data_25976 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the HYD1 hydrophobin from Schizophyllum commune ; _BMRB_accession_number 25976 _BMRB_flat_file_name bmr25976.str _Entry_type original _Submission_date 2016-02-21 _Accession_date 2016-03-10 _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 Langelaan David . . 2 Smith Steven . . 3 Grondin Julie . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 458 "13C chemical shifts" 379 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-03-30 original BMRB . stop_ _Original_release_date 2016-03-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of a fungal hydrophobin ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Langelaan David . . 2 Smith Steven . . 3 Master Emma . . 4 Gandier Julie-Anne . . 5 Grondin Julie . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'fungal hydrophobin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Hydrophobin $Hydrophobin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Hydrophobin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Hydrophobin _Molecular_mass 10873.522 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; KAMADIGSTAVPRDVNGGTP PKSCSSGPVYCCNKTEDSKH LDKGTTALLGLLNIKIGDLK DLVGLNCSPLSVIGVGGNSC SAQTVCCTNTYQHGLVNVGC TPINIGL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . LYS 2 . ALA 3 12 MET 4 13 ALA 5 14 ASP 6 15 ILE 7 16 GLY 8 17 SER 9 18 THR 10 19 ALA 11 20 VAL 12 21 PRO 13 22 ARG 14 23 ASP 15 24 VAL 16 25 ASN 17 26 GLY 18 27 GLY 19 28 THR 20 29 PRO 21 30 PRO 22 31 LYS 23 32 SER 24 33 CYS 25 34 SER 26 35 SER 27 36 GLY 28 37 PRO 29 38 VAL 30 39 TYR 31 40 CYS 32 41 CYS 33 42 ASN 34 43 LYS 35 44 THR 36 45 GLU 37 46 ASP 38 47 SER 39 48 LYS 40 49 HIS 41 50 LEU 42 51 ASP 43 52 LYS 44 53 GLY 45 54 THR 46 55 THR 47 56 ALA 48 57 LEU 49 58 LEU 50 59 GLY 51 60 LEU 52 61 LEU 53 62 ASN 54 63 ILE 55 64 LYS 56 65 ILE 57 66 GLY 58 67 ASP 59 68 LEU 60 69 LYS 61 70 ASP 62 71 LEU 63 72 VAL 64 73 GLY 65 74 LEU 66 75 ASN 67 76 CYS 68 77 SER 69 78 PRO 70 79 LEU 71 80 SER 72 81 VAL 73 82 ILE 74 83 GLY 75 84 VAL 76 85 GLY 77 86 GLY 78 87 ASN 79 88 SER 80 89 CYS 81 90 SER 82 91 ALA 83 92 GLN 84 93 THR 85 94 VAL 86 95 CYS 87 96 CYS 88 97 THR 89 98 ASN 90 99 THR 91 100 TYR 92 101 GLN 93 102 HIS 94 103 GLY 95 104 LEU 96 105 VAL 97 106 ASN 98 107 VAL 99 108 GLY 100 109 CYS 101 110 THR 102 111 PRO 103 112 ILE 104 113 ASN 105 114 ILE 106 115 GLY 107 116 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP D8QCG9_SCHCM HYD1 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Hydrophobin 'Schizophyllum commune' 5334 Eukaryota Fungi Schizophyllum commune 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 $Hydrophobin 'recombinant technology' . Escherichia coli . 'pET 32' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Hydrophobin 1 mM '[U-13C; U-15N]' TRIS 25 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version . loop_ _Vendor _Address _Electronic_address 'Wim F. Vranken, Wayne Boucher, Tim J. Stevens, Rasmus H. Fogh,' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.3 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_1H-15N_Heteronuclear_NOE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N Heteronuclear NOE' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 8 . pH pressure 1 . atm temperature 303 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 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 CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Hydrophobin _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 12 3 MET HE H 2.131 0.02 1 2 12 3 MET CE C 16.717 0.2 1 3 15 6 ILE HA H 3.667 0.006 1 4 15 6 ILE HB H 1.971 0.007 1 5 15 6 ILE HG12 H 1.253 0.008 2 6 15 6 ILE HG13 H 1.464 0.007 2 7 15 6 ILE HG2 H 1.001 0.001 1 8 15 6 ILE HD1 H 0.929 0.001 1 9 15 6 ILE CA C 62.481 0.054 1 10 15 6 ILE CB C 38.667 0.034 1 11 15 6 ILE CG1 C 27.189 0.021 1 12 15 6 ILE CG2 C 17.428 0.02 1 13 15 6 ILE CD1 C 13.794 0.149 1 14 21 12 PRO HA H 4.118 0.002 1 15 21 12 PRO HB2 H 2.067 0.007 2 16 21 12 PRO HB3 H 2.345 0.005 2 17 21 12 PRO HG3 H 2.000 0.02 1 18 21 12 PRO HD2 H 3.336 0.004 2 19 21 12 PRO HD3 H 3.417 0.005 2 20 21 12 PRO CA C 64.090 0.031 1 21 21 12 PRO CB C 31.696 0.023 1 22 21 12 PRO CG C 26.544 0.043 1 23 21 12 PRO CD C 48.983 0.02 1 24 26 17 GLY H H 8.384 0.007 1 25 26 17 GLY HA3 H 3.948 0.001 1 26 26 17 GLY C C 175.035 0.019 1 27 26 17 GLY CA C 45.546 0.019 