data_19181 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, and 15N Chemical Shift Assignments for mycoloylated PorH in DMSO solution ; _BMRB_accession_number 19181 _BMRB_flat_file_name bmr19181.str _Entry_type original _Submission_date 2013-04-19 _Accession_date 2013-04-19 _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 Saurel Olivier P. . 2 Demange Pascal . . 3 Rath Parth . . 4 Tropis Maryelle . . 5 Daffe Mamadou . . 6 MILON Alain . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 295 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-09 update BMRB 'update entry citation' 2013-09-25 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR localization of the O-mycoloylation on PorH, a channel forming peptide from Corynebacterium glutamicum.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24100136 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rath Parthasarathi . . 2 Saurel Olivier . . 3 Tropis Maryelle . . 4 Daffe Mamadou . . 5 Demange Pascal . . 6 Milon Alain . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full 'FEBS letters' _Journal_volume 587 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3687 _Page_last 3691 _Year 2013 _Details . loop_ _Keyword 'ion channel' 'Mycolic acid' 'post translational modification' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PorH _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PorH $PorH stop_ _System_molecular_weight . _System_physical_state unfolded _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PorH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PorH _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; MDLSLLKETLGNYETFGGNI GTALQSIPTLLDSILNFFDN FGDLADTTGENLDNFSSIEG RASRGSHHHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ASP 3 3 LEU 4 4 SER 5 5 LEU 6 6 LEU 7 7 LYS 8 8 GLU 9 9 THR 10 10 LEU 11 11 GLY 12 12 ASN 13 13 TYR 14 14 GLU 15 15 THR 16 16 PHE 17 17 GLY 18 18 GLY 19 19 ASN 20 20 ILE 21 21 GLY 22 22 THR 23 23 ALA 24 24 LEU 25 25 GLN 26 26 SER 27 27 ILE 28 28 PRO 29 29 THR 30 30 LEU 31 31 LEU 32 32 ASP 33 33 SER 34 34 ILE 35 35 LEU 36 36 ASN 37 37 PHE 38 38 PHE 39 39 ASP 40 40 ASN 41 41 PHE 42 42 GLY 43 43 ASP 44 44 LEU 45 45 ALA 46 46 ASP 47 47 THR 48 48 THR 49 49 GLY 50 50 GLU 51 51 ASN 52 52 LEU 53 53 ASP 54 54 ASN 55 55 PHE 56 56 SER 57 57 SER 58 58 ILE 59 59 GLU 60 60 GLY 61 61 ARG 62 62 ALA 63 63 SER 64 64 ARG 65 65 GLY 66 66 SER 67 67 HIS 68 68 HIS 69 69 HIS 70 70 HIS 71 71 HIS 72 72 HIS 73 73 HIS 74 74 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-25 