data_34240 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Protein environment affects the water-tryptophan binding mode. Molecular dynamics simulations of Engrailed homeodomain mutants ; _BMRB_accession_number 34240 _BMRB_flat_file_name bmr34240.str _Entry_type original _Submission_date 2018-03-02 _Accession_date 2018-03-02 _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 Trosanova Z. . . 2 Zachrdla M. . . 3 Jansen S. . . 4 Srb P. . . 5 Zidek L. . . 6 Kozelka J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 416 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-28 original BMRB . stop_ _Original_release_date 2019-03-25 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Protein environment affects the water-tryptophan binding mode. MD, QM/MM, and NMR studies of engrailed homeodomain mutants. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29696277 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spackova N. . . 2 Trosanova Z. . . 3 Sebesta F. . . 4 Jansen S. . . 5 Burda J. V. . 6 Srb P. . . 7 Zachrdla M. . . 8 Zidek L. . . 9 Kozelka J. . . stop_ _Journal_abbreviation 'Phys. Chem. Chem. Phys.' _Journal_volume 20 _Journal_issue 18 _Journal_ISSN 1463-9084 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12664 _Page_last 12677 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Segmentation polarity homeobox protein engrailed' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_HOH 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 7626.657 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; GAMEKRPRTAFSSEQLARLK REFNENRYLTERRRQQLSSE LGLNEAQIKIWFQNERAKIK KSGS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLU 5 LYS 6 ARG 7 PRO 8 ARG 9 THR 10 ALA 11 PHE 12 SER 13 SER 14 GLU 15 GLN 16 LEU 17 ALA 18 ARG 19 LEU 20 LYS 21 ARG 22 GLU 23 PHE 24 ASN 25 GLU 26 ASN 27 ARG 28 TYR 29 LEU 30 THR 31 GLU 32 ARG 33 ARG 34 ARG 35 GLN 36 GLN 37 LEU 38 SER 39 SER 40 GLU 41 LEU 42 GLY 43 LEU 44 ASN 45 GLU 46 ALA 47 GLN 48 ILE 49 LYS 50 ILE 51 TRP 52 PHE 53 GLN 54 ASN 55 GLU 56 ARG 57 ALA 58 LYS 59 ILE 60 LYS 61 LYS 62 SER 63 GLY 64 SER 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 'Fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 'en, CG9015' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pETM11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM EnHD_K52E, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' 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 SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _Details . 