data_25498 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the RRM2 domain of Hrb1 ; _BMRB_accession_number 25498 _BMRB_flat_file_name bmr25498.str _Entry_type original _Submission_date 2015-02-23 _Accession_date 2015-02-23 _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 Martinez-Lumbreras Santiago . . 2 Seraphin Bertrand . . 3 Perez-Canadillas 'Jose Manuel' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 527 "13C chemical shifts" 409 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-20 original BMRB 'update entry citation' 2015-11-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25496 'RRM3 domain of Gbp2' 25497 'RRM1 domain of Hrb1' 25499 'RRM3 domain of Hrb1' stop_ _Original_release_date 2015-11-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Gbp2 interacts with THO/TREX through a novel type of RRM domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26602689 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martinez-Lumbreras Santiago . . 2 Taverniti Valerio . . 3 Zorrilla Silvia . . 4 Seraphin Bertrand . . 5 Perez-Canadillas 'Jose Manuel' . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 44 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 437 _Page_last 448 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RRM2 domain of Hrb1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RRM2 $RRM2 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_RRM2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RRM2 _Molecular_mass 10701.727 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; GSEVIVKNLPASVNWQALKD IFKECGNVAHADVELDGDGV STGSGTVSFYDIKDLHRAIE KYNGYSIEGNVLDVKSKESV HNHSDGDDVDIPMDDSPVN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 260 GLY 2 261 SER 3 262 GLU 4 263 VAL 5 264 ILE 6 265 VAL 7 266 LYS 8 267 ASN 9 268 LEU 10 269 PRO 11 270 ALA 12 271 SER 13 272 VAL 14 273 ASN 15 274 TRP 16 275 GLN 17 276 ALA 18 277 LEU 19 278 LYS 20 279 ASP 21 280 ILE 22 281 PHE 23 282 LYS 24 283 GLU 25 284 CYS 26 285 GLY 27 286 ASN 28 287 VAL 29 288 ALA 30 289 HIS 31 290 ALA 32 291 ASP 33 292 VAL 34 293 GLU 35 294 LEU 36 295 ASP 37 296 GLY 38 297 ASP 39 298 GLY 40 299 VAL 41 300 SER 42 301 THR 43 302 GLY 44 303 SER 45 304 GLY 46 305 THR 47 306 VAL 48 307 SER 49 308 PHE 50 309 TYR 51 310 ASP 52 311 ILE 53 312 LYS 54 313 ASP 55 314 LEU 56 315 HIS 57 316 ARG 58 317 ALA 59 318 ILE 60 319 GLU 61 320 LYS 62 321 TYR 63 322 ASN 64 323 GLY 65 324 TYR 66 325 SER 67 326 ILE 68 327 GLU 69 328 GLY 70 329 ASN 71 330 VAL 72 331 LEU 73 332 ASP 74 333 VAL 75 334 LYS 76 335 SER 77 336 LYS 78 337 GLU 79 338 SER 80 339 VAL 81 340 HIS 82 341 ASN 83 342 HIS 84 343 SER 85 344 ASP 86 345 GLY 87 346 ASP 88 347 ASP 89 348 VAL 90 349 ASP 91 350 ILE 92 351 PRO 93 352 MET 94 353 ASP 95 354 ASP 96 355 SER 97 356 PRO 98 357 VAL 99 358 ASN 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 $RRM2 "Baker's Yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae HRB1 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 $RRM2 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET28 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 $RRM2 0.2 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' DTT 0.1 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRM2 0.2 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' DTT 0.1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CcpNMR_Analysis _Saveframe_category software _Name CcpNMR_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing 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_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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' 50 . mM pH 6.5 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RRM2 _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 1 261 2 SER C C 173.268 0.000 1 2 261 2 SER CA C 58.056 0.000 1 3 261 2 SER CB C 64.198 0.000 1 4 262 3 GLU H H 8.517 0.093 1 5 262 3 GLU HA H 5.306 0.006 1 6 262 3 GLU HB2 H 1.924 0.011 2 7 262 3 GLU HB3 H 1.786 0.006 2 8 262 3 GLU HG2 H 2.073 0.016 2 9 262 3 GLU HG3 H 2.030 0.017 2 10 262 3 GLU C C 176.146 0.000 1 11 262 3 GLU CA C 55.340 0.052 1 12 262 3 GLU CB C 33.413 0.030 1 13 262 3 GLU CG C 36.583 0.010 1 14 262 3 GLU N N 122.466 0.357 1 15 263 4 VAL H H 9.133 0.011 1 16 263 4 VAL HA H 4.961 0.006 1 17 263 4 VAL HB H 2.026 0.005 1 18 263 4 VAL HG1 H 0.856 0.025 2 19 263 4 VAL HG2 H 0.816 0.019 2 20 263 4 VAL C C 174.278 0.000 1 21 263 4 VAL CA C 59.126 0.077 1 22 263 4 VAL CB C 33.779 0.027 1 23 263 4 VAL CG1 C 22.955 0.037 2 24 263 4 VAL CG2 C 20.435 0.078 2 25 263 4 VAL N N 116.297 0.285 1 26 264 5 ILE H H 9.118 0.003 1 27 264 5 ILE HA H 4.815 0.007 1 28 264 5 ILE HB H 1.650 0.006 1 29 264 5 ILE HG12 H 1.490 0.006 2 30 264 5 ILE HG13 H 1.147 0.006 2 31 264 5 ILE HG2 H 0.931 0.006 1 32 264 5 ILE HD1 H 0.857 0.008 1 33 264 5 ILE C C 174.622 0.000 1 34 264 5 ILE CA C 58.793 0.087 1 35 264 5 ILE CB C 40.049 0.040 1 36 264 5 ILE CG1 C 27.857 0.040 1 37 264 5 ILE CG2 C 17.239 0.000 1 38 264 5 ILE