data_25546 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; MDMX-295 ; _BMRB_accession_number 25546 _BMRB_flat_file_name bmr25546.str _Entry_type original _Submission_date 2015-03-20 _Accession_date 2015-03-20 _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 . . 2 Kriwacki Richard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 571 "13C chemical shifts" 398 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-25 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25536 MDMX-057 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 R. . 2 Kriwacki Richard W. . 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-295 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_CM5 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_CM5 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CM5 (5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE)" _BMRB_code CM5 _PDB_code CM5 _Molecular_mass 494.573 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C6 C6 C . 0 . ? C5 C5 C . 0 . ? C4 C4 C . 0 . ? C3 C3 C . 0 . ? C2 C2 C . 0 . ? C1 C1 C . 0 . ? O12 O12 O . 0 . ? C13 C13 C . 0 . ? C18 C18 C . 0 . ? O22 O22 O . 0 . ? C17 C17 C . 0 . ? O21 O21 O . 0 . ? O14 O14 O . 0 . ? C15 C15 C . 0 . ? C19 C19 C . 0 . ? O20 O20 O . 0 . ? C16 C16 C . 0 . ? O23 O23 O . 0 . ? C24 C24 C . 0 . ? O25 O25 O . 0 . ? C26 C26 C . 0 . ? C30 C30 C . 0 . ? O31 O31 O . 0 . ? C27 C27 C . 0 . ? O32 O32 O . 0 . ? C28 C28 C . 0 . ? O33 O33 O . 0 . ? C29 C29 C . 0 . ? O34 O34 O . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H6 H6 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H31A H31A H . 0 . ? H32A H32A H . 0 . ? H21A H21A H . 0 . ? H22A H22A H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H18 H18 H . 0 . ? H22 H22 H . 0 . ? H17 H17 H . 0 . ? H21 H21 H . 0 . ? H15 H15 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H20 H20 H . 0 . ? H16 H16 H . 0 . ? H24 H24 H . 0 . ? H26 H26 H . 0 . ? H301 H301 H . 0 . ? H302 H302 H . 0 . ? H31 H31 H . 0 . ? H27 H27 H . 0 . ? H32 H32 H . 0 . ? H28 H28 H . 0 . ? H33 H33 H . 0 . ? H29 H29 H . 0 . ? H34 H34 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 C7 C8 ? ? SING C7 C6 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C8 C9 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C9 C10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C10 C11 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C11 C6 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C6 C5 ? ? SING C6 H6 ? ? SING C5 C4 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C4 C3 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C3 C2 ? ? SING C3 H31A ? ? SING C3 H32A ? ? SING C2 C1 ? ? SING C2 H21A ? ? SING C2 H22A ? ? SING C1 O12 ? ? SING C1 H11 ? ? SING C1 H12 ? ? SING O12 C13 ? ? SING C13 C18 ? ? SING C13 O14 ? ? SING C13 H13 ? ? SING C18 O22 ? ? SING C18 C17 ? ? SING C18 H18 ? ? SING O22 H22 ? ? SING C17 O21 ? ? SING C17 C16 ? ? SING C17 H17 ? ? SING O21 H21 ? ? SING O14 C15 ? ? SING C15 C19 ? ? SING C15 C16 ? ? SING C15 H15 ? ? SING C19 O20 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING O20 H20 ? ? SING C16 O23 ? ? SING C16 H16 ? ? SING O23 C24 ? ? SING C24 O25 ? ? SING C24 C29 ? ? SING C24 H24 ? ? SING O25 C26 ? ? SING C26 C30 ? ? SING C26 C27 ? ? SING C26 H26 ? ? SING C30 O31 ? ? SING C30 H301 ? ? SING C30 H302 ? ? SING O31 H31 ? ? SING C27 O32 ? ? SING C27 C28 ? ? SING C27 H27 ? ? SING O32 H32 ? ? SING C28 O33 ? ? SING C28 C29 ? ? SING C28 H28 ? ? SING O33 H33 ? ? SING C29 O34 ? ? SING C29 H29 ? ? SING O34 H34 ? ? 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_CM5 '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_CM5 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, Braun 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_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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_ ####################### # 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 $CARA 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 HNCO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 8.533 0.02 1 2 23 1 GLN HA H 4.317 0.02 1 3 23 1 GLN HB2 H 1.91 0.02 1 4 23 1 GLN HB3 H 1.91 0.02 1 5 23 1 GLN HG2 H 2.291 0.02 1 6 23 1 GLN HG3 H 2.291 0.02 1 7 23 1 GLN C C 175.885 0.3 1 8 23 1 GLN CA C 56.053 0.3 1 9 23 1 GLN CB C 29.693 0.3 1 10 23 1 GLN CG C 34.049 0.3 1 11 23 1 GLN N N 121.991 0.3 1 12 24 2 ILE H H 8.127 0.02 1 13 24 2 ILE HA H 4.149 0.02 1 14 24 2 ILE HB H 1.807 0.02 1 15 24 2 ILE HG12 H 1.384 0.02 2 16 24 2 ILE HG13 H 1.117 0.02 2 17 24 2 ILE HG2 H 0.859 0.02 1 18 24 2 ILE HD1 H 0.799 0.02 1 19 24 2 ILE C C 175.65 0.3 1 20 24 2 ILE CA C 61.085 0.3 1 21 24 2 ILE CB C 38.887 0.3 1 22 24 2 ILE CG1 C 27.224 0.3 1 23 24 2 ILE CG2 C 17.844 0.3 1 24 24 2 ILE CD1 C 13.147 0.3 1 25 24 2 ILE N N 120.769 0.3 1 26 25 3 ASN H H 8.441 