data_25538 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mdmx-SJ212 ; _BMRB_accession_number 25538 _BMRB_flat_file_name bmr25538.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" 584 "13C chemical shifts" 401 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-25 original BMRB . 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-SJ212 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'CARBOXYMYCOBACTIN T' $entity_48L 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 . _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_48L _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_48L (4-({(4S,5R)-4-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one)" _BMRB_code 48L _PDB_code 48L _Molecular_mass 643.931 _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 N N N . 0 . ? CG1 CG1 C . 0 . ? CG2 CG2 C . 0 . ? CG3 CG3 C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CD3 CD3 C . 0 . ? CD4 CD4 C . 0 . ? CD5 CD5 C . 0 . ? CD6 CD6 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CE3 CE3 C . 0 . ? CE4 CE4 C . 0 . ? CE5 CE5 C . 0 . ? CE6 CE6 C . 0 . ? CZ1 CZ1 C . 0 . ? CZ2 CZ2 C . 0 . ? CZ3 CZ3 C . 0 . ? CL CL CL . 0 . ? CM1 CM1 C . 0 . ? CM2 CM2 C . 0 . ? CM3 CM3 C . 0 . ? C1 C1 C . 0 . ? N1 N1 N . 0 . ? O1 O1 O . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? C3 C3 C . 0 . ? N3 N3 N . 0 . ? O3 O3 O . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? O5 O5 O . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? BR BR BR . 0 . ? F F F . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HD5 HD5 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HE5 HE5 H . 0 . ? HE6 HE6 H . 0 . ? HZ2 HZ2 H . 0 . ? HM11 HM11 H . 0 . ? HM12 HM12 H . 0 . ? HM13 HM13 H . 0 . ? HM21 HM21 H . 0 . ? HM22 HM22 H . 0 . ? HM23 HM23 H . 0 . ? HM31 HM31 H . 0 . ? HM32 HM32 H . 0 . ? HM33 HM33 H . 0 . ? HN1 HN1 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 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 DOUB N C6 ? ? SING N C7 ? ? DOUB CG1 CD1 ? ? SING CG1 CD2 ? ? SING CG1 C8 ? ? DOUB CG2 CD3 ? ? SING CG2 CD4 ? ? SING CG2 C7 ? ? DOUB CG3 CD5 ? ? SING CG3 CD6 ? ? SING CG3 C6 ? ? SING CD1 CE1 ? ? DOUB CD2 CE2 ? ? SING CD3 CE4 ? ? DOUB CD4 CE3 ? ? SING CD4 F ? ? SING CD5 CE5 ? ? DOUB CD6 CE6 ? ? SING CD6 O6 ? ? DOUB CE1 CZ1 ? ? SING CE2 CZ1 ? ? SING CE3 CZ2 ? ? DOUB CE4 CZ2 ? ? DOUB CE5 CZ3 ? ? SING CE6 CZ3 ? ? SING CZ3 O3 ? ? SING CM1 O3 ? ? SING CM2 C9 ? ? SING CM3 C9 ? ? SING C1 N1 ? ? DOUB C1 O1 ? ? SING C1 C4 ? ? SING N1 C2 ? ? SING C2 C3 ? ? SING N2 C3 ? ? SING N2 C4 ? ? SING N2 C5 ? ? SING N3 C5 ? ? SING N3 C6 ? ? SING N3 C8 ? ? DOUB C5 O5 ? ? SING O6 C9 ? ? SING C7 C8 ? ? SING CZ1 CL ? ? SING CE4 BR ? ? SING CD1 HD1 ? ? SING CD2 HD2 ? ? SING CD3 HD3 ? ? SING CD5 HD5 ? ? SING CE1 HE1 ? ? SING CE2 HE2 ? ? SING CE3 HE3 ? ? SING CE5 HE5 ? ? SING CE6 HE6 ? ? SING CZ2 HZ2 ? ? SING CM1 HM11 ? ? SING CM1 HM12 ? ? SING CM1 HM13 ? ? SING CM2 HM21 ? ? SING CM2 HM22 ? ? SING CM2 HM23 ? ? SING CM3 HM31 ? ? SING CM3 HM32 ? ? SING CM3 HM33 ? ? SING N1 HN1 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C7 H7 ? ? SING C8 H8 ? ? SING C9 H9 ? ? 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_48L '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_48L 0.6 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_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_ _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 8.519 0.02 1 2 23 1 GLN HA H 4.313 0.02 1 3 23 1 GLN HB2 H 2.022 0.02 2 4 23 1 GLN HB3 H 1.905 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 175.885 0.3 1 8 23 1 GLN CA C 56.257 0.3 1 9 23 1 GLN CB C 29.764 0.3 1 10 23 1 GLN CG C 34.208 0.3 1 11 23 1 GLN N N 121.937 0.3 1 12 24 2 ILE H H 8.122 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 1.108 0.02 2 17 24 2 ILE HG2 H 0.855 0.02 1 18 24 2 ILE HD1 H 0.789 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 38.977 0.3 1 22 24 2 ILE CG1 C 27.412 0.3 1 23 24 2 ILE CG2 C 18.004 0.3 1 24 24 2 ILE CD1 C 13.386 0.3 1 25 24 2 ILE N N 120.669 0.3 1 26 25 3 ASN H H 8.436 0.02 1 27 25 3 ASN HA H 4.702 0.02 1 28 25 3 ASN HB2 H 2.778 0.02 2 29 25 3 ASN HB3 H 2.726 0.02 2 30 25 3 ASN HD21 H 6.868 0.02 1 31 25 3 ASN HD22 H 7.523 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 39.301 0.3 1 35 25 3 ASN N N 121.886 0.3 1 36 25 3 ASN ND2 N 112.074 0.3 1 37 26 4 GLN H H 8.208 0.02 1 38 26 4 GLN HA H 4.582 0.02 1 39 26 4 GLN HB2 H 1.881 0.02 2 40 26 4 GLN HB3 H 1.835 0.02 2 41 26 4 GLN HG2 H 2.23 0.02 2 42 26 4 GLN HG3 H 1.995 0.02 2 43 26 4 GLN HE21 H 6.624 0.02 1 44 26 4 GLN HE22 H 7.26 0.02 1 45 26 4 GLN C C 175.291 0.3 1 46 26 4 GLN CA C 55.64 0.3 1 47 26 4 GLN CB C 32.218 0.3 1 48 26 4 GLN CG C 35.028 0.3 1 49 26 4 GLN N N 118.706 0.3 1 50 26 4 GLN NE2 N 110.773 0.3 1 51 27 5 VAL H H 9.401 0.02 1 