CD1 C 13.311 0.000 1 39 264 5 ILE N N 121.990 0.144 1 40 265 6 VAL H H 8.946 0.006 1 41 265 6 VAL HA H 5.080 0.003 1 42 265 6 VAL HB H 1.759 0.004 1 43 265 6 VAL HG1 H 0.979 0.006 2 44 265 6 VAL HG2 H 0.741 0.004 2 45 265 6 VAL C C 173.923 0.000 1 46 265 6 VAL CA C 60.044 0.032 1 47 265 6 VAL CB C 33.882 0.020 1 48 265 6 VAL CG1 C 22.039 0.000 2 49 265 6 VAL CG2 C 22.088 0.000 2 50 265 6 VAL N N 128.300 0.041 1 51 266 7 LYS H H 9.313 0.008 1 52 266 7 LYS HA H 5.244 0.004 1 53 266 7 LYS HB2 H 1.995 0.003 2 54 266 7 LYS HB3 H 1.805 0.003 2 55 266 7 LYS HG2 H 1.556 0.003 2 56 266 7 LYS HG3 H 1.545 0.009 2 57 266 7 LYS HD2 H 1.700 0.010 2 58 266 7 LYS HE2 H 2.947 0.003 2 59 266 7 LYS C C 175.941 0.000 1 60 266 7 LYS CA C 54.595 0.038 1 61 266 7 LYS CB C 36.287 0.031 1 62 266 7 LYS CG C 25.316 0.000 1 63 266 7 LYS CD C 28.910 0.000 1 64 266 7 LYS CE C 41.849 0.000 1 65 266 7 LYS N N 124.310 0.035 1 66 267 8 ASN H H 8.292 0.017 1 67 267 8 ASN HA H 4.374 0.005 1 68 267 8 ASN HB2 H 3.515 0.006 2 69 267 8 ASN HB3 H 2.952 0.005 2 70 267 8 ASN HD21 H 6.845 0.001 1 71 267 8 ASN HD22 H 7.816 0.013 1 72 267 8 ASN C C 176.057 0.006 1 73 267 8 ASN CA C 53.649 0.091 1 74 267 8 ASN CB C 37.770 0.051 1 75 267 8 ASN N N 114.896 0.083 1 76 267 8 ASN ND2 N 111.612 0.050 1 77 268 9 LEU H H 9.053 0.011 1 78 268 9 LEU HA H 4.108 0.005 1 79 268 9 LEU HB2 H 1.424 0.007 2 80 268 9 LEU HB3 H 1.264 0.006 2 81 268 9 LEU HG H 1.537 0.006 1 82 268 9 LEU HD1 H 0.810 0.005 2 83 268 9 LEU HD2 H 0.671 0.005 2 84 268 9 LEU CA C 53.461 0.058 1 85 268 9 LEU CB C 42.731 0.032 1 86 268 9 LEU CG C 26.758 0.051 1 87 268 9 LEU CD1 C 24.527 0.058 2 88 268 9 LEU CD2 C 25.579 0.027 2 89 268 9 LEU N N 118.978 0.034 1 90 269 10 PRO HA H 4.446 0.003 1 91 269 10 PRO HB2 H 2.378 0.004 2 92 269 10 PRO HB3 H 2.015 0.003 2 93 269 10 PRO HG2 H 2.014 0.004 2 94 269 10 PRO HG3 H 1.945 0.006 2 95 269 10 PRO HD2 H 3.868 0.004 2 96 269 10 PRO HD3 H 3.399 0.005 2 97 269 10 PRO C C 178.123 0.000 1 98 269 10 PRO CA C 62.348 0.063 1 99 269 10 PRO CB C 31.766 0.032 1 100 269 10 PRO CG C 27.589 0.000 1 101 269 10 PRO CD C 49.805 0.040 1 102 270 11 ALA H H 8.991 0.005 1 103 270 11 ALA HA H 3.971 0.005 1 104 270 11 ALA HB H 1.465 0.004 1 105 270 11 ALA C C 177.118 0.000 1 106 270 11 ALA CA C 54.690 0.092 1 107 270 11 ALA CB C 18.042 0.072 1 108 270 11 ALA N N 126.727 0.024 1 109 271 12 SER H H 7.685 0.006 1 110 271 12 SER HA H 4.171 0.002 1 111 271 12 SER HB2 H 3.989 0.003 2 112 271 12 SER HB3 H 3.859 0.006 2 113 271 12 SER C C 175.441 0.000 1 114 271 12 SER CA C 58.570 0.070 1 115 271 12 SER CB C 62.829 0.023 1 116 271 12 SER N N 108.301 0.031 1 117 272 13 VAL H H 7.331 0.005 1 118 272 13 VAL HA H 3.777 0.006 1 119 272 13 VAL HB H 2.084 0.007 1 120 272 13 VAL HG1 H 0.892 0.003 2 121 272 13 VAL HG2 H 0.884 0.004 2 122 272 13 VAL C C 174.279 0.000 1 123 272 13 VAL CA C 63.763 0.095 1 124 272 13 VAL CB C 31.343 0.104 1 125 272 13 VAL CG1 C 22.031 0.000 2 126 272 13 VAL CG2 C 21.978 0.000 2 127 272 13 VAL N N 123.305 0.032 1 128 273 14 ASN H H 7.378 0.007 1 129 273 14 ASN HA H 4.975 0.004 1 130 273 14 ASN HB2 H 3.340 0.005 2 131 273 14 ASN HB3 H 3.007 0.006 2 132 273 14 ASN HD21 H 6.774 0.016 1 133 273 14 ASN HD22 H 7.671 0.027 1 134 273 14 ASN C C 176.019 0.000 1 135 273 14 ASN CA C 50.787 0.040 1 136 273 14 ASN CB C 39.270 0.045 1 137 273 14 ASN N N 126.197 0.041 1 138 273 14 ASN ND2 N 111.706 0.088 1 139 274 15 TRP H H 8.812 0.006 1 140 274 15 TRP HA H 3.981 0.003 1 141 274 15 TRP HB2 H 3.491 0.005 2 142 274 15 TRP HB3 H 3.251 0.005 2 143 274 15 TRP HD1 H 7.541 0.003 1 144 274 15 TRP HE1 H 10.281 0.032 1 145 274 15 TRP HE3 H 7.332 0.004 1 146 274 15 TRP HZ2 H 7.532 0.003 1 147 274 15 TRP HZ3 H 7.011 0.002 1 148 274 15 TRP HH2 H 7.255 0.004 1 149 274 15 TRP C C 176.644 0.000 1 150 274 15 TRP CA C 61.017 0.096 1 151 274 15 TRP CB C 27.390 0.028 1 152 274 15 TRP CD1 C 127.885 0.000 1 153 274 15 TRP CZ2 C 114.929 0.000 1 154 274 15 TRP CH2 C 125.277 0.000 1 155 274 15 TRP N N 118.287 0.019 1 156 274 15 TRP NE1 N 129.948 0.055 1 157 275 16 GLN H H 6.826 0.009 1 158 275 16 GLN HA H 3.179 0.005 1 159 275 16 GLN HB2 H 1.443 0.006 2 160 275 16 GLN HB3 H 1.029 0.007 2 161 275 16 GLN HG2 H 1.600 0.009 2 162 275 16 GLN HG3 H 0.865 0.006 2 163 275 16 GLN HE21 H 6.468 0.007 1 164 275 16 GLN HE22 H 7.170 0.014 1 165 275 16 GLN C C 177.836 0.000 1 166 275 16 GLN CA C 59.238 0.094 1 167 275 16 GLN CB C 27.180 0.077 1 168 275 16 GLN CG C 32.719 0.035 1 169 275 16 GLN N N 122.205 0.041 1 170 275 16 GLN NE2 N 111.450 0.097 1 171 276 17 ALA H H 7.716 0.007 1 172 276 17 ALA HA H 4.154 0.007 1 173 276 17 ALA HB H 1.540 0.004 1 174 276 17 ALA C C 179.907 0.000 1 175 276 17 ALA CA C 54.336 0.068 1 176 276 17 ALA CB C 18.551 0.053 1 177 276 17 ALA N N 122.157 0.048 1 178 277 18 LEU H H 8.380 0.006 1 179 277 18 LEU HA H 3.930 0.005 1 180 277 18 LEU HB2 H 1.959 0.005 2 181 277 18 LEU HB3 H 1.121 0.006 2 182 277 18 LEU HG H 1.236 0.006 1 183 277 18 LEU HD1 H 0.804 0.006 2 184 277 