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 EMBL CAF20738 "hypothetical protein predicted by Glimmer/Critica [Corynebacterium glutamicum ATCC 13032]" 77.03 57 100.00 100.00 1.56e-30 EMBL CAI39424 "cation-specific porin [Corynebacterium glutamicum]" 77.03 57 100.00 100.00 1.56e-30 GB AGT06429 "porin, cation-specific [Corynebacterium glutamicum MB001]" 77.03 57 100.00 100.00 1.56e-30 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PorH 'High GC Gram+' 1718 Bacteria . corynebacterium glutamicum 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 $PorH 'recombinant technology' . C. "glutamicum PorA PorH" . pXMJ19-PorHCHis 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 $PorH 1 mM '[U-99% 15N]' 'mycolic acid' 1 mM 'natural abundance' DMSO 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . 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_ ############################# # 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_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Internal reference of Chemical shift: DMSO methyl at 2.54 ppm' 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 0.0 internal direct . . . 1.0 'liquid anhydrous ammonia' N 15 nitrogen ppm 0.0 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-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PorH _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 2 2 ASP H H 8.205 0.02 1 2 2 2 ASP HA H 4.543 0.02 1 3 2 2 ASP HB2 H 2.655 0.02 2 4 2 2 ASP HB3 H 2.338 0.02 2 5 2 2 ASP N N 119.791 0.3 1 6 3 3 LEU H H 8.488 0.02 1 7 3 3 LEU HA H 4.149 0.02 1 8 3 3 LEU HB2 H 1.589 0.02 1 9 3 3 LEU HB3 H 1.589 0.02 1 10 3 3 LEU HG H 1.72 0.02 1 11 3 3 LEU HD1 H 0.87 0.02 1 12 3 3 LEU HD2 H 0.87 0.02 1 13 3 3 LEU N N 122.628 0.3 1 14 4 4 SER H H 8.78 0.02 1 15 4 4 SER HA H 4.087 0.02 1 16 4 4 SER HB2 H 3.771 0.02 2 17 4 4 SER HB3 H 3.66 0.02 2 18 4 4 SER N N 114.595 0.3 1 19 5 5 LEU H H 7.868 0.02 1 20 5 5 LEU HA H 4.147 0.02 1 21 5 5 LEU HB2 H 1.578 0.02 1 22 5 5 LEU HB3 H 1.578 0.02 1 23 5 5 LEU HG H 1.689 0.02 1 24 5 5 LEU HD1 H 0.89 0.02 1 25 5 5 LEU HD2 H 0.89 0.02 1 26 5 5 LEU N N 117.843 0.3 1 27 6 6 LEU H H 7.886 0.02 1 28 6 6 LEU HA H 4.276 0.02 1 29 6 6 LEU HB2 H 1.5 0.02 1 30 6 6 LEU HB3 H 1.5 0.02 1 31 6 6 LEU HD1 H 0.887 0.02 1 32 6 6 LEU HD2 H 0.887 0.02 1 33 6 6 LEU N N 116.886 0.3 1 34 7 7 LYS H H 7.705 0.02 1 35 7 7 LYS HA H 4.437 0.02 1 36 7 7 LYS HB2 H 1.69 0.02 1 37 7 7 LYS HB3 H 1.69 0.02 1 38 7 7 LYS HG2 H 1.564 0.02 1 39 7 7 LYS HG3 H 1.564 0.02 1 40 7 7 LYS HD2 H 1.51 0.02 1 41 7 7 LYS HD3 H 1.51 0.02 1 42 7 7 LYS HE2 H 