data_17942 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment of a complex constisting of hDlg/SAP-97 residues 318-406 and HPV type 51 E6 protein residues 141-151 ; _BMRB_accession_number 17942 _BMRB_flat_file_name bmr17942.str _Entry_type original _Submission_date 2011-09-15 _Accession_date 2011-09-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Complex of SAP-97/hDlg (residues 318-406) with residues 141-151 of the E6 protein of HPV type 51 Chain1: SAP-97/hDlg (UniProtKB Entry 12959, residues 318-406) Chain2: HPV type 51 E6 protein (UniProtKB Entry 26554, residues 141-151) Chain2 residue 141 is pyroglutamic acid (PGL) ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mischo Andre . . 2 Ohlenschlaeger Oliver . . 3 Goerlach Matthias . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 609 "13C chemical shifts" 460 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-25 update BMRB 'update entry citation' 2012-03-09 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15209 'hDlg in complex with a different peptide' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignment of a PDZ domain in complex with a HPV51 E6 derived N-terminally pyroglutamic acid modified peptide.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22392342 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mischo Andre . . 2 Ohlenschlager Oliver . . 3 Ramachandran Ramadurai . . 4 Gorlach Matthias . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 47 _Page_last 49 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Complex of hDlg and E6' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PDZ domain' $hDlg peptide $E6_protein_fragment_of_HPV_type_51 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_hDlg _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hDlg _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MEIKLIKGPKGLGFSIAGGV GNQHIPGDNSIYVTKIIEGG AAHKDGKLQIGDKLLAVNNV CLEEVTHEEAVTALKNTSDF VYLKVAKPTGSHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 318 MET 2 319 GLU 3 320 ILE 4 321 LYS 5 322 LEU 6 323 ILE 7 324 LYS 8 325 GLY 9 326 PRO 10 327 LYS 11 328 GLY 12 329 LEU 13 330 GLY 14 331 PHE 15 332 SER 16 333 ILE 17 334 ALA 18 335 GLY 19 336 GLY 20 337 VAL 21 338 GLY 22 339 ASN 23 340 GLN 24 341 HIS 25 342 ILE 26 343 PRO 27 344 GLY 28 345 ASP 29 346 ASN 30 347 SER 31 348 ILE 32 349 TYR 33 350 VAL 34 351 THR 35 352 LYS 36 353 ILE 37 354 ILE 38 355 GLU 39 356 GLY 40 357 GLY 41 358 ALA 42 359 ALA 43 360 HIS 44 361 LYS 45 362 ASP 46 363 GLY 47 364 LYS 48 365 LEU 49 366 GLN 50 367 ILE 51 368 GLY 52 369 ASP 53 370 LYS 54 371 LEU 55 372 LEU 56 373 ALA 57 374 VAL 58 375 ASN 59 376 ASN 60 377 VAL 61 378 CYS 62 379 LEU 63 380 GLU 64 381 GLU 65 382 VAL 66 383 THR 67 384 HIS 68 385 GLU 69 386 GLU 70 387 ALA 71 388 VAL 72 389 THR 73 390 ALA 74 391 LEU 75 392 LYS 76 393 ASN 77 394 THR 78 395 SER 79 396 ASP 80 397 PHE 81 398 VAL 82 399 TYR 83 400 LEU 84 401 LYS 85 402 VAL 86 403 ALA 87 404 LYS 88 405 PRO 89 406 THR 90 407 GLY 91 408 SER 92 409 HIS 93 410 HIS 94 411 HIS 95 412 HIS 96 413 HIS 97 414 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-12 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 15209 Disks_large_homolog_1 100.00 97 100.00 100.00 1.57e-61 BMRB 17373 SAP97_PDZ2_polypeptide 91.75 109 98.88 98.88 1.18e-53 PDB 2I0L "X-Ray Crystal Structure Of Sap97 Pdz2 Bound To The C- Terminal Peptide Of Hpv18 E6" 85.57 84 98.80 100.00 6.93e-50 PDB 2M3M "Solution Structure Of A Complex Consisting Of Hdlg/sap-97 Residues 318-406 And Hpv51 Oncoprotein E6 Residues 141-151" 100.00 97 100.00 100.00 1.57e-61 PDB 2OQS "Structure Of The HdlgSAP97 PDZ2 IN COMPLEX WITH HPV-18 Papillomavirus E6 Peptide" 100.00 97 100.00 100.00 1.57e-61 PDB 2X7Z "Crystal Structure Of The Sap97 Pdz2 I342w C378a Mutant Protein Domain" 91.75 99 97.75 97.75 1.72e-53 PDB 3RL8 "Crytal Structure Of Hdlg1-Pdz2 Complexed With Apc" 91.75 105 100.00 100.00 5.77e-55 PDB 4G69 "Structure Of The Human Discs Large 1 Pdz2 - Adenomatous Polyposis Coli Cytoskeletal Polarity Complex" 91.75 100 100.00 100.00 1.44e-55 PDB 4OAJ "Crystal Structure Of The Complex Between Sap97 Pdz2 And 5ht2a Receptor Peptide" 91.75 92 98.88 100.00 6.39e-55 REF XP_012432549 "PREDICTED: disks large homolog 1-like, partial [Taeniopygia guttata]" 80.41 93 98.72 100.00 1.47e-46 stop_ save_ save_E6_protein_fragment_of_HPV_type_51 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common E6_protein_fragment_of_HPV_type_51 _Molecular_mass . _Mol_thiol_state 'all free' _Details . _Residue_count 11 _Mol_residue_sequence XRTRQRNETQV loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 141 PCA 2 142 ARG 3 143 THR 4 144 ARG 5 145 GLN 6 146 ARG 7 147 ASN 8 148 GLU 9 149 THR 10 150 GLN 11 151 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P26554 . . . . . . stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code . _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Oct 13 16:34:33 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hDlg Human 9606 Eukaryota Metazoa Homo sapiens $E6_protein_fragment_of_HPV_type_51 'Human Papilloma Virus type 51' 10595 Viruses . Alphapapillomavirus 'Human papillomavirus 26' 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 $hDlg 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET30 $E6_protein_fragment_of_HPV_type_51 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pTYB21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hDlg 0.8 mM '[U-100% 13C; U-100% 15N]' $E6_protein_fragment_of_HPV_type_51 2 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' TCEP 4 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hDlg 0.8 mM '[U-100% 13C; U-100% 15N]' $E6_protein_fragment_of_HPV_type_51 2 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' TCEP 4 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hDlg 3 mM 'natural abundance' $E6_protein_fragment_of_HPV_type_51 