data_16697 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RRM domain of mRNA export adaptor REF2-I backbone assignment ; _BMRB_accession_number 16697 _BMRB_flat_file_name bmr16697.str _Entry_type original _Submission_date 2010-01-29 _Accession_date 2010-01-29 _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 Tunnicliffe Richard B. . 2 Golovanov Alexander P. . 3 Wilson Stuart A. . 4 Hautbergue Guillaume M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 113 "13C chemical shifts" 325 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-01-25 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16683 'REF 54-155 with ICP27 103-138' stop_ _Original_release_date 2011-01-25 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Basis for the Recognition of Cellular mRNA Export Factor REF by Herpes Viral Proteins HSV-1 ICP27 and HVS ORF57.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21253573 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tunnicliffe Richard B. . 2 Hautbergue Guillaume M. . 3 Kalra Priti . . 4 Jackson Brian R. . 5 Whitehouse Adrian . . 6 Wilson Stuart A. . 7 Golovanov Alexander P. . stop_ _Journal_abbreviation 'PLoS Pathog.' _Journal_name_full 'PLoS pathogens' _Journal_volume 7 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1001244 _Page_last . _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name REF2-I _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label REF_54-155 $REF_54-155 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_REF_54-155 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common REF_54-155 _Molecular_mass 13596.237 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; MASMTGGQQMGRDPDKWQHD LFDSGCGGGEGVETGAKLLV SNLDFGVSDADIQELFAEFG TLKKAAVDYDRSGRSLGTAD VHFERRADALKAMKQYKGVP LDGRPMDIQLVASQIDLEHH HHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 40 MET 2 41 ALA 3 42 SER 4 43 MET 5 44 THR 6 45 GLY 7 46 GLY 8 47 GLN 9 48 GLN 10 49 MET 11 50 GLY 12 51 ARG 13 52 ASP 14 53 PRO 15 54 ASP 16 55 LYS 17 56 TRP 18 57 GLN 19 58 HIS 20 59 ASP 21 60 LEU 22 61 PHE 23 62 ASP 24 63 SER 25 64 GLY 26 65 CYS 27 66 GLY 28 67 GLY 29 68 GLY 30 69 GLU 31 70 GLY 32 71 VAL 33 72 GLU 34 73 THR 35 74 GLY 36 75 ALA 37 76 LYS 38 77 LEU 39 78 LEU 40 79 VAL 41 80 SER 42 81 ASN 43 82 LEU 44 83 ASP 45 84 PHE 46 85 GLY 47 86 VAL 48 87 SER 49 88 ASP 50 89 ALA 51 90 ASP 52 91 ILE 53 92 GLN 54 93 GLU 55 94 LEU 56 95 PHE 57 96 ALA 58 97 GLU 59 98 PHE 60 99 GLY 61 100 THR 62 101 LEU 63 102 LYS 64 103 LYS 65 104 ALA 66 105 ALA 67 106 VAL 68 107 ASP 69 108 TYR 70 109 ASP 71 110 ARG 72 111 SER 73 112 GLY 74 113 ARG 75 114 SER 76 115 LEU 77 116 GLY 78 117 THR 79 118 ALA 80 119 ASP 81 120 VAL 82 121 HIS 83 122 PHE 84 123 GLU 85 124 ARG 86 125 ARG 87 126 ALA 88 127 ASP 89 128 ALA 90 129 LEU 91 130 LYS 92 131 ALA 93 132 MET 94 133 LYS 95 134 GLN 96 135 TYR 97 136 LYS 98 137 GLY 99 138 VAL 100 139 PRO 101 140 LEU 102 141 ASP 103 142 GLY 104 143 ARG 105 144 PRO 106 145 MET 107 146 ASP 108 147 