data_34338 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of outer membrane protein AlkL ; _BMRB_accession_number 34338 _BMRB_flat_file_name bmr34338.str _Entry_type original _Submission_date 2018-12-19 _Accession_date 2018-12-19 _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 Schubeis T. . . 2 Andreas L. B. . 3 Pintacuda G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 127 "13C chemical shifts" 360 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-16 update BMRB 'update entry citation' 2020-01-13 original author 'original release' stop_ _Original_release_date 2020-01-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A beta-barrel for oil transport through lipid membranes: Dynamic NMR structures of AlkL ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32817429 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schubeis Tobias . . 2 'Le Marchand' Tanguy . . 3 Daday Csaba . . 4 Kopec Wojciech . . 5 'Tekwani Movellan' Kumar . . 6 Stanek Jan . . 7 Schwarzer Tom S. . 8 Castiglione Kathrin . . 9 'de Groot' Bert L. . 10 Pintacuda Guido . . 11 Andreas Loren B. . 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 117 _Journal_issue 35 _Journal_ISSN 1091-6490 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 21014 _Page_last 21021 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Outer membrane protein AlkL' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 24087.912 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 219 _Mol_residue_sequence ; MNENYPAKSAGYNQGDWVAS FNFSKVYVGEELGDLNVGGG ALPNADVSIGNDTTLTFDIA YFVSSNIAVDFFVGVPARAK FQGEKSISSLGRVSEVDYGP AILSLQYHYDSFERLYPYVG VGVGRVLFFDKTDGALSSFD IKDKWAPAFQVGLRYDLGNS WMLNSDVRYIPFKTDVTGTL GPVPVSTKIEVDPFILSLGA SYVFKLAAALEHHHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 GLU 4 ASN 5 TYR 6 PRO 7 ALA 8 LYS 9 SER 10 ALA 11 GLY 12 TYR 13 ASN 14 GLN 15 GLY 16 ASP 17 TRP 18 VAL 19 ALA 20 SER 21 PHE 22 ASN 23 PHE 24 SER 25 LYS 26 VAL 27 TYR 28 VAL 29 GLY 30 GLU 31 GLU 32 LEU 33 GLY 34 ASP 35 LEU 36 ASN 37 VAL 38 GLY 39 GLY 40 GLY 41 ALA 42 LEU 43 PRO 44 ASN 45 ALA 46 ASP 47 VAL 48 SER 49 ILE 50 GLY 51 ASN 52 ASP 53 THR 54 THR 55 LEU 56 THR 57 PHE 58 ASP 59 ILE 60 ALA 61 TYR 62 PHE 63 VAL 64 SER 65 SER 66 ASN 67 ILE 68 ALA 69 VAL 70 ASP 71 PHE 72 PHE 73 VAL 74 GLY 75 VAL 76 PRO 77 ALA 78 ARG 79 ALA 80 LYS 81 PHE 82 GLN 83 GLY 84 GLU 85 LYS 86 SER 87 ILE 88 SER 89 SER 90 LEU 91 GLY 92 ARG 93 VAL 94 SER 95 GLU 96 VAL 97 ASP 98 TYR 99 GLY 100 PRO 101 ALA 102 ILE 103 LEU 104 SER 105 LEU 106 GLN 107 TYR 108 HIS 109 TYR 110 ASP 111 SER 112 PHE 113 GLU 114 ARG 115 LEU 116 TYR 117 PRO 118 TYR 119 VAL 120 GLY 121 VAL 122 GLY 123 VAL 124 GLY 125 ARG 126 VAL 127 LEU 128 PHE 129 PHE 130 ASP 131 LYS 132 THR 133 ASP 134 GLY 135 ALA 136 LEU 137 SER 138 SER 139 PHE 140 ASP 141 ILE 142 LYS 143 ASP 144 LYS 145 TRP 146 ALA 147 PRO 148 ALA 149 PHE 150 GLN 151 VAL 152 GLY 153 LEU 154 ARG 155 TYR 156 ASP 157 LEU 158 GLY 159 ASN 160 SER 161 TRP 162 MET 163 LEU 164 ASN 165 SER 166 ASP 167 VAL 168 ARG 169 TYR 170 ILE 171 PRO 172 PHE 173 LYS 174 THR 175 ASP 176 VAL 177 THR 178 GLY 179 THR 180 LEU 181 GLY 182 PRO 183 VAL 184 PRO 185 VAL 186 SER 187 THR 188 LYS 189 