data_26061 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of MAL/TIRAP TIR domain ; _BMRB_accession_number 26061 _BMRB_flat_file_name bmr26061.str _Entry_type original _Submission_date 2016-05-27 _Accession_date 2016-05-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR solution structure of the MAL/TIRAP TIR domain' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lavrencic Peter . . 2 Mobli Mehdi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 528 "13C chemical shifts" 419 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-06 update BMRB 'update entry citation' 2017-05-30 original author 'original release' stop_ _Original_release_date 2016-06-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the TLR adaptor MAL/TIRAP reveals an intact BB loop and supports MAL Cys91 glutathionylation for signaling ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28739909 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hughes Mark M. . 2 Lavrencic Peter . . 3 Coll Rebecca C. . 4 Ve Thomas . . 5 Ryan Dylan G. . 6 Williams Niamh C. . 7 Menon Deepthi . . 8 Mansell Ashley . . 9 Board Philip G. . 10 Mobli Mehdi . . 11 Kobe Bostjan . . 12 O'Neill Luke . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 114 _Journal_issue 32 _Journal_ISSN 1091-6490 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first E6480 _Page_last E6489 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MAL/TIRAP TIR domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 15726.982 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 143 _Mol_residue_sequence ; SSRWSKDYDVCVCHSEEDLV AAQDLVSYLEGSTASLRAFL QLRDATPGGAIVSELCQALS SSHCRVLLITPGFLQDPWCK YQMLQALTEAPGAEGCTIPL LSGLSRAAYPPELRFMYYVD GRGPDGGFRQVKEAVMRYLQ TLS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 79 SER 2 80 SER 3 81 ARG 4 82 TRP 5 83 SER 6 84 LYS 7 85 ASP 8 86 TYR 9 87 ASP 10 88 VAL 11 89 CYS 12 90 VAL 13 91 CYS 14 92 HIS 15 93 SER 16 94 GLU 17 95 GLU 18 96 ASP 19 97 LEU 20 98 VAL 21 99 ALA 22 100 ALA 23 101 GLN 24 102 ASP 25 103 LEU 26 104 VAL 27 105 SER 28 106 TYR 29 107 LEU 30 108 GLU 31 109 GLY 32 110 SER 33 111 THR 34 112 ALA 35 113 SER 36 114 LEU 37 115 ARG 38 116 ALA 39 117 PHE 40 118 LEU 41 119 GLN 42 120 LEU 43 121 ARG 44 122 ASP 45 123 ALA 46 124 THR 47 125 PRO 48 126 GLY 49 127 GLY 50 128 ALA 51 129 ILE 52 130 VAL 53 131 SER 54 132 GLU 55 133 LEU 56 134 CYS 57 135 GLN 58 136 ALA 59 137 LEU 60 138 SER 61 139 SER 62 140 SER 63 141 HIS 64 142 CYS 65 143 ARG 66 144 VAL 67 145 LEU 68 146 LEU 69 147 ILE 70 148 THR 71 149 PRO 72 150 GLY 73 151 PHE 74 152 LEU 75 153 GLN 76 154 ASP 77 155 PRO 78 156 TRP 79 157 CYS 80 158 LYS 81 159 TYR 82 160 GLN 83 161 MET 84 162 LEU 85 163 GLN 86 164 ALA 87 165 LEU 88 166 THR 89 167 GLU 90 168 ALA 91 169 PRO 92 170 GLY 93 171 ALA 94 172 GLU 95 173 GLY 96 174 CYS 97 175 THR 98 176 ILE 99 177 PRO 100 178 LEU 101 179 LEU 102 180 SER 103 181 GLY 104 182 LEU 105 183 SER 106 184 ARG 107 185 ALA 108 186 ALA 109 187 TYR 110 188 PRO 111 189 PRO 112 190 GLU 113 191 LEU 114 192 ARG 115 193 PHE 116 194 MET 117 195 TYR 118 196 TYR 119 197 VAL 120 198 ASP 121 199 GLY 122 200 ARG 123 201 GLY 124 202 PRO 125 203 ASP 126 204 GLY 127 205 GLY 128 206 PHE 129 207 ARG 130 208 GLN 131 209 VAL 132 210 LYS 133 211 GLU 134 212 ALA 135 213 VAL 136 214 MET 137 215 ARG 138 216 TYR 139 217 LEU 140 218 GLN 141 219 THR 142 220 LEU 143 221 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli BL-21 pMCSG7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 300 uM '[U-99% 13C; U-99% 15N]' TRIS 20 mM 'natural abundance' D2O 5 % 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version TALOS+ loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details 'Vranken, W. F. et al.(2005) The CCPN data model for NMR spectroscopy: development of a software pipeline. Proteins 59, 687-696' save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Rowland_NMR_toolkit _Saveframe_category software _Name Rowland_NMR_toolkit _Version 3 loop_ _Vendor _Address _Electronic_address 'JC Hoch et al.' 'UConn Health Center, CT' hoch@uchc.edu stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'equipped with cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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' 0.2 . M pH 8.6 . pH pressure 1 . atm temperature 291 . 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 water C 13 protons ppm 4.773 internal indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1.0 water N 15 protons ppm 4.773 internal 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_ _Software_label $CYANA stop_ loop_ _Experiment_label '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 82 4 TRP HA H 4.803 0.002 . 2 82 4 TRP HB2 H 3.698 0.001 . 3 82 4 TRP HB3 H 3.021 0.001 . 4 82 4 TRP C C 175.458 0.000 . 5 82 4 TRP CA C 55.726 0.000 . 6 82 4 TRP CB C 28.292 0.000 . 7 83 5 SER H H 7.703 0.001 . 8 83 5 SER HA H 4.341 0.001 . 9 83 5 SER HB2 H 4.043 0.000 . 10 83 5 SER HB3 H 3.857 0.000 . 11 83 5 SER C C 173.515 0.000 . 12 83 5 SER CA C 60.090 0.000 . 13 83 5 SER CB C 63.720 0.000 . 14 83 5 SER N N 115.142 0.011 . 15 84 6 LYS H H 7.051 0.001 . 16 84 6 LYS C C 175.682 0.000 . 17 84 6 LYS CA C 54.556 0.000 . 