data_5819 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complete 1H, 15N and 13C assignment of the soluble domain of the ba3 oxidase subunit II of Thermus thermophilus in the reduced state ; _BMRB_accession_number 5819 _BMRB_flat_file_name bmr5819.str _Entry_type original _Submission_date 2003-06-06 _Accession_date 2003-06-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Residues Val12, Ile13, Pro14 and Ala15 show two spin systems each, originating from the cis/trans isomer equilibrium of Pro14. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mukrasch Marco D. . 2 Luecke Christian . . 3 Loehr Frank . . 4 Maneg Oliver . . 5 Ludwig Bernd . . 6 Rueterjans Heinz . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 762 "13C chemical shifts" 572 "15N chemical shifts" 141 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-02-01 update author 'add the author sequence code, and others' 2004-04-07 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6965 'same protein in oxidized state' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the editor: Complete 1H, 15N, and 13C assignment of the soluble domain of the ba3 oxidase subunit II of Thermus thermophilus in the reduced state ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14752263 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mukrasch Marco D. . 2 Luecke Christian . . 3 Loehr Frank . . 4 Maneg Oliver . . 5 Ludwig Bernd . . 6 Rueterjans Heinz . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 28 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 297 _Page_last 298 _Year 2004 _Details . loop_ _Keyword 'CuA center' 'prolyl cis/trans isomerization' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_reference_1 _Saveframe_category citation _Citation_full ; Slutter CE, Sanders D, Wittung P, Malmstrom BG, Aasa R, Richards JH, Gray HB, Fee JA. Water-soluble, recombinant CuA-domain of the cytochrome ba3 subunit II from Thermus thermophilus. Biochemistry. 1996 Mar 19;35(11):3387-95. ; _Citation_title 'Water-soluble, recombinant CuA-domain of the cytochrome ba3 subunit II from Thermus thermophilus.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8639488 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Slutter 'C. E.' E. . 2 Sanders D. . . 3 Wittung P. . . 4 Malmstrom 'B. G.' G. . 5 Aasa R. . . 6 Richards 'J. H.' H. . 7 Gray 'H. B.' B. . 8 Fee 'J. A.' A. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 35 _Journal_issue 11 _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 3387 _Page_last 3395 _Year 1996 _Details ; Recently, the genes of cytochrome ba3 from thermus thermophilus [Keightley, J.A., et al. (1995) J. Biol. Chem. 270, 20345-20358], a homolog of the heme-copper oxidase family, have been cloned. We report here expression of a truncated gene, encoding the copper A (CuA) domain of cytochrome ba3, that is regulated by a T7 RNA polymerase promoter in Escherichia coli. The CuA-containing domain is purified in high yields as a water-soluble, thermostable, purple-colored protein. Copper analysis by chemical assay, mass spectrometry, X-ray fluorescence, and EPR spin quantification show that this protein contains two copper ions bound in a mixed-valence state, indicating that the CuA site in cytochrome ba3, is a binuclear center. The absorption spectrum of the CuA site, free of the heme interference in cytochrome ba3, is similar to the spectra of other soluble fragments from the aa3-type oxidase of Parachccus denitrificans [Lappalainen, P., et al. (1993) J. Biol Chem. 268, 26416-26421] and the caa3-type oxidase of Bacillus subtilis [von Wachenfeldt, C. et al. (1994) FEBS Lett. 340, 109-113]. There are intense bands at 480 nm (3100 M(-1) cm(-1)) and 530 nm (3200 M(-1) cm(-1)), a band in the near -IR centered at 790 nm (1900 M(-1) cn(-1)), and a weaker band at 363 nm (1300M(-1) cm(-1)). The visible CD spectrum shows a positive-going band at 460 nm and a negative-going band at 527 nm, the opposite signs of which may result from the binuclear nature of the site. The secondary structure prediction from the far-UV CD spectrum indicates that this domain is predominantly beta-sheet, in agreement with the recent X-ray structure reported for the complete P. denitrificans cytochrome aa3 molecule [Iwata, S., et al. (1995) Nature 376, 660-669] and the engineered, purple CyoA protein [Wilmanns, M., et