data_19994 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 3D NMR structure of the transmembrane domain of the full-length inner membrane protein YgaP from Escherichia coli ; _BMRB_accession_number 19994 _BMRB_flat_file_name bmr19994.str _Entry_type original _Submission_date 2014-05-29 _Accession_date 2014-05-29 _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 Eichmann Cedric . . 2 Tzitzilonis Christos . . 3 Bordignon Enrica . . 4 Maslennikov Innokentiy . . 5 Choe Senyon . . 6 Riek Roland . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 228 "13C chemical shifts" 12 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-10 original author . stop_ _Original_release_date 2014-09-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR Structure and Functional Analysis of the Integral Membrane Protein YgaP from Escherichia coli.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24958726 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eichmann Cedric . . 2 Tzitzilonis Christos . . 3 Bordignon Enrica . . 4 Maslennikov Innokentiy . . 5 Choe Senyon . . 6 Riek Roland . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 289 _Journal_issue 34 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 23482 _Page_last 23503 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'protein YgaP from Escherichia coli' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity entity_2 $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 7157.559 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; KSQPLPLMRQVQIAAGGLIL IGVVLGYTVNSGFFLLSGFV GAGLLFAGISGFSGMARLLD KMPWNQRA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 106 LYS 2 107 SER 3 108 GLN 4 109 PRO 5 110 LEU 6 111 PRO 7 112 LEU 8 113 MET 9 114 ARG 10 115 GLN 11 116 VAL 12 117 GLN 13 118 ILE 14 119 ALA 15 120 ALA 16 121 GLY 17 122 GLY 18 123 LEU 19 124 ILE 20 125 LEU 21 126 ILE 22 127 GLY 23 128 VAL 24 129 VAL 25 130 LEU 26 131 GLY 27 132 TYR 28 133 THR 29 134 VAL 30 135 ASN 31 136 SER 32 137 GLY 33 138 PHE 34 139 PHE 35 140 LEU 36 141 LEU 37 142 SER 38 143 GLY 39 144 PHE 40 145 VAL 41 146 GLY 42 147 ALA 43 148 GLY 44 149 LEU 45 150 LEU 46 151 PHE 47 152 ALA 48 153 GLY 49 154 ILE 50 155 SER 51 156 GLY 52 157 PHE 53 158 SER 54 159 GLY 55 160 MET 56 161 ALA 57 162 ARG 58 163 LEU 59 164 LEU 60 165 ASP 61 166 LYS 62 167 MET 63 168 PRO 64 169 TRP 65 170 ASN 66 171 GLN 67 172 ARG 68 173 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MPN "3d Nmr Structure Of The Transmembrane Domain Of The Full-length Inner Membrane Protein Ygap From Escherichia Coli" 100.00 68 100.00 100.00 7.63e-38 DBJ BAB36952 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 97.06 172 96.97 98.48 1.32e-35 DBJ BAE76780 "predicted inner membrane protein with hydrolase activity [Escherichia coli str. K12 substr. W3110]" 100.00 174 98.53 98.53 2.05e-37 DBJ BAG78445 "conserved hypothetical protein [Escherichia coli SE11]" 100.00 