ILE 109 148 GLN 110 149 LEU 111 150 VAL 112 151 ALA 113 152 SER 114 153 GLN 115 154 ILE 116 155 ASP 117 156 LEU 118 157 GLU 119 158 HIS 120 159 HIS 121 160 HIS 122 161 HIS 123 162 HIS 124 163 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 BMRB 16683 REF_54-155 100.00 124 100.00 100.00 2.67e-84 BMRB 17693 RNA_AND_EXPORT_FACTOR-BINDING_PROTEIN_2 100.00 124 100.00 100.00 2.67e-84 PDB 2KT5 "Rrm Domain Of Mrna Export Adaptor Ref2-I Bound To Hsv-1 Icp27 Peptide" 100.00 124 100.00 100.00 2.67e-84 PDB 2YKA "Rrm Domain Of Mrna Export Adaptor Ref2-i Bound To Hvs Orf57 Peptide" 99.19 124 100.00 100.00 1.82e-83 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $REF_54-155 Mouse 10090 Eukaryota Metazoa Mus musculus 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 $REF_54-155 'recombinant technology' . Escherichia coli 'BL21 (DE3) RP' pET24b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '13C/15N-REF 54-155' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $REF_54-155 1 mM '[U-99% 13C; U-99% 15N]' 'phosphate buffer' 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' L-Arg 50 mM 'natural abundance' L-Glu 50 mM 'natural abundance' 2-mercaptoethanol 50 mM 'natural abundance' DTT 10 mM 'natural abundance' EDTA 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . 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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details '20 mM Na phosphate buffer, pH 6.2, 50 mM NaCl, 50 mM L-Arg, 50 mM L-Glu, 50 mM 2-mercaptoethanol, 10 mM DTT, 10 mM EDTA' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 0.5 mM pH 6.2 0.05 pH pressure 1 . atm temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_shift_ref _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 C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 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 'The file contains assignments for REF(54-155) in free form' loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $shift_ref _Mol_system_component_name REF_54-155 _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 43 4 MET H H 8.681 0.020 1 2 43 4 MET C C 176.431 0.100 1 3 43 4 MET CA C 55.646 0.100 1 4 43 4 MET CB C 32.863 0.100 1 5 43 4 MET N N 122.765 0.100 1 6 44 5 THR H H 8.252 0.020 1 7 44 5 THR C C 175.099 0.100 1 8 44 5 THR CA C 62.089 0.100 1 9 44 5 THR CB C 69.869 0.100 1 10 44 5 THR N N 114.608 0.100 1 11 45 6 GLY H H 8.468 0.020 1 12 45 6 GLY C C 174.708 0.100 1 13 45 6 GLY CA C 45.477 0.100 1 14 45 6 GLY N N 111.220 0.100 1 15 47 8 GLN H H 8.328 0.020 1 16 47 8 GLN C C 176.053 0.100 1 17 47 8 GLN CA C 56.054 0.100 1 18 47 8 GLN CB C 29.354 0.100 1 19 47 8 GLN N N 119.735 0.100 1 20 48 9 GLN H H 8.511 0.020 1 21 48 9 GLN C C 175.993 0.100 1 22 48 9 GLN CA C 55.983 0.100 1 23 48 9 GLN CB C 29.190 0.100 1 24 48 9 GLN N N 121.328 0.100 1 25 49 10 MET H H 8.432 0.020 1 26 49 10 MET C C 176.643 0.100 1 27 49 10 MET CA C 55.693 0.100 1 28 49 10 MET CB C 32.752 0.100 1 29 49 10 MET N N 121.491 