al. (1996) Proc. Natl Acad. Sci. U.S.A. 92, 11955-11959]. However, the thermostability of the fragment described here (Tm approximately 80 degrees C) and the stable binding of copper over a broad pH range (pH 3-9) suggest this protein may be uniquely suitable for detailed physical-chemical study. ; save_ ################################## # Molecular system description # ################################## save_system_CuA _Saveframe_category molecular_system _Mol_system_name 'CuA domain' _Abbreviation_common CuA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CuA domain' $CuA 'COPPER (I) ION, 1' $CU1 'COPPER (I) ION, 2' $CU1 stop_ _System_molecular_weight 15063 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Biological_function 'electron transfer protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CuA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'CuA domain' _Abbreviation_common CuA _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 136 _Mol_residue_sequence ; MAYTLATHTAGVIPAGKLER VDPTTVRQEGPWADPAQAVV QTGPNQYTVYVLAFAFGYQP NPIEVPQGAEIVFKITSPDV IHGFHVEGTNINVEVLPGEV STVRYTFKRPGEYRIICNQY CGLGHQNMFGTIVVKE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 33 MET 2 34 ALA 3 35 TYR 4 36 THR 5 37 LEU 6 38 ALA 7 39 THR 8 40 HIS 9 41 THR 10 42 ALA 11 43 GLY 12 44 VAL 13 45 ILE 14 46 PRO 15 47 ALA 16 48 GLY 17 49 LYS 18 50 LEU 19 51 GLU 20 52 ARG 21 53 VAL 22 54 ASP 23 55 PRO 24 56 THR 25 57 THR 26 58 VAL 27 59 ARG 28 60 GLN 29 61 GLU 30 62 GLY 31 63 PRO 32 64 TRP 33 65 ALA 34 66 ASP 35 67 PRO 36 68 ALA 37 69 GLN 38 70 ALA 39 71 VAL 40 72 VAL 41 73 GLN 42 74 THR 43 75 GLY 44 76 PRO 45 77 ASN 46 78 GLN 47 79 TYR 48 80 THR 49 81 VAL 50 82 TYR 51 83 VAL 52 84 LEU 53 85 ALA 54 86 PHE 55 87 ALA 56 88 PHE 57 89 GLY 58 90 TYR 59 91 GLN 60 92 PRO 61 93 ASN 62 94 PRO 63 95 ILE 64 96 GLU 65 97 VAL 66 98 PRO 67 99 GLN 68 100 GLY 69 101 ALA 70 102 GLU 71 103 ILE 72 104 VAL 73 105 PHE 74 106 LYS 75 107 ILE 76 108 THR 77 109 SER 78 110 PRO 79 111 ASP 80 112 VAL 81 113 ILE 82 114 HIS 83 115 GLY 84 116 PHE 85 117 HIS 86 118 VAL 87 119 GLU 88 120 GLY 89 121 THR 90 122 ASN 91 123 ILE 92 124 ASN 93 125 VAL 94 126 GLU 95 127 VAL 96 128 LEU 97 129 PRO 98 130 GLY 99 131 GLU 100 132 VAL 101 133 SER 102 134 THR 103 135 VAL 104 136 ARG 105 137 TYR 106 138 THR 107 139 PHE 108 140 LYS 109 141 ARG 110 142 PRO 111 143 GLY 112 144 GLU 113 145 TYR 114 146 ARG 115 147 ILE 116 148 ILE 117 149 CYS 118 150 ASN 119 151 GLN 120 152 TYR 121 153 CYS 122 154 GLY 123 155 LEU 124 156 GLY 125 157 HIS 126 158 GLN 127 159 ASN 128 160 MET 129 161 PHE 130 162 GLY 131 163 THR 132 164 ILE 133 165 VAL 134 166 VAL 135 167 LYS 136 168 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18081 apoCuA_polypeptide 91.91 126 100.00 100.00 2.79e-85 BMRB 6965 CuA 100.00 136 100.00 100.00 5.90e-94 PDB 1EHK "Crystal Structure Of The Aberrant Ba3-Cytochrome-C Oxidase From Thermus Thermophilus" 100.00 168 99.26 100.00 1.14e-93 PDB 1XME "Structure Of Recombinant Cytochrome Ba3 Oxidase From Thermus Thermophilus" 100.00 168 99.26 100.00 1.14e-93 PDB 2CUA "The Cua Domain Of Cytochrome Ba3 From Thermus Thermophilus" 99.26 135 100.00 100.00 5.24e-93 PDB 2FWL "The Cytochrome C552CUA COMPLEX FROM THERMUS THERMOPHILUS" 100.00 136 100.00 100.00 5.90e-94 PDB 2LLN "Solution Structure Of Thermus Thermophilus Apo-Cua" 91.91 126 100.00 100.00 2.79e-85 PDB 2QPD "An Unexpected Outcome Of Surface-Engineering An Integral Membrane Protein: Improved Crystallization Of Cytochrome Ba3 Oxidase F" 100.00 168 99.26 100.00 1.14e-93 PDB 2QPE "An Unexpected Outcome Of Surface-Engineering An Integral Membrane Protein: Improved Crystallization Of Cytochrome Ba3 Oxidase F" 100.00 168 99.26 100.00 9.92e-94 PDB 3BVD "Structure Of Surface-Engineered Cytochrome Ba3 Oxidase From Thermus Thermophilus Under Xenon Pressure, 100psi 5min" 100.00 168 99.26 100.00 9.92e-94 PDB 3EH3 "Structure Of The Reduced Form Of Cytochrome Ba3 Oxidase From Thermus Thermophilus" 100.00 166 99.26 100.00 1.60e-93 PDB 3EH4 "Structure Of The Reduced Form Of Cytochrome Ba3 Oxidase From Thermus Thermophilus" 100.00 166 99.26 100.00 1.60e-93 PDB 3EH5 "Structure Of The Reduced Form Of Cytochrome Ba3 Oxidase From Thermus Thermophilus" 100.00 166 99.26 100.00 1.60e-93 PDB 3QJQ "The Structure Of And Photolytic Induced Changes Of Carbon Monoxide Binding To The Cytochrome Ba3-Oxidase From