data_25536 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; MDMX-057 ; _BMRB_accession_number 25536 _BMRB_flat_file_name bmr25536.str _Entry_type original _Submission_date 2015-03-17 _Accession_date 2015-03-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Grace Christy R. . 2 Kriwacki Richard W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 580 "13C chemical shifts" 413 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-25 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25546 MDMX-295 stop_ _Original_release_date 2016-01-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Monitoring ligand induced protein ordering in drug discovery ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Grace Christy . . 2 Kriwacki Richard . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MDMX-057 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_CM7 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 10160.976 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; QINQVRPKLPLLKILHAAGA QGEMFTVKEVMHYLGQYIMV KQLYDQQEQHMVYCGGDLLG ELLGRQSFSVKDPSPLYDML RKNLVTLAT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 23 GLN 2 24 ILE 3 25 ASN 4 26 GLN 5 27 VAL 6 28 ARG 7 29 PRO 8 30 LYS 9 31 LEU 10 32 PRO 11 33 LEU 12 34 LEU 13 35 LYS 14 36 ILE 15 37 LEU 16 38 HIS 17 39 ALA 18 40 ALA 19 41 GLY 20 42 ALA 21 43 GLN 22 44 GLY 23 45 GLU 24 46 MET 25 47 PHE 26 48 THR 27 49 VAL 28 50 LYS 29 51 GLU 30 52 VAL 31 53 MET 32 54 HIS 33 55 TYR 34 56 LEU 35 57 GLY 36 58 GLN 37 59 TYR 38 60 ILE 39 61 MET 40 62 VAL 41 63 LYS 42 64 GLN 43 65 LEU 44 66 TYR 45 67 ASP 46 68 GLN 47 69 GLN 48 70 GLU 49 71 GLN 50 72 HIS 51 73 MET 52 74 VAL 53 75 TYR 54 76 CYS 55 77 GLY 56 78 GLY 57 79 ASP 58 80 LEU 59 81 LEU 60 82 GLY 61 83 GLU 62 84 LEU 63 85 LEU 64 86 GLY 65 87 ARG 66 88 GLN 67 89 SER 68 90 PHE 69 91 SER 70 92 VAL 71 93 LYS 72 94 ASP 73 95 PRO 74 96 SER 75 97 PRO 76 98 LEU 77 99 TYR 78 100 ASP 79 101 MET 80 102 LEU 81 103 ARG 82 104 LYS 83 105 ASN 84 106 LEU 85 107 VAL 86 108 THR 87 109 LEU 88 110 ALA 89 111 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CM7 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CM7 (N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide)" _BMRB_code CM7 _PDB_code CM7 _Molecular_mass 628.705 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C01 C01 C . 0 . ? C02 C02 C . 0 . ? C03 C03 C . 0 . ? C04 C04 C . 0 . ? N05 N05 N . 0 . ? C06 C06 C . 0 . ? C07 C07 C . 0 . ? S08 S08 S . 0 . ? O09 O09 O . 0 . ? O10 O10 O . 0 . ? N11 N11 N . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? O20 O20 O . 0 . ? N21 N21 N . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? O31 O31 O . 0 . ? C32 C32 C . 0 . ? N33 N33 N . 0 . ? C34 C34 C . 0 . ? C35 C35 C . 0 . ? C36 C36 C . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? C40 C40 C . 0 . ? C41 C41 C . 0 . ? F42 F42 F . 0 . ? F43 F43 F . 0 . ? F44 F44 F . 0 . ? H011 H011 H . 0 . ? H012 H012 H . 0 . ? H013 H013 H . 0 . ? H021 H021 H . 0 . ? H022 H022 H . 0 . ? H04 H04 H . 0 . ? H061 H061 H . 0 . ? H062 H062 H . 0 . ? H071 H071 H . 0 . ? H072 H072 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H123 H123 H . 0 . ? H14 H14 H . 0 . ? H16 H16 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H231 H231 H . 0 . ? H232 H232 H . 0 . ? H30 H30 H . 0 . ? H25 H25 H . 0 . ? H29 H29 H . 0 . ? H26 H26 H . 0 . ? H27 H27 H . 0 . ? H28 H28 H . 0 . ? H31 H31 H . 0 . ? H321 H321 H . 0 . ? H322 H322 H . 0 . ? H33 H33 H . 0 . ? H341 H341 H . 0 . ? H342 H342 H . 0 . ? H36 H36 H . 0 . ? H40 H40 H . 0 . ? H37 H37 H . 0 . ? H38 H38 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 C01 C02 ? ? SING C02 C03 ? ? DOUB C03 C04 ? ? SING C03 C17 ? ? SING C04 N05 ? ? SING N05 C06 ? ? SING N05 C18 ? ? SING C06 C07 ? ? SING C07 S08 ? ? DOUB S08 O09 ? ? DOUB S08 O10 ? ? SING S08 N11 ? ? SING N11 C12 ? ? SING N11 C13 ? ? SING C13 C14 ? ? DOUB C13 C18 ? ? DOUB C14 C15 ? ? SING C15 C16 ? ? SING C15 C19 ? ? DOUB C16 C17 ? ? SING C17 C18 ? ? DOUB C19 O20 ? ? SING C19 N21 ? ? SING N21 C22 ? ? SING C22 C23 ? ? SING C22 C30 ? ? SING C23 C24 ? ? SING C24 C25 ? ? DOUB C24 C29 ? ? DOUB C25 C26 ? ? SING C26 C27 ? ? DOUB C27 C28 ? ? SING C28 C29 ? ? SING C30 O31 ? ? SING C30 C32 ? ? SING C32 N33 ? ? SING N33 C34 ? ? SING C34 C35 ? ? SING C35 C36 ? ? DOUB C35 C40 ? ? DOUB C36 C37 ? ? SING C37 C38 ? ? DOUB C38 C39 ? ? SING C39 C40 ? ? SING C39 C41 ? ? SING C41 F42 ? ? SING C41 F43 ? ? SING C41 F44 ? ? SING C01 H011 ? ? SING C01 H012 ? ? SING C01 H013 ? ? SING C02 H021 ? ? SING C02 H022 ? ? SING C04 H04 ? ? SING C06 H061 ? ? SING C06 H062 ? ? SING C07 H071 ? ? SING C07 H072 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C12 H123 ? ? SING C14 H14 ? ? SING C16 H16 ? ? SING N21 H21 ? ? SING C22 H22 ? ? SING C23 H231 ? ? SING C23 H232 ? ? SING C30 H30 ? ? SING C25 H25 ? ? SING C29 H29 ? ? SING C26 H26 ? ? SING C27 H27 ? ? SING C28 H28 ? ? SING O31 H31 ? ? SING C32 H321 ? ? SING C32 H322 ? ? SING N33 H33 ? ? SING C34 H341 ? ? SING C34 H342 ? ? SING C36 H36 ? ? SING C40 H40 ? ? SING C37 H37 ? ? SING C38 H38 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . BL21(DE3) $entity_CM7 'chemical synthesis' . . . . . 