data_34358 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of LSR2 binding domain. ; _BMRB_accession_number 34358 _BMRB_flat_file_name bmr34358.str _Entry_type original _Submission_date 2019-01-30 _Accession_date 2019-01-30 _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 Barthe P. . . 2 Cohen-Gonsaud M. . . 3 Mukamolova G. V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 257 "15N chemical shifts" 53 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-16 update BMRB 'update entry citation' 2019-10-03 original author 'original release' stop_ _Original_release_date 2019-09-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Protein kinase B controls Mycobacterium tuberculosis growth via phosphorylation of the transcriptional regulator Lsr2 at threonine 112 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31562654 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Alqaseer Kawther . . 2 Turapov Obolbek . . 3 Barthe Philippe . . 4 Jagatia Heena . . 5 'De Visch' Angelique . . 6 Roumestand Christian . . 7 Wegrzyn Malgorzata . . 8 Bartek Iona L. . 9 Voskuil Martin I. . 10 O'Hare Helen M. . 11 Ajuh Paul . . 12 Bottrill Andrew R. . 13 Witney Adam A. . 14 Cohen-Gonsaud Martin . . 15 Waddell Simon J. . 16 Mukamolova Galina V. . stop_ _Journal_abbreviation 'Mol. Microbiol.' _Journal_name_full 'Molecular microbiology' _Journal_volume 112 _Journal_issue 6 _Journal_ISSN 1365-2958 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1847 _Page_last 1862 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Nucleoid-associated protein Lsr2' _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 5396.921 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; GHMSGSGRGRGAIDREQSAA IREWARRNGHNVSTRGRIPA DVIDAYHAAT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 63 GLY 2 64 HIS 3 65 MET 4 66 SER 5 67 GLY 6 68 SER 7 69 GLY 8 70 ARG 9 71 GLY 10 72 ARG 11 73 GLY 12 74 ALA 13 75 ILE 14 76 ASP 15 77 ARG 16 78 GLU 17 79 GLN 18 80 SER 19 81 ALA 20 82 ALA 21 83 ILE 22 84 ARG 23 85 GLU 24 86 TRP 25 87 ALA 26 88 ARG 27 89 ARG 28 90 ASN 29 91 GLY 30 92 HIS 31 93 ASN 32 94 VAL 33 95 SER 34 96 THR 35 97 ARG 36 98 GLY 37 99 ARG 38 100 ILE 39 101 PRO 40 102 ALA 41 103 ASP 42 104 VAL 43 105 ILE 44 106 ASP 45 107 ALA 46 108 TYR 47 109 HIS 48 110 ALA 49 111 ALA 50 112 THR 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 'Mycobacterium tuberculosis' 83332 Bacteria . Mycobacterium tuberculosis 'lsr2, Rv3597c, MTCY07H7B.25' 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 solution _Details '0.5 mM [U-15N] LSR2 protein, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM [U-15N] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-15N] LSR2 protein, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM [U-15N] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 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_ save_software_3 _Saveframe_category software _Name CINDY _Version . loop_ _Vendor _Address _Electronic_address Padilla . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Gifa _Version . loop_ _Vendor _Address _Electronic_address Delsuc . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 'ionic strength' 150 . mM pH 6.8 . pH pressure 1 . bar temperature 293 . 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 H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal 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 1H-15N NOESY' '3D 1H-15N TOCSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 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 65 3 MET HA H 4.507 0.000 . 2 65 3 MET HB2 H 1.970 0.000 . 3 65 3 MET HB3 H 2.071 0.000 . 4 65 3 MET HG2 H 2.425 0.000 . 5 65 3 MET HG3 H 2.518 0.000 . 6 66 4 SER H H 8.475 0.000 . 7 66 4 SER HA H 4.441 0.000 . 8 66 4 SER HB2 H 3.863 0.000 . 9 66 4 SER HB3 H 3.891 0.000 . 10 66 4 SER N N 117.740 0.000 . 11 67 5 GLY H H 8.589 0.000 . 12 67 5 GLY HA2 H 4.030 0.000 . 13 67 5 GLY HA3 H 3.992 0.000 . 14 67 5 GLY N N 111.410 0.000 . 15 68 6 SER H H 8.368 0.000 . 16 68 6 SER HA H 4.439 0.000 . 17 68 6 SER HB2 H 3.870 0.000 . 18 68 6 SER HB3 H 3.903 0.000 . 19 68 6 SER N N 115.850 0.000 . 20 69 7 GLY H H 8.588 0.000 . 21 69 7 GLY HA2 H 4.014 0.000 . 22 69 7 GLY HA3 H 3.973 0.000 . 23 69 7 GLY N N 111.160 0.000 . 24 70 8 ARG H H 8.260 0.000 . 25 70 8 ARG HA H 4.317 0.000 . 26 70 8 ARG HB2 H 1.757 0.000 . 27 70 8 ARG HB3 H 1.863 0.000 . 28 70 8 ARG HG2 H 1.599 0.000 . 29 70 8 ARG HG3 H 1.721 0.000 . 30 70 8 ARG HD2 H 3.145 0.000 . 31 70 8 ARG HD3 H 3.170 0.000 . 32 70 8 ARG N N 120.570 0.000 . 33 71 9 GLY H H 8.554 0.000 . 34 71 9 GLY HA2 H 3.974 0.000 . 35 71 9 GLY HA3 H 3.939 0.000 . 36 71 9 GLY N N 110.120 0.000 . 37 72 10 ARG H H 8.340 0.000 . 38 72 10 ARG HA H 4.309 0.000 . 39 72 10 ARG HB2 H 1.764 0.000 . 40 72 10 ARG HB3 H 1.873 0.000 . 41 72 10 ARG HG2 H 1.609 0.000 . 42 72 10 ARG HG3 H 1.734 0.000 . 43 72 10 ARG HD2 H 3.142 0.000 . 44 72 10 ARG HD3 H 3.160 0.000 . 45 72 10 ARG N N 120.740 0.000 . 46 73 11 GLY H H 8.539 0.000 . 47 73 11 GLY HA2 H 3.972 0.000 . 48 73 11 GLY HA3 H 3.929 0.000 . 49 73 11 GLY N N 109.960 0.000 . 50 74 12 ALA H H 8.169 0.000 . 51 74 12 ALA HA H 4.320 0.000 . 52 74 12 ALA HB H 1.370 0.000 . 53 74 12 ALA N N 124.050 0.000 . 54 75 13 ILE H H 8.144 0.000 . 55 75 13 ILE HA H 4.171 0.000 . 56 75 13 ILE HB H 1.863 0.000 . 57 75 13 ILE HG12 H 1.487 0.000 . 58 75 13 ILE HG13 H 1.198 0.000 . 59 75 13 ILE HG2 H 0.884 0.000 . 60 75 13 ILE HD1 H 0.825 0.000 . 61 75 13 ILE N N 119.800 0.000 . 62 76 14 ASP H H 8.312 0.000 . 63 76 14 ASP HA H 4.627 0.000 . 64 76 14 ASP HB2 H 2.736 0.000 . 