18 LEU HD2 H 0.604 0.004 2 185 277 18 LEU C C 178.144 0.000 1 186 277 18 LEU CA C 57.713 0.084 1 187 277 18 LEU CB C 41.636 0.047 1 188 277 18 LEU CG C 26.397 0.054 1 189 277 18 LEU CD1 C 24.670 0.000 2 190 277 18 LEU CD2 C 27.092 0.000 2 191 277 18 LEU N N 119.644 0.033 1 192 278 19 LYS H H 8.093 0.017 1 193 278 19 LYS HA H 3.649 0.003 1 194 278 19 LYS HB2 H 2.132 0.004 2 195 278 19 LYS HB3 H 1.816 0.003 2 196 278 19 LYS HG2 H 1.400 0.004 2 197 278 19 LYS HG3 H 1.316 0.005 2 198 278 19 LYS HD2 H 1.753 0.004 2 199 278 19 LYS HE2 H 2.989 0.004 2 200 278 19 LYS HE3 H 2.911 0.003 2 201 278 19 LYS C C 177.396 0.000 1 202 278 19 LYS CA C 60.681 0.026 1 203 278 19 LYS CB C 32.020 0.005 1 204 278 19 LYS CG C 25.303 0.004 1 205 278 19 LYS CD C 29.749 0.000 1 206 278 19 LYS CE C 41.815 0.016 1 207 278 19 LYS N N 118.856 0.050 1 208 279 20 ASP H H 7.878 0.011 1 209 279 20 ASP HA H 4.394 0.003 1 210 279 20 ASP HB2 H 2.758 0.003 2 211 279 20 ASP HB3 H 2.643 0.006 2 212 279 20 ASP C C 178.768 0.000 1 213 279 20 ASP CA C 57.440 0.034 1 214 279 20 ASP CB C 40.328 0.015 1 215 279 20 ASP N N 117.543 0.030 1 216 280 21 ILE H H 8.019 0.004 1 217 280 21 ILE HA H 3.713 0.005 1 218 280 21 ILE HB H 1.758 0.005 1 219 280 21 ILE HG12 H 1.834 0.005 2 220 280 21 ILE HG13 H 0.942 0.006 2 221 280 21 ILE HG2 H -0.053 0.006 1 222 280 21 ILE HD1 H 0.715 0.004 1 223 280 21 ILE C C 178.626 0.000 1 224 280 21 ILE CA C 64.997 0.083 1 225 280 21 ILE CB C 38.933 0.000 1 226 280 21 ILE CG1 C 28.689 0.072 1 227 280 21 ILE CG2 C 16.352 0.023 1 228 280 21 ILE CD1 C 13.358 0.067 1 229 280 21 ILE N N 119.942 0.060 1 230 281 22 PHE H H 7.797 0.020 1 231 281 22 PHE HA H 4.046 0.014 1 232 281 22 PHE HB2 H 3.110 0.006 2 233 281 22 PHE HB3 H 2.809 0.006 2 234 281 22 PHE HD1 H 7.375 0.004 3 235 281 22 PHE HD2 H 7.375 0.004 3 236 281 22 PHE HE1 H 6.920 0.004 3 237 281 22 PHE HE2 H 6.920 0.004 3 238 281 22 PHE HZ H 6.849 0.008 1 239 281 22 PHE C C 177.395 0.000 1 240 281 22 PHE CA C 61.843 0.100 1 241 281 22 PHE CB C 39.057 0.141 1 242 281 22 PHE CD1 C 130.565 0.000 3 243 281 22 PHE CD2 C 130.565 0.000 3 244 281 22 PHE CE1 C 131.698 0.000 3 245 281 22 PHE CE2 C 131.698 0.000 3 246 281 22 PHE CZ C 128.745 0.000 1 247 281 22 PHE N N 117.034 0.245 1 248 282 23 LYS H H 8.570 0.011 1 249 282 23 LYS HA H 5.024 0.004 1 250 282 23 LYS HB2 H 2.182 0.008 2 251 282 23 LYS HB3 H 2.001 0.004 2 252 282 23 LYS HG2 H 1.785 0.004 2 253 282 23 LYS HG3 H 1.504 0.004 2 254 282 23 LYS HD2 H 1.796 0.002 2 255 282 23 LYS HE2 H 3.074 0.002 2 256 282 23 LYS CA C 57.912 0.057 1 257 282 23 LYS CB C 31.334 0.013 1 258 282 23 LYS CG C 24.383 0.023 1 259 282 23 LYS CD C 29.809 0.000 1 260 282 23 LYS CE C 41.909 0.000 1 261 282 23 LYS N N 120.974 0.059 1 262 283 24 GLU HA H 4.251 0.005 1 263 283 24 GLU HB2 H 2.248 0.002 2 264 283 24 GLU HB3 H 2.092 0.004 2 265 283 24 GLU HG2 H 2.448 0.004 2 266 283 24 GLU HG3 H 2.359 0.004 2 267 283 24 GLU C C 177.719 0.000 1 268 283 24 GLU CA C 58.107 0.208 1 269 283 24 GLU CB C 29.676 0.052 1 270 283 24 GLU CG C 36.206 0.003 1 271 284 25 CYS H H 8.256 0.015 1 272 284 25 CYS HA H 4.380 0.004 1 273 284 25 CYS HB2 H 3.026 0.006 2 274 284 25 CYS C C 172.561 0.000 1 275 284 25 CYS CA C 59.478 0.100 1 276 284 25 CYS CB C 28.969 0.079 1 277 284 25 CYS N N 115.390 0.154 1 278 285 26 GLY H H 7.442 0.010 1 279 285 26 GLY HA2 H 4.439 0.005 2 280 285 26 GLY HA3 H 3.814 0.011 2 281 285 26 GLY C C 171.719 0.000 1 282 285 26 GLY CA C 44.256 0.102 1 283 285 26 GLY N N 104.599 0.163 1 284 286 27 ASN H H 8.269 0.001 1 285 286 27 ASN HA H 4.846 0.002 1 286 286 27 ASN HB2 H 3.066 0.004 2 287 286 27 ASN HB3 H 3.029 0.003 2 288 286 27 ASN HD21 H 6.953 0.003 1 289 286 27 ASN HD22 H 7.738 0.007 1 290 286 27 ASN C C 175.699 0.000 1 291 286 27 ASN CA C 53.958 0.069 1 292 286 27 ASN CB C 38.340 0.023 1 293 286 27 ASN N N 115.645 0.020 1 294 286 27 ASN ND2 N 112.565 0.040 1 295 287 28 VAL H H 8.543 0.010 1 296 287 28 VAL HA H 3.695 0.005 1 297 287 28 VAL HB H 1.854 0.004 1 298 287 28 VAL HG1 H 0.781 0.006 2 299 287 28 VAL HG2 H 0.602 0.005 2 300 287 28 VAL C C 175.170 0.000 1 301 287 28 VAL CA C 62.414 0.105 1 302 287 28 VAL CB C 33.631 0.036 1 303 287 28 VAL CG1 C 21.745 0.032 2 304 287 28 VAL CG2 C 22.425 0.012 2 305 287 28 VAL N N 127.952 0.074 1 306 288 29 ALA H H 8.655 0.012 1 307 288 29 ALA HA H 3.997 0.006 1 308 288 29 ALA HB H 0.357 0.004 1 309 288 29 ALA C C 177.456 0.000 1 310 288 29 ALA CA C 53.564 0.077 1 311 288 29 ALA CB C 18.061 0.063 1 312 288 29 ALA N N 131.483 0.060 1 313 289 30 HIS H H 7.212 0.005 1 314 289 30 HIS HA H 4.488 0.005 1 315 289 30 HIS HB2 H 3.015 0.006 2 316 289 30 HIS HB3 H 2.773 0.005 2 317 289 30 HIS HD2 H 6.832 0.002 1 318 289 30 HIS HE1 H 7.934 0.002 1 319 289 30 HIS C C 171.348 0.000 1 320 289 30 HIS CA C 55.454 0.057 1 321 289 30 HIS CB C 32.093 0.045 1 322 289 30 HIS CD2 C 119.709 0.000 1 323 289 30 HIS CE1 C 137.451 0.000 1 324 289 30 HIS N N 114.051 0.055 1 325 290 31 ALA H H 7.907 0.019 1 326 290 31 ALA HA H 5.005 