data_17978 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and sidechain 1H, 13C and 15N chemical shift assignments of the hydrophobin MPG1 from the rice blast fungus Magnaporthe oryzae ; _BMRB_accession_number 17978 _BMRB_flat_file_name bmr17978.str _Entry_type original _Submission_date 2011-10-06 _Accession_date 2011-10-06 _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 Rey Anthony A. . 2 Kwan Ann H. . 3 Sunde Margaret . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 531 "13C chemical shifts" 382 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-12 update BMRB 'update entry citation' 2012-06-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone and sidechain (1)H, (13)C and (15)N chemical shift assignments of the hydrophobin MPG1 from the rice blast fungus Magnaporthe oryzae.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22610311 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rey Anthony A. . 2 Hocher Antoine . . 3 Kwan Ann H. . 4 Sunde Margaret . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 109 _Page_last 112 _Year 2013 _Details . loop_ _Keyword 'functional amyloid' hydrophobin MPG1 NMR 'protein assembly' 'rice blast' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MPG1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MPG1 $MPG1 stop_ _System_molecular_weight 9863.39 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'coats fungal structures' 'reduces surface tension' stop_ _Database_query_date . _Details MPG1 save_ ######################## # Monomeric polymers # ######################## save_MPG1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MPG1 _Molecular_mass 9863.39 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Fungal coat protein' 'Reduce surface tension' stop_ _Details ; Disulfide linkages are as follows: single disulfide MPG1 19 CYS SG MPG1 77 CYS SG; single disulfide MPG1 27 CYS SG MPG1 71 CYS SG; single disulfide MPG1 28 CYS SG MPG1 51 CYS SG; single disulfide MPG1 78 CYS SG MPG1 90 CYS SG ; ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; SAIPAPGEGPSVSMAQQKCG AEKVVSCCNSKELKNSKSGA EIPIDVLSGECKNIPINILT INQLIPINNFCSDTVSCCSG EQIGLVNIQCTPILS ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ALA 3 ILE 4 PRO 5 ALA 6 PRO 7 GLY 8 GLU 9 GLY 10 PRO 11 SER 12 VAL 13 SER 14 MET 15 ALA 16 GLN 17 GLN 18 LYS 19 CYS 20 GLY 21 ALA 22 GLU 23 LYS 24 VAL 25 VAL 26 SER 27 CYS 28 CYS 29 ASN 30 SER 31 LYS 32 GLU 33 LEU 34 LYS 35 ASN 36 SER 37 LYS 38 SER 39 GLY 40 ALA 41 GLU 42 ILE 43 PRO 44 ILE 45 ASP 46 VAL 47 LEU 48 SER 49 GLY 50 GLU 51 CYS 52 LYS 53 ASN 54 ILE 55 PRO 56 ILE 57 ASN 58 ILE 59 LEU 60 THR 61 ILE 62 ASN 63 GLN 64 LEU 65 ILE 66 PRO 67 ILE 68 ASN 69 ASN 70 PHE 71 CYS 72 SER 73 ASP 74 THR 75 VAL 76 SER 77 CYS 78 CYS 79 SER 80 GLY 81 GLU 82 GLN 83 ILE 84 GLY 85 LEU 86 VAL 87 ASN 88 ILE 89 GLN 90 CYS 91 THR 92 PRO 93 ILE 94 LEU 95 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value GB AAA20128 "hydrophobin-like protein [Magnaporthe grisea]" 98.95 112 100.00 100.00 6.99e-58 GB AAX53646 "hydrophobin, partial [Magnaporthe oryzae]" 67.37 64 100.00 100.00 1.36e-34 GB AAX53647 "hydrophobin, partial [Magnaporthe oryzae]" 67.37 64 100.00 100.00 1.36e-34 GB AAX53648 "hydrophobin, partial [Magnaporthe oryzae]" 67.37 64 100.00 100.00 1.36e-34 GB AAX53649 "hydrophobin, partial [Magnaporthe oryzae]" 67.37 64 100.00 100.00 1.36e-34 REF XP_003720513 "hydrophobin-like protein MPG1 [Magnaporthe oryzae 70-15]" 98.95 112 100.00 100.00 6.99e-58 SP P52751 "RecName: Full=Hydrophobin-like protein MPG1; Flags: Precursor [Magnaporthe oryzae 70-15]" 98.95 112 100.00 100.00 6.99e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $MPG1 'rice blast fungus' 318829 Eukaryota Fungi Magnaporthe oryzae mpg1 'Involved in rice blast infection.' 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 _Details $MPG1 'recombinant technology' . Escherichia coli BL21(DE3) pHUE-MPG1 ; MPG1 was synthesized and was cloned into the pHUE vector. This vector produced recombinant MPG1 fused to the C terminus of human ubiquitin, with an His6 tag at the N-terminus of the fusion protein. His6 ubiquitin tag is removed from the fusion leaving MPG1 with the additional Serine (S1) at the N-terminus. ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-MPG1 _Saveframe_category sample _Sample_type solution _Details 15N-MPG1 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MPG1 300-400 uM '[U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' D2O 5 % [U-2H] H2O 95 % 'natural abundance' DSS 0.1 mM 'natural abundance' stop_ save_ save_15N13C-MPG1 _Saveframe_category sample _Sample_type solution _Details 15N13C-MPG1 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MPG1 300-400 uM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' chloramphenicol 20 uM 'natural abundance' 'complete EDTA protease cocktail tablet' 0.63 mg/mL 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '[U-99% 2H]' DSS 0.1 mM 'natural abundance' stop_ save_ save_15N13C-MPG1_D2O _Saveframe_category sample _Sample_type solution _Details '15N13C-MPG1 D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MPG1 300-400 