ILE 190 GLU 191 VAL 192 ASP 193 PRO 194 PHE 195 ILE 196 LEU 197 SER 198 LEU 199 GLY 200 ALA 201 SER 202 TYR 203 VAL 204 PHE 205 LYS 206 LEU 207 ALA 208 ALA 209 ALA 210 LEU 211 GLU 212 HIS 213 HIS 214 HIS 215 HIS 216 HIS 217 HIS 218 HIS 219 HIS 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 _Gene_mnemonic $entity_1 'Pseudomonas oleovorans' 301 Bacteria . Pseudomonas oleovorans alkL 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_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details '333 uM [U-13C; U-15N; U-2H] Outer membrane protein AlkL, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 333 uM '[U-13C; U-15N; U-2H]' 'Sodium Phosphate' 20 mM 'natural abundance' glutamate 10 mM 'natural abundance' arginine 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 1000 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_TROSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY TROSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_TROSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY TROSY' _Sample_label $sample_1 save_ save_3D_1H-15N_HSQC_NOESY_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N HSQC NOESY HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_TROSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _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' 20 . mM pH 7 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 external indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 external indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(CA)CO' '3D 1H-15N NOESY TROSY' '3D 1H-15N HSQC NOESY HSQC' '2D 1H-15N TROSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 9 9 SER CA C 57.791 0.04 1 2 9 9 SER CB C 63.316 0.04 1 3 10 10 ALA H H 8.107 0.01 1 4 10 10 ALA C C 177.375 0.04 1 5 10 10 ALA CA C 51.779 0.04 1 6 10 10 ALA CB C 19.380 0.04 1 7 10 10 ALA N N 126.622 0.15 1 8 11 11 GLY H H 7.953 0.01 1 9 11 11 GLY C C 172.853 0.04 1 10 11 11 GLY CA C 44.502 0.04 1 11 11 11 GLY N N 108.722 0.15 1 12 12 12 TYR H H 7.642 0.01 1 13 12 12 TYR C C 174.887 0.04 1 14 12 12 TYR CA C 55.664 0.04 1 15 12 12 TYR CB C 38.712 0.04 1 16 12 12 TYR N N 121.117 0.15 1 17 13 13 ASN H H 8.539 0.01 1 18 13 13 ASN C C 173.156 0.04 1 19 13 13 ASN CA C 51.081 0.04 1 20 13 13 ASN CB C 42.059 0.04 1 21 13 13 ASN N N 119.653 0.15 1 22 14 14 GLN H H 8.190 0.01 1 23 14 14 GLN C C 176.390 0.04 1 24 14 14 GLN CA C 56.975 0.04 1 25 14 14 GLN CB C 27.400 0.04 1 26 14 14 GLN N N 119.800 0.15 1 27 15 15 GLY H H 8.895 0.01 1 28 15 15 GLY C C 173.561 0.04 1 29 15 15 GLY CA C 44.131 0.04 1 30 15 15 GLY N N 117.118 0.15 1 31 16 16 ASP H H 7.710 0.01 1 32 16 16 ASP C C 174.861 0.04 1 33 16 16 ASP CA C 55.074 0.04 1 34 16 16 ASP CB C 40.457 0.04 1 35 16 16 ASP N N 121.814 0.15 1 36 17 17 TRP H H 8.323 0.01 1 37 17 17 TRP C C 176.309 0.04 1 38 17 17 TRP CA C 55.112 0.04 1 39 17 17 TRP N N 118.722 0.15 1 40 18 18 VAL H H 9.343 0.01 1 41 18 18 VAL C C 176.603 0.04 1 42 18 18 VAL CA C 60.343 0.04 1 43 18 18 VAL CB C 33.988 0.04 1 44 18 18 VAL N N 119.218 0.15 1 45 19 19 ALA H H 9.348 0.01 1 46 19 19 ALA C C 174.752 0.04 1 47 19 19 ALA CA C 50.081 0.04 1 48 19 19 ALA CB C 20.976 0.04 1 49 19 19 ALA N N 