18 84 6 LYS CB C 35.909 0.000 . 19 84 6 LYS N N 117.459 0.010 . 20 85 7 ASP H H 8.430 0.000 . 21 85 7 ASP N N 120.354 0.000 . 22 86 8 TYR H H 7.789 0.000 . 23 86 8 TYR HA H 4.625 0.000 . 24 86 8 TYR CA C 56.601 0.000 . 25 86 8 TYR CB C 41.643 0.000 . 26 86 8 TYR N N 111.899 0.000 . 27 87 9 ASP H H 9.478 0.000 . 28 87 9 ASP HA H 5.108 0.002 . 29 87 9 ASP HB2 H 2.701 0.000 . 30 87 9 ASP HB3 H 2.794 0.000 . 31 87 9 ASP C C 176.004 0.000 . 32 87 9 ASP CA C 57.287 0.000 . 33 87 9 ASP CB C 44.463 0.000 . 34 87 9 ASP N N 118.283 0.000 . 35 88 10 VAL H H 8.396 0.000 . 36 88 10 VAL HA H 4.794 0.000 . 37 88 10 VAL HB H 1.767 0.001 . 38 88 10 VAL HG1 H 0.659 0.001 . 39 88 10 VAL HG2 H 0.769 0.000 . 40 88 10 VAL C C 172.171 0.000 . 41 88 10 VAL CA C 60.265 0.000 . 42 88 10 VAL CB C 36.044 0.000 . 43 88 10 VAL CG1 C 22.293 0.000 . 44 88 10 VAL CG2 C 23.082 0.000 . 45 88 10 VAL N N 116.247 0.000 . 46 89 11 CYS H H 8.214 0.001 . 47 89 11 CYS HA H 4.498 0.001 . 48 89 11 CYS HB2 H 2.438 0.000 . 49 89 11 CYS HB3 H 2.193 0.001 . 50 89 11 CYS C C 174.512 0.000 . 51 89 11 CYS CA C 55.754 0.000 . 52 89 11 CYS CB C 28.721 0.000 . 53 89 11 CYS N N 125.782 0.000 . 54 90 12 VAL H H 8.779 0.001 . 55 90 12 VAL HA H 4.535 0.001 . 56 90 12 VAL HB H 2.006 0.000 . 57 90 12 VAL HG1 H 0.732 0.000 . 58 90 12 VAL HG2 H 0.559 0.000 . 59 90 12 VAL C C 173.477 0.000 . 60 90 12 VAL CA C 61.937 0.000 . 61 90 12 VAL CB C 32.952 0.000 . 62 90 12 VAL CG2 C 21.031 0.001 . 63 90 12 VAL N N 129.031 0.000 . 64 91 13 CYS H H 9.138 0.001 . 65 91 13 CYS HA H 4.950 0.000 . 66 91 13 CYS HB2 H 3.201 0.002 . 67 91 13 CYS HB3 H 2.658 0.000 . 68 91 13 CYS C C 172.763 0.000 . 69 91 13 CYS CA C 58.151 0.000 . 70 91 13 CYS CB C 28.404 0.000 . 71 91 13 CYS N N 130.380 0.000 . 72 92 14 HIS H H 8.985 0.001 . 73 92 14 HIS HA H 5.514 0.004 . 74 92 14 HIS HB2 H 2.769 0.000 . 75 92 14 HIS HB3 H 3.447 0.005 . 76 92 14 HIS HD2 H 6.733 0.000 . 77 92 14 HIS HE1 H 7.482 0.000 . 78 92 14 HIS C C 173.125 0.000 . 79 92 14 HIS CA C 53.678 0.000 . 80 92 14 HIS CB C 34.880 0.000 . 81 92 14 HIS CD2 C 118.811 0.000 . 82 92 14 HIS CE1 C 138.063 0.000 . 83 92 14 HIS N N 125.262 0.000 . 84 93 15 SER H H 10.453 0.000 . 85 93 15 SER CA C 58.312 0.000 . 86 93 15 SER CB C 64.958 0.000 . 87 93 15 SER N N 118.636 0.000 . 88 94 16 GLU HA H 4.025 0.000 . 89 94 16 GLU HB2 H 2.024 0.000 . 90 94 16 GLU HB3 H 2.024 0.000 . 91 94 16 GLU C C 178.683 0.000 . 92 94 16 GLU CA C 60.451 0.000 . 93 94 16 GLU CB C 29.496 0.000 . 94 95 17 GLU H H 8.485 0.000 . 95 95 17 GLU HA H 4.230 0.000 . 96 95 17 GLU HB2 H 2.014 0.000 . 97 95 17 GLU HB3 H 2.142 0.000 . 98 95 17 GLU HG2 H 2.326 0.000 . 99 95 17 GLU HG3 H 2.135 0.000 . 100 95 17 GLU C C 176.950 0.000 . 101 95 17 GLU CA C 57.986 0.000 . 102 95 17 GLU CB C 30.724 0.000 . 103 95 17 GLU CG C 36.001 0.000 . 104 95 17 GLU N N 117.324 0.000 . 105 96 18 ASP H H 7.511 0.000 . 106 96 18 ASP HA H 5.171 0.000 . 107 96 18 ASP HB2 H 2.684 0.000 . 108 96 18 ASP HB3 H 3.186 0.001 . 109 96 18 ASP C C 174.269 0.000 . 110 96 18 ASP CA C 53.375 0.000 . 111 96 18 ASP CB C 43.093 0.000 . 112 96 18 ASP N N 118.103 0.005 . 113 97 19 LEU H H 7.115 0.000 . 114 97 19 LEU HA H 3.484 0.000 . 115 97 19 LEU HB3 H 1.702 0.000 . 116 97 19 LEU HG H 1.351 0.001 . 117 97 19 LEU HD1 H 0.874 0.000 . 118 97 19 LEU HD2 H 0.843 0.000 . 119 97 19 LEU C C 176.892 0.000 . 120 97 19 LEU CA C 59.118 0.000 . 121 97 19 LEU CB C 42.247 0.000 . 122 97 19 LEU CD2 C 25.801 0.000 . 123 97 19 LEU N N 120.251 0.001 . 124 98 20 VAL H H 8.289 0.000 . 125 98 20 VAL HA H 3.561 0.001 . 126 98 20 VAL HB H 1.879 0.001 . 127 98 20 VAL HG1 H 0.950 0.000 . 128 98 20 VAL HG2 H 0.858 0.000 . 129 98 20 VAL C C 177.735 0.000 . 130 98 20 VAL CA C 67.042 0.000 . 131 98 20 VAL CB C 30.891 0.000 . 132 98 20 VAL CG1 C 23.054 0.000 . 133 98 20 VAL CG2 C 21.511 0.000 . 134 98 20 VAL N N 117.053 0.000 . 135 99 21 ALA H H 7.724 0.000 . 136 99 21 ALA HA H 4.212 0.001 . 137 99 21 ALA HB H 1.412 0.000 . 138 99 21 ALA C C 179.621 0.000 . 139 99 21 ALA CA C 55.002 0.000 . 140 99 21 ALA CB C 18.320 0.000 . 141 99 21 ALA N N 122.277 0.000 . 142 100 22 ALA H H 8.033 0.000 . 143 100 22 ALA HA H 4.237 0.006 . 144 100 22 ALA HB H 1.537 0.000 . 145 100 22 ALA C C 179.256 0.000 . 146 100 22 ALA CA C 55.235 0.000 . 147 100 22 ALA CB C 18.565 0.000 . 148 100 22 ALA N N 119.565 0.000 . 149 101 23 GLN H H 8.662 0.001 . 150 101 23 GLN HA H 3.770 0.006 . 151 101 23 GLN HB2 H 1.941 0.001 . 152 101 23 GLN HB3 H 2.336 0.007 . 153 101 23 GLN HG2 H 2.239 0.001 . 154 101 23 GLN HG3 H 2.481 0.003 . 155 101 23 GLN HE21 H 6.675 0.000 . 156 101 23 GLN HE22 H 6.675 0.000 . 157 101 23 GLN C C 179.423 0.000 . 158 101 23 GLN CA C 58.715 0.000 . 159 101 23 GLN CB C 28.058 0.000 . 160 101 23 GLN CG C 34.497 0.001 . 161 101 23 GLN N N 118.001 0.004 . 162 101 23 GLN NE2 N 112.403 0.053 . 163 102 24 ASP H H 8.732 0.000 . 164 102 24 ASP HA H 4.425 0.000 . 165 102 24 ASP HB2 H 3.123 0.000 . 166 102 24 ASP HB3 H 2.766 0.000 . 167 102 24 ASP C C 179.197 0.000 . 168 102 24 ASP CA C 57.397 0.000 . 169 102 24 ASP CB C 39.585 0.000 . 170 102 24 ASP N N 122.430 0.000 . 171 103 25 LEU H H 8.131 0.002 . 172 103 25 LEU HA H 3.303 0.000 . 