data_19500 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HuR RRM3 S318D mutant ; _BMRB_accession_number 19500 _BMRB_flat_file_name bmr19500.str _Entry_type original _Submission_date 2013-09-16 _Accession_date 2013-09-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'HUMAN HUR PROTEIN RRM3 AND DOMAIN MUTANTS S318D AND S318D' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Blanco Francisco . Sr. 2 Scheiba Rafael . Sr. 3 'Ibanez de Opakua' Alain . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 224 "13C chemical shifts" 311 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-02-05 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19494 'HuR RRM3 WT' 19499 'HuR RRM3 W261E mutant' stop_ _Original_release_date 2015-02-05 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'The C-terminal RNA binding motif of HuR is a multi-functional domain leading to HuR oligomerization and binding to U-rich RNA targets' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25584704 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Scheiba Rafael M. . 2 'Ibanez de Opakua' Alain . . 3 Diaz-Quintana Antonio . . 4 Cruz-Gallardo Isabel . . 5 Martinez-Cruz Luis A. . 6 Martinez-Chantar Maria L. . 7 Blanco Francisco J. . 8 Diaz-Moreno Irene . . stop_ _Journal_abbreviation 'RNA Biol.' _Journal_volume 11 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1250 _Page_last 1261 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'HUR RRM3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HUR RRM3 S318D mutant' $HUR_RRM3_S318D_mutant stop_ _System_molecular_weight 14063 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HUR_RRM3_S318D_mutant _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HUR_RRM3_S318D_mutant _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; MKHHHHHHPMSDYDIPTTEI SGRENLYFQSGSEFPAETPS GWCIFIYNLGQDADEGILWQ MFGPFGAVTNVKVIRDFNTN KCKGFGFVTMTNYEEAAMAI ASLNGYRLGDKILQVDFKTN KSHK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 LYS 3 3 HIS 4 4 HIS 5 5 HIS 6 6 HIS 7 7 HIS 8 8 HIS 9 9 PRO 10 10 MET 11 11 SER 12 12 ASP 13 13 TYR 14 14 ASP 15 15 ILE 16 16 PRO 17 17 THR 18 18 THR 19 19 GLU 20 20 ILE 21 21 SER 22 22 GLY 23 23 ARG 24 24 GLU 25 25 ASN 26 26 LEU 27 27 TYR 28 28 PHE 29 29 GLN 30 30 SER 31 31 GLY 32 32 SER 33 33 GLU 34 34 PHE 35 35 PRO 36 36 ALA 37 37 GLU 38 38 THR 39 39 PRO 40 40 SER 41 41 GLY 42 244 TRP 43 245 CYS 44 246 ILE 45 247 PHE 46 248 ILE 47 249 TYR 48 250 ASN 49 251 LEU 50 252 GLY 51 253 GLN 52 254 ASP 53 255 ALA 54 256 ASP 55 257 GLU 56 258 GLY 57 259 ILE 58 260 LEU 59 261 TRP 60 262 GLN 61 263 MET 62 264 PHE 63 265 GLY 64 266 PRO 65 267 PHE 66 268 GLY 67 269 ALA 68 270 VAL 69 271 THR 70 272 ASN 71 273 VAL 72 274 LYS 73 275 VAL 74 276 ILE 75 277 ARG 76 278 ASP 77 279 PHE 78 280 ASN 79 281 THR 80 282 ASN 81 283 LYS 82 284 CYS 83 285 LYS 84 286 GLY 85 287 PHE 86 288 GLY 87 289 PHE 88 290 VAL 89 291 THR 90 292 MET 91 293 THR 92 294 ASN 93 295 TYR 94 296 GLU 95 297 GLU 96 298 ALA 97 299 ALA 98 300 MET 99 301 ALA 100 302 ILE 101 303 ALA 102 304 SER 103 305 LEU 104 306 ASN 105 307 GLY 106 308 TYR 107 309 ARG 108 310 LEU 109 311 GLY 110 312 ASP 111 313 LYS 112 314 ILE 113 315 LEU 114 316 GLN 115 317 VAL 116 318 ASP 117 319 PHE 118 320 