52 27 5 VAL HA H 4.876 0.02 1 53 27 5 VAL HB H 1.819 0.02 1 54 27 5 VAL HG1 H 0.76 0.02 2 55 27 5 VAL HG2 H 0.708 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 36.014 0.3 1 59 27 5 VAL CG1 C 22.481 0.3 1 60 27 5 VAL CG2 C 19.314 0.3 1 61 27 5 VAL N N 113.658 0.3 1 62 28 6 ARG H H 8.904 0.02 1 63 28 6 ARG HA H 5.457 0.02 1 64 28 6 ARG HB2 H 1.864 0.02 2 65 28 6 ARG HB3 H 1.568 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 3.09 0.02 1 69 28 6 ARG HD3 H 3.09 0.02 1 70 28 6 ARG HE H 7.194 0.02 1 71 28 6 ARG CA C 52.571 0.3 1 72 28 6 ARG CB C 33.652 0.3 1 73 28 6 ARG CG C 27.738 0.3 1 74 28 6 ARG CD C 43.876 0.3 1 75 28 6 ARG N N 121.535 0.3 1 76 28 6 ARG NE N 113.752 0.3 1 77 29 7 PRO HA H 5.009 0.02 1 78 29 7 PRO HB2 H 1.69 0.02 1 79 29 7 PRO HB3 H 1.69 0.02 1 80 29 7 PRO HG2 H 1.799 0.02 2 81 29 7 PRO HG3 H 1.398 0.02 2 82 29 7 PRO HD2 H 4.133 0.02 2 83 29 7 PRO HD3 H 4.011 0.02 2 84 29 7 PRO CA C 61.94 0.3 1 85 29 7 PRO CB C 32.254 0.3 1 86 29 7 PRO CG C 28.168 0.3 1 87 29 7 PRO CD C 51.77 0.3 1 88 30 8 LYS H H 8.477 0.02 1 89 30 8 LYS HA H 4.201 0.02 1 90 30 8 LYS HB2 H 2.013 0.02 2 91 30 8 LYS HB3 H 1.868 0.02 2 92 30 8 LYS HG2 H 1.415 0.02 2 93 30 8 LYS HG3 H 1.312 0.02 2 94 30 8 LYS HD2 H 1.742 0.02 1 95 30 8 LYS HD3 H 1.742 0.02 1 96 30 8 LYS HE2 H 2.767 0.02 1 97 30 8 LYS HE3 H 2.767 0.02 1 98 30 8 LYS C C 177.557 0.3 1 99 30 8 LYS CA C 57.385 0.3 1 100 30 8 LYS CB C 33.85 0.3 1 101 30 8 LYS CG C 27.457 0.3 1 102 30 8 LYS CD C 29.948 0.3 1 103 30 8 LYS CE C 42.611 0.3 1 104 30 8 LYS N N 121.258 0.3 1 105 31 9 LEU H H 8.599 0.02 1 106 31 9 LEU HA H 4.062 0.02 1 107 31 9 LEU HB2 H 1.688 0.02 1 108 31 9 LEU HB3 H 1.688 0.02 1 109 31 9 LEU HG H 1.59 0.02 1 110 31 9 LEU HD1 H 0.894 0.02 1 111 31 9 LEU HD2 H 0.894 0.02 1 112 31 9 LEU CA C 60.196 0.3 1 113 31 9 LEU CB C 39.775 0.3 1 114 31 9 LEU CG C 27.405 0.3 1 115 31 9 LEU CD1 C 24.372 0.3 1 116 31 9 LEU N N 121.577 0.3 1 117 32 10 PRO HA H 4.137 0.02 1 118 32 10 PRO HB2 H 2.245 0.02 2 119 32 10 PRO HB3 H 1.613 0.02 2 120 32 10 PRO HG2 H 1.951 0.02 2 121 32 10 PRO HG3 H 1.911 0.02 2 122 32 10 PRO HD2 H 3.72 0.02 2 123 32 10 PRO HD3 H 3.436 0.02 2 124 32 10 PRO CA C 66.485 0.3 1 125 32 10 PRO CB C 31.586 0.3 1 126 32 10 PRO CG C 28.881 0.3 1 127 32 10 PRO CD C 50.007 0.3 1 128 33 11 LEU H H 6.61 0.02 1 129 33 11 LEU HA H 3.975 0.02 1 130 33 11 LEU HB2 H 1.811 0.02 2 131 33 11 LEU HB3 H 1.084 0.02 2 132 33 11 LEU HG H 1.226 0.02 1 133 33 11 LEU HD1 H 0.682 0.02 2 134 33 11 LEU HD2 H 0.657 0.02 2 135 33 11 LEU C C 177.726 0.3 1 136 33 11 LEU CA C 56.14 0.3 1 137 33 11 LEU CB C 41.83 0.3 1 138 33 11 LEU CG C 27.681 0.3 1 139 33 11 LEU CD1 C 27.576 0.3 1 140 33 11 LEU CD2 C 23.118 0.3 1 141 33 11 LEU N N 113.299 0.3 1 142 34 12 LEU H H 8.411 0.02 1 143 34 12 LEU HA H 3.396 0.02 1 144 34 12 LEU HB2 H 1.683 0.02 2 145 34 12 LEU HB3 H 1.207 0.02 2 146 34 12 LEU HG H 1.597 0.02 1 147 34 12 LEU HD1 H 0.866 0.02 2 148 34 12 LEU HD2 H 0.836 0.02 2 149 34 12 LEU C C 177.467 0.3 1 150 34 12 LEU CA C 58.261 0.3 1 151 34 12 LEU CB C 41.836 0.3 1 152 34 12 LEU CG C 26.398 0.3 1 153 34 12 LEU CD1 C 24.274 0.3 1 154 34 12 LEU CD2 C 25.75 0.3 1 155 34 12 LEU N N 121.73 0.3 1 156 35 13 LYS H H 7.964 0.02 1 157 35 13 LYS HA H 3.804 0.02 1 158 35 13 LYS HB2 H 1.774 0.02 2 159 35 13 LYS HB3 H 1.697 0.02 2 160 35 13 LYS HG2 H 1.317 0.02 1 161 35 13 LYS HG3 H 1.317 0.02 1 162 35 13 LYS HD2 H 1.557 0.02 1 163 35 13 LYS HD3 H 1.557 0.02 1 164 35 13 LYS HE2 H 2.835 0.02 1 165 35 13 LYS HE3 H 2.835 0.02 1 166 35 13 LYS C C 180.207 0.3 1 167 35 13 LYS CA C 60.14 0.3 1 168 35 13 LYS CB C 32.569 0.3 1 169 35 13 LYS CG C 25.227 0.3 1 170 35 13 LYS CD C 29.741 0.3 1 171 35 13 LYS CE C 42.148 0.3 1 172 35 13 LYS N N 114.927 0.3 1 173 36 14 ILE H H 6.739 0.02 1 174 36 14 ILE HA H 3.303 0.02 1 175 36 14 ILE HB H 1.668 0.02 1 176 36 14 ILE HG12 H 1.413 0.02 2 177 36 14 ILE HG13 H 0.671 0.02 2 178 36 14 ILE HG2 H -0.292 0.02 1 179 36 14 ILE HD1 H 0.348 0.02 1 180 36 14 ILE C C 176.418 0.3 1 181 36 14 ILE CA C 64.484 0.3 1 182 36 14 ILE CB C 37.629 0.3 1 183 36 14 ILE CG1 C 29.058 0.3 1 184 36 14 ILE CG2 C 15.599 0.3 1 185 36 14 ILE CD1 C 13.546 0.3 1 186 36 14 ILE N N 119.935 0.3 1 187 37 15 LEU H H 7.633 0.02 1 188 37 15 LEU HA H 3.528 0.02 1 189 37 15 LEU HB2 H 1.348 0.02 2 190 37 15 LEU HB3 H 0.572 0.02 2 191 37 15 LEU HG H 1.616 0.02 1 192 37 15 LEU HD1 H 0.416 0.02 2 193 37 15 LEU HD2 H 0.112 0.02 2 194 37 15 LEU C C 180.263 0.3 1 195 37 15 LEU CA C 58.225 0.3 1 196 37 15 LEU CB C 39.142 0.3 1 197 37 15 LEU CG C 26.632 0.3 1 198 37 15 LEU CD1 C 23.252 0.3 1 199 37 15 LEU CD2 C 26.493 0.3 1 200 37 15 LEU N N 116.682 0.3 1 201 38 16 HIS H H 8.932 0.02 1 202 38 16 HIS HA H 4.682 0.02 1 203 38 16 HIS HB2 H 3.072 0.02 1 204 38 16 HIS HB3 H 3.072 0.02 1 205 38 16 HIS