0.004 1 327 290 31 ALA HB H 1.280 0.003 1 328 290 31 ALA C C 174.099 0.000 1 329 290 31 ALA CA C 51.062 0.078 1 330 290 31 ALA CB C 22.636 0.010 1 331 290 31 ALA N N 124.846 0.065 1 332 291 32 ASP H H 8.679 0.012 1 333 291 32 ASP HA H 4.819 0.012 1 334 291 32 ASP HB2 H 2.404 0.006 2 335 291 32 ASP HB3 H 2.359 0.008 2 336 291 32 ASP C C 173.359 0.000 1 337 291 32 ASP CA C 53.586 0.083 1 338 291 32 ASP CB C 45.457 0.007 1 339 291 32 ASP N N 118.737 0.068 1 340 292 33 VAL H H 7.817 0.010 1 341 292 33 VAL HA H 4.343 0.005 1 342 292 33 VAL HB H 1.914 0.005 1 343 292 33 VAL HG1 H 0.961 0.005 2 344 292 33 VAL HG2 H 0.735 0.005 2 345 292 33 VAL C C 175.184 0.000 1 346 292 33 VAL CA C 61.907 0.116 1 347 292 33 VAL CB C 35.015 0.026 1 348 292 33 VAL CG1 C 21.218 0.051 2 349 292 33 VAL CG2 C 22.204 0.021 2 350 292 33 VAL N N 120.248 0.063 1 351 293 34 GLU H H 8.873 0.006 1 352 293 34 GLU HA H 4.172 0.005 1 353 293 34 GLU HB2 H 2.100 0.004 2 354 293 34 GLU HB3 H 1.855 0.005 2 355 293 34 GLU HG2 H 2.195 0.004 2 356 293 34 GLU HG3 H 2.105 0.001 2 357 293 34 GLU C C 174.799 0.000 1 358 293 34 GLU CA C 57.115 0.005 1 359 293 34 GLU CB C 29.614 0.051 1 360 293 34 GLU CG C 36.364 0.028 1 361 293 34 GLU N N 129.140 0.043 1 362 294 35 LEU H H 8.577 0.006 1 363 294 35 LEU HA H 5.005 0.006 1 364 294 35 LEU HB2 H 1.880 0.002 2 365 294 35 LEU HB3 H 1.187 0.005 2 366 294 35 LEU HG H 1.874 0.001 1 367 294 35 LEU HD1 H 0.978 0.006 2 368 294 35 LEU HD2 H 0.734 0.005 2 369 294 35 LEU C C 177.922 0.000 1 370 294 35 LEU CA C 52.857 0.069 1 371 294 35 LEU CB C 44.511 0.043 1 372 294 35 LEU CG C 26.461 0.000 1 373 294 35 LEU CD1 C 25.271 0.034 2 374 294 35 LEU CD2 C 21.711 0.042 2 375 294 35 LEU N N 126.161 0.032 1 376 295 36 ASP H H 8.946 0.005 1 377 295 36 ASP HA H 4.617 0.005 1 378 295 36 ASP HB2 H 3.246 0.007 2 379 295 36 ASP HB3 H 2.605 0.006 2 380 295 36 ASP C C 178.594 0.000 1 381 295 36 ASP CA C 52.092 0.058 1 382 295 36 ASP CB C 40.970 0.015 1 383 295 36 ASP N N 121.816 0.024 1 384 296 37 GLY H H 8.620 0.007 1 385 296 37 GLY HA2 H 3.937 0.004 2 386 296 37 GLY HA3 H 3.877 0.005 2 387 296 37 GLY C C 174.888 0.053 1 388 296 37 GLY CA C 46.632 0.109 1 389 296 37 GLY N N 105.753 0.025 1 390 297 38 ASP H H 8.382 0.006 1 391 297 38 ASP HA H 4.892 0.005 1 392 297 38 ASP HB2 H 2.891 0.005 2 393 297 38 ASP HB3 H 2.729 0.004 2 394 297 38 ASP C C 176.510 0.000 1 395 297 38 ASP CA C 53.998 0.034 1 396 297 38 ASP CB C 41.832 0.014 1 397 297 38 ASP N N 119.386 0.065 1 398 298 39 GLY H H 8.296 0.006 1 399 298 39 GLY HA2 H 4.209 0.005 2 400 298 39 GLY HA3 H 3.680 0.005 2 401 298 39 GLY C C 173.448 0.000 1 402 298 39 GLY CA C 45.954 0.127 1 403 298 39 GLY N N 108.803 0.036 1 404 299 40 VAL H H 8.371 0.006 1 405 299 40 VAL HA H 4.010 0.005 1 406 299 40 VAL HB H 2.324 0.005 1 407 299 40 VAL HG1 H 1.048 0.005 2 408 299 40 VAL HG2 H 0.864 0.006 2 409 299 40 VAL C C 175.904 0.000 1 410 299 40 VAL CA C 61.718 0.103 1 411 299 40 VAL CB C 32.150 0.025 1 412 299 40 VAL CG1 C 20.915 0.036 2 413 299 40 VAL CG2 C 21.704 0.032 2 414 299 40 VAL N N 123.791 0.050 1 415 300 41 SER H H 8.660 0.005 1 416 300 41 SER HA H 4.707 0.006 1 417 300 41 SER HB2 H 4.033 0.005 2 418 300 41 SER HB3 H 3.770 0.003 2 419 300 41 SER C C 177.741 0.000 1 420 300 41 SER CA C 58.471 0.094 1 421 300 41 SER CB C 63.660 0.092 1 422 300 41 SER N N 119.975 0.030 1 423 301 42 THR H H 8.780 0.006 1 424 301 42 THR HA H 4.457 0.005 1 425 301 42 THR HB H 4.541 0.009 1 426 301 42 THR HG2 H 1.240 0.005 1 427 301 42 THR C C 176.867 0.000 1 428 301 42 THR CA C 62.090 0.084 1 429 301 42 THR CB C 70.195 0.054 1 430 301 42 THR CG2 C 21.363 0.003 1 431 301 42 THR N N 117.522 0.031 1 432 302 43 GLY H H 9.374 0.008 1 433 302 43 GLY HA2 H 4.198 0.004 2 434 302 43 GLY HA3 H 3.516 0.005 2 435 302 43 GLY C C 172.472 0.000 1 436 302 43 GLY CA C 45.221 0.021 1 437 302 43 GLY N N 111.817 0.042 1 438 303 44 SER H H 7.446 0.004 1 439 303 44 SER HA H 5.783 0.005 1 440 303 44 SER HB2 H 3.813 0.006 2 441 303 44 SER HB3 H 3.664 0.007 2 442 303 44 SER C C 172.913 0.000 1 443 303 44 SER CA C 56.175 0.102 1 444 303 44 SER CB C 65.255 0.078 1 445 303 44 SER N N 113.609 0.028 1 446 304 45 GLY H H 9.372 0.010 1 447 304 45 GLY HA2 H 4.847 0.000 2 448 304 45 GLY HA3 H 4.710 0.005 2 449 304 45 GLY C C 172.114 0.000 1 450 304 45 GLY CA C 45.456 0.085 1 451 304 45 GLY N N 110.511 0.055 1 452 305 46 THR H H 8.749 0.005 1 453 305 46 THR HA H 5.370 0.007 1 454 305 46 THR HB H 3.882 0.008 1 455 305 46 THR HG2 H 1.063 0.004 1 456 305 46 THR C C 173.358 0.000 1 457 305 46 THR CA C 60.382 0.091 1 458 305 46 THR CB C 72.058 0.066 1 459 305 46 THR CG2 C 21.534 0.000 1 460 305 46 THR N N 114.043 0.048 1 461 306 47 VAL H H 8.296 0.007 1 462 306 47 VAL HA H 4.334 0.005 1 463 306 47 VAL HB H 1.217 0.007 1 464 306 47 VAL HG1 H 0.178 0.004 2 465 306 47 VAL HG2 H 0.113 0.004 2 466 306 47 VAL C C 173.782 0.000 1 467 306 47 VAL CA C 60.893 0.085 1 468 306 47 VAL CB C 34.654 0.015 1 469 306 47 VAL CG1 C 22.523 0.000 2 