data_26534 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain 1H, 13C, and 15N chemical shift assignments for Extracellular Loop 1 (ECL1) of FtsX in Streptococcus pneumoniae ; _BMRB_accession_number 26534 _BMRB_flat_file_name bmr26534.str _Entry_type original _Submission_date 2015-03-09 _Accession_date 2015-03-09 _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 Fu Yue . . 2 Giedroc David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 646 "13C chemical shifts" 540 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-13 update BMRB 'update entry citation' 2016-01-06 original author 'original release' stop_ _Original_release_date 2016-01-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, 15N resonance assignments of the extracellular loop 1 domain (ECL1) of Streptococcus pneumoniae D39 FtsX, an essential cell division protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26370567 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fu Yue . . 2 Bruce Kevin E. . 3 Rued Britta . . 4 Winkler Malcolm E. . 5 Giedroc David P. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 10 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 89 _Page_last 92 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'FtsXECL1 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'FtsXECL1 monomer' $FtsXECL1 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_FtsXECL1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FtsXECL1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 126 _Mol_residue_sequence ; GAMATAKLATDIENNVRVVV YIRKDVEDNSQTIEKEGQTV TNNDYHKVYDSLKNMSTVKS VTFSSKEEQYEKLTEIMGDN WKIFEGDANPLYDAYIVEAN APNDVKTIAEDAKKIEGVSE VQDGGA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 43 GLY 2 44 ALA 3 45 MET 4 46 ALA 5 47 THR 6 48 ALA 7 49 LYS 8 50 LEU 9 51 ALA 10 52 THR 11 53 ASP 12 54 ILE 13 55 GLU 14 56 ASN 15 57 ASN 16 58 VAL 17 59 ARG 18 60 VAL 19 61 VAL 20 62 VAL 21 63 TYR 22 64 ILE 23 65 ARG 24 66 LYS 25 67 ASP 26 68 VAL 27 69 GLU 28 70 ASP 29 71 ASN 30 72 SER 31 73 GLN 32 74 THR 33 75 ILE 34 76 GLU 35 77 LYS 36 78 GLU 37 79 GLY 38 80 GLN 39 81 THR 40 82 VAL 41 83 THR 42 84 ASN 43 85 ASN 44 86 ASP 45 87 TYR 46 88 HIS 47 89 LYS 48 90 VAL 49 91 TYR 50 92 ASP 51 93 SER 52 94 LEU 53 95 LYS 54 96 ASN 55 97 MET 56 98 SER 57 99 THR 58 100 VAL 59 101 LYS 60 102 SER 61 103 VAL 62 104 THR 63 105 PHE 64 106 SER 65 107 SER 66 108 LYS 67 109 GLU 68 110 GLU 69 111 GLN 70 112 TYR 71 113 GLU 72 114 LYS 73 115 LEU 74 116 THR 75 117 GLU 76 118 ILE 77 119 MET 78 120 GLY 79 121 ASP 80 122 ASN 81 123 TRP 82 124 LYS 83 125 ILE 84 126 PHE 85 127 GLU 86 128 GLY 87 129 ASP 88 130 ALA 89 131 ASN 90 132 PRO 91 133 LEU 92 134 TYR 93 135 ASP 94 136 ALA 95 137 TYR 96 138 ILE 97 139 VAL 98 140 GLU 99 141 ALA 100 142 ASN 101 143 ALA 102 144 PRO 103 145 ASN 104 146 ASP 105 147 VAL 106 148 LYS 107 149 THR 108 150 ILE 109 151 ALA 110 152 GLU 111 153 ASP 112 154 ALA 113 155 LYS 114 156 LYS 115 157 ILE 116 158 GLU 117 159 GLY 118 160 VAL 119 161 SER 120 162 GLU 121 163 VAL 122 164 GLN 123 165 ASP 124 166 GLY 125 167 GLY 126 168 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $FtsXECL1 firmicutes 373153 Bacteria . Streptococcus pneumoniae D39 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 $FtsXECL1 'recombinant technology' . Escherichia coli . pHis stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $FtsXECL1 . mM 0.5 0.7 '[U-99% 13C; U-99% 15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . '[U-99% 2H]' 'potassium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' 50 mM . . '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 $FtsXECL1 . mM 0.5 0.7 '[U-99% 13C; U-99% 15N]' D2O 100 % . . '[U-99% 2H]' 'potassium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.96 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 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 'data analysis' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CCPNMR_analysis _Saveframe_category software _Name CCPNMR_analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model DDR _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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'H2O used for 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 water C 13 protons ppm 4.783 internal indirect . . . 0.251449530 water H 1 protons ppm 4.783 internal direct . . . 1.0 water N 15 protons ppm 4.783 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 'FtsXECL1 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 44 2 ALA HA H 4.291 0.002 1 2 44 2 ALA HB H 1.366 0.001 1 3 44 2 ALA CA C 52.674 0.012 1 4 44 2 ALA CB C 19.407 0.045 1 5 45 3 MET H H 8.489 0.002 1 6 45 3 MET HA H 4.453 0.006 1 7 45 3 MET HG2 H 2.594 0.007 1 8 45 3 MET HG3 H 2.556 0.017 1 9 45 3 MET HE H 2.064 0.005 1 10 45 3 MET C C 177.862 0.000 1 11 45 3 MET CA C 55.583 0.068 1 12 45 3 MET CB C 32.978 0.056 1 13 45 3 MET CG C 32.047 0.045 1 14 45 3 MET CE C 16.919 0.003 1 15 45 3 MET N N 119.777 0.014 1 16 46 4 ALA H H 8.394 0.001 1 17 46 4 ALA HA H 4.355 0.002 1 18 46 4 ALA HB H 1.411 0.001 1 19 46 4 ALA C C 176.189 0.000 1 20 46 4 ALA CA C 52.872 0.037 1 21 46 4 ALA CB C 19.270 0.024 1 22 46 4 ALA N N 125.557 0.011 1 23 47 5 THR H H 8.037 0.001 1 24 47 5 THR HA H 4.270 0.000 1 25 47 5 THR HB H 4.277 0.002 1 26 47 5 THR HG2 H 1.203 0.003 1 27 47 5 THR C C 177.881 0.000 1 28 47 5 THR CA C 61.901 0.017 1 29 47 5 THR CB C 69.748 0.029 1 30 47 5 THR CG2 C 21.716 0.028 1 31 47 5 THR N N 112.748 0.006 1 32 48 6 ALA H H 8.203 0.001 1 33 48 6 ALA HA H 4.347 0.002 1 34 48 6 ALA HB H 1.378 0.001 1 35 48 6 ALA C C 174.453 0.000 1 36 48 6 ALA CA C 52.708 0.067 1 37 48 6 ALA CB C 19.353 0.040 1 38 48 6 ALA N N 126.198 0.011 1 39 49 7 LYS H H 8.208 0.000 1 40 49 7 LYS HA H 4.298 0.003 1 41 49 7 LYS HB2 H 1.823 0.001 1 42 49 7 LYS HB3 H 1.756 0.017 1 43 49 7 LYS C C 177.479 0.000 1 44 49 7 LYS CA C 56.231 0.027 1 45 49 7 LYS CB C 33.043 0.008 1 46 49 7 LYS CG C 24.803 0.000 1 47 49 7 LYS CD C 29.104 0.000 1 48 49 7 LYS CE C 42.117 0.000 1 49 49 7 LYS N N 120.426 0.008 1 50 50 8 LEU H H 8.234 0.001 1 51 50 8 LEU HA H 4.358 0.004 1 52 50 8 LEU HB2 H 1.643 0.009 1 53 50 8 LEU HB3 H 1.554 0.001 1 54 50 8 LEU HG H 1.642 0.008 1 55 50 8 LEU HD1 H 0.904 0.009 1 56 50 8 LEU HD2 H 0.860 