0.100 1 30 50 11 GLY H H 8.449 0.020 1 31 50 11 GLY C C 173.773 0.100 1 32 50 11 GLY CA C 45.338 0.100 1 33 50 11 GLY N N 109.919 0.100 1 34 51 12 ARG H H 8.134 0.020 1 35 51 12 ARG C C 175.680 0.100 1 36 51 12 ARG CA C 55.671 0.100 1 37 51 12 ARG CB C 31.084 0.100 1 38 51 12 ARG N N 120.024 0.100 1 39 52 13 ASP H H 8.456 0.020 1 40 52 13 ASP C C 174.760 0.100 1 41 52 13 ASP CA C 52.381 0.100 1 42 52 13 ASP CB C 41.127 0.100 1 43 52 13 ASP N N 123.041 0.100 1 44 54 15 ASP H H 8.363 0.020 1 45 54 15 ASP C C 176.710 0.100 1 46 54 15 ASP CA C 54.955 0.100 1 47 54 15 ASP CB C 41.069 0.100 1 48 54 15 ASP N N 118.760 0.100 1 49 55 16 LYS H H 7.905 0.020 1 50 55 16 LYS C C 176.448 0.100 1 51 55 16 LYS CA C 56.774 0.100 1 52 55 16 LYS CB C 32.747 0.100 1 53 55 16 LYS N N 120.169 0.100 1 54 56 17 TRP H H 7.960 0.020 1 55 56 17 TRP C C 176.254 0.100 1 56 56 17 TRP CA C 57.394 0.100 1 57 56 17 TRP CB C 29.228 0.100 1 58 56 17 TRP N N 120.492 0.100 1 59 57 18 GLN H H 8.016 0.020 1 60 57 18 GLN C C 175.738 0.100 1 61 57 18 GLN CA C 56.224 0.100 1 62 57 18 GLN CB C 29.065 0.100 1 63 57 18 GLN N N 120.903 0.100 1 64 58 19 HIS H H 8.172 0.020 1 65 58 19 HIS C C 174.673 0.100 1 66 58 19 HIS CA C 56.173 0.100 1 67 58 19 HIS CB C 29.579 0.100 1 68 58 19 HIS N N 119.280 0.100 1 69 59 20 ASP H H 8.385 0.020 1 70 59 20 ASP C C 176.164 0.100 1 71 59 20 ASP CA C 54.659 0.100 1 72 59 20 ASP CB C 41.078 0.100 1 73 59 20 ASP N N 120.646 0.100 1 74 60 21 LEU H H 8.076 0.020 1 75 60 21 LEU C C 177.220 0.100 1 76 60 21 LEU CA C 55.581 0.100 1 77 60 21 LEU CB C 42.228 0.100 1 78 60 21 LEU N N 121.505 0.100 1 79 61 22 PHE H H 8.122 0.020 1 80 61 22 PHE C C 175.520 0.100 1 81 61 22 PHE CA C 57.792 0.100 1 82 61 22 PHE CB C 39.437 0.100 1 83 61 22 PHE N N 119.521 0.100 1 84 62 23 ASP H H 8.211 0.020 1 85 62 23 ASP C C 176.291 0.100 1 86 62 23 ASP CA C 54.206 0.100 1 87 62 23 ASP CB C 41.444 0.100 1 88 62 23 ASP N N 121.789 0.100 1 89 63 24 SER H H 8.338 0.020 1 90 63 24 SER C C 175.360 0.100 1 91 63 24 SER CA C 59.004 0.100 1 92 63 24 SER CB C 63.934 0.100 1 93 63 24 SER N N 116.885 0.100 1 94 64 25 GLY H H 8.552 0.020 1 95 64 25 GLY C C 174.459 0.100 1 96 64 25 GLY CA C 45.575 0.100 1 97 64 25 GLY N N 110.610 0.100 1 98 65 26 CYS H H 8.215 0.020 1 99 65 26 CYS C C 175.164 0.100 1 100 65 26 CYS CA C 58.609 0.100 1 101 65 26 CYS CB C 28.061 0.100 1 102 65 26 CYS N N 118.188 0.100 1 103 66 27 GLY H H 8.581 0.020 1 104 66 27 GLY C C 174.597 0.100 1 105 66 27 GLY CA C 45.472 0.100 1 106 66 27 GLY N N 111.125 0.100 1 107 67 28 GLY H H 8.366 0.020 1 108 67 28 GLY C C 174.662 0.100 1 109 67 28 GLY CA C 45.390 0.100 1 110 67 28 GLY N N 108.910 0.100 1 111 68 29 GLY H H 8.360 0.020 1 112 68 29 GLY C C 174.249 0.100 1 113 68 29 GLY CA C 45.269 0.100 1 114 68 29 GLY N N 108.868 0.100 1 115 69 30 GLU H H 8.489 0.020 1 116 69 30 GLU C C 177.116 0.100 1 117 69 30 GLU CA C 56.858 0.100 1 118 69 30 GLU CB C 29.687 0.100 1 119 69 30 GLU N N 120.494 0.100 1 120 70 31 GLY H H 