uM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' chloramphenicol 20 uM 'natural abundance' 'complete EDTA protease cocktail tablet' 0.63 mg/mL 'natural abundance' D2O 100 % '[U-99% 2H]' DSS 0.1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details Bruker save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version TALOS+ loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N13C-MPG1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $15N13C-MPG1_D2O save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N13C-MPG1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $15N13C-MPG1 save_ save_3D_CC(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $15N13C-MPG1 save_ save_3D_HC(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(CO)NH' _Sample_label $15N13C-MPG1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N13C-MPG1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N13C-MPG1 save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $15N13C-MPG1_D2O save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $15N13C-MPG1 save_ save_3D_HCAN_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCAN' _Sample_label $15N13C-MPG1_D2O save_ save_3D_HCA(CO)N_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCA(CO)N' _Sample_label $15N13C-MPG1_D2O save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $15N13C-MPG1_D2O save_ save_3D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $15N13C-MPG1_D2O 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' 50 . mM pH 5.5 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D HN(CA)CO' '3D CC(CO)NH' '3D HC(CO)NH' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D CCH-TOCSY' '3D HNCO' '3D HCAN' '3D HCA(CO)N' '3D 1H-13C NOESY aliphatic' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $15N13C-MPG1 $15N13C-MPG1_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MPG1 _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 SER HA H 4.057 0.003 1 2 1 1 SER HB2 H 3.912 0.001 2 3 1 1 SER HB3 H 3.876 0.001 2 4 1 1 SER C C 170.452 0.014 1 5 1 1 SER CA C 57.172 0.163 1 6 1 1 SER CB C 63.131 0.035 1 7 2 2 ALA H H 8.613 0.002 1 8 2 2 ALA HA H 4.322 0.004 1 9 2 2 ALA HB H 1.292 0.004 1 10 2 2 ALA C C 177.233 0.008 1 11 2 2 ALA CA C 52.406 0.126 1 12 2 2 ALA CB C 19.232 0.045 1 13 2 2 ALA N N 125.132 0.064 1 14 3 3 ILE H H 8.136 0.002 1 15 3 3 ILE HA H 4.367 0.002 1 16 3 3 ILE HB H 1.768 0.001 1 17 3 3 ILE HG12 H 1.434 0.001 2 18 3 3 ILE HG13 H 1.101 0.002 2 19 3 3 ILE HG2 H 0.878 0.001 1 20 3 3 ILE HD1 H 0.787 0.001 1 21 3 3 ILE CA C 58.581 0.048 1 22 3 3 ILE CB C 38.707 0.077 1 23 3 3 ILE CG1 C 26.905 0.035 1 24 3 3 ILE CG2 C 16.998 0.021 1 25 3 3 ILE CD1 C 12.703 0.044 1 26 3 3 ILE N N 122.225 0.097 1 27 4 4 PRO HA H 4.292 0.002 1 28 4 4 PRO HB2 H 2.179 0.001 2 29 4 4 PRO HB3 H 1.791 0.002 2 30 4 4 PRO HG2 H 1.945 0.001 2 31 4 4 PRO HG3 H 1.882 0.001 2 32 4 4 PRO HD2 H 3.812 0.002 2 33 4 4 PRO HD3 H 3.597 0.002 2 34 4 4 PRO C C 176.101 0.012 1 35 4 4 PRO CA C 63.010 0.041 1 36 4 4 PRO CB C 32.075 0.042 1 37 4 4 PRO CG C 27.366 0.023 1 38 4 4 PRO CD C 51.076 0.070 1 39 4 4 PRO N N 141.508 0.013 1 40 5 5 ALA H H 8.275 0.001 1 41 5 5 ALA HA H 4.512 0.003 1 42 5 5 ALA HB H 1.277 0.001 1 43 5 5 ALA C C 175.770 0.000 1 44 5 5 ALA CA C 50.231 0.138 1 45 5 5 ALA CB C 18.006 0.025 1 46 5 5 ALA N N 126.082 0.094 1 47 6 6 PRO HA H 4.306 0.006 1 48 6 6 PRO HB2 H 2.213 0.001 2 49 6 6 PRO HB3 H 1.855 0.001 2 50 6 6 PRO HG2 H 1.984 0.000 2 51 6 6 PRO HG3 H 1.940 0.001 2 52 6 6 PRO HD2 H 3.743 0.002 2 53 6 6 PRO HD3 H 3.580 0.003 2 54 6 6 PRO C C 177.766 0.009 1 55 6 6 PRO CA C 63.474 0.053 1 56 6 6 PRO CB C 31.937 0.034 1 57 6 6 PRO CG C 27.418 0.025 1 58 6 6 PRO CD C 50.475 0.020 1 59 6 6 PRO N N 136.735 0.002 1 60 7 7 GLY H H 8.422 0.002 1 61 7 7 GLY HA2 H 3.845 0.001 2 62 7 7 GLY HA3 H 3.894 0.000 2 63 7 7 GLY C C 174.213 0.013 1 64 7 7 GLY CA C 45.318 0.019 1 65 7 7 GLY N N 109.701 0.125 1 66 8 8 GLU H H 8.123 0.002 1 67 8 8 GLU HA H 4.328 0.002 1 68 8 8 GLU HB2 H 1.911 0.002 2 69 8 8 GLU HB3 H 2.077 0.001 2 70 8 8 GLU HG2 H 2.250 0.002 2 71 8 8 GLU HG3 H 2.250 0.002 2 72 8 8 GLU C C 176.477 0.014 1 73 8 8 GLU CA C 56.191 0.062 1 74 8 8 GLU CB C 30.436 0.026 1 75 8 8 GLU CG C 35.392 0.000 1 76 8 8 GLU N N 120.184 0.072 1 77 9 9 GLY H H 8.181 0.002 1 78 9 9 GLY HA2 H 3.986 0.000 2 79 9 9 GLY HA3 H 4.091 0.000 2 80 9 9 GLY C C 171.088 0.000 1 81 9 9 GLY CA C 44.663 0.003 1 82 9 9 GLY N N 108.987 0.130 1 83 10 10 PRO HA H 4.532 0.003 1 84 10 10 PRO HB2 H 2.219 0.003 2 85 10 10 PRO HB3 H 1.861 0.003 2 86 10 10 PRO HG2 H 1.866 0.001 2 87 10 10 PRO HG3 H 1.836 0.000 2 88 10 10 PRO HD2 H 3.564 0.002 2 89 10 10 PRO HD3 H 3.529 0.001 2 90 10 10 PRO C C 177.233 0.007 1 91 10 10 PRO CA C 62.533 0.040 1 92 10 10 PRO CB C 32.135 0.015 1 93 10 10 PRO CG C 26.957 0.006 1 94 10 10 PRO CD C 49.561 0.015 1 95 10 10 PRO N N 132.817 0.000 1 96 11 11 SER H H 8.249 0.001 1 97 11 11 SER HA H 4.564 0.001 1 98 11 11 SER HB2 H 3.934 0.004 2 99 11 11 SER HB3 H 4.226 0.004 2 100 11 11 SER C C 174.827 0.008 1 101 11 11 SER CA C 57.409 0.121 1 102 11 11 SER CB C 65.171 0.087 1 103 11 11 SER N N 118.082 0.076 1 104 12 12 VAL H H 8.479 0.001 1 105 12 12 VAL HA