470 306 47 VAL CG2 C 20.715 0.000 2 471 306 47 VAL N N 121.878 0.108 1 472 307 48 SER H H 8.612 0.012 1 473 307 48 SER HA H 5.085 0.004 1 474 307 48 SER HB2 H 3.519 0.006 2 475 307 48 SER HB3 H 3.524 0.000 2 476 307 48 SER C C 173.704 0.003 1 477 307 48 SER CA C 55.881 0.093 1 478 307 48 SER CB C 64.821 0.082 1 479 307 48 SER N N 119.963 0.086 1 480 308 49 PHE H H 8.774 0.008 1 481 308 49 PHE HA H 4.849 0.009 1 482 308 49 PHE HB2 H 3.697 0.009 2 483 308 49 PHE HB3 H 2.572 0.006 2 484 308 49 PHE HD1 H 7.118 0.004 3 485 308 49 PHE HD2 H 7.118 0.004 3 486 308 49 PHE HE1 H 7.011 0.004 3 487 308 49 PHE HE2 H 7.011 0.004 3 488 308 49 PHE HZ H 7.326 0.008 1 489 308 49 PHE C C 175.685 0.000 1 490 308 49 PHE CA C 57.582 0.025 1 491 308 49 PHE CB C 42.226 0.076 1 492 308 49 PHE CD1 C 130.775 0.000 3 493 308 49 PHE CD2 C 130.775 0.000 3 494 308 49 PHE CE1 C 132.918 0.000 3 495 308 49 PHE CE2 C 132.918 0.000 3 496 308 49 PHE CZ C 130.403 0.000 1 497 308 49 PHE N N 122.794 0.035 1 498 309 50 TYR H H 8.017 0.012 1 499 309 50 TYR HA H 4.360 0.005 1 500 309 50 TYR HB2 H 3.264 0.004 2 501 309 50 TYR HB3 H 2.953 0.004 2 502 309 50 TYR HD1 H 7.146 0.004 3 503 309 50 TYR HD2 H 7.146 0.004 3 504 309 50 TYR HE1 H 6.757 0.002 3 505 309 50 TYR HE2 H 6.757 0.002 3 506 309 50 TYR C C 175.916 0.000 1 507 309 50 TYR CA C 61.346 0.082 1 508 309 50 TYR CB C 38.808 0.070 1 509 309 50 TYR CD1 C 133.356 0.000 3 510 309 50 TYR CD2 C 133.356 0.000 3 511 309 50 TYR CE1 C 118.379 0.000 3 512 309 50 TYR CE2 C 118.379 0.000 3 513 309 50 TYR N N 118.692 0.039 1 514 310 51 ASP H H 8.624 0.003 1 515 310 51 ASP HA H 5.041 0.007 1 516 310 51 ASP HB2 H 2.924 0.004 2 517 310 51 ASP HB3 H 2.609 0.005 2 518 310 51 ASP C C 176.836 0.000 1 519 310 51 ASP CA C 52.683 0.049 1 520 310 51 ASP CB C 44.104 0.030 1 521 310 51 ASP N N 119.062 0.045 1 522 311 52 ILE H H 8.715 0.006 1 523 311 52 ILE HA H 4.000 0.005 1 524 311 52 ILE HB H 1.929 0.007 1 525 311 52 ILE HG12 H 1.429 0.009 2 526 311 52 ILE HG13 H 1.325 0.009 2 527 311 52 ILE HG2 H 1.004 0.006 1 528 311 52 ILE HD1 H 0.954 0.007 1 529 311 52 ILE C C 176.573 0.000 1 530 311 52 ILE CA C 62.739 0.093 1 531 311 52 ILE CB C 38.342 0.045 1 532 311 52 ILE CG1 C 28.880 0.075 1 533 311 52 ILE CG2 C 17.567 0.000 1 534 311 52 ILE CD1 C 14.032 0.000 1 535 311 52 ILE N N 127.591 0.098 1 536 312 53 LYS H H 8.771 0.006 1 537 312 53 LYS HA H 4.099 0.003 1 538 312 53 LYS HB2 H 1.852 0.004 2 539 312 53 LYS HB3 H 1.771 0.003 2 540 312 53 LYS HG2 H 1.592 0.005 2 541 312 53 LYS HG3 H 1.456 0.004 2 542 312 53 LYS HD2 H 1.746 0.004 2 543 312 53 LYS HE2 H 3.041 0.004 2 544 312 53 LYS HE3 H 2.950 0.001 2 545 312 53 LYS C C 179.385 0.000 1 546 312 53 LYS CA C 59.436 0.013 1 547 312 53 LYS CB C 31.522 0.016 1 548 312 53 LYS CG C 25.206 0.024 1 549 312 53 LYS CD C 28.843 0.000 1 550 312 53 LYS CE C 41.828 0.007 1 551 312 53 LYS N N 122.127 0.054 1 552 313 54 ASP H H 7.497 0.009 1 553 313 54 ASP HA H 4.318 0.005 1 554 313 54 ASP HB2 H 2.714 0.005 2 555 313 54 ASP HB3 H 2.335 0.004 2 556 313 54 ASP C C 176.665 0.000 1 557 313 54 ASP CA C 56.269 0.053 1 558 313 54 ASP CB C 40.393 0.033 1 559 313 54 ASP N N 120.462 0.041 1 560 314 55 LEU H H 6.796 0.009 1 561 314 55 LEU HA H 3.323 0.006 1 562 314 55 LEU HB2 H 1.924 0.004 2 563 314 55 LEU HB3 H 1.472 0.004 2 564 314 55 LEU HG H 1.483 0.003 1 565 314 55 LEU HD1 H 0.860 0.008 2 566 314 55 LEU HD2 H 0.605 0.005 2 567 314 55 LEU C C 178.254 0.000 1 568 314 55 LEU CA C 58.940 0.082 1 569 314 55 LEU CB C 40.961 0.069 1 570 314 55 LEU CG C 26.602 0.000 1 571 314 55 LEU CD1 C 28.124 0.065 2 572 314 55 LEU CD2 C 25.201 0.041 2 573 314 55 LEU N N 120.966 0.054 1 574 315 56 HIS H H 7.763 0.019 1 575 315 56 HIS HA H 4.218 0.004 1 576 315 56 HIS HB2 H 3.173 0.008 2 577 315 56 HIS HB3 H 3.190 0.002 2 578 315 56 HIS HD2 H 7.064 0.002 1 579 315 56 HIS HE1 H 8.030 0.002 1 580 315 56 HIS C C 178.165 0.000 1 581 315 56 HIS CA C 59.444 0.043 1 582 315 56 HIS CB C 29.267 0.016 1 583 315 56 HIS CD2 C 119.676 0.000 1 584 315 56 HIS CE1 C 137.821 0.000 1 585 315 56 HIS N N 116.437 0.280 1 586 316 57 ARG H H 7.535 0.011 1 587 316 57 ARG HA H 4.077 0.007 1 588 316 57 ARG HB2 H 2.049 0.008 2 589 316 57 ARG HB3 H 1.923 0.008 2 590 316 57 ARG HG2 H 1.819 0.012 2 591 316 57 ARG HG3 H 1.717 0.014 2 592 316 57 ARG HD2 H 3.344 0.006 2 593 316 57 ARG HE H 7.254 0.000 1 594 316 57 ARG C C 178.106 0.000 1 595 316 57 ARG CA C 59.167 0.058 1 596 316 57 ARG CB C 30.209 0.067 1 597 316 57 ARG CG C 27.781 0.069 1 598 316 57 ARG CD C 43.224 0.014 1 599 316 57 ARG N N 119.648 0.037 1 600 316 57 ARG NE N 83.928 0.000 1 601 317 58 ALA H H 8.093 0.001 1 602 317 58 ALA HA H 4.664 0.005 1 603 317 58 ALA HB H 1.685 0.005 1 604 317 58 ALA C C 179.631 0.000 1 605 317 58 ALA CA C 55.333 0.078 1 606 317 58 ALA CB C 19.326 0.047 1 607 317 58 ALA N N 122.271 0.024 1 608 318 59 ILE H H 7.856 0.002 1 609 318 59 ILE HA H 3.546 0.004 1 610 318 59 ILE HB H 1.883 0.005 1 611 318 59 ILE HG12 H 1.837 0.003 2 612 318 59 ILE