134.638 0.15 1 50 20 20 SER H H 8.725 0.01 1 51 20 20 SER C C 171.500 0.04 1 52 20 20 SER CA C 57.161 0.04 1 53 20 20 SER CB C 64.468 0.04 1 54 20 20 SER N N 118.093 0.15 1 55 21 21 PHE H H 8.844 0.01 1 56 21 21 PHE C C 173.576 0.04 1 57 21 21 PHE CA C 55.428 0.04 1 58 21 21 PHE CB C 41.825 0.04 1 59 21 21 PHE N N 123.338 0.15 1 60 22 22 ASN H H 8.592 0.01 1 61 22 22 ASN C C 173.884 0.04 1 62 22 22 ASN CA C 51.954 0.04 1 63 22 22 ASN CB C 43.544 0.04 1 64 22 22 ASN N N 118.806 0.15 1 65 23 23 PHE H H 9.302 0.01 1 66 23 23 PHE C C 176.353 0.04 1 67 23 23 PHE CA C 57.601 0.04 1 68 23 23 PHE CB C 39.290 0.04 1 69 23 23 PHE N N 120.039 0.15 1 70 24 24 SER H H 8.956 0.01 1 71 24 24 SER C C 172.744 0.04 1 72 24 24 SER CA C 57.618 0.04 1 73 24 24 SER CB C 64.094 0.04 1 74 24 24 SER N N 119.372 0.15 1 75 25 25 LYS H H 9.190 0.01 1 76 25 25 LYS C C 174.485 0.04 1 77 25 25 LYS CA C 54.269 0.04 1 78 25 25 LYS CB C 36.075 0.04 1 79 25 25 LYS N N 125.509 0.15 1 80 26 26 VAL H H 8.518 0.01 1 81 26 26 VAL C C 174.728 0.04 1 82 26 26 VAL CA C 60.868 0.04 1 83 26 26 VAL CB C 31.997 0.04 1 84 26 26 VAL N N 125.435 0.15 1 85 27 27 TYR H H 9.406 0.01 1 86 27 27 TYR C C 174.949 0.04 1 87 27 27 TYR CA C 57.010 0.04 1 88 27 27 TYR CB C 41.010 0.04 1 89 27 27 TYR N N 128.463 0.15 1 90 28 28 VAL H H 8.570 0.01 1 91 28 28 VAL C C 176.368 0.04 1 92 28 28 VAL CA C 60.358 0.04 1 93 28 28 VAL CB C 32.946 0.04 1 94 28 28 VAL N N 120.061 0.15 1 95 29 29 GLY H H 8.308 0.01 1 96 29 29 GLY C C 174.563 0.04 1 97 29 29 GLY CA C 46.078 0.04 1 98 29 29 GLY N N 112.244 0.15 1 99 30 30 GLU H H 8.476 0.01 1 100 30 30 GLU C C 176.983 0.04 1 101 30 30 GLU CA C 56.855 0.04 1 102 30 30 GLU CB C 29.710 0.04 1 103 30 30 GLU N N 121.167 0.15 1 104 31 31 GLU H H 8.410 0.01 1 105 31 31 GLU C C 177.090 0.04 1 106 31 31 GLU CA C 56.684 0.04 1 107 31 31 GLU CB C 29.430 0.04 1 108 31 31 GLU N N 121.273 0.15 1 109 32 32 LEU H H 8.028 0.01 1 110 32 32 LEU C C 177.797 0.04 1 111 32 32 LEU CA C 55.310 0.04 1 112 32 32 LEU CB C 41.194 0.04 1 113 32 32 LEU N N 122.287 0.15 1 114 33 33 GLY H H 8.059 0.01 1 115 33 33 GLY C C 174.110 0.04 1 116 33 33 GLY CA C 45.368 0.04 1 117 33 33 GLY N N 108.034 0.15 1 118 34 34 ASP H H 8.008 0.01 1 119 34 34 ASP C C 176.556 0.04 1 120 34 34 ASP CA C 54.102 0.04 1 121 34 34 ASP CB C 40.633 0.04 1 122 34 34 ASP N N 120.916 0.15 1 123 35 35 LEU H H 7.959 0.01 1 124 35 35 LEU C C 177.065 0.04 1 125 35 35 LEU CA C 55.344 0.04 1 126 35 35 LEU CB C 41.201 0.04 1 127 35 35 LEU N N 122.219 0.15 1 128 36 36 ASN H H 8.265 0.01 1 129 36 36 ASN C C 175.441 0.04 1 130 36 36 ASN CA C 52.979 0.04 1 131 36 36 ASN CB C 38.381 0.04 1 132 36 36 ASN N N 119.347 0.15 1 133 37 37 VAL H H 7.938 0.01 1 134 37 37 VAL C C 176.656 0.04 1 135 37 37 VAL CA C 62.218 0.04 1 136 37 37 VAL CB C 31.506 0.04 1 137 37 37 VAL N N 119.961 0.15 1 138 38 38 GLY H H 8.356 0.01 1 139 38 38 GLY CA C 45.080 0.04 1 140 38 38 GLY N N 111.899 0.15 1 141 39 39 GLY H H 8.148 0.01 1 142 39 39 GLY CA C 45.117 0.04 1 143 39 39 GLY N N 109.262 0.15 1 144 40 40 GLY H H 8.178 0.01 1 145 40 40 GLY CA C 44.789 0.04 1 146 40 40 GLY N N 109.360 0.15 1 147 41 41 ALA H H 7.989 0.01 1 148 41 41 ALA