data_18283 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of E coli periplasmic protein YmgD ; _BMRB_accession_number 18283 _BMRB_flat_file_name bmr18283.str _Entry_type original _Submission_date 2012-02-20 _Accession_date 2012-02-20 _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 Wu Kuen-Phon . . 2 Inouye Masayori . . 3 Baum Jean . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 476 "13C chemical shifts" 342 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-04-15 original author . stop_ _Original_release_date 2013-04-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of homodimeric periplasmic protein YmgD in E. coli' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Kuen-Phon . . 2 Masuda Hisako . . 3 Hsu Shang-Te D. . 4 Baum Jean . . 5 Inouye Masayori . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword dimer periplasm YmgD stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'YmgD dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'YmgD, chain 1' $YmgD 'YmgD, chain 2' $YmgD 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_YmgD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YmgD _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; QDYNIKNGLPSETYITCAEA NEMAKTDSAQVAEIVAVMGN ASVASRDLKIEQSPELSAKV VEKLNQVCAKDPQMLLITAI DDTMRAIGKK ; loop_ _Residue_seq_code _Residue_label 1 GLN 2 ASP 3 TYR 4 ASN 5 ILE 6 LYS 7 ASN 8 GLY 9 LEU 10 PRO 11 SER 12 GLU 13 THR 14 TYR 15 ILE 16 THR 17 CYS 18 ALA 19 GLU 20 ALA 21 ASN 22 GLU 23 MET 24 ALA 25 LYS 26 THR 27 ASP 28 SER 29 ALA 30 GLN 31 VAL 32 ALA 33 GLU 34 ILE 35 VAL 36 ALA 37 VAL 38 MET 39 GLY 40 ASN 41 ALA 42 SER 43 VAL 44 ALA 45 SER 46 ARG 47 ASP 48 LEU 49 LYS 50 ILE 51 GLU 52 GLN 53 SER 54 PRO 55 GLU 56 LEU 57 SER 58 ALA 59 LYS 60 VAL 61 VAL 62 GLU 63 LYS 64 LEU 65 ASN 66 GLN 67 VAL 68 CYS 69 ALA 70 LYS 71 ASP 72 PRO 73 GLN 74 MET 75 LEU 76 LEU 77 ILE 78 THR 79 ALA 80 ILE 81 ASP 82 ASP 83 THR 84 MET 85 ARG 86 ALA 87 ILE 88 GLY 89 LYS 90 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 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 2LRM "Assignment And Structure Of E Coli Periplasmic Protein Ymgd" 100.00 90 100.00 100.00 6.72e-57 PDB 2LRV "Assignment Of E Coli Periplasmic Protein Ymgd" 100.00 90 100.00 100.00 6.72e-57 DBJ BAA36005 "hypothetical protein [Escherichia coli str. K12 substr. W3110]" 100.00 109 100.00 100.00 5.78e-57 DBJ BAG76740 "conserved hypothetical protein [Escherichia coli SE11]" 100.00 111 100.00 100.00 4.53e-57 DBJ BAI24982 "conserved predicted protein [Escherichia coli O26:H11 str. 11368]" 100.00 109 100.00 100.00 5.78e-57 DBJ BAI30108 "conserved predicted protein [Escherichia coli O103:H2 str. 12009]" 100.00 109 98.89 100.00 2.31e-56 DBJ BAI35428 "conserved predicted protein [Escherichia coli O111:H- str. 11128]" 100.00 109 100.00 100.00 5.78e-57 EMBL CAP75703 "Uncharacterized protein ymgD [Escherichia coli LF82]" 100.00 111 100.00 100.00 4.53e-57 EMBL CAQ31672 "predicted protein [Escherichia coli BL21(DE3)]" 100.00 109 98.89 100.00 2.46e-56 EMBL CAQ98049 "conserved hypothetical protein [Escherichia coli IAI1]" 100.00 109 100.00 100.00 5.78e-57 EMBL CAR02560 "conserved hypothetical protein [Escherichia coli S88]" 100.00 109 100.00 100.00 5.78e-57 EMBL CAR07513 "conserved hypothetical protein [Escherichia coli ED1a]" 100.00 109 100.00 100.00 5.78e-57 GB AAC74255 "uncharacterized protein b1171 [Escherichia coli str. K-12 substr. MG1655]" 100.00 109 100.00 100.00 5.78e-57 GB AAN42775 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 100.00 111 100.00 100.00 4.53e-57 GB AAN80081 "Hypothetical protein ymgD precursor [Escherichia coli CFT073]" 100.00 111 100.00 100.00 4.53e-57 GB AAP16666 "hypothetical protein S1244 [Shigella flexneri 2a str. 2457T]" 100.00 111 100.00 100.00 4.53e-57 GB AAZ87885 "conserved hypothetical protein [Shigella sonnei Ss046]" 100.00 111 100.00 100.00 4.53e-57 REF NP_415689 "uncharacterized protein b1171 [Escherichia coli str. K-12 substr. MG1655]" 100.00 109 100.00 100.00 5.78e-57 REF NP_707068 "hypothetical protein SF1158 [Shigella flexneri 2a str. 301]" 100.00 111 100.00 100.00 4.53e-57 REF WP_000219597 "MULTISPECIES: hypothetical protein [Enterobacteriaceae]" 100.00 94 100.00 100.00 5.45e-57 REF WP_000531016 "hypothetical protein, partial [Escherichia coli]" 95.56 86 100.00 100.00 3.10e-53 REF WP_000712685 "hypothetical protein, partial [Escherichia coli]" 97.78 107 100.00 100.00 1.11e-55 SP P0AB46 "RecName: Full=Uncharacterized protein YmgD; Flags: Precursor" 100.00 109 100.00 100.00 5.78e-57 SP P0AB47 "RecName: Full=Uncharacterized protein YmgD; Flags: Precursor" 100.00 109 100.00 100.00 5.78e-57 SP P0AB48 "RecName: Full=Uncharacterized protein