HG13 H 0.868 0.003 2 613 318 59 ILE HG2 H 1.007 0.004 1 614 318 59 ILE HD1 H 0.876 0.002 1 615 318 59 ILE C C 177.860 0.000 1 616 318 59 ILE CA C 65.722 0.067 1 617 318 59 ILE CB C 38.656 0.022 1 618 318 59 ILE CG1 C 29.788 0.036 1 619 318 59 ILE CG2 C 17.521 0.028 1 620 318 59 ILE CD1 C 14.545 0.000 1 621 318 59 ILE N N 117.899 0.033 1 622 319 60 GLU H H 7.751 0.002 1 623 319 60 GLU HA H 3.981 0.005 1 624 319 60 GLU HB2 H 2.070 0.001 2 625 319 60 GLU HB3 H 2.073 0.005 2 626 319 60 GLU HG2 H 2.349 0.005 2 627 319 60 GLU HG3 H 2.212 0.003 2 628 319 60 GLU C C 178.569 0.000 1 629 319 60 GLU CA C 59.117 0.051 1 630 319 60 GLU CB C 29.743 0.092 1 631 319 60 GLU CG C 36.243 0.007 1 632 319 60 GLU N N 117.559 0.021 1 633 320 61 LYS H H 8.138 0.032 1 634 320 61 LYS HA H 3.954 0.005 1 635 320 61 LYS HB2 H 1.490 0.006 2 636 320 61 LYS HB3 H 1.114 0.007 2 637 320 61 LYS HG2 H 0.588 0.005 2 638 320 61 LYS HG3 H 0.192 0.006 2 639 320 61 LYS HD2 H 1.279 0.003 2 640 320 61 LYS HD3 H 1.085 0.006 2 641 320 61 LYS HE2 H 2.593 0.005 2 642 320 61 LYS HE3 H 2.500 0.004 2 643 320 61 LYS C C 178.029 0.000 1 644 320 61 LYS CA C 58.287 0.029 1 645 320 61 LYS CB C 33.204 0.022 1 646 320 61 LYS CG C 24.501 0.004 1 647 320 61 LYS CD C 28.628 0.035 1 648 320 61 LYS CE C 41.677 0.006 1 649 320 61 LYS N N 115.932 0.190 1 650 321 62 TYR H H 8.026 0.044 1 651 321 62 TYR HA H 4.641 0.006 1 652 321 62 TYR HB2 H 2.993 0.006 2 653 321 62 TYR HB3 H 2.829 0.006 2 654 321 62 TYR HD1 H 6.431 0.002 3 655 321 62 TYR HD2 H 6.431 0.002 3 656 321 62 TYR HE1 H 6.001 0.004 3 657 321 62 TYR HE2 H 6.001 0.004 3 658 321 62 TYR C C 176.952 0.000 1 659 321 62 TYR CA C 60.163 0.072 1 660 321 62 TYR CB C 39.407 0.077 1 661 321 62 TYR CD1 C 132.485 0.000 3 662 321 62 TYR CD2 C 132.485 0.000 3 663 321 62 TYR CE1 C 118.914 0.000 3 664 321 62 TYR CE2 C 118.914 0.000 3 665 321 62 TYR N N 111.650 0.037 1 666 322 63 ASN H H 8.280 0.006 1 667 322 63 ASN HA H 4.715 0.005 1 668 322 63 ASN HB2 H 3.135 0.004 2 669 322 63 ASN HD21 H 6.994 0.013 1 670 322 63 ASN HD22 H 7.752 0.006 1 671 322 63 ASN C C 176.755 0.000 1 672 322 63 ASN CA C 56.550 0.058 1 673 322 63 ASN CB C 38.690 0.037 1 674 322 63 ASN N N 118.891 0.044 1 675 322 63 ASN ND2 N 114.022 0.053 1 676 323 64 GLY H H 8.985 0.005 1 677 323 64 GLY HA2 H 4.340 0.005 2 678 323 64 GLY HA3 H 3.626 0.003 2 679 323 64 GLY C C 173.038 0.000 1 680 323 64 GLY CA C 45.729 0.082 1 681 323 64 GLY N N 117.951 0.041 1 682 324 65 TYR H H 7.914 0.015 1 683 324 65 TYR HA H 4.426 0.004 1 684 324 65 TYR HB2 H 3.296 0.006 2 685 324 65 TYR HB3 H 3.219 0.006 2 686 324 65 TYR HD1 H 7.027 0.005 3 687 324 65 TYR HD2 H 7.027 0.005 3 688 324 65 TYR HE1 H 6.831 0.004 3 689 324 65 TYR HE2 H 6.831 0.004 3 690 324 65 TYR C C 174.379 0.050 1 691 324 65 TYR CA C 58.062 0.090 1 692 324 65 TYR CB C 41.386 0.024 1 693 324 65 TYR CD1 C 133.877 0.000 3 694 324 65 TYR CD2 C 133.877 0.000 3 695 324 65 TYR CE1 C 118.344 0.000 3 696 324 65 TYR CE2 C 118.344 0.000 3 697 324 65 TYR N N 124.372 0.120 1 698 325 66 SER H H 7.632 0.009 1 699 325 66 SER HA H 5.384 0.004 1 700 325 66 SER HB2 H 3.511 0.007 2 701 325 66 SER HB3 H 3.480 0.005 2 702 325 66 SER C C 173.776 0.000 1 703 325 66 SER CA C 56.680 0.098 1 704 325 66 SER CB C 64.167 0.061 1 705 325 66 SER N N 120.876 0.096 1 706 326 67 ILE H H 8.808 0.005 1 707 326 67 ILE HA H 4.321 0.006 1 708 326 67 ILE HB H 1.761 0.012 1 709 326 67 ILE HG12 H 1.692 0.006 2 710 326 67 ILE HG13 H 1.217 0.006 2 711 326 67 ILE HG2 H 0.975 0.003 1 712 326 67 ILE HD1 H 0.973 0.004 1 713 326 67 ILE C C 174.606 0.000 1 714 326 67 ILE CA C 59.740 0.082 1 715 326 67 ILE CB C 40.124 0.011 1 716 326 67 ILE CG1 C 27.566 0.053 1 717 326 67 ILE CG2 C 16.227 0.000 1 718 326 67 ILE CD1 C 13.705 0.000 1 719 326 67 ILE N N 124.535 0.035 1 720 327 68 GLU H H 9.208 0.005 1 721 327 68 GLU HA H 3.776 0.004 1 722 327 68 GLU HB2 H 2.277 0.004 2 723 327 68 GLU HB3 H 1.934 0.003 2 724 327 68 GLU HG2 H 2.230 0.004 2 725 327 68 GLU C C 175.857 0.000 1 726 327 68 GLU CA C 57.053 0.058 1 727 327 68 GLU CB C 27.724 0.046 1 728 327 68 GLU CG C 36.521 0.000 1 729 327 68 GLU N N 124.750 0.033 1 730 328 69 GLY H H 8.218 0.002 1 731 328 69 GLY HA2 H 4.010 0.003 2 732 328 69 GLY HA3 H 3.935 0.003 2 733 328 69 GLY C C 173.704 0.000 1 734 328 69 GLY CA C 45.264 0.037 1 735 328 69 GLY N N 104.063 0.037 1 736 329 70 ASN H H 8.177 0.011 1 737 329 70 ASN HA H 4.741 0.001 1 738 329 70 ASN HB2 H 3.086 0.007 2 739 329 70 ASN HB3 H 2.955 0.008 2 740 329 70 ASN HD21 H 6.754 0.006 1 741 329 70 ASN HD22 H 6.872 0.005 1 742 329 70 ASN C C 173.952 0.000 1 743 329 70 ASN CA C 51.900 0.084 1 744 329 70 ASN CB C 38.606 0.073 1 745 329 70 ASN N N 122.740 0.046 1 746 329 70 ASN ND2 N 110.031 0.011 1 747 330 71 VAL H H 8.486 0.003 1 748 330 71 VAL HA H 4.182 0.005 1 749 330 71 VAL HB H 1.848 0.003 1 750 330 71 VAL HG1 H 0.891 0.003 2 751 330 71 VAL HG2 H 0.845 0.004 2 752 330 71 VAL C C 176.850 0.000 1 753 330 71 VAL CA C 62.411 0.020 1 754 330 71 VAL CB C 31.616 