0.02 1 27 25 3 ASN HA H 4.717 0.02 1 28 25 3 ASN HB2 H 2.78 0.02 2 29 25 3 ASN HB3 H 2.74 0.02 2 30 25 3 ASN HD21 H 7.536 0.02 1 31 25 3 ASN HD22 H 6.786 0.02 1 32 25 3 ASN C C 174.775 0.3 1 33 25 3 ASN CA C 53.316 0.3 1 34 25 3 ASN CB C 39.252 0.3 1 35 25 3 ASN N N 121.926 0.3 1 36 25 3 ASN ND2 N 112.172 0.3 1 37 26 4 GLN H H 8.206 0.02 1 38 26 4 GLN HA H 4.569 0.02 1 39 26 4 GLN HB2 H 1.873 0.02 1 40 26 4 GLN HB3 H 1.873 0.02 1 41 26 4 GLN HG2 H 2.231 0.02 2 42 26 4 GLN HG3 H 1.999 0.02 2 43 26 4 GLN HE21 H 7.277 0.02 1 44 26 4 GLN HE22 H 6.633 0.02 1 45 26 4 GLN C C 175.291 0.3 1 46 26 4 GLN CA C 55.531 0.3 1 47 26 4 GLN CB C 31.943 0.3 1 48 26 4 GLN CG C 34.763 0.3 1 49 26 4 GLN N N 118.882 0.3 1 50 26 4 GLN NE2 N 110.912 0.3 1 51 27 5 VAL H H 9.411 0.02 1 52 27 5 VAL HA H 4.849 0.02 1 53 27 5 VAL HB H 1.854 0.02 1 54 27 5 VAL HG1 H 0.714 0.02 2 55 27 5 VAL HG2 H 0.773 0.02 2 56 27 5 VAL C C 173.9 0.3 1 57 27 5 VAL CA C 58.943 0.3 1 58 27 5 VAL CB C 35.761 0.3 1 59 27 5 VAL CG1 C 19.226 0.3 1 60 27 5 VAL CG2 C 22.242 0.3 1 61 27 5 VAL N N 114.037 0.3 1 62 28 6 ARG H H 8.904 0.02 1 63 28 6 ARG HA H 5.453 0.02 1 64 28 6 ARG HB2 H 1.87 0.02 2 65 28 6 ARG HB3 H 1.575 0.02 2 66 28 6 ARG HG2 H 1.665 0.02 2 67 28 6 ARG HG3 H 1.442 0.02 2 68 28 6 ARG HD2 H 3.089 0.02 1 69 28 6 ARG HD3 H 3.089 0.02 1 70 28 6 ARG HE H 7.222 0.02 1 71 28 6 ARG CA C 52.421 0.3 1 72 28 6 ARG CB C 33.438 0.3 1 73 28 6 ARG CG C 27.629 0.3 1 74 28 6 ARG CD C 43.804 0.3 1 75 28 6 ARG N N 121.82 0.3 1 76 29 7 PRO HA H 4.996 0.02 1 77 29 7 PRO HB2 H 1.851 0.02 2 78 29 7 PRO HB3 H 1.711 0.02 2 79 29 7 PRO HG2 H 1.806 0.02 2 80 29 7 PRO HG3 H 1.395 0.02 2 81 29 7 PRO HD2 H 4.134 0.02 2 82 29 7 PRO HD3 H 4.017 0.02 2 83 29 7 PRO CA C 61.767 0.3 1 84 29 7 PRO CB C 32.078 0.3 1 85 29 7 PRO CG C 28.065 0.3 1 86 29 7 PRO CD C 51.607 0.3 1 87 30 8 LYS H H 8.479 0.02 1 88 30 8 LYS HA H 4.202 0.02 1 89 30 8 LYS HB2 H 2.009 0.02 2 90 30 8 LYS HB3 H 1.875 0.02 2 91 30 8 LYS HG2 H 1.31 0.02 1 92 30 8 LYS HG3 H 1.31 0.02 1 93 30 8 LYS HD2 H 1.56 0.02 1 94 30 8 LYS HD3 H 1.56 0.02 1 95 30 8 LYS HE2 H 2.868 0.02 1 96 30 8 LYS HE3 H 2.868 0.02 1 97 30 8 LYS C C 177.557 0.3 1 98 30 8 LYS CA C 57.645 0.3 1 99 30 8 LYS CB C 33.858 0.3 1 100 30 8 LYS CG C 27.294 0.3 1 101 30 8 LYS CD C 29.329 0.3 1 102 30 8 LYS CE C 42.109 0.3 1 103 30 8 LYS N N 121.343 0.3 1 104 31 9 LEU H H 8.621 0.02 1 105 31 9 LEU HA H 4.066 0.02 1 106 31 9 LEU HB2 H 1.688 0.02 1 107 31 9 LEU HB3 H 1.688 0.02 1 108 31 9 LEU HG H 1.606 0.02 1 109 31 9 LEU HD1 H 0.9 0.02 1 110 31 9 LEU CA C 59.993 0.3 1 111 31 9 LEU CB C 39.677 0.3 1 112 31 9 LEU CG C 27.078 0.3 1 113 31 9 LEU CD1 C 24.218 0.3 1 114 31 9 LEU N N 121.732 0.3 1 115 32 10 PRO HA H 4.135 0.02 1 116 32 10 PRO HB2 H 2.247 0.02 2 117 32 10 PRO HB3 H 1.62 0.02 2 118 32 10 PRO HG2 H 1.961 0.02 2 119 32 10 PRO HG3 H 1.915 0.02 2 120 32 10 PRO HD2 H 3.72 0.02 2 121 32 10 PRO HD3 H 3.439 0.02 2 122 32 10 PRO CA C 66.355 0.3 1 123 32 10 PRO CB C 31.303 0.3 1 124 32 10 PRO CG C 28.651 0.3 1 125 32 10 PRO CD C 49.842 0.3 1 126 33 11 LEU H H 6.601 0.02 1 127 33 11 LEU HA H 3.982 0.02 1 128 33 11 LEU HB2 H 1.811 0.02 2 129 33 11 LEU HB3 H 1.095 0.02 2 130 33 11 LEU HG H 1.243 0.02 1 131 33 11 LEU HD1 H 0.696 0.02 2 132 33 11 LEU HD2 H 0.672 0.02 2 133 33 11 LEU C C 177.726 0.3 1 134 33 11 LEU CA C 55.985 0.3 1 135 33 11 LEU CB C 41.687 0.3 1 136 33 11 LEU CG C 27.386 0.3 1 137 33 11 LEU CD1 C 27.248 0.3 1 138 33 11 LEU CD2 C 22.729 0.3 1 139 33 11 LEU N N 113.389 0.3 1 140 34 12 LEU H H 8.414 0.02 1 141 34 12 LEU HA H 3.399 0.02 1 142 34 12 LEU HB2 H 1.676 0.02 2 143 34 12 LEU HB3 H 1.217 0.02 2 144 34 12 LEU HG H 1.623 0.02 1 145 34 12 LEU HD1 H 0.882 0.02 2 146 34 12 LEU HD2 H 0.843 0.02 2 147 34 12 LEU C C 177.467 0.3 1 148 34 12 LEU CA C 58.071 0.3 1 149 34 12 LEU CB C 41.726 0.3 1 150 34 12 LEU CG C 27.011 0.3 1 151 34 12 LEU CD1 C 24.036 0.3 1 152 34 12 LEU CD2 C 25.409 0.3 1 153 34 12 LEU N N 121.911 0.3 1 154 35 13 LYS H H 7.981 0.02 1 155 35 13 LYS HA H 3.807 0.02 1 156 35 13 LYS HB2 H 1.77 0.02 2 157 35 13 LYS HB3 H 1.707 0.02 2 158 35 13 LYS HG2 H 1.327 0.02 1 159 35 13 LYS HG3 H 1.327 0.02 1 160 35 13 LYS HD2 H 1.57 0.02 1 161 35 13 LYS HD3 H 1.57 0.02 1 162 35 13 LYS HE2 H 2.842 0.02 1 163 35 13 LYS HE3 H 2.842 0.02 1 164 35 13 LYS C C 180.207 0.3 1 165 35 13 LYS CA C 59.83 0.3 1 166 35 13 LYS CB C 32.193 0.3 1 167 35 13 LYS CG C 25.307 0.3 1 168 35 13 LYS CD C 29.177 0.3 1 169 35 13 LYS CE C 41.977 0.3 1 170 35 13 LYS N N 115.046 0.3 1 171 36 14 ILE H H 6.749 0.02 1 172 36 14 ILE HA H 3.315 0.02 1 173 36 14 ILE HB H 1.691 0.02 1 174 36 14 ILE HG12 H 1.397 0.02 2 175 36 14 ILE HG13 H 0.694 0.02 2 176 36 14 ILE HG2 H -0.267 0.02 1 177 36 14 ILE HD1 H 0.349 0.02 1 178 36 14 ILE C C 176.418 0.3 1 179 36 14 ILE CA C 64.315 0.3 1 180 36 14 ILE CB C 