8.523 0.020 1 121 70 31 GLY C C 173.991 0.100 1 122 70 31 GLY CA C 45.408 0.100 1 123 70 31 GLY N N 109.863 0.100 1 124 71 32 VAL H H 7.898 0.020 1 125 71 32 VAL C C 175.967 0.100 1 126 71 32 VAL CA C 62.056 0.100 1 127 71 32 VAL CB C 32.876 0.100 1 128 71 32 VAL N N 118.629 0.100 1 129 72 33 GLU H H 8.579 0.020 1 130 72 33 GLU C C 176.504 0.100 1 131 72 33 GLU CA C 56.426 0.100 1 132 72 33 GLU CB C 30.427 0.100 1 133 72 33 GLU N N 124.946 0.100 1 134 73 34 THR H H 8.297 0.020 1 135 73 34 THR C C 175.587 0.100 1 136 73 34 THR CA C 62.008 0.100 1 137 73 34 THR CB C 70.266 0.100 1 138 73 34 THR N N 115.517 0.100 1 139 74 35 GLY H H 8.887 0.020 1 140 74 35 GLY C C 173.214 0.100 1 141 74 35 GLY CA C 45.624 0.100 1 142 74 35 GLY N N 112.089 0.100 1 143 75 36 ALA H H 8.109 0.020 1 144 75 36 ALA C C 174.329 0.100 1 145 75 36 ALA CA C 51.770 0.100 1 146 75 36 ALA CB C 22.624 0.100 1 147 75 36 ALA N N 118.627 0.100 1 148 76 37 LYS H H 8.589 0.020 1 149 76 37 LYS C C 174.296 0.100 1 150 76 37 LYS CA C 55.128 0.100 1 151 76 37 LYS CB C 34.823 0.100 1 152 76 37 LYS N N 121.302 0.100 1 153 77 38 LEU H H 9.417 0.020 1 154 77 38 LEU C C 175.944 0.100 1 155 77 38 LEU CA C 52.593 0.100 1 156 77 38 LEU CB C 43.764 0.100 1 157 77 38 LEU N N 120.908 0.100 1 158 78 39 LEU H H 9.057 0.020 1 159 78 39 LEU C C 176.437 0.100 1 160 78 39 LEU CA C 54.016 0.100 1 161 78 39 LEU CB C 43.333 0.100 1 162 78 39 LEU N N 124.378 0.100 1 163 79 40 VAL H H 8.994 0.020 1 164 79 40 VAL C C 174.626 0.100 1 165 79 40 VAL CA C 60.849 0.100 1 166 79 40 VAL CB C 32.986 0.100 1 167 79 40 VAL N N 108.479 0.100 1 168 80 41 SER H H 9.564 0.020 1 169 80 41 SER C C 173.107 0.100 1 170 80 41 SER CA C 57.318 0.100 1 171 80 41 SER CB C 65.516 0.100 1 172 80 41 SER N N 121.116 0.100 1 173 81 42 ASN H H 8.779 0.020 1 174 81 42 ASN C C 176.631 0.100 1 175 81 42 ASN CA C 53.971 0.100 1 176 81 42 ASN CB C 39.349 0.100 1 177 81 42 ASN N N 115.878 0.100 1 178 82 43 LEU H H 8.214 0.020 1 179 82 43 LEU C C 177.732 0.100 1 180 82 43 LEU CA C 53.869 0.100 1 181 82 43 LEU CB C 42.902 0.100 1 182 82 43 LEU N N 117.033 0.100 1 183 83 44 ASP H H 9.382 0.020 1 184 83 44 ASP C C 177.874 0.100 1 185 83 44 ASP CA C 54.615 0.100 1 186 83 44 ASP CB C 43.349 0.100 1 187 83 44 ASP N N 121.914 0.100 1 188 84 45 PHE H H 8.218 0.020 1 189 84 45 PHE C C 175.638 0.100 1 190 84 45 PHE CA C 59.414 0.100 1 191 84 45 PHE CB C 38.010 0.100 1 192 84 45 PHE N N 123.825 0.100 1 193 85 46 GLY H H 8.969 0.020 1 194 85 46 GLY C C 174.780 0.100 1 195 85 46 GLY CA C 44.928 0.100 1 196 85 46 GLY N N 107.374 0.100 1 197 86 47 VAL H H 7.273 0.020 1 198 86 47 VAL C C 175.992 0.100 1 199 86 47 VAL CA C 64.112 0.100 1 200 86 47 VAL CB C 31.293 0.100 1 201 86 47 VAL N N 122.399 0.100 1 202 87 48 SER H H 9.468 0.020 1 203 87 48 SER C C 175.111 0.100 1 204 87 48 SER CA C 56.783 0.100 1 205 87 48 SER CB C 67.922 0.100 1 206 87 48 SER N N 126.228 0.100 1 207 88 49 ASP H H 8.742 0.020 1 208 88 49 ASP C C 177.965 0.100 1 209 88 