1 28 26 17 GLY N N 114.290 0.038 1 29 27 18 GLY H H 8.407 0.003 1 30 27 18 GLY HA3 H 3.998 0.001 1 31 27 18 GLY C C 174.008 0.031 1 32 27 18 GLY CA C 45.126 0.052 1 33 27 18 GLY N N 108.899 0.026 1 34 28 19 THR H H 8.094 0.004 1 35 28 19 THR HA H 4.606 0.005 1 36 28 19 THR HB H 4.111 0.007 1 37 28 19 THR HG2 H 1.238 0.001 1 38 28 19 THR C C 172.495 0.2 1 39 28 19 THR CA C 59.831 0.037 1 40 28 19 THR CB C 69.774 0.103 1 41 28 19 THR CG2 C 21.607 0.084 1 42 28 19 THR N N 116.542 0.026 1 43 29 20 PRO HA H 4.692 0.003 1 44 29 20 PRO HB2 H 2.370 0.007 2 45 29 20 PRO HB3 H 1.897 0.006 2 46 29 20 PRO HG2 H 2.008 0.002 2 47 29 20 PRO HG3 H 2.057 0.002 2 48 29 20 PRO HD2 H 3.686 0.006 2 49 29 20 PRO HD3 H 3.903 0.007 2 50 29 20 PRO CA C 61.684 0.046 1 51 29 20 PRO CB C 30.961 0.028 1 52 29 20 PRO CG C 27.502 0.027 1 53 29 20 PRO CD C 51.093 0.023 1 54 30 21 PRO HA H 4.449 0.006 1 55 30 21 PRO HB2 H 2.313 0.008 2 56 30 21 PRO HB3 H 1.932 0.008 2 57 30 21 PRO HG3 H 2.042 0.005 1 58 30 21 PRO HD2 H 3.672 0.012 2 59 30 21 PRO HD3 H 3.820 0.007 2 60 30 21 PRO C C 176.740 0.2 1 61 30 21 PRO CA C 62.957 0.064 1 62 30 21 PRO CB C 32.237 0.038 1 63 30 21 PRO CG C 27.423 0.025 1 64 30 21 PRO CD C 50.578 0.044 1 65 31 22 LYS H H 8.369 0.002 1 66 31 22 LYS HA H 4.342 0.007 1 67 31 22 LYS HB2 H 1.732 0.007 2 68 31 22 LYS HB3 H 1.846 0.006 2 69 31 22 LYS HG3 H 1.475 0.005 1 70 31 22 LYS HD3 H 1.714 0.003 1 71 31 22 LYS HE3 H 3.018 0.02 1 72 31 22 LYS C C 175.356 0.044 1 73 31 22 LYS CA C 55.984 0.039 1 74 31 22 LYS CB C 33.090 0.026 1 75 31 22 LYS CG C 24.921 0.043 1 76 31 22 LYS CD C 29.120 0.043 1 77 31 22 LYS CE C 42.295 0.073 1 78 31 22 LYS N N 120.795 0.024 1 79 32 23 SER H H 7.892 0.003 1 80 32 23 SER HA H 4.421 0.005 1 81 32 23 SER HB3 H 3.784 0.005 1 82 32 23 SER C C 173.409 0.009 1 83 32 23 SER CA C 57.610 0.051 1 84 32 23 SER CB C 64.894 0.056 1 85 32 23 SER N N 114.291 0.029 1 86 33 24 CYS H H 8.431 0.003 1 87 33 24 CYS HA H 4.870 0.003 1 88 33 24 CYS HB2 H 2.677 0.011 2 89 33 24 CYS HB3 H 3.264 0.011 2 90 33 24 CYS C C 176.023 0.2 1 91 33 24 CYS CA C 53.189 0.034 1 92 33 24 CYS CB C 38.507 0.042 1 93 33 24 CYS N N 119.120 0.022 1 94 34 25 SER HA H 4.202 0.007 1 95 34 25 SER HB3 H 3.915 0.006 1 96 34 25 SER C C 175.161 0.2 1 97 34 25 SER CA C 61.359 0.054 1 98 34 25 SER CB C 62.968 0.052 1 99 35 26 SER H H 7.937 0.005 1 100 35 26 SER HA H 4.567 0.006 1 101 35 26 SER HB3 H 3.787 0.008 1 102 35 26 SER C C 173.708 0.2 1 103 35 26 SER CA C 57.605 0.068 1 104 35 26 SER CB C 64.611 0.088 1 105 35 26 SER N N 113.787 0.027 1 106 36 27 GLY H H 8.139 0.002 1 107 36 27 GLY HA3 H 3.835 0.012 1 108 36 27 GLY C C 170.142 0.2 1 109 36 27 GLY CA C 44.609 0.001 1 110 36 27 GLY N N 111.612 0.016 1 111 37 28 PRO HA H 4.493 0.005 1 112 37 28 PRO HB2 H 1.940 0.01 2 113 37 28 PRO HB3 H 1.635 0.012 2 114 37 28 PRO HG2 H 1.630 0.005 2 115 37 28 PRO HG3 H 0.814 0.01 2 116 37 28 PRO HD2 H 3.382 0.006 2 117 37 28 PRO HD3 H 3.501 0.007 2 118 37 28 PRO C C 174.796 0.004 1 119 37 28 PRO CA C 62.039 0.055 1 120 37 28 PRO CB C 31.838 0.045 1 121 37 28 PRO CG C 25.375 0.06 1 122 37 28 PRO CD C 48.917 0.049 1 123 38 29 VAL H H 7.959 0.003 1 124 38 29 VAL HA H 4.038 0.007 1 125 38 29 VAL HB H 1.840 0.015 1 126 38 29 VAL HG1 H 0.826 0.008 2 127 38 29 VAL HG2 H 1.031 0.008 2 128 38 29 VAL C C 175.858 0.021 1 129 38 29 VAL CA C 63.770 0.074 1 130 38 29 VAL CB C 32.007 0.073 1 131 38 29 VAL CG1 C 22.847 0.107 2 132 38 29 VAL CG2 C 22.539 0.021 2 133 38 29 VAL N N 117.732 0.014 1 134 39 30 TYR H H 9.211 0.005 1 135 39 30 TYR HA H 4.936 0.006 1 136 39 30 TYR HB2 H 2.787 0.007 2 137 39 30 TYR HB3 H 2.583 0.008 2 138 39 30 TYR HD1 H 6.726 0.006 1 139 39 30 TYR HD2 H 6.726 0.006 1 140 39 30 TYR HE1 H 6.886 0.009 1 141 39 30 TYR HE2 H 6.886 0.009 1 142 39 30 TYR C C 174.310 0.007 1 143 39 30 TYR CA C 57.647 0.05 1 144 39 30 TYR CB C 41.967 0.063 1 145 39 30 TYR CD1 C 133.194 0.078 1 146 39 30 TYR CD2 C 133.194 0.078 1 147 39 30 TYR CE1 C 118.548 0.057 1 148 39 30 TYR CE2 C 118.548 0.057 1 149 39 30 TYR N N 123.192 0.031 1 150 40 31 CYS H H 9.314 0.008 1 151 40 31 CYS HA H 5.432 0.004 1 152 40 31 CYS HB2 H 3.331 0.006 2 153 40 31 CYS HB3 H 2.685 0.011 2 154 40 31 CYS C C 176.017 0.026 1 155 40 31 CYS CA C 53.735 0.057 1 156 40 31 CYS CB C 39.893 0.039 1 157 40 31 CYS N N 120.114 0.04 1 158 41 32 CYS H H 9.731 0.004 1 159 41 32 CYS HA H 5.290 