data_25699 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of an N-terminal membrane-anchoring region of the glycosyltransferase WaaG ; _BMRB_accession_number 25699 _BMRB_flat_file_name bmr25699.str _Entry_type original _Submission_date 2015-07-13 _Accession_date 2015-07-13 _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 Liebau Jobst . . 2 Pettersson Pontus . . 3 Szpryngiel Scarlett . . 4 Maler Lena . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 193 "13C chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-27 update BMRB 'update entry citation' 2015-08-17 original author 'original release' stop_ _Original_release_date 2015-08-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Membrane Interaction of the Glycosyltransferase WaaG ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26244737 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liebau Jobst . . 2 Pettersson Pontus . . 3 Szpryngiel Scarlett . . 4 Maler Lena . . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_name_full 'Biophysical Journal' _Journal_volume 109 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 552 _Page_last 563 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'N-terminal membrane-anchoring region of the glycosyltransferase WaaG' _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 3680.196 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; YAEKVAQEKGFLYRLTSRYR HYAAFERATF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 TYR 2 2 ALA 3 3 GLU 4 4 LYS 5 5 VAL 6 6 ALA 7 7 GLN 8 8 GLU 9 9 LYS 10 10 GLY 11 11 PHE 12 12 LEU 13 13 TYR 14 14 ARG 15 15 LEU 16 16 THR 17 17 SER 18 18 ARG 19 19 TYR 20 20 ARG 21 21 HIS 22 22 TYR 23 23 ALA 24 24 ALA 25 25 PHE 26 26 GLU 27 27 ARG 28 28 ALA 29 29 THR 30 30 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 2IV7 "Crystal Structure Of Waag, A Glycosyltransferase Involved In Lipopolysaccharide Biosynthesis" 100.00 374 100.00 100.00 5.49e-10 PDB 2IW1 "Crystal Structure Of Waag, A Glycosyltransferase Involved In Lipopolysaccharide Biosynthesis" 100.00 374 100.00 100.00 4.45e-10 PDB 2N58 "Structure Of An N-terminal Membrane-anchoring Region Of The Glycosyltransferase Waag" 100.00 30 100.00 100.00 7.68e-11 DBJ BAE77661 "glucosyltransferase I [Escherichia coli str. K12 substr. W3110]" 100.00 374 100.00 100.00 4.45e-10 DBJ BAJ45372 "glucosyltransferase I [Escherichia coli DH1]" 100.00 374 100.00 100.00 4.45e-10 DBJ BAL40224 "glucosyltransferase I [Escherichia coli str. K-12 substr. MDS42]" 100.00 374 100.00 100.00 4.45e-10 EMBL CDJ73243 "glucosyltransferase I [Escherichia coli str. K-12 substr. MC4100]" 100.00 374 100.00 100.00 4.45e-10 EMBL CDP74575 "Glucosyltransferase I [Escherichia coli]" 100.00 374 100.00 100.00 4.45e-10 EMBL CDP74638 "Putative uncharacterized protein [Escherichia coli D6-117.29]" 100.00 374 100.00 100.00 4.45e-10 EMBL CDU41766 "Glucosyltransferase I [Escherichia