data_18308 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone amide assignments of HLA-DR1/CLIP complexes ; _BMRB_accession_number 18308 _BMRB_flat_file_name bmr18308.str _Entry_type original _Submission_date 2012-03-01 _Accession_date 2012-03-01 _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 Schlundt Andreas . . 2 Guenther Sebastian . . 3 Sticht Jana . . 4 Wieczorek Marek . . 5 Roske Yvette . . 6 Heinemann Udo . . 7 Freund Christian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 157 "15N chemical shifts" 157 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-09-13 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 18285 'HLA-DR1 CLIP102-120canonical' stop_ _Original_release_date 2012-03-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Peptide linkage to the alpha-subunit of MHCII creates a stably inverted antigen presentation complex ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22820093 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schlundt Andreas . . 2 Guenther Sebastian . . 3 Sticht Jana . . 4 Wieczorek Marek . . 5 Roske Yvette . . 6 Heinemann Udo . . 7 Freund Christian . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 423 _Journal_issue 3 _Journal_ISSN 1089-8638 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 294 _Page_last 302 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name HLA-DR1/CLIP106-120flipped _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HLA-DR1_alpha_subunit $HLA-DR1_alpha_subunit HLA-DR1_beta_subunit $HLA-DR1_beta_subunit CLIP106-120 $CLIP106-120flipped 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_HLA-DR1_alpha_subunit _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HLA-DR1_alpha_subunit _Molecular_mass . _Mol_thiol_state 'free and disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 193 _Mol_residue_sequence ; MIKEEHVIIQAEFYLNPDQS GEFMFDFDGDEIFHVDMAKK ETVWRLEEFGRFASFEAQGA LANIAVDKANLEIMTKRSNY TPITNVPPEVTVLTNSPVEL REPNVLICFIDKFTPPVVNV TWLRNGKPVTTGVSETVFLP REDHLFRKFHYLPFLPSTED VYDCRVEHWGLDEPLLKHWE FDAPSPLPETTEN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 ILE 3 2 LYS 4 3 GLU 5 4 GLU 6 5 HIS 7 6 VAL 8 7 ILE 9 8 ILE 10 9 GLN 11 10 ALA 12 11 GLU 13 12 PHE 14 13 TYR 15 14 LEU 16 15 ASN 17 16 PRO 18 17 ASP 19 18 GLN 20 19 SER 21 20 GLY 22 21 GLU 23 22 PHE 24 23 MET 25 24 PHE 26 25 ASP 27 26 PHE 28 27 ASP 29 28 GLY 30 29 ASP 31 30 GLU 32 31 ILE 33 32 PHE 34 33 HIS 35 34 VAL 36 35 ASP 37 36 MET 38 37 ALA 39 38 LYS 40 39 LYS 41 40 GLU 42 41 THR 43 42 VAL 44 43 TRP 45 44 ARG 46 45 LEU 47 46 GLU 48 47 GLU 49 48 PHE 50 49 GLY 51 50 ARG 52 51 PHE 53 52 ALA 54 53 SER 55 54 PHE 56 55 GLU 57 56 ALA 58 57 GLN 59 58 GLY 60 59 ALA 61 60 LEU 62 61 ALA 63 62 ASN 64 63 ILE 65 64 ALA 66 65 VAL 67 66 ASP 68 67 LYS 69 68 ALA 70 69 ASN 71 70 LEU 72 