data_7324 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of mouse SelW ; _BMRB_accession_number 7324 _BMRB_flat_file_name bmr7324.str _Entry_type original _Submission_date 2006-10-26 _Accession_date 2006-10-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Cys10Ser/Sec13Cys variant of mouse Selenoprotein W (selW)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aachmann Finn L. . 2 Fomenko Dmitri E. . 3 Soragni Alice . . 4 Gladyshev Vadim N. . 5 Dikiy Alexander . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 539 "13C chemical shifts" 360 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'complete entry citation' 2006-11-06 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of selenoprotein W and NMR analysis of its interaction with 14-3-3 proteins.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17928294 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aachmann Finn L. . 2 Fomenko Dmitri E. . 3 Soragni Alice . . 4 Gladyshev Vadim N. . 5 Dikiy Alexander . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 282 _Journal_issue 51 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 37036 _Page_last 37044 _Year 2007 _Details . loop_ _Keyword NMR selenoprotein SelW stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SelW _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SelW $Selenoprotein_W stop_ _System_molecular_weight 10463 _System_physical_state native _System_oligomer_state 'protein monomer' _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'May be involved in a redox-related process' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Selenoprotein_W _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SelW _Molecular_mass 10463 _Mol_thiol_state 'all free' loop_ _Biological_function 'May be involved in a redox-related process' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; MALAVRVVYSGACGYKPKYL QLKEKLEHEFPGCLDICGEG TPQVTGFFEVTVAGKLVHSK KRGDGYVDTESKFRKLVTAI KAALAQCQLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 LEU 4 ALA 5 VAL 6 ARG 7 VAL 8 VAL 9 TYR 10 SER 11 GLY 12 ALA 13 CYS 14 GLY 15 TYR 16 LYS 17 PRO 18 LYS 19 TYR 20 LEU 21 GLN 22 LEU 23 LYS 24 GLU 25 LYS 26 LEU 27 GLU 28 HIS 29 GLU 30 PHE 31 PRO 32 GLY 33 CYS 34 LEU 35 ASP 36 ILE 37 CYS 38 GLY 39 GLU 40 GLY 41 THR 42 PRO 43 GLN 44 VAL 45 THR 46 GLY 47 PHE 48 PHE 49 GLU 50 VAL 51 THR 52 VAL 53 ALA 54 GLY 55 LYS 56 LEU 57 VAL 58 HIS 59 SER 60 LYS 61 LYS 62 ARG 63 GLY 64 ASP 65 GLY 66 TYR 67 VAL 68 ASP 69 THR 70 GLU 71 SER 72 LYS 73 PHE 74 ARG 75 LYS 76 LEU 77 VAL 78 THR 79 ALA 80 ILE 81 LYS 82 ALA 83 ALA 84 LEU 85 ALA 86 GLN 87 CYS 88 GLN 89 LEU 90 GLU 91 HIS 92 HIS 93 HIS 94 HIS 95 HIS 96 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-25 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 2NPB "Nmr Solution Structure Of Mouse Selw" 100.00 96 100.00 100.00 1.00e-62 DBJ BAC55247 "unnamed protein product [Mus musculus]" 91.67 88 97.73 97.73 6.84e-54 DBJ BAC55256 "unnamed protein product [Mus musculus]" 91.67 88 97.73 97.73 6.84e-54 GB AAB69860 "selenoprotein W [Mus musculus]" 91.67 88 97.73 97.73 6.84e-54 GB AAC52255 "selenoprotein W [Rattus norvegicus]" 91.67 88 97.73 97.73 6.84e-54 GB AAC53317 "selenoprotein W [Mus musculus]" 91.67 88 97.73 97.73 6.84e-54 GB AAF64481 "selenoprotein W [Mus musculus]" 91.67 88 97.73 97.73 6.84e-54 GB AAH52719 "Selenoprotein W, muscle 1 [Mus musculus]" 91.67 88 97.73 97.73 6.84e-54 REF NP_033182 "selenoprotein W [Mus musculus]" 91.67 88 97.73 97.73 6.84e-54 REF NP_037159 "selenoprotein W [Rattus norvegicus]" 91.67 88 97.73 97.73 6.84e-54 REF XP_005139276 "PREDICTED: LOW QUALITY PROTEIN: selenoprotein W, 1 [Mesocricetus auratus]" 91.67 88 97.73 97.73 6.84e-54 REF XP_005372482 "PREDICTED: LOW QUALITY PROTEIN: selenoprotein W, 1 [Microtus ochrogaster]" 91.67 93 97.73 97.73 5.41e-54 SP P63300 "RecName: Full=Selenoprotein W; Short=SelW [Mus musculus]" 91.67 88 97.73 97.73 6.84e-54 SP P63301 "RecName: Full=Selenoprotein W; Short=SelW [Rattus norvegicus]" 91.67 88 97.73 97.73 6.84e-54 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 _Gene_mnemonic $Selenoprotein_W Mouse 10090 Eukaryota Metazoa Mus musculus C57BL/6 Sepw1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $Selenoprotein_W 'recombinant technology' 'E. coli' Escherichia coli ER2566 Plasmid pFA6 'With 6xHis-tag' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '25 mM phosphate buffer, 50 mM NaCl, 2.5 mM DTT in 90%/10% H2O/D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Selenoprotein_W 1 mM 0.9 1.1 '[U-98% 13C; U-99% 15N]' 'phosphate buffer' 25 mM . . . NaCl 50 mM . . . DTT 2.5 mM . . . H2O 90 % . . . D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.4 loop_ _Task 'data analysis' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avence AV' _Field_strength 600 _Details 'Cryoprobe-TXI probe' save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_1H13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C_HSQC _Sample_label $sample_1 save_ save_2D_1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H_NOESY _Sample_label $sample_1 save_ save_2D_1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H_TOCSY _Sample_label $sample_1 save_ save_2D_1H_IP-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H_IP-COSY _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_1 save_ save_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_CACBNH_12 _Saveframe_category NMR_applied_experiment _Experiment_name CACBNH _Sample_label $sample_1 save_ save_CACB(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name CACB(CO)NH _Sample_label $sample_1 save_ save_HAHBNH_14 _Saveframe_category NMR_applied_experiment _Experiment_name HAHBNH _Sample_label $sample_1 save_ save_HAHB(CO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name HAHB(CO)NH _Sample_label $sample_1 save_ save_HCCH-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HCCH-COSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_1 save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_1H_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_1H_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_1H_IP-COSY _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H IP-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_15N-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_13C-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HN(CO)CA _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HN(CA)CO _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_CACBNH _Saveframe_category NMR_applied_experiment _Experiment_name CACBNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_CACB(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name CACB(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HAHBNH _Saveframe_category NMR_applied_experiment _Experiment_name HAHBNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HAHB(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name HAHB(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-COSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '90%/10% H2O/D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.1 0.05 pH temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _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 0.0 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $DSS _Mol_system_component_name SelW _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 2 2 ALA HA H 3.962 0.02 1 2 2 2 ALA HB H 1.204 0.02 1 3 2 2 ALA CA C 51.316 0.2 1 4 2 2 ALA CB C 19.020 0.2 1 5 3 3 LEU H H 7.921 0.02 1 6 3 3 LEU HA H 4.299 0.02 1 7 3 3 LEU HB2 H 1.704 0.02 1 8 3 3 LEU HB3 H 1.383 0.02 1 9 3 3 LEU HG H 1.409 0.02 1 10 3 3 LEU HD1 H 0.860 0.02 1 11 3 3 LEU HD2 H 0.625 0.02 1 12 3 3 LEU C C 175.562 0.2 1 13 3 3 LEU CA C 54.739 0.2 1 14 3 3 LEU CB C 43.100 0.2 1 15 3 3 LEU CG C 26.747 0.2 1 16 3 3 LEU CD1 C 24.878 0.2 1 17 3 3 LEU CD2 C 27.089 0.2 1 18 3 3 LEU N N 122.790 0.2 1 19 4 4 ALA H H 8.849 0.02 1 20 4 4 ALA HA H 4.724 0.02 1 21 4 4 ALA HB H 1.357 0.02 1 22 4 4 ALA C C 176.939 0.2 1 23 4 4 ALA CA C 53.031 0.2 1 24 4 4 ALA CB C 18.985 0.2 1 25 4 4 ALA N N 131.816 0.2 1 26 5 5 VAL H H 8.586 0.02 1 27 5 5 VAL HA H 4.865 0.02 1 28 5 5 VAL HB H 1.931 0.02 1 29 5 5 VAL HG1 H 0.868 0.02 1 30 5 5 VAL HG2 H 0.774 0.02 1 31 5 5 VAL C C 174.548 0.2 1 32 5 5 VAL CA C 61.018 0.2 1 33 5 5 VAL CB C 34.113 0.2 1 34 5 5 VAL CG1 C 21.180 0.2 1 35 5 5 VAL CG2 C 19.884 0.2 1 36 5 5 VAL N N 127.503 0.2 1 37 6 6 ARG H H 8.860 0.02 1 38 6 6 ARG HA H 5.417 0.02 1 39 6 6 ARG HB2 H 1.677 0.02 1 40 6 6 ARG HB3 H 1.641 0.02 1 41 6 6 ARG HG2 H 1.496 0.02 1 42 6 6 ARG HG3 H 1.271 0.02 1 43 6 6 ARG HD2 H 3.085 0.02 1 44 6 6 ARG HD3 H 3.020 0.02 1 45 6 6 ARG HE H 7.178 0.02 1 46 6 6 ARG HH11 H 6.590 0.02 1 47 6 6 ARG HH21 H 6.584 0.02 1 48 6 6 ARG C C 174.823 0.2 1 49 6 6 ARG CA C 53.553 0.2 1 50 6 6 ARG CB C 32.689 0.2 1 51 6 6 ARG CG C 27.466 0.2 1 52 6 6 ARG CD C 43.105 0.2 1 53 6 6 ARG N N 128.918 0.2 1 54 6 6 ARG NE N 121.723 0.2 1 55 6 6 ARG NH1 N 108.691 0.2 1 56 6 6 ARG NH2 N 109.266 0.2 1 57 7 7 VAL H H 8.663 0.02 1 58 7 7 VAL HA H 5.173 0.02 1 59 7 7 VAL HB H 2.016 0.02 1 60 7 7 VAL HG1 H 0.956 0.02 1 61 7 7 VAL HG2 H 0.368 0.02 1 62 7 7 VAL C C 174.565 0.2 1 63 7 7 VAL CA C 59.992 0.2 1 64 7 7 VAL CB C 33.101 0.2 1 65 7 7 VAL CG1 C 20.581 0.2 1 66 7 7 VAL CG2 C 21.133 0.2 1 67 7 7 VAL N N 124.880 0.2 1 68 8 8 VAL H H 8.828 0.02 1 69 8 8 VAL HA H 4.762 0.02 1 70 8 8 VAL HB H 1.773 0.02 1 71 8 8 VAL HG1 H 0.822 0.02 1 72 8 8 VAL HG2 H 0.715 0.02 1 73 8 8 VAL C C 175.184 0.2 1 74 8 8 VAL CA C 61.061 0.2 1 75 8 8 VAL CB C 33.173 0.2 1 76 8 8 VAL CG1 C 20.797 0.2 1 77 8 8 VAL CG2 C 21.461 0.2 1 78 8 8 VAL N N 129.654 0.2 1 79 9 9 TYR H H 8.387 0.02 1 80 9 9 TYR HA H 5.603 0.02 1 81 9 9 TYR HB2 H 3.431 0.02 1 82 9 9 TYR HB3 H 2.533 0.02 1 83 9 9 TYR HD1 H 6.705 0.02 1 84 9 9 TYR HD2 H 6.705 0.02 