data_17136 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Rhodanese G ; _BMRB_accession_number 17136 _BMRB_flat_file_name bmr17136.str _Entry_type original _Submission_date 2010-08-20 _Accession_date 2010-08-20 _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 Li Hongwei . . 2 Jin Changwen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 557 "13C chemical shifts" 302 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-24 update BMRB 'update entry citation' 2010-10-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C and (15)N resonance assignments of rhodanese GlpE from Escherichia coli.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20960079 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Hongwei . . 2 Xia Bin . . 3 Jin Changwen . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 97 _Page_last 99 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GlpE _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GlpE $GlpE 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_GlpE _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GlpE _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MDQFECINVADAHQKLQEKE AVLVDIRDPQSFAMGHAVQA FHLTNDTLGAFMRDNDFDTP VMVMCYHGNSSKGAAQYLLQ QGYDVVYSIDGGFEAWQRQF PAEVAYGA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 GLN 4 PHE 5 GLU 6 CYS 7 ILE 8 ASN 9 VAL 10 ALA 11 ASP 12 ALA 13 HIS 14 GLN 15 LYS 16 LEU 17 GLN 18 GLU 19 LYS 20 GLU 21 ALA 22 VAL 23 LEU 24 VAL 25 ASP 26 ILE 27 ARG 28 ASP 29 PRO 30 GLN 31 SER 32 PHE 33 ALA 34 MET 35 GLY 36 HIS 37 ALA 38 VAL 39 GLN 40 ALA 41 PHE 42 HIS 43 LEU 44 THR 45 ASN 46 ASP 47 THR 48 LEU 49 GLY 50 ALA 51 PHE 52 MET 53 ARG 54 ASP 55 ASN 56 ASP 57 PHE 58 ASP 59 THR 60 PRO 61 VAL 62 MET 63 VAL 64 MET 65 CYS 66 TYR 67 HIS 68 GLY 69 ASN 70 SER 71 SER 72 LYS 73 GLY 74 ALA 75 ALA 76 GLN 77 TYR 78 LEU 79 LEU 80 GLN 81 GLN 82 GLY 83 TYR 84 ASP 85 VAL 86 VAL 87 TYR 88 SER 89 ILE 90 ASP 91 GLY 92 GLY 93 PHE 94 GLU 95 ALA 96 TRP 97 GLN 98 ARG 99 GLN 100 PHE 101 PRO 102 ALA 103 GLU 104 VAL 105 ALA 106 TYR 107 GLY 108 ALA 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 1GMX "Escherichia Coli Glpe Sulfurtransferase" 100.00 108 99.07 99.07 1.59e-72 PDB 1GN0 "Escherichia Coli Glpe Sulfurtransferase Soaked With Kcn" 100.00 108 100.00 100.00 5.45e-74 DBJ BAB37691 "protein of glp regulon [Escherichia coli O157:H7 str. Sakai]" 100.00 108 99.07 100.00 2.13e-73 DBJ BAE77867 "thiosulfate:cyanide sulfurtransferase [Escherichia coli str. K12 substr. W3110]" 100.00 108 100.00 100.00 5.45e-74 DBJ BAG79215 "conserved hypothetical protein [Escherichia coli SE11]" 100.00 108 100.00 100.00 5.45e-74 DBJ BAI27682 "thiosulfate:cyanide sulfurtransferase [Escherichia coli O26:H11 str. 11368]" 100.00 108 99.07 99.07 5.57e-73 DBJ BAI32851 "thiosulfate:cyanide sulfurtransferase [Escherichia coli O103:H2 str. 12009]" 100.00 108 100.00 100.00 5.45e-74 EMBL CAA30397 "unnamed protein product [Escherichia coli K-12]" 99.07 131 100.00 100.00 9.28e-73 EMBL CAP77870 "Thiosulfate sulfurtransferase glpE [Escherichia coli LF82]" 100.00 108 99.07 99.07 2.15e-73 EMBL CAQ33745 "thiosulfate sulfurtransferase [Escherichia coli BL21(DE3)]" 100.00 108 100.00 100.00 5.45e-74 EMBL CAQ90870 "thiosulfate:cyanide sulfurtransferase (rhodanese) [Escherichia fergusonii ATCC 35469]" 100.00 108 100.00 100.00 5.45e-74 EMBL CAR00367 "thiosulfate:cyanide sulfurtransferase (rhodanese) [Escherichia coli IAI1]" 100.00 108 99.07 99.07 5.57e-73 GB AAA23889 "glpE [Escherichia coli]" 68.52 98 100.00 100.00 5.62e-47 GB AAA58223 "CG Site No. 18265 [Escherichia coli str. K-12 substr. MG1655]" 100.00 108 100.00 100.00 5.45e-74 GB AAC28165 "the translation start site has been verified [Escherichia coli]" 100.00 108 100.00 100.00 5.45e-74 GB AAC76450 "thiosulfate:cyanide sulfurtransferase (rhodanese) [Escherichia coli str. K-12 substr. MG1655]" 100.00 108 100.00 100.00 5.45e-74 GB AAN44907 "protein of glp regulon [Shigella flexneri 2a str. 301]" 100.00 108 100.00 100.00 5.45e-74 REF NP_312295 "thiosulfate sulfurtransferase [Escherichia coli O157:H7 str. Sakai]" 100.00 108 99.07 100.00 2.13e-73 REF NP_417883 "thiosulfate:cyanide sulfurtransferase (rhodanese) [Escherichia coli str. K-12 substr. MG1655]" 100.00 108 100.00 100.00 5.45e-74 REF NP_709200 "thiosulfate sulfurtransferase [Shigella flexneri 2a str. 301]" 100.00 108 100.00 100.00 5.45e-74 REF WP_000362869 "MULTISPECIES: thiosulfate sulfurtransferase GlpE [Enterobacteriaceae]" 100.00 108 99.07 99.07 5.57e-73 REF WP_000371922 "thiosulfate sulfurtransferase [Shigella boydii]" 100.00 108 99.07 99.07 3.19e-73 SP A1AGU8 "RecName: Full=Thiosulfate sulfurtransferase GlpE" 100.00 108 99.07 99.07 3.19e-73 SP A7ZSV5 "RecName: Full=Thiosulfate