71 GLU 73 72 ILE 74 73 MET 75 74 THR 76 75 LYS 77 76 ARG 78 77 SER 79 78 ASN 80 79 TYR 81 80 THR 82 81 PRO 83 82 ILE 84 83 THR 85 84 ASN 86 85 VAL 87 86 PRO 88 87 PRO 89 88 GLU 90 89 VAL 91 90 THR 92 91 VAL 93 92 LEU 94 93 THR 95 94 ASN 96 95 SER 97 96 PRO 98 97 VAL 99 98 GLU 100 99 LEU 101 100 ARG 102 101 GLU 103 102 PRO 104 103 ASN 105 104 VAL 106 105 LEU 107 106 ILE 108 107 CYS 109 108 PHE 110 109 ILE 111 110 ASP 112 111 LYS 113 112 PHE 114 113 THR 115 114 PRO 116 115 PRO 117 116 VAL 118 117 VAL 119 118 ASN 120 119 VAL 121 120 THR 122 121 TRP 123 122 LEU 124 123 ARG 125 124 ASN 126 125 GLY 127 126 LYS 128 127 PRO 129 128 VAL 130 129 THR 131 130 THR 132 131 GLY 133 132 VAL 134 133 SER 135 134 GLU 136 135 THR 137 136 VAL 138 137 PHE 139 138 LEU 140 139 PRO 141 140 ARG 142 141 GLU 143 142 ASP 144 143 HIS 145 144 LEU 146 145 PHE 147 146 ARG 148 147 LYS 149 148 PHE 150 149 HIS 151 150 TYR 152 151 LEU 153 152 PRO 154 153 PHE 155 154 LEU 156 155 PRO 157 156 SER 158 157 THR 159 158 GLU 160 159 ASP 161 160 VAL 162 161 TYR 163 162 ASP 164 163 CYS 165 164 ARG 166 165 VAL 167 166 GLU 168 167 HIS 169 168 TRP 170 169 GLY 171 170 LEU 172 171 ASP 173 172 GLU 174 173 PRO 175 174 LEU 176 175 LEU 177 176 LYS 178 177 HIS 179 178 TRP 180 179 GLU 181 180 PHE 182 181 ASP 183 182 ALA 184 183 PRO 185 184 SER 186 185 PRO 187 186 LEU 188 187 PRO 189 188 GLU 190 189 THR 191 190 THR 192 191 GLU 193 192 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_HLA-DR1_beta_subunit _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HLA-DR1_beta_subunit _Molecular_mass . _Mol_thiol_state 'free and disulfide bound' _Details . _Residue_count 199 _Mol_residue_sequence ; MGDTRPRFLWQLKFECHFFN GTERVRLLERCIYNQEESVR FDSDVGEYRAVTELGRPDAE YWNSQKDLLEQRRAAVDTYC RHNYGVGESFTVQRRVEPKV TVYPSKTQPLQHHNLLVCSV SGFYPGSIEVRWFRNGQEEK AGVVSTGLIQNGDWTFQTLV MLETVPRSGEVYTCQVEHPS VTSPLTVEWRARSESAQSK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 GLY 3 2 ASP 4 3 THR 5 4 ARG 6 5 PRO 7 6 ARG 8 7 PHE 9 8 LEU 10 9 TRP 11 10 GLN 12 11 LEU 13 12 LYS 14 13 PHE 15 14 GLU 16 15 CYS 17 16 HIS 18 17 PHE 19 18 PHE 20 19 ASN 21 20 GLY 22 21 THR 23 22 GLU 24 23 ARG 25 24 VAL 26 25 ARG 27 26 LEU 28 27 LEU 29 28 GLU 30 29 ARG 31 30 CYS 32 31 ILE 33 32 TYR 34 33 ASN 35 34 GLN 36 35 GLU 37 36 GLU 38 37 SER 39 38 VAL 40 39 ARG 41 40 PHE 42 41 ASP 43 42 SER 44 43 ASP 45 44 VAL 46 45 GLY 47 46 GLU 48 47 TYR 49 48 ARG 50 49 ALA 51 50 VAL 52 51 THR 53 52 GLU 54 53 LEU 55 54 GLY 56 55 ARG 57 56 PRO 58 57 ASP 59 58 ALA 60 59 GLU 61 60 TYR 62 61 TRP 63 62 ASN 64 63 SER 65 64 GLN 66 65 LYS 67 66 ASP 68 67 LEU 69 68 LEU 70 69 GLU 71 70 GLN 72 71 ARG 73 72 ARG 74 73 ALA 75 74 ALA 76 75 VAL 77 76 ASP 78 77 THR 79 78 TYR 80 79 CYS 81 80 ARG 82 81 HIS 83 82 ASN 84 83 TYR 85 84 GLY 86 85 VAL 87 86 GLY 88 87 GLU 89 88 SER 90 