1.25 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' TCEP 4 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hDlg 3 mM 'natural abundance' $E6_protein_fragment_of_HPV_type_51 1.25 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' TCEP 4 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Rochus Keller' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details cryo-probe 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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_HNCACB_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HNCO_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNHA_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_3 save_ save_3D_H(CCO)NH_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_3 save_ save_3D_C(CO)NH_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aliphatic_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aliphatic_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_HCCH-COSY_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_aliphatic_26 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_4 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Same conditions for all samples. Ionic strength may vary slightly due to different protein/peptide concentrations' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 25 . mM pH 6.5 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Referencing to DSS' loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_Complex_Shifts_1 _Saveframe_category assigned_chemical_shifts _Details 'File includes shifts for hDlg (Chain1) and for E6 (Chain2).' loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PDZ domain' _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 1 318 1 MET HA H 3.96 0.01 1 2 318 1 MET HB2 H 2.119 0.01 2 3 318 1 MET HB3 H 1.82 0.01 2 4 318 1 MET HG2 H 2.33 0.01 2 5 318 1 MET HG3 H 2.219 0.01 2 6 318 1 MET C C 171.58 0.2 1 7 318 1 MET CA C 54.781 0.2 1 8 318 1 MET CB C 33.684 0.2 1 9 318 1 MET CG C 30.629 0.2 1 10 319 2 GLU H H 8.894 0.01 1 11 319 2 GLU HA H 5.173 0.01 1 12 319 2 GLU HB2 H 1.934 0.01 2 13 319 2 GLU HB3 H 1.834 0.01 2 14 319 2 GLU HG2 H 2.074 0.01 2 15 319 2 GLU HG3 H 1.991 0.01 2 16 319 2 GLU C C 175.107 0.2 1 17 319 2 GLU CA C 55.28 0.2 1 18 319 2 GLU CB C 31.939 0.2 1 19 319 2 GLU CG C 37.536 0.2 1 20 319 2 GLU N N 126.985 0.1 1 21 320 3 ILE H H 8.982 0.01 1 22 320 3 ILE HA H 4.107 0.01 1 23 320 3 ILE HB H 1.434 0.01 1 24 320 3 ILE HG12 H 1.254 0.01 2 25 320 3 ILE HG13 H 0.764 0.01 2 26 320 3 ILE HG2 H 0.691 0.01 1 27 320 3 ILE HD1 H 0.542 0.01 1 28 320 3 ILE C C 173.465 0.2 1 29 320 3 ILE CA C 60.694 0.2 1 30 320 3 ILE CB C 42.067 0.2 1 31 320 3 ILE CG1 C 27.547 0.2 1 32 320 3 ILE CG2 C 16.994 0.2 1 33 320 3 ILE CD1 C 14.724 0.2 1 34 320 3 ILE N N 126.048 0.1 1 35 321 4 LYS H H 8.439 0.01 1 36 321 4 LYS HA H 4.869 0.01 1 37 321 4 LYS HB2 H 1.531 0.01 2 38 321 4 LYS HB3 H 1.413 0.01 2 39 321 4 LYS HG2 H 0.644 0.01 2 40 321 4 LYS HG3 H 0.579 0.01 2 41 321 4 LYS HD2 H 1.342 0.01 1 42 321 4 LYS HD3 H 1.342 0.01 1 43 321 4 LYS HE2 H 2.399 0.01 2 44 321 4 LYS HE3 H 2.345 0.01 2 45 321 4 LYS C C 175.186 0.2 1 46 321 4 LYS CA C 54.521 0.2 1 47 321 4 LYS CB C 33.759 0.2 1 48 321 4 LYS CG C 24.438 0.2 1 49 321 4 LYS CD C 29.617 0.2 1 50 321 4 LYS CE C 41.422 0.2 1 51 321 4 LYS N N 129.017 0.1 1 52 322 5 LEU H H 8.938 0.01 1 53 322 5 LEU HA H 4.682 0.01 1 54 322 5 LEU HB2 H 1.416 0.01 2 55 322 5 LEU HB3 H 1.073 0.01 2 56 322 5 LEU HG H 0.791 0.01 1 57 322 5 LEU HD1 H 0.771 0.01 2 58 322 5 LEU HD2 H 0.763 0.01 2 59 322 5 LEU C C 174.843 0.2 1 60 322 5 LEU CA C 52.651 0.2 1 61 322 5 LEU CB C 46.06 0.2 1 62 322 5 LEU CG C 26.752 0.2 1 63 322 5 LEU CD1 C 26.363 0.2 2 64 322 5 LEU CD2 C 23.809 0.2 2 65 322 5 LEU N N 125.266 0.1 1 66 323 6 ILE H H 8.101 0.01 1 67 323 6 ILE HA H 4.319 0.01 1 68 323 6 ILE HB H 1.565 0.01 1 69 323 6 ILE HG12 H 1.291 0.01 2 70 323 6 ILE HG13 H 0.791 0.01 2 71 323 6 ILE HG2 H 0.625 0.01 1 72 323 6 ILE HD1 H 0.657 0.01 1 73 323 6 ILE C C 175.814 0.2 1 74 323 6 ILE CA C 59.557 0.2 1 75 323 6 ILE CB C 38.056 0.2 1 76 323 6 ILE CG1 C 27.935 0.2 1 77 323 6 ILE CG2 C 17.223 0.2 1 78 323 6 ILE CD1 C 12.93 0.2 1 79 323 6 ILE N N 121.516 0.1 1 80 324 7 LYS H H 8.505 0.01 1 81 324 7 LYS HA H 3.546 0.01 1 82 324 7 LYS HB2 H 1.689 0.01 2 83 324 7 LYS HB3 H 1.331 0.01 2 84 324 7 LYS HG2 H 1.426 0.01 2 85 324 7 LYS HG3 H 0.927 0.01 2 86 324 7 LYS HD2 H 1.426 0.01 1 87 324 7 LYS HD3 H 1.426 0.01 1 88 324 7 LYS HE2 H 2.784 0.01 1 89 324 7 LYS HE3 H 2.784 0.01 1 90 324 7 LYS C C 176.278 0.2 1 91 324 7 LYS CA C 58.043 0.2 1 92 324 7 LYS CB C 33.437 0.2 1 93 324 7 LYS CG C 25.557 0.2 1 94 324 7 LYS CD C 29.436 0.2 1 95 324 7 LYS CE C 42.23 0.2 1 96 324 7 LYS N N 127.454 0.1 1 97 325 8 GLY H H 7.397 0.01 1 98 325 8 GLY HA2 H 3.902 0.01 2 99 325 8 GLY HA3 H 4.569 0.01 2 100 325 8 GLY C C 173.665 0.2 1 101 325 8 GLY CA C 44.212 0.2 1 102 325 8 GLY N N 112.765 0.1 1 103 326 9 PRO HA H 4.229 0.01 1 104 326 9 PRO HB2 H 2.293 0.01 2 105 326 9 PRO HB3 H 1.803 0.01 2 106 326 9 PRO HG2 H 1.943 0.01 1 107 326 9 PRO HG3 H 1.943 0.01 1 108 326 9 PRO HD2 H 3.672 0.01 2 109 326 9 PRO HD3 H 3.547 0.01 2 110 326 9 PRO C C 178.182 0.2 1 111 326 9 PRO CA C 64.911 0.2 1 112 326 9 PRO CB C 31.95 0.2 1 113 326 9 PRO CG C 27.372 0.2 1 114 326 9 PRO CD C 49.635 0.2 1 115 327 10 LYS H H 8.322 0.01 1 116 327 10 LYS HA H 4.385 0.01 1 117 327 10 LYS HB2 H 1.915 0.01 2 118 327 10 LYS HB3 H 1.563 0.01 2 119 327 10 LYS HG2 H 1.291 0.01 2 120 327 10 LYS HG3 H 1.188 0.01 2 121 327 10 LYS HD2 H 1.509 0.01 1 122 327 10 LYS HD3 H 1.509 0.01 1 123 327 10 LYS HE2 H 2.817 0.01 1 124 327 10 LYS HE3 H 2.817 0.01 1 125 327 10 LYS C C 176.357 0.2 1 126 327 10 LYS CA C 54.718 0.2 1 127 327 10 LYS CB C 31.439 0.2 1 128 327 10 LYS CG C 25.229 0.2 1 129 327 10 LYS CD C 28.709 0.2 1 130 327 10 LYS CE C 41.742 