data_18216 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of an acyl-carrier protein from Rickettsia prowazekii.(Seattle Structural Genomics Center for Infectious Disease (SSGCID)) ; _BMRB_accession_number 18216 _BMRB_flat_file_name bmr18216.str _Entry_type original _Submission_date 2012-01-25 _Accession_date 2012-01-25 _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 Barnwal 'Ravi P' . . 2 Gonen Shane . . 3 Varani Gabriele . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 405 "13C chemical shifts" 350 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-12 update BMRB 'update entry citation' 2012-02-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of an acyl-carrier protein from Borrelia burgdorferi.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21904063 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barnwal Ravi P. . 2 'Van Voorhis' Wesley C. . 3 Varani G. . . stop_ _Journal_abbreviation 'Acta Crystallogr. Sect. F Struct. Biol. Cryst. Commun.' _Journal_name_full 'Acta crystallographica. Section F, Structural biology and crystallization communications' _Journal_volume 67 _Journal_issue 'Pt 9' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1137 _Page_last 1140 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'acyl-carrier protein from Rickettsia prowazekii' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'acyl-carrier protein from Rickettsia prowazekii' $acyl_carrier_protein 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_acyl_carrier_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common acyl_carrier_protein _Molecular_mass 9250.662 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; MSTTDKIEQKVIEMVAEKLN KDKAIITTDSRFIEDLKADS LDTVELMMAIEVEYGIDIPD DEATKIKTVSDVIKYIKERQ S ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 THR 4 THR 5 ASP 6 LYS 7 ILE 8 GLU 9 GLN 10 LYS 11 VAL 12 ILE 13 GLU 14 MET 15 VAL 16 ALA 17 GLU 18 LYS 19 LEU 20 ASN 21 LYS 22 ASP 23 LYS 24 ALA 25 ILE 26 ILE 27 THR 28 THR 29 ASP 30 SER 31 ARG 32 PHE 33 ILE 34 GLU 35 ASP 36 LEU 37 LYS 38 ALA 39 ASP 40 SER 41 LEU 42 ASP 43 THR 44 VAL 45 GLU 46 LEU 47 MET 48 MET 49 ALA 50 ILE 51 GLU 52 VAL 53 GLU 54 TYR 55 GLY 56 ILE 57 ASP 58 ILE 59 PRO 60 ASP 61 ASP 62 GLU 63 ALA 64 THR 65 LYS 66 ILE 67 LYS 68 THR 69 VAL 70 SER 71 ASP 72 VAL 73 ILE 74 LYS 75 TYR 76 ILE 77 LYS 78 GLU 79 ARG 80 GLN 81 SER 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 2LOL "Nmr Structure Of An Acyl-Carrier Protein From Rickettsia Prowazekii, Seattle Structural Genomics Center For Infectious Disease " 100.00 81 100.00 100.00 1.51e-46 DBJ BAK97067 "acyl carrier protein [Rickettsia japonica YH]" 100.00 86 98.77 100.00 4.79e-46 EMBL CAA15191 "ACYL CARRIER PROTEIN (acpP) [Rickettsia prowazekii str. Madrid E]" 100.00 86 100.00 100.00 1.69e-46 EMBL CDI28789 "Acyl carrier protein [Rickettsia monacensis IrR/Munich]" 100.00 81 98.77 100.00 4.59e-46 EMBL CEO16541 "Acyl carrier protein [Rickettsia monacensis]" 100.00 81 98.77 100.00 4.59e-46 GB AAL03723 "acyl carrier protein [Rickettsia conorii str. Malish 7]" 100.00 86 98.77 100.00 4.79e-46 GB AAU04206 "acyl carrier protein [Rickettsia typhi str. Wilmington]" 100.00 81 100.00 100.00 1.51e-46 GB AAY62074 "Acyl carrier protein [Rickettsia felis URRWXCal2]" 100.00 86 98.77 100.00 4.79e-46 GB ABV73896 "acyl carrier protein [Rickettsia canadensis str. McKiel]" 100.00 86 97.53 100.00 1.47e-45 GB ABV76754 "acyl carrier protein [Rickettsia rickettsii str. 'Sheila Smith']" 100.00 81 97.53 100.00 1.20e-45 REF NP_221115 "acyl carrier protein [Rickettsia prowazekii str. Madrid E]" 100.00 81 100.00 100.00 1.51e-46 REF WP_001911850 "acyl carrier protein [Vibrio cholerae]" 95.06 92 97.40 100.00 2.80e-42 REF WP_004997429 "MULTISPECIES: acyl carrier protein [spotted fever group]" 100.00 81 98.77 100.00 4.59e-46 REF WP_010886364 "MULTISPECIES: acyl carrier protein [typhus group]" 100.00 81 100.00 100.00 1.51e-46 REF WP_012151302 "MULTISPECIES: acyl carrier protein [Rickettsia]" 100.00 81 97.53 100.00 1.20e-45 SP A8EZW3 "RecName: Full=Acyl carrier protein; Short=ACP" 100.00 86 97.53 100.00 1.47e-45 SP A8F2Q2 "RecName: Full=Acyl carrier protein; Short=ACP" 100.00 86 98.77 100.00 4.79e-46 SP B0BV67 "RecName: Full=Acyl carrier protein; Short=ACP" 100.00 86 97.53 100.00 1.47e-45 SP C3PLP2 "RecName: Full=Acyl carrier protein; Short=ACP" 100.00 86 98.77 100.00 4.79e-46 SP Q4UK61 "RecName: Full=Acyl carrier protein; Short=ACP" 100.00 86 98.77 100.00 4.79e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $acyl_carrier_protein 'Rickettsia prowazekii' 782 Bacteria . Rickettsia prowazekii 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 $acyl_carrier_protein 'recombinant technology' . Escherichia coli . pET28-AVA 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 _Isotopic_labeling $acyl_carrier_protein 1.7 mM '[U-98% 13C; U-98% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_spectrometer_2 _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_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'acyl-carrier protein from Rickettsia prowazekii' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 4 4 THR HA H 4.199 0.015 1 2 4 4 THR HB H 4.170 0.020 1 3 4 4 THR HG2 H 1.166 0.05 1 4 4 4 THR C C 172.396 0.15 1 5 4 4 THR CA C 62.877 0.073 1 6 4 4 THR CB C 69.501 0.028 1 7 4 4 THR CG2 C 21.669 0.15 1 8 5 5 ASP H H 8.457 0.009 1 9 5 5 ASP HA H 4.560 0.018 1 10 5 5 ASP HB2 H 2.814 0.05 2 11 5 5 ASP HB3 H 2.762 0.019 2 12 5 5 ASP C C 174.716 0.15 1 13 5 5 ASP CA C 54.733 0.047 1 14 5 5 ASP CB C 41.451 0.052 1 15 5 5 ASP N N 123.982 0.069 1 16 6 6 LYS H H 8.421 0.007 1 17 6 6 LYS HA H 4.141 0.015 1 18 6 6 LYS HB2 H 1.954 0.05 2 19 6 6 LYS HB3 H 1.908 0.006 2 20 6 6 LYS HG3 H 1.518 0.007 2 21 6 6 LYS HD3 H 1.723 0.05 2 22 6 6 LYS HE3 H 3.049 0.05 2 23 6 6 LYS C C 177.076 0.15 1 24 6 6 LYS CA C 58.725 0.041 1 25 6 6 LYS CB C 32.481 0.076 1 26 6 6 LYS CG C 25.280 0.15 1 27 6 6 LYS CD C 29.113 0.15 1 28 6 6 LYS CE C 42.267 0.066 1 29 6 6 LYS N N 122.949 0.040 1 30 7 7 ILE H H 8.055 0.006 1 31 7 7 ILE HA H 4.036 0.015 1 32 7 7 ILE HB H 1.882 0.011 1 33 7 7 ILE HG13 H 1.704 0.014 2 34 7 7 ILE HG2 H 0.804 0.011 1 35 7 7 ILE HD1 H 0.809 0.012 1 36 7 7 ILE C C 174.780 0.15 1 37 7 7 ILE CA C 64.418 0.105 1 38 7 7 ILE CB C 37.541 0.088 1 39 7 7 ILE CG1 C 28.674 0.005 1 40 7 7 ILE CG2 C 18.163 0.071 1 41 7 7 ILE CD1 C 13.209 0.048 1 42 7 7 ILE N N 121.024 0.056 1 43 8 8 GLU H H 8.178 0.006 1 44 8 8 GLU HA H 3.620 0.018 1 45 8 8 GLU HB3 H 2.071 0.004 2 46 8 8 GLU HG3 H 2.433 0.014 2 47 8 8 GLU C C 175.403 0.15 1 48 8 8 GLU CA C 60.226 0.055 1 49 8 8 GLU CB C 29.793 0.068 1 50 8 8 GLU CG C 36.916 0.15 1 51 8 8 GLU N N 119.901 0.061 1 52 9 9 GLN H H 7.923 0.005 1 53 9 9 GLN HA H 3.887 0.015 1 54 9 9 GLN HB3 H 2.049 0.013 2 55 9 9 GLN HG3 H 2.440 0.015 2 56 9 9 GLN HE21 H 7.670 0.006 2 57 9 9 GLN HE22 H 6.857 0.007 2 58 9 9 GLN C C 176.383 0.15 1 59 9 9 GLN CA C 59.031 0.094 1 60 9 9 GLN CB C 28.829 0.087 1 61 9 9 GLN CG C 33.966 0.103 1 62 9 9 GLN CD C 178.124 0.15 1 63 9 9 GLN N N 114.019 0.049 1 64 9 9 GLN NE2 N 112.546 0.029 1 65 10 10 LYS H H 7.783 0.007 1 66 10 10 LYS HA H 4.182 0.021 1 67 10 10 LYS HB2 H 2.262 0.008 2 68 10 10 LYS HB3 H 1.899 0.015 2 69 10 10 LYS HG3 H 1.559 0.014 2 70 10 10 LYS HD3 H 1.817 0.007 2 71 10 10 LYS HE3 H 2.836 0.05 2 72 10 10 LYS C C 176.671 0.15 1 73 10 10 LYS CA C 58.067 0.042 1 74 10 10 LYS CB C 31.522 0.039 1 75 10 10 LYS CG C 24.375 0.062 1 76 10 10 LYS CD C 27.514 0.15 1 77 10 10 LYS CE C 41.474 0.15 1 78 10 10 LYS N N 119.999 0.060 1 79 11 11 VAL H H 8.928 0.011 1 80 11 11 VAL HA H 3.602 0.008 1 81 11 11 VAL HB H 2.049 0.012 1 82 11 11 VAL HG1 H 0.979 0.014 1 83 11 11 VAL HG2 H 0.873 0.007 1 84 11 11 VAL C C 176.092 0.15 1 85 11 11 VAL CA C 67.715 0.026 1 86 11 11 VAL CB C 30.791 0.010 1 87 11 11 VAL CG1 C 21.571 0.001 2 88 11 11 VAL CG2 C 20.830 0.15 2 89 11 11 VAL N N 119.291 0.027 1 90 12 12 ILE H H 8.255 0.005 1 91 12 12 ILE HA H 3.413 0.009 1 92 12 12 ILE HB H 1.909 0.031 1 93 12 12 ILE HG13 H 1.805 0.002 2 94 12 12 ILE HG2 H 0.869 0.003 1 95 12 12 ILE HD1 H 0.793 0.017 1 96 12 12 ILE C C 175.417 0.15 1 97 12 12 ILE CA C 68.032 0.020 1 98 12 12 ILE CB C 37.135 0.012 1 99 12 12 ILE CG1 C 30.771 0.002 1 100 12 12 