sulfurtransferase GlpE" 100.00 108 100.00 100.00 5.45e-74 SP A8A5N3 "RecName: Full=Thiosulfate sulfurtransferase GlpE" 100.00 108 100.00 100.00 5.45e-74 SP B1IP41 "RecName: Full=Thiosulfate sulfurtransferase GlpE" 100.00 108 99.07 99.07 2.48e-73 SP B1LI85 "RecName: Full=Thiosulfate sulfurtransferase GlpE" 100.00 108 99.07 99.07 3.19e-73 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GlpE '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 $GlpE 'recombinant technology' . Escherichia coli . pET28 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 $GlpE 1 mM '[U-99% 13C; U-99% 15N]' TRIS 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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 $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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 'ionic strength' 0.02 . M pH 7.2 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' MHz 150.9023963 internal indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' MHz 600.1299596 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' MHz 60.8106395 internal indirect . . . 0.101329118 $entry_citation $entry_citation 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 HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-13C NOESY' 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 GlpE _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.051 0.03 1 2 1 1 MET HB2 H 2.136 0.03 2 3 1 1 MET HB3 H 2.254 0.03 2 4 1 1 MET HE H 1.996 0.03 1 5 1 1 MET HG2 H 2.634 0.03 2 6 1 1 MET HG3 H 2.684 0.03 2 7 1 1 MET CA C 55.550 0.3 1 8 1 1 MET CB C 33.601 0.3 1 9 1 1 MET CE C 17.289 0.3 1 10 1 1 MET CG C 31.443 0.3 1 11 2 2 ASP HA H 4.613 0.03 1 12 2 2 ASP HB2 H 2.553 0.03 2 13 2 2 ASP HB3 H 2.553 0.03 2 14 2 2 ASP CA C 54.890 0.3 1 15 2 2 ASP CB C 41.350 0.3 1 16 3 3 GLN H H 7.816 0.03 1 17 3 3 GLN HA H 4.674 0.03 1 18 3 3 GLN HB2 H 1.797 0.03 2 19 3 3 GLN HB3 H 1.959 0.03 2 20 3 3 GLN HE21 H 7.403 0.03 2 21 3 3 GLN HE22 H 6.694 0.03 2 22 3 3 GLN HG2 H 2.202 0.03 2 23 3 3 GLN HG3 H 2.820 0.03 2 24 3 3 GLN CA C 54.580 0.3 1 25 3 3 GLN CB C 31.300 0.3 1 26 3 3 GLN CG C 33.500 0.3 1 27 3 3 GLN N N 117.580 0.3 1 28 3 3 GLN NE2 N 112.209 0.3 1 29 4 4 PHE H H 7.223 0.03 1 30 4 4 PHE HA H 4.786 0.03 1 31 4 4 PHE HB2 H 2.602 0.03 2 32 4 4 PHE HB3 H 3.014 0.03 2 33 4 4 PHE CA C 56.450 0.3 1 34 4 4 PHE CB C 40.390 0.3 1 35 4 4 PHE N N 117.910 0.3 1 36 5 5 GLU H H 7.744 0.03 1 37 5 5 GLU HA H 4.701 0.03 1 38 5 5 GLU HB2 H 1.907 0.03 2 39 5 5 GLU HB3 H 2.123 0.03 2 40 5 5 GLU HG2 H 2.251 0.03 2 41 5 5 GLU HG3 H 2.370 0.03 2 42 5 5 GLU CA C 54.620 0.3 1 43 5 5 GLU CB C 33.290 0.3 1 44 5 5 GLU CG C 36.215 0.3 1 45 5 5 GLU N N 119.800 0.3 1 46 6 6 CYS H H 8.983 0.03 1 47 6 6 CYS HA H 5.680 0.03 1 48 6 6 CYS HB2 H 2.954 0.03 2 49 6 6 CYS HB3 H 3.405 0.03 2 50 6 6 CYS CA C 59.220 0.3 1 51 6 6 CYS CB C 28.890 0.3 1 52 6 6 CYS N N 123.460 0.3 1 53 7 7 ILE H H 8.766 0.03 1 54 7 7 ILE HA H 4.909 0.03 1 55 7 7 ILE HB H 1.950 0.03 1 56 7 7 ILE HD1 H 0.168 0.03 1 57 7 7 ILE HG12 H 0.983 0.03 1 58 7 7 ILE HG13 H 1.466 0.03 1 59 7 7 ILE HG2 H 0.708 0.03 1 60 7 7 ILE CA C 59.160 0.3 1 61 7 7 ILE CB C 42.170 0.3 1 62 7 7 ILE CD1 C 13.267 0.3 1 63 7 7 ILE CG1 C 25.893 0.3 1 64 7 7 ILE CG2 C 18.157 0.3 1 65 7 7 ILE N N 118.980 0.3 1 66 8 8 ASN H H 8.798 0.03 1 67 8 8 ASN HA H 5.064 0.03 1 68 8 8 ASN HB2 H 2.945 0.03 2 69 8 8 ASN HB3 H 3.344 0.03 2 70 8 8 ASN HD21 H 7.540 0.03 2 71 8 8 ASN HD22 H 6.833 0.03 2 72 8 8 ASN CA C 51.790 0.3 1 73 8 8 ASN CB C 39.690 0.3 1 74 8 8 ASN N N 120.050 0.3 1 75 8 8 ASN ND2 N 112.429 0.3 1 76 9 9 VAL H H 8.914 0.03 1 77 9 9 VAL HA H 4.024 0.03 1 78 9 9 VAL HB H 2.316 0.03 1 79 9 9 VAL HG1 H 1.056 0.03 2 80 9 9 VAL HG2 H 1.154 0.03 2 81 9 9 VAL CA C 66.110 0.3 1 82 9 9 VAL CB C 31.820 0.3 1 83 9 9 VAL CG1 C 20.808 0.3 1 84 9 9 VAL CG2 C 23.083 0.3 1 85 9 9 VAL N N 114.450 0.3 1 86 10 10 ALA H H 8.313 0.03 1 87 10 10 ALA HA H 4.208 0.03 1 88 10 10 ALA HB H 1.483 0.03 1 89 10 10 ALA CA C 55.880 0.3 1 90 10 10 ALA CB C 17.810 0.3 1 91 10 10 ALA N N 125.460 0.3 1 92 11 11 ASP H H 8.500 0.03 1 93 11 11 ASP HA H 4.420 0.03 1 94 11 11 ASP HB2 H 2.526 0.03 2 95 11 11 ASP HB3 H 2.750 0.03 2 96 11 11 ASP CA C 57.040 0.3 1 97 11 11 ASP CB C 40.120 0.3 1 98 11 11 ASP N N 121.470 0.3 1 99 12 12 ALA H H 8.452 0.03 1 100 12 12 ALA HA H 3.904 0.03 1 101 12 12 ALA HB H 1.522 0.03 1 102 12 12 ALA CA C 55.160 0.3 1 103 12 12 ALA CB C 18.820 0.3 1 104 12 12 ALA N N 122.480 0.3 1 105 13 13 HIS H H 8.798 0.03 1 106 13 13 HIS HA H 3.897 0.03 1 107 13 13 HIS HB2 H 2.622 0.03 2 108 13 13 HIS HB3 H 2.964 0.03 2 109 13 13 HIS CA C 61.130 0.3 1 110 13 13 HIS CB C 29.070 0.3 1 111 13 13 HIS N N 116.920 0.3 1 112 14 14 GLN H H 