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_ ####################### # 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 5.7 . pH pressure 1 . atm temperature 298 . 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 external indirect . 'separate tube (no insert) not similar to the experimental sample tube' . 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 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 2 2 ALA H H 8.484 0.007 1 2 2 2 ALA HA H 4.227 0.013 1 3 2 2 ALA HB H 1.306 0.001 1 4 3 3 MET H H 8.491 0.010 1 5 3 3 MET HA H 4.345 0.001 1 6 3 3 MET HB2 H 1.948 0.005 2 7 3 3 MET HB3 H 1.987 0.010 2 8 3 3 MET HG2 H 2.468 0.005 1 9 3 3 MET HG3 H 2.542 0.010 1 10 4 4 GLU H H 8.351 0.008 1 11 4 4 GLU HA H 4.164 0.008 1 12 4 4 GLU HB2 H 1.859 0.002 1 13 4 4 GLU HB3 H 1.931 0.010 1 14 4 4 GLU HG2 H 2.160 0.001 1 15 4 4 GLU HG3 H 2.160 0.001 1 16 5 5 LYS H H 8.342 0.009 1 17 5 5 LYS HA H 4.213 0.005 1 18 5 5 LYS HB2 H 1.636 0.012 2 19 5 5 LYS HB3 H 1.727 0.012 2 20 5 5 LYS HG2 H 1.304 0.014 2 21 5 5 LYS HG3 H 1.368 0.015 2 22 5 5 LYS HD2 H 1.582 0.013 1 23 5 5 LYS HD3 H 1.582 0.013 1 24 5 5 LYS HE2 H 2.900 0.020 1 25 5 5 LYS HE3 H 2.900 0.020 1 26 6 6 ARG H H 8.285 0.010 1 27 6 6 ARG HA H 4.539 0.001 1 28 6 6 ARG HB2 H 1.632 0.013 2 29 6 6 ARG HB3 H 1.746 0.011 2 30 6 6 ARG HG2 H 1.568 0.012 2 31 6 6 ARG HG3 H 1.568 0.012 2 32 6 6 ARG HD2 H 3.118 0.013 1 33 6 6 ARG HD3 H 3.118 0.013 1 34 6 6 ARG HE H 7.205 0.016 1 35 7 7 PRO HA H 4.341 0.010 1 36 7 7 PRO HB2 H 1.799 0.001 1 37 7 7 PRO HB3 H 2.211 0.004 1 38 7 7 PRO HG2 H 1.923 0.006 1 39 7 7 PRO HG3 H 1.951 0.000 1 40 7 7 PRO HD2 H 3.531 0.010 1 41 7 7 PRO HD3 H 3.727 0.011 1 42 8 8 ARG H H 8.524 0.001 1 43 8 8 ARG HA H 4.265 0.010 1 44 8 8 ARG HB2 H 1.702 0.006 2 45 8 8 ARG HB3 H 1.771 0.012 2 46 8 8 ARG HG2 H 1.548 0.002 2 47 8 8 ARG HG3 H 1.615 0.005 2 48 8 8 ARG HD2 H 3.124 0.001 1 49 8 8 ARG HD3 H 3.124 0.001 1 50 9 9 THR H H 8.133 0.008 1 51 9 9 THR HA H 4.157 0.005 1 52 9 9 THR HB H 3.986 0.007 1 53 9 9 THR HG2 H 1.028 0.010 1 54 10 10 ALA H H 8.123 0.011 1 55 10 10 ALA HA H 4.211 0.007 1 56 10 10 ALA HB H 1.161 0.008 1 57 11 11 PHE H H 8.015 0.011 1 58 11 11 PHE HA H 4.908 0.002 1 59 11 11 PHE HB2 H 2.729 0.005 2 60 11 11 PHE HB3 H 3.130 0.008 