HD2 H 6.469 0.02 1 206 38 16 HIS HE1 H 7.951 0.02 1 207 38 16 HIS C C 179.936 0.3 1 208 38 16 HIS CA C 57.291 0.3 1 209 38 16 HIS CB C 30.732 0.3 1 210 38 16 HIS CD2 C 115.087 0.3 1 211 38 16 HIS CE1 C 137.829 0.3 1 212 38 16 HIS N N 117.463 0.3 1 213 39 17 ALA H H 7.951 0.02 1 214 39 17 ALA HA H 4.251 0.02 1 215 39 17 ALA HB H 1.734 0.02 1 216 39 17 ALA C C 178.764 0.3 1 217 39 17 ALA CA C 55.123 0.3 1 218 39 17 ALA CB C 18.111 0.3 1 219 39 17 ALA N N 124.102 0.3 1 220 40 18 ALA H H 7.647 0.02 1 221 40 18 ALA HA H 4.421 0.02 1 222 40 18 ALA HB H 1.757 0.02 1 223 40 18 ALA C C 176.261 0.3 1 224 40 18 ALA CA C 52.136 0.3 1 225 40 18 ALA CB C 21.112 0.3 1 226 40 18 ALA N N 118.164 0.3 1 227 41 19 GLY H H 7.677 0.02 1 228 41 19 GLY HA2 H 4.455 0.02 2 229 41 19 GLY HA3 H 3.633 0.02 2 230 41 19 GLY C C 174.412 0.3 1 231 41 19 GLY CA C 44.854 0.3 1 232 41 19 GLY N N 103.894 0.3 1 233 42 20 ALA H H 7.559 0.02 1 234 42 20 ALA HA H 3.63 0.02 1 235 42 20 ALA HB H 0.157 0.02 1 236 42 20 ALA C C 175.956 0.3 1 237 42 20 ALA CA C 52.68 0.3 1 238 42 20 ALA CB C 19.233 0.3 1 239 42 20 ALA N N 123.549 0.3 1 240 43 21 GLN H H 8.531 0.02 1 241 43 21 GLN HA H 4.378 0.02 1 242 43 21 GLN HB2 H 1.95 0.02 2 243 43 21 GLN HB3 H 1.799 0.02 2 244 43 21 GLN HG2 H 2.235 0.02 2 245 43 21 GLN HG3 H 2.169 0.02 2 246 43 21 GLN HE21 H 6.697 0.02 1 247 43 21 GLN HE22 H 7.368 0.02 1 248 43 21 GLN C C 175.528 0.3 1 249 43 21 GLN CA C 54.619 0.3 1 250 43 21 GLN CB C 32.196 0.3 1 251 43 21 GLN CG C 33.733 0.3 1 252 43 21 GLN N N 117.516 0.3 1 253 43 21 GLN NE2 N 111.909 0.3 1 254 44 22 GLY H H 8.535 0.02 1 255 44 22 GLY HA2 H 4.129 0.02 2 256 44 22 GLY HA3 H 3.752 0.02 2 257 44 22 GLY C C 174.073 0.3 1 258 44 22 GLY CA C 44.623 0.3 1 259 44 22 GLY N N 108.084 0.3 1 260 45 23 GLU H H 8.293 0.02 1 261 45 23 GLU HA H 4.61 0.02 1 262 45 23 GLU HB2 H 2.081 0.02 2 263 45 23 GLU HB3 H 1.804 0.02 2 264 45 23 GLU HG2 H 2.152 0.02 2 265 45 23 GLU HG3 H 2.095 0.02 2 266 45 23 GLU C C 174.007 0.3 1 267 45 23 GLU CA C 56.85 0.3 1 268 45 23 GLU CB C 33.035 0.3 1 269 45 23 GLU CG C 36.79 0.3 1 270 45 23 GLU N N 114.485 0.3 1 271 46 24 MET H H 6.871 0.02 1 272 46 24 MET HA H 5.047 0.02 1 273 46 24 MET HB2 H 1.655 0.02 1 274 46 24 MET HB3 H 1.655 0.02 1 275 46 24 MET HG2 H 2.31 0.02 2 276 46 24 MET HG3 H 2.224 0.02 2 277 46 24 MET HE H 1.873 0.02 1 278 46 24 MET C C 174.637 0.3 1 279 46 24 MET CA C 54.239 0.3 1 280 46 24 MET CB C 35.727 0.3 1 281 46 24 MET CG C 32.025 0.3 1 282 46 24 MET CE C 17.055 0.3 1 283 46 24 MET N N 115.37 0.3 1 284 47 25 PHE H H 8.611 0.02 1 285 47 25 PHE HA H 5.104 0.02 1 286 47 25 PHE HB2 H 3.638 0.02 2 287 47 25 PHE HB3 H 2.081 0.02 2 288 47 25 PHE HD1 H 6.843 0.02 1 289 47 25 PHE HD2 H 6.843 0.02 1 290 47 25 PHE HE1 H 6.934 0.02 1 291 47 25 PHE HE2 H 6.934 0.02 1 292 47 25 PHE HZ H 6.589 0.02 1 293 47 25 PHE C C 175.742 0.3 1 294 47 25 PHE CA C 57.365 0.3 1 295 47 25 PHE CB C 46.882 0.3 1 296 47 25 PHE CD1 C 133.182 0.3 1 297 47 25 PHE CD2 C 133.182 0.3 1 298 47 25 PHE CE1 C 131.303 0.3 1 299 47 25 PHE CE2 C 131.303 0.3 1 300 47 25 PHE CZ C 129.697 0.3 1 301 47 25 PHE N N 118.922 0.3 1 302 48 26 THR H H 9.113 0.02 1 303 48 26 THR HA H 4.982 0.02 1 304 48 26 THR HB H 4.74 0.02 1 305 48 26 THR HG2 H 1.288 0.02 1 306 48 26 THR C C 176.666 0.3 1 307 48 26 THR CA C 61.021 0.3 1 308 48 26 THR CB C 71.136 0.3 1 309 48 26 THR CG2 C 22.461 0.3 1 310 48 26 THR N N 110.603 0.3 1 311 49 27 VAL H H 9.074 0.02 1 312 49 27 VAL HA H 3.393 0.02 1 313 49 27 VAL HB H 2.008 0.02 1 314 49 27 VAL HG1 H 0.948 0.02 2 315 49 27 VAL HG2 H 0.859 0.02 2 316 49 27 VAL C C 177.726 0.3 1 317 49 27 VAL CA C 68.209 0.3 1 318 49 27 VAL CB C 31.361 0.3 1 319 49 27 VAL CG1 C 23.793 0.3 1 320 49 27 VAL CG2 C 21.576 0.3 1 321 49 27 VAL N N 121.595 0.3 1 322 50 28 LYS H H 8.131 0.02 1 323 50 28 LYS HA H 3.959 0.02 1 324 50 28 LYS HB2 H 1.837 0.02 2 325 50 28 LYS HB3 H 1.754 0.02 2 326 50 28 LYS HG2 H 1.512 0.02 2 327 50 28 LYS HG3 H 1.366 0.02 2 328 50 28 LYS HD2 H 1.661 0.02 2 329 50 28 LYS HD3 H 1.57 0.02 2 330 50 28 LYS HE2 H 2.944 0.02 2 331 50 28 LYS HE3 H 2.855 0.02 2 332 50 28 LYS C C 180.06 0.3 1 333 50 28 LYS CA C 59.92 0.3 1 334 50 28 LYS CB C 32.807 0.3 1 335 50 28 LYS CG C 25.619 0.3 1 336 50 28 LYS CD C 29.52 0.3 1 337 50 28 LYS CE C 42.281 0.3 1 338 50 28 LYS N N 118.504 0.3 1 339 51 29 GLU H H 7.882 0.02 1 340 51 29 GLU HA H 4.038 0.02 1 341 51 29 GLU HB2 H 2.864 0.02 2 342 51 29 GLU HB3 H 2.197 0.02 2 343 51 29 GLU HG2 H 2.496 0.02 2 344 51 29 GLU HG3 H 2.357 0.02 2 345 51 29 GLU C C 178.583 0.3 1 346 51 29 GLU CA C 59.856 0.3 1 347 51 29 GLU CB C 31.402 0.3 1 348 51 29 GLU CG C 38.146 0.3 1 349 51 29 GLU N N 119.547 0.3 1 350 52 30 VAL H H 8.258 0.02 1 351 52 30 VAL HA H 3.254 0.02 1 352 52 30 VAL HB H 2.373 0.02 1 353 52 30 VAL HG1 H 0.805 