LYS 119 321 THR 120 322 ASN 121 323 LYS 122 324 SER 123 325 HIS 124 326 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19494 HUR_RRM3_polypeptide 100.00 124 99.19 99.19 1.41e-87 BMRB 19499 HUR_RRM3_W261E_mutant 100.00 124 98.39 98.39 4.85e-86 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HUR_RRM3_S318D_mutant Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $HUR_RRM3_S318D_mutant 'recombinant technology' . Escherichia coli BL21 DE3 'pET M11' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HUR_RRM3_S318D_mutant 179 uM '[U-99% 13C; U-99% 15N]' DTT 3 mM 'natural abundance' D2O 5 % 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DSS 30 uM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_MARS _Saveframe_category software _Name MARS _Version . loop_ _Vendor _Address _Electronic_address '(MARS) Zweckstetter' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)HA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)HA' _Sample_label $sample_1 save_ save_3D_HN(CA)HA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)HA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.3 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CACB' '3D HN(COCA)HA' '3D HN(CA)HA' '3D HN(CO)CA' '3D HN(CA)CO' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HUR RRM3 S318D mutant' _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 1 1 MET HA H 4.427 0.01 1 2 1 1 MET C C 177.157 0.05 1 3 1 1 MET CA C 54.829 0.1 1 4 1 1 MET CB C 31.527 0.1 1 5 2 2 LYS H H 8.141 0.01 1 6 2 2 LYS HA H 4.273 0.01 1 7 2 2 LYS C C 175.582 0.05 1 8 2 2 LYS CA C 55.648 0.1 1 9 2 2 LYS CB C 31.096 0.1 1 10 2 2 LYS N N 119.819 0.05 1 11 9 9 PRO HA H 4.36 0.01 1 12 9 9 PRO C C 177.066 0.05 1 13 9 9 PRO CA C 63.506 0.1 1 14 9 9 PRO CB C 32.084 0.1 1 15 10 10 MET H H 8.747 0.01 1 16 10 10 MET HA H 4.479 0.01 1 17 10 10 MET C C 176.424 0.05 1 18 10 10 MET CA C 55.628 0.1 1 19 10 10 MET CB C 32.917 0.1 1 20 10 10 MET N N 120.096 0.05 1 21 11 11 SER H H 8.251 0.01 1 22 11 11 SER HA H 4.402 0.01 1 23 11 11 SER C C 174.318 0.05 1 24 11 11 SER CA C 58.563 0.1 1 25 11 11 SER CB C 64.012 0.1 1 26 11 11 SER N N 116.164 0.05 1 27 12 12 ASP H H 8.305 0.01 1 28 12 12 ASP HA H 4.519 0.01 1 29 12 12 ASP C C 175.85 0.05 1 30 12 12 ASP CA C 54.807 0.1 1 31 12 12 ASP CB C 40.914 0.1 1 32 12 12 ASP N N 121.631 0.05 1 33 13 13 TYR H H 7.875 0.01 1 34 13 13 TYR HA H 4.504 0.01 1 35 13 13 TYR C C 175.246 0.05 1 36 13 13 TYR CA C 57.687 0.1 1 37 13 13 TYR CB C 38.894 0.1 1 38 13 13 TYR N N 118.742 0.05 1 39 14 14 ASP H H 8.114 0.01 1 40 14 14 ASP HA H 4.593 0.01 1 41 14 14 ASP C C 175.397 0.05 1 42 14 14 ASP CA C 54.174 0.1 1 43 14 14 ASP CB C 41.344 0.1 1 44 14 14 ASP N N 121.525 0.05 1 45 15 15 ILE H H 7.897 0.01 1 46 15 15 ILE HA H 4.354 0.01 1 47 15 15 ILE C C 174.555 0.05 1 48 15 15 ILE CA C 58.817 0.1 1 49 15 15 ILE CB C 38.739 0.1 1 50 15 15 ILE N N 122.118 0.05 1 51 16 16 PRO HA H 4.479 0.01 1 52 16 16 PRO C C 177.211 0.05 1 53 16 16 PRO CA C 63.243 0.1 1 54 16 16 PRO CB C 32.179 0.1 1 55 17 17 THR H H 8.283 0.01 1 56 17 17 THR HA H 4.339 0.01 1 57 17 17 THR C C 174.958 0.05 1 58 17 17 THR CA C 62.138 0.1 1 59 17 17 THR CB C 69.68 0.1 1 60 17 17 THR N N 114.485 0.05 1 61 18 18 THR H H 8.045 0.01 1 62 18 