coli]" 100.00 374 100.00 100.00 4.45e-10 EMBL CDY63068 "lipopolysaccharide glucosyltransferase I [Escherichia coli]" 100.00 374 100.00 100.00 4.45e-10 GB AAA03743 "rfaG [Escherichia coli]" 100.00 217 100.00 100.00 1.72e-10 GB AAA24082 "lipopolysaccharide core biosynthesis protein [Escherichia coli]" 100.00 374 100.00 100.00 4.45e-10 GB AAB18608 "glucosyltransferase I [Escherichia coli str. K-12 substr. MG1655]" 100.00 374 100.00 100.00 4.45e-10 GB AAC76655 "UDP-glucose:(heptosyl)lipopolysaccharide alpha-1,3-glucosyltransferase; lipopolysaccharide core biosynthesis protein; lipopolys" 100.00 374 100.00 100.00 4.45e-10 GB ACB04681 "glucosyltransferase I [Escherichia coli str. K-12 substr. DH10B]" 100.00 374 100.00 100.00 4.45e-10 REF NP_418088 "UDP-glucose:(heptosyl)lipopolysaccharide alpha-1,3-glucosyltransferase; lipopolysaccharide core biosynthesis protein; lipopolys" 100.00 374 100.00 100.00 4.45e-10 REF WP_000634279 "MULTISPECIES: glucosyltransferase [Escherichia]" 100.00 374 100.00 100.00 5.65e-10 REF WP_000634283 "LPS biosynthesis protein [Escherichia coli]" 100.00 374 100.00 100.00 4.45e-10 REF WP_000634284 "glucosyltransferase [Escherichia coli]" 100.00 374 100.00 100.00 4.50e-10 REF WP_000634289 "MULTISPECIES: glucosyltransferase [Escherichia]" 100.00 374 100.00 100.00 4.87e-10 SP P25740 "RecName: Full=Lipopolysaccharide core biosynthesis protein RfaG; AltName: Full=Glucosyltransferase I" 100.00 374 100.00 100.00 4.45e-10 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . . . 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 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50mM sodium phosphate buffer, pH 5.7' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.6 mM 'natural abundance' DPC 50 mM '[U-100% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 50 mM '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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details cryo-probe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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' 50 . mM pH 5.7 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_Ref1 _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 4.70 internal indirect . . . 0.2514679 water H 1 protons ppm 4.70 internal direct . . . 1.0 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-1H NOESY' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $Ref1 _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 1 1 TYR HA H 4.018 0.009 1 2 1 1 TYR HB2 H 2.963 0.001 2 3 1 1 TYR HB3 H 2.963 0.001 2 4 1 1 TYR HD1 H 6.987 0.004 3 5 1 1 TYR HD2 H 6.987 0.004 3 6 1 1 TYR HE1 H 6.713 0.001 3 7 1 1 TYR HE2 H 6.713 0.001 3 8 1 1 TYR CA C 57.628 0.000 1 9 1 1 TYR CB C 43.194 0.000 1 10 1 1 TYR CD1 C 133.505 0.000 3 11 1 1 TYR CE1 C 118.612 0.000 3 12 2 2 ALA H H 8.067 0.000 1 13 2 2 ALA HA H 4.079 0.003 1 14 2 2 ALA HB H 1.098 0.001 1 15 2 2 ALA