89 PHE 91 90 THR 92 91 VAL 93 92 GLN 94 93 ARG 95 94 ARG 96 95 VAL 97 96 GLU 98 97 PRO 99 98 LYS 100 99 VAL 101 100 THR 102 101 VAL 103 102 TYR 104 103 PRO 105 104 SER 106 105 LYS 107 106 THR 108 107 GLN 109 108 PRO 110 109 LEU 111 110 GLN 112 111 HIS 113 112 HIS 114 113 ASN 115 114 LEU 116 115 LEU 117 116 VAL 118 117 CYS 119 118 SER 120 119 VAL 121 120 SER 122 121 GLY 123 122 PHE 124 123 TYR 125 124 PRO 126 125 GLY 127 126 SER 128 127 ILE 129 128 GLU 130 129 VAL 131 130 ARG 132 131 TRP 133 132 PHE 134 133 ARG 135 134 ASN 136 135 GLY 137 136 GLN 138 137 GLU 139 138 GLU 140 139 LYS 141 140 ALA 142 141 GLY 143 142 VAL 144 143 VAL 145 144 SER 146 145 THR 147 146 GLY 148 147 LEU 149 148 ILE 150 149 GLN 151 150 ASN 152 151 GLY 153 152 ASP 154 153 TRP 155 154 THR 156 155 PHE 157 156 GLN 158 157 THR 159 158 LEU 160 159 VAL 161 160 MET 162 161 LEU 163 162 GLU 164 163 THR 165 164 VAL 166 165 PRO 167 166 ARG 168 167 SER 169 168 GLY 170 169 GLU 171 170 VAL 172 171 TYR 173 172 THR 174 173 CYS 175 174 GLN 176 175 VAL 177 176 GLU 178 177 HIS 179 178 PRO 180 179 SER 181 180 VAL 182 181 THR 183 182 SER 184 183 PRO 185 184 LEU 186 185 THR 187 186 VAL 188 187 GLU 189 188 TRP 190 189 ARG 191 190 ALA 192 191 ARG 193 192 SER 194 193 GLU 195 194 SER 196 195 ALA 197 196 GLN 198 197 SER 199 198 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_CLIP106-120flipped _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CLIP106-120flipped _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 15 _Mol_residue_sequence ; KMRMATPLLMQALPM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 106 LYS 2 107 MET 3 108 ARG 4 109 MET 5 110 ALA 6 111 THR 7 112 PRO 8 113 LEU 9 114 LEU 10 115 MET 11 116 GLN 12 117 ALA 13 118 LEU 14 119 PRO 15 120 MET 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 $HLA-DR1_alpha_subunit Human 9606 Eukaryota Metazoa Homo sapiens $HLA-DR1_beta_subunit 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 $HLA-DR1_alpha_subunit 'recombinant technology' . Escherichia coli . 'pET system' $HLA-DR1_beta_subunit 'recombinant technology' . Escherichia coli . 'pET system' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_DRbeta_CLIP106-120 _Saveframe_category sample _Sample_type solution _Details 'co-refolded peptide and protein, incubated one week at 37 C for full flipping of peptide' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HLA-DR1_alpha_subunit 280-360 uM 'natural abundance' $HLA-DR1_beta_subunit 280-360 uM '[U-13C; U-15N; U-2H]' $CLIP106-120flipped 280-360 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details cryoprobe save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 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_DRbeta_CLIP106-120 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $Sample_DRbeta_CLIP106-120 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'in phosphate buffered saline' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 5.8 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_N_H _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 H 1 'methyl protons' ppm 0 na direct . . . 