0.004 2 208 18 18 GLU C C 174.165 0.003 1 209 18 18 GLU CA C 55.553 0.140 1 210 18 18 GLU CB C 34.054 0.041 1 211 18 18 GLU CG C 36.603 0.044 1 212 18 18 GLU N N 116.448 0.152 1 213 19 19 VAL H H 8.603 0.004 1 214 19 19 VAL HA H 5.092 0.012 1 215 19 19 VAL HB H 1.290 0.009 1 216 19 19 VAL HG1 H 0.861 0.006 . 217 19 19 VAL HG2 H 0.307 0.005 . 218 19 19 VAL C C 172.373 0.002 1 219 19 19 VAL CA C 59.109 0.125 1 220 19 19 VAL CB C 34.942 0.063 1 221 19 19 VAL CG1 C 20.082 0.086 2 222 19 19 VAL CG2 C 23.773 0.020 2 223 19 19 VAL N N 121.035 0.098 1 224 20 20 ARG H H 8.436 0.012 1 225 20 20 ARG HA H 4.771 0.014 1 226 20 20 ARG HB2 H 1.473 0.011 2 227 20 20 ARG HB3 H 1.881 0.013 2 228 20 20 ARG HD2 H 3.169 0.011 2 229 20 20 ARG HD3 H 3.169 0.011 2 230 20 20 ARG HE H 6.764 0.006 1 231 20 20 ARG HG2 H 1.465 0.009 2 232 20 20 ARG HG3 H 1.465 0.009 2 233 20 20 ARG C C 174.845 0.007 1 234 20 20 ARG CA C 53.847 0.110 1 235 20 20 ARG CB C 34.778 0.102 1 236 20 20 ARG CD C 43.124 0.127 1 237 20 20 ARG CG C 27.131 0.164 1 238 20 20 ARG N N 125.965 0.174 1 239 20 20 ARG NE N 84.808 0.086 1 240 21 21 GLU H H 9.616 0.004 1 241 21 21 GLU HA H 4.514 0.010 1 242 21 21 GLU HB2 H 1.894 0.011 2 243 21 21 GLU HB3 H 2.016 0.006 2 244 21 21 GLU HG2 H 2.463 0.011 2 245 21 21 GLU HG3 H 2.463 0.011 2 246 21 21 GLU C C 176.258 0.002 1 247 21 21 GLU CA C 56.999 0.109 1 248 21 21 GLU CB C 29.938 0.064 1 249 21 21 GLU CG C 36.926 0.031 1 250 21 21 GLU N N 123.412 0.131 1 251 22 22 GLN H H 8.531 0.007 1 252 22 22 GLN HA H 4.163 0.011 1 253 22 22 GLN HB2 H 1.923 0.004 2 254 22 22 GLN HB3 H 1.616 0.008 2 255 22 22 GLN HE21 H 7.505 0.003 2 256 22 22 GLN HE22 H 6.767 0.004 2 257 22 22 GLN HG2 H 2.316 0.007 2 258 22 22 GLN HG3 H 2.316 0.007 2 259 22 22 GLN C C 177.098 0.006 1 260 22 22 GLN CA C 58.262 0.142 1 261 22 22 GLN CB C 28.343 0.072 1 262 22 22 GLN CD C 178.647 0.011 1 263 22 22 GLN CG C 32.771 0.083 1 264 22 22 GLN N N 126.007 0.176 1 265 22 22 GLN NE2 N 110.302 0.112 1 266 23 23 GLY H H 8.811 0.005 1 267 23 23 GLY HA2 H 4.267 0.002 2 268 23 23 GLY HA3 H 3.674 0.004 2 269 23 23 GLY C C 173.493 0.028 1 270 23 23 GLY CA C 45.299 0.117 1 271 23 23 GLY N N 116.182 0.124 1 272 24 24 SER H H 8.233 0.003 1 273 24 24 SER HA H 4.832 0.011 1 274 24 24 SER HB2 H 4.081 0.010 2 275 24 24 SER HB3 H 3.783 0.018 2 276 24 24 SER C C 174.529 0.009 1 277 24 24 SER CA C 55.773 0.121 1 278 24 24 SER CB C 64.537 0.142 1 279 24 24 SER N N 114.998 0.143 1 280 25 25 SER H H 8.685 0.006 1 281 25 25 SER HA H 4.498 0.009 1 282 25 25 SER HB2 H 3.970 0.003 2 283 25 25 SER HB3 H 3.841 0.000 2 284 25 25 SER C C 174.674 0.019 1 285 25 25 SER CA C 58.861 0.160 1 286 25 25 SER CB C 64.178 0.070 1 287 25 25 SER N N 119.280 0.111 1 288 26 26 ILE H H 7.884 0.004 1 289 26 26 ILE HA H 3.935 0.010 1 290 26 26 ILE HB H 1.752 0.009 1 291 26 26 ILE HD1 H 0.841 0.009 . 292 26 26 ILE HG12 H 1.524 0.014 2 293 26 26 ILE HG13 H 1.177 0.008 2 294 26 26 ILE HG2 H 0.809 0.008 . 295 26 26 ILE C C 175.805 0.001 1 296 26 26 ILE CA C 61.133 0.130 1 297 26 26 ILE CB C 38.317 0.075 1 298 26 26 ILE CD1 C 12.061 0.065 1 299 26 26 ILE CG1 C 27.599 0.027 1 300 26 26 ILE CG2 C 16.974 0.044 1 301 26 26 ILE N N 123.598 0.141 1 302 27 27 VAL H H 8.708 0.004 1 303 27 27 VAL HA H 3.895 0.012 1 304 27 27 VAL HB H 1.985 0.009 1 305 27 27 VAL HG1 H 0.932 0.009 . 306 27 27 VAL HG2 H 0.932 0.009 . 307 27 27 VAL C C 176.664 0.021 1 308 27 27 VAL CA C 63.665 0.124 1 309 27 27 VAL CB C 31.868 0.064 1 310 27 27 VAL CG1 C 22.399 0.028 2 311 27 27 VAL CG2 C 22.370 0.016 2 312 27 27 VAL N N 129.394 0.129 1 313 28 28 LEU H H 9.182 0.004 1 314 28 28 LEU HA H 4.270 0.016 1 315 28 28 LEU HB2 H 1.485 0.007 2 316 28 28 LEU HB3 H 1.485 0.007 2 317 28 28 LEU HD1 H 0.834 0.015 . 318 28 28 LEU HD2 H 0.834 0.015 . 319 28 28 LEU HG H 1.854 0.007 1 320 28 28 LEU C C 176.955 0.018 1 321 28 28 LEU CA C 56.153 0.103 1 322 28 28 LEU CB C 43.181 0.048 1 323 28 28 LEU CD1 C 26.094 0.000 2 324 28 28 LEU CD2 C 25.974 0.002 2 325 28 28 LEU CG C 26.846 0.034 1 326 28 28 LEU N N 129.985 0.110 1 327 29 29 ASP H H 7.378 0.011 1 328 29 29 ASP HA H 4.801 0.014 1 329 29 29 ASP HB2 H 2.930 0.013 2 330 29 29 ASP HB3 H 2.401 0.016 2 331 29 29 ASP C C 173.798 0.000 1 332 29 29 ASP CA C 53.814 0.136 1 333 29 29 ASP CB C 43.558 0.089 1 334 29 29 ASP N N 114.925 0.175 1 335 30 30 SER H H 8.037 0.008 1 336 30 30 SER HA H 4.892 0.009 1 337 30 30 SER HB2 H 3.567 0.006 2 338 30 30 SER HB3 H 4.177 0.008 2 339 30 30 SER C C 174.106 0.004 1 340 30 30 SER CA C 56.555 0.114 1 341 30 30 SER CB C 64.987 0.137 1 342 30 30 SER N N 116.584 0.155 1 343 31 31 ASN H H 8.292 0.008 1 344 31 31 ASN HA H 4.716 0.018 1 345 31 31 ASN HB2 H 3.454 0.014 2 346 31 31 ASN HB3 H 2.605 0.012 2 347 31 31 ASN HD21 H 7.632 0.004 2 348 31 31 ASN HD22 H 6.636 0.013 2 349 31 31 ASN C C 175.689 0.037 1 350 31 31 ASN CA C 51.879 0.135 1 351 31 31 ASN CB C 38.565 0.122 1 352 31 31 ASN N N 123.555 0.175 1 353 31 31 ASN ND2 N 108.251 0.119 1 354 32 32 ILE H H 7.926 0.009 1 355 32 32 ILE HA H 3.879 0.013 1 356 32 32 ILE HB H 1.655 0.006 1 357 32 32 ILE HD1 H 0.811 0.005 . 358 32 32 ILE HG12 H 1.316 0.008 . 359 32 32 ILE HG13 H 1.316 0.008 . 360 32 32 ILE HG2 H 1.017 0.005 . 361 32 32 ILE C C 178.353 0.012 1 362 32 32 ILE CA C 64.060 0.096 1 363 32 32 ILE CB C 37.370 0.089 1 364 32 32 ILE CD1 C 13.700 0.028 1 365 32 32 ILE CG1 C 28.614 0.035 1 366 32 32 ILE CG2 C 17.083 0.022 1 367 32 32 ILE N N 122.026 0.126 1 368 33 33 SER H H 9.124 0.009 1 369 33 33 SER HA H 4.264 0.011 1 370 33 33 SER HB2 H 4.108 0.008 2 371 33 33 SER HB3 H 4.108 0.008 2 372 33 33 SER C C 173.512 0.000 1 373 33 33 SER CA C 60.360 0.095 1 374 33 33 SER CB C 63.039 0.069 1 375 33 33 SER N N 120.447 0.157 1 376 34 34 LYS H H 7.919 0.003 1 377 34 34 LYS HA H 4.665 0.012 1 378 34 34 LYS HB2 H 2.078 0.010 2 379 34 34 LYS HB3 H 1.565 0.011 2 380 34 34 LYS HD2 H 1.726 0.006 2 381 34 34 LYS HD3 H 1.726 0.006 2 382 34 34 LYS HE2 H 3.030 0.006 2 383 34 34 LYS HE3 H 3.030 0.006 2 384 34 34 LYS HG2 H 1.306 0.006 2 385 34 34 LYS HG3 H 1.381 0.003 2 386 34 34 LYS C C 175.084 0.008 1 387 34 34 LYS CA C 54.669 0.071 1 388 34 34 LYS CB C 32.820 0.069 1 389 34 34 LYS CD C 29.081 0.083 1 390 34 34 LYS CE C 41.901 0.143 1 391 34 34 LYS CG C 24.622 0.075 1 392 34 34 LYS N N 122.058 0.226 1 393 35 35 GLU H H 7.990 0.008 1 394 35 35 GLU HA H 4.666 0.013 1 395 35 35 GLU HB2 H 2.056 0.010 2 396 35 35 GLU HB3 H 2.056 0.010 2 397 35 35 GLU HG2 H 2.388 0.010 2 398 35 35 GLU HG3 H 2.388 0.010 2 399 35 35 GLU C C 174.281 0.000 1 400 35 35 GLU CA C 54.868 0.174 1 401 35 35 GLU CB C 29.630 0.067 1 402 35 35 GLU CG C 35.926 0.026 1 403 35 35 GLU N N 121.588 0.196 1 404 36 36 PRO HA H 4.404 0.006 1 405 36 36 PRO HB2 H 2.047 0.010 2 406 36 36 PRO HB3 H 1.688 0.009 2 407 36 36 PRO HD2 H 3.684 0.008 2 408 36 36 PRO HD3 H 3.882 0.008 2 409 36 36 PRO HG2 H 1.962 0.006 2 410 36 36 PRO HG3 H 1.962 0.006 2 411 36 36 PRO C C 175.248 0.001 1 412 36 36 PRO CA C 62.967 0.097 1 413 36 36 PRO CB C 32.268 0.050 1 414 36 36 PRO CD C 50.607 0.101 1 415 36 36 PRO CG C 27.352 0.040 1 416 37 37 LEU H H 8.536 0.004 1 417 37 37 LEU HA H 4.646 0.010 1 418 37 37 LEU HB2 H 1.975 0.007 2 419 37 37 LEU HB3 H 1.764 0.012 2 420 37 37 LEU HD1 H 0.830 0.008 . 