49 ASP CA C 58.221 0.100 1 210 88 49 ASP CB C 40.332 0.100 1 211 88 49 ASP N N 120.347 0.100 1 212 89 50 ALA H H 8.246 0.020 1 213 89 50 ALA C C 180.207 0.100 1 214 89 50 ALA CA C 55.075 0.100 1 215 89 50 ALA CB C 18.231 0.100 1 216 89 50 ALA N N 119.983 0.100 1 217 90 51 ASP H H 7.586 0.020 1 218 90 51 ASP C C 178.654 0.100 1 219 90 51 ASP CA C 57.276 0.100 1 220 90 51 ASP CB C 41.498 0.100 1 221 90 51 ASP N N 117.717 0.100 1 222 91 52 ILE H H 7.608 0.020 1 223 91 52 ILE C C 177.721 0.100 1 224 91 52 ILE CA C 61.742 0.100 1 225 91 52 ILE CB C 36.154 0.100 1 226 91 52 ILE N N 117.722 0.100 1 227 92 53 GLN H H 8.661 0.020 1 228 92 53 GLN C C 177.319 0.100 1 229 92 53 GLN CA C 59.870 0.100 1 230 92 53 GLN CB C 27.675 0.100 1 231 92 53 GLN N N 121.058 0.100 1 232 93 54 GLU H H 7.920 0.020 1 233 93 54 GLU C C 179.005 0.100 1 234 93 54 GLU CA C 59.004 0.100 1 235 93 54 GLU CB C 29.415 0.100 1 236 93 54 GLU N N 116.293 0.100 1 237 94 55 LEU H H 7.546 0.020 1 238 94 55 LEU C C 179.565 0.100 1 239 94 55 LEU CA C 57.444 0.100 1 240 94 55 LEU CB C 43.059 0.100 1 241 94 55 LEU N N 117.657 0.100 1 242 95 56 PHE H H 7.919 0.020 1 243 95 56 PHE C C 176.828 0.100 1 244 95 56 PHE CA C 61.514 0.100 1 245 95 56 PHE CB C 39.798 0.100 1 246 95 56 PHE N N 113.117 0.100 1 247 96 57 ALA H H 8.538 0.020 1 248 96 57 ALA C C 179.065 0.100 1 249 96 57 ALA CA C 54.824 0.100 1 250 96 57 ALA CB C 18.112 0.100 1 251 96 57 ALA N N 122.218 0.100 1 252 97 58 GLU H H 7.416 0.020 1 253 97 58 GLU C C 177.048 0.100 1 254 97 58 GLU CA C 57.749 0.100 1 255 97 58 GLU CB C 29.584 0.100 1 256 97 58 GLU N N 113.488 0.100 1 257 98 59 PHE H H 7.774 0.020 1 258 98 59 PHE C C 174.768 0.100 1 259 98 59 PHE CA C 59.865 0.100 1 260 98 59 PHE CB C 39.995 0.100 1 261 98 59 PHE N N 115.460 0.100 1 262 99 60 GLY H H 7.554 0.020 1 263 99 60 GLY C C 171.974 0.100 1 264 99 60 GLY CA C 44.862 0.100 1 265 99 60 GLY N N 105.117 0.100 1 266 100 61 THR H H 8.223 0.020 1 267 100 61 THR C C 175.071 0.100 1 268 100 61 THR CA C 64.218 0.100 1 269 100 61 THR CB C 69.372 0.100 1 270 100 61 THR N N 112.861 0.100 1 271 101 62 LEU H H 8.887 0.020 1 272 101 62 LEU C C 177.314 0.100 1 273 101 62 LEU CA C 53.780 0.100 1 274 101 62 LEU CB C 42.958 0.100 1 275 101 62 LEU N N 127.997 0.100 1 276 102 63 LYS H H 8.911 0.020 1 277 102 63 LYS C C 176.362 0.100 1 278 102 63 LYS CA C 56.523 0.100 1 279 102 63 LYS CB C 32.943 0.100 1 280 102 63 LYS N N 122.182 0.100 1 281 103 64 LYS H H 7.463 0.020 1 282 103 64 LYS C C 174.013 0.100 1 283 103 64 LYS CA C 56.679 0.100 1 284 103 64 LYS CB C 35.560 0.100 1 285 103 64 LYS N N 117.299 0.100 1 286 104 65 ALA H H 8.730 0.020 1 287 104 65 ALA C C 173.742 0.100 1 288 104 65 ALA CA C 52.118 0.100 1 289 104 65 ALA CB C 19.980 0.100 1 290 104 65 ALA N N 128.251 0.100 1 291 105 66 ALA H H 8.196 0.020 1 292 105 66 ALA C C 176.385 0.100 1 293 105 66 ALA CA C 51.296 0.100 1 294 105 66 ALA CB C 22.356 0.100 1 295 105 66 ALA N N 123.790 0.100 1 296 106 67 VAL H H 9.295 0.020 