174 98.53 98.53 3.41e-37 DBJ BAI26930 "predicted inner membrane protein [Escherichia coli O26:H11 str. 11368]" 98.53 174 98.51 98.51 1.22e-36 DBJ BAI31960 "predicted inner membrane protein [Escherichia coli O103:H2 str. 12009]" 98.53 174 98.51 98.51 1.22e-36 EMBL CAP77107 "Inner membrane protein ygaP [Escherichia coli LF82]" 100.00 174 97.06 97.06 4.68e-36 EMBL CAQ33005 "predicted inner membrane protein with hydrolase activity [Escherichia coli BL21(DE3)]" 100.00 174 98.53 98.53 2.39e-37 EMBL CAQ99590 "conserved hypothetical protein; putative inner membrane protein with hydrolase activity [Escherichia coli IAI1]" 100.00 174 97.06 97.06 2.43e-36 EMBL CAR04179 "conserved hypothetical protein; putative inner membrane protein with hydrolase activity [Escherichia coli S88]" 100.00 174 97.06 98.53 3.88e-37 EMBL CAR09287 "conserved hypothetical protein; putative inner membrane protein with hydrolase activity [Escherichia coli ED1a]" 100.00 174 97.06 97.06 4.58e-36 GB AAC75715 "DUF2892 family inner membrane rhodanese [Escherichia coli str. K-12 substr. MG1655]" 100.00 174 98.53 98.53 2.05e-37 GB AAG57776 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 97.06 172 96.97 98.48 1.32e-35 GB AAN44189 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 100.00 174 97.06 97.06 3.21e-36 GB AAN81669 "Hypothetical protein ygaP [Escherichia coli CFT073]" 100.00 174 97.06 97.06 4.58e-36 GB AAP18017 "hypothetical protein S2882 [Shigella flexneri 2a str. 2457T]" 100.00 174 97.06 97.06 3.21e-36 REF NP_311556 "hypothetical protein ECs3529 [Escherichia coli O157:H7 str. Sakai]" 97.06 172 96.97 98.48 1.32e-35 REF NP_417154 "DUF2892 family inner membrane rhodanese [Escherichia coli str. K-12 substr. MG1655]" 100.00 174 98.53 98.53 2.05e-37 REF NP_708482 "hypothetical protein SF2696 [Shigella flexneri 2a str. 301]" 100.00 174 97.06 97.06 3.21e-36 REF WP_001229436 "membrane protein [Escherichia coli]" 100.00 174 97.06 98.53 5.91e-37 REF WP_001229438 "membrane protein [Escherichia coli]" 100.00 174 97.06 97.06 2.51e-36 SP P55734 "RecName: Full=Inner membrane protein YgaP" 100.00 174 98.53 98.53 2.05e-37 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity 'E. coli' 83333 Bacteria . Escherichia coli K12 'ygaP b2668 JW2643' 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 'BL21(DE3) pLysS Star' pET3a-LIC 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 0.5 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 0 . M stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 0 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_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 1 106 1 LYS HA H 4.620 . . 2 106 1 LYS HB2 H 1.658 . . 3 106 1 LYS H H 8.421 . . 4 106 1 LYS N N 124.165 . . 5 107 2 SER H H 8.231 . . 6 107 2 SER HA H 4.673 . . 7 107 2 SER HB2 H 3.826 . . 8 107 2 SER HB3 H 3.769 . . 9 107 2 SER N N 117.390 . . 10 108 3 GLN H H 8.276 . . 11 108 3 GLN HA H 4.388 . . 