0.2 1 131 327 10 LYS N N 114.185 0.1 1 132 328 11 GLY H H 7.837 0.01 1 133 328 11 GLY HA2 H 4.453 0.01 2 134 328 11 GLY HA3 H 3.346 0.01 2 135 328 11 GLY C C 175.297 0.2 1 136 328 11 GLY CA C 44.441 0.2 1 137 328 11 GLY N N 108.077 0.1 1 138 329 12 LEU H H 11.668 0.01 1 139 329 12 LEU HA H 4.127 0.01 1 140 329 12 LEU HB2 H 1.506 0.01 2 141 329 12 LEU HB3 H 1.368 0.01 2 142 329 12 LEU HG H 1.327 0.01 1 143 329 12 LEU HD1 H 0.715 0.01 2 144 329 12 LEU HD2 H 0.662 0.01 2 145 329 12 LEU C C 177.223 0.2 1 146 329 12 LEU CA C 56.349 0.2 1 147 329 12 LEU CB C 43.002 0.2 1 148 329 12 LEU CG C 27.395 0.2 1 149 329 12 LEU CD1 C 26.542 0.2 2 150 329 12 LEU CD2 C 22.914 0.2 2 151 329 12 LEU N N 129.798 0.1 1 152 330 13 GLY H H 9.107 0.01 1 153 330 13 GLY HA2 H 3.785 0.01 2 154 330 13 GLY HA3 H 4.313 0.01 2 155 330 13 GLY C C 176.414 0.2 1 156 330 13 GLY CA C 46.047 0.2 1 157 330 13 GLY N N 106.046 0.1 1 158 331 14 PHE H H 7.762 0.01 1 159 331 14 PHE HA H 4.994 0.01 1 160 331 14 PHE HB2 H 3.414 0.01 2 161 331 14 PHE HB3 H 2.895 0.01 2 162 331 14 PHE HD1 H 6.63 0.01 3 163 331 14 PHE HD2 H 6.63 0.01 3 164 331 14 PHE HE1 H 6.749 0.01 3 165 331 14 PHE HE2 H 6.749 0.01 3 166 331 14 PHE HZ H 6.701 0.01 1 167 331 14 PHE C C 171.413 0.2 1 168 331 14 PHE CA C 56.446 0.2 1 169 331 14 PHE CB C 40.589 0.2 1 170 331 14 PHE CD1 C 132.586 0.2 3 171 331 14 PHE CD2 C 132.586 0.2 3 172 331 14 PHE CE1 C 130.836 0.2 3 173 331 14 PHE CE2 C 130.836 0.2 3 174 331 14 PHE CZ C 128.081 0.2 1 175 331 14 PHE N N 118.101 0.1 1 176 332 15 SER H H 8.596 0.01 1 177 332 15 SER HA H 5.728 0.01 1 178 332 15 SER HB2 H 3.385 0.01 1 179 332 15 SER HB3 H 3.385 0.01 1 180 332 15 SER C C 174.233 0.2 1 181 332 15 SER CA C 56.202 0.2 1 182 332 15 SER CB C 64.34 0.2 1 183 332 15 SER N N 113.643 0.1 1 184 333 16 ILE H H 8.586 0.01 1 185 333 16 ILE HA H 5.646 0.01 1 186 333 16 ILE HB H 1.714 0.01 1 187 333 16 ILE HG12 H 1.511 0.01 2 188 333 16 ILE HG13 H 0.756 0.01 2 189 333 16 ILE HG2 H 0.811 0.01 1 190 333 16 ILE HD1 H 0.297 0.01 1 191 333 16 ILE C C 174.309 0.2 1 192 333 16 ILE CA C 57.777 0.2 1 193 333 16 ILE CB C 42.936 0.2 1 194 333 16 ILE CG1 C 25.159 0.2 1 195 333 16 ILE CG2 C 20.309 0.2 1 196 333 16 ILE CD1 C 14.981 0.2 1 197 333 16 ILE N N 113.802 0.1 1 198 334 17 ALA H H 8.989 0.01 1 199 334 17 ALA HA H 4.948 0.01 1 200 334 17 ALA HB H 1.155 0.01 1 201 334 17 ALA C C 176.334 0.2 1 202 334 17 ALA CA C 50.417 0.2 1 203 334 17 ALA CB C 24.965 0.2 1 204 334 17 ALA N N 122.454 0.1 1 205 335 18 GLY H H 8.784 0.01 1 206 335 18 GLY HA2 H 4.452 0.01 2 207 335 18 GLY HA3 H 5.293 0.01 2 208 335 18 GLY C C 175.215 0.2 1 209 335 18 GLY CA C 44.414 0.2 1 210 335 18 GLY N N 106.358 0.1 1 211 336 19 GLY H H 6.333 0.01 1 212 336 19 GLY HA2 H 4.413 0.01 2 213 336 19 GLY HA3 H 3.94 0.01 2 214 336 19 GLY C C 174.885 0.2 1 215 336 19 GLY CA C 43.736 0.2 1 216 336 19 GLY N N 107.452 0.1 1 217 337 20 VAL H H 8.622 0.01 1 218 337 20 VAL HA H 3.459 0.01 1 219 337 20 VAL HB H 1.394 0.01 1 220 337 20 VAL HG1 H 0.738 0.01 2 221 337 20 VAL HG2 H 0.704 0.01 2 222 337 20 VAL C C 178.972 0.2 1 223 337 20 VAL CA C 64.408 0.2 1 224 337 20 VAL CB C 31.815 0.2 1 225 337 20 VAL CG1 C 20.544 0.2 1 226 337 20 VAL CG2 C 20.432 0.2 1 227 337 20 VAL N N 121.672 0.1 1 228 338 21 GLY H H 9.408 0.01 1 229 338 21 GLY HA2 H 4.125 0.01 2 230 338 21 GLY HA3 H 3.651 0.01 2 231 338 21 GLY C C 173.628 0.2 1 232 338 21 GLY CA C 45.132 0.2 1 233 338 21 GLY N N 118.703 0.1 1 234 339 22 ASN H H 8.461 0.01 1 235 339 22 ASN HA H 4.759 0.01 1 236 339 22 ASN HB2 H 2.506 0.01 2 237 339 22 ASN HB3 H 2.178 0.01 2 238 339 22 ASN HD21 H 7.345 0.01 2 239 339 22 ASN HD22 H 7.067 0.01 2 240 339 22 ASN C C 174.739 0.2 1 241 339 22 ASN CA C 52.583 0.2 1 242 339 22 ASN CB C 40.537 0.2 1 243 339 22 ASN N N 123.704 0.1 1 244 339 22 ASN ND2 N 113.703 0.1 1 245 340 23 GLN H H 8.256 0.01 1 246 340 23 GLN HA H 4.031 0.01 1 247 340 23 GLN HB2 H 2.126 0.01 2 248 340 23 GLN HB3 H 1.778 0.01 2 249 340 23 GLN HG2 H 2.632 0.01 2 250 340 23 GLN HG3 H 2.537 0.01 2 251 340 23 GLN HE21 H 7.612 0.01 2 252 340 23 GLN HE22 H 6.949 0.01 2 253 340 23 GLN C C 178.45 0.2 1 254 340 23 GLN CA C 58.348 0.2 1 255 340 23 GLN CB C 27.97 0.2 1 256 340 23 GLN CG C 33.722 0.2 1 257 340 23 GLN N N 116.672 0.1 1 258 340 23 GLN NE2 N 112.453 0.1 1 259 341 24 HIS H H 10.208 0.01 1 260 341 24 HIS HA H 4.606 0.01 1 261 341 24 HIS HB2 H 3.04 0.01 2 262 341 24 HIS HB3 H 2.967 0.01 2 263 341 24 HIS HD2 H 6.001 0.01 1 264 341 24 HIS HE1 H 7.616 0.01 1 265 341 24 HIS C C 174.784 0.2 1 266 341 24 HIS CA C 57.275 0.2 1 267 341 24 HIS CB C 32.015 0.2 1 268 341 24 HIS CD2 C 119.018 0.2 1 269 341 24 HIS CE1 C 138.77 0.2 1 270 341 24 HIS N N 124.954 0.1 1 271 342 25 ILE H H 6.876 0.01 1 272 342 25 ILE HA H 4.128 0.01 1 273 342 25 ILE HB H 1.506 0.01 1 274 342 25 ILE HG12 H 0.977 0.01 2 275 342 25 ILE HG13 H 0.603 0.01 2 276 342 25 ILE HG2 H 0.716 0.01 1 277 342 25 ILE HD1 H 0.352 0.01 1 278 342 25 ILE C C 173.277 0.2 1 279 342 25 ILE CA C 56.852 0.2 1 280 342 25 ILE CB C 41.654 0.2 1 281 342 25 ILE CG1 C 27.217 0.2 1 282 342 25 ILE CG2 C 16.274 0.2 1 283 342 25 ILE CD1 C 12.258 0.2 1 284 342 25 ILE N N 118.078 0.1 1 285 343 26 PRO HA H 4.042 0.01 1 286 343 26 PRO HB2 H 2.144 0.01 2 287 343 26 PRO HB3 H 1.736 0.01 2 288 343 26 PRO HG2 H 1.949 0.01 2 289 343 26 PRO HG3 H 1.755 0.01 2 290 343 26 PRO HD2 H 3.61 0.01 2 291 343 26 PRO HD3 H 3.389 0.01 2 292 343 26 PRO C C 177.986 0.2 1 293 343 26 PRO CA C 64.316 0.2 1 294 343 26 PRO CB C 31.496 0.2 1 295 343 26 PRO CG C 27.574 0.2 1 296 343 26 PRO CD C 50.703 0.2 1 297 344 27 GLY H H 8.189 0.01 1 298 344 27 GLY HA2 H 4.091 0.01 2 299 344 27 GLY HA3 H 3.671 0.01 2 300 344 27 GLY C C 172.836 0.2 1 301 344 27 GLY CA C 45.5 0.2 1 302 344 27 GLY N N 112.14 0.1 1 303 345 28 ASP H H 8.079 0.01 1 304 345 28 ASP HA H 4.786 0.01 1 305 345 28 ASP HB2 H 3.148 