18 THR HA H 4.32 0.01 1 63 18 18 THR C C 174.646 0.05 1 64 18 18 THR CA C 62.045 0.1 1 65 18 18 THR CB C 69.665 0.1 1 66 18 18 THR N N 115.095 0.05 1 67 19 19 GLU H H 8.372 0.01 1 68 19 19 GLU HA H 4.307 0.01 1 69 19 19 GLU C C 176.529 0.05 1 70 19 19 GLU CA C 56.724 0.1 1 71 19 19 GLU CB C 30.273 0.1 1 72 19 19 GLU N N 122.98 0.05 1 73 20 20 ILE H H 8.115 0.01 1 74 20 20 ILE HA H 4.154 0.01 1 75 20 20 ILE C C 176.413 0.05 1 76 20 20 ILE CA C 61.429 0.1 1 77 20 20 ILE CB C 38.732 0.1 1 78 20 20 ILE N N 121.365 0.05 1 79 21 21 SER H H 8.411 0.01 1 80 21 21 SER HA H 4.427 0.01 1 81 21 21 SER C C 175.297 0.05 1 82 21 21 SER CA C 58.814 0.1 1 83 21 21 SER CB C 63.895 0.1 1 84 21 21 SER N N 119.367 0.05 1 85 22 22 GLY H H 8.522 0.01 1 86 22 22 GLY C C 174.55 0.05 1 87 22 22 GLY CA C 45.658 0.1 1 88 22 22 GLY N N 111.158 0.05 1 89 23 23 ARG H H 8.126 0.01 1 90 23 23 ARG HA H 4.259 0.01 1 91 23 23 ARG C C 176.537 0.05 1 92 23 23 ARG CA C 56.456 0.1 1 93 23 23 ARG CB C 30.698 0.1 1 94 23 23 ARG N N 120.103 0.05 1 95 24 24 GLU H H 8.656 0.01 1 96 24 24 GLU HA H 4.148 0.01 1 97 24 24 GLU C C 176.451 0.05 1 98 24 24 GLU CA C 57.508 0.1 1 99 24 24 GLU CB C 29.8 0.1 1 100 24 24 GLU N N 120.706 0.05 1 101 25 25 ASN H H 8.318 0.01 1 102 25 25 ASN HA H 4.6 0.01 1 103 25 25 ASN HD21 H 6.865 0.01 2 104 25 25 ASN HD22 H 7.553 0.01 2 105 25 25 ASN C C 175.222 0.05 1 106 25 25 ASN CA C 53.574 0.1 1 107 25 25 ASN CB C 38.787 0.1 1 108 25 25 ASN CG C 176.925 0.1 1 109 25 25 ASN N N 118.436 0.05 1 110 25 25 ASN ND2 N 112.658 0.05 1 111 26 26 LEU H H 7.977 0.01 1 112 26 26 LEU HA H 4.157 0.01 1 113 26 26 LEU C C 177.122 0.05 1 114 26 26 LEU CA C 55.664 0.1 1 115 26 26 LEU CB C 42.211 0.1 1 116 26 26 LEU N N 121.552 0.05 1 117 27 27 TYR H H 7.931 0.01 1 118 27 27 TYR HA H 4.405 0.01 1 119 27 27 TYR C C 175.612 0.05 1 120 27 27 TYR CA C 58.108 0.1 1 121 27 27 TYR CB C 38.624 0.1 1 122 27 27 TYR N N 119.033 0.05 1 123 28 28 PHE H H 7.88 0.01 1 124 28 28 PHE HA H 4.494 0.01 1 125 28 28 PHE C C 175.464 0.05 1 126 28 28 PHE CA C 57.812 0.1 1 127 28 28 PHE CB C 39.562 0.1 1 128 28 28 PHE N N 120.281 0.05 1 129 29 29 GLN H H 8.153 0.01 1 130 29 29 GLN HA H 4.32 0.01 1 131 29 29 GLN HE21 H 6.816 0.01 2 132 29 29 GLN HE22 H 7.446 0.01 2 133 29 29 GLN C C 175.755 0.05 1 134 29 29 GLN CA C 55.765 0.1 1 135 29 29 GLN CB C 29.934 0.1 1 136 29 29 GLN CG C 33.83 0.1 1 137 29 29 GLN CD C 180.353 0.1 1 138 29 29 GLN N N 121.391 0.05 1 139 29 29 GLN NE2 N 112.045 0.05 1 140 30 30 SER H H 7.947 0.01 1 141 30 30 SER N N 123.399 0.05 1 142 31 31 GLY C C 174.311 0.05 1 143 31 31 GLY CA C 45.533 0.1 1 144 32 32 SER H H 8.127 0.01 1 145 32 32 SER HA H 4.395 0.01 1 146 32 32 SER C C 174.33 0.05 1 147 32 32 SER CA C 58.503 0.1 1 148 32 32 SER CB C 63.978 0.1 1 149 32 32 SER N N 115.173 0.05 1 150 33 33 GLU H H 8.44 0.01 1 151 33 33 GLU HA H 4.159 0.01 1 152 33 33 GLU C C 175.633 0.05 1 153 33 33 GLU CA C 56.775 0.1 1 154 33 33 GLU CB C 30.194 0.1 1 155 33 33 GLU N N 121.887 0.05 1 156 34 34 PHE H H 8.057 0.01 1 157 34 34 PHE HA H 4.767 0.01 1 158 34 34 PHE C C 173.717 0.05 1 159 34 34 PHE CA C 55.447 0.1 1 160 34 34 PHE CB C 39.126 0.1 1 161 34 34 PHE N N 120.688 0.05 1 162 35 35 PRO HA H 4.35 0.01 1 163 35 35 PRO C C 