0.006 1 160 41 32 CYS HB2 H 2.970 0.005 2 161 41 32 CYS HB3 H 2.420 0.01 2 162 41 32 CYS C C 173.141 0.013 1 163 41 32 CYS CA C 55.157 0.04 1 164 41 32 CYS CB C 45.001 0.027 1 165 41 32 CYS N N 127.396 0.021 1 166 42 33 ASN H H 8.395 0.004 1 167 42 33 ASN HA H 4.411 0.004 1 168 42 33 ASN HB2 H 2.891 0.004 2 169 42 33 ASN HB3 H 3.035 0.01 2 170 42 33 ASN HD21 H 6.992 0.001 1 171 42 33 ASN HD22 H 7.738 0.001 1 172 42 33 ASN C C 175.025 0.019 1 173 42 33 ASN CA C 56.500 0.041 1 174 42 33 ASN CB C 39.754 0.021 1 175 42 33 ASN N N 123.244 0.013 1 176 42 33 ASN ND2 N 111.767 0.009 1 177 43 34 LYS H H 7.904 0.002 1 178 43 34 LYS HA H 4.655 0.003 1 179 43 34 LYS HB3 H 1.789 0.007 1 180 43 34 LYS HG3 H 1.423 0.01 1 181 43 34 LYS HD3 H 1.678 0.008 1 182 43 34 LYS HE3 H 2.989 0.007 1 183 43 34 LYS C C 174.833 0.2 1 184 43 34 LYS CA C 55.144 0.063 1 185 43 34 LYS CB C 37.263 0.036 1 186 43 34 LYS CG C 25.212 0.032 1 187 43 34 LYS CD C 29.342 0.019 1 188 43 34 LYS CE C 42.199 0.049 1 189 43 34 LYS N N 115.360 0.09 1 190 44 35 THR H H 8.355 0.004 1 191 44 35 THR HA H 5.526 0.005 1 192 44 35 THR HB H 3.993 0.005 1 193 44 35 THR HG2 H 0.882 0.005 1 194 44 35 THR C C 173.663 0.043 1 195 44 35 THR CA C 59.132 0.051 1 196 44 35 THR CB C 72.206 0.059 1 197 44 35 THR CG2 C 21.518 0.04 1 198 44 35 THR N N 112.223 0.022 1 199 45 36 GLU H H 8.952 0.006 1 200 45 36 GLU HA H 4.625 0.005 1 201 45 36 GLU HB2 H 1.521 0.008 2 202 45 36 GLU HB3 H 2.084 0.004 2 203 45 36 GLU HG2 H 2.091 0.008 2 204 45 36 GLU HG3 H 2.228 0.008 2 205 45 36 GLU C C 174.864 0.009 1 206 45 36 GLU CA C 54.845 0.061 1 207 45 36 GLU CB C 35.498 0.041 1 208 45 36 GLU CG C 36.832 0.042 1 209 45 36 GLU N N 119.045 0.03 1 210 46 37 ASP H H 8.954 0.004 1 211 46 37 ASP HA H 4.407 0.008 1 212 46 37 ASP HB3 H 2.658 0.007 1 213 46 37 ASP C C 177.678 0.009 1 214 46 37 ASP CA C 55.139 0.061 1 215 46 37 ASP CB C 42.573 0.033 1 216 46 37 ASP N N 124.236 0.037 1 217 47 38 SER H H 8.143 0.007 1 218 47 38 SER HA H 3.780 0.006 1 219 47 38 SER HB3 H 3.775 0.007 1 220 47 38 SER C C 175.206 0.2 1 221 47 38 SER CA C 62.139 0.091 1 222 47 38 SER CB C 63.590 0.118 1 223 47 38 SER N N 121.169 0.032 1 224 48 39 LYS H H 8.531 0.007 1 225 48 39 LYS HA H 4.181 0.008 1 226 48 39 LYS HB3 H 1.583 0.01 1 227 48 39 LYS HG2 H 1.346 0.006 2 228 48 39 LYS HG3 H 1.449 0.002 2 229 48 39 LYS HD3 H 1.648 0.004 1 230 48 39 LYS HE3 H 3.032 0.02 1 231 48 39 LYS C C 176.731 0.009 1 232 48 39 LYS CA C 56.473 0.05 1 233 48 39 LYS CB C 32.166 0.024 1 234 48 39 LYS CG C 24.937 0.031 1 235 48 39 LYS CD C 28.471 0.061 1 236 48 39 LYS CE C 42.197 0.095 1 237 48 39 LYS N N 120.494 0.031 1 238 49 40 HIS H H 8.076 0.005 1 239 49 40 HIS HA H 4.823 0.007 1 240 49 40 HIS HB2 H 3.312 0.01 2 241 49 40 HIS HB3 H 2.723 0.01 2 242 49 40 HIS HD2 H 6.993 0.014 1 243 49 40 HIS C C 174.080 0.004 1 244 49 40 HIS CA C 54.463 0.054 1 245 49 40 HIS CB C 30.513 0.077 1 246 49 40 HIS CD2 C 121.383 0.062 1 247 49 40 HIS N N 119.765 0.024 1 248 50 41 LEU H H 8.104 0.009 1 249 50 41 LEU HA H 4.391 0.007 1 250 50 41 LEU HB2 H 1.208 0.012 2 251 50 41 LEU HB3 H 1.623 0.007 2 252 50 41 LEU HG H 1.770 0.007 1 253 50 41 LEU HD1 H 0.694 0.009 2 254 50 41 LEU HD2 H 0.729 0.007 2 255 50 41 LEU C C 178.274 0.017 1 256 50 41 LEU CA C 54.986 0.064 1 257 50 41 LEU CB C 43.792 0.027 1 258 50 41 LEU CG C 26.866 0.2 1 259 50 41 LEU CD1 C 24.430 0.058 2 260 50 41 LEU CD2 C 26.742 0.047 2 261 50 41 LEU N N 122.597 0.013 1 262 51 42 ASP H H 9.120 0.006 1 263 51 42 ASP HA H 4.610 0.003 1 264 51 42 ASP HB2 H 3.009 0.008 2 265 51 42 ASP HB3 H 2.909 0.002 2 266 51 42 ASP C C 177.862 0.2 1 267 51 42 ASP CA C 53.658 0.029 1 268 51 42 ASP CB C 42.845 0.015 1 269 51 42 ASP N N 122.896 0.033 1 270 52 43 LYS HA H 4.049 0.007 1 271 52 43 LYS HB2 H 1.852 0.006 2 272 52 43 LYS HB3 H 1.772 0.008 2 273 52 43 LYS HG2 H 1.550 0.02 2 274 52 43 LYS HG3 H 1.513 0.021 2 275 52 43 LYS HD3 H 1.684 0.004 1 276 52 43 LYS HE3 H 3.008 0.02 1 277 52 43 LYS C C 179.744 0.2 1 278 52 43 LYS CA C 59.917 0.04 1 279 52 43 LYS CB C 32.352 0.032 1 280 52 43 LYS CG C 24.976 0.077 1 281 52 43 LYS CD C 29.102 0.031 1 282 52 43 LYS CE C 42.107 0.023 1 283 53 44 GLY H H 8.954 0.01 1 284 53 44 GLY HA3 H 3.824 0.004 1 285 53 44 GLY C C 175.747 0.2 1 286 53 44 GLY CA C 47.063 0.024 1 287 53 44 GLY N N 109.880 0.028 1 288 54 45 THR H H 7.767 0.007 1 289 54 45 THR HA H 3.769 0.008 