data_17741 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Q436 ; _BMRB_accession_number 17741 _BMRB_flat_file_name bmr17741.str _Entry_type original _Submission_date 2011-06-28 _Accession_date 2011-06-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'ETV6 Q436 sequence GSHM-R335-Q436' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Coyne Harold J. III 2 Green Sean M. . 3 Graves Barbara J. . 4 McIntosh Lawrence P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 686 "13C chemical shifts" 497 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-20 update BMRB 'update entry citation' 2012-05-21 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17742 'ETS Domain within ETV6' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Autoinhibition of ETV6 (TEL) DNA Binding: Appended Helices Sterically Block the ETS Domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22584210 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Coyne 'H. Jerome' . 3rd 2 De Soumya . . 3 Okon Mark . . 4 Green Sean M. . 5 Bhachech Niraja . . 6 Graves Barbara J. . 7 McIntosh Lawrence P. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 421 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 67 _Page_last 84 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ETV6 Q436' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ETV6 Q436' $ETV6_Q436 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_ETV6_Q436 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 13061.089 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; GSHMRLLWDYVYQLLSDSRY ENFIRWEDKESKIFRIVDPN GLARLWGNHKNRTNMTYEKM SRALRHYYKLNIIRKEPGQR LLFRFMKTPDEIMSGRTDRL EHLESQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 331 GLY 2 332 SER 3 333 HIS 4 334 MET 5 335 ARG 6 336 LEU 7 337 LEU 8 338 TRP 9 339 ASP 10 340 TYR 11 341 VAL 12 342 TYR 13 343 GLN 14 344 LEU 15 345 LEU 16 346 SER 17 347 ASP 18 348 SER 19 349 ARG 20 350 TYR 21 351 GLU 22 352 ASN 23 353 PHE 24 354 ILE 25 355 ARG 26 356 TRP 27 357 GLU 28 358 ASP 29 359 LYS 30 360 GLU 31 361 SER 32 362 LYS 33 363 ILE 34 364 PHE 35 365 ARG 36 366 ILE 37 367 VAL 38 368 ASP 39 369 PRO 40 370 ASN 41 371 GLY 42 372 LEU 43 373 ALA 44 374 ARG 45 375 LEU 46 376 TRP 47 377 GLY 48 378 ASN 49 379 HIS 50 380 LYS 51 381 ASN 52 382 ARG 53 383 THR 54 384 ASN 55 385 MET 56 386 THR 57 387 TYR 58 388 GLU 59 389 LYS 60 390 MET 61 391 SER 62 392 ARG 63 393 ALA 64 394 LEU 65 395 ARG 66 396 HIS 67 397 TYR 68 398 TYR 69 399 LYS 70 400 LEU 71 401 ASN 72 402 ILE 73 403 ILE 74 404 ARG 75 405 LYS 76 406 GLU 77 407 PRO 78 408 GLY 79 409 GLN 80 410 ARG 81 411 LEU 82 412 LEU 83 413 PHE 84 414 ARG 85 415 PHE 86 416 MET 87 417 LYS 88 418 THR 89 419 PRO 90 420 ASP 91 421 GLU 92 422 ILE 93 423 MET 94 424 SER 95 425 GLY 96 426 ARG 97 427 THR 98 428 ASP 99 429 ARG 100 430 LEU 101 431 GLU 102 432 HIS 103 433 LEU 104 434 GLU 105 435 SER 106 436 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17742 entity 100.00 128 100.00 100.00 3.82e-71 PDB 2DAO "Solution Structure Of Ets Domain Transcriptional Factor Etv6 Protein" 99.06 118 98.10 98.10 1.24e-68 PDB 2LF7 "Intramolecular Regulation Of The Ets Domain Within Etv6 Sequence R335 To Q436" 100.00 106 100.00 100.00 2.51e-71 PDB 2LF8 "Intramolecular Regulation Of The Ets Domain Within Etv6 Sequence R335 To R458" 100.00 128 100.00 100.00 3.82e-71 DBJ BAC28991 "unnamed protein product [Mus musculus]" 97.17 484 99.03 99.03 2.00e-65 DBJ BAC37386 "unnamed protein product [Mus musculus]" 97.17 442 99.03 99.03 2.73e-65 DBJ BAE32681 "unnamed protein product [Mus musculus]" 97.17 442 99.03 99.03 2.79e-65 DBJ BAE33079 "unnamed protein product [Mus musculus]" 97.17 442 99.03 99.03 2.79e-65 DBJ BAE34018 "unnamed protein product [Mus musculus]" 97.17 442 99.03 99.03 3.04e-65 EMBL CAA69220 "TEL protein [Mus musculus]" 97.17 485 99.03 99.03 1.80e-65 GB AAA19786 "t(5;12) translocation breakpoint occurs after nucleotide 487 [Homo sapiens]" 97.17 452 99.03 99.03 6.71e-66 GB AAB17135 "Ets variant gene 6; TEL oncogene, partial [Homo sapiens]" 97.17 115 99.03 99.03 4.12e-68 GB AAC97200 "ets domain protein, partial [Gallus gallus]" 97.17 390 99.03 99.03 3.52e-66 GB AAH43399 "Ets variant 6 [Homo sapiens]" 97.17 452 99.03 99.03 6.71e-66 GB AAH52163 "Etv6 protein [Mus musculus]" 97.17 442 99.03 99.03 2.79e-65 REF NP_001015514 "transcription factor ETV6 [Bos taurus]" 97.17 452 99.03 99.03 9.35e-66 REF NP_001032430 "transcription factor ETV6 [Rattus norvegicus]" 97.17 453 99.03 99.03 7.73e-66 REF NP_001186202 "transcription factor ETV6 [Gallus gallus]" 97.17 451 99.03 99.03 5.41e-66 REF NP_001253009 "transcription factor ETV6 [Macaca mulatta]" 97.17 452 99.03 99.03 6.71e-66 REF NP_001290031 "transcription factor ETV6 isoform 2 [Mus musculus]" 97.17 442 99.03 99.03 2.79e-65 SP P41212 "RecName: Full=Transcription factor ETV6; AltName: Full=ETS translocation variant 6; AltName: Full=ETS-related protein Tel1; Sho" 97.17 452 99.03 99.03 6.71e-66 SP P97360 "RecName: Full=Transcription factor ETV6; AltName: Full=ETS translocation variant 6; AltName: Full=ETS-related protein Tel1; Sho" 97.17 485 99.03 99.03 1.80e-65 SP Q0VC65 "RecName: Full=Transcription factor ETV6" 97.17 452 99.03 99.03 9.35e-66 TPG DAA29357 "TPA: transcription factor ETV6 [Bos taurus]" 97.17 441 99.03 99.03 5.97e-66 stop_ 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 _Details $ETV6_Q436 Mouse 10090 Eukaryota Metazoa Mus musculus 'mouse ETV6' 'ETV6 expressed in E. coli cells. The fragment of ETV6 expressed consist of the sequence R335 to Q436' 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 _Details $ETV6_Q436 'recombinant technology' . Escherichia coli BL21(DE3) pET28b+ 'N-terminal Histidine tag appended to the ETV6 sequence R335 to Q436' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'All NMR structural experiments carried out at pH 5.8' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' $ETV6_Q436 0.6 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 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_INOVA_600_MHz _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details cryoprobe save_ save_Unity_500_MHz _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_dipsi3dn_11 _Saveframe_category NMR_applied_experiment _Experiment_name dipsi3dn _Sample_label $sample_1 save_ save_Cmethyl_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'Cmethyl NOESY' _Sample_label $sample_1 save_ save_Nmethyl_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'Nmethyl NOESY' _Sample_label $sample_1 save_ save_ccctocsynnh_14 _Saveframe_category NMR_applied_experiment _Experiment_name ccctocsynnh _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _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' 0.250 . M pH 5.8 . pH pressure 1 . atm temperature 303 . 