data_25171 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of MLL-IBD complex ; _BMRB_accession_number 25171 _BMRB_flat_file_name bmr25171.str _Entry_type original _Submission_date 2016-09-28 _Accession_date 2016-09-28 _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 Cierpicki Tomasz . . 2 Pollock Jonathan . . 3 Murai Marcelo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 588 "13C chemical shifts" 533 "15N chemical shifts" 148 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-28 update BMRB 'update entry citation' 2014-12-01 original author 'original release' stop_ _Original_release_date 2016-09-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The same site on LEDGF IBD domain represents therapeutic target for MLL leukemia and HIV ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25305204 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cierpicki Tomasz . . 2 Pollock Jonathan . . 3 Murai Marcelo . . stop_ _Journal_abbreviation Blood _Journal_volume 124 _Journal_issue 25 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3730 _Page_last 3737 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MLL-IBD complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; GPAMAPGFDAALQVSAAIGT NLRRFRAVFGESGGGGGSGE DEQFLGFGSD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 105 GLY 2 106 PRO 3 107 ALA 4 108 MET 5 109 ALA 6 110 PRO 7 111 GLY 8 112 PHE 9 113 ASP 10 114 ALA 11 115 ALA 12 116 LEU 13 117 GLN 14 118 VAL 15 119 SER 16 120 ALA 17 121 ALA 18 122 ILE 19 123 GLY 20 124 THR 21 125 ASN 22 126 LEU 23 127 ARG 24 128 ARG 25 129 PHE 26 130 ARG 27 131 ALA 28 132 VAL 29 133 PHE 30 134 GLY 31 135 GLU 32 136 SER 33 137 GLY 34 138 GLY 35 139 GLY 36 140 GLY 37 141 GLY 38 142 SER 39 143 GLY 40 144 GLU 41 145 ASP 42 146 GLU 43 147 GLN 44 148 PHE 45 149 LEU 46 150 GLY 47 151 PHE 48 152 GLY 49 153 SER 50 154 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass . _Mol_thiol_state . _Details . _Residue_count 114 _Mol_residue_sequence ; EEVRVRGSVKKVEKKRETSM DSRLQRIHAEIKNSLKIDNL DVNRCIEALDELASLQVTMQ QAQKHTEMITTLKKIRRFKV SQVIMEKSTMLYNKFKNMFL VGEGDSVITQVLNK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 329 GLU 2 330 GLU 3 331 VAL 4 332 ARG 5 333 VAL 6 334 ARG 7 335 GLY 8 336 SER 9 337 VAL 10 338 LYS 11 339 LYS 12 340 VAL 13 341 GLU 14 342 LYS 15 343 LYS 16 344 ARG 17 345 GLU 18 346 THR 19 347 SER 20 348 MET 21 349 ASP 22 350 SER 23 351 ARG 24 352 LEU 25 353 GLN 26 354 ARG 27 355 ILE 28 356 HIS 29 357 ALA 30 358 GLU 31 359 ILE 32 360 LYS 33 361 ASN 34 362 SER 35 363 LEU 36 364 LYS 37 365 ILE 38 366 ASP 39 367 ASN 40 368 LEU 41 369 ASP 42 370 VAL 43 371 ASN 44 372 ARG 45 373 CYS 46 374 ILE 47 375 GLU 48 376 ALA 49 377 LEU 50 378 ASP 51 379 GLU 52 380 LEU 53 381 ALA 54 382 SER 55 383 LEU 56 384 GLN 57 385 VAL 58 386 THR 59 387 MET 60 388 GLN 61 389 GLN 62 390 ALA 63 391 GLN 64 392 LYS 65 393 HIS 66 394 THR 67 395 GLU 68 396 MET 69 397 ILE 70 398 THR 71 399 THR 72 400 LEU 73 401 LYS 74 402 LYS 75 403 ILE 76 404 ARG 77 405 ARG 78 406 PHE 79 407 LYS 80 408 VAL 81 409 SER 82 410 GLN 83 411 VAL 84 412 ILE 85 413 MET 86 414 GLU 87 415 LYS 88 416 SER 89 417 THR 90 418 MET 91 419 LEU 92 420 TYR 93 421 ASN 94 422 LYS 95 423 PHE 96 424 LYS 97 425 ASN 98 426 MET 99 427 PHE 100 428 LEU 101 429 VAL 102 430 GLY 103 431 GLU 104 432 GLY 105 433 ASP 106 434 SER 107 435 VAL 108 436 ILE 109 437 THR 110 438 GLN 111 439 VAL 112 440 LEU 113 441 ASN 114 442 LYS 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 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 _Vector_name $entity_1 'recombinant technology' . Escherichia coli . pET32a $entity_2 'recombinant technology' . Escherichia coli . pET32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.34mM MLL-IBD in 50mM phosphate buffer, pH 6.5, 50mM NaCl' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.34 mM 'natural abundance' $entity_2 0.34 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M 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 water H 1 protons ppm 4.75 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' 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 entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 106 2 PRO HA H 4.469 0.000 . 2 106 2 PRO C C 176.462 0.000 . 3 106 2 PRO CA C 62.991 0.000 . 4 106 2 PRO CB C 32.313 0.000 . 5 107 3 ALA H H 8.486 0.002 . 6 107 3 ALA HA H 4.317 0.004 . 7 107 3 ALA HB H 1.419 0.000 . 8 107 3 ALA C C 177.614 0.003 . 9 107 3 ALA CA C 52.562 0.016 . 10 107 3 ALA CB C 19.149 0.013 . 11 107 3 ALA N N 124.559 0.039 . 12 108 4 MET H H 8.323 0.001 . 13 108 4 MET HA H 4.456 0.000 . 14 108 4 MET C C 175.518 0.001 . 15 108 4 MET CA C 54.975 0.013 . 16 108 4 MET CB C 33.298 0.025 . 17 108 4 MET N N 119.871 0.012 . 18 109 5 ALA H H 8.338 0.001 . 19 109 5 ALA HA H 4.633 0.000 . 20 109 5 ALA HB H 1.398 0.001 . 21 109 5 ALA C C 175.415 0.000 . 22 109 5 ALA CA C 50.560 0.049 . 23 109 5 ALA CB C 18.256 0.067 . 24 109 5 ALA N N 126.837 0.039 . 25 110 6 PRO C C 177.600 0.000 . 26 110 6 PRO CA C 63.535 0.000 . 27 110 6 PRO CB C 31.984 0.000 . 28 111 7 GLY H H 8.489 0.001 . 29 111 7 GLY HA2 H 3.929 0.000 . 30 111 7 GLY HA3 H 3.929 0.000 . 31 111 7 GLY C C 174.200 0.007 . 32 111 7 GLY CA C 45.239 0.009 . 33 111 7 GLY N N 109.242 0.021 . 34 112 8 PHE H H 8.090 0.003 . 35 112 8 PHE HA H 4.583 0.007 . 36 112 8 PHE HB2 H 3.150 0.013 . 37 112 8 PHE HB3 H 3.150 0.013 . 38 112 8 PHE HD1 H 7.288 0.000 . 39 112 8 PHE HD2 H 7.288 0.000 . 40 112 8 PHE C C 175.345 0.002 . 41 112 8 PHE CA C 58.316 0.053 . 42 112 8 PHE CB C 39.749 0.027 . 43 112 8 PHE N N 120.310 0.040 . 44 113 9 ASP H H 8.256 0.005 . 45 113 9 ASP HA H 4.550 0.014 . 46 113 9 ASP HB2 H 2.611 0.008 . 47 113 9 ASP HB3 H 2.611 0.008 . 48 113 9 ASP C C 176.263 0.002 . 49 113 9 ASP CA C 54.135 0.010 . 50 113 9 ASP CB C 41.271 0.002 . 51 113 9 ASP N N 122.406 0.030 . 52 114 10 ALA H H 8.235 0.003 . 53 114 10 ALA HA H 4.180 0.002 . 54 114 10 ALA HB H 1.455 0.000 . 55 114 10 ALA C C 178.165 0.004 . 56 114 10 ALA CA C 53.512 0.041 . 57 114 10 ALA CB C 18.980 0.007 . 