421 37 37 LEU HD2 H 1.076 0.009 . 422 37 37 LEU HG H 1.573 0.009 1 423 37 37 LEU C C 174.556 0.012 1 424 37 37 LEU CA C 54.570 0.068 1 425 37 37 LEU CB C 43.594 0.097 1 426 37 37 LEU CD1 C 25.817 0.140 2 427 37 37 LEU CD2 C 23.838 0.018 2 428 37 37 LEU CG C 27.925 0.044 1 429 37 37 LEU N N 123.981 0.105 1 430 38 38 GLU H H 8.804 0.007 1 431 38 38 GLU HA H 5.728 0.011 1 432 38 38 GLU HB2 H 1.755 0.002 2 433 38 38 GLU HB3 H 2.013 0.013 2 434 38 38 GLU HG2 H 1.865 0.001 2 435 38 38 GLU HG3 H 1.964 0.009 2 436 38 38 GLU C C 175.505 0.000 1 437 38 38 GLU CA C 53.963 0.058 1 438 38 38 GLU CB C 32.316 0.039 1 439 38 38 GLU CG C 38.203 0.048 1 440 38 38 GLU N N 129.109 0.175 1 441 39 39 PHE HD1 H 6.879 0.000 3 442 39 39 PHE HD2 H 6.879 0.000 3 443 39 39 PHE HE1 H 6.993 0.000 3 444 39 39 PHE HE2 H 6.993 0.000 3 445 39 39 PHE CB C 42.109 0.033 1 446 40 40 ILE HA H 4.332 0.012 1 447 40 40 ILE HB H 1.849 0.007 1 448 40 40 ILE HD1 H 0.802 0.004 . 449 40 40 ILE HG12 H 1.642 0.001 2 450 40 40 ILE HG13 H 1.153 0.004 2 451 40 40 ILE HG2 H 0.940 0.015 . 452 40 40 ILE C C 177.500 0.003 1 453 40 40 ILE CA C 60.227 0.086 1 454 40 40 ILE CB C 36.673 0.051 1 455 40 40 ILE CD1 C 11.850 0.026 1 456 40 40 ILE CG1 C 28.100 0.000 1 457 40 40 ILE CG2 C 18.050 0.000 1 458 41 41 ILE H H 8.837 0.003 1 459 41 41 ILE HA H 3.998 0.012 1 460 41 41 ILE HB H 2.011 0.011 1 461 41 41 ILE HD1 H 0.779 0.005 . 462 41 41 ILE HG12 H 1.282 0.010 2 463 41 41 ILE HG13 H 1.466 0.003 2 464 41 41 ILE HG2 H 1.020 0.007 . 465 41 41 ILE C C 178.001 0.013 1 466 41 41 ILE CA C 62.103 0.095 1 467 41 41 ILE CB C 37.568 0.059 1 468 41 41 ILE CD1 C 12.821 0.010 1 469 41 41 ILE CG1 C 28.946 0.061 1 470 41 41 ILE CG2 C 17.838 0.049 1 471 41 41 ILE N N 133.601 0.124 1 472 42 42 GLY H H 10.392 0.003 1 473 42 42 GLY HA2 H 4.226 0.007 2 474 42 42 GLY HA3 H 4.013 0.012 2 475 42 42 GLY C C 176.211 0.022 1 476 42 42 GLY CA C 46.117 0.156 1 477 42 42 GLY N N 116.751 0.108 1 478 43 43 THR H H 7.912 0.004 1 479 43 43 THR HA H 4.624 0.010 1 480 43 43 THR HB H 4.535 0.011 1 481 43 43 THR HG2 H 1.114 0.012 . 482 43 43 THR C C 174.508 0.007 1 483 43 43 THR CA C 60.809 0.167 1 484 43 43 THR CB C 69.847 0.120 1 485 43 43 THR CG2 C 21.882 0.140 1 486 43 43 THR N N 108.373 0.119 1 487 44 44 ASN H H 9.587 0.007 1 488 44 44 ASN HA H 4.579 0.012 1 489 44 44 ASN HB2 H 3.023 0.012 2 490 44 44 ASN HB3 H 2.851 0.008 2 491 44 44 ASN HD21 H 7.546 0.006 2 492 44 44 ASN HD22 H 6.815 0.007 2 493 44 44 ASN C C 175.501 0.013 1 494 44 44 ASN CA C 54.445 0.090 1 495 44 44 ASN CB C 37.341 0.132 1 496 44 44 ASN CG C 178.653 0.008 1 497 44 44 ASN N N 121.512 0.153 1 498 44 44 ASN ND2 N 112.813 0.159 1 499 45 45 GLN H H 9.146 0.006 1 500 45 45 GLN HA H 4.096 0.012 1 501 45 45 GLN HB2 H 2.208 0.015 2 502 45 45 GLN HB3 H 2.038 0.012 2 503 45 45 GLN HE21 H 7.625 0.003 2 504 45 45 GLN HE22 H 6.785 0.005 2 505 45 45 GLN HG2 H 2.512 0.011 2 506 45 45 GLN HG3 H 2.737 0.008 2 507 45 45 GLN C C 176.426 0.012 1 508 45 45 GLN CA C 58.055 0.087 1 509 45 45 GLN CB C 30.207 0.105 1 510 45 45 GLN CD C 180.454 0.010 1 511 45 45 GLN CG C 34.543 0.055 1 512 45 45 GLN N N 118.289 0.150 1 513 45 45 GLN NE2 N 111.532 0.149 1 514 46 46 ILE H H 6.930 0.004 1 515 46 46 ILE HA H 4.444 0.011 1 516 46 46 ILE HB H 1.248 0.007 1 517 46 46 ILE HD1 H -0.364 0.008 . 518 46 46 ILE HG12 H 0.106 0.011 2 519 46 46 ILE HG13 H 0.848 0.008 2 520 46 46 ILE HG2 H 0.199 0.003 . 521 46 46 ILE C C 175.275 0.006 1 522 46 46 ILE CA C 57.902 0.132 1 523 46 46 ILE CB C 42.245 0.048 1 524 46 46 ILE CD1 C 13.780 0.018 1 525 46 46 ILE CG1 C 25.382 0.029 1 526 46 46 ILE CG2 C 17.044 0.019 1 527 46 46 ILE N N 109.950 0.116 1 528 47 47 ILE H H 7.366 0.007 1 529 47 47 ILE HA H 3.794 0.010 1 530 47 47 ILE HB H 1.876 0.014 1 531 47 47 ILE HD1 H 0.592 0.006 . 532 47 47 ILE HG12 H 0.829 0.006 2 533 47 47 ILE HG13 H 1.150 0.006 2 534 47 47 ILE HG2 H 0.033 0.007 . 535 47 47 ILE C C 177.263 0.036 1 536 47 47 ILE CA C 62.308 0.137 1 537 47 47 ILE CB C 37.936 0.083 1 538 47 47 ILE CD1 C 15.035 0.022 1 539 47 47 ILE CG1 C 25.430 0.013 1 540 47 47 ILE CG2 C 18.013 0.017 1 541 47 47 ILE N N 115.035 0.159 1 542 48 48 ALA H H 8.631 0.006 1 543 48 48 ALA HA H 4.084 0.008 1 544 48 48 ALA HB H 1.380 0.012 . 545 48 48 ALA C C 181.550 0.016 1 546 48 48 ALA CA C 55.453 0.201 1 547 48 48 ALA CB C 18.844 0.222 1 548 48 48 ALA N N 127.160 0.109 1 549 49 49 GLY H H 9.462 0.003 1 550 49 49 GLY HA2 H 3.563 0.011 2 551 49 49 GLY HA3 H 3.783 0.012 2 552 49 49 GLY C C 175.772 0.016 1 553 49 49 GLY CA C 46.799 0.200 1 554 49 49 GLY N N 102.053 0.131 1 555 50 50 LEU H H 6.786 0.004 1 556 50 50 LEU HA H 3.761 0.013 1 557 50 50 LEU HB2 H 1.270 0.011 2 558 50 50 LEU HB3 H 0.059 0.009 2 559 50 50 LEU HD1 H -0.145 0.004 . 560 50 50 LEU HD2 H -0.329 0.005 . 561 50 50 LEU HG H 0.602 0.008 1 562 50 50 LEU C C 176.329 0.036 1 563 50 50 LEU CA C 55.850 0.079 1 564 50 50 LEU CB C 41.168 0.084 1 565 50 50 LEU CD1 C 24.330 0.041 2 566 50 50 LEU CD2 C 21.114 0.019 2 567 50 50 LEU CG C 25.966 0.011 1 568 50 50 LEU N N 120.384 0.161 1 569 51 51 GLU H H 7.380 0.007 1 570 51 51 GLU HA H 3.422 0.008 1 571 51 51 GLU HB2 H 1.920 0.008 2 572 51 51 GLU HB3 H 1.800 0.006 2 573 51 51 GLU HG2 H 2.123 0.004 2 574 51 51 GLU HG3 H 2.319 0.011 2 575 51 51 GLU C C 177.189 0.002 1 576 51 51 GLU CA C 61.366 0.107 1 577 51 51 GLU CB C 28.774 0.048 1 578 51 51 GLU CG C 37.144 0.139 1 579 51 51 GLU N N 120.955 0.151 1 580 52 52 LYS H H 7.729 0.005 1 581 52 52 LYS HA H 3.880 0.016 1 582 52 52 LYS HB2 H 1.758 0.009 2 583 52 52 LYS HB3 H 1.758 0.009 2 584 52 52 LYS HD2 H 1.683 0.002 2 585 52 52 LYS HD3 H 1.683 0.002 2 586 52 52 LYS HE2 H 2.919 0.004 2 587 52 52 LYS HE3 H 2.919 0.004 2 588 52 52 LYS HG2 H 1.606 0.002 2 589 52 52 LYS HG3 H 1.405 0.008 2 590 52 52 LYS C C 178.680 0.007 1 591 52 52 LYS CA C 59.704 0.147 1 592 52 52 LYS CB C 32.663 0.099 1 593 52 52 LYS CD C 29.392 0.080 1 594 52 52 LYS CE C 41.653 0.000 1 595 52 52 LYS CG C 25.289 0.029 1 596 52 52 LYS N N 114.387 0.135 1 597 53 53 ALA H H 6.818 0.009 1 598 53 53 ALA HA H 4.128 0.014 1 599 53 53 ALA HB H 1.470 0.010 . 