0.003 1 57 50 8 LEU C C 176.323 0.000 1 58 50 8 LEU CA C 54.820 0.027 1 59 50 8 LEU CB C 42.587 0.072 1 60 50 8 LEU CG C 27.029 0.033 1 61 50 8 LEU CD1 C 25.112 0.036 1 62 50 8 LEU CD2 C 23.320 0.124 1 63 50 8 LEU N N 123.224 0.011 1 64 51 9 ALA H H 8.430 0.001 1 65 51 9 ALA HA H 4.315 0.002 1 66 51 9 ALA HB H 1.394 0.001 1 67 51 9 ALA C C 177.320 0.000 1 68 51 9 ALA CA C 52.916 0.048 1 69 51 9 ALA CB C 19.093 0.077 1 70 51 9 ALA N N 124.901 0.012 1 71 52 10 THR H H 7.875 0.001 1 72 52 10 THR HA H 4.277 0.002 1 73 52 10 THR HB H 4.225 0.001 1 74 52 10 THR HG2 H 1.174 0.008 1 75 52 10 THR C C 177.791 0.000 1 76 52 10 THR CA C 61.678 0.024 1 77 52 10 THR CB C 69.564 0.072 1 78 52 10 THR CG2 C 21.354 0.045 1 79 52 10 THR N N 110.911 0.008 1 80 53 11 ASP H H 8.227 0.001 1 81 53 11 ASP HA H 4.620 0.005 1 82 53 11 ASP HB2 H 2.718 0.002 1 83 53 11 ASP HB3 H 2.620 0.000 1 84 53 11 ASP C C 174.206 0.000 1 85 53 11 ASP CA C 54.483 0.033 1 86 53 11 ASP CB C 41.221 0.104 1 87 53 11 ASP N N 122.447 0.016 1 88 54 12 ILE H H 7.920 0.001 1 89 54 12 ILE HA H 4.080 0.008 1 90 54 12 ILE HB H 1.764 0.008 1 91 54 12 ILE HG12 H 1.396 0.002 1 92 54 12 ILE HG13 H 1.159 0.010 1 93 54 12 ILE HG2 H 0.881 0.003 1 94 54 12 ILE HD1 H 0.787 0.002 1 95 54 12 ILE C C 176.131 0.000 1 96 54 12 ILE CA C 61.025 0.026 1 97 54 12 ILE CB C 38.780 0.035 1 98 54 12 ILE CG1 C 27.070 0.043 1 99 54 12 ILE CG2 C 17.503 0.048 1 100 54 12 ILE CD1 C 13.186 0.032 1 101 54 12 ILE N N 120.495 0.012 1 102 55 13 GLU H H 8.476 0.001 1 103 55 13 GLU HA H 4.157 0.003 1 104 55 13 GLU HB2 H 2.109 0.001 1 105 55 13 GLU HB3 H 1.975 0.001 1 106 55 13 GLU HG3 H 2.292 0.000 1 107 55 13 GLU C C 176.339 0.000 1 108 55 13 GLU CA C 57.174 0.091 1 109 55 13 GLU CB C 30.071 0.042 1 110 55 13 GLU CG C 36.475 0.022 1 111 55 13 GLU N N 125.416 0.021 1 112 56 14 ASN H H 8.430 0.001 1 113 56 14 ASN HA H 4.423 0.003 1 114 56 14 ASN HB2 H 2.787 0.005 1 115 56 14 ASN HB3 H 2.787 0.004 1 116 56 14 ASN C C 176.866 0.000 1 117 56 14 ASN CA C 55.064 0.050 1 118 56 14 ASN CB C 38.743 0.045 1 119 56 14 ASN N N 118.718 0.007 1 120 57 15 ASN H H 8.282 0.001 1 121 57 15 ASN HA H 4.537 0.001 1 122 57 15 ASN HB2 H 3.021 0.003 1 123 57 15 ASN HB3 H 3.020 0.008 1 124 57 15 ASN C C 176.019 0.000 1 125 57 15 ASN CA C 54.387 0.022 1 126 57 15 ASN CB C 38.096 0.038 1 127 57 15 ASN N N 116.712 0.033 1 128 58 16 VAL H H 7.662 0.002 1 129 58 16 VAL HA H 4.405 0.006 1 130 58 16 VAL HB H 2.680 0.006 1 131 58 16 VAL HG1 H 0.638 0.007 1 132 58 16 VAL HG2 H 0.921 0.003 1 133 58 16 VAL C C 175.187 0.000 1 134 58 16 VAL CA C 60.578 0.120 1 135 58 16 VAL CB C 32.413 0.035 1 136 58 16 VAL CG1 C 21.393 0.044 1 137 58 16 VAL CG2 C 18.835 0.038 1 138 58 16 VAL N N 111.137 0.013 1 139 59 17 ARG H H 7.434 0.001 1 140 59 17 ARG HA H 5.023 0.007 1 141 59 17 ARG HB2 H 1.721 0.005 1 142 59 17 ARG HB3 H 1.721 0.005 1 143 59 17 ARG HG2 H 1.434 0.001 1 144 59 17 ARG HG3 H 1.318 0.001 1 145 59 17 ARG HD2 H 3.051 0.001 1 146 59 17 ARG HD3 H 3.051 0.001 1 147 59 17 ARG C C 174.052 0.000 1 148 59 17 ARG CA C 55.905 0.090 1 149 59 17 ARG CB C 33.167 0.027 1 150 59 17 ARG CG C 28.098 0.012 1 151 59 17 ARG CD C 43.664 0.027 1 152 59 17 ARG N N 121.999 0.011 1 153 60 18 VAL H H 9.092 0.001 1 154 60 18 VAL HA H 4.400 0.004 1 155 60 18 VAL HB H 1.772 0.004 1 156 60 18 VAL HG1 H 0.860 0.008 1 157 60 18 VAL HG2 H 0.710 0.007 1 158 60 18 VAL C C 175.517 0.000 1 159 60 18 VAL CA C 61.184 0.098 1 160 60 18 VAL CB C 35.109 0.049 1 161 60 18 VAL CG1 C 22.733 0.006 1 162 60 18 VAL CG2 C 21.829 0.035 1 163 60 18 VAL N N 125.383 0.019 1 164 61 19 VAL H H 8.867 0.001 1 165 61 19 VAL HA H 4.462 0.005 1 166 61 19 VAL HB H 1.805 0.003 1 167 61 19 VAL HG1 H 0.762 0.002 1 168 61 19 VAL HG2 H 0.158 0.002 1 169 61 19 VAL C C 173.655 0.000 1 170 61 19 VAL CA C 62.067 0.146 1 171 61 19 VAL CB C 32.849 0.039 1 172 61 19 VAL CG1 C 21.270 0.009 1 173 61 19 VAL CG2 C 21.303 0.030 1 174 61 19 VAL N N 127.227 0.006 1 175 62 20 VAL H H 9.008 0.001 1 176 62 20 VAL HA H 4.265 0.005 1 177 62 20 VAL HB H 2.169 0.004 1 178 62 20 VAL HG1 H 0.915 0.006 1 179 62 20 VAL HG2 H 0.794 0.002 1 180 62 20 VAL C C 173.764 0.000 1 181 62 20 VAL CA C 61.312 0.073 1 182 62 20 VAL CB C 33.253 0.022 1 183 62 20 VAL CG1 C 23.089 0.036 1 184 62 20 VAL CG2 C 20.952 0.008 1 185 62 20 VAL N N 128.396 0.009 1 186 63 21 TYR H H 8.954 0.001 1 187 63 21 TYR HA H 5.059 0.002 1 188 63 21 TYR HB2 H 2.806 0.002 1 189 63 21 TYR HB3 H 2.691 0.001 1 190 63 21 TYR HD1 H 6.975 0.002 1 191 63 21 TYR HD2 H 6.975 0.002 1 192 63 21 TYR HE1 H 6.707 0.004 1 193 63 21 TYR HE2 H 6.707 0.004 1 194 63 21 TYR C C 174.342 0.000 1 195 63 21 TYR CA C 58.210 0.087 1 196 63 21 TYR CB C 38.837 0.037 1 197 63 21 TYR CD1 C 133.280 0.025 1 198 63 21 TYR CD2 C 133.280 0.025 1 199 63 21 TYR CE1 C 118.164 0.017 1 200 63 21 TYR CE2 C 118.164 0.017 1 201 63 21 TYR N N 125.255 0.010 1 202 64 22 ILE H H 8.712 0.001 1 203 64 22 ILE HA H 4.689 0.005 1 204 64 22 ILE HB H 1.944 0.007 1 205 64 22 ILE HG12 H 1.658 0.003 1 206 64 22 ILE HG13 H 1.047 0.007 1 207 64 22 ILE HG2 H 1.269 0.003 1 208 64 22 ILE HD1 H 0.866 0.006 1 209 64 22 ILE C C 176.173 0.000 1 210 64 22 ILE CA C 59.756 0.051 1 211 64 22 ILE CB C 39.991 0.017 1 212 64 22 ILE CG1 C 27.033 0.050 1 213 64 22 ILE CG2 C 18.422 0.055 1 214 64 22 ILE CD1 C 13.757 0.027 1 215 64 22 ILE N N 121.749 0.007 1 216 65 23 ARG H H 8.482 0.001 1 217 65 23 ARG HA H 4.126 0.002 1 218 65 23 ARG HB2 H 2.165 0.001 1 219 65 23 ARG HB3 H 2.166 0.007 1 220 65 23 ARG HG2 H 1.681 0.001 1 221 65 23 ARG HG3 H 1.589 0.000 1 222 65 23 ARG HD2 H 3.321 0.001 1 223 65 23 ARG HD3 H 3.290 0.001 1 224 65 23 ARG C C 175.935 0.000 1 225 65 23 ARG CA C 58.022 0.027 1 226 65 23 ARG CB C 32.506 0.024 1 227 65 23 ARG CG C 28.265 0.020 1 228 65 23 ARG CD C 43.779 0.019 1 229 65 23 ARG N N 122.879 0.013 1 230 66 24 LYS H H 8.518 0.001 1 231 66 24 LYS HA H 4.322 0.002 1 232 66 24 LYS HB2 H 1.917 0.001 1 233 66 24 LYS HB3 H 1.862 0.009 1 234 66 24 LYS HG2 H 1.585 0.002 1 235 66 24 LYS HG3 H 1.517 0.001 1 236 66 24 LYS HD2 H 1.611 0.004 1 237 66 24 LYS HD3 H 1.611 0.004 1 238 66 24 LYS HE3 H 2.667 0.003 1 239 66 24 LYS C C 177.339 0.000 1 240 66 24 LYS CA C 58.710 0.040 1 241 66 24 LYS CB C 32.734 0.029 1 242 66 24 LYS