7.907 0.03 1 113 14 14 GLN HA H 3.986 0.03 1 114 14 14 GLN HB2 H 2.246 0.03 2 115 14 14 GLN HB3 H 2.246 0.03 2 116 14 14 GLN HE21 H 7.672 0.03 2 117 14 14 GLN HE22 H 6.781 0.03 2 118 14 14 GLN HG2 H 2.394 0.03 2 119 14 14 GLN HG3 H 2.394 0.03 2 120 14 14 GLN CA C 59.280 0.3 1 121 14 14 GLN CB C 27.690 0.3 1 122 14 14 GLN CG C 32.924 0.3 1 123 14 14 GLN N N 120.790 0.3 1 124 14 14 GLN NE2 N 112.435 0.3 1 125 15 15 LYS H H 7.965 0.03 1 126 15 15 LYS HA H 3.957 0.03 1 127 15 15 LYS HB2 H 1.366 0.03 2 128 15 15 LYS HB3 H 1.878 0.03 2 129 15 15 LYS HD2 H 1.128 0.03 2 130 15 15 LYS HD3 H 1.192 0.03 2 131 15 15 LYS HE2 H 2.332 0.03 2 132 15 15 LYS HE3 H 2.332 0.03 2 133 15 15 LYS HG2 H 1.337 0.03 2 134 15 15 LYS HG3 H 1.539 0.03 2 135 15 15 LYS CA C 60.290 0.3 1 136 15 15 LYS CB C 33.260 0.3 1 137 15 15 LYS CD C 29.078 0.3 1 138 15 15 LYS CE C 41.954 0.3 1 139 15 15 LYS CG C 26.023 0.3 1 140 15 15 LYS N N 118.080 0.3 1 141 16 16 LEU H H 7.900 0.03 1 142 16 16 LEU HA H 4.124 0.03 1 143 16 16 LEU HB2 H 1.552 0.03 2 144 16 16 LEU HB3 H 1.655 0.03 2 145 16 16 LEU HD1 H 0.746 0.03 2 146 16 16 LEU HD2 H 0.780 0.03 2 147 16 16 LEU HG H 1.555 0.03 1 148 16 16 LEU CA C 57.630 0.3 1 149 16 16 LEU CB C 42.220 0.3 1 150 16 16 LEU CD1 C 25.417 0.3 1 151 16 16 LEU CD2 C 24.058 0.3 1 152 16 16 LEU CG C 26.730 0.3 1 153 16 16 LEU N N 118.340 0.3 1 154 17 17 GLN H H 8.149 0.03 1 155 17 17 GLN HA H 3.875 0.03 1 156 17 17 GLN HB2 H 2.034 0.03 2 157 17 17 GLN HB3 H 2.054 0.03 2 158 17 17 GLN HE21 H 7.346 0.03 2 159 17 17 GLN HE22 H 6.809 0.03 2 160 17 17 GLN HG2 H 2.151 0.03 2 161 17 17 GLN HG3 H 2.151 0.03 2 162 17 17 GLN CA C 58.990 0.3 1 163 17 17 GLN CB C 28.720 0.3 1 164 17 17 GLN CG C 33.661 0.3 1 165 17 17 GLN N N 121.370 0.3 1 166 17 17 GLN NE2 N 112.422 0.3 1 167 18 18 GLU H H 7.789 0.03 1 168 18 18 GLU HA H 4.274 0.03 1 169 18 18 GLU HB2 H 1.756 0.03 2 170 18 18 GLU HB3 H 2.310 0.03 2 171 18 18 GLU HG2 H 2.245 0.03 2 172 18 18 GLU HG3 H 2.402 0.03 2 173 18 18 GLU CA C 55.750 0.3 1 174 18 18 GLU CB C 29.280 0.3 1 175 18 18 GLU CG C 36.545 0.3 1 176 18 18 GLU N N 115.070 0.3 1 177 19 19 LYS H H 7.808 0.03 1 178 19 19 LYS HA H 4.046 0.03 1 179 19 19 LYS HB2 H 1.959 0.03 2 180 19 19 LYS HB3 H 2.035 0.03 2 181 19 19 LYS HD2 H 1.654 0.03 2 182 19 19 LYS HD3 H 1.724 0.03 2 183 19 19 LYS HE2 H 2.999 0.03 2 184 19 19 LYS HE3 H 2.999 0.03 2 185 19 19 LYS HG2 H 1.357 0.03 2 186 19 19 LYS HG3 H 1.357 0.03 2 187 19 19 LYS CA C 57.350 0.3 1 188 19 19 LYS CB C 28.620 0.3 1 189 19 19 LYS CD C 29.012 0.3 1 190 19 19 LYS CE C 42.258 0.3 1 191 19 19 LYS CG C 24.939 0.3 1 192 19 19 LYS N N 115.920 0.3 1 193 20 20 GLU H H 8.640 0.03 1 194 20 20 GLU HA H 4.261 0.03 1 195 20 20 GLU HB2 H 1.830 0.03 2 196 20 20 GLU HB3 H 2.038 0.03 2 197 20 20 GLU HG2 H 2.197 0.03 2 198 20 20 GLU HG3 H 2.274 0.03 2 199 20 20 GLU CA C 56.690 0.3 1 200 20 20 GLU CB C 31.520 0.3 1 201 20 20 GLU CG C 36.783 0.3 1 202 20 20 GLU N N 116.470 0.3 1 203 21 21 ALA H H 7.192 0.03 1 204 21 21 ALA HA H 4.801 0.03 1 205 21 21 ALA HB H 1.195 0.03 1 206 21 21 ALA CA C 50.540 0.3 1 207 21 21 ALA CB C 23.270 0.3 1 208 21 21 ALA N N 116.470 0.3 1 209 22 22 VAL H H 8.335 0.03 1 210 22 22 VAL HA H 4.447 0.03 1 211 22 22 VAL HB H 2.185 0.03 1 212 22 22 VAL HG1 H 0.916 0.03 2 213 22 22 VAL HG2 H 0.907 0.03 2 214 22 22 VAL CA C 60.100 0.3 1 215 22 22 VAL CB C 33.850 0.3 1 216 22 22 VAL CG1 C 19.760 0.3 1 217 22 22 VAL CG2 C 21.075 0.3 1 218 22 22 VAL N N 114.280 0.3 1 219 23 23 LEU H H 8.796 0.03 1 220 23 23 LEU HA H 5.138 0.03 1 221 23 23 LEU HB2 H 1.027 0.03 2 222 23 23 LEU HB3 H 1.624 0.03 2 223 23 23 LEU HD1 H 0.269 0.03 2 224 23 23 LEU HD2 H 0.641 0.03 2 225 23 23 LEU HG H 1.087 0.03 1 226 23 23 LEU CA C 53.780 0.3 1 227 23 23 LEU CB C 45.950 0.3 1 228 23 23 LEU CD1 C 27.014 0.3 1 229 23 23 LEU CD2 C 25.153 0.3 1 230 23 23 LEU CG C 27.820 0.3 1 231 23 23 LEU N N 125.140 0.3 1 232 24 24 VAL H H 9.142 0.03 1 233 24 24 VAL HA H 5.447 0.03 1 234 24 24 VAL HB H 1.809 0.03 1 235 24 24 VAL HG1 H 0.528 0.03 2 236 24 24 VAL HG2 H 0.254 0.03 2 237 24 24 VAL CA C 57.790 0.3 1 238 24 24 VAL CB C 33.870 0.3 1 239 24 24 VAL CG1 C 19.911 0.3 1 240 24 24 VAL CG2 C 23.021 0.3 1 241 24 24 VAL N N 119.310 0.3 1 242 25 25 ASP H H 8.667 0.03 1 243 25 25 ASP HA H 5.526 0.03 1 244 25 25 ASP HB2 H 2.176 0.03 2 245 25 25 ASP HB3 H 2.780 0.03 2 246 25 25 ASP CA C 51.480 0.3 1 247 25 25 ASP CB C 44.430 0.3 1 248 25 25 ASP N N 123.780 0.3 1 249 26 26 ILE H H 7.727 0.03 1 250 26 26 ILE HA H 5.051 0.03 1 251 26 26 ILE HB H 2.241 0.03 1 252 26 26 ILE HD1 H 0.579 0.03 1 253 26 26 ILE HG12 H 0.809 0.03 1 254 26 26 ILE HG13 H 0.973 0.03 1 255 26 26 ILE HG2 H 0.634 0.03 1 256 26 26 ILE CA C 60.000 0.3 1 257 26 26 ILE CB C 