YmgD; Flags: Precursor" 100.00 109 100.00 100.00 5.78e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $YmgD 'E. coli' 562 Bacteria . Escherichia coli K12 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $YmgD 'recombinant technology' . Escherichia coli BL21 DE3 pET21c stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CN-YmgD _Saveframe_category sample _Sample_type solution _Details 'double labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YmgD 0.4 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'Sodium acetate' 100 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $CN-YmgD save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $CN-YmgD save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $CN-YmgD save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $CN-YmgD save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $CN-YmgD save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $CN-YmgD save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $CN-YmgD save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $CN-YmgD save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $CN-YmgD save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $CN-YmgD save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $CN-YmgD save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $CN-YmgD save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $CN-YmgD save_ ####################### # Sample conditions # ####################### save_pH_5.0 _Saveframe_category sample_conditions _Details '100 mM sodium acetate and 50 mM NaCl' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 5 . pH pressure 1 . atm temperature 308 . 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 0.03 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.03 external direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.03 external 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' '2D 1H-13C HSQC' '3D HNCO' '3D HN(CA)CO' '3D C(CO)NH' '3D HNCACB' '3D H(CCO)NH' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $CN-YmgD stop_ _Sample_conditions_label $pH_5.0 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'YmgD, chain 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLN HA H 4.267 0.005 1 2 1 1 GLN HB2 H 1.947 0.005 2 3 1 1 GLN HB3 H 1.947 0.005 2 4 1 1 GLN HG2 H 2.347 0.005 2 5 1 1 GLN HG3 H 2.347 0.005 2 6 1 1 GLN HE22 H 6.787 0.005 2 7 1 1 GLN C C 177.162 0.05 1 8 1 1 GLN CA C 59.520 0.108 1 9 1 1 GLN CB C 27.800 0.053 1 10 1 1 GLN CG C 31.936 0.05 1 11 1 1 GLN NE2 N 109.976 0.05 1 12 2 2 ASP H H 8.324 0.004 1 13 2 2 ASP HA H 4.574 0.013 1 14 2 2 ASP HB2 H 2.544 0.026 2 15 2 2 ASP HB3 H 2.544 0.026 2 16 2 2 ASP C C 175.354 0.059 1 17 2 2 ASP CA C 54.102 0.074 1 18 2 2 ASP CB C 41.053 0.056 1 19 2 2 ASP N N 120.838 0.116 1 20 3 3 TYR H H 8.140 0.003 1 21 3 3 TYR HA H 4.473 0.023 1 22 3 3 TYR HB2 H 2.894 0.004 2 23 3 3 TYR HB3 H 2.894 0.004 2 24 3 3 TYR HD1 H 6.931 0.018 3 25 3 3 TYR HD2 H 6.931 0.018 3 26 3 3 TYR HE1 H 6.661 0.012 3 27 3 3 TYR HE2 H 6.661 0.012 3 28 3 3 TYR C C 174.769 0.055 1 29 3 3 TYR CA C 57.671 0.039 1 30 3 3 TYR CB C 39.006 0.105 1 31 3 3 TYR N N 120.960 0.033 1 32 4 4 ASN H H 8.216 0.003 1 33 4 4 ASN HA H 4.706 0.024 1 34 4 4 ASN HB2 H 2.747 0.019 2 35 4 4 ASN HB3 H 2.747 0.019 2 36 4 4 ASN HD21 H 7.634 0.013 2 37 4 4 ASN HD22 H 6.797 0.005 2 38 4 4 ASN C C 175.662 0.05 1 39 4 4 ASN CA C 52.742 0.099 1 40 4 4 ASN CB C 39.740 0.076 1 41 4 4 ASN N N 122.518 0.030 1 42 4 4 ASN ND2 N 112.626 0.003 1 43 5 5 ILE H H 8.598 0.011 1 44 5 5 ILE HA H 4.103 0.012 1 45 5 5 ILE HB H 1.865 0.028 1 46 5 5 ILE HG12 H 1.473 0.017 2 47 5 5 ILE HG13 H 1.473 0.017 2 48 5 5 ILE HG2 H 0.860 0.005 1 49 5 5 ILE HD1 H 0.838 0.003 1 50 5 5 ILE C C 175.763 0.037 1 51 5 5 ILE CA C 62.056 0.090 1 52 5 5 ILE CB C 38.547 0.031 1 53 5 5 ILE CG1 C 28.524 0.145 1 54 5 5 ILE CG2 C 17.875 0.127 1 55 5 5 ILE CD1 C 14.403 0.128 1 56 5 5 ILE N N 123.297 0.019 1 57 6 6 LYS H H 8.053 0.008 1 58 6 6 LYS HA H 3.990 0.028 1 59 6 6 LYS HB2 H 1.685 0.034 2 60 6 6 LYS HB3 H 1.685 0.034 2 61 6 6 LYS HG2 H 1.341 0.022 2 62 6 6 LYS HG3 H 1.341 0.022 2 63 6 6 LYS HE2 H 2.904 0.003 2 64 6 6 LYS HE3 H 2.904 0.003 2 65 6 6 LYS C C 177.324 0.055 1 66 6 6 LYS CA C 58.282 0.042 1 67 6 6 LYS CB C 31.707 0.109 1 68 6 6 LYS CG C 25.003 0.05 1 69 6 6 LYS CD C 29.125 0.05 1 70 6 6 LYS CE C 41.801 0.05 1 71 6 6 LYS N N 121.049 0.049 1 72 7 7 ASN H H 7.971 0.004 1 73 7 7 ASN HA H 4.657 0.007 1 74 7 7 ASN HB2 H 2.944 0.008 2 75 7 7 ASN HB3 H 2.764 0.008 2 76 7 7 ASN HD21 H 7.538 0.004 2 77 7 7 ASN HD22 H 6.872 0.012 2 78 7 7 ASN C C 175.303 0.057 1 79 7 7 ASN CA C 53.710 0.044 1 80 7 7 ASN CB C 38.886 0.035 1 81 