data_16802 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of N-terminal domain of CcmH from Escherichia.coli ; _BMRB_accession_number 16802 _BMRB_flat_file_name bmr16802.str _Entry_type original _Submission_date 2010-03-30 _Accession_date 2010-03-30 _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 Hong Jing . . 2 Zheng Xueming . . 3 Hu Hongyu . . 4 Lin Donghai . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 482 "13C chemical shifts" 323 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-04 original author . stop_ _Original_release_date 2014-03-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Biochemical properties and catalytic domain structure of the CcmH protein from Escherichia coli.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22789558 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zheng Xue-Ming . . 2 Hong Jing . . 3 Li Hai-Yin . . 4 Lin Dong-Hai . . 5 Hu Hong-Yu . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1824 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1394 _Page_last 1400 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CcmH _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CcmH $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CcmH _Molecular_mass 9459.733 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; TIDVLQFKDEAQEQQFRQLT EELRCPKCQNNSIADSNSMI ATDLRQKVYELMQEGKSKKE IVDYMVARYGNFVTYDPPLT P ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 19 THR 2 20 ILE 3 21 ASP 4 22 VAL 5 23 LEU 6 24 GLN 7 25 PHE 8 26 LYS 9 27 ASP 10 28 GLU 11 29 ALA 12 30 GLN 13 31 GLU 14 32 GLN 15 33 GLN 16 34 PHE 17 35 ARG 18 36 GLN 19 37 LEU 20 38 THR 21 39 GLU 22 40 GLU 23 41 LEU 24 42 ARG 25 43 CYS 26 44 PRO 27 45 LYS 28 46 CYS 29 47 GLN 30 48 ASN 31 49 ASN 32 50 SER 33 51 ILE 34 52 ALA 35 53 ASP 36 54 SER 37 55 ASN 38 56 SER 39 57 MET 40 58 ILE 41 59 ALA 42 60 THR 43 61 ASP 44 62 LEU 45 63 ARG 46 64 GLN 47 65 LYS 48 66 VAL 49 67 TYR 50 68 GLU 51 69 LEU 52 70 MET 53 71 GLN 54 72 GLU 55 73 GLY 56 74 LYS 57 75 SER 58 76 LYS 59 77 LYS 60 78 GLU 61 79 ILE 62 80 VAL 63 81 ASP 64 82 TYR 65 83 MET 66 84 VAL 67 85 ALA 68 86 ARG 69 87 TYR 70 88 GLY 71 89 ASN 72 90 PHE 73 91 VAL 74 92 THR 75 93 TYR 76 94 ASP 77 95 PRO 78 96 PRO 79 97 LEU 80 98 THR 81 99 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2KW0 "Solution Structure Of N-Terminal Domain Of Ccmh From Escherichia.Coli" 100.00 90 100.00 100.00 6.50e-53 DBJ BAB36506 "cytochrome c-type biogenesis protein CcmH precursor [Escherichia coli O157:H7 str. Sakai]" 100.00 350 100.00 100.00 1.40e-50 DBJ BAE76657 "heme lyase, CcmH subunit [Escherichia coli str. K12 substr. W3110]" 100.00 350 100.00 100.00 1.41e-50 DBJ BAG77986 "putative heme lyase subunit [Escherichia coli SE11]" 100.00 350 98.77 98.77 1.31e-49 DBJ BAI26332 "heme lyase, CcmH subunit [Escherichia coli O26:H11 str. 11368]" 100.00 350 100.00 100.00 1.46e-50 DBJ BAI31440 "heme lyase, CcmH subunit [Escherichia coli O103:H2 str. 12009]" 100.00 350 100.00 100.00 1.26e-50 EMBL CAP76696 "Cytochrome c-type biogenesis protein ccmH [Escherichia coli LF82]" 100.00 350 100.00 100.00 1.28e-50 EMBL CAQ32597 "ccmH, subunit of CcmEFGH holocytochrome c synthetase [Escherichia coli BL21(DE3)]" 100.00 350 100.00 100.00 1.31e-50 EMBL CAQ89785 "heme lyase, CcmH subunit [Escherichia fergusonii ATCC 35469]" 100.00 350 100.00 100.00 1.38e-50 EMBL CAQ99121 "heme lyase, CcmH subunit [Escherichia coli IAI1]" 100.00 350 100.00 100.00 1.26e-50 EMBL CAR03622 "heme lyase, CcmH subunit [Escherichia coli S88]" 100.00 350 100.00 100.00 1.28e-50 GB AAA16386 "yejP [Escherichia coli]" 100.00 350 100.00 100.00 1.41e-50 GB AAC75254 "heme lyase, CcmH subunit [Escherichia coli str. K-12 substr. MG1655]" 100.00 350 100.00 100.00 1.41e-50 GB AAG57329 "possible subunit of heme lyase [Escherichia coli O157:H7 str. EDL933]" 100.00 350 100.00 100.00 1.47e-50 GB AAN43797 "possible subunit of heme lyase [Shigella flexneri 2a str. 301]" 100.00 350 100.00 100.00 1.41e-50 GB AAN81185 "Cytochrome c-type biogenesis protein ccmH precursor [Escherichia coli CFT073]" 100.00 350 100.00 100.00 1.28e-50 REF NP_311110 "CcmH precursor [Escherichia coli O157:H7 str. Sakai]" 100.00 350 100.00 100.00 1.40e-50 REF NP_416698 "heme lyase, CcmH subunit [Escherichia coli str. K-12 substr. MG1655]" 100.00 350 100.00 100.00 1.41e-50 REF NP_708090 "heme lyase subunit [Shigella flexneri 2a str. 301]" 