12 108 3 GLN HB2 H 2.007 . . 13 108 3 GLN HG2 H 2.322 . . 14 108 3 GLN HG3 H 2.296 . . 15 108 3 GLN HE21 H 6.827 . . 16 108 3 GLN HE22 H 7.504 . . 17 108 3 GLN N N 123.734 . . 18 108 3 GLN NE2 N 113.457 . . 19 109 4 PRO HA H 4.392 . . 20 109 4 PRO HB2 H 2.213 . . 21 109 4 PRO HB3 H 2.002 . . 22 109 4 PRO HG2 H 1.922 . . 23 109 4 PRO HD2 H 3.712 . . 24 109 4 PRO HD3 H 3.643 . . 25 110 5 LEU H H 8.505 . . 26 110 5 LEU HA H 4.455 . . 27 110 5 LEU HB2 H 1.797 . . 28 110 5 LEU HB3 H 1.761 . . 29 110 5 LEU HG H 1.512 . . 30 110 5 LEU HD1 H 1.194 . . 31 110 5 LEU HD2 H 0.896 . . 32 110 5 LEU CD2 C 54.736 . . 33 110 5 LEU N N 123.244 . . 34 111 6 PRO HB2 H 2.337 . . 35 112 7 LEU H H 8.741 . . 36 112 7 LEU HA H 4.394 . . 37 112 7 LEU HB2 H 1.808 . . 38 112 7 LEU HD1 H 0.794 . . 39 112 7 LEU HD2 H 0.739 . . 40 112 7 LEU N N 126.181 . . 41 113 8 MET H H 9.041 . . 42 113 8 MET HA H 4.132 . . 43 113 8 MET HB2 H 2.251 . . 44 113 8 MET HB3 H 2.251 . . 45 113 8 MET HG2 H 2.528 . . 46 113 8 MET HG3 H 2.528 . . 47 113 8 MET HE H 2.003 . . 48 113 8 MET CB C 39.885 . . 49 113 8 MET CG C 61.491 . . 50 113 8 MET CE C 46.350 . . 51 113 8 MET N N 115.853 . . 52 114 9 ARG H H 7.200 . . 53 114 9 ARG HA H 4.032 . . 54 114 9 ARG HB2 H 1.834 . . 55 114 9 ARG HB3 H 1.730 . . 56 114 9 ARG N N 117.372 . . 57 115 10 GLN H H 7.810 . . 58 115 10 GLN N N 119.249 . . 59 116 11 VAL H H 8.423 . . 60 116 11 VAL HB H 2.287 . . 61 116 11 VAL HG1 H 0.936 . . 62 116 11 VAL N N 118.210 . . 63 117 12 GLN H H 7.778 . . 64 117 12 GLN HA H 3.920 . . 65 117 12 GLN HB2 H 1.994 . . 66 117 12 GLN N N 119.707 . . 67 118 13 ILE H H 7.983 . . 68 118 13 ILE HA H 3.973 . . 69 118 13 ILE HB H 1.936 . . 70 118 13 ILE HG12 H 1.236 . . 71 118 13 ILE HG2 H 0.713 . . 72 118 13 ILE HD1 H 0.625 . . 73 118 13 ILE N N 117.620 . . 74 119 14 ALA H H 8.395 . . 75 119 14 ALA HA H 3.967 . . 76 119 14 ALA HB H 1.158 . . 77 119 14 ALA N N 120.797 . . 78 120 15 ALA H H 9.110 . . 79 120 15 ALA HA H 3.778 . . 80 120 15 ALA HB H 1.269 . . 81 120 15 ALA N N 117.965 . . 82 121 16 GLY H H 8.597 . . 83 121 16 GLY HA2 H 3.924 . . 84 121 16 GLY N N 105.336 . . 85 122 17 GLY H H 8.915 . . 86 122 17 GLY HA2 H 3.609 . . 87 122 17 GLY HA3 H 3.516 . . 88 122 17 GLY N N 108.517 . . 89 123 18 LEU H H 8.450 . . 90 123 18 LEU HD1 H 0.737 . . 91 123 18 LEU HD2 H 0.605 . . 92 123 18 LEU N N 121.733 . . 93 126 21 ILE H H 7.381 . . 94 126 21 ILE N N 119.329 . . 95 127 22 GLY H H 8.337 . . 96 127 22 GLY N N 108.340 . . 97 129 24 VAL H H 8.498 . . 98 129 24 VAL HA H 4.129 . . 99 129 24 VAL HG1 H 0.821 . . 100 129 24 VAL HG2 H 0.734 . . 101 129 24 VAL N N 119.539 . . 102 131 26 GLY H H 7.796 . . 103 131 26 GLY HA2 H 4.015 . . 104 131 26 GLY N N 113.490 . . 105 132 27 TYR H H 7.168 . . 106 132 27 TYR HA H 4.008 . . 107 132 27 TYR HB2 H 2.744 . . 108 132 27 TYR N N 116.049 . . 109 133 28 THR H H 7.483 . . 110 133 28 THR HA H 4.001 . . 111 133 28 THR HG2 H 1.159 . . 