2 61 11 11 PHE HD1 H 6.927 0.001 3 62 11 11 PHE HD2 H 6.927 0.001 3 63 11 11 PHE HE1 H 7.072 0.007 3 64 11 11 PHE HE2 H 7.072 0.007 3 65 11 11 PHE HZ H 7.137 0.012 1 66 12 12 SER H H 9.167 0.001 1 67 12 12 SER HA H 4.534 0.007 1 68 12 12 SER HB2 H 3.896 0.008 2 69 12 12 SER HB3 H 4.396 0.006 2 70 13 13 SER H H 9.167 0.001 1 71 13 13 SER HA H 4.067 0.006 1 72 13 13 SER HB2 H 3.858 0.007 2 73 14 14 GLU H H 8.712 0.001 1 74 14 14 GLU HA H 4.031 0.001 1 75 14 14 GLU HB2 H 1.834 0.005 1 76 14 14 GLU HB3 H 1.953 0.004 1 77 14 14 GLU HG2 H 2.195 0.004 1 78 14 14 GLU HG3 H 2.255 0.002 1 79 15 15 GLN H H 7.792 0.004 1 80 15 15 GLN HA H 3.723 0.011 1 81 15 15 GLN HB2 H 1.347 0.008 2 82 15 15 GLN HB3 H 2.483 0.008 2 83 15 15 GLN HG2 H 2.188 0.010 1 84 15 15 GLN HG3 H 2.548 0.008 1 85 15 15 GLN HE21 H 6.734 0.007 2 86 15 15 GLN HE22 H 7.459 0.009 2 87 16 16 LEU H H 8.332 0.011 1 88 16 16 LEU HA H 3.515 0.002 1 89 16 16 LEU HB2 H 1.479 0.008 2 90 16 16 LEU HB3 H 1.582 0.010 2 91 16 16 LEU HG H 1.520 0.001 1 92 16 16 LEU HD1 H 0.800 0.001 2 93 16 16 LEU HD2 H 0.843 0.003 2 94 17 17 ALA H H 7.949 0.004 1 95 17 17 ALA HA H 3.925 0.008 1 96 17 17 ALA HB H 1.367 0.008 1 97 18 18 ARG H H 7.407 0.004 1 98 18 18 ARG HA H 4.018 0.014 1 99 18 18 ARG HB2 H 1.829 0.003 2 100 18 18 ARG HB3 H 1.829 0.003 2 101 18 18 ARG HG2 H 1.742 0.009 2 102 18 18 ARG HG3 H 1.301 0.008 2 103 18 18 ARG HD2 H 3.193 0.006 1 104 18 18 ARG HD3 H 3.088 0.007 1 105 18 18 ARG HE H 8.390 0.001 1 106 18 18 ARG HH11 H 7.043 0.011 1 107 18 18 ARG HH21 H 6.438 0.005 1 108 18 18 ARG HH22 H 7.022 0.017 1 109 19 19 LEU H H 8.035 0.005 1 110 19 19 LEU HA H 3.470 0.006 1 111 19 19 LEU HB2 H 0.610 0.008 2 112 19 19 LEU HB3 H 0.610 0.008 2 113 19 19 LEU HG H 1.088 0.004 1 114 19 19 LEU HD1 H -0.569 0.002 2 115 19 19 LEU HD2 H 0.383 0.001 2 116 20 20 LYS H H 8.196 0.011 1 117 20 20 LYS HA H 3.947 0.013 1 118 20 20 LYS HB2 H 1.610 0.008 2 119 20 20 LYS HG2 H 1.461 0.003 2 120 20 20 LYS HG3 H 1.461 0.003 2 121 20 20 LYS HD2 H 1.792 0.003 1 122 20 20 LYS HD3 H 1.792 0.003 1 123 20 20 LYS HE2 H 2.900 0.006 1 124 20 20 LYS HE3 H 2.900 0.006 1 125 21 21 ARG H H 7.580 0.004 1 126 21 21 ARG HA H 4.044 0.013 1 127 21 21 ARG HB2 H 1.908 0.013 2 128 21 21 ARG HB3 H 1.940 0.002 2 129 21 21 ARG HG2 H 1.557 0.002 2 130 21 21 ARG HG3 H 1.790 0.004 2 131 21 21 ARG HD2 H 3.135 0.003 1 132 21 21 ARG HD3 H 3.135 0.003 1 133 