58 114 10 ALA N N 125.612 0.035 . 59 115 11 ALA H H 8.229 0.002 . 60 115 11 ALA HA H 4.262 0.012 . 61 115 11 ALA HB H 1.432 0.000 . 62 115 11 ALA C C 178.356 0.022 . 63 115 11 ALA CA C 53.231 0.026 . 64 115 11 ALA CB C 18.806 0.013 . 65 115 11 ALA N N 121.211 0.010 . 66 116 12 LEU H H 7.851 0.001 . 67 116 12 LEU HA H 4.308 0.011 . 68 116 12 LEU HD1 H 0.897 0.007 . 69 116 12 LEU HD2 H 0.961 0.002 . 70 116 12 LEU C C 177.661 0.000 . 71 116 12 LEU CA C 55.476 0.011 . 72 116 12 LEU CB C 42.304 0.016 . 73 116 12 LEU CD1 C 23.492 0.098 . 74 116 12 LEU CD2 C 24.829 0.027 . 75 116 12 LEU N N 119.570 0.025 . 76 117 13 GLN H H 8.117 0.002 . 77 117 13 GLN HA H 4.333 0.000 . 78 117 13 GLN C C 176.320 0.006 . 79 117 13 GLN CA C 56.221 0.032 . 80 117 13 GLN CB C 29.220 0.002 . 81 117 13 GLN N N 120.320 0.009 . 82 118 14 VAL H H 8.064 0.001 . 83 118 14 VAL HA H 4.136 0.000 . 84 118 14 VAL HB H 2.127 0.000 . 85 118 14 VAL C C 176.438 0.014 . 86 118 14 VAL CA C 62.859 0.015 . 87 118 14 VAL CB C 32.743 0.029 . 88 118 14 VAL N N 120.441 0.022 . 89 119 15 SER H H 8.303 0.002 . 90 119 15 SER HA H 4.427 0.000 . 91 119 15 SER C C 174.711 0.005 . 92 119 15 SER CA C 58.716 0.052 . 93 119 15 SER CB C 63.915 0.077 . 94 119 15 SER N N 118.488 0.035 . 95 120 16 ALA H H 8.334 0.001 . 96 120 16 ALA C C 177.717 0.015 . 97 120 16 ALA CA C 52.932 0.086 . 98 120 16 ALA CB C 19.159 0.015 . 99 120 16 ALA N N 125.919 0.021 . 100 121 17 ALA H H 8.167 0.005 . 101 121 17 ALA HA H 4.345 0.012 . 102 121 17 ALA HB H 1.442 0.003 . 103 121 17 ALA C C 178.069 0.012 . 104 121 17 ALA CA C 52.850 0.033 . 105 121 17 ALA CB C 19.031 0.032 . 106 121 17 ALA N N 122.610 0.007 . 107 122 18 ILE H H 8.001 0.007 . 108 122 18 ILE HA H 4.177 0.007 . 109 122 18 ILE HB H 1.947 0.000 . 110 122 18 ILE HG12 H 1.267 0.000 . 111 122 18 ILE HG13 H 1.567 0.000 . 112 122 18 ILE HG2 H 0.978 0.000 . 113 122 18 ILE HD1 H 0.913 0.001 . 114 122 18 ILE C C 177.164 0.006 . 115 122 18 ILE CA C 61.895 0.068 . 116 122 18 ILE CB C 38.691 0.015 . 117 122 18 ILE CG1 C 27.492 0.051 . 118 122 18 ILE CG2 C 17.595 0.055 . 119 122 18 ILE CD1 C 13.127 0.067 . 120 122 18 ILE N N 119.402 0.004 . 121 123 19 GLY H H 8.472 0.011 . 122 123 19 GLY HA2 H 4.038 0.008 . 123 123 19 GLY HA3 H 4.038 0.008 . 124 123 19 GLY C C 174.962 0.000 . 125 123 19 GLY CA C 45.693 0.184 . 126 123 19 GLY N N 111.573 0.014 . 127 124 20 THR H H 8.131 0.003 . 128 124 20 THR HA H 4.250 0.004 . 129 124 20 THR HB H 4.283 0.003 . 130 124 20 THR HG2 H 1.262 0.002 . 131 124 20 THR C C 175.063 0.000 . 132 124 20 THR CA C 63.471 0.054 . 133 124 20 THR CB C 69.620 0.042 . 134 124 20 THR CG2 C 21.758 0.110 . 135 124 20 THR N N 114.663 0.035 . 136 125 21 ASN H H 8.556 0.004 . 137 125 21 ASN HB2 H 2.917 0.002 . 138 125 21 ASN HB3 H 2.917 0.002 . 139 125 21 ASN HD21 H 7.005 0.000 . 140 125 21 ASN HD22 H 7.695 0.000 . 141 125 21 ASN C C 176.210 0.035 . 142 125 21 ASN CA C 54.401 0.038 . 143 125 21 ASN CB C 38.338 0.046 . 144 125 21 ASN N N 120.858 0.026 . 145 125 21 ASN ND2 N 112.836 0.011 . 146 126 22 LEU H H 8.263 0.005 . 147 126 22 LEU HA H 4.347 0.004 . 148 126 22 LEU HB2 H 1.747 0.003 . 149 126 22 LEU HB3 H 1.747 0.003 . 150 126 22 LEU HG H 1.702 0.000 . 151 126 22 LEU HD1 H 0.933 0.004 . 152 126 22 LEU HD2 H 0.998 0.006 . 153 126 22 LEU C C 178.162 0.009 . 154 126 22 LEU CA C 56.604 0.043 . 155 126 22 LEU CB C 41.973 0.076 . 156 126 22 LEU CG C 26.990 0.000 . 157 126 22 LEU CD1 C 23.914 0.130 . 158 126 22 LEU CD2 C 24.772 0.125 . 159 126 22 LEU N N 122.380 0.055 . 160 127 23 ARG H H 8.204 0.004 . 161 127 23 ARG HA H 4.169 0.005 . 162 127 23 ARG HB2 H 1.919 0.000 . 163 127 23 ARG HB3 H 1.919 0.000 . 164 127 23 ARG HG2 H 1.654 0.001 . 165 127 23 ARG HG3 H 1.766 0.001 . 166 127 23 ARG HD2 H 3.241 0.000 . 167 127 23 ARG HD3 H 3.241 0.000 . 168 127 23 ARG C C 178.053 0.000 . 169 127 23 ARG CA C 58.354 0.058 . 170 127 23 ARG CB C 30.245 0.117 . 171 127 23 ARG CG C 27.477 0.075 . 172 127 23 ARG CD C 43.335 0.000 . 173 127 23 ARG N N 120.132 0.097 . 174 128 24 ARG H H 8.155 0.006 . 175 128 24 ARG C C 177.174 0.015 . 176 128 24 ARG CA C 57.879 0.036 . 177 128 24 ARG CB C 30.243 0.054 . 178 128 24 ARG N N 120.339 0.015 . 179 129 25 PHE H H 8.223 0.012 . 180 129 25 PHE HA H 4.459 0.003 . 181 129 25 PHE HB2 H 3.239 0.003 . 182 129 25 PHE HB3 H 3.187 0.007 . 183 129 25 PHE HD1 H 7.205 0.007 . 184 129 25 PHE HD2 H 7.205 0.007 . 185 129 25 PHE C C 176.525 0.010 . 186 129 25 PHE CA C 59.647 0.040 . 187 129 25 PHE CB C 39.427 0.065 . 188 129 25 PHE N N 119.646 0.064 . 189 130 26 ARG H H 8.308 0.003 . 190 130 26 ARG HA H 4.083 0.003 . 191 130 26 ARG HB2 H 1.915 0.000 . 192 130 26 ARG HB3 H 1.915 0.000 . 193 130 26 ARG HG2 H 1.721 0.000 . 194 130 26 ARG HG3 H 1.841 0.008 . 195 130 26 ARG HD2 H 3.248 0.004 . 196 130 26 ARG HD3 H 3.248 0.004 . 197 130 26 ARG C C 177.424 0.024 . 198 130 26 ARG CA C 58.173 0.124 . 199 130 26 ARG CB C 30.399 0.026 . 200 130 26 ARG CG C 27.376 0.033 . 201 130 26 ARG CD C 43.590 0.000 . 202 130 26 ARG N N 119.797 0.010 . 203 131 27 ALA H H 8.004 0.007 . 204 131 27 ALA HA H 4.197 0.001 . 205 131 27 ALA HB H 1.450 0.012 . 206 131 27 ALA C C 178.666 0.000 . 207 131 27 ALA CA C 53.785 0.015 . 208 131 27 ALA CB C 18.819 0.076 . 209 131 27 ALA N N 122.110 0.030 . 210 132 28 VAL H H 7.654 0.004 . 211 132 28 VAL HA H 3.801 0.003 . 212 132 28 VAL HB H 1.681 0.001 . 213 132 28 VAL HG1 H 0.306 0.020 . 214 132 28 VAL HG2 H 0.785 0.006 . 215 132 28 VAL C C 176.378 0.000 . 216 132 28 VAL CA C 63.895 0.031 . 217 132 28 VAL CB C 32.538 0.021 . 218 132 28 VAL CG1 C 20.750 0.049 . 219 132 28 VAL CG2 C 21.543 0.091 . 220 132 28 VAL N N 117.754 0.039 . 221 133 29 PHE H H 7.818 0.003 . 222 133 29 PHE HA H 4.774 0.017 . 223 133 29 PHE HB2 H 2.587 0.009 . 224 133 29 PHE HB3 H 3.184 0.010 . 225 133 29 PHE HD1 H 7.101 0.008 . 226 133 29 PHE HD2 H 7.101 0.008 . 227 133 29 PHE HE1 H 6.728 0.004 . 228 133 29 PHE HE2 H 6.728 0.004 . 229 133 29 PHE HZ H 6.801 0.008 . 230 133 29 PHE C C 176.349 0.000 . 231 133 29 PHE CA C 57.983 0.022 . 232 133 29 PHE CB C 39.576 0.057 . 