H 3.509 0.004 1 106 12 12 VAL HB H 2.356 0.004 1 107 12 12 VAL HG1 H 1.054 0.005 2 108 12 12 VAL HG2 H 0.842 0.003 2 109 12 12 VAL C C 177.735 0.012 1 110 12 12 VAL CA C 67.502 0.099 1 111 12 12 VAL CB C 31.907 0.041 1 112 12 12 VAL CG1 C 23.576 0.023 2 113 12 12 VAL CG2 C 22.862 0.027 2 114 12 12 VAL N N 121.720 0.070 1 115 13 13 SER H H 8.621 0.001 1 116 13 13 SER HA H 4.195 0.002 1 117 13 13 SER HB2 H 3.737 0.002 2 118 13 13 SER HB3 H 3.825 0.002 2 119 13 13 SER C C 177.616 0.020 1 120 13 13 SER CA C 61.200 0.123 1 121 13 13 SER CB C 62.986 0.052 1 122 13 13 SER N N 112.543 0.089 1 123 14 14 MET H H 7.856 0.002 1 124 14 14 MET HA H 4.133 0.003 1 125 14 14 MET HB2 H 2.149 0.004 2 126 14 14 MET HB3 H 2.084 0.004 2 127 14 14 MET HG2 H 2.504 0.002 2 128 14 14 MET HG3 H 2.543 0.001 2 129 14 14 MET HE H 2.047 0.000 1 130 14 14 MET C C 178.700 0.002 1 131 14 14 MET CA C 58.225 0.048 1 132 14 14 MET CB C 32.530 0.040 1 133 14 14 MET CG C 32.519 0.015 1 134 14 14 MET CE C 17.200 0.000 1 135 14 14 MET N N 121.892 0.078 1 136 15 15 ALA H H 8.422 0.002 1 137 15 15 ALA HA H 3.873 0.002 1 138 15 15 ALA HB H 1.361 0.004 1 139 15 15 ALA C C 178.601 0.019 1 140 15 15 ALA CA C 55.285 0.056 1 141 15 15 ALA CB C 18.144 0.040 1 142 15 15 ALA N N 122.882 0.063 1 143 16 16 GLN H H 8.470 0.003 1 144 16 16 GLN HA H 3.727 0.002 1 145 16 16 GLN HB2 H 2.201 0.002 2 146 16 16 GLN HB3 H 1.955 0.002 2 147 16 16 GLN HG2 H 2.393 0.001 2 148 16 16 GLN HG3 H 2.136 0.001 2 149 16 16 GLN HE21 H 7.382 0.003 2 150 16 16 GLN HE22 H 6.675 0.002 2 151 16 16 GLN C C 179.590 0.008 1 152 16 16 GLN CA C 59.637 0.033 1 153 16 16 GLN CB C 29.713 0.056 1 154 16 16 GLN CG C 35.381 0.039 1 155 16 16 GLN N N 115.006 0.099 1 156 16 16 GLN NE2 N 111.360 0.314 1 157 17 17 GLN H H 8.009 0.002 1 158 17 17 GLN HA H 3.928 0.003 1 159 17 17 GLN HB2 H 2.120 0.002 2 160 17 17 GLN HB3 H 2.120 0.002 2 161 17 17 GLN HG2 H 2.292 0.006 2 162 17 17 GLN HG3 H 2.462 0.003 2 163 17 17 GLN HE21 H 7.283 0.004 2 164 17 17 GLN HE22 H 6.706 0.004 2 165 17 17 GLN C C 178.219 0.012 1 166 17 17 GLN CA C 58.627 0.075 1 167 17 17 GLN CB C 28.476 0.060 1 168 17 17 GLN CG C 34.022 0.042 1 169 17 17 GLN N N 119.695 0.087 1 170 17 17 GLN NE2 N 111.626 0.121 1 171 18 18 LYS H H 7.911 0.002 1 172 18 18 LYS HA H 4.022 0.004 1 173 18 18 LYS HB2 H 1.854 0.002 2 174 18 18 LYS HB3 H 1.854 0.002 2 175 18 18 LYS HG2 H 1.465 0.001 2 176 18 18 LYS HG3 H 1.465 0.001 2 177 18 18 LYS HD2 H 1.607 0.002 2 178 18 18 LYS HD3 H 1.607 0.002 2 179 18 18 LYS HE2 H 2.919 0.003 2 180 18 18 LYS HE3 H 2.919 0.003 2 181 18 18 LYS CA C 57.765 0.122 1 182 18 18 LYS CB C 32.258 0.078 1 183 18 18 LYS CG C 25.206 0.028 1 184 18 18 LYS CD C 28.764 0.029 1 185 18 18 LYS CE C 41.984 0.046 1 186 18 18 LYS N N 118.901 0.086 1 187 19 19 CYS H H 7.901 0.001 1 188 19 19 CYS HA H 4.701 0.005 1 189 19 19 CYS HB2 H 2.845 0.004 2 190 19 19 CYS HB3 H 2.754 0.003 2 191 19 19 CYS C C 175.739 0.047 1 192 19 19 CYS CA C 54.288 0.173 1 193 19 19 CYS CB C 45.317 0.077 1 194 19 19 CYS N N 116.951 0.047 1 195 20 20 GLY H H 7.793 0.003 1 196 20 20 GLY HA2 H 3.800 0.001 2 197 20 20 GLY HA3 H 4.049 0.002 2 198 20 20 GLY C C 173.554 0.011 1 199 20 20 GLY CA C 45.025 0.046 1 200 20 20 GLY N N 107.624 0.136 1 201 21 21 ALA H H 8.226 0.001 1 202 21 21 ALA HA H 4.109 0.004 1 203 21 21 ALA HB H 1.350 0.001 1 204 21 21 ALA C C 179.190 0.012 1 205 21 21 ALA CA C 53.908 0.108 1 206 21 21 ALA CB C 19.185 0.070 1 207 21 21 ALA N N 120.023 0.038 1 208 22 22 GLU H H 8.633 0.002 1 209 22 22 GLU HA H 4.274 0.004 1 210 22 22 GLU HB2 H 2.202 0.003 2 211 22 22 GLU HB3 H 1.972 0.004 2 212 22 22 GLU HG2 H 2.226 0.001 2 213 22 22 GLU HG3 H 2.262 0.002 2 214 22 22 GLU C C 175.934 0.001 1 215 22 22 GLU CA C 56.406 0.120 1 216 22 22 GLU CB C 29.097 0.149 1 217 22 22 GLU CG C 35.162 0.136 1 218 22 22 GLU N N 114.969 0.103 1 219 23 23 LYS H H 7.244 0.002 1 220 23 23 LYS HA H 4.562 0.002 1 221 23 23 LYS HB2 H 1.641 0.001 2 222 23 23 LYS HB3 H 1.505 0.001 2 223 23 23 LYS HG2 H 1.087 0.001 2 224 23 23 LYS HG3 H 1.321 0.002 2 225 23 23 LYS HD2 H 1.478 0.002 2 226 23 23 LYS HD3 H 1.478 0.002 2 227 23 23 LYS HE2 H 2.849 0.002 2 228 23 23 LYS HE3 H 2.849 0.002 2 229 23 23 LYS C C 174.664 0.028 1 230 23 23 LYS CA C 55.113 0.110 1 231 23 23 LYS CB C 36.431 0.064 1 232 23 23 LYS CG C 26.295 0.049 1 233 23 23 LYS CD C 29.457 0.057 1 234 23 23 LYS CE C 42.305 0.060 1 235 23 23 LYS N N 119.573 0.113 1 236 24 24 VAL H H 8.988 0.002 1 237 24 24 VAL HA H 4.388 0.004 1 238 24 24 VAL HB H 1.737 0.002 1 239 24 24 VAL HG1 H 0.678 0.001 2 240 24 24 VAL HG2 H 0.707 0.002 2 241 24 24 VAL C C 176.919 0.009 1 242 24 24 VAL CA C 60.300 0.057 1 243 24 24 VAL CB C 34.853 0.060 1 244 24 24 VAL CG1 C 20.116 0.101 2 245 24 24 VAL CG2 C 21.169 0.028 2 246 24 24 VAL N N 117.239 0.084 1 247 25 25 VAL H H 8.786 0.002 1 248 25 25 VAL HA H 4.383 0.004 1 249 25 25 VAL HB H 1.935 0.002 1 250 25 25 VAL HG1 H 0.851 0.002 2 251 25 25 VAL HG2 H 0.800 0.001 2 252 25 25 VAL C C 176.344 0.006 1 253 25 25 VAL CA C 63.628 0.033 1 254 25 25 VAL CB C 30.773 0.045 1 255 25 25 VAL CG1 C 22.179 0.022 2 256 25 25 VAL CG2 C 22.379 0.012 2 257 25 25 VAL N N 127.890 