0.034 1 755 330 71 VAL CG1 C 21.116 0.000 2 756 330 71 VAL CG2 C 20.541 0.000 2 757 330 71 VAL N N 122.449 0.033 1 758 331 72 LEU H H 9.306 0.003 1 759 331 72 LEU HA H 4.595 0.006 1 760 331 72 LEU HB2 H 1.351 0.005 2 761 331 72 LEU HB3 H 2.639 0.005 2 762 331 72 LEU HG H 2.240 0.006 1 763 331 72 LEU HD1 H 0.965 0.007 2 764 331 72 LEU HD2 H 0.799 0.006 2 765 331 72 LEU C C 176.869 0.000 1 766 331 72 LEU CA C 55.864 0.102 1 767 331 72 LEU CB C 42.605 0.034 1 768 331 72 LEU CG C 26.806 0.040 1 769 331 72 LEU CD1 C 24.840 0.046 2 770 331 72 LEU CD2 C 22.700 0.055 2 771 331 72 LEU N N 128.505 0.117 1 772 332 73 ASP H H 8.046 0.008 1 773 332 73 ASP HA H 5.207 0.005 1 774 332 73 ASP HB2 H 2.735 0.005 2 775 332 73 ASP HB3 H 2.589 0.005 2 776 332 73 ASP C C 175.510 0.000 1 777 332 73 ASP CA C 52.698 0.103 1 778 332 73 ASP CB C 43.615 0.026 1 779 332 73 ASP N N 123.937 0.052 1 780 333 74 VAL H H 8.849 0.006 1 781 333 74 VAL HA H 5.108 0.006 1 782 333 74 VAL HB H 1.958 0.006 1 783 333 74 VAL HG1 H 1.135 0.005 2 784 333 74 VAL HG2 H 0.986 0.006 2 785 333 74 VAL C C 173.920 0.000 1 786 333 74 VAL CA C 61.360 0.091 1 787 333 74 VAL CB C 34.667 0.072 1 788 333 74 VAL CG1 C 22.651 0.021 2 789 333 74 VAL CG2 C 22.387 0.019 2 790 333 74 VAL N N 125.781 0.040 1 791 334 75 LYS H H 8.488 0.008 1 792 334 75 LYS HA H 4.779 0.003 1 793 334 75 LYS HB2 H 1.896 0.002 2 794 334 75 LYS HB3 H 1.706 0.011 2 795 334 75 LYS HG2 H 1.470 0.006 2 796 334 75 LYS HD2 H 1.737 0.003 2 797 334 75 LYS HE2 H 3.036 0.005 2 798 334 75 LYS C C 175.297 0.000 1 799 334 75 LYS CA C 54.057 0.047 1 800 334 75 LYS CB C 37.317 0.036 1 801 334 75 LYS CG C 24.032 0.000 1 802 334 75 LYS CD C 28.973 0.000 1 803 334 75 LYS CE C 41.694 0.000 1 804 334 75 LYS N N 123.704 0.036 1 805 335 76 SER H H 8.855 0.009 1 806 335 76 SER HA H 4.561 0.008 1 807 335 76 SER HB2 H 3.966 0.013 2 808 335 76 SER HB3 H 3.876 0.009 2 809 335 76 SER C C 175.109 0.000 1 810 335 76 SER CA C 58.691 0.094 1 811 335 76 SER CB C 63.513 0.080 1 812 335 76 SER N N 115.337 0.033 1 813 336 77 LYS H H 8.593 0.007 1 814 336 77 LYS HA H 4.183 0.003 1 815 336 77 LYS HB2 H 1.871 0.005 2 816 336 77 LYS HB3 H 1.501 0.003 2 817 336 77 LYS HG2 H 1.377 0.007 2 818 336 77 LYS HD2 H 1.645 0.005 2 819 336 77 LYS HD3 H 1.566 0.002 2 820 336 77 LYS HE2 H 2.905 0.001 2 821 336 77 LYS HE3 H 2.880 0.004 2 822 336 77 LYS C C 176.453 0.000 1 823 336 77 LYS CA C 57.761 0.048 1 824 336 77 LYS CB C 33.776 0.032 1 825 336 77 LYS CG C 25.330 0.000 1 826 336 77 LYS CD C 29.482 0.011 1 827 336 77 LYS CE C 41.853 0.000 1 828 336 77 LYS N N 126.504 0.125 1 829 337 78 GLU H H 8.559 0.009 1 830 337 78 GLU HA H 4.398 0.003 1 831 337 78 GLU HB2 H 2.069 0.005 2 832 337 78 GLU HB3 H 1.945 0.007 2 833 337 78 GLU HG2 H 2.294 0.004 2 834 337 78 GLU C C 176.505 0.000 1 835 337 78 GLU CA C 56.377 0.070 1 836 337 78 GLU CB C 30.428 0.013 1 837 337 78 GLU CG C 36.157 0.000 1 838 337 78 GLU N N 121.885 0.316 1 839 338 79 SER H H 8.395 0.003 1 840 338 79 SER HA H 4.468 0.009 1 841 338 79 SER HB2 H 3.862 0.004 2 842 338 79 SER C C 174.613 0.005 1 843 338 79 SER CA C 58.407 0.103 1 844 338 79 SER CB C 63.833 0.059 1 845 338 79 SER N N 117.544 0.023 1 846 339 80 VAL H H 8.101 0.008 1 847 339 80 VAL HA H 4.096 0.002 1 848 339 80 VAL HB H 2.048 0.001 1 849 339 80 VAL HG1 H 0.877 0.002 2 850 339 80 VAL HG2 H 0.857 0.005 2 851 339 80 VAL C C 175.875 0.003 1 852 339 80 VAL CA C 62.414 0.080 1 853 339 80 VAL CB C 32.530 0.006 1 854 339 80 VAL CG1 C 20.326 0.000 2 855 339 80 VAL CG2 C 21.073 0.000 2 856 339 80 VAL N N 121.396 0.028 1 857 340 81 HIS H H 8.418 0.002 1 858 340 81 HIS HA H 4.697 0.004 1 859 340 81 HIS HB2 H 3.174 0.004 2 860 340 81 HIS HB3 H 3.073 0.006 2 861 340 81 HIS HD2 H 7.130 0.004 1 862 340 81 HIS HE1 H 8.248 0.005 1 863 340 81 HIS CA C 55.454 0.040 1 864 340 81 HIS CB C 29.823 0.002 1 865 340 81 HIS CD2 C 119.920 0.000 1 866 340 81 HIS CE1 C 137.331 0.000 1 867 340 81 HIS N N 122.057 0.050 1 868 341 82 ASN H H 8.230 0.006 1 869 341 82 ASN HA H 4.690 0.005 1 870 341 82 ASN HB2 H 2.777 0.003 2 871 341 82 ASN HB3 H 2.725 0.005 2 872 341 82 ASN HD21 H 6.910 0.007 1 873 341 82 ASN HD22 H 7.613 0.011 1 874 341 82 ASN CA C 53.004 0.000 1 875 341 82 ASN CB C 38.889 0.023 1 876 341 82 ASN ND2 N 112.746 0.016 1 877 342 83 HIS H H 7.931 0.000 1 878 342 83 HIS HA H 4.689 0.001 1 879 342 83 HIS HB2 H 3.246 0.003 2 880 342 83 HIS HB3 H 3.190 0.006 2 881 342 83 HIS HD2 H 7.217 0.002 1 882 342 83 HIS HE1 H 8.372 0.005 1 883 342 83 HIS C C 174.685 0.006 1 884 342 83 HIS CA C 56.000 0.022 1 885 342 83 HIS CB C 29.497 0.042 1 886 342 83 HIS CD2 C 120.128 0.000 1 887 342 83 HIS CE1 C 136.999 0.000 1 888 342 83 HIS N N 114.997 0.000 1 889 343 84 SER H H 8.453 0.008 1 890 343 84 SER HA H 4.713 0.001 1 891 343 84 SER HB2 H 3.850 0.005 2 892 343 84 SER HB3 H 3.805 0.000 2 893 343 84 SER C C 174.201 0.008 1 894 343 84 SER CA C 58.170 0.073 1 895 343 84 SER CB C 64.034 0.006 1 896 343 84 SER N N 117.719 0.045 1 897 344 85 ASP