CG C 25.469 0.012 1 243 66 24 LYS CD C 28.939 0.038 1 244 66 24 LYS CE C 41.453 0.032 1 245 66 24 LYS N N 118.497 0.015 1 246 67 25 ASP H H 8.528 0.002 1 247 67 25 ASP HA H 4.628 0.004 1 248 67 25 ASP HB2 H 3.034 0.002 1 249 67 25 ASP HB3 H 2.661 0.001 1 250 67 25 ASP C C 177.221 0.000 1 251 67 25 ASP CA C 53.714 0.040 1 252 67 25 ASP CB C 39.531 0.063 1 253 67 25 ASP N N 113.811 0.010 1 254 68 26 VAL H H 7.762 0.002 1 255 68 26 VAL HA H 4.161 0.003 1 256 68 26 VAL HB H 2.448 0.005 1 257 68 26 VAL HG1 H 1.043 0.002 1 258 68 26 VAL HG2 H 1.042 0.007 1 259 68 26 VAL C C 175.157 0.000 1 260 68 26 VAL CA C 62.490 0.029 1 261 68 26 VAL CB C 32.442 0.054 1 262 68 26 VAL CG1 C 21.971 0.002 1 263 68 26 VAL CG2 C 21.971 0.002 1 264 68 26 VAL N N 122.441 0.023 1 265 69 27 GLU H H 8.561 0.001 1 266 69 27 GLU HA H 4.827 0.001 1 267 69 27 GLU HB2 H 2.175 0.001 1 268 69 27 GLU HB3 H 1.931 0.001 1 269 69 27 GLU C C 175.133 0.000 1 270 69 27 GLU CA C 54.654 0.100 1 271 69 27 GLU CB C 28.085 0.050 1 272 69 27 GLU CG C 36.409 0.000 1 273 69 27 GLU N N 129.456 0.010 1 274 70 28 ASP H H 7.880 0.002 1 275 70 28 ASP HA H 4.532 0.004 1 276 70 28 ASP HB2 H 2.596 0.003 1 277 70 28 ASP HB3 H 2.597 0.003 1 278 70 28 ASP C C 177.375 0.000 1 279 70 28 ASP CA C 57.607 0.061 1 280 70 28 ASP CB C 44.866 0.033 1 281 70 28 ASP N N 118.263 0.005 1 282 71 29 ASN H H 8.701 0.001 1 283 71 29 ASN HA H 4.915 0.005 1 284 71 29 ASN HB2 H 2.142 0.002 1 285 71 29 ASN HB3 H 1.740 0.001 1 286 71 29 ASN C C 176.684 0.000 1 287 71 29 ASN CA C 52.685 0.111 1 288 71 29 ASN CB C 40.040 0.046 1 289 71 29 ASN N N 112.978 0.012 1 290 72 30 SER H H 7.683 0.001 1 291 72 30 SER HA H 4.747 0.005 1 292 72 30 SER HB2 H 4.151 0.002 1 293 72 30 SER HB3 H 3.816 0.002 1 294 72 30 SER C C 174.628 0.000 1 295 72 30 SER CA C 56.904 0.060 1 296 72 30 SER CB C 63.790 0.067 1 297 72 30 SER N N 115.128 0.008 1 298 73 31 GLN H H 9.013 0.002 1 299 73 31 GLN HA H 3.412 0.004 1 300 73 31 GLN HB2 H 1.765 0.002 1 301 73 31 GLN HB3 H 1.482 0.001 1 302 73 31 GLN HG2 H 1.674 0.002 1 303 73 31 GLN HG3 H 1.251 0.002 1 304 73 31 GLN C C 173.692 0.000 1 305 73 31 GLN CA C 58.744 0.039 1 306 73 31 GLN CB C 28.868 0.054 1 307 73 31 GLN CG C 34.303 0.033 1 308 73 31 GLN N N 126.636 0.015 1 309 74 32 THR H H 7.679 0.001 1 310 74 32 THR HA H 4.964 0.005 1 311 74 32 THR HB H 3.985 0.003 1 312 74 32 THR HG2 H 0.920 0.002 1 313 74 32 THR C C 176.812 0.000 1 314 74 32 THR CA C 59.218 0.046 1 315 74 32 THR CB C 71.565 0.068 1 316 74 32 THR CG2 C 21.227 0.014 1 317 74 32 THR N N 109.010 0.011 1 318 75 33 ILE H H 8.966 0.001 1 319 75 33 ILE HA H 4.634 0.004 1 320 75 33 ILE HB H 1.885 0.004 1 321 75 33 ILE HG12 H 1.250 0.002 1 322 75 33 ILE HG13 H 0.825 0.001 1 323 75 33 ILE HG2 H 0.862 0.004 1 324 75 33 ILE C C 172.858 0.000 1 325 75 33 ILE CA C 59.502 0.087 1 326 75 33 ILE CB C 42.576 0.028 1 327 75 33 ILE CG1 C 26.220 0.029 1 328 75 33 ILE CG2 C 18.646 0.050 1 329 75 33 ILE CD1 C 13.662 0.000 1 330 75 33 ILE N N 117.016 0.015 1 331 76 34 GLU H H 8.539 0.010 1 332 76 34 GLU HA H 5.057 0.004 1 333 76 34 GLU HB2 H 1.868 0.001 1 334 76 34 GLU HB3 H 1.868 0.001 1 335 76 34 GLU HG2 H 2.103 0.002 1 336 76 34 GLU HG3 H 2.005 0.004 1 337 76 34 GLU C C 173.625 0.000 1 338 76 34 GLU CA C 54.988 0.033 1 339 76 34 GLU CB C 30.740 0.057 1 340 76 34 GLU CG C 36.417 0.047 1 341 76 34 GLU N N 121.973 0.033 1 342 77 35 LYS H H 9.038 0.001 1 343 77 35 LYS HA H 4.559 0.002 1 344 77 35 LYS HB2 H 1.766 0.001 1 345 77 35 LYS HB3 H 1.583 0.001 1 346 77 35 LYS HG2 H 1.416 0.003 1 347 77 35 LYS HG3 H 1.284 0.001 1 348 77 35 LYS HD3 H 1.716 0.001 1 349 77 35 LYS HE3 H 2.957 0.003 1 350 77 35 LYS C C 176.491 0.000 1 351 77 35 LYS CA C 55.546 0.040 1 352 77 35 LYS CB C 35.356 0.028 1 353 77 35 LYS CG C 24.891 0.019 1 354 77 35 LYS CD C 29.211 0.010 1 355 77 35 LYS CE C 42.067 0.000 1 356 77 35 LYS N N 125.966 0.010 1 357 78 36 GLU H H 9.510 0.002 1 358 78 36 GLU HA H 3.905 0.002 1 359 78 36 GLU HB2 H 2.254 0.001 1 360 78 36 GLU HB3 H 2.019 0.002 1 361 78 36 GLU HG2 H 2.252 0.005 1 362 78 36 GLU HG3 H 2.252 0.003 1 363 78 36 GLU C C 175.892 0.000 1 364 78 36 GLU CA C 56.938 0.062 1 365 78 36 GLU CB C 27.582 0.051 1 366 78 36 GLU CG C 36.619 0.003 1 367 78 36 GLU N N 125.707 0.014 1 368 79 37 GLY H H 8.739 0.001 1 369 79 37 GLY HA2 H 4.139 0.004 1 370 79 37 GLY HA3 H 3.665 0.002 1 371 79 37 GLY C C 176.557 0.000 1 372 79 37 GLY CA C 45.521 0.027 1 373 79 37 GLY N N 104.635 0.013 1 374 80 38 GLN H H 7.785 0.001 1 375 80 38 GLN HA H 4.716 0.004 1 376 80 38 GLN HB2 H 2.103 0.001 1 377 80 38 GLN HB3 H 1.939 0.002 1 378 80 38 GLN HG2 H 2.316 0.002 1 379 80 38 GLN HG3 H 2.316 0.002 1 380 80 38 GLN C C 173.842 0.000 1 381 80 38 GLN CA C 53.714 0.045 1 382 80 38 GLN CB C 31.612 0.028 1 383 80 38 GLN CG C 33.285 0.038 1 384 80 38 GLN N N 119.041 0.005 1 385 81 39 THR H H 8.639 0.001 1 386 81 39 THR HA H 4.718 0.001 1 387 81 39 THR HB H 3.929 0.000 1 388 81 39 THR HG2 H 1.107 0.002 1 389 81 39 THR C C 174.435 0.000 1 390 81 39 THR CA C 63.047 0.057 1 391 81 39 THR CB C 68.972 0.043 1 392 81 39 THR CG2 C 21.843 0.002 1 393 81 39 THR N N 120.099 0.007 1 394 82 40 VAL H H 9.262 0.001 1 395 82 40 VAL HA H 4.744 0.005 1 396 82 40 VAL HB H 2.253 0.002 1 397 82 40 VAL HG1 H 0.895 0.001 1 398 82 40 VAL HG2 H 0.774 0.001 1 399 82 40 VAL C C 174.772 0.000 1 400 82 40 VAL CA C 58.953 0.074 1 401 82 40 VAL CB C 35.956 0.023 1 402 82 40 VAL CG1 C 21.628 0.012 1 403 82 40 VAL CG2 C 19.301 0.038 1 404 82 40 VAL N N 122.922 0.010 1 405 83 41 THR H H 8.440 0.001 1 406 83 41 THR HA H 3.975 0.004 1 407 83 41 THR HB H 3.956 0.005 1 408 83 41 THR HG2 H 1.128 0.002 1 409 83 41 THR C C 175.078 0.000 1 410 83 41 THR CA C 64.385 0.049 1 411 83 41 THR CB C 69.305 0.022 1 412 83 41 THR CG2 C 21.905 0.045 1 413 83 41 THR N N 118.181 0.012 1 414 84 42 ASN H H 8.391 0.002 1 415 84 42 ASN HA H 4.713 0.001 1 416 84 42 ASN HB2 H 3.321 0.003 1 417 84 42 ASN HB3 H 2.268 0.001 1 418 84 42 ASN C C 173.667 0.000 1 419 84 42 ASN CA C 51.081 0.133 1 420 84 42 ASN CB C 37.754 0.039 1 421 84 42 ASN N N 122.415 0.008 1 422 85 43 ASN HA H 4.534 0.004 1 423 85 43 ASN HB2 H 2.883 0.002 1 424 85 43 ASN HB3 H 2.796 0.000 1 425 85 43 ASN CA C 55.535 0.022 1 426 85 43 ASN CB C 38.162 0.021 