37.373 0.3 1 181 36 14 ILE CG1 C 28.831 0.3 1 182 36 14 ILE CG2 C 15.349 0.3 1 183 36 14 ILE CD1 C 13.219 0.3 1 184 36 14 ILE N N 120.133 0.3 1 185 37 15 LEU H H 7.643 0.02 1 186 37 15 LEU HA H 3.535 0.02 1 187 37 15 LEU HB2 H 1.351 0.02 2 188 37 15 LEU HB3 H 0.581 0.02 2 189 37 15 LEU HG H 1.619 0.02 1 190 37 15 LEU HD1 H 0.418 0.02 2 191 37 15 LEU HD2 H 0.118 0.02 2 192 37 15 LEU C C 180.263 0.3 1 193 37 15 LEU CA C 58.102 0.3 1 194 37 15 LEU CB C 38.981 0.3 1 195 37 15 LEU CG C 26.529 0.3 1 196 37 15 LEU CD1 C 23.032 0.3 1 197 37 15 LEU CD2 C 26.317 0.3 1 198 37 15 LEU N N 116.871 0.3 1 199 38 16 HIS H H 8.939 0.02 1 200 38 16 HIS HA H 4.662 0.02 1 201 38 16 HIS HB2 H 3.078 0.02 1 202 38 16 HIS HB3 H 3.078 0.02 1 203 38 16 HIS HD2 H 6.481 0.02 1 204 38 16 HIS HE1 H 7.943 0.02 1 205 38 16 HIS C C 179.936 0.3 1 206 38 16 HIS CA C 57.124 0.3 1 207 38 16 HIS CB C 30.617 0.3 1 208 38 16 HIS CD2 C 115.54 0.3 1 209 38 16 HIS CE1 C 138.349 0.3 1 210 38 16 HIS N N 117.736 0.3 1 211 39 17 ALA H H 7.96 0.02 1 212 39 17 ALA HA H 4.254 0.02 1 213 39 17 ALA HB H 1.74 0.02 1 214 39 17 ALA C C 178.764 0.3 1 215 39 17 ALA CA C 54.902 0.3 1 216 39 17 ALA CB C 17.989 0.3 1 217 39 17 ALA N N 124.182 0.3 1 218 40 18 ALA H H 7.652 0.02 1 219 40 18 ALA HA H 4.422 0.02 1 220 40 18 ALA HB H 1.766 0.02 1 221 40 18 ALA C C 176.261 0.3 1 222 40 18 ALA CA C 51.956 0.3 1 223 40 18 ALA CB C 20.906 0.3 1 224 40 18 ALA N N 118.208 0.3 1 225 41 19 GLY H H 7.687 0.02 1 226 41 19 GLY HA2 H 4.454 0.02 2 227 41 19 GLY HA3 H 3.626 0.02 2 228 41 19 GLY C C 174.412 0.3 1 229 41 19 GLY CA C 44.74 0.3 1 230 41 19 GLY N N 104.057 0.3 1 231 42 20 ALA H H 7.569 0.02 1 232 42 20 ALA HA H 3.637 0.02 1 233 42 20 ALA HB H 0.17 0.02 1 234 42 20 ALA C C 175.956 0.3 1 235 42 20 ALA CA C 52.536 0.3 1 236 42 20 ALA CB C 19.127 0.3 1 237 42 20 ALA N N 123.727 0.3 1 238 43 21 GLN H H 8.537 0.02 1 239 43 21 GLN HA H 4.379 0.02 1 240 43 21 GLN HB2 H 1.948 0.02 2 241 43 21 GLN HB3 H 1.808 0.02 2 242 43 21 GLN HG2 H 2.232 0.02 2 243 43 21 GLN HG3 H 2.178 0.02 2 244 43 21 GLN HE21 H 7.382 0.02 1 245 43 21 GLN HE22 H 6.704 0.02 1 246 43 21 GLN C C 175.528 0.3 1 247 43 21 GLN CA C 54.5 0.3 1 248 43 21 GLN CB C 31.835 0.3 1 249 43 21 GLN CG C 33.768 0.3 1 250 43 21 GLN N N 117.659 0.3 1 251 43 21 GLN NE2 N 112.028 0.3 1 252 44 22 GLY H H 8.545 0.02 1 253 44 22 GLY HA2 H 4.135 0.02 2 254 44 22 GLY HA3 H 3.748 0.02 2 255 44 22 GLY C C 174.073 0.3 1 256 44 22 GLY CA C 44.5 0.3 1 257 44 22 GLY N N 108.246 0.3 1 258 45 23 GLU H H 8.309 0.02 1 259 45 23 GLU HA H 4.61 0.02 1 260 45 23 GLU HB2 H 2.087 0.02 2 261 45 23 GLU HB3 H 1.801 0.02 2 262 45 23 GLU HG2 H 2.16 0.02 2 263 45 23 GLU HG3 H 2.097 0.02 2 264 45 23 GLU C C 174.007 0.3 1 265 45 23 GLU CA C 56.851 0.3 1 266 45 23 GLU CB C 32.797 0.3 1 267 45 23 GLU CG C 36.704 0.3 1 268 45 23 GLU N N 114.649 0.3 1 269 46 24 MET H H 6.881 0.02 1 270 46 24 MET HA H 5.06 0.02 1 271 46 24 MET HB2 H 1.658 0.02 1 272 46 24 MET HB3 H 1.658 0.02 1 273 46 24 MET HG2 H 2.319 0.02 2 274 46 24 MET HG3 H 2.219 0.02 2 275 46 24 MET HE H 1.69 0.02 1 276 46 24 MET C C 174.637 0.3 1 277 46 24 MET CA C 54.012 0.3 1 278 46 24 MET CB C 35.618 0.3 1 279 46 24 MET CG C 31.838 0.3 1 280 46 24 MET CE C 15.576 0.3 1 281 46 24 MET N N 115.512 0.3 1 282 47 25 PHE H H 8.618 0.02 1 283 47 25 PHE HA H 5.102 0.02 1 284 47 25 PHE HB2 H 3.634 0.02 2 285 47 25 PHE HB3 H 2.088 0.02 2 286 47 25 PHE HD1 H 6.929 0.02 1 287 47 25 PHE HD2 H 6.929 0.02 1 288 47 25 PHE HE1 H 6.944 0.02 1 289 47 25 PHE HE2 H 6.944 0.02 1 290 47 25 PHE HZ H 6.605 0.02 1 291 47 25 PHE C C 175.742 0.3 1 292 47 25 PHE CA C 57.167 0.3 1 293 47 25 PHE CB C 46.737 0.3 1 294 47 25 PHE CE1 C 131.953 0.3 1 295 47 25 PHE CE2 C 131.953 0.3 1 296 47 25 PHE CZ C 130.159 0.3 1 297 47 25 PHE N N 119.006 0.3 1 298 48 26 THR H H 9.14 0.02 1 299 48 26 THR HA H 4.979 0.02 1 300 48 26 THR HB H 4.741 0.02 1 301 48 26 THR HG2 H 1.293 0.02 1 302 48 26 THR C C 176.666 0.3 1 303 48 26 THR CA C 60.87 0.3 1 304 48 26 THR CB C 70.941 0.3 1 305 48 26 THR CG2 C 22.323 0.3 1 306 48 26 THR N N 110.826 0.3 1 307 49 27 VAL H H 9.104 0.02 1 308 49 27 VAL HA H 3.386 0.02 1 309 49 27 VAL HB H 2.025 0.02 1 310 49 27 VAL HG1 H 0.976 0.02 2 311 49 27 VAL HG2 H 0.772 0.02 2 312 49 27 VAL C C 177.726 0.3 1 313 49 27 VAL CA C 68.091 0.3 1 314 49 27 VAL CB C 31.332 0.3 1 315 49 27 VAL CG1 C 23.75 0.3 1 316 49 27 VAL CG2 C 21.838 0.3 1 317 49 27 VAL N N 121.955 0.3 1 318 50 28 LYS H H 8.168 0.02 1 319 50 28 LYS HA H 3.952 0.02 1 320 50 28 LYS HB2 H 1.832 0.02 2 321 50 28 LYS HB3 H 1.735 0.02 2 322 50 28 LYS HG2 H 1.51 0.02 2 323 50 28 LYS HG3 H 1.365 0.02 2 324 50 28 LYS HD2 H 1.655 0.02 2 325 50 28 LYS HD3 H 1.577 0.02 2 326 50 28 LYS HE2 H 2.949 0.02 2 327 50 28 LYS HE3 H 2.862 0.02 2 328 50 28 LYS C C 180.06 0.3 1 329 50 28 LYS CA C 60.196 0.3 