1 85 9 9 TYR HE1 H 6.541 0.02 1 86 9 9 TYR HE2 H 6.541 0.02 1 87 9 9 TYR C C 173.928 0.2 1 88 9 9 TYR CA C 53.350 0.2 1 89 9 9 TYR CB C 42.202 0.2 1 90 9 9 TYR N N 124.052 0.2 1 91 10 10 SER H H 7.861 0.02 1 92 10 10 SER HA H 4.298 0.02 1 93 10 10 SER HB2 H 3.171 0.02 1 94 10 10 SER HB3 H 2.919 0.02 1 95 10 10 SER C C 177.231 0.2 1 96 10 10 SER CA C 59.241 0.2 1 97 10 10 SER CB C 63.265 0.2 1 98 10 10 SER N N 116.128 0.2 1 99 11 11 GLY H H 7.998 0.02 1 100 11 11 GLY HA2 H 4.187 0.02 1 101 11 11 GLY HA3 H 3.736 0.02 1 102 11 11 GLY C C 174.943 0.2 1 103 11 11 GLY CA C 46.392 0.2 1 104 11 11 GLY N N 113.590 0.2 1 105 12 12 ALA H H 7.997 0.02 1 106 12 12 ALA HA H 4.423 0.02 1 107 12 12 ALA HB H 1.464 0.02 1 108 12 12 ALA CA C 52.202 0.2 1 109 12 12 ALA CB C 19.980 0.2 1 110 12 12 ALA N N 123.933 0.2 1 111 13 13 CYS H H 8.345 0.02 1 112 13 13 CYS HA H 4.408 0.02 1 113 13 13 CYS HB2 H 2.983 0.02 1 114 13 13 CYS HB3 H 2.653 0.02 1 115 13 13 CYS C C 175.826 0.2 1 116 13 13 CYS CA C 59.947 0.2 1 117 13 13 CYS CB C 27.269 0.2 1 118 13 13 CYS N N 118.798 0.2 1 119 14 14 GLY H H 8.834 0.02 1 120 14 14 GLY HA2 H 4.270 0.02 1 121 14 14 GLY HA3 H 3.843 0.02 1 122 14 14 GLY C C 175.821 0.2 1 123 14 14 GLY CA C 45.852 0.2 1 124 14 14 GLY N N 111.671 0.2 1 125 15 15 TYR H H 7.896 0.02 1 126 15 15 TYR HA H 4.453 0.02 1 127 15 15 TYR HB2 H 3.794 0.02 1 128 15 15 TYR HB3 H 3.369 0.02 1 129 15 15 TYR HD1 H 6.725 0.02 1 130 15 15 TYR HD2 H 6.725 0.02 1 131 15 15 TYR HE1 H 6.133 0.02 1 132 15 15 TYR HE2 H 6.133 0.02 1 133 15 15 TYR C C 170.195 0.2 1 134 15 15 TYR CA C 60.676 0.2 1 135 15 15 TYR CB C 39.416 0.2 1 136 15 15 TYR N N 120.560 0.2 1 137 16 16 LYS H H 9.094 0.02 1 138 16 16 LYS HA H 3.600 0.02 1 139 16 16 LYS HB2 H 2.087 0.02 1 140 16 16 LYS HB3 H 2.028 0.02 1 141 16 16 LYS HG2 H 1.445 0.02 1 142 16 16 LYS HG3 H 1.383 0.02 1 143 16 16 LYS HD2 H 1.837 0.02 1 144 16 16 LYS HE2 H 3.025 0.02 1 145 16 16 LYS CA C 61.881 0.2 1 146 16 16 LYS CB C 29.575 0.2 1 147 16 16 LYS CG C 25.687 0.2 1 148 16 16 LYS CD C 30.085 0.2 1 149 16 16 LYS CE C 42.474 0.2 1 150 16 16 LYS N N 122.583 0.2 1 151 17 17 PRO HA H 4.167 0.02 1 152 17 17 PRO HB2 H 2.295 0.02 1 153 17 17 PRO HB3 H 1.677 0.02 1 154 17 17 PRO HG2 H 2.059 0.02 1 155 17 17 PRO HG3 H 1.951 0.02 1 156 17 17 PRO HD2 H 3.743 0.02 1 157 17 17 PRO HD3 H 3.560 0.02 1 158 17 17 PRO C C 179.072 0.2 1 159 17 17 PRO CA C 66.351 0.2 1 160 17 17 PRO CB C 30.921 0.2 1 161 17 17 PRO CG C 28.053 0.2 1 162 17 17 PRO CD C 49.822 0.2 1 163 18 18 LYS H H 6.936 0.02 1 164 18 18 LYS HA H 3.921 0.02 1 165 18 18 LYS HB2 H 1.943 0.02 1 166 18 18 LYS HB3 H 1.906 0.02 1 167 18 18 LYS HG2 H 1.008 0.02 1 168 18 18 LYS HG3 H 1.008 0.02 1 169 18 18 LYS HD2 H 1.264 0.02 1 170 18 18 LYS HD3 H 1.264 0.02 1 171 18 18 LYS HE2 H 3.377 0.02 1 172 18 18 LYS HE3 H 3.377 0.02 1 173 18 18 LYS C C 180.689 0.2 1 174 18 18 LYS CA C 58.767 0.2 1 175 18 18 LYS CB C 32.053 0.2 1 176 18 18 LYS CG C 25.279 0.2 1 177 18 18 LYS N N 115.694 0.2 1 178 19 19 TYR H H 7.894 0.02 1 179 19 19 TYR HA H 4.385 0.02 1 180 19 19 TYR HB2 H 2.822 0.02 1 181 19 19 TYR HB3 H 2.614 0.02 1 182 19 19 TYR HD1 H 6.722 0.02 1 183 19 19 TYR HD2 H 6.722 0.02 1 184 19 19 TYR HE1 H 6.562 0.02 1 185 19 19 TYR HE2 H 6.562 0.02 1 186 19 19 TYR C C 175.356 0.2 1 187 19 19 TYR CA C 61.033 0.2 1 188 19 19 TYR CB C 36.930 0.2 1 189 19 19 TYR N N 123.538 0.2 1 190 20 20 LEU H H 8.270 0.02 1 191 20 20 LEU HA H 3.321 0.02 1 192 20 20 LEU HB2 H 1.731 0.02 1 193 20 20 LEU HB3 H 1.342 0.02 1 194 20 20 LEU HG H 1.638 0.02 1 195 20 20 LEU HD1 H 0.870 0.02 1 196 20 20 LEU HD2 H 0.793 0.02 1 197 20 20 LEU C C 180.069 0.2 1 198 20 20 LEU CA C 57.787 0.2 1 199 20 20 LEU CB C 40.810 0.2 1 200 20 20 LEU CG C 26.629 0.2 1 201 20 20 LEU CD1 C 25.837 0.2 1 202 20 20 LEU CD2 C 22.261 0.2 1 203 20 20 LEU N N 120.549 0.2 1 204 21 21 GLN H H 7.988 0.02 1 205 21 21 GLN HA H 3.961 0.02 1 206 21 21 GLN HB2 H 1.959 0.02 1 207 21 21 GLN HB3 H 1.908 0.02 1 208 21 21 GLN HG2 H 2.413 0.02 1 209 21 21 GLN HG3 H 2.178 0.02 1 210 21 21 GLN HE21 H 6.833 0.02 1 211 21 21 GLN HE22 H 7.475 0.02 1 212 21 21 GLN C C 178.212 0.2 1 213 21 21 GLN CA C 58.488 0.2 1 214 21 21 GLN CB C 28.456 0.2 1 215 21 21 GLN CG C 33.888 0.2 1 216 21 21 GLN N N 118.742 0.2 1 217 21 21 GLN NE2 N 112.725 0.2 1 218 22 22 LEU H H 7.478 0.02 1 219 22 22 LEU HA H 4.120 0.02 1 220 22 22 LEU HB2 H 2.121 0.02 1 221 22 22 LEU HB3 H 1.753 0.02 1 222 22 22 LEU HG H 1.630 0.02 1 223 22 22 LEU HD1 H 1.147 0.02 1 224 22 22 LEU HD2 H 1.057 0.02 1 225 22 22 LEU C C 177.696 0.2 1 226 22 22 LEU CA C 57.791 0.2 1 227 22 22 LEU CB C 41.444 0.2 1 228 22 22 LEU CG C 27.598 0.2 1 229 22 22 LEU CD1 C 23.044 0.2 1 230 22 22 LEU CD2 C 26.983 0.2 1 231 22 22 LEU N N 121.945 0.2 1 232 23 23 LYS H H 8.606 0.02 1 233 23 23 LYS HA H 3.712 0.02 1 234 23 23 LYS HB2 H 1.649 0.02 1 235 23 23 LYS HB3 H 1.215 0.02 1 236 23 23 LYS HG2 H 1.575 0.02 1 237 23 