21 21 ARG HE H 7.293 0.008 1 134 22 22 GLU H H 8.219 0.006 1 135 22 22 GLU HA H 3.970 0.013 1 136 22 22 GLU HB2 H 2.243 0.011 1 137 22 22 GLU HB3 H 2.311 0.013 1 138 22 22 GLU HG2 H 2.472 0.012 1 139 22 22 GLU HG3 H 2.472 0.012 1 140 23 23 PHE H H 8.945 0.001 1 141 23 23 PHE HA H 4.252 0.002 1 142 23 23 PHE HB2 H 2.964 0.003 2 143 23 23 PHE HB3 H 3.079 0.003 2 144 23 23 PHE HD1 H 6.865 0.007 3 145 23 23 PHE HD2 H 6.865 0.007 3 146 23 23 PHE HE1 H 7.127 0.005 3 147 23 23 PHE HE2 H 7.127 0.005 3 148 23 23 PHE HZ H 6.673 0.001 1 149 24 24 ASN H H 7.859 0.006 1 150 24 24 ASN HA H 4.307 0.002 1 151 24 24 ASN HB2 H 2.804 0.002 2 152 24 24 ASN HB3 H 2.859 0.007 2 153 24 24 ASN HD21 H 7.631 0.002 1 154 24 24 ASN HD22 H 6.881 0.009 1 155 25 25 GLU H H 7.508 0.002 1 156 25 25 GLU HA H 4.096 0.004 1 157 25 25 GLU HB2 H 2.212 0.005 1 158 25 25 GLU HB3 H 2.333 0.008 1 159 25 25 GLU HG2 H 2.068 0.009 1 160 25 25 GLU HG3 H 2.068 0.009 1 161 26 26 ASN H H 8.127 0.007 1 162 26 26 ASN HA H 4.568 0.004 1 163 26 26 ASN HB2 H 2.759 0.005 2 164 26 26 ASN HB3 H 2.858 0.008 2 165 26 26 ASN HD21 H 6.883 0.013 1 166 26 26 ASN HD22 H 7.763 0.008 1 167 27 27 ARG H H 8.311 0.008 1 168 27 27 ARG HA H 3.627 0.001 1 169 27 27 ARG HB2 H 1.010 0.008 2 170 27 27 ARG HB3 H 1.251 0.006 2 171 27 27 ARG HG2 H 0.663 0.009 2 172 27 27 ARG HG3 H 1.129 0.006 2 173 27 27 ARG HD2 H 2.714 0.004 1 174 27 27 ARG HD3 H 2.847 0.004 1 175 27 27 ARG HE H 7.089 0.012 1 176 28 28 TYR H H 7.852 0.008 1 177 28 28 TYR HA H 4.505 0.007 1 178 28 28 TYR HB2 H 2.650 0.002 2 179 28 28 TYR HB3 H 2.851 0.001 2 180 28 28 TYR HD1 H 7.059 0.001 3 181 28 28 TYR HD2 H 7.059 0.001 3 182 28 28 TYR HE1 H 6.724 0.004 3 183 28 28 TYR HE2 H 6.724 0.004 3 184 29 29 LEU H H 8.308 0.002 1 185 29 29 LEU HA H 4.314 0.015 1 186 29 29 LEU HB2 H 1.141 0.004 2 187 29 29 LEU HB3 H 1.201 0.007 2 188 29 29 LEU HG H 0.723 0.002 1 189 29 29 LEU HD1 H 0.235 0.003 2 190 29 29 LEU HD2 H 0.283 0.009 2 191 30 30 THR H H 7.456 0.007 1 192 30 30 THR HA H 4.593 0.005 1 193 30 30 THR HB H 4.344 0.004 1 194 30 30 THR HG2 H 1.257 0.012 1 195 31 31 GLU H H 8.864 0.008 1 196 31 31 GLU HA H 3.745 0.007 1 197 31 31 GLU HB2 H 2.148 0.009 1 198 31 31 GLU HB3 H 2.227 0.002 1 199 31 31 GLU HG2 H 1.952 0.002 1 200 31 31 GLU HG3 H 2.005 0.005 1 201 32 32 ARG H H 8.353 0.001 1 202 32 32 ARG HA H 3.999 0.005 1 203 32 32 ARG HB2 H 1.624 0.003 2 204 32 32 