1 330 50 28 LYS CB C 32.557 0.3 1 331 50 28 LYS CG C 25.401 0.3 1 332 50 28 LYS CD C 29.495 0.3 1 333 50 28 LYS CE C 42.156 0.3 1 334 50 28 LYS N N 118.624 0.3 1 335 51 29 GLU H H 7.884 0.02 1 336 51 29 GLU HA H 4.038 0.02 1 337 51 29 GLU HB2 H 2.872 0.02 2 338 51 29 GLU HB3 H 2.205 0.02 2 339 51 29 GLU HG2 H 2.496 0.02 2 340 51 29 GLU HG3 H 2.358 0.02 2 341 51 29 GLU C C 178.583 0.3 1 342 51 29 GLU CA C 59.622 0.3 1 343 51 29 GLU CB C 31.206 0.3 1 344 51 29 GLU CG C 38.002 0.3 1 345 51 29 GLU N N 119.782 0.3 1 346 52 30 VAL H H 8.268 0.02 1 347 52 30 VAL HA H 3.253 0.02 1 348 52 30 VAL HB H 2.359 0.02 1 349 52 30 VAL HG1 H 0.885 0.02 2 350 52 30 VAL HG2 H 0.81 0.02 2 351 52 30 VAL C C 177.546 0.3 1 352 52 30 VAL CA C 67.725 0.3 1 353 52 30 VAL CB C 31.073 0.3 1 354 52 30 VAL CG1 C 21.405 0.3 1 355 52 30 VAL CG2 C 22.65 0.3 1 356 52 30 VAL N N 119.239 0.3 1 357 53 31 MET H H 8.221 0.02 1 358 53 31 MET HA H 4.191 0.02 1 359 53 31 MET HB2 H 2.695 0.02 2 360 53 31 MET HB3 H 2.603 0.02 2 361 53 31 MET HG2 H 2.201 0.02 2 362 53 31 MET HG3 H 1.935 0.02 2 363 53 31 MET HE H 1.696 0.02 1 364 53 31 MET C C 178.64 0.3 1 365 53 31 MET CA C 57.503 0.3 1 366 53 31 MET CB C 32.543 0.3 1 367 53 31 MET CG C 30.638 0.3 1 368 53 31 MET CE C 17.003 0.3 1 369 53 31 MET N N 114.767 0.3 1 370 54 32 HIS H H 8.086 0.02 1 371 54 32 HIS HA H 4.14 0.02 1 372 54 32 HIS HB2 H 3.142 0.02 2 373 54 32 HIS HB3 H 3.01 0.02 2 374 54 32 HIS HD2 H 7.091 0.02 1 375 54 32 HIS HE1 H 7.655 0.02 1 376 54 32 HIS C C 178.531 0.3 1 377 54 32 HIS CA C 59.967 0.3 1 378 54 32 HIS CB C 30.18 0.3 1 379 54 32 HIS CD2 C 118.473 0.3 1 380 54 32 HIS CE1 C 139.015 0.3 1 381 54 32 HIS N N 118.978 0.3 1 382 55 33 TYR H H 8.466 0.02 1 383 55 33 TYR HA H 3.865 0.02 1 384 55 33 TYR HB2 H 2.848 0.02 2 385 55 33 TYR HB3 H 2.654 0.02 2 386 55 33 TYR HD1 H 7.017 0.02 1 387 55 33 TYR HD2 H 7.017 0.02 1 388 55 33 TYR HE1 H 6.744 0.02 1 389 55 33 TYR HE2 H 6.744 0.02 1 390 55 33 TYR C C 177.684 0.3 1 391 55 33 TYR CA C 63.483 0.3 1 392 55 33 TYR CB C 38.826 0.3 1 393 55 33 TYR CD1 C 133.401 0.3 1 394 55 33 TYR CD2 C 133.401 0.3 1 395 55 33 TYR CE1 C 118.493 0.3 1 396 55 33 TYR CE2 C 118.493 0.3 1 397 55 33 TYR N N 116.937 0.3 1 398 56 34 LEU H H 8.445 0.02 1 399 56 34 LEU C C 178.438 0.3 1 400 56 34 LEU CA C 58.625 0.3 1 401 56 34 LEU CB C 41.698 0.3 1 402 56 34 LEU N N 121.122 0.3 1 403 57 35 GLY H H 7.63 0.02 1 404 57 35 GLY HA2 H 3.866 0.02 1 405 57 35 GLY HA3 H 3.866 0.02 1 406 57 35 GLY C C 175.796 0.3 1 407 57 35 GLY CA C 46.882 0.3 1 408 57 35 GLY N N 105.294 0.3 1 409 58 36 GLN H H 7.682 0.02 1 410 58 36 GLN HA H 3.831 0.02 1 411 58 36 GLN HB2 H 1.815 0.02 1 412 58 36 GLN HB3 H 1.815 0.02 1 413 58 36 GLN HG2 H 2.044 0.02 1 414 58 36 GLN HG3 H 2.044 0.02 1 415 58 36 GLN HE21 H 7.445 0.02 1 416 58 36 GLN HE22 H 6.9 0.02 1 417 58 36 GLN C C 177.478 0.3 1 418 58 36 GLN CA C 58.471 0.3 1 419 58 36 GLN CB C 28.358 0.3 1 420 58 36 GLN CG C 33.846 0.3 1 421 58 36 GLN N N 119.08 0.3 1 422 58 36 GLN NE2 N 112.07 0.3 1 423 59 37 TYR H H 8.515 0.02 1 424 59 37 TYR HA H 3.809 0.02 1 425 59 37 TYR HB2 H 3.309 0.02 2 426 59 37 TYR HB3 H 2.999 0.02 2 427 59 37 TYR HD1 H 6.816 0.02 1 428 59 37 TYR HD2 H 6.816 0.02 1 429 59 37 TYR HE1 H 6.853 0.02 1 430 59 37 TYR HE2 H 6.853 0.02 1 431 59 37 TYR C C 176.215 0.3 1 432 59 37 TYR CA C 62.349 0.3 1 433 59 37 TYR CB C 38.397 0.3 1 434 59 37 TYR CD1 C 132.897 0.3 1 435 59 37 TYR CD2 C 132.897 0.3 1 436 59 37 TYR CE1 C 118.724 0.3 1 437 59 37 TYR CE2 C 118.724 0.3 1 438 59 37 TYR N N 121.14 0.3 1 439 60 38 ILE H H 7.589 0.02 1 440 60 38 ILE HA H 3.282 0.02 1 441 60 38 ILE HB H 1.866 0.02 1 442 60 38 ILE HG12 H 1.928 0.02 2 443 60 38 ILE HG13 H 0.976 0.02 2 444 60 38 ILE HG2 H 0.865 0.02 1 445 60 38 ILE HD1 H 0.983 0.02 1 446 60 38 ILE C C 177.952 0.3 1 447 60 38 ILE CA C 65.516 0.3 1 448 60 38 ILE CB C 38.334 0.3 1 449 60 38 ILE CG1 C 30.566 0.3 1 450 60 38 ILE CG2 C 19.262 0.3 1 451 60 38 ILE CD1 C 15.306 0.3 1 452 60 38 ILE N N 116.941 0.3 1 453 61 39 MET H H 7.736 0.02 1 454 61 39 MET HA H 4.511 0.02 1 455 61 39 MET HB2 H 2.489 0.02 1 456 61 39 MET HB3 H 2.489 0.02 1 457 61 39 MET HG2 H 2.128 0.02 1 458 61 39 MET HG3 H 2.128 0.02 1 459 61 39 MET HE H 1.696 0.02 1 460 61 39 MET C C 180.579 0.3 1 461 61 39 MET CA C 57.598 0.3 1 462 61 39 MET CB C 31.334 0.3 1 463 61 39 MET CG C 30.334 0.3 1 464 61 39 MET CE C 16.048 0.3 1 465 61 39 MET N N 115.944 0.3 1 466 62 40 VAL H H 9.046 0.02 1 467 62 40 VAL HA H 3.835 0.02 1 468 62 40 VAL HB H 2.09 0.02 1 469 62 40 VAL HG1 H 1.039 0.02 2 470 62 40 VAL HG2 H 0.927 0.02 2 471 62 40 VAL C C 178.786 0.3 1 472 62 40 VAL CA C 65.635 0.3 1 473 62 40 VAL CB C 31.692 0.3 1 474 62 40 VAL CG1 C 22.124 0.3 1 475 62 40 VAL CG2 C 20.884 0.3 1 476 62 40 VAL N N 121.027 0.3 1 477 63 41 LYS H H 7.835 0.02 1 478 63 41 LYS HA H 4.055 