7 7 ASN N N 115.902 0.056 1 82 7 7 ASN ND2 N 113.183 0.047 1 83 8 8 GLY H H 7.874 0.003 1 84 8 8 GLY HA2 H 3.644 0.007 2 85 8 8 GLY HA3 H 4.324 0.006 2 86 8 8 GLY C C 172.597 0.029 1 87 8 8 GLY CA C 44.157 0.085 1 88 8 8 GLY N N 108.174 0.033 1 89 9 9 LEU H H 8.308 0.011 1 90 9 9 LEU HA H 4.102 0.005 1 91 9 9 LEU HB2 H 1.633 0.036 1 92 9 9 LEU HB3 H 1.633 0.036 1 93 9 9 LEU HG H 1.798 0.005 1 94 9 9 LEU HD1 H 0.558 0.003 2 95 9 9 LEU HD2 H 0.745 0.002 2 96 9 9 LEU C C 174.597 0.05 1 97 9 9 LEU CA C 54.065 0.05 1 98 9 9 LEU CD1 C 25.178 0.091 2 99 9 9 LEU CD2 C 23.529 0.025 2 100 9 9 LEU N N 120.296 0.038 1 101 10 10 PRO HA H 4.400 0.016 1 102 10 10 PRO HB2 H 1.802 0.005 2 103 10 10 PRO HB3 H 1.802 0.005 2 104 10 10 PRO HD2 H 3.472 0.013 2 105 10 10 PRO HD3 H 3.658 0.008 2 106 10 10 PRO C C 178.808 0.031 1 107 10 10 PRO CA C 62.704 0.042 1 108 10 10 PRO CB C 31.838 0.012 1 109 10 10 PRO CG C 27.668 0.05 1 110 10 10 PRO CD C 50.007 0.052 1 111 11 11 SER H H 9.171 0.004 1 112 11 11 SER HA H 4.630 0.007 1 113 11 11 SER HB2 H 3.942 0.018 2 114 11 11 SER HB3 H 4.160 0.012 2 115 11 11 SER HG H 5.439 0.006 1 116 11 11 SER C C 176.944 0.058 1 117 11 11 SER CA C 62.287 0.05 1 118 11 11 SER CB C 62.511 0.041 1 119 11 11 SER N N 122.744 0.039 1 120 12 12 GLU H H 9.884 0.006 1 121 12 12 GLU HA H 3.977 0.003 1 122 12 12 GLU HB2 H 1.852 0.015 2 123 12 12 GLU HB3 H 1.852 0.015 2 124 12 12 GLU HG2 H 2.345 0.013 2 125 12 12 GLU HG3 H 2.345 0.013 2 126 12 12 GLU C C 175.808 0.071 1 127 12 12 GLU CA C 59.772 0.048 1 128 12 12 GLU CB C 28.675 0.095 1 129 12 12 GLU CG C 36.245 0.05 1 130 12 12 GLU N N 122.608 0.044 1 131 13 13 THR H H 7.630 0.005 1 132 13 13 THR HA H 3.397 0.014 1 133 13 13 THR HG1 H 0.885 0.008 1 134 13 13 THR HG2 H 0.916 0.007 1 135 13 13 THR C C 174.372 0.075 1 136 13 13 THR CA C 66.121 0.05 1 137 13 13 THR CB C 66.532 0.080 1 138 13 13 THR CG2 C 24.064 0.244 1 139 13 13 THR N N 109.998 0.027 1 140 14 14 TYR H H 7.350 0.002 1 141 14 14 TYR HA H 4.250 0.009 1 142 14 14 TYR HB2 H 2.489 0.027 2 143 14 14 TYR HB3 H 2.489 0.027 2 144 14 14 TYR HD1 H 6.875 0.039 3 145 14 14 TYR HD2 H 6.875 0.039 3 146 14 14 TYR HE1 H 6.643 0.027 3 147 14 14 TYR HE2 H 6.643 0.027 3 148 14 14 TYR C C 174.598 0.076 1 149 14 14 TYR CA C 58.618 0.154 1 150 14 14 TYR CB C 38.179 0.089 1 151 14 14 TYR N N 115.078 0.044 1 152 15 15 ILE H H 7.122 0.010 1 153 15 15 ILE HA H 4.241 0.003 1 154 15 15 ILE HB H 1.780 0.003 1 155 15 15 ILE HG12 H 0.992 0.006 2 156 15 15 ILE HG13 H 0.992 0.006 2 157 15 15 ILE HG2 H 0.835 0.013 1 158 15 15 ILE HD1 H 0.996 0.009 1 159 15 15 ILE C C 177.050 0.058 1 160 15 15 ILE CA C 62.781 0.090 1 161 15 15 ILE CB C 39.248 0.122 1 162 15 15 ILE CG1 C 27.014 0.046 1 163 15 15 ILE CD1 C 17.747 0.093 1 164 15 15 ILE N N 120.166 0.036 1 165 16 16 THR H H 8.175 0.017 1 166 16 16 THR HA H 4.928 0.015 1 167 16 16 THR HG1 H 1.200 0.005 1 168 16 16 THR HG2 H 1.268 0.029 1 169 16 16 THR C C 176.132 0.044 1 170 16 16 THR CA C 60.743 0.138 1 171 16 16 THR CB C 72.461 0.061 1 172 16 16 THR CG2 C 22.362 0.097 1 173 16 16 THR N N 117.992 0.048 1 174 17 17 CYS H H 8.648 0.011 1 175 17 17 CYS HA H 4.520 0.005 1 176 17 17 CYS C C 176.700 0.05 1 177 17 17 CYS CA C 62.363 0.068 1 178 17 17 CYS CB C 37.468 0.033 1 179 17 17 CYS N N 119.571 0.054 1 180 18 18 ALA H H 8.847 0.006 1 181 18 18 ALA HA H 4.377 0.009 1 182 18 18 ALA HB H 1.673 0.013 1 183 18 18 ALA C C 180.803 0.042 1 184 18 18 ALA CA C 55.079 0.149 1 185 18 18 ALA CB C 18.246 0.134 1 186 18 18 ALA N N 121.398 0.063 1 187 19 19 GLU H H 7.923 0.004 1 188 19 19 GLU HA H 3.987 0.005 1 189 19 19 GLU HB2 H 2.337 0.015 2 190 19 19 GLU HB3 H 2.337 0.015 2 191 19 19 GLU C C 179.259 0.059 1 192 19 19 GLU CA C 58.617 0.048 1 193 19 19 GLU CB C 29.864 0.239 1 194 19 19 GLU CG C 35.414 0.05 1 195 19 19 GLU N N 119.189 0.039 1 196 20 20 ALA H H 8.716 0.005 1 197 20 20 ALA HA H 4.032 0.020 1 198 20 20 ALA HB H 1.455 0.018 1 199 20 20 ALA C C 178.877 0.059 1 200 20 20 ALA CA C 55.178 0.115 1 201 20 20 ALA CB C 18.224 0.151 1 202 20 20 ALA N N 123.620 0.060 1 203 21 21 ASN H H 8.078 0.007 1 204 21 21 ASN HA H 4.324 0.015 1 205 21 21 ASN HB2 H 2.853 0.020 2 206 21 21 ASN HB3 H 2.760 0.005 2 207 21 21 ASN HD21 H 7.494 0.005 2 208 21 21 ASN HD22 H 6.764 0.014 2 209 21 21 ASN CA C 55.030 0.153 1 210 21 21 ASN CB C 38.523 0.092 1 211 21 21 ASN N N 116.424 0.075 1 212 21 21 ASN ND2 N 111.716 0.001 1 213 22 22 GLU H H 7.644 0.010 1 214 22 22 GLU HA H 4.061 0.008 1 215 22 22 GLU HB2 H 2.050 0.028 2 216 22 22 GLU HB3 H 2.050 0.028 2 217 22 22 GLU HG2 H 2.338 0.010 2 218 22 22 GLU HG3 H 2.338 0.010 2 219 22 22 GLU C C 179.965 0.044 1 220 22 22 GLU CA C 58.828 0.176 1 221 22 22 GLU CB C 