0.137 1 258 26 26 SER H H 9.439 0.001 1 259 26 26 SER HA H 5.001 0.002 1 260 26 26 SER HB2 H 3.277 0.002 2 261 26 26 SER HB3 H 3.452 0.006 2 262 26 26 SER C C 171.036 0.012 1 263 26 26 SER CA C 57.846 0.056 1 264 26 26 SER CB C 66.933 0.125 1 265 26 26 SER N N 125.071 0.100 1 266 27 27 CYS H H 9.167 0.003 1 267 27 27 CYS HA H 5.179 0.002 1 268 27 27 CYS HB2 H 3.279 0.002 2 269 27 27 CYS HB3 H 2.636 0.003 2 270 27 27 CYS C C 175.217 0.019 1 271 27 27 CYS CA C 53.477 0.084 1 272 27 27 CYS CB C 38.403 0.043 1 273 27 27 CYS N N 123.873 0.124 1 274 28 28 CYS H H 8.935 0.003 1 275 28 28 CYS HA H 5.623 0.005 1 276 28 28 CYS HB2 H 2.876 0.005 2 277 28 28 CYS HB3 H 2.461 0.007 2 278 28 28 CYS C C 173.060 0.035 1 279 28 28 CYS CA C 56.061 0.077 1 280 28 28 CYS CB C 49.577 0.041 1 281 28 28 CYS N N 127.955 0.136 1 282 29 29 ASN H H 8.926 0.002 1 283 29 29 ASN HA H 4.807 0.002 1 284 29 29 ASN HB2 H 2.924 0.001 2 285 29 29 ASN HB3 H 2.644 0.002 2 286 29 29 ASN HD21 H 7.485 0.003 2 287 29 29 ASN HD22 H 6.672 0.005 2 288 29 29 ASN C C 174.276 0.021 1 289 29 29 ASN CA C 51.802 0.089 1 290 29 29 ASN CB C 37.872 0.040 1 291 29 29 ASN N N 123.250 0.095 1 292 29 29 ASN ND2 N 110.681 0.296 1 293 30 30 SER H H 7.709 0.005 1 294 30 30 SER HA H 4.541 0.002 1 295 30 30 SER HB2 H 3.725 0.003 2 296 30 30 SER HB3 H 3.395 0.005 2 297 30 30 SER C C 175.562 0.000 1 298 30 30 SER CA C 56.731 0.187 1 299 30 30 SER CB C 64.842 0.069 1 300 30 30 SER N N 115.486 0.088 1 301 31 31 LYS H H 9.106 0.003 1 302 31 31 LYS HA H 3.940 0.004 1 303 31 31 LYS HB2 H 1.781 0.004 2 304 31 31 LYS HB3 H 1.723 0.003 2 305 31 31 LYS HG2 H 1.377 0.003 2 306 31 31 LYS HG3 H 1.377 0.003 2 307 31 31 LYS HD2 H 1.607 0.003 2 308 31 31 LYS HD3 H 1.607 0.003 2 309 31 31 LYS HE2 H 2.916 0.004 2 310 31 31 LYS HE3 H 2.916 0.004 2 311 31 31 LYS C C 178.176 0.004 1 312 31 31 LYS CA C 59.242 0.121 1 313 31 31 LYS CB C 32.011 0.028 1 314 31 31 LYS CG C 24.727 0.048 1 315 31 31 LYS CD C 29.048 0.066 1 316 31 31 LYS CE C 41.810 0.059 1 317 31 31 LYS N N 131.4 0.058 1 318 32 32 GLU H H 8.511 0.003 1 319 32 32 GLU HA H 3.995 0.004 1 320 32 32 GLU HB2 H 1.884 0.001 2 321 32 32 GLU HB3 H 1.808 0.001 2 322 32 32 GLU HG2 H 2.399 0.001 2 323 32 32 GLU HG3 H 2.268 0.003 2 324 32 32 GLU C C 178.620 0.020 1 325 32 32 GLU CA C 58.829 0.106 1 326 32 32 GLU CB C 28.951 0.064 1 327 32 32 GLU CG C 36.035 0.070 1 328 32 32 GLU N N 118.304 0.093 1 329 33 33 LEU H H 7.376 0.002 1 330 33 33 LEU HA H 4.020 0.002 1 331 33 33 LEU HB2 H 1.371 0.003 2 332 33 33 LEU HB3 H 1.525 0.003 2 333 33 33 LEU HG H 1.392 0.001 1 334 33 33 LEU HD1 H 0.616 0.001 2 335 33 33 LEU HD2 H 0.728 0.004 2 336 33 33 LEU C C 177.836 0.011 1 337 33 33 LEU CA C 56.458 0.055 1 338 33 33 LEU CB C 42.488 0.030 1 339 33 33 LEU CG C 27.166 0.028 1 340 33 33 LEU CD1 C 24.100 0.032 2 341 33 33 LEU CD2 C 25.871 0.101 2 342 33 33 LEU N N 118.355 0.072 1 343 34 34 LYS H H 7.603 0.002 1 344 34 34 LYS HA H 3.976 0.003 1 345 34 34 LYS HB2 H 1.770 0.003 2 346 34 34 LYS HB3 H 1.770 0.003 2 347 34 34 LYS HG2 H 1.310 0.001 2 348 34 34 LYS HG3 H 1.369 0.001 2 349 34 34 LYS HD2 H 1.565 0.001 2 350 34 34 LYS HD3 H 1.565 0.001 2 351 34 34 LYS HE2 H 2.885 0.001 2 352 34 34 LYS HE3 H 2.885 0.001 2 353 34 34 LYS C C 176.997 0.013 1 354 34 34 LYS CA C 57.993 0.088 1 355 34 34 LYS CB C 32.632 0.036 1 356 34 34 LYS CG C 24.760 0.017 1 357 34 34 LYS CD C 29.107 0.030 1 358 34 34 LYS CE C 41.867 0.014 1 359 34 34 LYS N N 119.116 0.063 1 360 35 35 ASN H H 7.714 0.002 1 361 35 35 ASN HA H 4.681 0.001 1 362 35 35 ASN HB2 H 2.847 0.007 2 363 35 35 ASN HB3 H 2.632 0.003 2 364 35 35 ASN HD21 H 7.523 0.002 2 365 35 35 ASN HD22 H 6.874 0.004 2 366 35 35 ASN C C 175.132 0.026 1 367 35 35 ASN CA C 53.057 0.094 1 368 35 35 ASN CB C 38.965 0.060 1 369 35 35 ASN N N 115.678 0.017 1 370 35 35 ASN ND2 N 112.831 0.073 1 371 36 36 SER H H 7.492 0.003 1 372 36 36 SER HA H 4.323 0.005 1 373 36 36 SER HB2 H 3.876 0.006 2 374 36 36 SER HB3 H 3.821 0.007 2 375 36 36 SER C C 175.030 0.110 1 376 36 36 SER CA C 58.713 0.059 1 377 36 36 SER CB C 63.982 0.075 1 378 36 36 SER N N 115.657 0.129 1 379 37 37 LYS H H 8.506 0.002 1 380 37 37 LYS HA H 4.379 0.003 1 381 37 37 LYS HB2 H 1.669 0.003 2 382 37 37 LYS HB3 H 1.863 0.005 2 383 37 37 LYS HG2 H 1.417 0.002 2 384 37 37 LYS HG3 H 1.368 0.001 2 385 37 37 LYS HD2 H 1.607 0.001 2 386 37 37 LYS HD3 H 1.607 0.001 2 387 37 37 LYS HE2 H 2.928 0.003 2 388 37 37 LYS HE3 H 2.928 0.003 2 389 37 37 LYS C C 176.880 0.018 1 390 37 37 LYS CA C 55.907 0.124 1 391 37 37 LYS CB C 32.955 0.065 1 392 37 37 LYS CG C 24.643 0.015 1 393 37 37 LYS CD C 28.860 0.080 1 394 37 37 LYS CE C 41.966 0.067 1 395 37 37 LYS N N 124.509 0.067 1 396 38 38 SER H H 8.197 0.002 1 397 38 38 SER HA H 4.294 0.002 1 398 38 38 SER HB2 H 3.833 0.002 2 399 38 38 SER HB3 H 3.778 0.001 2 400 38 38 SER C C 175.363 0.004 1 401 38 38 SER CA C 58.862 0.086 1 402 38 38 SER CB C 63.742 0.049 1 403 38 38 SER N N 115.788 0.079 1 404 39 39 GLY H H 8.444 0.003 1 405 39 39 GLY HA2 H 3.760 0.000 2 406 39 39 GLY HA3 H 3.985 0.003 2 407 39 39 GLY C C 173.907 0.106 1 408 39 39 GLY CA C 45.527 0.005 1 409 39 39 GLY N N 111.880 0.112 1 410 40 