1 290 54 45 THR HB H 4.208 0.005 1 291 54 45 THR HG2 H 1.110 0.007 1 292 54 45 THR C C 176.381 0.2 1 293 54 45 THR CA C 66.341 0.116 1 294 54 45 THR CB C 67.011 0.076 1 295 54 45 THR CG2 C 24.069 0.042 1 296 54 45 THR N N 120.999 0.017 1 297 55 46 THR H H 8.395 0.005 1 298 55 46 THR HA H 3.638 0.005 1 299 55 46 THR HB H 4.216 0.006 1 300 55 46 THR HG2 H 1.158 0.005 1 301 55 46 THR C C 176.752 0.008 1 302 55 46 THR CA C 67.820 0.157 1 303 55 46 THR CB C 68.398 0.167 1 304 55 46 THR CG2 C 21.827 0.055 1 305 55 46 THR N N 117.476 0.023 1 306 56 47 ALA H H 7.712 0.004 1 307 56 47 ALA HA H 4.145 0.006 1 308 56 47 ALA HB H 1.488 0.005 1 309 56 47 ALA C C 180.153 0.009 1 310 56 47 ALA CA C 55.058 0.062 1 311 56 47 ALA CB C 18.117 0.065 1 312 56 47 ALA N N 124.635 0.029 1 313 57 48 LEU H H 7.936 0.004 1 314 57 48 LEU HA H 3.987 0.008 1 315 57 48 LEU HB2 H 1.605 0.009 2 316 57 48 LEU HB3 H 2.050 0.014 2 317 57 48 LEU HG H 1.455 0.006 1 318 57 48 LEU HD1 H 0.781 0.007 2 319 57 48 LEU HD2 H 0.866 0.006 2 320 57 48 LEU C C 177.757 0.032 1 321 57 48 LEU CA C 58.200 0.054 1 322 57 48 LEU CB C 41.651 0.055 1 323 57 48 LEU CG C 27.247 0.054 1 324 57 48 LEU CD1 C 26.209 0.055 2 325 57 48 LEU CD2 C 23.720 0.062 2 326 57 48 LEU N N 121.884 0.02 1 327 58 49 LEU H H 8.199 0.004 1 328 58 49 LEU HA H 3.725 0.005 1 329 58 49 LEU HB2 H 1.425 0.007 2 330 58 49 LEU HB3 H 1.737 0.01 2 331 58 49 LEU HG H 1.824 0.007 1 332 58 49 LEU HD1 H 0.751 0.008 2 333 58 49 LEU HD2 H 0.634 0.005 2 334 58 49 LEU C C 179.366 0.024 1 335 58 49 LEU CA C 58.838 0.064 1 336 58 49 LEU CB C 39.705 0.043 1 337 58 49 LEU CG C 27.958 0.088 1 338 58 49 LEU CD1 C 26.711 0.023 2 339 58 49 LEU CD2 C 24.405 0.03 2 340 58 49 LEU N N 117.847 0.02 1 341 59 50 GLY H H 7.828 0.005 1 342 59 50 GLY HA2 H 3.940 0.006 2 343 59 50 GLY HA3 H 3.862 0.008 2 344 59 50 GLY C C 177.768 0.007 1 345 59 50 GLY CA C 47.242 0.041 1 346 59 50 GLY N N 104.903 0.036 1 347 60 51 LEU H H 7.832 0.005 1 348 60 51 LEU HA H 4.154 0.006 1 349 60 51 LEU HB2 H 1.775 0.006 2 350 60 51 LEU HB3 H 1.880 0.005 2 351 60 51 LEU HG H 1.763 0.007 1 352 60 51 LEU HD1 H 0.887 0.007 2 353 60 51 LEU HD2 H 0.858 0.005 2 354 60 51 LEU C C 178.425 0.019 1 355 60 51 LEU CA C 57.623 0.07 1 356 60 51 LEU CB C 41.913 0.056 1 357 60 51 LEU CG C 26.882 0.044 1 358 60 51 LEU CD1 C 25.171 0.026 2 359 60 51 LEU CD2 C 24.346 0.047 2 360 60 51 LEU N N 124.696 0.015 1 361 61 52 LEU H H 7.317 0.006 1 362 61 52 LEU HA H 4.215 0.006 1 363 61 52 LEU HB3 H 1.490 0.008 1 364 61 52 LEU HG H 1.738 0.007 1 365 61 52 LEU HD1 H 0.635 0.005 2 366 61 52 LEU HD2 H 0.799 0.006 2 367 61 52 LEU C C 175.504 0.002 1 368 61 52 LEU CA C 54.450 0.043 1 369 61 52 LEU CB C 42.123 0.055 1 370 61 52 LEU CG C 26.903 0.029 1 371 61 52 LEU CD1 C 26.090 0.044 2 372 61 52 LEU CD2 C 22.986 0.034 2 373 61 52 LEU N N 117.053 0.027 1 374 62 53 ASN H H 7.902 0.003 1 375 62 53 ASN HA H 4.264 0.004 1 376 62 53 ASN HB2 H 2.775 0.001 2 377 62 53 ASN HB3 H 3.096 0.003 2 378 62 53 ASN HD21 H 6.772 0.001 1 379 62 53 ASN HD22 H 7.467 0.02 1 380 62 53 ASN C C 173.973 0.026 1 381 62 53 ASN CA C 54.337 0.057 1 382 62 53 ASN CB C 37.068 0.013 1 383 62 53 ASN N N 115.144 0.04 1 384 62 53 ASN ND2 N 112.444 0.011 1 385 63 54 ILE H H 7.849 0.003 1 386 63 54 ILE HA H 3.801 0.006 1 387 63 54 ILE HB H 1.364 0.01 1 388 63 54 ILE HG12 H 1.064 0.007 2 389 63 54 ILE HG13 H 0.293 0.009 2 390 63 54 ILE HG2 H 0.610 0.007 1 391 63 54 ILE HD1 H 0.041 0.008 1 392 63 54 ILE C C 175.453 0.009 1 393 63 54 ILE CA C 60.828 0.024 1 394 63 54 ILE CB C 38.736 0.037 1 395 63 54 ILE CG1 C 27.405 0.028 1 396 63 54 ILE CG2 C 17.523 0.052 1 397 63 54 ILE CD1 C 14.105 0.051 1 398 63 54 ILE N N 120.188 0.062 1 399 64 55 LYS H H 8.433 0.003 1 400 64 55 LYS HA H 4.176 0.007 1 401 64 55 LYS HB3 H 1.751 0.007 1 402 64 55 LYS HG2 H 1.293 0.007 2 403 64 55 LYS HG3 H 1.472 0.005 2 404 64 55 LYS HD3 H 1.650 0.01 1 405 64 55 LYS HE3 H 2.969 0.006 1 406 64 55 LYS C C 177.287 0.024 1 407 64 55 LYS CA C 55.836 0.04 1 408 64 55 LYS CB C 31.636 0.031 1 409 64 55 LYS CG C 24.972 0.041 1 410 64 55 LYS CD C 28.994 0.054 1 411 64 55 LYS CE C 42.180 0.08 1 412 64 55 LYS N N 127.862 0.021 1 413 65 56 ILE H H 8.204 0.003 1 414 65 56 ILE HA H 3.618 0.007 1 415 65 56 ILE HB H 1.807 0.007 1 416 65 56 ILE HG12 H 1.200 0.006 2 417 65 56 ILE HG13 H 1.549 0.006 2 418 65 56 ILE HG2 H 0.896 0.007 1 419 65 56 ILE