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 $entity_1 0.5 mM '[U-100% 13C; U-100% 15N]' $entity_CM7 0.6 mM 'natural abundance' NaCl 200 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_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_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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' 200 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 23 1 GLN H H 8.505 0.02 1 2 23 1 GLN HA H 4.313 0.02 1 3 23 1 GLN HB2 H 2.046 0.02 2 4 23 1 GLN HB3 H 1.911 0.02 2 5 23 1 GLN HG2 H 2.282 0.02 1 6 23 1 GLN HG3 H 2.282 0.02 1 7 23 1 GLN C C 175.792 0.3 1 8 23 1 GLN CA C 56.257 0.3 1 9 23 1 GLN CB C 29.689 0.3 1 10 23 1 GLN CG C 34.208 0.3 1 11 23 1 GLN N N 121.638 0.3 1 12 24 2 ILE H H 8.119 0.02 1 13 24 2 ILE HA H 4.147 0.02 1 14 24 2 ILE HB H 1.795 0.02 1 15 24 2 ILE HG12 H 1.384 0.02 2 16 24 2 ILE HG13 H 1.111 0.02 2 17 24 2 ILE HG2 H 0.857 0.02 1 18 24 2 ILE HD1 H 0.79 0.02 1 19 24 2 ILE C C 175.65 0.3 1 20 24 2 ILE CA C 61.342 0.3 1 21 24 2 ILE CB C 39.067 0.3 1 22 24 2 ILE CG1 C 27.487 0.3 1 23 24 2 ILE CG2 C 18.004 0.3 1 24 24 2 ILE CD1 C 13.336 0.3 1 25 24 2 ILE N N 120.668 0.3 1 26 25 3 ASN H H 8.446 0.02 1 27 25 3 ASN HA H 4.704 0.02 1 28 25 3 ASN HB2 H 2.781 0.02 2 29 25 3 ASN HB3 H 2.726 0.02 2 30 25 3 ASN HD21 H 7.523 0.02 1 31 25 3 ASN HD22 H 6.866 0.02 1 32 25 3 ASN C C 174.775 0.3 1 33 25 3 ASN CA C 53.73 0.3 1 34 25 3 ASN CB C 39.406 0.3 1 35 25 3 ASN N N 122.032 0.3 1 36 25 3 ASN ND2 N 112.02 0.3 1 37 26 4 GLN H H 8.215 0.02 1 38 26 4 GLN HA H 4.587 0.02 1 39 26 4 GLN HB2 H 1.878 0.02 2 40 26 4 GLN HB3 H 1.835 0.02 2 41 26 4 GLN HG2 H 2.235 0.02 2 42 26 4 GLN HG3 H 2.002 0.02 2 43 26 4 GLN HE21 H 7.25 0.02 1 44 26 4 GLN HE22 H 6.619 0.02 1 45 26 4 GLN C C 175.291 0.3 1 46 26 4 GLN CA C 55.702 0.3 1 47 26 4 GLN CB C 32.258 0.3 1 48 26 4 GLN CG C 35.045 0.3 1 49 26 4 GLN N N 118.655 0.3 1 50 26 4 GLN NE2 N 110.702 0.3 1 51 27 5 VAL H H 9.417 0.02 1 52 27 5 VAL HA H 4.867 0.02 1 53 27 5 VAL HB H 1.824 0.02 1 54 27 5 VAL HG1 H 0.765 0.02 2 55 27 5 VAL HG2 H 0.706 0.02 2 56 27 5 VAL C C 173.9 0.3 1 57 27 5 VAL CA C 59.116 0.3 1 58 27 5 VAL CB C 36.104 0.3 1 59 27 5 VAL CG1 C 22.582 0.3 1 60 27 5 VAL CG2 C 19.471 0.3 1 61 27 5 VAL N N 113.749 0.3 1 62 28 6 ARG H H 8.901 0.02 1 63 28 6 ARG HA H 5.457 0.02 1 64 28 6 ARG HB2 H 1.857 0.02 2 65 28 6 ARG HB3 H 1.571 0.02 2 66 28 6 ARG HG2 H 1.669 0.02 2 67 28 6 ARG HG3 H 1.437 0.02 2 68 28 6 ARG HD2 H 3.106 0.02 1 69 28 6 ARG HD3 H 3.106 0.02 1 70 28 6 ARG HE H 7.194 0.02 1 71 28 6 ARG C C 175.09 0.3 1 72 28 6 ARG CA C 52.571 0.3 1 73 28 6 ARG CB C 33.674 0.3 1 74 28 6 ARG CG C 27.835 0.3 1 75 28 6 ARG CD C 43.906 0.3 1 76 28 6 ARG N N 121.515 0.3 1 77 29 7 PRO HA H 4.995 0.02 1 78 29 7 PRO HB2 H 1.685 0.02 1 79 29 7 PRO HB3 H 1.685 0.02 1 80 29 7 PRO HG2 H 1.805 0.02 2 81 29 7 PRO HG3 H 1.386 0.02 2 82 29 7 PRO HD2 H 4.126 0.02 2 83 29 7 PRO HD3 H 4.006 0.02 2 84 29 7 PRO CA C 62.052 0.3 1 85 29 7 PRO CB C 32.261 0.3 1 86 29 7 PRO CG C 28.392 0.3 1 87 29 7 PRO CD C 51.814 0.3 1 88 30 8 LYS H H 8.476 0.02 1 89 30 8 LYS HA H 4.201 0.02 1 90 30 8 LYS HB2 H 2.009 0.02 2 91 30 8 LYS HB3 H 1.868 0.02 2 92 30 8 LYS HG2 H 1.427 0.02 2 93 30 8 LYS HG3 H 1.315 0.02 2 94 30 8 LYS HD2 H 1.73 0.02 1 95 30 8 LYS HD3 H 1.73 0.02 1 96 30 8 LYS HE2 H 2.739 0.02 1 97 30 8 LYS HE3 H 2.739 0.02 1 98 30 8 LYS C C 177.557 0.3 1 99 30 8 LYS CA C 57.722 0.3 1 100 30 8 LYS CB C 33.995 0.3 1 101 30 8 LYS CG C 27.695 0.3 1 102 30 8 LYS CD C 30.177 0.3 1 103 30 8 LYS CE C 42.598 0.3 1 104 30 8 LYS N N 121.291 0.3 1 105 31 9 LEU H H 8.584 0.02 1 106 31 9 LEU HA H 4.055 0.02 1 107 31 9 LEU HB2 H 1.705 0.02 2 108 31 9 LEU HB3 H 1.663 0.02 2 109 31 9 LEU HG H 1.598 0.02 1 110 31 9 LEU HD1 H 0.89 0.02 1 111 31 9 LEU HD2 H 0.89 0.02 1 112 31 9 LEU C C 174.261 0.3 1 113 31 9 LEU CA C 60.196 0.3 1 114 31 9 LEU CB C 39.85 0.3 1 115 31 9 LEU CG C 27.405 0.3 1 116 31 9 LEU CD1 C 24.448 0.3 1 117 31 9 LEU N N 121.578 0.3 1 118 32 10 PRO HA H 4.133 0.02 1 119 32 10 PRO HB2 H 2.246 0.02 2 120 32 10 PRO HB3 H 1.617 0.02 2 121 32 10 PRO HG2 H 1.96 0.02 2 122 32 10 PRO HG3 H 1.904 0.02 2 123 32 10 PRO HD2 H 3.714 0.02 2 124 32 10 PRO HD3 H 3.436 0.02 2 125 32 10 PRO CA C 66.578 0.3 1 126 32 10 PRO CB C 31.477 0.3 1 127 32 10 PRO CG C 28.876 0.3 1 128 32 10 PRO CD C 50.007 0.3 1 129 33 11 LEU H H 6.605 0.02 1 130 33 11 LEU HA H 3.975 0.02 1 131 33 11 LEU HB2 H 1.809 0.02 2 132 33 11 LEU HB3 H 1.084 0.02 2 133 33 11 LEU HG H 1.226 0.02 1 134 33 11 LEU HD1 H 0.683 0.02 2 135 33 11 LEU HD2 H 0.657 0.02 2 136 33 11 LEU C C 177.726 0.3 1 137 33 11 LEU CA C 56.14 0.3 1 138 33 11 LEU CB C 41.847 0.3 1 139 33 11 LEU CG C 27.681 0.3 1 140 33 11 LEU CD1 C 27.644 0.3 1 141 33 11 LEU CD2 C 23.118 0.3 1 142 33 11 LEU N N 113.19 0.3 1 143 34 12 LEU H H 8.399 0.02 1 144 34 12 LEU HA H 3.382 0.02 1 145 34 12 LEU HB2 H 1.689 0.02 2 146 34 12 LEU HB3 H 1.176 0.02 2 147 34 12 LEU HG H 1.601 0.02 1 148 34 12 LEU HD1 H 0.871 0.02 2 149 34 12 LEU HD2 H 0.827 0.02 2 150 34 12 LEU C C 177.321 0.3 1 