1.0 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_DRbeta_CLIP106flipped _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' stop_ loop_ _Sample_label $Sample_DRbeta_CLIP106-120 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_N_H _Mol_system_component_name HLA-DR1_beta_subunit _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 6 7 ARG H H 8.046 0.003 1 2 6 7 ARG N N 122.350 0.022 1 3 7 8 PHE H H 8.517 0.002 1 4 7 8 PHE N N 116.000 0.032 1 5 8 9 LEU H H 8.751 0.004 1 6 8 9 LEU N N 125.758 0.029 1 7 9 10 TRP H H 9.292 0.001 1 8 9 10 TRP N N 127.660 0.031 1 9 11 12 LEU H H 8.500 0.001 1 10 11 12 LEU N N 123.593 0.001 1 11 12 13 LYS H H 8.465 0.002 1 12 12 13 LYS N N 121.721 0.080 1 13 13 14 PHE H H 9.346 0.002 1 14 13 14 PHE N N 120.287 0.022 1 15 14 15 GLU H H 10.135 0.004 1 16 14 15 GLU N N 120.694 0.012 1 17 15 16 CYS H H 9.580 0.012 1 18 15 16 CYS N N 123.931 0.110 1 19 16 17 HIS H H 9.580 0.002 1 20 16 17 HIS N N 122.919 0.039 1 21 17 18 PHE H H 9.155 0.002 1 22 17 18 PHE N N 121.285 0.001 1 23 18 19 PHE H H 9.056 0.004 1 24 18 19 PHE N N 123.158 0.035 1 25 19 20 ASN H H 8.641 0.002 1 26 19 20 ASN N N 120.429 0.040 1 27 20 21 GLY H H 8.777 0.003 1 28 20 21 GLY N N 110.674 0.037 1 29 21 22 THR H H 8.363 0.002 1 30 21 22 THR N N 112.276 0.012 1 31 22 23 GLU H H 7.916 0.005 1 32 22 23 GLU N N 123.921 0.024 1 33 23 24 ARG H H 7.815 0.001 1 34 23 24 ARG N N 116.782 0.061 1 35 24 25 VAL H H 8.241 0.002 1 36 24 25 VAL N N 124.041 0.135 1 37 25 26 ARG H H 8.917 0.001 1 38 25 26 ARG N N 128.096 0.096 1 39 26 27 LEU H H 9.264 0.002 1 40 26 27 LEU N N 130.368 0.029 1 41 27 28 LEU H H 9.551 0.008 1 42 27 28 LEU N N 126.168 0.081 1 43 28 29 GLU H H 9.469 0.012 1 44 28 29 GLU N N 127.098 0.037 1 45 29 30 ARG H H 9.536 0.002 1 46 29 30 ARG N N 124.306 0.026 1 47 30 31 CYS H H 8.171 0.002 1 48 30 31 CYS N N 120.788 0.045 1 49 31 32 ILE H H 8.438 0.007 1 50 31 32 ILE N N 123.613 0.087 1 51 32 33 TYR H H 8.400 0.004 1 52 32 33 TYR N N 129.220 0.043 1 53 33 34 ASN H H 7.915 0.005 1 54 33 34 ASN N N 120.110 0.051 1 55 34 35 GLN H H 7.869 0.003 1 56 34 35 GLN N N 124.638 0.059 1 57 35 36 GLU H H 8.142 0.001 1 58 35 36 GLU N N 124.186 0.054 1 59 36 37 GLU H H 8.688 0.001 1 60 36 37 GLU N N 129.911 0.048 1 61 37 38 SER H H 9.364 0.004 1 62 37 38 SER N N 121.111 0.038 1 63 39 40 ARG H H 8.663 0.016 1 64 39 40 ARG N N 121.599 0.010 1 65 40 41 PHE H H 9.914 0.003 1 66 40 41 PHE N N 126.966 0.031 1 67 41 42 ASP H H 6.393 0.011 1 68 41 42 ASP N N 