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 cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 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 aromatic' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D HN(CO)CA' '3D HNCO' '3D HBHA(CO)NH' dipsi3dn ccctocsynnh '2D 1H-13C HSQC aliphatic' 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 'ETV6 Q436' _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 1 335 5 ARG H H 9.347 0.015 1 2 335 5 ARG HA H 4.411 0.018 1 3 335 5 ARG HB2 H 1.793 0.024 2 4 335 5 ARG HB3 H 1.793 0.024 2 5 335 5 ARG HG2 H 1.653 0.001 2 6 335 5 ARG HG3 H 1.653 0.001 2 7 335 5 ARG HD2 H 2.956 0.001 2 8 335 5 ARG HD3 H 2.956 0.010 2 9 335 5 ARG C C 176.473 0.006 1 10 335 5 ARG CA C 56.571 0.044 1 11 335 5 ARG CB C 31.352 0.091 1 12 335 5 ARG CG C 27.714 0.03 1 13 335 5 ARG CD C 43.501 0.045 1 14 335 5 ARG N N 123.531 0.042 1 15 336 6 LEU H H 8.556 0.006 1 16 336 6 LEU HA H 4.293 0.002 1 17 336 6 LEU HB2 H 1.741 0.015 2 18 336 6 LEU HB3 H 1.621 0.016 2 19 336 6 LEU HG H 1.822 0.013 1 20 336 6 LEU HD1 H 1.144 0.017 2 21 336 6 LEU HD2 H 0.994 0.017 2 22 336 6 LEU C C 178.837 0.017 1 23 336 6 LEU CA C 54.652 0.007 1 24 336 6 LEU CB C 43.365 0.101 1 25 336 6 LEU CG C 27.751 0.139 1 26 336 6 LEU CD1 C 26.214 0.07 2 27 336 6 LEU CD2 C 23.179 0.086 2 28 336 6 LEU N N 121.545 0.028 1 29 337 7 LEU HA H 3.441 0.017 1 30 337 7 LEU HB2 H 1.757 0.028 2 31 337 7 LEU HB3 H 1.146 0.021 2 32 337 7 LEU HG H 0.857 0.019 1 33 337 7 LEU HD1 H 0.314 0.011 2 34 337 7 LEU HD2 H -0.372 0.017 2 35 337 7 LEU C C 177.908 0.006 1 36 337 7 LEU CA C 58.771 0.025 1 37 337 7 LEU CB C 40.192 0.097 1 38 337 7 LEU CG C 26.852 0.254 1 39 337 7 LEU CD1 C 26.414 0.096 2 40 337 7 LEU CD2 C 21.838 0.116 2 41 338 8 TRP H H 7.515 0.005 1 42 338 8 TRP HA H 3.785 0.019 1 43 338 8 TRP HB2 H 3.115 0.025 2 44 338 8 TRP HB3 H 2.731 0.012 2 45 338 8 TRP HD1 H 7.116 0.007 1 46 338 8 TRP HE1 H 10.041 0.011 1 47 338 8 TRP HE3 H 7.278 0.013 1 48 338 8 TRP HZ2 H 7.278 0.007 1 49 338 8 TRP HZ3 H 6.724 0.018 1 50 338 8 TRP HH2 H 6.975 0.008 1 51 338 8 TRP C C 175.318 0.1 1 52 338 8 TRP CA C 59.891 0.07 1 53 338 8 TRP CB C 28.359 0.095 1 54 338 8 TRP CD1 C 125.676 0.135 1 55 338 8 TRP CE3 C 120.768 0.082 1 56 338 8 TRP CZ2 C 114.611 0.095 1 57 338 8 TRP CZ3 C 121.564 0.002 1 58 338 8 TRP CH2 C 124.486 0.118 1 59 338 8 TRP N N 114.624 0.069 1 60 338 8 TRP NE1 N 129.213 0.075 1 61 339 9 ASP HA H 3.813 0.016 1 62 339 9 ASP HB2 H 2.307 0.021 2 63 339 9 ASP HB3 H 1.518 0.023 2 64 339 9 ASP C C 177.355 0.1 1 65 339 9 ASP CA C 56.291 0.034 1 66 339 9 ASP CB C 41.591 0.076 1 67 340 10 TYR H H 8.005 0.006 1 68 340 10 TYR HA H 3.897 0.022 1 69 340 10 TYR HB2 H 2.733 0.013 2 70 340 10 TYR HB3 H 2.925 0.02 2 71 340 10 TYR HD1 H 6.432 0.007 3 72 340 10 TYR HD2 H 6.422 0.008 3 73 340 10 TYR HE1 H 6.244 0.004 3 74 340 10 TYR HE2 H 6.228 0.008 3 75 340 10 TYR C C 177.011 0.008 1 76 340 10 TYR CA C 61.913 0.03 1 77 340 10 TYR CB C 39.482 0.067 1 78 340 10 TYR CD1 C 131.894 0.136 3 79 340 10 TYR CD2 C 131.801 0.105 3 80 340 10 TYR CE1 C 117.273 0.083 3 81 340 10 TYR CE2 C 117.366 0.112 3 82 340 10 TYR N N 120.906 0.02 1 83 341 11 VAL H H 8.287 0.007 1 84 341 11 VAL HA H 2.992 0.02 1 85 341 11 VAL HB H 1.812 0.017 1 86 341 11 VAL HG1 H 0.599 0.021 2 87 341 11 VAL HG2 H 0.231 0.022 2 88 341 11 VAL C C 176.751 0.005 1 89 341 11 VAL CA C 66.91 0.031 1 90 341 11 VAL CB C 30.968 0.088 1 91 341 11 VAL CG1 C 21.831 0.102 2 92 341 11 VAL CG2 C 21.755 0.082 2 93 341 11 VAL N N 115.016 0.018 1 94 342 12 TYR H H 7.673 0.007 1 95 342 12 TYR HA H 3.641 0.015 1 96 342 12 TYR HB2 H 2.791 0.02 2 97 342 12 TYR HB3 H 2.933 0.021 2 98 342 12 TYR HD1 H 6.629 0.009 3 99 342 12 TYR HD2 H 6.617 0.002 3 100 342 12 TYR HE1 H 6.464 0.003 3 101 342 12 TYR HE2 H 6.472 0.01 3 102 342 12 TYR C C 178.659 0.007 1 103 342 12 TYR CA C 63.01 0.077 1 104 342 12 TYR CB C 38.212 0.053 1 105 342 12 TYR CD1 C 132.214 0.217 3 106 342 12 TYR CD2 C 132.121 0.204 3 107 342 12 TYR CE1 C 117.605 0.019 3 108 342 12 TYR CE2 C 117.697 0.1 3 109 342 12 TYR N N 119.03 0.029 1 110 343 13 GLN H H 8.161 0.005 1 111 343 13 GLN HA H 3.828 0.019 1 112 343 13 GLN HB2 H 1.996 0.019 2 113 343 13 GLN HB3 H 1.996 0.019 2 114 343 13 GLN HG2 H 2.303 0.018 2 115 343 13 GLN HG3 H 2.303 0.018 2 116 343 13 GLN HE21 H 7.451 0.01 2 117 343 13 GLN HE22 H 6.726 0.01 2 118 343 13 GLN C C 179.955 0.019 1 119 343 13 GLN CA C 58.871 0.049 1 120 343 13 GLN CB C 27.514 0.025 1 121 343 13 GLN CG C 33.542 0.071 1 122 343 13 GLN N N 119.113 0.042 1 123 343 13 GLN NE2 N 112.294 0.005 1 124 344 14 LEU H H 7.825 0.006 1 125 344 14 LEU HA H 3.611 0.017 1 126 344 14 LEU HB2 H 1.304 0.016 2 127 344 14 LEU HB3 H 0.712 0.02 2 128 344 14 LEU HG H 0.638 0.013 1 129 344 14 LEU HD1 H 0.024 0.018 2 130 344 14 LEU HD2 H -0.415 0.014 2 131 344 14 LEU C C 179.789 0.015 1 132 344 14 LEU CA C 58.043 0.027 1 133 344 14 LEU CB C 41.598 0.053 1 134 344 14 LEU CG C 25.991 0.171 1 135 344 14 LEU CD1 C 25.561 0.069 2 136 344 14 LEU CD2 C 20.373 0.083 2 137 344 14 LEU N N 121.401 0.044 1 138 345 15 LEU H H 7.503 0.005 1 139 345 15 LEU HA H 3.504 0.019 1 140 345 15 LEU HB2 H 1.192 0.019 2 141 345 15 LEU HB3 H 0.235 0.017 2 142 345 15 LEU HG H 0.757 0.015 1 143 345 15 LEU HD1 H -0.353 0.016 2 144 345 15 LEU HD2 H -0.925 0.013 2 145 345 15 LEU C C 178.149 0.025 1 146 345 15 LEU CA C 56.473 0.064 1 147 345 15 LEU CB C 41.322 0.063 1 148 345 15 LEU CG C 26.338 0.046 1 149 345 15 LEU CD1 C 23.972 0.067 2 150 345 15 LEU CD2 C 24.617 0.063 2 151 345 15 LEU N N 116.853 0.029 1 152 346 16 SER H H 7.277 0.005 1 153 346 16 SER HA H 4.522 0.007 1 154 346 16 SER HB2 H 3.999 0.022 2 155 346 16 SER HB3 H 3.999 0.022 2 156 346 16 SER C C 172.441 0.015 1 157 346 16 SER CA C 58.859 0.05 1 158 346 16 SER CB C 63.987 0.06 1 159 346 16 SER N N 112.491 0.002 1 160 347 17 ASP H H 7.345 0.007 1 161 347 17 ASP HA H 4.966 0.017 1 162 347 17 ASP HB2 H 3.212 0.024 2 163 347 17 ASP HB3 H 2.531 0.027 2 164 347 17 ASP C C 175.692 0.1 1 165 347 17 ASP CA C 52.805 0.064 1 166 347 17 ASP CB C 43.392 0.029 1 167 347 17 ASP N N 122.161 0.011 1 168 348 18 SER H H 8.686 0.01 1 169 348 18 SER HA H 4.356 0.019 1 170 348 18 SER HB2 H 4.109 0.017 2 171 348 18 SER HB3 H 4.036 0.02 2 172 348 18 SER C C 176.2 0.005 1 173 348 18 SER CA C 61.207 0.133 1 174 348 18 SER CB C 63.226 0.103 1 175 348 18 SER N N 