233 133 29 PHE N N 118.120 0.055 . 234 134 30 GLY H H 7.905 0.006 . 235 134 30 GLY HA2 H 4.022 0.001 . 236 134 30 GLY HA3 H 4.022 0.001 . 237 134 30 GLY C C 173.934 0.000 . 238 134 30 GLY CA C 45.505 0.011 . 239 134 30 GLY N N 109.090 0.018 . 240 139 35 GLY C C 174.892 0.000 . 241 139 35 GLY CA C 45.451 0.000 . 242 140 36 GLY H H 8.401 0.001 . 243 140 36 GLY C C 174.969 0.008 . 244 140 36 GLY CA C 45.581 0.000 . 245 140 36 GLY N N 108.863 0.000 . 246 141 37 GLY H H 8.424 0.005 . 247 141 37 GLY C C 174.534 0.002 . 248 141 37 GLY CA C 45.395 0.004 . 249 141 37 GLY N N 109.204 0.018 . 250 142 38 SER H H 8.430 0.002 . 251 142 38 SER C C 175.397 0.007 . 252 142 38 SER CA C 58.600 0.019 . 253 142 38 SER CB C 64.065 0.031 . 254 142 38 SER N N 115.877 0.006 . 255 143 39 GLY H H 8.618 0.002 . 256 143 39 GLY C C 174.683 0.000 . 257 143 39 GLY CA C 45.663 0.003 . 258 143 39 GLY N N 111.258 0.025 . 259 144 40 GLU H H 8.342 0.001 . 260 144 40 GLU C C 176.358 0.000 . 261 144 40 GLU CA C 56.928 0.022 . 262 144 40 GLU CB C 30.236 0.012 . 263 144 40 GLU N N 120.474 0.017 . 264 145 41 ASP H H 8.426 0.001 . 265 145 41 ASP HA H 4.622 0.003 . 266 145 41 ASP C C 176.252 0.022 . 267 145 41 ASP CA C 54.444 0.057 . 268 145 41 ASP CB C 41.180 0.002 . 269 145 41 ASP N N 120.137 0.008 . 270 146 42 GLU H H 8.127 0.002 . 271 146 42 GLU C C 176.133 0.002 . 272 146 42 GLU CA C 56.865 0.000 . 273 146 42 GLU CB C 30.614 0.000 . 274 146 42 GLU N N 121.238 0.009 . 275 147 43 GLN H H 8.429 0.002 . 276 147 43 GLN C C 174.351 0.004 . 277 147 43 GLN CA C 55.588 0.006 . 278 147 43 GLN CB C 30.121 0.000 . 279 147 43 GLN N N 120.158 0.018 . 280 148 44 PHE H H 8.214 0.002 . 281 148 44 PHE HA H 4.806 0.010 . 282 148 44 PHE HB2 H 3.135 0.002 . 283 148 44 PHE HB3 H 2.635 0.002 . 284 148 44 PHE HD1 H 7.157 0.003 . 285 148 44 PHE HD2 H 7.157 0.003 . 286 148 44 PHE HE1 H 6.705 0.004 . 287 148 44 PHE HE2 H 6.705 0.004 . 288 148 44 PHE HZ H 5.380 0.002 . 289 148 44 PHE C C 174.953 0.010 . 290 148 44 PHE CA C 57.655 0.066 . 291 148 44 PHE CB C 41.237 0.028 . 292 148 44 PHE N N 124.405 0.024 . 293 149 45 LEU H H 8.455 0.002 . 294 149 45 LEU HA H 4.367 0.002 . 295 149 45 LEU HB2 H 1.468 0.006 . 296 149 45 LEU HB3 H 1.558 0.000 . 297 149 45 LEU HD1 H 0.773 0.001 . 298 149 45 LEU HD2 H 0.877 0.006 . 299 149 45 LEU CA C 54.702 0.030 . 300 149 45 LEU CB C 42.641 0.024 . 301 149 45 LEU CD1 C 22.812 0.032 . 302 149 45 LEU CD2 C 25.106 0.102 . 303 149 45 LEU N N 126.872 0.009 . 304 150 46 GLY HA2 H 4.323 0.004 . 305 150 46 GLY HA3 H 3.039 0.006 . 306 150 46 GLY C C 172.429 0.000 . 307 150 46 GLY CA C 43.491 0.191 . 308 151 47 PHE H H 8.888 0.004 . 309 151 47 PHE HA H 4.719 0.009 . 310 151 47 PHE HB2 H 2.805 0.003 . 311 151 47 PHE HB3 H 3.372 0.009 . 312 151 47 PHE HD1 H 7.609 0.011 . 313 151 47 PHE HD2 H 7.609 0.011 . 314 151 47 PHE HE1 H 7.334 0.001 . 315 151 47 PHE HE2 H 7.334 0.001 . 316 151 47 PHE HZ H 7.192 0.000 . 317 151 47 PHE C C 176.596 0.002 . 318 151 47 PHE CA C 58.665 0.063 . 319 151 47 PHE CB C 41.023 0.031 . 320 151 47 PHE N N 118.454 0.036 . 321 152 48 GLY H H 9.080 0.003 . 322 152 48 GLY HA2 H 3.991 0.016 . 323 152 48 GLY HA3 H 4.354 0.012 . 324 152 48 GLY C C 174.407 0.000 . 325 152 48 GLY CA C 44.785 0.058 . 326 152 48 GLY N N 110.481 0.016 . 327 153 49 SER H H 8.554 0.002 . 328 153 49 SER HA H 4.392 0.000 . 329 153 49 SER C C 174.796 0.000 . 330 153 49 SER CA C 59.306 0.050 . 331 153 49 SER CB C 63.855 0.023 . 332 153 49 SER N N 115.860 0.001 . 333 154 50 ASP H H 8.663 0.003 . 334 154 50 ASP HA H 4.643 0.009 . 335 154 50 ASP HB2 H 2.744 0.000 . 336 154 50 ASP HB3 H 2.646 0.002 . 337 154 50 ASP C C 176.462 0.008 . 338 154 50 ASP CA C 54.625 0.066 . 339 154 50 ASP CB C 40.944 0.075 . 340 154 50 ASP N N 121.411 0.000 . stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' 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 entity_2 _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 1 329 1 GLU H H 8.160 0.003 . 2 329 1 GLU CA C 57.113 0.000 . 3 329 1 GLU N N 120.255 0.031 . 4 333 5 VAL H H 8.189 0.002 . 5 333 5 VAL C C 176.290 0.016 . 6 333 5 VAL CA C 62.463 0.044 . 7 333 5 VAL CB C 32.713 0.000 . 8 333 5 VAL N N 121.376 0.048 . 9 334 6 ARG H H 8.485 0.003 . 10 334 6 ARG C C 176.875 0.017 . 11 334 6 ARG CA C 56.564 0.012 . 12 334 6 ARG CB C 30.677 0.079 . 13 334 6 ARG N N 125.191 0.007 . 14 335 7 GLY H H 8.469 0.001 . 15 335 7 GLY HA2 H 3.997 0.000 . 16 335 7 GLY HA3 H 3.997 0.000 . 17 335 7 GLY C C 174.065 0.001 . 18 335 7 GLY CA C 45.392 0.009 . 19 335 7 GLY N N 110.077 0.087 . 20 336 8 SER H H 8.221 0.003 . 21 336 8 SER C C 174.654 0.008 . 22 336 8 SER CA C 58.322 0.025 . 23 336 8 SER CB C 64.075 0.006 . 24 336 8 SER N N 115.584 0.024 . 25 337 9 VAL H H 8.194 0.003 . 26 337 9 VAL HA H 4.153 0.000 . 27 337 9 VAL C C 176.079 0.012 . 28 337 9 VAL CA C 62.378 0.035 . 29 337 9 VAL CB C 32.668 0.000 . 30 337 9 VAL N N 121.889 0.004 . 31 338 10 LYS H H 8.367 0.002 . 32 338 10 LYS HA H 4.318 0.000 . 33 338 10 LYS C C 176.300 0.013 . 34 338 10 LYS CA C 56.281 0.055 . 35 338 10 LYS CB C 33.093 0.009 . 36 338 10 LYS N N 125.359 0.002 . 37 339 11 LYS H H 8.375 0.001 . 38 339 11 LYS C C 176.344 0.006 . 39 339 11 LYS CA C 56.462 0.070 . 40 339 11 LYS CB C 33.069 0.082 . 41 339 11 LYS N N 123.696 0.008 . 42 340 12 VAL H H 8.239 0.001 . 43 340 12 VAL C C 175.943 0.008 . 44 340 12 VAL CA C 62.325 0.021 . 45 340 12 VAL CB C 32.812 0.000 . 46 340 12 VAL N N 122.356 0.017 . 47 341 13 GLU H H 8.497 0.003 . 48 341 13 GLU C C 176.292 0.003 . 49 341 13 GLU CA C 56.332 0.055 . 50 341 13 GLU CB C 30.583 0.023 . 51 341 13 GLU N N 125.454 0.031 . 52 342 14 LYS H H 8.454 0.001 . 53 342 14 LYS C C 176.644 0.000 . 54 342 14 LYS CA C 56.647 0.000 . 55 342 14 LYS CB C 32.914 0.000 . 56 342 14 LYS N N 123.485 0.010 . 57 348 20 MET HE H 2.156 0.004 . 58 348 20 MET C C 177.951 0.000 . 59 348 20 MET CA C 57.221 0.000 . 60 348 20 MET CE C 16.842 0.047 . 61 349 21 ASP H H 8.331 0.002 . 62 349 21 ASP HA H 4.481 0.009 . 63 349 21 ASP HB2 H 2.879 0.004 . 64 349 21 ASP HB3 H 2.879 0.004 . 