ARG HB3 H 1.783 0.001 2 205 32 32 ARG HG2 H 1.529 0.000 2 206 32 32 ARG HG3 H 1.567 0.001 2 207 32 32 ARG HD3 H 3.146 0.000 1 208 33 33 ARG H H 7.738 0.006 1 209 33 33 ARG HA H 4.068 0.007 1 210 33 33 ARG HB2 H 1.708 0.005 2 211 33 33 ARG HB3 H 1.708 0.005 2 212 33 33 ARG HG2 H 1.553 0.004 2 213 33 33 ARG HG3 H 1.556 0.009 2 214 33 33 ARG HD2 H 3.027 0.001 1 215 33 33 ARG HD3 H 3.301 0.010 1 216 33 33 ARG HE H 7.633 0.001 1 217 33 33 ARG HH11 H 7.045 0.004 1 218 33 33 ARG HH21 H 6.978 0.009 1 219 34 34 ARG H H 8.450 0.001 1 220 34 34 ARG HA H 3.592 0.005 1 221 34 34 ARG HB2 H 1.626 0.009 2 222 34 34 ARG HB3 H 2.001 0.011 2 223 34 34 ARG HG2 H 1.420 0.011 2 224 34 34 ARG HG3 H 1.420 0.011 2 225 34 34 ARG HD2 H 3.205 0.009 1 226 34 34 ARG HD3 H 3.281 0.004 1 227 34 34 ARG HE H 7.927 0.007 1 228 35 35 GLN H H 8.034 0.010 1 229 35 35 GLN HA H 3.843 0.003 1 230 35 35 GLN HB2 H 2.043 0.003 2 231 35 35 GLN HB3 H 2.182 0.002 2 232 35 35 GLN HG2 H 2.360 0.008 1 233 35 35 GLN HG3 H 2.527 0.004 1 234 35 35 GLN HE21 H 6.677 0.002 2 235 35 35 GLN HE22 H 7.591 0.010 2 236 36 36 GLN H H 8.093 0.003 1 237 36 36 GLN HA H 3.959 0.008 1 238 36 36 GLN HB2 H 2.160 0.011 2 239 36 36 GLN HB3 H 2.015 0.006 2 240 36 36 GLN HG2 H 2.227 0.008 1 241 36 36 GLN HG3 H 2.227 0.008 1 242 36 36 GLN HE21 H 6.716 0.000 2 243 36 36 GLN HE22 H 7.680 0.000 2 244 37 37 LEU H H 8.606 0.001 1 245 37 37 LEU HA H 3.902 0.005 1 246 37 37 LEU HB2 H 1.660 0.002 2 247 37 37 LEU HB3 H 1.730 0.012 2 248 37 37 LEU HG H 1.162 0.002 1 249 37 37 LEU HD1 H 0.663 0.012 2 250 37 37 LEU HD2 H 0.672 0.005 2 251 38 38 SER H H 8.014 0.010 1 252 38 38 SER HA H 4.099 0.004 1 253 38 38 SER HB2 H 3.851 0.006 2 254 38 38 SER HB3 H 3.945 0.006 2 255 39 39 SER H H 7.737 0.002 1 256 39 39 SER HA H 4.177 0.001 1 257 39 39 SER HB2 H 3.942 0.001 2 258 39 39 SER HB3 H 3.942 0.001 2 259 40 40 GLU H H 8.269 0.000 1 260 40 40 GLU HA H 3.988 0.001 1 261 40 40 GLU HB2 H 1.944 0.014 1 262 40 40 GLU HB3 H 1.968 0.001 1 263 40 40 GLU HG2 H 2.099 0.005 1 264 40 40 GLU HG3 H 2.099 0.005 1 265 41 41 LEU H H 8.270 0.003 1 266 41 41 LEU HA H 4.342 0.001 1 267 41 41 LEU HB2 H 1.700 0.006 2 268 41 41 LEU HB3 H 1.744 0.003 2 269 41 41 LEU HG H 1.281 0.013 1 270 41 41 LEU HD1 H 0.606 0.004 2 271 41 41 LEU HD2 H 0.725 0.004 2 272 42 42 GLY H H 7.775 0.011 1 273 42 42 GLY HA2 H 3.834 0.005 2 274 42 42 GLY HA3 H 3.886 0.007 2 275 43 43 