120.164 0.019 1 176 349 19 ARG H H 8.597 0.008 1 177 349 19 ARG HA H 4.105 0.019 1 178 349 19 ARG HB2 H 1.515 0.021 2 179 349 19 ARG HB3 H 1.359 0.018 2 180 349 19 ARG HG2 H 1.362 0.016 2 181 349 19 ARG HG3 H 1.362 0.016 2 182 349 19 ARG HD2 H 3.097 0.021 2 183 349 19 ARG HD3 H 2.983 0.015 2 184 349 19 ARG HE H 7.572 0.01 1 185 349 19 ARG C C 178.12 0.019 1 186 349 19 ARG CA C 58.604 0.07 1 187 349 19 ARG CB C 29.854 0.102 1 188 349 19 ARG CG C 26.9 0.15 1 189 349 19 ARG CD C 43.639 0.031 1 190 349 19 ARG N N 122.701 0.018 1 191 349 19 ARG NE N 84.401 0.1 1 192 350 20 TYR H H 8.285 0.008 1 193 350 20 TYR HA H 4.884 0.016 1 194 350 20 TYR HB2 H 3.132 0.016 2 195 350 20 TYR HB3 H 3.429 0.02 2 196 350 20 TYR HD1 H 7.179 0.003 3 197 350 20 TYR HD2 H 7.155 0.01 3 198 350 20 TYR HE1 H 6.704 0.008 3 199 350 20 TYR HE2 H 6.697 0.01 3 200 350 20 TYR C C 176.977 0.025 1 201 350 20 TYR CA C 58.758 0.056 1 202 350 20 TYR CB C 37.602 0.036 1 203 350 20 TYR CD1 C 133.138 0.197 3 204 350 20 TYR CD2 C 133.045 0.157 3 205 350 20 TYR CE1 C 118.083 0.069 3 206 350 20 TYR CE2 C 118.115 0.093 3 207 350 20 TYR N N 116.257 0.025 1 208 351 21 GLU H H 7.527 0.008 1 209 351 21 GLU HA H 4.454 0.019 1 210 351 21 GLU HB2 H 2.192 0.016 2 211 351 21 GLU HB3 H 2.085 0.019 2 212 351 21 GLU HG2 H 2.413 0.021 2 213 351 21 GLU HG3 H 2.413 0.021 2 214 351 21 GLU C C 176.277 0.01 1 215 351 21 GLU CA C 59.135 0.029 1 216 351 21 GLU CB C 29.674 0.055 1 217 351 21 GLU CG C 36.132 0.023 1 218 351 21 GLU N N 120.807 0.006 1 219 352 22 ASN H H 8.647 0.009 1 220 352 22 ASN HA H 4.471 0.026 1 221 352 22 ASN HB2 H 2.504 0.016 2 222 352 22 ASN HB3 H 2.322 0.01 2 223 352 22 ASN HD21 H 7.233 0.01 2 224 352 22 ASN HD22 H 6.442 0.01 2 225 352 22 ASN C C 174.426 0.015 1 226 352 22 ASN CA C 54.002 0.034 1 227 352 22 ASN CB C 36.943 0.083 1 228 352 22 ASN N N 114.501 0.014 1 229 352 22 ASN ND2 N 112.4 0.1 1 230 353 23 PHE H H 8.578 0.008 1 231 353 23 PHE HA H 4.751 0.018 1 232 353 23 PHE HB2 H 3.223 0.015 2 233 353 23 PHE HB3 H 3.008 0.014 2 234 353 23 PHE HD1 H 7.226 0.008 3 235 353 23 PHE HD2 H 7.234 0.002 3 236 353 23 PHE HE1 H 7.4 0.003 3 237 353 23 PHE HE2 H 7.408 0.008 3 238 353 23 PHE HZ H 7.415 0.004 1 239 353 23 PHE C C 176.374 0.026 1 240 353 23 PHE CA C 59.617 0.09 1 241 353 23 PHE CB C 41.431 0.055 1 242 353 23 PHE CD1 C 131.057 0.049 3 243 353 23 PHE CD2 C 131.104 0.05 3 244 353 23 PHE CE1 C 131.268 0.258 3 245 353 23 PHE CE2 C 131.211 0.287 3 246 353 23 PHE CZ C 130.424 0.033 1 247 353 23 PHE N N 115.528 0.03 1 248 354 24 ILE H H 8.436 0.009 1 249 354 24 ILE HA H 5.063 0.013 1 250 354 24 ILE HB H 1.811 0.023 1 251 354 24 ILE HG12 H 1.642 0.001 1 252 354 24 ILE HG13 H 0.757 0.002 1 253 354 24 ILE HG2 H 0.612 0.008 1 254 354 24 ILE HD1 H 0.472 0.009 1 255 354 24 ILE C C 170.331 0.1 1 256 354 24 ILE CA C 59.835 0.081 1 257 354 24 ILE CB C 40.605 0.039 1 258 354 24 ILE CG1 C 28.109 0.03 1 259 354 24 ILE CG2 C 15.497 0.088 1 260 354 24 ILE CD1 C 15.067 0.094 1 261 354 24 ILE N N 120.52 0.017 1 262 355 25 ARG H H 8.668 0.007 1 263 355 25 ARG HA H 4.916 0.018 1 264 355 25 ARG HB2 H 1.996 0.022 2 265 355 25 ARG HB3 H 1.996 0.022 2 266 355 25 ARG HG2 H 1.451 0.014 2 267 355 25 ARG HG3 H 1.451 0.014 2 268 355 25 ARG HD2 H 3.202 0.013 2 269 355 25 ARG HD3 H 3.202 0.013 2 270 355 25 ARG C C 175.099 0.02 1 271 355 25 ARG CA C 54.461 0.03 1 272 355 25 ARG CB C 33.662 0.078 1 273 355 25 ARG CG C 25.695 0.054 1 274 355 25 ARG CD C 43.904 0.037 1 275 355 25 ARG N N 121.401 0.034 1 276 356 26 TRP H H 9.149 0.007 1 277 356 26 TRP HA H 4.894 0.009 1 278 356 26 TRP HB2 H 3.299 0.017 2 279 356 26 TRP HB3 H 2.967 0.024 2 280 356 26 TRP HD1 H 7.435 0.008 1 281 356 26 TRP HE1 H 10.005 0.004 1 282 356 26 TRP HE3 H 7.818 0.009 1 283 356 26 TRP HZ2 H 7.212 0.008 1 284 356 26 TRP HZ3 H 7.095 0.011 1 285 356 26 TRP HH2 H 7.047 0.013 1 286 356 26 TRP C C 176.606 0.027 1 287 356 26 TRP CA C 57.835 0.078 1 288 356 26 TRP CB C 30.564 0.098 1 289 356 26 TRP CD1 C 128.822 0.084 1 290 356 26 TRP CE3 C 120.649 0.151 1 291 356 26 TRP CZ2 C 115.37 0.089 1 292 356 26 TRP CZ3 C 120.463 0.114 1 293 356 26 TRP CH2 C 123.767 0.13 1 294 356 26 TRP N N 122.022 0.013 1 295 356 26 TRP NE1 N 130.436 0.075 1 296 357 27 GLU H H 9.524 0.009 1 297 357 27 GLU HA H 4.686 0.014 1 298 357 27 GLU HB2 H 1.842 0.014 2 299 357 27 GLU HB3 H 1.741 0.013 2 300 357 27 GLU HG2 H 2.196 0.01 2 301 357 27 GLU HG3 H 2.235 0.016 2 302 357 27 GLU C C 176.709 0.011 1 303 357 27 GLU CA C 56.939 0.048 1 304 357 27 GLU CB C 31.545 0.118 1 305 357 27 GLU CG C 35.042 0.076 1 306 357 27 GLU N N 125.415 0.021 1 307 358 28 ASP H H 7.828 0.006 1 308 358 28 ASP HA H 4.759 0.017 1 309 358 28 ASP HB2 H 2.781 0.018 2 310 358 28 ASP HB3 H 2.726 0.012 2 311 358 28 ASP C C 176.124 0.024 1 312 358 28 ASP CA C 53.481 0.065 1 313 358 28 ASP CB C 41.921 0.005 1 314 358 28 ASP N N 116.214 0.018 1 315 359 29 LYS H H 9.221 0.008 1 316 359 29 LYS HA H 3.162 0.019 1 317 359 29 LYS HB2 H 1.471 0.023 2 318 359 29 LYS HB3 H 1.283 0.02 2 319 359 29 LYS HG2 H 0.661 0.021 2 320 359 29 LYS HG3 H 0.093 0.017 2 321 359 29 LYS HD2 H 1.287 0.016 2 322 359 29 LYS HD3 H 1.287 0.016 2 323 359 29 LYS HE2 H 2.745 0.019 2 324 359 29 LYS HE3 H 2.745 0.019 2 325 359 29 LYS C C 178.683 0.015 1 326 359 29 LYS CA C 60.173 0.094 1 327 359 29 LYS CB C 32.728 0.059 1 328 359 29 LYS CG C 24.723 0.09 1 329 359 29 LYS CD C 29.434 0.08 1 330 359 29 LYS CE C 42.072 0.02 1 331 359 29 LYS N N 127.75 0.009 1 332 360 30 GLU H H 8.343 0.007 1 333 360 30 GLU HA H 3.923 0.01 1 334 360 30 GLU HB2 H 2.058 0.015 2 335 360 30 GLU HB3 H 2.058 0.015 2 336 360 30 GLU HG2 H 2.258 0.017 2 337 360 30 GLU HG3 H 2.258 0.017 2 338 360 30 GLU C C 178.598 0.005 1 339 360 30 GLU CA C 59.512 0.036 1 340 360 30 GLU CB C 29.188 0.069 1 341 360 30 GLU CG C 36.621 0.126 1 342 360 30 GLU N N 119.608 0.008 1 343 361 31 SER H H 7.466 0.007 1 344 361 31 SER HA H 4.485 0.017 1 345 361 31 SER HB2 H 3.911 0.007 2 346 361 31 SER HB3 H 3.551 0.018 2 347 361 31 SER C C 172.284 0.019 1 348 361 31 SER CA C 58.745 0.043 1 349 361 31 SER CB C 63.728 0.039 1 350 361 31 SER N N 113.313 0.015 1 351 362 32 LYS H H 7.741 0.01 1 352 362 32 LYS HA H 3.894 0.02 1 353 362 32 LYS HB2 H 2.789 0.021 2 354 362 32 LYS HB3 H 2.339 0.019 2 355 362 32 LYS HG2 H 1.385 0.024 2 356 362 32 LYS HG3 H 1.287 0.021 2 357 362 32 LYS HD2 H 1.684 0.014 2 358 362 32 LYS HD3 H 1.684 0.014 2 359 362 32 LYS HE2 H 2.983 0.012 2 360 362 32 LYS HE3 H 2.983 0.012 2 361 362 32 LYS C C 175.489 0.015 1 362 362 32 LYS CA C 57.641 0.069 1 363 362 32 LYS CB C 29.811 0.062 1 364 