0.02 2 354 52 30 VAL HG2 H 0.767 0.02 2 355 52 30 VAL C C 177.546 0.3 1 356 52 30 VAL CA C 67.861 0.3 1 357 52 30 VAL CB C 31.231 0.3 1 358 52 30 VAL CG1 C 22.833 0.3 1 359 52 30 VAL CG2 C 21.826 0.3 1 360 52 30 VAL N N 119.078 0.3 1 361 53 31 MET H H 8.201 0.02 1 362 53 31 MET HA H 4.231 0.02 1 363 53 31 MET HB2 H 2.737 0.02 2 364 53 31 MET HB3 H 2.651 0.02 2 365 53 31 MET HG2 H 2.26 0.02 2 366 53 31 MET HG3 H 1.926 0.02 2 367 53 31 MET HE H 1.736 0.02 1 368 53 31 MET C C 178.64 0.3 1 369 53 31 MET CA C 57.902 0.3 1 370 53 31 MET CB C 32.64 0.3 1 371 53 31 MET CG C 30.858 0.3 1 372 53 31 MET CE C 17.192 0.3 1 373 53 31 MET N N 114.606 0.3 1 374 54 32 HIS H H 8.122 0.02 1 375 54 32 HIS HA H 4.146 0.02 1 376 54 32 HIS HB2 H 3.15 0.02 2 377 54 32 HIS HB3 H 3.026 0.02 2 378 54 32 HIS HD2 H 5.195 0.02 1 379 54 32 HIS HE1 H 7.673 0.02 1 380 54 32 HIS C C 178.531 0.3 1 381 54 32 HIS CA C 60.012 0.3 1 382 54 32 HIS CB C 30.16 0.3 1 383 54 32 HIS CD2 C 118.696 0.3 1 384 54 32 HIS CE1 C 138.38 0.3 1 385 54 32 HIS N N 118.707 0.3 1 386 55 33 TYR H H 8.48 0.02 1 387 55 33 TYR HA H 3.868 0.02 1 388 55 33 TYR HB2 H 2.837 0.02 2 389 55 33 TYR HB3 H 2.653 0.02 2 390 55 33 TYR HD1 H 6.994 0.02 1 391 55 33 TYR HD2 H 6.994 0.02 1 392 55 33 TYR HE1 H 6.873 0.02 1 393 55 33 TYR HE2 H 6.873 0.02 1 394 55 33 TYR CA C 63.737 0.3 1 395 55 33 TYR CB C 39.034 0.3 1 396 55 33 TYR CD1 C 133.195 0.3 1 397 55 33 TYR CD2 C 133.195 0.3 1 398 55 33 TYR CE1 C 118.304 0.3 1 399 55 33 TYR CE2 C 118.304 0.3 1 400 55 33 TYR N N 116.875 0.3 1 401 56 34 LEU H H 8.452 0.02 1 402 56 34 LEU HA H 3.831 0.02 1 403 56 34 LEU HB2 H 1.881 0.02 2 404 56 34 LEU HB3 H 1.443 0.02 2 405 56 34 LEU HG H 1.616 0.02 1 406 56 34 LEU HD1 H 0.682 0.02 2 407 56 34 LEU HD2 H 0.483 0.02 2 408 56 34 LEU CA C 58.363 0.3 1 409 56 34 LEU CB C 42.392 0.3 1 410 56 34 LEU CG C 27.148 0.3 1 411 56 34 LEU CD1 C 26.257 0.3 1 412 56 34 LEU CD2 C 24.347 0.3 1 413 56 34 LEU N N 120.976 0.3 1 414 57 35 GLY H H 7.71 0.02 1 415 57 35 GLY HA2 H 2.982 0.02 2 416 57 35 GLY HA3 H 2.484 0.02 2 417 57 35 GLY CA C 47.146 0.3 1 418 57 35 GLY N N 105.05 0.3 1 419 58 36 GLN H H 7.649 0.02 1 420 58 36 GLN HA H 3.827 0.02 1 421 58 36 GLN HB2 H 1.932 0.02 1 422 58 36 GLN HB3 H 1.932 0.02 1 423 58 36 GLN HG2 H 2.057 0.02 1 424 58 36 GLN HG3 H 2.057 0.02 1 425 58 36 GLN HE21 H 6.9 0.02 1 426 58 36 GLN HE22 H 7.432 0.02 1 427 58 36 GLN CA C 58.678 0.3 1 428 58 36 GLN CB C 28.875 0.3 1 429 58 36 GLN CG C 33.987 0.3 1 430 58 36 GLN N N 119.017 0.3 1 431 58 36 GLN NE2 N 111.671 0.3 1 432 59 37 TYR H H 8.5 0.02 1 433 59 37 TYR HA H 3.804 0.02 1 434 59 37 TYR HB2 H 3.311 0.02 2 435 59 37 TYR HB3 H 2.986 0.02 2 436 59 37 TYR HD1 H 6.768 0.02 1 437 59 37 TYR HD2 H 6.768 0.02 1 438 59 37 TYR HE1 H 6.673 0.02 1 439 59 37 TYR HE2 H 6.673 0.02 1 440 59 37 TYR C C 176.215 0.3 1 441 59 37 TYR CA C 62.565 0.3 1 442 59 37 TYR CB C 38.603 0.3 1 443 59 37 TYR CD1 C 133.037 0.3 1 444 59 37 TYR CD2 C 133.037 0.3 1 445 59 37 TYR CE1 C 117.644 0.3 1 446 59 37 TYR CE2 C 117.644 0.3 1 447 59 37 TYR N N 120.995 0.3 1 448 60 38 ILE H H 7.612 0.02 1 449 60 38 ILE HA H 3.275 0.02 1 450 60 38 ILE HB H 1.836 0.02 1 451 60 38 ILE HG12 H 1.915 0.02 2 452 60 38 ILE HG13 H 0.955 0.02 2 453 60 38 ILE HG2 H 0.858 0.02 1 454 60 38 ILE HD1 H 0.967 0.02 1 455 60 38 ILE C C 177.952 0.3 1 456 60 38 ILE CA C 65.67 0.3 1 457 60 38 ILE CB C 38.558 0.3 1 458 60 38 ILE CG1 C 30.647 0.3 1 459 60 38 ILE CG2 C 19.356 0.3 1 460 60 38 ILE CD1 C 15.651 0.3 1 461 60 38 ILE N N 116.781 0.3 1 462 61 39 MET H H 7.717 0.02 1 463 61 39 MET HA H 4.529 0.02 1 464 61 39 MET HB2 H 2.498 0.02 2 465 61 39 MET HB3 H 2.425 0.02 2 466 61 39 MET HG2 H 2.032 0.02 1 467 61 39 MET HG3 H 2.032 0.02 1 468 61 39 MET HE H 1.656 0.02 1 469 61 39 MET C C 180.579 0.3 1 470 61 39 MET CA C 57.662 0.3 1 471 61 39 MET CB C 31.449 0.3 1 472 61 39 MET CG C 30.245 0.3 1 473 61 39 MET CE C 15.832 0.3 1 474 61 39 MET N N 115.626 0.3 1 475 62 40 VAL H H 9.021 0.02 1 476 62 40 VAL HA H 3.829 0.02 1 477 62 40 VAL HB H 2.076 0.02 1 478 62 40 VAL HG1 H 1.027 0.02 2 479 62 40 VAL HG2 H 0.912 0.02 2 480 62 40 VAL C C 178.786 0.3 1 481 62 40 VAL CA C 66.001 0.3 1 482 62 40 VAL CB C 31.983 0.3 1 483 62 40 VAL CG1 C 22.281 0.3 1 484 62 40 VAL CG2 C 21.093 0.3 1 485 62 40 VAL N N 120.907 0.3 1 486 63 41 LYS H H 7.824 0.02 1 487 63 41 LYS HA H 4.057 0.02 1 488 63 41 LYS HB2 H 1.566 0.02 2 489 63 41 LYS HB3 H 1.291 0.02 2 490 63 41 LYS HG2 H 0.841 0.02 1 491 63 41 LYS HG3 H 0.841 0.02 1 492 63 41 LYS HD2 H 1.229 0.02 2 493 63 41 LYS HD3 H 1.125 0.02 2 494 63 41 LYS HE2 H 2.795 0.02 2 495 63 41 LYS HE3 H 2.742 0.02 2 496 63 41 LYS HZ H 6.676 0.02 1 497 63 41 LYS C C 174.784 0.3 1 498 63 41 LYS CA C 56.083 0.3 1 499 63 41 LYS CB C 31.332 0.3 1 500 63 41 LYS CG C 25.043 0.3 1 501 63 41 