0.01 2 306 345 28 ASP HB3 H 2.306 0.01 2 307 345 28 ASP C C 176.457 0.2 1 308 345 28 ASP CA C 52.276 0.2 1 309 345 28 ASP CB C 43.481 0.2 1 310 345 28 ASP N N 121.829 0.1 1 311 346 29 ASN H H 9.569 0.01 1 312 346 29 ASN HA H 4.818 0.01 1 313 346 29 ASN HB2 H 2.839 0.01 2 314 346 29 ASN HB3 H 2.79 0.01 2 315 346 29 ASN HD21 H 9.151 0.01 2 316 346 29 ASN HD22 H 7.169 0.01 2 317 346 29 ASN C C 176.663 0.2 1 318 346 29 ASN CA C 53.79 0.2 1 319 346 29 ASN CB C 39.221 0.2 1 320 346 29 ASN N N 125.11 0.1 1 321 346 29 ASN ND2 N 119.641 0.1 1 322 347 30 SER H H 8.784 0.01 1 323 347 30 SER HA H 4.237 0.01 1 324 347 30 SER HB2 H 3.64 0.01 2 325 347 30 SER HB3 H 3.347 0.01 2 326 347 30 SER C C 171.612 0.2 1 327 347 30 SER CA C 60.354 0.2 1 328 347 30 SER CB C 62.876 0.2 1 329 347 30 SER N N 116.047 0.1 1 330 348 31 ILE H H 9.239 0.01 1 331 348 31 ILE HA H 4.595 0.01 1 332 348 31 ILE HB H 2.124 0.01 1 333 348 31 ILE HG12 H 1.86 0.01 2 334 348 31 ILE HG13 H 0.984 0.01 2 335 348 31 ILE HG2 H 0.719 0.01 1 336 348 31 ILE HD1 H 0.401 0.01 1 337 348 31 ILE C C 174.911 0.2 1 338 348 31 ILE CA C 57.573 0.2 1 339 348 31 ILE CB C 35.22 0.2 1 340 348 31 ILE CG1 C 26.81 0.2 1 341 348 31 ILE CG2 C 19.392 0.2 1 342 348 31 ILE CD1 C 7.921 0.2 1 343 348 31 ILE N N 123.235 0.1 1 344 349 32 TYR H H 8.351 0.01 1 345 349 32 TYR HA H 5.245 0.01 1 346 349 32 TYR HB2 H 2.459 0.01 2 347 349 32 TYR HB3 H 1.859 0.01 2 348 349 32 TYR HD1 H 6.844 0.01 3 349 349 32 TYR HD2 H 6.844 0.01 3 350 349 32 TYR HE1 H 6.563 0.01 3 351 349 32 TYR HE2 H 6.563 0.01 3 352 349 32 TYR C C 175.619 0.2 1 353 349 32 TYR CA C 56.763 0.2 1 354 349 32 TYR CB C 43.697 0.2 1 355 349 32 TYR CD1 C 133.7 0.2 3 356 349 32 TYR CD2 C 133.7 0.2 3 357 349 32 TYR CE1 C 117.706 0.2 3 358 349 32 TYR CE2 C 117.706 0.2 3 359 349 32 TYR N N 123.704 0.1 1 360 350 33 VAL H H 8.586 0.01 1 361 350 33 VAL HA H 4.472 0.01 1 362 350 33 VAL HB H 2.052 0.01 1 363 350 33 VAL HG1 H 0.668 0.01 2 364 350 33 VAL HG2 H 0.567 0.01 2 365 350 33 VAL C C 178.077 0.2 1 366 350 33 VAL CA C 62.371 0.2 1 367 350 33 VAL CB C 32.157 0.2 1 368 350 33 VAL CG1 C 21.746 0.2 2 369 350 33 VAL CG2 C 21.746 0.2 2 370 350 33 VAL N N 119.953 0.1 1 371 351 34 THR H H 8.821 0.01 1 372 351 34 THR HA H 4.392 0.01 1 373 351 34 THR HB H 4.051 0.01 1 374 351 34 THR HG2 H 0.632 0.01 1 375 351 34 THR C C 175.148 0.2 1 376 351 34 THR CA C 62.209 0.2 1 377 351 34 THR CB C 69.111 0.2 1 378 351 34 THR CG2 C 24.305 0.2 1 379 351 34 THR N N 118.547 0.1 1 380 352 35 LYS H H 7.103 0.01 1 381 352 35 LYS HA H 4.309 0.01 1 382 352 35 LYS HB2 H 1.601 0.01 2 383 352 35 LYS HB3 H 1.498 0.01 2 384 352 35 LYS HG2 H 1.296 0.01 2 385 352 35 LYS HG3 H 1.094 0.01 2 386 352 35 LYS HD2 H 1.517 0.01 2 387 352 35 LYS HD3 H 1.451 0.01 2 388 352 35 LYS HE2 H 2.813 0.01 1 389 352 35 LYS HE3 H 2.813 0.01 1 390 352 35 LYS C C 174.552 0.2 1 391 352 35 LYS CA C 56.192 0.2 1 392 352 35 LYS CB C 37.105 0.2 1 393 352 35 LYS CG C 24.985 0.2 1 394 352 35 LYS CD C 28.88 0.2 1 395 352 35 LYS CE C 42.038 0.2 1 396 352 35 LYS N N 120.422 0.1 1 397 353 36 ILE H H 8.534 0.01 1 398 353 36 ILE HA H 4.248 0.01 1 399 353 36 ILE HB H 1.752 0.01 1 400 353 36 ILE HG12 H 1.281 0.01 2 401 353 36 ILE HG13 H 0.991 0.01 2 402 353 36 ILE HG2 H 0.794 0.01 1 403 353 36 ILE HD1 H 0.368 0.01 1 404 353 36 ILE C C 175.162 0.2 1 405 353 36 ILE CA C 59.726 0.2 1 406 353 36 ILE CB C 38.638 0.2 1 407 353 36 ILE CG1 C 26.922 0.2 1 408 353 36 ILE CG2 C 17.226 0.2 1 409 353 36 ILE CD1 C 11.548 0.2 1 410 353 36 ILE N N 123.86 0.1 1 411 354 37 ILE H H 7.661 0.01 1 412 354 37 ILE HA H 3.864 0.01 1 413 354 37 ILE HB H 1.593 0.01 1 414 354 37 ILE HG12 H 1.165 0.01 2 415 354 37 ILE HG13 H 0.973 0.01 2 416 354 37 ILE HG2 H 0.712 0.01 1 417 354 37 ILE HD1 H 0.483 0.01 1 418 354 37 ILE C C 176.635 0.2 1 419 354 37 ILE CA C 59.474 0.2 1 420 354 37 ILE CB C 36.751 0.2 1 421 354 37 ILE CG1 C 26.91 0.2 1 422 354 37 ILE CG2 C 16.805 0.2 1 423 354 37 ILE CD1 C 10.004 0.2 1 424 354 37 ILE N N 126.517 0.1 1 425 355 38 GLU H H 9.1 0.01 1 426 355 38 GLU HA H 2.982 0.01 1 427 355 38 GLU HB2 H 1.723 0.01 2 428 355 38 GLU HB3 H 1.657 0.01 2 429 355 38 GLU HG2 H 1.887 0.01 1 430 355 38 GLU HG3 H 1.887 0.01 1 431 355 38 GLU C C 177.513 0.2 1 432 355 38 GLU CA C 58.253 0.2 1 433 355 38 GLU CB C 28.683 0.2 1 434 355 38 GLU CG C 36.031 0.2 1 435 355 38 GLU N N 133.392 0.1 1 436 356 39 GLY H H 9.496 0.01 1 437 356 39 GLY HA2 H 4.117 0.01 2 438 356 39 GLY HA3 H 3.724 0.01 2 439 356 39 GLY C C 174.801 0.2 1 440 356 39 GLY CA C 45.248 0.2 1 441 356 39 GLY N N 116.359 0.1 1 442 357 40 GLY H H 7.661 0.01 1 443 357 40 GLY HA2 H 4.154 0.01 2 444 357 40 GLY HA3 H 3.832 0.01 2 445 357 40 GLY C C 173.464 0.2 1 446 357 40 GLY CA C 44.466 0.2 1 447 357 40 GLY N N 106.514 0.1 1 448 358 41 ALA H H 8.615 0.01 1 449 358 41 ALA HA H 3.983 0.01 1 450 358 41 ALA HB H 1.549 0.01 1 451 358 41 ALA C C 181.23 0.2 1 452 358 41 ALA CA C 55.62 0.2 1 453 358 41 ALA CB C 18.069 0.2 1 454 358 41 ALA N N 120.266 0.1 1 455 359 42 ALA H H 8.145 0.01 1 456 359 42 ALA HA H 4.162 0.01 1 457 359 42 ALA HB H 1.371 0.01 1 458 359 42 ALA C C 181.244 0.2 1 459 359 42 ALA CA C 54.699 0.2 1 460 359 42 ALA CB C 18.155 0.2 1 461 359 42 ALA N N 119.485 0.1 1 462 360 43 HIS H H 9.731 0.01 1 463 360 43 HIS HA H 4.02 0.01 1 464 360 43 HIS HB2 H 3.143 0.01 2 465 360 43 HIS HB3 H 3.085 0.01 2 466 360 43 HIS HD2 H 7.067 0.01 1 467 360 43 HIS HE1 H 7.682 0.01 1 468 360 43 HIS C C 177.013 0.2 1 469 360 43 HIS CA C 59.487 0.2 1 470 360 43 HIS CB C 32.534 0.2 1 471 360 43 HIS CD2 C 117.961 0.2 1 472 360 43 HIS CE1 C 138.82 0.2 1 473 360 43 HIS N N 125.266 0.1 1 474 361 44 LYS H H 8.33 0.01 1 475 361 44 LYS HA H 3.65 0.01 1 476 361 44 LYS HB2 H 1.736 0.01 2 477 361 44 LYS HB3 H 1.704 0.01 2 478 361 44 LYS HG2 H 1.411 0.01 2 479 361 44 LYS HG3 H 1.311 0.01 2 480 361 44 LYS HD2 H 1.515 0.01 1 481 361 