362 32 LYS CG C 24.725 0.022 1 365 362 32 LYS CD C 29.277 0.066 1 366 362 32 LYS CE C 42.225 0.005 1 367 362 32 LYS N N 115.197 0.005 1 368 363 33 ILE H H 8.268 0.007 1 369 363 33 ILE HA H 5.356 0.017 1 370 363 33 ILE HB H 1.668 0.011 1 371 363 33 ILE HG12 H 1.703 0.007 2 372 363 33 ILE HG13 H 0.742 0.001 2 373 363 33 ILE HG2 H 0.905 0.013 1 374 363 33 ILE HD1 H 0.881 0.014 1 375 363 33 ILE C C 177.019 0.024 1 376 363 33 ILE CA C 60.455 0.022 1 377 363 33 ILE CB C 40.081 0.049 1 378 363 33 ILE CG1 C 28.161 0.024 1 379 363 33 ILE CG2 C 18.032 0.085 1 380 363 33 ILE CD1 C 13.937 0.099 1 381 363 33 ILE N N 118.359 0.027 1 382 364 34 PHE H H 9.962 0.007 1 383 364 34 PHE HA H 5.576 0.015 1 384 364 34 PHE HB2 H 2.751 0.016 2 385 364 34 PHE HB3 H 2.671 0.018 2 386 364 34 PHE HD1 H 6.837 0.006 3 387 364 34 PHE HD2 H 6.815 0.008 3 388 364 34 PHE HE1 H 6.276 0.007 3 389 364 34 PHE HE2 H 6.313 0.006 3 390 364 34 PHE HZ H 6.242 0.005 1 391 364 34 PHE C C 170.447 0.01 1 392 364 34 PHE CA C 55.128 0.025 1 393 364 34 PHE CB C 44.01 0.066 1 394 364 34 PHE CD1 C 132.341 0.182 3 395 364 34 PHE CD2 C 132.481 0.12 3 396 364 34 PHE CE1 C 130.627 0.11 3 397 364 34 PHE CE2 C 130.581 0.12 3 398 364 34 PHE CZ C 128.314 0.108 1 399 364 34 PHE N N 128.287 0.03 1 400 365 35 ARG H H 9.427 0.006 1 401 365 35 ARG HA H 5.486 0.015 1 402 365 35 ARG HB2 H 1.691 0.015 2 403 365 35 ARG HB3 H 1.691 0.015 2 404 365 35 ARG HG2 H 1.058 0.022 2 405 365 35 ARG HG3 H 1.457 0.016 2 406 365 35 ARG HD2 H 3.192 0.016 2 407 365 35 ARG HD3 H 2.967 0.018 2 408 365 35 ARG HE H 7.891 0.01 1 409 365 35 ARG C C 176.462 0.009 1 410 365 35 ARG CA C 53.609 0.05 1 411 365 35 ARG CB C 36.518 0.045 1 412 365 35 ARG CG C 27.767 0.119 1 413 365 35 ARG CD C 43.814 0.052 1 414 365 35 ARG N N 120.9 0.058 1 415 366 36 ILE H H 8.643 0.005 1 416 366 36 ILE HA H 4.209 0.019 1 417 366 36 ILE HB H 2.113 0.014 1 418 366 36 ILE HG12 H 1.963 0.012 2 419 366 36 ILE HG13 H 1.963 0.012 2 420 366 36 ILE HG2 H 0.796 0.012 1 421 366 36 ILE HD1 H 0.839 0.013 1 422 366 36 ILE C C 173.899 0.019 1 423 366 36 ILE CA C 63.033 0.045 1 424 366 36 ILE CB C 37.889 0.066 1 425 366 36 ILE CG1 C 27.967 0.076 1 426 366 36 ILE CG2 C 17.314 0.103 1 427 366 36 ILE CD1 C 13.467 0.095 1 428 366 36 ILE N N 125.534 0.023 1 429 367 37 VAL H H 7.841 0.009 1 430 367 37 VAL HA H 3.679 0.016 1 431 367 37 VAL HB H 1.524 0.023 1 432 367 37 VAL HG1 H 0.854 0.014 2 433 367 37 VAL HG2 H 0.772 0.018 2 434 367 37 VAL C C 175.919 0.015 1 435 367 37 VAL CA C 64.068 0.093 1 436 367 37 VAL CB C 32.884 0.088 1 437 367 37 VAL CG1 C 21.933 0.098 2 438 367 37 VAL CG2 C 21.278 0.069 2 439 367 37 VAL N N 129.194 0.033 1 440 368 38 ASP H H 7.316 0.009 1 441 368 38 ASP HA H 5.222 0.02 1 442 368 38 ASP HB2 H 3.139 0.016 2 443 368 38 ASP HB3 H 2.635 0.018 2 444 368 38 ASP C C 173.227 0.1 1 445 368 38 ASP CA C 50.238 0.026 1 446 368 38 ASP CB C 42.181 0.035 1 447 368 38 ASP N N 114.969 0.019 1 448 369 39 PRO HA H 3.809 0.019 1 449 369 39 PRO HB2 H 1.166 0.017 2 450 369 39 PRO HB3 H 1.275 0.028 2 451 369 39 PRO HG2 H 1.959 0.016 2 452 369 39 PRO HG3 H 1.667 0.021 2 453 369 39 PRO HD2 H 4.064 0.014 2 454 369 39 PRO HD3 H 3.174 0.018 2 455 369 39 PRO C C 177.958 0.1 1 456 369 39 PRO CA C 65.612 0.041 1 457 369 39 PRO CB C 31.068 0.06 1 458 369 39 PRO CG C 27.453 0.091 1 459 369 39 PRO CD C 50.521 0.102 1 460 370 40 ASN H H 8.094 0.011 1 461 370 40 ASN HA H 4.604 0.009 1 462 370 40 ASN HB2 H 2.949 0.025 2 463 370 40 ASN HB3 H 2.838 0.024 2 464 370 40 ASN HD21 H 7.557 0.01 2 465 370 40 ASN HD22 H 6.873 0.01 2 466 370 40 ASN C C 178.566 0.016 1 467 370 40 ASN CA C 56.471 0.007 1 468 370 40 ASN CB C 38.068 0.075 1 469 370 40 ASN N N 115.48 0.029 1 470 370 40 ASN ND2 N 112.134 0.1 1 471 371 41 GLY H H 8.632 0.008 1 472 371 41 GLY HA2 H 3.975 0.012 2 473 371 41 GLY HA3 H 3.921 0.013 2 474 371 41 GLY C C 176.018 0.009 1 475 371 41 GLY CA C 47.862 0.039 1 476 371 41 GLY N N 111.371 0.023 1 477 372 42 LEU H H 8.876 0.008 1 478 372 42 LEU HA H 4.035 0.017 1 479 372 42 LEU HB2 H 2.073 0.018 2 480 372 42 LEU HB3 H 1.528 0.015 2 481 372 42 LEU HG H 0.908 0.019 1 482 372 42 LEU HD1 H 0.81 0.013 2 483 372 42 LEU HD2 H 0.806 0.01 2 484 372 42 LEU C C 177.704 0.015 1 485 372 42 LEU CA C 57.913 0.064 1 486 372 42 LEU CB C 42.136 0.022 1 487 372 42 LEU CG C 27.956 0.056 1 488 372 42 LEU CD1 C 24.196 0.068 2 489 372 42 LEU CD2 C 24.052 0.066 2 490 372 42 LEU N N 122.901 0.015 1 491 373 43 ALA H H 8.062 0.007 1 492 373 43 ALA HA H 4.462 0.016 1 493 373 43 ALA HB H 1.458 0.01 1 494 373 43 ALA C C 179.091 0.005 1 495 373 43 ALA CA C 55.441 0.062 1 496 373 43 ALA CB C 18.098 0.129 1 497 373 43 ALA N N 120.103 0.023 1 498 374 44 ARG H H 7.725 0.007 1 499 374 44 ARG HA H 4.117 0.021 1 500 374 44 ARG HB2 H 2.007 0.015 2 501 374 44 ARG HB3 H 2.081 0.017 2 502 374 44 ARG HG2 H 1.631 0.015 2 503 374 44 ARG HG3 H 1.844 0.012 2 504 374 44 ARG HD2 H 3.317 0.014 2 505 374 44 ARG HD3 H 3.317 0.014 2 506 374 44 ARG HE H 7.31 0.001 1 507 374 44 ARG C C 179.414 0.015 1 508 374 44 ARG CA C 59.297 0.064 1 509 374 44 ARG CB C 30.069 0.118 1 510 374 44 ARG CG C 27.867 0.09 1 511 374 44 ARG CD C 43.548 0.079 1 512 374 44 ARG N N 118.071 0.011 1 513 374 44 ARG NE N 84.76 0.1 1 514 375 45 LEU H H 7.877 0.006 1 515 375 45 LEU HA H 4.015 0.018 1 516 375 45 LEU HB2 H 1.924 0.02 2 517 375 45 LEU HB3 H 1.924 0.02 2 518 375 45 LEU HG H 1.559 0.014 1 519 375 45 LEU HD1 H 0.664 0.013 2 520 375 45 LEU HD2 H 0.215 0.011 2 521 375 45 LEU C C 180.087 0.1 1 522 375 45 LEU CA C 58.553 0.095 1 523 375 45 LEU CB C 41.495 0.089 1 524 375 45 LEU CG C 26.421 0.12 1 525 375 45 LEU CD1 C 23.031 0.09 2 526 375 45 LEU CD2 C 25.034 0.087 2 527 375 45 LEU N N 121.601 0.039 1 528 376 46 TRP H H 8.615 0.006 1 529 376 46 TRP HA H 4.333 0.015 1 530 376 46 TRP HB2 H 3.023 0.016 2 531 376 46 TRP HB3 H 3.307 0.016 2 532 376 46 TRP HD1 H 6.917 0.008 1 533 376 46 TRP HE1 H 10.535 0.008 1 534 376 46 TRP HE3 H 6.805 0.005 1 535 376 46 TRP HZ2 H 7.456 0.008 1 536 376 46 TRP HZ3 H 6.575 0.01 1 537 376 46 TRP HH2 H 7.103 0.008 1 538 376 46 TRP C C 177.572 0.009 1 539 376 46 TRP CA C 59.091 0.062 1 540 376 46 TRP CB C 30.305 0.038 1 541 376 46 TRP CD1 C 125.876 0.099 1 542 376 46 TRP CE3 C 121.421 0.111 1 543 376 46 TRP CZ2 C 114.375 0.103 1 544 376 46 TRP CZ3 C 121.258 0.096 1 545 376 46 TRP CH2 C 123.97 0.148 1 546 376 46 TRP N N 121.543 0.039 1 547 376 46 TRP NE1 N 128.187 0.019 1 548 377 47 GLY H H 8.877 0.008 1 549 377 47 GLY HA2 H 3.907 0.014 2 550 377 47 GLY HA3 H 3.182 0.015 2 551 377 47 GLY C C 176.057 0.016 1 552 377 47 GLY CA C 