23 LYS HG3 H 1.140 0.02 1 238 23 23 LYS HD2 H 1.140 0.02 1 239 23 23 LYS HD3 H 1.575 0.02 1 240 23 23 LYS HE2 H 2.954 0.02 1 241 23 23 LYS HE3 H 3.047 0.02 1 242 23 23 LYS C C 177.059 0.2 1 243 23 23 LYS CA C 60.241 0.2 1 244 23 23 LYS CB C 33.071 0.2 1 245 23 23 LYS CG C 24.472 0.2 1 246 23 23 LYS CD C 29.681 0.2 1 247 23 23 LYS CE C 42.078 0.2 1 248 23 23 LYS N N 120.535 0.2 1 249 24 24 GLU H H 7.637 0.02 1 250 24 24 GLU HA H 3.997 0.02 1 251 24 24 GLU HB2 H 2.004 0.02 1 252 24 24 GLU HB3 H 1.962 0.02 1 253 24 24 GLU HG2 H 2.278 0.02 1 254 24 24 GLU HG3 H 2.153 0.02 1 255 24 24 GLU C C 179.313 0.2 1 256 24 24 GLU CA C 59.249 0.2 1 257 24 24 GLU CB C 29.398 0.2 1 258 24 24 GLU CG C 35.774 0.2 1 259 24 24 GLU N N 117.225 0.2 1 260 25 25 LYS H H 7.812 0.02 1 261 25 25 LYS HA H 3.990 0.02 1 262 25 25 LYS HB2 H 1.755 0.02 1 263 25 25 LYS HB3 H 1.712 0.02 1 264 25 25 LYS HG2 H 1.479 0.02 1 265 25 25 LYS HG3 H 1.105 0.02 1 266 25 25 LYS HD2 H 1.264 0.02 1 267 25 25 LYS HD3 H 0.932 0.02 1 268 25 25 LYS HE2 H 2.119 0.02 1 269 25 25 LYS HE3 H 1.964 0.02 1 270 25 25 LYS C C 180.947 0.2 1 271 25 25 LYS CA C 59.890 0.2 1 272 25 25 LYS CB C 33.110 0.2 1 273 25 25 LYS CG C 25.281 0.2 1 274 25 25 LYS CD C 29.037 0.2 1 275 25 25 LYS CE C 40.581 0.2 1 276 25 25 LYS N N 120.113 0.2 1 277 26 26 LEU H H 8.852 0.02 1 278 26 26 LEU HA H 4.284 0.02 1 279 26 26 LEU HB2 H 2.167 0.02 1 280 26 26 LEU HB3 H 2.064 0.02 1 281 26 26 LEU HG H 1.276 0.02 1 282 26 26 LEU HD1 H 0.823 0.02 1 283 26 26 LEU HD2 H 0.775 0.02 1 284 26 26 LEU C C 178.814 0.2 1 285 26 26 LEU CA C 58.114 0.2 1 286 26 26 LEU CB C 42.483 0.2 1 287 26 26 LEU CD1 C 22.718 0.2 1 288 26 26 LEU CD2 C 25.697 0.2 1 289 26 26 LEU N N 120.269 0.2 1 290 27 27 GLU H H 8.555 0.02 1 291 27 27 GLU HA H 4.004 0.02 1 292 27 27 GLU HB2 H 2.125 0.02 1 293 27 27 GLU HB3 H 1.952 0.02 1 294 27 27 GLU HG2 H 2.573 0.02 1 295 27 27 GLU HG3 H 2.356 0.02 1 296 27 27 GLU C C 178.693 0.2 1 297 27 27 GLU CA C 59.325 0.2 1 298 27 27 GLU CB C 28.940 0.2 1 299 27 27 GLU CG C 36.747 0.2 1 300 27 27 GLU N N 119.395 0.2 1 301 28 28 HIS H H 7.740 0.02 1 302 28 28 HIS HA H 4.279 0.02 1 303 28 28 HIS HB2 H 3.335 0.02 1 304 28 28 HIS HB3 H 3.294 0.02 1 305 28 28 HIS HD1 H 7.326 0.02 1 306 28 28 HIS HE1 H 8.583 0.02 1 307 28 28 HIS C C 175.941 0.2 1 308 28 28 HIS CA C 58.169 0.2 1 309 28 28 HIS CB C 28.108 0.2 1 310 28 28 HIS N N 114.897 0.2 1 311 29 29 GLU H H 7.608 0.02 1 312 29 29 GLU HA H 3.837 0.02 1 313 29 29 GLU HB2 H 2.106 0.02 1 314 29 29 GLU HB3 H 1.787 0.02 1 315 29 29 GLU HG2 H 1.656 0.02 1 316 29 29 GLU HG3 H 1.656 0.02 1 317 29 29 GLU C C 175.941 0.2 1 318 29 29 GLU CA C 57.519 0.2 1 319 29 29 GLU CB C 29.985 0.2 1 320 29 29 GLU CG C 34.970 0.2 1 321 29 29 GLU N N 119.321 0.2 1 322 30 30 PHE H H 7.803 0.02 1 323 30 30 PHE HA H 4.933 0.02 1 324 30 30 PHE HB2 H 2.997 0.02 1 325 30 30 PHE HB3 H 2.907 0.02 1 326 30 30 PHE HD1 H 7.284 0.02 1 327 30 30 PHE HD2 H 7.284 0.02 1 328 30 30 PHE HE1 H 7.060 0.02 1 329 30 30 PHE HE2 H 7.060 0.02 1 330 30 30 PHE HZ H 7.461 0.02 1 331 30 30 PHE C C 175.993 0.2 1 332 30 30 PHE CA C 54.419 0.2 1 333 30 30 PHE CB C 39.594 0.2 1 334 30 30 PHE N N 115.364 0.2 1 335 31 31 PRO HA H 4.589 0.02 1 336 31 31 PRO HB2 H 2.225 0.02 1 337 31 31 PRO HB3 H 1.910 0.02 1 338 31 31 PRO HG2 H 2.006 0.02 1 339 31 31 PRO HG3 H 1.957 0.02 1 340 31 31 PRO HD2 H 3.374 0.02 1 341 31 31 PRO HD3 H 3.312 0.02 1 342 31 31 PRO C C 175.373 0.2 1 343 31 31 PRO CA C 64.581 0.2 1 344 31 31 PRO CB C 31.148 0.2 1 345 31 31 PRO CG C 27.908 0.2 1 346 31 31 PRO CD C 49.799 0.2 1 347 32 32 GLY H H 9.130 0.02 1 348 32 32 GLY HA2 H 4.076 0.02 1 349 32 32 GLY HA3 H 3.961 0.02 1 350 32 32 GLY C C 175.373 0.2 1 351 32 32 GLY CA C 46.188 0.2 1 352 32 32 GLY N N 113.184 0.2 1 353 33 33 CYS H H 7.639 0.02 1 354 33 33 CYS HA H 4.639 0.02 1 355 33 33 CYS HB2 H 2.829 0.02 1 356 33 33 CYS C C 174.324 0.2 1 357 33 33 CYS CA C 60.078 0.2 1 358 33 33 CYS CB C 30.056 0.2 1 359 33 33 CYS N N 114.771 0.2 1 360 34 34 LEU H H 9.053 0.02 1 361 34 34 LEU HA H 5.039 0.02 1 362 34 34 LEU HB2 H 2.153 0.02 1 363 34 34 LEU HB3 H 1.142 0.02 1 364 34 34 LEU HG H 1.792 0.02 1 365 34 34 LEU HD1 H 0.870 0.02 1 366 34 34 LEU HD2 H 0.537 0.02 1 367 34 34 LEU C C 175.821 0.2 1 368 34 34 LEU CA C 53.409 0.2 1 369 34 34 LEU CB C 44.276 0.2 1 370 34 34 LEU CG C 27.213 0.2 1 371 34 34 LEU CD1 C 27.156 0.2 1 372 34 34 LEU CD2 C 23.431 0.2 1 373 34 34 LEU N N 120.107 0.2 1 374 35 35 ASP H H 8.778 0.02 1 375 35 35 ASP HA H 4.793 0.02 1 376 35 35 ASP HB2 H 2.451 0.02 1 377 35 35 ASP HB3 H 2.320 0.02 1 378 35 35 ASP C C 174.693 0.2 1 379 35 35 ASP CA C 52.520 0.2 1 380 35 35 ASP CB C 41.424 0.2 1 381 35 35 ASP N N 125.317 0.2 1 382 36 36 ILE H H 8.746 0.02 1 383 36 36 ILE HA H 5.064 0.02 1 384 36 36 ILE HB H 1.720 0.02 1 385 36 36 ILE HG12 H 0.718 0.02 1 386 36 36 ILE HG13 H 0.718 0.02 1 387 36 36 ILE HG2 H 0.932 0.02 1 388 36 36 ILE HD1 H 1.062 