1 427 86 44 ASP H H 7.727 0.001 1 428 86 44 ASP HA H 4.877 0.006 1 429 86 44 ASP HB2 H 3.011 0.001 1 430 86 44 ASP HB3 H 2.708 0.001 1 431 86 44 ASP C C 175.163 0.000 1 432 86 44 ASP CA C 53.745 0.057 1 433 86 44 ASP CB C 40.992 0.006 1 434 86 44 ASP N N 116.438 0.011 1 435 87 45 TYR H H 7.097 0.001 1 436 87 45 TYR HA H 3.979 0.004 1 437 87 45 TYR HB2 H 3.323 0.002 1 438 87 45 TYR HB3 H 2.766 0.002 1 439 87 45 TYR HD1 H 6.747 0.005 1 440 87 45 TYR HD2 H 6.747 0.005 1 441 87 45 TYR HE1 H 6.243 0.002 1 442 87 45 TYR HE2 H 6.243 0.002 1 443 87 45 TYR C C 175.453 0.000 1 444 87 45 TYR CA C 59.019 0.082 1 445 87 45 TYR CB C 38.616 0.058 1 446 87 45 TYR CD1 C 133.737 0.010 1 447 87 45 TYR CD2 C 133.737 0.010 1 448 87 45 TYR CE1 C 117.056 0.031 1 449 87 45 TYR CE2 C 117.056 0.031 1 450 87 45 TYR N N 122.108 0.013 1 451 88 46 HIS H H 9.626 0.003 1 452 88 46 HIS HA H 4.286 0.003 1 453 88 46 HIS HB2 H 3.551 0.003 1 454 88 46 HIS HB3 H 2.346 0.003 1 455 88 46 HIS HD2 H 6.907 0.006 1 456 88 46 HIS HE1 H 7.916 0.001 1 457 88 46 HIS C C 175.544 0.000 1 458 88 46 HIS CA C 55.068 0.076 1 459 88 46 HIS CB C 27.054 0.066 1 460 88 46 HIS CE1 C 135.086 0.004 1 461 88 46 HIS N N 123.666 0.009 1 462 89 47 LYS H H 7.874 0.001 1 463 89 47 LYS HA H 4.128 0.003 1 464 89 47 LYS HB2 H 1.999 0.003 1 465 89 47 LYS HB3 H 1.920 0.001 1 466 89 47 LYS HG2 H 1.534 0.003 1 467 89 47 LYS HG3 H 1.403 0.006 1 468 89 47 LYS HE3 H 3.073 0.002 1 469 89 47 LYS C C 173.190 0.000 1 470 89 47 LYS CA C 60.727 0.048 1 471 89 47 LYS CB C 32.886 0.025 1 472 89 47 LYS CG C 25.723 0.030 1 473 89 47 LYS CD C 29.253 0.000 1 474 89 47 LYS CE C 41.950 0.005 1 475 89 47 LYS N N 122.030 0.011 1 476 90 48 VAL H H 10.520 0.001 1 477 90 48 VAL HA H 3.570 0.006 1 478 90 48 VAL HB H 2.155 0.006 1 479 90 48 VAL HG1 H 1.055 0.008 1 480 90 48 VAL HG2 H 0.779 0.010 1 481 90 48 VAL C C 180.278 0.000 1 482 90 48 VAL CA C 66.799 0.019 1 483 90 48 VAL CB C 31.156 0.050 1 484 90 48 VAL CG1 C 21.791 0.070 1 485 90 48 VAL CG2 C 21.232 0.014 1 486 90 48 VAL N N 123.249 0.023 1 487 91 49 TYR H H 7.917 0.002 1 488 91 49 TYR HA H 2.759 0.005 1 489 91 49 TYR HB2 H 2.504 0.003 1 490 91 49 TYR HB3 H 1.729 0.004 1 491 91 49 TYR HD1 H 6.581 0.007 1 492 91 49 TYR HD2 H 6.581 0.007 1 493 91 49 TYR HE1 H 6.585 0.001 1 494 91 49 TYR HE2 H 6.585 0.001 1 495 91 49 TYR C C 177.486 0.000 1 496 91 49 TYR CA C 62.183 0.080 1 497 91 49 TYR CB C 38.283 0.054 1 498 91 49 TYR CD1 C 133.138 0.007 1 499 91 49 TYR CD2 C 133.138 0.007 1 500 91 49 TYR CE1 C 117.232 0.015 1 501 91 49 TYR CE2 C 117.232 0.015 1 502 91 49 TYR N N 120.709 0.010 1 503 92 50 ASP H H 8.874 0.002 1 504 92 50 ASP HA H 4.043 0.008 1 505 92 50 ASP HB2 H 2.811 0.003 1 506 92 50 ASP HB3 H 2.485 0.003 1 507 92 50 ASP C C 176.126 0.000 1 508 92 50 ASP CA C 57.108 0.080 1 509 92 50 ASP CB C 39.775 0.030 1 510 92 50 ASP N N 116.688 0.008 1 511 93 51 SER H H 7.194 0.003 1 512 93 51 SER HA H 4.141 0.002 1 513 93 51 SER HB2 H 4.140 0.001 1 514 93 51 SER HB3 H 3.743 0.002 1 515 93 51 SER C C 178.659 0.000 1 516 93 51 SER CA C 62.555 0.092 1 517 93 51 SER CB C 63.214 0.027 1 518 93 51 SER N N 115.059 0.007 1 519 94 52 LEU H H 7.504 0.001 1 520 94 52 LEU HA H 4.093 0.006 1 521 94 52 LEU HB2 H 1.634 0.006 1 522 94 52 LEU HB3 H 0.854 0.009 1 523 94 52 LEU HG H 0.460 0.009 1 524 94 52 LEU HD1 H 0.662 0.005 1 525 94 52 LEU C C 175.973 0.000 1 526 94 52 LEU CA C 56.978 0.057 1 527 94 52 LEU CB C 42.523 0.033 1 528 94 52 LEU CG C 26.297 0.014 1 529 94 52 LEU CD1 C 22.522 0.072 1 530 94 52 LEU N N 120.186 0.005 1 531 95 53 LYS H H 8.290 0.002 1 532 95 53 LYS HA H 3.501 0.004 1 533 95 53 LYS HB2 H 1.441 0.003 1 534 95 53 LYS HB3 H 1.156 0.002 1 535 95 53 LYS HG3 H 1.099 0.001 1 536 95 53 LYS HD2 H 1.450 0.004 1 537 95 53 LYS HD3 H 1.332 0.001 1 538 95 53 LYS HE3 H 2.951 0.004 1 539 95 53 LYS C C 177.523 0.000 1 540 95 53 LYS CA C 57.328 0.042 1 541 95 53 LYS CB C 31.406 0.042 1 542 95 53 LYS CG C 23.912 0.042 1 543 95 53 LYS CD C 28.174 0.037 1 544 95 53 LYS CE C 41.838 0.039 1 545 95 53 LYS N N 116.799 0.024 1 546 96 54 ASN H H 7.472 0.001 1 547 96 54 ASN HA H 4.522 0.004 1 548 96 54 ASN HB2 H 2.825 0.002 1 549 96 54 ASN HB3 H 2.717 0.005 1 550 96 54 ASN C C 177.562 0.000 1 551 96 54 ASN CA C 53.278 0.110 1 552 96 54 ASN CB C 38.850 0.042 1 553 96 54 ASN N N 113.100 0.008 1 554 97 55 MET H H 7.410 0.001 1 555 97 55 MET HA H 4.290 0.007 1 556 97 55 MET HB2 H 2.249 0.000 1 557 97 55 MET HB3 H 1.898 0.000 1 558 97 55 MET HG2 H 3.292 0.003 1 559 97 55 MET HG3 H 2.523 0.002 1 560 97 55 MET HE H 1.958 0.000 1 561 97 55 MET C C 175.900 0.000 1 562 97 55 MET CA C 57.336 0.040 1 563 97 55 MET CB C 32.023 0.017 1 564 97 55 MET CG C 33.266 0.027 1 565 97 55 MET CE C 18.122 0.007 1 566 97 55 MET N N 121.102 0.013 1 567 98 56 SER H H 8.889 0.003 1 568 98 56 SER HA H 4.184 0.002 1 569 98 56 SER HB2 H 3.971 0.001 1 570 98 56 SER HB3 H 3.977 0.013 1 571 98 56 SER C C 178.004 0.000 1 572 98 56 SER CA C 60.847 0.098 1 573 98 56 SER CB C 62.830 0.081 1 574 98 56 SER N N 120.419 0.020 1 575 99 57 THR H H 7.336 0.002 1 576 99 57 THR HA H 4.238 0.006 1 577 99 57 THR HB H 4.445 0.002 1 578 99 57 THR HG2 H 1.192 0.003 1 579 99 57 THR C C 174.876 0.000 1 580 99 57 THR CA C 60.840 0.094 1 581 99 57 THR CB C 69.219 0.038 1 582 99 57 THR CG2 C 22.802 0.039 1 583 99 57 THR N N 107.579 0.006 1 584 100 58 VAL H H 7.023 0.001 1 585 100 58 VAL HA H 3.828 0.005 1 586 100 58 VAL HB H 2.026 0.007 1 587 100 58 VAL HG1 H 0.812 0.006 1 588 100 58 VAL HG2 H 0.601 0.007 1 589 100 58 VAL C C 173.663 0.000 1 590 100 58 VAL CA C 63.162 0.042 1 591 100 58 VAL CB C 33.250 0.060 1 592 100 58 VAL CG1 C 23.975 0.067 1 593 100 58 VAL CG2 C 22.477 0.036 1 594 100 58 VAL N N 122.166 0.019 1 595 101 59 LYS H H 9.279 0.001 1 596 101 59 LYS HA H 4.275 0.004 1 597 101 59 LYS HB2 H 1.729 0.001 1 598 101 59 LYS HB3 H 1.439 0.001 1 599 101 59 LYS HG2 H 1.377 0.000 1 600 101 59 LYS HG3 H 1.272 0.000 1 601 101 59 LYS HD3 H 1.681 0.005 1 602 101 59 LYS HE3 H 2.987 0.002 1 603 101 59 LYS C C 175.096 0.000 1 604 101 59 LYS CA C 57.537 0.100 1 605 101 59 LYS CB C 34.335 0.013 1 606 101 59 LYS CG C 24.972 0.015 1 607 101 59 LYS CD C 29.208 0.011 1 608 101 59 LYS CE C 42.092 0.000 1 609 101 59 LYS N N 130.177 0.012 1 610 102 