126.781 0.027 1 69 43 44 ASP H H 8.775 0.013 1 70 43 44 ASP N N 122.858 0.123 1 71 44 45 VAL H H 7.349 0.001 1 72 44 45 VAL N N 117.751 0.087 1 73 45 46 GLY H H 8.320 0.005 1 74 45 46 GLY N N 103.998 0.034 1 75 46 47 GLU H H 6.973 0.001 1 76 46 47 GLU N N 113.811 0.050 1 77 47 48 TYR H H 10.470 0.005 1 78 47 48 TYR N N 119.933 0.093 1 79 48 49 ARG H H 9.178 0.002 1 80 48 49 ARG N N 119.543 0.047 1 81 49 50 ALA H H 9.129 0.002 1 82 49 50 ALA N N 125.894 0.010 1 83 50 51 VAL H H 8.613 0.018 1 84 50 51 VAL N N 126.579 0.165 1 85 51 52 THR H H 7.729 0.007 1 86 51 52 THR N N 108.364 0.049 1 87 52 53 GLU H H 8.828 0.002 1 88 52 53 GLU N N 119.706 0.074 1 89 53 54 LEU H H 7.900 0.021 1 90 53 54 LEU N N 118.785 0.160 1 91 54 55 GLY H H 7.643 . . 92 54 55 GLY N N 100.906 . . 93 55 56 ARG H H 7.584 0.012 1 94 55 56 ARG N N 121.589 0.126 1 95 57 58 ASP H H 6.681 . . 96 57 58 ASP N N 116.227 0.058 1 97 58 59 ALA H H 7.580 0.008 1 98 58 59 ALA N N 118.416 0.063 1 99 61 62 TRP H H 9.026 0.008 1 100 61 62 TRP N N 123.509 0.045 1 101 62 63 ASN H H 8.286 0.001 1 102 62 63 ASN N N 113.370 0.060 1 103 63 64 SER H H 7.751 0.005 1 104 63 64 SER N N 113.820 0.060 1 105 64 65 GLN H H 7.748 0.001 1 106 64 65 GLN N N 123.624 0.110 1 107 65 66 LYS H H 8.225 0.003 1 108 65 66 LYS N N 123.677 0.038 1 109 66 67 ASP H H 8.942 . . 110 66 67 ASP N N 116.644 . . 111 67 68 LEU H H 7.316 0.027 1 112 67 68 LEU N N 122.488 0.200 1 113 72 73 ARG H H 8.446 0.017 1 114 72 73 ARG N N 117.298 0.205 1 115 73 74 ALA H H 7.751 0.003 1 116 73 74 ALA N N 119.434 0.033 1 117 74 75 ALA H H 7.734 0.010 1 118 74 75 ALA N N 121.989 0.096 1 119 75 76 VAL H H 7.919 0.008 1 120 75 76 VAL N N 117.272 0.088 1 121 76 77 ASP H H 7.831 0.009 1 122 76 77 ASP N N 118.343 0.009 1 123 77 78 THR H H 8.515 0.010 1 124 77 78 THR N N 110.024 0.015 1 125 78 79 TYR H H 8.292 0.004 1 126 78 79 TYR N N 120.365 0.165 1 127 81 82 HIS H H 6.687 0.006 1 128 81 82 HIS N N 116.494 0.006 1 129 84 85 GLY H H 7.783 0.032 1 130 84 85 GLY N N 103.297 0.101 1 131 85 86 VAL H H 7.579 0.002 1 132 85 86 VAL N N 119.863 0.166 1 133 86 87 GLY H H 7.667 . . 134 86 87 GLY N N 101.775 . . 135 87 88 GLU H H 7.569 0.003 1 136 87 88 GLU N N 124.472 0.021 1 137 88 89 SER H H 8.313 0.004 1 138 88 89 SER N N 110.425 0.018 1 139 89 90 PHE H H 6.598 0.002 1 140 89 90 PHE N N 112.519 0.084 1 141 90 91 THR H H 6.445 0.006 1 142 90 91 THR N N 108.966 0.026 1 143 92 93 GLN H H 7.313 0.020 1 144 92 93 GLN N N 111.539 0.122 1 145 93 94 ARG H H 7.206 0.004 1 146 93 94 ARG N N 121.196 0.008 1 147 94 95 ARG H H 8.639 0.002 1 148 94 95 ARG N N 127.753 0.080 1 149 95 96 VAL H H 9.601 0.007 1 150 95 96 VAL N N 125.080 0.004 1 151 96 97 GLU H H 8.739 . . 