151 34 12 LEU CA C 58.237 0.3 1 152 34 12 LEU CB C 41.911 0.3 1 153 34 12 LEU CG C 26.712 0.3 1 154 34 12 LEU CD1 C 24.274 0.3 1 155 34 12 LEU CD2 C 25.64 0.3 1 156 34 12 LEU N N 121.683 0.3 1 157 35 13 LYS H H 7.94 0.02 1 158 35 13 LYS HA H 3.793 0.02 1 159 35 13 LYS HB2 H 1.761 0.02 2 160 35 13 LYS HB3 H 1.702 0.02 2 161 35 13 LYS HG2 H 1.317 0.02 1 162 35 13 LYS HG3 H 1.317 0.02 1 163 35 13 LYS HD2 H 1.55 0.02 1 164 35 13 LYS HD3 H 1.55 0.02 1 165 35 13 LYS HE2 H 2.834 0.02 1 166 35 13 LYS HE3 H 2.834 0.02 1 167 35 13 LYS C C 180.207 0.3 1 168 35 13 LYS CA C 60.071 0.3 1 169 35 13 LYS CB C 32.469 0.3 1 170 35 13 LYS CG C 25.227 0.3 1 171 35 13 LYS CD C 29.665 0.3 1 172 35 13 LYS CE C 42.335 0.3 1 173 35 13 LYS N N 114.524 0.3 1 174 36 14 ILE H H 6.742 0.02 1 175 36 14 ILE HA H 3.304 0.02 1 176 36 14 ILE HB H 1.676 0.02 1 177 36 14 ILE HG12 H 1.411 0.02 2 178 36 14 ILE HG13 H 0.674 0.02 2 179 36 14 ILE HG2 H -0.292 0.02 1 180 36 14 ILE HD1 H 0.348 0.02 1 181 36 14 ILE C C 176.418 0.3 1 182 36 14 ILE CA C 64.48 0.3 1 183 36 14 ILE CB C 37.604 0.3 1 184 36 14 ILE CG1 C 29.023 0.3 1 185 36 14 ILE CG2 C 15.599 0.3 1 186 36 14 ILE CD1 C 13.563 0.3 1 187 36 14 ILE N N 119.857 0.3 1 188 37 15 LEU H H 7.595 0.02 1 189 37 15 LEU HA H 3.522 0.02 1 190 37 15 LEU HB2 H 1.361 0.02 2 191 37 15 LEU HB3 H 0.57 0.02 2 192 37 15 LEU HG H 1.598 0.02 1 193 37 15 LEU HD1 H 0.413 0.02 2 194 37 15 LEU HD2 H 0.11 0.02 2 195 37 15 LEU C C 180.263 0.3 1 196 37 15 LEU CA C 58.28 0.3 1 197 37 15 LEU CB C 39.138 0.3 1 198 37 15 LEU CG C 26.632 0.3 1 199 37 15 LEU CD1 C 23.24 0.3 1 200 37 15 LEU CD2 C 26.595 0.3 1 201 37 15 LEU N N 116.695 0.3 1 202 38 16 HIS H H 8.955 0.02 1 203 38 16 HIS HA H 4.682 0.02 1 204 38 16 HIS HB2 H 3.035 0.02 1 205 38 16 HIS HB3 H 3.035 0.02 1 206 38 16 HIS HD2 H 6.371 0.02 1 207 38 16 HIS HE1 H 7.757 0.02 1 208 38 16 HIS C C 180.133 0.3 1 209 38 16 HIS CA C 57.291 0.3 1 210 38 16 HIS CB C 31.411 0.3 1 211 38 16 HIS CD2 C 114.535 0.3 1 212 38 16 HIS CE1 C 138.342 0.3 1 213 38 16 HIS N N 117.829 0.3 1 214 39 17 ALA H H 7.945 0.02 1 215 39 17 ALA HA H 4.246 0.02 1 216 39 17 ALA HB H 1.734 0.02 1 217 39 17 ALA C C 178.835 0.3 1 218 39 17 ALA CA C 55.085 0.3 1 219 39 17 ALA CB C 18.111 0.3 1 220 39 17 ALA N N 124.006 0.3 1 221 40 18 ALA H H 7.665 0.02 1 222 40 18 ALA HA H 4.421 0.02 1 223 40 18 ALA HB H 1.757 0.02 1 224 40 18 ALA C C 176.261 0.3 1 225 40 18 ALA CA C 52.136 0.3 1 226 40 18 ALA CB C 21.112 0.3 1 227 40 18 ALA N N 118.201 0.3 1 228 41 19 GLY H H 7.683 0.02 1 229 41 19 GLY HA2 H 4.455 0.02 2 230 41 19 GLY HA3 H 3.633 0.02 2 231 41 19 GLY C C 174.412 0.3 1 232 41 19 GLY CA C 44.967 0.3 1 233 41 19 GLY N N 103.92 0.3 1 234 42 20 ALA H H 7.578 0.02 1 235 42 20 ALA HA H 3.635 0.02 1 236 42 20 ALA HB H 0.168 0.02 1 237 42 20 ALA C C 175.772 0.3 1 238 42 20 ALA CA C 52.68 0.3 1 239 42 20 ALA CB C 19.356 0.3 1 240 42 20 ALA N N 123.582 0.3 1 241 43 21 GLN H H 8.481 0.02 1 242 43 21 GLN HA H 4.349 0.02 1 243 43 21 GLN HB2 H 1.937 0.02 2 244 43 21 GLN HB3 H 1.799 0.02 2 245 43 21 GLN HG2 H 2.235 0.02 2 246 43 21 GLN HG3 H 2.169 0.02 2 247 43 21 GLN HE21 H 7.368 0.02 1 248 43 21 GLN HE22 H 6.686 0.02 1 249 43 21 GLN C C 175.528 0.3 1 250 43 21 GLN CA C 54.651 0.3 1 251 43 21 GLN CB C 32.414 0.3 1 252 43 21 GLN CG C 33.924 0.3 1 253 43 21 GLN N N 116.996 0.3 1 254 43 21 GLN NE2 N 111.855 0.3 1 255 44 22 GLY H H 8.51 0.02 1 256 44 22 GLY HA2 H 4.134 0.02 2 257 44 22 GLY HA3 H 3.747 0.02 2 258 44 22 GLY C C 173.892 0.3 1 259 44 22 GLY CA C 44.698 0.3 1 260 44 22 GLY N N 108.128 0.3 1 261 45 23 GLU H H 8.245 0.02 1 262 45 23 GLU HA H 4.608 0.02 1 263 45 23 GLU HB2 H 2.08 0.02 2 264 45 23 GLU HB3 H 1.804 0.02 2 265 45 23 GLU HG2 H 2.161 0.02 2 266 45 23 GLU HG3 H 2.095 0.02 2 267 45 23 GLU C C 174.007 0.3 1 268 45 23 GLU CA C 56.829 0.3 1 269 45 23 GLU CB C 33.051 0.3 1 270 45 23 GLU CG C 36.742 0.3 1 271 45 23 GLU N N 114.113 0.3 1 272 46 24 MET H H 6.872 0.02 1 273 46 24 MET HA H 5.051 0.02 1 274 46 24 MET HB2 H 1.661 0.02 1 275 46 24 MET HB3 H 1.661 0.02 1 276 46 24 MET HG2 H 2.319 0.02 2 277 46 24 MET HG3 H 2.221 0.02 2 278 46 24 MET HE H 1.873 0.02 1 279 46 24 MET C C 174.637 0.3 1 280 46 24 MET CA C 54.264 0.3 1 281 46 24 MET CB C 35.854 0.3 1 282 46 24 MET CG C 32.085 0.3 1 283 46 24 MET CE C 17.055 0.3 1 284 46 24 MET N N 115.322 0.3 1 285 47 25 PHE H H 8.623 0.02 1 286 47 25 PHE HA H 5.094 0.02 1 287 47 25 PHE HB2 H 3.638 0.02 2 288 47 25 PHE HB3 H 2.082 0.02 2 289 47 25 PHE HD1 H 6.843 0.02 1 290 47 25 PHE HD2 H 6.843 0.02 1 291 47 25 PHE HE1 H 6.93 0.02 1 292 47 25 PHE HE2 H 6.93 0.02 1 293 47 25 PHE HZ H 6.596 0.02 1 294 47 25 PHE C C 175.742 0.3 1 295 47 25 PHE CA C 57.338 0.3 1 296 47 25 PHE CB C 46.912 0.3 1 297 47 25 PHE CD1 C 133.182 0.3 1 298 47 25 PHE CD2 C 133.182 0.3 1 299 47 25 PHE CE1 C 131.321 0.3 1 300 47 25 PHE CE2 C 131.321 0.3 1 301 47 25 PHE CZ C 129.77 0.3 1 302 47 25 PHE N N 119.008 0.3 1 303 48 26 THR H H 9.108 0.02 1 304 48 26 THR HA H 4.99 0.02 1 305 48 26 THR HB H 4.74 0.02 1 306 48 26 THR HG2 H 1.287 0.02 1 307 48 26 THR C C 176.666 0.3 1 308 48 26 THR CA C 61.095 