29.233 0.018 1 222 22 22 GLU CG C 35.328 0.05 1 223 22 22 GLU N N 119.251 0.042 1 224 23 23 MET H H 8.605 0.015 1 225 23 23 MET HA H 3.998 0.002 1 226 23 23 MET HB2 H 2.097 0.045 2 227 23 23 MET HB3 H 2.097 0.045 2 228 23 23 MET HG2 H 2.386 0.014 2 229 23 23 MET HG3 H 2.386 0.014 2 230 23 23 MET HE H 1.950 0.020 1 231 23 23 MET C C 177.818 0.05 1 232 23 23 MET CA C 58.800 0.047 1 233 23 23 MET CB C 31.663 0.05 1 234 23 23 MET CE C 16.407 0.078 1 235 23 23 MET N N 121.533 0.038 1 236 24 24 ALA H H 8.100 0.008 1 237 24 24 ALA HA H 3.685 0.011 1 238 24 24 ALA HB H 1.443 0.016 1 239 24 24 ALA C C 177.637 0.004 1 240 24 24 ALA CA C 54.095 0.072 1 241 24 24 ALA CB C 18.081 0.022 1 242 24 24 ALA N N 119.716 0.049 1 243 25 25 LYS H H 7.292 0.015 1 244 25 25 LYS HA H 4.053 0.012 1 245 25 25 LYS HB2 H 1.944 0.016 2 246 25 25 LYS HB3 H 1.944 0.016 2 247 25 25 LYS HG2 H 1.374 0.005 2 248 25 25 LYS HG3 H 1.374 0.005 2 249 25 25 LYS HD2 H 1.701 0.014 2 250 25 25 LYS HD3 H 1.701 0.014 2 251 25 25 LYS HE2 H 2.940 0.005 2 252 25 25 LYS HE3 H 2.940 0.005 2 253 25 25 LYS C C 178.051 0.039 1 254 25 25 LYS CA C 58.796 0.051 1 255 25 25 LYS CB C 32.885 0.059 1 256 25 25 LYS CG C 25.612 0.05 1 257 25 25 LYS CD C 29.276 0.05 1 258 25 25 LYS CE C 42.562 0.05 1 259 25 25 LYS N N 115.157 0.042 1 260 26 26 THR H H 7.232 0.010 1 261 26 26 THR HA H 4.426 0.013 1 262 26 26 THR HB H 4.214 0.022 1 263 26 26 THR HG2 H 1.176 0.018 1 264 26 26 THR C C 174.676 0.064 1 265 26 26 THR CA C 62.370 0.080 1 266 26 26 THR CB C 70.101 0.074 1 267 26 26 THR CG2 C 21.935 0.030 1 268 26 26 THR N N 107.348 0.068 1 269 27 27 ASP H H 8.563 0.006 1 270 27 27 ASP HA H 4.904 0.009 1 271 27 27 ASP HB2 H 2.899 0.006 2 272 27 27 ASP HB3 H 2.432 0.014 2 273 27 27 ASP C C 175.115 0.038 1 274 27 27 ASP CA C 53.153 0.063 1 275 27 27 ASP CB C 40.327 0.046 1 276 27 27 ASP N N 123.695 0.031 1 277 28 28 SER H H 8.512 0.007 1 278 28 28 SER HA H 3.943 0.008 1 279 28 28 SER HB2 H 3.223 0.005 2 280 28 28 SER HB3 H 3.223 0.005 2 281 28 28 SER C C 177.157 0.031 1 282 28 28 SER CA C 61.971 0.119 1 283 28 28 SER CB C 61.957 0.155 1 284 28 28 SER N N 119.003 0.042 1 285 29 29 ALA H H 8.515 0.004 1 286 29 29 ALA HA H 4.151 0.006 1 287 29 29 ALA HB H 1.448 0.009 1 288 29 29 ALA C C 180.004 0.062 1 289 29 29 ALA CA C 56.210 0.198 1 290 29 29 ALA CB C 17.936 0.136 1 291 29 29 ALA N N 125.490 0.062 1 292 30 30 GLN H H 7.651 0.013 1 293 30 30 GLN HA H 4.052 0.011 1 294 30 30 GLN HB2 H 1.891 0.005 2 295 30 30 GLN HB3 H 1.891 0.005 2 296 30 30 GLN HG2 H 2.210 0.024 2 297 30 30 GLN HG3 H 2.210 0.024 2 298 30 30 GLN HE21 H 7.406 0.009 2 299 30 30 GLN HE22 H 6.715 0.034 2 300 30 30 GLN C C 178.522 0.033 1 301 30 30 GLN CA C 58.597 0.029 1 302 30 30 GLN CB C 28.486 0.079 1 303 30 30 GLN CG C 33.962 0.05 1 304 30 30 GLN N N 119.273 0.038 1 305 30 30 GLN NE2 N 111.806 0.048 1 306 31 31 VAL H H 7.208 0.006 1 307 31 31 VAL HA H 3.549 0.023 1 308 31 31 VAL HB H 1.867 0.005 1 309 31 31 VAL HG1 H 0.766 0.025 2 310 31 31 VAL HG2 H 0.880 0.011 2 311 31 31 VAL C C 176.668 0.05 1 312 31 31 VAL CA C 66.871 0.103 1 313 31 31 VAL CB C 31.663 0.019 1 314 31 31 VAL CG1 C 20.548 0.060 2 315 31 31 VAL CG2 C 20.972 0.05 2 316 31 31 VAL N N 117.801 0.044 1 317 32 32 ALA H H 8.027 0.018 1 318 32 32 ALA HA H 3.993 0.010 1 319 32 32 ALA HB H 1.446 0.009 1 320 32 32 ALA C C 180.554 0.050 1 321 32 32 ALA CA C 55.279 0.075 1 322 32 32 ALA CB C 17.674 0.045 1 323 32 32 ALA N N 121.184 0.059 1 324 33 33 GLU H H 7.645 0.008 1 325 33 33 GLU HA H 4.106 0.010 1 326 33 33 GLU HB2 H 2.256 0.028 2 327 33 33 GLU HB3 H 2.256 0.028 2 328 33 33 GLU C C 177.928 0.042 1 329 33 33 GLU CA C 59.005 0.107 1 330 33 33 GLU CB C 29.203 0.091 1 331 33 33 GLU CG C 35.039 0.05 1 332 33 33 GLU N N 118.590 0.036 1 333 34 34 ILE H H 7.747 0.011 1 334 34 34 ILE HA H 3.495 0.013 1 335 34 34 ILE HB H 1.904 0.002 1 336 34 34 ILE HG12 H 1.067 0.223 2 337 34 34 ILE HG13 H 1.067 0.223 2 338 34 34 ILE HG2 H 0.891 0.005 1 339 34 34 ILE HD1 H 0.812 0.009 1 340 34 34 ILE C C 177.404 0.098 1 341 34 34 ILE CA C 66.120 0.045 1 342 34 34 ILE CB C 38.532 0.132 1 343 34 34 ILE CG1 C 28.539 0.05 1 344 34 34 ILE CG2 C 17.683 0.168 1 345 34 34 ILE CD1 C 13.975 0.093 1 346 34 34 ILE N N 120.581 0.046 1 347 35 35 VAL H H 8.478 0.006 1 348 35 35 VAL HA H 3.963 0.017 1 349 35 35 VAL HB H 1.972 0.028 1 350 35 35 VAL HG1 H 1.098 0.059 2 351 35 35 VAL CA C 65.774 0.144 1 352 35 35 VAL CB C 31.313 0.05 1 353 35 35 VAL CG1 C 21.824 0.470 2 354 35 35 VAL N N 118.807 0.051 1 355 36 36 ALA H H 7.936 0.016 1 356 36 36 ALA HA H 4.070 0.008 1 357 36 36 ALA HB H 1.453 0.014 1 358 36 36 ALA C C 179.939 0.098 1 359 36 36 ALA CA C 55.213 0.063 1 360 36 36 ALA CB