LYS CD C 28.676 0.3 1 502 63 41 LYS CE C 42.302 0.3 1 503 63 41 LYS N N 116.704 0.3 1 504 64 42 GLN H H 7.653 0.02 1 505 64 42 GLN HA H 3.621 0.02 1 506 64 42 GLN HB2 H 2.039 0.02 2 507 64 42 GLN HB3 H 1.973 0.02 2 508 64 42 GLN HG2 H 2.151 0.02 1 509 64 42 GLN HG3 H 2.151 0.02 1 510 64 42 GLN HE21 H 6.699 0.02 1 511 64 42 GLN HE22 H 7.46 0.02 1 512 64 42 GLN C C 175.55 0.3 1 513 64 42 GLN CA C 56.979 0.3 1 514 64 42 GLN CB C 26.248 0.3 1 515 64 42 GLN CG C 34.646 0.3 1 516 64 42 GLN N N 115.371 0.3 1 517 64 42 GLN NE2 N 111.349 0.3 1 518 65 43 LEU H H 8.059 0.02 1 519 65 43 LEU HA H 4.435 0.02 1 520 65 43 LEU HB2 H 1.811 0.02 2 521 65 43 LEU HB3 H 1.465 0.02 2 522 65 43 LEU HG H 1.562 0.02 1 523 65 43 LEU HD1 H 0.755 0.02 2 524 65 43 LEU HD2 H 0.762 0.02 2 525 65 43 LEU C C 175.979 0.3 1 526 65 43 LEU CA C 54.601 0.3 1 527 65 43 LEU CB C 41.936 0.3 1 528 65 43 LEU CG C 27.552 0.3 1 529 65 43 LEU CD1 C 21.959 0.3 1 530 65 43 LEU CD2 C 26.753 0.3 1 531 65 43 LEU N N 115.332 0.3 1 532 66 44 TYR H H 6.845 0.02 1 533 66 44 TYR HA H 5.26 0.02 1 534 66 44 TYR HB2 H 3.183 0.02 2 535 66 44 TYR HB3 H 2.447 0.02 2 536 66 44 TYR HD1 H 6.846 0.02 1 537 66 44 TYR HD2 H 6.846 0.02 1 538 66 44 TYR HE1 H 6.843 0.02 1 539 66 44 TYR HE2 H 6.843 0.02 1 540 66 44 TYR C C 174.107 0.3 1 541 66 44 TYR CA C 54.674 0.3 1 542 66 44 TYR CB C 39.759 0.3 1 543 66 44 TYR CD1 C 133.36 0.3 1 544 66 44 TYR CD2 C 133.36 0.3 1 545 66 44 TYR CE1 C 118.221 0.3 1 546 66 44 TYR CE2 C 118.221 0.3 1 547 66 44 TYR N N 113.24 0.3 1 548 67 45 ASP H H 8.341 0.02 1 549 67 45 ASP HA H 4.435 0.02 1 550 67 45 ASP HB2 H 3.235 0.02 2 551 67 45 ASP HB3 H 2.385 0.02 2 552 67 45 ASP C C 176.779 0.3 1 553 67 45 ASP CA C 53.786 0.3 1 554 67 45 ASP CB C 43.359 0.3 1 555 67 45 ASP N N 122.255 0.3 1 556 68 46 GLN H H 8.552 0.02 1 557 68 46 GLN HA H 3.881 0.02 1 558 68 46 GLN HB2 H 2.07 0.02 2 559 68 46 GLN HB3 H 1.955 0.02 2 560 68 46 GLN HG2 H 2.328 0.02 1 561 68 46 GLN HG3 H 2.328 0.02 1 562 68 46 GLN HE21 H 6.601 0.02 1 563 68 46 GLN HE22 H 7.46 0.02 1 564 68 46 GLN C C 177.122 0.3 1 565 68 46 GLN CA C 58.889 0.3 1 566 68 46 GLN CB C 29.065 0.3 1 567 68 46 GLN CG C 34.338 0.3 1 568 68 46 GLN N N 123.09 0.3 1 569 68 46 GLN NE2 N 111.743 0.3 1 570 69 47 GLN H H 8.347 0.02 1 571 69 47 GLN HA H 4.339 0.02 1 572 69 47 GLN HB2 H 2.117 0.02 2 573 69 47 GLN HB3 H 2.027 0.02 2 574 69 47 GLN HG2 H 2.312 0.02 1 575 69 47 GLN HG3 H 2.312 0.02 1 576 69 47 GLN HE21 H 6.778 0.02 1 577 69 47 GLN HE22 H 7.609 0.02 1 578 69 47 GLN C C 176.272 0.3 1 579 69 47 GLN CA C 56.935 0.3 1 580 69 47 GLN CB C 29.916 0.3 1 581 69 47 GLN CG C 34.626 0.3 1 582 69 47 GLN N N 115.295 0.3 1 583 69 47 GLN NE2 N 112.024 0.3 1 584 70 48 GLU H H 8.237 0.02 1 585 70 48 GLU HA H 4.491 0.02 1 586 70 48 GLU HB2 H 1.717 0.02 1 587 70 48 GLU HB3 H 1.717 0.02 1 588 70 48 GLU HG2 H 2.125 0.02 2 589 70 48 GLU HG3 H 1.988 0.02 2 590 70 48 GLU C C 175.832 0.3 1 591 70 48 GLU CA C 55.086 0.3 1 592 70 48 GLU CB C 29.538 0.3 1 593 70 48 GLU CG C 36.423 0.3 1 594 70 48 GLU N N 122.341 0.3 1 595 71 49 GLN H H 8.206 0.02 1 596 71 49 GLN HA H 4.501 0.02 1 597 71 49 GLN HB2 H 2.133 0.02 2 598 71 49 GLN HB3 H 1.952 0.02 2 599 71 49 GLN HG2 H 2.559 0.02 2 600 71 49 GLN HG3 H 2.446 0.02 2 601 71 49 GLN HE21 H 6.685 0.02 1 602 71 49 GLN HE22 H 7.296 0.02 1 603 71 49 GLN C C 173.848 0.3 1 604 71 49 GLN CA C 59.8 0.3 1 605 71 49 GLN CB C 28.182 0.3 1 606 71 49 GLN CG C 34.413 0.3 1 607 71 49 GLN N N 119.185 0.3 1 608 71 49 GLN NE2 N 109.38 0.3 1 609 72 50 HIS H H 7.383 0.02 1 610 72 50 HIS HA H 4.18 0.02 1 611 72 50 HIS HB2 H 2.958 0.02 2 612 72 50 HIS HB3 H 2.639 0.02 2 613 72 50 HIS HD2 H 7.109 0.02 1 614 72 50 HIS HE1 H 7.743 0.02 1 615 72 50 HIS C C 175.79 0.3 1 616 72 50 HIS CA C 56.281 0.3 1 617 72 50 HIS CB C 31.075 0.3 1 618 72 50 HIS CD2 C 118.058 0.3 1 619 72 50 HIS CE1 C 139.27 0.3 1 620 72 50 HIS N N 109.549 0.3 1 621 73 51 MET H H 7.655 0.02 1 622 73 51 MET HA H 4.57 0.02 1 623 73 51 MET HB2 H 1.838 0.02 1 624 73 51 MET HB3 H 1.838 0.02 1 625 73 51 MET HG2 H 1.535 0.02 1 626 73 51 MET HG3 H 1.535 0.02 1 627 73 51 MET HE H 1.688 0.02 1 628 73 51 MET C C 174.242 0.3 1 629 73 51 MET CA C 53.027 0.3 1 630 73 51 MET CB C 31.709 0.3 1 631 73 51 MET CG C 31.768 0.3 1 632 73 51 MET CE C 14.969 0.3 1 633 73 51 MET N N 119.174 0.3 1 634 74 52 VAL H H 8.443 0.02 1 635 74 52 VAL HA H 3.923 0.02 1 636 74 52 VAL HB H 0.849 0.02 1 637 74 52 VAL HG1 H 0.533 0.02 2 638 74 52 VAL HG2 H 0.434 0.02 2 639 74 52 VAL C C 174.851 0.3 1 640 74 52 VAL CA C 61.394 0.3 1 641 74 52 VAL CB C 32.787 0.3 1 642 74 52 VAL CG1 C 21.866 0.3 1 643 74 52 VAL CG2 C 21.849 0.3 1 644 74 52 VAL N N 122.522 0.3 1 645 75 53 TYR H H 8.256 0.02 1 646 75 53 TYR HA H 4.752 0.02 1 647 75 53 TYR HB2 H 3.063 0.02 2 648 75 53 TYR HB3 H 2.688 0.02 2 