data_4230 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of delta-5-3-Ketosteroid Isomerase Complexed with the Steroid 19-Nortestosterone- Hemisuccinate ; _BMRB_accession_number 4230 _BMRB_flat_file_name bmr4230.str _Entry_type original _Submission_date 1998-09-05 _Accession_date 1998-09-05 _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 Massiah M. A. . 2 Abeygunawardana C. . . 3 Gittis A. G. . 4 Mildvan A. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 619 "13C chemical shifts" 468 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-07-13 original author . stop_ _Original_release_date 2007-07-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of Delta 5-3-ketosteroid isomerase complexed with the steroid 19-nortestosterone hemisuccinate' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 98453317 _PubMed_ID 9778345 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Massiah M. A. . 2 Abeygunawardana C. . . 3 Gittis A. G. . 4 Mildvan A. S. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 37 _Journal_issue 44 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14701 _Page_last 14712 _Year 1998 _Details . loop_ _Keyword enzymes 'enzyme-substrate complex' 'Ketosteroid Isomerase-19NTHS' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full 'Biosym Technologies' _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_ref_2 _Saveframe_category citation _Citation_full ; Johnson, B; Blevins, R,A J. Biomol. NMR (1994), 4, 603 ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_KSI-19-NTHS _Saveframe_category molecular_system _Mol_system_name '3-ketosteroid isomerase-19-nortestosterone-hemisuccinate' _Abbreviation_common KSI _Enzyme_commission_number 5.3.3.1 loop_ _Mol_system_component_name _Mol_label 'ksi monomer 1' $KSI 'ksi monomer 2' $KSI 'ligand 1' $entity_NTH 'ligand 2' $entity_NTH stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'ksi monomer 1' 1 'ksi monomer 2' 2 'ligand 1' 2 'ligand 2' stop_ loop_ _Biological_function ; KSI Converts delta-5-3-ketosteroid to delta-4-3-ketosteroid. ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_KSI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common '3-ketosteroid isomerase-19-nortestosterone-hemisuccinate' _Name_variant 'Y55F, Y88F' _Abbreviation_common KSI _Molecular_mass 13500 _Mol_thiol_state 'not present' _Details ; Asp-99 in the protein sequence is protonated in the calculated structure. Hence, in the PDB, residue 99 is designated ASH-99 ; ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; MNTPEHMTAVVQRYVAALNA GDLDGIVALFADDATVEDPV GSEPRSGTAAIREFFANSLK LPLAVELTQEVRAVANEAAF AFTVSFEFQGRKTVVAPIXH FRFNGAGKVVSMRALFGEKN IHAGA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ASN 3 3 THR 4 4 PRO 5 5 GLU 6 6 HIS 7 7 MET 8 8 THR 9 9 ALA 10 10 VAL 11 11 VAL 12 12 GLN 13 13 ARG 14 14 TYR 15 15 VAL 16 16 ALA 17 17 ALA 18 18 LEU 19 19 ASN 20 20 ALA 21 21 GLY 22 22 ASP 23 23 LEU 24 24 ASP 25 25 GLY 26 26 ILE 27 27 VAL 28 28 ALA 29 29 LEU 30 30 PHE 31 31 ALA 32 32 ASP 33 33 ASP 34 34 ALA 35 35 THR 36 36 VAL 37 37 GLU 38 38 ASP 39 39 PRO 40 40 VAL 41 41 GLY 42 42 SER 43 43 GLU 44 44 PRO 45 45 ARG 46 46 SER 47 47 GLY 48 48 THR 49 49 ALA 50 50 ALA 51 51 ILE 52 52 ARG 53 53 GLU 54 54 PHE 55 55 PHE 56 56 ALA 57 57 ASN 58 58 SER 59 59 LEU 60 60 LYS 61 61 LEU 62 62 PRO 63 63 LEU 64 64 ALA 65 65 VAL 66 66 GLU 67 67 LEU 68 68 THR 69 69 GLN 70 70 GLU 71 71 VAL 72 72 ARG 73 73 ALA 74 74 VAL 75 75 ALA 76 76 ASN 77 77 GLU 78 78 ALA 79 79 ALA 80 80 PHE 81 81 ALA 82 82 PHE 83 83 THR 84 84 VAL 85 85 SER 86 86 PHE 87 87 GLU 88 88 PHE 89 89 GLN 90 90 GLY 91 91 ARG 92 92 LYS 93 93 THR 94 94 VAL 95 95 VAL 96 96 ALA 97 97 PRO 98 98 ILE 99 99 ASH 100 100 HIS 101 101 PHE 102 102 ARG 103 103 PHE 104 104 ASN 105 105 GLY 106 106 ALA 107 107 GLY 108 108 LYS 109 109 VAL 110 110 VAL 111 111 SER 112 112 MET 113 113 ARG 114 114 ALA 115 115 LEU 116 116 PHE 117 117 GLY 118 118 GLU 119 119 LYS 120 120 ASN 121 121 ILE 122 122 HIS 123 123 ALA 124 124 GLY 125 125 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1BUQ "Solution Structure Of Delta-5-3-Ketosteroid Isomerase Complexed With The Steroid 19-Nortestosterone-Hemisuccinate" 100.00 125 99.20 99.20 6.16e-82 PDB 1ISK "3-Oxo-Delta5-Steroid Isomerase, Nmr, 20 Structures" 99.20 125 97.58 99.19 1.81e-80 PDB 3M8C "Crystal Structure Of Ketosteroid Isomerase D99n From Pseudomonas Testosteroni (Tksi) With Equilenin Bound" 100.00 125 97.60 99.20 1.83e-81 PDB 3NHX "Crystal Structure Of Ketosteroid Isomerase D99n From Pseudomonas Testosteroni (Tksi) With 4-Androstene-3,17-Dione Bound" 100.00 125 97.60 99.20 1.83e-81 PDB 3NXJ "Crystal Structure Of Ketosteroid Isomerase D99n From Pseudomonas Testosteroni (Tksi)" 100.00 125 97.60 99.20 1.83e-81 PDB 3T8U "Crystal Structure Of Ketosteroid Isomerase Y14ay55fd99a From Pseudomonas Testosteroni" 100.00 125 97.60 98.40 2.66e-80 GB AAA25871 "delta-5-3-ketosteroid isomerase (EC 5.3.3.1) [Comamonas testosteroni]" 100.00 125 97.60 99.20 2.00e-81 GB AAA25872 "ketosteroid isomerase [Comamonas testosteroni]" 100.00 125 97.60 99.20 2.00e-81 GB EHN64448 "hypothetical protein CTATCC11996_17240 [Comamonas testosteroni ATCC 11996]" 100.00 125 97.60 99.20 2.00e-81 REF WP_003078309 "steroid delta-isomerase [Comamonas testosteroni]" 100.00 125 97.60 99.20 2.00e-81 SP P00947 "RecName: Full=Steroid Delta-isomerase; AltName: Full=Delta(5)-3-ketosteroid isomerase" 100.00 125 97.60 99.20 2.00e-81 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_ASH _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine _BMRB_code ASH _PDB_code ASH _Standard_residue_derivative . _Molecular_mass 406.868 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C14 C14 C . 