173 103 25 LEU HB2 H 0.771 0.000 . 174 103 25 LEU C C 178.120 0.000 . 175 103 25 LEU CA C 57.766 0.000 . 176 103 25 LEU CB C 39.593 0.000 . 177 103 25 LEU N N 124.170 0.031 . 178 104 26 VAL H H 8.093 0.000 . 179 104 26 VAL HA H 3.141 0.005 . 180 104 26 VAL HB H 2.110 0.001 . 181 104 26 VAL HG1 H 0.784 0.000 . 182 104 26 VAL HG2 H 0.749 0.000 . 183 104 26 VAL C C 177.461 0.000 . 184 104 26 VAL CA C 68.307 0.000 . 185 104 26 VAL CB C 31.147 0.000 . 186 104 26 VAL CG1 C 21.100 0.000 . 187 104 26 VAL CG2 C 24.191 0.000 . 188 104 26 VAL N N 120.291 0.000 . 189 105 27 SER H H 8.473 0.000 . 190 105 27 SER HA H 4.247 0.005 . 191 105 27 SER HB2 H 3.962 0.008 . 192 105 27 SER HB3 H 3.998 0.006 . 193 105 27 SER C C 177.401 0.000 . 194 105 27 SER CA C 61.824 0.000 . 195 105 27 SER CB C 62.704 0.000 . 196 105 27 SER N N 114.019 0.000 . 197 106 28 TYR H H 8.301 0.000 . 198 106 28 TYR HA H 4.110 0.000 . 199 106 28 TYR HB2 H 3.102 0.000 . 200 106 28 TYR HB3 H 3.334 0.001 . 201 106 28 TYR HD1 H 6.966 0.001 . 202 106 28 TYR HD2 H 6.966 0.001 . 203 106 28 TYR HE1 H 6.535 0.001 . 204 106 28 TYR HE2 H 6.535 0.001 . 205 106 28 TYR C C 178.447 0.000 . 206 106 28 TYR CA C 60.894 0.000 . 207 106 28 TYR CB C 38.912 0.000 . 208 106 28 TYR CD2 C 132.711 0.002 . 209 106 28 TYR CE2 C 118.176 0.000 . 210 106 28 TYR N N 123.457 0.000 . 211 107 29 LEU H H 8.547 0.001 . 212 107 29 LEU HA H 3.705 0.003 . 213 107 29 LEU HB2 H 1.889 0.000 . 214 107 29 LEU HB3 H 1.826 0.000 . 215 107 29 LEU HG H 1.704 0.000 . 216 107 29 LEU HD1 H 1.181 0.001 . 217 107 29 LEU HD2 H 0.532 0.001 . 218 107 29 LEU C C 179.123 0.000 . 219 107 29 LEU CA C 57.949 0.000 . 220 107 29 LEU CB C 40.696 0.000 . 221 107 29 LEU CD2 C 26.000 0.000 . 222 107 29 LEU N N 119.240 0.003 . 223 108 30 GLU H H 8.576 0.003 . 224 108 30 GLU HA H 4.585 0.000 . 225 108 30 GLU HB2 H 2.165 0.001 . 226 108 30 GLU HB3 H 2.058 0.001 . 227 108 30 GLU HG2 H 2.463 0.001 . 228 108 30 GLU HG3 H 2.550 0.001 . 229 108 30 GLU C C 178.348 0.000 . 230 108 30 GLU CA C 58.654 0.000 . 231 108 30 GLU CB C 30.190 0.000 . 232 108 30 GLU CG C 36.758 0.000 . 233 108 30 GLU N N 119.005 0.009 . 234 109 31 GLY H H 7.726 0.000 . 235 109 31 GLY HA2 H 4.133 0.000 . 236 109 31 GLY HA3 H 3.717 0.000 . 237 109 31 GLY C C 174.390 0.000 . 238 109 31 GLY CA C 45.229 0.000 . 239 109 31 GLY N N 105.353 0.000 . 240 111 33 THR HA H 4.114 0.000 . 241 111 33 THR HB H 4.260 0.000 . 242 111 33 THR HG2 H 1.240 0.000 . 243 111 33 THR CA C 64.024 0.000 . 244 111 33 THR CB C 68.900 0.000 . 245 111 33 THR CG2 C 21.966 0.000 . 246 112 34 ALA HA H 4.294 0.001 . 247 112 34 ALA HB H 1.311 0.000 . 248 112 34 ALA C C 176.614 0.000 . 249 112 34 ALA CA C 52.678 0.000 . 250 112 34 ALA CB C 18.862 0.000 . 251 113 35 SER H H 8.107 0.001 . 252 113 35 SER HA H 4.073 0.000 . 253 113 35 SER HB2 H 3.890 0.000 . 254 113 35 SER HB3 H 3.967 0.000 . 255 113 35 SER C C 174.486 0.000 . 256 113 35 SER CA C 58.596 0.000 . 257 113 35 SER CB C 62.203 0.001 . 258 113 35 SER N N 113.402 0.000 . 259 114 36 LEU H H 7.184 0.001 . 260 114 36 LEU HA H 4.115 0.000 . 261 114 36 LEU HB2 H 1.664 0.000 . 262 114 36 LEU HB3 H 1.430 0.000 . 263 114 36 LEU HG H 1.235 0.000 . 264 114 36 LEU HD1 H 0.956 0.000 . 265 114 36 LEU C C 175.657 0.000 . 266 114 36 LEU CA C 54.419 0.000 . 267 114 36 LEU CB C 43.183 0.000 . 268 114 36 LEU N N 119.004 0.004 . 269 115 37 ARG H H 9.724 0.002 . 270 115 37 ARG HA H 4.898 0.000 . 271 115 37 ARG HB2 H 2.082 0.000 . 272 115 37 ARG C C 176.534 0.000 . 273 115 37 ARG CA C 54.453 0.000 . 274 115 37 ARG CB C 29.988 0.000 . 275 115 37 ARG N N 122.105 0.000 . 276 116 38 ALA H H 9.955 0.001 . 277 116 38 ALA HA H 6.227 0.001 . 278 116 38 ALA HB H 1.213 0.000 . 279 116 38 ALA C C 174.376 0.000 . 280 116 38 ALA CA C 50.044 0.000 . 281 116 38 ALA CB C 24.421 0.000 . 282 116 38 ALA N N 131.894 0.000 . 283 117 39 PHE H H 8.078 0.000 . 284 117 39 PHE HA H 4.766 0.000 . 285 117 39 PHE HB2 H 2.596 0.002 . 286 117 39 PHE HB3 H 2.480 0.000 . 287 117 39 PHE HD1 H 6.566 0.000 . 288 117 39 PHE HD2 H 6.566 0.000 . 289 117 39 PHE HZ H 6.926 0.000 . 290 117 39 PHE C C 172.358 0.000 . 291 117 39 PHE CA C 55.508 0.000 . 292 117 39 PHE CB C 41.139 0.000 . 293 117 39 PHE CD2 C 132.607 0.000 . 294 117 39 PHE CZ C 129.823 0.000 . 295 117 39 PHE N N 116.116 0.000 . 296 118 40 LEU H H 8.249 0.001 . 297 118 40 LEU C C 175.450 0.000 . 298 118 40 LEU CA C 53.237 0.000 . 299 118 40 LEU CB C 40.511 0.000 . 300 118 40 LEU N N 120.827 0.000 . 301 119 41 GLN CA C 57.033 0.000 . 302 120 42 LEU H H 8.887 0.000 . 303 120 42 LEU HA H 4.252 0.000 . 304 120 42 LEU HB2 H 1.691 0.001 . 305 120 42 LEU HB3 H 1.421 0.000 . 306 120 42 LEU HG H 1.357 0.000 . 307 120 42 LEU HD1 H 0.876 0.000 . 308 120 42 LEU HD2 H 0.830 0.000 . 309 120 42 LEU C C 176.783 0.000 . 310 120 42 LEU CA C 54.391 0.000 . 311 120 42 LEU CB C 42.611 0.000 . 312 120 42 LEU CG C 27.155 0.000 . 313 120 42 LEU CD1 C 25.408 0.000 . 314 120 42 LEU CD2 C 23.844 0.000 . 315 120 42 LEU N N 129.555 0.000 . 316 121 43 ARG H H 8.189 0.000 . 317 121 43 ARG HA H 3.447 0.000 . 318 121 43 ARG HB2 H 0.803 0.000 . 319 121 43 ARG HB3 H 0.580 0.000 . 320 121 43 ARG HG2 H 0.362 0.000 . 