C 17.924 0.127 1 361 36 36 ALA N N 122.226 0.048 1 362 37 37 VAL H H 8.120 0.011 1 363 37 37 VAL HA H 3.713 0.026 1 364 37 37 VAL HB H 2.075 0.016 1 365 37 37 VAL HG1 H 1.049 0.026 2 366 37 37 VAL HG2 H 0.981 0.009 2 367 37 37 VAL C C 179.756 0.029 1 368 37 37 VAL CA C 66.500 0.056 1 369 37 37 VAL CB C 32.024 0.040 1 370 37 37 VAL CG1 C 22.944 0.05 2 371 37 37 VAL CG2 C 20.717 0.062 2 372 37 37 VAL N N 118.610 0.042 1 373 38 38 MET H H 8.567 0.011 1 374 38 38 MET HA H 4.277 0.023 1 375 38 38 MET HB2 H 2.132 0.020 2 376 38 38 MET HB3 H 2.132 0.020 2 377 38 38 MET HG2 H 2.355 0.013 2 378 38 38 MET HG3 H 2.355 0.013 2 379 38 38 MET HE H 1.929 0.010 1 380 38 38 MET C C 178.496 0.075 1 381 38 38 MET CA C 59.834 0.026 1 382 38 38 MET CB C 32.367 0.083 1 383 38 38 MET CE C 19.814 0.091 1 384 38 38 MET N N 120.387 0.057 1 385 39 39 GLY H H 8.978 0.010 1 386 39 39 GLY HA2 H 3.861 0.023 2 387 39 39 GLY HA3 H 4.197 0.010 2 388 39 39 GLY C C 175.381 0.038 1 389 39 39 GLY CA C 47.527 0.082 1 390 39 39 GLY N N 108.847 0.033 1 391 40 40 ASN H H 8.263 0.011 1 392 40 40 ASN HA H 4.335 0.019 1 393 40 40 ASN HB2 H 2.686 0.027 2 394 40 40 ASN HB3 H 2.817 0.042 2 395 40 40 ASN HD21 H 7.507 0.011 2 396 40 40 ASN HD22 H 6.862 0.012 2 397 40 40 ASN C C 177.599 0.050 1 398 40 40 ASN CA C 56.027 0.125 1 399 40 40 ASN CB C 37.953 0.082 1 400 40 40 ASN N N 119.183 0.064 1 401 40 40 ASN ND2 N 112.441 0.043 1 402 41 41 ALA H H 7.751 0.008 1 403 41 41 ALA HA H 3.973 0.005 1 404 41 41 ALA HB H 1.068 0.014 1 405 41 41 ALA C C 180.616 0.062 1 406 41 41 ALA CA C 55.062 0.086 1 407 41 41 ALA CB C 17.648 0.089 1 408 41 41 ALA N N 123.349 0.040 1 409 42 42 SER H H 8.203 0.004 1 410 42 42 SER HA H 3.808 0.034 1 411 42 42 SER HB2 H 3.464 0.019 2 412 42 42 SER HB3 H 3.464 0.019 2 413 42 42 SER C C 175.560 0.005 1 414 42 42 SER CA C 64.453 0.253 1 415 42 42 SER CB C 64.310 0.195 1 416 42 42 SER N N 118.831 0.028 1 417 43 43 VAL H H 7.670 0.008 1 418 43 43 VAL HA H 3.382 0.014 1 419 43 43 VAL HB H 2.110 0.031 1 420 43 43 VAL HG1 H 0.772 0.016 2 421 43 43 VAL HG2 H 0.980 0.028 2 422 43 43 VAL C C 177.916 0.035 1 423 43 43 VAL CA C 66.842 0.007 1 424 43 43 VAL CB C 31.728 0.148 1 425 43 43 VAL CG1 C 20.428 0.103 1 426 43 43 VAL N N 118.348 0.034 1 427 44 44 ALA H H 8.084 0.024 1 428 44 44 ALA HA H 4.187 0.005 1 429 44 44 ALA HB H 1.347 0.029 1 430 44 44 ALA C C 181.275 0.010 1 431 44 44 ALA CA C 54.509 0.104 1 432 44 44 ALA CB C 18.414 0.095 1 433 44 44 ALA N N 119.728 0.035 1 434 45 45 SER H H 8.213 0.004 1 435 45 45 SER HA H 4.088 0.029 1 436 45 45 SER HB2 H 3.863 0.014 2 437 45 45 SER HB3 H 3.863 0.014 2 438 45 45 SER C C 176.224 0.040 1 439 45 45 SER CA C 61.590 0.171 1 440 45 45 SER CB C 62.698 0.111 1 441 45 45 SER N N 113.292 0.018 1 442 46 46 ARG H H 7.464 0.021 1 443 46 46 ARG HA H 4.342 0.014 1 444 46 46 ARG HD2 H 3.008 0.007 2 445 46 46 ARG N N 118.561 0.028 1 446 47 47 ASP H H 7.765 0.007 1 447 47 47 ASP HA H 4.353 0.006 1 448 47 47 ASP HB2 H 3.109 0.010 2 449 47 47 ASP HB3 H 2.448 0.042 2 450 47 47 ASP CA C 54.939 0.05 1 451 47 47 ASP CB C 38.989 0.05 1 452 47 47 ASP N N 119.283 0.048 1 453 48 48 LEU H H 7.917 0.005 1 454 48 48 LEU HA H 4.486 0.018 1 455 48 48 LEU HB2 H 1.096 0.009 2 456 48 48 LEU HB3 H 1.669 0.005 2 457 48 48 LEU HD1 H 0.680 0.012 2 458 48 48 LEU HD2 H 0.680 0.012 2 459 48 48 LEU CB C 43.998 0.101 1 460 48 48 LEU CD1 C 22.777 0.050 2 461 48 48 LEU CD2 C 22.777 0.050 2 462 48 48 LEU N N 115.336 0.047 1 463 49 49 LYS H H 8.868 0.008 1 464 49 49 LYS HA H 4.354 0.014 1 465 49 49 LYS HB2 H 1.614 0.005 2 466 49 49 LYS HB3 H 1.614 0.005 2 467 49 49 LYS HG2 H 1.310 0.012 2 468 49 49 LYS HG3 H 1.310 0.012 2 469 49 49 LYS HE2 H 2.845 0.020 2 470 49 49 LYS HE3 H 2.845 0.020 2 471 49 49 LYS C C 175.294 0.031 1 472 49 49 LYS CA C 54.795 0.069 1 473 49 49 LYS CB C 32.287 0.168 1 474 49 49 LYS CG C 24.538 0.05 1 475 49 49 LYS CD C 28.663 0.05 1 476 49 49 LYS CE C 41.994 0.05 1 477 49 49 LYS N N 121.358 0.057 1 478 50 50 ILE H H 7.934 0.007 1 479 50 50 ILE HA H 4.249 0.006 1 480 50 50 ILE HB H 1.636 0.015 1 481 50 50 ILE HG12 H 1.310 0.021 2 482 50 50 ILE HG13 H 1.310 0.021 2 483 50 50 ILE HG2 H 0.732 0.009 1 484 50 50 ILE HD1 H 0.721 0.002 1 485 50 50 ILE C C 174.956 0.055 1 486 50 50 ILE CA C 59.359 0.108 1 487 50 50 ILE CB C 40.269 0.024 1 488 50 50 ILE CG1 C 27.185 0.047 1 489 50 50 ILE CG2 C 17.834 0.109 1 490 50 50 ILE CD1 C 13.537 0.126 1 491 50 50 ILE N N 123.376 0.032 1 492 51 51 GLU H H 8.392 0.007 1 493 51 51 GLU HA H 4.281 0.017 1 494 51 51 GLU HB2 H 1.954 0.006 2 495 51 51 GLU HB3 H 1.880 0.029 2 496 51 51 GLU HG2 H 2.300 0.004 2 497 51 51 GLU HG3 H 2.300 0.004 2 498 51 51 GLU C C 175.444 0.034 1 499 51 