0.3 1 309 48 26 THR CB C 71.136 0.3 1 310 48 26 THR CG2 C 22.488 0.3 1 311 48 26 THR N N 110.544 0.3 1 312 49 27 VAL H H 9.044 0.02 1 313 49 27 VAL HA H 3.381 0.02 1 314 49 27 VAL HB H 1.999 0.02 1 315 49 27 VAL HG1 H 0.944 0.02 2 316 49 27 VAL HG2 H 0.837 0.02 2 317 49 27 VAL C C 177.726 0.3 1 318 49 27 VAL CA C 68.241 0.3 1 319 49 27 VAL CB C 31.555 0.3 1 320 49 27 VAL CG1 C 23.82 0.3 1 321 49 27 VAL CG2 C 21.899 0.3 1 322 49 27 VAL N N 121.588 0.3 1 323 50 28 LYS H H 8.132 0.02 1 324 50 28 LYS HA H 3.959 0.02 1 325 50 28 LYS HB2 H 1.837 0.02 2 326 50 28 LYS HB3 H 1.746 0.02 2 327 50 28 LYS HG2 H 1.516 0.02 2 328 50 28 LYS HG3 H 1.37 0.02 2 329 50 28 LYS HD2 H 1.667 0.02 2 330 50 28 LYS HD3 H 1.57 0.02 2 331 50 28 LYS HE2 H 2.958 0.02 2 332 50 28 LYS HE3 H 2.855 0.02 2 333 50 28 LYS C C 180.06 0.3 1 334 50 28 LYS CA C 60.356 0.3 1 335 50 28 LYS CB C 32.839 0.3 1 336 50 28 LYS CG C 25.5 0.3 1 337 50 28 LYS CD C 29.73 0.3 1 338 50 28 LYS CE C 42.234 0.3 1 339 50 28 LYS N N 118.341 0.3 1 340 51 29 GLU H H 7.877 0.02 1 341 51 29 GLU HA H 4.046 0.02 1 342 51 29 GLU HB2 H 2.864 0.02 2 343 51 29 GLU HB3 H 2.217 0.02 2 344 51 29 GLU HG2 H 2.496 0.02 2 345 51 29 GLU HG3 H 2.351 0.02 2 346 51 29 GLU C C 178.583 0.3 1 347 51 29 GLU CA C 59.903 0.3 1 348 51 29 GLU CB C 31.456 0.3 1 349 51 29 GLU CG C 38.162 0.3 1 350 51 29 GLU N N 119.521 0.3 1 351 52 30 VAL H H 8.245 0.02 1 352 52 30 VAL HA H 3.25 0.02 1 353 52 30 VAL HB H 2.367 0.02 1 354 52 30 VAL HG1 H 0.799 0.02 2 355 52 30 VAL HG2 H 0.763 0.02 2 356 52 30 VAL C C 177.546 0.3 1 357 52 30 VAL CA C 67.901 0.3 1 358 52 30 VAL CB C 31.377 0.3 1 359 52 30 VAL CG1 C 23.027 0.3 1 360 52 30 VAL CG2 C 22.177 0.3 1 361 52 30 VAL N N 119.044 0.3 1 362 53 31 MET H H 8.188 0.02 1 363 53 31 MET HA H 4.198 0.02 1 364 53 31 MET HB2 H 2.698 0.02 2 365 53 31 MET HB3 H 2.616 0.02 2 366 53 31 MET HG2 H 2.227 0.02 2 367 53 31 MET HG3 H 1.904 0.02 2 368 53 31 MET HE H 1.715 0.02 1 369 53 31 MET C C 178.699 0.3 1 370 53 31 MET CA C 57.748 0.3 1 371 53 31 MET CB C 32.68 0.3 1 372 53 31 MET CG C 30.944 0.3 1 373 53 31 MET CE C 17.028 0.3 1 374 53 31 MET N N 114.669 0.3 1 375 54 32 HIS H H 8.091 0.02 1 376 54 32 HIS HA H 4.117 0.02 1 377 54 32 HIS HB2 H 3.12 0.02 2 378 54 32 HIS HB3 H 2.985 0.02 2 379 54 32 HIS HD2 H 5.156 0.02 1 380 54 32 HIS HE1 H 7.535 0.02 1 381 54 32 HIS C C 178.675 0.3 1 382 54 32 HIS CA C 60.272 0.3 1 383 54 32 HIS CB C 30.597 0.3 1 384 54 32 HIS CD2 C 118.696 0.3 1 385 54 32 HIS CE1 C 138.783 0.3 1 386 54 32 HIS N N 118.909 0.3 1 387 55 33 TYR H H 8.468 0.02 1 388 55 33 TYR HA H 3.852 0.02 1 389 55 33 TYR HB2 H 2.834 0.02 2 390 55 33 TYR HB3 H 2.656 0.02 2 391 55 33 TYR HD1 H 6.99 0.02 1 392 55 33 TYR HD2 H 6.99 0.02 1 393 55 33 TYR HE1 H 6.857 0.02 1 394 55 33 TYR HE2 H 6.857 0.02 1 395 55 33 TYR C C 177.794 0.3 1 396 55 33 TYR CA C 63.717 0.3 1 397 55 33 TYR CB C 39.129 0.3 1 398 55 33 TYR CD1 C 133.195 0.3 1 399 55 33 TYR CD2 C 133.195 0.3 1 400 55 33 TYR CE1 C 118.322 0.3 1 401 55 33 TYR CE2 C 118.322 0.3 1 402 55 33 TYR N N 116.769 0.3 1 403 56 34 LEU H H 8.455 0.02 1 404 56 34 LEU HA H 3.809 0.02 1 405 56 34 LEU HB2 H 1.869 0.02 2 406 56 34 LEU HB3 H 1.437 0.02 2 407 56 34 LEU HG H 1.624 0.02 1 408 56 34 LEU HD1 H 0.695 0.02 2 409 56 34 LEU HD2 H 0.483 0.02 2 410 56 34 LEU C C 178.484 0.3 1 411 56 34 LEU CA C 58.622 0.3 1 412 56 34 LEU CB C 42.581 0.3 1 413 56 34 LEU CG C 27.148 0.3 1 414 56 34 LEU CD1 C 26.312 0.3 1 415 56 34 LEU CD2 C 24.347 0.3 1 416 56 34 LEU N N 120.819 0.3 1 417 57 35 GLY H H 7.691 0.02 1 418 57 35 GLY HA2 H 2.968 0.02 2 419 57 35 GLY HA3 H 2.439 0.02 2 420 57 35 GLY C C 175.647 0.3 1 421 57 35 GLY CA C 47.239 0.3 1 422 57 35 GLY N N 104.896 0.3 1 423 58 36 GLN H H 7.704 0.02 1 424 58 36 GLN HA H 3.812 0.02 1 425 58 36 GLN HB2 H 1.932 0.02 1 426 58 36 GLN HB3 H 1.932 0.02 1 427 58 36 GLN HG2 H 2.033 0.02 1 428 58 36 GLN HG3 H 2.033 0.02 1 429 58 36 GLN HE21 H 7.419 0.02 1 430 58 36 GLN HE22 H 6.896 0.02 1 431 58 36 GLN C C 177.429 0.3 1 432 58 36 GLN CA C 58.678 0.3 1 433 58 36 GLN CB C 28.875 0.3 1 434 58 36 GLN CG C 33.925 0.3 1 435 58 36 GLN N N 119.08 0.3 1 436 58 36 GLN NE2 N 111.671 0.3 1 437 59 37 TYR H H 8.5 0.02 1 438 59 37 TYR HA H 3.804 0.02 1 439 59 37 TYR HB2 H 3.319 0.02 2 440 59 37 TYR HB3 H 2.986 0.02 2 441 59 37 TYR HD1 H 6.76 0.02 1 442 59 37 TYR HD2 H 6.76 0.02 1 443 59 37 TYR HE1 H 6.669 0.02 1 444 59 37 TYR HE2 H 6.669 0.02 1 445 59 37 TYR C C 176.215 0.3 1 446 59 37 TYR CA C 62.565 0.3 1 447 59 37 TYR CB C 38.619 0.3 1 448 59 37 TYR CD1 C 133.001 0.3 1 449 59 37 TYR CD2 C 133.001 0.3 1 450 59 37 TYR CE1 C 117.662 0.3 1 451 59 37 TYR CE2 C 117.662 0.3 1 452 59 37 TYR N N 120.995 0.3 1 453 60 38 ILE H H 7.585 0.02 1 454 60 38 ILE HA H 3.303 0.02 1 455 60 38 ILE HB H 1.85 0.02 1 456 60 38 ILE HG12 H 1.885 0.02 2 457 60 38 ILE HG13 H 1.017 0.02 2 458 60 38 ILE HG2 H 0.863 0.02 1 459 60 38 ILE HD1 H 0.978 0.02 1 460 60 38 ILE C C 177.952 0.3 1 461 60 38 ILE CA C 65.547 0.3 1 462 60 38 ILE CB C 38.431 0.3 1 463 60 38 ILE CG1 C 30.643 0.3 1 464 60 38 ILE CG2 C 19.404 0.3 1 465 60 38 ILE CD1 C 15.635 0.3 1 466 60 