ILE CG2 C 18.221 0.15 1 101 12 12 ILE CD1 C 16.121 0.003 1 102 12 12 ILE N N 119.163 0.032 1 103 13 13 GLU H H 7.821 0.008 1 104 13 13 GLU HA H 3.868 0.011 1 105 13 13 GLU HB2 H 2.325 0.005 2 106 13 13 GLU HB3 H 2.215 0.021 2 107 13 13 GLU HG2 H 2.523 0.009 2 108 13 13 GLU HG3 H 2.501 0.017 2 109 13 13 GLU C C 177.514 0.15 1 110 13 13 GLU CA C 60.145 0.067 1 111 13 13 GLU CB C 29.487 0.085 1 112 13 13 GLU CG C 37.017 0.037 1 113 13 13 GLU N N 118.515 0.033 1 114 14 14 MET H H 8.610 0.011 1 115 14 14 MET HA H 4.168 0.006 1 116 14 14 MET HB2 H 2.265 0.009 2 117 14 14 MET HB3 H 2.098 0.002 2 118 14 14 MET HG2 H 2.450 0.013 2 119 14 14 MET HG3 H 2.919 0.011 2 120 14 14 MET HE H 1.996 0.004 1 121 14 14 MET C C 176.631 0.15 1 122 14 14 MET CA C 59.409 0.038 1 123 14 14 MET CB C 33.931 0.067 1 124 14 14 MET CG C 32.799 0.003 1 125 14 14 MET CE C 17.289 0.030 1 126 14 14 MET N N 120.174 0.025 1 127 15 15 VAL H H 8.975 0.013 1 128 15 15 VAL HA H 3.441 0.012 1 129 15 15 VAL HB H 2.308 0.013 1 130 15 15 VAL HG1 H 0.873 0.002 1 131 15 15 VAL HG2 H 1.191 0.012 1 132 15 15 VAL C C 175.086 0.15 1 133 15 15 VAL CA C 67.096 0.075 1 134 15 15 VAL CB C 31.481 0.071 1 135 15 15 VAL CG1 C 23.278 0.15 2 136 15 15 VAL CG2 C 23.940 0.001 2 137 15 15 VAL N N 120.579 0.037 1 138 16 16 ALA H H 8.387 0.005 1 139 16 16 ALA HA H 3.778 0.009 1 140 16 16 ALA HB H 1.526 0.009 1 141 16 16 ALA C C 178.027 0.15 1 142 16 16 ALA CA C 55.944 0.059 1 143 16 16 ALA CB C 18.234 0.082 1 144 16 16 ALA N N 121.102 0.042 1 145 17 17 GLU H H 8.043 0.008 1 146 17 17 GLU HA H 4.102 0.016 1 147 17 17 GLU HB2 H 2.167 0.019 2 148 17 17 GLU HG3 H 2.404 0.012 2 149 17 17 GLU C C 177.810 0.15 1 150 17 17 GLU CA C 59.241 0.076 1 151 17 17 GLU CB C 30.175 0.047 1 152 17 17 GLU CG C 36.583 0.088 1 153 17 17 GLU N N 115.683 0.033 1 154 18 18 LYS H H 8.669 0.018 1 155 18 18 LYS HA H 4.186 0.015 1 156 18 18 LYS HB2 H 1.784 0.012 2 157 18 18 LYS HB3 H 1.945 0.023 2 158 18 18 LYS HG3 H 1.285 0.019 2 159 18 18 LYS HD3 H 1.734 0.05 2 160 18 18 LYS C C 175.949 0.15 1 161 18 18 LYS CA C 57.029 0.021 1 162 18 18 LYS CB C 31.479 0.043 1 163 18 18 LYS CG C 24.288 0.15 1 164 18 18 LYS CD C 27.634 0.15 1 165 18 18 LYS CE C 42.364 0.15 1 166 18 18 LYS N N 116.582 0.072 1 167 19 19 LEU H H 8.226 0.004 1 168 19 19 LEU HA H 4.491 0.014 1 169 19 19 LEU HB2 H 1.878 0.05 2 170 19 19 LEU HB3 H 1.694 0.015 2 171 19 19 LEU HG H 0.816 0.010 1 172 19 19 LEU HD1 H 0.743 0.014 1 173 19 19 LEU HD2 H 0.739 0.009 1 174 19 19 LEU C C 174.261 0.15 1 175 19 19 LEU CA C 54.230 0.094 1 176 19 19 LEU CB C 40.477 0.059 1 177 19 19 LEU CG C 26.862 0.073 1 178 19 19 LEU CD1 C 22.610 0.001 2 179 19 19 LEU CD2 C 23.289 0.101 2 180 19 19 LEU N N 113.633 0.034 1 181 20 20 ASN H H 7.616 0.006 1 182 20 20 ASN HA H 4.416 0.012 1 183 20 20 ASN HB2 H 2.698 0.015 2 184 20 20 ASN HB3 H 3.134 0.010 2 185 20 20 ASN HD21 H 7.552 0.004 2 186 20 20 ASN HD22 H 6.819 0.004 2 187 20 20 ASN C C 172.278 0.15 1 188 20 20 ASN CA C 54.058 0.087 1 189 20 20 ASN CB C 36.788 0.084 1 190 20 20 ASN CG C 176.332 0.15 1 191 20 20 ASN N N 117.866 0.050 1 192 20 20 ASN ND2 N 112.448 0.076 1 193 21 21 LYS H H 8.473 0.004 1 194 21 21 LYS HA H 4.717 0.010 1 195 21 21 LYS HB2 H 1.360 0.014 2 196 21 21 LYS HB3 H 1.674 0.011 2 197 21 21 LYS HG3 H 1.331 0.001 2 198 21 21 LYS HD2 H 1.464 0.05 2 199 21 21 LYS HD3 H 1.589 0.05 2 200 21 21 LYS HE3 H 3.070 0.05 2 201 21 21 LYS C C 173.009 0.15 1 202 21 21 LYS CA C 52.589 0.074 1 203 21 21 LYS CB C 36.114 0.051 1 204 21 21 LYS CG C 24.275 0.15 1 205 21 21 LYS CD C 28.052 0.15 1 206 21 21 LYS CE C 42.497 0.15 1 207 21 21 LYS N N 117.035 0.037 1 208 22 22 ASP H H 8.261 0.011 1 209 22 22 ASP HA H 4.422 0.006 1 210 22 22 ASP HB3 H 2.687 0.020 2 211 22 22 ASP C C 175.257 0.15 1 212 22 22 ASP CA C 54.220 0.089 1 213 22 22 ASP CB C 41.895 0.015 1 214 22 22 ASP N N 120.954 0.050 1 215 23 23 LYS H H 8.697 0.012 1 216 23 23 LYS HA H 3.742 0.007 1 217 23 23 LYS HB3 H 1.751 0.012 2 218 23 23 LYS HG3 H 1.407 0.004 2 219 23 23 LYS HD3 H 1.703 0.010 2 220 23 23 LYS HE3 H 2.975 0.014 2 221 23 23 LYS C C 175.599 0.15 1 222 23 23 LYS CA C 