Thermus Thermophi" 100.00 168 99.26 100.00 1.14e-93 PDB 3QJR "The Structure Of And Photolytic Induced Changes Of Carbon Monoxide Binding To The Cytochrome Ba3-Oxidase From Thermus Thermophi" 100.00 168 99.26 100.00 1.14e-93 PDB 3QJS "The Structure Of And Photolytic Induced Changes Of Carbon Monoxide Binding To The Cytochrome Ba3-Oxidase From Thermus Thermophi" 100.00 168 99.26 100.00 9.92e-94 PDB 3QJT "The Structure Of And Photolytic Induced Changes Of Carbon Monoxide Binding To The Cytochrome Ba3-Oxidase From Thermus Thermophi" 100.00 168 99.26 100.00 9.92e-94 PDB 3QJU "The Structure Of And Photolytic Induced Changes Of Carbon Monoxide Binding To The Cytochrome Ba3-Oxidase From Thermus Thermophi" 100.00 168 99.26 100.00 1.14e-93 PDB 3QJV "The Structure Of And Photolytic Induced Changes Of Carbon Monoxide Binding To The Cytochrome Ba3-Oxidase From Thermus Thermophi" 100.00 168 99.26 100.00 1.14e-93 PDB 3S33 "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 10s After Xe Depressurization" 100.00 166 99.26 100.00 1.39e-93 PDB 3S38 "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 30s After Xe Depressurization" 100.00 166 99.26 100.00 1.39e-93 PDB 3S39 "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 60s After Xe Depressurization" 100.00 166 99.26 100.00 1.39e-93 PDB 3S3A "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 120s After Xe Depressurization" 100.00 166 99.26 100.00 1.39e-93 PDB 3S3B "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 240s After Xe Depressurization" 100.00 166 99.26 100.00 1.39e-93 PDB 3S3C "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 360s After Xe Depressurization" 100.00 166 99.26 100.00 1.39e-93 PDB 3S3D "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 480s After Xe Depressurization" 100.00 166 99.26 100.00 1.39e-93 PDB 3S8F "1.8 A Structure Of Ba3 Cytochrome C Oxidase From Thermus Thermophilus In Lipid Environment" 100.00 168 99.26 100.00 1.14e-93 PDB 3S8G "1.8 A Structure Of Ba3 Cytochrome C Oxidase Mutant (A120f) From Thermus Thermophilus In Lipid Environment" 100.00 168 99.26 100.00 1.14e-93 PDB 4FA7 "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant A204f From Thermus Thermophilus" 100.00 168 99.26 100.00 1.14e-93 PDB 4FAA "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant A120f+a204f From Thermus Thermophilus" 100.00 168 99.26 100.00 1.14e-93 PDB 4G70 "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant V236t From Thermus Thermophilus" 100.00 168 99.26 100.00 1.14e-93 PDB 4G71 "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant V236n From Thermus Thermophilus" 100.00 168 99.26 100.00 1.14e-93 PDB 4G72 "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant V236m From Thermus Thermophilus" 100.00 168 99.26 100.00 1.14e-93 PDB 4G7Q "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant V236l From Thermus Thermophilus" 100.00 168 99.26 100.00 1.14e-93 PDB 4G7R "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant V236a From Thermus Thermophilus" 100.00 168 99.26 100.00 1.14e-93 PDB 4G7S "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant V236i From Thermus Thermophilus" 100.00 168 99.26 100.00 1.14e-93 PDB 4GP4 "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant Y133f From Thermus Thermophilus" 100.00 168 99.26 100.00 1.14e-93 PDB 4GP5 "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant Y133w From Thermus Thermophilus" 100.00 168 99.26 100.00 1.14e-93 PDB 4GP8 "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant Y133w+t231f From Thermus Thermophilus" 100.00 168 99.26 100.00 1.14e-93 PDB 4N4Y "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant G232v From Thermus Thermophilus" 100.00 168 99.26 100.00 1.14e-93 DBJ BAD70957 "ba3-type cytochrome c oxidase polypeptide II [Thermus thermophilus HB8]" 100.00 168 99.26 100.00 1.14e-93 GB AAB00369 "cytochrome oxidase II [Thermus thermophilus HB8]" 100.00 168 99.26 100.00 1.14e-93 GB AAS81115 "subunit II of C(O/B)3-type cytochrome c oxidase [Thermus thermophilus HB27]" 100.00 168 99.26 100.00 1.14e-93 GB AFH38826 "heme/copper-type cytochrome/quinol oxidase, subunit 2 [Thermus thermophilus JL-18]" 100.00 168 98.53 99.26 5.39e-93 REF WP_011173203 "cytochrome C oxidase subunit II [Thermus thermophilus]" 100.00 168 99.26 100.00 1.14e-93 REF WP_014629505 "cytochrome C oxidase subunit II [Thermus thermophilus]" 