38 ILE N N 116.532 0.3 1 467 61 39 MET H H 7.707 0.02 1 468 61 39 MET HA H 4.547 0.02 1 469 61 39 MET HB2 H 2.534 0.02 2 470 61 39 MET HB3 H 2.409 0.02 2 471 61 39 MET HG2 H 2.112 0.02 2 472 61 39 MET HG3 H 2.044 0.02 2 473 61 39 MET HE H 1.652 0.02 1 474 61 39 MET C C 180.579 0.3 1 475 61 39 MET CA C 57.563 0.3 1 476 61 39 MET CB C 31.473 0.3 1 477 61 39 MET CG C 30.296 0.3 1 478 61 39 MET CE C 15.621 0.3 1 479 61 39 MET N N 115.556 0.3 1 480 62 40 VAL H H 9.009 0.02 1 481 62 40 VAL HA H 3.828 0.02 1 482 62 40 VAL HB H 2.071 0.02 1 483 62 40 VAL HG1 H 1.026 0.02 2 484 62 40 VAL HG2 H 0.909 0.02 2 485 62 40 VAL C C 178.786 0.3 1 486 62 40 VAL CA C 66.112 0.3 1 487 62 40 VAL CB C 31.991 0.3 1 488 62 40 VAL CG1 C 22.388 0.3 1 489 62 40 VAL CG2 C 21.097 0.3 1 490 62 40 VAL N N 120.872 0.3 1 491 63 41 LYS H H 7.812 0.02 1 492 63 41 LYS HA H 4.057 0.02 1 493 63 41 LYS HB2 H 1.566 0.02 2 494 63 41 LYS HB3 H 1.299 0.02 2 495 63 41 LYS HG2 H 0.84 0.02 1 496 63 41 LYS HG3 H 0.84 0.02 1 497 63 41 LYS HD2 H 1.225 0.02 2 498 63 41 LYS HD3 H 1.116 0.02 2 499 63 41 LYS HE2 H 2.791 0.02 2 500 63 41 LYS HE3 H 2.742 0.02 2 501 63 41 LYS HZ H 6.676 0.02 1 502 63 41 LYS C C 174.784 0.3 1 503 63 41 LYS CA C 56.083 0.3 1 504 63 41 LYS CB C 31.461 0.3 1 505 63 41 LYS CG C 25.209 0.3 1 506 63 41 LYS CD C 28.741 0.3 1 507 63 41 LYS CE C 42.278 0.3 1 508 63 41 LYS N N 116.652 0.3 1 509 64 42 GLN H H 7.642 0.02 1 510 64 42 GLN HA H 3.606 0.02 1 511 64 42 GLN HB2 H 2.039 0.02 2 512 64 42 GLN HB3 H 1.964 0.02 2 513 64 42 GLN HG2 H 2.145 0.02 1 514 64 42 GLN HG3 H 2.145 0.02 1 515 64 42 GLN HE21 H 7.451 0.02 1 516 64 42 GLN HE22 H 6.689 0.02 1 517 64 42 GLN C C 175.55 0.3 1 518 64 42 GLN CA C 56.979 0.3 1 519 64 42 GLN CB C 26.248 0.3 1 520 64 42 GLN CG C 34.705 0.3 1 521 64 42 GLN N N 115.445 0.3 1 522 64 42 GLN NE2 N 111.288 0.3 1 523 65 43 LEU H H 8.097 0.02 1 524 65 43 LEU HA H 4.457 0.02 1 525 65 43 LEU HB2 H 1.824 0.02 2 526 65 43 LEU HB3 H 1.465 0.02 2 527 65 43 LEU HG H 1.55 0.02 1 528 65 43 LEU HD1 H 0.755 0.02 2 529 65 43 LEU HD2 H 0.766 0.02 2 530 65 43 LEU C C 175.979 0.3 1 531 65 43 LEU CA C 54.654 0.3 1 532 65 43 LEU CB C 41.95 0.3 1 533 65 43 LEU CG C 27.552 0.3 1 534 65 43 LEU CD1 C 21.959 0.3 1 535 65 43 LEU CD2 C 26.872 0.3 1 536 65 43 LEU N N 115.724 0.3 1 537 66 44 TYR H H 6.856 0.02 1 538 66 44 TYR HA H 5.292 0.02 1 539 66 44 TYR HB2 H 3.114 0.02 2 540 66 44 TYR HB3 H 2.447 0.02 2 541 66 44 TYR HD1 H 6.827 0.02 1 542 66 44 TYR HD2 H 6.827 0.02 1 543 66 44 TYR HE1 H 6.83 0.02 1 544 66 44 TYR HE2 H 6.83 0.02 1 545 66 44 TYR C C 173.941 0.3 1 546 66 44 TYR CA C 54.629 0.3 1 547 66 44 TYR CB C 39.748 0.3 1 548 66 44 TYR CD1 C 133.378 0.3 1 549 66 44 TYR CD2 C 133.378 0.3 1 550 66 44 TYR CE1 C 118.337 0.3 1 551 66 44 TYR CE2 C 118.337 0.3 1 552 66 44 TYR N N 112.953 0.3 1 553 67 45 ASP H H 8.324 0.02 1 554 67 45 ASP HA H 4.438 0.02 1 555 67 45 ASP HB2 H 3.26 0.02 2 556 67 45 ASP HB3 H 2.381 0.02 2 557 67 45 ASP C C 176.779 0.3 1 558 67 45 ASP CA C 53.98 0.3 1 559 67 45 ASP CB C 43.532 0.3 1 560 67 45 ASP N N 122.196 0.3 1 561 68 46 GLN H H 8.563 0.02 1 562 68 46 GLN HA H 3.886 0.02 1 563 68 46 GLN HB2 H 2.07 0.02 2 564 68 46 GLN HB3 H 1.965 0.02 2 565 68 46 GLN HG2 H 2.338 0.02 1 566 68 46 GLN HG3 H 2.338 0.02 1 567 68 46 GLN HE21 H 7.445 0.02 1 568 68 46 GLN HE22 H 6.569 0.02 1 569 68 46 GLN C C 177.122 0.3 1 570 68 46 GLN CA C 59.031 0.3 1 571 68 46 GLN CB C 29.087 0.3 1 572 68 46 GLN CG C 34.253 0.3 1 573 68 46 GLN N N 123.042 0.3 1 574 68 46 GLN NE2 N 111.609 0.3 1 575 69 47 GLN H H 8.356 0.02 1 576 69 47 GLN HA H 4.357 0.02 1 577 69 47 GLN HB2 H 2.123 0.02 2 578 69 47 GLN HB3 H 2.027 0.02 2 579 69 47 GLN HG2 H 2.329 0.02 2 580 69 47 GLN HG3 H 2.299 0.02 2 581 69 47 GLN HE21 H 7.597 0.02 1 582 69 47 GLN HE22 H 6.778 0.02 1 583 69 47 GLN C C 176.272 0.3 1 584 69 47 GLN CA C 57.129 0.3 1 585 69 47 GLN CB C 30.124 0.3 1 586 69 47 GLN CG C 34.66 0.3 1 587 69 47 GLN N N 115.263 0.3 1 588 69 47 GLN NE2 N 111.958 0.3 1 589 70 48 GLU H H 8.227 0.02 1 590 70 48 GLU HA H 4.519 0.02 1 591 70 48 GLU HB2 H 1.724 0.02 1 592 70 48 GLU HB3 H 1.724 0.02 1 593 70 48 GLU HG2 H 2.131 0.02 2 594 70 48 GLU HG3 H 1.99 0.02 2 595 70 48 GLU C C 175.953 0.3 1 596 70 48 GLU CA C 54.957 0.3 1 597 70 48 GLU CB C 29.56 0.3 1 598 70 48 GLU CG C 36.522 0.3 1 599 70 48 GLU N N 122.549 0.3 1 600 71 49 GLN H H 8.253 0.02 1 601 71 49 GLN HA H 4.552 0.02 1 602 71 49 GLN HB2 H 2.237 0.02 2 603 71 49 GLN HB3 H 2.005 0.02 2 604 71 49 GLN HG2 H 2.627 0.02 2 605 71 49 GLN HG3 H 2.478 0.02 2 606 71 49 GLN HE21 H 7.425 0.02 1 607 71 49 GLN HE22 H 6.703 0.02 1 608 71 49 GLN C C 174.842 0.3 1 609 71 49 GLN CA C 59.697 0.3 1 610 71 49 GLN CB C 27.93 0.3 1 611 71 49 GLN CG C 34.647 0.3 1 612 71 49 GLN N N 118.815 0.3 1 613 71 49 GLN NE2 N 109.203 0.3 1 614 72 50 HIS H H 7.412 0.02 1 615 72 50 HIS HA H 4.173 0.02 1 616 72 50 HIS HB2 H 2.952 0.02 2 617 72 50 HIS HB3 H 2.846 0.02 2 618 72 50 HIS HD2 H 7.043 0.02 1 619 72 50 HIS HE1 H 7.737 0.02 1 620 72 50 HIS C C 173.749 0.3 1 621 72 50 HIS CA C 56.259 0.3 1 622 72 50 HIS CB C 31.072 0.3 1 623 72 50 HIS