321 121 43 ARG HG3 H 0.533 0.000 . 322 121 43 ARG HD2 H 2.508 0.000 . 323 121 43 ARG HD3 H 2.339 0.000 . 324 121 43 ARG C C 175.707 0.000 . 325 121 43 ARG CA C 55.792 0.000 . 326 121 43 ARG CB C 29.488 0.000 . 327 121 43 ARG CG C 26.651 0.000 . 328 121 43 ARG CD C 42.576 0.000 . 329 121 43 ARG N N 122.844 0.000 . 330 122 44 ASP H H 7.347 0.002 . 331 122 44 ASP HA H 4.420 0.000 . 332 122 44 ASP HB2 H 2.590 0.003 . 333 122 44 ASP HB3 H 2.481 0.005 . 334 122 44 ASP CA C 53.749 0.000 . 335 122 44 ASP CB C 41.493 0.000 . 336 122 44 ASP N N 121.253 0.012 . 337 123 45 ALA H H 8.132 0.000 . 338 123 45 ALA HA H 4.295 0.001 . 339 123 45 ALA HB H 1.283 0.000 . 340 123 45 ALA C C 177.581 0.000 . 341 123 45 ALA CA C 52.257 0.000 . 342 123 45 ALA CB C 19.436 0.000 . 343 123 45 ALA N N 124.178 0.000 . 344 124 46 THR H H 8.215 0.000 . 345 124 46 THR HA H 4.458 0.000 . 346 124 46 THR HB H 4.069 0.000 . 347 124 46 THR HG2 H 1.130 0.000 . 348 124 46 THR C C 173.228 0.000 . 349 124 46 THR CA C 60.060 0.004 . 350 124 46 THR CB C 69.431 0.000 . 351 124 46 THR CG2 C 21.530 0.000 . 352 124 46 THR N N 115.749 0.000 . 353 128 50 ALA HA H 4.232 0.001 . 354 128 50 ALA HB H 1.289 0.000 . 355 128 50 ALA C C 177.493 0.000 . 356 128 50 ALA CA C 52.299 0.000 . 357 128 50 ALA CB C 19.270 0.000 . 358 129 51 ILE H H 8.082 0.004 . 359 129 51 ILE HA H 4.064 0.000 . 360 129 51 ILE HB H 1.747 0.002 . 361 129 51 ILE HG12 H 1.388 0.000 . 362 129 51 ILE HG13 H 1.099 0.000 . 363 129 51 ILE HG2 H 0.755 0.001 . 364 129 51 ILE HD1 H 0.745 0.000 . 365 129 51 ILE C C 176.394 0.000 . 366 129 51 ILE CA C 61.118 0.000 . 367 129 51 ILE CB C 38.250 0.000 . 368 129 51 ILE CG1 C 27.518 0.000 . 369 129 51 ILE CG2 C 17.642 0.000 . 370 129 51 ILE CD1 C 12.599 0.000 . 371 129 51 ILE N N 119.862 0.000 . 372 130 52 VAL H H 8.131 0.000 . 373 130 52 VAL HA H 4.074 0.000 . 374 130 52 VAL HB H 2.008 0.006 . 375 130 52 VAL HG1 H 0.855 0.001 . 376 130 52 VAL C C 175.993 0.000 . 377 130 52 VAL CA C 62.289 0.000 . 378 130 52 VAL CB C 32.667 0.000 . 379 130 52 VAL CG1 C 21.097 0.000 . 380 130 52 VAL N N 123.792 0.000 . 381 136 58 ALA HA H 4.167 0.000 . 382 136 58 ALA HB H 1.304 0.000 . 383 136 58 ALA CA C 54.496 0.000 . 384 136 58 ALA CB C 18.948 0.000 . 385 137 59 LEU H H 8.370 0.000 . 386 137 59 LEU CB C 41.563 0.000 . 387 137 59 LEU N N 119.739 0.000 . 388 139 61 SER HA H 4.585 0.000 . 389 139 61 SER HB2 H 3.945 0.000 . 390 139 61 SER HB3 H 4.024 0.000 . 391 139 61 SER C C 172.668 0.000 . 392 139 61 SER CA C 58.298 0.000 . 393 139 61 SER CB C 64.540 0.000 . 394 140 62 SER H H 7.456 0.004 . 395 140 62 SER HA H 5.345 0.000 . 396 140 62 SER HB2 H 3.536 0.000 . 397 140 62 SER HB3 H 3.459 0.000 . 398 140 62 SER C C 174.766 0.000 . 399 140 62 SER CA C 55.766 0.000 . 400 140 62 SER CB C 66.394 0.000 . 401 140 62 SER N N 112.587 0.000 . 402 141 63 HIS H H 7.473 0.000 . 403 141 63 HIS HA H 4.506 0.000 . 404 141 63 HIS HB2 H 3.286 0.000 . 405 141 63 HIS HB3 H 3.544 0.000 . 406 141 63 HIS HD2 H 7.149 0.000 . 407 141 63 HIS HE1 H 7.576 0.000 . 408 141 63 HIS C C 175.640 0.000 . 409 141 63 HIS CA C 60.274 0.003 . 410 141 63 HIS CB C 32.429 0.000 . 411 141 63 HIS CD2 C 124.897 0.000 . 412 141 63 HIS CE1 C 138.558 0.000 . 413 141 63 HIS N N 121.856 0.000 . 414 142 64 CYS H H 7.804 0.000 . 415 142 64 CYS HA H 5.275 0.000 . 416 142 64 CYS HB2 H 2.627 0.001 . 417 142 64 CYS HB3 H 2.799 0.000 . 418 142 64 CYS C C 174.362 0.000 . 419 142 64 CYS CA C 56.113 0.000 . 420 142 64 CYS CB C 31.385 0.000 . 421 142 64 CYS N N 110.991 0.000 . 422 143 65 ARG H H 8.869 0.000 . 423 143 65 ARG HA H 5.174 0.001 . 424 143 65 ARG HB2 H 1.690 0.000 . 425 143 65 ARG HB3 H 1.550 0.000 . 426 143 65 ARG HG2 H 1.587 0.001 . 427 143 65 ARG HG3 H 1.690 0.000 . 428 143 65 ARG HD2 H 3.055 0.001 . 429 143 65 ARG HD3 H 2.896 0.000 . 430 143 65 ARG C C 174.735 0.000 . 431 143 65 ARG CA C 54.391 0.000 . 432 143 65 ARG CB C 33.087 0.000 . 433 143 65 ARG CG C 26.977 0.002 . 434 143 65 ARG CD C 43.961 0.000 . 435 143 65 ARG N N 123.094 0.000 . 436 144 66 VAL H H 8.834 0.003 . 437 144 66 VAL HA H 4.859 0.000 . 438 144 66 VAL HB H 1.629 0.000 . 439 144 66 VAL HG1 H 0.758 0.001 . 440 144 66 VAL HG2 H 0.676 0.000 . 441 144 66 VAL C C 175.013 0.000 . 442 144 66 VAL CA C 59.762 0.000 . 443 144 66 VAL CB C 34.531 0.000 . 444 144 66 VAL CG2 C 20.175 0.000 . 445 144 66 VAL N N 124.468 0.000 . 446 145 67 LEU H H 7.606 0.000 . 447 145 67 LEU HA H 4.679 0.000 . 448 145 67 LEU HB2 H 1.529 0.000 . 449 145 67 LEU HD1 H 0.895 0.000 . 450 145 67 LEU HD2 H 0.621 0.000 . 451 145 67 LEU C C 173.219 0.000 . 452 145 67 LEU CA C 52.957 0.000 . 453 145 67 LEU CB C 42.374 0.000 . 454 145 67 LEU N N 125.706 0.027 . 455 146 68 LEU H H 8.387 0.000 . 456 146 68 LEU HA H 4.516 0.000 . 457 146 68 LEU HB2 H 2.266 0.001 . 458 146 68 LEU HB3 H 1.569 0.000 . 459 146 68 LEU HG H 1.399 0.000 . 460 146 68 LEU HD1 H 0.813 0.002 . 461 146 68 LEU HD2 H 0.731 0.000 . 462 146 68 LEU C C 172.850 0.000 . 463 146 68 LEU CA C 53.971 0.000 . 464 146 68 LEU CB C 40.883 0.000 . 465 146 68 LEU CD1 C 25.349 0.000 . 466 146 68 LEU CD2 C 23.288 0.000 . 467 146 68 LEU N N 128.106 0.000 . 468 147 69 ILE H H 8.814 0.000 . 469 147 69 ILE HA H 3.020 0.003 . 