112 133 28 THR N N 106.018 . . 113 134 29 VAL H H 8.323 . . 114 134 29 VAL HB H 1.970 . . 115 134 29 VAL HG1 H 0.808 . . 116 134 29 VAL HG2 H 0.712 . . 117 134 29 VAL N N 121.655 . . 118 135 30 ASN H H 7.870 . . 119 135 30 ASN HA H 3.995 . . 120 135 30 ASN N N 115.416 . . 121 136 31 SER H H 9.417 . . 122 136 31 SER HA H 4.179 . . 123 136 31 SER N N 125.202 . . 124 137 32 GLY H H 9.901 . . 125 137 32 GLY HA2 H 4.259 . . 126 137 32 GLY N N 115.274 . . 127 138 33 PHE H H 8.072 . . 128 138 33 PHE HA H 4.029 . . 129 138 33 PHE N N 115.414 . . 130 139 34 PHE H H 7.178 . . 131 139 34 PHE HA H 4.146 . . 132 139 34 PHE N N 117.861 . . 133 140 35 LEU HD1 H 0.798 . . 134 141 36 LEU HD1 H 0.826 . . 135 141 36 LEU HD2 H 0.739 . . 136 142 37 SER H H 6.985 . . 137 142 37 SER HA H 4.141 . . 138 142 37 SER HB2 H 3.895 . . 139 142 37 SER N N 112.967 . . 140 143 38 GLY H H 8.373 . . 141 143 38 GLY HA2 H 3.921 . . 142 143 38 GLY N N 106.484 . . 143 144 39 PHE H H 8.962 . . 144 144 39 PHE HA H 4.188 . . 145 144 39 PHE HB2 H 3.114 . . 146 144 39 PHE HD1 H 7.053 . . 147 144 39 PHE N N 122.859 . . 148 145 40 VAL H H 7.763 . . 149 145 40 VAL HA H 4.084 . . 150 145 40 VAL HB H 2.076 . . 151 145 40 VAL HG1 H 1.151 . . 152 145 40 VAL N N 118.060 . . 153 146 41 GLY H H 8.199 . . 154 146 41 GLY N N 105.825 . . 155 147 42 ALA H H 8.614 . . 156 147 42 ALA HA H 3.860 . . 157 147 42 ALA HB H 1.156 . . 158 147 42 ALA N N 122.954 . . 159 148 43 GLY H H 8.369 . . 160 148 43 GLY HA2 H 3.643 . . 161 148 43 GLY HA3 H 3.497 . . 162 148 43 GLY N N 105.874 . . 163 149 44 LEU H H 8.240 . . 164 149 44 LEU HA H 4.646 . . 165 149 44 LEU HD1 H 0.696 . . 166 149 44 LEU HD2 H 0.593 . . 167 149 44 LEU N N 121.961 . . 168 150 45 LEU H H 8.099 . . 169 150 45 LEU HA H 3.914 . . 170 150 45 LEU HB2 H 1.483 . . 171 150 45 LEU HG H 1.380 . . 172 150 45 LEU HD1 H 0.708 . . 173 150 45 LEU N N 119.189 . . 174 151 46 PHE H H 8.687 . . 175 151 46 PHE HA H 3.946 . . 176 151 46 PHE HB2 H 3.126 . . 177 151 46 PHE HB3 H 3.052 . . 178 151 46 PHE HD1 H 7.061 . . 179 151 46 PHE N N 117.861 . . 180 152 47 ALA H H 8.547 . . 181 152 47 ALA HB H 1.374 . . 182 152 47 ALA N N 123.244 . . 183 153 48 GLY H H 8.249 . . 184 153 48 GLY HA2 H 3.904 . . 185 153 48 GLY N N 106.606 . . 186 154 49 ILE H H 8.666 . . 187 154 49 ILE HB H 1.897 . . 188 154 49 ILE HG12 H 1.437 . . 189 154 49 ILE HG13 H 1.211 . . 190 154 49 ILE HG2 H 0.791 . . 191 154 49 ILE HD1 H 0.677 . . 192 154 49 ILE N N 120.308 . . 193 155 50 SER H H 8.120 . . 194 155 50 SER HA H 4.002 . . 195 155 50 SER HB2 H 3.659 . . 196 155 50 SER HB3 H 3.552 . . 197 155 50 SER N N 114.436 . . 198 156 51 GLY H H 7.943 . . 199 156 51 GLY N N 110.474 . . 200 157 52 PHE H H 8.357 . . 201 157 52 PHE HA H 4.652 . . 202 157 52 PHE HB2 H 3.083 . . 203 157 52 PHE HD2 H 7.152 . . 204 157 52 PHE N N 120.432 . . 205 158 53 SER HB2 H 3.860 . . 206 159 54 GLY H H 7.637 . . 