CA C 52.826 0.000 1 16 2 2 ALA CB C 21.988 0.000 1 17 3 3 GLU H H 8.592 0.006 1 18 3 3 GLU HA H 4.032 0.005 1 19 3 3 GLU HB2 H 1.881 0.001 2 20 3 3 GLU HB3 H 1.831 0.002 2 21 3 3 GLU HG2 H 2.186 0.005 2 22 3 3 GLU HG3 H 2.186 0.005 2 23 3 3 GLU CB C 29.563 0.006 1 24 3 3 GLU CG C 36.156 0.000 1 25 4 4 LYS H H 8.205 0.000 1 26 4 4 LYS HA H 4.130 0.004 1 27 4 4 LYS HB2 H 1.682 0.007 2 28 4 4 LYS HB3 H 1.631 0.002 2 29 4 4 LYS HG2 H 1.310 0.004 2 30 4 4 LYS HG3 H 1.264 0.009 2 31 4 4 LYS HD2 H 1.527 0.007 2 32 4 4 LYS HD3 H 1.527 0.007 2 33 4 4 LYS HE2 H 2.832 0.002 2 34 4 4 LYS HE3 H 2.832 0.002 2 35 4 4 LYS CA C 56.839 0.000 1 36 4 4 LYS CB C 32.806 0.001 1 37 4 4 LYS CG C 24.961 0.006 1 38 4 4 LYS CD C 29.057 0.000 1 39 4 4 LYS CE C 42.128 0.000 1 40 5 5 VAL H H 7.807 0.004 1 41 5 5 VAL HA H 3.868 0.003 1 42 5 5 VAL HB H 1.946 0.007 1 43 5 5 VAL HG1 H 0.785 0.006 2 44 5 5 VAL HG2 H 0.785 0.006 2 45 5 5 VAL CA C 62.947 0.000 1 46 5 5 VAL CB C 32.536 0.000 1 47 6 6 ALA H H 8.101 0.000 1 48 6 6 ALA HA H 4.078 0.004 1 49 6 6 ALA HB H 1.241 0.011 1 50 6 6 ALA CA C 53.076 0.000 1 51 6 6 ALA CB C 19.007 0.000 1 52 7 7 GLN H H 8.065 0.000 1 53 7 7 GLN HA H 4.072 0.000 1 54 7 7 GLN HB2 H 1.935 0.004 2 55 7 7 GLN HB3 H 1.855 0.006 2 56 7 7 GLN HG2 H 2.216 0.006 2 57 7 7 GLN HG3 H 2.216 0.006 2 58 7 7 GLN HE21 H 6.745 0.002 2 59 7 7 GLN HE22 H 7.412 0.000 2 60 7 7 GLN CB C 29.413 0.027 1 61 7 7 GLN CG C 33.896 0.000 1 62 8 8 GLU H H 8.182 0.001 1 63 8 8 GLU HA H 4.080 0.000 1 64 8 8 GLU HB2 H 1.751 0.002 2 65 8 8 GLU HB3 H 1.751 0.002 2 66 8 8 GLU HG2 H 2.087 0.003 2 67 8 8 GLU HG3 H 2.087 0.003 2 68 8 8 GLU CA C 56.439 0.000 1 69 8 8 GLU CB C 29.553 0.000 1 70 9 9 LYS H H 8.048 0.003 1 71 9 9 LYS HA H 4.007 0.003 1 72 9 9 LYS HB2 H 1.574 0.004 2 73 9 9 LYS HB3 H 1.574 0.004 2 74 9 9 LYS HG2 H 1.159 0.001 2 75 9 9 LYS HG3 H 1.042 0.006 2 76 9 9 LYS HD2 H 1.322 0.002 2 77 9 9 LYS HD3 H 1.275 0.003 2 78 9 9 LYS HE2 H 2.678 0.002 2 79 9 9 LYS HE3 H 2.678 0.002 2 80 9 9 LYS CA C 57.773 0.000 1 81 9 9 LYS CB C 32.979 0.000 1 82 9 9 LYS CG C 24.968 0.009 1 83 9 9 LYS CD C 29.014 0.008 1 84 9 9 LYS CE C 42.074 0.000 1 85 10 10 GLY H H 8.305 0.001 1 86 10 10 GLY HA2 H 4.012 0.003 2 87 10 10 GLY HA3 H 4.012 0.003 2 88 10 10 GLY CA C 45.562 0.000 1 89 11 11 PHE H H 8.761 0.007 1 90 11 11 PHE HA H 4.084 0.003 1 91 11 11 PHE HB2 H 3.226 0.003 2 92 11 11 PHE HB3 H 2.945 0.004 2 93 11 11 PHE HD1 H 7.131 0.001 3 94 11 11 PHE HD2 H 7.131 0.001 3 95 11 11 PHE HE1 H 7.059 0.006 3 96 11 11 PHE HE2 H 7.059 0.006 3 97 11 11 PHE CB C 39.831 0.020 1 98 11 11 PHE CE1 C 129.197 0.000 3 99 11 11 PHE CE2 C 129.502 0.000 3 100 12 12 LEU H H 8.728 0.001 1 101 12 12 LEU HA H 3.776 0.002 1 102 12 12 LEU HB2 H 1.621 0.000 2 103 12 12 LEU HB3 H 1.434 0.001 2 104 12 12 LEU HG H 1.625 0.002 1 105 12 12 LEU HD1 H 0.816 0.000 2 106 12 12 LEU HD2 H 0.771 0.006 2 107 12 12 LEU