C C 177.254 0.04 1 149 41 41 ALA CA C 51.819 0.04 1 150 41 41 ALA CB C 18.712 0.04 1 151 41 41 ALA N N 123.965 0.15 1 152 42 42 LEU H H 7.647 0.01 1 153 42 42 LEU CA C 56.311 0.04 1 154 42 42 LEU CB C 42.487 0.04 1 155 42 42 LEU N N 127.872 0.15 1 156 43 43 PRO C C 176.575 0.04 1 157 43 43 PRO CA C 62.942 0.04 1 158 44 44 ASN H H 8.281 0.01 1 159 44 44 ASN C C 174.837 0.04 1 160 44 44 ASN CA C 52.942 0.04 1 161 44 44 ASN N N 118.494 0.15 1 162 45 45 ALA H H 8.073 0.01 1 163 45 45 ALA C C 177.235 0.04 1 164 45 45 ALA CA C 52.256 0.04 1 165 45 45 ALA CB C 18.621 0.04 1 166 45 45 ALA N N 124.367 0.15 1 167 46 46 ASP H H 8.211 0.01 1 168 46 46 ASP C C 176.265 0.04 1 169 46 46 ASP CA C 54.157 0.04 1 170 46 46 ASP CB C 40.642 0.04 1 171 46 46 ASP N N 119.872 0.15 1 172 47 47 VAL H H 7.857 0.01 1 173 47 47 VAL C C 175.806 0.04 1 174 47 47 VAL CA C 61.642 0.04 1 175 47 47 VAL CB C 31.883 0.04 1 176 47 47 VAL N N 119.852 0.15 1 177 48 48 SER H H 8.269 0.01 1 178 48 48 SER C C 174.600 0.04 1 179 48 48 SER CA C 57.721 0.04 1 180 48 48 SER CB C 63.451 0.04 1 181 48 48 SER N N 119.622 0.15 1 182 49 49 ILE H H 8.094 0.01 1 183 49 49 ILE CA C 61.121 0.04 1 184 49 49 ILE CB C 37.875 0.04 1 185 49 49 ILE N N 122.858 0.15 1 186 50 50 GLY H H 8.308 0.01 1 187 50 50 GLY CA C 44.990 0.04 1 188 50 50 GLY N N 111.981 0.15 1 189 52 52 ASP C C 175.703 0.04 1 190 52 52 ASP CA C 54.037 0.04 1 191 52 52 ASP CB C 40.503 0.04 1 192 53 53 THR H H 7.816 0.01 1 193 53 53 THR C C 173.930 0.04 1 194 53 53 THR CA C 61.521 0.04 1 195 53 53 THR CB C 70.456 0.04 1 196 53 53 THR N N 114.743 0.15 1 197 54 54 THR H H 9.062 0.01 1 198 54 54 THR C C 172.446 0.04 1 199 54 54 THR CA C 59.979 0.04 1 200 54 54 THR CB C 70.770 0.04 1 201 54 54 THR N N 119.502 0.15 1 202 55 55 LEU H H 8.262 0.01 1 203 55 55 LEU C C 176.188 0.04 1 204 55 55 LEU CA C 53.840 0.04 1 205 55 55 LEU CB C 42.708 0.04 1 206 55 55 LEU N N 125.920 0.15 1 207 56 56 THR H H 9.444 0.01 1 208 56 56 THR C C 171.836 0.04 1 209 56 56 THR CA C 59.534 0.04 1 210 56 56 THR CB C 70.859 0.04 1 211 56 56 THR N N 115.777 0.15 1 212 57 57 PHE H H 8.071 0.01 1 213 57 57 PHE C C 173.650 0.04 1 214 57 57 PHE CA C 54.655 0.04 1 215 57 57 PHE CB C 43.390 0.04 1 216 57 57 PHE N N 118.002 0.15 1 217 58 58 ASP H H 8.441 0.01 1 218 58 58 ASP C C 172.009 0.04 1 219 58 58 ASP CA C 53.282 0.04 1 220 58 58 ASP CB C 44.434 0.04 1 221 58 58 ASP N N 119.468 0.15 1 222 59 59 ILE H H 8.755 0.01 1 223 59 59 ILE C C 171.631 0.04 1 224 59 59 ILE CA C 56.106 0.04 1 225 59 59 ILE CB C 41.182 0.04 1 226 59 59 ILE N N 121.094 0.15 1 227 60 60 ALA H H 8.906 0.01 1 228 60 60 ALA C C 175.245 0.04 1 229 60 60 ALA CA C 48.967 0.04 1 230 60 60 ALA CB C 22.402 0.04 1 231 60 60 ALA N N 129.109 0.15 1 232 61 61 TYR H H 8.249 0.01 1 233 61 61 TYR C C 174.866 0.04 1 234 61 61 TYR CA C 55.396 0.04 1 235 61 61 TYR CB C 41.043 0.04 1 236 61 61 TYR N N 120.538 0.15 1 237 62 62 PHE H H 8.043 0.01 1 238 62 62 PHE C C 175.338 0.04 1 239 62 62 PHE CA C 58.991 0.04 1 240 62 62 PHE CB C 36.475 0.04 1 241 62 62 PHE N N 128.454 0.15 1 242 63 63 VAL H H 8.054 0.01 1 243 63 63 VAL C C 175.691 0.04 1 244 63 63 VAL CA C 61.817 0.04 1 245 63 63 VAL N N 