2.448 0.02 1 43 7 7 LYS HE3 H 2.448 0.02 1 44 7 7 LYS N N 117.791 0.3 1 45 8 8 GLU H H 8.612 0.02 1 46 8 8 GLU HA H 4.559 0.02 1 47 8 8 GLU HB2 H 2.607 0.02 2 48 8 8 GLU HB3 H 2.534 0.02 2 49 8 8 GLU N N 116.749 0.3 1 50 9 9 THR H H 7.725 0.02 1 51 9 9 THR HA H 4.194 0.02 1 52 9 9 THR HB H 4.076 0.02 1 53 9 9 THR N N 110.083 0.3 1 54 10 10 LEU H H 8.109 0.02 1 55 10 10 LEU HA H 4.296 0.02 1 56 10 10 LEU HB2 H 1.607 0.02 1 57 10 10 LEU HB3 H 1.607 0.02 1 58 10 10 LEU HG H 1.577 0.02 1 59 10 10 LEU HD1 H 0.861 0.02 1 60 10 10 LEU HD2 H 0.861 0.02 1 61 10 10 LEU N N 119.313 0.3 1 62 11 11 GLY H H 8.392 0.02 1 63 11 11 GLY HA2 H 3.744 0.02 1 64 11 11 GLY HA3 H 3.744 0.02 1 65 11 11 GLY N N 105.332 0.3 1 66 12 12 ASN H H 8.317 0.02 1 67 12 12 ASN HA H 4.577 0.02 1 68 12 12 ASN HB2 H 2.559 0.02 2 69 12 12 ASN HB3 H 2.416 0.02 2 70 12 12 ASN N N 117.638 0.3 1 71 13 13 TYR H H 8.065 0.02 1 72 13 13 TYR HA H 4.344 0.02 1 73 13 13 TYR HB2 H 2.976 0.02 2 74 13 13 TYR HB3 H 2.818 0.02 2 75 13 13 TYR N N 116.383 0.3 1 76 14 14 GLU H H 8.675 0.02 1 77 14 14 GLU HA H 4.175 0.02 1 78 14 14 GLU HB2 H 2.128 0.02 2 79 14 14 GLU HB3 H 1.889 0.02 2 80 14 14 GLU N N 118.903 0.3 1 81 15 15 THR H H 7.693 0.02 1 82 15 15 THR HA H 4.127 0.02 1 83 15 15 THR HB H 3.989 0.02 1 84 15 15 THR HG2 H 0.938 0.02 1 85 15 15 THR N N 110.672 0.3 1 86 16 16 PHE H H 8.066 0.02 1 87 16 16 PHE HA H 4.496 0.02 1 88 16 16 PHE HB2 H 3.136 0.02 2 89 16 16 PHE HB3 H 2.935 0.02 2 90 16 16 PHE N N 118.014 0.3 1 91 17 17 GLY H H 8.28 0.02 1 92 17 17 GLY HA2 H 3.756 0.02 1 93 17 17 GLY HA3 H 3.756 0.02 1 94 17 17 GLY N N 106.118 0.3 1 95 18 18 GLY H H 8.003 0.02 1 96 18 18 GLY HA2 H 3.755 0.02 1 97 18 18 GLY HA3 H 3.755 0.02 1 98 18 18 GLY N N 105.161 0.3 1 99 19 19 ASN H H 8.179 0.02 1 100 19 19 ASN HA H 4.641 0.02 1 101 19 19 ASN HB2 H 2.603 0.02 2 102 19 19 ASN HB3 H 2.521 0.02 2 103 19 19 ASN N N 117.228 0.3 1 104 20 20 ILE H H 7.868 0.02 1 105 20 20 ILE HA H 4.158 0.02 1 106 20 20 ILE HB H 1.806 0.02 1 107 20 20 ILE HG12 H 1.485 0.02 2 108 20 20 ILE HG13 H 1.132 0.02 2 109 20 20 ILE N N 115.76 0.3 1 110 21 21 GLY H H 8.242 0.02 1 111 21 21 GLY HA2 H 3.79 0.02 1 112 21 21 GLY HA3 H 3.79 0.02 1 113 21 21 GLY N N 108.067 0.3 1 114 22 22 THR H H 7.703 0.02 1 115 22 22 THR HA H 4.273 0.02 1 116 22 22 THR HB H 4.002 0.02 1 117 22 22 THR HG2 H 1.068 0.02 1 118 22 22 THR N N 110.562 0.3 1 119 23 23 ALA H H 8.015 0.02 1 120 23 23 ALA HA H 4.312 0.02 1 121 23 23 ALA HB H 1.264 0.02 1 122 23 23 ALA N N 122.389 0.3 1 123 24 24 LEU H H 7.889 0.02 1 124 24 24 LEU