100.00 350 100.00 100.00 1.41e-50 REF WP_001211546 "heme lyase subunit CcmH [Shigella sonnei]" 100.00 350 100.00 100.00 1.54e-50 REF WP_001211547 "cytochrome c-type biogenesis protein CcmH [Escherichia coli]" 100.00 350 98.77 98.77 7.07e-50 SP P0ABM9 "RecName: Full=Cytochrome c-type biogenesis protein CcmH; Flags: Precursor" 100.00 350 100.00 100.00 1.41e-50 SP P0ABN0 "RecName: Full=Cytochrome c-type biogenesis protein CcmH; Flags: Precursor" 100.00 350 100.00 100.00 1.41e-50 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . pet22b 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 $entity 1 mM 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM 'natural abundance' D2O 100 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.5 . 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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external indirect . . . 1.000000000 DSS N 15 'methyl protons' ppm 0 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 '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' 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 CcmH _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 19 1 THR H H 8.092 0.002 1 2 19 1 THR HA H 4.389 0.063 1 3 19 1 THR HB H 4.194 0.000 1 4 19 1 THR HG2 H 1.211 0.013 1 5 19 1 THR C C 174.997 0.000 1 6 19 1 THR CA C 61.788 0.122 1 7 19 1 THR CB C 69.896 0.050 1 8 19 1 THR CG2 C 21.727 0.026 1 9 19 1 THR N N 120.251 0.044 1 10 20 2 ILE H H 8.265 0.008 1 11 20 2 ILE HA H 4.219 0.014 1 12 20 2 ILE HB H 1.853 0.012 1 13 20 2 ILE HD1 H 0.873 0.013 1 14 20 2 ILE HG12 H 1.476 0.015 2 15 20 2 ILE HG13 H 1.176 0.017 2 16 20 2 ILE HG2 H 0.893 0.012 1 17 20 2 ILE C C 175.164 0.000 1 18 20 2 ILE CA C 61.147 0.110 1 19 20 2 ILE CB C 38.900 0.039 1 20 20 2 ILE CD1 C 13.214 0.040 1 21 20 2 ILE CG1 C 27.250 0.042 1 22 20 2 ILE CG2 C 17.473 0.041 1 23 20 2 ILE N N 122.868 0.047 1 24 21 3 ASP H H 8.404 0.004 1 25 21 3 ASP HA H 4.551 0.010 1 26 21 3 ASP HB2 H 2.624 0.019 2 27 21 3 ASP HB3 H 2.545 0.011 2 28 21 3 ASP C C 175.737 0.000 1 29 21 3 ASP CA C 54.521 0.049 1 30 21 3 ASP CB C 41.343 0.070 1 31 21 3 ASP N N 124.839 0.062 1 32 22 4 VAL H H 7.959 0.005 1 33 22 4 VAL HA H 4.015 0.013 1 34 22 4 VAL HB H 2.016 0.014 1 35 22 4 VAL HG1 H 0.846 0.008 2 36 22 4 VAL HG2 H 0.862 0.010 2 37 22 4 VAL C C 175.566 0.000 1 38 22 4 VAL CA C 61.949 0.100 1 39 22 4 VAL CB C 32.580 0.044 1 40 22 4 VAL CG1 C 21.106 0.031 2 41 22 4 VAL CG2 C 20.182 0.082 2 42 22 4 VAL N N 119.832 0.055 1 43 23 5 LEU H H 7.986 0.004 1 44 23 5 LEU HA H 3.788 0.009 1 45 23 5 LEU HB2 H 1.284 0.015 2 46 23 5 LEU HB3 H 0.433 0.017 2 47 23 5 LEU HD1 H 0.457 0.011 2 48 23 5 LEU HD2 H 0.074 0.010 2 49 23 5 LEU HG H 1.216 0.013 1 50 23 5 LEU C C 175.576 0.000 1 51 23 5 LEU CA C 54.295 0.081 1 52 23 5 LEU CB C 41.718 0.039 1 53 23 5 LEU CD1 C 25.515 0.035 2 54 23 5 LEU CD2 C 21.876 0.021 2 55 23 5 LEU CG C 26.358 0.053 1 56 23 5 LEU N N 125.697 0.051 1 57 24 6 GLN H H 7.540 0.004 1 58 24 6 GLN HA H 4.364 0.012 1 59 24 6 GLN HB2 H 1.905 0.012 2 60 24 6 GLN HB3 H 1.785 0.010 2 61 24 6 GLN HG2 H 2.190 0.008 1 62 24 6 GLN HG3 H 2.190 0.008 1 63 24 6 GLN C C 175.202 0.000 1 64 24 6 GLN CA C 54.522 0.075 1 65 24 6 GLN CB C 30.197 0.101 1 66 24 6 GLN CG C 33.560 0.016 1 67 24 6 GLN N N 119.766 0.061 1 68 25 7 PHE H H 8.869 0.006 1 69 25 7 PHE HA H 4.857 0.017 1 70 25 7 PHE HB2 H 3.359 0.010 2 71 25 7 PHE HB3 H 2.823 0.015 2 72 25 7 PHE HD1 H 6.977 0.013 3 73 25 7 PHE HD2 H 6.977 0.013 3 74 25 7 PHE HE1 H 7.233 0.008 3 75 25 7 PHE HE2 H 7.233 0.008 3 76 25 7 PHE C C 176.152 0.000 1 77 25 7 PHE CA C 57.677 0.090 1 78 25 7 PHE CB C 41.905 0.045 1 79 25 7 PHE N N 123.340 0.031 1 80 26 8 LYS H H 8.832 0.004 1 81 26 8 LYS HA H 4.074 0.014 1 82 26 8 LYS HB2 H 1.871 0.010 2 83 26 8 LYS HB3 H 1.737 0.012 2 84 26 8 LYS HD2 H 1.719 0.010 1 85 26 8 LYS HD3 H 1.719 0.010 1 86 26 8 LYS HE2 H 3.024 0.012 1 87 26 8 LYS HE3 H 3.024 0.012 1 88 26 8 LYS HG2 H 1.548 0.009 1 89 26 8 LYS HG3 H 1.434 0.012 2 90 26 8 LYS C C 175.942 0.000 1 91 26 8 LYS CA C 58.325 0.089 1 92 26 8 LYS CB C 33.428 0.060 1 93 26 8 LYS CD C 29.141 0.098 1 94 26 8 LYS CE C 41.946 0.074 1 95 26 8 LYS CG C 24.750 0.049 1 96 26 8 LYS N N 121.849 0.045 1 97 27 9 ASP H H 7.519 0.004 1 98 27 9 ASP HA H 4.613 0.014 1 99 27 9 ASP HB2 H 3.119 0.009 2 100 27 9 ASP HB3 H 3.032 0.018 2 101 27 9 ASP C C 175.750 0.000 1 102 27 9 ASP CA C 52.633 