0 . ? C16 C16 C . 0 . ? C19 C19 C . 0 . ? C21 C21 C . 0 . ? C24 C24 C . 0 . ? CL CL CL . 0 . ? C02 C02 C . 0 . ? C03 C03 C . 0 . ? N04 N04 N . 0 . ? C05 C05 C . 0 . ? N06 N06 N . 0 . ? C07 C07 C . 0 . ? C08 C08 C . 0 . ? C09 C09 C . 0 . ? N13 N13 N . 0 . ? N15 N15 N . 0 . ? N17 N17 N . 0 . ? C18 C18 C . 0 . ? C20 C20 C . 0 . ? N22 N22 N . 0 . ? C23 C23 C . 0 . ? O25 O25 O . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H14 H14 H . 0 . ? H19 H19 H . 0 . ? H24 H24 H . 0 . ? H24A H24A H . 0 . ? H03 H03 H . 0 . ? H07 H07 H . 0 . ? HN17 HN17 H . 0 . ? H20 H20 H . 0 . ? H23 H23 H . 0 . ? H23A H23A H . 0 . ? H26 H26 H . 0 . ? H26A H26A H . 0 . ? H27 H27 H . 0 . ? H27A H27A H . 0 . ? H28 H28 H . 0 . ? H29 H29 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 C09 C10 ? ? SING C10 C11 ? ? SING C10 H10 ? ? DOUB C11 C12 ? ? SING C11 H11 ? ? SING N13 C12 ? ? SING C12 H12 ? ? SING C09 C14 ? ? DOUB C14 N13 ? ? SING C14 H14 ? ? SING C05 C16 ? ? SING C16 N17 ? ? DOUB C16 N15 ? ? DOUB C18 C19 ? ? SING C19 C20 ? ? SING C19 H19 ? ? SING C28 C21 ? ? DOUB C21 C20 ? ? SING C21 N22 ? ? SING C23 C24 ? ? SING O25 C24 ? ? SING C24 H24 ? ? SING C24 H24A ? ? SING CL C02 ? ? DOUB C03 C02 ? ? SING C02 N06 ? ? SING C03 N04 ? ? SING C03 H03 ? ? DOUB N04 C05 ? ? SING C05 N06 ? ? SING N06 C07 ? ? DOUB C07 C08 ? ? SING C07 H07 ? ? SING C08 N15 ? ? SING C08 C09 ? ? SING N17 C18 ? ? SING N17 HN17 ? ? SING C29 C18 ? ? SING C20 H20 ? ? SING C27 N22 ? ? SING N22 C23 ? ? SING C23 H23 ? ? SING C23 H23A ? ? SING C26 O25 ? ? SING C27 C26 ? ? SING C26 H26 ? ? SING C26 H26A ? ? SING C27 H27 ? ? SING C27 H27A ? ? DOUB C29 C28 ? ? SING C28 H28 ? ? SING C29 H29 ? ? stop_ save_ ############# # Ligands # ############# save_NTH _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER' _BMRB_code NTH _PDB_code NTH _Molecular_mass 374.471 _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 C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? O17 O17 O . 0 . ? C18 C18 C . 0 . ? C20 C20 C . 0 . ? O20 O20 O . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? O23 O23 O . 0 . ? O24 O24 O . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H7 H7 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H14 H14 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H17 H17 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H183 H183 H . 0 . ? H221 H221 H . 0 . ? H222 H222 H . 0 . ? H211 H211 H . 0 . ? H212 H212 H . 0 . ? H24 H24 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 C1 C2 ? ? SING C1 C10 ? ? SING C1 H11 ? ? SING C1 H12 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? DOUB C3 O3 ? ? SING C3 C4 ? ? DOUB C4 C5 ? ? SING C4 H7 ? ? SING C5 C6 ? ? SING C5 C10 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C8 C9 ? ? SING C8 C14 ? ? SING C8 H8 ? ? SING C9 C10 ? ? SING C9 C11 ? ? SING C9 H9 ? ? SING C10 H10 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C14 ? ? SING C13 C17 ? ? SING C13 C18 ? ? SING C14 C15 ? ? SING C14 H14 ? ? SING C15 C16 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 O17 ? ? SING C17 H17 ? ? SING O17 C20 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 H183 ? ? DOUB C20 O20 ? ? SING C20 C22 ? ? SING C21 C22 ? ? SING C21 C23 ? ? SING C21 H221 ? ? SING C21 H222 ? ? SING C22 H211 ? ? SING C22 H212 ? ? DOUB C23 O23 ? ? SING C23 O24 ? ? SING O24 H24 ? ? stop_ _Mol_thiol_state 'not present' _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 $KSI 'Pseudomonas testosteroni' 285 Eubacteria . Pseudomonas testosteroni 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 $KSI 'recombinant technology' 'Escherichia Coli' Escherichia coli BL21/DE3 . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $KSI 0.7 mM 0.25 0.70 '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 2.3 loop_ _Task ; FELIX was used to process all the NMR spectra. Processing includes, zero-filling, mirror-imaging, linear prediction, fourier transformation, and baseline correction. FELIX was also used to analyze some of the spectra In-house macros for felix processing of NMR spectra were developed. ; stop_ _Details . _Citation_label $ref_1 save_ save_NMRVIEW _Saveframe_category software _Name NMRView _Version 2.1 loop_ _Task ; NMRVIEW was used to analyze the 3D 13C-editied NOESY, 2D-NOESY, 3D-15N-edited NOESY, and the 3D-13C-filtered NOESY. In-house macros for peak peaking, peak- analysis, peak volume/intensity calculation, and spectra manipulations were developed. ; stop_ _Details . _Citation_label $ref_2 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_Ct-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C Ct-HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C-filtered_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-filtered' _Sample_label $sample_1 save_ save_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-HSQC _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY-HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C-NOESY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-NOESY-HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N' _Sample_label $sample_1 save_ save_HMQC-NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name HMQC-NOESY-HSQC _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_HMQC-NOESY-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C HMQC-NOESY-HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details ; The heterodimer (13C/15N + 12C/15N) protein-19-NTHS sample was allowed to equilibrate to form the mixed dimers in the refrigerator for 4 weeks before data collection. All samples were allowed to equilibrate to 37 degrees for a couple of hours before data acquistion. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 30 . mM pH 7.2 0.1 n/a pressure 1 . atm temperature 310 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . internal . . DSS N 15 'methyl protons' ppm 0.0 . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'ksi monomer 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 . 1 MET HA H 3.96 . . 2 . 1 MET HB2 H 2.02 . . 3 . 1 MET HB3 H 2.02 . . 4 . 1 MET HG2 H 2.53 . . 5 . 1 MET HG3 H 2.48 . . 6 . 1 MET HE H 1.56 . . 7 . 1 MET CA C 55.8 . . 8 . 1 MET CB C 34.8 . . 9 . 1 MET CG C 31.5 . . 10 . 1 MET CE C 17.0 . . 11 . 2 ASN HA H 4.67 . . 12 . 2 ASN HB2 H 2.71 . . 13 . 2 ASN HB3 H 2.36 . . 14 . 2 ASN HD21 H 7.52 . . 15 . 2 ASN HD22 H 6.84 . . 16 . 2 ASN C C 175.0 . . 17 . 2 ASN CA C 54.6 . . 18 . 2 ASN CB C 40.7 . . 19 . 2 ASN ND2 N 114.2 . . 20 . 3 THR H H 7.83 . . 21 . 3 THR HA H 4.77 . . 22 . 3 THR HB H 4.76 . . 23 . 3 THR HG2 H 1.31 . . 24 . 3 THR CA C 59.5 . . 25 . 3 THR CB C 69.8 . . 26 . 3 THR CG2 C 22.6 . . 27 . 3 THR N N 115.4 . . 28 . 4 PRO HA H 3.98 . . 29 . 4 PRO HB2 H 1.93 . . 30 . 4 PRO HB3 H 2.29 . . 31 . 4 PRO HG2 H 1.93 . . 32 . 4 PRO HG3 H 2.35 . . 33 . 4 PRO HD2 H 4.01 . . 34 . 4 PRO HD3 H 3.96 . . 35 . 4 PRO C C 179.5 . . 36 . 4 PRO CA C 66.1 . . 37 . 4 PRO CB C 32.0 . . 38 . 4 PRO CG C 28.9 . . 39 . 4 PRO CD C 50.8 . . 40 . 5 GLU H H 9.09 . . 41 . 5 GLU HA H 3.92 . . 42 . 5 GLU HB2 H 1.92 . . 43 . 5 GLU HB3 H 2.10 . . 44 . 5 GLU HG2 H 2.23 . . 45 . 5 GLU HG3 H 2.51 . . 46 . 5 GLU C C 179.3 . . 47 . 5 GLU CA C 61.2 . . 48 . 5 GLU CB C 28.9 . . 49 . 5 GLU CG C 37.6 . . 50 . 5 GLU N N 121.8 . . 51 . 6 HIS H H 8.15 . . 52 . 6 HIS HA H 4.28 . . 53 . 6 HIS HB2 H 3.15 . . 54 . 6 HIS HB3 H 3.08 . . 55 . 6 HIS HD1 H 6.78 . . 56 . 6 HIS C C 177.1 . . 57 . 6 HIS CA C 60.3 . . 58 . 6 HIS CB C 31.4 . . 59 . 6 HIS N N 123.9 . . 60 . 7 MET H H 7.84 . . 61 . 7 MET HA H 3.13 . . 62 . 7 MET HB2 H 1.21 . . 63 . 7 MET HB3 H 1.75 . . 64 . 7 MET HE H 2.05 . . 65 . 7 MET C C 178.2 . . 66 . 7 MET CA C 60.5 . . 67 . 7 MET CB C 34.6 . . 68 . 7 MET CE C 17.2 . . 69 . 7 MET N N 117.1 . . 70 . 8 THR H H 7.96 . . 71 . 8 THR HA H 3.48 . . 72 . 8 THR HB H 4.12 . . 73 . 8 THR HG2 H 1.10 . . 74 . 8 THR C C 175.4 . . 75 . 8 THR CA C 68.1 . . 76 . 8 THR CB C 68.8 . . 77 . 8 THR CG2 C 21.1 . . 78 . 8 THR N N 115.5 . . 79 . 9 ALA H H 7.71 . . 80 . 9 ALA HA H 4.08 . . 81 . 9 ALA HB H 1.45 . . 82 . 9 ALA C C 181.1 . . 83 . 9 ALA CA C 55.5 . . 84 . 9 ALA CB C 18.0 . . 85 . 9 ALA N N 126.7 . . 86 . 10 VAL H H 8.16 . . 87 . 10 VAL HA H 3.42 . . 88 . 10 VAL HB H 2.23 . . 89 . 10 VAL HG1 H 0.98 . . 90 . 10 VAL HG2 H 0.76 . . 91 . 10 VAL C C 177.7 . . 92 . 10 VAL CA C 68.0 . . 93 . 10 VAL CB C 31.1 . . 94 . 10 VAL CG1 C 21.7 . . 95 . 10 VAL CG2 C 24.1 . . 96 . 10 VAL N N 122.0 . . 97 . 11 VAL H H 7.75 . . 98 . 11 VAL HA H 3.10 . . 99 . 11 VAL HB H 1.98 . . 100 . 11 VAL HG1 H 0.58 . . 101 . 11 VAL C C 177.8 . . 102 . 11 VAL CA C 67.9 . . 103 . 11 VAL CB C 31.1 . . 104 . 11 VAL CG1 C 22.7 . . 105 . 11 VAL CG2 C 20.2 . . 106 . 11 VAL N N 122.4 . . 107 . 12 GLN H H 8.04 . . 108 . 12 GLN HA H 3.74 . . 109 . 12 GLN HB2 H 2.00 . . 110 . 12 GLN HB3 H 2.20 . . 111 . 12 GLN HG2 H 2.19 . . 112 . 12 GLN HG3 H 2.44 . . 113 . 12 GLN HE21 H 7.06 . . 114 . 12 GLN HE22 H 6.67 . . 115 . 12 GLN C C 178.5 . . 116 . 12 GLN CA C 60.0 . . 117 . 12 GLN CB C 28.5 . . 118 . 12 GLN CG C 34.3 . . 119 . 12 GLN N N 118.4 . . 120 . 12 GLN NE2 N 111.6 . . 121 . 13 ARG H H 8.50 . . 122 . 13 ARG HA H 4.02 . . 123 . 13 ARG HB2 H 1.98 . . 124 . 13 ARG HG2 H 1.81 . . 125 . 13 ARG HG3 H 1.71 . . 126 . 13 ARG HD2 H 3.11 . . 127 . 13 ARG C C 178.5 . . 128 . 13 ARG CA C 59.5 . . 129 . 13 ARG CB C 30.6 . . 130 . 13 ARG CG C 28.2 . . 131 . 13 ARG CD C 44.4 . . 132 . 13 ARG N N 123.7 . . 133 . 14 TYR H H 8.80 . . 134 . 14 TYR HA H 3.90 . . 135 . 14 TYR HB2 H 3.03 . . 136 . 14 TYR HB3 H 3.37 . . 137 . 14 TYR HD1 H 6.84 . . 138 . 14 TYR HE1 H 6.75 . . 139 . 14 TYR C C 176.3 . . 140 . 14 TYR CA C 62.0 . . 141 . 14 TYR CB C 38.6 . . 142 . 14 TYR N N 125.4 . . 143 . 15 VAL H H 8.00 . . 144 . 15 VAL HA H 3.14 . . 145 . 15 VAL HB H 2.01 . . 146 . 15 VAL HG1 H 0.79 . . 147 . 15 VAL HG2 H 0.77 . . 148 . 15 VAL C C 178.1 . . 149 . 15 VAL CA C 67.5 . . 150 . 15 VAL CB C 32.2 . . 151 . 15 VAL CG1 C 21.3 . . 152 . 15 VAL CG2 C 22.7 . . 153 . 15 VAL N N 119.5 . . 154 . 16 ALA H H 8.02 . . 155 . 16 ALA HA H 4.17 . . 156 . 16 ALA HB H 1.48 . . 157 . 16 ALA C C 181.1 . . 158 . 16 ALA CA C 55.5 . . 159 . 16 ALA CB C 18.5 . . 160 . 16 ALA N N 122.6 . . 161 . 17 ALA H H 8.52 . . 162 . 17 ALA HA H 4.28 . . 163 . 17 ALA HB H 1.45 . . 164 . 17 ALA C C 180.9 . . 165 . 17 ALA CA C 55.6 . . 166 . 17 ALA CB C 18.3 . . 167 . 17 ALA N N 124.3 . . 168 . 18 LEU H H 8.07 . . 169 . 18 LEU HA H 3.83 . . 170 . 18 LEU HB2 H 1.79 . . 171 . 18 LEU HB3 H 1.12 . . 172 . 18 LEU HG H 1.26 . . 173 . 18 LEU HD1 H 0.72 . . 174 . 18 LEU HD2 H 0.49 . . 175 . 18 LEU C C 179.5 . . 176 . 18 LEU CA C 58.8 . . 177 . 18 LEU CB C 43.0 . . 178 . 18 LEU CG C 26.8 . . 179 . 18 LEU CD1 C 23.9 . . 180 . 18 LEU CD2 C 26.5 . . 181 . 18 LEU N N 121.7 . . 182 . 19 ASN H H 7.75 . . 183 . 19 ASN HA H 4.64 . . 184 . 19 ASN HB2 H 2.86 . . 185 . 19 ASN HB3 H 2.82 . . 186 . 19 ASN HD21 H 7.80 . . 187 . 19 ASN HD22 H 7.25 . . 188 . 19 ASN C C 176.9 . . 189 . 19 ASN CA C 56.6 . . 190 . 19 ASN CB C 39.9 . . 191 . 19 ASN N N 118.0 . . 192 . 19 ASN ND2 N 116.7 . . 193 . 20 ALA H H 7.76 . . 194 . 20 ALA HA H 4.44 . . 195 . 20 ALA HB H 1.50 . . 196 . 20 ALA C C 178.3 . . 197 . 20 ALA CA C 52.3 . . 198 . 20 ALA CB C 20.0 . . 199 . 20 ALA N N 120.1 . . 200 . 