51 GLU CA C 55.779 0.008 1 500 51 51 GLU CB C 29.992 0.120 1 501 51 51 GLU CG C 35.960 0.05 1 502 51 51 GLU N N 126.844 0.031 1 503 52 52 GLN H H 8.469 0.005 1 504 52 52 GLN HA H 4.178 0.005 1 505 52 52 GLN HB2 H 1.927 0.019 2 506 52 52 GLN HB3 H 2.040 0.005 2 507 52 52 GLN HG2 H 2.214 0.047 2 508 52 52 GLN HG3 H 2.214 0.047 2 509 52 52 GLN HE21 H 8.232 0.005 2 510 52 52 GLN HE22 H 7.777 0.005 2 511 52 52 GLN C C 175.203 0.049 1 512 52 52 GLN CA C 56.148 0.047 1 513 52 52 GLN CB C 28.483 0.090 1 514 52 52 GLN CG C 33.539 0.05 1 515 52 52 GLN N N 123.718 0.045 1 516 52 52 GLN NE2 N 125.331 0.001 1 517 53 53 SER H H 7.703 0.004 1 518 53 53 SER HA H 4.858 0.014 1 519 53 53 SER HB2 H 3.886 0.012 2 520 53 53 SER HB3 H 3.886 0.012 2 521 53 53 SER C C 173.213 0.05 1 522 53 53 SER CB C 63.629 0.05 1 523 53 53 SER N N 117.720 0.033 1 524 54 54 PRO HA H 4.344 0.007 1 525 54 54 PRO HB2 H 2.022 0.042 2 526 54 54 PRO HB3 H 1.896 0.011 2 527 54 54 PRO HG2 H 2.311 0.010 2 528 54 54 PRO HG3 H 2.311 0.010 2 529 54 54 PRO HD2 H 3.854 0.003 2 530 54 54 PRO HD3 H 3.862 0.009 2 531 54 54 PRO C C 178.488 0.032 1 532 54 54 PRO CA C 65.086 0.090 1 533 54 54 PRO CB C 31.769 0.082 1 534 54 54 PRO CG C 27.725 0.05 1 535 54 54 PRO CD C 50.828 0.111 1 536 55 55 GLU H H 8.403 0.008 1 537 55 55 GLU HA H 4.173 0.012 1 538 55 55 GLU HB2 H 1.930 0.004 2 539 55 55 GLU HB3 H 1.930 0.004 2 540 55 55 GLU HG2 H 2.219 0.011 2 541 55 55 GLU HG3 H 2.219 0.011 2 542 55 55 GLU C C 177.724 0.070 1 543 55 55 GLU CA C 58.231 0.127 1 544 55 55 GLU CB C 29.053 0.075 1 545 55 55 GLU CG C 36.309 0.05 1 546 55 55 GLU N N 116.834 0.042 1 547 56 56 LEU H H 7.712 0.007 1 548 56 56 LEU HA H 4.105 0.005 1 549 56 56 LEU HB2 H 1.744 0.028 2 550 56 56 LEU HB3 H 1.874 0.013 2 551 56 56 LEU HG H 1.696 0.014 1 552 56 56 LEU HD1 H 0.859 0.023 2 553 56 56 LEU HD2 H 0.859 0.023 2 554 56 56 LEU C C 178.576 0.082 1 555 56 56 LEU CA C 57.574 0.113 1 556 56 56 LEU CB C 41.157 0.062 1 557 56 56 LEU CD1 C 24.723 0.05 2 558 56 56 LEU CD2 C 23.814 0.004 2 559 56 56 LEU N N 122.616 0.030 1 560 57 57 SER H H 8.351 0.005 1 561 57 57 SER HA H 3.999 0.028 1 562 57 57 SER HB2 H 3.929 0.008 2 563 57 57 SER HB3 H 3.929 0.008 2 564 57 57 SER C C 176.284 0.05 1 565 57 57 SER CA C 60.130 0.099 1 566 57 57 SER CB C 61.223 0.050 1 567 57 57 SER N N 113.994 0.034 1 568 58 58 ALA H H 7.740 0.010 1 569 58 58 ALA HA H 4.089 0.015 1 570 58 58 ALA HB H 1.434 0.012 1 571 58 58 ALA C C 180.172 0.037 1 572 58 58 ALA CA C 54.858 0.128 1 573 58 58 ALA CB C 18.016 0.089 1 574 58 58 ALA N N 122.630 0.026 1 575 59 59 LYS H H 7.782 0.004 1 576 59 59 LYS HA H 4.242 0.014 1 577 59 59 LYS HB2 H 1.787 0.005 2 578 59 59 LYS HB3 H 1.787 0.005 2 579 59 59 LYS HD2 H 1.558 0.012 2 580 59 59 LYS HD3 H 1.558 0.012 2 581 59 59 LYS HE2 H 2.873 0.026 2 582 59 59 LYS HE3 H 2.873 0.026 2 583 59 59 LYS C C 179.259 0.059 1 584 59 59 LYS CA C 59.482 0.040 1 585 59 59 LYS CB C 32.048 0.079 1 586 59 59 LYS CG C 24.934 0.05 1 587 59 59 LYS CD C 27.538 0.05 1 588 59 59 LYS CE C 44.134 0.05 1 589 59 59 LYS N N 119.633 0.051 1 590 60 60 VAL H H 8.321 0.004 1 591 60 60 VAL HA H 3.360 0.027 1 592 60 60 VAL HB H 1.872 0.005 1 593 60 60 VAL HG1 H 0.762 0.027 2 594 60 60 VAL HG2 H 0.930 0.032 2 595 60 60 VAL C C 176.987 0.044 1 596 60 60 VAL CA C 66.799 0.050 1 597 60 60 VAL CB C 31.777 0.077 1 598 60 60 VAL N N 120.664 0.059 1 599 61 61 VAL H H 7.627 0.005 1 600 61 61 VAL HA H 3.454 0.011 1 601 61 61 VAL HG1 H 0.908 0.016 2 602 61 61 VAL HG2 H 0.817 0.076 2 603 61 61 VAL C C 177.632 0.05 1 604 61 61 VAL CA C 66.701 0.040 1 605 61 61 VAL CB C 30.268 0.05 1 606 61 61 VAL CG1 C 21.136 0.095 1 607 61 61 VAL N N 118.003 0.051 1 608 62 62 GLU H H 7.757 0.010 1 609 62 62 GLU HA H 4.013 0.020 1 610 62 62 GLU HB2 H 2.041 0.023 2 611 62 62 GLU HB3 H 2.041 0.023 2 612 62 62 GLU HG2 H 2.227 0.005 2 613 62 62 GLU HG3 H 2.227 0.005 2 614 62 62 GLU C C 179.037 0.067 1 615 62 62 GLU CA C 59.473 0.071 1 616 62 62 GLU CB C 29.872 0.207 1 617 62 62 GLU CG C 35.994 0.05 1 618 62 62 GLU N N 119.246 0.048 1 619 63 63 LYS H H 7.929 0.006 1 620 63 63 LYS HA H 4.106 0.001 1 621 63 63 LYS HB2 H 1.897 0.020 2 622 63 63 LYS HB3 H 1.897 0.020 2 623 63 63 LYS HG2 H 1.599 0.040 2 624 63 63 LYS HG3 H 1.599 0.040 2 625 63 63 LYS HD2 H 1.720 0.005 2 626 63 63 LYS HD3 H 1.720 0.005 2 627 63 63 LYS HE2 H 2.770 0.005 2 628 63 63 LYS HE3 H 2.770 0.005 2 629 63 63 LYS C C 177.724 0.055 1 630 63 63 LYS CA C 58.024 0.070 1 631 63 63 LYS CB C 31.296 0.147 1 632 63 63 LYS CG C 25.381 0.05 1 633 63 63 LYS CD C 28.101 0.05 1 634 63 63 LYS N N 119.912 0.034 1 635 64 64 LEU H H 8.873 0.010 1 636 64 64 LEU HA H 4.010 0.022 1 637 64 64 LEU HB2 H 1.464 0.001 2 638 