HD1 H 0.886 0.006 1 420 65 56 ILE C C 178.941 0.013 1 421 65 56 ILE CA C 63.772 0.072 1 422 65 56 ILE CB C 37.702 0.047 1 423 65 56 ILE CG1 C 28.849 0.033 1 424 65 56 ILE CG2 C 17.847 0.035 1 425 65 56 ILE CD1 C 13.579 0.059 1 426 65 56 ILE N N 126.017 0.029 1 427 66 57 GLY H H 8.691 0.009 1 428 66 57 GLY HA2 H 3.797 0.005 2 429 66 57 GLY HA3 H 3.894 0.007 2 430 66 57 GLY C C 174.214 0.024 1 431 66 57 GLY CA C 46.312 0.019 1 432 66 57 GLY N N 107.186 0.052 1 433 67 58 ASP H H 7.283 0.006 1 434 67 58 ASP HA H 4.767 0.005 1 435 67 58 ASP HB2 H 2.620 0.003 2 436 67 58 ASP HB3 H 2.832 0.004 2 437 67 58 ASP C C 176.561 0.006 1 438 67 58 ASP CA C 54.003 0.039 1 439 67 58 ASP CB C 41.445 0.069 1 440 67 58 ASP N N 117.539 0.018 1 441 68 59 LEU H H 7.315 0.004 1 442 68 59 LEU HA H 4.252 0.007 1 443 68 59 LEU HB2 H 1.826 0.007 2 444 68 59 LEU HB3 H 1.478 0.008 2 445 68 59 LEU HG H 1.924 0.004 1 446 68 59 LEU HD1 H 0.804 0.007 2 447 68 59 LEU HD2 H 0.805 0.008 2 448 68 59 LEU C C 176.584 0.009 1 449 68 59 LEU CA C 55.407 0.086 1 450 68 59 LEU CB C 43.080 0.058 1 451 68 59 LEU CG C 26.628 0.081 1 452 68 59 LEU CD1 C 26.587 0.038 2 453 68 59 LEU CD2 C 21.938 0.029 2 454 68 59 LEU N N 119.643 0.016 1 455 69 60 LYS H H 8.231 0.004 1 456 69 60 LYS HA H 4.564 0.006 1 457 69 60 LYS HB2 H 1.776 0.007 2 458 69 60 LYS HB3 H 1.640 0.007 2 459 69 60 LYS HG3 H 1.393 0.006 1 460 69 60 LYS HD3 H 1.669 0.007 1 461 69 60 LYS HE3 H 3.000 0.007 1 462 69 60 LYS C C 175.953 0.008 1 463 69 60 LYS CA C 54.492 0.049 1 464 69 60 LYS CB C 36.172 0.017 1 465 69 60 LYS CG C 24.186 0.03 1 466 69 60 LYS CD C 29.110 0.021 1 467 69 60 LYS CE C 42.208 0.051 1 468 69 60 LYS N N 119.274 0.013 1 469 70 61 ASP H H 8.795 0.003 1 470 70 61 ASP HA H 4.306 0.007 1 471 70 61 ASP HB2 H 2.968 0.008 2 472 70 61 ASP HB3 H 2.707 0.006 2 473 70 61 ASP C C 175.812 0.015 1 474 70 61 ASP CA C 56.673 0.056 1 475 70 61 ASP CB C 39.666 0.031 1 476 70 61 ASP N N 117.025 0.03 1 477 71 62 LEU H H 9.094 0.005 1 478 71 62 LEU HA H 5.043 0.008 1 479 71 62 LEU HB2 H 1.097 0.011 2 480 71 62 LEU HB3 H 1.585 0.008 2 481 71 62 LEU HG H 1.907 0.006 1 482 71 62 LEU HD1 H 0.744 0.01 2 483 71 62 LEU HD2 H 0.714 0.006 2 484 71 62 LEU C C 178.179 0.006 1 485 71 62 LEU CA C 54.629 0.053 1 486 71 62 LEU CB C 42.819 0.075 1 487 71 62 LEU CG C 26.489 0.069 1 488 71 62 LEU CD1 C 21.907 0.03 2 489 71 62 LEU CD2 C 25.421 0.048 2 490 71 62 LEU N N 119.937 0.012 1 491 72 63 VAL H H 9.477 0.006 1 492 72 63 VAL HA H 4.539 0.003 1 493 72 63 VAL HB H 1.830 0.009 1 494 72 63 VAL HG1 H 0.976 0.005 2 495 72 63 VAL HG2 H 0.877 0.009 2 496 72 63 VAL C C 175.428 0.033 1 497 72 63 VAL CA C 61.596 0.04 1 498 72 63 VAL CB C 33.541 0.081 1 499 72 63 VAL CG1 C 23.358 0.042 2 500 72 63 VAL CG2 C 21.439 0.027 2 501 72 63 VAL N N 123.545 0.036 1 502 73 64 GLY H H 9.131 0.006 1 503 73 64 GLY HA2 H 3.350 0.007 2 504 73 64 GLY HA3 H 4.896 0.007 2 505 73 64 GLY C C 170.946 0.017 1 506 73 64 GLY CA C 44.153 0.037 1 507 73 64 GLY N N 114.447 0.024 1 508 74 65 LEU H H 8.672 0.006 1 509 74 65 LEU HA H 5.173 0.007 1 510 74 65 LEU HB3 H 1.547 0.009 1 511 74 65 LEU HG H 1.510 0.007 1 512 74 65 LEU HD1 H 0.846 0.007 2 513 74 65 LEU HD2 H 0.869 0.007 2 514 74 65 LEU C C 176.538 0.004 1 515 74 65 LEU CA C 53.402 0.05 1 516 74 65 LEU CB C 44.417 0.049 1 517 74 65 LEU CG C 27.501 0.061 1 518 74 65 LEU CD1 C 25.508 0.026 2 519 74 65 LEU CD2 C 24.541 0.021 2 520 74 65 LEU N N 124.102 0.016 1 521 75 66 ASN H H 8.565 0.011 1 522 75 66 ASN HA H 4.259 0.006 1 523 75 66 ASN HB3 H 2.985 0.012 1 524 75 66 ASN HD21 H 6.792 0.002 1 525 75 66 ASN HD22 H 7.579 0.01 1 526 75 66 ASN C C 174.055 0.029 1 527 75 66 ASN CA C 55.234 0.055 1 528 75 66 ASN CB C 36.879 0.041 1 529 75 66 ASN N N 118.084 0.042 1 530 75 66 ASN ND2 N 111.207 0.035 1 531 76 67 CYS H H 9.255 0.004 1 532 76 67 CYS HA H 5.686 0.005 1 533 76 67 CYS HB2 H 2.370 0.015 2 534 76 67 CYS HB3 H 2.973 0.012 2 535 76 67 CYS C C 174.388 0.075 1 536 76 67 CYS CA C 55.596 0.059 1 537 76 67 CYS CB C 49.359 0.046 1 538 76 67 CYS N N 121.600 0.021 1 539 77 68 SER H H 8.708 0.005 1 540 77 68 SER HA H 5.277 0.003 1 541 77 68 SER HB2 H 3.820 0.007 2 542 77 68 SER HB3 H 3.940 0.005 2 543 77 68 SER C C 171.674 0.2 1 544 77 68 SER CA C 55.585 0.054 1 545 77 68 SER CB C 65.134 0.024 1 546 77 68 SER N N 117.592 0.022 1 547 78 69 PRO HA H 4.415 0.005 1 548 78 69 PRO HB2 H 1.816 0.01 