176.306 0.05 1 164 35 35 PRO CA C 63.088 0.1 1 165 35 35 PRO CB C 31.933 0.1 1 166 36 36 ALA H H 8.307 0.01 1 167 36 36 ALA HA H 4.255 0.01 1 168 36 36 ALA C C 177.54 0.05 1 169 36 36 ALA CA C 52.538 0.1 1 170 36 36 ALA CB C 19.444 0.1 1 171 36 36 ALA N N 124.114 0.05 1 172 37 37 GLU H H 8.269 0.01 1 173 37 37 GLU HA H 4.185 0.01 1 174 37 37 GLU C C 176.159 0.05 1 175 37 37 GLU CA C 56.373 0.1 1 176 37 37 GLU CB C 30.435 0.1 1 177 37 37 GLU N N 119.437 0.05 1 178 38 38 THR H H 8.163 0.01 1 179 38 38 THR HA H 4.552 0.01 1 180 38 38 THR C C 172.947 0.05 1 181 38 38 THR CA C 59.584 0.1 1 182 38 38 THR CB C 69.778 0.1 1 183 38 38 THR N N 117.39 0.05 1 184 39 39 PRO HA H 4.355 0.01 1 185 39 39 PRO C C 176.635 0.05 1 186 39 39 PRO CA C 63.462 0.1 1 187 39 39 PRO CB C 32.081 0.1 1 188 40 40 SER H H 8.122 0.01 1 189 40 40 SER HA H 4.352 0.01 1 190 40 40 SER C C 174.049 0.05 1 191 40 40 SER CA C 58.115 0.1 1 192 40 40 SER CB C 63.89 0.1 1 193 40 40 SER N N 114.773 0.05 1 194 41 41 GLY H H 7.814 0.01 1 195 41 41 GLY HA2 H 3.793 0.01 2 196 41 41 GLY HA3 H 3.979 0.01 2 197 41 41 GLY C C 172.361 0.05 1 198 41 41 GLY CA C 44.629 0.1 1 199 41 41 GLY N N 109.482 0.05 1 200 244 42 TRP H H 8.941 0.01 1 201 244 42 TRP HA H 4.616 0.01 1 202 244 42 TRP HE1 H 10.184 0.01 1 203 244 42 TRP C C 174.464 0.05 1 204 244 42 TRP CA C 56.723 0.1 1 205 244 42 TRP N N 122.203 0.05 1 206 244 42 TRP NE1 N 128.709 0.05 1 207 245 43 CYS H H 9.068 0.01 1 208 245 43 CYS HA H 4.982 0.01 1 209 245 43 CYS C C 173.481 0.05 1 210 245 43 CYS CA C 58.919 0.1 1 211 245 43 CYS CB C 28.089 0.1 1 212 245 43 CYS N N 124.062 0.05 1 213 246 44 ILE H H 9.788 0.01 1 214 246 44 ILE HA H 4.354 0.01 1 215 246 44 ILE C C 174.509 0.05 1 216 246 44 ILE CA C 61.223 0.1 1 217 246 44 ILE CB C 40.631 0.1 1 218 246 44 ILE N N 132.604 0.05 1 219 247 45 PHE H H 9.331 0.01 1 220 247 45 PHE HA H 5.186 0.01 1 221 247 45 PHE C C 173.492 0.05 1 222 247 45 PHE CA C 55.748 0.1 1 223 247 45 PHE CB C 42.236 0.1 1 224 247 45 PHE N N 126.889 0.05 1 225 248 46 ILE H H 8.304 0.01 1 226 248 46 ILE HA H 4.939 0.01 1 227 248 46 ILE C C 173.39 0.05 1 228 248 46 ILE CA C 60.534 0.1 1 229 248 46 ILE CB C 41.394 0.1 1 230 248 46 ILE N N 123.554 0.05 1 231 249 47 TYR H H 9.21 0.01 1 232 249 47 TYR HA H 5.095 0.01 1 233 249 47 TYR C C 174.522 0.05 1 234 249 47 TYR CA C 56.203 0.1 1 235 249 47 TYR CB C 41.646 0.1 1 236 249 47 TYR N N 123.913 0.05 1 237 250 48 ASN H H 7.77 0.01 1 238 250 48 ASN HA H 4.279 0.01 1 239 250 48 ASN HD21 H 6.881 0.01 2 240 250 48 ASN HD22 H 7.932 0.01 2 241 250 48 ASN C C 174.501 0.05 1 242 250 48 ASN CA C 54.195 0.1 1 243 250 48 ASN CB C 36.858 0.1 1 244 250 48 ASN CG C 178.71 0.1 1 245 250 48 ASN N N 115.866 0.05 1 246 250 48 ASN ND2 N 111.501 0.05 1 247 251 49 LEU H H 7.305 0.01 1 248 251 49 LEU HA H 3.907 0.01 1 249 251 49 LEU C C 178.152 0.05 1 250 251 49 LEU CA C 54.592 0.1 1 251 251 49 LEU CB C 44.282 0.1 1 252 251 49 LEU N N 113.664 0.05 1 253 252 50 GLY H H 8.412 0.01 1 254 252 50 GLY HA2 H 3.9 0.01 9 255 252 50 GLY HA3 H 4.036 0.01 9 256 252 50 GLY C C 174.377 0.05 1 257 252 50 GLY CA C 44.23 0.1 1 258 252 50 GLY N N 107.715 0.05 1 259 253 51 GLN H H 8.529 0.01 1 260 253 51 GLN HA H 4.339 0.01 1 261 253 51 GLN HE21 H 6.871 