H H 8.493 0.005 1 898 344 85 ASP HA H 4.620 0.006 1 899 344 85 ASP HB2 H 2.724 0.003 2 900 344 85 ASP HB3 H 2.644 0.003 2 901 344 85 ASP C C 176.646 0.008 1 902 344 85 ASP CA C 54.865 0.058 1 903 344 85 ASP CB C 41.186 0.038 1 904 344 85 ASP N N 122.534 0.030 1 905 345 86 GLY H H 8.333 0.006 1 906 345 86 GLY HA2 H 4.396 0.003 2 907 345 86 GLY HA3 H 3.747 0.003 2 908 345 86 GLY C C 174.009 0.002 1 909 345 86 GLY CA C 45.311 0.088 1 910 345 86 GLY N N 108.984 0.025 1 911 346 87 ASP H H 8.184 0.006 1 912 346 87 ASP HA H 4.625 0.004 1 913 346 87 ASP HB2 H 2.709 0.003 2 914 346 87 ASP HB3 H 2.613 0.002 2 915 346 87 ASP C C 176.036 0.001 1 916 346 87 ASP CA C 54.404 0.084 1 917 346 87 ASP CB C 41.245 0.000 1 918 346 87 ASP N N 120.258 0.023 1 919 347 88 ASP H H 8.366 0.005 1 920 347 88 ASP HA H 4.620 0.001 1 921 347 88 ASP HB2 H 2.710 0.005 2 922 347 88 ASP HB3 H 2.619 0.003 2 923 347 88 ASP C C 176.037 0.000 1 924 347 88 ASP CA C 54.339 0.026 1 925 347 88 ASP CB C 40.920 0.016 1 926 347 88 ASP N N 120.309 0.022 1 927 348 89 VAL H H 7.953 0.005 1 928 348 89 VAL HA H 4.131 0.004 1 929 348 89 VAL HB H 2.095 0.004 1 930 348 89 VAL HG1 H 0.914 0.001 2 931 348 89 VAL HG2 H 0.911 0.004 2 932 348 89 VAL C C 175.657 0.000 1 933 348 89 VAL CA C 62.011 0.023 1 934 348 89 VAL CB C 32.924 0.035 1 935 348 89 VAL CG1 C 21.130 0.000 2 936 348 89 VAL CG2 C 20.138 0.000 2 937 348 89 VAL N N 119.000 0.021 1 938 349 90 ASP H H 8.389 0.005 1 939 349 90 ASP HA H 4.627 0.002 1 940 349 90 ASP HB2 H 2.657 0.005 2 941 349 90 ASP HB3 H 2.557 0.005 2 942 349 90 ASP C C 175.592 0.003 1 943 349 90 ASP CA C 54.263 0.018 1 944 349 90 ASP CB C 41.188 0.007 1 945 349 90 ASP N N 123.953 0.021 1 946 350 91 ILE H H 8.039 0.005 1 947 350 91 ILE HA H 4.444 0.008 1 948 350 91 ILE HB H 1.848 0.008 1 949 350 91 ILE HG12 H 1.488 0.005 2 950 350 91 ILE HG13 H 1.137 0.004 2 951 350 91 ILE HG2 H 0.928 0.007 1 952 350 91 ILE HD1 H 0.846 0.004 1 953 350 91 ILE CA C 58.382 0.063 1 954 350 91 ILE CB C 38.699 0.021 1 955 350 91 ILE CG1 C 26.786 0.059 1 956 350 91 ILE CG2 C 17.082 0.044 1 957 350 91 ILE CD1 C 12.677 0.077 1 958 350 91 ILE N N 122.861 0.027 1 959 351 92 PRO HA H 4.410 0.006 1 960 351 92 PRO HB2 H 2.287 0.000 2 961 351 92 PRO HB3 H 1.908 0.006 2 962 351 92 PRO HG2 H 2.047 0.008 2 963 351 92 PRO HG3 H 1.970 0.004 2 964 351 92 PRO HD2 H 3.857 0.007 2 965 351 92 PRO HD3 H 3.676 0.006 2 966 351 92 PRO C C 176.898 0.007 1 967 351 92 PRO CA C 63.021 0.073 1 968 351 92 PRO CB C 32.127 0.012 1 969 351 92 PRO CG C 27.301 0.001 1 970 351 92 PRO CD C 50.982 0.031 1 971 352 93 MET H H 8.498 0.006 1 972 352 93 MET HA H 4.477 0.007 1 973 352 93 MET HB2 H 2.082 0.007 2 974 352 93 MET HB3 H 1.993 0.005 2 975 352 93 MET HG2 H 2.627 0.004 2 976 352 93 MET HG3 H 2.566 0.004 2 977 352 93 MET HE H 2.107 0.000 1 978 352 93 MET C C 176.030 0.003 1 979 352 93 MET CA C 55.216 0.085 1 980 352 93 MET CB C 33.310 0.040 1 981 352 93 MET CG C 31.895 0.009 1 982 352 93 MET CE C 16.880 0.000 1 983 352 93 MET N N 121.346 0.030 1 984 353 94 ASP H H 8.370 0.004 1 985 353 94 ASP HA H 4.620 0.000 1 986 353 94 ASP HB2 H 2.710 0.001 2 987 353 94 ASP HB3 H 2.602 0.001 2 988 353 94 ASP C C 175.777 0.002 1 989 353 94 ASP CA C 54.312 0.006 1 990 353 94 ASP CB C 41.331 0.012 1 991 353 94 ASP N N 121.843 0.028 1 992 354 95 ASP H H 8.337 0.005 1 993 354 95 ASP HA H 4.629 0.014 1 994 354 95 ASP HB2 H 2.711 0.001 2 995 354 95 ASP HB3 H 2.648 0.002 2 996 354 95 ASP C C 176.066 0.003 1 997 354 95 ASP CA C 53.996 0.010 1 998 354 95 ASP CB C 41.084 0.017 1 999 354 95 ASP N N 121.165 0.026 1 1000 355 96 SER H H 8.238 0.008 1 1001 355 96 SER HA H 4.696 0.006 1 1002 355 96 SER HB2 H 3.868 0.007 2 1003 355 96 SER HB3 H 3.795 0.002 2 1004 355 96 SER CA C 56.639 0.090 1 1005 355 96 SER CB C 63.179 0.017 1 1006 355 96 SER N N 117.366 0.031 1 1007 356 97 PRO HA H 4.484 0.006 1 1008 356 97 PRO HB2 H 2.281 0.004 2 1009 356 97 PRO HB3 H 1.936 0.003 2 1010 356 97 PRO HG2 H 2.022 0.007 2 1011 356 97 PRO HD2 H 3.804 0.009 2 1012 356 97 PRO HD3 H 3.689 0.008 2 1013 356 97 PRO C C 176.944 0.009 1 1014 356 97 PRO CA C 63.156 0.058 1 1015 356 97 PRO CB C 32.041 0.060 1 1016 356 97 PRO CG C 27.234 0.028 1 1017 356 97 PRO CD C 50.640 0.062 1 1018 357 98 VAL H H 8.255 0.006 1 1019 357 98 VAL HA H 4.129 0.003 1 1020 357 98 VAL HB H 2.093 0.003 1 1021 357 98 VAL HG1 H 0.935 0.001 2 1022 357 98 VAL HG2 H 0.896 0.001 2 1023 357 98 VAL C C 175.274 0.001 1 1024 357 98 VAL CA C 62.292 0.025 1 1025 357 98 VAL CB C 32.704 0.008 1 1026 357 98 VAL CG1 C 21.150 0.000 2 1027 357 98 VAL CG2 C 20.114 0.000 2 1028 357 98 VAL N N 120.070 0.022 1 1029 358 99 ASN H H 7.995 0.005 1 1030 358 99 ASN HA H 4.474 0.006 1 1031 358 99 ASN HB2 H 2.764 0.008 2 1032 358 99 ASN HB3 H 2.661 0.009 2 1033 358 99 ASN HD21 H 6.797 0.007 1 1034 358 99 ASN HD22 H 7.508 0.006 1 1035 358 99 ASN CA C 54.737 0.164 1 1036 358 99 ASN CB C 40.500 0.059 1 1037 358 99 ASN N N 127.250 0.029 1 1038 358 99 ASN ND2 N 112.570 0.021 1 stop_ save_