470 147 69 ILE HB H 1.630 0.000 . 471 147 69 ILE HG12 H 0.895 0.000 . 472 147 69 ILE HG13 H 0.809 0.000 . 473 147 69 ILE HG2 H 0.457 0.000 . 474 147 69 ILE HD1 H 0.297 0.000 . 475 147 69 ILE C C 172.132 0.000 . 476 147 69 ILE CA C 63.327 0.000 . 477 147 69 ILE CB C 35.498 0.000 . 478 147 69 ILE CG1 C 25.072 0.002 . 479 147 69 ILE CG2 C 17.358 0.000 . 480 147 69 ILE CD1 C 13.614 0.000 . 481 147 69 ILE N N 127.527 0.000 . 482 148 70 THR H H 6.912 0.000 . 483 148 70 THR C C 174.584 0.000 . 484 148 70 THR CA C 58.211 0.000 . 485 148 70 THR CB C 69.535 0.000 . 486 148 70 THR N N 118.762 0.000 . 487 149 71 PRO HA H 4.208 0.000 . 488 149 71 PRO HB2 H 1.909 0.000 . 489 149 71 PRO HB3 H 2.378 0.001 . 490 149 71 PRO HG2 H 1.811 0.000 . 491 149 71 PRO HG3 H 1.376 0.000 . 492 149 71 PRO HD2 H 3.772 0.000 . 493 149 71 PRO C C 179.695 0.000 . 494 149 71 PRO CA C 66.025 0.000 . 495 149 71 PRO CB C 31.559 0.000 . 496 150 72 GLY H H 8.405 0.000 . 497 150 72 GLY HA2 H 3.734 0.000 . 498 150 72 GLY HA3 H 3.734 0.000 . 499 150 72 GLY C C 176.935 0.000 . 500 150 72 GLY CA C 46.918 0.000 . 501 150 72 GLY N N 105.134 0.000 . 502 151 73 PHE H H 8.308 0.000 . 503 151 73 PHE HA H 4.240 0.000 . 504 151 73 PHE HB2 H 3.747 0.000 . 505 151 73 PHE C C 176.815 0.000 . 506 151 73 PHE CA C 61.221 0.000 . 507 151 73 PHE CB C 40.348 0.000 . 508 151 73 PHE N N 124.888 0.004 . 509 152 74 LEU H H 7.641 0.000 . 510 152 74 LEU HA H 4.011 0.000 . 511 152 74 LEU HB2 H 1.577 0.000 . 512 152 74 LEU HB3 H 1.882 0.000 . 513 152 74 LEU HD1 H 0.851 0.000 . 514 152 74 LEU C C 177.698 0.000 . 515 152 74 LEU CA C 56.477 0.000 . 516 152 74 LEU CB C 41.368 0.000 . 517 152 74 LEU CD1 C 26.379 0.000 . 518 152 74 LEU N N 112.498 0.001 . 519 153 75 GLN H H 7.250 0.000 . 520 153 75 GLN HA H 4.322 0.000 . 521 153 75 GLN HB2 H 2.012 0.000 . 522 153 75 GLN HB3 H 2.250 0.000 . 523 153 75 GLN HG2 H 2.454 0.005 . 524 153 75 GLN C C 174.854 0.000 . 525 153 75 GLN CA C 55.196 0.000 . 526 153 75 GLN CB C 29.661 0.000 . 527 153 75 GLN CG C 33.936 0.000 . 528 153 75 GLN N N 114.736 0.000 . 529 154 76 ASP H H 7.402 0.000 . 530 154 76 ASP HA H 5.113 0.000 . 531 154 76 ASP HB2 H 2.680 0.000 . 532 154 76 ASP HB3 H 2.946 0.000 . 533 154 76 ASP C C 174.343 0.000 . 534 154 76 ASP CA C 50.752 0.000 . 535 154 76 ASP CB C 43.223 0.000 . 536 154 76 ASP N N 123.331 0.000 . 537 155 77 PRO HA H 4.105 0.000 . 538 155 77 PRO HB2 H 2.345 0.000 . 539 155 77 PRO HB3 H 1.981 0.000 . 540 155 77 PRO HG2 H 2.128 0.000 . 541 155 77 PRO HG3 H 2.248 0.000 . 542 155 77 PRO C C 179.251 0.000 . 543 155 77 PRO CA C 65.219 0.000 . 544 155 77 PRO CB C 32.301 0.000 . 545 156 78 TRP H H 8.264 0.000 . 546 156 78 TRP HA H 4.238 0.000 . 547 156 78 TRP HB2 H 2.872 0.008 . 548 156 78 TRP HB3 H 2.900 0.000 . 549 156 78 TRP HD1 H 7.209 0.000 . 550 156 78 TRP HE1 H 10.372 0.000 . 551 156 78 TRP C C 178.474 0.000 . 552 156 78 TRP CA C 62.196 0.000 . 553 156 78 TRP CB C 28.856 0.000 . 554 156 78 TRP CD1 C 127.027 0.000 . 555 156 78 TRP N N 120.289 0.000 . 556 156 78 TRP NE1 N 129.503 0.000 . 557 157 79 CYS H H 7.722 0.000 . 558 157 79 CYS HA H 5.470 0.000 . 559 157 79 CYS HB2 H 2.827 0.000 . 560 157 79 CYS C C 176.357 0.000 . 561 157 79 CYS CA C 63.840 0.000 . 562 157 79 CYS CB C 25.771 0.000 . 563 157 79 CYS N N 120.377 0.000 . 564 158 80 LYS H H 8.218 0.000 . 565 158 80 LYS HA H 3.566 0.000 . 566 158 80 LYS HB3 H 1.704 0.001 . 567 158 80 LYS HG2 H 1.450 0.000 . 568 158 80 LYS HG3 H 1.311 0.000 . 569 158 80 LYS HD2 H 1.645 0.000 . 570 158 80 LYS HD3 H 1.676 0.000 . 571 158 80 LYS HE2 H 2.870 0.000 . 572 158 80 LYS HE3 H 2.738 0.001 . 573 158 80 LYS C C 178.199 0.000 . 574 158 80 LYS CA C 60.366 0.000 . 575 158 80 LYS CB C 31.575 0.000 . 576 158 80 LYS CG C 25.295 0.000 . 577 158 80 LYS CD C 29.055 0.000 . 578 158 80 LYS CE C 41.825 0.003 . 579 158 80 LYS N N 118.119 0.000 . 580 159 81 TYR H H 7.653 0.000 . 581 159 81 TYR HA H 4.029 0.005 . 582 159 81 TYR HB2 H 2.926 0.000 . 583 159 81 TYR HB3 H 2.975 0.002 . 584 159 81 TYR HD1 H 6.845 0.000 . 585 159 81 TYR HD2 H 6.845 0.000 . 586 159 81 TYR HE1 H 6.628 0.000 . 587 159 81 TYR HE2 H 6.628 0.000 . 588 159 81 TYR C C 177.653 0.000 . 589 159 81 TYR CA C 61.453 0.000 . 590 159 81 TYR CB C 37.566 0.001 . 591 159 81 TYR CD1 C 133.018 0.000 . 592 159 81 TYR CE1 C 117.986 0.000 . 593 159 81 TYR N N 119.640 0.000 . 594 160 82 GLN H H 7.681 0.000 . 595 160 82 GLN HA H 3.365 0.000 . 596 160 82 GLN HB2 H 1.281 0.000 . 597 160 82 GLN HB3 H 1.564 0.000 . 598 160 82 GLN C C 179.001 0.000 . 599 160 82 GLN CA C 57.662 0.000 . 600 160 82 GLN CB C 27.700 0.000 . 601 160 82 GLN N N 117.679 0.000 . 602 161 83 MET H H 8.180 0.000 . 603 161 83 MET HA H 3.694 0.000 . 604 161 83 MET HB2 H 2.168 0.000 . 605 161 83 MET HB3 H 1.782 0.000 . 606 161 83 MET HG2 H 2.063 0.000 . 607 161 83 MET HG3 H 2.527 0.000 . 608 161 83 MET HE H 1.924 0.000 . 609 161 83 MET C C 176.401 0.000 . 610 161 83 MET CA C 59.216 0.000 . 611 161 83 MET CB C 33.409 0.000 . 612 161 83 MET CE C 17.250 0.000 . 613 161 83 MET N N 118.199 0.000 . 614 162 84 LEU H H 8.075 0.000 . 615 162 84 LEU HA H 3.837 0.005 . 616 162 84 LEU HB2 H 1.627 0.000 . 617 162 84 LEU HB3 H 1.451 0.000 . 