data_34359 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of LSR2-T112D binding domain. ; _BMRB_accession_number 34359 _BMRB_flat_file_name bmr34359.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 5508.020 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 51 _Mol_residue_sequence ; GPHMSGSGRGRGAIDREQSA AIREWARRNGHNVSTRGRIP ADVIDAYHAAD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 62 GLY 2 63 PRO 3 64 HIS 4 65 MET 5 66 SER 6 67 GLY 7 68 SER 8 69 GLY 9 70 ARG 10 71 GLY 11 72 ARG 12 73 GLY 13 74 ALA 14 75 ILE 15 76 ASP 16 77 ARG 17 78 GLU 18 79 GLN 19 80 SER 20 81 ALA 21 82 ALA 22 83 ILE 23 84 ARG 24 85 GLU 25 86 TRP 26 87 ALA 27 88 ARG 28 89 ARG 29 90 ASN 30 91 GLY 31 92 HIS 32 93 ASN 33 94 VAL 34 95 SER 35 96 THR 36 97 ARG 37 98 GLY 38 99 ARG 39 100 ILE 40 101 PRO 41 102 ALA 42 103 ASP 43 104 VAL 44 105 ILE 45 106 ASP 46 107 ALA 47 108 TYR 48 109 HIS 49 110 ALA 50 111 ALA 51 112 ASP 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-T112D 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-T112D 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 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 . atm 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 4 MET HA H 4.512 0.000 . 2 65 4 MET HB2 H 1.977 0.000 . 3 65 4 MET HB3 H 2.079 0.000 . 4 65 4 MET HG2 H 2.440 0.000 . 5 65 4 MET HG3 H 2.528 0.000 . 6 66 5 SER H H 8.482 0.000 . 7 66 5 SER HA H 4.441 0.000 . 8 66 5 SER HB2 H 3.863 0.000 . 9 66 5 SER HB3 H 3.891 0.000 . 10 66 5 SER N N 117.630 0.000 . 11 67 6 GLY H H 8.589 0.000 . 12 67 6 GLY HA2 H 4.032 0.000 . 13 67 6 GLY HA3 H 3.998 0.000 . 14 67 6 GLY N N 111.440 0.000 . 15 68 7 SER H H 8.366 0.000 . 16 68 7 SER HA H 4.466 0.000 . 17 68 7 SER HB2 H 3.893 0.000 . 18 68 7 SER HB3 H 3.915 0.000 . 19 68 7 SER N N 115.800 0.000 . 20 69 8 GLY H H 8.583 0.000 . 21 69 8 GLY HA2 H 3.998 0.000 . 22 69 8 GLY HA3 H 3.964 0.000 . 23 69 8 GLY N N 111.110 0.000 . 24 70 9 ARG H H 8.262 0.000 . 25 70 9 ARG HA H 4.340 0.000 . 26 70 9 ARG HB2 H 1.777 0.000 . 27 70 9 ARG HB3 H 1.883 0.000 . 28 70 9 ARG HG2 H 1.617 0.000 . 29 70 9 ARG HG3 H 1.721 0.000 . 30 70 9 ARG HD2 H 3.170 0.000 . 31 70 9 ARG HD3 H 3.194 0.000 . 32 70 9 ARG N N 120.550 0.000 . 33 71 10 GLY H H 8.557 0.000 . 34 71 10 GLY HA2 H 3.974 0.000 . 35 71 10 GLY HA3 H 3.942 0.000 . 