0.02 1 389 36 36 ILE C C 175.322 0.2 1 390 36 36 ILE CA C 60.947 0.2 1 391 36 36 ILE CB C 38.858 0.2 1 392 36 36 ILE CG1 C 28.363 0.2 1 393 36 36 ILE CG2 C 16.933 0.2 1 394 36 36 ILE CD1 C 16.279 0.2 1 395 36 36 ILE N N 125.891 0.2 1 396 37 37 CYS H H 8.637 0.02 1 397 37 37 CYS HA H 4.906 0.02 1 398 37 37 CYS HB2 H 2.853 0.02 1 399 37 37 CYS HB3 H 2.799 0.02 1 400 37 37 CYS C C 172.569 0.2 1 401 37 37 CYS CA C 57.125 0.2 1 402 37 37 CYS CB C 30.768 0.2 1 403 37 37 CYS N N 125.885 0.2 1 404 38 38 GLY H H 8.192 0.02 1 405 38 38 GLY HA2 H 5.069 0.02 1 406 38 38 GLY HA3 H 2.693 0.02 1 407 38 38 GLY C C 172.552 0.2 1 408 38 38 GLY CA C 44.281 0.2 1 409 38 38 GLY N N 111.717 0.2 1 410 39 39 GLU H H 8.545 0.02 1 411 39 39 GLU HA H 4.317 0.02 1 412 39 39 GLU HB2 H 1.797 0.02 1 413 39 39 GLU HB3 H 1.723 0.02 1 414 39 39 GLU HG2 H 1.999 0.02 1 415 39 39 GLU HG3 H 1.999 0.02 1 416 39 39 GLU CA C 54.554 0.2 1 417 39 39 GLU CB C 32.612 0.2 1 418 39 39 GLU CG C 35.657 0.2 1 419 39 39 GLU N N 124.939 0.2 1 420 40 40 GLY H H 8.241 0.02 1 421 40 40 GLY HA2 H 4.015 0.02 1 422 40 40 GLY HA3 H 2.843 0.02 1 423 40 40 GLY C C 178.814 0.2 1 424 40 40 GLY CA C 43.898 0.2 1 425 40 40 GLY N N 112.587 0.2 1 426 41 41 THR HA H 4.493 0.02 1 427 41 41 THR HB H 4.099 0.02 1 428 41 41 THR HG2 H 0.925 0.02 1 429 41 41 THR CA C 63.491 0.2 1 430 41 41 THR CB C 69.182 0.2 1 431 41 41 THR CG2 C 20.715 0.2 1 432 42 42 PRO HA H 4.285 0.02 1 433 42 42 PRO HB2 H 1.753 0.02 1 434 42 42 PRO HB3 H 1.694 0.02 1 435 42 42 PRO HG2 H 2.011 0.02 1 436 42 42 PRO HG3 H 2.059 0.02 1 437 42 42 PRO HD2 H 3.694 0.02 1 438 42 42 PRO HD3 H 3.607 0.02 1 439 42 42 PRO CA C 64.194 0.2 1 440 42 42 PRO CB C 31.069 0.2 1 441 42 42 PRO CG C 27.428 0.2 1 442 42 42 PRO CD C 50.584 0.2 1 443 43 43 GLN HE21 H 7.460 0.02 1 444 43 43 GLN HE22 H 6.821 0.02 1 445 43 43 GLN NE2 N 113.028 0.2 1 446 45 45 THR HA H 4.112 0.02 1 447 45 45 THR HG2 H 1.025 0.02 1 448 45 45 THR C C 175.184 0.2 1 449 45 45 THR CA C 61.521 0.2 1 450 45 45 THR CB C 70.075 0.2 1 451 45 45 THR CG2 C 21.408 0.2 1 452 46 46 GLY H H 7.822 0.02 1 453 46 46 GLY HA2 H 4.091 0.02 1 454 46 46 GLY HA3 H 3.935 0.02 1 455 46 46 GLY C C 175.442 0.2 1 456 46 46 GLY CA C 46.056 0.2 1 457 46 46 GLY N N 107.529 0.2 1 458 47 47 PHE HA H 4.633 0.02 1 459 47 47 PHE HB2 H 3.014 0.02 1 460 47 47 PHE HB3 H 2.947 0.02 1 461 47 47 PHE HD1 H 6.943 0.02 1 462 47 47 PHE HD2 H 6.943 0.02 1 463 47 47 PHE HE1 H 7.224 0.02 1 464 47 47 PHE HE2 H 7.224 0.02 1 465 47 47 PHE HZ H 6.931 0.02 1 466 47 47 PHE C C 176.565 0.2 1 467 47 47 PHE CA C 57.113 0.2 1 468 47 47 PHE CB C 38.942 0.2 1 469 48 48 PHE H H 10.177 0.02 1 470 48 48 PHE HA H 4.781 0.02 1 471 48 48 PHE HB2 H 3.646 0.02 1 472 48 48 PHE HB3 H 3.148 0.02 1 473 48 48 PHE HD1 H 7.474 0.02 1 474 48 48 PHE HD2 H 7.474 0.02 1 475 48 48 PHE HE1 H 7.191 0.02 1 476 48 48 PHE HE2 H 7.191 0.02 1 477 48 48 PHE HZ H 7.020 0.02 1 478 48 48 PHE CA C 62.006 0.2 1 479 48 48 PHE CB C 39.315 0.2 1 480 48 48 PHE N N 125.833 0.2 1 481 49 49 GLU H H 9.411 0.02 1 482 49 49 GLU HA H 5.367 0.02 1 483 49 49 GLU HB2 H 2.278 0.02 1 484 49 49 GLU HB3 H 2.225 0.02 1 485 49 49 GLU HG2 H 2.379 0.02 1 486 49 49 GLU C C 176.199 0.2 1 487 49 49 GLU CA C 53.812 0.2 1 488 49 49 GLU CB C 32.684 0.2 1 489 49 49 GLU N N 128.517 0.2 1 490 50 50 VAL H H 9.922 0.02 1 491 50 50 VAL HA H 5.078 0.02 1 492 50 50 VAL HB H 2.276 0.02 1 493 50 50 VAL HG1 H 0.937 0.02 1 494 50 50 VAL HG2 H 0.825 0.02 1 495 50 50 VAL C C 174.943 0.2 1 496 50 50 VAL CA C 61.454 0.2 1 497 50 50 VAL CB C 33.754 0.2 1 498 50 50 VAL CG1 C 19.997 0.2 1 499 50 50 VAL CG2 C 21.314 0.2 1 500 50 50 VAL N N 126.253 0.2 1 501 51 51 THR H H 9.499 0.02 1 502 51 51 THR HA H 5.360 0.02 1 503 51 51 THR HB H 3.709 0.02 1 504 51 51 THR HG2 H 0.937 0.02 1 505 51 51 THR C C 173.859 0.2 1 506 51 51 THR CA C 59.729 0.2 1 507 51 51 THR CB C 70.759 0.2 1 508 51 51 THR CG2 C 19.827 0.2 1 509 51 51 THR N N 123.120 0.2 1 510 52 52 VAL H H 8.948 0.02 1 511 52 52 VAL HA H 4.375 0.02 1 512 52 52 VAL HB H 1.891 0.02 1 513 52 52 VAL HG1 H 0.799 0.02 1 514 52 52 VAL HG2 H 0.717 0.02 1 515 52 52 VAL C C 175.545 0.2 1 516 52 52 VAL CA C 61.147 0.2 1 517 52 52 VAL CB C 34.183 0.2 1 518 52 52 VAL CG1 C 21.697 0.2 1 519 52 52 VAL CG2 C 21.915 0.2 1 520 52 52 VAL N N 124.086 0.2 1 521 53 53 ALA H H 9.450 0.02 1 522 53 53 ALA HA H 4.069 0.02 1 523 53 53 ALA HB H 1.391 0.02 1 524 53 53 ALA C C 176.921 0.2 1 525 53 53 ALA CA C 53.059 0.2 1 526 53 53 ALA CB C 17.079 0.2 1 527 53 53 ALA N N 133.571 0.2 1 528 54 54 GLY H H 8.591 0.02 1 529 54 54 GLY HA2 H 4.164 0.02 1 530 54 54 GLY HA3 H 3.454 0.02 1 531 54 54 GLY C C 173.567 0.2 1 532 54 54 GLY CA C 45.109 0.2 1 533 54 54 GLY N N 103.213 0.2 1 534 55 55 LYS H H 7.829 0.02 1 535 55 55 LYS HA H 4.500 0.02 1 536 55 55 LYS HB2 H 1.770 0.02 1 537 55 55 LYS HG2 H 1.389 0.02 1 538 55 55 LYS HG3 H 1.211 0.02 1 539 55 55 LYS HD2 H 1.619 0.02 1 540 55 55 LYS