2 549 78 69 PRO HB3 H 1.856 0.007 2 550 78 69 PRO HG2 H 1.961 0.008 2 551 78 69 PRO HG3 H 2.190 0.007 2 552 78 69 PRO HD2 H 3.832 0.003 2 553 78 69 PRO HD3 H 4.072 0.006 2 554 78 69 PRO C C 176.613 0.2 1 555 78 69 PRO CA C 62.744 0.038 1 556 78 69 PRO CB C 32.086 0.029 1 557 78 69 PRO CG C 27.525 0.03 1 558 78 69 PRO CD C 50.993 0.048 1 559 79 70 LEU H H 8.833 0.004 1 560 79 70 LEU HA H 4.407 0.006 1 561 79 70 LEU HB2 H 1.396 0.009 2 562 79 70 LEU HB3 H 1.516 0.008 2 563 79 70 LEU HG H 1.526 0.007 1 564 79 70 LEU HD1 H 0.812 0.006 2 565 79 70 LEU HD2 H 0.809 0.005 2 566 79 70 LEU C C 176.704 0.061 1 567 79 70 LEU CA C 54.699 0.061 1 568 79 70 LEU CB C 42.688 0.036 1 569 79 70 LEU CG C 26.906 0.065 1 570 79 70 LEU CD1 C 25.509 0.043 2 571 79 70 LEU CD2 C 24.653 0.049 2 572 79 70 LEU N N 125.291 0.014 1 573 80 71 SER H H 8.421 0.003 1 574 80 71 SER HA H 4.418 0.008 1 575 80 71 SER HB2 H 3.825 0.005 2 576 80 71 SER HB3 H 3.855 0.01 2 577 80 71 SER C C 174.517 0.039 1 578 80 71 SER CA C 58.480 0.08 1 579 80 71 SER CB C 63.642 0.1 1 580 80 71 SER N N 117.703 0.07 1 581 81 72 VAL H H 8.041 0.004 1 582 81 72 VAL HA H 4.152 0.004 1 583 81 72 VAL HB H 2.131 0.004 1 584 81 72 VAL HG1 H 0.914 0.005 2 585 81 72 VAL HG2 H 0.947 0.006 2 586 81 72 VAL C C 175.920 0.058 1 587 81 72 VAL CA C 62.676 0.075 1 588 81 72 VAL CB C 32.556 0.053 1 589 81 72 VAL CG1 C 21.222 0.069 2 590 81 72 VAL CG2 C 20.528 0.059 2 591 81 72 VAL N N 120.888 0.066 1 592 82 73 ILE H H 7.981 0.004 1 593 82 73 ILE HA H 4.247 0.006 1 594 82 73 ILE HB H 1.883 0.007 1 595 82 73 ILE HG12 H 1.433 0.006 2 596 82 73 ILE HG13 H 1.181 0.006 2 597 82 73 ILE HG2 H 0.897 0.008 1 598 82 73 ILE HD1 H 0.845 0.008 1 599 82 73 ILE C C 176.548 0.052 1 600 82 73 ILE CA C 60.979 0.039 1 601 82 73 ILE CB C 38.791 0.043 1 602 82 73 ILE CG1 C 27.283 0.043 1 603 82 73 ILE CG2 C 17.744 0.049 1 604 82 73 ILE CD1 C 12.979 0.024 1 605 82 73 ILE N N 121.989 0.014 1 606 83 74 GLY H H 8.322 0.003 1 607 83 74 GLY HA2 H 4.036 0.007 2 608 83 74 GLY HA3 H 3.939 0.006 2 609 83 74 GLY C C 174.300 0.002 1 610 83 74 GLY CA C 45.250 0.026 1 611 83 74 GLY N N 112.310 0.026 1 612 84 75 VAL H H 8.047 0.004 1 613 84 75 VAL HA H 4.117 0.005 1 614 84 75 VAL HB H 2.110 0.008 1 615 84 75 VAL HG1 H 0.943 0.005 1 616 84 75 VAL C C 177.030 0.01 1 617 84 75 VAL CA C 62.872 0.071 1 618 84 75 VAL CB C 32.409 0.068 1 619 84 75 VAL CG1 C 21.006 0.08 1 620 84 75 VAL N N 119.617 0.026 1 621 85 76 GLY H H 8.582 0.004 1 622 85 76 GLY HA2 H 3.926 0.004 2 623 85 76 GLY HA3 H 4.032 0.003 2 624 85 76 GLY C C 174.822 0.023 1 625 85 76 GLY CA C 45.449 0.029 1 626 85 76 GLY N N 112.452 0.033 1 627 86 77 GLY H H 8.191 0.006 1 628 86 77 GLY HA3 H 3.944 0.003 1 629 86 77 GLY C C 173.892 0.006 1 630 86 77 GLY CA C 45.464 0.027 1 631 86 77 GLY N N 108.370 0.023 1 632 87 78 ASN H H 8.290 0.005 1 633 87 78 ASN HA H 4.772 0.009 1 634 87 78 ASN HB2 H 2.853 0.002 2 635 87 78 ASN HB3 H 2.742 0.006 2 636 87 78 ASN HD21 H 6.832 0.02 1 637 87 78 ASN HD22 H 7.527 0.001 1 638 87 78 ASN C C 174.899 0.008 1 639 87 78 ASN CA C 53.122 0.055 1 640 87 78 ASN CB C 39.300 0.027 1 641 87 78 ASN N N 118.333 0.009 1 642 87 78 ASN ND2 N 111.876 0.014 1 643 88 79 SER H H 8.167 0.004 1 644 88 79 SER HA H 4.433 0.02 1 645 88 79 SER HB3 H 3.846 0.007 1 646 88 79 SER C C 173.525 0.016 1 647 88 79 SER CA C 58.302 0.045 1 648 88 79 SER CB C 64.107 0.108 1 649 88 79 SER N N 115.597 0.027 1 650 89 80 CYS H H 8.580 0.006 1 651 89 80 CYS HA H 4.933 0.006 1 652 89 80 CYS HB2 H 2.836 0.002 2 653 89 80 CYS HB3 H 2.934 0.003 2 654 89 80 CYS C C 173.891 0.2 1 655 89 80 CYS CA C 54.758 0.07 1 656 89 80 CYS CB C 39.753 0.092 1 657 89 80 CYS N N 120.150 0.046 1 658 90 81 SER HA H 4.617 0.003 1 659 90 81 SER HB2 H 4.048 0.004 2 660 90 81 SER HB3 H 3.932 0.001 2 661 90 81 SER C C 172.875 0.014 1 662 90 81 SER CA C 58.492 0.023 1 663 90 81 SER CB C 63.300 0.039 1 664 91 82 ALA H H 7.451 0.004 1 665 91 82 ALA HA H 4.747 0.005 1 666 91 82 ALA HB H 1.513 0.006 1 667 91 82 ALA C C 175.258 0.003 1 668 91 82 ALA CA C 51.231 0.037 1 669 91 82 ALA CB C 19.862 0.028 1 670 91 82 ALA N N 127.737 0.021 1 671 92 83 GLN H H 8.035 0.002 1 672 92 83 GLN HA H 4.736 0.004 1 673 92 83 GLN HB3 H 1.909 0.006 1 674 92 83 GLN HG2 H 2.397 0.006 2 675 92 83 GLN HG3 H 2.311 0.007 2 676 92 83 GLN HE21 H 6.925 0.001 1 677 92 83 GLN HE22 H 7.643 0.002 1 678 92 83 GLN C C 