44 LYS HD3 H 1.515 0.01 1 482 361 44 LYS HE2 H 2.852 0.01 1 483 361 44 LYS HE3 H 2.852 0.01 1 484 361 44 LYS C C 178.597 0.2 1 485 361 44 LYS CA C 59 0.2 1 486 361 44 LYS CB C 32.206 0.2 1 487 361 44 LYS CG C 25.164 0.2 1 488 361 44 LYS CD C 28.953 0.2 1 489 361 44 LYS CE C 41.902 0.2 1 490 361 44 LYS N N 117.968 0.1 1 491 362 45 ASP H H 7.382 0.01 1 492 362 45 ASP HA H 4.306 0.01 1 493 362 45 ASP HB2 H 2.641 0.01 2 494 362 45 ASP HB3 H 2.319 0.01 2 495 362 45 ASP C C 177.728 0.2 1 496 362 45 ASP CA C 56.991 0.2 1 497 362 45 ASP CB C 43.878 0.2 1 498 362 45 ASP N N 116.828 0.1 1 499 363 46 GLY H H 7.345 0.01 1 500 363 46 GLY HA2 H 3.881 0.01 2 501 363 46 GLY HA3 H 3.728 0.01 2 502 363 46 GLY C C 174.612 0.2 1 503 363 46 GLY CA C 46.29 0.2 1 504 363 46 GLY N N 103.389 0.1 1 505 364 47 LYS H H 7.705 0.01 1 506 364 47 LYS HA H 4.056 0.01 1 507 364 47 LYS HB2 H 1.724 0.01 2 508 364 47 LYS HB3 H 1.514 0.01 2 509 364 47 LYS HG2 H 1.404 0.01 2 510 364 47 LYS HG3 H 1.166 0.01 2 511 364 47 LYS HD2 H 1.752 0.01 2 512 364 47 LYS HD3 H 1.598 0.01 2 513 364 47 LYS HE2 H 2.985 0.01 2 514 364 47 LYS HE3 H 2.91 0.01 2 515 364 47 LYS C C 177.736 0.2 1 516 364 47 LYS CA C 58.426 0.2 1 517 364 47 LYS CB C 33.973 0.2 1 518 364 47 LYS CG C 25.423 0.2 1 519 364 47 LYS CD C 29.036 0.2 1 520 364 47 LYS CE C 41.813 0.2 1 521 364 47 LYS N N 119.797 0.1 1 522 365 48 LEU H H 9.32 0.01 1 523 365 48 LEU HA H 3.752 0.01 1 524 365 48 LEU HB2 H 1.215 0.01 2 525 365 48 LEU HB3 H 1.129 0.01 2 526 365 48 LEU HG H -0.351 0.01 1 527 365 48 LEU HD1 H 1.113 0.01 2 528 365 48 LEU HD2 H 0.539 0.01 2 529 365 48 LEU C C 174.994 0.2 1 530 365 48 LEU CA C 55.12 0.2 1 531 365 48 LEU CB C 43.5 0.2 1 532 365 48 LEU CG C 25.796 0.2 1 533 365 48 LEU CD1 C 26.219 0.2 2 534 365 48 LEU CD2 C 24.384 0.2 2 535 365 48 LEU N N 124.641 0.1 1 536 366 49 GLN H H 8.615 0.01 1 537 366 49 GLN HA H 4.418 0.01 1 538 366 49 GLN HB2 H 1.872 0.01 2 539 366 49 GLN HB3 H 1.684 0.01 2 540 366 49 GLN HG2 H 2.166 0.01 2 541 366 49 GLN HG3 H 2.087 0.01 2 542 366 49 GLN HE21 H 7.147 0.01 2 543 366 49 GLN HE22 H 6.678 0.01 2 544 366 49 GLN C C 175.142 0.2 1 545 366 49 GLN CA C 53.438 0.2 1 546 366 49 GLN CB C 33.34 0.2 1 547 366 49 GLN CG C 33.783 0.2 1 548 366 49 GLN N N 123.391 0.1 1 549 366 49 GLN NE2 N 113.859 0.1 1 550 367 50 ILE H H 8.336 0.01 1 551 367 50 ILE HA H 3.196 0.01 1 552 367 50 ILE HB H 1.513 0.01 1 553 367 50 ILE HG12 H 1.48 0.01 2 554 367 50 ILE HG13 H 0.629 0.01 2 555 367 50 ILE HG2 H 0.739 0.01 1 556 367 50 ILE HD1 H 0.797 0.01 1 557 367 50 ILE C C 177.797 0.2 1 558 367 50 ILE CA C 63.845 0.2 1 559 367 50 ILE CB C 37.478 0.2 1 560 367 50 ILE CG1 C 28.182 0.2 1 561 367 50 ILE CG2 C 17.391 0.2 1 562 367 50 ILE CD1 C 13.431 0.2 1 563 367 50 ILE N N 119.953 0.1 1 564 368 51 GLY H H 9.07 0.01 1 565 368 51 GLY HA2 H 4.36 0.01 2 566 368 51 GLY HA3 H 3.531 0.01 2 567 368 51 GLY C C 174.161 0.2 1 568 368 51 GLY CA C 44.392 0.2 1 569 368 51 GLY N N 116.828 0.1 1 570 369 52 ASP H H 7.771 0.01 1 571 369 52 ASP HA H 4.472 0.01 1 572 369 52 ASP HB2 H 2.472 0.01 2 573 369 52 ASP HB3 H 2.079 0.01 2 574 369 52 ASP C C 174.62 0.2 1 575 369 52 ASP CA C 55.878 0.2 1 576 369 52 ASP CB C 40.328 0.2 1 577 369 52 ASP N N 121.985 0.1 1 578 370 53 LYS H H 8.234 0.01 1 579 370 53 LYS HA H 4.55 0.01 1 580 370 53 LYS HB2 H 1.572 0.01 2 581 370 53 LYS HB3 H 1.531 0.01 2 582 370 53 LYS HG2 H 0.801 0.01 2 583 370 53 LYS HG3 H 0.618 0.01 2 584 370 53 LYS HD2 H 1.496 0.01 2 585 370 53 LYS HD3 H 1.421 0.01 2 586 370 53 LYS HE2 H 2.805 0.01 2 587 370 53 LYS HE3 H 2.623 0.01 2 588 370 53 LYS C C 176.414 0.2 1 589 370 53 LYS CA C 53.976 0.2 1 590 370 53 LYS CB C 34.984 0.2 1 591 370 53 LYS CG C 24.972 0.2 1 592 370 53 LYS CD C 29.69 0.2 1 593 370 53 LYS CE C 41.489 0.2 1 594 370 53 LYS N N 121.36 0.1 1 595 371 54 LEU H H 8.373 0.01 1 596 371 54 LEU HA H 4.361 0.01 1 597 371 54 LEU HB2 H 1.325 0.01 2 598 371 54 LEU HB3 H 1.06 0.01 2 599 371 54 LEU HG H 1.327 0.01 1 600 371 54 LEU HD1 H 0.703 0.01 2 601 371 54 LEU HD2 H 0.515 0.01 2 602 371 54 LEU C C 174.622 0.2 1 603 371 54 LEU CA C 54 0.2 1 604 371 54 LEU CB C 42.678 0.2 1 605 371 54 LEU CG C 27.334 0.2 1 606 371 54 LEU CD1 C 26.517 0.2 2 607 371 54 LEU CD2 C 24.713 0.2 2 608 371 54 LEU N N 124.954 0.1 1 609 372 55 LEU H H 8.938 0.01 1 610 372 55 LEU HA H 4.185 0.01 1 611 372 55 LEU HB2 H 1.428 0.01 2 612 372 55 LEU HB3 H 1.232 0.01 2 613 372 55 LEU HG H 1.315 0.01 1 614 372 55 LEU HD1 H 0.644 0.01 2 615 372 55 LEU HD2 H 0.622 0.01 2 616 372 55 LEU C C 178.923 0.2 1 617 372 55 LEU CA C 55.465 0.2 1 618 372 55 LEU CB C 42.566 0.2 1 619 372 55 LEU CG C 26.995 0.2 1 620 372 55 LEU CD1 C 25.601 0.2 2 621 372 55 LEU CD2 C 22.674 0.2 2 622 372 55 LEU N N 121.672 0.1 1 623 373 56 ALA H H 7.815 0.01 1 624 373 56 ALA HA H 4.895 0.01 1 625 373 56 ALA HB H 1.141 0.01 1 626 373 56 ALA C C 175.185 0.2 1 627 373 56 ALA CA C 52.335 0.2 1 628 373 56 ALA CB C 22.343 0.2 1 629 373 56 ALA N N 120.266 0.1 1 630 374 57 VAL H H 8.41 0.01 1 631 374 57 VAL HA H 4.801 0.01 1 632 374 57 VAL HB H 1.642 0.01 1 633 374 57 VAL HG1 H 0.75 0.01 2 634 374 57 VAL HG2 H 0.733 0.01 2 635 374 57 VAL C C 173.653 0.2 1 636 374 57 VAL CA C 58.587 0.2 1 637 374 57 VAL CB C 33.536 0.2 1 638 374 57 VAL CG1 C 22.416 0.2 2 639 374 57 VAL CG2 C 19.331 0.2 2 640 374 57 VAL N N 116.984 0.1 1 641 375 58 ASN H H 9.804 0.01 1 642 375 58 ASN HA H 4.308 0.01 1 643 375 58 ASN HB2 H 3.103 0.01 2 644 375 58 ASN HB3 H 2.917 0.01 2 645 375 58 ASN HD21 H 7.955 0.01 2 646 375 58 ASN HD22 H 7.067 0.01 2 647 375 58 ASN C C 174.763 0.2 1 648 375 58 ASN CA C 54.849 0.2 1 649 375 58 ASN CB C 36.205 0.2 1 650 375 58 ASN N N 128.079 0.1 1 651 375 58 ASN ND2 N 111.984 0.1 1 652 376 59 ASN H H 8.547 0.01 1 653 376 59 ASN HA H 4.401 0.01 1 654 376 59 ASN HB2 H 2.844 0.01 1 655 376 59 ASN HB3 H 2.844 0.01 1 656 376 59 ASN HD21 H 7.47 0.01 