1 297 106 67 VAL C C 175.005 0.100 1 298 106 67 VAL CA C 62.673 0.100 1 299 106 67 VAL CB C 32.835 0.100 1 300 106 67 VAL N N 128.131 0.100 1 301 107 68 ASP H H 8.500 0.020 1 302 107 68 ASP C C 173.283 0.100 1 303 107 68 ASP CA C 54.321 0.100 1 304 107 68 ASP CB C 41.807 0.100 1 305 107 68 ASP N N 125.417 0.100 1 306 108 69 TYR H H 8.428 0.020 1 307 108 69 TYR C C 176.832 0.100 1 308 108 69 TYR CA C 57.132 0.100 1 309 108 69 TYR CB C 42.516 0.100 1 310 108 69 TYR N N 120.382 0.100 1 311 109 70 ASP H H 9.047 0.020 1 312 109 70 ASP C C 178.362 0.100 1 313 109 70 ASP CA C 52.313 0.100 1 314 109 70 ASP CB C 42.516 0.100 1 315 109 70 ASP N N 121.165 0.100 1 316 110 71 ARG H H 8.508 0.020 1 317 110 71 ARG C C 177.343 0.100 1 318 110 71 ARG CA C 58.475 0.100 1 319 110 71 ARG CB C 29.579 0.100 1 320 110 71 ARG N N 117.605 0.100 1 321 111 72 SER H H 8.450 0.020 1 322 111 72 SER C C 174.513 0.100 1 323 111 72 SER CA C 58.430 0.100 1 324 111 72 SER CB C 64.167 0.100 1 325 111 72 SER N N 115.545 0.100 1 326 112 73 GLY H H 8.263 0.020 1 327 112 73 GLY C C 173.592 0.100 1 328 112 73 GLY CA C 45.435 0.100 1 329 112 73 GLY N N 109.788 0.100 1 330 113 74 ARG H H 8.311 0.020 1 331 113 74 ARG C C 176.220 0.100 1 332 113 74 ARG CA C 55.246 0.100 1 333 113 74 ARG CB C 30.807 0.100 1 334 113 74 ARG N N 122.277 0.100 1 335 114 75 SER H H 8.856 0.020 1 336 114 75 SER C C 175.950 0.100 1 337 114 75 SER CA C 58.162 0.100 1 338 114 75 SER CB C 64.007 0.100 1 339 114 75 SER N N 118.626 0.100 1 340 115 76 LEU H H 8.796 0.020 1 341 115 76 LEU C C 178.838 0.100 1 342 115 76 LEU CA C 54.885 0.100 1 343 115 76 LEU CB C 42.244 0.100 1 344 115 76 LEU N N 125.280 0.100 1 345 116 77 GLY H H 9.635 0.020 1 346 116 77 GLY C C 172.171 0.100 1 347 116 77 GLY CA C 46.025 0.100 1 348 116 77 GLY N N 109.496 0.100 1 349 117 78 THR H H 7.081 0.020 1 350 117 78 THR C C 172.491 0.100 1 351 117 78 THR CA C 58.464 0.100 1 352 117 78 THR CB C 72.247 0.100 1 353 117 78 THR N N 106.729 0.100 1 354 118 79 ALA H H 9.199 0.020 1 355 118 79 ALA C C 174.451 0.100 1 356 118 79 ALA CA C 50.892 0.100 1 357 118 79 ALA CB C 23.203 0.100 1 358 118 79 ALA N N 119.409 0.100 1 359 119 80 ASP H H 8.249 0.020 1 360 119 80 ASP C C 175.185 0.100 1 361 119 80 ASP CA C 52.813 0.100 1 362 119 80 ASP CB C 43.391 0.100 1 363 119 80 ASP N N 121.383 0.100 1 364 120 81 VAL H H 8.260 0.020 1 365 120 81 VAL C C 173.904 0.100 1 366 120 81 VAL CA C 61.156 0.100 1 367 120 81 VAL CB C 33.816 0.100 1 368 120 81 VAL N N 123.022 0.100 1 369 121 82 HIS H H 9.244 0.020 1 370 121 82 HIS C C 174.903 0.100 1 371 121 82 HIS CA C 53.413 0.100 1 372 121 82 HIS CB C 34.354 0.100 1 373 121 82 HIS N N 127.297 0.100 1 374 122 83 PHE H H 9.287 0.020 1 375 122 83 PHE C C 175.563 0.100 1 376 122 83 PHE CA C 58.275 0.100 1 377 122 83 PHE CB C 41.397 0.100 1 378 122 83 PHE N N 125.247 0.100 1 379 123 84 GLU H H 8.208 0.020 1 380 123 84 GLU C C 176.438 0.100 1 381 123 84 GLU CA C 59.345 0.100 1 382 123 84 GLU CB C 30.394 0.100 