HA H 4.252 0.02 1 125 24 24 LEU HB2 H 1.51 0.02 1 126 24 24 LEU HB3 H 1.51 0.02 1 127 24 24 LEU HG H 1.646 0.02 1 128 24 24 LEU HD1 H 0.885 0.02 1 129 24 24 LEU HD2 H 0.885 0.02 1 130 24 24 LEU N N 117.33 0.3 1 131 25 25 GLN H H 7.872 0.02 1 132 25 25 GLN HA H 4.264 0.02 1 133 25 25 GLN HB2 H 1.925 0.02 2 134 25 25 GLN HB3 H 1.802 0.02 2 135 25 25 GLN HG2 H 2.134 0.02 1 136 25 25 GLN HG3 H 2.134 0.02 1 137 25 25 GLN N N 116.886 0.3 1 138 26 26 SER H H 7.906 0.02 1 139 26 26 SER HA H 4.334 0.02 1 140 26 26 SER HB2 H 3.591 0.02 1 141 26 26 SER HB3 H 3.591 0.02 1 142 26 26 SER N N 113.98 0.3 1 143 27 27 ILE H H 7.74 0.02 1 144 27 27 ILE HA H 4.433 0.02 1 145 27 27 ILE HB H 1.771 0.02 1 146 27 27 ILE HG12 H 1.538 0.02 2 147 27 27 ILE HG13 H 1.538 0.02 1 148 27 27 ILE HD1 H 0.903 0.02 1 149 27 27 ILE N N 118.356 0.3 1 150 29 29 THR H H 8.205 0.02 1 151 29 29 THR HA H 4.347 0.02 1 152 29 29 THR HB H 4.124 0.02 1 153 29 29 THR HG2 H 1.109 0.02 1 154 29 29 THR N N 110.494 0.3 1 155 30 30 LEU H H 7.79 0.02 1 156 30 30 LEU HA H 4.185 0.02 1 157 30 30 LEU HB2 H 1.586 0.02 1 158 30 30 LEU HB3 H 1.586 0.02 1 159 30 30 LEU HG H 1.572 0.02 1 160 30 30 LEU HD1 H 0.864 0.02 1 161 30 30 LEU HD2 H 0.864 0.02 1 162 30 30 LEU N N 117.228 0.3 1 163 31 31 LEU H H 7.909 0.02 1 164 31 31 LEU HA H 4.247 0.02 1 165 31 31 LEU HB2 H 1.504 0.02 1 166 31 31 LEU HB3 H 1.504 0.02 1 167 31 31 LEU HG H 1.611 0.02 1 168 31 31 LEU HD1 H 0.843 0.02 1 169 31 31 LEU HD2 H 0.843 0.02 1 170 31 31 LEU N N 117.535 0.3 1 171 32 32 ASP H H 7.773 0.02 1 172 32 32 ASP HA H 4.435 0.02 1 173 32 32 ASP HB2 H 2.414 0.02 1 174 32 32 ASP HB3 H 2.414 0.02 1 175 32 32 ASP N N 117.672 0.3 1 176 33 33 SER H H 8.167 0.02 1 177 33 33 SER HA H 4.318 0.02 1 178 33 33 SER HB2 H 3.717 0.02 2 179 33 33 SER HB3 H 3.604 0.02 2 180 33 33 SER N N 113.126 0.3 1 181 34 34 ILE H H 7.99 0.02 1 182 34 34 ILE HA H 4.273 0.02 1 183 34 34 ILE HB H 1.67 0.02 1 184 34 34 ILE HG12 H 1.543 0.02 2 185 34 34 ILE HG13 H 1.208 0.02 2 186 34 34 ILE HD1 H 0.89 0.02 1 187 34 34 ILE N N 119.347 0.3 1 188 35 35 LEU H H 8.232 0.02 1 189 35 35 LEU HA H 4.198 0.02 1 190 35 35 LEU HB2 H 1.557 0.02 1 191 35 35 LEU HB3 H 1.557 0.02 1 192 35 35 LEU HD1 H 0.837 0.02 1 193 35 35 LEU HD2 H 0.837 0.02 1 194 35 35 LEU N N 118.15 0.3 1 195 36 36 ASN H H 7.952 0.02 1 196 36 36 ASN HA H 4.472 0.02 1 197 36 36 ASN HB2 H 2.456 0.02 1 198 36 36 ASN HB3 H 2.456 0.02 1 199 36 36 ASN N N 117.022 0.3 1 200 37 37 PHE H H 8.329 0.02 1 201 37 37 PHE HA H 4.46 0.02 1 202 37 37 PHE HB2 H 3.009 0.02 2 203 37 37 PHE HB3 