600 53 53 ALA C C 180.693 0.010 1 601 53 53 ALA CA C 54.758 0.101 1 602 53 53 ALA CB C 18.705 0.080 1 603 53 53 ALA N N 120.158 0.147 1 604 54 54 VAL H H 8.367 0.010 1 605 54 54 VAL HA H 3.547 0.009 1 606 54 54 VAL HB H 2.367 0.009 1 607 54 54 VAL HG1 H 0.982 0.005 . 608 54 54 VAL HG2 H 0.604 0.003 . 609 54 54 VAL C C 177.570 0.021 1 610 54 54 VAL CA C 66.138 0.123 1 611 54 54 VAL CB C 31.435 0.090 1 612 54 54 VAL CG1 C 20.600 0.016 2 613 54 54 VAL CG2 C 23.778 0.016 2 614 54 54 VAL N N 121.288 0.122 1 615 55 55 LEU H H 7.669 0.007 1 616 55 55 LEU HA H 4.178 0.013 1 617 55 55 LEU HB2 H 1.875 0.010 2 618 55 55 LEU HB3 H 1.574 0.003 2 619 55 55 LEU HD1 H 0.989 0.004 . 620 55 55 LEU HD2 H 0.959 0.010 . 621 55 55 LEU HG H 2.004 0.011 1 622 55 55 LEU C C 177.819 0.014 1 623 55 55 LEU CA C 57.298 0.123 1 624 55 55 LEU CB C 41.854 0.058 1 625 55 55 LEU CD1 C 25.420 0.105 2 626 55 55 LEU CD2 C 22.438 0.006 2 627 55 55 LEU CG C 27.268 0.013 1 628 55 55 LEU N N 116.340 0.118 1 629 56 56 LYS H H 7.161 0.006 1 630 56 56 LYS HA H 4.604 0.013 1 631 56 56 LYS HB2 H 2.013 0.017 2 632 56 56 LYS HB3 H 1.879 0.009 2 633 56 56 LYS HD2 H 1.733 0.003 2 634 56 56 LYS HD3 H 1.733 0.003 2 635 56 56 LYS HE2 H 3.039 0.006 2 636 56 56 LYS HE3 H 3.039 0.006 2 637 56 56 LYS HG2 H 1.591 0.009 2 638 56 56 LYS HG3 H 1.591 0.009 2 639 56 56 LYS C C 175.930 0.003 1 640 56 56 LYS CA C 55.623 0.118 1 641 56 56 LYS CB C 33.838 0.117 1 642 56 56 LYS CD C 29.064 0.112 1 643 56 56 LYS CE C 42.075 0.156 1 644 56 56 LYS CG C 24.470 0.042 1 645 56 56 LYS N N 115.776 0.126 1 646 57 57 ALA H H 7.312 0.004 1 647 57 57 ALA HA H 4.547 0.021 1 648 57 57 ALA HB H 1.747 0.009 . 649 57 57 ALA C C 177.940 0.007 1 650 57 57 ALA CA C 52.530 0.153 1 651 57 57 ALA CB C 21.191 0.084 1 652 57 57 ALA N N 124.339 0.121 1 653 58 58 GLN H H 8.729 0.007 1 654 58 58 GLN HA H 4.474 0.010 1 655 58 58 GLN HB2 H 1.945 0.006 2 656 58 58 GLN HB3 H 2.015 0.011 2 657 58 58 GLN HE21 H 7.767 0.003 2 658 58 58 GLN HE22 H 6.901 0.004 2 659 58 58 GLN HG2 H 2.440 0.011 2 660 58 58 GLN HG3 H 2.440 0.011 2 661 58 58 GLN C C 176.549 0.013 1 662 58 58 GLN CA C 54.674 0.073 1 663 58 58 GLN CB C 29.229 0.055 1 664 58 58 GLN CD C 180.654 0.015 1 665 58 58 GLN CG C 33.773 0.094 1 666 58 58 GLN N N 120.755 0.136 1 667 58 58 GLN NE2 N 113.329 0.157 1 668 59 59 ILE H H 8.780 0.007 1 669 59 59 ILE HA H 3.760 0.013 1 670 59 59 ILE HB H 1.787 0.011 1 671 59 59 ILE HD1 H 1.039 0.006 . 672 59 59 ILE HG12 H 1.126 0.005 2 673 59 59 ILE HG13 H 1.794 0.001 2 674 59 59 ILE HG2 H 0.854 0.007 . 675 59 59 ILE C C 178.153 0.010 1 676 59 59 ILE CA C 63.471 0.114 1 677 59 59 ILE CB C 37.766 0.102 1 678 59 59 ILE CD1 C 13.186 0.029 1 679 59 59 ILE CG1 C 29.036 0.038 1 680 59 59 ILE CG2 C 16.992 0.009 1 681 59 59 ILE N N 127.573 0.171 1 682 60 60 GLY H H 9.067 0.003 1 683 60 60 GLY HA2 H 4.198 0.008 2 684 60 60 GLY HA3 H 3.399 0.008 2 685 60 60 GLY C C 172.904 0.020 1 686 60 60 GLY CA C 45.601 0.152 1 687 60 60 GLY N N 113.619 0.105 1 688 61 61 GLU H H 7.293 0.004 1 689 61 61 GLU HA H 4.623 0.014 1 690 61 61 GLU HB2 H 1.741 0.008 2 691 61 61 GLU HB3 H 2.047 0.011 2 692 61 61 GLU HG2 H 2.059 0.010 2 693 61 61 GLU HG3 H 2.257 0.006 2 694 61 61 GLU C C 175.501 0.004 1 695 61 61 GLU CA C 53.775 0.109 1 696 61 61 GLU CB C 32.021 0.115 1 697 61 61 GLU CG C 35.353 0.067 1 698 61 61 GLU N N 118.391 0.121 1 699 62 62 TRP H H 8.656 0.006 1 700 62 62 TRP HA H 4.574 0.020 1 701 62 62 TRP HB2 H 3.051 0.010 2 702 62 62 TRP HB3 H 2.973 0.008 2 703 62 62 TRP HD1 H 7.288 0.008 1 704 62 62 TRP HE1 H 10.037 0.006 1 705 62 62 TRP HE3 H 7.006 0.002 1 706 62 62 TRP HH2 H 7.050 0.006 1 707 62 62 TRP HZ2 H 7.451 0.007 1 708 62 62 TRP HZ3 H 6.799 0.007 1 709 62 62 TRP C C 176.458 0.010 1 710 62 62 TRP CA C 58.168 0.175 1 711 62 62 TRP CB C 29.578 0.142 1 712 62 62 TRP CD1 C 127.043 0.087 1 713 62 62 TRP CE3 C 128.925 0.000 1 714 62 62 TRP CH2 C 124.898 0.030 1 715 62 62 TRP CZ2 C 114.257 0.192 1 716 62 62 TRP CZ3 C 128.284 0.083 1 717 62 62 TRP N N 123.176 0.139 1 718 62 62 TRP NE1 N 127.762 0.019 1 719 63 63 GLU H H 9.344 0.004 1 720 63 63 GLU HA H 4.628 0.009 1 721 63 63 GLU HB2 H 0.866 0.013 2 722 63 63 GLU HB3 H 1.646 0.012 2 723 63 63 GLU HG2 H 2.104 0.006 2 724 63 63 GLU HG3 H 2.205 0.004 2 725 63 63 GLU C C 174.322 0.017 1 726 63 63 GLU CA C 54.920 0.071 1 727 63 63 GLU CB C 33.294 0.114 1 728 63 63 GLU CG C 35.818 0.037 1 729 63 63 GLU N N 126.782 0.138 1 730 64 64 GLU H H 8.473 0.005 1 731 64 64 GLU HA H 5.797 0.014 1 732 64 64 GLU HB2 H 1.944 0.009 2 733 64 64 GLU HB3 H 2.114 0.011 2 734 64 64 GLU HG2 H 2.204 0.002 2 735 64 64 GLU HG3 H 2.291 0.001 2 736 64 64 GLU C C 176.220 0.005 1 737 64 64 GLU CA C 54.744 0.102 1 738 64 64 GLU CB C 33.509 0.086 1 739 64 64 GLU CG C 37.102 0.041 1 740 64 64 GLU N N 118.981 0.147 1 741 65 65 VAL H H 9.100 0.003 1 742 65 65 VAL HA H 4.814 0.010 1 743 65 65 VAL HB H 2.328 0.013 1 744 65 65 VAL HG1 H 1.058 0.002 . 745 65 65 VAL HG2 H 1.013 0.007 . 746 65 65 VAL C C 172.113 0.006 1 747 65 65 VAL CA C 60.213 0.128 1 748 65 65 VAL CB C 35.576 0.084 1 749 65 65 VAL CG1 C 21.167 0.060 2 750 65 65 VAL CG2 C 20.803 0.059 2 751 65 65 VAL N N 120.937 0.113 1 752 66 66 VAL H H 8.563 0.014 1 753 66 66 VAL HA H 5.050 0.011 1 754 66 66 VAL HB H 1.946 0.008 1 755 66 66 VAL HG1 H 0.985 0.008 . 756 66 66 VAL HG2 H 0.777 0.007 . 757 66 66 VAL C C 176.028 0.007 1 758 66 66 VAL CA C 61.784 0.089 1 759 66 66 VAL CB C 32.698 0.054 1 760 66 66 VAL CG1 C 21.340 0.009 2 761 66 66 VAL CG2 C 21.790 0.014 2 762 66 66 VAL N N 128.350 0.199 1 763 67 67 ILE H H 9.708 0.004 1 764 67 67 ILE HA H 4.338 0.009 1 765 67 67 ILE HB H 1.746 0.009 1 766 67 67 ILE HD1 H 0.372 0.008 . 767 67 67 ILE HG12 H 0.853 0.005 2 768 67 67 ILE HG13 H 1.592 0.009 2 769 67 67 ILE HG2 H 1.024 0.004 . 770 67 67 ILE C C 173.855 0.011 1 771 67 67 ILE CA C 60.582 0.130 1 772 67 67 ILE CB C 40.486 0.056 1 773 67 67 ILE CD1 C 13.513 0.026 1 774 67 67 ILE CG1 C 27.826 0.020 1 775 67 67 ILE CG2 C 19.836 0.051 1 776 67 67 ILE N N 129.613 0.121 1 777 68 68 ALA H H 8.659 0.006 1 778 68 68 ALA HA H 4.602 0.007 1 779 68 68 ALA HB H 1.522 0.009 . 