0.01 2 262 253 51 GLN HE22 H 7.435 0.01 2 263 253 51 GLN C C 176.518 0.05 1 264 253 51 GLN CA C 58.315 0.1 1 265 253 51 GLN CB C 29.04 0.1 1 266 253 51 GLN CG C 34.33 0.1 1 267 253 51 GLN CD C 180.385 0.1 1 268 253 51 GLN N N 116.163 0.05 1 269 253 51 GLN NE2 N 111.531 0.05 1 270 254 52 ASP H H 8.592 0.01 1 271 254 52 ASP HA H 4.801 0.01 1 272 254 52 ASP C C 175.989 0.05 1 273 254 52 ASP CA C 53.23 0.1 1 274 254 52 ASP CB C 40.504 0.1 1 275 254 52 ASP N N 116.558 0.05 1 276 255 53 ALA H H 7.181 0.01 1 277 255 53 ALA HA H 4.06 0.01 1 278 255 53 ALA C C 175.102 0.05 1 279 255 53 ALA CA C 53.622 0.1 1 280 255 53 ALA CB C 20.432 0.1 1 281 255 53 ALA N N 123.284 0.05 1 282 256 54 ASP H H 7.1 0.01 1 283 256 54 ASP HA H 4.587 0.01 1 284 256 54 ASP C C 174.738 0.05 1 285 256 54 ASP CA C 52.175 0.1 1 286 256 54 ASP CB C 44.071 0.1 1 287 256 54 ASP N N 116.343 0.05 1 288 257 55 GLU H H 9.653 0.01 1 289 257 55 GLU HA H 3.537 0.01 1 290 257 55 GLU C C 177.974 0.05 1 291 257 55 GLU CA C 61.935 0.1 1 292 257 55 GLU CB C 28.455 0.1 1 293 257 55 GLU N N 118.907 0.05 1 294 258 56 GLY H H 8.577 0.01 1 295 258 56 GLY HA2 H 3.973 0.01 9 296 258 56 GLY HA3 H 4.104 0.01 9 297 258 56 GLY C C 176.846 0.05 1 298 258 56 GLY CA C 47.867 0.1 1 299 258 56 GLY N N 106.56 0.05 1 300 259 57 ILE H H 7.739 0.01 1 301 259 57 ILE HA H 4.103 0.01 1 302 259 57 ILE C C 177.788 0.05 1 303 259 57 ILE CA C 62.785 0.1 1 304 259 57 ILE N N 120.851 0.05 1 305 260 58 LEU H H 7.107 0.01 1 306 260 58 LEU HA H 4.302 0.01 1 307 260 58 LEU CA C 58.04 0.1 1 308 260 58 LEU N N 119.771 0.05 1 309 261 59 TRP HE1 H 10.281 0.01 1 310 261 59 TRP NE1 N 128.803 0.05 1 311 262 60 GLN HE21 H 6.937 0.01 2 312 262 60 GLN HE22 H 7.637 0.01 2 313 262 60 GLN CG C 33.95 0.1 1 314 262 60 GLN CD C 180.42 0.1 1 315 262 60 GLN NE2 N 112.143 0.05 1 316 263 61 MET C C 177.136 0.05 1 317 263 61 MET CA C 58.512 0.1 1 318 264 62 PHE H H 8.211 0.01 1 319 264 62 PHE CA C 61.296 0.1 1 320 264 62 PHE N N 113.554 0.05 1 321 271 69 THR HA H 4.633 0.01 1 322 271 69 THR C C 175.35 0.05 1 323 271 69 THR CA C 61.648 0.1 1 324 271 69 THR CB C 69.637 0.1 1 325 272 70 ASN H H 7.317 0.01 1 326 272 70 ASN HA H 4.846 0.01 1 327 272 70 ASN HD21 H 6.833 0.01 2 328 272 70 ASN HD22 H 7.637 0.01 2 329 272 70 ASN C C 172.252 0.05 1 330 272 70 ASN CA C 53.882 0.1 1 331 272 70 ASN CB C 41.978 0.1 1 332 272 70 ASN CG C 176.716 0.1 1 333 272 70 ASN N N 118.132 0.05 1 334 272 70 ASN ND2 N 112.158 0.05 1 335 273 71 VAL H H 7.905 0.01 1 336 273 71 VAL HA H 4.412 0.01 1 337 273 71 VAL C C 174.008 0.05 1 338 273 71 VAL CA C 60.769 0.1 1 339 273 71 VAL CB C 35.377 0.1 1 340 273 71 VAL N N 119.234 0.05 1 341 274 72 LYS H H 8.69 0.01 1 342 274 72 LYS HA H 4.693 0.01 1 343 274 72 LYS C C 174.57 0.05 1 344 274 72 LYS CA C 55.34 0.1 1 345 274 72 LYS CB C 36.467 0.1 1 346 274 72 LYS N N 124.201 0.05 1 347 275 73 VAL H H 8.601 0.01 1 348 275 73 VAL HA H 4.131 0.01 1 349 275 73 VAL C C 174.526 0.05 1 350 275 73 VAL CA C 61.54 0.1 1 351 275 73 VAL CB C 33.602 0.1 1 352 275 73 VAL N N 122.895 0.05 1 353 276 74 ILE H H 7.925 0.01 1 354 276 74 ILE HA H 4.158 0.01 1 355 276 74 ILE C C 175.707 0.05 1 356 276 74 ILE CA C 59.396 0.1 1 357 276 74 ILE CB C 34.502 0.1 1 358 276 74 ILE N N 