65 349 21 ASP C C 178.176 0.015 . 66 349 21 ASP CA C 58.396 0.099 . 67 349 21 ASP CB C 41.069 0.023 . 68 349 21 ASP N N 118.627 0.027 . 69 350 22 SER H H 7.972 0.001 . 70 350 22 SER C C 177.233 0.000 . 71 350 22 SER CA C 61.600 0.047 . 72 350 22 SER CB C 62.831 0.035 . 73 350 22 SER N N 114.635 0.003 . 74 351 23 ARG H H 8.080 0.001 . 75 351 23 ARG C C 178.423 0.000 . 76 351 23 ARG CA C 59.868 0.055 . 77 351 23 ARG CB C 30.450 0.030 . 78 351 23 ARG N N 123.819 0.007 . 79 352 24 LEU H H 8.453 0.006 . 80 352 24 LEU HA H 3.878 0.002 . 81 352 24 LEU HB2 H 0.769 0.000 . 82 352 24 LEU HB3 H 1.282 0.006 . 83 352 24 LEU HG H 1.645 0.004 . 84 352 24 LEU HD1 H 0.401 0.006 . 85 352 24 LEU HD2 H 0.586 0.051 . 86 352 24 LEU C C 179.593 0.009 . 87 352 24 LEU CA C 58.150 0.047 . 88 352 24 LEU CB C 40.585 0.048 . 89 352 24 LEU CG C 26.360 0.023 . 90 352 24 LEU CD1 C 25.256 0.080 . 91 352 24 LEU CD2 C 23.253 0.065 . 92 352 24 LEU N N 118.203 0.063 . 93 353 25 GLN H H 8.216 0.002 . 94 353 25 GLN C C 179.060 0.019 . 95 353 25 GLN CA C 59.569 0.074 . 96 353 25 GLN CB C 28.415 0.007 . 97 353 25 GLN N N 119.230 0.012 . 98 354 26 ARG H H 8.003 0.001 . 99 354 26 ARG C C 178.698 0.014 . 100 354 26 ARG CA C 59.843 0.007 . 101 354 26 ARG CB C 28.696 0.000 . 102 354 26 ARG N N 121.899 0.006 . 103 355 27 ILE H H 8.422 0.002 . 104 355 27 ILE HA H 3.644 0.004 . 105 355 27 ILE HB H 1.843 0.004 . 106 355 27 ILE HG2 H 0.994 0.002 . 107 355 27 ILE HD1 H 0.775 0.003 . 108 355 27 ILE C C 177.577 0.013 . 109 355 27 ILE CA C 65.834 0.025 . 110 355 27 ILE CB C 38.770 0.030 . 111 355 27 ILE CG2 C 18.434 0.000 . 112 355 27 ILE CD1 C 15.360 0.060 . 113 355 27 ILE N N 120.680 0.000 . 114 356 28 HIS H H 8.433 0.004 . 115 356 28 HIS HA H 4.308 0.008 . 116 356 28 HIS HB2 H 3.232 0.000 . 117 356 28 HIS HB3 H 3.450 0.000 . 118 356 28 HIS HD2 H 6.831 0.008 . 119 356 28 HIS HE1 H 7.492 0.000 . 120 356 28 HIS C C 176.540 0.004 . 121 356 28 HIS CA C 58.139 0.049 . 122 356 28 HIS CB C 29.787 0.068 . 123 356 28 HIS N N 117.991 0.000 . 124 357 29 ALA H H 7.946 0.013 . 125 357 29 ALA HA H 3.798 0.008 . 126 357 29 ALA HB H 1.500 0.002 . 127 357 29 ALA C C 179.774 0.001 . 128 357 29 ALA CA C 55.291 0.046 . 129 357 29 ALA CB C 17.914 0.045 . 130 357 29 ALA N N 119.467 0.000 . 131 358 30 GLU H H 8.514 0.003 . 132 358 30 GLU HA H 3.982 0.000 . 133 358 30 GLU C C 180.058 0.032 . 134 358 30 GLU CA C 59.193 0.027 . 135 358 30 GLU CB C 30.715 0.062 . 136 358 30 GLU N N 118.450 0.014 . 137 359 31 ILE H H 8.331 0.002 . 138 359 31 ILE HA H 3.609 0.011 . 139 359 31 ILE HB H 2.073 0.000 . 140 359 31 ILE HG2 H 0.872 0.010 . 141 359 31 ILE HD1 H 0.797 0.002 . 142 359 31 ILE C C 177.094 0.007 . 143 359 31 ILE CA C 66.529 0.070 . 144 359 31 ILE CB C 38.736 0.064 . 145 359 31 ILE CG2 C 17.760 0.067 . 146 359 31 ILE CD1 C 14.466 0.024 . 147 359 31 ILE N N 121.439 0.030 . 148 360 32 LYS H H 7.755 0.002 . 149 360 32 LYS HA H 3.632 0.014 . 150 360 32 LYS HB2 H 1.164 0.000 . 151 360 32 LYS HB3 H 1.440 0.004 . 152 360 32 LYS HG2 H 1.034 0.003 . 153 360 32 LYS HG3 H 0.350 0.002 . 154 360 32 LYS HD2 H 1.022 0.011 . 155 360 32 LYS HD3 H 1.022 0.011 . 156 360 32 LYS HE2 H 2.008 0.003 . 157 360 32 LYS HE3 H 2.325 0.008 . 158 360 32 LYS C C 178.858 0.000 . 159 360 32 LYS CA C 60.081 0.015 . 160 360 32 LYS CB C 31.718 0.079 . 161 360 32 LYS CG C 25.171 0.000 . 162 360 32 LYS CD C 28.850 0.000 . 163 360 32 LYS CE C 41.068 0.000 . 164 360 32 LYS N N 115.680 0.000 . 165 361 33 ASN H H 8.588 0.004 . 166 361 33 ASN HA H 4.434 0.011 . 167 361 33 ASN HB2 H 2.724 0.010 . 168 361 33 ASN HB3 H 2.837 0.001 . 169 361 33 ASN HD21 H 7.518 0.003 . 170 361 33 ASN HD22 H 7.067 0.002 . 171 361 33 ASN C C 178.124 0.000 . 172 361 33 ASN CA C 55.710 0.070 . 173 361 33 ASN CB C 38.911 0.078 . 174 361 33 ASN N N 114.261 0.001 . 175 361 33 ASN ND2 N 112.576 0.011 . 176 362 34 SER H H 8.078 0.002 . 177 362 34 SER C C 173.815 0.000 . 178 362 34 SER CA C 61.793 0.048 . 179 362 34 SER CB C 63.074 0.015 . 180 362 34 SER N N 114.817 0.004 . 181 363 35 LEU H H 7.153 0.003 . 182 363 35 LEU HA H 4.759 0.001 . 183 363 35 LEU HB2 H 1.514 0.004 . 184 363 35 LEU HB3 H 1.961 0.000 . 185 363 35 LEU HG H 1.864 0.002 . 186 363 35 LEU HD1 H 0.413 0.007 . 187 363 35 LEU HD2 H 0.633 0.006 . 188 363 35 LEU C C 175.574 0.002 . 189 363 35 LEU CA C 52.763 0.021 . 190 363 35 LEU CB C 40.639 0.023 . 191 363 35 LEU CG C 25.819 0.036 . 192 363 35 LEU CD1 C 21.834 0.055 . 193 363 35 LEU CD2 C 26.762 0.045 . 194 363 35 LEU N N 119.878 0.000 . 195 364 36 LYS H H 6.877 0.010 . 196 364 36 LYS HA H 4.612 0.004 . 197 364 36 LYS HB2 H 1.873 0.002 . 198 364 36 LYS HB3 H 1.903 0.000 . 199 364 36 LYS HG2 H 1.824 0.000 . 200 364 36 LYS HG3 H 1.603 0.002 . 201 364 36 LYS HD2 H 1.830 0.000 . 202 364 36 LYS HD3 H 1.830 0.000 . 203 364 36 LYS HE2 H 3.101 0.003 . 204 364 36 LYS HE3 H 3.101 0.003 . 205 364 36 LYS C C 177.861 0.002 . 206 364 36 LYS CA C 56.797 0.095 . 207 364 36 LYS CB C 33.201 0.015 . 208 364 36 LYS CG C 24.870 0.000 . 209 364 36 LYS CD C 29.090 0.000 . 210 364 36 LYS CE C 42.041 0.000 . 211 364 36 LYS N N 121.730 0.015 . 212 365 37 ILE H H 8.457 0.006 . 213 365 37 ILE HA H 3.727 0.002 . 214 365 37 ILE HB H 1.560 0.001 . 215 365 37 ILE HG12 H 1.361 0.001 . 216 365 37 ILE HG13 H 1.006 0.004 . 217 365 37 ILE HG2 H 0.893 0.012 . 218 365 37 ILE HD1 H 0.707 0.002 . 219 365 37 ILE CA C 64.453 0.066 . 220 365 37 ILE CB C 38.878 0.045 . 221 365 37 ILE CG1 C 28.648 0.084 . 222 365 37 ILE CG2 C 16.983 0.046 . 223 365 37 ILE CD1 C 13.797 0.112 . 224 365 37 ILE N N 123.784 0.019 . 225 367 39 ASN HA H 4.859 0.003 . 226 367 39 ASN HB2 H 2.537 0.000 . 227 367 39 ASN HB3 H 2.808 0.000 . 228 367 39 ASN HD21 H 6.952 0.000 . 229 367 39 ASN HD22 H 7.411 0.000 . 230 367 39 ASN C C 173.020 0.000 . 231 367 39 ASN CA C 53.193 0.013 . 232 367 39 ASN CB C 39.552 0.004 . 233 367 39 ASN ND2 N 111.953 0.002 . 234 368 40 LEU H H 8.316 0.002 . 235 368 40 LEU HA H 4.383 0.006 . 236 368 40 LEU HB2 H 2.022 0.005 . 237 368 40 LEU HB3 H 1.433 0.000 . 238 368 40 LEU HG H 1.924 0.003 . 