122.305 0.15 1 246 64 64 SER H H 8.337 0.01 1 247 64 64 SER C C 172.279 0.04 1 248 64 64 SER CA C 55.809 0.04 1 249 64 64 SER CB C 65.633 0.04 1 250 64 64 SER N N 116.422 0.15 1 251 65 65 SER H H 8.496 0.01 1 252 65 65 SER CA C 61.164 0.04 1 253 65 65 SER CB C 62.838 0.04 1 254 65 65 SER N N 112.104 0.15 1 255 66 66 ASN H H 7.533 0.01 1 256 66 66 ASN C C 173.018 0.04 1 257 66 66 ASN CA C 53.846 0.04 1 258 66 66 ASN N N 111.638 0.15 1 259 67 67 ILE H H 7.304 0.01 1 260 67 67 ILE C C 173.527 0.04 1 261 67 67 ILE CA C 59.287 0.04 1 262 67 67 ILE CB C 38.044 0.04 1 263 67 67 ILE N N 119.491 0.15 1 264 68 68 ALA H H 8.564 0.01 1 265 68 68 ALA C C 176.021 0.04 1 266 68 68 ALA CA C 48.508 0.04 1 267 68 68 ALA CB C 20.986 0.04 1 268 68 68 ALA N N 127.758 0.15 1 269 69 69 VAL H H 8.350 0.01 1 270 69 69 VAL C C 174.089 0.04 1 271 69 69 VAL CA C 60.076 0.04 1 272 69 69 VAL CB C 32.365 0.04 1 273 69 69 VAL N N 119.746 0.15 1 274 70 70 ASP H H 9.241 0.01 1 275 70 70 ASP C C 172.630 0.04 1 276 70 70 ASP CA C 51.530 0.04 1 277 70 70 ASP CB C 43.539 0.04 1 278 70 70 ASP N N 125.107 0.15 1 279 71 71 PHE H H 9.474 0.01 1 280 71 71 PHE C C 171.839 0.04 1 281 71 71 PHE CA C 56.194 0.04 1 282 71 71 PHE CB C 41.272 0.04 1 283 71 71 PHE N N 127.180 0.15 1 284 72 72 PHE H H 8.422 0.01 1 285 72 72 PHE C C 172.848 0.04 1 286 72 72 PHE CA C 54.825 0.04 1 287 72 72 PHE CB C 41.983 0.04 1 288 72 72 PHE N N 129.708 0.15 1 289 73 73 VAL H H 8.365 0.01 1 290 73 73 VAL C C 172.957 0.04 1 291 73 73 VAL CA C 59.005 0.04 1 292 73 73 VAL CB C 34.834 0.04 1 293 73 73 VAL N N 122.146 0.15 1 294 74 74 GLY H H 7.261 0.01 1 295 74 74 GLY C C 171.677 0.04 1 296 74 74 GLY CA C 43.699 0.04 1 297 74 74 GLY N N 107.107 0.15 1 298 88 88 SER H H 7.811 0.01 1 299 88 88 SER CA C 59.509 0.04 1 300 88 88 SER N N 125.129 0.15 1 301 100 100 PRO C C 174.741 0.04 1 302 100 100 PRO CA C 61.706 0.04 1 303 101 101 ALA H H 8.380 0.01 1 304 101 101 ALA C C 176.643 0.04 1 305 101 101 ALA CA C 50.863 0.04 1 306 101 101 ALA CB C 21.172 0.04 1 307 101 101 ALA N N 121.372 0.15 1 308 102 102 ILE H H 8.928 0.01 1 309 102 102 ILE C C 175.940 0.04 1 310 102 102 ILE CA C 60.076 0.04 1 311 102 102 ILE CB C 42.506 0.04 1 312 102 102 ILE N N 118.819 0.15 1 313 103 103 LEU H H 9.128 0.01 1 314 103 103 LEU C C 174.188 0.04 1 315 103 103 LEU CA C 53.215 0.04 1 316 103 103 LEU CB C 44.260 0.04 1 317 103 103 LEU N N 136.057 0.15 1 318 104 104 SER H H 9.658 0.01 1 319 104 104 SER C C 171.868 0.04 1 320 104 104 SER CA C 56.549 0.04 1 321 104 104 SER CB C 66.810 0.04 1 322 104 104 SER N N 118.788 0.15 1 323 105 105 LEU H H 8.733 0.01 1 324 105 105 LEU C C 175.277 0.04 1 325 105 105 LEU CA C 53.053 0.04 1 326 105 105 LEU CB C 43.932 0.04 1 327 105 105 LEU N N 121.201 0.15 1 328 106 106 GLN H H 9.217 0.01 1 329 106 106 GLN C C 174.803 0.04 1 330 106 106 GLN CA C 52.426 0.04 1 331 106 106 GLN N N 118.135 0.15 1 332 107 107 TYR H H 9.031 0.01 1 333 107 107 TYR C C 173.688 0.04 1 334 107 107 TYR CA C 56.625 0.04 1 335 107 107 TYR CB C 40.718 0.04 1 336 107 107 TYR N N 122.479 0.15 1 337 108 108 HIS H H 8.894 0.01 1 338 108 108 HIS C C 175.045 0.04 1 339 108 108 HIS CA C 54.573 0.04 1 340 108 108 HIS