21 GLY H H 7.83 . . 201 . 21 GLY HA2 H 4.40 . . 202 . 21 GLY HA3 H 3.64 . . 203 . 21 GLY C C 174.6 . . 204 . 21 GLY CA C 47.1 . . 205 . 21 GLY N N 111.4 . . 206 . 22 ASP H H 8.25 . . 207 . 22 ASP HA H 4.60 . . 208 . 22 ASP HB2 H 2.89 . . 209 . 22 ASP HB3 H 2.41 . . 210 . 22 ASP C C 174.9 . . 211 . 22 ASP CA C 52.5 . . 212 . 22 ASP CB C 40.3 . . 213 . 22 ASP N N 121.0 . . 214 . 23 LEU H H 7.56 . . 215 . 23 LEU HA H 3.77 . . 216 . 23 LEU HB2 H 1.79 . . 217 . 23 LEU HB3 H 1.48 . . 218 . 23 LEU HG H 1.50 . . 219 . 23 LEU HD1 H 0.42 . . 220 . 23 LEU HD2 H 0.00 . . 221 . 23 LEU C C 178.3 . . 222 . 23 LEU CA C 58.7 . . 223 . 23 LEU CB C 43.0 . . 224 . 23 LEU CG C 27.5 . . 225 . 23 LEU CD1 C 24.8 . . 226 . 23 LEU CD2 C 26.3 . . 227 . 23 LEU N N 127.6 . . 228 . 24 ASP H H 8.35 . . 229 . 24 ASP HA H 4.26 . . 230 . 24 ASP HB2 H 2.59 . . 231 . 24 ASP C C 179.4 . . 232 . 24 ASP CA C 58.1 . . 233 . 24 ASP CB C 40.7 . . 234 . 24 ASP N N 118.8 . . 235 . 25 GLY H H 8.03 . . 236 . 25 GLY HA2 H 3.76 . . 237 . 25 GLY HA3 H 3.58 . . 238 . 25 GLY C C 175.7 . . 239 . 25 GLY CA C 47.1 . . 240 . 25 GLY N N 111.0 . . 241 . 26 ILE H H 7.55 . . 242 . 26 ILE HA H 3.56 . . 243 . 26 ILE HB H 1.58 . . 244 . 26 ILE HG12 H 1.73 . . 245 . 26 ILE HG13 H 0.49 . . 246 . 26 ILE HG2 H 0.00 . . 247 . 26 ILE HD1 H 0.42 . . 248 . 26 ILE C C 178.3 . . 249 . 26 ILE CA C 65.6 . . 250 . 26 ILE CB C 39.3 . . 251 . 26 ILE CG1 C 30.1 . . 252 . 26 ILE CG2 C 16.9 . . 253 . 26 ILE CD1 C 15.6 . . 254 . 26 ILE N N 121.8 . . 255 . 27 VAL H H 7.88 . . 256 . 27 VAL HA H 3.51 . . 257 . 27 VAL HB H 2.15 . . 258 . 27 VAL HG1 H 1.12 . . 259 . 27 VAL HG2 H 1.00 . . 260 . 27 VAL C C 178.6 . . 261 . 27 VAL CA C 67.2 . . 262 . 27 VAL CB C 32.0 . . 263 . 27 VAL CG1 C 23.4 . . 264 . 27 VAL CG2 C 22.5 . . 265 . 27 VAL N N 118.4 . . 266 . 28 ALA H H 7.73 . . 267 . 28 ALA HA H 4.23 . . 268 . 28 ALA HB H 1.47 . . 269 . 28 ALA C C 178.8 . . 270 . 28 ALA CA C 67.2 . . 271 . 28 ALA CB C 32.0 . . 272 . 28 ALA N N 121.2 . . 273 . 29 LEU H H 7.65 . . 274 . 29 LEU HA H 4.06 . . 275 . 29 LEU HB2 H 1.75 . . 276 . 29 LEU HB3 H 1.11 . . 277 . 29 LEU HG H 2.21 . . 278 . 29 LEU HD1 H 0.93 . . 279 . 29 LEU HD2 H 0.83 . . 280 . 29 LEU C C 177.8 . . 281 . 29 LEU CA C 56.0 . . 282 . 29 LEU CB C 41.8 . . 283 . 29 LEU CG C 25.9 . . 284 . 29 LEU CD1 C 26.0 . . 285 . 29 LEU CD2 C 21.9 . . 286 . 29 LEU N N 116.7 . . 287 . 30 PHE H H 7.84 . . 288 . 30 PHE HA H 4.60 . . 289 . 30 PHE HB2 H 3.06 . . 290 . 30 PHE HB3 H 2.94 . . 291 . 30 PHE HD1 H 7.14 . . 292 . 30 PHE HE1 H 6.78 . . 293 . 30 PHE HZ H 7.01 . . 294 . 30 PHE C C 176.3 . . 295 . 30 PHE CA C 58.01 . . 296 . 30 PHE CB C 41.2 . . 297 . 30 PHE N N 119.4 . . 298 . 31 ALA H H 8.50 . . 299 . 31 ALA HA H 4.21 . . 300 . 31 ALA HB H 1.38 . . 301 . 31 ALA C C 178.2 . . 302 . 31 ALA CA C 51.6 . . 303 . 31 ALA CB C 20.7 . . 304 . 31 ALA N N 125.1 . . 305 . 32 ASP H H 8.64 . . 306 . 32 ASP HA H 4.43 . . 307 . 32 ASP HB2 H 2.68 . . 308 . 32 ASP HB3 H 2.62 . . 309 . 32 ASP C C 176.5 . . 310 . 32 ASP CA C 57.1 . . 311 . 32 ASP CB C 40.9 . . 312 . 32 ASP N N 122.3 . . 313 . 33 ASP H H 8.42 . . 314 . 33 ASP HA H 4.70 . . 315 . 33 ASP HB2 H 2.93 . . 316 . 33 ASP HB3 H 2.47 . . 317 . 33 ASP C C 175.8 . . 318 . 33 ASP CA C 52.0 . . 319 . 33 ASP CB C 39.4 . . 320 . 33 ASP N N 117.1 . . 321 . 34 ALA H H 7.10 . . 322 . 34 ALA HA H 4.79 . . 323 . 34 ALA HB H 1.60 . . 324 . 34 ALA C C 176.2 . . 325 . 34 ALA CA C 52.4 . . 326 . 34 ALA CB C 23.0 . . 327 . 34 ALA N N 121.7 . . 328 . 35 THR H H 7.72 . . 329 . 35 THR HA H 5.39 . . 330 . 35 THR HB H 3.93 . . 331 . 35 THR HG2 H 1.13 . . 332 . 35 THR C C 174.3 . . 333 . 35 THR CA C 60.1 . . 334 . 35 THR CB C 72.6 . . 335 . 35 THR CG2 C 21.8 . . 336 . 35 THR N N 109.4 . . 337 . 36 VAL H H 8.53 . . 338 . 36 VAL HA H 4.64 . . 339 . 36 VAL HB H 1.32 . . 340 . 36 VAL HG1 H 0.53 . . 341 . 36 VAL HG2 H 0.28 . . 342 . 36 VAL C C 174.2 . . 343 . 36 VAL CA C 61.0 . . 344 . 36 VAL CB C 36.2 . . 345 . 36 VAL CG1 C 22.3 . . 346 . 36 VAL CG2 C 21.1 . . 347 . 36 VAL N N 122.2 . . 348 . 37 GLU H H 8.42 . . 349 . 37 GLU HA H 4.43 . . 350 . 37 GLU HB2 H 2.05 . . 351 . 37 GLU HG2 H 1.70 . . 352 . 37 GLU C C 173.2 . . 353 . 37 GLU CA C 55.1 . . 354 . 37 GLU CB C 32.5 . . 355 . 37 GLU CG C 32.7 . . 356 . 37 GLU N N 131.3 . . 357 . 38 ASP H H 7.75 . . 358 . 38 ASP HA H 4.89 . . 359 . 38 ASP HB2 H 2.51 . . 360 . 38 ASP HB3 H 2.21 . . 361 . 38 ASP CA C 51.1 . . 362 . 38 ASP CB C 42.5 . . 363 . 38 ASP N N 126.1 . . 364 . 39 PRO HA H 5.15 . . 365 . 39 PRO HB2 H 1.96 . . 366 . 39 PRO HB3 H 2.00 . . 367 . 39 PRO HG2 H 1.88 . . 368 . 39 PRO HG3 H 1.63 . . 369 . 39 PRO HD2 H 3.61 . . 370 . 39 PRO HD3 H 3.52 . . 371 . 39 PRO C C 178.4 . . 372 . 39 PRO CA C 63.4 . . 373 . 39 PRO CB C 35.5 . . 374 . 39 PRO CD C 50.2 . . 375 . 40 VAL H H 8.33 . . 376 . 40 VAL HA H 3.83 . . 377 . 40 VAL HB H 1.78 . . 378 . 40 VAL HG1 H 0.88 . . 379 . 40 VAL HG2 H 0.87 . . 380 . 40 VAL C C 175.5 . . 381 . 40 VAL CA C 65.9 . . 382 . 40 VAL CB C 32.5 . . 383 . 40 VAL CG1 C 23.5 . . 384 . 40 VAL CG2 C 21.9 . . 385 . 40 VAL N N 123.5 . . 386 . 41 GLY H H 9.58 . . 387 . 41 GLY HA2 H 4.29 . . 388 . 41 GLY HA3 H 3.61 . . 389 . 41 GLY C C 175.1 . . 390 . 41 GLY CA C 44.9 . . 391 . 41 GLY N N 116.5 . . 392 . 42 SER H H 7.85 . . 393 . 42 SER HA H 4.59 . . 394 . 42 SER HB2 H 4.05 . . 395 . 42 SER HB3 H 3.81 . . 396 . 42 SER C C 173.6 . . 397 . 42 SER CA C 57.7 . . 398 . 42 SER CB C 66.0 . . 399 . 42 SER N N 117.7 . . 400 . 43 GLU H H 8.35 . . 401 . 43 GLU HA H 4.42 . . 402 . 43 GLU HB2 H 1.94 . . 403 . 43 GLU HG2 H 2.30 . . 404 . 43 GLU CA C 55.1 . . 405 . 43 GLU CB C 30.1 . . 406 . 43 GLU CG C 36.2 . . 