126.112 0.05 1 359 277 75 ARG H H 8.672 0.01 1 360 277 75 ARG HA H 4.86 0.01 1 361 277 75 ARG C C 175.687 0.05 1 362 277 75 ARG CA C 54.501 0.1 1 363 277 75 ARG CB C 33.539 0.1 1 364 277 75 ARG N N 127.214 0.05 1 365 278 76 ASP H H 8.47 0.01 1 366 278 76 ASP HA H 4.55 0.01 1 367 278 76 ASP C C 177.386 0.05 1 368 278 76 ASP CA C 53.849 0.1 1 369 278 76 ASP CB C 43.243 0.1 1 370 278 76 ASP N N 121.575 0.05 1 371 279 77 PHE HA H 4.352 0.01 1 372 279 77 PHE C C 176.388 0.05 1 373 279 77 PHE CA C 60.225 0.1 1 374 279 77 PHE CB C 39.214 0.1 1 375 280 78 ASN H H 8.689 0.01 1 376 280 78 ASN HA H 4.585 0.01 1 377 280 78 ASN HD21 H 7.016 0.01 2 378 280 78 ASN HD22 H 7.886 0.01 2 379 280 78 ASN C C 176.821 0.05 1 380 280 78 ASN CA C 55.425 0.1 1 381 280 78 ASN CB C 39.321 0.1 1 382 280 78 ASN CG C 176.672 0.1 1 383 280 78 ASN N N 115.785 0.05 1 384 280 78 ASN ND2 N 114.058 0.05 1 385 281 79 THR H H 8.163 0.01 1 386 281 79 THR HA H 4.386 0.01 1 387 281 79 THR C C 175.625 0.05 1 388 281 79 THR CA C 61.683 0.1 1 389 281 79 THR CB C 71.05 0.1 1 390 281 79 THR N N 107.773 0.05 1 391 282 80 ASN H H 8.394 0.01 1 392 282 80 ASN HA H 4.474 0.01 1 393 282 80 ASN HD21 H 6.805 0.01 2 394 282 80 ASN HD22 H 7.521 0.01 2 395 282 80 ASN C C 174.327 0.05 1 396 282 80 ASN CA C 54.804 0.1 1 397 282 80 ASN CB C 38.674 0.1 1 398 282 80 ASN CG C 178.13 0.1 1 399 282 80 ASN N N 117.125 0.05 1 400 282 80 ASN ND2 N 111.919 0.05 1 401 283 81 LYS H H 7.729 0.01 1 402 283 81 LYS HA H 4.577 0.01 1 403 283 81 LYS C C 176.395 0.05 1 404 283 81 LYS CA C 54.638 0.1 1 405 283 81 LYS CB C 33.662 0.1 1 406 283 81 LYS N N 116.77 0.05 1 407 284 82 CYS H H 8.884 0.01 1 408 284 82 CYS HA H 4.306 0.01 1 409 284 82 CYS C C 176.084 0.05 1 410 284 82 CYS CA C 59.249 0.1 1 411 284 82 CYS CB C 27.136 0.1 1 412 284 82 CYS N N 121.571 0.05 1 413 285 83 LYS H H 9.096 0.01 1 414 285 83 LYS HA H 4.282 0.01 1 415 285 83 LYS C C 175.814 0.05 1 416 285 83 LYS CA C 57.17 0.1 1 417 285 83 LYS CB C 33.434 0.1 1 418 285 83 LYS N N 128.639 0.05 1 419 286 84 GLY H H 8.488 0.01 1 420 286 84 GLY C C 172.798 0.05 1 421 286 84 GLY CA C 44.092 0.1 1 422 286 84 GLY N N 107.157 0.05 1 423 287 85 PHE H H 6.773 0.01 1 424 287 85 PHE HA H 5.615 0.01 1 425 287 85 PHE C C 173.071 0.05 1 426 287 85 PHE CA C 54.509 0.1 1 427 287 85 PHE CB C 42.462 0.1 1 428 287 85 PHE N N 115.567 0.05 1 429 288 86 GLY H H 8.61 0.01 1 430 288 86 GLY HA2 H 3.666 0.01 9 431 288 86 GLY HA3 H 4.187 0.01 9 432 288 86 GLY C C 169.335 0.05 1 433 288 86 GLY CA C 45.092 0.1 1 434 288 86 GLY N N 105.947 0.05 1 435 289 87 PHE H H 8.947 0.01 1 436 289 87 PHE HA H 5.784 0.01 1 437 289 87 PHE C C 174.219 0.05 1 438 289 87 PHE CA C 56.158 0.1 1 439 289 87 PHE CB C 43.724 0.1 1 440 289 87 PHE N N 114.298 0.05 1 441 290 88 VAL H H 8.913 0.01 1 442 290 88 VAL HA H 4.481 0.01 1 443 290 88 VAL C C 174.341 0.05 1 444 290 88 VAL CA C 60.102 0.1 1 445 290 88 VAL CB C 35.943 0.1 1 446 290 88 VAL N N 119.791 0.05 1 447 291 89 THR H H 8.593 0.01 1 448 291 89 THR HA H 5.281 0.01 1 449 291 89 THR C C 173.821 0.05 1 450 291 89 THR CA C 61.176 0.1 1 451 291 89 THR CB C 69.794 0.1 1 452 291 89 THR N N 120.023 0.05 1 453 292 90 MET H H 8.848 0.01 1 454 292 90 MET HA H 5.255 0.01 1 455 292 90 MET C C 