100.00 168 98.53 99.26 5.39e-93 REF YP_004742 "subunit II of C(O/B)3-type cytochrome c oxidase [Thermus thermophilus HB27]" 100.00 168 99.26 100.00 1.14e-93 REF YP_006058612 "heme/copper-type cytochrome/quinol oxidase subunit 2 [Thermus thermophilus JL-18]" 100.00 168 98.53 99.26 5.39e-93 REF YP_144400 "ba3-type cytochrome C oxidase polypeptide II [Thermus thermophilus HB8]" 100.00 168 99.26 100.00 1.14e-93 SP P98052 "RecName: Full=Cytochrome c oxidase subunit 2; AltName: Full=Cytochrome c ba(3) subunit II; AltName: Full=Cytochrome c oxidase p" 99.26 135 100.00 100.00 5.24e-93 SP Q5SJ80 "RecName: Full=Cytochrome c oxidase subunit 2; AltName: Full=Cytochrome c ba(3) subunit II; AltName: Full=Cytochrome c oxidase p" 100.00 168 99.26 100.00 1.14e-93 stop_ save_ ############# # Ligands # ############# save_CU1 _Saveframe_category ligand _Mol_type non-polymer _Name_common "CU1 (COPPER (I) ION)" _BMRB_code . _PDB_code CU1 _Molecular_mass 63.546 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 27 13:15:34 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CU CU CU . 1 . ? 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 _Strain _ATCC_number _Gene_mnemonic $CuA 'Thermus thermophilus' 274 Eubacteria . Thermus thermophilus HB8 27634 cbaB stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $CuA 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pMA10 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 $CuA 1.2 mM '[U-98% 15N]' 'potassium phosphate' 20 mM . ascorbate 5 mM . Pefabloc 0.1 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CuA 0.9 mM '[U-99% 13C; U-98% 15N]' 'potassium phosphate' 20 mM . ascorbate 10 mM . Pefabloc 0.1 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CuA 2.0 mM . 'potassium phosphate' 20 mM . ascorbate 5 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Task 'data acquisition' 'data processing' stop_ _Details . save_ save_AURELIA _Saveframe_category software _Name AURELIA _Version 2.7.5 loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label . save_ save_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label . save_ save_15N-1H_TROSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H TROSY' _Sample_label . save_ save_15N-1H_TROSY-HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H TROSY-HNCO' _Sample_label . save_ save_15N-1H_TROSY-HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H TROSY-HNCACB' _Sample_label . save_ save_(H)CC(CO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH-TOCSY _Sample_label . save_ save_H(CC)(CO)NH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name H(CC)(CO)NH-TOCSY _Sample_label . save_ save_(HACA)CO(CA)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name (HACA)CO(CA)NH _Sample_label . save_ save_(HM)CMC(CM)HM_9 _Saveframe_category NMR_applied_experiment _Experiment_name (HM)CMC(CM)HM _Sample_label . save_ save_CT-13C-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name CT-13C-HSQC _Sample_label . save_ save_13C-1H-TROSY-HCD(CG)CB_11 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-1H-TROSY-HCD(CG)CB _Sample_label . save_ save_15N-1H_HMBC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H HMBC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H TROSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H TROSY-HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H TROSY-HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name H(CC)(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name (HACA)CO(CA)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name (HM)CMC(CM)HM _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name CT-13C-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-1H-TROSY-HCD(CG)CB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H HMBC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 na temperature 298 0.1 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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 ; The chemical shift values of residues Val12, Ile13, Pro14 and Ala15 correspond to the trans isomer form of Pro14. ; loop_ _Experiment_label '1H-1H TOCSY' '1H-1H NOESY' '15N-1H TROSY' '15N-1H TROSY-HNCO' '15N-1H TROSY-HNCACB' (H)CC(CO)NH-TOCSY H(CC)(CO)NH-TOCSY (HACA)CO(CA)NH (HM)CMC(CM)HM CT-13C-HSQC 13C-1H-TROSY-HCD(CG)CB '15N-1H HMBC' stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'CuA domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 35 3 TYR HA H 4.67 0.01 1 2 35 3 TYR HB2 H 3.03 0.01 2 3 35 3 TYR HB3 H 2.95 0.01 2 4 35 3 TYR C C 175.5 0.1 1 5 35 3 TYR CA C 57.7 0.1 1 6 35 3 TYR CB C 38.6 0.1 1 7 35 3 TYR HD1 H 7.11 0.01 1 8 35 3 TYR HD2 H 7.11 0.01 1 9 35 3 TYR HE1 H 6.81 0.01 1 10 35 3 TYR HE2 H 6.81 0.01 1 11 36 4 THR H H 8.13 0.01 1 12 36 4 THR HA H 4.30 0.01 1 13 36 4 THR HG2 H 1.14 0.01 1 14 36 4 THR C C 173.6 0.1 1 15 36 4 THR CA C 61.1 0.1 1 16 36 4 THR CB C 69.9 0.1 1 17 36 4 THR CG2 C 21.3 0.1 1 18 36 4 THR N N 118.1 0.1 1 19 37 5 LEU H H 8.19 0.01 1 20 37 5 LEU HA H 4.27 0.01 1 21 37 5 LEU HB2 H 1.67 0.01 9 22 37 5 LEU HB3 H 1.63 0.01 9 23 37 5 LEU HG H 1.65 0.01 1 24 37 5 LEU HD1 H 0.96 0.01 2 25 37 5 LEU HD2 H 0.88 0.01 2 26 37 5 LEU C C 177.0 0.1 1 27 37 5 LEU CA C 55.0 0.1 1 28 37 5 LEU CB C 42.3 0.1 1 29 37 5 LEU CG C 27.0 0.1 1 30 37 5 LEU CD1 C 24.5 0.1 2 31 37 5 LEU CD2 C 23.6 0.1 2 32 37 5 LEU N N 125.1 0.1 1 33 38 6 ALA H H 8.34 0.01 1 34 38 6 ALA HA H 4.35 0.01 1 35 38 6 ALA HB H 1.38 0.01 1 36 38 6 ALA C C 177.7 0.1 1 37 38 6 ALA CA C 52.3 0.1 1 38 38 6 ALA CB C 19.1 0.1 1 39 38 6 ALA N N 125.3 0.1 1 40 39 7 THR H H 8.04 0.01 1 41 39 7 THR HA H 4.27 0.01 1 42 39 7 THR HB H 4.11 0.01 9 43 39 7 THR HG2 H 1.17 0.01 1 44 39 7 THR C C 174.4 0.1 1 45 39 7 THR CA C 61.7 0.1 1 46 39 7 THR CB C 69.5 0.1 1 47 39 7 THR CG2 C 21.3 0.1 1 48 39 7 THR N N 112.7 0.1 1 49 40 8 HIS H H 8.37 0.01 1 50 40 8 HIS HA H 4.75 0.01 1 51 40 8 HIS HB2 H 3.19 0.01 2 52 40 8 HIS HB3 H 3.13 0.01 2 53 40 8 HIS HD2 H 7.13 0.01 1 54 40 8 HIS HE1 H 8.13 0.01 1 55 40 8 HIS C C 175.2 0.1 1 56 40 8 HIS CA C 56.0 0.1 1 57 40 8 HIS CB C 30.3 0.1 1 58 40 8 HIS CG C 133.0 0.1 1 59 40 8 HIS CD2 C 119.8 0.1 1 60 40 8 HIS CE1 C 137.6 0.1 1 61 40 8 HIS N N 121.4 0.1 1 62 40 8 HIS ND1 N 203.4 0.1 1 63 40 8 HIS NE2 N 177.5 0.1 1 64 41 9 THR H H 8.14 0.01 1 65 41 9 THR HA H 4.30 0.01 1 66 41 9 THR HB H 4.16 0.01 9 67 41 9 THR HG2 H 1.17 0.01 1 68 41 9 THR C C 174.4 0.1 1 69 41 9 THR CA C 61.6 0.1 1 70 41 9 THR CB C 69.9 0.1 1 71 41 9 THR CG2 C 21.3 0.1 1 72 41 9 THR N N 116.0 0.1 1 73 42 10 ALA H H 8.37 0.01 1 74 42 10 ALA HA H 4.33 0.01 1 75 42 10 ALA HB H 1.41 0.01 1 76 42 10 ALA C C 178.0 0.1 1 77 42 10 ALA CA C 52.6 0.1 1 78 42 10 ALA CB C 19.1 0.1 1 79 42 10 ALA N N 126.7 0.1 1 80 43 11 GLY H H 8.36 0.01 1 81 43 11 GLY HA2 H 3.96 0.01 1 82 43 11 GLY HA3 H 3.96 0.01 1 83 43 11 GLY C C 173.7 0.1 1 84 43 11 GLY CA C 45.0 0.1 1 85 43 11 GLY N N 108.3 0.1 1 86 44 12 VAL H H 7.95 0.01 1 87 44 12 VAL HA H 4.11 0.01 1 88 44 12 VAL HB H 2.02 0.01 1 89 44 12 VAL HG1 H 0.88 0.01 2 90 44 12 VAL HG2 H 0.90 0.01 2 91 44 12 VAL C C 176.0 0.1 1 92 44 12 VAL CA C 61.9 0.1 1 93 44 12 VAL CB C 32.5 0.1 1 94 44 12 VAL CG1 C 20.8 0.1 2 95 44 12 VAL CG2 C 20.4 0.1 2 96 44 12 VAL N N 119.6 0.1 1 97 45 13 ILE H H 8.34 0.01 1 98 45 13 ILE HA H 4.47 0.01 1 99 45 13 ILE HB H 1.87 0.01 9 100 45 13 ILE HG12 H 1.53 0.01 2 101 45 13 ILE HG13 H 1.19 0.01 2 102 45 13 ILE HG2 H 0.95 0.01 1 103 45 13 ILE HD1 H 0.86 0.01 1 104 45 13 ILE C C 174.5 0.1 1 105 45 13 ILE CA C 58.2 0.1 1 106 45 13 ILE CB C 38.3 0.1 1 107 45 13 ILE CG1 C 26.9 0.1 1 108 45 13 ILE CG2 C 16.9 0.1 1 109 45 13 ILE CD1 C 12.4 0.1 1 110 45 13 ILE N N 127.1 0.1 1 111 46 14 PRO HA H 4.38 0.01 1 112 46 14 PRO HB2 H 2.31 0.01 2 113 46 14 PRO HB3 H 2.04 0.01 2 114 46 14 PRO HG2 H 1.94 0.01 1 115 46 14 PRO HG3 H 1.94 0.01 1 116 46 14 PRO HD2 H 3.93 0.01 2 117 46 14 PRO HD3 H 3.69 0.01 2 118 46 14 PRO C C 176.5 0.1 1 119 46 14 PRO CA C 63.0 0.1 1 120 46 14 PRO CB C 32.0 0.1 1 121 46 14 PRO CG C 27.2 0.1 1 122 46 14 PRO CD C 50.8 0.1 1 123 47 15 ALA H H 8.39 0.01 1 124 47 15 ALA HA H 4.30 0.01 1 125 47 15 ALA HB H 1.41 0.01 1 126 47 15 ALA C C 178.4 0.1 1 127 47 15 ALA CA C 52.6 0.1 1 128 47 15 ALA CB C 19.1 0.1 1 129 47 15 ALA N N 124.5 0.1 1 130 48 16 GLY H H 8.41 0.01 1 131 48 16 GLY HA2 H 3.96 0.01 1 132 48 16 GLY HA3 H 3.96 0.01 1 133 48 16 GLY C C 174.0 0.1 1 134 48 16 GLY CA C 45.0 0.1 1 135 48 16 GLY N N 108.1 0.1 1 136 49 17 LYS H H 8.18 0.01 1 137 49 17 LYS HA H 4.35 0.01 1 138 49 17 LYS HB2 H 1.86 0.01 2 139 49 17 LYS HB3 H 1.76 0.01 2 140 49 17 LYS HG2 H 1.43 0.01 1 141 49 17 LYS HG3 H 1.43 0.01 1 142 49 17 LYS HD2 H 1.70 0.01 1 143 49 17 LYS HD3 H 1.70 0.01 1 144 49 17 LYS HE2 H 3.00 0.01 1 145 49 17 LYS HE3 H 3.00 0.01 1 146 49 17 LYS C C 176.3 