0.071 1 103 27 9 ASP CB C 41.990 0.036 1 104 27 9 ASP N N 112.684 0.038 1 105 28 10 GLU H H 8.838 0.005 1 106 28 10 GLU HA H 4.156 0.011 1 107 28 10 GLU HB2 H 2.076 0.012 1 108 28 10 GLU HB3 H 2.076 0.012 1 109 28 10 GLU HG2 H 2.362 0.017 1 110 28 10 GLU HG3 H 2.362 0.017 1 111 28 10 GLU C C 178.295 0.000 1 112 28 10 GLU CA C 59.204 0.073 1 113 28 10 GLU CB C 29.629 0.088 1 114 28 10 GLU CG C 36.619 0.016 1 115 28 10 GLU N N 120.267 0.049 1 116 29 11 ALA H H 8.170 0.003 1 117 29 11 ALA HA H 4.156 0.013 1 118 29 11 ALA HB H 1.453 0.010 1 119 29 11 ALA C C 180.719 0.000 1 120 29 11 ALA CA C 55.047 0.108 1 121 29 11 ALA CB C 17.516 0.020 1 122 29 11 ALA N N 123.241 0.037 1 123 30 12 GLN H H 8.552 0.006 1 124 30 12 GLN HA H 4.041 0.012 1 125 30 12 GLN HB2 H 2.279 0.015 1 126 30 12 GLN HB3 H 2.279 0.015 1 127 30 12 GLN HE21 H 7.846 0.002 2 128 30 12 GLN HE22 H 7.028 0.003 2 129 30 12 GLN HG2 H 2.694 0.011 2 130 30 12 GLN HG3 H 2.467 0.013 2 131 30 12 GLN C C 177.817 0.000 1 132 30 12 GLN CA C 59.353 0.027 1 133 30 12 GLN CB C 29.712 0.057 1 134 30 12 GLN CG C 35.700 0.022 1 135 30 12 GLN N N 120.524 0.025 1 136 30 12 GLN NE2 N 112.881 0.092 1 137 31 13 GLU H H 7.598 0.004 1 138 31 13 GLU HA H 2.672 0.013 1 139 31 13 GLU HB2 H 2.056 0.013 2 140 31 13 GLU HB3 H 1.676 0.013 2 141 31 13 GLU HG2 H 1.944 0.009 2 142 31 13 GLU HG3 H 1.880 0.014 2 143 31 13 GLU C C 178.508 0.000 1 144 31 13 GLU CA C 59.600 0.053 1 145 31 13 GLU CB C 28.955 0.072 1 146 31 13 GLU CG C 35.857 0.038 1 147 31 13 GLU N N 119.817 0.049 1 148 32 14 GLN H H 8.272 0.007 1 149 32 14 GLN HA H 3.965 0.011 1 150 32 14 GLN HB2 H 2.166 0.014 1 151 32 14 GLN HB3 H 2.166 0.014 1 152 32 14 GLN HE21 H 7.524 0.000 2 153 32 14 GLN HE22 H 6.822 0.000 2 154 32 14 GLN HG2 H 2.518 0.016 2 155 32 14 GLN HG3 H 2.427 0.011 2 156 32 14 GLN C C 178.735 0.000 1 157 32 14 GLN CA C 58.858 0.058 1 158 32 14 GLN CB C 27.938 0.077 1 159 32 14 GLN CG C 33.787 0.085 1 160 32 14 GLN N N 117.948 0.042 1 161 32 14 GLN NE2 N 111.365 0.000 1 162 33 15 GLN H H 8.087 0.004 1 163 33 15 GLN HA H 4.049 0.014 1 164 33 15 GLN HB2 H 2.302 0.009 2 165 33 15 GLN HB3 H 2.212 0.022 2 166 33 15 GLN HE21 H 7.177 0.005 2 167 33 15 GLN HE22 H 6.983 0.000 2 168 33 15 GLN HG2 H 2.542 0.014 2 169 33 15 GLN HG3 H 2.368 0.011 2 170 33 15 GLN C C 178.383 0.000 1 171 33 15 GLN CA C 59.112 0.054 1 172 33 15 GLN CB C 28.756 0.102 1 173 33 15 GLN CG C 34.519 0.044 1 174 33 15 GLN N N 119.883 0.034 1 175 33 15 GLN NE2 N 109.956 0.074 1 176 34 16 PHE H H 8.357 0.004 1 177 34 16 PHE HA H 4.182 0.010 1 178 34 16 PHE HB2 H 3.258 0.015 2 179 34 16 PHE HB3 H 3.126 0.015 2 180 34 16 PHE HD1 H 6.977 0.010 3 181 34 16 PHE HD2 H 6.977 0.010 3 182 34 16 PHE HE1 H 7.417 0.006 3 183 34 16 PHE HE2 H 7.417 0.006 3 184 34 16 PHE C C 177.364 0.000 1 185 34 16 PHE CA C 62.025 0.073 1 186 34 16 PHE CB C 39.676 0.034 1 187 34 16 PHE N N 121.184 0.046 1 188 35 17 ARG H H 8.502 0.006 1 189 35 17 ARG HA H 3.737 0.013 1 190 35 17 ARG HB2 H 1.995 0.011 2 191 35 17 ARG HB3 H 1.929 0.012 2 192 35 17 ARG HD2 H 3.202 0.014 1 193 35 17 ARG HD3 H 3.202 0.014 1 194 35 17 ARG HG2 H 1.816 0.015 2 195 35 17 ARG HG3 H 1.718 0.011 2 196 35 17 ARG C C 178.805 0.000 1 197 35 17 ARG CA C 59.323 0.071 1 198 35 17 ARG CB C 29.308 0.105 1 199 35 17 ARG CD C 43.073 0.058 1 200 35 17 ARG CG C 27.494 0.044 1 201 35 17 ARG N N 120.338 0.030 1 202 36 18 GLN H H 8.221 0.005 1 203 36 18 GLN HA H 4.013 0.012 1 204 36 18 GLN HB2 H 2.347 0.012 1 205 36 18 GLN HB3 H 2.347 0.012 1 206 36 18 GLN HE21 H 7.517 0.001 2 207 36 18 GLN HG2 H 2.358 0.012 1 208 36 18 GLN HG3 H 2.358 0.012 1 209 36 18 GLN C C 178.434 0.000 1 210 36 18 GLN CA C 59.140 0.053 1 211 36 18 GLN CB C 28.150 0.089 1 212 36 18 GLN CG C 33.819 0.050 1 213 36 18 GLN N N 117.966 0.062 1 214 36 18 GLN NE2 N 111.576 0.031 1 215 37 19 LEU H H 8.141 0.004 1 216 37 19 LEU HA H 4.089 0.014 1 217 37 19 LEU HB2 H 1.989 0.010 2 218 37 19 LEU HB3 H 1.414 0.019 2 219 37 19 LEU HD1 H 0.991 0.014 2 220 37 19 LEU HD2 H 0.951 0.010 2 221 37 19 LEU HG H 1.706 0.015 1 222 37 19 LEU C C 178.894 0.000 1 223 37 19 LEU CA C 58.628 0.094 1 224 37 19 LEU CB C 42.828 0.050 1 225 37 19 LEU CD1 C 25.989 0.040 2 226 37 19 LEU CD2 C 25.217 0.026 2 227 37 19 LEU CG C 28.274 0.120 1 228 37 19 LEU N N 118.909 0.027 1 229 38 20 THR H H 7.948 0.005 1 230 38 20 THR HA H 3.928 0.009 1 231 38 20 THR HB H 3.939 0.014 1 232 