59.607 0.068 1 223 23 23 LYS CB C 32.184 0.092 1 224 23 23 LYS CG C 24.934 0.034 1 225 23 23 LYS CD C 29.477 0.060 1 226 23 23 LYS CE C 41.899 0.005 1 227 23 23 LYS N N 125.865 0.036 1 228 24 24 ALA H H 8.509 0.007 1 229 24 24 ALA HA H 4.110 0.015 1 230 24 24 ALA HB H 1.375 0.015 1 231 24 24 ALA C C 177.449 0.15 1 232 24 24 ALA CA C 54.192 0.104 1 233 24 24 ALA CB C 19.018 0.089 1 234 24 24 ALA N N 118.731 0.045 1 235 25 25 ILE H H 7.562 0.006 1 236 25 25 ILE HA H 4.406 0.010 1 237 25 25 ILE HB H 2.156 0.006 1 238 25 25 ILE HG12 H 1.239 0.05 2 239 25 25 ILE HG13 H 1.532 0.007 2 240 25 25 ILE HG2 H 0.879 0.018 1 241 25 25 ILE HD1 H 0.864 0.002 1 242 25 25 ILE C C 173.524 0.15 1 243 25 25 ILE CA C 60.373 0.074 1 244 25 25 ILE CB C 38.423 0.080 1 245 25 25 ILE CG1 C 26.787 0.083 1 246 25 25 ILE CG2 C 18.358 0.058 1 247 25 25 ILE CD1 C 14.619 0.088 1 248 25 25 ILE N N 110.020 0.043 1 249 26 26 ILE H H 7.377 0.005 1 250 26 26 ILE HA H 3.961 0.007 1 251 26 26 ILE HB H 1.916 0.015 1 252 26 26 ILE HG13 H 0.880 0.007 2 253 26 26 ILE HG2 H 0.853 0.011 1 254 26 26 ILE HD1 H 0.686 0.008 1 255 26 26 ILE C C 172.610 0.15 1 256 26 26 ILE CA C 61.520 0.089 1 257 26 26 ILE CB C 37.367 0.15 1 258 26 26 ILE CG1 C 27.201 0.002 1 259 26 26 ILE CG2 C 19.094 0.047 1 260 26 26 ILE CD1 C 13.832 0.079 1 261 26 26 ILE N N 122.932 0.044 1 262 27 27 THR H H 8.549 0.009 1 263 27 27 THR HA H 4.857 0.013 1 264 27 27 THR HB H 4.548 0.007 1 265 27 27 THR HG2 H 1.089 0.002 1 266 27 27 THR C C 174.186 0.15 1 267 27 27 THR CA C 58.917 0.013 1 268 27 27 THR CB C 72.257 0.075 1 269 27 27 THR CG2 C 21.145 0.073 1 270 27 27 THR N N 116.747 0.048 1 271 28 28 THR H H 8.817 0.007 1 272 28 28 THR HA H 3.743 0.012 1 273 28 28 THR HB H 4.206 0.004 1 274 28 28 THR HG2 H 1.183 0.007 1 275 28 28 THR C C 172.642 0.15 1 276 28 28 THR CA C 65.306 0.060 1 277 28 28 THR CB C 67.621 0.093 1 278 28 28 THR CG2 C 22.432 0.002 1 279 28 28 THR N N 110.578 0.032 1 280 29 29 ASP H H 7.777 0.004 1 281 29 29 ASP HA H 4.719 0.008 1 282 29 29 ASP HB2 H 2.389 0.011 2 283 29 29 ASP HB3 H 2.745 0.009 2 284 29 29 ASP C C 174.246 0.15 1 285 29 29 ASP CA C 54.208 0.085 1 286 29 29 ASP CB C 41.567 0.043 1 287 29 29 ASP N N 117.036 0.050 1 288 30 30 SER H H 7.619 0.002 1 289 30 30 SER HA H 4.063 0.021 1 290 30 30 SER HB2 H 3.517 0.014 2 291 30 30 SER HB3 H 3.881 0.003 2 292 30 30 SER C C 171.138 0.15 1 293 30 30 SER CA C 61.581 0.060 1 294 30 30 SER CB C 63.349 0.111 1 295 30 30 SER N N 117.171 0.074 1 296 31 31 ARG H H 10.379 0.005 1 297 31 31 ARG HA H 4.644 0.005 1 298 31 31 ARG HB2 H 2.174 0.004 2 299 31 31 ARG HB3 H 1.857 0.018 2 300 31 31 ARG HG3 H 1.844 0.010 2 301 31 31 ARG C C 176.660 0.15 1 302 31 31 ARG CA C 54.323 0.063 1 303 31 31 ARG CB C 30.539 0.060 1 304 31 31 ARG CG C 25.810 0.021 1 305 31 31 ARG CD C 42.591 0.15 1 306 31 31 ARG N N 124.648 0.043 1 307 32 32 PHE H H 7.833 0.010 1 308 32 32 PHE HA H 3.964 0.010 1 309 32 32 PHE HB2 H 2.997 0.011 2 310 32 32 PHE HB3 H 3.055 0.05 2 311 32 32 PHE HD1 H 6.960 0.05 3 312 32 32 PHE HD2 H 6.960 0.05 3 313 32 32 PHE HE1 H 6.964 0.05 3 314 32 32 PHE HE2 H 6.964 0.05 3 315 32 32 PHE C C 173.376 0.15 1 316 32 32 PHE CA C 62.578 0.059 1 317 32 32 PHE CB C 38.147 0.040 1 318 32 32 PHE N N 124.068 0.035 1 319 33 33 ILE H H 8.696 0.009 1 320 33 33 ILE HA H 4.044 0.011 1 321 33 33 ILE HB H 1.867 0.008 1 322 33 33 ILE HG13 H 1.242 0.012 2 323 33 33 ILE HG2 H 0.817 0.012 1 324 33 33 ILE HD1 H 0.887 0.008 1 325 33 33 ILE C C 178.005 0.15 1 326 33 33 ILE CA C 64.293 0.044 1 327 33 33 ILE CB C 36.905 0.013 1 328 33 33 ILE CG1 C 27.987 0.042 1 329 33 33 ILE CG2 C 16.492 0.003 1 330 33 33 ILE CD1 C 12.482 0.090 1 331 33 33 ILE N N 116.395 0.042 1 332 34 34 GLU H H 9.408 0.009 1 333 34 34 GLU HA H 3.859 0.016 1 334 34 34 GLU HB2 H 1.859 0.016 2 335 34 34 GLU HB3 H 1.788 0.05 2 336 34 34 GLU HG3 H 2.568 0.013 2 337 34 34 GLU C C 175.723 0.15 1 338 34 34 GLU CA C 62.485 0.040 1 339 34 34 GLU CB C 29.032 0.096 1 340 34 34 GLU CG C 38.530 0.035 1 341 34 34 GLU N N 117.346 0.039 1 342 35 35 ASP H H 7.527 0.005 1 343 35 35 ASP HA H 5.026 0.010 1 344 35 35 ASP HB2 H 2.907 