40 ALA H H 7.865 0.002 1 411 40 40 ALA HA H 4.221 0.002 1 412 40 40 ALA HB H 1.306 0.004 1 413 40 40 ALA C C 177.354 0.018 1 414 40 40 ALA CA C 52.407 0.063 1 415 40 40 ALA CB C 19.381 0.166 1 416 40 40 ALA N N 123.635 0.089 1 417 41 41 GLU H H 8.458 0.003 1 418 41 41 GLU HA H 4.128 0.004 1 419 41 41 GLU HB2 H 1.929 0.003 2 420 41 41 GLU HB3 H 1.870 0.001 2 421 41 41 GLU HG2 H 2.309 0.001 2 422 41 41 GLU HG3 H 2.240 0.001 2 423 41 41 GLU C C 175.838 0.026 1 424 41 41 GLU CA C 56.488 0.057 1 425 41 41 GLU CB C 29.270 0.206 1 426 41 41 GLU CG C 34.237 0.192 1 427 41 41 GLU N N 119.229 0.092 1 428 42 42 ILE H H 8.102 0.006 1 429 42 42 ILE HG2 H 0.711 0.001 1 430 42 42 ILE HD1 H 0.777 0.000 1 431 42 42 ILE C C 173.904 0.000 1 432 42 42 ILE CA C 60.824 0.000 1 433 42 42 ILE CB C 38.711 0.000 1 434 42 42 ILE CG2 C 18.114 0.002 1 435 42 42 ILE N N 123.883 0.140 1 436 43 43 PRO HA H 4.352 0.004 1 437 43 43 PRO HB2 H 2.199 0.000 2 438 43 43 PRO HB3 H 1.999 0.000 2 439 43 43 PRO HG2 H 1.822 0.000 2 440 43 43 PRO HG3 H 1.950 0.002 2 441 43 43 PRO HD2 H 3.607 0.002 2 442 43 43 PRO C C 176.793 0.005 1 443 43 43 PRO CA C 63.065 0.035 1 444 43 43 PRO CB C 32.071 0.014 1 445 43 43 PRO CG C 27.359 0.000 1 446 43 43 PRO CD C 50.978 0.000 1 447 44 44 ILE H H 8.095 0.004 1 448 44 44 ILE HA H 4.051 0.003 1 449 44 44 ILE HB H 1.763 0.011 1 450 44 44 ILE HG12 H 1.398 0.002 2 451 44 44 ILE HG13 H 1.108 0.010 2 452 44 44 ILE HG2 H 0.847 0.000 1 453 44 44 ILE HD1 H 0.825 0.003 1 454 44 44 ILE C C 175.940 0.017 1 455 44 44 ILE CA C 61.179 0.040 1 456 44 44 ILE CB C 38.946 0.068 1 457 44 44 ILE CG1 C 27.165 0.112 1 458 44 44 ILE CG2 C 17.464 0.000 1 459 44 44 ILE N N 120.935 0.049 1 460 45 45 ASP H H 8.364 0.002 1 461 45 45 ASP HA H 4.655 0.000 1 462 45 45 ASP HB2 H 2.722 0.002 2 463 45 45 ASP HB3 H 2.655 0.005 2 464 45 45 ASP C C 174.928 0.027 1 465 45 45 ASP CA C 53.136 0.067 1 466 45 45 ASP CB C 38.846 0.060 1 467 45 45 ASP N N 122.588 0.047 1 468 46 46 VAL H H 8.030 0.004 1 469 46 46 VAL HA H 4.018 0.004 1 470 46 46 VAL HB H 2.032 0.000 1 471 46 46 VAL HG1 H 0.827 0.000 2 472 46 46 VAL HG2 H 0.873 0.000 2 473 46 46 VAL C C 175.985 0.034 1 474 46 46 VAL CA C 62.365 0.008 1 475 46 46 VAL CB C 32.300 0.341 1 476 46 46 VAL CG1 C 20.370 0.000 2 477 46 46 VAL CG2 C 20.918 0.003 2 478 46 46 VAL N N 121.716 0.027 1 479 47 47 LEU H H 8.211 0.003 1 480 47 47 LEU HA H 4.325 0.001 1 481 47 47 LEU HB2 H 1.611 0.000 2 482 47 47 LEU HG H 1.534 0.003 1 483 47 47 LEU HD1 H 0.836 0.002 2 484 47 47 LEU HD2 H 0.733 0.000 2 485 47 47 LEU C C 179.187 0.000 1 486 47 47 LEU CA C 55.218 0.017 1 487 47 47 LEU CB C 42.173 0.045 1 488 47 47 LEU CG C 26.881 0.000 1 489 47 47 LEU CD1 C 24.802 0.000 2 490 47 47 LEU CD2 C 23.289 0.000 2 491 47 47 LEU N N 125.547 0.133 1 492 48 48 SER H H 8.111 0.003 1 493 48 48 SER HB2 H 3.787 0.002 2 494 48 48 SER CA C 58.446 0.060 1 495 48 48 SER CB C 64.073 0.025 1 496 48 48 SER N N 116.720 0.174 1 497 49 49 GLY H H 7.894 0.003 1 498 49 49 GLY HA2 H 3.926 0.002 2 499 49 49 GLY HA3 H 3.926 0.002 2 500 49 49 GLY C C 175.024 0.009 1 501 49 49 GLY CA C 45.989 0.100 1 502 49 49 GLY N N 116.892 0.054 1 503 50 50 GLU H H 7.937 0.003 1 504 50 50 GLU HA H 4.228 0.000 1 505 50 50 GLU HB2 H 2.066 0.000 2 506 50 50 GLU HB3 H 2.066 0.000 2 507 50 50 GLU HG2 H 2.367 0.000 2 508 50 50 GLU HG3 H 2.367 0.000 2 509 50 50 GLU CA C 57.352 0.000 1 510 50 50 GLU CB C 30.086 0.000 1 511 50 50 GLU N N 118.463 0.066 1 512 51 51 CYS H H 8.365 0.000 1 513 51 51 CYS HA H 5.276 0.003 1 514 51 51 CYS HB2 H 2.768 0.006 2 515 51 51 CYS HB3 H 2.768 0.006 2 516 51 51 CYS C C 172.911 0.015 1 517 51 51 CYS CA C 55.996 0.128 1 518 51 51 CYS CB C 47.998 0.085 1 519 51 51 CYS N N 116.815 0.000 1 520 52 52 LYS H H 8.190 0.003 1 521 52 52 LYS HA H 4.557 0.002 1 522 52 52 LYS HB2 H 1.762 0.001 2 523 52 52 LYS HB3 H 1.640 0.001 2 524 52 52 LYS HG2 H 1.377 0.004 2 525 52 52 LYS HG3 H 1.377 0.004 2 526 52 52 LYS HD2 H 1.636 0.001 2 527 52 52 LYS HD3 H 1.664 0.001 2 528 52 52 LYS HE2 H 2.943 0.002 2 529 52 52 LYS HE3 H 2.943 0.002 2 530 52 52 LYS C C 175.989 0.018 1 531 52 52 LYS CA C 54.167 0.071 1 532 52 52 LYS CB C 35.109 0.025 1 533 52 52 LYS CG C 24.477 0.027 1 534 52 52 LYS CD C 29.072 0.052 1 535 52 52 LYS CE C 42.181 0.087 1 536 52 52 LYS N N 121.459 0.075 1 537 53 53 ASN H H 8.995 0.005 1 538 53 53 ASN HA H 4.457 0.004 1 539 53 53 ASN HB2 H 2.593 0.001 2 540 53 53 ASN HB3 H 2.557 0.001 2 541 53 53 ASN HD21 H 7.373 0.001 2 542 53 53 ASN HD22 H 6.860 0.003 2 543 53 53 ASN C C 175.355 0.006 1 544 53 53 ASN CA C 53.808 0.085 1 545 53 53 ASN CB C 37.392 0.057 1 546 53 53 ASN N N 124.454 0.106 1 547 53 53 ASN ND2 N 111.745 0.345 1 548 54 54 ILE H H 7.770 0.002 1 549 54 54 ILE HA H 4.366 0.003 1 550 54 54 ILE HB H 1.494 0.001 1 551 54 54 ILE HG12 H 1.472 0.001 2 552 54 54 ILE HG13 H 1.144 0.002 2 553 54 54 ILE HG2 H 0.745 0.002 1 554 54 54 ILE HD1 H 0.713 0.002 1 555 54 54 ILE C C 173.803 0.000 1 556 54 54 ILE CA C 59.462 0.036 1 557 54 54 ILE CB C 38.209 0.102 1 558 54 54 ILE CG1 C 27.831 0.025 1 559 54 54 ILE CG2 C 16.521 0.017 1 560 54 54 ILE CD1 C 13.059 0.120 1 561 54 54 ILE N N 125.003 0.082 1 562 55 55 PRO