36 71 10 GLY N N 110.100 0.000 . 37 72 11 ARG H H 8.338 0.000 . 38 72 11 ARG HA H 4.301 0.000 . 39 72 11 ARG HB2 H 1.764 0.000 . 40 72 11 ARG HB3 H 1.888 0.000 . 41 72 11 ARG HG2 H 1.598 0.000 . 42 72 11 ARG HG3 H 1.734 0.000 . 43 72 11 ARG HD2 H 3.142 0.000 . 44 72 11 ARG HD3 H 3.160 0.000 . 45 72 11 ARG N N 120.740 0.000 . 46 73 12 GLY H H 8.529 0.000 . 47 73 12 GLY HA2 H 3.959 0.000 . 48 73 12 GLY HA3 H 3.929 0.000 . 49 73 12 GLY N N 109.910 0.000 . 50 74 13 ALA H H 8.169 0.000 . 51 74 13 ALA HA H 4.306 0.000 . 52 74 13 ALA HB H 1.362 0.000 . 53 74 13 ALA N N 124.050 0.000 . 54 75 14 ILE H H 8.139 0.000 . 55 75 14 ILE HA H 4.158 0.000 . 56 75 14 ILE HB H 1.856 0.000 . 57 75 14 ILE HG12 H 1.495 0.000 . 58 75 14 ILE HG13 H 1.179 0.000 . 59 75 14 ILE HG2 H 0.884 0.000 . 60 75 14 ILE HD1 H 0.825 0.000 . 61 75 14 ILE N N 119.730 0.000 . 62 76 15 ASP H H 8.310 0.000 . 63 76 15 ASP HA H 4.615 0.000 . 64 76 15 ASP HB2 H 2.732 0.000 . 65 76 15 ASP HB3 H 2.835 0.000 . 66 76 15 ASP N N 124.250 0.000 . 67 77 16 ARG H H 8.402 0.000 . 68 77 16 ARG HA H 4.173 0.000 . 69 77 16 ARG HB2 H 1.863 0.000 . 70 77 16 ARG HB3 H 1.896 0.000 . 71 77 16 ARG HG2 H 1.645 0.000 . 72 77 16 ARG HG3 H 1.723 0.000 . 73 77 16 ARG HD2 H 3.196 0.000 . 74 77 16 ARG HD3 H 3.226 0.000 . 75 77 16 ARG N N 121.120 0.000 . 76 78 17 GLU H H 8.426 0.000 . 77 78 17 GLU HA H 4.203 0.000 . 78 78 17 GLU HB2 H 2.076 0.000 . 79 78 17 GLU HB3 H 2.119 0.000 . 80 78 17 GLU HG2 H 2.305 0.000 . 81 78 17 GLU HG3 H 2.350 0.000 . 82 78 17 GLU N N 121.010 0.000 . 83 79 18 GLN H H 8.519 0.000 . 84 79 18 GLN HA H 4.269 0.000 . 85 79 18 GLN HB2 H 2.058 0.000 . 86 79 18 GLN HB3 H 2.120 0.000 . 87 79 18 GLN HG2 H 2.370 0.000 . 88 79 18 GLN HG3 H 2.472 0.000 . 89 79 18 GLN HE21 H 7.594 0.000 . 90 79 18 GLN HE22 H 6.954 0.000 . 91 79 18 GLN N N 121.090 0.000 . 92 79 18 GLN NE2 N 112.250 0.000 . 93 80 19 SER H H 8.328 0.000 . 94 80 19 SER HA H 4.022 0.000 . 95 80 19 SER HB2 H 3.872 0.000 . 96 80 19 SER HB3 H 3.992 0.000 . 97 80 19 SER N N 115.480 0.000 . 98 81 20 ALA H H 8.113 0.000 . 99 81 20 ALA HA H 4.138 0.000 . 100 81 20 ALA HB H 1.507 0.000 . 101 81 20 ALA N N 124.110 0.000 . 102 82 21 ALA H H 7.924 0.000 . 103 82 21 ALA HA H 4.228 0.000 . 104 82 21 ALA HB H 1.517 0.000 . 105 82 21 ALA N N 121.660 0.000 . 106 83 22 ILE H H 8.070 0.000 . 