48.035 0.034 1 553 377 47 GLY N N 105.532 0.055 1 554 378 48 ASN H H 8.176 0.01 1 555 378 48 ASN HA H 4.403 0.014 1 556 378 48 ASN HB2 H 2.932 0.019 2 557 378 48 ASN HB3 H 2.832 0.019 2 558 378 48 ASN HD21 H 7.608 0.003 2 559 378 48 ASN HD22 H 6.868 0.01 2 560 378 48 ASN C C 178.112 0.016 1 561 378 48 ASN CA C 56.229 0.097 1 562 378 48 ASN CB C 38.272 0.056 1 563 378 48 ASN N N 119.996 0.016 1 564 378 48 ASN ND2 N 111.587 0.009 1 565 379 49 HIS H H 8.138 0.007 1 566 379 49 HIS HA H 4.129 0.02 1 567 379 49 HIS HB2 H 2.898 0.01 2 568 379 49 HIS HB3 H 2.898 0.01 2 569 379 49 HIS HD2 H 6.404 0.008 1 570 379 49 HIS HE1 H 8.027 0.007 1 571 379 49 HIS C C 175.858 0.1 1 572 379 49 HIS CA C 59.234 0.015 1 573 379 49 HIS CB C 29.473 0.067 1 574 379 49 HIS CD2 C 121.704 0.122 1 575 379 49 HIS CE1 C 138.149 0.271 1 576 379 49 HIS N N 121.459 0.024 1 577 380 50 LYS H H 7.552 0.01 1 578 380 50 LYS HA H 3.797 0.018 1 579 380 50 LYS HB2 H 1.301 0.012 2 580 380 50 LYS HB3 H 0.785 0.02 2 581 380 50 LYS HG2 H 0.417 0.017 2 582 380 50 LYS HG3 H 0.216 0.015 2 583 380 50 LYS HD2 H 1.114 0.017 2 584 380 50 LYS HD3 H 1.114 0.017 2 585 380 50 LYS HE2 H 2.746 0.018 2 586 380 50 LYS HE3 H 2.645 0.022 2 587 380 50 LYS C C 175.468 0.1 1 588 380 50 LYS CA C 54.085 0.031 1 589 380 50 LYS CB C 30.887 0.085 1 590 380 50 LYS CG C 22.712 0.103 1 591 380 50 LYS CD C 27.321 0.083 1 592 380 50 LYS CE C 41.681 0.072 1 593 380 50 LYS N N 115.13 0.027 1 594 381 51 ASN H H 7.715 0.008 1 595 381 51 ASN HA H 4.264 0.013 1 596 381 51 ASN HB2 H 2.993 0.013 2 597 381 51 ASN HB3 H 2.627 0.013 2 598 381 51 ASN HD21 H 7.364 0.011 2 599 381 51 ASN HD22 H 6.67 0.01 2 600 381 51 ASN C C 174.332 0.01 1 601 381 51 ASN CA C 54.189 0.056 1 602 381 51 ASN CB C 37.343 0.05 1 603 381 51 ASN N N 116.632 0.01 1 604 381 51 ASN ND2 N 111.8 0.1 1 605 382 52 ARG H H 8.465 0.005 1 606 382 52 ARG HA H 4.583 0.016 1 607 382 52 ARG HB2 H 1.761 0.018 2 608 382 52 ARG HB3 H 1.364 0.012 2 609 382 52 ARG HG2 H 1.427 0.02 2 610 382 52 ARG HG3 H 1.427 0.02 2 611 382 52 ARG HD2 H 3.101 0.017 2 612 382 52 ARG HD3 H 3.004 0.017 2 613 382 52 ARG C C 176.172 0.015 1 614 382 52 ARG CA C 54.167 0.045 1 615 382 52 ARG CB C 31.882 0.056 1 616 382 52 ARG CG C 26.477 0.06 1 617 382 52 ARG CD C 43.078 0.037 1 618 382 52 ARG N N 117.701 0.019 1 619 383 53 THR H H 8.274 0.005 1 620 383 53 THR HA H 4.208 0.019 1 621 383 53 THR HB H 4.21 0.015 1 622 383 53 THR HG2 H 1.153 0.016 1 623 383 53 THR C C 174.496 0.033 1 624 383 53 THR CA C 62.345 0.117 1 625 383 53 THR CB C 69.699 0.051 1 626 383 53 THR CG2 C 21.591 0.066 1 627 383 53 THR N N 114.338 0.033 1 628 384 54 ASN H H 8.457 0.006 1 629 384 54 ASN HA H 4.607 0.014 1 630 384 54 ASN HB2 H 2.847 0.013 2 631 384 54 ASN HB3 H 2.847 0.013 2 632 384 54 ASN HD21 H 7.551 0.01 2 633 384 54 ASN HD22 H 6.849 0.005 2 634 384 54 ASN C C 174.829 0.014 1 635 384 54 ASN CA C 53.155 0.049 1 636 384 54 ASN CB C 37.871 0.069 1 637 384 54 ASN N N 119.031 0.016 1 638 384 54 ASN ND2 N 112.337 0.034 1 639 385 55 MET H H 8.073 0.008 1 640 385 55 MET HA H 4.558 0.014 1 641 385 55 MET HB2 H 2.095 0.011 2 642 385 55 MET HB3 H 1.826 0.006 2 643 385 55 MET HG2 H 2.382 0.014 2 644 385 55 MET HG3 H 2.382 0.014 2 645 385 55 MET C C 174.921 0.011 1 646 385 55 MET CA C 55.271 0.063 1 647 385 55 MET CB C 30.991 0.034 1 648 385 55 MET CG C 32.312 0.021 1 649 385 55 MET N N 119.922 0.02 1 650 386 56 THR H H 7.076 0.009 1 651 386 56 THR HA H 4.693 0.018 1 652 386 56 THR HB H 4.759 0.017 1 653 386 56 THR HG2 H 1.279 0.014 1 654 386 56 THR C C 175.459 0.014 1 655 386 56 THR CA C 59.043 0.007 1 656 386 56 THR CB C 72.393 0.064 1 657 386 56 THR CG2 C 22.048 0.101 1 658 386 56 THR N N 113.771 0.028 1 659 387 57 TYR H H 9.726 0.009 1 660 387 57 TYR HA H 4.127 0.014 1 661 387 57 TYR HB2 H 2.901 0.016 2 662 387 57 TYR HB3 H 3.009 0.018 2 663 387 57 TYR HD1 H 7.058 0.002 3 664 387 57 TYR HD2 H 7.075 0.006 3 665 387 57 TYR HE1 H 6.673 0.011 3 666 387 57 TYR HE2 H 6.665 0.004 3 667 387 57 TYR C C 177.432 0.015 1 668 387 57 TYR CA C 62.527 0.044 1 669 387 57 TYR CB C 37.289 0.047 1 670 387 57 TYR CD1 C 133.154 0.086 3 671 387 57 TYR CD2 C 133.061 0.096 3 672 387 57 TYR CE1 C 117.376 0.076 3 673 387 57 TYR CE2 C 117.283 0.095 3 674 387 57 TYR N N 123.521 0.018 1 675 388 58 GLU H H 8.843 0.009 1 676 388 58 GLU HA H 3.825 0.014 1 677 388 58 GLU HB2 H 2.132 0.019 2 678 388 58 GLU HB3 H 1.953 0.021 2 679 388 58 GLU HG2 H 2.303 0.016 2 680 388 58 GLU HG3 H 2.303 0.016 2 681 388 58 GLU C C 179.225 0.022 1 682 388 58 GLU CA C 60.476 0.06 1 683 388 58 GLU CB C 29.087 0.06 1 684 388 58 GLU CG C 36.501 0.078 1 685 388 58 GLU N N 121.083 0.063 1 686 389 59 LYS H H 7.605 0.007 1 687 389 59 LYS HA H 3.971 0.016 1 688 389 59 LYS HB2 H 2.028 0.017 2 689 389 59 LYS HB3 H 2.028 0.017 2 690 389 59 LYS HG2 H 1.565 0.002 2 691 389 59 LYS HG3 H 1.471 0.001 2 692 389 59 LYS HD2 H 1.811 0.014 2 693 389 59 LYS HD3 H 1.811 0.014 2 694 389 59 LYS HE2 H 3.041 0.018 2 695 389 59 LYS HE3 H 3.041 0.018 2 696 389 59 LYS C C 179.944 0.02 1 697 389 59 LYS CA C 59.897 0.053 1 698 389 59 LYS CB C 33.359 0.098 1 699 389 59 LYS CG C 26.243 0.089 1 700 389 59 LYS CD C 29.975 0.072 1 701 389 59 LYS CE C 42.415 0.019 1 702 389 59 LYS N N 119.209 0.033 1 703 390 60 MET H H 8.229 0.008 1 704 390 60 MET HA H 3.944 0.009 1 705 390 60 MET HB2 H 2.061 0.019 2 706 390 60 MET HB3 H 1.976 0.011 2 707 390 60 MET HG2 H 2.158 0.01 2 708 390 60 MET HG3 H 2.158 0.01 2 709 390 60 MET C C 177.716 0.01 1 710 390 60 MET CA C 59.547 0.108 1 711 390 60 MET CB C 33.315 0.122 1 712 390 60 MET CG C 32.892 0.067 1 713 390 60 MET N N 122.401 0.027 1 714 391 61 SER H H 8.829 0.006 1 715 391 61 SER HA H 3.771 0.018 1 716 391 61 SER HB2 H 3.522 0.023 2 717 391 61 SER HB3 H 3.522 0.023 2 718 391 61 SER C C 176.449 0.017 1 719 391 61 SER CA C 61.554 0.141 1 720 391 61 SER CB C 62.278 0.052 1 721 391 61 SER N N 114.652 0.032 1 722 392 62 ARG H H 7.413 0.007 1 723 392 62 ARG HA H 3.945 0.01 1 724 392 62 ARG HB2 H 1.923 0.02 2 725 392 62 ARG HB3 H 1.923 0.02 2 726 392 62 ARG HG2 H 1.615 0.016 2 727 392 62 ARG HG3 H 1.826 0.019 2 728 392 62 ARG HD2 H 3.204 0.017 2 729 392 62 ARG HD3 H 3.204 0.017 2 730 392 62 ARG C C 178.6 0.008 1 731 392 62 ARG CA C 59.571 0.051 1 732 392 62 ARG CB C 29.914 0.096 1 733 392 62 ARG CG C 27.544 0.066 1 734 392 62 ARG CD C 43.788 0.068 1 735 392 62 ARG N N 122.213 0.048 1 736 393 63 ALA H H 7.256 0.007 1 737 393 63 ALA HA H 4.157 0.015 1 738 393 63 ALA HB H 1.494 0.015 1 739 393 63 ALA C C 180.147 0.011 1 740 393 63 ALA CA C 54.749 0.076 1 741 393 63 ALA CB C 