37.750 0.3 1 258 26 26 ILE CD1 C 14.955 0.3 1 259 26 26 ILE CG1 C 26.018 0.3 1 260 26 26 ILE CG2 C 18.053 0.3 1 261 26 26 ILE N N 115.950 0.3 1 262 27 27 ARG H H 8.464 0.03 1 263 27 27 ARG HA H 3.990 0.03 1 264 27 27 ARG HB2 H 1.479 0.03 2 265 27 27 ARG HB3 H 1.749 0.03 2 266 27 27 ARG HD2 H 2.629 0.03 2 267 27 27 ARG HD3 H 2.756 0.03 2 268 27 27 ARG HE H 8.190 0.03 1 269 27 27 ARG HG2 H 1.463 0.03 2 270 27 27 ARG HG3 H 1.463 0.03 2 271 27 27 ARG CA C 56.760 0.3 1 272 27 27 ARG CB C 31.730 0.3 1 273 27 27 ARG CD C 43.698 0.3 1 274 27 27 ARG CG C 26.877 0.3 1 275 27 27 ARG N N 122.090 0.3 1 276 27 27 ARG NE N 109.217 0.3 1 277 28 28 ASP H H 7.876 0.03 1 278 28 28 ASP HA H 4.870 0.03 1 279 28 28 ASP HB2 H 2.754 0.03 2 280 28 28 ASP HB3 H 3.059 0.03 2 281 28 28 ASP CA C 53.350 0.3 1 282 28 28 ASP CB C 39.900 0.3 1 283 28 28 ASP N N 117.050 0.3 1 284 29 29 PRO HA H 3.855 0.03 1 285 29 29 PRO HB2 H 2.032 0.03 2 286 29 29 PRO HB3 H 2.424 0.03 2 287 29 29 PRO HD2 H 3.935 0.03 2 288 29 29 PRO HD3 H 3.955 0.03 2 289 29 29 PRO HG2 H 2.075 0.03 2 290 29 29 PRO HG3 H 2.285 0.03 2 291 29 29 PRO CA C 66.030 0.3 1 292 29 29 PRO CB C 31.910 0.3 1 293 29 29 PRO CD C 50.253 0.3 1 294 29 29 PRO CG C 28.123 0.3 1 295 30 30 GLN H H 8.185 0.03 1 296 30 30 GLN HA H 4.086 0.03 1 297 30 30 GLN HB2 H 2.067 0.03 2 298 30 30 GLN HB3 H 2.173 0.03 2 299 30 30 GLN HE21 H 7.392 0.03 2 300 30 30 GLN HE22 H 6.797 0.03 2 301 30 30 GLN HG2 H 2.366 0.03 2 302 30 30 GLN HG3 H 2.382 0.03 2 303 30 30 GLN CA C 59.620 0.3 1 304 30 30 GLN CB C 27.760 0.3 1 305 30 30 GLN CG C 34.472 0.3 1 306 30 30 GLN N N 119.390 0.3 1 307 30 30 GLN NE2 N 110.971 0.3 1 308 31 31 SER H H 8.500 0.03 1 309 31 31 SER HA H 4.089 0.03 1 310 31 31 SER HB2 H 3.721 0.03 2 311 31 31 SER HB3 H 3.834 0.03 2 312 31 31 SER CA C 62.170 0.3 1 313 31 31 SER CB C 62.090 0.3 1 314 31 31 SER N N 118.660 0.3 1 315 32 32 PHE H H 8.149 0.03 1 316 32 32 PHE HA H 3.544 0.03 1 317 32 32 PHE HB2 H 2.035 0.03 2 318 32 32 PHE HB3 H 2.232 0.03 2 319 32 32 PHE CA C 62.120 0.3 1 320 32 32 PHE CB C 39.340 0.3 1 321 32 32 PHE N N 120.560 0.3 1 322 33 33 ALA H H 8.008 0.03 1 323 33 33 ALA HA H 4.014 0.03 1 324 33 33 ALA HB H 1.459 0.03 1 325 33 33 ALA CA C 54.430 0.3 1 326 33 33 ALA CB C 17.770 0.3 1 327 33 33 ALA N N 123.000 0.3 1 328 34 34 MET H H 7.557 0.03 1 329 34 34 MET HA H 4.351 0.03 1 330 34 34 MET HB2 H 2.177 0.03 2 331 34 34 MET HB3 H 2.293 0.03 2 332 34 34 MET HE H 1.462 0.03 1 333 34 34 MET HG2 H 2.651 0.03 2 334 34 34 MET HG3 H 2.801 0.03 2 335 34 34 MET CA C 56.740 0.3 1 336 34 34 MET CB C 32.600 0.3 1 337 34 34 MET CE C 17.768 0.3 1 338 34 34 MET CG C 32.540 0.3 1 339 34 34 MET N N 116.640 0.3 1 340 35 35 GLY H H 6.921 0.03 1 341 35 35 GLY HA2 H 3.463 0.03 2 342 35 35 GLY HA3 H 3.848 0.03 2 343 35 35 GLY CA C 45.730 0.3 1 344 35 35 GLY N N 107.280 0.3 1 345 36 36 HIS H H 8.106 0.03 1 346 36 36 HIS HA H 3.720 0.03 1 347 36 36 HIS HB2 H 1.754 0.03 2 348 36 36 HIS HB3 H 2.362 0.03 2 349 36 36 HIS CA C 53.620 0.3 1 350 36 36 HIS CB C 30.850 0.3 1 351 36 36 HIS N N 120.120 0.3 1 352 37 37 ALA H H 9.616 0.03 1 353 37 37 ALA HA H 4.518 0.03 1 354 37 37 ALA HB H 0.291 0.03 1 355 37 37 ALA CA C 52.750 0.3 1 356 37 37 ALA CB C 16.931 0.3 1 357 37 37 ALA N N 125.480 0.3 1 358 38 38 VAL H H 8.777 0.03 1 359 38 38 VAL HA H 3.551 0.03 1 360 38 38 VAL HB H 1.929 0.03 1 361 38 38 VAL HG1 H 0.958 0.03 2 362 38 38 VAL HG2 H 0.958 0.03 2 363 38 38 VAL CA C 65.240 0.3 1 364 38 38 VAL CB C 31.930 0.3 1 365 38 38 VAL CG1 C 20.985 0.3 1 366 38 38 VAL CG2 C 20.985 0.3 1 367 38 38 VAL N N 115.292 0.3 1 368 39 39 GLN H H 7.857 0.03 1 369 39 39 GLN HA H 4.097 0.03 1 370 39 39 GLN HB2 H 2.351 0.03 2 371 39 39 GLN HB3 H 2.351 0.03 2 372 39 39 GLN HE21 H 7.481 0.03 2 373 39 39 GLN HE22 H 6.853 0.03 2 374 39 39 GLN HG2 H 2.466 0.03 2 375 39 39 GLN HG3 H 2.466 0.03 2 376 39 39 GLN CA C 57.260 0.3 1 377 39 39 GLN CB C 27.950 0.3 1 378 39 39 GLN CG C 34.709 0.3 1 379 39 39 GLN N N 120.320 0.3 1 380 39 39 GLN NE2 N 112.000 0.3 1 381 40 40 ALA H H 7.828 0.03 1 382 40 40 ALA HA H 3.925 0.03 1 383 40 40 ALA HB H 1.322 0.03 1 384 40 40 ALA CA C 53.350 0.3 1 385 40 40 ALA CB C 20.790 0.3 1 386 40 40 ALA N N 121.110 0.3 1 387 41 41 PHE H H 8.596 0.03 1 388 41 41 PHE HA H 4.538 0.03 1 389 41 41 PHE HB2 H 3.116 0.03 2 390 41 41 PHE HB3 H 3.229 0.03 2 391 41 41 PHE CA C 56.770 0.3 1 392 41 41 PHE CB C 40.940 0.3 1 393 41 41 PHE N N 123.640 0.3 1 394 42 42 HIS H H 8.172 0.03 1 395 42 42 HIS HA H 4.272 0.03 1 396 42 42 HIS HB2 H 0.830 0.03 2 397 42 42 HIS HB3 H 2.162 0.03 2 398 42 42 HIS CA C 55.090 0.3 1 399 42 42 HIS CB C 29.020 0.3 1 400 42 42 HIS N N 128.870 0.3 1 401 43 43 LEU H H 8.473 0.03 1 402 43 43 LEU HA H 4.219 0.03 1 403 