38 20 THR HG2 H 0.641 0.008 1 233 38 20 THR CA C 64.440 0.114 1 234 38 20 THR CB C 68.849 0.090 1 235 38 20 THR CG2 C 22.202 0.043 1 236 38 20 THR N N 105.238 0.037 1 237 39 21 GLU H H 7.541 0.003 1 238 39 21 GLU HA H 4.327 0.013 1 239 39 21 GLU HB2 H 2.076 0.000 1 240 39 21 GLU HB3 H 2.076 0.000 1 241 39 21 GLU HG2 H 2.423 0.011 2 242 39 21 GLU HG3 H 2.240 0.014 2 243 39 21 GLU C C 175.934 0.000 1 244 39 21 GLU CA C 57.979 0.105 1 245 39 21 GLU CB C 30.091 0.045 1 246 39 21 GLU CG C 36.480 0.022 1 247 39 21 GLU N N 119.909 0.035 1 248 40 22 GLU H H 7.875 0.010 1 249 40 22 GLU HA H 4.061 0.015 1 250 40 22 GLU HB2 H 2.205 0.013 2 251 40 22 GLU HB3 H 2.091 0.009 2 252 40 22 GLU HG2 H 2.760 0.017 2 253 40 22 GLU HG3 H 2.136 0.009 2 254 40 22 GLU C C 176.070 0.000 1 255 40 22 GLU CA C 57.784 0.089 1 256 40 22 GLU CB C 31.233 0.054 1 257 40 22 GLU CG C 36.756 0.043 1 258 40 22 GLU N N 118.628 0.093 1 259 41 23 LEU H H 7.377 0.012 1 260 41 23 LEU HA H 5.019 0.008 1 261 41 23 LEU HB2 H 1.872 0.010 2 262 41 23 LEU HB3 H 1.186 0.014 2 263 41 23 LEU HD1 H 0.918 0.013 2 264 41 23 LEU HD2 H 0.780 0.015 2 265 41 23 LEU HG H 1.967 0.013 1 266 41 23 LEU C C 176.070 0.000 1 267 41 23 LEU CA C 53.741 0.077 1 268 41 23 LEU CB C 42.570 0.058 1 269 41 23 LEU CD1 C 23.535 0.071 2 270 41 23 LEU CD2 C 27.173 0.057 2 271 41 23 LEU CG C 26.650 0.070 1 272 41 23 LEU N N 119.150 0.044 1 273 42 24 ARG HA H 4.676 0.015 1 274 42 24 ARG HB2 H 1.598 0.012 1 275 42 24 ARG HB3 H 1.598 0.012 1 276 42 24 ARG HD2 H 3.131 0.012 2 277 42 24 ARG HD3 H 3.058 0.017 2 278 42 24 ARG HG2 H 1.566 0.007 2 279 42 24 ARG HG3 H 1.412 0.011 2 280 42 24 ARG C C 175.689 0.000 1 281 42 24 ARG CA C 54.225 0.098 1 282 42 24 ARG CB C 32.125 0.049 1 283 42 24 ARG CD C 42.765 0.054 1 284 42 24 ARG CG C 27.413 0.031 1 285 43 25 CYS H H 8.230 0.007 1 286 43 25 CYS HA H 5.278 0.011 1 287 43 25 CYS HB2 H 2.854 0.012 2 288 43 25 CYS HB3 H 2.717 0.009 2 289 43 25 CYS CA C 55.564 0.076 1 290 43 25 CYS CB C 28.763 0.030 1 291 43 25 CYS N N 118.281 0.053 1 292 44 26 PRO HA H 4.773 0.011 1 293 44 26 PRO HB2 H 2.371 0.011 2 294 44 26 PRO HB3 H 2.100 0.010 2 295 44 26 PRO HD2 H 3.578 0.007 2 296 44 26 PRO HD3 H 3.540 0.010 2 297 44 26 PRO HG2 H 1.926 0.011 2 298 44 26 PRO HG3 H 1.809 0.008 2 299 44 26 PRO CA C 62.680 0.041 1 300 44 26 PRO CB C 34.376 0.042 1 301 44 26 PRO CD C 50.246 0.020 1 302 44 26 PRO CG C 24.772 0.072 1 303 45 27 LYS HA H 4.384 0.012 1 304 45 27 LYS HB2 H 2.076 0.012 1 305 45 27 LYS HB3 H 2.076 0.012 1 306 45 27 LYS HD2 H 1.715 0.008 1 307 45 27 LYS HD3 H 1.715 0.008 1 308 45 27 LYS HE2 H 2.986 0.014 1 309 45 27 LYS HE3 H 2.986 0.014 1 310 45 27 LYS HG2 H 1.558 0.010 2 311 45 27 LYS HG3 H 1.506 0.011 2 312 45 27 LYS CA C 56.881 0.043 1 313 45 27 LYS CB C 32.307 0.022 1 314 45 27 LYS CD C 28.868 0.073 1 315 45 27 LYS CE C 41.992 0.012 1 316 45 27 LYS CG C 25.486 0.036 1 317 46 28 CYS HA H 4.549 0.006 1 318 46 28 CYS HB2 H 3.041 0.008 2 319 46 28 CYS HB3 H 2.996 0.010 2 320 46 28 CYS CA C 56.046 0.030 1 321 46 28 CYS CB C 30.525 0.025 1 322 47 29 GLN HA H 4.213 0.010 1 323 47 29 GLN HB2 H 1.908 0.011 1 324 47 29 GLN HB3 H 1.908 0.011 1 325 47 29 GLN HG2 H 2.180 0.014 1 326 47 29 GLN HG3 H 2.180 0.014 1 327 47 29 GLN CA C 56.466 0.038 1 328 47 29 GLN CB C 30.387 0.060 1 329 47 29 GLN CG C 36.245 0.021 1 330 48 30 ASN HA H 4.778 0.012 1 331 48 30 ASN HB2 H 2.882 0.014 1 332 48 30 ASN HB3 H 2.882 0.014 1 333 48 30 ASN CA C 53.367 0.061 1 334 48 30 ASN CB C 39.478 0.210 1 335 49 31 ASN H H 8.458 0.007 1 336 49 31 ASN HA H 4.771 0.011 1 337 49 31 ASN HB2 H 2.865 0.000 1 338 49 31 ASN HB3 H 2.865 0.000 1 339 49 31 ASN C C 175.646 0.000 1 340 49 31 ASN CA C 53.609 0.143 1 341 49 31 ASN CB C 38.954 0.016 1 342 49 31 ASN N N 119.694 0.019 1 343 50 32 SER HA H 4.866 0.012 1 344 50 32 SER HB2 H 4.446 0.008 2 345 50 32 SER HB3 H 4.006 0.011 2 346 50 32 SER CA C 57.964 0.048 1 347 50 32 SER CB C 64.295 0.062 1 348 51 33 ILE HA H 4.185 0.011 1 349 51 33 ILE HB H 2.152 0.012 1 350 51 33 ILE HD1 H 0.743 0.012 1 351 51 33 ILE HG12 H 1.519 0.012 2 352 51 33 ILE HG13 H 1.320 0.010 2 353 51 33 ILE HG2 H 0.916 0.009 1 354 51 33 ILE CA C 63.594 0.050 1 355 51 33 ILE CB C 37.590 0.056 1 356 51 33 ILE CD1 C 14.176 0.022 1 357 51 33 ILE CG1 C 26.807 0.037 1 358 51 33 ILE CG2 C 18.153 0.026 1 359 52 34 ALA HA H 4.097 0.011 1 360 52 34 ALA HB H 1.321 0.009 1 361 52 34 ALA