207 159 54 GLY HA2 H 3.899 . . 208 159 54 GLY N N 110.521 . . 209 160 55 MET H H 8.002 . . 210 160 55 MET HA H 4.005 . . 211 160 55 MET HB3 H 2.088 . . 212 160 55 MET HE H 1.919 . . 213 160 55 MET CE C 46.350 . . 214 160 55 MET N N 120.797 . . 215 161 56 ALA H H 8.215 . . 216 161 56 ALA HB H 1.138 . . 217 161 56 ALA N N 121.985 . . 218 162 57 ARG H H 7.647 . . 219 162 57 ARG HA H 4.079 . . 220 162 57 ARG HB2 H 1.813 . . 221 162 57 ARG HG2 H 1.663 . . 222 162 57 ARG N N 116.347 . . 223 163 58 LEU H H 7.578 . . 224 163 58 LEU HA H 4.371 . . 225 163 58 LEU HD1 H 0.743 . . 226 163 58 LEU HD2 H 0.568 . . 227 163 58 LEU N N 119.283 . . 228 164 59 LEU H H 7.877 . . 229 164 59 LEU HA H 4.021 . . 230 164 59 LEU HB2 H 1.792 . . 231 164 59 LEU HB3 H 1.719 . . 232 164 59 LEU HG H 1.541 . . 233 164 59 LEU HD1 H 0.791 . . 234 164 59 LEU N N 117.382 . . 235 165 60 ASP H H 7.761 . . 236 165 60 ASP HA H 4.180 . . 237 165 60 ASP HB2 H 2.697 . . 238 165 60 ASP HB3 H 2.575 . . 239 165 60 ASP N N 119.799 . . 240 166 61 LYS H H 7.482 . . 241 166 61 LYS HB2 H 1.882 . . 242 166 61 LYS HB3 H 1.820 . . 243 166 61 LYS HG2 H 1.399 . . 244 166 61 LYS HG3 H 1.352 . . 245 166 61 LYS HD2 H 1.737 . . 246 166 61 LYS HD3 H 1.691 . . 247 166 61 LYS N N 116.417 . . 248 167 62 MET H H 7.371 . . 249 167 62 MET HA H 4.027 . . 250 167 62 MET HG2 H 2.491 . . 251 167 62 MET HG3 H 2.491 . . 252 167 62 MET HE H 1.903 . . 253 167 62 MET CG C 32.373 . . 254 167 62 MET CE C 47.515 . . 255 167 62 MET N N 119.329 . . 256 168 63 PRO HA H 4.269 . . 257 168 63 PRO HG2 H 1.961 . . 258 168 63 PRO HG3 H 1.883 . . 259 168 63 PRO HD2 H 3.614 . . 260 169 64 TRP H H 6.774 . . 261 169 64 TRP HA H 4.604 . . 262 169 64 TRP HB2 H 3.289 . . 263 169 64 TRP HB3 H 3.205 . . 264 169 64 TRP HD1 H 7.114 . . 265 169 64 TRP HE1 H 10.388 . . 266 169 64 TRP HE3 H 6.859 . . 267 169 64 TRP HZ2 H 7.320 . . 268 169 64 TRP HZ3 H 7.578 . . 269 169 64 TRP HH2 H 7.007 . . 270 169 64 TRP CD1 C 37.731 . . 271 169 64 TRP CE3 C 59.394 . . 272 169 64 TRP CZ2 C 54.037 . . 273 169 64 TRP CZ3 C 59.394 . . 274 169 64 TRP CH2 C 33.771 . . 275 169 64 TRP N N 114.879 . . 276 169 64 TRP NE1 N 58.929 . . 277 170 65 ASN H H 7.573 . . 278 170 65 ASN HA H 4.256 . . 279 170 65 ASN HB2 H 2.796 . . 280 170 65 ASN HD21 H 6.985 . . 281 170 65 ASN HD22 H 7.334 . . 282 170 65 ASN N N 119.649 . . 283 170 65 ASN ND2 N 113.457 . . 284 171 66 GLN H H 7.731 . . 285 171 66 GLN HA H 4.388 . . 286 171 66 GLN HB2 H 1.854 . . 287 171 66 GLN HG2 H 2.385 . . 288 171 66 GLN HG3 H 2.221 . . 289 171 66 GLN N N 120.797 . . 290 172 67 ARG H H 8.204 . . 291 172 67 ARG HA H 4.217 . . 292 172 67 ARG HB2 H 1.771 . . 293 172 67 ARG HG2 H 1.657 . . 294 172 67 ARG HG3 H 1.547 . . 295 172 67 ARG HD2 H 3.223 . . 296 172 67 ARG HD3 H 3.165 . . 297 172 67 ARG N N 123.244 . . 298 173 68 ALA H H 7.906 . . 299 173 68 ALA HA H 4.275 . . 300 173 68 ALA HB H 1.240 . . 301 173 68 ALA N N 131.336 . . stop_ save_