HA H 4.237 0.003 1 563 55 55 PRO HB2 H 2.308 0.001 2 564 55 55 PRO HB3 H 1.861 0.003 2 565 55 55 PRO HG2 H 2.045 0.001 2 566 55 55 PRO HG3 H 1.952 0.001 2 567 55 55 PRO HD2 H 4.027 0.001 2 568 55 55 PRO HD3 H 3.462 0.000 2 569 55 55 PRO C C 177.923 0.012 1 570 55 55 PRO CA C 63.576 0.152 1 571 55 55 PRO CB C 32.346 0.062 1 572 55 55 PRO CG C 27.720 0.033 1 573 55 55 PRO CD C 51.363 0.093 1 574 55 55 PRO N N 141.715 0.023 1 575 56 56 ILE H H 8.486 0.003 1 576 56 56 ILE HA H 3.710 0.003 1 577 56 56 ILE HB H 1.832 0.002 1 578 56 56 ILE HG12 H 1.410 0.002 2 579 56 56 ILE HG13 H 1.285 0.001 2 580 56 56 ILE HG2 H 0.837 0.002 1 581 56 56 ILE HD1 H 0.806 0.002 1 582 56 56 ILE C C 177.388 0.021 1 583 56 56 ILE CA C 62.972 0.067 1 584 56 56 ILE CB C 37.906 0.035 1 585 56 56 ILE CG1 C 28.379 0.075 1 586 56 56 ILE CG2 C 17.738 0.054 1 587 56 56 ILE CD1 C 12.831 0.040 1 588 56 56 ILE N N 124.418 0.091 1 589 57 57 ASN H H 8.632 0.002 1 590 57 57 ASN HA H 4.337 0.004 1 591 57 57 ASN HB2 H 2.714 0.004 2 592 57 57 ASN HB3 H 2.675 0.001 2 593 57 57 ASN HD21 H 7.551 0.002 2 594 57 57 ASN HD22 H 6.804 0.005 2 595 57 57 ASN C C 176.751 0.008 1 596 57 57 ASN CA C 55.820 0.047 1 597 57 57 ASN CB C 37.279 0.269 1 598 57 57 ASN N N 119.225 0.075 1 599 57 57 ASN ND2 N 113.259 0.046 1 600 58 58 ILE H H 7.066 0.003 1 601 58 58 ILE HA H 3.681 0.005 1 602 58 58 ILE HB H 1.780 0.003 1 603 58 58 ILE HG12 H 1.322 0.003 2 604 58 58 ILE HG13 H 1.109 0.003 2 605 58 58 ILE HG2 H 0.283 0.002 1 606 58 58 ILE HD1 H 0.682 0.001 1 607 58 58 ILE C C 177.806 0.016 1 608 58 58 ILE CA C 62.473 0.037 1 609 58 58 ILE CB C 37.358 0.048 1 610 58 58 ILE CG1 C 27.840 0.045 1 611 58 58 ILE CG2 C 16.877 0.039 1 612 58 58 ILE CD1 C 11.702 0.040 1 613 58 58 ILE N N 119.019 0.071 1 614 59 59 LEU H H 7.420 0.002 1 615 59 59 LEU HA H 3.698 0.002 1 616 59 59 LEU HB2 H 1.775 0.004 2 617 59 59 LEU HB3 H 1.177 0.004 2 618 59 59 LEU HG H 1.569 0.004 1 619 59 59 LEU HD1 H 0.468 0.002 2 620 59 59 LEU HD2 H 0.731 0.002 2 621 59 59 LEU C C 179.452 0.005 1 622 59 59 LEU CA C 57.298 0.055 1 623 59 59 LEU CB C 40.521 0.112 1 624 59 59 LEU CG C 25.926 0.059 1 625 59 59 LEU CD1 C 22.669 0.029 2 626 59 59 LEU CD2 C 26.224 0.001 2 627 59 59 LEU N N 119.192 0.075 1 628 60 60 THR H H 8.149 0.002 1 629 60 60 THR HA H 3.816 0.003 1 630 60 60 THR HB H 4.110 0.002 1 631 60 60 THR HG2 H 1.136 0.002 1 632 60 60 THR C C 175.627 0.013 1 633 60 60 THR CA C 65.600 0.048 1 634 60 60 THR CB C 69.360 0.064 1 635 60 60 THR CG2 C 21.537 0.128 1 636 60 60 THR N N 112.036 0.105 1 637 61 61 ILE H H 6.890 0.013 1 638 61 61 ILE HA H 4.308 0.003 1 639 61 61 ILE HB H 1.983 0.002 1 640 61 61 ILE HG12 H 1.376 0.002 2 641 61 61 ILE HG13 H 1.197 0.002 2 642 61 61 ILE HG2 H 0.837 0.001 1 643 61 61 ILE HD1 H 0.779 0.005 1 644 61 61 ILE C C 175.769 0.017 1 645 61 61 ILE CA C 61.908 0.051 1 646 61 61 ILE CB C 38.198 0.053 1 647 61 61 ILE CG1 C 26.685 0.035 1 648 61 61 ILE CG2 C 17.541 0.048 1 649 61 61 ILE CD1 C 13.534 0.056 1 650 61 61 ILE N N 113.924 0.110 1 651 62 62 ASN H H 7.337 0.002 1 652 62 62 ASN HA H 5.103 0.004 1 653 62 62 ASN HB2 H 2.928 0.005 2 654 62 62 ASN HB3 H 2.396 0.003 2 655 62 62 ASN HD21 H 7.792 0.003 2 656 62 62 ASN HD22 H 7.312 0.002 2 657 62 62 ASN C C 175.021 0.008 1 658 62 62 ASN CA C 53.262 0.144 1 659 62 62 ASN CB C 40.471 0.050 1 660 62 62 ASN N N 121.158 0.082 1 661 62 62 ASN ND2 N 118.389 0.026 1 662 63 63 GLN H H 7.838 0.001 1 663 63 63 GLN HA H 3.803 0.002 1 664 63 63 GLN HB2 H 2.034 0.005 2 665 63 63 GLN HB3 H 2.034 0.005 2 666 63 63 GLN HG2 H 2.406 0.001 2 667 63 63 GLN HG3 H 2.352 0.003 2 668 63 63 GLN HE21 H 7.257 0.001 2 669 63 63 GLN HE22 H 7.345 0.000 2 670 63 63 GLN C C 176.770 0.018 1 671 63 63 GLN CA C 59.184 0.029 1 672 63 63 GLN CB C 30.562 0.041 1 673 63 63 GLN CG C 34.987 0.003 1 674 63 63 GLN N N 115.942 0.059 1 675 63 63 GLN NE2 N 115.930 0.066 1 676 64 64 LEU H H 8.390 0.002 1 677 64 64 LEU HA H 4.489 0.002 1 678 64 64 LEU HB2 H 1.677 0.001 2 679 64 64 LEU HB3 H 1.645 0.001 2 680 64 64 LEU HG H 1.589 0.002 1 681 64 64 LEU HD1 H 0.870 0.002 2 682 64 64 LEU HD2 H 0.798 0.002 2 683 64 64 LEU C C 177.043 0.032 1 684 64 64 LEU CA C 54.587 0.064 1 685 64 64 LEU CB C 41.443 0.020 1 686 64 64 LEU CG C 27.143 0.057 1 687 64 64 LEU CD1 C 25.099 0.044 2 688 64 64 LEU CD2 C 22.459 0.085 2 689 64 64 LEU N N 115.370 0.084 1 690 65 65 ILE H H 7.408 0.002 1 691 65 65 ILE HA H 4.408 0.001 1 692 65 65 ILE HB H 2.208 0.003 1 693 65 65 ILE HG12 H 1.596 0.001 2 694 65 65 ILE HG13 H 1.407 0.001 2 695 65 65 ILE HG2 H 1.025 0.003 1 696 65 65 ILE HD1 H 0.789 0.001 1 697 65 65 ILE CA C 57.083 0.048 1 698 65 65 ILE CB C 38.318 0.029 1 699 65 65 ILE CG1 C 27.331 0.018 1 700 65 65 ILE CG2 C 17.425 0.031 1 701 65 65 ILE CD1 C 10.394 0.022 1 702 65 65 ILE N N 122.430 0.084 1 703 66 66 PRO HA H 4.367 0.002 1 704 66 66 PRO HB2 H 2.143 0.001 2 705 66 66 PRO HB3 H 1.739 0.001 2 706 66 66 PRO HG2 H 1.812 0.000 2 707 66 66 PRO HG3 H 1.812 0.000 2 708 66 66 PRO HD2 H 3.484 0.000 2 709 66 66 PRO HD3 H 3.458 0.001 2 710 66 66 PRO C C 178.663 0.012 1 711 66 66 PRO CA C 63.744 0.082 1 712 66 66 PRO CB C 32.068 0.044 1 713 66 66 PRO CG C 28.026 