H 2.857 0.02 2 204 37 37 PHE N N 117.469 0.3 1 205 38 38 PHE H H 7.859 0.02 1 206 38 38 PHE HA H 4.155 0.02 1 207 38 38 PHE HB2 H 3.072 0.02 2 208 38 38 PHE HB3 H 2.867 0.02 2 209 38 38 PHE N N 122.633 0.3 1 210 39 39 ASP H H 8.071 0.02 1 211 39 39 ASP HA H 4.339 0.02 1 212 39 39 ASP HB2 H 2.975 0.02 1 213 39 39 ASP HB3 H 2.975 0.02 1 214 39 39 ASP N N 116.383 0.3 1 215 40 40 ASN H H 8.209 0.02 1 216 40 40 ASN HA H 4.467 0.02 1 217 40 40 ASN HB2 H 2.912 0.02 1 218 40 40 ASN HB3 H 2.912 0.02 1 219 40 40 ASN N N 118.404 0.3 1 220 41 41 PHE H H 8.507 0.02 1 221 41 41 PHE HA H 4.385 0.02 1 222 41 41 PHE HB2 H 3.117 0.02 2 223 41 41 PHE HB3 H 2.991 0.02 2 224 41 41 PHE N N 115.894 0.3 1 225 42 42 GLY H H 8.617 0.02 1 226 42 42 GLY HA2 H 3.782 0.02 2 227 42 42 GLY HA3 H 3.61 0.02 2 228 42 42 GLY N N 106.563 0.3 1 229 43 43 ASP H H 7.877 0.02 1 230 43 43 ASP HA H 4.549 0.02 1 231 43 43 ASP HB2 H 2.564 0.02 2 232 43 43 ASP HB3 H 2.442 0.02 2 233 43 43 ASP N N 115.792 0.3 1 234 44 44 LEU H H 7.882 0.02 1 235 44 44 LEU HA H 4.258 0.02 1 236 44 44 LEU HB2 H 1.64 0.02 2 237 44 44 LEU HB3 H 1.503 0.02 2 238 44 44 LEU HD1 H 0.86 0.02 1 239 44 44 LEU HD2 H 0.86 0.02 1 240 44 44 LEU N N 117.274 0.3 1 241 45 45 ALA H H 8.011 0.02 1 242 45 45 ALA HA H 4.302 0.02 1 243 45 45 ALA HB H 1.262 0.02 1 244 45 45 ALA N N 122.342 0.3 1 245 46 46 ASP H H 8.178 0.02 1 246 46 46 ASP HA H 4.621 0.02 1 247 46 46 ASP HB2 H 2.592 0.02 2 248 46 46 ASP HB3 H 2.525 0.02 2 249 46 46 ASP N N 117.226 0.3 1 250 47 47 THR H H 8.085 0.02 1 251 47 47 THR HA H 4.142 0.02 1 252 47 47 THR HG2 H 1.096 0.02 1 253 47 47 THR N N 112.203 0.3 1 254 48 48 THR H H 8.257 0.02 1 255 48 48 THR HA H 4.19 0.02 1 256 48 48 THR HG2 H 1.106 0.02 1 257 48 48 THR N N 110.323 0.3 1 258 49 49 GLY H H 8.438 0.02 1 259 49 49 GLY HA2 H 3.9 0.02 2 260 49 49 GLY HA3 H 3.569 0.02 2 261 49 49 GLY N N 108.306 0.3 1 262 50 50 GLU H H 8.623 0.02 1 263 50 50 GLU HA H 4.122 0.02 1 264 50 50 GLU HB2 H 2.102 0.02 2 265 50 50 GLU HB3 H 2.102 0.02 1 266 50 50 GLU HG2 H 1.815 0.02 1 267 50 50 GLU HG3 H 1.815 0.02 1 268 50 50 GLU N N 119.244 0.3 1 269 51 51 ASN H H 8.57 0.02 1 270 51 51 ASN HA H 4.191 0.02 1 271 51 51 ASN HB2 H 2.159 0.02 2 272 51 51 ASN HB3 H 1.915 0.02 2 273 51 51 ASN N N 118.971 0.3 1 274 53 53 ASP H H 8.472 0.02 1 275 53 53 ASP HA H 4.481 0.02 1 276 53 53 ASP HB2 H 2.509 0.02 1 277 53 53 ASP HB3 H 2.509 0.02 1 278 53 53 ASP N N 117.994 0.3 1 279 54 54 ASN H H 8.148 0.02 1 280 54 54 ASN HA H 4.487 0.02 1 281 54 54 ASN HB2 H 2.417 0.02 1 282 54 54 ASN HB3 H 2.417 0.02 