1 383 123 84 GLU N N 120.670 0.100 1 384 124 85 ARG H H 9.294 0.020 1 385 124 85 ARG C C 176.891 0.100 1 386 124 85 ARG CA C 54.148 0.100 1 387 124 85 ARG CB C 31.470 0.100 1 388 124 85 ARG N N 115.146 0.100 1 389 125 86 ARG H H 9.384 0.020 1 390 125 86 ARG C C 177.298 0.100 1 391 125 86 ARG CA C 59.876 0.100 1 392 125 86 ARG CB C 29.720 0.100 1 393 125 86 ARG N N 127.443 0.100 1 394 126 87 ALA H H 9.182 0.020 1 395 126 87 ALA C C 180.004 0.100 1 396 126 87 ALA CA C 55.266 0.100 1 397 126 87 ALA CB C 18.546 0.100 1 398 126 87 ALA N N 118.438 0.100 1 399 127 88 ASP H H 6.787 0.020 1 400 127 88 ASP C C 176.296 0.100 1 401 127 88 ASP CA C 56.718 0.100 1 402 127 88 ASP CB C 40.453 0.100 1 403 127 88 ASP N N 117.791 0.100 1 404 128 89 ALA H H 6.728 0.020 1 405 128 89 ALA C C 179.043 0.100 1 406 128 89 ALA CA C 54.073 0.100 1 407 128 89 ALA CB C 18.726 0.100 1 408 128 89 ALA N N 121.491 0.100 1 409 129 90 LEU H H 7.882 0.020 1 410 129 90 LEU C C 179.629 0.100 1 411 129 90 LEU CA C 57.917 0.100 1 412 129 90 LEU CB C 41.248 0.100 1 413 129 90 LEU N N 115.858 0.100 1 414 130 91 LYS H H 7.351 0.020 1 415 130 91 LYS C C 178.292 0.100 1 416 130 91 LYS CA C 59.660 0.100 1 417 130 91 LYS CB C 32.516 0.100 1 418 130 91 LYS N N 119.974 0.100 1 419 131 92 ALA H H 7.595 0.020 1 420 131 92 ALA C C 178.791 0.100 1 421 131 92 ALA CA C 54.444 0.100 1 422 131 92 ALA CB C 19.604 0.100 1 423 131 92 ALA N N 122.170 0.100 1 424 132 93 MET H H 8.155 0.020 1 425 132 93 MET C C 177.028 0.100 1 426 132 93 MET CA C 59.551 0.100 1 427 132 93 MET CB C 33.139 0.100 1 428 132 93 MET N N 115.989 0.100 1 429 133 94 LYS H H 7.804 0.020 1 430 133 94 LYS C C 178.574 0.100 1 431 133 94 LYS CA C 58.855 0.100 1 432 133 94 LYS CB C 32.120 0.100 1 433 133 94 LYS N N 117.283 0.100 1 434 134 95 GLN H H 7.591 0.020 1 435 134 95 GLN C C 177.375 0.100 1 436 134 95 GLN CA C 58.050 0.100 1 437 134 95 GLN CB C 28.543 0.100 1 438 134 95 GLN N N 116.277 0.100 1 439 135 96 TYR H H 7.632 0.020 1 440 135 96 TYR C C 176.546 0.100 1 441 135 96 TYR CA C 58.678 0.100 1 442 135 96 TYR CB C 40.102 0.100 1 443 135 96 TYR N N 112.378 0.100 1 444 136 97 LYS H H 8.336 0.020 1 445 136 97 LYS C C 177.839 0.100 1 446 136 97 LYS CA C 60.217 0.100 1 447 136 97 LYS CB C 32.320 0.100 1 448 136 97 LYS N N 122.409 0.100 1 449 137 98 GLY H H 9.191 0.020 1 450 137 98 GLY C C 173.530 0.100 1 451 137 98 GLY CA C 45.801 0.100 1 452 137 98 GLY N N 116.555 0.100 1 453 138 99 VAL H H 8.168 0.020 1 454 138 99 VAL C C 175.001 0.100 1 455 138 99 VAL CA C 60.741 0.100 1 456 138 99 VAL CB C 32.793 0.100 1 457 138 99 VAL N N 124.246 0.100 1 458 140 101 LEU H H 8.145 0.020 1 459 140 101 LEU C C 176.619 0.100 1 460 140 101 LEU CA C 54.244 0.100 1 461 140 101 LEU CB C 42.962 0.100 1 462 140 101 LEU N N 126.023 0.100 1 463 141 102 ASP H H 9.535 0.020 1 464 141 102 ASP C C 175.866 0.100 1 465 141 102 ASP CA C 55.327 0.100 1 466 141 102 ASP CB C 39.029 0.100 1 467 141 102 ASP N N 128.920 0.100 1 468 142 103 GLY H H 8.376 