CA C 58.112 0.000 1 108 12 12 LEU CB C 41.197 0.013 1 109 12 12 LEU CG C 27.176 0.000 1 110 13 13 TYR H H 8.199 0.001 1 111 13 13 TYR HA H 4.042 0.002 1 112 13 13 TYR HB2 H 2.952 0.003 2 113 13 13 TYR HB3 H 2.952 0.003 2 114 13 13 TYR HD1 H 6.905 0.004 3 115 13 13 TYR HD2 H 6.905 0.004 3 116 13 13 TYR HE1 H 6.684 0.002 3 117 13 13 TYR HE2 H 6.684 0.002 3 118 13 13 TYR CA C 61.091 0.000 1 119 13 13 TYR CB C 37.856 0.000 1 120 13 13 TYR CD1 C 133.109 0.000 3 121 13 13 TYR CE1 C 118.259 0.000 3 122 14 14 ARG H H 8.047 0.000 1 123 14 14 ARG HA H 3.774 0.006 1 124 14 14 ARG HB2 H 1.789 0.006 2 125 14 14 ARG HB3 H 1.737 0.007 2 126 14 14 ARG HG2 H 1.490 0.002 2 127 14 14 ARG HG3 H 1.490 0.002 2 128 14 14 ARG HD2 H 3.132 0.005 2 129 14 14 ARG HD3 H 3.071 0.004 2 130 14 14 ARG HE H 7.367 0.002 1 131 14 14 ARG CA C 59.719 0.000 1 132 14 14 ARG CD C 43.793 0.002 1 133 15 15 LEU H H 8.048 0.000 1 134 15 15 LEU HA H 3.867 0.001 1 135 15 15 LEU HB2 H 1.455 0.000 2 136 15 15 LEU HB3 H 1.455 0.000 2 137 15 15 LEU HG H 1.455 0.000 1 138 15 15 LEU HD1 H 0.698 0.001 2 139 15 15 LEU HD2 H 0.698 0.001 2 140 15 15 LEU CA C 58.118 0.000 1 141 15 15 LEU CB C 42.299 0.000 1 142 15 15 LEU CG C 26.939 0.000 1 143 16 16 THR H H 7.825 0.000 1 144 16 16 THR HA H 4.079 0.005 1 145 16 16 THR HB H 3.768 0.003 1 146 16 16 THR HG2 H 1.099 0.000 0 147 16 16 THR CA C 61.604 0.000 1 148 16 16 THR CB C 66.014 0.000 1 149 17 17 SER H H 7.824 0.000 1 150 17 17 SER HA H 3.925 0.002 1 151 17 17 SER HB2 H 3.655 0.002 2 152 17 17 SER HB3 H 3.577 0.002 2 153 17 17 SER CA C 61.613 0.000 1 154 17 17 SER CB C 62.836 0.001 1 155 18 18 ARG H H 7.580 0.002 1 156 18 18 ARG HA H 3.997 0.004 1 157 18 18 ARG HB2 H 1.722 0.001 2 158 18 18 ARG HB3 H 1.602 0.004 2 159 18 18 ARG HG2 H 1.421 0.007 2 160 18 18 ARG HG3 H 1.303 0.001 2 161 18 18 ARG HD2 H 2.964 0.003 2 162 18 18 ARG HD3 H 2.964 0.003 2 163 18 18 ARG HE H 7.319 0.002 1 164 18 18 ARG CA C 58.150 0.000 1 165 18 18 ARG CB C 30.066 0.000 1 166 18 18 ARG CG C 27.228 0.000 1 167 19 19 TYR H H 7.816 0.002 1 168 19 19 TYR HA H 4.258 0.002 1 169 19 19 TYR HB2 H 3.111 0.002 2 170 19 19 TYR HB3 H 2.715 0.001 2 171 19 19 TYR HD1 H 6.830 0.003 3 172 19 19 TYR HD2 H 6.830 0.003 3 173 19 19 TYR HE1 H 6.614 0.001 3 174 19 19 TYR HE2 H 6.614 0.001 3 175 19 19 TYR CA C 60.497 0.000 1 176 19 19 TYR CD1 C 132.772 0.000 3 177 19 19 TYR CE1 C 118.081 0.000 3 178 20 20 ARG H H 7.864 0.002 1 179 20 20 ARG HA H 3.718 0.002 1 180 20 20 ARG HB2 H 1.719 0.003 2 181 20 20 ARG HB3 H 1.659 0.003 2 182 20 20 ARG HG2 H 1.477 0.005 2 183 20 20 ARG HG3 H 1.477 0.005 2 184 20 20 ARG HD2 H 2.973 0.005 2 185 20 20 ARG HD3 H 2.973 0.005 2 186 20 20 ARG HE H 7.339 0.000 1 187 20 20 ARG CA C 58.939 0.000 1 188 20 20 ARG CB C 30.009 0.039 1 189 20 20 ARG CG C 27.252 0.000 1 190 20 20 ARG CD C 43.361 0.000 1 191 21 21 HIS H H 7.900 0.003 1 192 21 21 HIS HA H 4.346 0.002 