18.529 0.096 1 742 393 63 ALA N N 122.327 0.045 1 743 394 64 LEU H H 7.768 0.007 1 744 394 64 LEU HA H 3.769 0.016 1 745 394 64 LEU HB2 H 1.681 0.015 2 746 394 64 LEU HB3 H 1.247 0.012 2 747 394 64 LEU HG H 1.417 0.016 1 748 394 64 LEU HD1 H 0.519 0.02 2 749 394 64 LEU HD2 H 0.409 0.013 2 750 394 64 LEU C C 178.139 0.005 1 751 394 64 LEU CA C 58.012 0.046 1 752 394 64 LEU CB C 41.396 0.064 1 753 394 64 LEU CG C 26.904 0.059 1 754 394 64 LEU CD1 C 24.614 0.079 2 755 394 64 LEU CD2 C 22.791 0.064 2 756 394 64 LEU N N 117.582 0.016 1 757 395 65 ARG H H 7.595 0.007 1 758 395 65 ARG HA H 3.445 0.016 1 759 395 65 ARG HB2 H 1.818 0.006 2 760 395 65 ARG HB3 H 1.818 0.006 2 761 395 65 ARG HG2 H 1.636 0.014 2 762 395 65 ARG HG3 H 1.831 0.017 2 763 395 65 ARG HD2 H 3.294 0.026 2 764 395 65 ARG HD3 H 3.214 0.022 2 765 395 65 ARG HE H 7.284 0.01 1 766 395 65 ARG C C 179.423 0.021 1 767 395 65 ARG CA C 58.829 0.069 1 768 395 65 ARG CB C 29.776 0.063 1 769 395 65 ARG CG C 27.687 0.018 1 770 395 65 ARG CD C 44.185 0.1 1 771 395 65 ARG N N 116.204 0.025 1 772 396 66 HIS H H 7.362 0.006 1 773 396 66 HIS HA H 4.401 0.023 1 774 396 66 HIS HB2 H 3.077 0.012 2 775 396 66 HIS HB3 H 3.032 0.008 2 776 396 66 HIS HD2 H 6.849 0.007 1 777 396 66 HIS HE1 H 8.101 0.006 1 778 396 66 HIS C C 177.218 0.005 1 779 396 66 HIS CA C 58.821 0.051 1 780 396 66 HIS CB C 29.753 0.112 1 781 396 66 HIS CD2 C 119.616 0.098 1 782 396 66 HIS CE1 C 137.664 0.215 1 783 396 66 HIS N N 118.573 0.018 1 784 397 67 TYR H H 7.568 0.012 1 785 397 67 TYR HA H 4.259 0.022 1 786 397 67 TYR HB2 H 2.994 0.015 2 787 397 67 TYR HB3 H 3.277 0.02 2 788 397 67 TYR HD1 H 7.063 0.006 3 789 397 67 TYR HD2 H 7.075 0.006 3 790 397 67 TYR HE1 H 6.901 0.013 3 791 397 67 TYR HE2 H 6.89 0.004 3 792 397 67 TYR C C 178.802 0.015 1 793 397 67 TYR CA C 60.329 0.083 1 794 397 67 TYR CB C 37.379 0.076 1 795 397 67 TYR CD1 C 131.604 0.102 3 796 397 67 TYR CD2 C 131.511 0.101 3 797 397 67 TYR CE1 C 119.347 0.04 3 798 397 67 TYR CE2 C 119.256 0.099 3 799 397 67 TYR N N 115.773 0.065 1 800 398 68 TYR H H 8.116 0.011 1 801 398 68 TYR HA H 5.413 0.011 1 802 398 68 TYR HB2 H 3.436 0.017 2 803 398 68 TYR HB3 H 3.551 0.023 2 804 398 68 TYR HD1 H 7.254 0.005 3 805 398 68 TYR HD2 H 7.266 0.004 3 806 398 68 TYR HE1 H 6.752 0.007 3 807 398 68 TYR HE2 H 6.766 0.006 3 808 398 68 TYR C C 181.169 0.007 1 809 398 68 TYR CA C 57.775 0.048 1 810 398 68 TYR CB C 36.972 0.079 1 811 398 68 TYR CD1 C 132.384 0.09 3 812 398 68 TYR CD2 C 132.447 0.112 3 813 398 68 TYR CE1 C 117.97 0.04 3 814 398 68 TYR CE2 C 118.016 0.041 3 815 398 68 TYR N N 121.825 0.037 1 816 399 69 LYS H H 7.771 0.005 1 817 399 69 LYS HA H 4.127 0.018 1 818 399 69 LYS HB2 H 1.992 0.022 2 819 399 69 LYS HB3 H 1.992 0.022 2 820 399 69 LYS HG2 H 1.534 0.021 2 821 399 69 LYS HG3 H 1.603 0.018 2 822 399 69 LYS HD2 H 1.741 0.02 2 823 399 69 LYS HD3 H 1.741 0.02 2 824 399 69 LYS HE2 H 3.028 0.014 2 825 399 69 LYS HE3 H 3.028 0.014 2 826 399 69 LYS C C 177.928 0.026 1 827 399 69 LYS CA C 58.912 0.051 1 828 399 69 LYS CB C 32.188 0.071 1 829 399 69 LYS CG C 25.161 0.227 1 830 399 69 LYS CD C 29.179 0.056 1 831 399 69 LYS CE C 42.232 0.025 1 832 399 69 LYS N N 120.934 0.019 1 833 400 70 LEU H H 7.144 0.008 1 834 400 70 LEU HA H 4.291 0.016 1 835 400 70 LEU HB2 H 1.729 0.012 2 836 400 70 LEU HB3 H 1.506 0.012 2 837 400 70 LEU HG H 1.621 0.023 1 838 400 70 LEU HD1 H 0.736 0.015 2 839 400 70 LEU HD2 H 0.828 0.018 2 840 400 70 LEU C C 175.827 0.013 1 841 400 70 LEU CA C 54.675 0.061 1 842 400 70 LEU CB C 43.081 0.063 1 843 400 70 LEU CG C 27.268 0.151 1 844 400 70 LEU CD1 C 25.744 0.057 2 845 400 70 LEU CD2 C 22.632 0.066 2 846 400 70 LEU N N 116.022 0.023 1 847 401 71 ASN H H 8.047 0.008 1 848 401 71 ASN HA H 4.352 0.014 1 849 401 71 ASN HB2 H 3.073 0.024 2 850 401 71 ASN HB3 H 2.771 0.02 2 851 401 71 ASN HD21 H 7.368 0.01 2 852 401 71 ASN HD22 H 6.708 0.003 2 853 401 71 ASN C C 173.517 0.1 1 854 401 71 ASN CA C 54.602 0.084 1 855 401 71 ASN CB C 37.381 0.096 1 856 401 71 ASN N N 115.201 0.008 1 857 401 71 ASN ND2 N 111.641 0.1 1 858 402 72 ILE H H 7.986 0.005 1 859 402 72 ILE HA H 4.059 0.011 1 860 402 72 ILE HB H 1.575 0.025 1 861 402 72 ILE HG12 H 1.538 0.028 2 862 402 72 ILE HG13 H 1.538 0.028 2 863 402 72 ILE HG2 H 0.625 0.02 1 864 402 72 ILE HD1 H 0.567 0.019 1 865 402 72 ILE C C 176.279 0.006 1 866 402 72 ILE CA C 63.797 0.013 1 867 402 72 ILE CB C 40.395 0.049 1 868 402 72 ILE CG1 C 28.971 0.111 1 869 402 72 ILE CG2 C 17.547 0.072 1 870 402 72 ILE CD1 C 13.887 0.091 1 871 402 72 ILE N N 113.907 0.016 1 872 403 73 ILE H H 7.042 0.008 1 873 403 73 ILE HA H 5.042 0.013 1 874 403 73 ILE HB H 1.478 0.022 1 875 403 73 ILE HG12 H 0.721 0.005 2 876 403 73 ILE HG13 H 0.721 0.005 2 877 403 73 ILE HG2 H 0.842 0.015 1 878 403 73 ILE HD1 H 0.474 0.019 1 879 403 73 ILE C C 173.945 0.005 1 880 403 73 ILE CA C 59.247 0.057 1 881 403 73 ILE CB C 43.414 0.092 1 882 403 73 ILE CG1 C 28.229 0.063 1 883 403 73 ILE CG2 C 18.816 0.109 1 884 403 73 ILE CD1 C 13.216 0.084 1 885 403 73 ILE N N 116.766 0.041 1 886 404 74 ARG H H 8.931 0.006 1 887 404 74 ARG HA H 4.751 0.01 1 888 404 74 ARG HB2 H 1.761 0.013 2 889 404 74 ARG HB3 H 1.801 0.018 2 890 404 74 ARG HG2 H 1.514 0.02 2 891 404 74 ARG HG3 H 1.587 0.025 2 892 404 74 ARG HD2 H 3.214 0.017 2 893 404 74 ARG HD3 H 3.166 0.007 2 894 404 74 ARG C C 174.757 0.009 1 895 404 74 ARG CA C 54.274 0.06 1 896 404 74 ARG CB C 34.492 0.037 1 897 404 74 ARG CG C 27.064 0.091 1 898 404 74 ARG CD C 44.075 0.085 1 899 404 74 ARG N N 123.256 0.026 1 900 405 75 LYS H H 8.294 0.007 1 901 405 75 LYS HA H 4.076 0.017 1 902 405 75 LYS HB2 H 1.471 0.017 2 903 405 75 LYS HB3 H 1.398 0.019 2 904 405 75 LYS HG2 H 0.798 0.022 2 905 405 75 LYS HG3 H 1.158 0.015 2 906 405 75 LYS HD2 H 1.551 0.022 2 907 405 75 LYS HD3 H 1.508 0.044 2 908 405 75 LYS HE2 H 2.946 0.023 2 909 405 75 LYS HE3 H 2.862 0.018 2 910 405 75 LYS C C 176.481 0.005 1 911 405 75 LYS CA C 56.446 0.058 1 912 405 75 LYS CB C 32.758 0.066 1 913 405 75 LYS CG C 24.534 0.033 1 914 405 75 LYS CD C 29.161 0.092 1 915 405 75 LYS CE C 42.268 0.063 1 916 405 75 LYS N N 125.627 0.01 1 917 406 76 GLU H H 8.016 0.007 1 918 406 76 GLU HA H 4.447 0.015 1 919 406 76 GLU HB2 H 1.834 0.018 2 920 406 76 GLU HB3 H 1.387 0.019 2 921 406 76 GLU HG2 H 1.959 0.01 2 922 406 76 GLU HG3 H 1.761 0.006 2 923 406 76 GLU C C 174.401 0.1 1 924 406 76 GLU CA C 53.751 0.056 1 925 406 76 GLU CB C 29.951 0.093 1 926 406 76 GLU CG C 36.414 0.019 1 927 406 76 GLU N N 128.187 0.016 1 928 407 77 PRO HA H 4.288 0.01 1 929 407 77 PRO HB2 H 1.846 