175.705 0.05 1 456 292 90 MET CA C 55.059 0.1 1 457 292 90 MET N N 124.148 0.05 1 458 293 91 THR H H 7.374 0.01 1 459 293 91 THR HA H 4.15 0.01 1 460 293 91 THR C C 174.33 0.05 1 461 293 91 THR CA C 66.116 0.1 1 462 293 91 THR CB C 69.957 0.1 1 463 293 91 THR N N 117.059 0.05 1 464 294 92 ASN H H 9.932 0.01 1 465 294 92 ASN HA H 5.319 0.01 1 466 294 92 ASN HD21 H 7.255 0.01 2 467 294 92 ASN HD22 H 7.945 0.01 2 468 294 92 ASN C C 174.823 0.05 1 469 294 92 ASN CA C 52.796 0.1 1 470 294 92 ASN CB C 40.12 0.1 1 471 294 92 ASN CG C 176.54 0.1 1 472 294 92 ASN N N 119.975 0.05 1 473 294 92 ASN ND2 N 115.659 0.05 1 474 295 93 TYR H H 9.135 0.01 1 475 295 93 TYR HA H 2.876 0.01 1 476 295 93 TYR C C 175.832 0.05 1 477 295 93 TYR CA C 62.628 0.1 1 478 295 93 TYR CB C 38.387 0.1 1 479 295 93 TYR N N 128.359 0.05 1 480 296 94 GLU H H 9.083 0.01 1 481 296 94 GLU HA H 3.77 0.01 1 482 296 94 GLU C C 179.926 0.05 1 483 296 94 GLU CA C 59.894 0.1 1 484 296 94 GLU CB C 28.875 0.1 1 485 296 94 GLU N N 115.484 0.05 1 486 297 95 GLU H H 7.091 0.01 1 487 297 95 GLU HA H 4.143 0.01 1 488 297 95 GLU C C 177.735 0.05 1 489 297 95 GLU CA C 58.916 0.1 1 490 297 95 GLU CB C 29.258 0.1 1 491 297 95 GLU N N 119.423 0.05 1 492 298 96 ALA H H 7.95 0.01 1 493 298 96 ALA HA H 4.379 0.01 1 494 298 96 ALA C C 179 0.05 1 495 298 96 ALA CA C 54.475 0.1 1 496 298 96 ALA CB C 18.252 0.1 1 497 298 96 ALA N N 122.71 0.05 1 498 299 97 ALA H H 8.696 0.01 1 499 299 97 ALA HA H 3.666 0.01 1 500 299 97 ALA C C 181.03 0.05 1 501 299 97 ALA CA C 54.908 0.1 1 502 299 97 ALA CB C 17.218 0.1 1 503 299 97 ALA N N 118.223 0.05 1 504 300 98 MET H H 7.542 0.01 1 505 300 98 MET HA H 4.183 0.01 1 506 300 98 MET C C 178.275 0.05 1 507 300 98 MET CA C 57.868 0.1 1 508 300 98 MET CB C 32.216 0.1 1 509 300 98 MET N N 119.092 0.05 1 510 301 99 ALA H H 7.986 0.01 1 511 301 99 ALA HA H 2.047 0.01 1 512 301 99 ALA C C 179.07 0.05 1 513 301 99 ALA CA C 54.74 0.1 1 514 301 99 ALA CB C 17.979 0.1 1 515 301 99 ALA N N 125.25 0.05 1 516 302 100 ILE H H 8.075 0.01 1 517 302 100 ILE HA H 3.055 0.01 1 518 302 100 ILE C C 177.445 0.05 1 519 302 100 ILE CA C 65.861 0.1 1 520 302 100 ILE CB C 38.607 0.1 1 521 302 100 ILE N N 117.361 0.05 1 522 303 101 ALA H H 7.614 0.01 1 523 303 101 ALA HA H 4.031 0.01 1 524 303 101 ALA C C 180.287 0.05 1 525 303 101 ALA CA C 54.534 0.1 1 526 303 101 ALA CB C 18.206 0.1 1 527 303 101 ALA N N 118.784 0.05 1 528 304 102 SER H H 7.435 0.01 1 529 304 102 SER HA H 4.364 0.01 1 530 304 102 SER C C 175.381 0.05 1 531 304 102 SER CA C 60.908 0.1 1 532 304 102 SER CB C 64.552 0.1 1 533 304 102 SER N N 110.721 0.05 1 534 305 103 LEU H H 8.122 0.01 1 535 305 103 LEU HA H 4.301 0.01 1 536 305 103 LEU C C 177.324 0.05 1 537 305 103 LEU CA C 55.227 0.1 1 538 305 103 LEU CB C 43.116 0.1 1 539 305 103 LEU N N 118.888 0.05 1 540 306 104 ASN H H 8.082 0.01 1 541 306 104 ASN HA H 4.335 0.01 1 542 306 104 ASN HD21 H 6.926 0.01 2 543 306 104 ASN HD22 H 7.649 0.01 2 544 306 104 ASN C C 176.765 0.05 1 545 306 104 ASN CA C 56.633 0.1 1 546 306 104 ASN CB C 38.308 0.1 1 547 306 104 ASN CG C 176.87 0.1 1 548 306 104 ASN N N 117.511 0.05 1 549 306 104 ASN ND2 N 114.469 0.05 1 550 307 105 GLY H H 8.609 0.01 1 551 307 105 GLY C C 173.251 0.05 