780 68 68 ALA C C 176.121 0.000 1 781 68 68 ALA CA C 51.002 0.090 1 782 68 68 ALA CB C 17.906 0.094 1 783 68 68 ALA N N 130.268 0.148 1 784 69 69 PRO HA H 4.364 0.007 1 785 69 69 PRO HB2 H 2.148 0.008 2 786 69 69 PRO HB3 H 1.700 0.013 2 787 69 69 PRO HD2 H 3.741 0.011 2 788 69 69 PRO HD3 H 3.850 0.005 2 789 69 69 PRO HG2 H 2.062 0.006 2 790 69 69 PRO HG3 H 2.062 0.006 2 791 69 69 PRO C C 179.515 0.007 1 792 69 69 PRO CA C 66.023 0.049 1 793 69 69 PRO CB C 31.557 0.138 1 794 69 69 PRO CD C 49.859 0.014 1 795 69 69 PRO CG C 27.360 0.017 1 796 70 70 GLU H H 9.725 0.004 1 797 70 70 GLU HA H 3.989 0.008 1 798 70 70 GLU HB2 H 2.025 0.011 2 799 70 70 GLU HB3 H 2.025 0.011 2 800 70 70 GLU HG2 H 2.283 0.004 2 801 70 70 GLU HG3 H 2.393 0.007 2 802 70 70 GLU C C 177.846 0.008 1 803 70 70 GLU CA C 60.193 0.104 1 804 70 70 GLU CB C 28.508 0.062 1 805 70 70 GLU CG C 36.877 0.035 1 806 70 70 GLU N N 116.386 0.125 1 807 71 71 GLU H H 7.603 0.005 1 808 71 71 GLU HA H 4.495 0.013 1 809 71 71 GLU HB2 H 1.854 0.006 2 810 71 71 GLU HB3 H 2.093 0.006 2 811 71 71 GLU HG2 H 2.053 0.005 2 812 71 71 GLU HG3 H 2.225 0.002 2 813 71 71 GLU C C 173.321 0.011 1 814 71 71 GLU CA C 55.695 0.121 1 815 71 71 GLU CB C 30.894 0.096 1 816 71 71 GLU CG C 37.214 0.041 1 817 71 71 GLU N N 117.340 0.099 1 818 72 72 ALA H H 7.724 0.006 1 819 72 72 ALA HA H 4.455 0.009 1 820 72 72 ALA HB H 1.342 0.012 . 821 72 72 ALA C C 176.037 0.000 1 822 72 72 ALA CA C 50.603 0.087 1 823 72 72 ALA CB C 18.674 0.000 1 824 72 72 ALA N N 125.081 0.121 1 825 73 73 TYR HA H 4.222 0.009 1 826 73 73 TYR HB2 H 2.818 0.013 2 827 73 73 TYR HB3 H 2.082 0.005 2 828 73 73 TYR HD1 H 6.691 0.011 3 829 73 73 TYR HD2 H 6.691 0.011 3 830 73 73 TYR C C 174.370 0.034 1 831 73 73 TYR CA C 59.950 0.094 1 832 73 73 TYR CB C 37.178 0.047 1 833 73 73 TYR CD1 C 132.552 0.072 3 834 74 74 GLY H H 8.254 0.004 1 835 74 74 GLY HA2 H 4.415 0.006 2 836 74 74 GLY HA3 H 3.665 0.010 2 837 74 74 GLY C C 173.215 0.010 1 838 74 74 GLY CA C 44.247 0.159 1 839 74 74 GLY N N 108.903 0.112 1 840 75 75 VAL H H 8.212 0.004 1 841 75 75 VAL HA H 4.041 0.010 1 842 75 75 VAL HB H 2.250 0.008 1 843 75 75 VAL HG1 H 1.004 0.005 . 844 75 75 VAL HG2 H 0.864 0.004 . 845 75 75 VAL C C 175.443 0.012 1 846 75 75 VAL CA C 61.755 0.110 1 847 75 75 VAL CB C 32.555 0.071 1 848 75 75 VAL CG1 C 21.678 0.016 2 849 75 75 VAL CG2 C 18.948 0.025 2 850 75 75 VAL N N 113.753 0.143 1 851 76 76 TYR H H 8.713 0.007 1 852 76 76 TYR HA H 3.918 0.013 1 853 76 76 TYR HB2 H 2.957 0.012 2 854 76 76 TYR HB3 H 2.499 0.020 2 855 76 76 TYR HD1 H 6.846 0.008 3 856 76 76 TYR HD2 H 6.846 0.008 3 857 76 76 TYR HE1 H 7.321 0.000 3 858 76 76 TYR HE2 H 7.321 0.000 3 859 76 76 TYR C C 175.204 0.030 1 860 76 76 TYR CA C 59.650 0.107 1 861 76 76 TYR CB C 39.134 0.108 1 862 76 76 TYR CD1 C 132.644 0.118 3 863 76 76 TYR N N 123.957 0.121 1 864 77 77 GLU H H 8.566 0.006 1 865 77 77 GLU HA H 4.647 0.009 1 866 77 77 GLU HB2 H 1.354 0.002 2 867 77 77 GLU HB3 H 1.414 0.005 2 868 77 77 GLU HG2 H 1.882 0.010 2 869 77 77 GLU HG3 H 1.647 0.006 2 870 77 77 GLU C C 177.439 0.003 1 871 77 77 GLU CA C 54.061 0.123 1 872 77 77 GLU CB C 30.036 0.093 1 873 77 77 GLU CG C 33.932 0.069 1 874 77 77 GLU N N 130.086 0.145 1 875 78 78 SER H H 9.244 0.004 1 876 78 78 SER HA H 4.151 0.006 1 877 78 78 SER HB2 H 4.072 0.008 2 878 78 78 SER HB3 H 4.072 0.008 2 879 78 78 SER C C 176.503 0.006 1 880 78 78 SER CA C 61.818 0.075 1 881 78 78 SER CB C 62.467 0.054 1 882 78 78 SER N N 126.314 0.179 1 883 79 79 SER H H 8.753 0.005 1 884 79 79 SER HA H 4.395 0.015 1 885 79 79 SER HB2 H 3.956 0.007 2 886 79 79 SER HB3 H 3.866 0.007 2 887 79 79 SER C C 175.312 0.013 1 888 79 79 SER CA C 60.402 0.133 1 889 79 79 SER CB C 62.892 0.144 1 890 79 79 SER N N 116.115 0.145 1 891 80 80 TYR H H 7.390 0.006 1 892 80 80 TYR HA H 4.896 0.007 1 893 80 80 TYR HB2 H 3.299 0.019 2 894 80 80 TYR HB3 H 3.086 0.013 2 895 80 80 TYR HD1 H 6.823 0.011 3 896 80 80 TYR HD2 H 6.823 0.011 3 897 80 80 TYR C C 173.984 0.013 1 898 80 80 TYR CA C 55.477 0.124 1 899 80 80 TYR CB C 37.091 0.091 1 900 80 80 TYR CD1 C 118.228 0.033 3 901 80 80 TYR N N 120.555 0.124 1 902 81 81 LEU H H 7.415 0.006 1 903 81 81 LEU HA H 5.321 0.014 1 904 81 81 LEU HB2 H 1.983 0.009 2 905 81 81 LEU HB3 H 1.608 0.014 2 906 81 81 LEU HD1 H 0.954 0.010 . 907 81 81 LEU HD2 H 0.954 0.010 . 908 81 81 LEU HG H 1.545 0.004 1 909 81 81 LEU C C 176.122 0.020 1 910 81 81 LEU CA C 54.625 0.070 1 911 81 81 LEU CB C 42.100 0.083 1 912 81 81 LEU CD1 C 24.374 0.034 2 913 81 81 LEU CD2 C 24.437 0.040 2 914 81 81 LEU CG C 27.816 0.033 1 915 81 81 LEU N N 123.294 0.134 1 916 82 82 GLN H H 9.242 0.006 1 917 82 82 GLN HA H 4.740 0.015 1 918 82 82 GLN HB2 H 2.201 0.009 2 919 82 82 GLN HB3 H 1.977 0.005 2 920 82 82 GLN HE21 H 7.373 0.004 2 921 82 82 GLN HE22 H 6.803 0.004 2 922 82 82 GLN HG2 H 2.409 0.010 2 923 82 82 GLN HG3 H 2.409 0.010 2 924 82 82 GLN C C 173.655 0.015 1 925 82 82 GLN CA C 54.480 0.095 1 926 82 82 GLN CB C 32.914 0.063 1 927 82 82 GLN CD C 179.882 0.006 1 928 82 82 GLN CG C 33.752 0.171 1 929 82 82 GLN N N 124.887 0.124 1 930 82 82 GLN NE2 N 110.886 0.087 1 931 83 83 GLU H H 8.677 0.009 1 932 83 83 GLU HA H 5.228 0.012 1 933 83 83 GLU HB2 H 1.937 0.010 2 934 83 83 GLU HB3 H 1.847 0.007 2 935 83 83 GLU HG2 H 2.002 0.002 2 936 83 83 GLU HG3 H 2.165 0.008 2 937 83 83 GLU C C 176.402 0.012 1 938 83 83 GLU CA C 55.582 0.142 1 939 83 83 GLU CB C 31.474 0.069 1 940 83 83 GLU CG C 37.691 0.050 1 941 83 83 GLU N N 124.086 0.204 1 942 84 84 VAL H H 9.643 0.006 1 943 84 84 VAL HA H 5.006 0.009 1 944 84 84 VAL HB H 2.306 0.004 1 945 84 84 VAL HG1 H 1.123 0.006 . 946 84 84 VAL HG2 H 1.171 0.004 . 947 84 84 VAL C C 173.553 0.000 1 948 84 84 VAL CA C 58.962 0.116 1 949 84 84 VAL CB C 35.012 0.060 1 950 84 84 VAL CG1 C 20.854 0.021 2 951 84 84 VAL CG2 C 21.517 0.010 2 952 84 84 VAL N N 126.310 0.132 1 953 85 85 PRO HA H 4.289 0.009 1 954 85 85 PRO HB2 H 2.390 0.005 2 955 85 85 PRO HB3 H 2.101 0.011 2 956 85 85 PRO HD2 H 3.763 0.009 2 957 85 85 PRO HD3 H 4.112 0.010 2 958 85 85 PRO HG2 H 2.262 0.009 2 959 85 85 PRO HG3 H 2.063 0.008 2 960 85 85 PRO C C 177.382 0.006 1 961 85 85 PRO CA C 63.534 0.056 1 962 85 85 PRO CB C 32.419 0.000 1 963 85 85 PRO CD C 51.310 0.058 1 964 85 85 PRO CG C 28.410 0.077 1 965 86 86 ARG H H 7.985 0.009 1 966 86 86 ARG HA H 4.009 0.010 1 967 86 86 ARG HB2 H 1.802 0.013 2 968 86 86 ARG HB3 H 1.334 0.012 2 969 86 86 ARG HD2 H 3.024 0.015 2 970 86 86 ARG HD3 H 3.024 0.015 2 971 86 86 ARG HE H 6.844 0.001 1 972 86 86 ARG HG2 H 1.497 0.007 2 973 86 86 ARG HG3 H 1.633 0.007 2 974 86 86 ARG C C 177.730 0.016 1 975 86 86 ARG CA C 58.516 0.057 1 976 86 86 ARG CB C 29.902 0.056 1 977 86 86 ARG CD C 43.162 0.123 1 978 86 86 ARG CG C 27.811 0.044 1 979 86 86 ARG N N 122.307 0.121 1 980 86 86 ARG NE N 83.810 0.050 1 981 87 87 ASP H H 8.522 0.004 1 982 87 87 ASP HA H 4.380 0.016 1 983 87 87 ASP HB2 H 2.793 0.006 2 984 87 87 ASP HB3 H 2.676 0.014 2 985 87 87 ASP C C 177.564 0.021 1 986 87 87 ASP CA C 56.083 0.137 1 987 87 87 ASP CB C 39.525 0.077 1 988 87 87 ASP N N 