CB C 31.843 0.04 1 341 108 108 HIS N N 129.321 0.15 1 342 109 109 TYR H H 8.446 0.01 1 343 109 109 TYR C C 176.030 0.04 1 344 109 109 TYR CA C 58.688 0.04 1 345 109 109 TYR CB C 39.244 0.04 1 346 109 109 TYR N N 124.062 0.15 1 347 110 110 ASP H H 8.115 0.01 1 348 110 110 ASP C C 175.951 0.04 1 349 110 110 ASP CA C 54.330 0.04 1 350 110 110 ASP CB C 40.467 0.04 1 351 110 110 ASP N N 120.927 0.15 1 352 111 111 SER H H 7.482 0.01 1 353 111 111 SER C C 174.842 0.04 1 354 111 111 SER CA C 57.956 0.04 1 355 111 111 SER CB C 63.801 0.04 1 356 111 111 SER N N 113.997 0.15 1 357 112 112 PHE H H 8.520 0.01 1 358 112 112 PHE C C 174.837 0.04 1 359 112 112 PHE CA C 56.173 0.04 1 360 112 112 PHE CB C 39.318 0.04 1 361 112 112 PHE N N 121.816 0.15 1 362 113 113 GLU H H 8.548 0.01 1 363 113 113 GLU C C 175.692 0.04 1 364 113 113 GLU CA C 57.560 0.04 1 365 113 113 GLU CB C 27.269 0.04 1 366 113 113 GLU N N 122.092 0.15 1 367 114 114 ARG C C 173.580 0.04 1 368 114 114 ARG CA C 57.807 0.04 1 369 115 115 LEU H H 7.796 0.01 1 370 115 115 LEU C C 176.065 0.04 1 371 115 115 LEU CA C 53.824 0.04 1 372 115 115 LEU CB C 43.148 0.04 1 373 115 115 LEU N N 120.748 0.15 1 374 116 116 TYR H H 9.283 0.01 1 375 116 116 TYR C C 175.836 0.04 1 376 116 116 TYR CA C 55.432 0.04 1 377 116 116 TYR CB C 38.962 0.04 1 378 116 116 TYR N N 122.883 0.15 1 379 117 117 PRO C C 175.828 0.04 1 380 118 118 TYR H H 9.190 0.01 1 381 118 118 TYR C C 172.424 0.04 1 382 118 118 TYR CA C 56.177 0.04 1 383 118 118 TYR CB C 41.325 0.04 1 384 118 118 TYR N N 120.309 0.15 1 385 119 119 VAL H H 8.570 0.01 1 386 119 119 VAL C C 174.807 0.04 1 387 119 119 VAL CA C 58.040 0.04 1 388 119 119 VAL CB C 35.820 0.04 1 389 119 119 VAL N N 113.083 0.15 1 390 120 120 GLY H H 8.844 0.01 1 391 120 120 GLY C C 172.033 0.04 1 392 120 120 GLY CA C 46.180 0.04 1 393 120 120 GLY N N 108.795 0.15 1 394 121 121 VAL H H 8.542 0.01 1 395 121 121 VAL C C 173.790 0.04 1 396 121 121 VAL CA C 59.511 0.04 1 397 121 121 VAL CB C 34.687 0.04 1 398 121 121 VAL N N 116.438 0.15 1 399 122 122 GLY H H 8.665 0.01 1 400 122 122 GLY C C 170.719 0.04 1 401 122 122 GLY CA C 45.726 0.04 1 402 122 122 GLY N N 113.419 0.15 1 403 123 123 VAL H H 8.789 0.01 1 404 123 123 VAL C C 173.937 0.04 1 405 123 123 VAL CA C 58.464 0.04 1 406 123 123 VAL CB C 34.973 0.04 1 407 123 123 VAL N N 116.303 0.15 1 408 124 124 GLY H H 9.705 0.01 1 409 124 124 GLY C C 171.311 0.04 1 410 124 124 GLY CA C 44.234 0.04 1 411 124 124 GLY N N 110.360 0.15 1 412 125 125 ARG H H 8.836 0.01 1 413 125 125 ARG CA C 53.940 0.04 1 414 125 125 ARG N N 118.137 0.15 1 415 135 135 ALA H H 8.142 0.01 1 416 135 135 ALA C C 177.644 0.04 1 417 135 135 ALA CA C 52.263 0.04 1 418 135 135 ALA CB C 18.852 0.04 1 419 135 135 ALA N N 130.030 0.15 1 420 136 136 LEU H H 8.328 0.01 1 421 136 136 LEU CA C 54.064 0.04 1 422 136 136 LEU N N 119.396 0.15 1 423 146 146 ALA H H 9.096 0.01 1 424 146 146 ALA CA C 49.257 0.04 1 425 146 146 ALA CB C 20.541 0.04 1 426 146 146 ALA N N 125.313 0.15 1 427 147 147 PRO C C 172.610 0.04 1 428 147 147 PRO CA C 62.132 0.04 1 429 147 147 PRO CB C 31.391 0.04 1 430 148 148 ALA H H 7.549 0.01 1 431 148 148 ALA C C 175.742 0.04 1 432 