0.02 1 479 63 41 LYS HB2 H 1.574 0.02 2 480 63 41 LYS HB3 H 1.296 0.02 2 481 63 41 LYS HG2 H 0.836 0.02 1 482 63 41 LYS HG3 H 0.836 0.02 1 483 63 41 LYS HD2 H 1.254 0.02 2 484 63 41 LYS HD3 H 1.157 0.02 2 485 63 41 LYS HE2 H 2.749 0.02 1 486 63 41 LYS HE3 H 2.749 0.02 1 487 63 41 LYS HZ H 6.676 0.02 1 488 63 41 LYS C C 174.784 0.3 1 489 63 41 LYS CA C 55.877 0.3 1 490 63 41 LYS CB C 31.179 0.3 1 491 63 41 LYS CG C 24.865 0.3 1 492 63 41 LYS CD C 28.532 0.3 1 493 63 41 LYS CE C 42.048 0.3 1 494 63 41 LYS N N 116.925 0.3 1 495 64 42 GLN H H 7.664 0.02 1 496 64 42 GLN HA H 3.652 0.02 1 497 64 42 GLN HB2 H 2.059 0.02 2 498 64 42 GLN HB3 H 1.994 0.02 2 499 64 42 GLN HG2 H 2.161 0.02 1 500 64 42 GLN HG3 H 2.161 0.02 1 501 64 42 GLN HE21 H 7.477 0.02 1 502 64 42 GLN HE22 H 6.712 0.02 1 503 64 42 GLN C C 175.55 0.3 1 504 64 42 GLN CA C 56.698 0.3 1 505 64 42 GLN CB C 26.101 0.3 1 506 64 42 GLN CG C 34.571 0.3 1 507 64 42 GLN N N 115.39 0.3 1 508 64 42 GLN NE2 N 111.505 0.3 1 509 65 43 LEU H H 8.06 0.02 1 510 65 43 LEU HA H 4.443 0.02 1 511 65 43 LEU HB2 H 1.812 0.02 2 512 65 43 LEU HB3 H 1.471 0.02 2 513 65 43 LEU HG H 1.383 0.02 1 514 65 43 LEU HD1 H 0.764 0.02 2 515 65 43 LEU HD2 H 0.762 0.02 2 516 65 43 LEU C C 175.979 0.3 1 517 65 43 LEU CA C 54.475 0.3 1 518 65 43 LEU CB C 41.665 0.3 1 519 65 43 LEU CG C 26.547 0.3 1 520 65 43 LEU CD1 C 26.523 0.3 1 521 65 43 LEU CD2 C 21.616 0.3 1 522 65 43 LEU N N 115.745 0.3 1 523 66 44 TYR H H 6.881 0.02 1 524 66 44 TYR HA H 5.27 0.02 1 525 66 44 TYR HB2 H 3.126 0.02 2 526 66 44 TYR HB3 H 2.486 0.02 2 527 66 44 TYR HD1 H 6.863 0.02 1 528 66 44 TYR HD2 H 6.863 0.02 1 529 66 44 TYR HE1 H 6.856 0.02 1 530 66 44 TYR HE2 H 6.856 0.02 1 531 66 44 TYR C C 174.107 0.3 1 532 66 44 TYR CA C 54.569 0.3 1 533 66 44 TYR CB C 39.535 0.3 1 534 66 44 TYR CD1 C 133.927 0.3 1 535 66 44 TYR CD2 C 133.927 0.3 1 536 66 44 TYR CE1 C 118.729 0.3 1 537 66 44 TYR CE2 C 118.729 0.3 1 538 66 44 TYR N N 113.559 0.3 1 539 67 45 ASP H H 8.311 0.02 1 540 67 45 ASP HA H 4.428 0.02 1 541 67 45 ASP HB2 H 3.234 0.02 2 542 67 45 ASP HB3 H 2.386 0.02 2 543 67 45 ASP C C 176.779 0.3 1 544 67 45 ASP CA C 53.867 0.3 1 545 67 45 ASP CB C 43.117 0.3 1 546 67 45 ASP N N 122.377 0.3 1 547 68 46 GLN H H 8.564 0.02 1 548 68 46 GLN HA H 3.891 0.02 1 549 68 46 GLN HB2 H 2.079 0.02 2 550 68 46 GLN HB3 H 1.963 0.02 2 551 68 46 GLN HG2 H 2.336 0.02 1 552 68 46 GLN HG3 H 2.336 0.02 1 553 68 46 GLN HE21 H 7.477 0.02 1 554 68 46 GLN HE22 H 6.604 0.02 1 555 68 46 GLN C C 177.122 0.3 1 556 68 46 GLN CA C 58.767 0.3 1 557 68 46 GLN CB C 28.883 0.3 1 558 68 46 GLN CG C 34.153 0.3 1 559 68 46 GLN N N 123.286 0.3 1 560 68 46 GLN NE2 N 111.854 0.3 1 561 69 47 GLN H H 8.365 0.02 1 562 69 47 GLN HA H 4.338 0.02 1 563 69 47 GLN HB2 H 2.116 0.02 2 564 69 47 GLN HB3 H 2.033 0.02 2 565 69 47 GLN HG2 H 2.299 0.02 1 566 69 47 GLN HG3 H 2.299 0.02 1 567 69 47 GLN HE21 H 7.619 0.02 1 568 69 47 GLN HE22 H 6.788 0.02 1 569 69 47 GLN C C 176.272 0.3 1 570 69 47 GLN CA C 56.914 0.3 1 571 69 47 GLN CB C 29.828 0.3 1 572 69 47 GLN CG C 34.358 0.3 1 573 69 47 GLN N N 115.517 0.3 1 574 69 47 GLN NE2 N 112.019 0.3 1 575 70 48 GLU H H 8.227 0.02 1 576 70 48 GLU HA H 4.472 0.02 1 577 70 48 GLU HB2 H 1.719 0.02 1 578 70 48 GLU HB3 H 1.719 0.02 1 579 70 48 GLU HG2 H 2.125 0.02 2 580 70 48 GLU HG3 H 1.994 0.02 2 581 70 48 GLU C C 175.832 0.3 1 582 70 48 GLU CA C 54.974 0.3 1 583 70 48 GLU CB C 29.537 0.3 1 584 70 48 GLU CG C 36.242 0.3 1 585 70 48 GLU N N 122.421 0.3 1 586 71 49 GLN H H 8.209 0.02 1 587 71 49 GLN HA H 4.436 0.02 1 588 71 49 GLN HB2 H 1.921 0.02 1 589 71 49 GLN HB3 H 1.921 0.02 1 590 71 49 GLN HG2 H 2.435 0.02 1 591 71 49 GLN HG3 H 2.435 0.02 1 592 71 49 GLN HE21 H 7.32 0.02 1 593 71 49 GLN HE22 H 6.705 0.02 1 594 71 49 GLN C C 174.308 0.3 1 595 71 49 GLN CA C 59.391 0.3 1 596 71 49 GLN CB C 28.075 0.3 1 597 71 49 GLN CG C 34.326 0.3 1 598 71 49 GLN N N 119.32 0.3 1 599 71 49 GLN NE2 N 109.674 0.3 1 600 72 50 HIS H H 7.392 0.02 1 601 72 50 HIS HA H 4.193 0.02 1 602 72 50 HIS HB2 H 2.984 0.02 2 603 72 50 HIS HB3 H 2.669 0.02 2 604 72 50 HIS HD2 H 5.192 0.02 1 605 72 50 HIS HE1 H 7.757 0.02 1 606 72 50 HIS C C 173.866 0.3 1 607 72 50 HIS CA C 56.032 0.3 1 608 72 50 HIS CB C 31.037 0.3 1 609 72 50 HIS CD2 C 118.949 0.3 1 610 72 50 HIS CE1 C 139.868 0.3 1 611 72 50 HIS N N 109.93 0.3 1 612 73 51 MET H H 7.693 0.02 1 613 73 51 MET HA H 4.592 0.02 1 614 73 51 MET HB2 H 1.554 0.02 1 615 73 51 MET HB3 H 1.554 0.02 1 616 73 51 MET HG2 H 2.244 0.02 1 617 73 51 MET HG3 H 2.244 0.02 1 618 73 51 MET HE H 1.704 0.02 1 619 73 51 MET C C 174.242 0.3 1 620 73 51 MET CA C 52.955 0.3 1 621 73 51 MET CB C 31.351 0.3 1 622 73 51 MET CG C 30.857 0.3 1 623 73 51 MET CE C 14.896 0.3 1 624 73 51 MET N N 119.471 0.3 1 625 74 52 VAL H H 8.444 0.02 1 626 74 52 VAL HA H 3.925 0.02 1 