618 162 84 LEU HD1 H 0.801 0.000 . 619 162 84 LEU HD2 H 0.735 0.000 . 620 162 84 LEU C C 180.283 0.000 . 621 162 84 LEU CA C 57.917 0.000 . 622 162 84 LEU CB C 40.995 0.000 . 623 162 84 LEU N N 118.957 0.000 . 624 163 85 GLN H H 7.942 0.000 . 625 163 85 GLN HA H 3.705 0.000 . 626 163 85 GLN HB2 H 1.688 0.001 . 627 163 85 GLN HB3 H 1.817 0.010 . 628 163 85 GLN HG2 H 1.938 0.002 . 629 163 85 GLN HG3 H 1.783 0.007 . 630 163 85 GLN HE21 H 6.701 0.000 . 631 163 85 GLN HE22 H 6.769 0.001 . 632 163 85 GLN C C 177.777 0.000 . 633 163 85 GLN CA C 58.413 0.000 . 634 163 85 GLN CB C 28.600 0.000 . 635 163 85 GLN CG C 34.006 0.000 . 636 163 85 GLN N N 118.336 0.000 . 637 163 85 GLN NE2 N 112.440 0.000 . 638 164 86 ALA H H 7.799 0.000 . 639 164 86 ALA HA H 4.042 0.000 . 640 164 86 ALA HB H 1.354 0.000 . 641 164 86 ALA C C 179.262 0.000 . 642 164 86 ALA CA C 53.989 0.000 . 643 164 86 ALA CB C 18.630 0.000 . 644 164 86 ALA N N 119.959 0.000 . 645 165 87 LEU H H 7.845 0.000 . 646 165 87 LEU HA H 4.236 0.000 . 647 165 87 LEU HB2 H 1.684 0.000 . 648 165 87 LEU HB3 H 1.524 0.000 . 649 165 87 LEU HG H 0.836 0.000 . 650 165 87 LEU HD1 H 0.776 0.000 . 651 165 87 LEU HD2 H 0.671 0.000 . 652 165 87 LEU C C 177.607 0.000 . 653 165 87 LEU CA C 55.779 0.000 . 654 165 87 LEU CB C 41.445 0.000 . 655 165 87 LEU N N 114.998 0.000 . 656 166 88 THR H H 7.411 0.000 . 657 166 88 THR HA H 4.257 0.001 . 658 166 88 THR HB H 4.228 0.000 . 659 166 88 THR C C 174.392 0.000 . 660 166 88 THR CA C 62.567 0.000 . 661 166 88 THR CB C 69.866 0.000 . 662 166 88 THR N N 111.635 0.000 . 663 167 89 GLU H H 7.887 0.000 . 664 167 89 GLU HA H 4.154 0.000 . 665 167 89 GLU HB2 H 1.890 0.007 . 666 167 89 GLU HB3 H 1.758 0.000 . 667 167 89 GLU HG2 H 2.132 0.001 . 668 167 89 GLU HG3 H 2.218 0.000 . 669 167 89 GLU C C 175.948 0.000 . 670 167 89 GLU CA C 56.784 0.000 . 671 167 89 GLU CB C 30.233 0.000 . 672 167 89 GLU CG C 36.488 0.000 . 673 167 89 GLU N N 122.576 0.000 . 674 168 90 ALA H H 8.298 0.000 . 675 168 90 ALA HA H 4.504 0.005 . 676 168 90 ALA HB H 1.279 0.005 . 677 168 90 ALA C C 175.126 0.000 . 678 168 90 ALA CA C 51.062 0.000 . 679 168 90 ALA CB C 18.100 0.002 . 680 168 90 ALA N N 125.918 0.000 . 681 170 92 GLY HA2 H 3.929 0.000 . 682 170 92 GLY HA3 H 3.929 0.000 . 683 170 92 GLY CA C 45.244 0.000 . 684 171 93 ALA H H 7.976 0.000 . 685 171 93 ALA HA H 4.321 0.000 . 686 171 93 ALA HB H 1.388 0.000 . 687 171 93 ALA C C 177.454 0.000 . 688 171 93 ALA CA C 52.252 0.000 . 689 171 93 ALA CB C 19.509 0.000 . 690 171 93 ALA N N 123.789 0.000 . 691 172 94 GLU H H 8.496 0.000 . 692 172 94 GLU HA H 4.295 0.000 . 693 172 94 GLU HB2 H 1.952 0.000 . 694 172 94 GLU HB3 H 2.257 0.000 . 695 172 94 GLU HG2 H 2.465 0.000 . 696 172 94 GLU C C 176.722 0.000 . 697 172 94 GLU CA C 57.023 0.000 . 698 172 94 GLU CB C 30.245 0.000 . 699 172 94 GLU N N 120.476 0.000 . 700 173 95 GLY H H 8.224 0.001 . 701 173 95 GLY HA2 H 4.228 0.000 . 702 173 95 GLY HA3 H 3.885 0.001 . 703 173 95 GLY C C 173.221 0.000 . 704 173 95 GLY CA C 45.197 0.000 . 705 173 95 GLY N N 110.561 0.000 . 706 174 96 CYS H H 7.611 0.000 . 707 174 96 CYS HA H 4.447 0.000 . 708 174 96 CYS HB2 H 2.370 0.000 . 709 174 96 CYS C C 173.522 0.000 . 710 174 96 CYS CA C 58.884 0.000 . 711 174 96 CYS CB C 28.608 0.000 . 712 174 96 CYS N N 116.706 0.000 . 713 175 97 THR H H 8.584 0.000 . 714 175 97 THR HA H 4.921 0.000 . 715 175 97 THR HB H 3.911 0.000 . 716 175 97 THR HG2 H 0.820 0.000 . 717 175 97 THR C C 173.513 0.000 . 718 175 97 THR CA C 62.024 0.000 . 719 175 97 THR CB C 69.021 0.000 . 720 175 97 THR CG2 C 22.297 0.000 . 721 175 97 THR N N 123.215 0.000 . 722 176 98 ILE H H 9.262 0.000 . 723 176 98 ILE HA H 4.448 0.000 . 724 176 98 ILE HB H 1.773 0.000 . 725 176 98 ILE HG12 H 1.396 0.000 . 726 176 98 ILE HG13 H 1.396 0.000 . 727 176 98 ILE HG2 H 0.758 0.000 . 728 176 98 ILE HD1 H 0.707 0.000 . 729 176 98 ILE C C 172.845 0.000 . 730 176 98 ILE CA C 58.292 0.000 . 731 176 98 ILE CB C 41.048 0.000 . 732 176 98 ILE CG1 C 27.293 0.000 . 733 176 98 ILE CG2 C 18.446 0.000 . 734 176 98 ILE CD1 C 15.423 0.000 . 735 176 98 ILE N N 127.792 0.000 . 736 177 99 PRO HA H 4.563 0.000 . 737 177 99 PRO HB2 H 1.790 0.000 . 738 177 99 PRO C C 173.505 0.000 . 739 177 99 PRO CA C 61.567 0.000 . 740 177 99 PRO CB C 31.603 0.000 . 741 178 100 LEU H H 8.946 0.001 . 742 178 100 LEU HA H 4.905 0.001 . 743 178 100 LEU HB2 H 1.749 0.000 . 744 178 100 LEU HB3 H 0.854 0.000 . 745 178 100 LEU HG H 1.589 0.000 . 746 178 100 LEU HD1 H 0.828 0.000 . 747 178 100 LEU HD2 H 0.528 0.000 . 748 178 100 LEU C C 173.590 0.000 . 749 178 100 LEU CA C 53.464 0.000 . 750 178 100 LEU CB C 43.936 0.000 . 751 178 100 LEU CG C 26.212 0.000 . 752 178 100 LEU CD1 C 23.472 0.000 . 753 178 100 LEU CD2 C 24.975 0.000 . 754 178 100 LEU N N 129.143 0.002 . 755 179 101 LEU H H 8.664 0.000 . 756 179 101 LEU HA H 4.721 0.000 . 757 179 101 LEU HB2 H 1.564 0.000 . 758 179 101 LEU HD1 H 0.873 0.000 . 759 179 101 LEU C C 176.082 0.000 . 760 179 101 LEU CA C 53.465 0.000 . 761 179 101 LEU CB C 40.973 0.000 . 762 179 101 LEU N N 127.853 0.000 . 763 180 102 SER H H 8.430 0.001 . 764 180 102 SER C C 173.905 0.000 . 765 180 102 SER CA C 56.727 0.000 . 