118.430 0.144 1 989 88 88 GLN H H 7.669 0.005 1 990 88 88 GLN HA H 4.093 0.007 1 991 88 88 GLN HB2 H 1.817 0.010 2 992 88 88 GLN HB3 H 1.817 0.010 2 993 88 88 GLN HE21 H 7.491 0.003 2 994 88 88 GLN HE22 H 6.835 0.002 2 995 88 88 GLN HG2 H 2.167 0.009 2 996 88 88 GLN HG3 H 2.167 0.009 2 997 88 88 GLN C C 175.827 0.010 1 998 88 88 GLN CA C 57.130 0.121 1 999 88 88 GLN CB C 28.101 0.082 1 1000 88 88 GLN CD C 179.571 0.011 1 1001 88 88 GLN CG C 34.356 0.104 1 1002 88 88 GLN N N 118.281 0.239 1 1003 88 88 GLN NE2 N 111.854 0.091 1 1004 89 89 PHE H H 7.965 0.007 1 1005 89 89 PHE HA H 4.604 0.014 1 1006 89 89 PHE HB2 H 3.399 0.009 2 1007 89 89 PHE HB3 H 2.664 0.016 2 1008 89 89 PHE HD1 H 7.104 0.007 3 1009 89 89 PHE HD2 H 7.104 0.007 3 1010 89 89 PHE C C 174.884 0.007 1 1011 89 89 PHE CA C 56.782 0.210 1 1012 89 89 PHE CB C 39.368 0.079 1 1013 89 89 PHE N N 117.873 0.124 1 1014 90 90 GLU H H 7.378 0.003 1 1015 90 90 GLU HA H 4.104 0.011 1 1016 90 90 GLU HB2 H 2.083 0.007 2 1017 90 90 GLU HB3 H 1.964 0.005 2 1018 90 90 GLU HG2 H 2.264 0.006 2 1019 90 90 GLU HG3 H 2.264 0.006 2 1020 90 90 GLU C C 177.571 0.005 1 1021 90 90 GLU CA C 58.380 0.089 1 1022 90 90 GLU CB C 29.581 0.103 1 1023 90 90 GLU CG C 36.022 0.097 1 1024 90 90 GLU N N 121.272 0.145 1 1025 91 91 GLY H H 8.924 0.005 1 1026 91 91 GLY HA2 H 4.144 0.013 2 1027 91 91 GLY HA3 H 3.731 0.005 2 1028 91 91 GLY C C 173.864 0.006 1 1029 91 91 GLY CA C 45.387 0.173 1 1030 91 91 GLY N N 112.973 0.111 1 1031 92 92 ILE H H 7.680 0.007 1 1032 92 92 ILE HA H 4.253 0.007 1 1033 92 92 ILE HB H 1.980 0.007 1 1034 92 92 ILE HD1 H 0.903 0.006 . 1035 92 92 ILE HG12 H 1.409 0.007 2 1036 92 92 ILE HG13 H 1.134 0.014 2 1037 92 92 ILE HG2 H 0.845 0.006 . 1038 92 92 ILE C C 175.436 0.009 1 1039 92 92 ILE CA C 59.915 0.099 1 1040 92 92 ILE CB C 39.451 0.073 1 1041 92 92 ILE CD1 C 12.895 0.025 1 1042 92 92 ILE CG1 C 26.950 0.010 1 1043 92 92 ILE CG2 C 17.447 0.039 1 1044 92 92 ILE N N 119.781 0.167 1 1045 93 93 GLU H H 8.537 0.007 1 1046 93 93 GLU HA H 4.240 0.009 1 1047 93 93 GLU HB2 H 1.955 0.006 2 1048 93 93 GLU HB3 H 1.876 0.011 2 1049 93 93 GLU HG2 H 2.181 0.008 2 1050 93 93 GLU HG3 H 2.181 0.008 2 1051 93 93 GLU C C 175.094 0.015 1 1052 93 93 GLU CA C 55.470 0.131 1 1053 93 93 GLU CB C 28.646 0.120 1 1054 93 93 GLU CG C 35.919 0.013 1 1055 93 93 GLU N N 127.294 0.132 1 1056 94 94 LEU H H 7.706 0.008 1 1057 94 94 LEU HA H 4.044 0.010 1 1058 94 94 LEU HB2 H 0.214 0.006 2 1059 94 94 LEU HB3 H 0.679 0.009 2 1060 94 94 LEU HD1 H 0.351 0.004 . 1061 94 94 LEU HD2 H 0.285 0.005 . 1062 94 94 LEU HG H 1.360 0.004 1 1063 94 94 LEU C C 175.610 0.011 1 1064 94 94 LEU CA C 54.848 0.063 1 1065 94 94 LEU CB C 42.527 0.056 1 1066 94 94 LEU CD1 C 22.817 0.023 2 1067 94 94 LEU CD2 C 26.321 0.030 2 1068 94 94 LEU CG C 26.231 0.057 1 1069 94 94 LEU N N 125.052 0.142 1 1070 95 95 GLU H H 7.061 0.005 1 1071 95 95 GLU HA H 4.616 0.003 1 1072 95 95 GLU HB2 H 1.974 0.003 2 1073 95 95 GLU HB3 H 1.847 0.005 2 1074 95 95 GLU HG2 H 2.235 0.006 2 1075 95 95 GLU HG3 H 2.235 0.006 2 1076 95 95 GLU C C 175.542 0.023 1 1077 95 95 GLU CA C 54.828 0.151 1 1078 95 95 GLU CB C 33.705 0.144 1 1079 95 95 GLU CG C 35.984 0.000 1 1080 95 95 GLU N N 119.147 0.135 1 1081 96 96 LYS H H 9.173 0.005 1 1082 96 96 LYS HA H 3.789 0.013 1 1083 96 96 LYS HB2 H 1.772 0.011 2 1084 96 96 LYS HB3 H 1.772 0.011 2 1085 96 96 LYS HD2 H 1.721 0.005 2 1086 96 96 LYS HD3 H 1.721 0.005 2 1087 96 96 LYS HE2 H 2.901 0.011 2 1088 96 96 LYS HE3 H 2.901 0.011 2 1089 96 96 LYS HG2 H 1.205 0.004 2 1090 96 96 LYS HG3 H 1.567 0.009 2 1091 96 96 LYS C C 177.668 0.008 1 1092 96 96 LYS CA C 59.359 0.132 1 1093 96 96 LYS CB C 32.049 0.107 1 1094 96 96 LYS CD C 29.444 0.035 1 1095 96 96 LYS CE C 41.654 0.006 1 1096 96 96 LYS CG C 26.605 0.027 1 1097 96 96 LYS N N 124.229 0.115 1 1098 97 97 GLY H H 9.387 0.004 1 1099 97 97 GLY HA2 H 4.330 0.018 2 1100 97 97 GLY HA3 H 3.521 0.011 2 1101 97 97 GLY C C 173.799 0.023 1 1102 97 97 GLY CA C 45.083 0.134 1 1103 97 97 GLY N N 112.936 0.105 1 1104 98 98 MET H H 7.463 0.006 1 1105 98 98 MET HA H 4.401 0.012 1 1106 98 98 MET HB2 H 2.298 0.012 2 1107 98 98 MET HB3 H 1.992 0.011 2 1108 98 98 MET HE H 2.115 0.000 . 1109 98 98 MET HG2 H 2.674 0.010 2 1110 98 98 MET HG3 H 2.352 0.006 2 1111 98 98 MET C C 174.332 0.005 1 1112 98 98 MET CA C 56.030 0.084 1 1113 98 98 MET CB C 34.673 0.094 1 1114 98 98 MET CE C 17.287 0.000 1 1115 98 98 MET CG C 31.398 0.047 1 1116 98 98 MET N N 119.943 0.137 1 1117 99 99 SER H H 8.483 0.004 1 1118 99 99 SER HA H 5.205 0.014 1 1119 99 99 SER HB2 H 3.693 0.006 2 1120 99 99 SER HB3 H 3.541 0.008 2 1121 99 99 SER C C 174.058 0.010 1 1122 99 99 SER CA C 58.005 0.111 1 1123 99 99 SER CB C 64.587 0.096 1 1124 99 99 SER N N 118.303 0.171 1 1125 100 100 VAL H H 8.611 0.006 1 1126 100 100 VAL HA H 4.427 0.012 1 1127 100 100 VAL HB H 2.060 0.006 1 1128 100 100 VAL HG1 H 0.793 0.003 . 1129 100 100 VAL HG2 H 0.631 0.003 . 1130 100 100 VAL C C 174.172 0.007 1 1131 100 100 VAL CA C 59.996 0.097 1 1132 100 100 VAL CB C 35.182 0.072 1 1133 100 100 VAL CG1 C 21.887 0.017 2 1134 100 100 VAL CG2 C 19.249 0.023 2 1135 100 100 VAL N N 119.564 0.175 1 1136 101 101 PHE H H 8.633 0.007 1 1137 101 101 PHE HA H 5.248 0.014 1 1138 101 101 PHE HB2 H 3.107 0.008 2 1139 101 101 PHE HB3 H 2.963 0.010 2 1140 101 101 PHE HD1 H 7.208 0.010 3 1141 101 101 PHE HD2 H 7.208 0.010 3 1142 101 101 PHE HE1 H 7.305 0.010 3 1143 101 101 PHE HE2 H 7.305 0.010 3 1144 101 101 PHE C C 176.301 0.015 1 1145 101 101 PHE CA C 57.251 0.096 1 1146 101 101 PHE CB C 40.846 0.081 1 1147 101 101 PHE CD1 C 131.555 0.005 3 1148 101 101 PHE CE1 C 131.468 0.048 3 1149 101 101 PHE N N 121.007 0.145 1 1150 102 102 GLY H H 8.807 0.004 1 1151 102 102 GLY HA2 H 4.464 0.006 2 1152 102 102 GLY HA3 H 3.889 0.009 2 1153 102 102 GLY C C 172.717 0.004 1 1154 102 102 GLY CA C 44.470 0.168 1 1155 102 102 GLY N N 110.270 0.147 1 1156 103 103 GLN H H 8.488 0.005 1 1157 103 103 GLN HA H 5.246 0.013 1 1158 103 103 GLN HB2 H 2.101 0.009 2 1159 103 103 GLN HB3 H 1.956 0.007 2 1160 103 103 GLN HE21 H 6.721 0.005 2 1161 103 103 GLN HE22 H 7.422 0.004 2 1162 103 103 GLN HG2 H 2.320 0.009 2 1163 103 103 GLN HG3 H 2.320 0.009 2 1164 103 103 GLN C C 176.746 0.005 1 1165 103 103 GLN CA C 54.767 0.109 1 1166 103 103 GLN CB C 31.850 0.082 1 1167 103 103 GLN CD C 180.516 0.011 1 1168 103 103 GLN CG C 34.076 0.130 1 1169 103 103 GLN N N 119.190 0.153 1 1170 103 103 GLN NE2 N 111.555 0.124 1 1171 104 104 THR H H 8.698 0.008 1 1172 104 104 THR HA H 4.554 0.009 1 1173 104 104 THR HB H 4.554 0.005 1 1174 104 104 THR HG2 H 1.150 0.006 . 