2 657 376 59 ASN HD22 H 6.824 0.01 2 658 376 59 ASN C C 174.338 0.2 1 659 376 59 ASN CA C 54.05 0.2 1 660 376 59 ASN CB C 37.839 0.2 1 661 376 59 ASN ND2 N 113.234 0.1 1 662 377 60 VAL H H 8.703 0.01 1 663 377 60 VAL HA H 3.884 0.01 1 664 377 60 VAL HB H 2.234 0.01 1 665 377 60 VAL HG1 H 0.878 0.01 2 666 377 60 VAL HG2 H 0.709 0.01 2 667 377 60 VAL C C 175.014 0.2 1 668 377 60 VAL CA C 62.863 0.2 1 669 377 60 VAL CB C 31.711 0.2 1 670 377 60 VAL CG1 C 20.931 0.2 2 671 377 60 VAL CG2 C 20.773 0.2 2 672 377 60 VAL N N 124.173 0.1 1 673 378 61 CYS H H 8.578 0.01 1 674 378 61 CYS HA H 4.028 0.01 1 675 378 61 CYS HB2 H 3.069 0.01 2 676 378 61 CYS HB3 H 2.712 0.01 2 677 378 61 CYS C C 174.857 0.2 1 678 378 61 CYS CA C 60.252 0.2 1 679 378 61 CYS CB C 27.689 0.2 1 680 378 61 CYS N N 127.767 0.1 1 681 379 62 LEU H H 8.138 0.01 1 682 379 62 LEU HA H 4.538 0.01 1 683 379 62 LEU HB2 H 1.542 0.01 2 684 379 62 LEU HB3 H 1.005 0.01 2 685 379 62 LEU HG H 1.513 0.01 1 686 379 62 LEU HD1 H 0.606 0.01 2 687 379 62 LEU HD2 H 0.523 0.01 2 688 379 62 LEU C C 175.872 0.2 1 689 379 62 LEU CA C 53.785 0.2 1 690 379 62 LEU CB C 41.643 0.2 1 691 379 62 LEU CG C 26.714 0.2 1 692 379 62 LEU CD1 C 23.262 0.2 2 693 379 62 LEU CD2 C 26.486 0.2 2 694 379 62 LEU N N 126.517 0.1 1 695 380 63 GLU H H 8.035 0.01 1 696 380 63 GLU HA H 4.31 0.01 1 697 380 63 GLU HB2 H 1.931 0.01 2 698 380 63 GLU HB3 H 1.826 0.01 2 699 380 63 GLU HG2 H 2.289 0.01 2 700 380 63 GLU HG3 H 2.017 0.01 2 701 380 63 GLU C C 174.772 0.2 1 702 380 63 GLU CA C 57.288 0.2 1 703 380 63 GLU CB C 31.346 0.2 1 704 380 63 GLU CG C 38.089 0.2 1 705 380 63 GLU N N 122.61 0.1 1 706 381 64 GLU H H 8.505 0.01 1 707 381 64 GLU HA H 3.5 0.01 1 708 381 64 GLU HB2 H 1.995 0.01 2 709 381 64 GLU HB3 H 1.919 0.01 2 710 381 64 GLU HG2 H 2.202 0.01 2 711 381 64 GLU HG3 H 1.964 0.01 2 712 381 64 GLU C C 175.032 0.2 1 713 381 64 GLU CA C 56.09 0.2 1 714 381 64 GLU CB C 26.629 0.2 1 715 381 64 GLU CG C 35.555 0.2 1 716 381 64 GLU N N 121.829 0.1 1 717 382 65 VAL H H 8.498 0.01 1 718 382 65 VAL HA H 4.768 0.01 1 719 382 65 VAL HB H 2.282 0.01 1 720 382 65 VAL HG1 H 0.688 0.01 2 721 382 65 VAL HG2 H 0.587 0.01 2 722 382 65 VAL C C 176.703 0.2 1 723 382 65 VAL CA C 58.461 0.2 1 724 382 65 VAL CB C 34.29 0.2 1 725 382 65 VAL CG1 C 21.73 0.2 2 726 382 65 VAL CG2 C 17.969 0.2 2 727 382 65 VAL N N 113.078 0.1 1 728 383 66 THR H H 8.578 0.01 1 729 383 66 THR HA H 4.522 0.01 1 730 383 66 THR HB H 4.724 0.01 1 731 383 66 THR HG2 H 1.21 0.01 1 732 383 66 THR C C 175.037 0.2 1 733 383 66 THR CA C 61.408 0.2 1 734 383 66 THR CB C 70.783 0.2 1 735 383 66 THR CG2 C 21.772 0.2 1 736 383 66 THR N N 110.89 0.1 1 737 384 67 HIS H H 9.687 0.01 1 738 384 67 HIS HA H 3.757 0.01 1 739 384 67 HIS HB2 H 3.388 0.01 2 740 384 67 HIS HB3 H 2.995 0.01 2 741 384 67 HIS HD2 H 6.578 0.01 1 742 384 67 HIS HE1 H 7.682 0.01 1 743 384 67 HIS C C 177.03 0.2 1 744 384 67 HIS CA C 61.175 0.2 1 745 384 67 HIS CB C 28.806 0.2 1 746 384 67 HIS CD2 C 127.599 0.2 1 747 384 67 HIS CE1 C 137.206 0.2 1 748 384 67 HIS N N 121.516 0.1 1 749 385 68 GLU H H 8.733 0.01 1 750 385 68 GLU HA H 3.797 0.01 1 751 385 68 GLU HB2 H 1.973 0.01 2 752 385 68 GLU HB3 H 1.814 0.01 2 753 385 68 GLU HG2 H 2.321 0.01 2 754 385 68 GLU HG3 H 2.176 0.01 2 755 385 68 GLU C C 179.56 0.2 1 756 385 68 GLU CA C 60.12 0.2 1 757 385 68 GLU CB C 28.88 0.2 1 758 385 68 GLU CG C 36.927 0.2 1 759 385 68 GLU N N 114.797 0.1 1 760 386 69 GLU H H 7.764 0.01 1 761 386 69 GLU HA H 3.778 0.01 1 762 386 69 GLU HB2 H 2.25 0.01 2 763 386 69 GLU HB3 H 1.724 0.01 2 764 386 69 GLU HG2 H 2.211 0.01 2 765 386 69 GLU HG3 H 2.111 0.01 2 766 386 69 GLU C C 179.757 0.2 1 767 386 69 GLU CA C 59.327 0.2 1 768 386 69 GLU CB C 30.028 0.2 1 769 386 69 GLU CG C 37.706 0.2 1 770 386 69 GLU N N 120.578 0.1 1 771 387 70 ALA H H 7.823 0.01 1 772 387 70 ALA HA H 3.746 0.01 1 773 387 70 ALA HB H 1.128 0.01 1 774 387 70 ALA C C 178.278 0.2 1 775 387 70 ALA CA C 55.025 0.2 1 776 387 70 ALA CB C 18.283 0.2 1 777 387 70 ALA N N 122.766 0.1 1 778 388 71 VAL H H 8.234 0.01 1 779 388 71 VAL HA H 2.966 0.01 1 780 388 71 VAL HB H 1.908 0.01 1 781 388 71 VAL HG1 H 0.707 0.01 2 782 388 71 VAL HG2 H 0.546 0.01 2 783 388 71 VAL C C 177.857 0.2 1 784 388 71 VAL CA C 67.534 0.2 1 785 388 71 VAL CB C 31.787 0.2 1 786 388 71 VAL CG1 C 21.945 0.2 2 787 388 71 VAL CG2 C 24.502 0.2 2 788 388 71 VAL N N 117.453 0.1 1 789 389 72 THR H H 8.241 0.01 1 790 389 72 THR HA H 3.575 0.01 1 791 389 72 THR HB H 4.007 0.01 1 792 389 72 THR HG2 H 1.071 0.01 1 793 389 72 THR C C 175.951 0.2 1 794 389 72 THR CA C 66.988 0.2 1 795 389 72 THR CB C 68.65 0.2 1 796 389 72 THR CG2 C 21.581 0.2 1 797 389 72 THR N N 115.578 0.1 1 798 390 73 ALA H H 7.61 0.01 1 799 390 73 ALA HA H 3.952 0.01 1 800 390 73 ALA HB H 1.267 0.01 1 801 390 73 ALA C C 179.566 0.2 1 802 390 73 ALA CA C 54.876 0.2 1 803 390 73 ALA CB C 18.158 0.2 1 804 390 73 ALA N N 121.672 0.1 1 805 391 74 LEU H H 7.8 0.01 1 806 391 74 LEU HA H 3.795 0.01 1 807 391 74 LEU HB2 H 1.783 0.01 2 808 391 74 LEU HB3 H 0.998 0.01 2 809 391 74 LEU HG H 1.535 0.01 1 810 391 74 LEU HD1 H 0.686 0.01 2 811 391 74 LEU HD2 H 0.639 0.01 2 812 391 74 LEU C C 178.991 0.2 1 813 391 74 LEU CA C 57.626 0.2 1 814 391 74 LEU CB C 42.266 0.2 1 815 391 74 LEU CG C 28.077 0.2 1 816 391 74 LEU CD1 C 23.956 0.2 2 817 391 74 LEU CD2 C 26.473 0.2 2 818 391 74 LEU N N 115.734 0.1 1 819 392 75 LYS H H 8.498 0.01 1 820 392 75 LYS HA H 4.148 0.01 1 821 392 75 LYS HB2 H 1.72 0.01 1 822 392 75 LYS HB3 H 1.72 0.01 1 823 392 75 LYS HG2 H 1.532 0.01 2 824 392 75 LYS HG3 H 1.282 0.01 2 825 392 75 LYS HD2 H 1.51 0.01 2 826 392 75 LYS HD3 H 1.434 0.01 2 827 392 75 LYS HE2 H 2.812 0.01 2 828 392 75 LYS HE3 H 2.728 0.01 2 829 392 75 LYS C C 178.342 0.2 1 830 392 75 LYS CA C 58.529 0.2 1 831 392 75 LYS CB C 32.717 0.2 1 832 392 75 LYS CG C 25.842 0.2 1 