0.014 2 345 35 35 ASP HB3 H 3.104 0.010 2 346 35 35 ASP C C 175.237 0.15 1 347 35 35 ASP CA C 55.996 0.063 1 348 35 35 ASP CB C 41.508 0.063 1 349 35 35 ASP N N 112.053 0.028 1 350 36 36 LEU H H 7.648 0.005 1 351 36 36 LEU HA H 4.274 0.009 1 352 36 36 LEU HB2 H 2.301 0.013 2 353 36 36 LEU HB3 H 1.395 0.017 2 354 36 36 LEU HG H 1.392 0.011 1 355 36 36 LEU HD1 H 0.691 0.007 1 356 36 36 LEU HD2 H 0.626 0.010 1 357 36 36 LEU C C 172.955 0.15 1 358 36 36 LEU CA C 54.739 0.022 1 359 36 36 LEU CB C 40.891 0.097 1 360 36 36 LEU CG C 26.430 0.15 1 361 36 36 LEU CD1 C 22.340 0.15 2 362 36 36 LEU CD2 C 23.069 0.15 2 363 36 36 LEU N N 115.898 0.036 1 364 37 37 LYS H H 7.247 0.009 1 365 37 37 LYS HA H 4.207 0.007 1 366 37 37 LYS HB3 H 1.916 0.024 2 367 37 37 LYS HG3 H 1.278 0.010 2 368 37 37 LYS HD3 H 1.627 0.05 2 369 37 37 LYS HE3 H 3.018 0.05 2 370 37 37 LYS C C 174.539 0.15 1 371 37 37 LYS CA C 55.942 0.034 1 372 37 37 LYS CB C 28.513 0.070 1 373 37 37 LYS CG C 24.519 0.028 1 374 37 37 LYS CE C 42.582 0.15 1 375 37 37 LYS N N 114.307 0.042 1 376 38 38 ALA H H 8.442 0.005 1 377 38 38 ALA HA H 4.392 0.019 1 378 38 38 ALA HB H 1.260 0.011 1 379 38 38 ALA C C 175.605 0.15 1 380 38 38 ALA CA C 52.008 0.051 1 381 38 38 ALA CB C 20.568 0.087 1 382 38 38 ALA N N 121.453 0.038 1 383 39 39 ASP H H 9.038 0.006 1 384 39 39 ASP HA H 4.782 0.011 1 385 39 39 ASP HB2 H 2.884 0.014 2 386 39 39 ASP HB3 H 2.754 0.008 2 387 39 39 ASP C C 175.798 0.15 1 388 39 39 ASP CA C 52.823 0.063 1 389 39 39 ASP CB C 42.613 0.053 1 390 39 39 ASP N N 123.391 0.039 1 391 40 40 SER H H 8.936 0.005 1 392 40 40 SER HA H 4.226 0.002 1 393 40 40 SER HB3 H 4.148 0.014 2 394 40 40 SER C C 174.197 0.15 1 395 40 40 SER CA C 60.234 0.092 1 396 40 40 SER CB C 65.619 0.045 1 397 40 40 SER N N 116.961 0.053 1 398 41 41 LEU H H 8.279 0.005 1 399 41 41 LEU HA H 4.187 0.025 1 400 41 41 LEU HB3 H 1.705 0.018 2 401 41 41 LEU HG H 1.680 0.007 1 402 41 41 LEU HD2 H 0.869 0.008 1 403 41 41 LEU C C 175.316 0.15 1 404 41 41 LEU CA C 57.873 0.063 1 405 41 41 LEU CB C 41.085 0.038 1 406 41 41 LEU CG C 26.802 0.005 1 407 41 41 LEU CD1 C 21.683 0.15 2 408 41 41 LEU CD2 C 23.612 0.003 2 409 41 41 LEU N N 124.152 0.055 1 410 42 42 ASP H H 8.002 0.005 1 411 42 42 ASP HA H 4.415 0.008 1 412 42 42 ASP HB2 H 2.621 0.024 2 413 42 42 ASP HB3 H 2.887 0.010 2 414 42 42 ASP C C 176.858 0.15 1 415 42 42 ASP CA C 57.144 0.15 1 416 42 42 ASP CB C 40.895 0.052 1 417 42 42 ASP N N 120.193 0.069 1 418 43 43 THR H H 7.939 0.006 1 419 43 43 THR HA H 3.554 0.015 1 420 43 43 THR HB H 4.080 0.013 1 421 43 43 THR HG2 H 0.847 0.024 1 422 43 43 THR CA C 66.658 0.063 1 423 43 43 THR CB C 68.423 0.003 1 424 43 43 THR CG2 C 21.895 0.15 1 425 43 43 THR N N 112.919 0.069 1 426 44 44 VAL HA H 3.645 0.013 1 427 44 44 VAL HB H 2.203 0.022 1 428 44 44 VAL HG1 H 0.959 0.002 1 429 44 44 VAL HG2 H 1.015 0.011 1 430 44 44 VAL C C 176.576 0.15 1 431 44 44 VAL CA C 66.873 0.055 1 432 44 44 VAL CB C 31.658 0.055 1 433 44 44 VAL CG1 C 19.489 0.15 2 434 44 44 VAL CG2 C 20.940 0.002 2 435 45 45 GLU H H 7.867 0.003 1 436 45 45 GLU HA H 4.060 0.012 1 437 45 45 GLU HB3 H 2.133 0.013 2 438 45 45 GLU HG2 H 2.203 0.014 2 439 45 45 GLU HG3 H 2.319 0.05 2 440 45 45 GLU C C 178.332 0.15 1 441 45 45 GLU CA C 59.618 0.033 1 442 45 45 GLU CB C 29.229 0.081 1 443 45 45 GLU CG C 36.515 0.060 1 444 45 45 GLU N N 119.120 0.078 1 445 46 46 LEU H H 8.200 0.004 1 446 46 46 LEU HA H 3.997 0.008 1 447 46 46 LEU HB2 H 2.048 0.020 2 448 46 46 LEU HB3 H 2.015 0.002 2 449 46 46 LEU HG H 1.349 0.05 1 450 46 46 LEU HD2 H 0.844 0.05 1 451 46 46 LEU C C 175.472 0.15 1 452 46 46 LEU CA C 58.391 0.052 1 453 46 46 LEU CB C 41.312 0.082 1 454 46 46 LEU CG C 26.297 0.15 1 455 46 46 LEU CD1 C 22.591 0.15 2 456 46 46 LEU CD2 C 23.202 0.005 2 457 46 46 LEU N N 121.527 0.061 1 458 47 47 MET H H 8.330 0.004 1 459 47 47 MET HA H 4.141 0.012 1 460 47 47 MET HB2 H 1.800 0.022 2 461 47 47 MET HB3 H 1.900 0.016 2 462 47 47 MET HG2 H 2.646 0.05 2 463 47 47 MET HG3 H 2.288 0.005 2 464 47 47 MET HE H 2.059 0.010 1 465 47 47 MET C C 177.030 0.15 1 466 47 47 MET CA C 57.924 0.022 1 467 47 47 MET