CA C 54.155 0.022 1 362 52 34 ALA CB C 18.898 0.016 1 363 53 35 ASP HA H 4.284 0.017 1 364 53 35 ASP HB2 H 3.075 0.009 2 365 53 35 ASP HB3 H 2.747 0.010 2 366 53 35 ASP CA C 54.071 0.101 1 367 53 35 ASP CB C 38.302 0.032 1 368 54 36 SER H H 8.148 0.017 1 369 54 36 SER HA H 4.435 0.014 1 370 54 36 SER HB2 H 3.942 0.010 2 371 54 36 SER HB3 H 3.714 0.012 2 372 54 36 SER CA C 58.642 0.146 1 373 54 36 SER CB C 64.049 0.115 1 374 54 36 SER N N 115.820 0.053 1 375 55 37 ASN H H 8.626 0.008 1 376 55 37 ASN HA H 4.961 0.012 1 377 55 37 ASN HB2 H 2.928 0.013 2 378 55 37 ASN HB3 H 2.861 0.012 2 379 55 37 ASN HD21 H 7.630 0.001 2 380 55 37 ASN HD22 H 6.906 0.004 2 381 55 37 ASN C C 175.351 0.000 1 382 55 37 ASN CA C 52.785 0.149 1 383 55 37 ASN CB C 38.616 0.064 1 384 55 37 ASN N N 122.799 0.023 1 385 55 37 ASN ND2 N 112.301 0.030 1 386 56 38 SER H H 7.997 0.006 1 387 56 38 SER HA H 4.455 0.016 1 388 56 38 SER HB2 H 4.171 0.013 2 389 56 38 SER HB3 H 3.977 0.011 2 390 56 38 SER CA C 58.056 0.084 1 391 56 38 SER CB C 64.403 0.110 1 392 56 38 SER N N 115.509 0.053 1 393 57 39 MET H H 8.472 0.003 1 394 57 39 MET HA H 4.321 0.013 1 395 57 39 MET HB2 H 2.119 0.013 1 396 57 39 MET HB3 H 2.119 0.013 1 397 57 39 MET HE H 2.099 0.009 1 398 57 39 MET HG2 H 2.680 0.013 2 399 57 39 MET HG3 H 2.596 0.013 2 400 57 39 MET C C 178.124 0.000 1 401 57 39 MET CA C 58.281 0.148 1 402 57 39 MET CB C 32.194 0.031 1 403 57 39 MET CE C 16.995 0.006 1 404 57 39 MET CG C 32.154 0.040 1 405 57 39 MET N N 118.037 0.054 1 406 58 40 ILE H H 8.027 0.003 1 407 58 40 ILE HA H 3.993 0.011 1 408 58 40 ILE HB H 1.688 0.010 1 409 58 40 ILE HD1 H 0.729 0.010 1 410 58 40 ILE HG12 H 1.413 0.010 2 411 58 40 ILE HG13 H 1.036 0.014 2 412 58 40 ILE HG2 H 0.766 0.010 1 413 58 40 ILE CA C 62.916 0.041 1 414 58 40 ILE CB C 38.039 0.028 1 415 58 40 ILE CD1 C 13.294 0.027 1 416 58 40 ILE CG1 C 28.681 0.022 1 417 58 40 ILE CG2 C 17.740 0.031 1 418 58 40 ILE N N 118.372 0.069 1 419 59 41 ALA HA H 3.968 0.013 1 420 59 41 ALA HB H 1.585 0.013 1 421 59 41 ALA C C 179.092 0.000 1 422 59 41 ALA CA C 55.434 0.037 1 423 59 41 ALA CB C 18.888 0.058 1 424 60 42 THR H H 8.053 0.005 1 425 60 42 THR HA H 3.853 0.012 1 426 60 42 THR HB H 4.344 0.012 1 427 60 42 THR HG2 H 1.281 0.010 1 428 60 42 THR C C 176.406 0.000 1 429 60 42 THR CA C 66.597 0.100 1 430 60 42 THR CB C 68.781 0.099 1 431 60 42 THR CG2 C 21.649 0.027 1 432 60 42 THR N N 114.151 0.050 1 433 61 43 ASP H H 8.010 0.005 1 434 61 43 ASP HA H 4.449 0.012 1 435 61 43 ASP HB2 H 2.807 0.012 2 436 61 43 ASP HB3 H 2.649 0.011 2 437 61 43 ASP C C 178.880 0.000 1 438 61 43 ASP CA C 57.176 0.071 1 439 61 43 ASP CB C 40.711 0.066 1 440 61 43 ASP N N 122.922 0.066 1 441 62 44 LEU H H 8.241 0.008 1 442 62 44 LEU HA H 3.898 0.016 1 443 62 44 LEU HB2 H 1.881 0.008 2 444 62 44 LEU HB3 H 1.129 0.014 2 445 62 44 LEU HD1 H 0.699 0.014 2 446 62 44 LEU HD2 H 0.326 0.014 2 447 62 44 LEU HG H 1.783 0.010 1 448 62 44 LEU C C 178.816 0.000 1 449 62 44 LEU CA C 58.187 0.059 1 450 62 44 LEU CB C 41.689 0.058 1 451 62 44 LEU CD1 C 26.743 0.021 2 452 62 44 LEU CD2 C 22.561 0.025 2 453 62 44 LEU CG C 26.703 0.044 1 454 62 44 LEU N N 120.629 0.054 1 455 63 45 ARG H H 8.531 0.010 1 456 63 45 ARG HA H 3.829 0.009 1 457 63 45 ARG HB2 H 2.244 0.015 2 458 63 45 ARG HB3 H 1.977 0.012 2 459 63 45 ARG HD2 H 3.546 0.010 2 460 63 45 ARG HD3 H 3.309 0.012 2 461 63 45 ARG HG2 H 1.335 0.015 1 462 63 45 ARG HG3 H 1.335 0.015 1 463 63 45 ARG C C 178.206 0.000 1 464 63 45 ARG CA C 61.246 0.070 1 465 63 45 ARG CB C 31.193 0.041 1 466 63 45 ARG CD C 43.971 0.044 1 467 63 45 ARG CG C 29.549 0.066 1 468 63 45 ARG N N 118.588 0.064 1 469 64 46 GLN H H 7.888 0.005 1 470 64 46 GLN HA H 4.059 0.010 1 471 64 46 GLN HB2 H 2.325 0.003 2 472 64 46 GLN HB3 H 2.237 0.000 2 473 64 46 GLN HE21 H 6.658 0.003 2 474 64 46 GLN HE22 H 5.911 0.000 2 475 64 46 GLN HG2 H 2.485 0.015 1 476 64 46 GLN HG3 H 2.485 0.015 1 477 64 46 GLN C C 178.085 0.000 1 478 64 46 GLN CA C 58.788 0.087 1 479 64 46 GLN CB C 27.666 0.113 1 480 64 46 GLN CG C 33.295 0.135 1 481 64 46 GLN N N 118.090 0.052 1 482 64 46 GLN NE2 N 110.215 0.054 1 483 65 47 LYS H H 7.939 0.009 1 484 65 47 LYS HA H 4.279 0.012 1 485 65 47 LYS HB2 H 2.035 0.014 1 486 65 47 LYS HB3 H 2.035 0.014 1 487 65 47 LYS HD2 H 1.849 0.012 2 488 65 47 LYS HD3 H 1.749 0.012 2 489 65 47 LYS HE2 H 3.088 0.011 2 490 65 47 LYS HE3 H 2.968 