407 . 43 GLU N N 123.5 . . 408 . 44 PRO HA H 4.51 . . 409 . 44 PRO HB2 H 2.08 . . 410 . 44 PRO HB3 H 2.00 . . 411 . 44 PRO HG2 H 1.81 . . 412 . 44 PRO HG3 H 1.71 . . 413 . 44 PRO HD2 H 4.12 . . 414 . 44 PRO HD3 H 3.59 . . 415 . 44 PRO C C 176.9 . . 416 . 44 PRO CA C 63.2 . . 417 . 44 PRO CB C 32.5 . . 418 . 44 PRO CD C 51.5 . . 419 . 45 ARG H H 8.84 . . 420 . 45 ARG HA H 4.52 . . 421 . 45 ARG HB2 H 1.45 . . 422 . 45 ARG HG2 H 1.60 . . 423 . 45 ARG HG3 H 1.48 . . 424 . 45 ARG HD2 H 2.98 . . 425 . 45 ARG HD3 H 2.88 . . 426 . 45 ARG C C 175.7 . . 427 . 45 ARG CA C 54.6 . . 428 . 45 ARG CB C 31.3 . . 429 . 45 ARG CG C 27.3 . . 430 . 45 ARG CD C 43.5 . . 431 . 45 ARG N N 124.3 . . 432 . 46 SER H H 8.45 . . 433 . 46 SER HA H 5.29 . . 434 . 46 SER HB2 H 3.68 . . 435 . 46 SER HB3 H 3.55 . . 436 . 46 SER C C 175.1 . . 437 . 46 SER CA C 57.2 . . 438 . 46 SER CB C 65.6 . . 439 . 46 SER N N 118.3 . . 440 . 47 GLY H H 8.83 . . 441 . 47 GLY HA2 H 4.51 . . 442 . 47 GLY HA3 H 4.22 . . 443 . 47 GLY C C 173.9 . . 444 . 47 GLY CA C 44.4 . . 445 . 47 GLY N N 115.2 . . 446 . 48 THR H H 7.83 . . 447 . 48 THR HA H 3.75 . . 448 . 48 THR HB H 4.02 . . 449 . 48 THR HG2 H 1.26 . . 450 . 48 THR C C 175.8 . . 451 . 48 THR CA C 67.4 . . 452 . 48 THR CB C 69.7 . . 453 . 48 THR CG2 C 22.7 . . 454 . 48 THR N N 115.4 . . 455 . 49 ALA H H 8.54 . . 456 . 49 ALA HA H 4.11 . . 457 . 49 ALA HB H 1.44 . . 458 . 49 ALA C C 180.7 . . 459 . 49 ALA CA C 56.3 . . 460 . 49 ALA CB C 18.1 . . 461 . 49 ALA N N 125.2 . . 462 . 50 ALA H H 8.28 . . 463 . 50 ALA HA H 4.19 . . 464 . 50 ALA HB H 1.39 . . 465 . 50 ALA C C 175.5 . . 466 . 50 ALA CA C 54.8 . . 467 . 50 ALA CB C 19.2 . . 468 . 50 ALA N N 123.5 . . 469 . 51 ILE H H 8.38 . . 470 . 51 ILE HA H 3.39 . . 471 . 51 ILE HB H 1.70 . . 472 . 51 ILE HG12 H 1.52 . . 473 . 51 ILE HG13 H 0.47 . . 474 . 51 ILE HG2 H 0.52 . . 475 . 51 ILE HD1 H 0.35 . . 476 . 51 ILE C C 177.6 . . 477 . 51 ILE CA C 66.4 . . 478 . 51 ILE CB C 38.3 . . 479 . 51 ILE CG1 C 30.1 . . 480 . 51 ILE CG2 C 17.2 . . 481 . 51 ILE CD1 C 13.9 . . 482 . 51 ILE N N 122.8 . . 483 . 52 ARG H H 8.84 . . 484 . 52 ARG HA H 3.88 . . 485 . 52 ARG HB2 H 1.96 . . 486 . 52 ARG HB3 H 1.93 . . 487 . 52 ARG HG2 H 0.98 . . 488 . 52 ARG HD2 H 3.2 . . 489 . 52 ARG C C 178.1 . . 490 . 52 ARG CA C 61.0 . . 491 . 52 ARG NH2 N 123.3 . . 492 . 53 GLU H H 7.72 . . 493 . 53 GLU HA H 4.01 . . 494 . 53 GLU HB2 H 2.10 . . 495 . 53 GLU HG2 H 2.35 . . 496 . 53 GLU HG3 H 2.24 . . 497 . 53 GLU C C 178.5 . . 498 . 53 GLU CA C 59.8 . . 499 . 53 GLU CB C 30.3 . . 500 . 53 GLU CG C 36.7 . . 501 . 53 GLU N N 119.6 . . 502 . 54 PHE H H 7.94 . . 503 . 54 PHE HA H 4.19 . . 504 . 54 PHE HB2 H 3.03 . . 505 . 54 PHE HB3 H 2.97 . . 506 . 54 PHE HD1 H 6.39 . . 507 . 54 PHE HE1 H 6.85 . . 508 . 54 PHE HZ H 7.35 . . 509 . 54 PHE C C 179.2 . . 510 . 54 PHE CA C 61.3 . . 511 . 54 PHE CB C 39.3 . . 512 . 54 PHE N N 121.8 . . 513 . 55 PHE H H 8.56 . . 514 . 55 PHE HA H 3.88 . . 515 . 55 PHE HB2 H 2.81 . . 516 . 55 PHE HB3 H 2.73 . . 517 . 55 PHE HD1 H 7.25 . . 518 . 55 PHE HE1 H 6.85 . . 519 . 55 PHE HZ H 7.35 . . 520 . 55 PHE C C 177.8 . . 521 . 55 PHE CA C 63.9 . . 522 . 55 PHE CB C 39.4 . . 523 . 55 PHE N N 121.3 . . 524 . 56 ALA H H 8.91 . . 525 . 56 ALA HA H 3.95 . . 526 . 56 ALA HB H 1.47 . . 527 . 56 ALA C C 181.0 . . 528 . 56 ALA CA C 55.9 . . 529 . 56 ALA CB C 18.3 . . 530 . 56 ALA N N 125.3 . . 531 . 57 ASN H H 7.72 . . 532 . 57 ASN HA H 4.35 . . 533 . 57 ASN HB2 H 2.75 . . 534 . 57 ASN HB3 H 2.69 . . 535 . 57 ASN HD21 H 7.56 . . 536 . 57 ASN HD22 H 6.98 . . 537 . 57 ASN C C 178.1 . . 538 . 57 ASN CA C 56.3 . . 539 . 57 ASN CB C 39.0 . . 540 . 57 ASN N N 116.8 . . 541 . 57 ASN ND2 N 115.7 . . 542 . 58 SER H H 7.60 . . 543 . 58 SER HA H 4.00 . . 544 . 58 SER HB2 H 3.75 . . 545 . 58 SER HB3 H 3.52 . . 546 . 58 SER C C 173.8 . . 547 . 58 SER CA C 62.2 . . 548 . 58 SER CB C 63.1 . . 549 . 58 SER N N 118.6 . . 550 . 59 LEU H H 7.39 . . 551 . 59 LEU HA H 4.44 . . 552 . 59 LEU HB2 H 1.84 . . 553 . 59 LEU HB3 H 1.67 . . 554 . 59 LEU HG H 1.84 . . 555 . 59 LEU HD1 H 0.92 . . 556 . 59 LEU HD2 H 0.73 . . 557 . 59 LEU C C 177.2 . . 558 . 59 LEU CA C 54.9 . . 559 . 59 LEU CB C 41.3 . . 560 . 59 LEU CG C 27.3 . . 561 . 59 LEU CD1 C 23.9 . . 562 . 59 LEU CD2 C 25.7 . . 563 . 59 LEU N N 119.3 . . 564 . 60 LYS H H 7.10 . . 565 . 60 LYS HA H 4.03 . . 566 . 60 LYS HB2 H 1.82 . . 567 . 60 LYS HG2 H 1.63 . . 568 . 60 LYS HG3 H 1.47 . . 569 . 60 LYS HD2 H 1.71 . . 570 . 60 LYS HE2 H 2.97 . . 571 . 60 LYS C C 177.0 . . 572 . 60 LYS CA C 59.1 . . 573 . 60 LYS CB C 33.1 . . 574 . 60 LYS CG C 25.4 . . 575 . 60 LYS CD C 29.6 . . 576 . 60 LYS CE C 43.0 . . 577 . 60 LYS N N 120.6 . . 578 . 61 LEU H H 7.59 . . 579 . 61 LEU HA H 4.78 . . 580 . 61 LEU HB2 H 1.60 . . 581 . 61 LEU HB3 H 1.30 . . 582 . 61 LEU HG H 1.48 . . 583 . 61 LEU HD1 H 0.82 . . 584 . 61 LEU HD2 H 0.64 . . 585 . 61 LEU CA C 51.9 . . 586 . 61 LEU CB C 43.0 . . 587 . 61 LEU CG C 27.3 . . 588 . 61 LEU CD1 C 23.9 . . 589 . 61 LEU CD2 C 25.9 . . 590 . 61 LEU N N 121.1 . . 591 . 62 PRO HA H 4.47 . . 592 . 62 PRO HB2 H 2.24 . . 593 . 62 PRO HB3 H 2.08 . . 594 . 62 PRO HG2 H 2.24 . . 595 . 62 PRO HG3 H 2.13 . . 596 . 62 PRO HD2 H 3.89 . . 597 . 62 PRO HD3 H 3.70 . . 598 . 62 PRO C C 176.4 . . 599 . 62 PRO CA C 63.1 . . 600 . 62 PRO CB C 31.1 . . 601 . 62 PRO CG C 28.3 . . 602 . 62 PRO CD C 50.5 . . 603 . 63 LEU H H 8.27 . . 604 . 63 LEU HA H 4.82 . . 605 . 63 LEU HB2 H 1.68 . . 606 . 63 LEU HB3 H 1.11 . . 607 . 63 LEU HG H 1.97 . . 608 . 63 LEU HD1 H 0.74 . . 609 . 63 LEU HD2 H 0.60 . . 610 . 63 LEU C C 176.6 . . 611 . 63 LEU CA C 54.5 . . 612 . 