239 368 40 LEU HD1 H 1.160 0.001 . 240 368 40 LEU HD2 H 0.986 0.002 . 241 368 40 LEU C C 177.767 0.018 . 242 368 40 LEU CA C 56.269 0.059 . 243 368 40 LEU CB C 43.161 0.082 . 244 368 40 LEU CG C 26.651 0.039 . 245 368 40 LEU CD1 C 25.929 0.076 . 246 368 40 LEU CD2 C 24.334 0.113 . 247 368 40 LEU N N 122.339 0.001 . 248 369 41 ASP H H 9.504 0.005 . 249 369 41 ASP HA H 4.930 0.010 . 250 369 41 ASP HB2 H 2.557 0.000 . 251 369 41 ASP HB3 H 3.111 0.003 . 252 369 41 ASP C C 175.649 0.010 . 253 369 41 ASP CA C 52.278 0.068 . 254 369 41 ASP CB C 40.972 0.012 . 255 369 41 ASP N N 126.114 0.000 . 256 370 42 VAL H H 8.429 0.002 . 257 370 42 VAL HA H 3.590 0.011 . 258 370 42 VAL HB H 2.223 0.004 . 259 370 42 VAL HG1 H 1.196 0.008 . 260 370 42 VAL HG2 H 1.221 0.009 . 261 370 42 VAL C C 177.920 0.002 . 262 370 42 VAL CA C 66.711 0.069 . 263 370 42 VAL CB C 32.180 0.063 . 264 370 42 VAL CG1 C 21.764 0.142 . 265 370 42 VAL CG2 C 21.767 0.173 . 266 370 42 VAL N N 122.092 0.005 . 267 371 43 ASN H H 8.671 0.005 . 268 371 43 ASN HA H 4.490 0.011 . 269 371 43 ASN HB2 H 2.913 0.003 . 270 371 43 ASN HB3 H 2.913 0.003 . 271 371 43 ASN HD21 H 6.981 0.000 . 272 371 43 ASN HD22 H 7.812 0.003 . 273 371 43 ASN C C 177.745 0.015 . 274 371 43 ASN CA C 56.801 0.054 . 275 371 43 ASN CB C 37.666 0.010 . 276 371 43 ASN N N 117.831 0.057 . 277 371 43 ASN ND2 N 113.061 0.004 . 278 372 44 ARG H H 7.642 0.003 . 279 372 44 ARG HA H 4.151 0.000 . 280 372 44 ARG C C 178.532 0.029 . 281 372 44 ARG CA C 58.823 0.012 . 282 372 44 ARG CB C 30.947 0.000 . 283 372 44 ARG N N 121.692 0.010 . 284 373 45 CYS H H 7.781 0.002 . 285 373 45 CYS HA H 3.945 0.000 . 286 373 45 CYS C C 176.908 0.047 . 287 373 45 CYS CA C 63.398 0.055 . 288 373 45 CYS CB C 27.025 0.000 . 289 373 45 CYS N N 120.342 0.003 . 290 374 46 ILE H H 8.492 0.002 . 291 374 46 ILE HA H 3.408 0.006 . 292 374 46 ILE HB H 1.999 0.000 . 293 374 46 ILE HG2 H 0.921 0.001 . 294 374 46 ILE HD1 H 0.962 0.000 . 295 374 46 ILE C C 176.938 0.006 . 296 374 46 ILE CA C 67.055 0.129 . 297 374 46 ILE CB C 38.041 0.054 . 298 374 46 ILE CG2 C 17.714 0.074 . 299 374 46 ILE CD1 C 14.412 0.000 . 300 374 46 ILE N N 119.478 0.000 . 301 375 47 GLU H H 7.953 0.001 . 302 375 47 GLU HA H 4.121 0.000 . 303 375 47 GLU C C 179.817 0.007 . 304 375 47 GLU CA C 60.057 0.015 . 305 375 47 GLU CB C 29.460 0.061 . 306 375 47 GLU N N 117.825 0.000 . 307 376 48 ALA H H 7.583 0.007 . 308 376 48 ALA HA H 4.448 0.003 . 309 376 48 ALA HB H 1.645 0.003 . 310 376 48 ALA C C 179.538 0.001 . 311 376 48 ALA CA C 55.382 0.002 . 312 376 48 ALA CB C 18.539 0.093 . 313 376 48 ALA N N 123.026 0.008 . 314 377 49 LEU H H 8.533 0.005 . 315 377 49 LEU HA H 3.962 0.010 . 316 377 49 LEU HB2 H 1.283 0.000 . 317 377 49 LEU HB3 H 2.115 0.000 . 318 377 49 LEU HG H 2.114 0.002 . 319 377 49 LEU HD1 H 0.728 0.001 . 320 377 49 LEU HD2 H 0.947 0.003 . 321 377 49 LEU C C 179.916 0.001 . 322 377 49 LEU CA C 57.982 0.047 . 323 377 49 LEU CB C 41.364 0.078 . 324 377 49 LEU CG C 26.559 0.000 . 325 377 49 LEU CD1 C 23.202 0.028 . 326 377 49 LEU CD2 C 28.312 0.000 . 327 377 49 LEU N N 118.311 0.076 . 328 378 50 ASP H H 9.021 0.009 . 329 378 50 ASP HA H 4.506 0.006 . 330 378 50 ASP HB2 H 2.805 0.000 . 331 378 50 ASP HB3 H 2.604 0.003 . 332 378 50 ASP C C 179.525 0.004 . 333 378 50 ASP CA C 57.359 0.126 . 334 378 50 ASP CB C 39.325 0.037 . 335 378 50 ASP N N 121.597 0.013 . 336 379 51 GLU H H 8.182 0.004 . 337 379 51 GLU HA H 4.021 0.000 . 338 379 51 GLU C C 180.514 0.001 . 339 379 51 GLU CA C 59.864 0.043 . 340 379 51 GLU CB C 28.696 0.040 . 341 379 51 GLU N N 123.555 0.025 . 342 380 52 LEU H H 8.574 0.002 . 343 380 52 LEU HA H 4.054 0.003 . 344 380 52 LEU HB2 H 1.782 0.000 . 345 380 52 LEU HB3 H 2.312 0.002 . 346 380 52 LEU HG H 1.074 0.000 . 347 380 52 LEU HD1 H 1.091 0.004 . 348 380 52 LEU HD2 H 1.074 0.000 . 349 380 52 LEU C C 178.766 0.003 . 350 380 52 LEU CA C 58.136 0.018 . 351 380 52 LEU CB C 41.026 0.008 . 352 380 52 LEU CG C 23.274 0.000 . 353 380 52 LEU CD1 C 26.717 0.000 . 354 380 52 LEU CD2 C 23.552 0.000 . 355 380 52 LEU N N 121.448 0.002 . 356 381 53 ALA H H 8.421 0.004 . 357 381 53 ALA HA H 4.054 0.009 . 358 381 53 ALA HB H 1.630 0.009 . 359 381 53 ALA C C 177.825 0.004 . 360 381 53 ALA CA C 54.471 0.027 . 361 381 53 ALA CB C 18.818 0.056 . 362 381 53 ALA N N 119.033 0.023 . 363 382 54 SER H H 7.601 0.001 . 364 382 54 SER HA H 4.258 0.209 . 365 382 54 SER C C 174.217 0.000 . 366 382 54 SER CA C 59.429 0.021 . 367 382 54 SER CB C 64.529 0.090 . 368 382 54 SER N N 112.152 0.038 . 369 383 55 LEU H H 7.338 0.006 . 370 383 55 LEU HA H 4.433 0.004 . 371 383 55 LEU HB2 H 1.905 0.000 . 372 383 55 LEU HB3 H 1.331 0.000 . 373 383 55 LEU HG H 2.095 0.000 . 374 383 55 LEU HD1 H 0.815 0.003 . 375 383 55 LEU HD2 H 0.800 0.000 . 376 383 55 LEU C C 177.035 0.011 . 377 383 55 LEU CA C 54.627 0.046 . 378 383 55 LEU CB C 43.270 0.037 . 379 383 55 LEU CG C 25.757 0.000 . 380 383 55 LEU CD1 C 26.002 0.056 . 381 383 55 LEU CD2 C 22.583 0.000 . 382 383 55 LEU N N 122.278 0.043 . 383 384 56 GLN H H 8.684 0.002 . 384 384 56 GLN HA H 4.473 0.000 . 385 384 56 GLN C C 174.444 0.009 . 386 384 56 GLN CA C 54.996 0.000 . 387 384 56 GLN CB C 27.502 0.001 . 388 384 56 GLN N N 123.864 0.000 . 389 385 57 VAL H H 7.866 0.003 . 390 385 57 VAL HA H 4.493 0.007 . 391 385 57 VAL HB H 2.022 0.002 . 392 385 57 VAL HG1 H 0.990 0.009 . 393 385 57 VAL HG2 H 1.049 0.002 . 394 385 57 VAL C C 176.111 0.004 . 395 385 57 VAL CA C 61.559 0.057 . 396 385 57 VAL CB C 33.907 0.051 . 397 385 57 VAL CG1 C 22.045 0.104 . 398 385 57 VAL CG2 C 22.122 0.002 . 399 385 57 VAL N N 123.751 0.043 . 400 386 58 THR H H 8.576 0.004 . 401 386 58 THR HA H 4.605 0.010 . 402 386 58 THR HB H 4.765 0.010 . 403 386 58 THR HG2 H 1.319 0.008 . 404 386 58 THR C C 175.678 0.014 . 405 386 58 THR CA C 60.317 0.026 . 406 386 58 THR CB C 71.617 0.081 . 407 386 58 THR CG2 C 21.651 0.094 . 408 386 58 THR N N 116.701 0.000 . 409 387 59 MET H H 9.087 0.003 . 410 387 59 MET HA H 3.960 0.000 . 411 387 59 MET HE H 1.905 0.000 . 412 387 59 MET C C 177.703 0.006 . 