0.019 2 930 407 77 PRO HB3 H 2.214 0.006 2 931 407 77 PRO HG2 H 1.935 0.01 2 932 407 77 PRO HG3 H 2.025 0.01 2 933 407 77 PRO HD2 H 3.708 0.003 2 934 407 77 PRO HD3 H 3.525 0.005 2 935 407 77 PRO C C 177.654 0.017 1 936 407 77 PRO CA C 63.433 0.055 1 937 407 77 PRO CB C 32.152 0.061 1 938 407 77 PRO CG C 27.764 0.163 1 939 407 77 PRO CD C 50.615 0.1 1 940 408 78 GLY H H 8.514 0.007 1 941 408 78 GLY HA2 H 4.171 0.01 2 942 408 78 GLY HA3 H 3.692 0.01 2 943 408 78 GLY C C 173.976 0.1 1 944 408 78 GLY CA C 45.539 0.058 1 945 408 78 GLY N N 109.679 0.033 1 946 409 79 GLN H H 7.572 0.01 1 947 409 79 GLN HA H 4.489 0.018 1 948 409 79 GLN HB2 H 2.051 0.013 2 949 409 79 GLN HB3 H 1.685 0.02 2 950 409 79 GLN HG2 H 2.243 0.016 2 951 409 79 GLN HG3 H 2.243 0.016 2 952 409 79 GLN HE21 H 7.484 0.009 2 953 409 79 GLN HE22 H 6.831 0.002 2 954 409 79 GLN C C 175.371 0.019 1 955 409 79 GLN CA C 54.472 0.083 1 956 409 79 GLN CB C 31.301 0.087 1 957 409 79 GLN CG C 33.312 0.051 1 958 409 79 GLN N N 116.897 0.006 1 959 409 79 GLN NE2 N 112.713 0.058 1 960 410 80 ARG H H 8.254 0.009 1 961 410 80 ARG HA H 4.275 0.015 1 962 410 80 ARG HB2 H 1.733 0.006 2 963 410 80 ARG HB3 H 1.733 0.006 2 964 410 80 ARG HG2 H 1.631 0.012 2 965 410 80 ARG HG3 H 1.631 0.012 2 966 410 80 ARG HD2 H 3.186 0.015 2 967 410 80 ARG HD3 H 3.186 0.015 2 968 410 80 ARG HE H 7.916 0.014 1 969 410 80 ARG C C 176.227 0.011 1 970 410 80 ARG CA C 56.891 0.071 1 971 410 80 ARG CB C 31.475 0.044 1 972 410 80 ARG CG C 27.334 0.111 1 973 410 80 ARG CD C 43.582 0.043 1 974 410 80 ARG N N 120.458 0.013 1 975 411 81 LEU H H 8.467 0.005 1 976 411 81 LEU HA H 4.048 0.017 1 977 411 81 LEU HB2 H 2.073 0.016 2 978 411 81 LEU HB3 H 1.896 0.016 2 979 411 81 LEU HG H 1.522 0.019 1 980 411 81 LEU HD1 H 0.863 0.017 2 981 411 81 LEU HD2 H 0.931 0.016 2 982 411 81 LEU C C 173.277 0.006 1 983 411 81 LEU CA C 55.111 0.081 1 984 411 81 LEU CB C 40.298 0.061 1 985 411 81 LEU CG C 26.961 0.134 1 986 411 81 LEU CD1 C 25.834 0.082 2 987 411 81 LEU CD2 C 23.317 0.073 2 988 411 81 LEU N N 119.424 0.012 1 989 412 82 LEU H H 6.769 0.009 1 990 412 82 LEU HA H 5.036 0.016 1 991 412 82 LEU HB2 H 1.178 0.022 2 992 412 82 LEU HB3 H 1.059 0.027 2 993 412 82 LEU HG H 1.235 0.016 1 994 412 82 LEU HD1 H 0.713 0.017 2 995 412 82 LEU HD2 H 0.664 0.014 2 996 412 82 LEU C C 175.323 0.011 1 997 412 82 LEU CA C 53.175 0.05 1 998 412 82 LEU CB C 45.482 0.069 1 999 412 82 LEU CG C 27.207 0.119 1 1000 412 82 LEU CD1 C 24.987 0.103 2 1001 412 82 LEU CD2 C 25.187 0.098 2 1002 412 82 LEU N N 119.126 0.012 1 1003 413 83 PHE H H 8.648 0.005 1 1004 413 83 PHE HA H 4.848 0.008 1 1005 413 83 PHE HB2 H 2.172 0.007 2 1006 413 83 PHE HB3 H 0.697 0.01 2 1007 413 83 PHE HD1 H 6.608 0.006 3 1008 413 83 PHE HD2 H 6.592 0.013 3 1009 413 83 PHE HE1 H 7.276 0.004 3 1010 413 83 PHE HE2 H 7.268 0.006 3 1011 413 83 PHE HZ H 7.301 0.001 1 1012 413 83 PHE C C 172.764 0.011 1 1013 413 83 PHE CA C 55.848 0.019 1 1014 413 83 PHE CB C 44.675 0.054 1 1015 413 83 PHE CD1 C 131.168 0.137 3 1016 413 83 PHE CD2 C 131.214 0.178 3 1017 413 83 PHE CE1 C 130.994 0.149 3 1018 413 83 PHE CE2 C 130.947 0.132 3 1019 413 83 PHE CZ C 128.904 0.153 1 1020 413 83 PHE N N 122.107 0.023 1 1021 414 84 ARG H H 9.117 0.007 1 1022 414 84 ARG HA H 5.578 0.018 1 1023 414 84 ARG HB2 H 1.704 0.017 2 1024 414 84 ARG HB3 H 1.704 0.017 2 1025 414 84 ARG HG2 H 1.529 0.016 2 1026 414 84 ARG HG3 H 1.578 0.013 2 1027 414 84 ARG HD2 H 3.271 0.02 2 1028 414 84 ARG HD3 H 3.001 0.022 2 1029 414 84 ARG HE H 7.606 0.005 1 1030 414 84 ARG HH11 H 6.861 0.01 2 1031 414 84 ARG HH12 H 6.861 0.01 2 1032 414 84 ARG HH21 H 6.867 0.001 2 1033 414 84 ARG HH22 H 6.867 0.001 2 1034 414 84 ARG C C 177.476 0.006 1 1035 414 84 ARG CA C 54.198 0.01 1 1036 414 84 ARG CB C 36.128 0.081 1 1037 414 84 ARG CG C 27.166 0.081 1 1038 414 84 ARG CD C 44.435 0.092 1 1039 414 84 ARG N N 119.466 0.043 1 1040 414 84 ARG NE N 85.241 0.014 1 1041 415 85 PHE H H 8.984 0.007 1 1042 415 85 PHE HA H 5.037 0.012 1 1043 415 85 PHE HB2 H 3.533 0.016 2 1044 415 85 PHE HB3 H 3.273 0.015 2 1045 415 85 PHE HD1 H 7.485 0.008 3 1046 415 85 PHE HD2 H 7.497 0.014 3 1047 415 85 PHE HE1 H 6.776 0.003 3 1048 415 85 PHE HE2 H 6.789 0.013 3 1049 415 85 PHE HZ H 6.858 0.009 1 1050 415 85 PHE C C 176.084 0.016 1 1051 415 85 PHE CA C 59.719 0.049 1 1052 415 85 PHE CB C 40.812 0.088 1 1053 415 85 PHE CD1 C 131.41 0.213 3 1054 415 85 PHE CD2 C 131.437 0.218 3 1055 415 85 PHE CE1 C 131.364 0.042 3 1056 415 85 PHE CE2 C 131.411 0.051 3 1057 415 85 PHE CZ C 128.801 0.131 1 1058 415 85 PHE N N 124.357 0.018 1 1059 416 86 MET H H 8.671 0.01 1 1060 416 86 MET HA H 4.67 0.005 1 1061 416 86 MET HB2 H 2.171 0.025 2 1062 416 86 MET HB3 H 2.171 0.025 2 1063 416 86 MET HG2 H 2.438 0.015 2 1064 416 86 MET HG3 H 2.438 0.015 2 1065 416 86 MET C C 176.543 0.009 1 1066 416 86 MET CA C 54.863 0.001 1 1067 416 86 MET CB C 31.711 0.121 1 1068 416 86 MET CG C 31.698 0.033 1 1069 416 86 MET N N 121.301 0.021 1 1070 417 87 LYS H H 7.656 0.009 1 1071 417 87 LYS HA H 4.856 0.014 1 1072 417 87 LYS HB2 H 1.856 0.02 2 1073 417 87 LYS HB3 H 1.498 0.022 2 1074 417 87 LYS HG2 H 1.482 0.024 2 1075 417 87 LYS HG3 H 1.482 0.024 2 1076 417 87 LYS HD2 H 1.577 0.022 2 1077 417 87 LYS HD3 H 1.482 0.01 2 1078 417 87 LYS HE2 H 2.965 0.014 2 1079 417 87 LYS HE3 H 2.965 0.014 2 1080 417 87 LYS C C 175.445 0.006 1 1081 417 87 LYS CA C 54.55 0.1 1 1082 417 87 LYS CB C 37.828 0.141 1 1083 417 87 LYS CG C 25.511 0.117 1 1084 417 87 LYS CD C 29.814 0.279 1 1085 417 87 LYS CE C 42.441 0.09 1 1086 417 87 LYS N N 117.759 0.038 1 1087 418 88 THR H H 8.685 0.009 1 1088 418 88 THR HA H 4.372 0.017 1 1089 418 88 THR HB H 4.198 0.021 1 1090 418 88 THR HG2 H 1.172 0.007 1 1091 418 88 THR C C 173.594 0.1 1 1092 418 88 THR CA C 59.64 0.022 1 1093 418 88 THR CB C 68.065 0.066 1 1094 418 88 THR CG2 C 22.464 0.172 1 1095 418 88 THR N N 112.506 0.024 1 1096 419 89 PRO HA H 3.748 0.019 1 1097 419 89 PRO HB2 H 1.646 0.021 2 1098 419 89 PRO HB3 H 1.988 0.011 2 1099 419 89 PRO HG2 H 1.468 0.017 2 1100 419 89 PRO HG3 H 0.918 0.027 2 1101 419 89 PRO HD2 H 2.888 0.022 2 1102 419 89 PRO HD3 H 2.888 0.022 2 1103 419 89 PRO C C 177.219 0.001 1 1104 419 89 PRO CA C 65.592 0.104 1 1105 419 89 PRO CB C 31.739 0.033 1 1106 419 89 PRO CG C 27.81 0.186 1 1107 419 89 PRO CD C 49.575 0.121 1 1108 420 90 ASP H H 7.962 0.006 1 1109 420 90 ASP HA H 4.265 0.017 1 1110 420 90 ASP HB2 H 2.555 0.023 2 1111 420 90 ASP HB3 H 2.463 0.024 2 1112 420 90 ASP C C 177.962 0.015 1 1113 420 90 ASP CA C 56.371 0.064 1 1114 420 90 ASP CB C 40.662 