LEU H H 7.130 0.006 1 276 43 43 LEU HA H 4.652 0.000 1 277 43 43 LEU HB2 H 1.257 0.008 2 278 43 43 LEU HB3 H 1.257 0.008 2 279 43 43 LEU HG H 1.137 0.011 1 280 43 43 LEU HD1 H 0.269 0.008 2 281 43 43 LEU HD2 H 0.662 0.013 2 282 44 44 ASN H H 8.839 0.006 1 283 44 44 ASN HA H 4.602 0.001 1 284 44 44 ASN HB2 H 2.979 0.003 2 285 44 44 ASN HB3 H 2.738 0.003 2 286 44 44 ASN HD21 H 7.003 0.001 1 287 44 44 ASN HD22 H 7.671 0.007 1 288 45 45 GLU H H 9.085 0.001 1 289 45 45 GLU HA H 3.670 0.002 1 290 45 45 GLU HB2 H 1.952 0.010 1 291 45 45 GLU HB3 H 1.974 0.013 1 292 45 45 GLU HG2 H 2.093 0.002 1 293 45 45 GLU HG3 H 2.433 0.002 1 294 46 46 ALA H H 8.491 0.001 1 295 46 46 ALA HA H 4.023 0.009 1 296 46 46 ALA HB H 1.410 0.006 1 297 47 47 GLN H H 7.872 0.003 1 298 47 47 GLN HA H 4.098 0.002 1 299 47 47 GLN HB2 H 2.093 0.001 2 300 47 47 GLN HB3 H 2.396 0.009 2 301 47 47 GLN HG2 H 2.433 0.008 1 302 47 47 GLN HG3 H 2.546 0.002 1 303 47 47 GLN HE21 H 6.883 0.008 2 304 47 47 GLN HE22 H 7.416 0.009 2 305 48 48 ILE H H 7.465 0.011 1 306 48 48 ILE HA H 3.743 0.010 1 307 48 48 ILE HB H 1.886 0.010 1 308 48 48 ILE HG12 H 0.842 0.006 1 309 48 48 ILE HG13 H 0.842 0.006 1 310 48 48 ILE HG2 H 0.908 0.009 1 311 48 48 ILE HD1 H 0.641 0.009 1 312 49 49 LYS H H 8.319 0.002 1 313 49 49 LYS HA H 4.104 0.003 1 314 49 49 LYS HB2 H 1.805 0.010 2 315 49 49 LYS HB3 H 1.988 0.002 2 316 49 49 LYS HG2 H 1.331 0.008 2 317 49 49 LYS HG3 H 1.354 0.019 2 318 49 49 LYS HD2 H 1.553 0.001 1 319 49 49 LYS HD3 H 1.617 0.004 1 320 49 49 LYS HE2 H 2.868 0.005 1 321 49 49 LYS HE3 H 2.868 0.005 1 322 50 50 ILE H H 8.142 0.003 1 323 50 50 ILE HA H 3.780 0.003 1 324 50 50 ILE HB H 1.903 0.001 1 325 50 50 ILE HG12 H 1.657 0.001 1 326 50 50 ILE HG13 H 1.217 0.006 1 327 50 50 ILE HG2 H 0.925 0.007 1 328 50 50 ILE HD1 H 0.801 0.002 1 329 51 51 TRP H H 8.110 0.006 1 330 51 51 TRP HA H 3.971 0.013 1 331 51 51 TRP HB2 H 3.359 0.003 1 332 51 51 TRP HB3 H 3.525 0.007 1 333 51 51 TRP HD1 H 6.928 0.001 1 334 51 51 TRP HE1 H 9.322 0.001 1 335 51 51 TRP HE3 H 6.975 0.001 1 336 51 51 TRP HZ2 H 6.778 0.001 4 337 51 51 TRP HZ3 H 5.658 0.001 4 338 51 51 TRP HH2 H 6.153 0.001 1 339 52 52 PHE H H 8.748 0.002 1 340 52 52 PHE HA H 3.661 0.003 1 341 52 52 PHE HB2 H 3.132 0.004 2 342 52 52 PHE HB3 H 3.454 0.006 2 343 52 52 PHE HD1 H 7.751 0.005 3 344 52 52 PHE HD2 H 7.751 0.005 3 345 52 52 PHE HE1 H 7.398 0.003 3 346 52 52 