175.263 0.017 1 679 92 83 GLN CA C 55.029 0.073 1 680 92 83 GLN CB C 30.595 0.086 1 681 92 83 GLN CG C 33.201 0.022 1 682 92 83 GLN N N 120.718 0.025 1 683 92 83 GLN NE2 N 113.121 0.024 1 684 93 84 THR H H 8.371 0.004 1 685 93 84 THR HA H 5.508 0.005 1 686 93 84 THR HB H 4.024 0.006 1 687 93 84 THR HG2 H 1.144 0.007 1 688 93 84 THR C C 176.212 0.024 1 689 93 84 THR CA C 59.575 0.05 1 690 93 84 THR CB C 69.108 0.033 1 691 93 84 THR CG2 C 23.028 0.063 1 692 93 84 THR N N 116.067 0.014 1 693 94 85 VAL H H 9.131 0.004 1 694 94 85 VAL HA H 5.329 0.005 1 695 94 85 VAL HB H 2.044 0.006 1 696 94 85 VAL HG1 H 0.583 0.003 2 697 94 85 VAL HG2 H 0.816 0.007 2 698 94 85 VAL C C 174.193 0.114 1 699 94 85 VAL CA C 58.615 0.018 1 700 94 85 VAL CB C 37.091 0.013 1 701 94 85 VAL CG1 C 22.612 0.021 2 702 94 85 VAL CG2 C 20.922 0.025 2 703 94 85 VAL N N 117.840 0.032 1 704 95 86 CYS H H 8.916 0.005 1 705 95 86 CYS HA H 5.473 0.004 1 706 95 86 CYS HB2 H 2.707 0.006 2 707 95 86 CYS HB3 H 3.394 0.008 2 708 95 86 CYS C C 176.120 0.087 1 709 95 86 CYS CA C 53.103 0.056 1 710 95 86 CYS CB C 39.540 0.029 1 711 95 86 CYS N N 119.641 0.035 1 712 96 87 CYS H H 10.358 0.004 1 713 96 87 CYS HA H 5.538 0.007 1 714 96 87 CYS HB2 H 3.582 0.005 2 715 96 87 CYS HB3 H 2.658 0.01 2 716 96 87 CYS C C 173.501 0.022 1 717 96 87 CYS CA C 55.079 0.038 1 718 96 87 CYS CB C 47.953 0.043 1 719 96 87 CYS N N 120.431 0.026 1 720 97 88 THR H H 8.388 0.003 1 721 97 88 THR HA H 4.336 0.005 1 722 97 88 THR HB H 4.330 0.004 1 723 97 88 THR HG2 H 1.376 0.007 1 724 97 88 THR C C 175.163 0.026 1 725 97 88 THR CA C 63.740 0.092 1 726 97 88 THR CB C 69.455 0.051 1 727 97 88 THR CG2 C 21.783 0.047 1 728 97 88 THR N N 113.690 0.034 1 729 98 89 ASN H H 7.655 0.005 1 730 98 89 ASN HA H 4.856 0.006 1 731 98 89 ASN HB2 H 2.453 0.005 2 732 98 89 ASN HB3 H 2.313 0.005 2 733 98 89 ASN HD21 H 6.839 0.004 1 734 98 89 ASN HD22 H 7.361 0.008 1 735 98 89 ASN C C 172.836 0.013 1 736 98 89 ASN CA C 52.967 0.039 1 737 98 89 ASN CB C 42.940 0.035 1 738 98 89 ASN N N 116.829 0.022 1 739 98 89 ASN ND2 N 111.963 0.005 1 740 99 90 THR H H 8.103 0.003 1 741 99 90 THR HA H 4.763 0.008 1 742 99 90 THR HB H 3.498 0.007 1 743 99 90 THR HG2 H 1.016 0.006 1 744 99 90 THR C C 170.968 0.051 1 745 99 90 THR CA C 59.337 0.093 1 746 99 90 THR CB C 70.656 0.062 1 747 99 90 THR CG2 C 18.304 0.05 1 748 99 90 THR N N 115.407 0.018 1 749 100 91 TYR H H 8.994 0.006 1 750 100 91 TYR HA H 4.725 0.007 1 751 100 91 TYR HB3 H 2.919 0.007 1 752 100 91 TYR HD1 H 7.054 0.005 1 753 100 91 TYR HD2 H 7.054 0.005 1 754 100 91 TYR HE1 H 6.648 0.005 1 755 100 91 TYR HE2 H 6.648 0.005 1 756 100 91 TYR C C 175.720 0.018 1 757 100 91 TYR CA C 57.225 0.083 1 758 100 91 TYR CB C 41.404 0.083 1 759 100 91 TYR CD1 C 133.123 0.067 1 760 100 91 TYR CD2 C 133.123 0.067 1 761 100 91 TYR CE1 C 117.833 0.059 1 762 100 91 TYR CE2 C 117.833 0.059 1 763 100 91 TYR N N 125.220 0.033 1 764 101 92 GLN H H 9.299 0.007 1 765 101 92 GLN HA H 3.697 0.007 1 766 101 92 GLN HB2 H 2.460 0.009 2 767 101 92 GLN HB3 H 1.924 0.01 2 768 101 92 GLN HG3 H 2.439 0.005 1 769 101 92 GLN HE21 H 7.535 0.002 1 770 101 92 GLN HE22 H 6.915 0.003 1 771 101 92 GLN C C 175.819 0.001 1 772 101 92 GLN CA C 55.981 0.098 1 773 101 92 GLN CB C 26.875 0.036 1 774 101 92 GLN CG C 33.724 0.033 1 775 101 92 GLN N N 120.427 0.032 1 776 101 92 GLN NE2 N 111.178 0.021 1 777 102 93 HIS H H 8.680 0.01 1 778 102 93 HIS HA H 4.057 0.007 1 779 102 93 HIS HB3 H 3.301 0.004 1 780 102 93 HIS HD2 H 6.877 0.007 1 781 102 93 HIS C C 175.541 0.033 1 782 102 93 HIS CA C 57.320 0.045 1 783 102 93 HIS CB C 27.660 0.04 1 784 102 93 HIS CD2 C 120.084 0.008 1 785 102 93 HIS N N 113.194 0.023 1 786 103 94 GLY H H 7.379 0.004 1 787 103 94 GLY HA2 H 4.688 0.005 2 788 103 94 GLY HA3 H 3.375 0.005 2 789 103 94 GLY C C 174.016 0.033 1 790 103 94 GLY CA C 44.535 0.026 1 791 103 94 GLY N N 105.254 0.023 1 792 104 95 LEU H H 7.721 0.005 1 793 104 95 LEU HA H 4.086 0.005 1 794 104 95 LEU HB2 H 1.882 0.004 2 795 104 95 LEU HB3 H 1.670 0.007 2 796 104 95 LEU HG H 1.755 0.017 1 797 104 95 LEU HD1 H 0.927 0.013 2 798 104 95 LEU HD2 H 0.994 0.008 2 799 104 95 LEU C C 177.291 0.021 1 800 104 95 LEU CA C 59.238 0.065 1 801 104 95 LEU CB C 43.479 0.03 1 802 104 95 LEU CG C 26.953 0.062 1 803 104 95 LEU CD1 C 26.135 0.036 2 804 104 95 LEU CD2 C 23.656 0.034 2 805 104 95 LEU N N 123.413 0.019 1 