766 180 102 SER CB C 64.086 0.000 . 767 180 102 SER N N 118.766 0.000 . 768 181 103 GLY HA2 H 3.945 0.000 . 769 181 103 GLY HA3 H 3.653 0.000 . 770 181 103 GLY C C 173.975 0.000 . 771 181 103 GLY CA C 46.084 0.000 . 772 182 104 LEU H H 7.555 0.001 . 773 182 104 LEU HA H 4.531 0.000 . 774 182 104 LEU HB2 H 1.406 0.000 . 775 182 104 LEU HB3 H 1.485 0.000 . 776 182 104 LEU HD1 H 0.603 0.000 . 777 182 104 LEU C C 176.673 0.000 . 778 182 104 LEU CA C 53.432 0.000 . 779 182 104 LEU CB C 45.065 0.000 . 780 182 104 LEU N N 118.541 0.027 . 781 185 107 ALA HA H 3.977 0.006 . 782 185 107 ALA HB H 1.238 0.000 . 783 185 107 ALA C C 177.699 0.000 . 784 185 107 ALA CA C 53.599 0.000 . 785 185 107 ALA CB C 18.299 0.000 . 786 186 108 ALA H H 7.671 0.000 . 787 186 108 ALA HA H 4.305 0.000 . 788 186 108 ALA HB H 1.363 0.001 . 789 186 108 ALA C C 176.907 0.000 . 790 186 108 ALA CA C 51.046 0.000 . 791 186 108 ALA CB C 19.892 0.000 . 792 186 108 ALA N N 119.520 0.000 . 793 187 109 TYR H H 7.379 0.000 . 794 187 109 TYR HA H 4.247 0.000 . 795 187 109 TYR HB2 H 2.549 0.000 . 796 187 109 TYR HB3 H 2.868 0.000 . 797 187 109 TYR HD1 H 6.667 0.000 . 798 187 109 TYR HD2 H 6.667 0.000 . 799 187 109 TYR HE1 H 6.416 0.000 . 800 187 109 TYR HE2 H 6.416 0.000 . 801 187 109 TYR C C 174.557 0.000 . 802 187 109 TYR CA C 54.891 0.000 . 803 187 109 TYR CB C 35.746 0.000 . 804 187 109 TYR CD1 C 131.548 0.000 . 805 187 109 TYR CE1 C 117.962 0.000 . 806 187 109 TYR N N 120.874 0.000 . 807 189 111 PRO HA H 4.131 0.001 . 808 189 111 PRO HB2 H 2.233 0.001 . 809 189 111 PRO HB3 H 1.848 0.000 . 810 189 111 PRO HG2 H 1.985 0.001 . 811 189 111 PRO HG3 H 1.885 0.000 . 812 189 111 PRO HD2 H 3.772 0.000 . 813 189 111 PRO HD3 H 3.588 0.000 . 814 189 111 PRO C C 178.528 0.000 . 815 189 111 PRO CA C 64.545 0.000 . 816 189 111 PRO CB C 31.717 0.000 . 817 189 111 PRO CG C 27.595 0.000 . 818 189 111 PRO CD C 51.037 0.000 . 819 190 112 GLU H H 9.758 0.001 . 820 190 112 GLU HA H 3.882 0.000 . 821 190 112 GLU HB2 H 1.940 0.000 . 822 190 112 GLU HB3 H 2.080 0.000 . 823 190 112 GLU HG2 H 2.510 0.000 . 824 190 112 GLU HG3 H 2.254 0.000 . 825 190 112 GLU C C 177.232 0.000 . 826 190 112 GLU CA C 59.673 0.001 . 827 190 112 GLU CB C 28.524 0.001 . 828 190 112 GLU CG C 37.279 0.000 . 829 190 112 GLU N N 118.023 0.000 . 830 191 113 LEU H H 7.354 0.000 . 831 191 113 LEU HA H 4.100 0.000 . 832 191 113 LEU HB2 H 1.451 0.000 . 833 191 113 LEU HB3 H 1.294 0.000 . 834 191 113 LEU HD1 H 0.504 0.000 . 835 191 113 LEU HD2 H 0.365 0.000 . 836 191 113 LEU CA C 55.026 0.000 . 837 191 113 LEU CB C 41.311 0.000 . 838 191 113 LEU CD1 C 23.599 0.000 . 839 191 113 LEU CD2 C 26.018 0.000 . 840 191 113 LEU N N 115.896 0.000 . 841 197 119 VAL HB H 1.036 0.000 . 842 197 119 VAL HG1 H 0.084 0.000 . 843 197 119 VAL HG2 H -0.130 0.000 . 844 197 119 VAL CB C 27.462 0.000 . 845 197 119 VAL CG1 C 23.648 0.000 . 846 197 119 VAL CG2 C 24.679 0.000 . 847 198 120 ASP HA H 4.646 0.001 . 848 198 120 ASP HB2 H 2.985 0.016 . 849 198 120 ASP HB3 H 2.604 0.000 . 850 198 120 ASP C C 176.459 0.000 . 851 198 120 ASP CA C 53.739 0.000 . 852 198 120 ASP CB C 41.627 0.000 . 853 199 121 GLY H H 8.716 0.000 . 854 199 121 GLY HA2 H 3.815 0.000 . 855 199 121 GLY HA3 H 3.509 0.009 . 856 199 121 GLY C C 174.025 0.000 . 857 199 121 GLY CA C 46.239 0.000 . 858 199 121 GLY N N 115.611 0.000 . 859 200 122 ARG H H 7.932 0.000 . 860 200 122 ARG C C 176.960 0.000 . 861 200 122 ARG CA C 56.513 0.000 . 862 200 122 ARG CB C 30.551 0.000 . 863 200 122 ARG N N 118.896 0.000 . 864 203 125 ASP HA H 5.018 0.000 . 865 203 125 ASP HB2 H 2.773 0.000 . 866 203 125 ASP HB3 H 2.494 0.000 . 867 203 125 ASP C C 178.018 0.000 . 868 203 125 ASP CA C 52.661 0.000 . 869 203 125 ASP CB C 40.582 0.000 . 870 204 126 GLY H H 7.933 0.000 . 871 204 126 GLY HA2 H 3.795 0.000 . 872 204 126 GLY HA3 H 3.363 0.000 . 873 204 126 GLY C C 174.311 0.000 . 874 204 126 GLY CA C 46.221 0.000 . 875 204 126 GLY N N 108.943 0.000 . 876 205 127 GLY H H 7.590 0.000 . 877 205 127 GLY HA2 H 4.088 0.000 . 878 205 127 GLY HA3 H 3.723 0.000 . 879 205 127 GLY C C 174.783 0.000 . 880 205 127 GLY CA C 44.981 0.000 . 881 205 127 GLY N N 103.691 0.000 . 882 206 128 PHE H H 7.433 0.004 . 883 206 128 PHE C C 177.316 0.000 . 884 206 128 PHE CA C 59.111 0.000 . 885 206 128 PHE CB C 34.454 0.000 . 886 206 128 PHE N N 120.850 0.013 . 887 207 129 ARG HA H 4.271 0.000 . 888 207 129 ARG HB3 H 1.885 0.000 . 889 207 129 ARG HG2 H 1.562 0.000 . 890 207 129 ARG HG3 H 1.618 0.000 . 891 207 129 ARG HD2 H 3.144 0.000 . 892 207 129 ARG HD3 H 3.194 0.000 . 893 207 129 ARG CA C 60.279 0.000 . 894 207 129 ARG CB C 29.384 0.000 . 895 207 129 ARG CG C 27.349 0.000 . 896 207 129 ARG CD C 43.793 0.000 . 897 208 130 GLN H H 8.320 0.000 . 898 208 130 GLN HA H 4.036 0.000 . 899 208 130 GLN HB2 H 2.110 0.000 . 900 208 130 GLN HB3 H 2.040 0.000 . 901 208 130 GLN HG2 H 2.156 0.000 . 902 208 130 GLN HG3 H 2.280 0.000 . 903 208 130 GLN C C 180.004 0.000 . 904 208 130 GLN CA C 59.330 0.002 . 905 208 130 GLN CB C 29.516 0.005 . 906 208 130 GLN CG C 36.795 0.001 . 907 208 130 GLN N N 118.275 0.000 . 908 209 131 VAL H H 8.269 0.001 . 909 209 131 VAL HA H 3.528 0.000 . 