0.1 1 147 49 17 LYS CA C 56.0 0.1 1 148 49 17 LYS CB C 33.0 0.1 1 149 49 17 LYS CG C 22.8 0.1 1 150 49 17 LYS CD C 28.9 0.1 1 151 49 17 LYS CE C 42.1 0.1 1 152 49 17 LYS N N 120.7 0.1 1 153 50 18 LEU H H 8.24 0.01 1 154 50 18 LEU HA H 4.41 0.01 1 155 50 18 LEU HB2 H 1.72 0.01 9 156 50 18 LEU HB3 H 1.67 0.01 9 157 50 18 LEU HG H 1.70 0.01 1 158 50 18 LEU HD1 H 0.96 0.01 2 159 50 18 LEU HD2 H 0.92 0.01 2 160 50 18 LEU C C 176.8 0.1 1 161 50 18 LEU CA C 55.0 0.1 1 162 50 18 LEU CB C 42.4 0.1 1 163 50 18 LEU CG C 26.8 0.1 1 164 50 18 LEU CD1 C 24.7 0.1 2 165 50 18 LEU CD2 C 23.7 0.1 2 166 50 18 LEU N N 123.5 0.1 1 167 51 19 GLU H H 8.70 0.01 1 168 51 19 GLU HA H 4.41 0.01 1 169 51 19 GLU HB2 H 2.12 0.01 2 170 51 19 GLU HB3 H 1.99 0.01 2 171 51 19 GLU HG2 H 2.33 0.01 2 172 51 19 GLU HG3 H 2.20 0.01 2 173 51 19 GLU C C 174.9 0.1 1 174 51 19 GLU CA C 56.5 0.1 1 175 51 19 GLU CB C 30.6 0.1 1 176 51 19 GLU CG C 36.2 0.1 1 177 51 19 GLU N N 124.0 0.1 1 178 52 20 ARG H H 8.24 0.01 1 179 52 20 ARG HA H 4.97 0.01 1 180 52 20 ARG HB2 H 1.88 0.01 2 181 52 20 ARG HB3 H 1.72 0.01 2 182 52 20 ARG HG2 H 1.61 0.01 1 183 52 20 ARG HG3 H 1.61 0.01 1 184 52 20 ARG HD2 H 3.21 0.01 1 185 52 20 ARG HD3 H 3.21 0.01 1 186 52 20 ARG HE H 7.34 0.01 1 187 52 20 ARG C C 175.7 0.1 1 188 52 20 ARG CA C 54.8 0.1 1 189 52 20 ARG CB C 32.5 0.1 1 190 52 20 ARG CG C 27.4 0.1 1 191 52 20 ARG CD C 43.0 0.1 1 192 52 20 ARG N N 122.9 0.1 1 193 52 20 ARG NE N 84.9 0.1 1 194 53 21 VAL H H 8.08 0.01 1 195 53 21 VAL HA H 4.38 0.01 1 196 53 21 VAL HB H 1.83 0.01 1 197 53 21 VAL HG1 H 0.61 0.01 2 198 53 21 VAL HG2 H 0.42 0.01 2 199 53 21 VAL C C 173.3 0.1 1 200 53 21 VAL CA C 59.4 0.1 1 201 53 21 VAL CB C 34.7 0.1 1 202 53 21 VAL CG1 C 21.3 0.1 2 203 53 21 VAL CG2 C 19.3 0.1 2 204 53 21 VAL N N 117.6 0.1 1 205 54 22 ASP H H 8.33 0.01 1 206 54 22 ASP HA H 4.98 0.01 1 207 54 22 ASP HB2 H 3.15 0.01 9 208 54 22 ASP HB3 H 2.51 0.01 9 209 54 22 ASP C C 176.0 0.1 1 210 54 22 ASP CA C 50.3 0.1 1 211 54 22 ASP CB C 41.4 0.1 1 212 54 22 ASP N N 123.2 0.1 1 213 55 23 PRO HA H 4.33 0.01 1 214 55 23 PRO HB2 H 2.28 0.01 2 215 55 23 PRO HB3 H 2.10 0.01 2 216 55 23 PRO HG2 H 2.14 0.01 2 217 55 23 PRO HG3 H 1.96 0.01 2 218 55 23 PRO HD2 H 4.19 0.01 2 219 55 23 PRO HD3 H 4.04 0.01 2 220 55 23 PRO C C 177.7 0.1 1 221 55 23 PRO CA C 64.5 0.1 1 222 55 23 PRO CB C 31.8 0.1 1 223 55 23 PRO CG C 26.7 0.1 1 224 55 23 PRO CD C 51.1 0.1 1 225 56 24 THR H H 8.46 0.01 1 226 56 24 THR HA H 4.27 0.01 1 227 56 24 THR HB H 4.29 0.01 9 228 56 24 THR HG2 H 1.33 0.01 1 229 56 24 THR C C 176.7 0.1 1 230 56 24 THR CA C 64.0 0.1 1 231 56 24 THR CB C 69.1 0.1 1 232 56 24 THR CG2 C 21.8 0.1 1 233 56 24 THR N N 108.6 0.1 1 234 57 25 THR H H 7.47 0.01 1 235 57 25 THR HA H 4.75 0.01 1 236 57 25 THR HB H 4.56 0.01 1 237 57 25 THR HG2 H 1.09 0.01 1 238 57 25 THR C C 177.1 0.1 1 239 57 25 THR CA C 61.3 0.1 1 240 57 25 THR CB C 70.1 0.1 1 241 57 25 THR CG2 C 21.1 0.1 1 242 57 25 THR N N 108.5 0.1 1 243 58 26 VAL H H 7.14 0.01 1 244 58 26 VAL HA H 4.19 0.01 1 245 58 26 VAL HB H 2.07 0.01 1 246 58 26 VAL HG1 H 0.71 0.01 2 247 58 26 VAL HG2 H 0.79 0.01 2 248 58 26 VAL C C 175.6 0.1 1 249 58 26 VAL CA C 64.3 0.1 1 250 58 26 VAL CB C 31.6 0.1 1 251 58 26 VAL CG1 C 21.8 0.1 2 252 58 26 VAL CG2 C 20.8 0.1 2 253 58 26 VAL N N 121.7 0.1 1 254 59 27 ARG H H 8.24 0.01 1 255 59 27 ARG HA H 4.25 0.01 1 256 59 27 ARG HB2 H 1.88 0.01 2 257 59 27 ARG HB3 H 1.54 0.01 2 258 59 27 ARG HG2 H 1.41 0.01 1 259 59 27 ARG HG3 H 1.41 0.01 1 260 59 27 ARG HD2 H 2.95 0.01 1 261 59 27 ARG HD3 H 2.95 0.01 1 262 59 27 ARG HE H 7.04 0.01 1 263 59 27 ARG C C 175.9 0.1 1 264 59 27 ARG CA C 56.9 0.1 1 265 59 27 ARG CB C 30.1 0.1 1 266 59 27 ARG CG C 28.9 0.1 1 267 59 27 ARG CD C 43.8 0.1 1 268 59 27 ARG N N 115.4 0.1 1 269 59 27 ARG NE N 84.6 0.1 1 270 60 28 GLN H H 7.80 0.01 1 271 60 28 GLN HA H 4.41 0.01 1 272 60 28 GLN HB2 H 2.10 0.01 1 273 60 28 GLN HB3 H 2.10 0.01 1 274 60 28 GLN HG2 H 2.39 0.01 2 275 60 28 GLN HG3 H 2.28 0.01 2 276 60 28 GLN HE21 H 7.59 0.01 2 277 60 28 GLN HE22 H 6.82 0.01 2 278 60 28 GLN C C 175.5 0.1 1 279 60 28 GLN CA C 56.9 0.1 1 280 60 28 GLN CB C 31.1 0.1 1 281 60 28 GLN CG C 34.0 0.1 1 282 60 28 GLN CD C 179.9 0.1 1 283 60 28 GLN N N 116.4 0.1 1 284 60 28 GLN NE2 N 111.9 0.1 1 285 61 29 GLU H H 8.10 0.01 1 286 61 29 GLU HA H 4.57 0.01 1 287 61 29 GLU HB2 H 2.02 0.01 2 288 61 