148 148 ALA CA C 49.369 0.04 1 433 148 148 ALA CB C 22.968 0.04 1 434 148 148 ALA N N 119.074 0.15 1 435 149 149 PHE H H 8.917 0.01 1 436 149 149 PHE C C 176.047 0.04 1 437 149 149 PHE CA C 55.835 0.04 1 438 149 149 PHE CB C 43.315 0.04 1 439 149 149 PHE N N 120.339 0.15 1 440 150 150 GLN H H 8.752 0.01 1 441 150 150 GLN C C 173.661 0.04 1 442 150 150 GLN CA C 54.395 0.04 1 443 150 150 GLN CB C 32.043 0.04 1 444 150 150 GLN N N 125.703 0.15 1 445 151 151 VAL H H 8.542 0.01 1 446 151 151 VAL C C 173.047 0.04 1 447 151 151 VAL CA C 60.235 0.04 1 448 151 151 VAL CB C 34.406 0.04 1 449 151 151 VAL N N 122.981 0.15 1 450 152 152 GLY H H 8.686 0.01 1 451 152 152 GLY C C 170.567 0.04 1 452 152 152 GLY CA C 44.212 0.04 1 453 152 152 GLY N N 112.681 0.15 1 454 153 153 LEU H H 9.076 0.01 1 455 153 153 LEU C C 174.694 0.04 1 456 153 153 LEU CA C 54.523 0.04 1 457 153 153 LEU CB C 45.739 0.04 1 458 153 153 LEU N N 119.019 0.15 1 459 154 154 ARG H H 7.733 0.01 1 460 154 154 ARG C C 175.335 0.04 1 461 154 154 ARG CA C 53.764 0.04 1 462 154 154 ARG CB C 33.711 0.04 1 463 154 154 ARG N N 121.516 0.15 1 464 155 155 TYR H H 8.792 0.01 1 465 155 155 TYR C C 175.348 0.04 1 466 155 155 TYR CA C 55.564 0.04 1 467 155 155 TYR CB C 42.298 0.04 1 468 155 155 TYR N N 121.681 0.15 1 469 156 156 ASP H H 8.605 0.01 1 470 156 156 ASP C C 175.196 0.04 1 471 156 156 ASP CA C 54.903 0.04 1 472 156 156 ASP CB C 41.243 0.04 1 473 156 156 ASP N N 128.072 0.15 1 474 157 157 LEU H H 8.541 0.01 1 475 157 157 LEU C C 178.125 0.04 1 476 157 157 LEU CA C 55.074 0.04 1 477 157 157 LEU CB C 41.815 0.04 1 478 157 157 LEU N N 127.843 0.15 1 479 158 158 GLY H H 8.498 0.01 1 480 158 158 GLY C C 173.571 0.04 1 481 158 158 GLY CA C 44.165 0.04 1 482 158 158 GLY N N 109.338 0.15 1 483 159 159 ASN CA C 53.723 0.04 1 484 159 159 ASN CB C 37.512 0.04 1 485 160 160 SER H H 8.376 0.01 1 486 160 160 SER C C 171.481 0.04 1 487 160 160 SER CA C 58.990 0.04 1 488 160 160 SER N N 108.226 0.15 1 489 161 161 TRP H H 7.643 0.01 1 490 161 161 TRP C C 177.074 0.04 1 491 161 161 TRP CA C 56.140 0.04 1 492 161 161 TRP CB C 31.587 0.04 1 493 161 161 TRP N N 117.900 0.15 1 494 162 162 MET H H 9.650 0.01 1 495 162 162 MET C C 176.120 0.04 1 496 162 162 MET CA C 53.698 0.04 1 497 162 162 MET CB C 36.620 0.04 1 498 162 162 MET N N 117.737 0.15 1 499 163 163 LEU H H 9.026 0.01 1 500 163 163 LEU C C 176.035 0.04 1 501 163 163 LEU CA C 54.133 0.04 1 502 163 163 LEU CB C 43.547 0.04 1 503 163 163 LEU N N 122.073 0.15 1 504 164 164 ASN H H 9.107 0.01 1 505 164 164 ASN C C 173.298 0.04 1 506 164 164 ASN CA C 54.036 0.04 1 507 164 164 ASN CB C 43.887 0.04 1 508 164 164 ASN N N 122.761 0.15 1 509 165 165 SER H H 8.486 0.01 1 510 165 165 SER C C 172.992 0.04 1 511 165 165 SER CA C 56.639 0.04 1 512 165 165 SER CB C 66.090 0.04 1 513 165 165 SER N N 119.807 0.15 1 514 166 166 ASP H H 9.001 0.01 1 515 166 166 ASP C C 172.270 0.04 1 516 166 166 ASP CA C 54.604 0.04 1 517 166 166 ASP CB C 45.832 0.04 1 518 166 166 ASP N N 122.151 0.15 1 519 167 167 VAL H H 9.276 0.01 1 520 167 167 VAL C C 174.052 0.04 1 521 167 167 VAL CA C 59.324 0.04 1 522 167 167 VAL CB C 34.182 0.04 1 523 167 167 VAL N N 