910 209 131 VAL HB H 2.261 0.000 . 911 209 131 VAL HG1 H 1.016 0.000 . 912 209 131 VAL HG2 H 0.812 0.000 . 913 209 131 VAL C C 176.536 0.000 . 914 209 131 VAL CA C 67.469 0.000 . 915 209 131 VAL CB C 31.019 0.000 . 916 209 131 VAL CG1 C 24.659 0.000 . 917 209 131 VAL CG2 C 24.659 0.000 . 918 209 131 VAL N N 121.258 0.000 . 919 210 132 LYS H H 8.227 0.002 . 920 210 132 LYS HA H 3.503 0.000 . 921 210 132 LYS HB2 H 1.705 0.004 . 922 210 132 LYS HG2 H 1.313 0.000 . 923 210 132 LYS HG3 H 1.453 0.000 . 924 210 132 LYS HD2 H 1.711 0.000 . 925 210 132 LYS HD3 H 1.578 0.000 . 926 210 132 LYS HE2 H 2.866 0.000 . 927 210 132 LYS HE3 H 3.024 0.000 . 928 210 132 LYS C C 178.066 0.000 . 929 210 132 LYS CA C 61.018 0.000 . 930 210 132 LYS CB C 32.018 0.000 . 931 210 132 LYS CG C 24.719 0.000 . 932 210 132 LYS CD C 30.942 0.001 . 933 210 132 LYS CE C 42.274 0.001 . 934 210 132 LYS N N 120.470 0.000 . 935 211 133 GLU H H 8.661 0.000 . 936 211 133 GLU HA H 3.892 0.005 . 937 211 133 GLU HB2 H 1.970 0.003 . 938 211 133 GLU HB3 H 2.029 0.000 . 939 211 133 GLU HG2 H 2.467 0.000 . 940 211 133 GLU HG3 H 2.535 0.000 . 941 211 133 GLU C C 178.952 0.000 . 942 211 133 GLU CA C 59.375 0.000 . 943 211 133 GLU CB C 29.266 0.001 . 944 211 133 GLU CG C 36.447 0.000 . 945 211 133 GLU N N 117.072 0.000 . 946 212 134 ALA H H 8.037 0.000 . 947 212 134 ALA HA H 4.007 0.000 . 948 212 134 ALA HB H 1.538 0.000 . 949 212 134 ALA C C 180.717 0.000 . 950 212 134 ALA CA C 55.289 0.000 . 951 212 134 ALA CB C 18.026 0.001 . 952 212 134 ALA N N 123.215 0.000 . 953 213 135 VAL H H 8.302 0.000 . 954 213 135 VAL HA H 3.755 0.000 . 955 213 135 VAL HB H 2.205 0.000 . 956 213 135 VAL HG1 H 0.847 0.001 . 957 213 135 VAL C C 178.113 0.000 . 958 213 135 VAL CA C 65.937 0.000 . 959 213 135 VAL CB C 31.543 0.000 . 960 213 135 VAL CG1 C 21.844 0.003 . 961 213 135 VAL N N 121.109 0.000 . 962 214 136 MET H H 8.374 0.000 . 963 214 136 MET HA H 4.050 0.000 . 964 214 136 MET HB2 H 2.017 0.000 . 965 214 136 MET HB3 H 2.072 0.000 . 966 214 136 MET HG2 H 2.682 0.000 . 967 214 136 MET HG3 H 2.539 0.000 . 968 214 136 MET HE H 1.892 0.000 . 969 214 136 MET C C 179.115 0.000 . 970 214 136 MET CA C 58.016 0.000 . 971 214 136 MET CB C 30.286 0.001 . 972 214 136 MET CG C 31.641 0.001 . 973 214 136 MET N N 117.106 0.000 . 974 215 137 ARG H H 8.214 0.000 . 975 215 137 ARG HA H 3.925 0.001 . 976 215 137 ARG HB2 H 1.749 0.001 . 977 215 137 ARG HB3 H 1.892 0.001 . 978 215 137 ARG HG2 H 1.433 0.000 . 979 215 137 ARG HG3 H 1.759 0.000 . 980 215 137 ARG HD2 H 3.187 0.001 . 981 215 137 ARG HD3 H 3.140 0.018 . 982 215 137 ARG C C 178.995 0.000 . 983 215 137 ARG CA C 59.685 0.000 . 984 215 137 ARG CB C 29.673 0.000 . 985 215 137 ARG CG C 27.910 0.000 . 986 215 137 ARG CD C 43.459 0.000 . 987 215 137 ARG N N 119.366 0.000 . 988 216 138 TYR H H 7.561 0.000 . 989 216 138 TYR HA H 4.113 0.000 . 990 216 138 TYR HB2 H 3.105 0.000 . 991 216 138 TYR HB3 H 2.913 0.000 . 992 216 138 TYR HD1 H 6.805 0.000 . 993 216 138 TYR HD2 H 6.805 0.000 . 994 216 138 TYR C C 179.316 0.000 . 995 216 138 TYR CA C 62.067 0.000 . 996 216 138 TYR CB C 38.004 0.000 . 997 216 138 TYR CD2 C 129.582 0.000 . 998 216 138 TYR N N 119.622 0.000 . 999 217 139 LEU H H 8.656 0.000 . 1000 217 139 LEU HA H 3.486 0.000 . 1001 217 139 LEU HB2 H 1.772 0.000 . 1002 217 139 LEU HB3 H 1.092 0.001 . 1003 217 139 LEU HD1 H 0.622 0.000 . 1004 217 139 LEU HD2 H 0.546 0.000 . 1005 217 139 LEU C C 179.705 0.000 . 1006 217 139 LEU CA C 57.590 0.000 . 1007 217 139 LEU CB C 40.983 0.000 . 1008 217 139 LEU CD1 C 22.699 0.000 . 1009 217 139 LEU CD2 C 22.868 0.000 . 1010 217 139 LEU N N 119.966 0.000 . 1011 218 140 GLN H H 7.808 0.000 . 1012 218 140 GLN HA H 3.985 0.000 . 1013 218 140 GLN HB2 H 2.089 0.000 . 1014 218 140 GLN HB3 H 2.432 0.008 . 1015 218 140 GLN HG2 H 2.438 0.001 . 1016 218 140 GLN HE21 H 7.348 0.000 . 1017 218 140 GLN HE22 H 6.766 0.000 . 1018 218 140 GLN C C 177.092 0.000 . 1019 218 140 GLN CA C 57.702 0.000 . 1020 218 140 GLN CB C 28.273 0.000 . 1021 218 140 GLN CG C 34.015 0.000 . 1022 218 140 GLN N N 117.026 0.000 . 1023 218 140 GLN NE2 N 111.381 0.000 . 1024 219 141 THR H H 7.553 0.001 . 1025 219 141 THR HA H 4.180 0.000 . 1026 219 141 THR HB H 4.186 0.000 . 1027 219 141 THR HG2 H 1.221 0.000 . 1028 219 141 THR C C 174.675 0.000 . 1029 219 141 THR CA C 62.634 0.000 . 1030 219 141 THR CB C 69.779 0.000 . 1031 219 141 THR CG2 C 21.017 0.000 . 1032 219 141 THR N N 109.130 0.003 . 1033 220 142 LEU H H 6.886 0.000 . 1034 220 142 LEU HA H 4.133 0.000 . 1035 220 142 LEU HB2 H 1.453 0.000 . 1036 220 142 LEU HB3 H 1.275 0.000 . 1037 220 142 LEU HG H 1.230 0.000 . 1038 220 142 LEU HD1 H 0.438 0.000 . 1039 220 142 LEU HD2 H 0.089 0.000 . 1040 220 142 LEU C C 176.562 0.000 . 1041 220 142 LEU CA C 54.529 0.000 . 1042 220 142 LEU CB C 41.418 0.000 . 1043 220 142 LEU CG C 25.996 0.000 . 1044 220 142 LEU CD1 C 21.384 0.000 . 1045 220 142 LEU CD2 C 25.573 0.000 . 1046 220 142 LEU N N 121.510 0.008 . 1047 221 143 SER H H 7.835 0.001 . 1048 221 143 SER C C 178.841 0.000 . 1049 221 143 SER CA C 60.014 0.000 . 1050 221 143 SER CB C 64.872 0.000 . 1051 221 143 SER N N 121.240 0.004 . stop_ save_