627 74 52 VAL HB H 0.864 0.02 1 628 74 52 VAL HG1 H 0.526 0.02 2 629 74 52 VAL HG2 H 0.427 0.02 2 630 74 52 VAL C C 174.851 0.3 1 631 74 52 VAL CA C 61.355 0.3 1 632 74 52 VAL CB C 32.479 0.3 1 633 74 52 VAL CG1 C 21.818 0.3 1 634 74 52 VAL CG2 C 21.904 0.3 1 635 74 52 VAL N N 122.811 0.3 1 636 75 53 TYR H H 8.253 0.02 1 637 75 53 TYR HA H 4.766 0.02 1 638 75 53 TYR HB2 H 3.052 0.02 2 639 75 53 TYR HB3 H 2.693 0.02 2 640 75 53 TYR HD1 H 7.016 0.02 1 641 75 53 TYR HD2 H 7.016 0.02 1 642 75 53 TYR HE1 H 6.881 0.02 1 643 75 53 TYR HE2 H 6.881 0.02 1 644 75 53 TYR C C 174.923 0.3 1 645 75 53 TYR CA C 57.567 0.3 1 646 75 53 TYR CB C 38.494 0.3 1 647 75 53 TYR CD1 C 133.672 0.3 1 648 75 53 TYR CD2 C 133.672 0.3 1 649 75 53 TYR CE1 C 118.82 0.3 1 650 75 53 TYR CE2 C 118.82 0.3 1 651 75 53 TYR N N 125.895 0.3 1 652 76 54 CYS H H 8.269 0.02 1 653 76 54 CYS HA H 4.748 0.02 1 654 76 54 CYS HB2 H 3.254 0.02 2 655 76 54 CYS HB3 H 2.215 0.02 2 656 76 54 CYS C C 174.231 0.3 1 657 76 54 CYS CA C 55.95 0.3 1 658 76 54 CYS CB C 29.488 0.3 1 659 76 54 CYS N N 116.829 0.3 1 660 77 55 GLY H H 8.506 0.02 1 661 77 55 GLY HA2 H 3.935 0.02 2 662 77 55 GLY HA3 H 3.855 0.02 2 663 77 55 GLY C C 174.662 0.3 1 664 77 55 GLY CA C 47.002 0.3 1 665 77 55 GLY N N 111.816 0.3 1 666 78 56 GLY H H 8.893 0.02 1 667 78 56 GLY HA2 H 3.997 0.02 2 668 78 56 GLY HA3 H 3.846 0.02 2 669 78 56 GLY C C 172.811 0.3 1 670 78 56 GLY CA C 45.562 0.3 1 671 78 56 GLY N N 113.07 0.3 1 672 79 57 ASP H H 7.797 0.02 1 673 79 57 ASP HA H 4.889 0.02 1 674 79 57 ASP HB2 H 2.571 0.02 2 675 79 57 ASP HB3 H 2.45 0.02 2 676 79 57 ASP C C 176.302 0.3 1 677 79 57 ASP CA C 52.93 0.3 1 678 79 57 ASP CB C 47.082 0.3 1 679 79 57 ASP N N 119.638 0.3 1 680 80 58 LEU H H 8.587 0.02 1 681 80 58 LEU HA H 4.074 0.02 1 682 80 58 LEU HB2 H 1.608 0.02 2 683 80 58 LEU HB3 H 1.469 0.02 2 684 80 58 LEU HG H 1.52 0.02 1 685 80 58 LEU HD1 H 0.861 0.02 1 686 80 58 LEU HD2 H 0.861 0.02 1 687 80 58 LEU C C 179.059 0.3 1 688 80 58 LEU CA C 58.408 0.3 1 689 80 58 LEU CB C 42.289 0.3 1 690 80 58 LEU CG C 27.106 0.3 1 691 80 58 LEU CD1 C 24.372 0.3 1 692 80 58 LEU N N 128.693 0.3 1 693 81 59 LEU H H 9.987 0.02 1 694 81 59 LEU HA H 3.871 0.02 1 695 81 59 LEU HB2 H 1.759 0.02 2 696 81 59 LEU HB3 H 1.491 0.02 2 697 81 59 LEU HG H 1.577 0.02 1 698 81 59 LEU HD1 H 0.868 0.02 2 699 81 59 LEU HD2 H 0.694 0.02 2 700 81 59 LEU C C 178.542 0.3 1 701 81 59 LEU CA C 58.456 0.3 1 702 81 59 LEU CB C 42.517 0.3 1 703 81 59 LEU CG C 27.529 0.3 1 704 81 59 LEU CD1 C 26.545 0.3 1 705 81 59 LEU CD2 C 22.73 0.3 1 706 81 59 LEU N N 118.808 0.3 1 707 82 60 GLY H H 7.572 0.02 1 708 82 60 GLY HA2 H 3.986 0.02 1 709 82 60 GLY HA3 H 3.986 0.02 1 710 82 60 GLY C C 176.907 0.3 1 711 82 60 GLY CA C 47.887 0.3 1 712 82 60 GLY N N 105.718 0.3 1 713 83 61 GLU H H 7.531 0.02 1 714 83 61 GLU HA H 3.988 0.02 1 715 83 61 GLU HB2 H 2.073 0.02 1 716 83 61 GLU HB3 H 2.073 0.02 1 717 83 61 GLU HG2 H 2.223 0.02 2 718 83 61 GLU HG3 H 2.087 0.02 2 719 83 61 GLU C C 179.215 0.3 1 720 83 61 GLU CA C 58.838 0.3 1 721 83 61 GLU CB C 29.385 0.3 1 722 83 61 GLU CG C 36.255 0.3 1 723 83 61 GLU N N 121.784 0.3 1 724 84 62 LEU H H 7.726 0.02 1 725 84 62 LEU HA H 4.035 0.02 1 726 84 62 LEU HB2 H 1.608 0.02 2 727 84 62 LEU HB3 H 1.456 0.02 2 728 84 62 LEU HG H 1.521 0.02 1 729 84 62 LEU HD1 H 0.652 0.02 2 730 84 62 LEU HD2 H 0.63 0.02 2 731 84 62 LEU C C 178.842 0.3 1 732 84 62 LEU CA C 57.207 0.3 1 733 84 62 LEU CB C 42.255 0.3 1 734 84 62 LEU CG C 27.043 0.3 1 735 84 62 LEU CD1 C 24.378 0.3 1 736 84 62 LEU CD2 C 24.886 0.3 1 737 84 62 LEU N N 118.571 0.3 1 738 85 63 LEU H H 8.098 0.02 1 739 85 63 LEU HA H 3.819 0.02 1 740 85 63 LEU HB2 H 1.72 0.02 2 741 85 63 LEU HB3 H 1.199 0.02 2 742 85 63 LEU HG H 1.574 0.02 1 743 85 63 LEU HD1 H 0.446 0.02 2 744 85 63 LEU HD2 H 0.375 0.02 2 745 85 63 LEU C C 177.773 0.3 1 746 85 63 LEU CA C 55.997 0.3 1 747 85 63 LEU CB C 43.697 0.3 1 748 85 63 LEU CG C 26.956 0.3 1 749 85 63 LEU CD1 C 26.994 0.3 1 750 85 63 LEU CD2 C 24.784 0.3 1 751 85 63 LEU N N 115.231 0.3 1 752 86 64 GLY H H 7.993 0.02 1 753 86 64 GLY HA2 H 3.899 0.02 2 754 86 64 GLY HA3 H 3.768 0.02 2 755 86 64 GLY C C 174.143 0.3 1 756 86 64 GLY CA C 46.221 0.3 1 757 86 64 GLY N N 107.7 0.3 1 758 87 65 ARG H H 7.42 0.02 1 759 87 65 ARG HA H 4.655 0.02 1 760 87 65 ARG HB2 H 2.044 0.02 2 761 87 65 ARG HB3 H 1.467 0.02 2 762 87 65 ARG HG2 H 1.475 0.02 2 763 87 65 ARG HG3 H 1.33 0.02 2 764 87 65 ARG HD2 H 3.155 0.02 1 765 87 65 ARG HD3 H 3.155 0.02 1 766 87 65 ARG C C 174.72 0.3 1 767 87 65 ARG CA C 54.04 0.3 1 768 87 65 ARG CB C 34.139 0.3 1 769 87 65 ARG CG C 26.302 0.3 1 770 87 65 ARG CD C 43.525 0.3 1 771 87 65 ARG N N 113.457 0.3 1 772 88 66 GLN H H 8.68 0.02 1 773 88 66 GLN HA H 4.074 0.02 1 774 88 66 GLN HB2 H 2.036 0.02 1 775 88 66 GLN HB3 H 2.036 0.02 1 776 88 66 