0.020 1 469 142 103 GLY C C 174.150 0.100 1 470 142 103 GLY CA C 45.300 0.100 1 471 142 103 GLY N N 101.273 0.100 1 472 143 104 ARG H H 7.600 0.020 1 473 143 104 ARG C C 174.907 0.100 1 474 143 104 ARG CA C 53.011 0.100 1 475 143 104 ARG CB C 32.088 0.100 1 476 143 104 ARG N N 120.772 0.100 1 477 145 106 MET H H 8.302 0.020 1 478 145 106 MET C C 176.058 0.100 1 479 145 106 MET CA C 57.611 0.100 1 480 145 106 MET CB C 35.279 0.100 1 481 145 106 MET N N 126.591 0.100 1 482 146 107 ASP H H 8.131 0.020 1 483 146 107 ASP C C 175.538 0.100 1 484 146 107 ASP CA C 53.070 0.100 1 485 146 107 ASP CB C 42.147 0.100 1 486 146 107 ASP N N 125.245 0.100 1 487 147 108 ILE H H 7.768 0.020 1 488 147 108 ILE C C 173.632 0.100 1 489 147 108 ILE CA C 60.858 0.100 1 490 147 108 ILE CB C 42.876 0.100 1 491 147 108 ILE N N 121.322 0.100 1 492 148 109 GLN H H 8.559 0.020 1 493 148 109 GLN C C 173.744 0.100 1 494 148 109 GLN CA C 53.744 0.100 1 495 148 109 GLN CB C 32.728 0.100 1 496 148 109 GLN N N 124.202 0.100 1 497 149 110 LEU H H 8.666 0.020 1 498 149 110 LEU C C 176.642 0.100 1 499 149 110 LEU CA C 54.912 0.100 1 500 149 110 LEU CB C 43.177 0.100 1 501 149 110 LEU N N 125.936 0.100 1 502 150 111 VAL H H 8.684 0.020 1 503 150 111 VAL C C 175.167 0.100 1 504 150 111 VAL CA C 62.375 0.100 1 505 150 111 VAL CB C 32.814 0.100 1 506 150 111 VAL N N 126.888 0.100 1 507 151 112 ALA H H 8.532 0.020 1 508 151 112 ALA C C 177.179 0.100 1 509 151 112 ALA CA C 52.183 0.100 1 510 151 112 ALA CB C 19.632 0.100 1 511 151 112 ALA N N 128.953 0.100 1 512 152 113 SER H H 8.386 0.020 1 513 152 113 SER C C 174.361 0.100 1 514 152 113 SER CA C 58.380 0.100 1 515 152 113 SER CB C 64.087 0.100 1 516 152 113 SER N N 115.652 0.100 1 517 153 114 GLN H H 8.538 0.020 1 518 153 114 GLN C C 175.953 0.100 1 519 153 114 GLN CA C 56.207 0.100 1 520 153 114 GLN CB C 29.314 0.100 1 521 153 114 GLN N N 122.218 0.100 1 522 154 115 ILE H H 8.125 0.020 1 523 154 115 ILE C C 175.694 0.100 1 524 154 115 ILE CA C 61.506 0.100 1 525 154 115 ILE CB C 38.795 0.100 1 526 154 115 ILE N N 121.004 0.100 1 527 155 116 ASP H H 8.326 0.020 1 528 155 116 ASP C C 176.358 0.100 1 529 155 116 ASP CA C 54.305 0.100 1 530 155 116 ASP CB C 41.119 0.100 1 531 155 116 ASP N N 123.705 0.100 1 532 156 117 LEU H H 8.203 0.020 1 533 156 117 LEU C C 177.729 0.100 1 534 156 117 LEU CA C 55.694 0.100 1 535 156 117 LEU CB C 42.282 0.100 1 536 156 117 LEU N N 122.729 0.100 1 537 157 118 GLU H H 8.241 0.020 1 538 157 118 GLU C C 176.487 0.100 1 539 157 118 GLU CA C 56.981 0.100 1 540 157 118 GLU CB C 29.928 0.100 1 541 157 118 GLU N N 119.614 0.100 1 542 158 119 HIS H H 8.168 0.020 1 543 158 119 HIS C C 174.706 0.100 1 544 158 119 HIS CA C 55.889 0.100 1 545 158 119 HIS CB C 29.546 0.100 1 546 158 119 HIS N N 118.274 0.100 1 547 163 124 HIS H H 8.231 0.020 1 548 163 124 HIS C C 179.019 0.100 1 549 163 124 HIS CA C 57.257 0.100 1 550 163 124 HIS CB C 30.173 0.100 1 551 163 124 HIS N N 125.246 0.100 1 stop_ save_