CD2 C 118.131 0.3 1 624 72 50 HIS CE1 C 139.167 0.3 1 625 72 50 HIS N N 111.141 0.3 1 626 73 51 MET H H 7.766 0.02 1 627 73 51 MET HA H 4.584 0.02 1 628 73 51 MET HB2 H 1.876 0.02 1 629 73 51 MET HB3 H 1.876 0.02 1 630 73 51 MET HG2 H 1.562 0.02 1 631 73 51 MET HG3 H 1.562 0.02 1 632 73 51 MET HE H 1.683 0.02 1 633 73 51 MET C C 174.311 0.3 1 634 73 51 MET CA C 53.186 0.3 1 635 73 51 MET CB C 31.731 0.3 1 636 73 51 MET CG C 31.603 0.3 1 637 73 51 MET CE C 15.037 0.3 1 638 73 51 MET N N 119.35 0.3 1 639 74 52 VAL H H 8.456 0.02 1 640 74 52 VAL HA H 3.948 0.02 1 641 74 52 VAL HB H 0.898 0.02 1 642 74 52 VAL HG1 H 0.565 0.02 2 643 74 52 VAL HG2 H 0.45 0.02 2 644 74 52 VAL C C 174.756 0.3 1 645 74 52 VAL CA C 61.622 0.3 1 646 74 52 VAL CB C 32.814 0.3 1 647 74 52 VAL CG1 C 21.844 0.3 1 648 74 52 VAL CG2 C 21.953 0.3 1 649 74 52 VAL N N 122.542 0.3 1 650 75 53 TYR H H 8.213 0.02 1 651 75 53 TYR HA H 4.759 0.02 1 652 75 53 TYR HB2 H 3.068 0.02 2 653 75 53 TYR HB3 H 2.668 0.02 2 654 75 53 TYR HD1 H 6.993 0.02 1 655 75 53 TYR HD2 H 6.993 0.02 1 656 75 53 TYR HE1 H 6.733 0.02 1 657 75 53 TYR HE2 H 6.733 0.02 1 658 75 53 TYR C C 174.923 0.3 1 659 75 53 TYR CA C 57.812 0.3 1 660 75 53 TYR CB C 38.849 0.3 1 661 75 53 TYR CD1 C 132.919 0.3 1 662 75 53 TYR CD2 C 132.919 0.3 1 663 75 53 TYR CE1 C 118.053 0.3 1 664 75 53 TYR CE2 C 118.053 0.3 1 665 75 53 TYR N N 125.68 0.3 1 666 76 54 CYS H H 8.307 0.02 1 667 76 54 CYS HA H 4.739 0.02 1 668 76 54 CYS HB2 H 3.246 0.02 2 669 76 54 CYS HB3 H 2.24 0.02 2 670 76 54 CYS C C 174.231 0.3 1 671 76 54 CYS CA C 56.103 0.3 1 672 76 54 CYS CB C 29.697 0.3 1 673 76 54 CYS N N 116.702 0.3 1 674 77 55 GLY H H 8.484 0.02 1 675 77 55 GLY HA2 H 3.943 0.02 2 676 77 55 GLY HA3 H 3.862 0.02 2 677 77 55 GLY C C 174.662 0.3 1 678 77 55 GLY CA C 47.149 0.3 1 679 77 55 GLY N N 111.569 0.3 1 680 78 56 GLY H H 8.889 0.02 1 681 78 56 GLY HA2 H 4.017 0.02 2 682 78 56 GLY HA3 H 3.838 0.02 2 683 78 56 GLY C C 172.811 0.3 1 684 78 56 GLY CA C 45.76 0.3 1 685 78 56 GLY N N 113.022 0.3 1 686 79 57 ASP H H 7.789 0.02 1 687 79 57 ASP HA H 4.888 0.02 1 688 79 57 ASP HB2 H 2.574 0.02 2 689 79 57 ASP HB3 H 2.432 0.02 2 690 79 57 ASP C C 176.302 0.3 1 691 79 57 ASP CA C 53.093 0.3 1 692 79 57 ASP CB C 47.264 0.3 1 693 79 57 ASP N N 119.431 0.3 1 694 80 58 LEU H H 8.549 0.02 1 695 80 58 LEU HA H 4.064 0.02 1 696 80 58 LEU HB2 H 1.593 0.02 2 697 80 58 LEU HB3 H 1.458 0.02 2 698 80 58 LEU HG H 1.574 0.02 1 699 80 58 LEU HD1 H 0.852 0.02 1 700 80 58 LEU HD2 H 0.852 0.02 1 701 80 58 LEU C C 179.059 0.3 1 702 80 58 LEU CA C 58.803 0.3 1 703 80 58 LEU CB C 42.403 0.3 1 704 80 58 LEU CG C 27.468 0.3 1 705 80 58 LEU CD1 C 24.578 0.3 1 706 80 58 LEU N N 128.421 0.3 1 707 81 59 LEU H H 9.973 0.02 1 708 81 59 LEU HA H 3.867 0.02 1 709 81 59 LEU HB2 H 1.754 0.02 2 710 81 59 LEU HB3 H 1.473 0.02 2 711 81 59 LEU HG H 1.612 0.02 1 712 81 59 LEU HD1 H 0.864 0.02 2 713 81 59 LEU HD2 H 0.682 0.02 2 714 81 59 LEU C C 178.542 0.3 1 715 81 59 LEU CA C 58.771 0.3 1 716 81 59 LEU CB C 42.649 0.3 1 717 81 59 LEU CG C 26.832 0.3 1 718 81 59 LEU CD1 C 26.49 0.3 1 719 81 59 LEU CD2 C 23.061 0.3 1 720 81 59 LEU N N 118.633 0.3 1 721 82 60 GLY H H 7.559 0.02 1 722 82 60 GLY HA2 H 4.001 0.02 2 723 82 60 GLY HA3 H 3.959 0.02 2 724 82 60 GLY C C 176.907 0.3 1 725 82 60 GLY CA C 48.063 0.3 1 726 82 60 GLY N N 105.564 0.3 1 727 83 61 GLU H H 7.536 0.02 1 728 83 61 GLU HA H 3.982 0.02 1 729 83 61 GLU HB2 H 2.076 0.02 1 730 83 61 GLU HB3 H 2.076 0.02 1 731 83 61 GLU HG2 H 2.221 0.02 2 732 83 61 GLU HG3 H 2.088 0.02 2 733 83 61 GLU C C 179.215 0.3 1 734 83 61 GLU CA C 59.161 0.3 1 735 83 61 GLU CB C 29.493 0.3 1 736 83 61 GLU CG C 36.458 0.3 1 737 83 61 GLU N N 121.706 0.3 1 738 84 62 LEU H H 7.701 0.02 1 739 84 62 LEU HA H 4.024 0.02 1 740 84 62 LEU HB2 H 1.605 0.02 2 741 84 62 LEU HB3 H 1.447 0.02 2 742 84 62 LEU HG H 1.505 0.02 1 743 84 62 LEU HD1 H 0.641 0.02 2 744 84 62 LEU HD2 H 0.631 0.02 2 745 84 62 LEU C C 178.842 0.3 1 746 84 62 LEU CA C 57.475 0.3 1 747 84 62 LEU CB C 42.487 0.3 1 748 84 62 LEU CG C 27.448 0.3 1 749 84 62 LEU CD1 C 24.588 0.3 1 750 84 62 LEU CD2 C 25.103 0.3 1 751 84 62 LEU N N 118.455 0.3 1 752 85 63 LEU H H 8.117 0.02 1 753 85 63 LEU HA H 3.776 0.02 1 754 85 63 LEU HB2 H 1.727 0.02 2 755 85 63 LEU HB3 H 1.218 0.02 2 756 85 63 LEU HG H 1.541 0.02 1 757 85 63 LEU HD1 H 0.454 0.02 2 758 85 63 LEU HD2 H 0.374 0.02 2 759 85 63 LEU C C 177.773 0.3 1 760 85 63 LEU CA C 56.375 0.3 1 761 85 63 LEU CB C 43.893 0.3 1 762 85 63 LEU CG C 27.261 0.3 1 763 85 63 LEU CD1 C 27.007 0.3 1 764 85 63 LEU CD2 C 25.06 0.3 1 765 85 63 LEU N N 115.271 0.3 1 766 86 64 GLY H H 7.983 0.02 1 767 86 64 GLY HA2 H 3.904 0.02 2 768 86 64 GLY HA3 H 3.756 0.02 2 769 86 64 GLY C C 174.09 0.3 1 770 86 64 GLY CA C 46.315 0.3 1 771 86 64 GLY N N 107.216 0.3 1 772 87 65 ARG H H 7.411 0.02 1 773 87 65 ARG HA H 4.654 0.02 1 774 87 65 ARG HB2 H 2.047 0.02 2 775 87 65 ARG HB3 H 1.474 0.02 2 776 87 65 ARG HG2 H 1.471 0.02 2 777 87 65 ARG HG3 H 1.339 0.02 2 778 87 65 ARG HD2 H 3.176 0.02 1 779 87 65 ARG HD3 H 3.176 0.02 1 780 87 65 ARG HE H 6.775 0.02 1 781 