65 76 14 ASP HB3 H 2.877 0.000 . 66 76 14 ASP N N 124.480 0.000 . 67 77 15 ARG H H 8.456 0.000 . 68 77 15 ARG HA H 4.160 0.000 . 69 77 15 ARG HB2 H 1.876 0.000 . 70 77 15 ARG HB3 H 1.923 0.000 . 71 77 15 ARG HG2 H 1.664 0.000 . 72 77 15 ARG HG3 H 1.749 0.000 . 73 77 15 ARG HD2 H 3.201 0.000 . 74 77 15 ARG HD3 H 3.226 0.000 . 75 77 15 ARG N N 121.170 0.000 . 76 78 16 GLU H H 8.434 0.000 . 77 78 16 GLU HA H 4.200 0.000 . 78 78 16 GLU HB2 H 2.099 0.000 . 79 78 16 GLU HB3 H 2.137 0.000 . 80 78 16 GLU HG2 H 2.312 0.000 . 81 78 16 GLU HG3 H 2.350 0.000 . 82 78 16 GLU N N 121.030 0.000 . 83 79 17 GLN H H 8.556 0.000 . 84 79 17 GLN HA H 4.257 0.000 . 85 79 17 GLN HB2 H 2.099 0.000 . 86 79 17 GLN HB3 H 2.140 0.000 . 87 79 17 GLN HG2 H 2.357 0.000 . 88 79 17 GLN HG3 H 2.490 0.000 . 89 79 17 GLN HE21 H 7.595 0.000 . 90 79 17 GLN HE22 H 6.978 0.000 . 91 79 17 GLN N N 121.170 0.000 . 92 79 17 GLN NE2 N 112.170 0.000 . 93 80 18 SER H H 8.354 0.000 . 94 80 18 SER HA H 3.983 0.000 . 95 80 18 SER HB2 H 3.861 0.000 . 96 80 18 SER HB3 H 3.889 0.000 . 97 80 18 SER N N 115.200 0.000 . 98 81 19 ALA H H 8.019 0.000 . 99 81 19 ALA HA H 4.126 0.000 . 100 81 19 ALA HB H 1.523 0.000 . 101 81 19 ALA N N 123.710 0.000 . 102 82 20 ALA H H 7.872 0.000 . 103 82 20 ALA HA H 4.229 0.000 . 104 82 20 ALA HB H 1.548 0.000 . 105 82 20 ALA N N 121.690 0.000 . 106 83 21 ILE H H 8.117 0.000 . 107 83 21 ILE HA H 3.239 0.000 . 108 83 21 ILE HB H 1.546 0.000 . 109 83 21 ILE HG12 H 1.135 0.000 . 110 83 21 ILE HG13 H -0.820 0.000 . 111 83 21 ILE HG2 H 0.578 0.000 . 112 83 21 ILE HD1 H 0.491 0.000 . 113 83 21 ILE N N 120.360 0.000 . 114 84 22 ARG H H 8.239 0.000 . 115 84 22 ARG HA H 3.815 0.000 . 116 84 22 ARG HB2 H 1.829 0.000 . 117 84 22 ARG HB3 H 1.898 0.000 . 118 84 22 ARG HG2 H 1.406 0.000 . 119 84 22 ARG HG3 H 1.435 0.000 . 120 84 22 ARG HD2 H 3.143 0.000 . 121 84 22 ARG HD3 H 3.327 0.000 . 122 84 22 ARG HE H 7.287 0.000 . 123 84 22 ARG N N 119.930 0.000 . 124 84 22 ARG NE N 84.510 0.000 . 125 85 23 GLU H H 8.054 0.000 . 126 85 23 GLU HA H 4.186 0.000 . 127 85 23 GLU HB2 H 2.117 0.000 . 128 85 23 GLU HB3 H 2.158 0.000 . 129 85 23 GLU HG2 H 2.369 0.000 . 130 85 23 GLU HG3 H 2.411 0.000 . 131 85 23 GLU N N 119.450 0.000 . 132 86 24 TRP H H 8.155 0.000 . 133 86 24 TRP HA H 4.059 0.000 . 134 86 24 TRP HB2 H 3.557 0.000 . 135 86 24 TRP HB3 H 3.677 0.000 . 136 86 24 TRP HD1 H 7.400 0.000 . 137 86 24 TRP HE1 H 10.230 0.000 . 138 86 24 TRP HE3 H 7.458 0.000 . 139 86 24 TRP HZ2 H 7.350 0.000 . 140 86 24 TRP HZ3 H 6.793 0.000 . 141 86 24 TRP HH2 H 7.040 0.000 . 142 86 24 TRP N N 120.960 0.000 . 143 86 24 TRP NE1 N 131.370 0.000 . 144 87 25 ALA H H 9.383 0.000 . 145 87 25 ALA HA H 3.589 0.000 . 146 87 25 ALA HB H 1.583 0.000 . 147 87 25 ALA N N 123.150 0.000 . 