107 83 22 ILE HA H 3.362 0.000 . 108 83 22 ILE HB H 1.588 0.000 . 109 83 22 ILE HG12 H 1.194 0.000 . 110 83 22 ILE HG13 H -0.460 0.000 . 111 83 22 ILE HG2 H 0.624 0.000 . 112 83 22 ILE HD1 H 0.541 0.000 . 113 83 22 ILE N N 120.270 0.000 . 114 84 23 ARG H H 8.206 0.000 . 115 84 23 ARG HA H 3.879 0.000 . 116 84 23 ARG HB2 H 1.839 0.000 . 117 84 23 ARG HB3 H 1.901 0.000 . 118 84 23 ARG HG2 H 1.456 0.000 . 119 84 23 ARG HG3 H 1.808 0.000 . 120 84 23 ARG HD2 H 3.140 0.000 . 121 84 23 ARG HD3 H 3.278 0.000 . 122 84 23 ARG HE H 7.287 0.000 . 123 84 23 ARG N N 120.420 0.000 . 124 84 23 ARG NE N 84.510 0.000 . 125 85 24 GLU H H 8.084 0.000 . 126 85 24 GLU HA H 4.189 0.000 . 127 85 24 GLU HB2 H 2.107 0.000 . 128 85 24 GLU HB3 H 2.146 0.000 . 129 85 24 GLU HG2 H 2.357 0.000 . 130 85 24 GLU HG3 H 2.388 0.000 . 131 85 24 GLU N N 119.580 0.000 . 132 86 25 TRP H H 8.156 0.000 . 133 86 25 TRP HA H 4.104 0.000 . 134 86 25 TRP HB2 H 3.512 0.000 . 135 86 25 TRP HB3 H 3.638 0.000 . 136 86 25 TRP HD1 H 7.400 0.000 . 137 86 25 TRP HE1 H 10.260 0.000 . 138 86 25 TRP HE3 H 7.458 0.000 . 139 86 25 TRP HZ2 H 7.350 0.000 . 140 86 25 TRP HZ3 H 6.829 0.000 . 141 86 25 TRP HH2 H 7.040 0.000 . 142 86 25 TRP N N 121.150 0.000 . 143 86 25 TRP NE1 N 131.200 0.000 . 144 87 26 ALA H H 9.174 0.000 . 145 87 26 ALA HA H 3.636 0.000 . 146 87 26 ALA HB H 1.563 0.000 . 147 87 26 ALA N N 123.010 0.000 . 148 88 27 ARG H H 7.932 0.000 . 149 88 27 ARG HA H 4.150 0.000 . 150 88 27 ARG HB2 H 1.934 0.000 . 151 88 27 ARG HB3 H 1.967 0.000 . 152 88 27 ARG HG2 H 1.684 0.000 . 153 88 27 ARG HG3 H 1.782 0.000 . 154 88 27 ARG HD2 H 3.199 0.000 . 155 88 27 ARG HD3 H 3.226 0.000 . 156 88 27 ARG HE H 7.442 0.000 . 157 88 27 ARG N N 117.820 0.000 . 158 88 27 ARG NE N 84.100 0.000 . 159 89 28 ARG H H 7.768 0.000 . 160 89 28 ARG HA H 4.155 0.000 . 161 89 28 ARG HB2 H 1.753 0.000 . 162 89 28 ARG HB3 H 1.800 0.000 . 163 89 28 ARG HG2 H 1.602 0.000 . 164 89 28 ARG HG3 H 1.640 0.000 . 165 89 28 ARG HD2 H 3.148 0.000 . 166 89 28 ARG HD3 H 3.187 0.000 . 167 89 28 ARG HE H 7.617 0.000 . 168 89 28 ARG N N 118.580 0.000 . 169 89 28 ARG NE N 84.290 0.000 . 170 90 29 ASN H H 7.478 0.000 . 171 90 29 ASN HA H 4.552 0.000 . 172 90 29 ASN HB2 H 1.469 0.000 . 173 90 29 ASN HB3 H 2.411 0.000 . 174 90 29 ASN HD21 H 6.607 0.000 . 175 90 29 ASN HD22 H 6.557 0.000 . 