833 392 75 LYS CD C 29.407 0.2 1 834 392 75 LYS CE C 41.976 0.2 1 835 392 75 LYS N N 119.641 0.1 1 836 393 76 ASN H H 7.646 0.01 1 837 393 76 ASN HA H 4.819 0.01 1 838 393 76 ASN HB2 H 2.835 0.01 2 839 393 76 ASN HB3 H 2.697 0.01 2 840 393 76 ASN HD21 H 7.632 0.01 2 841 393 76 ASN HD22 H 6.795 0.01 2 842 393 76 ASN C C 175.178 0.2 1 843 393 76 ASN CA C 52.587 0.2 1 844 393 76 ASN CB C 36.972 0.2 1 845 393 76 ASN N N 120.11 0.1 1 846 393 76 ASN ND2 N 112.14 0.1 1 847 394 77 THR H H 7.492 0.01 1 848 394 77 THR HA H 4.299 0.01 1 849 394 77 THR HB H 4.122 0.01 1 850 394 77 THR HG2 H 1.129 0.01 1 851 394 77 THR C C 174.593 0.2 1 852 394 77 THR CA C 60.044 0.2 1 853 394 77 THR CB C 72.015 0.2 1 854 394 77 THR CG2 C 22.295 0.2 1 855 394 77 THR N N 110.198 0.1 1 856 395 78 SER H H 8.344 0.01 1 857 395 78 SER HA H 4.384 0.01 1 858 395 78 SER HB2 H 3.767 0.01 1 859 395 78 SER HB3 H 3.767 0.01 1 860 395 78 SER C C 172.696 0.2 1 861 395 78 SER CA C 57.504 0.2 1 862 395 78 SER CB C 64.027 0.2 1 863 395 78 SER N N 115.578 0.1 1 864 396 79 ASP H H 8.329 0.01 1 865 396 79 ASP HA H 4.03 0.01 1 866 396 79 ASP HB2 H 2.436 0.01 1 867 396 79 ASP HB3 H 2.436 0.01 1 868 396 79 ASP C C 175.068 0.2 1 869 396 79 ASP CA C 56.89 0.2 1 870 396 79 ASP CB C 40.302 0.2 1 871 396 79 ASP N N 117.766 0.1 1 872 397 80 PHE H H 7.756 0.01 1 873 397 80 PHE HA H 4.891 0.01 1 874 397 80 PHE HB2 H 2.862 0.01 2 875 397 80 PHE HB3 H 2.591 0.01 2 876 397 80 PHE HD1 H 7.214 0.01 3 877 397 80 PHE HD2 H 7.214 0.01 3 878 397 80 PHE HE1 H 7.007 0.01 3 879 397 80 PHE HE2 H 7.007 0.01 3 880 397 80 PHE HZ H 7.175 0.01 1 881 397 80 PHE C C 175.074 0.2 1 882 397 80 PHE CA C 56.767 0.2 1 883 397 80 PHE CB C 40.077 0.2 1 884 397 80 PHE CD1 C 131.341 0.2 3 885 397 80 PHE CD2 C 131.341 0.2 3 886 397 80 PHE CE1 C 131.66 0.2 3 887 397 80 PHE CE2 C 131.66 0.2 3 888 397 80 PHE CZ C 129.77 0.2 1 889 397 80 PHE N N 117.766 0.1 1 890 398 81 VAL H H 8.975 0.01 1 891 398 81 VAL HA H 4.329 0.01 1 892 398 81 VAL HB H 1.727 0.01 1 893 398 81 VAL HG1 H 0.821 0.01 2 894 398 81 VAL HG2 H 0.773 0.01 2 895 398 81 VAL C C 173.519 0.2 1 896 398 81 VAL CA C 61.422 0.2 1 897 398 81 VAL CB C 34.47 0.2 1 898 398 81 VAL CG1 C 22.066 0.2 2 899 398 81 VAL CG2 C 22.265 0.2 2 900 398 81 VAL N N 123.547 0.1 1 901 399 82 TYR H H 8.711 0.01 1 902 399 82 TYR HA H 4.895 0.01 1 903 399 82 TYR HB2 H 2.951 0.01 2 904 399 82 TYR HB3 H 2.746 0.01 2 905 399 82 TYR HD1 H 7.024 0.01 3 906 399 82 TYR HD2 H 7.024 0.01 3 907 399 82 TYR HE1 H 6.631 0.01 3 908 399 82 TYR HE2 H 6.631 0.01 3 909 399 82 TYR C C 175.994 0.2 1 910 399 82 TYR CA C 56.847 0.2 1 911 399 82 TYR CB C 38.647 0.2 1 912 399 82 TYR CD1 C 133.375 0.2 3 913 399 82 TYR CD2 C 133.375 0.2 3 914 399 82 TYR CE1 C 117.615 0.2 3 915 399 82 TYR CE2 C 117.615 0.2 3 916 399 82 TYR N N 125.266 0.1 1 917 400 83 LEU H H 9.386 0.01 1 918 400 83 LEU HA H 4.947 0.01 1 919 400 83 LEU HB2 H 1.633 0.01 2 920 400 83 LEU HB3 H 1.096 0.01 2 921 400 83 LEU HG H 1.509 0.01 1 922 400 83 LEU HD1 H 0.73 0.01 2 923 400 83 LEU HD2 H 0.648 0.01 2 924 400 83 LEU C C 175.47 0.2 1 925 400 83 LEU CA C 53.328 0.2 1 926 400 83 LEU CB C 44.374 0.2 1 927 400 83 LEU CG C 26.37 0.2 1 928 400 83 LEU CD1 C 24.254 0.2 2 929 400 83 LEU CD2 C 26.522 0.2 2 930 400 83 LEU N N 125.891 0.1 1 931 401 84 LYS H H 8.204 0.01 1 932 401 84 LYS HA H 4.956 0.01 1 933 401 84 LYS HB2 H 1.624 0.01 1 934 401 84 LYS HB3 H 1.624 0.01 1 935 401 84 LYS HG2 H 1.406 0.01 2 936 401 84 LYS HG3 H 1.152 0.01 2 937 401 84 LYS HD2 H 1.485 0.01 1 938 401 84 LYS HD3 H 1.485 0.01 1 939 401 84 LYS HE2 H 2.768 0.01 1 940 401 84 LYS HE3 H 2.768 0.01 1 941 401 84 LYS C C 175.87 0.2 1 942 401 84 LYS CA C 55.628 0.2 1 943 401 84 LYS CB C 34.332 0.2 1 944 401 84 LYS CG C 25.293 0.2 1 945 401 84 LYS CD C 29.226 0.2 1 946 401 84 LYS CE C 41.833 0.2 1 947 401 84 LYS N N 123.704 0.1 1 948 402 85 VAL H H 8.791 0.01 1 949 402 85 VAL HA H 5.067 0.01 1 950 402 85 VAL HB H 1.759 0.01 1 951 402 85 VAL HG1 H 0.629 0.01 2 952 402 85 VAL HG2 H 0.566 0.01 2 953 402 85 VAL C C 174.365 0.2 1 954 402 85 VAL CA C 59.459 0.2 1 955 402 85 VAL CB C 36 0.2 1 956 402 85 VAL CG1 C 21.346 0.2 2 957 402 85 VAL CG2 C 20.202 0.2 2 958 402 85 VAL N N 121.516 0.1 1 959 403 86 ALA H H 9.07 0.01 1 960 403 86 ALA HA H 4.716 0.01 1 961 403 86 ALA HB H 1.235 0.01 1 962 403 86 ALA C C 176.458 0.2 1 963 403 86 ALA CA C 50.39 0.2 1 964 403 86 ALA CB C 21.205 0.2 1 965 403 86 ALA N N 126.517 0.1 1 966 404 87 LYS H H 8.52 0.01 1 967 404 87 LYS HA H 4.648 0.01 1 968 404 87 LYS HB2 H 1.737 0.01 2 969 404 87 LYS HB3 H 1.583 0.01 2 970 404 87 LYS HG2 H 1.412 0.01 1 971 404 87 LYS HG3 H 1.412 0.01 1 972 404 87 LYS HD2 H 1.407 0.01 1 973 404 87 LYS HD3 H 1.407 0.01 1 974 404 87 LYS HE2 H 2.845 0.01 1 975 404 87 LYS HE3 H 2.845 0.01 1 976 404 87 LYS C C 175.187 0.2 1 977 404 87 LYS CA C 53.058 0.2 1 978 404 87 LYS CB C 31.499 0.2 1 979 404 87 LYS CG C 24.744 0.2 1 980 404 87 LYS CD C 25.218 0.2 1 981 404 87 LYS CE C 41.572 0.2 1 982 404 87 LYS N N 124.641 0.1 1 983 405 88 PRO HA H 4.465 0.01 1 984 405 88 PRO HB2 H 2.236 0.01 2 985 405 88 PRO HB3 H 1.832 0.01 2 986 405 88 PRO HG2 H 1.958 0.01 1 987 405 88 PRO HG3 H 1.958 0.01 1 988 405 88 PRO HD2 H 3.888 0.01 2 989 405 88 PRO HD3 H 3.553 0.01 2 990 405 88 PRO C C 177.355 0.2 1 991 405 88 PRO CA C 63.329 0.2 1 992 405 88 PRO CB C 31.905 0.2 1 993 405 88 PRO CG C 27.622 0.2 1 994 405 88 PRO CD C 51.092 0.2 1 995 406 89 THR H H 8.287 0.01 1 996 406 89 THR HA H 4.213 0.01 1 997 406 89 THR HB H 4.124 0.01 1 998 406 89 THR HG2 H 1.113 0.01 1 999 406 89 THR C C 175.322 0.2 1 1000 406 89 THR CA C 61.881 0.2 1 1001 406 89 THR CB C 69.765 0.2 1 1002 406 89 THR CG2 C 21.412 0.2 1 1003 406 89 THR N N 114.178 0.1 1 1004 407 90 GLY H H 8.336 0.01 1 1005 407 90 GLY HA2 H 3.895 0.01 2 1006 407 90 GLY HA3 H 3.876 0.01 2 1007 407 90 GLY C C 174.177 0.2 1 1008 