HD3 H 1.619 0.02 1 541 55 55 LYS HE2 H 2.954 0.02 1 542 55 55 LYS HE3 H 2.954 0.02 1 543 55 55 LYS C C 175.322 0.2 1 544 55 55 LYS CA C 54.618 0.2 1 545 55 55 LYS CB C 33.741 0.2 1 546 55 55 LYS CG C 24.782 0.2 1 547 55 55 LYS CD C 28.817 0.2 1 548 55 55 LYS CE C 42.275 0.2 1 549 55 55 LYS N N 122.581 0.2 1 550 56 56 LEU H H 8.866 0.02 1 551 56 56 LEU HA H 4.384 0.02 1 552 56 56 LEU HB2 H 1.879 0.02 1 553 56 56 LEU HB3 H 1.380 0.02 1 554 56 56 LEU HD1 H 1.176 0.02 1 555 56 56 LEU HD2 H 0.881 0.02 1 556 56 56 LEU C C 176.457 0.2 1 557 56 56 LEU CA C 55.429 0.2 1 558 56 56 LEU CB C 41.558 0.2 1 559 56 56 LEU CD1 C 27.007 0.2 1 560 56 56 LEU CD2 C 26.003 0.2 1 561 56 56 LEU N N 129.297 0.2 1 562 57 57 VAL H H 8.717 0.02 1 563 57 57 VAL HA H 4.362 0.02 1 564 57 57 VAL HB H 1.949 0.02 1 565 57 57 VAL HG1 H 0.914 0.02 1 566 57 57 VAL HG2 H 0.865 0.02 1 567 57 57 VAL C C 174.823 0.2 1 568 57 57 VAL CA C 62.614 0.2 1 569 57 57 VAL CB C 33.607 0.2 1 570 57 57 VAL CG1 C 21.738 0.2 1 571 57 57 VAL CG2 C 21.306 0.2 1 572 57 57 VAL N N 125.880 0.2 1 573 58 58 HIS H H 7.477 0.02 1 574 58 58 HIS HA H 4.524 0.02 1 575 58 58 HIS HB2 H 2.939 0.02 1 576 58 58 HIS HB3 H 2.912 0.02 1 577 58 58 HIS HD2 H 7.242 0.02 1 578 58 58 HIS C C 173.326 0.2 1 579 58 58 HIS CA C 56.523 0.2 1 580 58 58 HIS CB C 34.739 0.2 1 581 58 58 HIS N N 120.257 0.2 1 582 59 59 SER H H 10.004 0.02 1 583 59 59 SER HA H 5.123 0.02 1 584 59 59 SER HB2 H 3.527 0.02 1 585 59 59 SER HB3 H 3.357 0.02 1 586 59 59 SER C C 174.118 0.2 1 587 59 59 SER CA C 55.236 0.2 1 588 59 59 SER CB C 63.723 0.2 1 589 59 59 SER N N 125.867 0.2 1 590 60 60 LYS H H 8.679 0.02 1 591 60 60 LYS HA H 4.080 0.02 1 592 60 60 LYS HB2 H 2.095 0.02 1 593 60 60 LYS HB3 H 1.976 0.02 1 594 60 60 LYS HG2 H 0.966 0.02 1 595 60 60 LYS HG3 H 0.949 0.02 1 596 60 60 LYS HD2 H 1.424 0.02 1 597 60 60 LYS HD3 H 1.391 0.02 1 598 60 60 LYS HE2 H 3.619 0.02 1 599 60 60 LYS C C 181.188 0.2 1 600 60 60 LYS CA C 60.129 0.2 1 601 60 60 LYS CB C 34.513 0.2 1 602 60 60 LYS CD C 25.817 0.2 1 603 60 60 LYS N N 137.023 0.2 1 604 61 61 LYS H H 9.908 0.02 1 605 61 61 LYS HA H 3.902 0.02 1 606 61 61 LYS HB2 H 1.467 0.02 1 607 61 61 LYS HB3 H 1.446 0.02 1 608 61 61 LYS HG2 H 1.082 0.02 1 609 61 61 LYS HG3 H 1.082 0.02 1 610 61 61 LYS HD2 H 1.123 0.02 1 611 61 61 LYS HD3 H 1.123 0.02 1 612 61 61 LYS HE2 H 2.554 0.02 1 613 61 61 LYS HE3 H 2.554 0.02 1 614 61 61 LYS C C 178.298 0.2 1 615 61 61 LYS CA C 59.014 0.2 1 616 61 61 LYS CB C 31.346 0.2 1 617 61 61 LYS CG C 23.968 0.2 1 618 61 61 LYS CD C 28.279 0.2 1 619 61 61 LYS CE C 41.377 0.2 1 620 61 61 LYS N N 125.430 0.2 1 621 62 62 ARG H H 7.907 0.02 1 622 62 62 ARG HA H 4.262 0.02 1 623 62 62 ARG HB2 H 1.887 0.02 1 624 62 62 ARG HB3 H 1.735 0.02 1 625 62 62 ARG HG2 H 1.732 0.02 1 626 62 62 ARG HG3 H 1.572 0.02 1 627 62 62 ARG HD2 H 3.130 0.02 1 628 62 62 ARG HD3 H 2.975 0.02 1 629 62 62 ARG HE H 7.398 0.02 1 630 62 62 ARG HH11 H 6.864 0.02 1 631 62 62 ARG HH12 H 6.864 0.02 1 632 62 62 ARG HH21 H 6.531 0.02 1 633 62 62 ARG HH22 H 6.531 0.02 1 634 62 62 ARG C C 176.251 0.2 1 635 62 62 ARG CA C 56.041 0.2 1 636 62 62 ARG CB C 30.337 0.2 1 637 62 62 ARG CG C 26.062 0.2 1 638 62 62 ARG CD C 43.972 0.2 1 639 62 62 ARG N N 117.222 0.2 1 640 62 62 ARG NE N 122.426 0.2 1 641 63 63 GLY H H 7.591 0.02 1 642 63 63 GLY HA2 H 4.558 0.02 1 643 63 63 GLY HA3 H 3.835 0.02 1 644 63 63 GLY C C 175.821 0.2 1 645 63 63 GLY CA C 45.054 0.2 1 646 63 63 GLY N N 105.891 0.2 1 647 64 64 ASP H H 8.138 0.02 1 648 64 64 ASP HA H 4.387 0.02 1 649 64 64 ASP HB2 H 2.313 0.02 1 650 64 64 ASP HB3 H 1.289 0.02 1 651 64 64 ASP C C 175.322 0.2 1 652 64 64 ASP CA C 55.250 0.2 1 653 64 64 ASP CB C 39.600 0.2 1 654 64 64 ASP N N 119.801 0.2 1 655 65 65 GLY H H 8.423 0.02 1 656 65 65 GLY HA2 H 4.025 0.02 1 657 65 65 GLY HA3 H 3.621 0.02 1 658 65 65 GLY C C 174.823 0.2 1 659 65 65 GLY CA C 44.906 0.2 1 660 65 65 GLY N N 107.760 0.2 1 661 66 66 TYR H H 8.663 0.02 1 662 66 66 TYR HA H 4.229 0.02 1 663 66 66 TYR HB2 H 2.843 0.02 1 664 66 66 TYR HB3 H 2.314 0.02 1 665 66 66 TYR HD1 H 6.486 0.02 1 666 66 66 TYR HD2 H 6.486 0.02 1 667 66 66 TYR HE1 H 6.248 0.02 1 668 66 66 TYR HE2 H 6.248 0.02 1 669 66 66 TYR C C 175.459 0.2 1 670 66 66 TYR CA C 57.288 0.2 1 671 66 66 TYR CB C 38.283 0.2 1 672 66 66 TYR N N 121.021 0.2 1 673 67 67 VAL H H 8.506 0.02 1 674 67 67 VAL HA H 3.810 0.02 1 675 67 67 VAL HB H 2.143 0.02 1 676 67 67 VAL HG1 H 0.846 0.02 1 677 67 67 VAL HG2 H 0.045 0.02 1 678 67 67 VAL C C 175.924 0.2 1 679 67 67 VAL CA C 61.264 0.2 1 680 67 67 VAL CB C 27.978 0.2 1 681 67 67 VAL CG1 C 22.274 0.2 1 682 67 67 VAL CG2 C 18.220 0.2 1 683 67 67 VAL N N 120.565 0.2 1 684 68 68 ASP H H 7.997 0.02 1 685 68 68 ASP HA H 4.610 0.02 1 686 68 68 ASP HB2 H 3.038 0.02 1 687 68 68 ASP HB3 H 2.107 0.02 1 688 68 68 ASP C C 175.700 0.2 1 689 68 68 ASP CA C 52.928 0.2 1 690 68 68 ASP CB C 40.542 0.2 1 691 68 68 ASP N N 121.384 