60 SER H H 7.669 0.002 1 611 102 60 SER HA H 4.589 0.005 1 612 102 60 SER HB2 H 3.871 0.002 1 613 102 60 SER HB3 H 3.870 0.002 1 614 102 60 SER C C 177.010 0.000 1 615 102 60 SER CA C 57.637 0.095 1 616 102 60 SER CB C 66.034 0.015 1 617 102 60 SER N N 111.143 0.006 1 618 103 61 VAL H H 8.430 0.001 1 619 103 61 VAL HA H 4.589 0.003 1 620 103 61 VAL HB H 1.566 0.002 1 621 103 61 VAL HG1 H 0.523 0.008 1 622 103 61 VAL HG2 H 0.485 0.003 1 623 103 61 VAL C C 171.505 0.000 1 624 103 61 VAL CA C 62.010 0.140 1 625 103 61 VAL CB C 34.937 0.021 1 626 103 61 VAL CG1 C 23.091 0.028 1 627 103 61 VAL CG2 C 22.307 0.017 1 628 103 61 VAL N N 120.696 0.006 1 629 104 62 THR H H 8.830 0.001 1 630 104 62 THR HA H 4.875 0.004 1 631 104 62 THR HB H 4.016 0.002 1 632 104 62 THR HG2 H 1.353 0.005 1 633 104 62 THR C C 174.628 0.000 1 634 104 62 THR CA C 61.726 0.032 1 635 104 62 THR CB C 71.721 0.030 1 636 104 62 THR CG2 C 21.229 0.021 1 637 104 62 THR N N 122.351 0.008 1 638 105 63 PHE H H 9.525 0.001 1 639 105 63 PHE HA H 4.888 0.007 1 640 105 63 PHE HB2 H 3.310 0.003 1 641 105 63 PHE HB3 H 3.019 0.002 1 642 105 63 PHE HD1 H 6.820 0.008 1 643 105 63 PHE HD2 H 6.820 0.008 1 644 105 63 PHE HE1 H 7.089 0.008 1 645 105 63 PHE HE2 H 7.089 0.008 1 646 105 63 PHE HZ H 7.242 0.006 1 647 105 63 PHE C C 173.487 0.000 1 648 105 63 PHE CA C 58.423 0.089 1 649 105 63 PHE CB C 40.289 0.090 1 650 105 63 PHE CD1 C 132.582 0.000 1 651 105 63 PHE CD2 C 132.582 0.000 1 652 105 63 PHE CE1 C 131.033 0.024 1 653 105 63 PHE CE2 C 131.033 0.024 1 654 105 63 PHE CZ C 131.322 0.000 1 655 105 63 PHE N N 128.889 0.023 1 656 106 64 SER H H 8.748 0.001 1 657 106 64 SER HA H 4.493 0.007 1 658 106 64 SER HB2 H 3.372 0.004 1 659 106 64 SER HB3 H 3.372 0.003 1 660 106 64 SER C C 174.668 0.000 1 661 106 64 SER CA C 56.196 0.052 1 662 106 64 SER CB C 63.767 0.013 1 663 106 64 SER N N 124.593 0.012 1 664 107 65 SER H H 8.630 0.001 1 665 107 65 SER HA H 4.072 0.008 1 666 107 65 SER HB2 H 4.621 0.010 1 667 107 65 SER HB3 H 4.178 0.001 1 668 107 65 SER C C 173.355 0.000 1 669 107 65 SER CA C 57.661 0.134 1 670 107 65 SER CB C 65.290 0.090 1 671 107 65 SER N N 124.961 0.018 1 672 108 66 LYS H H 9.801 0.001 1 673 108 66 LYS HA H 3.957 0.004 1 674 108 66 LYS HB2 H 1.643 0.000 1 675 108 66 LYS HB3 H 1.508 0.000 1 676 108 66 LYS HG2 H 1.613 0.001 1 677 108 66 LYS HG3 H 1.131 0.003 1 678 108 66 LYS HD3 H 1.612 0.003 1 679 108 66 LYS HE3 H 3.013 0.001 1 680 108 66 LYS C C 176.026 0.000 1 681 108 66 LYS CA C 59.204 0.086 1 682 108 66 LYS CB C 30.974 0.029 1 683 108 66 LYS CG C 23.554 0.022 1 684 108 66 LYS CD C 29.300 0.081 1 685 108 66 LYS CE C 41.827 0.000 1 686 108 66 LYS N N 121.868 0.013 1 687 109 67 GLU H H 8.581 0.001 1 688 109 67 GLU HA H 3.982 0.005 1 689 109 67 GLU HB2 H 2.220 0.007 1 690 109 67 GLU HB3 H 2.008 0.003 1 691 109 67 GLU HG2 H 2.578 0.003 1 692 109 67 GLU HG3 H 2.235 0.003 1 693 109 67 GLU C C 178.458 0.000 1 694 109 67 GLU CA C 61.119 0.048 1 695 109 67 GLU CB C 28.351 0.037 1 696 109 67 GLU CG C 37.460 0.047 1 697 109 67 GLU N N 121.852 0.017 1 698 110 68 GLU H H 8.202 0.002 1 699 110 68 GLU HA H 4.140 0.004 1 700 110 68 GLU HB2 H 2.208 0.001 1 701 110 68 GLU HB3 H 2.209 0.001 1 702 110 68 GLU HG2 H 2.316 0.001 1 703 110 68 GLU HG3 H 2.226 0.006 1 704 110 68 GLU C C 178.689 0.000 1 705 110 68 GLU CA C 58.872 0.115 1 706 110 68 GLU CB C 29.664 0.024 1 707 110 68 GLU CG C 37.341 0.038 1 708 110 68 GLU N N 123.179 0.019 1 709 111 69 GLN H H 8.263 0.001 1 710 111 69 GLN HA H 3.927 0.001 1 711 111 69 GLN HB2 H 2.197 0.001 1 712 111 69 GLN HB3 H 2.016 0.001 1 713 111 69 GLN HG2 H 2.425 0.002 1 714 111 69 GLN HG3 H 2.127 0.001 1 715 111 69 GLN C C 179.380 0.000 1 716 111 69 GLN CA C 58.931 0.023 1 717 111 69 GLN CB C 30.993 0.036 1 718 111 69 GLN CG C 34.999 0.018 1 719 111 69 GLN N N 118.704 0.011 1 720 112 70 TYR H H 8.210 0.002 1 721 112 70 TYR HA H 4.060 0.011 1 722 112 70 TYR HB2 H 3.190 0.008 1 723 112 70 TYR HB3 H 3.193 0.003 1 724 112 70 TYR HD1 H 7.054 0.004 1 725 112 70 TYR HD2 H 7.054 0.004 1 726 112 70 TYR HE1 H 6.760 0.005 1 727 112 70 TYR HE2 H 6.760 0.005 1 728 112 70 TYR C C 178.365 0.000 1 729 112 70 TYR CA C 61.352 0.062 1 730 112 70 TYR CB C 38.628 0.038 1 731 112 70 TYR CD1 C 132.857 0.025 1 732 112 70 TYR CD2 C 132.857 0.025 1 733 112 70 TYR CE1 C 118.290 0.019 1 734 112 70 TYR CE2 C 118.290 0.019 1 735 112 70 TYR N N 120.448 0.013 1 736 113 71 GLU H H 8.123 0.001 1 737 113 71 GLU HA H 3.954 0.003 1 738 113 71 GLU HB2 H 2.202 0.001 1 739 113 71 GLU HB3 H 2.170 0.010 1 740 113 71 GLU HG2 H 2.470 0.001 1 741 113 71 GLU HG3 H 2.323 0.001 1 742 113 71 GLU C C 177.744 0.000 1 743 113 71 GLU CA C 59.404 0.019 1 744 113 71 GLU CB C 29.510 0.019 1 745 113 71 GLU CG C 36.257 0.018 1 746 113 71 GLU N N 120.315 0.017 1 747 114 72 LYS H H 7.883 0.001 1 748 114 72 LYS HA H 4.134 0.000 1 749 114 72 LYS HB3 H 1.879 0.001 1 750 114 72 LYS HG3 H 1.522 0.002 1 751 114 72 LYS HD3 H 1.664 0.001 1 752 114 72 LYS HE3 H 2.919 0.003 1 753 114 72 LYS C C 179.054 0.000 1 754 114 72 LYS CA C 58.217 0.031 1 755 114 72 LYS CB C 31.923 0.012 1 756 114 72 LYS CG C 25.004 0.027 1 757 114 72 LYS CD C 28.389 0.041 1 758 114 72 LYS CE C 41.908 0.064 1 759 114 72 LYS N N 118.795 0.010 1 760 115 73 LEU H H 7.967 0.001 1 761 115 73 LEU HA H 3.980 0.003 1 762 115 73 LEU HB2 H 1.585 0.006 1 763 115 73 LEU HB3 H 1.166 0.004 1 764 115 73 LEU HG H 1.548 0.007 1 765 115 73 LEU HD1 H 0.740 0.002 1 766 115 73 LEU HD2 H 0.712 0.005 1 767 115 73 LEU C C 178.744 0.000 1 768 115 73 LEU CA C 57.472 0.061 1 769 115 73 LEU CB C 41.789 0.025 1 770 115 73 LEU CG C 26.999 0.046 1 771 115 73 LEU CD1 C 25.036 0.027 1 772 115 73 LEU CD2 C 23.801 0.013 1 773 115 73 LEU N N 119.856 0.010 1 774 116 74 THR H H 7.911 0.001 1 775 116 74 THR HA H 3.912 0.001 1 776 116 74 THR HB H 4.110 0.002 1 777 116 74 THR HG2 H 0.988 0.001 1 778 116 74 THR C C 178.849 0.000 1 779 116 74 THR CA C 65.216 0.060 1 780 116 74 THR CB C 68.817 0.065 1 781 116 74 THR CG2 C 21.355 0.043 1 782 116 74 THR N N 112.773 0.006 1 783 117 75 GLU H H 7.651 0.002 1 784 117 75 GLU HA H 4.062 0.001 1 785 117 75 GLU HB3 H 2.160 0.003 1 786 117 75 GLU HG3 H 2.359 0.002 1 787 117 75 GLU C C 176.671 0.000 1 788 117 75 GLU CA C 58.861 0.019 1 