152 96 97 GLU N N 127.630 0.011 1 153 98 99 LYS H H 8.897 0.003 1 154 98 99 LYS N N 120.588 0.061 1 155 99 100 VAL H H 8.706 0.004 1 156 99 100 VAL N N 126.501 0.043 1 157 100 101 THR H H 9.029 0.001 1 158 100 101 THR N N 121.541 0.065 1 159 101 102 VAL H H 8.494 0.002 1 160 101 102 VAL N N 123.810 0.030 1 161 116 117 VAL H H 8.647 0.007 1 162 116 117 VAL N N 122.308 0.121 1 163 117 118 CYS H H 8.852 0.001 1 164 117 118 CYS N N 126.214 0.058 1 165 118 119 SER H H 9.291 . . 166 118 119 SER N N 121.590 0.039 1 167 119 120 VAL H H 8.772 0.002 1 168 119 120 VAL N N 129.683 0.012 1 169 120 121 SER H H 9.524 0.002 1 170 120 121 SER N N 119.982 0.034 1 171 121 122 GLY H H 8.288 0.003 1 172 121 122 GLY N N 110.319 0.027 1 173 122 123 PHE H H 7.437 0.004 1 174 122 123 PHE N N 110.334 0.006 1 175 123 124 TYR H H 8.822 0.005 1 176 123 124 TYR N N 118.665 0.030 1 177 125 126 GLY H H 8.825 0.006 1 178 125 126 GLY N N 109.129 0.073 1 179 126 127 SER H H 7.114 0.001 1 180 126 127 SER N N 114.838 0.022 1 181 127 128 ILE H H 8.083 0.001 1 182 127 128 ILE N N 122.863 0.035 1 183 128 129 GLU H H 8.144 0.006 1 184 128 129 GLU N N 124.147 0.010 1 185 129 130 VAL H H 8.526 0.005 1 186 129 130 VAL N N 125.782 0.015 1 187 130 131 ARG H H 9.139 0.004 1 188 130 131 ARG N N 125.848 0.012 1 189 131 132 TRP H H 8.871 0.005 1 190 131 132 TRP N N 120.272 0.045 1 191 132 133 PHE H H 9.733 . . 192 132 133 PHE N N 117.825 0.021 1 193 133 134 ARG H H 9.177 0.002 1 194 133 134 ARG N N 121.599 0.059 1 195 134 135 ASN H H 9.764 0.003 1 196 134 135 ASN N N 127.464 0.069 1 197 135 136 GLY H H 8.604 0.002 1 198 135 136 GLY N N 101.958 0.029 1 199 136 137 GLN H H 8.056 0.002 1 200 136 137 GLN N N 120.331 0.051 1 201 137 138 GLU H H 9.168 0.004 1 202 137 138 GLU N N 128.345 0.024 1 203 138 139 GLU H H 8.796 0.003 1 204 138 139 GLU N N 128.572 0.058 1 205 139 140 LYS H H 8.418 0.001 1 206 139 140 LYS N N 121.651 0.049 1 207 140 141 ALA H H 8.506 0.001 1 208 140 141 ALA N N 124.375 0.042 1 209 141 142 GLY H H 8.662 0.002 1 210 141 142 GLY N N 108.043 0.010 1 211 142 143 VAL H H 7.268 0.004 1 212 142 143 VAL N N 119.096 0.057 1 213 143 144 VAL H H 8.962 0.003 1 214 143 144 VAL N N 127.053 0.008 1 215 144 145 SER H H 8.837 0.002 1 216 144 145 SER N N 118.807 0.043 1 217 145 146 THR H H 8.596 0.003 1 218 145 146 THR N N 114.400 0.084 1 219 146 147 GLY H H 8.621 0.001 1 220 146 147 GLY N N 108.250 0.091 1 221 147 148 LEU H H 8.866 0.001 1 222 147 148 LEU N N 124.119 0.029 1 223 148 149 ILE H H 9.056 0.003 1 224 148 149 ILE N N 127.162 0.013 1 225 149 150 GLN H H 8.298 . . 226 149 150 GLN N N 127.049 0.052 1 227 150 151 ASN H H 7.720 0.001 1 228 150 151 ASN N N 119.972 0.029 1 229 151 152 GLY H H 8.577 0.017 1 230 151 152 GLY N N 109.505 0.059 1 231 152 153 ASP H H 8.009 0.001 1 232 152 153 ASP N N 123.237 0.074 1 233 153 154 TRP H H 7.800 0.016 1 234 153 154 TRP N N 111.954 0.163 1 235 154 155 THR H H 7.550 0.001 1 236 154 155 THR N N 107.119 0.042 1 237 155 156 PHE H H 8.436 0.002 1 238 155 156 PHE N N 118.834 0.063 1 239 156 157 GLN H H 8.898 0.001 1 240 156 157 GLN N N 110.199 0.057 1 241 157 158 THR H H 9.498 0.003 1 242 157 158 THR N N 113.724 . . 