87 65 ARG C C 174.72 0.3 1 782 87 65 ARG CA C 54.279 0.3 1 783 87 65 ARG CB C 34.395 0.3 1 784 87 65 ARG CG C 26.52 0.3 1 785 87 65 ARG CD C 43.728 0.3 1 786 87 65 ARG N N 113.296 0.3 1 787 88 66 GLN H H 8.653 0.02 1 788 88 66 GLN HA H 4.053 0.02 1 789 88 66 GLN HB2 H 2.209 0.02 2 790 88 66 GLN HB3 H 2.038 0.02 2 791 88 66 GLN HG2 H 2.379 0.02 1 792 88 66 GLN HG3 H 2.379 0.02 1 793 88 66 GLN HE21 H 7.461 0.02 1 794 88 66 GLN HE22 H 7.131 0.02 1 795 88 66 GLN C C 175.946 0.3 1 796 88 66 GLN CA C 57.412 0.3 1 797 88 66 GLN CB C 29.79 0.3 1 798 88 66 GLN CG C 34.602 0.3 1 799 88 66 GLN N N 115.575 0.3 1 800 88 66 GLN NE2 N 113.222 0.3 1 801 89 67 SER H H 7.625 0.02 1 802 89 67 SER HA H 5.428 0.02 1 803 89 67 SER HB2 H 3.817 0.02 2 804 89 67 SER HB3 H 3.395 0.02 2 805 89 67 SER C C 173.062 0.3 1 806 89 67 SER CA C 57.011 0.3 1 807 89 67 SER CB C 66.56 0.3 1 808 89 67 SER N N 110.451 0.3 1 809 90 68 PHE H H 8.549 0.02 1 810 90 68 PHE HA H 4.685 0.02 1 811 90 68 PHE HB2 H 3.235 0.02 2 812 90 68 PHE HB3 H 2.898 0.02 2 813 90 68 PHE HD1 H 6.791 0.02 1 814 90 68 PHE HD2 H 6.791 0.02 1 815 90 68 PHE HE1 H 6.848 0.02 1 816 90 68 PHE HE2 H 6.848 0.02 1 817 90 68 PHE HZ H 7.086 0.02 1 818 90 68 PHE C C 170.337 0.3 1 819 90 68 PHE CA C 57.198 0.3 1 820 90 68 PHE CB C 40.412 0.3 1 821 90 68 PHE CD1 C 132.331 0.3 1 822 90 68 PHE CD2 C 132.331 0.3 1 823 90 68 PHE CE1 C 130.193 0.3 1 824 90 68 PHE CE2 C 130.193 0.3 1 825 90 68 PHE CZ C 128.525 0.3 1 826 90 68 PHE N N 115.159 0.3 1 827 91 69 SER H H 9.01 0.02 1 828 91 69 SER HA H 5.35 0.02 1 829 91 69 SER HB2 H 4.023 0.02 2 830 91 69 SER HB3 H 3.536 0.02 2 831 91 69 SER C C 178.1 0.3 1 832 91 69 SER CA C 54.748 0.3 1 833 91 69 SER CB C 65.325 0.3 1 834 91 69 SER N N 113.637 0.3 1 835 92 70 VAL H H 8.948 0.02 1 836 92 70 VAL HA H 3.908 0.02 1 837 92 70 VAL HB H 2.068 0.02 1 838 92 70 VAL HG1 H 0.804 0.02 2 839 92 70 VAL HG2 H 0.241 0.02 2 840 92 70 VAL C C 175.704 0.3 1 841 92 70 VAL CA C 64 0.3 1 842 92 70 VAL CB C 30.8 0.3 1 843 92 70 VAL CG1 C 22.81 0.3 1 844 92 70 VAL CG2 C 18.555 0.3 1 845 92 70 VAL N N 120.56 0.3 1 846 93 71 LYS H H 8.086 0.02 1 847 93 71 LYS HA H 3.947 0.02 1 848 93 71 LYS HB2 H 1.731 0.02 2 849 93 71 LYS HB3 H 1.395 0.02 2 850 93 71 LYS HG2 H 1.061 0.02 2 851 93 71 LYS HG3 H 0.941 0.02 2 852 93 71 LYS HD2 H 1.245 0.02 2 853 93 71 LYS HD3 H 1.115 0.02 2 854 93 71 LYS HE2 H 2.25 0.02 1 855 93 71 LYS HE3 H 2.25 0.02 1 856 93 71 LYS HZ H 7.097 0.02 1 857 93 71 LYS C C 177.088 0.3 1 858 93 71 LYS CA C 57.699 0.3 1 859 93 71 LYS CB C 32.258 0.3 1 860 93 71 LYS CG C 25.927 0.3 1 861 93 71 LYS CD C 29.08 0.3 1 862 93 71 LYS CE C 41.712 0.3 1 863 93 71 LYS N N 116.481 0.3 1 864 94 72 ASP H H 7.399 0.02 1 865 94 72 ASP HA H 4.942 0.02 1 866 94 72 ASP HB2 H 2.795 0.02 2 867 94 72 ASP HB3 H 2.464 0.02 2 868 94 72 ASP C C 173.021 0.3 1 869 94 72 ASP CA C 51.589 0.3 1 870 94 72 ASP CB C 41.445 0.3 1 871 94 72 ASP N N 114.885 0.3 1 872 95 73 PRO HA H 4.418 0.02 1 873 95 73 PRO HB2 H 1.921 0.02 1 874 95 73 PRO HB3 H 1.921 0.02 1 875 95 73 PRO HG2 H 1.941 0.02 2 876 95 73 PRO HG3 H 1.826 0.02 2 877 95 73 PRO HD2 H 3.681 0.02 2 878 95 73 PRO HD3 H 3.332 0.02 2 879 95 73 PRO CA C 63.647 0.3 1 880 95 73 PRO CB C 32.76 0.3 1 881 95 73 PRO CG C 26.907 0.3 1 882 95 73 PRO CD C 49.942 0.3 1 883 96 74 SER H H 8.052 0.02 1 884 96 74 SER HA H 4.219 0.02 1 885 96 74 SER HB2 H 3.977 0.02 1 886 96 74 SER HB3 H 3.977 0.02 1 887 96 74 SER C C 173.615 0.3 1 888 96 74 SER CA C 64.525 0.3 1 889 96 74 SER CB C 61.994 0.3 1 890 96 74 SER N N 118.79 0.3 1 891 97 75 PRO HA H 4.347 0.02 1 892 97 75 PRO HB2 H 2.179 0.02 2 893 97 75 PRO HB3 H 1.182 0.02 2 894 97 75 PRO HG2 H 1.955 0.02 2 895 97 75 PRO HG3 H 1.778 0.02 2 896 97 75 PRO HD2 H 3.733 0.02 1 897 97 75 PRO HD3 H 3.733 0.02 1 898 97 75 PRO CA C 66.016 0.3 1 899 97 75 PRO CB C 31.612 0.3 1 900 97 75 PRO CG C 28.49 0.3 1 901 97 75 PRO CD C 50.924 0.3 1 902 98 76 LEU H H 7.076 0.02 1 903 98 76 LEU HA H 3.596 0.02 1 904 98 76 LEU HB2 H 1.51 0.02 2 905 98 76 LEU HB3 H 0.813 0.02 2 906 98 76 LEU HG H 1.156 0.02 1 907 98 76 LEU HD1 H 0.497 0.02 2 908 98 76 LEU HD2 H 0.508 0.02 2 909 98 76 LEU C C 178.196 0.3 1 910 98 76 LEU CA C 57.284 0.3 1 911 98 76 LEU CB C 41.409 0.3 1 912 98 76 LEU CG C 27.314 0.3 1 913 98 76 LEU CD1 C 25.47 0.3 1 914 98 76 LEU CD2 C 24.056 0.3 1 915 98 76 LEU N N 117.938 0.3 1 916 99 77 TYR H H 7.547 0.02 1 917 99 77 TYR HA H 4.15 0.02 1 918 99 77 TYR HB2 H 3.069 0.02 2 919 99 77 TYR HB3 H 2.849 0.02 2 920 99 77 TYR HD1 H 6.942 0.02 1 921 99 77 TYR HD2 H 6.942 0.02 1 922 99 77 TYR HE1 H 6.721 0.02 1 923 99 77 TYR HE2 H 6.721 0.02 1 924 99 77 TYR C C 178.767 0.3 1 925 99 77 TYR CA C 61.223 0.3 1 926 99 77 TYR CB C 37.038 0.3 1 927 99 77 TYR CD1 C 131.769 0.3 1 928 99 77 TYR CD2 C 131.769 0.3 1 929 99 77 TYR CE1 C 118.2 0.3 1 930 99 77 TYR CE2 C 118.2 0.3 1 931 99 77 TYR N N 117.957 0.3 1 932 100 78 ASP H H 8.292 0.02 1 933 100 78 ASP HA H 4.326 0.02 1 934 100 78 ASP HB2 H 2.597 0.02 2 935 100 78 ASP HB3 H 2.519 0.02 2 936 100 78 ASP C C 177.737 0.3 1 937 100 78 ASP CA C 57.875 0.3 1 938 100 78 ASP CB C 41.141 