789 117 75 GLU CB C 29.847 0.022 1 790 117 75 GLU CG C 36.155 0.000 1 791 117 75 GLU N N 121.836 0.009 1 792 118 76 ILE H H 7.586 0.001 1 793 118 76 ILE HA H 4.045 0.006 1 794 118 76 ILE HB H 1.839 0.004 1 795 118 76 ILE HG12 H 1.541 0.003 1 796 118 76 ILE HG13 H 1.221 0.004 1 797 118 76 ILE HG2 H 0.885 0.006 1 798 118 76 ILE HD1 H 0.820 0.002 1 799 118 76 ILE C C 177.994 0.000 1 800 118 76 ILE CA C 62.692 0.062 1 801 118 76 ILE CB C 38.984 0.041 1 802 118 76 ILE CG1 C 27.987 0.021 1 803 118 76 ILE CG2 C 17.555 0.050 1 804 118 76 ILE CD1 C 13.707 0.040 1 805 118 76 ILE N N 116.291 0.014 1 806 119 77 MET H H 8.231 0.001 1 807 119 77 MET HA H 4.430 0.001 1 808 119 77 MET HB3 H 1.871 0.007 1 809 119 77 MET HG2 H 2.334 0.003 1 810 119 77 MET HG3 H 2.050 0.004 1 811 119 77 MET HE H 1.823 0.009 1 812 119 77 MET C C 177.515 0.000 1 813 119 77 MET CA C 55.600 0.095 1 814 119 77 MET CB C 32.903 0.039 1 815 119 77 MET CG C 32.328 0.019 1 816 119 77 MET CE C 16.727 0.009 1 817 119 77 MET N N 118.202 0.010 1 818 120 78 GLY H H 7.956 0.001 1 819 120 78 GLY HA2 H 4.146 0.002 1 820 120 78 GLY HA3 H 3.929 0.003 1 821 120 78 GLY C C 177.510 0.000 1 822 120 78 GLY CA C 45.662 0.007 1 823 120 78 GLY N N 108.937 0.007 1 824 121 79 ASP H H 8.490 0.001 1 825 121 79 ASP HA H 4.544 0.001 1 826 121 79 ASP HB2 H 2.699 0.001 1 827 121 79 ASP HB3 H 2.629 0.001 1 828 121 79 ASP C C 174.461 0.000 1 829 121 79 ASP CA C 55.501 0.032 1 830 121 79 ASP CB C 41.049 0.028 1 831 121 79 ASP N N 120.348 0.015 1 832 122 80 ASN H H 8.422 0.001 1 833 122 80 ASN HA H 4.652 0.003 1 834 122 80 ASN HB3 H 2.853 0.008 1 835 122 80 ASN C C 177.110 0.000 1 836 122 80 ASN CA C 54.026 0.066 1 837 122 80 ASN CB C 38.223 0.116 1 838 122 80 ASN N N 117.091 0.008 1 839 123 81 TRP H H 7.738 0.001 1 840 123 81 TRP HA H 4.522 0.003 1 841 123 81 TRP HB2 H 3.260 0.003 1 842 123 81 TRP HB3 H 3.261 0.001 1 843 123 81 TRP HD1 H 7.236 0.006 1 844 123 81 TRP HE1 H 9.856 0.001 1 845 123 81 TRP HE3 H 7.481 0.003 1 846 123 81 TRP HZ2 H 7.264 0.002 1 847 123 81 TRP HZ3 H 6.959 0.015 1 848 123 81 TRP HH2 H 7.051 0.003 1 849 123 81 TRP C C 175.214 0.000 1 850 123 81 TRP CA C 58.044 0.054 1 851 123 81 TRP CB C 29.408 0.025 1 852 123 81 TRP CD1 C 126.691 0.009 1 853 123 81 TRP CE3 C 120.877 0.018 1 854 123 81 TRP CZ2 C 114.434 0.020 1 855 123 81 TRP CZ3 C 121.765 0.019 1 856 123 81 TRP CH2 C 124.392 0.007 1 857 123 81 TRP N N 120.177 0.003 1 858 123 81 TRP NE1 N 129.200 0.013 1 859 124 82 LYS H H 7.592 0.001 1 860 124 82 LYS HA H 3.937 0.002 1 861 124 82 LYS HB2 H 1.537 0.001 1 862 124 82 LYS HB3 H 1.464 0.001 1 863 124 82 LYS HG3 H 0.972 0.001 1 864 124 82 LYS HD3 H 1.513 0.005 1 865 124 82 LYS HE3 H 2.862 0.002 1 866 124 82 LYS C C 176.176 0.000 1 867 124 82 LYS CA C 56.810 0.034 1 868 124 82 LYS CB C 32.546 0.048 1 869 124 82 LYS CG C 24.405 0.025 1 870 124 82 LYS CD C 28.882 0.023 1 871 124 82 LYS CE C 41.882 0.011 1 872 124 82 LYS N N 121.705 0.008 1 873 125 83 ILE H H 7.550 0.001 1 874 125 83 ILE HA H 3.918 0.003 1 875 125 83 ILE HB H 1.643 0.003 1 876 125 83 ILE HG12 H 1.135 0.002 1 877 125 83 ILE HG13 H 0.960 0.005 1 878 125 83 ILE HG2 H 0.611 0.006 1 879 125 83 ILE HD1 H 0.711 0.002 1 880 125 83 ILE C C 176.398 0.000 1 881 125 83 ILE CA C 61.782 0.016 1 882 125 83 ILE CB C 38.285 0.084 1 883 125 83 ILE CG1 C 27.241 0.016 1 884 125 83 ILE CG2 C 17.312 0.057 1 885 125 83 ILE CD1 C 13.172 0.014 1 886 125 83 ILE N N 119.009 0.007 1 887 126 84 PHE H H 7.844 0.001 1 888 126 84 PHE HA H 4.627 0.009 1 889 126 84 PHE HB2 H 3.178 0.009 1 890 126 84 PHE HB3 H 2.905 0.006 1 891 126 84 PHE HD1 H 7.220 0.008 1 892 126 84 PHE HD2 H 7.220 0.008 1 893 126 84 PHE HE1 H 7.190 0.009 1 894 126 84 PHE HE2 H 7.190 0.009 1 895 126 84 PHE C C 176.030 0.000 1 896 126 84 PHE CA C 57.323 0.056 1 897 126 84 PHE CB C 39.464 0.064 1 898 126 84 PHE CD1 C 131.712 0.091 1 899 126 84 PHE CD2 C 131.712 0.091 1 900 126 84 PHE CE1 C 129.682 0.049 1 901 126 84 PHE CE2 C 129.682 0.049 1 902 126 84 PHE N N 121.372 0.014 1 903 127 85 GLU H H 8.129 0.001 1 904 127 85 GLU HA H 4.158 0.004 1 905 127 85 GLU HB2 H 1.974 0.004 1 906 127 85 GLU HB3 H 1.857 0.001 1 907 127 85 GLU HG2 H 2.187 0.002 1 908 127 85 GLU HG3 H 2.187 0.002 1 909 127 85 GLU C C 175.570 0.000 1 910 127 85 GLU CA C 56.916 0.040 1 911 127 85 GLU CB C 30.125 0.053 1 912 127 85 GLU CG C 36.169 0.034 1 913 127 85 GLU N N 121.349 0.012 1 914 128 86 GLY H H 8.189 0.005 1 915 128 86 GLY HA2 H 3.945 0.010 1 916 128 86 GLY HA3 H 3.821 0.004 1 917 128 86 GLY C C 176.985 0.000 1 918 128 86 GLY CA C 45.624 0.049 1 919 128 86 GLY N N 110.257 0.021 1 920 129 87 ASP H H 8.203 0.001 1 921 129 87 ASP HA H 4.589 0.006 1 922 129 87 ASP HB2 H 2.709 0.001 1 923 129 87 ASP HB3 H 2.642 0.001 1 924 129 87 ASP C C 174.254 0.000 1 925 129 87 ASP CA C 54.461 0.045 1 926 129 87 ASP CB C 41.089 0.063 1 927 129 87 ASP N N 120.664 0.008 1 928 130 88 ALA H H 7.961 0.002 1 929 130 88 ALA HA H 4.255 0.007 1 930 130 88 ALA HB H 1.326 0.005 1 931 130 88 ALA C C 175.956 0.000 1 932 130 88 ALA CA C 52.047 0.100 1 933 130 88 ALA CB C 19.301 0.075 1 934 130 88 ALA N N 122.796 0.008 1 935 131 89 ASN H H 8.114 0.001 1 936 131 89 ASN HA H 4.567 0.011 1 937 131 89 ASN HB2 H 2.709 0.003 1 938 131 89 ASN HB3 H 2.504 0.002 1 939 131 89 ASN C C 176.805 0.000 1 940 131 89 ASN CA C 50.891 0.073 1 941 131 89 ASN CB C 38.772 0.038 1 942 131 89 ASN N N 118.851 0.008 1 943 132 90 PRO HA H 4.426 0.005 1 944 132 90 PRO HB2 H 2.059 0.003 1 945 132 90 PRO HB3 H 1.864 0.001 1 946 132 90 PRO HG2 H 1.858 0.003 1 947 132 90 PRO HG3 H 1.742 0.001 1 948 132 90 PRO HD2 H 3.724 0.005 1 949 132 90 PRO HD3 H 3.503 0.006 1 950 132 90 PRO CA C 63.188 0.031 1 951 132 90 PRO CB C 32.136 0.024 1 952 132 90 PRO CG C 26.454 0.025 1 953 132 90 PRO CD C 50.136 0.030 1 954 133 91 LEU H H 7.959 0.001 1 955 133 91 LEU HA H 4.295 0.003 1 956 133 91 LEU HB2 H 1.674 0.005 1 957 133 91 LEU HB3 H 1.394 0.005 1 958 133 91 LEU HD1 H 0.951 0.003 1 959 133 91 LEU HD2 H 0.846 0.001 1 960 133 91 LEU C C 176.177 0.000 1 961 133 91 LEU CA C 54.497 0.064 1 962 133 91 LEU CB C 42.084 0.103 1 963 133 91 LEU CG C 27.309 0.000 1 964 133 91 LEU CD1 C 25.837 0.021 1 965 133 91 LEU CD2 C 22.617 0.043 1 966 133 91 LEU N N 121.591 0.024 1 967 134 92 TYR