63 LEU CB C 45.5 . . 613 . 63 LEU CG C 26.0 . . 614 . 63 LEU CD1 C 26.0 . . 615 . 63 LEU CD2 C 23.3 . . 616 . 63 LEU N N 125.1 . . 617 . 64 ALA H H 8.64 . . 618 . 64 ALA HA H 5.07 . . 619 . 64 ALA HB H 1.39 . . 620 . 64 ALA C C 177.9 . . 621 . 64 ALA CA C 51.5 . . 622 . 64 ALA CB C 20.4 . . 623 . 64 ALA N N 125.1 . . 624 . 65 VAL H H 10.04 . . 625 . 65 VAL HA H 5.41 . . 626 . 65 VAL HB H 2.04 . . 627 . 65 VAL HG1 H 1.12 . . 628 . 65 VAL HG2 H 0.95 . . 629 . 65 VAL C C 175.5 . . 630 . 65 VAL CA C 61.3 . . 631 . 65 VAL CB C 34.2 . . 632 . 65 VAL CG1 C 23.4 . . 633 . 65 VAL CG2 C 22.8 . . 634 . 65 VAL N N 130.3 . . 635 . 66 GLU H H 8.54 . . 636 . 66 GLU HA H 4.71 . . 637 . 66 GLU HB2 H 2.00 . . 638 . 66 GLU HB3 H 1.85 . . 639 . 66 GLU HG2 H 2.10 . . 640 . 66 GLU C C 175.6 . . 641 . 66 GLU CA C 55.3 . . 642 . 66 GLU CB C 33.7 . . 643 . 66 GLU CG C 36.2 . . 644 . 66 GLU N N 127.8 . . 645 . 67 LEU H H 9.01 . . 646 . 67 LEU HA H 4.71 . . 647 . 67 LEU HB2 H 1.78 . . 648 . 67 LEU HG H 1.78 . . 649 . 67 LEU HD1 H 0.92 . . 650 . 67 LEU HD2 H 0.89 . . 651 . 67 LEU C C 178.5 . . 652 . 67 LEU CA C 56.2 . . 653 . 67 LEU CB C 43.5 . . 654 . 67 LEU CG C 28.0 . . 655 . 67 LEU CD1 C 25.7 . . 656 . 67 LEU CD2 C 25.6 . . 657 . 67 LEU N N 126.9 . . 658 . 68 THR H H 8.43 . . 659 . 68 THR HA H 4.48 . . 660 . 68 THR HB H 4.32 . . 661 . 68 THR HG2 H 1.30 . . 662 . 68 THR C C 174.7 . . 663 . 68 THR CA C 61.7 . . 664 . 68 THR CB C 69.5 . . 665 . 68 THR CG2 C 23.5 . . 666 . 68 THR N N 114.0 . . 667 . 69 GLN H H 7.55 . . 668 . 69 GLN HA H 4.51 . . 669 . 69 GLN HB2 H 2.26 . . 670 . 69 GLN HB3 H 1.85 . . 671 . 69 GLN HG2 H 2.65 . . 672 . 69 GLN HG3 H 2.57 . . 673 . 69 GLN HE21 H 7.24 . . 674 . 69 GLN HE22 H 6.75 . . 675 . 69 GLN C C 176.7 . . 676 . 69 GLN CA C 54.8 . . 677 . 69 GLN CB C 36.8 . . 678 . 69 GLN CG C 35.4 . . 679 . 69 GLN N N 119.2 . . 680 . 69 GLN NE2 N 108.3 . . 681 . 70 GLU H H 8.69 . . 682 . 70 GLU HA H 4.49 . . 683 . 70 GLU HB2 H 2.38 . . 684 . 70 GLU HB3 H 1.77 . . 685 . 70 GLU HG2 H 2.18 . . 686 . 70 GLU HG3 H 1.76 . . 687 . 70 GLU C C 177.2 . . 688 . 70 GLU CA C 55.6 . . 689 . 70 GLU CB C 31.2 . . 690 . 70 GLU CG C 35.3 . . 691 . 70 GLU N N 121.3 . . 692 . 71 VAL H H 9.33 . . 693 . 71 VAL HA H 3.93 . . 694 . 71 VAL HB H 2.06 . . 695 . 71 VAL HG1 H 1.06 . . 696 . 71 VAL HG2 H 0.89 . . 697 . 71 VAL C C 177.1 . . 698 . 71 VAL CA C 64.5 . . 699 . 71 VAL CB C 32.9 . . 700 . 71 VAL CG1 C 23.8 . . 701 . 71 VAL CG2 C 22.6 . . 702 . 71 VAL N N 129.7 . . 703 . 72 ARG H H 8.69 . . 704 . 72 ARG HA H 5.16 . . 705 . 72 ARG C C 174.4 . . 706 . 72 ARG CA C 56.2 . . 707 . 72 ARG N N 132.8 . . 708 . 73 ALA H H 7.59 . . 709 . 73 ALA HA H 5.42 . . 710 . 73 ALA HB H 1.24 . . 711 . 73 ALA C C 174.7 . . 712 . 73 ALA CA C 51.5 . . 713 . 73 ALA CB C 21.7 . . 714 . 73 ALA N N 126.7 . . 715 . 74 VAL H H 9.07 . . 716 . 74 VAL HA H 4.19 . . 717 . 74 VAL HB H 1.98 . . 718 . 74 VAL HG1 H 1.03 . . 719 . 74 VAL HG2 H 0.70 . . 720 . 74 VAL C C 171.7 . . 721 . 74 VAL CA C 60.9 . . 722 . 74 VAL CB C 33.2 . . 723 . 74 VAL CG1 C 22.1 . . 724 . 74 VAL CG2 C 18.4 . . 725 . 74 VAL N N 124.4 . . 726 . 75 ALA H H 8.64 . . 727 . 75 ALA HA H 3.90 . . 728 . 75 ALA HB H 1.45 . . 729 . 75 ALA CA C 54.3 . . 730 . 75 ALA CB C 18.0 . . 731 . 75 ALA N N 130.2 . . 732 . 76 ASN H H 8.26 . . 733 . 76 ASN HA H 3.97 . . 734 . 76 ASN HB2 H 3.27 . . 735 . 76 ASN HB3 H 3.11 . . 736 . 76 ASN HD21 H 7.53 . . 737 . 76 ASN HD22 H 6.94 . . 738 . 76 ASN C C 174.1 . . 739 . 76 ASN CA C 59.2 . . 740 . 76 ASN CB C 39.5 . . 741 . 76 ASN N N 116.1 . . 742 . 76 ASN ND2 N 116.5 . . 743 . 77 GLU H H 8.83 . . 744 . 77 GLU HA H 5.60 . . 745 . 77 GLU HB2 H 2.24 . . 746 . 77 GLU HB3 H 2.08 . . 747 . 77 GLU HG2 H 2.44 . . 748 . 77 GLU HG3 H 2.27 . . 749 . 77 GLU C C 173.6 . . 750 . 77 GLU CA C 55.9 . . 751 . 77 GLU CB C 36.0 . . 752 . 77 GLU CG C 37.4 . . 753 . 77 GLU N N 122.1 . . 754 . 78 ALA H H 9.21 . . 755 . 78 ALA HA H 5.77 . . 756 . 78 ALA HB H 1.37 . . 757 . 78 ALA C C 176.2 . . 758 . 78 ALA CA C 50.7 . . 759 . 78 ALA CB C 23.6 . . 760 . 78 ALA N N 119.9 . . 761 . 79 ALA H H 9.36 . . 762 . 79 ALA HA H 5.82 . . 763 . 79 ALA HB H 1.29 . . 764 . 79 ALA C C 176.0 . . 765 . 79 ALA CA C 50.8 . . 766 . 79 ALA CB C 23.5 . . 767 . 79 ALA N N 123.4 . . 768 . 80 PHE H H 8.36 . . 769 . 80 PHE HA H 5.11 . . 770 . 80 PHE HB2 H 3.03 . . 771 . 80 PHE HB3 H 2.96 . . 772 . 80 PHE HD1 H 6.39 . . 773 . 80 PHE HE1 H 5.54 . . 774 . 80 PHE HZ H 6.55 . . 775 . 80 PHE C C 171.3 . . 776 . 80 PHE CA C 55.5 . . 777 . 80 PHE CB C 41.1 . . 778 . 80 PHE N N 116.6 . . 779 . 81 ALA H H 9.55 . . 780 . 81 ALA HA H 5.01 . . 781 . 81 ALA HB H 1.40 . . 782 . 81 ALA C C 176.5 . . 783 . 81 ALA CA C 51.2 . . 784 . 81 ALA CB C 21.9 . . 785 . 81 ALA N N 128.5 . . 786 . 82 PHE H H 7.66 . . 787 . 82 PHE HA H 5.49 . . 788 . 82 PHE HB2 H 3.53 . . 789 . 82 PHE HB3 H 3.25 . . 790 . 82 PHE HD1 H 7.05 . . 791 . 82 PHE HE1 H 6.71 . . 792 . 82 PHE HZ H 7.19 . . 793 . 82 PHE C C 174.3 . . 794 . 82 PHE CA C 56.1 . . 795 . 82 PHE CB C 40.7 . . 796 . 82 PHE N N 118.1 . . 797 . 83 THR H H 9.00 . . 798 . 83 THR HA H 5.21 . . 799 . 83 THR HB H 4.05 . . 800 . 83 THR HG2 H 1.09 . . 801 . 83 THR C C 174.3 . . 802 . 83 THR CA C 60.0 . . 803 . 83 THR CB C 72.4 . . 804 . 83 THR CG2 C 22.5 . . 805 . 83 THR N N 110.5 . . 806 . 84 VAL H H 9.07 . . 807 . 84 VAL HA H 4.84 . . 808 . 84 VAL HB H 2.04 . . 809 . 84 VAL HG1 H 1.04 . . 810 . 84 VAL HG2 H 0.96 . . 811 . 84 VAL C C 174.5 . . 812 . 84 VAL CA C 61.3 . . 813 . 84 VAL CB C 34.8 . . 814 . 84 VAL CG1 C 23.2 . . 815 . 84 VAL CG2 C 22.7 . . 816 . 84 VAL N N 122.6 . . 817 . 85 SER H H 9.38 . . 818 . 85 SER HA H 5.86 . . 