64 64 LEU HB3 H 1.847 0.015 2 639 64 64 LEU HG H 1.485 0.025 1 640 64 64 LEU HD1 H 0.744 0.011 2 641 64 64 LEU HD2 H 0.744 0.011 2 642 64 64 LEU C C 178.726 0.077 1 643 64 64 LEU CA C 57.785 0.112 1 644 64 64 LEU CB C 42.179 0.117 1 645 64 64 LEU CD1 C 25.714 0.05 2 646 64 64 LEU N N 122.012 0.043 1 647 65 65 ASN H H 8.101 0.008 1 648 65 65 ASN HA H 4.296 0.015 1 649 65 65 ASN HB2 H 2.870 0.032 2 650 65 65 ASN HB3 H 2.699 0.007 2 651 65 65 ASN HD21 H 7.451 0.005 2 652 65 65 ASN HD22 H 6.851 0.005 2 653 65 65 ASN C C 178.222 0.058 1 654 65 65 ASN CA C 56.150 0.142 1 655 65 65 ASN CB C 38.064 0.123 1 656 65 65 ASN N N 116.156 0.058 1 657 65 65 ASN ND2 N 111.976 0.007 1 658 66 66 GLN H H 7.570 0.005 1 659 66 66 GLN HA H 4.034 0.005 1 660 66 66 GLN HB2 H 2.319 0.020 2 661 66 66 GLN HB3 H 2.319 0.020 2 662 66 66 GLN HG2 H 2.622 0.014 2 663 66 66 GLN HG3 H 2.622 0.014 2 664 66 66 GLN HE21 H 7.414 0.005 2 665 66 66 GLN HE22 H 6.762 0.018 2 666 66 66 GLN C C 178.488 0.245 1 667 66 66 GLN CA C 58.945 0.129 1 668 66 66 GLN CB C 28.558 0.041 1 669 66 66 GLN CG C 33.693 0.05 1 670 66 66 GLN N N 119.691 0.052 1 671 66 66 GLN NE2 N 110.504 0.05 1 672 67 67 VAL H H 8.493 0.007 1 673 67 67 VAL HA H 3.621 0.010 1 674 67 67 VAL HB H 2.108 0.027 1 675 67 67 VAL HG1 H 1.039 0.016 2 676 67 67 VAL HG2 H 1.039 0.016 2 677 67 67 VAL C C 178.727 0.066 1 678 67 67 VAL CA C 66.588 0.083 1 679 67 67 VAL CB C 32.028 0.108 1 680 67 67 VAL CG1 C 22.429 0.174 2 681 67 67 VAL N N 121.849 0.030 1 682 68 68 CYS H H 8.582 0.005 1 683 68 68 CYS HA H 4.610 0.020 1 684 68 68 CYS HB2 H 2.842 0.025 2 685 68 68 CYS HB3 H 2.956 0.009 2 686 68 68 CYS C C 176.877 0.051 1 687 68 68 CYS CA C 54.808 0.036 1 688 68 68 CYS CB C 35.600 0.080 1 689 68 68 CYS N N 115.605 0.046 1 690 69 69 ALA H H 7.516 0.005 1 691 69 69 ALA HA H 4.002 0.007 1 692 69 69 ALA HB H 1.430 0.012 1 693 69 69 ALA C C 179.474 0.065 1 694 69 69 ALA CA C 54.185 0.062 1 695 69 69 ALA CB C 18.237 0.086 1 696 69 69 ALA N N 119.389 0.044 1 697 70 70 LYS H H 7.284 0.009 1 698 70 70 LYS HA H 4.055 0.014 1 699 70 70 LYS HB2 H 1.918 0.013 2 700 70 70 LYS HB3 H 1.918 0.013 2 701 70 70 LYS HG2 H 1.281 0.013 2 702 70 70 LYS HG3 H 1.281 0.013 2 703 70 70 LYS HD2 H 1.645 0.022 2 704 70 70 LYS HD3 H 1.645 0.022 2 705 70 70 LYS HE2 H 2.992 0.031 2 706 70 70 LYS HE3 H 2.992 0.031 2 707 70 70 LYS C C 177.403 0.058 1 708 70 70 LYS CA C 58.029 0.059 1 709 70 70 LYS CB C 32.515 0.071 1 710 70 70 LYS CG C 24.909 0.05 1 711 70 70 LYS CD C 28.985 0.05 1 712 70 70 LYS CE C 42.235 0.05 1 713 70 70 LYS N N 116.213 0.031 1 714 71 71 ASP H H 6.943 0.008 1 715 71 71 ASP HA H 4.770 0.025 1 716 71 71 ASP HB2 H 3.013 0.007 2 717 71 71 ASP HB3 H 3.013 0.007 2 718 71 71 ASP C C 172.386 0.05 1 719 71 71 ASP CA C 51.814 0.05 1 720 71 71 ASP CB C 40.958 0.05 1 721 71 71 ASP N N 112.363 0.045 1 722 72 72 PRO HA H 4.349 0.011 1 723 72 72 PRO HB2 H 1.980 0.009 2 724 72 72 PRO HB3 H 1.980 0.009 2 725 72 72 PRO HG2 H 2.333 0.016 2 726 72 72 PRO HG3 H 2.333 0.016 2 727 72 72 PRO HD2 H 3.727 0.065 2 728 72 72 PRO HD3 H 3.564 0.069 2 729 72 72 PRO CG C 27.690 0.05 1 730 72 72 PRO CD C 50.007 0.123 1 731 73 73 GLN H H 7.379 0.001 1 732 73 73 GLN HA H 4.365 0.005 1 733 73 73 GLN HB2 H 2.227 0.027 2 734 73 73 GLN HB3 H 2.227 0.027 2 735 73 73 GLN HE21 H 7.395 0.012 2 736 73 73 GLN HE22 H 6.774 0.003 2 737 73 73 GLN C C 174.577 0.079 1 738 73 73 GLN CA C 55.032 0.097 1 739 73 73 GLN CB C 39.293 0.052 1 740 73 73 GLN CG C 34.197 0.05 1 741 73 73 GLN N N 110.235 0.050 1 742 73 73 GLN NE2 N 111.299 0.002 1 743 74 74 MET H H 8.001 0.093 1 744 74 74 MET HA H 4.223 0.005 1 745 74 74 MET HE H 1.926 0.002 1 746 74 74 MET C C 176.658 0.05 1 747 74 74 MET CB C 37.364 0.048 1 748 74 74 MET CE C 16.200 0.151 1 749 74 74 MET N N 117.469 2.591 1 750 75 75 LEU H H 8.767 0.086 1 751 75 75 LEU HA H 4.070 0.020 1 752 75 75 LEU HB2 H 1.878 0.013 2 753 75 75 LEU HB3 H 1.878 0.013 2 754 75 75 LEU HD1 H 0.735 0.005 2 755 75 75 LEU HD2 H 0.735 0.005 2 756 75 75 LEU C C 177.650 0.045 1 757 75 75 LEU CA C 55.163 0.039 1 758 75 75 LEU CB C 40.980 0.145 1 759 75 75 LEU N N 121.412 0.075 1 760 76 76 LEU H H 9.055 0.007 1 761 76 76 LEU HA H 4.285 0.011 1 762 76 76 LEU HB2 H 0.974 0.022 2 763 76 76 LEU HB3 H 1.669 0.016 2 764 76 76 LEU HD1 H 0.748 0.005 2 765 76 76 LEU HD2 H 0.748 0.005 2 766 76 76 LEU C C 178.629 0.065 1 767 76 76 LEU CA C 57.796 0.070 1 768 76 76 LEU CB C 42.605 0.065 1 769 76 76 LEU CG C 25.850 0.05 1 770 76 76 LEU CD1 C 23.694 0.05 2 771 76 76 LEU N N 127.003 0.029 1 772 77 77 ILE H H 9.803 0.007 1 773 77 77 ILE HA H 3.991 0.008 1 774 77 77 ILE HB H 1.630 0.012 1 775 77 77 ILE HG12 H 0.695 0.005 2 776 77 77 ILE HG13 H 0.695 