0.010 2 491 65 47 LYS HG2 H 1.794 0.012 2 492 65 47 LYS HG3 H 1.567 0.011 2 493 65 47 LYS C C 178.525 0.000 1 494 65 47 LYS CA C 57.672 0.076 1 495 65 47 LYS CB C 30.781 0.046 1 496 65 47 LYS CD C 27.325 0.099 1 497 65 47 LYS CE C 41.663 0.083 1 498 65 47 LYS CG C 24.371 0.040 1 499 65 47 LYS N N 119.811 0.036 1 500 66 48 VAL H H 8.221 0.005 1 501 66 48 VAL HA H 3.516 0.014 1 502 66 48 VAL HB H 2.446 0.012 1 503 66 48 VAL HG1 H 1.085 0.010 2 504 66 48 VAL HG2 H 1.021 0.013 2 505 66 48 VAL C C 180.017 0.000 1 506 66 48 VAL CA C 67.692 0.066 1 507 66 48 VAL CB C 31.452 0.057 1 508 66 48 VAL CG1 C 23.208 0.042 2 509 66 48 VAL CG2 C 23.326 0.012 2 510 66 48 VAL N N 118.693 0.030 1 511 67 49 TYR H H 8.348 0.008 1 512 67 49 TYR HA H 4.093 0.015 1 513 67 49 TYR HB2 H 3.331 0.016 2 514 67 49 TYR HB3 H 3.100 0.016 2 515 67 49 TYR HD1 H 6.663 0.012 3 516 67 49 TYR HD2 H 6.663 0.012 3 517 67 49 TYR HE1 H 6.157 0.007 3 518 67 49 TYR HE2 H 6.157 0.007 3 519 67 49 TYR C C 177.327 0.000 1 520 67 49 TYR CA C 62.499 0.070 1 521 67 49 TYR CB C 38.302 0.056 1 522 67 49 TYR N N 119.518 0.030 1 523 68 50 GLU H H 8.649 0.004 1 524 68 50 GLU HA H 3.809 0.011 1 525 68 50 GLU HB2 H 2.309 0.011 2 526 68 50 GLU HB3 H 2.133 0.017 2 527 68 50 GLU HG2 H 2.705 0.010 2 528 68 50 GLU HG3 H 2.298 0.010 2 529 68 50 GLU C C 177.349 0.000 1 530 68 50 GLU CA C 59.594 0.052 1 531 68 50 GLU CB C 29.749 0.062 1 532 68 50 GLU CG C 36.645 0.023 1 533 68 50 GLU N N 119.672 0.044 1 534 69 51 LEU H H 8.342 0.005 1 535 69 51 LEU HA H 3.969 0.012 1 536 69 51 LEU HB2 H 1.970 0.012 2 537 69 51 LEU HB3 H 1.083 0.015 2 538 69 51 LEU HD1 H 0.633 0.018 2 539 69 51 LEU HD2 H 0.391 0.011 2 540 69 51 LEU HG H 1.804 0.012 1 541 69 51 LEU C C 179.808 0.000 1 542 69 51 LEU CA C 57.815 0.073 1 543 69 51 LEU CB C 42.477 0.033 1 544 69 51 LEU CD1 C 27.363 0.035 2 545 69 51 LEU CD2 C 22.363 0.013 2 546 69 51 LEU CG C 27.118 0.077 1 547 69 51 LEU N N 119.534 0.031 1 548 70 52 MET H H 8.450 0.005 1 549 70 52 MET HA H 4.074 0.012 1 550 70 52 MET HB2 H 2.273 0.012 2 551 70 52 MET HB3 H 2.199 0.013 2 552 70 52 MET HE H 2.228 0.004 1 553 70 52 MET HG2 H 2.934 0.011 2 554 70 52 MET HG3 H 2.412 0.012 2 555 70 52 MET C C 176.127 0.000 1 556 70 52 MET CA C 59.856 0.071 1 557 70 52 MET CB C 32.818 0.028 1 558 70 52 MET CE C 17.186 0.001 1 559 70 52 MET CG C 32.840 0.020 1 560 70 52 MET N N 119.648 0.040 1 561 71 53 GLN H H 8.310 0.005 1 562 71 53 GLN HA H 4.069 0.015 1 563 71 53 GLN HB2 H 2.044 0.017 1 564 71 53 GLN HB3 H 2.044 0.017 1 565 71 53 GLN HG2 H 1.993 0.006 2 566 71 53 GLN HG3 H 1.861 0.009 2 567 71 53 GLN C C 177.910 0.000 1 568 71 53 GLN CA C 57.776 0.053 1 569 71 53 GLN CB C 27.678 0.035 1 570 71 53 GLN CG C 32.816 0.066 1 571 71 53 GLN N N 119.946 0.058 1 572 72 54 GLU H H 7.534 0.002 1 573 72 54 GLU HA H 4.251 0.012 1 574 72 54 GLU HB2 H 2.178 0.008 1 575 72 54 GLU HB3 H 2.178 0.008 1 576 72 54 GLU HG2 H 2.486 0.012 2 577 72 54 GLU HG3 H 2.308 0.007 2 578 72 54 GLU C C 176.950 0.000 1 579 72 54 GLU CA C 56.803 0.065 1 580 72 54 GLU CB C 30.223 0.062 1 581 72 54 GLU CG C 36.391 0.022 1 582 72 54 GLU N N 117.325 0.040 1 583 73 55 GLY H H 7.773 0.005 1 584 73 55 GLY HA2 H 4.244 0.012 2 585 73 55 GLY HA3 H 3.742 0.011 2 586 73 55 GLY C C 175.156 0.000 1 587 73 55 GLY CA C 45.148 0.070 1 588 73 55 GLY N N 106.325 0.034 1 589 74 56 LYS H H 7.360 0.003 1 590 74 56 LYS HA H 4.338 0.012 1 591 74 56 LYS HB2 H 1.759 0.011 2 592 74 56 LYS HB3 H 1.505 0.016 2 593 74 56 LYS HD2 H 1.529 0.009 1 594 74 56 LYS HD3 H 1.529 0.009 1 595 74 56 LYS HE2 H 2.856 0.012 1 596 74 56 LYS HE3 H 2.856 0.012 1 597 74 56 LYS HG2 H 1.441 0.023 1 598 74 56 LYS HG3 H 1.441 0.023 1 599 74 56 LYS C C 175.986 0.000 1 600 74 56 LYS CA C 56.066 0.076 1 601 74 56 LYS CB C 32.859 0.039 1 602 74 56 LYS CD C 28.572 0.046 1 603 74 56 LYS CE C 42.224 0.079 1 604 74 56 LYS CG C 26.286 0.035 1 605 74 56 LYS N N 119.749 0.033 1 606 75 57 SER H H 9.037 0.003 1 607 75 57 SER HA H 4.471 0.015 1 608 75 57 SER HB2 H 4.082 0.011 2 609 75 57 SER HB3 H 4.336 0.010 2 610 75 57 SER C C 174.311 0.000 1 611 75 57 SER CA C 57.006 0.077 1 612 75 57 SER CB C 65.596 0.141 1 613 75 57 SER N N 118.123 0.031 1 614 76 58 LYS H H 8.748 0.005 1 615 76 58 LYS HA H 3.789 0.011 1 616 76 58 LYS HB2 H 1.965 0.009 1 617 76 58 LYS HB3 H 1.965 0.009 1 618 76 58 LYS HD2 H 1.745 0.013 1 619 76 58 LYS HD3 H 1.745 0.013 1 620 76 58 LYS