43 43 LEU HB2 H 0.709 0.03 2 404 43 43 LEU HB3 H 1.611 0.03 2 405 43 43 LEU HD1 H 0.642 0.03 2 406 43 43 LEU HD2 H 0.655 0.03 2 407 43 43 LEU HG H 0.293 0.03 1 408 43 43 LEU CA C 54.000 0.3 1 409 43 43 LEU CB C 44.460 0.3 1 410 43 43 LEU CD1 C 25.091 0.3 1 411 43 43 LEU CD2 C 23.500 0.3 1 412 43 43 LEU CG C 26.403 0.3 1 413 43 43 LEU N N 134.950 0.3 1 414 44 44 THR H H 8.000 0.03 1 415 44 44 THR HA H 4.304 0.03 1 416 44 44 THR HB H 4.364 0.03 1 417 44 44 THR HG2 H 0.288 0.03 1 418 44 44 THR CA C 58.320 0.3 1 419 44 44 THR CB C 72.620 0.3 1 420 44 44 THR CG2 C 19.899 0.3 1 421 44 44 THR N N 116.860 0.3 1 422 45 45 ASN H H 8.974 0.03 1 423 45 45 ASN HA H 4.251 0.03 1 424 45 45 ASN HB2 H 2.666 0.03 2 425 45 45 ASN HB3 H 2.697 0.03 2 426 45 45 ASN HD21 H 7.572 0.03 2 427 45 45 ASN HD22 H 6.780 0.03 2 428 45 45 ASN CA C 57.200 0.3 1 429 45 45 ASN CB C 38.100 0.3 1 430 45 45 ASN N N 118.080 0.3 1 431 45 45 ASN ND2 N 112.675 0.3 1 432 46 46 ASP H H 7.972 0.03 1 433 46 46 ASP HA H 4.627 0.03 1 434 46 46 ASP HB2 H 2.398 0.03 2 435 46 46 ASP HB3 H 2.653 0.03 2 436 46 46 ASP CA C 56.140 0.3 1 437 46 46 ASP CB C 41.660 0.3 1 438 46 46 ASP N N 115.580 0.3 1 439 47 47 THR H H 7.546 0.03 1 440 47 47 THR HA H 4.670 0.03 1 441 47 47 THR HB H 4.884 0.03 1 442 47 47 THR HG2 H 1.012 0.03 1 443 47 47 THR CA C 61.260 0.3 1 444 47 47 THR CB C 70.080 0.3 1 445 47 47 THR CG2 C 22.050 0.3 1 446 47 47 THR N N 109.590 0.3 1 447 48 48 LEU H H 7.508 0.03 1 448 48 48 LEU HA H 4.106 0.03 1 449 48 48 LEU HB2 H 1.615 0.03 2 450 48 48 LEU HB3 H 1.802 0.03 2 451 48 48 LEU HD1 H 1.108 0.03 2 452 48 48 LEU HD2 H 1.071 0.03 2 453 48 48 LEU HG H 1.737 0.03 1 454 48 48 LEU CA C 58.440 0.3 1 455 48 48 LEU CB C 41.620 0.3 1 456 48 48 LEU CD1 C 26.480 0.3 1 457 48 48 LEU CD2 C 23.579 0.3 1 458 48 48 LEU CG C 27.335 0.3 1 459 48 48 LEU N N 124.340 0.3 1 460 49 49 GLY H H 8.831 0.03 1 461 49 49 GLY HA2 H 3.730 0.03 2 462 49 49 GLY HA3 H 3.805 0.03 2 463 49 49 GLY CA C 47.320 0.3 1 464 49 49 GLY N N 106.440 0.3 1 465 50 50 ALA H H 8.069 0.03 1 466 50 50 ALA HA H 3.906 0.03 1 467 50 50 ALA HB H 1.547 0.03 1 468 50 50 ALA CA C 54.950 0.3 1 469 50 50 ALA CB C 17.980 0.3 1 470 50 50 ALA N N 126.340 0.3 1 471 51 51 PHE H H 8.466 0.03 1 472 51 51 PHE HA H 3.428 0.03 1 473 51 51 PHE HB2 H 2.932 0.03 2 474 51 51 PHE HB3 H 3.064 0.03 2 475 51 51 PHE CA C 62.510 0.3 1 476 51 51 PHE CB C 39.150 0.3 1 477 51 51 PHE N N 118.960 0.3 1 478 52 52 MET H H 8.612 0.03 1 479 52 52 MET HA H 4.107 0.03 1 480 52 52 MET HB2 H 2.063 0.03 2 481 52 52 MET HB3 H 2.093 0.03 2 482 52 52 MET HE H 2.316 0.03 1 483 52 52 MET HG2 H 3.087 0.03 2 484 52 52 MET HG3 H 3.087 0.03 2 485 52 52 MET CA C 58.240 0.3 1 486 52 52 MET CB C 33.200 0.3 1 487 52 52 MET CE C 16.554 0.3 1 488 52 52 MET CG C 32.405 0.3 1 489 52 52 MET N N 116.760 0.3 1 490 53 53 ARG H H 7.633 0.03 1 491 53 53 ARG HA H 3.847 0.03 1 492 53 53 ARG HB2 H 1.783 0.03 2 493 53 53 ARG HB3 H 1.889 0.03 2 494 53 53 ARG HD2 H 3.086 0.03 2 495 53 53 ARG HD3 H 3.167 0.03 2 496 53 53 ARG HE H 7.332 0.03 1 497 53 53 ARG HG2 H 1.424 0.03 2 498 53 53 ARG HG3 H 1.677 0.03 2 499 53 53 ARG CA C 58.480 0.3 1 500 53 53 ARG CB C 30.080 0.3 1 501 53 53 ARG CD C 43.466 0.3 1 502 53 53 ARG CG C 26.579 0.3 1 503 53 53 ARG N N 118.820 0.3 1 504 53 53 ARG NE N 113.411 0.3 1 505 54 54 ASP H H 7.113 0.03 1 506 54 54 ASP HA H 4.511 0.03 1 507 54 54 ASP HB2 H 2.196 0.03 2 508 54 54 ASP HB3 H 2.539 0.03 2 509 54 54 ASP CA C 54.890 0.3 1 510 54 54 ASP CB C 41.680 0.3 1 511 54 54 ASP N N 115.130 0.3 1 512 55 55 ASN H H 7.225 0.03 1 513 55 55 ASN HA H 4.734 0.03 1 514 55 55 ASN HB2 H 1.582 0.03 2 515 55 55 ASN HB3 H 1.694 0.03 2 516 55 55 ASN HD21 H 6.511 0.03 2 517 55 55 ASN HD22 H 6.389 0.03 2 518 55 55 ASN CA C 51.980 0.3 1 519 55 55 ASN CB C 39.660 0.3 1 520 55 55 ASN N N 118.680 0.3 1 521 55 55 ASN ND2 N 117.735 0.3 1 522 56 56 ASP H H 8.599 0.03 1 523 56 56 ASP HA H 4.201 0.03 1 524 56 56 ASP HB2 H 2.704 0.03 2 525 56 56 ASP HB3 H 2.704 0.03 2 526 56 56 ASP CA C 53.730 0.3 1 527 56 56 ASP CB C 40.920 0.3 1 528 56 56 ASP N N 123.910 0.3 1 529 57 57 PHE H H 8.064 0.03 1 530 57 57 PHE HA H 4.206 0.03 1 531 57 57 PHE HB2 H 2.577 0.03 2 532 57 57 PHE HB3 H 3.320 0.03 2 533 57 57 PHE CA C 59.180 0.3 1 534 57 57 PHE CB C 37.900 0.3 1 535 57 57 PHE N N 117.360 0.3 1 536 58 58 ASP H H 8.262 0.03 1 537 58 58 ASP HA H 4.747 0.03 1 538 58 58 ASP HB2 H 2.694 0.03 2 539 58 58 ASP HB3 H 2.830 0.03 2 540 58 58 ASP CA C 54.080 0.3 1 541 58 58 ASP CB C 39.931 0.3 1 542 58 58 ASP N N 117.930 0.3 1 543 59 59 THR H H 8.331 0.03 1 544 59 59 THR HA H 4.385 0.03 1 545 59 59 THR HB H 4.303 0.03 1 546 59 59 THR HG2 H 1.234 0.03 1 547 59 59 THR CA C 61.930 0.3 1 548 59 59 THR CB