0.2 1 692 69 69 THR H H 7.308 0.02 1 693 69 69 THR HA H 4.752 0.02 1 694 69 69 THR HB H 4.625 0.02 1 695 69 69 THR HG2 H 1.252 0.02 1 696 69 69 THR C C 175.081 0.2 1 697 69 69 THR CA C 58.643 0.2 1 698 69 69 THR CB C 73.100 0.2 1 699 69 69 THR CG2 C 21.615 0.2 1 700 69 69 THR N N 107.829 0.2 1 701 70 70 GLU H H 9.177 0.02 1 702 70 70 GLU HA H 4.228 0.02 1 703 70 70 GLU HB2 H 2.090 0.02 1 704 70 70 GLU HB3 H 2.012 0.02 1 705 70 70 GLU HG2 H 2.347 0.02 1 706 70 70 GLU C C 178.934 0.2 1 707 70 70 GLU CA C 59.158 0.2 1 708 70 70 GLU CB C 28.769 0.2 1 709 70 70 GLU CG C 35.601 0.2 1 710 70 70 GLU N N 124.168 0.2 1 711 71 71 SER H H 8.658 0.02 1 712 71 71 SER HA H 4.164 0.02 1 713 71 71 SER HB2 H 3.916 0.02 1 714 71 71 SER HB3 H 3.856 0.02 1 715 71 71 SER C C 177.868 0.2 1 716 71 71 SER CA C 61.578 0.2 1 717 71 71 SER CB C 62.237 0.2 1 718 71 71 SER N N 114.928 0.2 1 719 72 72 LYS H H 7.825 0.02 1 720 72 72 LYS HA H 4.157 0.02 1 721 72 72 LYS HB2 H 1.997 0.02 1 722 72 72 LYS HB3 H 1.900 0.02 1 723 72 72 LYS HG2 H 1.655 0.02 1 724 72 72 LYS HG3 H 1.655 0.02 1 725 72 72 LYS HD2 H 2.123 0.02 1 726 72 72 LYS HD3 H 2.123 0.02 1 727 72 72 LYS HE2 H 3.251 0.02 1 728 72 72 LYS HE3 H 3.151 0.02 1 729 72 72 LYS C C 179.571 0.2 1 730 72 72 LYS CA C 59.669 0.2 1 731 72 72 LYS CB C 35.337 0.2 1 732 72 72 LYS CG C 25.949 0.2 1 733 72 72 LYS CD C 32.922 0.2 1 734 72 72 LYS CE C 42.080 0.2 1 735 72 72 LYS N N 122.010 0.2 1 736 73 73 PHE H H 8.320 0.02 1 737 73 73 PHE HA H 3.967 0.02 1 738 73 73 PHE HB2 H 3.157 0.02 1 739 73 73 PHE HB3 H 3.058 0.02 1 740 73 73 PHE HD1 H 7.055 0.02 1 741 73 73 PHE HD2 H 7.055 0.02 1 742 73 73 PHE HE1 H 7.100 0.02 1 743 73 73 PHE HE2 H 7.100 0.02 1 744 73 73 PHE HZ H 6.865 0.02 1 745 73 73 PHE C C 177.076 0.2 1 746 73 73 PHE CA C 62.042 0.2 1 747 73 73 PHE CB C 38.927 0.2 1 748 73 73 PHE N N 121.445 0.2 1 749 74 74 ARG H H 9.035 0.02 1 750 74 74 ARG HA H 3.816 0.02 1 751 74 74 ARG HB2 H 2.032 0.02 1 752 74 74 ARG HB3 H 1.926 0.02 1 753 74 74 ARG HG2 H 1.712 0.02 1 754 74 74 ARG HG3 H 1.712 0.02 1 755 74 74 ARG HD2 H 3.175 0.02 1 756 74 74 ARG HD3 H 3.175 0.02 1 757 74 74 ARG HE H 7.588 0.02 1 758 74 74 ARG HH11 H 6.888 0.02 1 759 74 74 ARG HH12 H 6.888 0.02 1 760 74 74 ARG HH21 H 6.721 0.02 1 761 74 74 ARG HH22 H 6.721 0.02 1 762 74 74 ARG C C 178.951 0.2 1 763 74 74 ARG CA C 58.844 0.2 1 764 74 74 ARG CB C 28.979 0.2 1 765 74 74 ARG CG C 27.236 0.2 1 766 74 74 ARG CD C 42.841 0.2 1 767 74 74 ARG N N 119.447 0.2 1 768 74 74 ARG NE N 121.920 0.2 1 769 75 75 LYS H H 7.692 0.02 1 770 75 75 LYS HA H 4.024 0.02 1 771 75 75 LYS HB2 H 1.944 0.02 1 772 75 75 LYS HB3 H 1.944 0.02 1 773 75 75 LYS HG2 H 1.396 0.02 1 774 75 75 LYS HG3 H 1.625 0.02 1 775 75 75 LYS HD2 H 1.753 0.02 1 776 75 75 LYS HD3 H 1.753 0.02 1 777 75 75 LYS HE2 H 2.997 0.02 1 778 75 75 LYS HE3 H 2.997 0.02 1 779 75 75 LYS C C 179.571 0.2 1 780 75 75 LYS CA C 59.922 0.2 1 781 75 75 LYS CB C 31.983 0.2 1 782 75 75 LYS CG C 25.439 0.2 1 783 75 75 LYS CD C 29.468 0.2 1 784 75 75 LYS CE C 41.926 0.2 1 785 75 75 LYS N N 121.128 0.2 1 786 76 76 LEU H H 7.217 0.02 1 787 76 76 LEU HA H 4.071 0.02 1 788 76 76 LEU HB2 H 1.769 0.02 1 789 76 76 LEU HB3 H 1.643 0.02 1 790 76 76 LEU HD1 H 0.915 0.02 1 791 76 76 LEU C C 178.005 0.2 1 792 76 76 LEU CA C 58.086 0.2 1 793 76 76 LEU CB C 41.577 0.2 1 794 76 76 LEU CD1 C 26.819 0.2 1 795 76 76 LEU N N 121.552 0.2 1 796 77 77 VAL H H 8.234 0.02 1 797 77 77 VAL HA H 3.451 0.02 1 798 77 77 VAL HB H 2.066 0.02 1 799 77 77 VAL HG1 H 0.958 0.02 1 800 77 77 VAL HG2 H 0.453 0.02 1 801 77 77 VAL C C 178.074 0.2 1 802 77 77 VAL CA C 67.515 0.2 1 803 77 77 VAL CB C 31.767 0.2 1 804 77 77 VAL CG1 C 21.141 0.2 1 805 77 77 VAL CG2 C 23.665 0.2 1 806 77 77 VAL N N 120.555 0.2 1 807 78 78 THR H H 8.637 0.02 1 808 78 78 THR HA H 3.805 0.02 1 809 78 78 THR HB H 4.245 0.02 1 810 78 78 THR HG2 H 1.244 0.02 1 811 78 78 THR C C 176.526 0.2 1 812 78 78 THR CA C 67.007 0.2 1 813 78 78 THR CB C 68.748 0.2 1 814 78 78 THR CG2 C 21.315 0.2 1 815 78 78 THR N N 117.440 0.2 1 816 79 79 ALA H H 7.636 0.02 1 817 79 79 ALA HA H 4.209 0.02 1 818 79 79 ALA HB H 1.556 0.02 1 819 79 79 ALA C C 181.067 0.2 1 820 79 79 ALA CA C 55.006 0.2 1 821 79 79 ALA CB C 18.337 0.2 1 822 79 79 ALA N N 124.883 0.2 1 823 80 80 ILE H H 8.416 0.02 1 824 80 80 ILE HA H 3.319 0.02 1 825 80 80 ILE HB H 1.594 0.02 1 826 80 80 ILE HG12 H 0.610 0.02 1 827 80 80 ILE HG13 H 0.555 0.02 1 828 80 80 ILE HG2 H -0.209 0.02 1 829 80 80 ILE HD1 H 0.612 0.02 1 830 80 80 ILE C C 176.956 0.2 1 831 80 80 ILE CA C 65.809 0.2 1 832 80 80 ILE CB C 37.427 0.2 1 833 80 80 ILE CG1 C 31.337 0.2 1 834 80 80 ILE CG2 C 17.122 0.2 1 835 80 80 ILE CD1 C 15.367 0.2 1 836 80 80 ILE N N 122.018 0.2 1 837 81 81 LYS H H 8.814 0.02 1 838 81 81 LYS HA H 3.832 0.02 1 839 81 81 LYS HB2 H 1.995 0.02 1 840 81 81 LYS HB3 H 1.934 0.02 1 841 81 81 LYS HG2 H 1.740 0.02 1 842 81 81 LYS HG3 H 1.740 0.02 1 843 81 81 