819 . 85 SER HB2 H 3.83 . . 820 . 85 SER C C 173.9 . . 821 . 85 SER CA C 57.0 . . 822 . 85 SER CB C 66.0 . . 823 . 85 SER N N 123.9 . . 824 . 86 PHE H H 8.35 . . 825 . 86 PHE HA H 5.04 . . 826 . 86 PHE HB2 H 3.38 . . 827 . 86 PHE HB3 H 2.91 . . 828 . 86 PHE HD1 H 6.83 . . 829 . 86 PHE HE1 H 7.01 . . 830 . 86 PHE HZ H 1.09 . . 831 . 86 PHE C C 172.8 . . 832 . 86 PHE CA C 56.6 . . 833 . 86 PHE CB C 40.7 . . 834 . 86 PHE N N 120.9 . . 835 . 87 GLU H H 8.74 . . 836 . 87 GLU HA H 5.02 . . 837 . 87 GLU HB2 H 1.92 . . 838 . 87 GLU HB3 H 1.85 . . 839 . 87 GLU HG2 H 2.02 . . 840 . 87 GLU HG3 H 1.94 . . 841 . 87 GLU C C 175.3 . . 842 . 87 GLU CA C 55.3 . . 843 . 87 GLU CB C 32.7 . . 844 . 87 GLU CG C 36.9 . . 845 . 87 GLU N N 122.6 . . 846 . 88 PHE H H 8.55 . . 847 . 88 PHE HA H 4.90 . . 848 . 88 PHE HB2 H 3.21 . . 849 . 88 PHE HB3 H 3.09 . . 850 . 88 PHE HD1 H 7.33 . . 851 . 88 PHE HE1 H 7.38 . . 852 . 88 PHE CA C 57.8 . . 853 . 88 PHE CB C 42.3 . . 854 . 88 PHE N N 125.9 . . 855 . 89 GLN H H 9.10 . . 856 . 89 GLN HA H 3.61 . . 857 . 89 GLN HB2 H 2.01 . . 858 . 89 GLN HB3 H 1.68 . . 859 . 89 GLN HG2 H 1.66 . . 860 . 89 GLN HG3 H 1.29 . . 861 . 89 GLN HE21 H 7.00 . . 862 . 89 GLN HE22 H 6.71 . . 863 . 89 GLN C C 176.1 . . 864 . 89 GLN CA C 56.9 . . 865 . 89 GLN CB C 26.6 . . 866 . 89 GLN CG C 33.9 . . 867 . 89 GLN N N 128.0 . . 868 . 89 GLN NE2 N 113.0 . . 869 . 90 GLY H H 8.60 . . 870 . 90 GLY HA2 H 4.09 . . 871 . 90 GLY HA3 H 3.62 . . 872 . 90 GLY C C 174.1 . . 873 . 90 GLY CA C 45.8 . . 874 . 90 GLY N N 105.4 . . 875 . 91 ARG H H 7.76 . . 876 . 91 ARG HA H 4.68 . . 877 . 91 ARG HB2 H 1.86 . . 878 . 91 ARG HG2 H 1.69 . . 879 . 91 ARG HG3 H 1.56 . . 880 . 91 ARG HD2 H 3.22 . . 881 . 91 ARG C C 176.0 . . 882 . 91 ARG CA C 54.9 . . 883 . 91 ARG CB C 32.7 . . 884 . 91 ARG CG C 27.3 . . 885 . 91 ARG CD C 43.9 . . 886 . 91 ARG N N 121.8 . . 887 . 92 LYS H H 8.87 . . 888 . 92 LYS HA H 4.62 . . 889 . 92 LYS HB2 H 1.73 . . 890 . 92 LYS HB3 H 1.67 . . 891 . 92 LYS HG2 H 1.54 . . 892 . 92 LYS HD2 H 1.35 . . 893 . 92 LYS HD3 H 1.18 . . 894 . 92 LYS HE2 H 2.86 . . 895 . 92 LYS C C 176.2 . . 896 . 92 LYS CA C 57.0 . . 897 . 92 LYS CB C 33.6 . . 898 . 92 LYS CG C 29.4 . . 899 . 92 LYS CD C 25.4 . . 900 . 92 LYS CE C 42.3 . . 901 . 92 LYS N N 129.6 . . 902 . 93 THR H H 8.67 . . 903 . 93 THR HA H 4.60 . . 904 . 93 THR HB H 2.70 . . 905 . 93 THR HG2 H 0.88 . . 906 . 93 THR C C 171.9 . . 907 . 93 THR CA C 62.7 . . 908 . 93 THR CB C 71.3 . . 909 . 93 THR CG2 C 22.3 . . 910 . 93 THR N N 126.4 . . 911 . 94 VAL H H 8.53 . . 912 . 94 VAL HA H 4.80 . . 913 . 94 VAL HB H 1.89 . . 914 . 94 VAL HG1 H 0.88 . . 915 . 94 VAL HG2 H 0.85 . . 916 . 94 VAL C C 175.0 . . 917 . 94 VAL CA C 61.3 . . 918 . 94 VAL CB C 35.5 . . 919 . 94 VAL CG1 C 21.1 . . 920 . 94 VAL CG2 C 21.0 . . 921 . 94 VAL N N 127.1 . . 922 . 95 VAL H H 9.41 . . 923 . 95 VAL HA H 4.92 . . 924 . 95 VAL HB H 1.69 . . 925 . 95 VAL HG1 H 0.93 . . 926 . 95 VAL HG2 H 0.29 . . 927 . 95 VAL C C 174.8 . . 928 . 95 VAL CA C 60.7 . . 929 . 95 VAL CB C 34.1 . . 930 . 95 VAL CG1 C 22.4 . . 931 . 95 VAL CG2 C 21.4 . . 932 . 95 VAL N N 129.4 . . 933 . 96 ALA H H 8.42 . . 934 . 96 ALA HA H 5.50 . . 935 . 96 ALA HB H 1.36 . . 936 . 96 ALA CA C 48.5 . . 937 . 96 ALA CB C 19.9 . . 938 . 96 ALA N N 132.7 . . 939 . 97 PRO HA H 5.08 . . 940 . 97 PRO HB2 H 2.12 . . 941 . 97 PRO HB3 H 2.01 . . 942 . 97 PRO HD2 H 3.17 . . 943 . 97 PRO HD3 H 3.36 . . 944 . 97 PRO C C 177.4 . . 945 . 97 PRO CA C 60.8 . . 946 . 97 PRO CB C 32.5 . . 947 . 98 ILE H H 7.98 . . 948 . 98 ILE HA H 4.84 . . 949 . 98 ILE HB H 1.43 . . 950 . 98 ILE HG12 H 1.62 . . 951 . 98 ILE HG13 H 0.92 . . 952 . 98 ILE HG2 H 0.82 . . 953 . 98 ILE HD1 H 0.67 . . 954 . 98 ILE C C 175.8 . . 955 . 98 ILE CA C 62.1 . . 956 . 98 ILE CB C 42.7 . . 957 . 98 ILE CG1 C 29.4 . . 958 . 98 ILE CG2 C 14.2 . . 959 . 98 ILE CD1 C 16.7 . . 960 . 98 ILE N N 119.6 . . 961 . 99 ASH H H 8.26 . . 962 . 99 ASH HA H 5.79 . . 963 . 99 ASH HB2 H 1.92 . . 964 . 99 ASH HB3 H 1.32 . . 965 . 99 ASH C C 175.0 . . 966 . 99 ASH CA C 50.4 . . 967 . 99 ASH CB C 40.3 . . 968 . 99 ASH N N 125.7 . . 969 . 100 HIS H H 8.76 . . 970 . 100 HIS HA H 5.40 . . 971 . 100 HIS HB2 H 3.03 . . 972 . 100 HIS HB3 H 2.65 . . 973 . 100 HIS HD1 H 6.80 . . 974 . 100 HIS C C 175.3 . . 975 . 100 HIS CA C 54.4 . . 976 . 100 HIS CB C 35.6 . . 977 . 100 HIS N N 120.7 . . 978 . 101 PHE H H 9.86 . . 979 . 101 PHE HA H 5.82 . . 980 . 101 PHE HB2 H 3.18 . . 981 . 101 PHE HB3 H 2.55 . . 982 . 101 PHE HD1 H 6.96 . . 983 . 101 PHE HE1 H 6.85 . . 984 . 101 PHE HZ H 5.75 . . 985 . 101 PHE C C 175.1 . . 986 . 101 PHE CA C 52.9 . . 987 . 101 PHE CB C 43.0 . . 988 . 101 PHE N N 130.8 . . 989 . 102 ARG H H 8.38 . . 990 . 102 ARG HA H 5.21 . . 991 . 102 ARG HB2 H 1.84 . . 992 . 102 ARG HB3 H 1.53 . . 993 . 102 ARG HG2 H 1.51 . . 994 . 102 ARG HG3 H 1.41 . . 995 . 102 ARG HD2 H 3.20 . . 996 . 102 ARG HD3 H 3.14 . . 997 . 102 ARG C C 175.7 . . 998 . 102 ARG CA C 55.5 . . 999 . 102 ARG CB C 33.5 . . 1000 . 102 ARG CG C 28.9 . . 1001 . 102 ARG CD C 43.7 . . 1002 . 102 ARG N N 120.7 . . 1003 . 103 PHE H H 9.30 . . 1004 . 103 PHE HA H 5.26 . . 1005 . 103 PHE HB2 H 3.01 . . 1006 . 103 PHE HB3 H 2.82 . . 1007 . 103 PHE HD1 H 6.99 . . 1008 . 103 PHE C C 176.7 . . 1009 . 103 PHE CA C 57.4 . . 1010 . 103 PHE CB C 43.1 . . 1011 . 103 PHE N N 126.3 . . 1012 . 104 ASN H H 8.87 . . 1013 . 104 ASN HA H 4.94 . . 1014 . 104 ASN HB2 H 3.52 . . 1015 . 104 ASN HB3 H 2.76 . . 1016 . 104 ASN HD21 H 8.05 . . 1017 . 104 ASN HD22 H 7.00 . . 1018 . 104 ASN CA C 50.7 . . 1019 . 104 ASN CB C 39.5 . . 1020 . 104 ASN N N 119.9 . . 1021 . 104 ASN ND2 N 113.3 . . 