148 88 26 ARG H H 7.935 0.000 . 149 88 26 ARG HA H 4.155 0.000 . 150 88 26 ARG HB2 H 1.945 0.000 . 151 88 26 ARG HB3 H 1.985 0.000 . 152 88 26 ARG HG2 H 1.722 0.000 . 153 88 26 ARG HG3 H 1.800 0.000 . 154 88 26 ARG HD2 H 3.217 0.000 . 155 88 26 ARG HD3 H 3.241 0.000 . 156 88 26 ARG HE H 7.442 0.000 . 157 88 26 ARG N N 117.520 0.000 . 158 88 26 ARG NE N 84.100 0.000 . 159 89 27 ARG H H 7.687 0.000 . 160 89 27 ARG HA H 4.169 0.000 . 161 89 27 ARG HB2 H 1.753 0.000 . 162 89 27 ARG HB3 H 1.800 0.000 . 163 89 27 ARG HG2 H 1.602 0.000 . 164 89 27 ARG HG3 H 1.640 0.000 . 165 89 27 ARG HD2 H 3.182 0.000 . 166 89 27 ARG HD3 H 3.220 0.000 . 167 89 27 ARG HE H 7.617 0.000 . 168 89 27 ARG N N 118.290 0.000 . 169 89 27 ARG NE N 84.290 0.000 . 170 90 28 ASN H H 7.366 0.000 . 171 90 28 ASN HA H 4.553 0.000 . 172 90 28 ASN HB2 H 1.284 0.000 . 173 90 28 ASN HB3 H 2.377 0.000 . 174 90 28 ASN HD21 H 6.563 0.000 . 175 90 28 ASN HD22 H 6.543 0.000 . 176 90 28 ASN N N 116.100 0.000 . 177 90 28 ASN ND2 N 115.720 0.000 . 178 91 29 GLY H H 7.542 0.000 . 179 91 29 GLY HA2 H 3.814 0.000 . 180 91 29 GLY HA3 H 3.666 0.000 . 181 91 29 GLY N N 106.050 0.000 . 182 92 30 HIS H H 8.008 0.000 . 183 92 30 HIS HA H 4.603 0.000 . 184 92 30 HIS HB2 H 2.728 0.000 . 185 92 30 HIS HB3 H 2.864 0.000 . 186 92 30 HIS HD2 H 6.436 0.000 . 187 92 30 HIS HE1 H 7.770 0.000 . 188 92 30 HIS N N 119.110 0.000 . 189 93 31 ASN H H 8.970 0.000 . 190 93 31 ASN HA H 4.706 0.000 . 191 93 31 ASN HB2 H 2.714 0.000 . 192 93 31 ASN HB3 H 2.829 0.000 . 193 93 31 ASN HD21 H 7.637 0.000 . 194 93 31 ASN HD22 H 6.900 0.000 . 195 93 31 ASN N N 122.780 0.000 . 196 93 31 ASN ND2 N 112.900 0.000 . 197 94 32 VAL H H 8.103 0.000 . 198 94 32 VAL HA H 4.367 0.000 . 199 94 32 VAL HB H 2.133 0.000 . 200 94 32 VAL HG1 H 1.012 0.000 . 201 94 32 VAL HG2 H 0.949 0.000 . 202 94 32 VAL N N 121.860 0.000 . 203 95 33 SER H H 8.766 0.000 . 204 95 33 SER HA H 4.566 0.000 . 205 95 33 SER HB2 H 3.945 0.000 . 206 95 33 SER HB3 H 4.120 0.000 . 207 95 33 SER N N 121.300 0.000 . 208 96 34 THR H H 8.634 0.000 . 209 96 34 THR HA H 4.068 0.000 . 210 96 34 THR HB H 4.263 0.000 . 211 96 34 THR HG2 H 1.275 0.000 . 212 96 34 THR N N 116.730 0.000 . 213 97 35 ARG H H 8.134 0.000 . 214 97 35 ARG HA H 4.462 0.000 . 215 97 35 ARG HB2 H 1.697 0.000 . 216 97 35 ARG HB3 H 1.884 0.000 . 217 97 35 ARG HG2 H 1.561 0.000 . 218 97 35 ARG HG3 H 1.595 0.000 . 219 97 35 ARG HD2 H 3.151 0.000 . 220 97 35 ARG HD3 H 3.179 0.000 . 221 97 35 ARG N N 118.940 0.000 . 222 98 36 GLY H H 8.214 0.000 . 223 98 36 GLY HA2 H 4.023 0.000 . 224 98 36 GLY HA3 H 3.987 0.000 . 225 98 36 GLY N N 109.050 0.000 . 226 99 37 ARG H H 8.392 0.000 . 227 99 37 ARG HA H 4.239 0.000 . 228 99 37 ARG HB2 H 1.706 0.000 . 229 99 37 ARG HB3 H 1.747 0.000 . 230 99 37 ARG HG2 H 1.555 0.000 . 