29 GLU HB3 H 1.91 0.01 2 289 61 29 GLU HG2 H 2.18 0.01 1 290 61 29 GLU HG3 H 2.18 0.01 1 291 61 29 GLU C C 175.1 0.1 1 292 61 29 GLU CA C 55.0 0.1 1 293 61 29 GLU CB C 32.5 0.1 1 294 61 29 GLU CG C 35.2 0.1 1 295 61 29 GLU N N 118.2 0.1 1 296 62 30 GLY H H 8.97 0.01 1 297 62 30 GLY HA2 H 3.79 0.01 9 298 62 30 GLY HA3 H 3.79 0.01 9 299 62 30 GLY C C 174.1 0.1 1 300 62 30 GLY CA C 44.3 0.1 1 301 62 30 GLY N N 113.2 0.1 1 302 63 31 PRO HA H 3.69 0.01 1 303 63 31 PRO HB2 H 0.66 0.01 2 304 63 31 PRO HB3 H -0.27 0.01 2 305 63 31 PRO HG2 H 1.30 0.01 2 306 63 31 PRO HG3 H 1.06 0.01 2 307 63 31 PRO HD2 H 3.69 0.01 9 308 63 31 PRO HD3 H 3.45 0.01 9 309 63 31 PRO C C 176.6 0.1 1 310 63 31 PRO CA C 64.5 0.1 1 311 63 31 PRO CB C 30.1 0.1 1 312 63 31 PRO CG C 26.7 0.1 1 313 63 31 PRO CD C 49.4 0.1 1 314 64 32 TRP H H 8.77 0.01 1 315 64 32 TRP HA H 4.33 0.01 1 316 64 32 TRP HB2 H 3.24 0.01 2 317 64 32 TRP HB3 H 2.95 0.01 2 318 64 32 TRP HD1 H 6.80 0.01 1 319 64 32 TRP HE1 H 9.60 0.01 1 320 64 32 TRP HZ2 H 7.01 0.01 1 321 64 32 TRP C C 174.8 0.1 1 322 64 32 TRP CA C 60.4 0.1 1 323 64 32 TRP CB C 29.4 0.1 1 324 64 32 TRP CD1 C 126.1 0.1 1 325 64 32 TRP CE2 C 139.6 0.1 1 326 64 32 TRP CE3 C 122.1 0.1 9 327 64 32 TRP CZ2 C 112.9 0.1 1 328 64 32 TRP N N 117.3 0.1 1 329 64 32 TRP NE1 N 128.6 0.1 1 330 64 32 TRP HE3 H 7.93 0.01 1 331 64 32 TRP HZ3 H 7.05 0.01 1 332 64 32 TRP HH2 H 7.15 0.01 1 333 65 33 ALA H H 7.24 0.01 1 334 65 33 ALA HA H 3.96 0.01 1 335 65 33 ALA HB H 1.06 0.01 1 336 65 33 ALA C C 177.5 0.1 1 337 65 33 ALA CA C 54.5 0.1 1 338 65 33 ALA CB C 18.4 0.1 1 339 65 33 ALA N N 120.1 0.1 1 340 66 34 ASP H H 7.72 0.01 1 341 66 34 ASP HA H 5.21 0.01 1 342 66 34 ASP HB2 H 2.52 0.01 9 343 66 34 ASP HB3 H 2.42 0.01 9 344 66 34 ASP C C 176.9 0.1 1 345 66 34 ASP CA C 49.5 0.1 1 346 66 34 ASP CB C 41.6 0.1 1 347 66 34 ASP N N 114.6 0.1 1 348 67 35 PRO HA H 4.30 0.01 1 349 67 35 PRO HB2 H 2.25 0.01 2 350 67 35 PRO HB3 H 2.17 0.01 2 351 67 35 PRO HG2 H 2.02 0.01 1 352 67 35 PRO HG3 H 2.02 0.01 1 353 67 35 PRO HD2 H 4.14 0.01 2 354 67 35 PRO HD3 H 3.82 0.01 2 355 67 35 PRO C C 177.4 0.1 1 356 67 35 PRO CA C 64.3 0.1 1 357 67 35 PRO CB C 32.0 0.1 1 358 67 35 PRO CG C 26.7 0.1 1 359 67 35 PRO CD C 51.1 0.1 1 360 68 36 ALA H H 8.19 0.01 1 361 68 36 ALA HA H 4.33 0.01 1 362 68 36 ALA HB H 1.54 0.01 1 363 68 36 ALA C C 179.1 0.1 1 364 68 36 ALA CA C 53.5 0.1 1 365 68 36 ALA CB C 18.4 0.1 1 366 68 36 ALA N N 119.5 0.1 1 367 69 37 GLN H H 7.75 0.01 1 368 69 37 GLN HA H 4.70 0.01 1 369 69 37 GLN HB2 H 2.47 0.01 2 370 69 37 GLN HB3 H 1.70 0.01 2 371 69 37 GLN HG2 H 2.26 0.01 2 372 69 37 GLN HG3 H 2.12 0.01 2 373 69 37 GLN HE21 H 7.93 0.01 2 374 69 37 GLN HE22 H 6.85 0.01 2 375 69 37 GLN C C 175.3 0.1 1 376 69 37 GLN CA C 53.8 0.1 1 377 69 37 GLN CB C 28.9 0.1 1 378 69 37 GLN CG C 33.5 0.1 1 379 69 37 GLN CD C 180.5 0.1 1 380 69 37 GLN N N 116.9 0.1 1 381 69 37 GLN NE2 N 113.4 0.1 1 382 70 38 ALA H H 7.04 0.01 1 383 70 38 ALA HA H 4.38 0.01 1 384 70 38 ALA HB H 1.80 0.01 1 385 70 38 ALA C C 176.3 0.1 1 386 70 38 ALA CA C 55.5 0.1 1 387 70 38 ALA CB C 21.1 0.1 1 388 70 38 ALA N N 121.5 0.1 1 389 71 39 VAL H H 7.90 0.01 1 390 71 39 VAL HA H 4.73 0.01 1 391 71 39 VAL HB H 2.18 0.01 1 392 71 39 VAL HG1 H 0.90 0.01 2 393 71 39 VAL HG2 H 1.03 0.01 2 394 71 39 VAL C C 176.2 0.1 1 395 71 39 VAL CA C 61.6 0.1 1 396 71 39 VAL CB C 31.8 0.1 1 397 71 39 VAL CG1 C 21.3 0.1 2 398 71 39 VAL CG2 C 20.3 0.1 2 399 71 39 VAL N N 113.8 0.1 1 400 72 40 VAL H H 9.59 0.01 1 401 72 40 VAL HA H 4.41 0.01 1 402 72 40 VAL HB H 2.07 0.01 1 403 72 40 VAL HG1 H 0.93 0.01 2 404 72 40 VAL HG2 H 1.03 0.01 2 405 72 40 VAL C C 175.1 0.1 1 406 72 40 VAL CA C 60.6 0.1 1 407 72 40 VAL CB C 35.2 0.1 1 408 72 40 VAL CG1 C 20.9 0.1 2 409 72 40 VAL CG2 C 20.5 0.1 2 410 72 40 VAL N N 129.1 0.1 1 411 73 41 GLN H H 9.19 0.01 1 412 73 41 GLN HA H 4.17 0.01 1 413 73 41 GLN HB2 H 1.88 0.01 2 414 73 41 GLN HB3 H 1.81 0.01 2 415 73 41 GLN HG2 H 2.18 0.01 2 416 73 41 GLN HG3 H 1.99 0.01 2 417 73 41 GLN C C 176.3 0.1 1 418 73 41 GLN CA C 56.7 0.1 1 419 73 41 GLN CB C 27.2 0.1 1 420 73 41 GLN CG C 33.0 0.1 1 421 73 41 GLN N N 128.7 0.1 1 422 74 42 THR H H 8.29 0.01 1 423 74 42 THR HA H 4.41 0.01 1 424 74 42 THR HB H 4.44 0.01 9 425 74 42 THR HG2 H 1.11 0.01 1 426 74 42 THR C C 174.1 0.1 1 427 74 42 THR CA C 61.6 0.1 1 428 74 42 THR CB C 68.7 0.1 1 429 74 42 