1 193 21 21 HIS HB2 H 3.085 0.003 2 194 21 21 HIS HB3 H 3.005 0.005 2 195 21 21 HIS HD2 H 6.774 0.001 1 196 21 21 HIS HE1 H 6.917 0.000 1 197 21 21 HIS CA C 57.378 0.000 1 198 21 21 HIS CB C 28.660 0.014 1 199 21 21 HIS CD2 C 119.926 0.000 1 200 22 22 TYR H H 7.680 0.004 1 201 22 22 TYR HA H 4.191 0.002 1 202 22 22 TYR HB2 H 3.039 0.003 2 203 22 22 TYR HB3 H 2.881 0.006 2 204 22 22 TYR HD1 H 6.924 0.002 3 205 22 22 TYR HD2 H 6.924 0.002 3 206 22 22 TYR HE1 H 6.687 0.004 3 207 22 22 TYR HE2 H 6.687 0.004 3 208 22 22 TYR CA C 59.853 0.000 1 209 22 22 TYR CD1 C 132.833 0.000 3 210 22 22 TYR CE1 C 118.259 0.000 3 211 23 23 ALA H H 8.030 0.002 1 212 23 23 ALA HA H 3.880 0.005 1 213 23 23 ALA HB H 1.061 0.003 1 214 23 23 ALA CA C 53.293 0.000 1 215 23 23 ALA CB C 18.596 0.000 1 216 24 24 ALA H H 7.390 0.002 1 217 24 24 ALA HA H 4.025 0.001 1 218 24 24 ALA HB H 1.113 0.003 1 219 24 24 ALA CA C 52.985 0.000 1 220 24 24 ALA CB C 18.873 0.000 1 221 25 25 PHE H H 7.694 0.002 1 222 25 25 PHE HA H 4.368 0.002 1 223 25 25 PHE HB2 H 3.059 0.004 2 224 25 25 PHE HB3 H 2.894 0.002 2 225 25 25 PHE HD1 H 7.120 0.006 3 226 25 25 PHE HD2 H 7.120 0.006 3 227 25 25 PHE HE1 H 7.120 0.006 3 228 25 25 PHE HE2 H 7.120 0.006 3 229 25 25 PHE HZ H 7.120 0.006 1 230 25 25 PHE CA C 58.247 0.000 1 231 25 25 PHE CB C 39.360 0.002 1 232 26 26 GLU H H 8.068 0.000 1 233 26 26 GLU HA H 4.066 0.001 1 234 26 26 GLU HB2 H 1.907 0.003 2 235 26 26 GLU HB3 H 1.812 0.003 2 236 26 26 GLU HG2 H 2.099 0.004 2 237 26 26 GLU HG3 H 2.099 0.004 2 238 26 26 GLU CA C 57.011 0.000 1 239 26 26 GLU CB C 30.081 0.007 1 240 26 26 GLU CG C 35.686 0.000 1 241 27 27 ARG H H 7.976 0.001 1 242 27 27 ARG HA H 4.095 0.000 1 243 27 27 ARG HB2 H 1.724 0.001 2 244 27 27 ARG HB3 H 1.595 0.000 2 245 27 27 ARG HG2 H 1.481 0.002 2 246 27 27 ARG HG3 H 1.217 0.000 2 247 27 27 ARG HD2 H 3.031 0.004 2 248 27 27 ARG HD3 H 3.031 0.004 2 249 27 27 ARG HE H 7.233 0.001 1 250 27 27 ARG CA C 56.260 0.000 1 251 27 27 ARG CB C 30.799 0.010 1 252 27 27 ARG CG C 27.252 0.000 1 253 27 27 ARG CD C 43.442 0.000 1 254 28 28 ALA H H 8.012 0.001 1 255 28 28 ALA HA H 4.171 0.004 1 256 28 28 ALA HB H 1.215 0.005 1 257 28 28 ALA CA C 52.581 0.000 1 258 28 28 ALA CB C 19.382 0.000 1 259 29 29 THR H H 7.723 0.002 1 260 29 29 THR HA H 4.112 0.003 1 261 29 29 THR HB H 3.995 0.004 1 262 29 29 THR HG2 H 0.949 0.001 0 263 29 29 THR CA C 61.661 0.000 1 264 29 29 THR CB C 70.032 0.000 1 265 29 29 THR CG2 C 21.441 0.000 1 266 30 30 PHE H H 7.600 0.003 1 267 30 30 PHE HA H 4.280 0.001 1 268 30 30 PHE HB2 H 3.013 0.004 2 269 30 30 PHE HB3 H 2.822 0.002 2 270 30 30 PHE HD1 H 7.108 0.004 3 271 30 30 PHE HD2 H 7.108 0.004 3 272 30 30 PHE HE1 H 7.127 0.001 3 273 30 30 PHE HE2 H 7.127 0.001 3 274 30 30 PHE CA C 59.147 0.000 1 275 30 30 PHE CB C 40.334 0.000 1 276 30 30 PHE CE1 C 131.957 0.000 3 277 30 30 PHE CE2 C 132.065 0.000 3 stop_ save_