LYS HD2 H 1.634 0.02 1 844 81 81 LYS HD3 H 1.634 0.02 1 845 81 81 LYS HE2 H 2.911 0.02 1 846 81 81 LYS HE3 H 2.935 0.02 1 847 81 81 LYS C C 179.811 0.2 1 848 81 81 LYS CA C 60.872 0.2 1 849 81 81 LYS CB C 32.402 0.2 1 850 81 81 LYS CG C 30.103 0.2 1 851 81 81 LYS CD C 29.180 0.2 1 852 81 81 LYS CE C 42.105 0.2 1 853 81 81 LYS N N 120.650 0.2 1 854 82 82 ALA H H 7.864 0.02 1 855 82 82 ALA HA H 4.171 0.02 1 856 82 82 ALA HB H 1.465 0.02 1 857 82 82 ALA C C 180.069 0.2 1 858 82 82 ALA CA C 54.685 0.2 1 859 82 82 ALA CB C 17.659 0.2 1 860 82 82 ALA N N 121.334 0.2 1 861 83 83 ALA H H 7.709 0.02 1 862 83 83 ALA HA H 4.164 0.02 1 863 83 83 ALA HB H 1.403 0.02 1 864 83 83 ALA C C 181.067 0.2 1 865 83 83 ALA CA C 54.519 0.2 1 866 83 83 ALA CB C 19.055 0.2 1 867 83 83 ALA N N 122.609 0.2 1 868 84 84 LEU H H 8.737 0.02 1 869 84 84 LEU HA H 4.002 0.02 1 870 84 84 LEU HB2 H 1.854 0.02 1 871 84 84 LEU HB3 H 1.424 0.02 1 872 84 84 LEU HG H 1.550 0.02 1 873 84 84 LEU HD1 H 0.783 0.02 1 874 84 84 LEU HD2 H 0.647 0.02 1 875 84 84 LEU C C 179.571 0.2 1 876 84 84 LEU CA C 57.554 0.2 1 877 84 84 LEU CB C 41.575 0.2 1 878 84 84 LEU CG C 26.459 0.2 1 879 84 84 LEU CD1 C 23.747 0.2 1 880 84 84 LEU CD2 C 26.546 0.2 1 881 84 84 LEU N N 121.043 0.2 1 882 85 85 ALA H H 7.729 0.02 1 883 85 85 ALA HA H 4.156 0.02 1 884 85 85 ALA HB H 1.480 0.02 1 885 85 85 ALA C C 180.035 0.2 1 886 85 85 ALA CA C 54.370 0.2 1 887 85 85 ALA CB C 17.749 0.2 1 888 85 85 ALA N N 121.984 0.2 1 889 86 86 GLN H H 7.688 0.02 1 890 86 86 GLN HA H 4.122 0.02 1 891 86 86 GLN HB2 H 2.161 0.02 1 892 86 86 GLN HB3 H 2.161 0.02 1 893 86 86 GLN HG2 H 2.417 0.02 1 894 86 86 GLN HG3 H 2.417 0.02 1 895 86 86 GLN HE21 H 6.701 0.02 1 896 86 86 GLN HE22 H 7.368 0.02 1 897 86 86 GLN C C 177.696 0.2 1 898 86 86 GLN CA C 57.521 0.2 1 899 86 86 GLN CB C 28.410 0.2 1 900 86 86 GLN CG C 33.224 0.2 1 901 86 86 GLN N N 117.851 0.2 1 902 86 86 GLN NE2 N 112.089 0.2 1 903 87 87 CYS H H 7.869 0.02 1 904 87 87 CYS HA H 4.312 0.02 1 905 87 87 CYS HB2 H 2.994 0.02 1 906 87 87 CYS HB3 H 2.962 0.02 1 907 87 87 CYS C C 176.044 0.2 1 908 87 87 CYS CA C 60.861 0.2 1 909 87 87 CYS CB C 26.986 0.2 1 910 87 87 CYS N N 118.136 0.2 1 911 88 88 GLN H H 7.913 0.02 1 912 88 88 GLN HA H 4.176 0.02 1 913 88 88 GLN HB2 H 2.107 0.02 1 914 88 88 GLN HB3 H 2.064 0.02 1 915 88 88 GLN HG2 H 2.419 0.02 1 916 88 88 GLN HG3 H 2.395 0.02 1 917 88 88 GLN HE21 H 6.804 0.02 1 918 88 88 GLN HE22 H 7.555 0.02 1 919 88 88 GLN C C 176.939 0.2 1 920 88 88 GLN CA C 56.956 0.2 1 921 88 88 GLN CB C 28.480 0.2 1 922 88 88 GLN CG C 34.089 0.2 1 923 88 88 GLN N N 120.453 0.2 1 924 88 88 GLN NE2 N 112.890 0.2 1 925 89 89 LEU H H 7.849 0.02 1 926 89 89 LEU HA H 4.159 0.02 1 927 89 89 LEU HB2 H 1.674 0.02 1 928 89 89 LEU HB3 H 1.552 0.02 1 929 89 89 LEU HG H 1.617 0.02 1 930 89 89 LEU HD1 H 0.855 0.02 1 931 89 89 LEU HD2 H 0.818 0.02 1 932 89 89 LEU C C 178.074 0.2 1 933 89 89 LEU CA C 56.070 0.2 1 934 89 89 LEU CB C 42.133 0.2 1 935 89 89 LEU CG C 26.706 0.2 1 936 89 89 LEU CD1 C 23.975 0.2 1 937 89 89 LEU CD2 C 23.461 0.2 1 938 89 89 LEU N N 121.915 0.2 1 939 90 90 GLU H H 8.023 0.02 1 940 90 90 GLU HA H 4.084 0.02 1 941 90 90 GLU HB2 H 1.905 0.02 1 942 90 90 GLU HB3 H 1.890 0.02 1 943 90 90 GLU HG2 H 2.136 0.02 1 944 90 90 GLU HG3 H 2.274 0.02 1 945 90 90 GLU C C 176.698 0.2 1 946 90 90 GLU CA C 56.910 0.2 1 947 90 90 GLU CB C 29.766 0.2 1 948 90 90 GLU CG C 35.999 0.2 1 949 90 90 GLU N N 120.410 0.2 1 950 91 91 HIS H H 8.205 0.02 1 951 91 91 HIS HA H 4.578 0.02 1 952 91 91 HIS HB2 H 3.163 0.02 1 953 91 91 HIS HB3 H 3.068 0.02 1 954 91 91 HIS HD1 H 7.190 0.02 1 955 91 91 HIS C C 174.427 0.2 1 956 91 91 HIS CA C 55.582 0.2 1 957 91 91 HIS CB C 29.128 0.2 1 958 91 91 HIS N N 119.116 0.2 1 959 92 92 HIS H H 8.368 0.02 1 960 92 92 HIS HA H 4.557 0.02 1 961 92 92 HIS C C 174.324 0.2 1 962 92 92 HIS CA C 55.545 0.2 1 963 92 92 HIS CB C 29.423 0.2 1 964 92 92 HIS N N 119.683 0.2 1 965 93 93 HIS H H 8.678 0.02 1 966 93 93 HIS C C 174.186 0.2 1 967 93 93 HIS CA C 55.555 0.2 1 968 93 93 HIS CB C 29.224 0.2 1 969 93 93 HIS N N 120.971 0.2 1 970 94 94 HIS H H 8.540 0.02 1 971 94 94 HIS HA H 4.602 0.02 1 972 94 94 HIS HB2 H 3.162 0.02 1 973 94 94 HIS HB3 H 3.067 0.02 1 974 94 94 HIS C C 174.307 0.2 1 975 94 94 HIS CA C 55.441 0.2 1 976 94 94 HIS CB C 29.322 0.2 1 977 94 94 HIS N N 120.461 0.2 1 978 95 95 HIS H H 8.668 0.02 1 979 95 95 HIS HA H 4.581 0.02 1 980 95 95 HIS HB2 H 3.173 0.02 1 981 95 95 HIS HB3 H 3.065 0.02 1 982 95 95 HIS HD2 H 7.190 0.02 1 983 95 95 HIS C C 173.567 0.2 1 984 95 95 HIS CA C 55.569 0.2 1 985 95 95 HIS CB C 29.368 0.2 1 986 95 95 HIS N N 120.968 0.2 1 987 96 96 HIS H H 8.291 0.02 1 988 96 96 HIS HA H 4.403 0.02 1 989 96 96 HIS HB2 H 3.181 0.02 1 990 96 96 HIS HB3 H 3.073 0.02 1 991 96 96 HIS C C 178.951 0.2 1 992 96 96 HIS CA C 56.958 0.2 1 993 96 96 HIS CB C 29.506 0.2 1 994 96 96 HIS N N 126.046 0.2 1 stop_ save_