C 70.670 0.3 1 549 59 59 THR CG2 C 20.864 0.3 1 550 59 59 THR N N 121.960 0.3 1 551 60 60 PRO HA H 5.006 0.03 1 552 60 60 PRO HB2 H 2.177 0.03 2 553 60 60 PRO HB3 H 2.347 0.03 2 554 60 60 PRO HD2 H 3.737 0.03 2 555 60 60 PRO HD3 H 4.553 0.03 2 556 60 60 PRO HG2 H 1.860 0.03 2 557 60 60 PRO HG3 H 2.419 0.03 2 558 60 60 PRO CA C 62.740 0.3 1 559 60 60 PRO CB C 32.080 0.3 1 560 60 60 PRO CD C 51.709 0.3 1 561 60 60 PRO CG C 28.857 0.3 1 562 61 61 VAL H H 8.284 0.03 1 563 61 61 VAL HA H 4.579 0.03 1 564 61 61 VAL HB H 1.745 0.03 1 565 61 61 VAL HG1 H 0.691 0.03 2 566 61 61 VAL HG2 H 0.582 0.03 2 567 61 61 VAL CA C 61.190 0.3 1 568 61 61 VAL CB C 35.440 0.3 1 569 61 61 VAL CG1 C 21.428 0.3 1 570 61 61 VAL CG2 C 22.826 0.3 1 571 61 61 VAL N N 123.790 0.3 1 572 62 62 MET H H 9.186 0.03 1 573 62 62 MET HA H 5.264 0.03 1 574 62 62 MET HB2 H 1.589 0.03 2 575 62 62 MET HB3 H 2.184 0.03 2 576 62 62 MET HE H 1.758 0.03 1 577 62 62 MET HG2 H 2.112 0.03 2 578 62 62 MET HG3 H 2.475 0.03 2 579 62 62 MET CA C 53.600 0.3 1 580 62 62 MET CB C 35.190 0.3 1 581 62 62 MET CE C 15.900 0.3 1 582 62 62 MET CG C 31.058 0.3 1 583 62 62 MET N N 123.360 0.3 1 584 63 63 VAL H H 8.871 0.03 1 585 63 63 VAL HA H 4.379 0.03 1 586 63 63 VAL HB H 1.961 0.03 1 587 63 63 VAL HG1 H 0.540 0.03 2 588 63 63 VAL HG2 H 0.714 0.03 2 589 63 63 VAL CA C 61.370 0.3 1 590 63 63 VAL CB C 32.970 0.3 1 591 63 63 VAL CG1 C 21.084 0.3 1 592 63 63 VAL CG2 C 22.933 0.3 1 593 63 63 VAL N N 122.590 0.3 1 594 64 64 MET H H 8.998 0.03 1 595 64 64 MET HA H 5.583 0.03 1 596 64 64 MET HB2 H 1.867 0.03 2 597 64 64 MET HB3 H 1.888 0.03 2 598 64 64 MET HE H 1.731 0.03 1 599 64 64 MET HG2 H 2.200 0.03 2 600 64 64 MET HG3 H 2.823 0.03 2 601 64 64 MET CA C 53.770 0.3 1 602 64 64 MET CB C 38.630 0.3 1 603 64 64 MET CE C 16.880 0.3 1 604 64 64 MET CG C 33.165 0.3 1 605 64 64 MET N N 127.170 0.3 1 606 65 65 CYS H H 8.828 0.03 1 607 65 65 CYS HA H 4.799 0.03 1 608 65 65 CYS HB2 H 2.512 0.03 2 609 65 65 CYS HB3 H 3.177 0.03 2 610 65 65 CYS CA C 57.410 0.3 1 611 65 65 CYS CB C 30.380 0.3 1 612 65 65 CYS N N 124.810 0.3 1 613 66 66 TYR H H 8.106 0.03 1 614 66 66 TYR CA C 57.612 0.3 1 615 66 66 TYR CB C 41.800 0.3 1 616 66 66 TYR N N 122.540 0.3 1 617 67 67 HIS H H 8.966 0.03 1 618 67 67 HIS HA H 5.081 0.03 1 619 67 67 HIS HB2 H 3.287 0.03 2 620 67 67 HIS HB3 H 3.454 0.03 2 621 67 67 HIS CA C 56.110 0.3 1 622 67 67 HIS CB C 31.810 0.3 1 623 67 67 HIS N N 114.768 0.3 1 624 68 68 GLY H H 8.994 0.03 1 625 68 68 GLY HA2 H 4.325 0.03 2 626 68 68 GLY HA3 H 4.630 0.03 2 627 68 68 GLY CA C 45.620 0.3 1 628 68 68 GLY N N 112.420 0.3 1 629 69 69 ASN H H 8.344 0.03 1 630 69 69 ASN HA H 4.931 0.03 1 631 69 69 ASN HB2 H 2.920 0.03 2 632 69 69 ASN HB3 H 3.067 0.03 2 633 69 69 ASN HD21 H 8.062 0.03 2 634 69 69 ASN HD22 H 7.143 0.03 2 635 69 69 ASN CA C 55.490 0.3 1 636 69 69 ASN CB C 39.470 0.3 1 637 69 69 ASN N N 116.500 0.3 1 638 69 69 ASN ND2 N 115.860 0.3 1 639 70 70 SER H H 9.268 0.03 1 640 70 70 SER HA H 4.489 0.03 1 641 70 70 SER HB2 H 4.006 0.03 2 642 70 70 SER HB3 H 4.209 0.03 2 643 70 70 SER CA C 61.980 0.3 1 644 70 70 SER CB C 62.810 0.3 1 645 70 70 SER N N 123.249 0.3 1 646 71 71 SER H H 10.434 0.03 1 647 71 71 SER HA H 3.690 0.03 1 648 71 71 SER HB2 H 3.629 0.03 2 649 71 71 SER HB3 H 3.748 0.03 2 650 71 71 SER CA C 61.160 0.3 1 651 71 71 SER CB C 62.080 0.3 1 652 71 71 SER N N 122.312 0.3 1 653 72 72 LYS H H 7.164 0.03 1 654 72 72 LYS HA H 3.234 0.03 1 655 72 72 LYS HB2 H 1.697 0.03 2 656 72 72 LYS HB3 H 1.739 0.03 2 657 72 72 LYS HD2 H 1.851 0.03 2 658 72 72 LYS HD3 H 1.851 0.03 2 659 72 72 LYS HE2 H 3.243 0.03 2 660 72 72 LYS HE3 H 3.243 0.03 2 661 72 72 LYS HG2 H 1.159 0.03 2 662 72 72 LYS HG3 H 1.676 0.03 2 663 72 72 LYS CA C 60.280 0.3 1 664 72 72 LYS CB C 32.150 0.3 1 665 72 72 LYS CD C 29.746 0.3 1 666 72 72 LYS CE C 42.860 0.3 1 667 72 72 LYS CG C 26.382 0.3 1 668 72 72 LYS N N 122.800 0.3 1 669 73 73 GLY H H 7.650 0.03 1 670 73 73 GLY HA2 H 3.806 0.03 2 671 73 73 GLY HA3 H 3.861 0.03 2 672 73 73 GLY CA C 46.680 0.3 1 673 73 73 GLY N N 106.480 0.3 1 674 74 74 ALA H H 7.208 0.03 1 675 74 74 ALA HA H 4.089 0.03 1 676 74 74 ALA HB H 1.276 0.03 1 677 74 74 ALA CA C 54.410 0.3 1 678 74 74 ALA CB C 20.160 0.3 1 679 74 74 ALA N N 123.930 0.3 1 680 75 75 ALA H H 8.254 0.03 1 681 75 75 ALA HA H 3.788 0.03 1 682 75 75 ALA HB H 0.850 0.03 1 683 75 75 ALA CA C 55.190 0.3 1 684 75 75 ALA CB C 17.220 0.3 1 685 75 75 ALA N N 120.730 0.3 1 686 76 76 GLN H H 7.477 0.03 1 687 76 76 GLN HA H 4.013 0.03 1 688 76 76 GLN HB2 H 2.161 0.03 2 689 76 76 GLN HB3 H 2.375 0.03 2 690 76 76 GLN HE21 H 7.354 0.03 2 691 76 76 GLN HE22 H 6.924 0.03 2 692 76 76 GLN HG2 H 2.507 0.03 2 693 76 76 GLN HG3 H 2.507 0.03 2 