HE2 H 2.974 0.016 2 621 76 58 LYS HE3 H 2.831 0.009 2 622 76 58 LYS HG2 H 1.434 0.015 2 623 76 58 LYS HG3 H 1.331 0.010 2 624 76 58 LYS C C 177.632 0.000 1 625 76 58 LYS CA C 61.361 0.078 1 626 76 58 LYS CB C 32.374 0.049 1 627 76 58 LYS CD C 29.803 0.046 1 628 76 58 LYS CE C 42.021 0.056 1 629 76 58 LYS CG C 25.829 0.026 1 630 76 58 LYS N N 120.559 0.031 1 631 77 59 LYS H H 8.239 0.003 1 632 77 59 LYS HA H 3.867 0.013 1 633 77 59 LYS HB2 H 1.862 0.009 2 634 77 59 LYS HB3 H 1.706 0.012 2 635 77 59 LYS HD2 H 1.699 0.013 2 636 77 59 LYS HD3 H 1.603 0.020 2 637 77 59 LYS HE2 H 3.012 0.014 1 638 77 59 LYS HE3 H 3.012 0.014 1 639 77 59 LYS HG2 H 1.414 0.012 1 640 77 59 LYS HG3 H 1.414 0.012 1 641 77 59 LYS C C 177.910 0.000 1 642 77 59 LYS CA C 59.228 0.100 1 643 77 59 LYS CB C 32.580 0.086 1 644 77 59 LYS CD C 28.780 0.090 1 645 77 59 LYS CE C 42.156 0.109 1 646 77 59 LYS CG C 24.791 0.039 1 647 77 59 LYS N N 116.954 0.043 1 648 78 60 GLU H H 7.516 0.005 1 649 78 60 GLU HA H 4.087 0.012 1 650 78 60 GLU HB2 H 2.405 0.011 2 651 78 60 GLU HB3 H 1.944 0.014 2 652 78 60 GLU HG2 H 2.373 0.019 2 653 78 60 GLU HG3 H 2.314 0.011 2 654 78 60 GLU C C 177.416 0.000 1 655 78 60 GLU CA C 59.102 0.057 1 656 78 60 GLU CB C 30.545 0.077 1 657 78 60 GLU CG C 37.888 0.032 1 658 78 60 GLU N N 116.994 0.068 1 659 79 61 ILE H H 8.478 0.005 1 660 79 61 ILE HA H 3.567 0.015 1 661 79 61 ILE HB H 2.037 0.010 1 662 79 61 ILE HD1 H 0.685 0.014 1 663 79 61 ILE HG12 H 1.932 0.009 2 664 79 61 ILE HG13 H 0.708 0.021 2 665 79 61 ILE HG2 H 0.957 0.015 1 666 79 61 ILE C C 180.345 0.000 1 667 79 61 ILE CA C 66.525 0.089 1 668 79 61 ILE CB C 37.736 0.045 1 669 79 61 ILE CD1 C 14.162 0.041 1 670 79 61 ILE CG1 C 29.998 0.034 1 671 79 61 ILE CG2 C 18.126 0.040 1 672 79 61 ILE N N 121.109 0.041 1 673 80 62 VAL H H 8.472 0.004 1 674 80 62 VAL HA H 3.247 0.016 1 675 80 62 VAL HB H 1.924 0.011 1 676 80 62 VAL HG1 H 0.679 0.013 2 677 80 62 VAL HG2 H 0.430 0.014 2 678 80 62 VAL C C 177.383 0.000 1 679 80 62 VAL CA C 68.365 0.101 1 680 80 62 VAL CB C 31.271 0.088 1 681 80 62 VAL CG1 C 22.991 0.032 2 682 80 62 VAL CG2 C 20.912 0.029 2 683 80 62 VAL N N 121.022 0.050 1 684 81 63 ASP H H 8.347 0.004 1 685 81 63 ASP HA H 4.286 0.012 1 686 81 63 ASP HB2 H 2.732 0.014 2 687 81 63 ASP HB3 H 2.600 0.010 2 688 81 63 ASP C C 179.379 0.000 1 689 81 63 ASP CA C 57.351 0.066 1 690 81 63 ASP CB C 39.878 0.082 1 691 81 63 ASP N N 117.384 0.033 1 692 82 64 TYR H H 8.038 0.004 1 693 82 64 TYR HA H 4.127 0.009 1 694 82 64 TYR HB2 H 3.246 0.011 2 695 82 64 TYR HB3 H 3.163 0.018 2 696 82 64 TYR HD1 H 7.067 0.000 3 697 82 64 TYR HD2 H 7.067 0.000 3 698 82 64 TYR HE1 H 6.849 0.000 3 699 82 64 TYR HE2 H 6.849 0.000 3 700 82 64 TYR C C 177.598 0.000 1 701 82 64 TYR CA C 61.514 0.071 1 702 82 64 TYR CB C 38.827 0.052 1 703 82 64 TYR N N 121.058 0.052 1 704 83 65 MET H H 8.824 0.005 1 705 83 65 MET HA H 4.606 0.013 1 706 83 65 MET HB2 H 2.371 0.015 2 707 83 65 MET HB3 H 1.931 0.008 2 708 83 65 MET HE H 1.907 0.000 1 709 83 65 MET HG2 H 3.171 0.014 2 710 83 65 MET HG3 H 2.513 0.016 2 711 83 65 MET C C 179.039 0.000 1 712 83 65 MET CA C 56.752 0.082 1 713 83 65 MET CB C 30.243 0.122 1 714 83 65 MET CE C 17.748 0.009 1 715 83 65 MET CG C 33.088 0.034 1 716 83 65 MET N N 117.420 0.049 1 717 84 66 VAL H H 8.646 0.006 1 718 84 66 VAL HA H 3.701 0.013 1 719 84 66 VAL HB H 2.184 0.014 1 720 84 66 VAL HG1 H 1.070 0.015 2 721 84 66 VAL HG2 H 1.012 0.016 2 722 84 66 VAL C C 178.123 0.000 1 723 84 66 VAL CA C 65.727 0.085 1 724 84 66 VAL CB C 31.813 0.053 1 725 84 66 VAL CG1 C 22.173 0.026 2 726 84 66 VAL CG2 C 21.076 0.030 2 727 84 66 VAL N N 118.049 0.031 1 728 85 67 ALA H H 7.662 0.003 1 729 85 67 ALA HA H 4.163 0.012 1 730 85 67 ALA HB H 1.411 0.010 1 731 85 67 ALA C C 180.061 0.000 1 732 85 67 ALA CA C 54.690 0.042 1 733 85 67 ALA CB C 18.712 0.174 1 734 85 67 ALA N N 121.173 0.028 1 735 86 68 ARG H H 8.084 0.008 1 736 86 68 ARG HA H 4.024 0.012 1 737 86 68 ARG HB2 H 1.134 0.010 2 738 86 68 ARG HB3 H 1.056 0.017 2 739 86 68 ARG HD2 H 2.717 0.011 1 740 86 68 ARG HD3 H 2.717 0.011 1 741 86 68 ARG HG2 H 0.891 0.016 2 742 86 68 ARG HG3 H 0.779 0.002 2 743 86 68 ARG C C 177.341 0.000 1 744 86 68 ARG CA C 56.960 0.075 1 745 86 68 ARG CB C 30.559 0.050 1 746 86 68 ARG CD C 42.482 0.034 1 747 86 68 ARG CG C 26.747 0.069 1 748 86 68 ARG N N 115.470 0.043 1 749 87 69 TYR H H 8.164 0.005 