0.3 1 939 100 78 ASP N N 119.536 0.3 1 940 101 79 MET H H 7.226 0.02 1 941 101 79 MET HA H 3.964 0.02 1 942 101 79 MET HB2 H 2.09 0.02 1 943 101 79 MET HB3 H 2.09 0.02 1 944 101 79 MET HG2 H 2.248 0.02 1 945 101 79 MET HG3 H 2.248 0.02 1 946 101 79 MET HE H 1.654 0.02 1 947 101 79 MET C C 180.006 0.3 1 948 101 79 MET CA C 59.71 0.3 1 949 101 79 MET CB C 31.642 0.3 1 950 101 79 MET CG C 31.287 0.3 1 951 101 79 MET CE C 17.353 0.3 1 952 101 79 MET N N 118.757 0.3 1 953 102 80 LEU H H 8.472 0.02 1 954 102 80 LEU HA H 3.696 0.02 1 955 102 80 LEU HB2 H 1.895 0.02 2 956 102 80 LEU HB3 H 1.351 0.02 2 957 102 80 LEU HG H 1.702 0.02 1 958 102 80 LEU HD1 H 0.629 0.02 2 959 102 80 LEU HD2 H 0.631 0.02 2 960 102 80 LEU C C 178.566 0.3 1 961 102 80 LEU CA C 58.927 0.3 1 962 102 80 LEU CB C 41.485 0.3 1 963 102 80 LEU CG C 26.808 0.3 1 964 102 80 LEU CD1 C 24.753 0.3 1 965 102 80 LEU CD2 C 23.684 0.3 1 966 102 80 LEU N N 121.624 0.3 1 967 103 81 ARG H H 7.932 0.02 1 968 103 81 ARG HA H 3.97 0.02 1 969 103 81 ARG HB2 H 1.892 0.02 1 970 103 81 ARG HB3 H 1.892 0.02 1 971 103 81 ARG HG2 H 1.728 0.02 2 972 103 81 ARG HG3 H 1.567 0.02 2 973 103 81 ARG HD2 H 3.148 0.02 1 974 103 81 ARG HD3 H 3.148 0.02 1 975 103 81 ARG HE H 7.208 0.02 1 976 103 81 ARG C C 178.818 0.3 1 977 103 81 ARG CA C 59.503 0.3 1 978 103 81 ARG CB C 30.295 0.3 1 979 103 81 ARG CG C 28.272 0.3 1 980 103 81 ARG CD C 43.719 0.3 1 981 103 81 ARG N N 117.111 0.3 1 982 104 82 LYS H H 7.157 0.02 1 983 104 82 LYS HA H 4.222 0.02 1 984 104 82 LYS HB2 H 1.874 0.02 2 985 104 82 LYS HB3 H 1.719 0.02 2 986 104 82 LYS HG2 H 1.523 0.02 2 987 104 82 LYS HG3 H 1.389 0.02 2 988 104 82 LYS HD2 H 1.733 0.02 1 989 104 82 LYS HD3 H 1.733 0.02 1 990 104 82 LYS HE2 H 2.865 0.02 2 991 104 82 LYS HE3 H 2.771 0.02 2 992 104 82 LYS C C 177.556 0.3 1 993 104 82 LYS CA C 57.96 0.3 1 994 104 82 LYS CB C 34.227 0.3 1 995 104 82 LYS CG C 25.817 0.3 1 996 104 82 LYS CD C 30.033 0.3 1 997 104 82 LYS CE C 42.565 0.3 1 998 104 82 LYS N N 114.172 0.3 1 999 105 83 ASN H H 7.665 0.02 1 1000 105 83 ASN HA H 4.731 0.02 1 1001 105 83 ASN HB2 H 2.737 0.02 2 1002 105 83 ASN HB3 H 2.381 0.02 2 1003 105 83 ASN HD21 H 7.523 0.02 1 1004 105 83 ASN HD22 H 6.846 0.02 1 1005 105 83 ASN C C 172.822 0.3 1 1006 105 83 ASN CA C 54.843 0.3 1 1007 105 83 ASN CB C 42.645 0.3 1 1008 105 83 ASN N N 114.145 0.3 1 1009 105 83 ASN ND2 N 112.177 0.3 1 1010 106 84 LEU H H 7.439 0.02 1 1011 106 84 LEU HA H 4.671 0.02 1 1012 106 84 LEU HB2 H 1.905 0.02 2 1013 106 84 LEU HB3 H 0.958 0.02 2 1014 106 84 LEU HG H 1.844 0.02 1 1015 106 84 LEU HD1 H 0.805 0.02 2 1016 106 84 LEU HD2 H 0.68 0.02 2 1017 106 84 LEU C C 175.658 0.3 1 1018 106 84 LEU CA C 54.158 0.3 1 1019 106 84 LEU CB C 43.565 0.3 1 1020 106 84 LEU CG C 25.767 0.3 1 1021 106 84 LEU CD1 C 26.457 0.3 1 1022 106 84 LEU CD2 C 23.743 0.3 1 1023 106 84 LEU N N 118.6 0.3 1 1024 107 85 VAL H H 8.182 0.02 1 1025 107 85 VAL HA H 4.208 0.02 1 1026 107 85 VAL HB H 2.127 0.02 1 1027 107 85 VAL HG1 H 0.895 0.02 2 1028 107 85 VAL HG2 H 0.869 0.02 2 1029 107 85 VAL C C 176.054 0.3 1 1030 107 85 VAL CA C 62.216 0.3 1 1031 107 85 VAL CB C 33.58 0.3 1 1032 107 85 VAL CG1 C 21.476 0.3 1 1033 107 85 VAL CG2 C 21.247 0.3 1 1034 107 85 VAL N N 122.739 0.3 1 1035 108 86 THR H H 8.524 0.02 1 1036 108 86 THR HA H 4.336 0.02 1 1037 108 86 THR HB H 4.113 0.02 1 1038 108 86 THR HG2 H 1.155 0.02 1 1039 108 86 THR C C 174.216 0.3 1 1040 108 86 THR CA C 62.726 0.3 1 1041 108 86 THR CB C 70.08 0.3 1 1042 108 86 THR CG2 C 22.015 0.3 1 1043 108 86 THR N N 120.854 0.3 1 1044 109 87 LEU H H 8.313 0.02 1 1045 109 87 LEU HA H 4.352 0.02 1 1046 109 87 LEU HB2 H 1.541 0.02 1 1047 109 87 LEU HB3 H 1.541 0.02 1 1048 109 87 LEU HG H 1.577 0.02 1 1049 109 87 LEU HD1 H 0.801 0.02 2 1050 109 87 LEU HD2 H 0.775 0.02 2 1051 109 87 LEU C C 176.523 0.3 1 1052 109 87 LEU CA C 55.047 0.3 1 1053 109 87 LEU CB C 42.59 0.3 1 1054 109 87 LEU CG C 26.957 0.3 1 1055 109 87 LEU CD1 C 25.617 0.3 1 1056 109 87 LEU CD2 C 23.803 0.3 1 1057 109 87 LEU N N 125.529 0.3 1 1058 110 88 ALA H H 8.257 0.02 1 1059 110 88 ALA HA H 4.366 0.02 1 1060 110 88 ALA HB H 1.324 0.02 1 1061 110 88 ALA C C 176.847 0.3 1 1062 110 88 ALA CA C 52.628 0.3 1 1063 110 88 ALA CB C 19.706 0.3 1 1064 110 88 ALA N N 125.099 0.3 1 1065 111 89 THR H H 7.684 0.02 1 1066 111 89 THR HA H 4.057 0.02 1 1067 111 89 THR HB H 4.165 0.02 1 1068 111 89 THR HG2 H 1.077 0.02 1 1069 111 89 THR C C 179.289 0.3 1 1070 111 89 THR CA C 63.226 0.3 1 1071 111 89 THR CB C 71.025 0.3 1 1072 111 89 THR CG2 C 22.288 0.3 1 1073 111 89 THR N N 118.258 0.3 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 200 1 CM7 H1 H 7.77 0.02 1 2 200 1 CM7 H7 H 5.739 0.02 1 3 200 1 CM7 H8 H 5.644 0.02 1 4 200 1 CM7 H9 H 4.789 0.02 1 5 200 1 CM7 HD1 H 6.961 0.02 1 6 200 1 CM7 HD4 H 7.192 0.02 1 7 200 1 CM7 HD5 H 6.718 0.02 1 8 200 1 CM7 HE1 H 7.169 0.02 1 9 200 1 CM7 HE5 H 6.938 0.02 1 10 200 1 CM7 HE6 H 7.377 0.02 1 11 200 1 CM7 HH2 H 2.858 0.02 1 12 200 1 CM7 HH3 H 3.07 0.02 1 13 200 1 CM7 HH4 H 3.576 0.02 1 14 200 1 CM7 HHM H 1.172 0.02 1 15 200 1 CM7 HZ2 H 7.745 0.02 1 stop_ save_