694 76 76 GLN CA C 58.920 0.3 1 695 76 76 GLN CB C 28.420 0.3 1 696 76 76 GLN CG C 33.648 0.3 1 697 76 76 GLN N N 116.450 0.3 1 698 76 76 GLN NE2 N 111.548 0.3 1 699 77 77 TYR H H 7.849 0.03 1 700 77 77 TYR HA H 4.134 0.03 1 701 77 77 TYR HB2 H 3.104 0.03 2 702 77 77 TYR HB3 H 3.278 0.03 2 703 77 77 TYR CA C 61.820 0.3 1 704 77 77 TYR CB C 38.100 0.3 1 705 77 77 TYR N N 120.330 0.3 1 706 78 78 LEU H H 8.328 0.03 1 707 78 78 LEU HA H 3.994 0.03 1 708 78 78 LEU HB2 H 1.241 0.03 2 709 78 78 LEU HB3 H 1.977 0.03 2 710 78 78 LEU HD1 H 0.387 0.03 2 711 78 78 LEU HD2 H 0.720 0.03 2 712 78 78 LEU HG H 1.842 0.03 1 713 78 78 LEU CA C 58.620 0.3 1 714 78 78 LEU CB C 41.490 0.3 1 715 78 78 LEU CD1 C 25.656 0.3 1 716 78 78 LEU CD2 C 21.770 0.3 1 717 78 78 LEU CG C 27.215 0.3 1 718 78 78 LEU N N 119.780 0.3 1 719 79 79 LEU H H 8.132 0.03 1 720 79 79 LEU HA H 4.628 0.03 1 721 79 79 LEU HB2 H 1.598 0.03 2 722 79 79 LEU HB3 H 1.911 0.03 2 723 79 79 LEU HD1 H 0.745 0.03 2 724 79 79 LEU HD2 H 0.803 0.03 2 725 79 79 LEU HG H 0.755 0.03 1 726 79 79 LEU CA C 58.060 0.3 1 727 79 79 LEU CB C 41.820 0.3 1 728 79 79 LEU CD1 C 25.636 0.3 1 729 79 79 LEU CD2 C 24.413 0.3 1 730 79 79 LEU CG C 26.753 0.3 1 731 79 79 LEU N N 122.670 0.3 1 732 80 80 GLN H H 8.012 0.03 1 733 80 80 GLN HA H 3.903 0.03 1 734 80 80 GLN HB2 H 2.015 0.03 2 735 80 80 GLN HB3 H 2.185 0.03 2 736 80 80 GLN HE21 H 7.390 0.03 2 737 80 80 GLN HE22 H 7.001 0.03 2 738 80 80 GLN HG2 H 2.373 0.03 2 739 80 80 GLN HG3 H 2.373 0.03 2 740 80 80 GLN CA C 58.230 0.3 1 741 80 80 GLN CB C 27.700 0.3 1 742 80 80 GLN CG C 34.434 0.3 1 743 80 80 GLN N N 119.450 0.3 1 744 80 80 GLN NE2 N 110.309 0.3 1 745 81 81 GLN H H 7.769 0.03 1 746 81 81 GLN HA H 3.928 0.03 1 747 81 81 GLN HB2 H 2.215 0.03 2 748 81 81 GLN HB3 H 2.451 0.03 2 749 81 81 GLN HE21 H 6.722 0.03 2 750 81 81 GLN HE22 H 6.190 0.03 2 751 81 81 GLN HG2 H 2.049 0.03 2 752 81 81 GLN HG3 H 2.317 0.03 2 753 81 81 GLN CA C 55.780 0.3 1 754 81 81 GLN CB C 28.420 0.3 1 755 81 81 GLN CG C 33.481 0.3 1 756 81 81 GLN N N 116.080 0.3 1 757 81 81 GLN NE2 N 114.402 0.3 1 758 82 82 GLY H H 7.207 0.03 1 759 82 82 GLY HA2 H 3.001 0.03 2 760 82 82 GLY HA3 H 3.200 0.03 2 761 82 82 GLY CA C 43.910 0.3 1 762 82 82 GLY N N 102.370 0.3 1 763 83 83 TYR H H 7.427 0.03 1 764 83 83 TYR HA H 4.269 0.03 1 765 83 83 TYR HB2 H 2.368 0.03 2 766 83 83 TYR HB3 H 2.899 0.03 2 767 83 83 TYR CA C 61.730 0.3 1 768 83 83 TYR CB C 37.740 0.3 1 769 83 83 TYR N N 119.540 0.3 1 770 84 84 ASP H H 7.630 0.03 1 771 84 84 ASP HA H 4.444 0.03 1 772 84 84 ASP HB2 H 2.628 0.03 2 773 84 84 ASP HB3 H 2.628 0.03 2 774 84 84 ASP CA C 56.690 0.3 1 775 84 84 ASP CB C 43.200 0.3 1 776 84 84 ASP N N 121.470 0.3 1 777 85 85 VAL H H 9.246 0.03 1 778 85 85 VAL HA H 4.055 0.03 1 779 85 85 VAL HB H 1.809 0.03 1 780 85 85 VAL HG1 H 0.681 0.03 2 781 85 85 VAL HG2 H 0.831 0.03 2 782 85 85 VAL CA C 62.380 0.3 1 783 85 85 VAL CB C 33.730 0.3 1 784 85 85 VAL CG1 C 21.868 0.3 1 785 85 85 VAL CG2 C 20.834 0.3 1 786 85 85 VAL N N 120.720 0.3 1 787 86 86 VAL H H 7.448 0.03 1 788 86 86 VAL HA H 5.081 0.03 1 789 86 86 VAL HB H 1.559 0.03 1 790 86 86 VAL HG1 H 0.718 0.03 2 791 86 86 VAL HG2 H 0.932 0.03 2 792 86 86 VAL CA C 59.670 0.3 1 793 86 86 VAL CB C 35.820 0.3 1 794 86 86 VAL CG1 C 22.492 0.3 1 795 86 86 VAL CG2 C 22.866 0.3 1 796 86 86 VAL N N 123.580 0.3 1 797 87 87 TYR H H 9.224 0.03 1 798 87 87 TYR HA H 5.923 0.03 1 799 87 87 TYR HB2 H 2.443 0.03 2 800 87 87 TYR HB3 H 2.943 0.03 2 801 87 87 TYR CA C 55.080 0.3 1 802 87 87 TYR CB C 42.550 0.3 1 803 87 87 TYR N N 121.720 0.3 1 804 88 88 SER H H 8.830 0.03 1 805 88 88 SER HA H 4.861 0.03 1 806 88 88 SER HB2 H 3.119 0.03 2 807 88 88 SER HB3 H 4.005 0.03 2 808 88 88 SER CA C 56.660 0.3 1 809 88 88 SER CB C 65.040 0.3 1 810 88 88 SER N N 115.340 0.3 1 811 89 89 ILE H H 7.943 0.03 1 812 89 89 ILE HA H 4.557 0.03 1 813 89 89 ILE HB H 1.748 0.03 1 814 89 89 ILE HD1 H 0.677 0.03 1 815 89 89 ILE HG12 H 0.677 0.03 1 816 89 89 ILE HG13 H 1.473 0.03 1 817 89 89 ILE HG2 H 0.865 0.03 1 818 89 89 ILE CA C 60.920 0.3 1 819 89 89 ILE CB C 38.200 0.3 1 820 89 89 ILE CD1 C 15.652 0.3 1 821 89 89 ILE CG1 C 27.895 0.3 1 822 89 89 ILE CG2 C 17.943 0.3 1 823 89 89 ILE N N 126.010 0.3 1 824 90 90 ASP H H 9.450 0.03 1 825 90 90 ASP HA H 4.567 0.03 1 826 90 90 ASP HB2 H 2.532 0.03 2 827 90 90 ASP HB3 H 2.614 0.03 2 828 90 90 ASP CA C 56.300 0.3 1 829 90 90 ASP CB C 40.240 0.3 1 830 90 90 ASP N N 134.750 0.3 1 831 91 91 GLY H H 8.481 0.03 1 832 91 91 GLY HA2 H 3.646 0.03 2 833 91 91 GLY HA3 H 4.279 0.03 2 834 91 91 GLY CA C 46.040 0.3 1 835 91 91 GLY N N 112.160 0.3 1 836 92 92 GLY H H 7.477 0.03 1 837 92 92 GLY HA2 H 3.689 0.03 2 838 92 92 GLY HA3 H 3.901 0.03 2 839 