1 750 87 69 TYR HA H 5.043 0.012 1 751 87 69 TYR HB2 H 3.456 0.012 2 752 87 69 TYR HB3 H 3.009 0.014 2 753 87 69 TYR HD1 H 7.291 0.006 3 754 87 69 TYR HD2 H 7.291 0.006 3 755 87 69 TYR HE1 H 6.841 0.008 3 756 87 69 TYR HE2 H 6.841 0.008 3 757 87 69 TYR C C 177.365 0.000 1 758 87 69 TYR CA C 56.896 0.080 1 759 87 69 TYR CB C 38.547 0.036 1 760 87 69 TYR N N 116.464 0.035 1 761 88 70 GLY H H 7.822 0.006 1 762 88 70 GLY HA2 H 4.318 0.012 2 763 88 70 GLY HA3 H 4.165 0.011 2 764 88 70 GLY C C 174.350 0.000 1 765 88 70 GLY CA C 47.412 0.063 1 766 88 70 GLY N N 110.505 0.060 1 767 89 71 ASN H H 8.541 0.006 1 768 89 71 ASN HA H 4.601 0.013 1 769 89 71 ASN HB2 H 2.546 0.010 1 770 89 71 ASN HB3 H 2.546 0.010 1 771 89 71 ASN HD21 H 7.311 0.001 2 772 89 71 ASN HD22 H 6.726 0.000 2 773 89 71 ASN C C 175.396 0.000 1 774 89 71 ASN CA C 54.331 0.067 1 775 89 71 ASN CB C 37.564 0.079 1 776 89 71 ASN N N 116.103 0.038 1 777 89 71 ASN ND2 N 111.980 0.036 1 778 90 72 PHE H H 8.495 0.007 1 779 90 72 PHE HA H 4.762 0.011 1 780 90 72 PHE HB2 H 3.258 0.016 2 781 90 72 PHE HB3 H 3.136 0.017 2 782 90 72 PHE HD1 H 7.287 0.003 3 783 90 72 PHE HD2 H 7.287 0.003 3 784 90 72 PHE C C 174.620 0.000 1 785 90 72 PHE CA C 58.375 0.064 1 786 90 72 PHE CB C 41.816 0.051 1 787 90 72 PHE N N 117.160 0.046 1 788 91 73 VAL H H 7.947 0.007 1 789 91 73 VAL HA H 5.225 0.014 1 790 91 73 VAL HB H 1.983 0.012 1 791 91 73 VAL HG1 H 0.905 0.011 2 792 91 73 VAL HG2 H 0.868 0.013 2 793 91 73 VAL CA C 59.742 0.073 1 794 91 73 VAL CB C 35.401 0.049 1 795 91 73 VAL CG1 C 22.208 0.049 2 796 91 73 VAL CG2 C 22.332 0.012 2 797 91 73 VAL N N 116.230 0.037 1 798 92 74 THR HA H 4.556 0.014 1 799 92 74 THR HB H 4.026 0.010 1 800 92 74 THR HG2 H 1.125 0.012 1 801 92 74 THR C C 172.624 0.000 1 802 92 74 THR CA C 60.164 0.108 1 803 92 74 THR CB C 71.106 0.066 1 804 92 74 THR CG2 C 21.583 0.045 1 805 93 75 TYR H H 8.637 0.010 1 806 93 75 TYR HA H 5.022 0.013 1 807 93 75 TYR HB2 H 2.990 0.016 2 808 93 75 TYR HB3 H 2.721 0.010 2 809 93 75 TYR HD1 H 7.006 0.004 3 810 93 75 TYR HD2 H 7.006 0.004 3 811 93 75 TYR C C 173.969 0.000 1 812 93 75 TYR CA C 56.866 0.059 1 813 93 75 TYR CB C 39.507 0.052 1 814 93 75 TYR N N 124.292 0.063 1 815 94 76 ASP H H 8.570 0.007 1 816 94 76 ASP HA H 4.885 0.010 1 817 94 76 ASP HB2 H 2.589 0.015 2 818 94 76 ASP HB3 H 2.259 0.012 2 819 94 76 ASP CA C 51.518 0.080 1 820 94 76 ASP CB C 41.699 0.044 1 821 94 76 ASP N N 128.010 0.059 1 822 95 77 PRO HA H 4.369 0.012 1 823 95 77 PRO HB2 H 2.068 0.010 2 824 95 77 PRO HB3 H 1.881 0.010 2 825 95 77 PRO HD2 H 3.434 0.011 1 826 95 77 PRO HD3 H 3.434 0.011 1 827 95 77 PRO HG2 H 1.900 0.008 2 828 95 77 PRO HG3 H 1.712 0.014 2 829 95 77 PRO CA C 61.231 0.093 1 830 95 77 PRO CB C 30.982 0.038 1 831 95 77 PRO CD C 49.795 0.053 1 832 95 77 PRO CG C 27.025 0.017 1 833 96 78 PRO HA H 4.389 0.010 1 834 96 78 PRO HB2 H 2.290 0.010 2 835 96 78 PRO HB3 H 1.891 0.011 2 836 96 78 PRO HD2 H 3.822 0.012 2 837 96 78 PRO HD3 H 3.689 0.011 2 838 96 78 PRO HG2 H 1.983 0.005 2 839 96 78 PRO HG3 H 2.030 0.000 2 840 96 78 PRO C C 176.948 0.000 1 841 96 78 PRO CA C 63.324 0.064 1 842 96 78 PRO CB C 32.118 0.061 1 843 96 78 PRO CD C 51.022 0.039 1 844 96 78 PRO CG C 27.430 0.023 1 845 97 79 LEU H H 8.276 0.005 1 846 97 79 LEU HA H 4.265 0.026 1 847 97 79 LEU HB2 H 1.579 0.015 1 848 97 79 LEU HB3 H 1.579 0.015 1 849 97 79 LEU HD1 H 0.907 0.017 2 850 97 79 LEU HD2 H 0.859 0.012 2 851 97 79 LEU HG H 1.615 0.014 1 852 97 79 LEU C C 177.489 0.000 1 853 97 79 LEU CA C 55.372 0.040 1 854 97 79 LEU CB C 42.403 0.064 1 855 97 79 LEU CD1 C 24.906 0.037 2 856 97 79 LEU CD2 C 23.517 0.034 2 857 97 79 LEU CG C 27.040 0.034 1 858 97 79 LEU N N 122.025 0.053 1 859 98 80 THR H H 8.061 0.008 1 860 98 80 THR HA H 4.603 0.010 1 861 98 80 THR HB H 4.158 0.010 1 862 98 80 THR HG2 H 1.216 0.011 1 863 98 80 THR CA C 59.463 0.060 1 864 98 80 THR CB C 69.686 0.120 1 865 98 80 THR CG2 C 21.378 0.044 1 866 98 80 THR N N 116.403 0.093 1 867 99 81 PRO HA H 4.410 0.013 1 868 99 81 PRO HB2 H 2.233 0.019 2 869 99 81 PRO HB3 H 1.941 0.000 2 870 99 81 PRO HD2 H 3.733 0.011 2 871 99 81 PRO HD3 H 3.659 0.015 2 872 99 81 PRO HG2 H 2.011 0.010 1 873 99 81 PRO HG3 H 2.011 0.010 1 874 99 81 PRO C C 176.935 0.000 1 875 99 81 PRO CA C 62.734 0.083 1 876 99 81 PRO CB C 31.923 0.047 1 877 99 81 PRO CD C 50.506 0.026 1 878 99 81 PRO CG C 27.413 0.035 1 stop_ save_