649 75 53 TYR HD1 H 6.993 0.02 1 650 75 53 TYR HD2 H 6.993 0.02 1 651 75 53 TYR HE1 H 6.723 0.02 1 652 75 53 TYR HE2 H 6.723 0.02 1 653 75 53 TYR C C 174.923 0.3 1 654 75 53 TYR CA C 57.812 0.3 1 655 75 53 TYR CB C 38.633 0.3 1 656 75 53 TYR CD1 C 132.919 0.3 1 657 75 53 TYR CD2 C 132.919 0.3 1 658 75 53 TYR CE1 C 118.035 0.3 1 659 75 53 TYR CE2 C 118.035 0.3 1 660 75 53 TYR N N 125.773 0.3 1 661 76 54 CYS H H 8.266 0.02 1 662 76 54 CYS HA H 4.747 0.02 1 663 76 54 CYS HB2 H 3.248 0.02 2 664 76 54 CYS HB3 H 2.227 0.02 2 665 76 54 CYS C C 174.231 0.3 1 666 76 54 CYS CA C 56.103 0.3 1 667 76 54 CYS CB C 29.589 0.3 1 668 76 54 CYS N N 116.702 0.3 1 669 77 55 GLY H H 8.483 0.02 1 670 77 55 GLY HA2 H 3.943 0.02 2 671 77 55 GLY HA3 H 3.862 0.02 2 672 77 55 GLY C C 174.662 0.3 1 673 77 55 GLY CA C 47.149 0.3 1 674 77 55 GLY N N 111.675 0.3 1 675 78 56 GLY H H 8.892 0.02 1 676 78 56 GLY HA2 H 4.003 0.02 2 677 78 56 GLY HA3 H 3.838 0.02 2 678 78 56 GLY C C 172.811 0.3 1 679 78 56 GLY CA C 45.752 0.3 1 680 78 56 GLY N N 113.022 0.3 1 681 79 57 ASP H H 7.795 0.02 1 682 79 57 ASP HA H 4.892 0.02 1 683 79 57 ASP HB2 H 2.57 0.02 2 684 79 57 ASP HB3 H 2.435 0.02 2 685 79 57 ASP C C 176.302 0.3 1 686 79 57 ASP CA C 53.047 0.3 1 687 79 57 ASP CB C 47.271 0.3 1 688 79 57 ASP N N 119.457 0.3 1 689 80 58 LEU H H 8.549 0.02 1 690 80 58 LEU HA H 4.064 0.02 1 691 80 58 LEU HB2 H 1.6 0.02 2 692 80 58 LEU HB3 H 1.455 0.02 2 693 80 58 LEU HG H 1.574 0.02 1 694 80 58 LEU HD1 H 0.852 0.02 1 695 80 58 LEU HD2 H 0.852 0.02 1 696 80 58 LEU C C 179.059 0.3 1 697 80 58 LEU CA C 58.523 0.3 1 698 80 58 LEU CB C 42.647 0.3 1 699 80 58 LEU CG C 27.468 0.3 1 700 80 58 LEU CD1 C 24.578 0.3 1 701 80 58 LEU N N 128.421 0.3 1 702 81 59 LEU H H 9.974 0.02 1 703 81 59 LEU HA H 3.867 0.02 1 704 81 59 LEU HB2 H 1.754 0.02 2 705 81 59 LEU HB3 H 1.48 0.02 2 706 81 59 LEU HG H 1.604 0.02 1 707 81 59 LEU HD1 H 0.857 0.02 2 708 81 59 LEU HD2 H 0.682 0.02 2 709 81 59 LEU C C 178.542 0.3 1 710 81 59 LEU CA C 58.526 0.3 1 711 81 59 LEU CB C 42.649 0.3 1 712 81 59 LEU CG C 27.326 0.3 1 713 81 59 LEU CD1 C 26.409 0.3 1 714 81 59 LEU CD2 C 23.061 0.3 1 715 81 59 LEU N N 118.678 0.3 1 716 82 60 GLY H H 7.543 0.02 1 717 82 60 GLY HA2 H 3.984 0.02 1 718 82 60 GLY HA3 H 3.984 0.02 1 719 82 60 GLY C C 176.907 0.3 1 720 82 60 GLY CA C 47.993 0.3 1 721 82 60 GLY N N 105.642 0.3 1 722 83 61 GLU H H 7.537 0.02 1 723 83 61 GLU HA H 3.982 0.02 1 724 83 61 GLU HB2 H 2.066 0.02 1 725 83 61 GLU HB3 H 2.066 0.02 1 726 83 61 GLU HG2 H 2.221 0.02 2 727 83 61 GLU HG3 H 2.08 0.02 2 728 83 61 GLU C C 179.215 0.3 1 729 83 61 GLU CA C 59.161 0.3 1 730 83 61 GLU CB C 29.471 0.3 1 731 83 61 GLU CG C 36.436 0.3 1 732 83 61 GLU N N 121.762 0.3 1 733 84 62 LEU H H 7.717 0.02 1 734 84 62 LEU HA H 4.024 0.02 1 735 84 62 LEU HB2 H 1.605 0.02 2 736 84 62 LEU HB3 H 1.458 0.02 2 737 84 62 LEU HG H 1.516 0.02 1 738 84 62 LEU HD1 H 0.641 0.02 2 739 84 62 LEU HD2 H 0.627 0.02 2 740 84 62 LEU C C 178.842 0.3 1 741 84 62 LEU CA C 57.475 0.3 1 742 84 62 LEU CB C 42.392 0.3 1 743 84 62 LEU CG C 27.222 0.3 1 744 84 62 LEU CD1 C 24.588 0.3 1 745 84 62 LEU CD2 C 24.993 0.3 1 746 84 62 LEU N N 118.478 0.3 1 747 85 63 LEU H H 8.091 0.02 1 748 85 63 LEU HA H 3.777 0.02 1 749 85 63 LEU HB2 H 1.722 0.02 2 750 85 63 LEU HB3 H 1.218 0.02 2 751 85 63 LEU HG H 1.541 0.02 1 752 85 63 LEU HD1 H 0.442 0.02 2 753 85 63 LEU HD2 H 0.37 0.02 2 754 85 63 LEU C C 177.773 0.3 1 755 85 63 LEU CA C 56.375 0.3 1 756 85 63 LEU CB C 43.893 0.3 1 757 85 63 LEU CG C 27.261 0.3 1 758 85 63 LEU CD1 C 26.995 0.3 1 759 85 63 LEU CD2 C 25.005 0.3 1 760 85 63 LEU N N 115.268 0.3 1 761 86 64 GLY H H 7.993 0.02 1 762 86 64 GLY HA2 H 3.904 0.02 2 763 86 64 GLY HA3 H 3.756 0.02 2 764 86 64 GLY C C 174.143 0.3 1 765 86 64 GLY CA C 46.315 0.3 1 766 86 64 GLY N N 107.339 0.3 1 767 87 65 ARG H H 7.407 0.02 1 768 87 65 ARG HA H 4.654 0.02 1 769 87 65 ARG HB2 H 2.053 0.02 2 770 87 65 ARG HB3 H 1.461 0.02 2 771 87 65 ARG HG2 H 1.477 0.02 2 772 87 65 ARG HG3 H 1.339 0.02 2 773 87 65 ARG HD2 H 3.176 0.02 1 774 87 65 ARG HD3 H 3.176 0.02 1 775 87 65 ARG HE H 6.775 0.02 1 776 87 65 ARG C C 174.72 0.3 1 777 87 65 ARG CA C 54.16 0.3 1 778 87 65 ARG CB C 34.456 0.3 1 779 87 65 ARG CG C 26.52 0.3 1 780 87 65 ARG CD C 43.728 0.3 1 781 87 65 ARG N N 113.292 0.3 1 782 88 66 GLN H H 8.66 0.02 1 783 88 66 GLN HA H 4.046 0.02 1 784 88 66 GLN HB2 H 2.193 0.02 2 785 88 66 GLN HB3 H 2.05 0.02 2 786 88 66 GLN HG2 H 2.371 0.02 1 787 88 66 GLN HG3 H 2.371 0.02 1 788 88 66 GLN HE21 H 7.131 0.02 1 789 88 66 GLN HE22 H 7.463 0.02 1 790 88 66 GLN C C 175.946 0.3 1 791 88 66 GLN CA C 57.175 0.3 1 792 88 66 GLN CB C 29.79 0.3 1 793 88 66 GLN CG C 34.494 0.3 1 794 88 66 GLN N N 116.042 0.3 1 795 88 66 GLN NE2 N 113.251 0.3 1 796 89 67 SER H H 7.62 0.02 1 797 89 