243 158 159 LEU H H 8.275 0.005 1 244 158 159 LEU N N 126.632 0.050 1 245 159 160 VAL H H 8.935 0.001 1 246 159 160 VAL N N 122.879 0.062 1 247 160 161 MET H H 9.833 . . 248 160 161 MET N N 129.910 0.028 1 249 161 162 LEU H H 8.801 0.003 1 250 161 162 LEU N N 122.688 0.037 1 251 162 163 GLU H H 8.648 0.002 1 252 162 163 GLU N N 127.759 0.089 1 253 166 167 ARG H H 8.723 0.002 1 254 166 167 ARG N N 122.369 0.023 1 255 167 168 SER H H 8.574 0.006 1 256 167 168 SER N N 116.316 0.061 1 257 168 169 GLY H H 8.664 0.007 1 258 168 169 GLY N N 113.332 0.015 1 259 169 170 GLU H H 7.702 0.001 1 260 169 170 GLU N N 118.861 0.030 1 261 170 171 VAL H H 8.191 0.003 1 262 170 171 VAL N N 120.750 0.041 1 263 171 172 TYR H H 9.542 0.005 1 264 171 172 TYR N N 129.588 0.010 1 265 172 173 THR H H 9.610 0.003 1 266 172 173 THR N N 116.850 0.019 1 267 173 174 CYS H H 9.006 0.003 1 268 173 174 CYS N N 126.567 0.030 1 269 174 175 GLN H H 9.320 0.002 1 270 174 175 GLN N N 128.058 0.047 1 271 175 176 VAL H H 9.342 0.001 1 272 175 176 VAL N N 127.372 0.040 1 273 176 177 GLU H H 8.861 0.002 1 274 176 177 GLU N N 125.655 0.007 1 275 177 178 HIS H H 8.141 . . 276 177 178 HIS N N 123.957 . . 277 179 180 SER H H 8.262 0.008 1 278 179 180 SER N N 112.785 0.057 1 279 180 181 VAL H H 8.061 0.002 1 280 180 181 VAL N N 116.849 0.019 1 281 181 182 THR H H 8.606 0.001 1 282 181 182 THR N N 113.704 0.049 1 283 182 183 SER H H 7.660 0.002 1 284 182 183 SER N N 116.884 0.017 1 285 184 185 LEU H H 8.861 0.001 1 286 184 185 LEU N N 124.676 0.047 1 287 185 186 THR H H 8.393 0.001 1 288 185 186 THR N N 113.574 0.029 1 289 186 187 VAL H H 8.574 0.003 1 290 186 187 VAL N N 123.248 0.037 1 291 187 188 GLU H H 8.626 0.002 1 292 187 188 GLU N N 125.507 0.013 1 293 188 189 TRP H H 9.870 0.004 1 294 188 189 TRP N N 125.624 0.059 1 295 189 190 ARG H H 7.575 0.003 1 296 189 190 ARG N N 125.637 0.032 1 297 190 191 ALA H H 8.332 . . 298 190 191 ALA N N 125.161 0.041 1 299 191 192 ARG H H 8.274 0.001 1 300 191 192 ARG N N 121.539 0.043 1 301 192 193 SER H H 8.417 0.012 1 302 192 193 SER N N 117.170 0.019 1 303 193 194 GLU H H 8.646 0.001 1 304 193 194 GLU N N 123.008 0.021 1 305 194 195 SER H H 8.358 0.002 1 306 194 195 SER N N 116.334 0.022 1 307 195 196 ALA H H 8.344 0.001 1 308 195 196 ALA N N 125.702 0.043 1 309 196 197 GLN H H 8.302 0.001 1 310 196 197 GLN N N 118.933 0.005 1 311 197 198 SER H H 8.310 0.005 1 312 197 198 SER N N 117.524 0.057 1 313 198 199 LYS H H 7.977 0.001 1 314 198 199 LYS N N 128.003 0.021 1 stop_ save_