413 387 59 MET CA C 59.522 0.110 . 414 387 59 MET CB C 32.392 0.000 . 415 387 59 MET CE C 17.598 0.000 . 416 387 59 MET N N 121.434 0.008 . 417 388 60 GLN H H 8.400 0.003 . 418 388 60 GLN HA H 4.011 0.013 . 419 388 60 GLN HB2 H 2.127 0.000 . 420 388 60 GLN HB3 H 2.036 0.000 . 421 388 60 GLN HG2 H 2.541 0.000 . 422 388 60 GLN HG3 H 2.486 0.000 . 423 388 60 GLN C C 179.191 0.004 . 424 388 60 GLN CA C 59.590 0.106 . 425 388 60 GLN CB C 27.939 0.093 . 426 388 60 GLN N N 116.699 0.000 . 427 389 61 GLN H H 7.590 0.002 . 428 389 61 GLN HA H 4.187 0.014 . 429 389 61 GLN HB2 H 2.511 0.003 . 430 389 61 GLN HB3 H 1.771 0.008 . 431 389 61 GLN HG2 H 2.563 0.006 . 432 389 61 GLN HG3 H 2.466 0.000 . 433 389 61 GLN HE21 H 7.589 0.007 . 434 389 61 GLN HE22 H 6.796 0.007 . 435 389 61 GLN C C 178.745 0.006 . 436 389 61 GLN CA C 58.449 0.018 . 437 389 61 GLN CB C 28.666 0.052 . 438 389 61 GLN CG C 34.006 0.006 . 439 389 61 GLN N N 117.906 0.000 . 440 389 61 GLN NE2 N 109.647 0.014 . 441 390 62 ALA H H 8.661 0.005 . 442 390 62 ALA HA H 3.833 0.009 . 443 390 62 ALA HB H 1.510 0.015 . 444 390 62 ALA C C 178.772 0.001 . 445 390 62 ALA CA C 55.390 0.022 . 446 390 62 ALA CB C 18.672 0.117 . 447 390 62 ALA N N 121.384 0.031 . 448 391 63 GLN H H 7.966 0.004 . 449 391 63 GLN HA H 3.917 0.006 . 450 391 63 GLN HB2 H 2.104 0.007 . 451 391 63 GLN HB3 H 2.210 0.004 . 452 391 63 GLN HG2 H 2.479 0.000 . 453 391 63 GLN HG3 H 2.273 0.007 . 454 391 63 GLN HE21 H 7.136 0.000 . 455 391 63 GLN HE22 H 6.834 0.000 . 456 391 63 GLN C C 177.063 0.001 . 457 391 63 GLN CA C 58.527 0.031 . 458 391 63 GLN CB C 28.598 0.064 . 459 391 63 GLN CG C 34.199 0.014 . 460 391 63 GLN N N 113.290 0.012 . 461 391 63 GLN NE2 N 110.343 0.003 . 462 392 64 LYS H H 7.414 0.002 . 463 392 64 LYS HA H 4.265 0.000 . 464 392 64 LYS C C 176.703 0.010 . 465 392 64 LYS CA C 57.141 0.022 . 466 392 64 LYS CB C 32.800 0.034 . 467 392 64 LYS N N 116.857 0.022 . 468 393 65 HIS H H 7.860 0.001 . 469 393 65 HIS HA H 4.952 0.012 . 470 393 65 HIS HB2 H 2.569 0.004 . 471 393 65 HIS HB3 H 3.361 0.011 . 472 393 65 HIS HD2 H 7.459 0.002 . 473 393 65 HIS HE1 H 7.982 0.000 . 474 393 65 HIS C C 176.014 0.000 . 475 393 65 HIS CA C 55.716 0.028 . 476 393 65 HIS CB C 30.050 0.001 . 477 393 65 HIS N N 119.845 0.021 . 478 394 66 THR H H 7.627 0.010 . 479 394 66 THR HA H 3.805 0.001 . 480 394 66 THR HB H 4.144 0.011 . 481 394 66 THR HG2 H 1.259 0.003 . 482 394 66 THR C C 177.339 0.000 . 483 394 66 THR CA C 65.991 0.066 . 484 394 66 THR CB C 68.361 0.025 . 485 394 66 THR CG2 C 22.404 0.058 . 486 394 66 THR N N 112.464 0.005 . 487 395 67 GLU H H 9.011 0.011 . 488 395 67 GLU HA H 4.139 0.001 . 489 395 67 GLU C C 178.419 0.016 . 490 395 67 GLU CA C 59.835 0.045 . 491 395 67 GLU CB C 28.264 0.049 . 492 395 67 GLU N N 122.455 0.033 . 493 396 68 MET H H 7.770 0.003 . 494 396 68 MET HA H 4.295 0.002 . 495 396 68 MET HB2 H 1.703 0.002 . 496 396 68 MET HB3 H 1.830 0.000 . 497 396 68 MET HG2 H 1.556 0.003 . 498 396 68 MET HG3 H 1.484 0.001 . 499 396 68 MET HE H 1.799 0.000 . 500 396 68 MET C C 177.334 0.001 . 501 396 68 MET CA C 58.104 0.019 . 502 396 68 MET CB C 32.535 0.014 . 503 396 68 MET CE C 17.314 0.000 . 504 396 68 MET N N 120.318 0.054 . 505 397 69 ILE H H 7.356 0.009 . 506 397 69 ILE HA H 3.515 0.009 . 507 397 69 ILE HB H 1.975 0.005 . 508 397 69 ILE HG12 H 1.525 0.001 . 509 397 69 ILE HG13 H 0.668 0.000 . 510 397 69 ILE HG2 H 0.877 0.007 . 511 397 69 ILE HD1 H 0.627 0.005 . 512 397 69 ILE C C 177.510 0.005 . 513 397 69 ILE CA C 65.562 0.053 . 514 397 69 ILE CB C 36.773 0.043 . 515 397 69 ILE CG1 C 28.927 0.005 . 516 397 69 ILE CG2 C 18.582 0.071 . 517 397 69 ILE CD1 C 13.206 0.048 . 518 397 69 ILE N N 119.461 0.000 . 519 398 70 THR H H 7.951 0.009 . 520 398 70 THR HA H 3.899 0.001 . 521 398 70 THR HB H 4.415 0.001 . 522 398 70 THR HG2 H 1.298 0.000 . 523 398 70 THR CA C 66.990 0.060 . 524 398 70 THR CB C 68.332 0.030 . 525 398 70 THR CG2 C 22.371 0.055 . 526 398 70 THR N N 117.140 0.000 . 527 399 71 THR H H 8.113 0.002 . 528 399 71 THR HA H 3.883 0.002 . 529 399 71 THR HB H 4.502 0.003 . 530 399 71 THR HG2 H 1.290 0.009 . 531 399 71 THR CA C 67.299 0.159 . 532 399 71 THR CB C 66.882 0.000 . 533 399 71 THR CG2 C 24.124 0.053 . 534 399 71 THR N N 121.758 0.001 . 535 400 72 LEU HA H 3.938 0.019 . 536 400 72 LEU HB2 H 1.493 0.008 . 537 400 72 LEU HB3 H 2.349 0.004 . 538 400 72 LEU HG H 2.018 0.001 . 539 400 72 LEU HD1 H 0.953 0.007 . 540 400 72 LEU HD2 H 0.850 0.001 . 541 400 72 LEU C C 177.118 0.000 . 542 400 72 LEU CA C 57.990 0.000 . 543 400 72 LEU CB C 42.226 0.202 . 544 400 72 LEU CG C 26.366 0.000 . 545 400 72 LEU CD1 C 26.352 0.185 . 546 400 72 LEU CD2 C 22.669 0.056 . 547 401 73 LYS H H 8.119 0.006 . 548 401 73 LYS HA H 2.945 0.007 . 549 401 73 LYS HB2 H 2.085 0.001 . 550 401 73 LYS HB3 H 1.742 0.001 . 551 401 73 LYS HG2 H 1.107 0.000 . 552 401 73 LYS HG3 H 0.627 0.000 . 553 401 73 LYS C C 179.921 0.005 . 554 401 73 LYS CA C 59.270 0.076 . 555 401 73 LYS CB C 33.244 0.115 . 556 401 73 LYS CG C 25.346 0.000 . 557 401 73 LYS N N 116.354 0.022 . 558 402 74 LYS H H 7.663 0.003 . 559 402 74 LYS HA H 3.885 0.002 . 560 402 74 LYS HB2 H 1.703 0.003 . 561 402 74 LYS HB3 H 1.141 0.002 . 562 402 74 LYS HG2 H 1.141 0.000 . 563 402 74 LYS HG3 H 1.413 0.002 . 564 402 74 LYS HD2 H 1.591 0.003 . 565 402 74 LYS HD3 H 1.591 0.003 . 566 402 74 LYS HE2 H 2.901 0.000 . 567 402 74 LYS HE3 H 2.964 0.000 . 568 402 74 LYS C C 179.158 0.003 . 569 402 74 LYS CA C 58.936 0.157 . 570 402 74 LYS CB C 32.705 0.004 . 571 402 74 LYS CG C 25.021 0.022 . 572 402 74 LYS CD C 29.755 0.000 . 573 402 74 LYS CE C 42.006 0.000 . 574 402 74 LYS N N 117.763 0.014 . 575 403 75 ILE H H 7.610 0.003 . 576 403 75 ILE HA H 3.796 0.012 . 577 403 75 ILE HB H 1.972 0.007 . 578 403 75 ILE HG12 H 1.596 0.000 . 579 403 75 ILE HG13 H 1.596 0.000 . 580 403 75 ILE HG2 H 0.769 0.007 . 581 403 75 ILE HD1 H 0.751 0.003 . 582 403 75 ILE C C 175.765 0.003 . 583 403 75 ILE CA C 64.234 0.050 . 584 403 75 ILE CB C 36.875 0.047 . 585 403 75 ILE CG1 C 25.421 0.000 . 