1 283 54 54 ASN N N 117.398 0.3 1 284 55 55 PHE H H 8.454 0.02 1 285 55 55 PHE HA H 4.412 0.02 1 286 55 55 PHE HB2 H 3.099 0.02 2 287 55 55 PHE HB3 H 2.986 0.02 2 288 55 55 PHE N N 116.236 0.3 1 289 56 56 SER H H 8.631 0.02 1 290 56 56 SER HA H 4.481 0.02 1 291 56 56 SER HB2 H 4.265 0.02 1 292 56 56 SER HB3 H 4.265 0.02 1 293 56 56 SER N N 111.998 0.3 1 294 57 57 SER H H 8.01 0.02 1 295 57 57 SER HA H 4.416 0.02 1 296 57 57 SER HB2 H 3.678 0.02 1 297 57 57 SER HB3 H 3.678 0.02 1 298 57 57 SER N N 114.219 0.3 1 299 58 58 ILE H H 7.923 0.02 1 300 58 58 ILE HA H 4.215 0.02 1 301 58 58 ILE HB H 1.503 0.02 1 302 58 58 ILE N N 117.508 0.3 1 303 59 59 GLU H H 8.293 0.02 1 304 59 59 GLU HA H 4.214 0.02 1 305 59 59 GLU HB2 H 2.085 0.02 2 306 59 59 GLU HB3 H 1.887 0.02 2 307 59 59 GLU N N 121.876 0.3 1 308 60 60 GLY H H 8.302 0.02 1 309 60 60 GLY HA2 H 3.994 0.02 2 310 60 60 GLY HA3 H 3.535 0.02 2 311 60 60 GLY N N 108.887 0.3 1 312 61 61 ARG H H 8.446 0.02 1 313 61 61 ARG HA H 4.217 0.02 1 314 61 61 ARG HB2 H 1.74 0.02 1 315 61 61 ARG HB3 H 1.74 0.02 1 316 61 61 ARG HG2 H 1.535 0.02 1 317 61 61 ARG HD2 H 3.009 0.02 1 318 61 61 ARG HD3 H 3.009 0.02 1 319 61 61 ARG N N 117.998 0.3 1 320 62 62 ALA H H 8.16 0.02 1 321 62 62 ALA HA H 4.275 0.02 1 322 62 62 ALA HB H 1.253 0.02 1 323 62 62 ALA N N 120.201 0.3 1 324 63 63 SER H H 7.913 0.02 1 325 63 63 SER HA H 4.303 0.02 1 326 63 63 SER HB2 H 3.658 0.02 1 327 63 63 SER HB3 H 3.658 0.02 1 328 63 63 SER N N 111.485 0.3 1 329 64 64 ARG H H 8.137 0.02 1 330 64 64 ARG HA H 4.29 0.02 1 331 64 64 ARG HB2 H 1.789 0.02 1 332 64 64 ARG HB3 H 1.789 0.02 1 333 64 64 ARG HG2 H 1.602 0.02 1 334 64 64 ARG HG3 H 1.602 0.02 1 335 64 64 ARG HD2 H 3.062 0.02 1 336 64 64 ARG HD3 H 3.062 0.02 1 337 64 64 ARG N N 119.269 0.3 1 338 65 65 GLY H H 8.3 0.02 1 339 65 65 GLY HA2 H 3.798 0.02 1 340 65 65 GLY HA3 H 3.798 0.02 1 341 65 65 GLY N N 105.708 0.3 1 342 66 66 SER H H 8.1 0.02 1 343 66 66 SER HA H 4.328 0.02 1 344 66 66 SER HB2 H 3.633 0.02 1 345 66 66 SER HB3 H 3.633 0.02 1 346 66 66 SER N N 113.331 0.3 1 347 67 67 HIS H H 8.312 0.02 1 348 67 67 HIS HA H 4.429 0.02 1 349 67 67 HIS HB2 H 2.931 0.02 2 350 67 67 HIS HB3 H 2.864 0.02 2 351 67 67 HIS N N 119.073 0.3 1 352 68 68 HIS H H 8.088 0.02 1 353 68 68 HIS HA H 4.391 0.02 1 354 68 68 HIS HB2 H 2.925 0.02 2 355 68 68 HIS HB3 H 2.794 0.02 2 356 68 68 HIS N N 117.228 0.3 1 357 69 69 HIS H H 8.06 0.02 1 358 69 69 HIS HA H 4.583 0.02 1 359 69 69 HIS HB2 H 3.067 0.02 2 360 69 69 HIS HB3 H 2.838 0.02 2 361 69 69 HIS N N 116.384 0.3 1 stop_ save_