0.062 1 1115 420 90 ASP N N 114.631 0.06 1 1116 421 91 GLU H H 7.661 0.006 1 1117 421 91 GLU HA H 4.043 0.022 1 1118 421 91 GLU HB2 H 2.204 0.009 2 1119 421 91 GLU HB3 H 1.949 0.004 2 1120 421 91 GLU HG2 H 2.306 0.015 2 1121 421 91 GLU HG3 H 2.306 0.015 2 1122 421 91 GLU C C 178.599 0.031 1 1123 421 91 GLU CA C 58.113 0.035 1 1124 421 91 GLU CB C 30.721 0.058 1 1125 421 91 GLU CG C 37.099 0.042 1 1126 421 91 GLU N N 119.501 0.024 1 1127 422 92 ILE H H 7.861 0.008 1 1128 422 92 ILE HA H 3.641 0.011 1 1129 422 92 ILE HB H 1.331 0.011 1 1130 422 92 ILE HG12 H 1.421 0.019 2 1131 422 92 ILE HG13 H 0.632 0.019 2 1132 422 92 ILE HG2 H 0.337 0.014 1 1133 422 92 ILE HD1 H 0.238 0.021 1 1134 422 92 ILE C C 177.752 0.009 1 1135 422 92 ILE CA C 62.931 0.12 1 1136 422 92 ILE CB C 38.185 0.038 1 1137 422 92 ILE CG1 C 28.657 0.114 1 1138 422 92 ILE CG2 C 17.411 0.097 1 1139 422 92 ILE CD1 C 13.067 0.101 1 1140 422 92 ILE N N 120.594 0.043 1 1141 423 93 MET H H 8.158 0.007 1 1142 423 93 MET HA H 4.391 0.009 1 1143 423 93 MET HB2 H 2.172 0.003 2 1144 423 93 MET HB3 H 2.073 0.005 2 1145 423 93 MET HG2 H 2.737 0.004 2 1146 423 93 MET HG3 H 2.652 0.01 2 1147 423 93 MET C C 176.982 0.016 1 1148 423 93 MET CA C 56.491 0.055 1 1149 423 93 MET CB C 32.584 0.045 1 1150 423 93 MET CG C 32.616 0.019 1 1151 423 93 MET N N 119.187 0.1 1 1152 424 94 SER H H 7.854 0.009 1 1153 424 94 SER HA H 4.394 0.01 1 1154 424 94 SER HB2 H 3.938 0.014 2 1155 424 94 SER HB3 H 3.938 0.014 2 1156 424 94 SER C C 175.238 0.012 1 1157 424 94 SER CA C 59.423 0.054 1 1158 424 94 SER CB C 63.695 0.052 1 1159 424 94 SER N N 114.933 0.035 1 1160 425 95 GLY H H 8.061 0.009 1 1161 425 95 GLY HA2 H 4.107 0.017 2 1162 425 95 GLY HA3 H 3.945 0.017 2 1163 425 95 GLY C C 174.194 0.016 1 1164 425 95 GLY CA C 45.432 0.051 1 1165 425 95 GLY N N 110.045 0.013 1 1166 426 96 ARG H H 8.092 0.011 1 1167 426 96 ARG HA H 4.475 0.018 1 1168 426 96 ARG HB2 H 1.969 0.017 2 1169 426 96 ARG HB3 H 1.858 0.013 2 1170 426 96 ARG HG2 H 1.662 0.014 2 1171 426 96 ARG HG3 H 1.706 0.018 2 1172 426 96 ARG HD2 H 3.238 0.014 2 1173 426 96 ARG HD3 H 3.238 0.014 2 1174 426 96 ARG HE H 7.133 0.01 1 1175 426 96 ARG C C 177.308 0.006 1 1176 426 96 ARG CA C 56.195 0.05 1 1177 426 96 ARG CB C 30.354 0.04 1 1178 426 96 ARG CG C 27.255 0.115 1 1179 426 96 ARG CD C 43.468 0.077 1 1180 426 96 ARG N N 119.987 0.03 1 1181 427 97 THR H H 8.319 0.008 1 1182 427 97 THR HA H 4.298 0.02 1 1183 427 97 THR HB H 4.363 0.025 1 1184 427 97 THR HG2 H 1.204 0.009 1 1185 427 97 THR C C 174.913 0.011 1 1186 427 97 THR CA C 62.673 0.061 1 1187 427 97 THR CB C 69.473 0.057 1 1188 427 97 THR CG2 C 22.008 0.124 1 1189 427 97 THR N N 114.398 0.021 1 1190 428 98 ASP H H 8.488 0.006 1 1191 428 98 ASP HA H 4.508 0.022 1 1192 428 98 ASP HB2 H 2.692 0.015 2 1193 428 98 ASP HB3 H 2.692 0.015 2 1194 428 98 ASP C C 176.956 0.006 1 1195 428 98 ASP CA C 55.433 0.135 1 1196 428 98 ASP CB C 40.746 0.072 1 1197 428 98 ASP N N 121.983 0.014 1 1198 429 99 ARG H H 8.088 0.007 1 1199 429 99 ARG HA H 4.277 0.013 1 1200 429 99 ARG HB2 H 1.897 0.011 2 1201 429 99 ARG HB3 H 1.808 0.007 2 1202 429 99 ARG HG2 H 1.573 0.006 2 1203 429 99 ARG HG3 H 1.621 0.014 2 1204 429 99 ARG HD2 H 3.21 0.01 2 1205 429 99 ARG HD3 H 3.21 0.01 2 1206 429 99 ARG C C 177.078 0.005 1 1207 429 99 ARG CA C 56.984 0.094 1 1208 429 99 ARG CB C 30.224 0.059 1 1209 429 99 ARG CG C 27.026 0.015 1 1210 429 99 ARG CD C 43.367 0.1 1 1211 429 99 ARG N N 119.821 0.029 1 1212 430 100 LEU H H 7.945 0.008 1 1213 430 100 LEU HA H 4.176 0.018 1 1214 430 100 LEU HB2 H 1.755 0.015 2 1215 430 100 LEU HB3 H 1.605 0.011 2 1216 430 100 LEU HG H 1.581 0.002 1 1217 430 100 LEU HD1 H 0.881 0.016 2 1218 430 100 LEU HD2 H 0.772 0.01 2 1219 430 100 LEU C C 177.732 0.005 1 1220 430 100 LEU CA C 56.324 0.037 1 1221 430 100 LEU CB C 42.262 0.06 1 1222 430 100 LEU CG C 27.034 0.01 1 1223 430 100 LEU CD1 C 25.227 0.052 2 1224 430 100 LEU CD2 C 23.485 0.079 2 1225 430 100 LEU N N 120.887 0.07 1 1226 431 101 GLU H H 8.268 0.007 1 1227 431 101 GLU HA H 4.082 0.014 1 1228 431 101 GLU HB2 H 1.978 0.012 2 1229 431 101 GLU HB3 H 1.978 0.012 2 1230 431 101 GLU HG2 H 2.196 0.015 2 1231 431 101 GLU HG3 H 2.196 0.015 2 1232 431 101 GLU C C 177.281 0.025 1 1233 431 101 GLU CA C 58.011 0.052 1 1234 431 101 GLU CB C 30.191 0.111 1 1235 431 101 GLU CG C 36.471 0.057 1 1236 431 101 GLU N N 119.799 0.071 1 1237 432 102 HIS H H 8.166 0.008 1 1238 432 102 HIS HA H 4.584 0.014 1 1239 432 102 HIS HB2 H 3.247 0.018 2 1240 432 102 HIS HB3 H 3.162 0.016 2 1241 432 102 HIS HD2 H 7.161 0.009 1 1242 432 102 HIS HE1 H 8.378 0.001 1 1243 432 102 HIS C C 175.678 0.005 1 1244 432 102 HIS CA C 56.571 0.017 1 1245 432 102 HIS CB C 29.352 0.111 1 1246 432 102 HIS CD2 C 120.006 0.013 1 1247 432 102 HIS CE1 C 137.158 0.01 1 1248 432 102 HIS N N 118.048 0.021 1 1249 433 103 LEU H H 8.072 0.015 1 1250 433 103 LEU HA H 4.176 0.016 1 1251 433 103 LEU HB2 H 1.658 0.02 2 1252 433 103 LEU HB3 H 1.423 0.02 2 1253 433 103 LEU HG H 1.577 0.016 1 1254 433 103 LEU HD1 H 0.779 0.014 2 1255 433 103 LEU HD2 H 0.757 0.015 2 1256 433 103 LEU C C 177.904 0.01 1 1257 433 103 LEU CA C 56.237 0.059 1 1258 433 103 LEU CB C 42.305 0.035 1 1259 433 103 LEU CG C 26.804 0.055 1 1260 433 103 LEU CD1 C 24.936 0.066 2 1261 433 103 LEU CD2 C 23.309 0.14 2 1262 433 103 LEU N N 122.228 0.035 1 1263 434 104 GLU H H 8.331 0.006 1 1264 434 104 GLU HA H 4.309 0.018 1 1265 434 104 GLU HB2 H 2.203 0.016 2 1266 434 104 GLU HB3 H 2.075 0.006 2 1267 434 104 GLU HG2 H 2.326 0.016 2 1268 434 104 GLU HG3 H 2.439 0.013 2 1269 434 104 GLU C C 176.56 0.015 1 1270 434 104 GLU CA C 57.098 0.043 1 1271 434 104 GLU CB C 30.301 0.047 1 1272 434 104 GLU CG C 36.822 0.063 1 1273 434 104 GLU N N 119.413 0.025 1 1274 435 105 SER H H 7.976 0.008 1 1275 435 105 SER HA H 4.443 0.015 1 1276 435 105 SER HB2 H 3.918 0.024 2 1277 435 105 SER HB3 H 3.918 0.024 2 1278 435 105 SER C C 173.63 0.011 1 1279 435 105 SER CA C 58.591 0.051 1 1280 435 105 SER CB C 64.066 0.034 1 1281 435 105 SER N N 115.859 0.019 1 1282 436 106 GLN H H 7.779 0.011 1 1283 436 106 GLN HA H 4.145 0.017 1 1284 436 106 GLN HB2 H 2.073 0.031 2 1285 436 106 GLN HB3 H 1.921 0.022 2 1286 436 106 GLN HG2 H 2.293 0.012 2 1287 436 106 GLN HG3 H 2.293 0.012 2 1288 436 106 GLN HE21 H 7.398 0.002 2 1289 436 106 GLN HE22 H 6.769 0.004 2 1290 436 106 GLN C C 180.718 0.1 1 1291 436 106 GLN CA C 57.615 0.031 1 1292 436 106 GLN CB C 30.321 0.029 1 1293 436 106 GLN CG C 34.477 0.049 1 1294 436 106 GLN N N 126.601 0.013 1 1295 436 106 GLN NE2 N 112.313 0.1 1 stop_ save_