GLN HG2 H 2.37 0.02 1 777 88 66 GLN HG3 H 2.37 0.02 1 778 88 66 GLN HE21 H 7.498 0.02 1 779 88 66 GLN HE22 H 7.14 0.02 1 780 88 66 GLN C C 175.946 0.3 1 781 88 66 GLN CA C 56.932 0.3 1 782 88 66 GLN CB C 29.695 0.3 1 783 88 66 GLN CG C 34.379 0.3 1 784 88 66 GLN N N 116.39 0.3 1 785 88 66 GLN NE2 N 113.537 0.3 1 786 89 67 SER H H 7.643 0.02 1 787 89 67 SER HA H 5.434 0.02 1 788 89 67 SER HB2 H 3.824 0.02 2 789 89 67 SER HB3 H 3.422 0.02 2 790 89 67 SER C C 173.062 0.3 1 791 89 67 SER CA C 56.819 0.3 1 792 89 67 SER CB C 66.322 0.3 1 793 89 67 SER N N 110.868 0.3 1 794 90 68 PHE H H 8.563 0.02 1 795 90 68 PHE HA H 4.696 0.02 1 796 90 68 PHE HB2 H 3.261 0.02 2 797 90 68 PHE HB3 H 2.931 0.02 2 798 90 68 PHE HD1 H 6.786 0.02 1 799 90 68 PHE HD2 H 6.786 0.02 1 800 90 68 PHE HE1 H 6.875 0.02 1 801 90 68 PHE HE2 H 6.875 0.02 1 802 90 68 PHE HZ H 7.096 0.02 1 803 90 68 PHE C C 170.352 0.3 1 804 90 68 PHE CA C 57.382 0.3 1 805 90 68 PHE CB C 40.007 0.3 1 806 90 68 PHE CD1 C 133.659 0.3 1 807 90 68 PHE CE1 C 130.664 0.3 1 808 90 68 PHE CE2 C 130.664 0.3 1 809 90 68 PHE CZ C 128.953 0.3 1 810 90 68 PHE N N 115.543 0.3 1 811 91 69 SER H H 8.971 0.02 1 812 91 69 SER HA H 5.36 0.02 1 813 91 69 SER HB2 H 4.019 0.02 2 814 91 69 SER HB3 H 3.562 0.02 2 815 91 69 SER CA C 54.621 0.3 1 816 91 69 SER CB C 65.235 0.3 1 817 91 69 SER N N 113.76 0.3 1 818 92 70 VAL HA H 3.897 0.02 1 819 92 70 VAL HB H 2.071 0.02 1 820 92 70 VAL HG1 H 0.831 0.02 2 821 92 70 VAL HG2 H 0.36 0.02 2 822 92 70 VAL CA C 64.112 0.3 1 823 92 70 VAL CB C 31.017 0.3 1 824 92 70 VAL CG1 C 22.354 0.3 1 825 92 70 VAL CG2 C 18.373 0.3 1 826 93 71 LYS H H 8.072 0.02 1 827 93 71 LYS HA H 3.965 0.02 1 828 93 71 LYS HB2 H 1.427 0.02 1 829 93 71 LYS HB3 H 1.427 0.02 1 830 93 71 LYS HG2 H 1.076 0.02 2 831 93 71 LYS HG3 H 0.984 0.02 2 832 93 71 LYS HD2 H 1.268 0.02 1 833 93 71 LYS HD3 H 1.268 0.02 1 834 93 71 LYS HE2 H 2.291 0.02 1 835 93 71 LYS HE3 H 2.291 0.02 1 836 93 71 LYS C C 177.088 0.3 1 837 93 71 LYS CA C 57.231 0.3 1 838 93 71 LYS CB C 32.007 0.3 1 839 93 71 LYS CG C 25.616 0.3 1 840 93 71 LYS CD C 28.818 0.3 1 841 93 71 LYS CE C 41.56 0.3 1 842 93 71 LYS N N 116.633 0.3 1 843 94 72 ASP H H 7.449 0.02 1 844 94 72 ASP HA H 4.975 0.02 1 845 94 72 ASP HB2 H 2.849 0.02 2 846 94 72 ASP HB3 H 2.492 0.02 2 847 94 72 ASP CA C 51.255 0.3 1 848 94 72 ASP CB C 41.242 0.3 1 849 94 72 ASP N N 115.257 0.3 1 850 95 73 PRO HA H 4.427 0.02 1 851 95 73 PRO HB2 H 1.95 0.02 1 852 95 73 PRO HB3 H 1.95 0.02 1 853 95 73 PRO HG2 H 1.947 0.02 2 854 95 73 PRO HG3 H 1.826 0.02 2 855 95 73 PRO HD2 H 3.711 0.02 2 856 95 73 PRO HD3 H 3.383 0.02 2 857 95 73 PRO CA C 63.352 0.3 1 858 95 73 PRO CB C 32.055 0.3 1 859 95 73 PRO CG C 26.676 0.3 1 860 95 73 PRO CD C 49.862 0.3 1 861 96 74 SER H H 8.06 0.02 1 862 96 74 SER HA H 4.222 0.02 1 863 96 74 SER HB2 H 3.978 0.02 1 864 96 74 SER HB3 H 3.978 0.02 1 865 96 74 SER CA C 64.292 0.3 1 866 96 74 SER CB C 61.726 0.3 1 867 96 74 SER N N 118.817 0.3 1 868 97 75 PRO HA H 4.351 0.02 1 869 97 75 PRO HB2 H 2.156 0.02 2 870 97 75 PRO HB3 H 1.17 0.02 2 871 97 75 PRO HG2 H 1.932 0.02 2 872 97 75 PRO HG3 H 1.746 0.02 2 873 97 75 PRO HD2 H 3.719 0.02 1 874 97 75 PRO HD3 H 3.719 0.02 1 875 97 75 PRO CA C 65.764 0.3 1 876 97 75 PRO CB C 31.316 0.3 1 877 97 75 PRO CG C 28.202 0.3 1 878 97 75 PRO CD C 50.734 0.3 1 879 98 76 LEU H H 7.127 0.02 1 880 98 76 LEU HA H 3.628 0.02 1 881 98 76 LEU HB2 H 1.519 0.02 2 882 98 76 LEU HB3 H 1.179 0.02 2 883 98 76 LEU HD1 H 0.578 0.02 2 884 98 76 LEU HD2 H 0.503 0.02 2 885 98 76 LEU CA C 57.147 0.3 1 886 98 76 LEU CB C 41.472 0.3 1 887 98 76 LEU CD1 C 24.529 0.3 1 888 98 76 LEU CD2 C 24.963 0.3 1 889 98 76 LEU N N 117.964 0.3 1 890 99 77 TYR H H 7.594 0.02 1 891 99 77 TYR HA H 4.16 0.02 1 892 99 77 TYR HB2 H 3.075 0.02 2 893 99 77 TYR HB3 H 2.913 0.02 2 894 99 77 TYR HD1 H 6.976 0.02 1 895 99 77 TYR HD2 H 6.976 0.02 1 896 99 77 TYR HE1 H 6.689 0.02 1 897 99 77 TYR HE2 H 6.689 0.02 1 898 99 77 TYR C C 178.914 0.3 1 899 99 77 TYR CA C 60.912 0.3 1 900 99 77 TYR CB C 36.928 0.3 1 901 99 77 TYR CD1 C 132.316 0.3 1 902 99 77 TYR CD2 C 132.316 0.3 1 903 99 77 TYR CE1 C 118.234 0.3 1 904 99 77 TYR CE2 C 118.234 0.3 1 905 99 77 TYR N N 118.182 0.3 1 906 100 78 ASP H H 8.262 0.02 1 907 100 78 ASP HA H 4.322 0.02 1 908 100 78 ASP HB2 H 2.606 0.02 2 909 100 78 ASP HB3 H 2.534 0.02 2 910 100 78 ASP C C 177.737 0.3 1 911 100 78 ASP CA C 57.639 0.3 1 912 100 78 ASP CB C 40.893 0.3 1 913 100 78 ASP N N 119.704 0.3 1 914 101 79 MET H H 7.276 0.02 1 915 101 79 MET HA H 3.974 0.02 1 916 101 79 MET HB2 H 2.095 0.02 1 917 101 79 MET HB3 H 2.095 0.02 1 918 101 79 MET HG2 H 2.235 0.02 2 919 101 79 MET HG3 H 2.19 0.02 2 920 101 79 MET HE H 1.672 0.02 1 921 101 79 MET C C 180.08 0.3 1 922 101 79 MET CA C 59.109 0.3 1 923 101 79 MET CB C 31.566 0.3 1 924 101 79 MET