806 105 96 VAL H H 7.048 0.004 1 807 105 96 VAL HA H 4.857 0.008 1 808 105 96 VAL HB H 1.623 0.007 1 809 105 96 VAL HG1 H 0.727 0.015 2 810 105 96 VAL HG2 H 0.670 0.006 2 811 105 96 VAL C C 172.544 0.008 1 812 105 96 VAL CA C 60.271 0.059 1 813 105 96 VAL CB C 36.466 0.075 1 814 105 96 VAL CG1 C 22.201 0.032 2 815 105 96 VAL CG2 C 21.382 0.03 2 816 105 96 VAL N N 110.031 0.026 1 817 106 97 ASN H H 9.590 0.005 1 818 106 97 ASN HA H 5.368 0.007 1 819 106 97 ASN HB2 H 2.503 0.007 2 820 106 97 ASN HB3 H 2.400 0.013 2 821 106 97 ASN C C 175.047 0.009 1 822 106 97 ASN CA C 50.333 0.041 1 823 106 97 ASN CB C 40.818 0.018 1 824 106 97 ASN N N 124.906 0.041 1 825 107 98 VAL H H 8.203 0.005 1 826 107 98 VAL HA H 5.150 0.007 1 827 107 98 VAL HB H 2.517 0.009 1 828 107 98 VAL HG1 H 0.908 0.005 2 829 107 98 VAL HG2 H 0.930 0.009 2 830 107 98 VAL C C 175.466 0.057 1 831 107 98 VAL CA C 58.809 0.056 1 832 107 98 VAL CB C 34.880 0.074 1 833 107 98 VAL CG1 C 21.789 0.04 2 834 107 98 VAL CG2 C 20.069 0.028 2 835 107 98 VAL N N 110.548 0.023 1 836 108 99 GLY H H 9.464 0.005 1 837 108 99 GLY HA2 H 4.409 0.003 2 838 108 99 GLY HA3 H 4.216 0.007 2 839 108 99 GLY C C 177.417 0.001 1 840 108 99 GLY CA C 46.949 0.025 1 841 108 99 GLY N N 111.898 0.052 1 842 109 100 CYS H H 9.135 0.003 1 843 109 100 CYS HA H 6.217 0.004 1 844 109 100 CYS HB2 H 2.792 0.006 2 845 109 100 CYS HB3 H 2.603 0.006 2 846 109 100 CYS C C 173.914 0.003 1 847 109 100 CYS CA C 55.686 0.037 1 848 109 100 CYS CB C 42.874 0.047 1 849 109 100 CYS N N 117.793 0.024 1 850 110 101 THR H H 9.698 0.005 1 851 110 101 THR HA H 4.967 0.008 1 852 110 101 THR HB H 4.264 0.005 1 853 110 101 THR HG2 H 1.200 0.009 1 854 110 101 THR C C 171.757 0.2 1 855 110 101 THR CA C 57.669 0.061 1 856 110 101 THR CB C 70.498 0.087 1 857 110 101 THR CG2 C 22.655 0.096 1 858 110 101 THR N N 113.215 0.04 1 859 111 102 PRO HA H 4.718 0.01 1 860 111 102 PRO HB2 H 2.404 0.004 2 861 111 102 PRO HB3 H 1.913 0.006 2 862 111 102 PRO HG2 H 1.901 0.007 2 863 111 102 PRO HG3 H 2.131 0.006 2 864 111 102 PRO HD2 H 3.899 0.02 2 865 111 102 PRO HD3 H 3.744 0.006 2 866 111 102 PRO C C 176.165 0.2 1 867 111 102 PRO CA C 63.643 0.097 1 868 111 102 PRO CB C 32.810 0.042 1 869 111 102 PRO CG C 27.790 0.018 1 870 111 102 PRO CD C 51.218 0.033 1 871 112 103 ILE H H 8.055 0.004 1 872 112 103 ILE HA H 4.535 0.005 1 873 112 103 ILE HB H 1.846 0.011 1 874 112 103 ILE HG12 H 0.873 0.007 2 875 112 103 ILE HG13 H 1.461 0.005 2 876 112 103 ILE HG2 H 0.770 0.008 1 877 112 103 ILE HD1 H 0.743 0.007 1 878 112 103 ILE C C 172.492 0.006 1 879 112 103 ILE CA C 59.468 0.05 1 880 112 103 ILE CB C 41.356 0.035 1 881 112 103 ILE CG1 C 28.931 0.029 1 882 112 103 ILE CG2 C 16.703 0.031 1 883 112 103 ILE CD1 C 14.123 0.019 1 884 112 103 ILE N N 121.228 0.046 1 885 113 104 ASN H H 8.484 0.009 1 886 113 104 ASN HA H 5.004 0.002 1 887 113 104 ASN HB2 H 2.869 0.003 2 888 113 104 ASN HB3 H 2.670 0.003 2 889 113 104 ASN HD21 H 7.574 0.02 1 890 113 104 ASN HD22 H 6.877 0.002 1 891 113 104 ASN C C 175.264 0.004 1 892 113 104 ASN CA C 51.945 0.046 1 893 113 104 ASN CB C 38.812 0.059 1 894 113 104 ASN N N 125.779 0.037 1 895 113 104 ASN ND2 N 112.319 0.01 1 896 114 105 ILE H H 8.628 0.003 1 897 114 105 ILE HA H 4.343 0.006 1 898 114 105 ILE HB H 2.085 0.005 1 899 114 105 ILE HG12 H 1.203 0.008 2 900 114 105 ILE HG13 H 1.373 0.007 2 901 114 105 ILE HG2 H 0.888 0.007 1 902 114 105 ILE HD1 H 0.849 0.006 1 903 114 105 ILE C C 176.193 0.027 1 904 114 105 ILE CA C 60.881 0.045 1 905 114 105 ILE CB C 38.409 0.066 1 906 114 105 ILE CG1 C 26.832 0.036 1 907 114 105 ILE CG2 C 18.493 0.044 1 908 114 105 ILE CD1 C 13.928 0.043 1 909 114 105 ILE N N 120.852 0.011 1 910 115 106 GLY H H 8.308 0.004 1 911 115 106 GLY HA2 H 3.975 0.01 2 912 115 106 GLY HA3 H 3.916 0.011 2 913 115 106 GLY C C 173.062 0.006 1 914 115 106 GLY CA C 45.486 0.017 1 915 115 106 GLY N N 111.312 0.02 1 916 116 107 LEU H H 7.627 0.002 1 917 116 107 LEU HA H 4.208 0.006 1 918 116 107 LEU HB3 H 1.587 0.006 1 919 116 107 LEU HG H 1.587 0.004 1 920 116 107 LEU HD1 H 0.905 0.006 2 921 116 107 LEU HD2 H 0.871 0.003 2 922 116 107 LEU C C 182.429 0.2 1 923 116 107 LEU CA C 56.630 0.058 1 924 116 107 LEU CB C 43.484 0.023 1 925 116 107 LEU CG C 27.298 0.025 1 926 116 107 LEU CD1 C 25.440 0.04 2 927 116 107 LEU CD2 C 23.632 0.03 2 928 116 107 LEU N N 126.885 0.061 1 stop_ save_