176 90 29 ASN N N 116.310 0.000 . 177 90 29 ASN ND2 N 115.200 0.000 . 178 91 30 GLY H H 7.628 0.000 . 179 91 30 GLY HA2 H 3.824 0.000 . 180 91 30 GLY HA3 H 3.700 0.000 . 181 91 30 GLY N N 106.490 0.000 . 182 92 31 HIS H H 8.043 0.000 . 183 92 31 HIS HA H 4.603 0.000 . 184 92 31 HIS HB2 H 2.761 0.000 . 185 92 31 HIS HB3 H 2.896 0.000 . 186 92 31 HIS HD2 H 6.500 0.000 . 187 92 31 HIS HE1 H 7.821 0.000 . 188 92 31 HIS N N 119.110 0.000 . 189 93 32 ASN H H 8.865 0.000 . 190 93 32 ASN HA H 4.699 0.000 . 191 93 32 ASN HB2 H 2.710 0.000 . 192 93 32 ASN HB3 H 2.825 0.000 . 193 93 32 ASN HD21 H 7.628 0.000 . 194 93 32 ASN HD22 H 6.903 0.000 . 195 93 32 ASN N N 122.310 0.000 . 196 93 32 ASN ND2 N 112.900 0.000 . 197 94 33 VAL H H 8.100 0.000 . 198 94 33 VAL HA H 4.330 0.000 . 199 94 33 VAL HB H 2.119 0.000 . 200 94 33 VAL HG1 H 0.990 0.000 . 201 94 33 VAL HG2 H 0.949 0.000 . 202 94 33 VAL N N 121.500 0.000 . 203 95 34 SER H H 8.701 0.000 . 204 95 34 SER HA H 4.540 0.000 . 205 95 34 SER HB2 H 3.915 0.000 . 206 95 34 SER HB3 H 4.094 0.000 . 207 95 34 SER N N 120.820 0.000 . 208 96 35 THR H H 8.542 0.000 . 209 96 35 THR HA H 4.070 0.000 . 210 96 35 THR HB H 4.233 0.000 . 211 96 35 THR HG2 H 1.252 0.000 . 212 96 35 THR N N 116.540 0.000 . 213 97 36 ARG H H 8.158 0.000 . 214 97 36 ARG HA H 4.428 0.000 . 215 97 36 ARG HB2 H 1.697 0.000 . 216 97 36 ARG HB3 H 1.884 0.000 . 217 97 36 ARG HG2 H 1.561 0.000 . 218 97 36 ARG HG3 H 1.595 0.000 . 219 97 36 ARG HD2 H 3.151 0.000 . 220 97 36 ARG HD3 H 3.179 0.000 . 221 97 36 ARG N N 119.190 0.000 . 222 98 37 GLY H H 8.252 0.000 . 223 98 37 GLY HA2 H 4.001 0.000 . 224 98 37 GLY HA3 H 3.968 0.000 . 225 98 37 GLY N N 109.220 0.000 . 226 99 38 ARG H H 8.350 0.000 . 227 99 38 ARG HA H 4.251 0.000 . 228 99 38 ARG HB2 H 1.720 0.000 . 229 99 38 ARG HB3 H 1.763 0.000 . 230 99 38 ARG HG2 H 1.579 0.000 . 231 99 38 ARG HG3 H 1.609 0.000 . 232 99 38 ARG HD2 H 3.154 0.000 . 233 99 38 ARG HD3 H 3.179 0.000 . 234 99 38 ARG N N 120.490 0.000 . 235 100 39 ILE H H 8.748 0.000 . 236 100 39 ILE HA H 4.229 0.000 . 237 100 39 ILE HB H 1.749 0.000 . 238 100 39 ILE HG12 H 1.721 0.000 . 239 100 39 ILE HG13 H 0.902 0.000 . 240 100 39 ILE HG2 H 0.931 0.000 . 241 100 39 ILE HD1 H 0.818 0.000 . 242 100 39 ILE N N 127.150 0.000 . 243 101 40 PRO HA H 4.398 0.000 . 