CG C 31.329 0.3 1 925 101 79 MET CE C 17.01 0.3 1 926 101 79 MET N N 118.844 0.3 1 927 102 80 LEU H H 8.497 0.02 1 928 102 80 LEU HA H 3.702 0.02 1 929 102 80 LEU HB2 H 1.879 0.02 2 930 102 80 LEU HB3 H 1.391 0.02 2 931 102 80 LEU HG H 1.728 0.02 1 932 102 80 LEU HD1 H 0.682 0.02 2 933 102 80 LEU HD2 H 0.654 0.02 2 934 102 80 LEU C C 178.566 0.3 1 935 102 80 LEU CA C 58.646 0.3 1 936 102 80 LEU CB C 41.243 0.3 1 937 102 80 LEU CG C 26.667 0.3 1 938 102 80 LEU CD1 C 23.005 0.3 1 939 102 80 LEU CD2 C 23.713 0.3 1 940 102 80 LEU N N 121.869 0.3 1 941 103 81 ARG H H 7.902 0.02 1 942 103 81 ARG HA H 3.96 0.02 1 943 103 81 ARG HB2 H 1.917 0.02 1 944 103 81 ARG HB3 H 1.917 0.02 1 945 103 81 ARG HG2 H 1.752 0.02 2 946 103 81 ARG HG3 H 1.593 0.02 2 947 103 81 ARG HD2 H 3.173 0.02 1 948 103 81 ARG HD3 H 3.173 0.02 1 949 103 81 ARG HE H 6.78 0.02 1 950 103 81 ARG C C 178.818 0.3 1 951 103 81 ARG CA C 59.269 0.3 1 952 103 81 ARG CB C 30.031 0.3 1 953 103 81 ARG CG C 28.054 0.3 1 954 103 81 ARG CD C 43.363 0.3 1 955 103 81 ARG N N 117.292 0.3 1 956 104 82 LYS H H 7.176 0.02 1 957 104 82 LYS HA H 4.23 0.02 1 958 104 82 LYS HB2 H 1.71 0.02 1 959 104 82 LYS HB3 H 1.71 0.02 1 960 104 82 LYS HG2 H 1.525 0.02 2 961 104 82 LYS HG3 H 1.388 0.02 2 962 104 82 LYS HD2 H 1.734 0.02 1 963 104 82 LYS HD3 H 1.734 0.02 1 964 104 82 LYS HE2 H 2.883 0.02 2 965 104 82 LYS HE3 H 2.779 0.02 2 966 104 82 LYS C C 177.556 0.3 1 967 104 82 LYS CA C 57.648 0.3 1 968 104 82 LYS CB C 34.16 0.3 1 969 104 82 LYS CG C 25.462 0.3 1 970 104 82 LYS CD C 29.814 0.3 1 971 104 82 LYS CE C 42.455 0.3 1 972 104 82 LYS N N 114.385 0.3 1 973 105 83 ASN H H 7.669 0.02 1 974 105 83 ASN HA H 4.748 0.02 1 975 105 83 ASN HB2 H 2.736 0.02 2 976 105 83 ASN HB3 H 2.392 0.02 2 977 105 83 ASN HD21 H 7.54 0.02 1 978 105 83 ASN HD22 H 6.887 0.02 1 979 105 83 ASN C C 172.822 0.3 1 980 105 83 ASN CA C 54.721 0.3 1 981 105 83 ASN CB C 42.36 0.3 1 982 105 83 ASN N N 114.31 0.3 1 983 105 83 ASN ND2 N 112.264 0.3 1 984 106 84 LEU H H 7.464 0.02 1 985 106 84 LEU HA H 4.74 0.02 1 986 106 84 LEU HB2 H 1.894 0.02 2 987 106 84 LEU HB3 H 0.983 0.02 2 988 106 84 LEU HG H 1.857 0.02 1 989 106 84 LEU HD1 H 0.797 0.02 2 990 106 84 LEU HD2 H 0.678 0.02 2 991 106 84 LEU C C 175.658 0.3 1 992 106 84 LEU CA C 54.27 0.3 1 993 106 84 LEU CB C 43.39 0.3 1 994 106 84 LEU CG C 25.657 0.3 1 995 106 84 LEU CD1 C 26.426 0.3 1 996 106 84 LEU CD2 C 23.454 0.3 1 997 106 84 LEU N N 118.69 0.3 1 998 107 85 VAL H H 8.201 0.02 1 999 107 85 VAL HA H 4.195 0.02 1 1000 107 85 VAL HB H 2.117 0.02 1 1001 107 85 VAL HG1 H 0.899 0.02 2 1002 107 85 VAL HG2 H 0.869 0.02 2 1003 107 85 VAL C C 176.054 0.3 1 1004 107 85 VAL CA C 62.107 0.3 1 1005 107 85 VAL CB C 33.327 0.3 1 1006 107 85 VAL CG1 C 21.096 0.3 1 1007 107 85 VAL CG2 C 21.247 0.3 1 1008 107 85 VAL N N 122.918 0.3 1 1009 108 86 THR H H 8.532 0.02 1 1010 108 86 THR HA H 4.333 0.02 1 1011 108 86 THR HB H 4.114 0.02 1 1012 108 86 THR HG2 H 1.159 0.02 1 1013 108 86 THR C C 174.216 0.3 1 1014 108 86 THR CA C 62.534 0.3 1 1015 108 86 THR CB C 69.689 0.3 1 1016 108 86 THR CG2 C 21.925 0.3 1 1017 108 86 THR N N 121.137 0.3 1 1018 109 87 LEU H H 8.322 0.02 1 1019 109 87 LEU HA H 4.356 0.02 1 1020 109 87 LEU HB2 H 1.549 0.02 1 1021 109 87 LEU HB3 H 1.549 0.02 1 1022 109 87 LEU HG H 1.567 0.02 1 1023 109 87 LEU HD1 H 0.809 0.02 2 1024 109 87 LEU HD2 H 0.78 0.02 2 1025 109 87 LEU C C 176.523 0.3 1 1026 109 87 LEU CA C 54.909 0.3 1 1027 109 87 LEU CB C 42.289 0.3 1 1028 109 87 LEU CG C 27.122 0.3 1 1029 109 87 LEU CD1 C 25.39 0.3 1 1030 109 87 LEU CD2 C 23.716 0.3 1 1031 109 87 LEU N N 125.668 0.3 1 1032 110 88 ALA H H 8.265 0.02 1 1033 110 88 ALA HA H 4.365 0.02 1 1034 110 88 ALA HB H 1.333 0.02 1 1035 110 88 ALA C C 176.847 0.3 1 1036 110 88 ALA CA C 52.445 0.3 1 1037 110 88 ALA CB C 19.617 0.3 1 1038 110 88 ALA N N 125.196 0.3 1 1039 111 89 THR H H 7.674 0.02 1 1040 111 89 THR HA H 4.06 0.02 1 1041 111 89 THR HB H 4.168 0.02 1 1042 111 89 THR HG2 H 1.081 0.02 1 1043 111 89 THR CA C 63.062 0.3 1 1044 111 89 THR CB C 70.901 0.3 1 1045 111 89 THR CG2 C 22.137 0.3 1 1046 111 89 THR N N 118.353 0.3 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA 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 HNCO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 CM5 H1 H 7.623 0.02 1 2 200 1 CM5 H7 H 5.618 0.02 1 3 200 1 CM5 H8 H 5.529 0.02 1 4 200 1 CM5 H9 H 4.610 0.02 1 5 200 1 CM5 HD1 H 6.933 0.02 1 6 200 1 CM5 HD3 H 7.166 0.02 1 7 200 1 CM5 HD4 H 7.199 0.02 1 8 200 1 CM5 HD5 H 7.526 0.02 1 9 200 1 CM5 HE1 H 6.979 0.02 1 10 200 1 CM5 HE5 H 6.573 0.02 1 11 200 1 CM5 HE6 H 6.543 0.02 1 12 200 1 CM5 HH2 H 2.859 0.02 1 13 200 1 CM5 HH3 H 3.070 0.02 1 14 200 1 CM5 HH4 H 3.572 0.02 1 15 200 1 CM5 HHM H 1.189 0.02 1 16 200 1 CM5 HM1 H 3.717 0.02 1 17 200 1 CM5 HZ2 H 7.208 0.02 1 stop_ save_