119.894 0.15 1 524 168 168 ARG H H 8.786 0.01 1 525 168 168 ARG C C 174.880 0.04 1 526 168 168 ARG CA C 52.945 0.04 1 527 168 168 ARG CB C 32.816 0.04 1 528 168 168 ARG N N 124.247 0.15 1 529 169 169 TYR H H 8.818 0.01 1 530 169 169 TYR CA C 54.808 0.04 1 531 169 169 TYR CB C 42.462 0.04 1 532 169 169 TYR N N 123.957 0.15 1 533 185 185 VAL H H 7.555 0.01 1 534 185 185 VAL CA C 63.091 0.04 1 535 185 185 VAL CB C 32.490 0.04 1 536 185 185 VAL N N 124.876 0.15 1 537 186 186 SER H H 7.670 0.01 1 538 186 186 SER CA C 59.493 0.04 1 539 186 186 SER N N 121.190 0.15 1 540 193 193 PRO C C 175.198 0.04 1 541 193 193 PRO CA C 61.970 0.04 1 542 194 194 PHE H H 8.978 0.01 1 543 194 194 PHE C C 175.622 0.04 1 544 194 194 PHE CA C 55.670 0.04 1 545 194 194 PHE CB C 41.786 0.04 1 546 194 194 PHE N N 119.394 0.15 1 547 195 195 ILE H H 9.496 0.01 1 548 195 195 ILE C C 176.146 0.04 1 549 195 195 ILE CA C 59.983 0.04 1 550 195 195 ILE CB C 39.159 0.04 1 551 195 195 ILE N N 120.556 0.15 1 552 196 196 LEU H H 9.511 0.01 1 553 196 196 LEU C C 175.291 0.04 1 554 196 196 LEU CA C 54.233 0.04 1 555 196 196 LEU CB C 43.189 0.04 1 556 196 196 LEU N N 134.158 0.15 1 557 197 197 SER H H 9.249 0.01 1 558 197 197 SER C C 172.035 0.04 1 559 197 197 SER CA C 58.520 0.04 1 560 197 197 SER CB C 64.864 0.04 1 561 197 197 SER N N 122.992 0.15 1 562 198 198 LEU H H 8.775 0.01 1 563 198 198 LEU C C 176.136 0.04 1 564 198 198 LEU CA C 53.572 0.04 1 565 198 198 LEU CB C 46.010 0.04 1 566 198 198 LEU N N 125.728 0.15 1 567 199 199 GLY H H 9.059 0.01 1 568 199 199 GLY C C 172.113 0.04 1 569 199 199 GLY CA C 47.404 0.04 1 570 199 199 GLY N N 112.985 0.15 1 571 200 200 ALA H H 8.809 0.01 1 572 200 200 ALA C C 175.286 0.04 1 573 200 200 ALA CA C 50.360 0.04 1 574 200 200 ALA CB C 23.166 0.04 1 575 200 200 ALA N N 124.761 0.15 1 576 201 201 SER H H 9.232 0.01 1 577 201 201 SER C C 171.710 0.04 1 578 201 201 SER CA C 57.643 0.04 1 579 201 201 SER CB C 65.686 0.04 1 580 201 201 SER N N 115.631 0.15 1 581 202 202 TYR H H 9.188 0.01 1 582 202 202 TYR C C 174.026 0.04 1 583 202 202 TYR CA C 56.052 0.04 1 584 202 202 TYR CB C 41.092 0.04 1 585 202 202 TYR N N 125.731 0.15 1 586 203 203 VAL H H 7.741 0.01 1 587 203 203 VAL C C 174.599 0.04 1 588 203 203 VAL CA C 60.612 0.04 1 589 203 203 VAL CB C 31.191 0.04 1 590 203 203 VAL N N 128.265 0.15 1 591 204 204 PHE H H 9.419 0.01 1 592 204 204 PHE C C 174.013 0.04 1 593 204 204 PHE CA C 56.358 0.04 1 594 204 204 PHE CB C 39.181 0.04 1 595 204 204 PHE N N 126.737 0.15 1 596 205 205 LYS H H 7.994 0.01 1 597 205 205 LYS C C 177.203 0.04 1 598 205 205 LYS CA C 54.297 0.04 1 599 205 205 LYS CB C 32.317 0.04 1 600 205 205 LYS N N 122.975 0.15 1 601 206 206 LEU H H 8.328 0.01 1 602 206 206 LEU C C 177.535 0.04 1 603 206 206 LEU CA C 55.717 0.04 1 604 206 206 LEU CB C 41.182 0.04 1 605 206 206 LEU N N 125.438 0.15 1 606 207 207 ALA H H 8.389 0.01 1 607 207 207 ALA C C 178.147 0.04 1 608 207 207 ALA CA C 52.958 0.04 1 609 207 207 ALA CB C 18.246 0.04 1 610 207 207 ALA N N 123.967 0.15 1 611 208 208 ALA H H 7.832 0.01 1 612 208 208 ALA CA C 52.556 0.04 1 613 208 208 ALA CB C 18.339 0.04 1 614 208 208 ALA N N 122.248 0.15 1 stop_ save_