1175 104 104 THR C C 176.397 0.047 1 1176 104 104 THR CA C 60.838 0.184 1 1177 104 104 THR CB C 71.107 0.098 1 1178 104 104 THR CG2 C 22.018 0.038 1 1179 104 104 THR N N 114.292 0.145 1 1180 105 105 GLU H H 9.031 0.006 1 1181 105 105 GLU HA H 4.175 0.009 1 1182 105 105 GLU HB2 H 2.062 0.010 2 1183 105 105 GLU HB3 H 2.062 0.010 2 1184 105 105 GLU HG2 H 2.302 0.015 2 1185 105 105 GLU HG3 H 2.302 0.015 2 1186 105 105 GLU C C 176.488 0.034 1 1187 105 105 GLU CA C 58.578 0.125 1 1188 105 105 GLU CB C 29.576 0.096 1 1189 105 105 GLU CG C 36.341 0.063 1 1190 105 105 GLU N N 121.295 0.130 1 1191 106 106 ASP H H 8.081 0.007 1 1192 106 106 ASP HA H 4.665 0.012 1 1193 106 106 ASP HB2 H 2.746 0.013 2 1194 106 106 ASP HB3 H 2.665 0.008 2 1195 106 106 ASP C C 175.312 0.003 1 1196 106 106 ASP CA C 53.684 0.137 1 1197 106 106 ASP CB C 39.952 0.053 1 1198 106 106 ASP N N 116.516 0.139 1 1199 107 107 ASN H H 8.106 0.007 1 1200 107 107 ASN HA H 4.362 0.010 1 1201 107 107 ASN HB2 H 3.020 0.009 2 1202 107 107 ASN HB3 H 2.830 0.012 2 1203 107 107 ASN HD21 H 7.521 0.004 2 1204 107 107 ASN HD22 H 6.817 0.003 2 1205 107 107 ASN C C 174.643 0.009 1 1206 107 107 ASN CA C 54.593 0.110 1 1207 107 107 ASN CB C 37.353 0.125 1 1208 107 107 ASN CG C 178.046 0.017 1 1209 107 107 ASN N N 114.586 0.126 1 1210 107 107 ASN ND2 N 112.321 0.096 1 1211 108 108 GLN H H 7.888 0.005 1 1212 108 108 GLN HA H 4.557 0.013 1 1213 108 108 GLN HB2 H 2.113 0.008 2 1214 108 108 GLN HB3 H 1.966 0.009 2 1215 108 108 GLN HE21 H 7.635 0.003 2 1216 108 108 GLN HE22 H 6.846 0.005 2 1217 108 108 GLN HG2 H 2.304 0.006 2 1218 108 108 GLN HG3 H 2.211 0.008 2 1219 108 108 GLN C C 175.766 0.001 1 1220 108 108 GLN CA C 55.213 0.093 1 1221 108 108 GLN CB C 29.902 0.062 1 1222 108 108 GLN CD C 180.630 0.006 1 1223 108 108 GLN CG C 33.947 0.129 1 1224 108 108 GLN N N 117.532 0.128 1 1225 108 108 GLN NE2 N 113.363 0.142 1 1226 109 109 THR H H 8.568 0.009 1 1227 109 109 THR HA H 4.821 0.010 1 1228 109 109 THR HB H 4.096 0.005 1 1229 109 109 THR HG2 H 1.257 0.010 . 1230 109 109 THR C C 174.369 0.029 1 1231 109 109 THR CA C 62.618 0.127 1 1232 109 109 THR CB C 69.798 0.114 1 1233 109 109 THR CG2 C 22.064 0.023 1 1234 109 109 THR N N 117.799 0.139 1 1235 110 110 ILE H H 8.627 0.006 1 1236 110 110 ILE HA H 4.565 0.009 1 1237 110 110 ILE HB H 1.805 0.003 1 1238 110 110 ILE HD1 H 0.737 0.006 . 1239 110 110 ILE HG12 H 1.450 0.006 2 1240 110 110 ILE HG13 H 1.081 0.004 2 1241 110 110 ILE HG2 H 0.893 0.002 . 1242 110 110 ILE C C 174.188 0.027 1 1243 110 110 ILE CA C 60.074 0.078 1 1244 110 110 ILE CB C 41.040 0.071 1 1245 110 110 ILE CD1 C 13.323 0.031 1 1246 110 110 ILE CG1 C 27.031 0.104 1 1247 110 110 ILE CG2 C 17.688 0.017 1 1248 110 110 ILE N N 124.899 0.111 1 1249 111 111 GLN H H 8.559 0.006 1 1250 111 111 GLN HA H 4.607 0.014 1 1251 111 111 GLN HB2 H 1.918 0.007 2 1252 111 111 GLN HB3 H 1.918 0.007 2 1253 111 111 GLN HE21 H 7.280 0.004 2 1254 111 111 GLN HE22 H 6.753 0.004 2 1255 111 111 GLN HG2 H 2.043 0.004 2 1256 111 111 GLN HG3 H 1.875 0.002 2 1257 111 111 GLN C C 173.784 0.004 1 1258 111 111 GLN CA C 55.362 0.113 1 1259 111 111 GLN CB C 30.722 0.148 1 1260 111 111 GLN CD C 180.061 0.010 1 1261 111 111 GLN CG C 34.065 0.116 1 1262 111 111 GLN N N 124.944 0.162 1 1263 111 111 GLN NE2 N 111.185 0.131 1 1264 112 112 ALA H H 8.584 0.015 1 1265 112 112 ALA HA H 4.612 0.017 1 1266 112 112 ALA HB H 0.590 0.010 . 1267 112 112 ALA C C 175.565 0.008 1 1268 112 112 ALA CA C 50.247 0.275 1 1269 112 112 ALA CB C 22.598 0.075 1 1270 112 112 ALA N N 126.745 0.212 1 1271 113 113 ILE H H 7.849 0.009 1 1272 113 113 ILE HA H 4.923 0.012 1 1273 113 113 ILE HB H 1.664 0.011 1 1274 113 113 ILE HD1 H 0.736 0.003 . 1275 113 113 ILE HG12 H 1.391 0.004 2 1276 113 113 ILE HG13 H 1.174 0.006 2 1277 113 113 ILE HG2 H 0.727 0.006 . 1278 113 113 ILE C C 176.527 0.016 1 1279 113 113 ILE CA C 58.408 0.096 1 1280 113 113 ILE CB C 41.311 0.057 1 1281 113 113 ILE CD1 C 12.313 0.017 1 1282 113 113 ILE CG1 C 27.350 0.028 1 1283 113 113 ILE CG2 C 17.475 0.052 1 1284 113 113 ILE N N 117.262 0.168 1 1285 114 114 ILE H H 8.587 0.009 1 1286 114 114 ILE HA H 4.115 0.008 1 1287 114 114 ILE HB H 2.194 0.009 1 1288 114 114 ILE HD1 H 0.430 0.006 . 1289 114 114 ILE HG12 H 1.348 0.004 2 1290 114 114 ILE HG13 H 1.059 0.002 2 1291 114 114 ILE HG2 H 0.739 0.004 . 1292 114 114 ILE C C 175.561 0.006 1 1293 114 114 ILE CA C 60.735 0.096 1 1294 114 114 ILE CB C 36.371 0.080 1 1295 114 114 ILE CD1 C 12.227 0.023 1 1296 114 114 ILE CG1 C 27.223 0.020 1 1297 114 114 ILE CG2 C 17.747 0.014 1 1298 114 114 ILE N N 124.705 0.163 1 1299 115 115 LYS H H 9.073 0.007 1 1300 115 115 LYS HA H 4.439 0.017 1 1301 115 115 LYS HB2 H 1.790 0.010 2 1302 115 115 LYS HB3 H 1.648 0.013 2 1303 115 115 LYS HD2 H 1.713 0.005 2 1304 115 115 LYS HD3 H 1.713 0.005 2 1305 115 115 LYS HE2 H 3.018 0.006 2 1306 115 115 LYS HE3 H 3.018 0.006 2 1307 115 115 LYS HG2 H 1.461 0.012 2 1308 115 115 LYS HG3 H 1.540 0.000 2 1309 115 115 LYS C C 175.894 0.025 1 1310 115 115 LYS CA C 56.262 0.132 1 1311 115 115 LYS CB C 33.816 0.097 1 1312 115 115 LYS CD C 28.415 0.133 1 1313 115 115 LYS CE C 41.706 0.000 1 1314 115 115 LYS CG C 24.840 0.032 1 1315 115 115 LYS N N 130.813 0.112 1 1316 116 116 ASP H H 8.005 0.006 1 1317 116 116 ASP HA H 4.514 0.012 1 1318 116 116 ASP HB2 H 2.702 0.012 2 1319 116 116 ASP HB3 H 2.488 0.014 2 1320 116 116 ASP C C 173.804 0.019 1 1321 116 116 ASP CA C 52.828 0.113 1 1322 116 116 ASP CB C 43.363 0.042 1 1323 116 116 ASP N N 113.898 0.127 1 1324 117 117 PHE H H 8.713 0.009 1 1325 117 117 PHE HA H 5.154 0.012 1 1326 117 117 PHE HB2 H 3.389 0.013 2 1327 117 117 PHE HB3 H 3.136 0.011 2 1328 117 117 PHE HD1 H 6.776 0.009 3 1329 117 117 PHE HD2 H 6.776 0.009 3 1330 117 117 PHE HE1 H 7.065 0.003 3 1331 117 117 PHE HE2 H 7.065 0.003 3 1332 117 117 PHE C C 172.926 0.003 1 1333 117 117 PHE CA C 56.895 0.115 1 1334 117 117 PHE CB C 41.067 0.080 1 1335 117 117 PHE CD1 C 132.093 0.026 3 1336 117 117 PHE N N 115.122 0.149 1 1337 118 118 SER H H 9.538 0.006 1 1338 118 118 SER HA H 4.964 0.013 1 1339 118 118 SER HB2 H 4.505 0.004 2 1340 118 118 SER HB3 H 3.904 0.008 2 1341 118 118 SER C C 174.461 0.005 1 1342 118 118 SER CA C 55.423 0.143 1 1343 118 118 SER CB C 67.199 0.116 1 1344 118 118 SER N N 118.971 0.167 1 1345 119 119 ALA H H 8.812 0.005 1 1346 119 119 ALA HA H 4.282 0.009 1 1347 119 119 ALA HB H 1.576 0.009 . 1348 119 119 ALA C C 178.968 0.008 1 1349 119 119 ALA CA C 55.040 0.131 1 1350 119 119 ALA CB C 19.067 0.128 1 1351 119 119 ALA N N 119.766 0.110 1 1352 120 120 THR H H 8.113 0.005 1 1353 120 120 THR HA H 4.454 0.008 1 1354 120 120 THR HB H 4.235 0.007 1 1355 120 120 THR HG2 H 1.177 0.009 . 