H H 8.493 0.002 1 968 134 92 TYR HA H 4.808 0.006 1 969 134 92 TYR HB2 H 3.761 0.006 1 970 134 92 TYR HB3 H 2.792 0.007 1 971 134 92 TYR HD1 H 7.249 0.003 1 972 134 92 TYR HD2 H 7.249 0.003 1 973 134 92 TYR HE1 H 6.808 0.005 1 974 134 92 TYR HE2 H 6.808 0.005 1 975 134 92 TYR C C 175.020 0.000 1 976 134 92 TYR CA C 56.258 0.047 1 977 134 92 TYR CB C 40.678 0.065 1 978 134 92 TYR CD1 C 133.869 0.030 1 979 134 92 TYR CD2 C 133.869 0.030 1 980 134 92 TYR CE1 C 117.744 0.027 1 981 134 92 TYR CE2 C 117.744 0.027 1 982 134 92 TYR N N 118.643 0.012 1 983 135 93 ASP H H 9.380 0.001 1 984 135 93 ASP HA H 4.371 0.004 1 985 135 93 ASP HB2 H 2.779 0.011 1 986 135 93 ASP HB3 H 2.677 0.004 1 987 135 93 ASP C C 176.757 0.000 1 988 135 93 ASP CA C 55.475 0.061 1 989 135 93 ASP CB C 42.399 0.033 1 990 135 93 ASP N N 122.151 0.011 1 991 136 94 ALA H H 7.859 0.002 1 992 136 94 ALA HA H 5.335 0.002 1 993 136 94 ALA HB H 0.872 0.002 1 994 136 94 ALA C C 174.410 0.000 1 995 136 94 ALA CA C 50.169 0.096 1 996 136 94 ALA CB C 24.318 0.037 1 997 136 94 ALA N N 119.786 0.008 1 998 137 95 TYR H H 8.976 0.001 1 999 137 95 TYR HA H 5.165 0.005 1 1000 137 95 TYR HB2 H 2.609 0.004 1 1001 137 95 TYR HB3 H 2.293 0.007 1 1002 137 95 TYR HD1 H 6.817 0.016 1 1003 137 95 TYR HD2 H 6.817 0.016 1 1004 137 95 TYR HE1 H 6.769 0.003 1 1005 137 95 TYR HE2 H 6.769 0.003 1 1006 137 95 TYR C C 175.711 0.000 1 1007 137 95 TYR CA C 57.513 0.056 1 1008 137 95 TYR CB C 41.364 0.047 1 1009 137 95 TYR CD1 C 132.515 0.078 1 1010 137 95 TYR CD2 C 132.515 0.078 1 1011 137 95 TYR CE1 C 118.902 0.015 1 1012 137 95 TYR CE2 C 118.902 0.015 1 1013 137 95 TYR N N 114.487 0.007 1 1014 138 96 ILE H H 9.630 0.001 1 1015 138 96 ILE HA H 4.297 0.003 1 1016 138 96 ILE HB H 1.912 0.003 1 1017 138 96 ILE HG12 H 1.417 0.008 1 1018 138 96 ILE HG13 H 1.118 0.004 1 1019 138 96 ILE HG2 H 0.765 0.002 1 1020 138 96 ILE HD1 H 0.748 0.011 1 1021 138 96 ILE C C 174.681 0.000 1 1022 138 96 ILE CA C 60.746 0.036 1 1023 138 96 ILE CB C 37.221 0.045 1 1024 138 96 ILE CG1 C 27.590 0.025 1 1025 138 96 ILE CG2 C 18.292 0.044 1 1026 138 96 ILE CD1 C 13.085 0.037 1 1027 138 96 ILE N N 123.275 0.034 1 1028 139 97 VAL H H 9.673 0.001 1 1029 139 97 VAL HA H 4.580 0.002 1 1030 139 97 VAL HB H 2.195 0.002 1 1031 139 97 VAL HG1 H 0.888 0.003 1 1032 139 97 VAL C C 175.965 0.000 1 1033 139 97 VAL CA C 61.253 0.041 1 1034 139 97 VAL CB C 33.662 0.050 1 1035 139 97 VAL CG1 C 23.191 0.000 1 1036 139 97 VAL N N 132.853 0.016 1 1037 140 98 GLU H H 8.452 0.001 1 1038 140 98 GLU HA H 4.928 0.001 1 1039 140 98 GLU HB2 H 2.140 0.010 1 1040 140 98 GLU HB3 H 1.673 0.005 1 1041 140 98 GLU HG3 H 2.187 0.002 1 1042 140 98 GLU C C 173.566 0.000 1 1043 140 98 GLU CA C 53.745 0.070 1 1044 140 98 GLU CB C 31.860 0.014 1 1045 140 98 GLU CG C 36.023 0.000 1 1046 140 98 GLU N N 126.625 0.020 1 1047 141 99 ALA H H 9.462 0.001 1 1048 141 99 ALA HA H 4.590 0.005 1 1049 141 99 ALA HB H 1.344 0.004 1 1050 141 99 ALA C C 175.282 0.000 1 1051 141 99 ALA CA C 51.156 0.044 1 1052 141 99 ALA CB C 22.511 0.021 1 1053 141 99 ALA N N 130.065 0.011 1 1054 142 100 ASN H H 8.535 0.000 1 1055 142 100 ASN HA H 4.332 0.006 1 1056 142 100 ASN HB2 H 2.888 0.007 1 1057 142 100 ASN HB3 H 2.697 0.004 1 1058 142 100 ASN C C 176.754 0.000 1 1059 142 100 ASN CA C 56.219 0.050 1 1060 142 100 ASN CB C 38.148 0.039 1 1061 142 100 ASN N N 117.650 0.009 1 1062 143 101 ALA H H 8.014 0.001 1 1063 143 101 ALA HA H 4.765 0.002 1 1064 143 101 ALA HB H 1.405 0.004 1 1065 143 101 ALA C C 175.217 0.000 1 1066 143 101 ALA CA C 50.003 0.064 1 1067 143 101 ALA CB C 20.014 0.065 1 1068 143 101 ALA N N 119.144 0.006 1 1069 144 102 PRO HA H 4.465 0.008 1 1070 144 102 PRO HB2 H 2.396 0.003 1 1071 144 102 PRO HB3 H 1.967 0.002 1 1072 144 102 PRO HG2 H 2.156 0.002 1 1073 144 102 PRO HG3 H 1.820 0.005 1 1074 144 102 PRO HD2 H 3.827 0.005 1 1075 144 102 PRO HD3 H 3.681 0.003 1 1076 144 102 PRO CA C 65.545 0.036 1 1077 144 102 PRO CB C 32.319 0.030 1 1078 144 102 PRO CG C 27.562 0.033 1 1079 144 102 PRO CD C 50.562 0.014 1 1080 145 103 ASN H H 8.441 0.002 1 1081 145 103 ASN HA H 4.528 0.003 1 1082 145 103 ASN HB2 H 2.794 0.002 1 1083 145 103 ASN C C 179.107 0.000 1 1084 145 103 ASN CA C 55.349 0.137 1 1085 145 103 ASN CB C 37.759 0.072 1 1086 145 103 ASN N N 112.378 0.030 1 1087 146 104 ASP H H 7.934 0.001 1 1088 146 104 ASP HA H 4.754 0.005 1 1089 146 104 ASP HB2 H 2.927 0.008 1 1090 146 104 ASP HB3 H 2.933 0.001 1 1091 146 104 ASP C C 175.694 0.000 1 1092 146 104 ASP CA C 55.757 0.064 1 1093 146 104 ASP CB C 42.880 0.016 1 1094 146 104 ASP N N 117.062 0.009 1 1095 147 105 VAL H H 7.344 0.001 1 1096 147 105 VAL HA H 3.261 0.004 1 1097 147 105 VAL HB H 2.170 0.006 1 1098 147 105 VAL HG1 H 1.030 0.006 1 1099 147 105 VAL HG2 H 0.894 0.004 1 1100 147 105 VAL C C 176.978 0.000 1 1101 147 105 VAL CA C 67.961 0.052 1 1102 147 105 VAL CB C 31.599 0.033 1 1103 147 105 VAL CG1 C 23.960 0.036 1 1104 147 105 VAL CG2 C 20.804 0.024 1 1105 147 105 VAL N N 119.379 0.009 1 1106 148 106 LYS H H 8.188 0.001 1 1107 148 106 LYS HA H 4.060 0.006 1 1108 148 106 LYS HB2 H 1.910 0.001 1 1109 148 106 LYS HB3 H 1.852 0.001 1 1110 148 106 LYS HD3 H 1.694 0.001 1 1111 148 106 LYS HE3 H 2.990 0.003 1 1112 148 106 LYS C C 176.693 0.000 1 1113 148 106 LYS CA C 59.269 0.031 1 1114 148 106 LYS CB C 31.825 0.012 1 1115 148 106 LYS CG C 24.775 0.000 1 1116 148 106 LYS CD C 28.729 0.121 1 1117 148 106 LYS CE C 42.095 0.000 1 1118 148 106 LYS N N 116.838 0.013 1 1119 149 107 THR H H 7.388 0.001 1 1120 149 107 THR HA H 3.982 0.004 1 1121 149 107 THR HB H 4.291 0.003 1 1122 149 107 THR HG2 H 1.278 0.002 1 1123 149 107 THR C C 178.836 0.000 1 1124 149 107 THR CA C 65.661 0.054 1 1125 149 107 THR CB C 68.728 0.031 1 1126 149 107 THR CG2 C 22.370 0.019 1 1127 149 107 THR N N 115.755 0.006 1 1128 150 108 ILE H H 7.978 0.002 1 1129 150 108 ILE HA H 3.612 0.004 1 1130 150 108 ILE HB H 1.677 0.011 1 1131 150 108 ILE HG12 H 0.873 0.002 1 1132 150 108 ILE HG2 H 0.646 0.011 1 1133 150 108 ILE HD1 H 0.699 0.003 1 1134 150 108 ILE C C 175.684 0.000 1 1135 150 108 ILE CA C 65.539 0.040 1 1136 150 108 ILE CB C 38.695 0.029 1 1137 150 108 ILE CG1 C 29.112 0.042 1 1138 150 108 ILE CG2 C 16.511 0.014 1 1139 150 108 ILE CD1 C 