1022 . 105 GLY HA2 H 3.90 . . 1023 . 105 GLY HA3 H 3.81 . . 1024 . 105 GLY C C 174.7 . . 1025 . 105 GLY CA C 47.1 . . 1026 . 106 ALA H H 7.41 . . 1027 . 106 ALA HA H 4.43 . . 1028 . 106 ALA HB H 1.40 . . 1029 . 106 ALA C C 178.1 . . 1030 . 106 ALA CA C 51.8 . . 1031 . 106 ALA CB C 19.1 . . 1032 . 106 ALA N N 122.9 . . 1033 . 107 GLY H H 8.20 . . 1034 . 107 GLY HA2 H 4.38 . . 1035 . 107 GLY HA3 H 4.12 . . 1036 . 107 GLY C C 176.2 . . 1037 . 107 GLY CA C 45.9 . . 1038 . 107 GLY N N 108.2 . . 1039 . 108 LYS H H 8.06 . . 1040 . 108 LYS HA H 4.50 . . 1041 . 108 LYS HB2 H 1.70 . . 1042 . 108 LYS HG2 H 1.45 . . 1043 . 108 LYS HG3 H 1.19 . . 1044 . 108 LYS HD2 H 1.49 . . 1045 . 108 LYS HD3 H 1.40 . . 1046 . 108 LYS HE2 H 2.95 . . 1047 . 108 LYS C C 181.6 . . 1048 . 108 LYS CA C 54.2 . . 1049 . 108 LYS CB C 34.3 . . 1050 . 108 LYS CG C 25.4 . . 1051 . 108 LYS CD C 28.5 . . 1052 . 108 LYS CE C 42.8 . . 1053 . 108 LYS N N 121.5 . . 1054 . 109 VAL H H 8.37 . . 1055 . 109 VAL HA H 3.10 . . 1056 . 109 VAL HB H 0.53 . . 1057 . 109 VAL C C 176.1 . . 1058 . 109 VAL CA C 64.0 . . 1059 . 109 VAL CB C 31.3 . . 1060 . 109 VAL CG1 C 22.4 . . 1061 . 109 VAL CG2 C 21.6 . . 1062 . 109 VAL N N 122.8 . . 1063 . 110 VAL H H 9.09 . . 1064 . 110 VAL HA H 4.52 . . 1065 . 110 VAL HB H 1.94 . . 1066 . 110 VAL HG1 H 0.86 . . 1067 . 110 VAL HG2 H 0.81 . . 1068 . 110 VAL C C 175.6 . . 1069 . 110 VAL CA C 61.3 . . 1070 . 110 VAL CB C 34.3 . . 1071 . 110 VAL CG1 C 21.4 . . 1072 . 110 VAL CG2 C 21.6 . . 1073 . 110 VAL N N 126.5 . . 1074 . 111 SER H H 7.33 . . 1075 . 111 SER HA H 5.43 . . 1076 . 111 SER HB2 H 3.79 . . 1077 . 111 SER HB3 H 3.49 . . 1078 . 111 SER C C 172.9 . . 1079 . 111 SER CA C 57.4 . . 1080 . 111 SER CB C 65.2 . . 1081 . 111 SER N N 118.5 . . 1082 . 112 MET H H 8.51 . . 1083 . 112 MET HA H 5.48 . . 1084 . 112 MET HB2 H 2.05 . . 1085 . 112 MET HB3 H 1.93 . . 1086 . 112 MET HG2 H 2.65 . . 1087 . 112 MET HG3 H 2.24 . . 1088 . 112 MET HE H 2.17 . . 1089 . 112 MET C C 174.8 . . 1090 . 112 MET CA C 54.7 . . 1091 . 112 MET CB C 37.5 . . 1092 . 112 MET CG C 34.8 . . 1093 . 112 MET CE C 20.2 . . 1094 . 112 MET N N 127.9 . . 1095 . 113 ARG H H 8.89 . . 1096 . 113 ARG HA H 5.26 . . 1097 . 113 ARG C C 174.6 . . 1098 . 113 ARG CA C 55.9 . . 1099 . 113 ARG N N 129.0 . . 1100 . 114 ALA H H 8.20 . . 1101 . 114 ALA HA H 5.24 . . 1102 . 114 ALA HB H 1.52 . . 1103 . 114 ALA C C 175.2 . . 1104 . 114 ALA CA C 51.6 . . 1105 . 114 ALA CB C 22.3 . . 1106 . 114 ALA N N 128.7 . . 1107 . 115 LEU H H 9.25 . . 1108 . 115 LEU HA H 4.33 . . 1109 . 115 LEU HB2 H 1.95 . . 1110 . 115 LEU HG H 1.47 . . 1111 . 115 LEU HD1 H 0.81 . . 1112 . 115 LEU HD2 H 0.75 . . 1113 . 115 LEU C C 175.0 . . 1114 . 115 LEU CA C 57.0 . . 1115 . 115 LEU CB C 43.0 . . 1116 . 115 LEU CG C 29.6 . . 1117 . 115 LEU CD1 C 27.0 . . 1118 . 115 LEU CD2 C 25.6 . . 1119 . 115 LEU N N 127.8 . . 1120 . 116 PHE H H 6.93 . . 1121 . 116 PHE HA H 4.45 . . 1122 . 116 PHE HB2 H 3.18 . . 1123 . 116 PHE HB3 H 2.68 . . 1124 . 116 PHE HD1 H 6.75 . . 1125 . 116 PHE HE1 H 7.41 . . 1126 . 116 PHE HZ H 5.16 . . 1127 . 116 PHE C C 171.6 . . 1128 . 116 PHE CA C 57.6 . . 1129 . 116 PHE CB C 40.2 . . 1130 . 116 PHE N N 119.5 . . 1131 . 117 GLY H H 9.20 . . 1132 . 117 GLY HA2 H 4.59 . . 1133 . 117 GLY HA3 H 4.09 . . 1134 . 117 GLY C C 175.7 . . 1135 . 117 GLY CA C 43.7 . . 1136 . 117 GLY N N 111.8 . . 1137 . 118 GLU H H 8.72 . . 1138 . 118 GLU HA H 4.04 . . 1139 . 118 GLU HB2 H 2.13 . . 1140 . 118 GLU HG2 H 2.36 . . 1141 . 118 GLU C C 179.3 . . 1142 . 118 GLU CA C 60.3 . . 1143 . 118 GLU CB C 30.2 . . 1144 . 118 GLU CG C 36.7 . . 1145 . 118 GLU N N 122.1 . . 1146 . 119 LYS H H 8.46 . . 1147 . 119 LYS HA H 4.35 . . 1148 . 119 LYS HB2 H 2.04 . . 1149 . 119 LYS HB3 H 1.88 . . 1150 . 119 LYS HG2 H 1.69 . . 1151 . 119 LYS HD2 H 1.61 . . 1152 . 119 LYS HD3 H 1.54 . . 1153 . 119 LYS HE2 H 3.05 . . 1154 . 119 LYS HE3 H 2.29 . . 1155 . 119 LYS C C 177.2 . . 1156 . 119 LYS CA C 56.9 . . 1157 . 119 LYS CB C 31.4 . . 1158 . 119 LYS CG C 28.5 . . 1159 . 119 LYS CD C 25.4 . . 1160 . 119 LYS CE C 42.5 . . 1161 . 119 LYS N N 116.5 . . 1162 . 120 ASN H H 8.25 . . 1163 . 120 ASN HA H 5.29 . . 1164 . 120 ASN HB2 H 3.68 . . 1165 . 120 ASN HB3 H 2.80 . . 1166 . 120 ASN HD21 H 9.55 . . 1167 . 120 ASN HD22 H 7.52 . . 1168 . 120 ASN C C 172.2 . . 1169 . 120 ASN CA C 53.5 . . 1170 . 120 ASN CB C 41.6 . . 1171 . 120 ASN N N 116.4 . . 1172 . 120 ASN ND2 N 111.8 . . 1173 . 121 ILE H H 6.96 . . 1174 . 121 ILE HA H 4.29 . . 1175 . 121 ILE HB H 1.92 . . 1176 . 121 ILE HG12 H 1.91 . . 1177 . 121 ILE HG13 H 0.91 . . 1178 . 121 ILE HG2 H 1.00 . . 1179 . 121 ILE HD1 H 0.80 . . 1180 . 121 ILE C C 174.8 . . 1181 . 121 ILE CA C 61.9 . . 1182 . 121 ILE CB C 39.1 . . 1183 . 121 ILE CG1 C 27.6 . . 1184 . 121 ILE CG2 C 14.1 . . 1185 . 121 ILE CD1 C 17.6 . . 1186 . 121 ILE N N 122.5 . . 1187 . 122 HIS H H 9.34 . . 1188 . 122 HIS HA H 4.96 . . 1189 . 122 HIS HB2 H 3.17 . . 1190 . 122 HIS C C 174.2 . . 1191 . 122 HIS CA C 54.2 . . 1192 . 122 HIS CB C 31.1 . . 1193 . 122 HIS N N 127.8 . . 1194 . 123 ALA H H 8.81 . . 1195 . 123 ALA HA H 4.79 . . 1196 . 123 ALA HB H 1.45 . . 1197 . 123 ALA C C 178.3 . . 1198 . 123 ALA CA C 52.4 . . 1199 . 123 ALA CB C 20.3 . . 1200 . 123 ALA N N 129.3 . . 1201 . 124 GLY H H 8.34 . . 1202 . 124 GLY HA2 H 4.08 . . 1203 . 124 GLY HA3 H 3.68 . . 1204 . 124 GLY C C 172.7 . . 1205 . 124 GLY CA C 45.7 . . 1206 . 124 GLY N N 111.8 . . 1207 . 125 ALA H H 7.83 . . 1208 . 125 ALA HA H 4.15 . . 1209 . 125 ALA HB H 1.33 . . 1210 . 125 ALA C C 182.5 . . 1211 . 125 ALA CA C 54.0 . . 1212 . 125 ALA CB C 20.9 . . 1213 . 125 ALA N N 130.8 . . stop_ save_