0.021 1 714 66 66 PRO CD C 51.649 0.035 1 715 67 67 ILE H H 8.649 0.002 1 716 67 67 ILE HA H 4.226 0.003 1 717 67 67 ILE HB H 1.558 0.002 1 718 67 67 ILE HG12 H 1.555 0.004 2 719 67 67 ILE HG13 H 1.249 0.002 2 720 67 67 ILE HG2 H 0.935 0.001 1 721 67 67 ILE HD1 H 0.897 0.005 1 722 67 67 ILE C C 176.115 0.040 1 723 67 67 ILE CA C 61.966 0.082 1 724 67 67 ILE CB C 38.641 0.073 1 725 67 67 ILE CG1 C 30.475 0.041 1 726 67 67 ILE CG2 C 18.158 0.027 1 727 67 67 ILE CD1 C 16.027 0.055 1 728 67 67 ILE N N 125.590 0.085 1 729 68 68 ASN H H 8.679 0.002 1 730 68 68 ASN HA H 4.445 0.007 1 731 68 68 ASN HB2 H 2.789 0.003 2 732 68 68 ASN HB3 H 2.751 0.003 2 733 68 68 ASN HD21 H 7.405 0.004 2 734 68 68 ASN HD22 H 6.713 0.002 2 735 68 68 ASN C C 176.208 0.039 1 736 68 68 ASN CA C 54.807 0.150 1 737 68 68 ASN CB C 37.066 0.017 1 738 68 68 ASN N N 120.576 0.062 1 739 68 68 ASN ND2 N 110.431 0.178 1 740 69 69 ASN H H 7.671 0.003 1 741 69 69 ASN HA H 4.060 0.003 1 742 69 69 ASN HB2 H 1.842 0.004 2 743 69 69 ASN HB3 H 2.054 0.006 2 744 69 69 ASN HD21 H 6.967 0.002 2 745 69 69 ASN HD22 H 6.727 0.003 2 746 69 69 ASN C C 175.649 0.015 1 747 69 69 ASN CA C 55.187 0.070 1 748 69 69 ASN CB C 37.417 0.060 1 749 69 69 ASN N N 118.398 0.093 1 750 69 69 ASN ND2 N 111.287 0.211 1 751 70 70 PHE H H 7.761 0.002 1 752 70 70 PHE HA H 4.605 0.003 1 753 70 70 PHE HB2 H 3.414 0.003 2 754 70 70 PHE HB3 H 2.539 0.007 2 755 70 70 PHE HD1 H 7.123 0.000 3 756 70 70 PHE HD2 H 7.123 0.000 3 757 70 70 PHE HE1 H 7.118 0.000 3 758 70 70 PHE HE2 H 7.118 0.000 3 759 70 70 PHE HZ H 7.125 0.000 1 760 70 70 PHE C C 174.407 0.004 1 761 70 70 PHE CA C 56.938 0.087 1 762 70 70 PHE CB C 39.975 0.056 1 763 70 70 PHE N N 115.571 0.102 1 764 71 71 CYS H H 7.155 0.003 1 765 71 71 CYS HA H 4.931 0.003 1 766 71 71 CYS HB2 H 2.897 0.006 2 767 71 71 CYS HB3 H 2.428 0.002 2 768 71 71 CYS C C 172.436 0.005 1 769 71 71 CYS CA C 54.565 0.085 1 770 71 71 CYS CB C 38.139 0.032 1 771 71 71 CYS N N 116.069 0.114 1 772 72 72 SER H H 9.201 0.003 1 773 72 72 SER HA H 4.568 0.003 1 774 72 72 SER HB2 H 3.866 0.001 2 775 72 72 SER HB3 H 3.795 0.003 2 776 72 72 SER C C 173.337 0.050 1 777 72 72 SER CA C 58.944 0.114 1 778 72 72 SER CB C 63.279 0.115 1 779 72 72 SER N N 124.878 0.082 1 780 73 73 ASP H H 6.987 0.002 1 781 73 73 ASP HA H 4.923 0.004 1 782 73 73 ASP HB2 H 2.886 0.005 2 783 73 73 ASP HB3 H 2.142 0.003 2 784 73 73 ASP C C 173.953 0.025 1 785 73 73 ASP CA C 53.638 0.166 1 786 73 73 ASP CB C 41.210 0.103 1 787 73 73 ASP N N 123.423 0.086 1 788 74 74 THR H H 8.270 0.002 1 789 74 74 THR HA H 4.482 0.004 1 790 74 74 THR HB H 3.907 0.003 1 791 74 74 THR HG2 H 0.977 0.002 1 792 74 74 THR C C 175.695 0.019 1 793 74 74 THR CA C 62.759 0.060 1 794 74 74 THR CB C 69.452 0.077 1 795 74 74 THR CG2 C 21.782 0.031 1 796 74 74 THR N N 119.691 0.167 1 797 75 75 VAL H H 9.382 0.002 1 798 75 75 VAL HA H 4.315 0.005 1 799 75 75 VAL HB H 2.040 0.003 1 800 75 75 VAL HG1 H 0.875 0.000 2 801 75 75 VAL HG2 H 0.890 0.001 2 802 75 75 VAL C C 175.682 0.022 1 803 75 75 VAL CA C 64.366 0.079 1 804 75 75 VAL CB C 30.530 0.034 1 805 75 75 VAL CG1 C 22.459 0.202 2 806 75 75 VAL CG2 C 23.150 0.074 2 807 75 75 VAL N N 135.424 0.130 1 808 76 76 SER H H 9.120 0.003 1 809 76 76 SER HA H 5.233 0.003 1 810 76 76 SER HB2 H 3.394 0.003 2 811 76 76 SER HB3 H 3.280 0.004 2 812 76 76 SER C C 171.030 0.000 1 813 76 76 SER CA C 58.022 0.059 1 814 76 76 SER CB C 68.061 0.102 1 815 76 76 SER N N 123.681 0.086 1 816 77 77 CYS HA H 5.296 0.003 1 817 77 77 CYS HB2 H 2.720 0.006 2 818 77 77 CYS HB3 H 2.621 0.002 2 819 77 77 CYS CA C 52.865 0.016 1 820 77 77 CYS CB C 38.421 0.018 1 821 78 78 CYS H H 9.248 0.003 1 822 78 78 CYS HA H 5.886 0.002 1 823 78 78 CYS HB2 H 2.945 0.001 2 824 78 78 CYS HB3 H 2.740 0.004 2 825 78 78 CYS C C 173.708 0.004 1 826 78 78 CYS CA C 55.374 0.051 1 827 78 78 CYS CB C 48.946 0.010 1 828 78 78 CYS N N 125.101 0.056 1 829 79 79 SER H H 8.810 0.003 1 830 79 79 SER HA H 4.452 0.006 1 831 79 79 SER HB2 H 4.066 0.003 2 832 79 79 SER HB3 H 3.985 0.002 2 833 79 79 SER C C 173.452 0.000 1 834 79 79 SER CA C 58.401 0.031 1 835 79 79 SER CB C 64.546 0.109 1 836 79 79 SER N N 116.631 0.096 1 837 80 80 GLY H H 8.290 0.002 1 838 80 80 GLY HA2 H 3.779 0.001 2 839 80 80 GLY HA3 H 3.933 0.001 2 840 80 80 GLY C C 174.282 0.012 1 841 80 80 GLY CA C 45.048 0.015 1 842 80 80 GLY N N 106.926 0.039 1 843 81 81 GLU H H 8.316 0.001 1 844 81 81 GLU HA H 4.114 0.006 1 845 81 81 GLU HB2 H 2.189 0.002 2 846 81 81 GLU HB3 H 1.882 0.003 2 847 81 81 GLU HG2 H 2.334 0.001 2 848 81 81 GLU HG3 H 2.273 0.004 2 849 81 81 GLU C C 176.389 0.007 1 850 81 81 GLU CA C 56.881 0.057 1 851 81 81 GLU CB C 29.558 0.029 1 852 81 81 GLU CG C 35.003 0.005 1 853 81 81 GLU N N 121.520 0.082 1 854 82 82 GLN H H 8.535 0.005 1 855 82 82 GLN HA H 4.411 0.002 1 856 82 82 GLN HB2 H 2.031 0.008 2 857 82 82 GLN HB3 H 1.836 0.006 2 858 82 82 GLN HG2 H 2.271 0.004 2 859 82 82 GLN HG3 H 2.271 0.004 2 860 82 82 GLN HE21 H 7.430 0.002 2 861 82 82 GLN HE22 H 6.777 0.004 2 862 82 82 GLN C C 175.809 0.036 1 863 82 82 GLN CA C 54.995 0.069 1 864 82 82 GLN CB C 30.698 0.034 1 865 82 82 GLN CG C 33.751 0.040 1 866 