244 101 40 PRO HB2 H 2.072 0.000 . 245 101 40 PRO HB3 H 2.491 0.000 . 246 101 40 PRO HG2 H 2.109 0.000 . 247 101 40 PRO HG3 H 2.250 0.000 . 248 101 40 PRO HD2 H 3.449 0.000 . 249 101 40 PRO HD3 H 4.217 0.000 . 250 102 41 ALA H H 8.727 0.000 . 251 102 41 ALA HA H 3.983 0.000 . 252 102 41 ALA HB H 1.464 0.000 . 253 102 41 ALA N N 125.640 0.000 . 254 103 42 ASP H H 8.708 0.000 . 255 103 42 ASP HA H 4.402 0.000 . 256 103 42 ASP HB2 H 2.628 0.000 . 257 103 42 ASP HB3 H 2.742 0.000 . 258 103 42 ASP N N 114.580 0.000 . 259 104 43 VAL H H 7.457 0.000 . 260 104 43 VAL HA H 3.599 0.000 . 261 104 43 VAL HB H 2.085 0.000 . 262 104 43 VAL HG1 H 0.878 0.000 . 263 104 43 VAL HG2 H 0.762 0.000 . 264 104 43 VAL N N 122.200 0.000 . 265 105 44 ILE H H 7.488 0.000 . 266 105 44 ILE HA H 3.496 0.000 . 267 105 44 ILE HB H 1.923 0.000 . 268 105 44 ILE HG12 H 1.546 0.000 . 269 105 44 ILE HG13 H 0.898 0.000 . 270 105 44 ILE HG2 H 0.920 0.000 . 271 105 44 ILE HD1 H 0.784 0.000 . 272 105 44 ILE N N 121.430 0.000 . 273 106 45 ASP H H 8.287 0.000 . 274 106 45 ASP HA H 4.418 0.000 . 275 106 45 ASP HB2 H 2.627 0.000 . 276 106 45 ASP HB3 H 2.661 0.000 . 277 106 45 ASP N N 119.410 0.000 . 278 107 46 ALA H H 7.710 0.000 . 279 107 46 ALA HA H 4.138 0.000 . 280 107 46 ALA HB H 1.581 0.000 . 281 107 46 ALA N N 123.290 0.000 . 282 108 47 TYR H H 8.086 0.000 . 283 108 47 TYR HA H 2.615 0.000 . 284 108 47 TYR HB2 H 2.413 0.000 . 285 108 47 TYR HB3 H 2.740 0.000 . 286 108 47 TYR HD1 H 6.107 0.000 . 287 108 47 TYR HD2 H 6.107 0.000 . 288 108 47 TYR HE1 H 6.429 0.000 . 289 108 47 TYR HE2 H 6.429 0.000 . 290 108 47 TYR N N 120.950 0.000 . 291 109 48 HIS H H 7.715 0.000 . 292 109 48 HIS HA H 4.220 0.000 . 293 109 48 HIS HB2 H 3.017 0.000 . 294 109 48 HIS HB3 H 3.184 0.000 . 295 109 48 HIS HD2 H 7.152 0.000 . 296 109 48 HIS HE1 H 8.029 0.000 . 297 109 48 HIS N N 117.350 0.000 . 298 110 49 ALA H H 7.655 0.000 . 299 110 49 ALA HA H 4.232 0.000 . 300 110 49 ALA HB H 1.430 0.000 . 301 110 49 ALA N N 122.770 0.000 . 302 111 50 ALA H H 7.531 0.000 . 303 111 50 ALA HA H 4.302 0.000 . 304 111 50 ALA HB H 1.387 0.000 . 305 111 50 ALA N N 122.750 0.000 . 306 112 51 ASP H H 7.800 0.000 . 307 112 51 ASP HA H 4.295 0.000 . 308 112 51 ASP HB2 H 2.527 0.000 . 309 112 51 ASP HB3 H 2.621 0.000 . 310 112 51 ASP N N 125.440 0.000 . stop_ save_