586 403 75 ILE CG2 C 17.810 0.030 . 587 403 75 ILE CD1 C 14.928 0.061 . 588 403 75 ILE N N 111.366 0.026 . 589 404 76 ARG H H 7.084 0.003 . 590 404 76 ARG HA H 4.261 0.000 . 591 404 76 ARG C C 176.922 0.006 . 592 404 76 ARG CA C 58.874 0.004 . 593 404 76 ARG CB C 30.980 0.056 . 594 404 76 ARG N N 119.481 0.033 . 595 405 77 ARG H H 7.226 0.003 . 596 405 77 ARG HA H 4.594 0.008 . 597 405 77 ARG HB2 H 2.431 0.003 . 598 405 77 ARG HB3 H 1.833 0.001 . 599 405 77 ARG HG2 H 1.723 0.001 . 600 405 77 ARG HG3 H 1.557 0.002 . 601 405 77 ARG HD2 H 3.206 0.001 . 602 405 77 ARG HD3 H 3.206 0.001 . 603 405 77 ARG C C 176.624 0.009 . 604 405 77 ARG CA C 53.826 0.083 . 605 405 77 ARG CB C 29.137 0.117 . 606 405 77 ARG CG C 27.337 0.064 . 607 405 77 ARG CD C 42.838 0.000 . 608 405 77 ARG N N 111.827 0.007 . 609 406 78 PHE H H 7.795 0.004 . 610 406 78 PHE HA H 5.407 0.022 . 611 406 78 PHE HB2 H 3.073 0.016 . 612 406 78 PHE HB3 H 3.569 0.023 . 613 406 78 PHE HD1 H 7.431 0.013 . 614 406 78 PHE HD2 H 7.431 0.013 . 615 406 78 PHE HE1 H 7.155 0.014 . 616 406 78 PHE HE2 H 7.155 0.014 . 617 406 78 PHE HZ H 7.214 0.001 . 618 406 78 PHE C C 172.968 0.008 . 619 406 78 PHE CA C 56.652 0.026 . 620 406 78 PHE CB C 38.653 0.054 . 621 406 78 PHE N N 123.479 0.018 . 622 407 79 LYS H H 7.739 0.004 . 623 407 79 LYS HA H 4.266 0.001 . 624 407 79 LYS C C 176.503 0.003 . 625 407 79 LYS CA C 58.239 0.013 . 626 407 79 LYS CB C 32.526 0.037 . 627 407 79 LYS N N 125.468 0.006 . 628 408 80 VAL H H 6.338 0.002 . 629 408 80 VAL HA H 3.613 0.007 . 630 408 80 VAL HB H 0.830 0.000 . 631 408 80 VAL HG1 H 0.603 0.008 . 632 408 80 VAL HG2 H 0.711 0.005 . 633 408 80 VAL C C 175.614 0.003 . 634 408 80 VAL CA C 63.600 0.044 . 635 408 80 VAL CB C 32.031 0.040 . 636 408 80 VAL CG1 C 21.881 0.057 . 637 408 80 VAL CG2 C 21.022 0.000 . 638 408 80 VAL N N 114.737 0.029 . 639 409 81 SER H H 7.340 0.001 . 640 409 81 SER HA H 4.930 0.000 . 641 409 81 SER C C 173.485 0.000 . 642 409 81 SER CA C 55.901 0.000 . 643 409 81 SER CB C 64.383 0.000 . 644 409 81 SER N N 111.249 0.008 . 645 410 82 GLN C C 177.828 0.000 . 646 410 82 GLN CA C 59.113 0.000 . 647 410 82 GLN CB C 28.273 0.000 . 648 411 83 VAL H H 7.812 0.010 . 649 411 83 VAL HA H 3.966 0.002 . 650 411 83 VAL HB H 1.883 0.003 . 651 411 83 VAL HG1 H 1.042 0.002 . 652 411 83 VAL HG2 H 1.143 0.001 . 653 411 83 VAL C C 178.336 0.000 . 654 411 83 VAL CA C 66.150 0.084 . 655 411 83 VAL CB C 32.114 0.078 . 656 411 83 VAL CG1 C 21.746 0.070 . 657 411 83 VAL CG2 C 22.255 0.056 . 658 411 83 VAL N N 117.831 0.031 . 659 412 84 ILE H H 7.854 0.002 . 660 412 84 ILE HA H 3.581 0.015 . 661 412 84 ILE HB H 2.261 0.004 . 662 412 84 ILE HG12 H 1.060 0.003 . 663 412 84 ILE HG13 H 1.981 0.000 . 664 412 84 ILE HG2 H 1.077 0.005 . 665 412 84 ILE HD1 H 1.353 0.004 . 666 412 84 ILE C C 179.527 0.000 . 667 412 84 ILE CA C 66.277 0.056 . 668 412 84 ILE CB C 37.798 0.061 . 669 412 84 ILE CG1 C 31.119 0.000 . 670 412 84 ILE CG2 C 17.204 0.035 . 671 412 84 ILE CD1 C 14.778 0.047 . 672 412 84 ILE N N 120.462 0.004 . 673 413 85 MET H H 8.425 0.003 . 674 413 85 MET HA H 4.091 0.000 . 675 413 85 MET C C 178.957 0.005 . 676 413 85 MET CA C 61.451 0.039 . 677 413 85 MET CB C 33.977 0.000 . 678 413 85 MET N N 121.584 0.009 . 679 414 86 GLU H H 8.701 0.003 . 680 414 86 GLU HA H 4.131 0.000 . 681 414 86 GLU C C 180.012 0.010 . 682 414 86 GLU CA C 60.197 0.040 . 683 414 86 GLU CB C 29.923 0.000 . 684 414 86 GLU N N 121.421 0.000 . 685 415 87 LYS H H 8.862 0.003 . 686 415 87 LYS HA H 4.219 0.000 . 687 415 87 LYS C C 179.829 0.027 . 688 415 87 LYS CA C 60.526 0.008 . 689 415 87 LYS CB C 34.381 0.027 . 690 415 87 LYS N N 120.040 0.024 . 691 416 88 SER H H 8.805 0.004 . 692 416 88 SER HA H 4.308 0.000 . 693 416 88 SER C C 176.741 0.000 . 694 416 88 SER CA C 62.948 0.067 . 695 416 88 SER N N 114.201 0.043 . 696 417 89 THR H H 8.058 0.001 . 697 417 89 THR HA H 3.832 0.005 . 698 417 89 THR HB H 4.522 0.004 . 699 417 89 THR HG2 H 1.389 0.000 . 700 417 89 THR C C 175.957 0.434 . 701 417 89 THR CA C 68.777 0.039 . 702 417 89 THR CB C 68.557 0.000 . 703 417 89 THR CG2 C 21.241 0.074 . 704 417 89 THR N N 121.193 0.000 . 705 418 90 MET H H 7.901 0.001 . 706 418 90 MET HA H 4.243 0.001 . 707 418 90 MET HB2 H 2.346 0.000 . 708 418 90 MET HB3 H 2.346 0.000 . 709 418 90 MET HG2 H 2.656 0.000 . 710 418 90 MET HG3 H 2.878 0.000 . 711 418 90 MET HE H 2.186 0.000 . 712 418 90 MET C C 179.683 0.007 . 713 418 90 MET CA C 59.411 0.116 . 714 418 90 MET CB C 32.006 0.000 . 715 418 90 MET CG C 32.074 0.007 . 716 418 90 MET CE C 17.257 0.000 . 717 418 90 MET N N 120.677 0.014 . 718 419 91 LEU H H 8.106 0.003 . 719 419 91 LEU HA H 4.031 0.003 . 720 419 91 LEU HB2 H 1.423 0.000 . 721 419 91 LEU HB3 H 1.423 0.000 . 722 419 91 LEU HD1 H 1.065 0.011 . 723 419 91 LEU HD2 H 0.882 0.003 . 724 419 91 LEU C C 177.674 0.000 . 725 419 91 LEU CA C 58.036 0.032 . 726 419 91 LEU CB C 43.934 0.054 . 727 419 91 LEU CD1 C 26.910 0.091 . 728 419 91 LEU CD2 C 23.335 0.063 . 729 419 91 LEU N N 120.605 0.023 . 730 420 92 TYR H H 9.228 0.003 . 731 420 92 TYR HA H 4.149 0.007 . 732 420 92 TYR HB2 H 3.070 0.018 . 733 420 92 TYR HB3 H 3.148 0.000 . 734 420 92 TYR HD1 H 7.192 0.019 . 735 420 92 TYR HD2 H 7.192 0.019 . 736 420 92 TYR HE1 H 6.801 0.005 . 737 420 92 TYR HE2 H 6.801 0.005 . 738 420 92 TYR C C 176.674 0.016 . 739 420 92 TYR CA C 63.150 0.039 . 740 420 92 TYR CB C 38.840 0.062 . 741 420 92 TYR N N 120.620 0.000 . 742 421 93 ASN H H 8.451 0.002 . 743 421 93 ASN HA H 4.264 0.001 . 744 421 93 ASN HB2 H 2.771 0.002 . 745 421 93 ASN HB3 H 2.997 0.002 . 746 421 93 ASN C C 177.363 0.006 . 747 421 93 ASN CA C 55.931 0.110 . 748 421 93 ASN CB C 37.643 0.014 . 749 421 93 ASN N N 116.276 0.024 . 750 422 94 LYS H H 7.915 0.006 . 751 422 94 LYS HA H 4.002 0.001 . 752 422 94 LYS HB2 H 1.881 0.003 . 753 422 94 LYS HB3 H 1.881 0.003 . 754 422 94 LYS HG2 H 1.441 0.000 . 755 422 94 LYS HG3 H 0.981 0.003 . 756 422 94 LYS HD2 H 1.572 0.000 . 757 422 94 LYS HD3 H 1.415 0.001 . 758 422 94 LYS HE2 H 2.809 0.000 . 759 422 94 LYS HE3 H 2.809 0.000 . 