CB C 31.672 0.032 1 468 47 47 MET CG C 30.293 0.013 1 469 47 47 MET CE C 16.885 0.049 1 470 47 47 MET N N 117.675 0.041 1 471 48 48 MET H H 8.148 0.008 1 472 48 48 MET HA H 4.343 0.007 1 473 48 48 MET HB3 H 2.154 0.005 2 474 48 48 MET HG2 H 2.559 0.009 2 475 48 48 MET HG3 H 2.711 0.05 2 476 48 48 MET HE H 2.086 0.002 1 477 48 48 MET C C 176.562 0.15 1 478 48 48 MET CA C 58.942 0.090 1 479 48 48 MET CB C 32.951 0.070 1 480 48 48 MET CG C 31.811 0.003 1 481 48 48 MET CE C 16.837 0.088 1 482 48 48 MET N N 117.614 0.049 1 483 49 49 ALA H H 7.890 0.004 1 484 49 49 ALA HA H 4.220 0.012 1 485 49 49 ALA HB H 1.586 0.011 1 486 49 49 ALA C C 179.111 0.15 1 487 49 49 ALA CA C 54.902 0.064 1 488 49 49 ALA CB C 17.956 0.066 1 489 49 49 ALA N N 121.729 0.048 1 490 50 50 ILE H H 8.428 0.006 1 491 50 50 ILE HA H 3.716 0.010 1 492 50 50 ILE HB H 2.276 0.008 1 493 50 50 ILE HG12 H 1.391 0.009 2 494 50 50 ILE HG13 H 1.270 0.008 2 495 50 50 ILE HG2 H 0.929 0.008 1 496 50 50 ILE HD1 H 0.871 0.004 1 497 50 50 ILE C C 175.507 0.15 1 498 50 50 ILE CA C 64.908 0.062 1 499 50 50 ILE CB C 36.664 0.065 1 500 50 50 ILE CG1 C 28.888 0.092 1 501 50 50 ILE CG2 C 18.173 0.064 1 502 50 50 ILE CD1 C 13.165 0.097 1 503 50 50 ILE N N 122.294 0.088 1 504 51 51 GLU H H 8.281 0.008 1 505 51 51 GLU HA H 4.059 0.014 1 506 51 51 GLU HB2 H 2.175 0.004 2 507 51 51 GLU HB3 H 2.500 0.016 2 508 51 51 GLU HG3 H 2.559 0.05 2 509 51 51 GLU C C 178.398 0.15 1 510 51 51 GLU CA C 60.419 0.050 1 511 51 51 GLU CB C 30.212 0.050 1 512 51 51 GLU CG C 37.421 0.15 1 513 51 51 GLU N N 120.060 0.089 1 514 52 52 VAL H H 7.714 0.011 1 515 52 52 VAL HA H 3.725 0.012 1 516 52 52 VAL HB H 2.096 0.009 1 517 52 52 VAL HG1 H 1.128 0.009 1 518 52 52 VAL HG2 H 0.953 0.017 1 519 52 52 VAL C C 176.701 0.15 1 520 52 52 VAL CA C 65.682 0.033 1 521 52 52 VAL CB C 32.278 0.089 1 522 52 52 VAL CG1 C 22.281 0.15 2 523 52 52 VAL CG2 C 21.215 0.062 2 524 52 52 VAL N N 117.342 0.038 1 525 53 53 GLU H H 8.191 0.007 1 526 53 53 GLU HA H 3.876 0.013 1 527 53 53 GLU HB2 H 2.015 0.018 2 528 53 53 GLU HB3 H 1.604 0.007 2 529 53 53 GLU HG3 H 2.423 0.024 2 530 53 53 GLU C C 175.734 0.15 1 531 53 53 GLU CA C 58.823 0.031 1 532 53 53 GLU CB C 29.817 0.061 1 533 53 53 GLU CG C 34.830 0.15 1 534 53 53 GLU N N 120.657 0.054 1 535 54 54 TYR H H 8.106 0.005 1 536 54 54 TYR HA H 4.483 0.015 1 537 54 54 TYR HB2 H 3.204 0.006 2 538 54 54 TYR HB3 H 2.592 0.014 2 539 54 54 TYR HD1 H 7.249 0.05 3 540 54 54 TYR HD2 H 7.249 0.05 3 541 54 54 TYR HE1 H 6.648 0.05 3 542 54 54 TYR HE2 H 6.648 0.05 3 543 54 54 TYR C C 174.031 0.15 1 544 54 54 TYR CA C 59.478 0.096 1 545 54 54 TYR CB C 39.373 0.066 1 546 54 54 TYR N N 111.170 0.047 1 547 55 55 GLY H H 8.047 0.002 1 548 55 55 GLY HA2 H 4.003 0.012 2 549 55 55 GLY HA3 H 3.918 0.025 2 550 55 55 GLY C C 172.863 0.15 1 551 55 55 GLY CA C 47.593 0.023 1 552 55 55 GLY N N 112.483 0.045 1 553 56 56 ILE H H 7.491 0.009 1 554 56 56 ILE HA H 4.692 0.007 1 555 56 56 ILE HB H 1.830 0.003 1 556 56 56 ILE HG13 H 1.366 0.004 2 557 56 56 ILE HG2 H 0.937 0.014 1 558 56 56 ILE HD1 H 0.820 0.007 1 559 56 56 ILE C C 171.179 0.15 1 560 56 56 ILE CA C 58.776 0.114 1 561 56 56 ILE CB C 42.063 0.059 1 562 56 56 ILE CG1 C 25.299 0.001 1 563 56 56 ILE CG2 C 17.798 0.054 1 564 56 56 ILE CD1 C 14.759 0.050 1 565 56 56 ILE N N 112.002 0.016 1 566 57 57 ASP H H 8.314 0.009 1 567 57 57 ASP HA H 4.940 0.010 1 568 57 57 ASP HB2 H 2.545 0.016 2 569 57 57 ASP HB3 H 2.474 0.002 2 570 57 57 ASP C C 174.016 0.15 1 571 57 57 ASP CA C 52.946 0.083 1 572 57 57 ASP CB C 43.115 0.063 1 573 57 57 ASP N N 119.662 0.069 1 574 58 58 ILE H H 9.901 0.019 1 575 58 58 ILE HA H 4.360 0.015 1 576 58 58 ILE HB H 1.694 0.007 1 577 58 58 ILE HG13 H 1.441 0.010 2 578 58 58 ILE HG2 H 0.435 0.012 1 579 58 58 ILE HD1 H 0.676 0.010 1 580 58 58 ILE C C 170.591 0.15 1 581 58 58 ILE CA C 59.354 0.061 1 582 58 58 ILE CB C 37.984 0.078 1 583 58 58 ILE CG1 C 27.208 0.072 1 584 58 58 ILE CG2 C 17.039 0.065 1 585 58 58 ILE CD1 C 12.972 0.078 1 586 58 58 ILE N N 125.903 0.036 1 587 59 59 PRO HA H 4.536 0.012 1 588 59 59 PRO HB2 H 2.447 0.008 2 589 59 59 PRO HB3 H 