82 82 GLN N N 122.672 0.116 1 867 82 82 GLN NE2 N 112.141 0.223 1 868 83 83 ILE H H 8.178 0.002 1 869 83 83 ILE HA H 3.912 0.003 1 870 83 83 ILE HB H 1.756 0.004 1 871 83 83 ILE HG12 H 1.467 0.006 2 872 83 83 ILE HG13 H 1.143 0.004 2 873 83 83 ILE HG2 H 0.831 0.002 1 874 83 83 ILE HD1 H 0.804 0.004 1 875 83 83 ILE C C 177.123 0.035 1 876 83 83 ILE CA C 62.259 0.045 1 877 83 83 ILE CB C 37.843 0.068 1 878 83 83 ILE CG1 C 27.800 0.036 1 879 83 83 ILE CG2 C 17.069 0.016 1 880 83 83 ILE CD1 C 12.883 0.083 1 881 83 83 ILE N N 122.975 0.102 1 882 84 84 GLY H H 8.589 0.002 1 883 84 84 GLY HA2 H 3.645 0.002 2 884 84 84 GLY HA3 H 4.075 0.004 2 885 84 84 GLY C C 174.009 0.006 1 886 84 84 GLY CA C 45.330 0.064 1 887 84 84 GLY N N 114.059 0.134 1 888 85 85 LEU H H 7.798 0.001 1 889 85 85 LEU HA H 4.568 0.004 1 890 85 85 LEU HB2 H 1.683 0.001 2 891 85 85 LEU HB3 H 1.624 0.002 2 892 85 85 LEU HG H 1.517 0.001 1 893 85 85 LEU HD1 H 0.871 0.001 2 894 85 85 LEU HD2 H 0.826 0.002 2 895 85 85 LEU C C 177.715 0.012 1 896 85 85 LEU CA C 54.541 0.065 1 897 85 85 LEU CB C 42.619 0.054 1 898 85 85 LEU CG C 27.035 0.029 1 899 85 85 LEU CD1 C 25.265 0.046 2 900 85 85 LEU CD2 C 23.462 0.114 2 901 85 85 LEU N N 121.427 0.076 1 902 86 86 VAL H H 8.159 0.003 1 903 86 86 VAL HA H 4.091 0.002 1 904 86 86 VAL HB H 2.118 0.005 1 905 86 86 VAL HG1 H 0.872 0.005 2 906 86 86 VAL HG2 H 0.884 0.001 2 907 86 86 VAL C C 175.564 0.015 1 908 86 86 VAL CA C 63.032 0.034 1 909 86 86 VAL CB C 32.552 0.039 1 910 86 86 VAL CG1 C 20.165 0.203 2 911 86 86 VAL CG2 C 21.289 0.036 2 912 86 86 VAL N N 118.694 0.073 1 913 87 87 ASN H H 7.763 0.002 1 914 87 87 ASN HA H 5.369 0.010 1 915 87 87 ASN HB2 H 2.513 0.004 2 916 87 87 ASN HB3 H 2.513 0.004 2 917 87 87 ASN HD21 H 7.284 0.003 2 918 87 87 ASN HD22 H 6.696 0.004 2 919 87 87 ASN C C 174.974 0.010 1 920 87 87 ASN CA C 52.534 0.116 1 921 87 87 ASN CB C 40.942 0.067 1 922 87 87 ASN N N 118.070 0.101 1 923 87 87 ASN ND2 N 112.151 0.182 1 924 88 88 ILE H H 8.716 0.002 1 925 88 88 ILE HA H 4.357 0.002 1 926 88 88 ILE HB H 1.842 0.003 1 927 88 88 ILE HG12 H 1.333 0.001 2 928 88 88 ILE HG13 H 0.891 0.002 2 929 88 88 ILE HG2 H 0.714 0.003 1 930 88 88 ILE HD1 H 0.693 0.001 1 931 88 88 ILE C C 174.332 0.025 1 932 88 88 ILE CA C 60.371 0.101 1 933 88 88 ILE CB C 40.449 0.045 1 934 88 88 ILE CG1 C 25.475 0.012 1 935 88 88 ILE CG2 C 18.125 0.022 1 936 88 88 ILE CD1 C 13.725 0.043 1 937 88 88 ILE N N 117.282 0.081 1 938 89 89 GLN H H 8.069 0.002 1 939 89 89 GLN HA H 5.064 0.003 1 940 89 89 GLN HB2 H 1.881 0.001 2 941 89 89 GLN HB3 H 1.712 0.000 2 942 89 89 GLN HG2 H 2.198 0.002 2 943 89 89 GLN HG3 H 2.144 0.003 2 944 89 89 GLN HE21 H 7.482 0.004 2 945 89 89 GLN HE22 H 6.533 0.001 2 946 89 89 GLN C C 177.101 0.017 1 947 89 89 GLN CA C 54.780 0.080 1 948 89 89 GLN CB C 30.846 0.048 1 949 89 89 GLN CG C 33.841 0.060 1 950 89 89 GLN N N 119.648 0.049 1 951 89 89 GLN NE2 N 111.953 0.009 1 952 90 90 CYS H H 9.110 0.003 1 953 90 90 CYS HA H 5.833 0.002 1 954 90 90 CYS HB2 H 2.824 0.002 2 955 90 90 CYS HB3 H 2.613 0.004 2 956 90 90 CYS C C 172.900 0.024 1 957 90 90 CYS CA C 55.557 0.061 1 958 90 90 CYS CB C 50.858 0.092 1 959 90 90 CYS N N 121.680 0.060 1 960 91 91 THR H H 8.610 0.003 1 961 91 91 THR HA H 4.864 0.002 1 962 91 91 THR HB H 3.938 0.010 1 963 91 91 THR HG2 H 1.048 0.001 1 964 91 91 THR C C 172.155 0.000 1 965 91 91 THR CA C 58.167 0.049 1 966 91 91 THR CB C 70.826 0.050 1 967 91 91 THR CG2 C 21.362 0.075 1 968 91 91 THR N N 114.763 0.110 1 969 92 92 PRO HA H 4.602 0.004 1 970 92 92 PRO HB2 H 1.998 0.003 2 971 92 92 PRO HB3 H 1.787 0.003 2 972 92 92 PRO HG2 H 2.045 0.000 2 973 92 92 PRO HG3 H 2.045 0.000 2 974 92 92 PRO HD2 H 3.776 0.001 2 975 92 92 PRO HD3 H 3.575 0.001 2 976 92 92 PRO C C 176.585 0.016 1 977 92 92 PRO CA C 62.813 0.034 1 978 92 92 PRO CB C 32.161 0.081 1 979 92 92 PRO CG C 27.493 0.028 1 980 92 92 PRO CD C 50.862 0.034 1 981 93 93 ILE H H 8.296 0.001 1 982 93 93 ILE HA H 4.075 0.003 1 983 93 93 ILE HB H 1.580 0.002 1 984 93 93 ILE HG12 H 1.416 0.002 2 985 93 93 ILE HG13 H 0.970 0.001 2 986 93 93 ILE HG2 H 0.752 0.002 1 987 93 93 ILE HD1 H 0.754 0.001 1 988 93 93 ILE C C 175.203 0.017 1 989 93 93 ILE CA C 62.092 0.044 1 990 93 93 ILE CB C 38.085 0.062 1 991 93 93 ILE CG1 C 27.949 0.047 1 992 93 93 ILE CG2 C 17.498 0.059 1 993 93 93 ILE CD1 C 14.246 0.053 1 994 93 93 ILE N N 121.386 0.106 1 995 94 94 LEU H H 8.345 0.002 1 996 94 94 LEU HA H 4.452 0.003 1 997 94 94 LEU HB2 H 1.605 0.001 2 998 94 94 LEU HB3 H 1.580 0.001 2 999 94 94 LEU HG H 1.476 0.005 1 1000 94 94 LEU HD1 H 0.834 0.001 2 1001 94 94 LEU HD2 H 0.815 0.001 2 1002 94 94 LEU C C 176.048 0.076 1 1003 94 94 LEU CA C 54.507 0.060 1 1004 94 94 LEU CB C 42.717 0.010 1 1005 94 94 LEU CG C 27.055 0.035 1 1006 94 94 LEU CD1 C 25.316 0.036 2 1007 94 94 LEU CD2 C 23.224 0.013 2 1008 94 94 LEU N N 126.768 0.120 1 1009 95 95 SER H H 7.846 0.002 1 1010 95 95 SER HA H 4.135 0.002 1 1011 95 95 SER HB2 H 3.740 0.001 2 1012 95 95 SER HB3 H 3.740 0.001 2 1013 95 95 SER C C 178.437 0.000 1 1014 95 95 SER CA C 59.985 0.127 1 1015 95 95 SER CB C 64.728 0.112 1 1016 95 95 SER N N 121.226 0.064 1 stop_ save_