231 99 37 ARG HG3 H 1.596 0.000 . 232 99 37 ARG HD2 H 3.154 0.000 . 233 99 37 ARG HD3 H 3.179 0.000 . 234 99 37 ARG N N 120.490 0.000 . 235 100 38 ILE H H 8.849 0.000 . 236 100 38 ILE HA H 4.192 0.000 . 237 100 38 ILE HB H 1.713 0.000 . 238 100 38 ILE HG12 H 1.767 0.000 . 239 100 38 ILE HG13 H 1.592 0.000 . 240 100 38 ILE HG2 H 0.924 0.000 . 241 100 38 ILE HD1 H 0.817 0.000 . 242 100 38 ILE N N 127.920 0.000 . 243 101 39 PRO HA H 4.409 0.000 . 244 101 39 PRO HB2 H 2.078 0.000 . 245 101 39 PRO HB3 H 2.537 0.000 . 246 101 39 PRO HG2 H 2.109 0.000 . 247 101 39 PRO HG3 H 2.250 0.000 . 248 101 39 PRO HD2 H 3.419 0.000 . 249 101 39 PRO HD3 H 4.217 0.000 . 250 102 40 ALA H H 8.818 0.000 . 251 102 40 ALA HA H 3.953 0.000 . 252 102 40 ALA HB H 1.494 0.000 . 253 102 40 ALA N N 126.200 0.000 . 254 103 41 ASP H H 8.811 0.000 . 255 103 41 ASP HA H 4.400 0.000 . 256 103 41 ASP HB2 H 2.636 0.000 . 257 103 41 ASP HB3 H 2.746 0.000 . 258 103 41 ASP N N 113.870 0.000 . 259 104 42 VAL H H 7.370 0.000 . 260 104 42 VAL HA H 3.501 0.000 . 261 104 42 VAL HB H 2.098 0.000 . 262 104 42 VAL HG1 H 0.883 0.000 . 263 104 42 VAL HG2 H 0.726 0.000 . 264 104 42 VAL N N 122.760 0.000 . 265 105 43 ILE H H 7.387 0.000 . 266 105 43 ILE HA H 3.368 0.000 . 267 105 43 ILE HB H 1.952 0.000 . 268 105 43 ILE HG12 H 1.605 0.000 . 269 105 43 ILE HG13 H 1.546 0.000 . 270 105 43 ILE HG2 H 0.899 0.000 . 271 105 43 ILE HD1 H 0.802 0.000 . 272 105 43 ILE N N 121.040 0.000 . 273 106 44 ASP H H 8.291 0.000 . 274 106 44 ASP HA H 4.418 0.000 . 275 106 44 ASP HB2 H 2.654 0.000 . 276 106 44 ASP HB3 H 2.690 0.000 . 277 106 44 ASP N N 118.550 0.000 . 278 107 45 ALA H H 7.673 0.000 . 279 107 45 ALA HA H 4.131 0.000 . 280 107 45 ALA HB H 1.649 0.000 . 281 107 45 ALA N N 123.620 0.000 . 282 108 46 TYR H H 8.162 0.000 . 283 108 46 TYR HA H 2.180 0.000 . 284 108 46 TYR HB2 H 2.324 0.000 . 285 108 46 TYR HB3 H 2.718 0.000 . 286 108 46 TYR HD1 H 6.000 0.000 . 287 108 46 TYR HD2 H 6.000 0.000 . 288 108 46 TYR HE1 H 6.404 0.000 . 289 108 46 TYR HE2 H 6.404 0.000 . 290 108 46 TYR N N 121.560 0.000 . 291 109 47 HIS H H 7.960 0.000 . 292 109 47 HIS HA H 4.058 0.000 . 293 109 47 HIS HB2 H 3.054 0.000 . 294 109 47 HIS HB3 H 3.139 0.000 . 295 109 47 HIS HD2 H 7.131 0.000 . 296 109 47 HIS HE1 H 7.880 0.000 . 297 109 47 HIS N N 117.910 0.000 . 298 110 48 ALA H H 7.687 0.000 . 299 110 48 ALA HA H 4.245 0.000 . 300 110 48 ALA HB H 1.460 0.000 . 301 110 48 ALA N N 120.740 0.000 . 302 111 49 ALA H H 7.283 0.000 . 303 111 49 ALA HA H 4.414 0.000 . 304 111 49 ALA HB H 1.471 0.000 . 305 111 49 ALA N N 121.040 0.000 . 306 112 50 THR H H 7.272 0.000 . 307 112 50 THR HA H 4.078 0.000 . 308 112 50 THR HB H 4.039 0.000 . 309 112 50 THR HG2 H 0.818 0.000 . 310 112 50 THR N N 117.520 0.000 . stop_ save_