1356 120 120 THR C C 175.891 0.020 1 1357 120 120 THR CA C 62.179 0.124 1 1358 120 120 THR CB C 69.897 0.095 1 1359 120 120 THR CG2 C 20.940 0.018 1 1360 120 120 THR N N 102.350 0.138 1 1361 121 121 HIS H H 8.103 0.004 1 1362 121 121 HIS HA H 5.290 0.013 1 1363 121 121 HIS HB2 H 2.914 0.003 2 1364 121 121 HIS HB3 H 2.767 0.008 2 1365 121 121 HIS HD2 H 6.545 0.009 1 1366 121 121 HIS HE1 H 7.716 0.014 1 1367 121 121 HIS C C 172.520 0.007 1 1368 121 121 HIS CA C 57.293 0.103 1 1369 121 121 HIS CB C 35.965 0.086 1 1370 121 121 HIS CD2 C 118.076 0.030 1 1371 121 121 HIS CE1 C 138.790 0.065 1 1372 121 121 HIS N N 123.647 0.117 1 1373 122 122 VAL H H 9.696 0.008 1 1374 122 122 VAL HA H 4.369 0.006 1 1375 122 122 VAL HB H 1.861 0.007 1 1376 122 122 VAL HG1 H 0.697 0.008 . 1377 122 122 VAL HG2 H 0.697 0.008 . 1378 122 122 VAL C C 173.868 0.007 1 1379 122 122 VAL CA C 61.391 0.134 1 1380 122 122 VAL CB C 34.963 0.047 1 1381 122 122 VAL CG1 C 22.583 0.038 2 1382 122 122 VAL CG2 C 22.728 0.062 2 1383 122 122 VAL N N 121.266 0.144 1 1384 123 123 MET H H 8.759 0.008 1 1385 123 123 MET HA H 5.348 0.010 1 1386 123 123 MET HB2 H 2.547 0.006 2 1387 123 123 MET HB3 H 2.466 0.005 2 1388 123 123 MET HE H 1.979 0.000 . 1389 123 123 MET HG2 H 1.962 0.007 2 1390 123 123 MET HG3 H 1.962 0.007 2 1391 123 123 MET C C 174.594 0.021 1 1392 123 123 MET CA C 53.900 0.125 1 1393 123 123 MET CB C 31.936 0.094 1 1394 123 123 MET CE C 16.664 0.000 1 1395 123 123 MET CG C 31.785 0.017 1 1396 123 123 MET N N 126.988 0.145 1 1397 124 124 VAL H H 9.321 0.007 1 1398 124 124 VAL HA H 4.614 0.014 1 1399 124 124 VAL HB H 1.841 0.010 1 1400 124 124 VAL HG1 H 0.861 0.005 . 1401 124 124 VAL HG2 H 0.554 0.014 . 1402 124 124 VAL C C 173.259 0.010 1 1403 124 124 VAL CA C 60.581 0.148 1 1404 124 124 VAL CB C 33.834 0.081 1 1405 124 124 VAL CG1 C 21.120 0.034 2 1406 124 124 VAL CG2 C 22.427 0.037 2 1407 124 124 VAL N N 126.068 0.131 1 1408 125 125 ASP H H 9.053 0.008 1 1409 125 125 ASP HA H 5.378 0.010 1 1410 125 125 ASP HB2 H 3.118 0.007 2 1411 125 125 ASP HB3 H 2.299 0.004 2 1412 125 125 ASP C C 177.491 0.033 1 1413 125 125 ASP CA C 52.624 0.114 1 1414 125 125 ASP CB C 44.292 0.104 1 1415 125 125 ASP N N 123.714 0.111 1 1416 126 126 TYR H H 8.949 0.007 1 1417 126 126 TYR HA H 4.642 0.015 1 1418 126 126 TYR HB2 H 3.182 0.011 2 1419 126 126 TYR HB3 H 2.820 0.013 2 1420 126 126 TYR HD1 H 7.149 0.008 3 1421 126 126 TYR HD2 H 7.149 0.008 3 1422 126 126 TYR HE1 H 6.538 0.008 3 1423 126 126 TYR HE2 H 6.538 0.008 3 1424 126 126 TYR C C 176.695 0.004 1 1425 126 126 TYR CA C 58.766 0.134 1 1426 126 126 TYR CB C 37.871 0.032 1 1427 126 126 TYR CD1 C 133.401 0.039 3 1428 126 126 TYR CE1 C 117.886 0.098 3 1429 126 126 TYR N N 124.618 0.135 1 1430 127 127 ASN H H 8.774 0.005 1 1431 127 127 ASN HA H 4.358 0.011 1 1432 127 127 ASN HB2 H 2.340 0.008 2 1433 127 127 ASN HB3 H 2.951 0.006 2 1434 127 127 ASN C C 175.746 0.019 1 1435 127 127 ASN CA C 55.199 0.148 1 1436 127 127 ASN CB C 39.949 0.125 1 1437 127 127 ASN N N 120.238 0.185 1 1438 128 128 HIS H H 9.174 0.009 1 1439 128 128 HIS HA H 4.429 0.015 1 1440 128 128 HIS HB2 H 3.445 0.014 2 1441 128 128 HIS HB3 H 2.880 0.008 2 1442 128 128 HIS HD2 H 7.211 0.005 1 1443 128 128 HIS HE1 H 6.689 0.002 1 1444 128 128 HIS C C 176.322 0.000 1 1445 128 128 HIS CA C 57.346 0.110 1 1446 128 128 HIS CB C 31.305 0.065 1 1447 128 128 HIS CD2 C 118.022 0.081 1 1448 128 128 HIS CE1 C 137.376 0.072 1 1449 128 128 HIS N N 125.101 0.173 1 1450 129 129 PRO HA H 4.300 0.013 1 1451 129 129 PRO HB2 H 2.250 0.011 2 1452 129 129 PRO HB3 H 1.715 0.012 2 1453 129 129 PRO HD2 H 3.400 0.005 2 1454 129 129 PRO HD3 H 2.014 0.008 2 1455 129 129 PRO HG2 H 1.689 0.026 2 1456 129 129 PRO HG3 H 1.713 0.031 2 1457 129 129 PRO C C 177.916 0.000 1 1458 129 129 PRO CA C 65.182 0.106 1 1459 129 129 PRO CB C 32.130 0.123 1 1460 129 129 PRO CD C 50.196 0.063 1 1461 129 129 PRO CG C 27.600 0.000 1 1462 130 130 LEU H H 11.534 0.005 1 1463 130 130 LEU HA H 4.503 0.020 1 1464 130 130 LEU HB2 H 1.535 0.011 2 1465 130 130 LEU HB3 H 1.535 0.011 2 1466 130 130 LEU HD1 H 0.765 0.002 . 1467 130 130 LEU HD2 H 0.721 0.007 . 1468 130 130 LEU HG H 1.662 0.008 1 1469 130 130 LEU C C 177.982 0.025 1 1470 130 130 LEU CA C 53.323 0.112 1 1471 130 130 LEU CB C 40.984 0.071 1 1472 130 130 LEU CD1 C 23.479 0.019 2 1473 130 130 LEU CD2 C 25.301 0.019 2 1474 130 130 LEU N N 120.105 0.119 1 1475 131 131 ALA H H 8.532 0.004 1 1476 131 131 ALA HA H 4.183 0.012 1 1477 131 131 ALA HB H 1.569 0.013 . 1478 131 131 ALA C C 179.452 0.007 1 1479 131 131 ALA CA C 53.968 0.111 1 1480 131 131 ALA CB C 19.064 0.104 1 1481 131 131 ALA N N 126.124 0.119 1 1482 132 132 GLY H H 9.641 0.004 1 1483 132 132 GLY HA2 H 3.820 0.010 2 1484 132 132 GLY HA3 H 4.344 0.009 2 1485 132 132 GLY C C 173.498 0.013 1 1486 132 132 GLY CA C 46.064 0.155 1 1487 132 132 GLY N N 108.465 0.108 1 1488 133 133 LYS H H 7.524 0.004 1 1489 133 133 LYS HA H 4.619 0.008 1 1490 133 133 LYS HB2 H 1.941 0.005 2 1491 133 133 LYS HB3 H 1.941 0.005 2 1492 133 133 LYS HD2 H 1.719 0.000 2 1493 133 133 LYS HD3 H 1.719 0.000 2 1494 133 133 LYS HE2 H 3.035 0.010 2 1495 133 133 LYS HE3 H 3.035 0.010 2 1496 133 133 LYS HG2 H 1.513 0.006 2 1497 133 133 LYS HG3 H 1.333 0.014 2 1498 133 133 LYS C C 175.591 0.008 1 1499 133 133 LYS CA C 56.224 0.070 1 1500 133 133 LYS CB C 34.496 0.060 1 1501 133 133 LYS CD C 29.300 0.000 1 1502 133 133 LYS CE C 41.875 0.055 1 1503 133 133 LYS CG C 24.854 0.006 1 1504 133 133 LYS N N 119.279 0.140 1 1505 134 134 THR H H 9.072 0.007 1 1506 134 134 THR HA H 4.674 0.013 1 1507 134 134 THR HB H 4.113 0.006 1 1508 134 134 THR HG2 H 1.048 0.011 . 1509 134 134 THR C C 174.370 0.018 1 1510 134 134 THR CA C 63.131 0.144 1 1511 134 134 THR CB C 68.867 0.112 1 1512 134 134 THR CG2 C 21.768 0.013 1 1513 134 134 THR N N 121.802 0.116 1 1514 135 135 LEU H H 8.692 0.005 1 1515 135 135 LEU HA H 4.898 0.013 1 1516 135 135 LEU HB2 H 1.245 0.016 2 1517 135 135 LEU HB3 H 1.776 0.008 2 1518 135 135 LEU HD1 H 0.713 0.010 . 1519 135 135 LEU HD2 H 0.713 0.010 . 1520 135 135 LEU HG H 1.852 0.008 1 1521 135 135 LEU C C 174.103 0.003 1 1522 135 135 LEU CA C 53.678 0.128 1 1523 135 135 LEU CB C 45.367 0.067 1 1524 135 135 LEU CD1 C 23.012 0.070 2 1525 135 135 LEU CD2 C 22.437 0.000 2 1526 135 135 LEU CG C 26.645 0.203 1 1527 135 135 LEU N N 127.770 0.151 1 1528 136 136 ALA H H 9.463 0.005 1 1529 136 136 ALA HA H 5.279 0.012 1 1530 136 136 ALA HB H 1.343 0.013 . 