2.052 0.001 2 590 59 59 PRO HG2 H 2.022 0.009 2 591 59 59 PRO HD2 H 3.586 0.021 2 592 59 59 PRO HD3 H 3.678 0.05 2 593 59 59 PRO C C 175.502 0.15 1 594 59 59 PRO CA C 62.523 0.069 1 595 59 59 PRO CB C 32.790 0.055 1 596 59 59 PRO CG C 27.775 0.085 1 597 59 59 PRO CD C 50.401 0.003 1 598 60 60 ASP H H 8.880 0.009 1 599 60 60 ASP HA H 4.233 0.004 1 600 60 60 ASP HB3 H 2.630 0.006 2 601 60 60 ASP C C 175.742 0.15 1 602 60 60 ASP CA C 57.966 0.073 1 603 60 60 ASP CB C 40.410 0.017 1 604 60 60 ASP N N 122.930 0.057 1 605 61 61 ASP H H 8.736 0.010 1 606 61 61 ASP HA H 4.342 0.009 1 607 61 61 ASP HB3 H 2.626 0.006 2 608 61 61 ASP C C 176.158 0.15 1 609 61 61 ASP CA C 56.199 0.052 1 610 61 61 ASP CB C 39.990 0.15 1 611 61 61 ASP N N 115.336 0.035 1 612 62 62 GLU H H 7.419 0.008 1 613 62 62 GLU HA H 4.237 0.010 1 614 62 62 GLU HB2 H 1.781 0.012 2 615 62 62 GLU HB3 H 1.985 0.013 2 616 62 62 GLU HG2 H 2.245 0.018 2 617 62 62 GLU HG3 H 2.465 0.001 2 618 62 62 GLU C C 177.114 0.15 1 619 62 62 GLU CA C 57.354 0.104 1 620 62 62 GLU CB C 29.151 0.085 1 621 62 62 GLU CG C 35.560 0.15 1 622 62 62 GLU N N 118.044 0.064 1 623 63 63 ALA H H 8.338 0.005 1 624 63 63 ALA HA H 3.708 0.012 1 625 63 63 ALA HB H 1.368 0.011 1 626 63 63 ALA C C 177.936 0.15 1 627 63 63 ALA CA C 55.400 0.071 1 628 63 63 ALA CB C 18.245 0.064 1 629 63 63 ALA N N 123.014 0.047 1 630 64 64 THR H H 7.534 0.008 1 631 64 64 THR HA H 4.038 0.05 1 632 64 64 THR HB H 4.189 0.024 1 633 64 64 THR HG2 H 1.263 0.008 1 634 64 64 THR C C 173.058 0.15 1 635 64 64 THR CA C 64.120 0.015 1 636 64 64 THR CB C 69.241 0.055 1 637 64 64 THR CG2 C 22.060 0.001 1 638 64 64 THR N N 107.396 0.081 1 639 65 65 LYS H H 7.201 0.010 1 640 65 65 LYS HA H 4.233 0.006 1 641 65 65 LYS HB2 H 1.994 0.004 2 642 65 65 LYS HB3 H 1.935 0.017 2 643 65 65 LYS HG3 H 1.484 0.012 2 644 65 65 LYS HD3 H 1.753 0.020 2 645 65 65 LYS HE3 H 2.991 0.05 2 646 65 65 LYS C C 174.655 0.15 1 647 65 65 LYS CA C 56.591 0.029 1 648 65 65 LYS CB C 33.090 0.037 1 649 65 65 LYS CG C 24.936 0.031 1 650 65 65 LYS CD C 29.096 0.15 1 651 65 65 LYS CE C 42.198 0.023 1 652 65 65 LYS N N 118.248 0.055 1 653 66 66 ILE H H 7.323 0.010 1 654 66 66 ILE HA H 3.872 0.009 1 655 66 66 ILE HB H 1.992 0.010 1 656 66 66 ILE HG12 H 1.657 0.002 2 657 66 66 ILE HG2 H 0.893 0.009 1 658 66 66 ILE HD1 H 0.872 0.05 1 659 66 66 ILE C C 172.490 0.15 1 660 66 66 ILE CA C 62.250 0.083 1 661 66 66 ILE CB C 37.132 0.080 1 662 66 66 ILE CG1 C 27.563 0.003 1 663 66 66 ILE CG2 C 18.878 0.065 1 664 66 66 ILE CD1 C 18.407 0.009 1 665 66 66 ILE N N 121.918 0.047 1 666 67 67 LYS H H 9.625 0.004 1 667 67 67 LYS HA H 4.787 0.009 1 668 67 67 LYS HB2 H 2.021 0.013 2 669 67 67 LYS HB3 H 1.944 0.001 2 670 67 67 LYS HG3 H 1.492 0.05 2 671 67 67 LYS HD3 H 1.745 0.015 2 672 67 67 LYS HE3 H 3.033 0.05 2 673 67 67 LYS C C 176.156 0.15 1 674 67 67 LYS CA C 56.078 0.096 1 675 67 67 LYS CB C 35.435 0.062 1 676 67 67 LYS CG C 24.611 0.15 1 677 67 67 LYS CD C 28.158 0.079 1 678 67 67 LYS CE C 42.529 0.15 1 679 67 67 LYS N N 126.438 0.045 1 680 68 68 THR H H 8.308 0.009 1 681 68 68 THR HA H 5.041 0.019 1 682 68 68 THR HB H 4.215 0.019 1 683 68 68 THR HG2 H 1.118 0.05 1 684 68 68 THR C C 173.425 0.15 1 685 68 68 THR CA C 58.436 0.061 1 686 68 68 THR CB C 73.683 0.061 1 687 68 68 THR CG2 C 22.353 0.065 1 688 68 68 THR N N 111.201 0.040 1 689 69 69 VAL H H 7.685 0.010 1 690 69 69 VAL HA H 3.456 0.016 1 691 69 69 VAL HB H 2.270 0.005 1 692 69 69 VAL HG1 H 0.788 0.004 1 693 69 69 VAL HG2 H 0.824 0.008 1 694 69 69 VAL C C 176.481 0.15 1 695 69 69 VAL CA C 67.506 0.060 1 696 69 69 VAL CB C 31.255 0.048 1 697 69 69 VAL CG1 C 21.111 0.003 2 698 69 69 VAL CG2 C 22.110 0.001 2 699 69 69 VAL N N 120.740 0.078 1 700 70 70 SER H H 8.866 0.008 1 701 70 70 SER HA H 4.094 0.002 1 702 70 70 SER HB3 H 3.983 0.004 2 703 70 70 SER C C 174.461 0.15 1 704 70 70 SER CA C 61.222 0.084 1 705 70 70 SER CB C 62.761 0.029 1 706 70 70 SER N N 114.441 0.033 1 707 71 71 ASP H H 8.094 0.006 1 708 71 71 ASP HA H 4.434 0.009 1 709 71 71 ASP HB2 H 2.790 0.014 2 710 71 71 ASP HB3 H 3.343 0.017 2 711 71 71 ASP C C 177.272 0.15 1 712 