760 422 94 LYS C C 179.543 0.017 . 761 422 94 LYS CA C 59.778 0.128 . 762 422 94 LYS CB C 32.248 0.016 . 763 422 94 LYS CG C 24.863 0.000 . 764 422 94 LYS CD C 29.790 0.015 . 765 422 94 LYS N N 121.690 0.000 . 766 423 95 PHE H H 8.082 0.011 . 767 423 95 PHE HA H 4.463 0.017 . 768 423 95 PHE HB2 H 3.091 0.043 . 769 423 95 PHE HB3 H 3.155 0.000 . 770 423 95 PHE HD1 H 7.402 0.009 . 771 423 95 PHE HD2 H 7.402 0.009 . 772 423 95 PHE HE1 H 7.114 0.000 . 773 423 95 PHE HE2 H 7.114 0.000 . 774 423 95 PHE C C 177.294 0.019 . 775 423 95 PHE CA C 61.450 0.041 . 776 423 95 PHE CB C 38.875 0.085 . 777 423 95 PHE N N 117.873 0.035 . 778 424 96 LYS H H 8.745 0.002 . 779 424 96 LYS C C 178.448 0.015 . 780 424 96 LYS CA C 59.877 0.056 . 781 424 96 LYS CB C 31.866 0.071 . 782 424 96 LYS N N 120.873 0.027 . 783 425 97 ASN H H 8.039 0.004 . 784 425 97 ASN HA H 4.461 0.003 . 785 425 97 ASN HB2 H 2.809 0.002 . 786 425 97 ASN HB3 H 2.809 0.002 . 787 425 97 ASN C C 177.171 0.023 . 788 425 97 ASN CA C 55.765 0.072 . 789 425 97 ASN CB C 38.352 0.008 . 790 425 97 ASN N N 115.617 0.022 . 791 426 98 MET H H 7.705 0.007 . 792 426 98 MET HA H 4.115 0.007 . 793 426 98 MET HB2 H 2.018 0.002 . 794 426 98 MET HB3 H 2.218 0.000 . 795 426 98 MET HG2 H 2.688 0.000 . 796 426 98 MET HG3 H 2.449 0.002 . 797 426 98 MET HE H 1.936 0.008 . 798 426 98 MET C C 177.168 0.000 . 799 426 98 MET CA C 58.640 0.058 . 800 426 98 MET CB C 33.358 0.041 . 801 426 98 MET CE C 17.039 0.000 . 802 426 98 MET N N 118.269 0.011 . 803 427 99 PHE H H 7.702 0.005 . 804 427 99 PHE HA H 4.467 0.006 . 805 427 99 PHE HB2 H 2.964 0.006 . 806 427 99 PHE HB3 H 3.153 0.010 . 807 427 99 PHE HD1 H 7.422 0.031 . 808 427 99 PHE HD2 H 7.422 0.031 . 809 427 99 PHE HE1 H 7.061 0.014 . 810 427 99 PHE HE2 H 7.061 0.014 . 811 427 99 PHE HZ H 7.178 0.001 . 812 427 99 PHE C C 176.312 0.005 . 813 427 99 PHE CA C 59.251 0.060 . 814 427 99 PHE CB C 39.741 0.078 . 815 427 99 PHE N N 116.251 0.010 . 816 428 100 LEU H H 7.870 0.003 . 817 428 100 LEU HA H 4.269 0.009 . 818 428 100 LEU HB2 H 1.746 0.000 . 819 428 100 LEU HB3 H 1.589 0.000 . 820 428 100 LEU HG H 1.659 0.000 . 821 428 100 LEU HD1 H 0.815 0.002 . 822 428 100 LEU HD2 H 0.850 0.003 . 823 428 100 LEU C C 177.754 0.015 . 824 428 100 LEU CA C 56.164 0.041 . 825 428 100 LEU CB C 42.086 0.025 . 826 428 100 LEU CG C 26.706 0.000 . 827 428 100 LEU CD1 C 23.461 0.098 . 828 428 100 LEU CD2 C 25.322 0.008 . 829 428 100 LEU N N 120.060 0.010 . 830 429 101 VAL H H 7.851 0.003 . 831 429 101 VAL HA H 4.092 0.004 . 832 429 101 VAL HB H 2.130 0.005 . 833 429 101 VAL HG1 H 0.969 0.000 . 834 429 101 VAL HG2 H 0.969 0.000 . 835 429 101 VAL C C 177.075 0.007 . 836 429 101 VAL CA C 63.121 0.065 . 837 429 101 VAL CB C 32.575 0.040 . 838 429 101 VAL N N 118.293 0.020 . 839 430 102 GLY H H 8.210 0.002 . 840 430 102 GLY C C 174.179 0.010 . 841 430 102 GLY CA C 45.498 0.001 . 842 430 102 GLY N N 110.817 0.027 . 843 431 103 GLU H H 8.284 0.001 . 844 431 103 GLU HA H 4.334 0.000 . 845 431 103 GLU C C 177.109 0.005 . 846 431 103 GLU CA C 56.758 0.046 . 847 431 103 GLU CB C 30.519 0.016 . 848 431 103 GLU N N 120.414 0.028 . 849 432 104 GLY H H 8.437 0.001 . 850 432 104 GLY C C 174.041 0.002 . 851 432 104 GLY CA C 45.493 0.019 . 852 432 104 GLY N N 109.585 0.006 . 853 433 105 ASP H H 8.261 0.001 . 854 433 105 ASP HA H 4.660 0.000 . 855 433 105 ASP C C 176.521 0.001 . 856 433 105 ASP CA C 54.594 0.033 . 857 433 105 ASP CB C 41.431 0.012 . 858 433 105 ASP N N 120.505 0.034 . 859 434 106 SER H H 8.276 0.000 . 860 434 106 SER C C 174.584 0.004 . 861 434 106 SER CA C 58.750 0.011 . 862 434 106 SER CB C 63.939 0.013 . 863 434 106 SER N N 115.836 0.018 . 864 435 107 VAL H H 8.118 0.002 . 865 435 107 VAL HA H 4.141 0.000 . 866 435 107 VAL HB H 2.109 0.000 . 867 435 107 VAL C C 176.334 0.013 . 868 435 107 VAL CA C 62.813 0.044 . 869 435 107 VAL CB C 32.570 0.021 . 870 435 107 VAL N N 121.572 0.010 . 871 436 108 ILE H H 8.207 0.002 . 872 436 108 ILE HA H 4.243 0.007 . 873 436 108 ILE HB H 1.909 0.012 . 874 436 108 ILE HG12 H 1.228 0.011 . 875 436 108 ILE HG13 H 1.510 0.007 . 876 436 108 ILE HG2 H 0.926 0.011 . 877 436 108 ILE HD1 H 0.885 0.001 . 878 436 108 ILE C C 176.484 0.018 . 879 436 108 ILE CA C 61.374 0.030 . 880 436 108 ILE CB C 38.507 0.017 . 881 436 108 ILE CG1 C 27.447 0.047 . 882 436 108 ILE CG2 C 17.676 0.057 . 883 436 108 ILE CD1 C 12.840 0.025 . 884 436 108 ILE N N 123.955 0.031 . 885 437 109 THR H H 8.166 0.012 . 886 437 109 THR HA H 4.296 0.054 . 887 437 109 THR HB H 4.218 0.003 . 888 437 109 THR HG2 H 1.228 0.009 . 889 437 109 THR C C 174.413 0.005 . 890 437 109 THR CA C 62.217 0.042 . 891 437 109 THR CB C 69.757 0.051 . 892 437 109 THR CG2 C 21.792 0.049 . 893 437 109 THR N N 118.148 0.033 . 894 438 110 GLN H H 8.302 0.002 . 895 438 110 GLN HA H 4.381 0.000 . 896 438 110 GLN C C 175.683 0.000 . 897 438 110 GLN CA C 55.999 0.044 . 898 438 110 GLN CB C 29.698 0.022 . 899 438 110 GLN N N 122.953 0.017 . 900 439 111 VAL H H 8.212 0.002 . 901 439 111 VAL HA H 4.088 0.000 . 902 439 111 VAL C C 175.947 0.002 . 903 439 111 VAL CA C 62.652 0.003 . 904 439 111 VAL CB C 32.664 0.033 . 905 439 111 VAL N N 121.816 0.019 . 906 440 112 LEU H H 8.330 0.001 . 907 440 112 LEU HA H 4.431 0.004 . 908 440 112 LEU HB2 H 1.623 0.000 . 909 440 112 LEU HB3 H 1.690 0.000 . 910 440 112 LEU HG H 1.651 0.000 . 911 440 112 LEU HD1 H 0.898 0.005 . 912 440 112 LEU HD2 H 0.954 0.000 . 913 440 112 LEU C C 176.823 0.003 . 914 440 112 LEU CA C 55.082 0.020 . 915 440 112 LEU CB C 42.596 0.054 . 916 440 112 LEU CG C 26.907 0.000 . 917 440 112 LEU CD1 C 23.499 0.112 . 918 440 112 LEU CD2 C 24.928 0.148 . 919 440 112 LEU N N 125.709 0.014 . 920 441 113 ASN H H 8.388 0.001 . 921 441 113 ASN C C 173.964 0.003 . 922 441 113 ASN CA C 53.416 0.009 . 923 441 113 ASN CB C 39.051 0.000 . 924 441 113 ASN N N 120.030 0.027 . 925 442 114 LYS H H 7.855 0.002 . 926 442 114 LYS C C 181.151 0.000 . 927 442 114 LYS CA C 57.930 0.000 . 928 442 114 LYS CB C 33.823 0.000 . 929 442 114 LYS N N 126.465 0.003 . stop_ save_