407 90 GLY CA C 45.103 0.2 1 1009 407 90 GLY N N 110.89 0.1 1 1010 408 91 SER H H 8.131 0.01 1 1011 408 91 SER HA H 4.244 0.01 1 1012 408 91 SER HB2 H 3.645 0.01 1 1013 408 91 SER HB3 H 3.645 0.01 1 1014 408 91 SER C C 174.472 0.2 1 1015 408 91 SER CA C 58.223 0.2 1 1016 408 91 SER CB C 63.594 0.2 1 1017 408 91 SER N N 115.265 0.1 1 1018 409 92 HIS H H 8.395 0.01 1 1019 409 92 HIS HA H 4.497 0.01 1 1020 409 92 HIS HB2 H 2.985 0.01 2 1021 409 92 HIS HB3 H 2.904 0.01 2 1022 409 92 HIS C C 174.528 0.2 1 1023 409 92 HIS CA C 55.665 0.2 1 1024 409 92 HIS CB C 29.789 0.2 1 1025 409 92 HIS N N 120.578 0.1 1 1026 410 93 HIS H H 8.52 0.01 1 1027 410 93 HIS HA H 4.47 0.01 1 1028 410 93 HIS HB2 H 2.975 0.01 2 1029 410 93 HIS HB3 H 2.898 0.01 2 1030 410 93 HIS C C 173.781 0.2 1 1031 410 93 HIS CA C 55.721 0.2 1 1032 410 93 HIS CB C 29.636 0.2 1 1033 410 93 HIS N N 120.578 0.1 1 1034 411 94 HIS H H 8.16 0.01 1 1035 411 94 HIS HA H 4.296 0.01 1 1036 411 94 HIS HB2 H 3.083 0.01 2 1037 411 94 HIS HB3 H 2.954 0.01 2 1038 411 94 HIS C C 178.977 0.2 1 1039 411 94 HIS CA C 57.223 0.2 1 1040 411 94 HIS CB C 29.822 0.2 1 1041 411 94 HIS N N 125.178 0.1 1 stop_ save_ save_Complex_Shifts_2 _Saveframe_category assigned_chemical_shifts _Details 'File includes shifts for hDlg (Chain1) and for E6 (Chain2).' loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name peptide _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 1 141 1 PCA H H 7.82 0.01 1 2 141 1 PCA HA H 4.278 0.01 1 3 141 1 PCA HB2 H 2.436 0.01 2 4 141 1 PCA HB3 H 1.951 0.01 2 5 141 1 PCA HG2 H 2.293 0.01 1 6 141 1 PCA HG3 H 2.293 0.01 1 7 141 1 PCA C C 177.884 0.2 1 8 141 1 PCA CA C 59.317 0.2 1 9 141 1 PCA CB C 27.89 0.2 1 10 141 1 PCA CG C 31.922 0.2 1 11 141 1 PCA CD C 177.617 0.2 1 12 141 1 PCA N N 125.431 0.1 1 13 142 2 ARG H H 8.454 0.01 1 14 142 2 ARG HA H 4.272 0.01 1 15 142 2 ARG HB2 H 1.764 0.01 2 16 142 2 ARG HB3 H 1.684 0.01 2 17 142 2 ARG HG2 H 1.53 0.01 2 18 142 2 ARG HG3 H 1.51 0.01 2 19 142 2 ARG HD2 H 3.088 0.01 1 20 142 2 ARG HD3 H 3.088 0.01 1 21 142 2 ARG C C 176.623 0.2 1 22 142 2 ARG CA C 56.386 0.2 1 23 142 2 ARG CB C 30.571 0.2 1 24 142 2 ARG CG C 27.056 0.2 1 25 142 2 ARG CD C 43.163 0.2 1 26 142 2 ARG N N 121.216 0.1 1 27 143 3 THR H H 8.136 0.01 1 28 143 3 THR HA H 4.209 0.01 1 29 143 3 THR HB H 4.08 0.01 1 30 143 3 THR HG2 H 1.086 0.01 1 31 143 3 THR C C 174.326 0.2 1 32 143 3 THR CA C 61.631 0.2 1 33 143 3 THR CB C 69.826 0.2 1 34 143 3 THR CG2 C 21.551 0.2 1 35 143 3 THR N N 115.459 0.1 1 36 144 4 ARG H H 8.306 0.01 1 37 144 4 ARG HA H 4.219 0.01 1 38 144 4 ARG HB2 H 1.734 0.01 2 39 144 4 ARG HB3 H 1.644 0.01 2 40 144 4 ARG HG2 H 1.505 0.01 1 41 144 4 ARG HG3 H 1.505 0.01 1 42 144 4 ARG HD2 H 3.085 0.01 1 43 144 4 ARG HD3 H 3.085 0.01 1 44 144 4 ARG C C 175.965 0.2 1 45 144 4 ARG CA C 55.942 0.2 1 46 144 4 ARG CB C 30.738 0.2 1 47 144 4 ARG CG C 26.978 0.2 1 48 144 4 ARG CD C 43.222 0.2 1 49 144 4 ARG N N 123.473 0.1 1 50 145 5 GLN H H 8.375 0.01 1 51 145 5 GLN HA H 4.183 0.01 1 52 145 5 GLN HB2 H 1.957 0.01 2 53 145 5 GLN HB3 H 1.867 0.01 2 54 145 5 GLN HG2 H 2.238 0.01 1 55 145 5 GLN HG3 H 2.238 0.01 1 56 145 5 GLN HE21 H 7.447 0.01 2 57 145 5 GLN HE22 H 6.77 0.01 2 58 145 5 GLN C C 175.682 0.2 1 59 145 5 GLN CA C 55.808 0.2 1 60 145 5 GLN CB C 29.425 0.2 1 61 145 5 GLN CG C 33.681 0.2 1 62 145 5 GLN CD C 180.462 0.2 1 63 145 5 GLN N N 122.452 0.1 1 64 145 5 GLN NE2 N 112.62 0.1 1 65 146 6 ARG H H 8.319 0.01 1 66 146 6 ARG HA H 4.257 0.01 1 67 146 6 ARG HB2 H 1.724 0.01 2 68 146 6 ARG HB3 H 1.59 0.01 2 69 146 6 ARG HG2 H 1.508 0.01 2 70 146 6 ARG HG3 H 1.451 0.01 2 71 146 6 ARG HD2 H 3.126 0.01 2 72 146 6 ARG HD3 H 2.977 0.01 2 73 146 6 ARG HE H 7.167 0.01 1 74 146 6 ARG C C 175.682 0.2 1 75 146 6 ARG CA C 55.21 0.2 1 76 146 6 ARG CB C 31.169 0.2 1 77 146 6 ARG CG C 26.978 0.2 1 78 146 6 ARG CD C 43.118 0.2 1 79 146 6 ARG CZ C 159.566 0.2 1 80 146 6 ARG N N 122.773 0.1 1 81 146 6 ARG NE N 84.558 0.1 1 82 147 7 ASN H H 8.791 0.01 1 83 147 7 ASN HA H 4.551 0.01 1 84 147 7 ASN HB2 H 2.258 0.01 2 85 147 7 ASN HB3 H 2.083 0.01 2 86 147 7 ASN HD21 H 7.13 0.01 2 87 147 7 ASN HD22 H 6.65 0.01 2 88 147 7 ASN C C 173.808 0.2 1 89 147 7 ASN CA C 53.528 0.2 1 90 147 7 ASN CB C 39.536 0.2 1 91 147 7 ASN CG C 176.517 0.2 1 92 147 7 ASN N N 121.12 0.1 1 93 147 7 ASN ND2 N 112.22 0.1 1 94 148 8 GLU H H 7.825 0.01 1 95 148 8 GLU HA H 5.17 0.01 1 96 148 8 GLU HB2 H 1.784 0.01 2 97 148 8 GLU HB3 H 1.712 0.01 2 98 148 8 GLU HG2 H 1.937 0.01 1 99 148 8 GLU HG3 H 1.937 0.01 1 100 148 8 GLU C C 175.881 0.2 1 101 148 8 GLU CA C 54.958 0.2 1 102 148 8 GLU CB C 32.946 0.2 1 103 148 8 GLU CG C 36.392 0.2 1 104 148 8 GLU N N 121.441 0.1 1 105 149 9 THR H H 8.817 0.01 1 106 149 9 THR HA H 4.49 0.01 1 107 149 9 THR HB H 3.485 0.01 1 108 149 9 THR HG2 H 1.123 0.01 1 109 149 9 THR C C 172.841 0.2 1 110 149 9 THR CA C 62.492 0.2 1 111 149 9 THR CB C 70.324 0.2 1 112 149 9 THR CG2 C 22.249 0.2 1 113 149 9 THR N N 120.691 0.1 1 114 150 10 GLN H H 8.621 0.01 1 115 150 10 GLN HA H 4.54 0.01 1 116 150 10 GLN HB2 H 1.81 0.01 2 117 150 10 GLN HB3 H 1.766 0.01 2 118 150 10 GLN HG2 H 2.138 0.01 2 119 150 10 GLN HG3 H 2.024 0.01 2 120 150 10 GLN HE21 H 7.762 0.01 2 121 150 10 GLN HE22 H 6.668 0.01 2 122 150 10 GLN C C 174.494 0.2 1 123 150 10 GLN CA C 56.397 0.2 1 124 150 10 GLN CB C 29.409 0.2 1 125 150 10 GLN CG C 33.693 0.2 1 126 150 10 GLN CD C 180.162 0.2 1 127 150 10 GLN N N 128.48 0.1 1 128 150 10 GLN NE2 N 112.466 0.1 1 129 151 11 VAL H H 8.865 0.01 1 130 151 11 VAL HA H 4.179 0.01 1 131 151 11 VAL HB H 1.867 0.01 1 132 151 11 VAL HG1 H 0.52 0.01 2 133 151 11 VAL HG2 H -0.156 0.01 2 134 151 11 VAL C C 180.853 0.2 1 135 151 11 VAL CA C 61.31 0.2 1 136 151 11 VAL CB C 33.968 0.2 1 137 151 11 VAL CG1 C 21.576 0.2 2 138 151 11 VAL CG2 C 18.837 0.2 2 139 151 11 VAL N N 125.66 0.1 1 stop_ save_