71 71 ASP CA C 57.801 0.055 1 713 71 71 ASP CB C 41.976 0.059 1 714 71 71 ASP N N 121.065 0.053 1 715 72 72 VAL H H 7.714 0.004 1 716 72 72 VAL HA H 3.706 0.026 1 717 72 72 VAL HB H 1.892 0.002 1 718 72 72 VAL HG1 H 1.119 0.003 1 719 72 72 VAL HG2 H 1.038 0.006 1 720 72 72 VAL C C 174.409 0.15 1 721 72 72 VAL CA C 66.232 0.047 1 722 72 72 VAL CB C 31.733 0.052 1 723 72 72 VAL CG1 C 23.310 0.15 2 724 72 72 VAL CG2 C 22.784 0.078 2 725 72 72 VAL N N 120.351 0.034 1 726 73 73 ILE H H 7.710 0.004 1 727 73 73 ILE HA H 3.365 0.014 1 728 73 73 ILE HB H 1.927 0.013 1 729 73 73 ILE HG13 H 1.832 0.008 2 730 73 73 ILE HG2 H 0.877 0.005 1 731 73 73 ILE HD1 H 0.904 0.015 1 732 73 73 ILE C C 175.111 0.15 1 733 73 73 ILE CA C 66.114 0.070 1 734 73 73 ILE CB C 38.264 0.065 1 735 73 73 ILE CG1 C 29.981 0.062 1 736 73 73 ILE CG2 C 17.134 0.011 1 737 73 73 ILE CD1 C 16.221 0.002 1 738 73 73 ILE N N 120.114 0.075 1 739 74 74 LYS H H 8.422 0.005 1 740 74 74 LYS HA H 3.863 0.011 1 741 74 74 LYS HB2 H 1.976 0.05 2 742 74 74 LYS HB3 H 1.881 0.012 2 743 74 74 LYS HG2 H 1.458 0.005 2 744 74 74 LYS HD3 H 1.714 0.05 2 745 74 74 LYS HE3 H 3.001 0.05 2 746 74 74 LYS C C 175.814 0.15 1 747 74 74 LYS CA C 59.868 0.053 1 748 74 74 LYS CB C 32.727 0.055 1 749 74 74 LYS CG C 24.760 0.15 1 750 74 74 LYS CD C 29.460 0.15 1 751 74 74 LYS CE C 41.822 0.082 1 752 74 74 LYS N N 118.158 0.034 1 753 75 75 TYR H H 7.701 0.003 1 754 75 75 TYR HA H 3.959 0.016 1 755 75 75 TYR HB2 H 2.981 0.05 2 756 75 75 TYR HB3 H 3.118 0.013 2 757 75 75 TYR HD1 H 6.859 0.05 3 758 75 75 TYR HD2 H 6.859 0.05 3 759 75 75 TYR HE1 H 6.675 0.05 3 760 75 75 TYR HE2 H 6.675 0.05 3 761 75 75 TYR C C 176.122 0.15 1 762 75 75 TYR CA C 62.025 0.027 1 763 75 75 TYR CB C 38.891 0.033 1 764 75 75 TYR N N 119.834 0.022 1 765 76 76 ILE H H 8.032 0.008 1 766 76 76 ILE HA H 3.255 0.013 1 767 76 76 ILE HB H 1.574 0.010 1 768 76 76 ILE HG13 H 0.475 0.006 2 769 76 76 ILE HG2 H 0.169 0.008 1 770 76 76 ILE HD1 H 0.353 0.008 1 771 76 76 ILE C C 176.730 0.15 1 772 76 76 ILE CA C 65.383 0.078 1 773 76 76 ILE CB C 38.797 0.103 1 774 76 76 ILE CG1 C 28.383 0.054 1 775 76 76 ILE CG2 C 16.932 0.048 1 776 76 76 ILE CD1 C 16.044 0.075 1 777 76 76 ILE N N 117.609 0.058 1 778 77 77 LYS H H 8.353 0.004 1 779 77 77 LYS HA H 3.804 0.009 1 780 77 77 LYS HB2 H 1.824 0.005 2 781 77 77 LYS HB3 H 1.854 0.019 2 782 77 77 LYS HG3 H 1.335 0.002 2 783 77 77 LYS HD3 H 1.663 0.05 2 784 77 77 LYS C C 177.793 0.15 1 785 77 77 LYS CA C 60.288 0.070 1 786 77 77 LYS CB C 32.504 0.047 1 787 77 77 LYS CG C 26.961 0.002 1 788 77 77 LYS CD C 30.385 0.15 1 789 77 77 LYS CE C 42.029 0.15 1 790 77 77 LYS N N 117.750 0.066 1 791 78 78 GLU H H 8.057 0.006 1 792 78 78 GLU HA H 4.048 0.007 1 793 78 78 GLU HB3 H 1.953 0.017 2 794 78 78 GLU HG2 H 2.328 0.05 2 795 78 78 GLU HG3 H 2.429 0.05 2 796 78 78 GLU C C 175.974 0.15 1 797 78 78 GLU CA C 58.352 0.038 1 798 78 78 GLU CB C 29.598 0.029 1 799 78 78 GLU CG C 36.747 0.15 1 800 78 78 GLU N N 117.517 0.054 1 801 79 79 ARG H H 7.544 0.004 1 802 79 79 ARG HA H 4.271 0.009 1 803 79 79 ARG HB2 H 1.484 0.011 2 804 79 79 ARG HB3 H 2.008 0.003 2 805 79 79 ARG HG3 H 1.386 0.006 2 806 79 79 ARG HD2 H 2.778 0.05 2 807 79 79 ARG HD3 H 2.957 0.010 2 808 79 79 ARG C C 174.583 0.15 1 809 79 79 ARG CA C 55.965 0.039 1 810 79 79 ARG CB C 30.171 0.089 1 811 79 79 ARG CG C 26.752 0.056 1 812 79 79 ARG CD C 42.059 0.096 1 813 79 79 ARG N N 117.613 0.035 1 814 80 80 GLN H H 7.675 0.004 1 815 80 80 GLN HA H 4.400 0.008 1 816 80 80 GLN HB3 H 2.116 0.005 2 817 80 80 GLN HG2 H 2.458 0.006 2 818 80 80 GLN HE21 H 6.796 0.003 2 819 80 80 GLN HE22 H 7.455 0.004 2 820 80 80 GLN C C 173.178 0.15 1 821 80 80 GLN CA C 56.114 0.090 1 822 80 80 GLN CB C 29.391 0.103 1 823 80 80 GLN CG C 33.958 0.035 1 824 80 80 GLN CD C 178.241 0.015 1 825 80 80 GLN N N 119.495 0.063 1 826 80 80 GLN NE2 N 111.172 0.020 1 827 81 81 SER H H 7.944 0.006 1 828 81 81 SER HA H 4.267 0.012 1 829 81 81 SER HB3 H 3.877 0.008 2 830 81 81 SER C C 176.705 0.15 1 831 81 81 SER CA C 60.453 0.062 1 832 81 81 SER CB C 64.971 0.035 1 833 81 81 SER N N 122.412 0.031 1 stop_ save_