1531 136 136 ALA C C 176.488 0.006 1 1532 136 136 ALA CA C 50.707 0.096 1 1533 136 136 ALA CB C 19.810 0.112 1 1534 136 136 ALA N N 126.388 0.134 1 1535 137 137 PHE H H 9.501 0.005 1 1536 137 137 PHE HA H 5.444 0.014 1 1537 137 137 PHE HB2 H 3.228 0.016 2 1538 137 137 PHE HB3 H 2.838 0.013 2 1539 137 137 PHE HD1 H 6.997 0.019 3 1540 137 137 PHE HD2 H 6.997 0.019 3 1541 137 137 PHE HE1 H 7.125 0.000 3 1542 137 137 PHE HE2 H 7.125 0.000 3 1543 137 137 PHE C C 175.904 0.016 1 1544 137 137 PHE CA C 57.376 0.131 1 1545 137 137 PHE CB C 43.502 0.061 1 1546 137 137 PHE N N 124.516 0.122 1 1547 138 138 ARG H H 9.004 0.005 1 1548 138 138 ARG HA H 5.728 0.012 1 1549 138 138 ARG HB2 H 2.029 0.018 2 1550 138 138 ARG HB3 H 1.825 0.013 2 1551 138 138 ARG HD2 H 2.955 0.012 2 1552 138 138 ARG HD3 H 3.029 0.011 2 1553 138 138 ARG HE H 7.266 0.008 1 1554 138 138 ARG HG2 H 1.608 0.003 2 1555 138 138 ARG HG3 H 1.719 0.004 2 1556 138 138 ARG C C 175.515 0.013 1 1557 138 138 ARG CA C 55.452 0.099 1 1558 138 138 ARG CB C 32.534 0.070 1 1559 138 138 ARG CD C 43.171 0.088 1 1560 138 138 ARG CG C 28.610 0.046 1 1561 138 138 ARG N N 124.535 0.127 1 1562 138 138 ARG NE N 84.011 0.040 1 1563 139 139 PHE H H 9.715 0.004 1 1564 139 139 PHE HA H 6.277 0.012 1 1565 139 139 PHE HB2 H 3.022 0.011 2 1566 139 139 PHE HB3 H 3.281 0.012 2 1567 139 139 PHE HD1 H 6.891 0.006 3 1568 139 139 PHE HD2 H 6.891 0.006 3 1569 139 139 PHE HE1 H 7.034 0.006 3 1570 139 139 PHE HE2 H 7.034 0.006 3 1571 139 139 PHE C C 170.558 0.014 1 1572 139 139 PHE CA C 56.556 0.101 1 1573 139 139 PHE CB C 43.828 0.063 1 1574 139 139 PHE N N 122.861 0.127 1 1575 140 140 LYS H H 9.046 0.007 1 1576 140 140 LYS HA H 4.241 0.014 1 1577 140 140 LYS HB2 H 0.521 0.009 2 1578 140 140 LYS HB3 H -0.266 0.014 2 1579 140 140 LYS HD2 H 0.661 0.004 2 1580 140 140 LYS HD3 H 0.838 0.007 2 1581 140 140 LYS HE2 H 1.686 0.003 2 1582 140 140 LYS HE3 H 2.074 0.005 2 1583 140 140 LYS HG2 H 0.397 0.007 2 1584 140 140 LYS HG3 H 0.397 0.007 2 1585 140 140 LYS C C 174.987 0.017 1 1586 140 140 LYS CA C 54.536 0.110 1 1587 140 140 LYS CB C 35.230 0.081 1 1588 140 140 LYS CD C 28.825 0.104 1 1589 140 140 LYS CE C 40.614 0.028 1 1590 140 140 LYS CG C 24.008 0.039 1 1591 140 140 LYS N N 120.884 0.130 1 1592 141 141 VAL H H 10.076 0.007 1 1593 141 141 VAL HA H 4.306 0.015 1 1594 141 141 VAL HB H 2.033 0.010 1 1595 141 141 VAL HG1 H 1.305 0.003 . 1596 141 141 VAL HG2 H 0.647 0.002 . 1597 141 141 VAL C C 175.781 0.000 1 1598 141 141 VAL CA C 62.113 0.125 1 1599 141 141 VAL CB C 32.000 0.086 1 1600 141 141 VAL CG1 C 23.375 0.025 2 1601 141 141 VAL CG2 C 21.567 0.028 2 1602 141 141 VAL N N 128.283 0.121 1 1603 142 142 LEU H H 9.246 0.004 1 1604 142 142 LEU HA H 4.210 0.012 1 1605 142 142 LEU HB2 H 1.495 0.010 2 1606 142 142 LEU HB3 H 1.495 0.010 2 1607 142 142 LEU HD1 H 0.815 0.007 . 1608 142 142 LEU HD2 H 0.736 0.005 . 1609 142 142 LEU HG H 1.546 0.003 1 1610 142 142 LEU C C 178.290 0.030 1 1611 142 142 LEU CA C 56.002 0.100 1 1612 142 142 LEU CB C 41.877 0.064 1 1613 142 142 LEU CD1 C 25.331 0.062 2 1614 142 142 LEU CD2 C 23.277 0.066 2 1615 142 142 LEU CG C 27.983 0.116 1 1616 142 142 LEU N N 128.678 0.130 1 1617 143 143 GLY H H 7.073 0.005 1 1618 143 143 GLY HA2 H 4.184 0.009 2 1619 143 143 GLY HA3 H 3.706 0.013 2 1620 143 143 GLY C C 169.106 0.002 1 1621 143 143 GLY CA C 44.984 0.069 1 1622 143 143 GLY N N 103.732 0.105 1 1623 144 144 PHE H H 8.327 0.009 1 1624 144 144 PHE HA H 5.537 0.012 1 1625 144 144 PHE HB2 H 2.987 0.017 2 1626 144 144 PHE HB3 H 2.715 0.014 2 1627 144 144 PHE HD1 H 7.045 0.016 3 1628 144 144 PHE HD2 H 7.045 0.016 3 1629 144 144 PHE HE1 H 6.896 0.005 3 1630 144 144 PHE HE2 H 6.896 0.005 3 1631 144 144 PHE C C 175.687 0.043 1 1632 144 144 PHE CA C 56.266 0.090 1 1633 144 144 PHE CB C 43.524 0.096 1 1634 144 144 PHE N N 116.124 0.224 1 1635 145 145 ARG H H 9.048 0.007 1 1636 145 145 ARG HA H 4.773 0.013 1 1637 145 145 ARG HB2 H 1.727 0.007 2 1638 145 145 ARG HB3 H 1.727 0.007 2 1639 145 145 ARG HD2 H 3.001 0.010 2 1640 145 145 ARG HD3 H 3.126 0.009 2 1641 145 145 ARG HE H 7.755 0.006 1 1642 145 145 ARG HG2 H 1.458 0.012 2 1643 145 145 ARG HG3 H 1.316 0.015 2 1644 145 145 ARG C C 174.263 0.010 1 1645 145 145 ARG CA C 54.691 0.097 1 1646 145 145 ARG CB C 33.634 0.073 1 1647 145 145 ARG CD C 43.304 0.141 1 1648 145 145 ARG CG C 26.863 0.096 1 1649 145 145 ARG N N 119.522 0.147 1 1650 145 145 ARG NE N 85.101 0.081 1 1651 146 146 GLU H H 8.651 0.008 1 1652 146 146 GLU HA H 4.612 0.011 1 1653 146 146 GLU HB2 H 1.941 0.013 2 1654 146 146 GLU HB3 H 1.941 0.013 2 1655 146 146 GLU HG2 H 2.138 0.014 2 1656 146 146 GLU HG3 H 2.327 0.008 2 1657 146 146 GLU C C 176.469 0.007 1 1658 146 146 GLU CA C 56.374 0.088 1 1659 146 146 GLU CB C 30.467 0.067 1 1660 146 146 GLU CG C 36.809 0.022 1 1661 146 146 GLU N N 122.996 0.172 1 1662 147 147 VAL H H 8.447 0.008 1 1663 147 147 VAL HA H 4.157 0.010 1 1664 147 147 VAL HB H 1.869 0.006 1 1665 147 147 VAL HG1 H 0.872 0.006 . 1666 147 147 VAL HG2 H 0.758 0.004 . 1667 147 147 VAL C C 175.400 0.002 1 1668 147 147 VAL CA C 61.729 0.123 1 1669 147 147 VAL CB C 33.047 0.073 1 1670 147 147 VAL CG1 C 21.221 0.025 2 1671 147 147 VAL CG2 C 21.159 0.030 2 1672 147 147 VAL N N 124.408 0.135 1 1673 148 148 SER H H 8.499 0.006 1 1674 148 148 SER HA H 4.626 0.008 1 1675 148 148 SER HB2 H 3.859 0.007 2 1676 148 148 SER HB3 H 3.903 0.010 2 1677 148 148 SER C C 174.609 0.004 1 1678 148 148 SER CA C 57.734 0.155 1 1679 148 148 SER CB C 64.384 0.075 1 1680 148 148 SER N N 121.217 0.169 1 1681 149 149 GLU H H 8.688 0.007 1 1682 149 149 GLU HA H 4.318 0.008 1 1683 149 149 GLU HB2 H 1.931 0.007 2 1684 149 149 GLU HB3 H 2.085 0.004 2 1685 149 149 GLU HG2 H 2.264 0.002 2 1686 149 149 GLU HG3 H 2.264 0.002 2 1687 149 149 GLU C C 176.270 0.005 1 1688 149 149 GLU CA C 56.800 0.130 1 1689 149 149 GLU CB C 30.491 0.086 1 1690 149 149 GLU CG C 36.440 0.000 1 1691 149 149 GLU N N 123.459 0.165 1 1692 150 150 GLU H H 8.405 0.006 1 1693 150 150 GLU HA H 4.314 0.012 1 1694 150 150 GLU HB2 H 2.095 0.008 2 1695 150 150 GLU HB3 H 1.903 0.012 2 1696 150 150 GLU HG2 H 2.263 0.008 2 1697 150 150 GLU HG3 H 2.263 0.008 2 1698 150 150 GLU C C 175.615 0.002 1 1699 150 150 GLU CA C 56.489 0.073 1 1700 150 150 GLU CB C 30.665 0.126 1 1701 150 150 GLU CG C 36.357 0.020 1 1702 150 150 GLU N N 121.455 0.174 1 1703 151 151 GLU H H 7.928 0.011 1 1704 151 151 GLU HA H 4.093 0.006 1 1705 151 151 GLU HB2 H 1.909 0.003 2 1706 151 151 GLU HB3 H 2.041 0.003 2 1707 151 151 GLU HG2 H 2.226 0.011 2 1708 151 151 GLU HG3 H 2.226 0.011 2 1709 151 151 GLU C C 181.157 0.000 1 1710 151 151 GLU CA C 58.224 0.071 1 1711 151 151 GLU CB C 30.915 0.277 1 1712 151 151 GLU CG C 36.955 0.000 1 1713 151 151 GLU N N 127.156 0.227 1 stop_ save_