67 SER HA H 5.431 0.02 1 798 89 67 SER HB2 H 3.82 0.02 2 799 89 67 SER HB3 H 3.393 0.02 2 800 89 67 SER C C 173.062 0.3 1 801 89 67 SER CA C 57.019 0.3 1 802 89 67 SER CB C 66.577 0.3 1 803 89 67 SER N N 110.533 0.3 1 804 90 68 PHE H H 8.557 0.02 1 805 90 68 PHE HA H 4.695 0.02 1 806 90 68 PHE HB2 H 3.218 0.02 2 807 90 68 PHE HB3 H 2.878 0.02 2 808 90 68 PHE HD1 H 6.792 0.02 1 809 90 68 PHE HD2 H 6.792 0.02 1 810 90 68 PHE HE1 H 6.865 0.02 1 811 90 68 PHE HE2 H 6.865 0.02 1 812 90 68 PHE HZ H 7.078 0.02 1 813 90 68 PHE C C 175.233 0.3 1 814 90 68 PHE CA C 57.095 0.3 1 815 90 68 PHE CB C 40.346 0.3 1 816 90 68 PHE CD1 C 132.451 0.3 1 817 90 68 PHE CD2 C 132.451 0.3 1 818 90 68 PHE CE1 C 130.23 0.3 1 819 90 68 PHE CE2 C 130.23 0.3 1 820 90 68 PHE CZ C 128.543 0.3 1 821 90 68 PHE N N 115.219 0.3 1 822 91 69 SER H H 9.006 0.02 1 823 91 69 SER HA H 5.391 0.02 1 824 91 69 SER HB2 H 4.022 0.02 2 825 91 69 SER HB3 H 3.536 0.02 2 826 91 69 SER CA C 54.564 0.3 1 827 91 69 SER CB C 65.366 0.3 1 828 91 69 SER N N 113.681 0.3 1 829 92 70 VAL H H 8.983 0.02 1 830 92 70 VAL HA H 3.943 0.02 1 831 92 70 VAL HB H 2.072 0.02 1 832 92 70 VAL HG1 H 0.808 0.02 2 833 92 70 VAL HG2 H 0.357 0.02 2 834 92 70 VAL CA C 64.195 0.3 1 835 92 70 VAL CB C 31.231 0.3 1 836 92 70 VAL CG1 C 22.354 0.3 1 837 92 70 VAL CG2 C 18.841 0.3 1 838 92 70 VAL N N 121.388 0.3 1 839 93 71 LYS H H 8.078 0.02 1 840 93 71 LYS HA H 3.983 0.02 1 841 93 71 LYS HB2 H 1.737 0.02 2 842 93 71 LYS HB3 H 1.389 0.02 2 843 93 71 LYS HG2 H 1.064 0.02 2 844 93 71 LYS HG3 H 0.953 0.02 2 845 93 71 LYS HD2 H 1.245 0.02 2 846 93 71 LYS HD3 H 1.115 0.02 2 847 93 71 LYS HE2 H 2.281 0.02 1 848 93 71 LYS HE3 H 2.281 0.02 1 849 93 71 LYS HZ H 7.097 0.02 1 850 93 71 LYS C C 177.088 0.3 1 851 93 71 LYS CA C 57.181 0.3 1 852 93 71 LYS CB C 32.124 0.3 1 853 93 71 LYS CG C 25.718 0.3 1 854 93 71 LYS CD C 29.08 0.3 1 855 93 71 LYS CE C 41.722 0.3 1 856 93 71 LYS N N 116.161 0.3 1 857 94 72 ASP H H 7.385 0.02 1 858 94 72 ASP HA H 4.949 0.02 1 859 94 72 ASP HB2 H 2.795 0.02 2 860 94 72 ASP HB3 H 2.448 0.02 2 861 94 72 ASP CA C 51.557 0.3 1 862 94 72 ASP CB C 41.445 0.3 1 863 94 72 ASP N N 115.406 0.3 1 864 95 73 PRO HA H 4.437 0.02 1 865 95 73 PRO HB2 H 1.921 0.02 1 866 95 73 PRO HB3 H 1.921 0.02 1 867 95 73 PRO HG2 H 1.948 0.02 2 868 95 73 PRO HG3 H 1.815 0.02 2 869 95 73 PRO HD2 H 3.681 0.02 2 870 95 73 PRO HD3 H 3.35 0.02 2 871 95 73 PRO CA C 63.889 0.3 1 872 95 73 PRO CB C 32.76 0.3 1 873 95 73 PRO CG C 26.901 0.3 1 874 95 73 PRO CD C 49.839 0.3 1 875 96 74 SER H H 8.104 0.02 1 876 96 74 SER HA H 4.22 0.02 1 877 96 74 SER HB2 H 3.978 0.02 2 878 96 74 SER HB3 H 3.943 0.02 2 879 96 74 SER CA C 64.406 0.3 1 880 96 74 SER CB C 61.862 0.3 1 881 96 74 SER N N 118.819 0.3 1 882 97 75 PRO HA H 4.349 0.02 1 883 97 75 PRO HB2 H 2.171 0.02 2 884 97 75 PRO HB3 H 1.22 0.02 2 885 97 75 PRO HG2 H 1.955 0.02 2 886 97 75 PRO HG3 H 1.812 0.02 2 887 97 75 PRO HD2 H 3.735 0.02 1 888 97 75 PRO HD3 H 3.735 0.02 1 889 97 75 PRO CA C 65.911 0.3 1 890 97 75 PRO CB C 31.495 0.3 1 891 97 75 PRO CG C 28.417 0.3 1 892 97 75 PRO CD C 50.788 0.3 1 893 98 76 LEU H H 7.087 0.02 1 894 98 76 LEU HA H 3.603 0.02 1 895 98 76 LEU HB2 H 1.505 0.02 2 896 98 76 LEU HB3 H 0.819 0.02 2 897 98 76 LEU HG H 1.177 0.02 1 898 98 76 LEU HD1 H 0.492 0.02 2 899 98 76 LEU HD2 H 0.486 0.02 2 900 98 76 LEU CA C 57.101 0.3 1 901 98 76 LEU CB C 41.396 0.3 1 902 98 76 LEU CG C 27.299 0.3 1 903 98 76 LEU CD1 C 25.605 0.3 1 904 98 76 LEU CD2 C 24.113 0.3 1 905 98 76 LEU N N 118.063 0.3 1 906 99 77 TYR H H 7.594 0.02 1 907 99 77 TYR HA H 4.144 0.02 1 908 99 77 TYR HB2 H 3.066 0.02 2 909 99 77 TYR HB3 H 2.868 0.02 2 910 99 77 TYR HD1 H 6.955 0.02 1 911 99 77 TYR HD2 H 6.955 0.02 1 912 99 77 TYR HE1 H 6.721 0.02 1 913 99 77 TYR HE2 H 6.721 0.02 1 914 99 77 TYR C C 178.914 0.3 1 915 99 77 TYR CA C 61.268 0.3 1 916 99 77 TYR CB C 36.968 0.3 1 917 99 77 TYR CD1 C 131.769 0.3 1 918 99 77 TYR CD2 C 131.769 0.3 1 919 99 77 TYR CE1 C 117.999 0.3 1 920 99 77 TYR CE2 C 117.999 0.3 1 921 99 77 TYR N N 118.063 0.3 1 922 100 78 ASP H H 8.315 0.02 1 923 100 78 ASP HA H 4.326 0.02 1 924 100 78 ASP HB2 H 2.606 0.02 2 925 100 78 ASP HB3 H 2.519 0.02 2 926 100 78 ASP C C 177.737 0.3 1 927 100 78 ASP CA C 57.875 0.3 1 928 100 78 ASP CB C 41.088 0.3 1 929 100 78 ASP N N 119.682 0.3 1 930 101 79 MET H H 7.245 0.02 1 931 101 79 MET HA H 3.969 0.02 1 932 101 79 MET HB2 H 2.09 0.02 1 933 101 79 MET HB3 H 2.09 0.02 1 934 101 79 MET HG2 H 2.248 0.02 1 935 101 79 MET HG3 H 2.248 0.02 1 936 101 79 MET HE H 1.651 0.02 1 937 101 79 MET C C 180.08 0.3 1 938 101 79 MET CA C 59.42 0.3 1 939 101 79 MET CB C 31.642 0.3 1 940 101 79 MET CG C 31.287 0.3 1 941 101 79 MET CE C 17.129 0.3 1 942 101 79 MET N N 118.784 0.3 1 943 102 80 LEU H H 8.471 0.02 1 944 102 80 LEU