PHE HE2 H 7.398 0.003 3 347 52 52 PHE HZ H 7.117 0.009 1 348 53 53 GLN H H 8.052 0.002 1 349 53 53 GLN HA H 3.842 0.004 1 350 53 53 GLN HB2 H 2.098 0.003 2 351 53 53 GLN HB3 H 2.218 0.003 2 352 53 53 GLN HG2 H 2.367 0.007 1 353 53 53 GLN HG3 H 2.468 0.008 1 354 53 53 GLN HE21 H 6.865 0.008 2 355 53 53 GLN HE22 H 7.579 0.010 2 356 54 54 ASN H H 8.491 0.001 1 357 54 54 ASN HA H 4.214 0.003 1 358 54 54 ASN HB2 H 2.419 0.005 2 359 54 54 ASN HB3 H 2.647 0.007 2 360 54 54 ASN HD21 H 6.779 0.001 1 361 54 54 ASN HD22 H 7.528 0.002 1 362 55 55 GLU H H 7.940 0.002 1 363 55 55 GLU HA H 3.220 0.001 1 364 55 55 GLU HB2 H 0.059 0.002 1 365 55 55 GLU HB3 H 0.318 0.001 1 366 55 55 GLU HG2 H 0.151 0.002 1 367 55 55 GLU HG3 H 0.195 0.002 1 368 56 56 ARG H H 7.994 0.005 1 369 56 56 ARG HA H 3.998 0.003 1 370 56 56 ARG HB2 H 1.749 0.002 2 371 56 56 ARG HB3 H 2.031 0.004 2 372 56 56 ARG HG2 H 1.315 0.009 2 373 56 56 ARG HG3 H 2.252 0.003 2 374 56 56 ARG HD2 H 2.620 0.012 1 375 56 56 ARG HD3 H 2.858 0.003 1 376 56 56 ARG HE H 7.754 0.012 1 377 56 56 ARG HH11 H 7.337 0.002 1 378 56 56 ARG HH21 H 6.843 0.016 1 379 57 57 ALA H H 7.337 0.001 1 380 57 57 ALA HA H 4.097 0.001 1 381 57 57 ALA HB H 1.386 0.010 1 382 58 58 LYS H H 7.115 0.001 1 383 58 58 LYS HA H 3.949 0.001 1 384 58 58 LYS HB2 H 1.617 0.004 2 385 58 58 LYS HB3 H 1.690 0.002 2 386 58 58 LYS HG2 H 1.189 0.006 2 387 58 58 LYS HG3 H 1.403 0.007 2 388 58 58 LYS HD2 H 1.324 0.007 1 389 58 58 LYS HD3 H 1.324 0.007 1 390 58 58 LYS HE2 H 2.519 0.002 1 391 58 58 LYS HE3 H 2.645 0.001 1 392 59 59 ILE H H 7.444 0.011 1 393 59 59 ILE HA H 4.020 0.007 1 394 59 59 ILE HB H 1.899 0.000 1 395 59 59 ILE HG12 H 1.244 0.008 1 396 59 59 ILE HG13 H 1.458 0.002 1 397 59 59 ILE HG2 H 0.845 0.010 1 398 59 59 ILE HD1 H 0.836 0.008 1 399 60 60 LYS H H 8.033 0.007 1 400 60 60 LYS HA H 4.221 0.001 1 401 60 60 LYS HB2 H 1.693 0.000 2 402 60 60 LYS HB3 H 1.772 0.000 2 403 60 60 LYS HD2 H 1.612 0.000 1 404 60 60 LYS HD3 H 1.612 0.000 1 405 60 60 LYS HE2 H 2.921 0.001 1 406 60 60 LYS HE3 H 2.921 0.001 1 407 61 61 LYS H H 8.310 0.013 1 408 61 61 LYS HA H 4.293 0.013 1 409 61 61 LYS HB2 H 1.808 0.001 2 410 61 61 LYS HB3 H 1.833 0.012 2 411 61 61 LYS HG2 H 1.383 0.004 2 412 61 61 LYS HD3 H 1.692 0.003 1 413 62 62 SER H H 7.951 0.000 1 414 62 62 SER HA H 4.185 0.008 1 415 62 62 SER HB2 H 3.767 0.000 2 416 62 62 SER HB3 H 3.767 0.000 2 stop_ save_