0.005 2 777 77 77 ILE HG2 H 0.665 0.007 1 778 77 77 ILE HD1 H 0.433 0.013 1 779 77 77 ILE C C 177.005 0.038 1 780 77 77 ILE CA C 65.535 0.097 1 781 77 77 ILE CB C 37.467 0.174 1 782 77 77 ILE CG1 C 25.764 0.022 1 783 77 77 ILE CG2 C 16.664 0.167 1 784 77 77 ILE CD1 C 14.819 0.553 1 785 77 77 ILE N N 119.068 0.044 1 786 78 78 THR H H 6.468 0.006 1 787 78 78 THR HA H 3.585 0.025 1 788 78 78 THR HG1 H 1.247 0.005 1 789 78 78 THR HG2 H 1.259 0.013 1 790 78 78 THR C C 174.680 0.042 1 791 78 78 THR CA C 65.838 0.096 1 792 78 78 THR CB C 68.704 0.075 1 793 78 78 THR CG2 C 23.604 0.104 1 794 78 78 THR N N 119.612 0.044 1 795 79 79 ALA H H 7.871 0.012 1 796 79 79 ALA HA H 3.930 0.036 1 797 79 79 ALA HB H 1.401 0.005 1 798 79 79 ALA C C 181.077 0.037 1 799 79 79 ALA CA C 55.764 0.015 1 800 79 79 ALA CB C 19.664 0.118 1 801 79 79 ALA N N 124.978 0.042 1 802 80 80 ILE H H 9.256 0.015 1 803 80 80 ILE HA H 3.503 0.013 1 804 80 80 ILE HB H 1.743 0.013 1 805 80 80 ILE HG12 H 0.737 0.005 2 806 80 80 ILE HG13 H 0.737 0.005 2 807 80 80 ILE HG2 H 0.944 0.024 1 808 80 80 ILE HD1 H 0.808 0.019 1 809 80 80 ILE C C 176.836 0.083 1 810 80 80 ILE CA C 65.098 0.128 1 811 80 80 ILE CB C 37.809 0.059 1 812 80 80 ILE CG1 C 25.828 0.101 1 813 80 80 ILE CG2 C 17.471 0.171 1 814 80 80 ILE CD1 C 14.269 0.169 1 815 80 80 ILE N N 120.245 0.035 1 816 81 81 ASP H H 7.973 0.003 1 817 81 81 ASP HA H 4.453 0.020 1 818 81 81 ASP HB2 H 2.794 0.022 2 819 81 81 ASP HB3 H 2.700 0.005 2 820 81 81 ASP C C 177.945 0.037 1 821 81 81 ASP CA C 58.653 0.064 1 822 81 81 ASP CB C 43.409 0.110 1 823 81 81 ASP N N 123.395 0.023 1 824 82 82 ASP H H 9.260 0.006 1 825 82 82 ASP HA H 4.160 0.011 1 826 82 82 ASP HB2 H 2.522 0.009 2 827 82 82 ASP HB3 H 2.522 0.009 2 828 82 82 ASP C C 179.676 0.050 1 829 82 82 ASP CA C 57.509 0.044 1 830 82 82 ASP CB C 39.643 0.140 1 831 82 82 ASP N N 118.501 0.045 1 832 83 83 THR H H 7.864 0.145 1 833 83 83 THR HA H 3.663 0.015 1 834 83 83 THR HG2 H 1.225 0.009 1 835 83 83 THR C C 175.725 0.05 1 836 83 83 THR CA C 68.240 0.104 1 837 83 83 THR CB C 68.069 0.068 1 838 83 83 THR CG2 C 21.844 0.112 1 839 83 83 THR N N 119.184 0.034 1 840 84 84 MET H H 8.667 0.004 1 841 84 84 MET HA H 4.210 0.012 1 842 84 84 MET HB2 H 2.154 0.025 2 843 84 84 MET HB3 H 2.154 0.025 2 844 84 84 MET HE H 1.847 0.006 1 845 84 84 MET C C 179.196 0.053 1 846 84 84 MET CA C 56.979 0.052 1 847 84 84 MET CB C 29.718 0.098 1 848 84 84 MET CG C 32.132 0.05 1 849 84 84 MET CE C 17.160 0.062 1 850 84 84 MET N N 118.836 0.033 1 851 85 85 ARG H H 8.430 0.018 1 852 85 85 ARG HA H 3.778 0.028 1 853 85 85 ARG HB2 H 1.881 0.013 2 854 85 85 ARG HB3 H 1.881 0.013 2 855 85 85 ARG HD2 H 3.177 0.005 2 856 85 85 ARG HD3 H 2.884 0.019 2 857 85 85 ARG C C 178.114 0.042 1 858 85 85 ARG CA C 59.657 0.240 1 859 85 85 ARG CB C 31.879 0.055 1 860 85 85 ARG CG C 27.538 0.05 1 861 85 85 ARG N N 117.422 0.029 1 862 86 86 ALA H H 7.577 0.005 1 863 86 86 ALA HA H 4.213 0.009 1 864 86 86 ALA HB H 1.514 0.017 1 865 86 86 ALA C C 179.939 0.018 1 866 86 86 ALA CA C 54.320 0.045 1 867 86 86 ALA CB C 18.596 0.116 1 868 86 86 ALA N N 119.846 0.033 1 869 87 87 ILE H H 7.895 0.010 1 870 87 87 ILE HA H 4.031 0.007 1 871 87 87 ILE HB H 1.817 0.015 1 872 87 87 ILE HG12 H 1.240 0.001 2 873 87 87 ILE HG13 H 1.240 0.001 2 874 87 87 ILE HG2 H 0.835 0.024 1 875 87 87 ILE HD1 H 0.709 0.009 1 876 87 87 ILE C C 177.512 0.043 1 877 87 87 ILE CA C 62.960 0.046 1 878 87 87 ILE CB C 38.927 0.114 1 879 87 87 ILE CG1 C 28.443 0.081 1 880 87 87 ILE CG2 C 17.431 0.112 1 881 87 87 ILE CD1 C 13.792 0.045 1 882 87 87 ILE N N 116.849 0.028 1 883 88 88 GLY H H 8.478 0.007 1 884 88 88 GLY HA2 H 3.425 0.031 2 885 88 88 GLY HA3 H 4.062 0.009 2 886 88 88 GLY C C 172.972 0.038 1 887 88 88 GLY CA C 45.832 0.015 1 888 88 88 GLY N N 108.084 0.050 1 889 89 89 LYS H H 7.869 0.004 1 890 89 89 LYS HA H 4.416 0.028 1 891 89 89 LYS HB2 H 1.747 0.005 2 892 89 89 LYS HB3 H 1.747 0.005 2 893 89 89 LYS HG2 H 1.484 0.011 2 894 89 89 LYS HG3 H 1.484 0.011 2 895 89 89 LYS C C 176.466 0.084 1 896 89 89 LYS CA C 55.827 0.111 1 897 89 89 LYS CB C 33.737 0.063 1 898 89 89 LYS CG C 24.819 0.05 1 899 89 89 LYS CD C 28.385 0.05 1 900 89 89 LYS CE C 42.432 0.05 1 901 89 89 LYS N N 120.102 0.024 1 902 90 90 LYS H H 8.239 0.007 1 903 90 90 LYS HA H 4.254 0.005 1 904 90 90 LYS HB2 H 1.747 0.005 2 905 90 90 LYS HB3 H 1.747 0.005 2 906 90 90 LYS HG2 H 1.417 0.002 2 907 90 90 LYS HG3 H 1.417 0.002 2 908 90 90 LYS C C 176.639 0.071 1 909 90 90 LYS CA C 56.746 0.064 1 910 90 90 LYS CB C 32.737 0.045 1 911 90 90 LYS CG C 24.760 0.05 1 912 90 90 LYS CD C 28.993 0.05 1 913 90 90 LYS CE C 42.193 0.05 1 914 90 90 LYS N N 122.172 0.036 1 stop_ save_