HA H 3.701 0.02 1 945 102 80 LEU HB2 H 1.885 0.02 2 946 102 80 LEU HB3 H 1.346 0.02 2 947 102 80 LEU HG H 1.702 0.02 1 948 102 80 LEU HD1 H 0.7 0.02 2 949 102 80 LEU HD2 H 0.626 0.02 2 950 102 80 LEU C C 178.566 0.3 1 951 102 80 LEU CA C 58.743 0.3 1 952 102 80 LEU CB C 41.446 0.3 1 953 102 80 LEU CG C 26.808 0.3 1 954 102 80 LEU CD1 C 26.543 0.3 1 955 102 80 LEU CD2 C 23.651 0.3 1 956 102 80 LEU N N 121.572 0.3 1 957 103 81 ARG H H 7.933 0.02 1 958 103 81 ARG HA H 3.97 0.02 1 959 103 81 ARG HB2 H 1.906 0.02 1 960 103 81 ARG HB3 H 1.906 0.02 1 961 103 81 ARG HG2 H 1.728 0.02 2 962 103 81 ARG HG3 H 1.567 0.02 2 963 103 81 ARG HD2 H 3.148 0.02 1 964 103 81 ARG HD3 H 3.148 0.02 1 965 103 81 ARG HE H 7.208 0.02 1 966 103 81 ARG C C 178.818 0.3 1 967 103 81 ARG CA C 59.503 0.3 1 968 103 81 ARG CB C 30.216 0.3 1 969 103 81 ARG CG C 28.272 0.3 1 970 103 81 ARG CD C 43.719 0.3 1 971 103 81 ARG N N 117.18 0.3 1 972 104 82 LYS H H 7.171 0.02 1 973 104 82 LYS HA H 4.216 0.02 1 974 104 82 LYS HB2 H 1.873 0.02 2 975 104 82 LYS HB3 H 1.719 0.02 2 976 104 82 LYS HG2 H 1.519 0.02 2 977 104 82 LYS HG3 H 1.38 0.02 2 978 104 82 LYS HD2 H 1.733 0.02 1 979 104 82 LYS HD3 H 1.733 0.02 1 980 104 82 LYS HE2 H 2.866 0.02 2 981 104 82 LYS HE3 H 2.768 0.02 2 982 104 82 LYS C C 177.556 0.3 1 983 104 82 LYS CA C 57.753 0.3 1 984 104 82 LYS CB C 34.1 0.3 1 985 104 82 LYS CG C 26.012 0.3 1 986 104 82 LYS CD C 29.77 0.3 1 987 104 82 LYS CE C 42.501 0.3 1 988 104 82 LYS N N 114.206 0.3 1 989 105 83 ASN H H 7.661 0.02 1 990 105 83 ASN HA H 4.731 0.02 1 991 105 83 ASN HB2 H 2.737 0.02 2 992 105 83 ASN HB3 H 2.381 0.02 2 993 105 83 ASN HD21 H 6.857 0.02 1 994 105 83 ASN HD22 H 7.536 0.02 1 995 105 83 ASN C C 172.822 0.3 1 996 105 83 ASN CA C 54.843 0.3 1 997 105 83 ASN CB C 42.341 0.3 1 998 105 83 ASN N N 114.097 0.3 1 999 105 83 ASN ND2 N 112.241 0.3 1 1000 106 84 LEU H H 7.44 0.02 1 1001 106 84 LEU HA H 4.671 0.02 1 1002 106 84 LEU HB2 H 1.913 0.02 2 1003 106 84 LEU HB3 H 0.949 0.02 2 1004 106 84 LEU HG H 1.84 0.02 1 1005 106 84 LEU HD1 H 0.796 0.02 2 1006 106 84 LEU HD2 H 0.678 0.02 2 1007 106 84 LEU C C 175.658 0.3 1 1008 106 84 LEU CA C 54.158 0.3 1 1009 106 84 LEU CB C 43.61 0.3 1 1010 106 84 LEU CG C 25.767 0.3 1 1011 106 84 LEU CD1 C 26.526 0.3 1 1012 106 84 LEU CD2 C 23.566 0.3 1 1013 106 84 LEU N N 118.656 0.3 1 1014 107 85 VAL H H 8.158 0.02 1 1015 107 85 VAL HA H 4.214 0.02 1 1016 107 85 VAL HB H 2.116 0.02 1 1017 107 85 VAL HG1 H 0.895 0.02 2 1018 107 85 VAL HG2 H 0.869 0.02 2 1019 107 85 VAL C C 176.054 0.3 1 1020 107 85 VAL CA C 62.143 0.3 1 1021 107 85 VAL CB C 33.556 0.3 1 1022 107 85 VAL CG1 C 21.476 0.3 1 1023 107 85 VAL CG2 C 21.247 0.3 1 1024 107 85 VAL N N 122.765 0.3 1 1025 108 86 THR H H 8.524 0.02 1 1026 108 86 THR HA H 4.332 0.02 1 1027 108 86 THR HB H 4.116 0.02 1 1028 108 86 THR HG2 H 1.145 0.02 1 1029 108 86 THR C C 174.216 0.3 1 1030 108 86 THR CA C 62.726 0.3 1 1031 108 86 THR CB C 69.777 0.3 1 1032 108 86 THR CG2 C 21.962 0.3 1 1033 108 86 THR N N 120.921 0.3 1 1034 109 87 LEU H H 8.312 0.02 1 1035 109 87 LEU HA H 4.355 0.02 1 1036 109 87 LEU HB2 H 1.541 0.02 1 1037 109 87 LEU HB3 H 1.541 0.02 1 1038 109 87 LEU HG H 1.57 0.02 1 1039 109 87 LEU HD1 H 0.798 0.02 2 1040 109 87 LEU HD2 H 0.768 0.02 2 1041 109 87 LEU C C 176.523 0.3 1 1042 109 87 LEU CA C 55.047 0.3 1 1043 109 87 LEU CB C 42.59 0.3 1 1044 109 87 LEU CG C 27.022 0.3 1 1045 109 87 LEU CD1 C 25.553 0.3 1 1046 109 87 LEU CD2 C 23.956 0.3 1 1047 109 87 LEU N N 125.518 0.3 1 1048 110 88 ALA H H 8.257 0.02 1 1049 110 88 ALA HA H 4.366 0.02 1 1050 110 88 ALA HB H 1.324 0.02 1 1051 110 88 ALA C C 176.847 0.3 1 1052 110 88 ALA CA C 52.628 0.3 1 1053 110 88 ALA CB C 19.706 0.3 1 1054 110 88 ALA N N 125.099 0.3 1 1055 111 89 THR H H 7.68 0.02 1 1056 111 89 THR HA H 4.057 0.02 1 1057 111 89 THR HB H 4.165 0.02 1 1058 111 89 THR HG2 H 1.075 0.02 1 1059 111 89 THR CA C 63.226 0.3 1 1060 111 89 THR CB C 71.025 0.3 1 1061 111 89 THR CG2 C 22.275 0.3 1 1062 111 89 THR N N 118.247 0.3 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . 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 'CARBOXYMYCOBACTIN T' _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 48L H1 H 7.69 0.02 1 2 200 1 48L H7 H 5.586 0.02 1 3 200 1 48L H8 H 5.852 0.02 1 4 200 1 48L H9 H 4.619 0.02 1 5 200 1 48L HD1 H 6.961 0.02 1 6 200 1 48L HD4 H 7.537 0.02 1 7 200 1 48L HD5 H 7.553 0.02 1 8 200 1 48L HE1 H 7.158 0.02 1 9 200 1 48L HE3 H 7.536 0.02 1 10 200 1 48L HE5 H 6.592 0.02 1 11 200 1 48L HE6 H 6.55 0.02 1 12 200 1 48L HH2 H 2.873 0.02 1 13 200 1 48L HH3 H 3.085 0.02 1 14 200 1 48L HH4 H 3.585 0.02 1 15 200 1 48L HHM H 1.139 0.02 1 16 200 1 48L HM11 H 3.733 0.02 1 17 200 1 48L HM12 H 3.733 0.02 1 18 200 1 48L HM13 H 3.733 0.02 1 19 200 1 48L HZ2 H 7.649 0.02 1 stop_ save_