92 92 GLY CA C 46.260 0.3 1 840 92 92 GLY N N 104.590 0.3 1 841 93 93 PHE H H 8.985 0.03 1 842 93 93 PHE HA H 4.554 0.03 1 843 93 93 PHE HB2 H 2.669 0.03 2 844 93 93 PHE HB3 H 3.019 0.03 2 845 93 93 PHE CA C 61.150 0.3 1 846 93 93 PHE CB C 38.880 0.3 1 847 93 93 PHE N N 121.880 0.3 1 848 94 94 GLU H H 8.219 0.03 1 849 94 94 GLU HA H 3.826 0.03 1 850 94 94 GLU HB2 H 1.978 0.03 2 851 94 94 GLU HB3 H 2.186 0.03 2 852 94 94 GLU HG2 H 2.243 0.03 2 853 94 94 GLU HG3 H 2.339 0.03 2 854 94 94 GLU CA C 59.850 0.3 1 855 94 94 GLU CB C 29.500 0.3 1 856 94 94 GLU CG C 36.186 0.3 1 857 94 94 GLU N N 118.610 0.3 1 858 95 95 ALA H H 7.257 0.03 1 859 95 95 ALA HA H 4.102 0.03 1 860 95 95 ALA HB H 1.496 0.03 1 861 95 95 ALA CA C 54.410 0.3 1 862 95 95 ALA CB C 19.020 0.3 1 863 95 95 ALA N N 119.150 0.3 1 864 96 96 TRP H H 8.059 0.03 1 865 96 96 TRP HA H 3.772 0.03 1 866 96 96 TRP HB2 H 3.155 0.03 2 867 96 96 TRP HB3 H 3.287 0.03 2 868 96 96 TRP HE1 H 9.793 0.03 1 869 96 96 TRP CA C 61.480 0.3 1 870 96 96 TRP CB C 28.940 0.3 1 871 96 96 TRP N N 121.080 0.3 1 872 96 96 TRP NE1 N 129.111 0.3 1 873 97 97 GLN H H 8.538 0.03 1 874 97 97 GLN HA H 3.333 0.03 1 875 97 97 GLN HB2 H 1.325 0.03 2 876 97 97 GLN HB3 H 1.494 0.03 2 877 97 97 GLN HE21 H 7.387 0.03 2 878 97 97 GLN HE22 H 6.899 0.03 2 879 97 97 GLN HG2 H 2.115 0.03 2 880 97 97 GLN HG3 H 2.140 0.03 2 881 97 97 GLN CA C 58.370 0.3 1 882 97 97 GLN CB C 27.430 0.3 1 883 97 97 GLN CG C 33.765 0.3 1 884 97 97 GLN N N 116.040 0.3 1 885 97 97 GLN NE2 N 111.110 0.3 1 886 98 98 ARG H H 6.830 0.03 1 887 98 98 ARG HA H 3.847 0.03 1 888 98 98 ARG HB2 H 1.719 0.03 2 889 98 98 ARG HB3 H 1.767 0.03 2 890 98 98 ARG HD2 H 3.127 0.03 2 891 98 98 ARG HD3 H 3.127 0.03 2 892 98 98 ARG HG2 H 1.478 0.03 2 893 98 98 ARG HG3 H 1.658 0.03 2 894 98 98 ARG CA C 58.340 0.3 1 895 98 98 ARG CB C 30.530 0.3 1 896 98 98 ARG CD C 43.302 0.3 1 897 98 98 ARG CG C 27.568 0.3 1 898 98 98 ARG N N 114.950 0.3 1 899 99 99 GLN H H 7.196 0.03 1 900 99 99 GLN HA H 3.677 0.03 1 901 99 99 GLN HB2 H 0.821 0.03 2 902 99 99 GLN HB3 H 1.243 0.03 2 903 99 99 GLN HE21 H 6.908 0.03 2 904 99 99 GLN HE22 H 6.589 0.03 2 905 99 99 GLN HG2 H 1.469 0.03 2 906 99 99 GLN HG3 H 1.542 0.03 2 907 99 99 GLN CA C 57.300 0.3 1 908 99 99 GLN CB C 29.670 0.3 1 909 99 99 GLN CG C 34.153 0.3 1 910 99 99 GLN N N 116.480 0.3 1 911 99 99 GLN NE2 N 110.513 0.3 1 912 100 100 PHE H H 8.265 0.03 1 913 100 100 PHE HA H 4.809 0.03 1 914 100 100 PHE HB2 H 1.542 0.03 2 915 100 100 PHE HB3 H 2.458 0.03 2 916 100 100 PHE CA C 54.880 0.3 1 917 100 100 PHE CB C 38.150 0.3 1 918 100 100 PHE N N 116.580 0.3 1 919 101 101 PRO HA H 4.231 0.03 1 920 101 101 PRO HB2 H 1.904 0.03 2 921 101 101 PRO HB3 H 2.369 0.03 2 922 101 101 PRO HD2 H 2.923 0.03 2 923 101 101 PRO HD3 H 3.298 0.03 2 924 101 101 PRO HG2 H 1.793 0.03 2 925 101 101 PRO HG3 H 1.889 0.03 2 926 101 101 PRO CA C 65.200 0.3 1 927 101 101 PRO CB C 31.210 0.3 1 928 101 101 PRO CD C 50.086 0.3 1 929 101 101 PRO CG C 27.190 0.3 1 930 102 102 ALA H H 8.431 0.03 1 931 102 102 ALA HA H 4.520 0.03 1 932 102 102 ALA HB H 1.483 0.03 1 933 102 102 ALA CA C 52.890 0.3 1 934 102 102 ALA CB C 18.620 0.3 1 935 102 102 ALA N N 118.280 0.3 1 936 103 103 GLU H H 8.125 0.03 1 937 103 103 GLU HA H 4.623 0.03 1 938 103 103 GLU HB2 H 2.127 0.03 2 939 103 103 GLU HB3 H 2.901 0.03 2 940 103 103 GLU HG2 H 2.117 0.03 2 941 103 103 GLU HG3 H 2.194 0.03 2 942 103 103 GLU CA C 55.330 0.3 1 943 103 103 GLU CB C 28.720 0.3 1 944 103 103 GLU CG C 36.485 0.3 1 945 103 103 GLU N N 121.090 0.3 1 946 104 104 VAL H H 7.052 0.03 1 947 104 104 VAL HA H 4.533 0.03 1 948 104 104 VAL HB H 1.844 0.03 1 949 104 104 VAL HG1 H 0.581 0.03 2 950 104 104 VAL HG2 H 1.020 0.03 2 951 104 104 VAL CA C 61.280 0.3 1 952 104 104 VAL CB C 34.810 0.3 1 953 104 104 VAL CG1 C 21.128 0.3 1 954 104 104 VAL CG2 C 22.283 0.3 1 955 104 104 VAL N N 121.970 0.3 1 956 105 105 ALA H H 8.773 0.03 1 957 105 105 ALA HA H 4.291 0.03 1 958 105 105 ALA HB H 0.925 0.03 1 959 105 105 ALA CA C 49.550 0.3 1 960 105 105 ALA CB C 22.710 0.3 1 961 105 105 ALA N N 129.580 0.3 1 962 106 106 TYR H H 8.133 0.03 1 963 106 106 TYR HA H 4.289 0.03 1 964 106 106 TYR HB2 H 2.583 0.03 2 965 106 106 TYR HB3 H 3.050 0.03 2 966 106 106 TYR CA C 57.050 0.3 1 967 106 106 TYR CB C 41.560 0.3 1 968 106 106 TYR N N 116.530 0.3 1 969 107 107 GLY H H 8.835 0.03 1 970 107 107 GLY HA2 H 3.768 0.03 2 971 107 107 GLY HA3 H 4.277 0.03 2 972 107 107 GLY CA C 44.510 0.3 1 973 107 107 GLY N N 110.580 0.3 1 974 108 108 ALA H H 7.849 0.03 1 975 108 108 ALA HA H 4.167 0.03 1 976 108 108 ALA HB H 1.310 0.03 1 977 108 108 ALA CA C 53.900 0.3 1 978 108 108 ALA CB C 20.030 0.3 1 979 108 108 ALA N N 126.410 0.3 1 stop_ save_