15.198 0.056 1 1140 150 108 ILE N N 121.901 0.011 1 1141 151 109 ALA H H 8.496 0.002 1 1142 151 109 ALA HA H 3.821 0.004 1 1143 151 109 ALA HB H 1.415 0.008 1 1144 151 109 ALA C C 177.659 0.000 1 1145 151 109 ALA CA C 55.687 0.057 1 1146 151 109 ALA CB C 18.203 0.075 1 1147 151 109 ALA N N 119.389 0.058 1 1148 152 110 GLU H H 7.672 0.001 1 1149 152 110 GLU HA H 3.967 0.000 1 1150 152 110 GLU HB2 H 2.112 0.004 1 1151 152 110 GLU HG2 H 2.374 0.005 1 1152 152 110 GLU C C 179.081 0.000 1 1153 152 110 GLU CA C 58.944 0.029 1 1154 152 110 GLU CB C 29.671 0.016 1 1155 152 110 GLU CG C 36.201 0.000 1 1156 152 110 GLU N N 115.509 0.003 1 1157 153 111 ASP H H 8.442 0.001 1 1158 153 111 ASP HA H 4.420 0.007 1 1159 153 111 ASP HB2 H 2.709 0.005 1 1160 153 111 ASP HB3 H 2.486 0.004 1 1161 153 111 ASP C C 179.475 0.000 1 1162 153 111 ASP CA C 57.033 0.101 1 1163 153 111 ASP CB C 39.860 0.054 1 1164 153 111 ASP N N 119.896 0.017 1 1165 154 112 ALA H H 9.344 0.001 1 1166 154 112 ALA HA H 3.976 0.009 1 1167 154 112 ALA HB H 1.324 0.006 1 1168 154 112 ALA C C 180.419 0.000 1 1169 154 112 ALA CA C 54.305 0.035 1 1170 154 112 ALA CB C 18.275 0.060 1 1171 154 112 ALA N N 123.719 0.007 1 1172 155 113 LYS H H 7.199 0.001 1 1173 155 113 LYS HA H 3.852 0.003 1 1174 155 113 LYS HB2 H 1.947 0.001 1 1175 155 113 LYS HB3 H 1.860 0.001 1 1176 155 113 LYS HG2 H 1.786 0.003 1 1177 155 113 LYS HG3 H 1.469 0.002 1 1178 155 113 LYS HD3 H 1.737 0.004 1 1179 155 113 LYS HE2 H 3.060 0.003 1 1180 155 113 LYS HE3 H 2.880 0.002 1 1181 155 113 LYS C C 178.383 0.000 1 1182 155 113 LYS CA C 58.251 0.062 1 1183 155 113 LYS CB C 32.939 0.017 1 1184 155 113 LYS CG C 26.224 0.038 1 1185 155 113 LYS CD C 29.634 0.064 1 1186 155 113 LYS CE C 42.054 0.039 1 1187 155 113 LYS N N 112.979 0.008 1 1188 156 114 LYS H H 7.124 0.002 1 1189 156 114 LYS HA H 4.263 0.006 1 1190 156 114 LYS HB3 H 2.096 0.006 1 1191 156 114 LYS HG3 H 1.445 0.002 1 1192 156 114 LYS HE3 H 3.027 0.002 1 1193 156 114 LYS C C 177.389 0.000 1 1194 156 114 LYS CA C 56.157 0.057 1 1195 156 114 LYS CB C 32.933 0.029 1 1196 156 114 LYS CG C 25.128 0.072 1 1197 156 114 LYS CD C 29.488 0.000 1 1198 156 114 LYS CE C 42.034 0.136 1 1199 156 114 LYS N N 114.964 0.006 1 1200 157 115 ILE H H 7.354 0.001 1 1201 157 115 ILE HA H 3.830 0.007 1 1202 157 115 ILE HB H 2.010 0.006 1 1203 157 115 ILE HG12 H 1.803 0.005 1 1204 157 115 ILE HG13 H 1.801 0.007 1 1205 157 115 ILE HG2 H 0.966 0.008 1 1206 157 115 ILE HD1 H 0.783 0.012 1 1207 157 115 ILE C C 176.604 0.000 1 1208 157 115 ILE CA C 61.757 0.019 1 1209 157 115 ILE CB C 37.638 0.074 1 1210 157 115 ILE CG1 C 27.447 0.082 1 1211 157 115 ILE CG2 C 17.838 0.073 1 1212 157 115 ILE CD1 C 14.551 0.026 1 1213 157 115 ILE N N 122.312 0.007 1 1214 158 116 GLU H H 8.796 0.001 1 1215 158 116 GLU HA H 4.080 0.001 1 1216 158 116 GLU HB2 H 2.046 0.000 1 1217 158 116 GLU HB3 H 1.963 0.004 1 1218 158 116 GLU HG3 H 2.289 0.000 1 1219 158 116 GLU C C 176.574 0.000 1 1220 158 116 GLU CA C 58.415 0.060 1 1221 158 116 GLU CB C 29.253 0.031 1 1222 158 116 GLU CG C 36.035 0.000 1 1223 158 116 GLU N N 130.858 0.011 1 1224 159 117 GLY H H 8.663 0.001 1 1225 159 117 GLY HA2 H 4.461 0.004 1 1226 159 117 GLY HA3 H 3.518 0.003 1 1227 159 117 GLY C C 176.289 0.000 1 1228 159 117 GLY CA C 45.050 0.043 1 1229 159 117 GLY N N 112.831 0.013 1 1230 160 118 VAL H H 7.620 0.001 1 1231 160 118 VAL HA H 4.228 0.006 1 1232 160 118 VAL HB H 2.289 0.009 1 1233 160 118 VAL HG1 H 0.855 0.001 1 1234 160 118 VAL HG2 H 0.853 0.003 1 1235 160 118 VAL C C 173.145 0.000 1 1236 160 118 VAL CA C 63.400 0.064 1 1237 160 118 VAL CB C 32.602 0.048 1 1238 160 118 VAL CG1 C 23.853 0.000 1 1239 160 118 VAL CG2 C 21.341 0.000 1 1240 160 118 VAL N N 121.103 0.011 1 1241 161 119 SER H H 9.447 0.004 1 1242 161 119 SER HA H 4.464 0.008 1 1243 161 119 SER HB2 H 3.541 0.003 1 1244 161 119 SER HB3 H 3.387 0.005 1 1245 161 119 SER C C 176.980 0.000 1 1246 161 119 SER CA C 58.646 0.041 1 1247 161 119 SER CB C 64.157 0.033 1 1248 161 119 SER N N 123.406 0.017 1 1249 162 120 GLU H H 7.475 0.002 1 1250 162 120 GLU HA H 4.630 0.004 1 1251 162 120 GLU HB2 H 2.013 0.001 1 1252 162 120 GLU HB3 H 1.910 0.001 1 1253 162 120 GLU HG2 H 2.100 0.002 1 1254 162 120 GLU HG3 H 2.100 0.002 1 1255 162 120 GLU C C 174.481 0.000 1 1256 162 120 GLU CA C 55.329 0.078 1 1257 162 120 GLU CB C 33.166 0.034 1 1258 162 120 GLU CG C 36.133 0.076 1 1259 162 120 GLU N N 118.915 0.017 1 1260 163 121 VAL H H 8.917 0.001 1 1261 163 121 VAL HA H 5.125 0.005 1 1262 163 121 VAL HB H 1.851 0.004 1 1263 163 121 VAL HG1 H 0.912 0.006 1 1264 163 121 VAL HG2 H 0.909 0.006 1 1265 163 121 VAL C C 173.024 0.000 1 1266 163 121 VAL CA C 60.692 0.057 1 1267 163 121 VAL CB C 35.033 0.027 1 1268 163 121 VAL CG1 C 21.974 0.079 1 1269 163 121 VAL CG2 C 21.952 0.018 1 1270 163 121 VAL N N 121.819 0.007 1 1271 164 122 GLN H H 9.375 0.001 1 1272 164 122 GLN HA H 4.836 0.004 1 1273 164 122 GLN HB2 H 2.276 0.001 1 1274 164 122 GLN HB3 H 2.037 0.001 1 1275 164 122 GLN HG2 H 2.453 0.002 1 1276 164 122 GLN HG3 H 2.450 0.009 1 1277 164 122 GLN C C 175.224 0.000 1 1278 164 122 GLN CA C 54.571 0.109 1 1279 164 122 GLN CB C 32.151 0.037 1 1280 164 122 GLN CG C 33.642 0.037 1 1281 164 122 GLN N N 126.355 0.009 1 1282 165 123 ASP H H 8.723 0.001 1 1283 165 123 ASP HA H 4.841 0.006 1 1284 165 123 ASP HB2 H 2.799 0.004 1 1285 165 123 ASP HB3 H 2.420 0.004 1 1286 165 123 ASP C C 174.554 0.000 1 1287 165 123 ASP CA C 53.287 0.099 1 1288 165 123 ASP CB C 42.260 0.035 1 1289 165 123 ASP N N 123.606 0.008 1 1290 166 124 GLY H H 8.455 0.001 1 1291 166 124 GLY HA2 H 4.008 0.003 1 1292 166 124 GLY HA3 H 4.003 0.006 1 1293 166 124 GLY C C 175.873 0.000 1 1294 166 124 GLY CA C 45.737 0.090 1 1295 166 124 GLY N N 108.550 0.008 1 1296 167 125 GLY H H 8.508 0.000 1 1297 167 125 GLY HA2 H 3.921 0.000 1 1298 167 125 GLY HA3 H 3.921 0.000 1 1299 167 125 GLY C C 174.834 0.000 1 1300 167 125 GLY CA C 45.335 0.041 1 1301 167 125 GLY N N 109.352 0.011 1 1302 168 126 ALA H H 7.826 0.001 1 1303 168 126 ALA HA H 4.126 0.001 1 1304 168 126 ALA HB H 1.332 0.001 1 1305 168 126 ALA C C 173.040 0.000 1 1306 168 126 ALA CA C 53.763 0.060 1 1307 168 126 ALA CB C 20.117 0.113 1 1308 168 126 ALA N N 128.887 0.004 1 stop_ save_