1 552 307 105 GLY CA C 45.524 0.1 1 553 307 105 GLY N N 117.14 0.05 1 554 308 106 TYR H H 7.954 0.01 1 555 308 106 TYR HA H 4.09 0.01 1 556 308 106 TYR C C 174.098 0.05 1 557 308 106 TYR CA C 58.907 0.1 1 558 308 106 TYR CB C 40.093 0.1 1 559 308 106 TYR N N 123.339 0.05 1 560 309 107 ARG H H 7.578 0.01 1 561 309 107 ARG HA H 4.715 0.01 1 562 309 107 ARG C C 173.519 0.05 1 563 309 107 ARG CA C 55.166 0.1 1 564 309 107 ARG CB C 30.097 0.1 1 565 309 107 ARG N N 127.225 0.05 1 566 310 108 LEU H H 8.518 0.01 1 567 310 108 LEU HA H 4.646 0.01 1 568 310 108 LEU C C 176.593 0.05 1 569 310 108 LEU CA C 53.111 0.1 1 570 310 108 LEU CB C 43.644 0.1 1 571 310 108 LEU N N 130.006 0.05 1 572 311 109 GLY H H 8.998 0.01 1 573 311 109 GLY N N 118.214 0.05 1 574 312 110 ASP HA H 4.572 0.01 1 575 312 110 ASP C C 175.507 0.05 1 576 312 110 ASP CA C 53.912 0.1 1 577 312 110 ASP CB C 40.857 0.1 1 578 313 111 LYS H H 7.723 0.01 1 579 313 111 LYS HA H 4.509 0.01 1 580 313 111 LYS C C 174.727 0.05 1 581 313 111 LYS CA C 54.402 0.1 1 582 313 111 LYS CB C 35.225 0.1 1 583 313 111 LYS N N 119.649 0.05 1 584 314 112 ILE H H 8.123 0.01 1 585 314 112 ILE HA H 4.327 0.01 1 586 314 112 ILE C C 176.961 0.05 1 587 314 112 ILE CA C 59.745 0.1 1 588 314 112 ILE CB C 37.406 0.1 1 589 314 112 ILE N N 120.711 0.05 1 590 315 113 LEU H H 9.209 0.01 1 591 315 113 LEU HA H 4.506 0.01 1 592 315 113 LEU C C 177.466 0.05 1 593 315 113 LEU CA C 55.712 0.1 1 594 315 113 LEU CB C 42.823 0.1 1 595 315 113 LEU N N 128.19 0.05 1 596 316 114 GLN H H 8.114 0.01 1 597 316 114 GLN HA H 5 0.01 1 598 316 114 GLN HE21 H 6.784 0.01 2 599 316 114 GLN HE22 H 7.523 0.01 2 600 316 114 GLN C C 174.423 0.05 1 601 316 114 GLN CA C 54.379 0.1 1 602 316 114 GLN CB C 30.515 0.1 1 603 316 114 GLN CG C 33.62 0.1 1 604 316 114 GLN CD C 180.095 0.1 1 605 316 114 GLN N N 122.202 0.05 1 606 316 114 GLN NE2 N 111.223 0.05 1 607 317 115 VAL H H 8.755 0.01 1 608 317 115 VAL HA H 5.055 0.01 1 609 317 115 VAL C C 173.451 0.05 1 610 317 115 VAL CA C 60.69 0.1 1 611 317 115 VAL CB C 35.642 0.1 1 612 317 115 VAL N N 125.172 0.05 1 613 318 116 ASP H H 8.37 0.01 1 614 318 116 ASP HA H 4.685 0.01 1 615 318 116 ASP C C 175.054 0.05 1 616 318 116 ASP CA C 52.766 0.1 1 617 318 116 ASP CB C 44.264 0.1 1 618 318 116 ASP N N 122.182 0.05 1 619 319 117 PHE H H 9.38 0.01 1 620 319 117 PHE HA H 4.828 0.01 1 621 319 117 PHE C C 177.044 0.05 1 622 319 117 PHE CA C 60.033 0.1 1 623 319 117 PHE CB C 40.314 0.1 1 624 319 117 PHE N N 120.365 0.05 1 625 320 118 LYS H H 8.974 0.01 1 626 320 118 LYS HA H 4.358 0.01 1 627 320 118 LYS C C 176.4 0.05 1 628 320 118 LYS CA C 57.281 0.1 1 629 320 118 LYS N N 122.926 0.05 1 630 321 119 THR H H 8.374 0.01 1 631 321 119 THR N N 116.464 0.05 1 632 322 120 ASN HD21 H 6.94 0.01 2 633 322 120 ASN HD22 H 7.684 0.01 2 634 322 120 ASN CG C 176.949 0.1 1 635 322 120 ASN ND2 N 112.784 0.05 1 636 325 123 HIS HA H 4.566 0.01 1 637 325 123 HIS C C 174.225 0.05 1 638 325 123 HIS CA C 56.351 0.1 1 639 325 123 HIS CB C 31.035 0.1 1 640 326 124 LYS H H 7.807 0.01 1 641 326 124 LYS HA H 4.086 0.01 1 642 326 124 LYS C C 181.103 0.05 1 643 326 124 LYS CA C 57.73 0.1 1 644 326 124 LYS CB C 33.747 0.1 1 645 326 124 LYS N N 127.101 0.05 1 stop_ save_