THR CG2 C 21.5 0.1 1 430 74 42 THR N N 119.2 0.1 1 431 75 43 GLY H H 8.02 0.01 1 432 75 43 GLY HA2 H 3.98 0.01 9 433 75 43 GLY HA3 H 3.98 0.01 9 434 75 43 GLY C C 170.5 0.1 1 435 75 43 GLY CA C 45.0 0.1 1 436 75 43 GLY N N 111.1 0.1 1 437 77 45 ASN HA H 4.85 0.01 1 438 77 45 ASN HB2 H 2.95 0.01 2 439 77 45 ASN HB3 H 2.44 0.01 2 440 77 45 ASN C C 173.2 0.1 1 441 77 45 ASN CA C 51.9 0.1 1 442 77 45 ASN CB C 39.6 0.1 1 443 78 46 GLN H H 6.97 0.01 1 444 78 46 GLN HA H 5.58 0.01 1 445 78 46 GLN HB2 H 1.72 0.01 2 446 78 46 GLN HB3 H 1.43 0.01 2 447 78 46 GLN HG2 H 2.23 0.01 1 448 78 46 GLN HG3 H 2.23 0.01 1 449 78 46 GLN C C 173.2 0.1 1 450 78 46 GLN CA C 54.4 0.1 1 451 78 46 GLN CB C 33.8 0.1 1 452 78 46 GLN CG C 35.0 0.1 1 453 78 46 GLN N N 118.6 0.1 1 454 79 47 TYR H H 8.91 0.01 1 455 79 47 TYR HA H 5.10 0.01 1 456 79 47 TYR HB2 H 2.52 0.01 1 457 79 47 TYR HB3 H 2.52 0.01 1 458 79 47 TYR C C 174.3 0.1 1 459 79 47 TYR CA C 56.2 0.1 1 460 79 47 TYR CB C 40.8 0.1 1 461 79 47 TYR N N 124.6 0.1 1 462 79 47 TYR HD1 H 6.66 0.01 1 463 79 47 TYR HD2 H 6.66 0.01 1 464 79 47 TYR HE1 H 6.46 0.01 1 465 79 47 TYR HE2 H 6.46 0.01 1 466 80 48 THR H H 9.63 0.01 1 467 80 48 THR HA H 5.12 0.01 1 468 80 48 THR HB H 3.72 0.01 1 469 80 48 THR HG2 H 0.58 0.01 1 470 80 48 THR C C 172.2 0.1 1 471 80 48 THR CA C 61.3 0.1 1 472 80 48 THR CB C 69.6 0.1 1 473 80 48 THR CG2 C 19.8 0.1 1 474 80 48 THR N N 121.3 0.1 1 475 81 49 VAL H H 8.76 0.01 1 476 81 49 VAL HA H 5.12 0.01 1 477 81 49 VAL HB H 1.64 0.01 1 478 81 49 VAL HG1 H 0.58 0.01 2 479 81 49 VAL HG2 H 0.79 0.01 2 480 81 49 VAL C C 174.6 0.1 1 481 81 49 VAL CA C 59.4 0.1 1 482 81 49 VAL CB C 34.0 0.1 1 483 81 49 VAL CG1 C 21.3 0.1 2 484 81 49 VAL CG2 C 21.1 0.1 2 485 81 49 VAL N N 125.7 0.1 1 486 82 50 TYR H H 9.15 0.01 1 487 82 50 TYR HA H 4.65 0.01 1 488 82 50 TYR HB2 H 2.39 0.01 2 489 82 50 TYR HB3 H 1.33 0.01 2 490 82 50 TYR C C 174.7 0.1 1 491 82 50 TYR CA C 58.4 0.1 1 492 82 50 TYR CB C 36.9 0.1 1 493 82 50 TYR N N 129.7 0.1 1 494 82 50 TYR HD1 H 6.23 0.01 1 495 82 50 TYR HD2 H 6.23 0.01 1 496 82 50 TYR HE1 H 6.22 0.01 9 497 82 50 TYR HE2 H 6.22 0.01 9 498 83 51 VAL H H 8.74 0.01 1 499 83 51 VAL HA H 5.42 0.01 1 500 83 51 VAL HB H 1.91 0.01 1 501 83 51 VAL HG1 H 1.09 0.01 2 502 83 51 VAL HG2 H 1.11 0.01 2 503 83 51 VAL C C 175.7 0.1 1 504 83 51 VAL CA C 59.9 0.1 1 505 83 51 VAL CB C 34.7 0.1 1 506 83 51 VAL CG1 C 22.8 0.1 2 507 83 51 VAL CG2 C 20.8 0.1 2 508 83 51 VAL N N 123.9 0.1 1 509 84 52 LEU H H 9.68 0.01 1 510 84 52 LEU HA H 5.18 0.01 1 511 84 52 LEU HB2 H 1.96 0.01 2 512 84 52 LEU HB3 H 1.70 0.01 2 513 84 52 LEU HG H 1.56 0.01 1 514 84 52 LEU HD1 H 0.59 0.01 2 515 84 52 LEU HD2 H 0.60 0.01 2 516 84 52 LEU C C 175.0 0.1 1 517 84 52 LEU CA C 52.6 0.1 1 518 84 52 LEU CB C 46.0 0.1 1 519 84 52 LEU CG C 27.2 0.1 1 520 84 52 LEU CD1 C 25.9 0.1 2 521 84 52 LEU CD2 C 24.7 0.1 2 522 84 52 LEU N N 128.7 0.1 1 523 85 53 ALA H H 8.75 0.01 1 524 85 53 ALA HA H 4.59 0.01 1 525 85 53 ALA HB H 1.03 0.01 1 526 85 53 ALA C C 172.7 0.1 1 527 85 53 ALA CA C 49.9 0.1 1 528 85 53 ALA CB C 20.8 0.1 1 529 85 53 ALA N N 130.7 0.1 1 530 86 54 PHE H H 7.53 0.01 1 531 86 54 PHE HA H 5.20 0.01 1 532 86 54 PHE HB2 H 2.95 0.01 2 533 86 54 PHE HB3 H 2.23 0.01 2 534 86 54 PHE C C 172.1 0.1 1 535 86 54 PHE CA C 53.8 0.1 1 536 86 54 PHE CB C 42.5 0.1 1 537 86 54 PHE N N 116.7 0.1 1 538 86 54 PHE HD1 H 6.62 0.01 1 539 86 54 PHE HD2 H 6.62 0.01 1 540 86 54 PHE HE1 H 6.95 0.01 1 541 86 54 PHE HE2 H 6.95 0.01 1 542 86 54 PHE HZ H 7.13 0.01 1 543 87 55 ALA H H 10.52 0.01 1 544 87 55 ALA HA H 3.66 0.01 1 545 87 55 ALA HB H 0.16 0.01 1 546 87 55 ALA C C 177.8 0.1 1 547 87 55 ALA CA C 46.2 0.1 1 548 87 55 ALA CB C 15.2 0.1 1 549 87 55 ALA N N 125.2 0.1 1 550 88 56 PHE H H 7.99 0.01 1 551 88 56 PHE HA H 5.42 0.01 1 552 88 56 PHE HB2 H 2.79 0.01 2 553 88 56 PHE HB3 H 2.60 0.01 2 554 88 56 PHE C C 173.5 0.1 1 555 88 56 PHE CA C 58.9 0.1 1 556 88 56 PHE CB C 40.3 0.1 1 557 88 56 PHE N N 129.9 0.1 1 558 89 57 GLY H H 8.40 0.01 1 559 89 57 GLY HA2 H 3.45 0.01 1 560 89 57 GLY HA3 H 3.45 0.01 1 561 89 57 GLY C C 177.7 0.1 1 562 89 57 GLY CA C 45.2 0.1 1 563 89 57 GLY N N 112.5 0.1 1 564 90 58 TYR H H 8.17 0.01 1 565 90 58 TYR HA H 5.36 0.01 1 566 90 58 TYR HB2 H 2.73 0.01 2 567 90 58 TYR HB3 H 2.55 0.01 2 568 90 58 TYR C C 175.2 0.1 1 569 90 58 TYR CA C 56.0 0.1 1 570 90 58 TYR CB C 41.8 0.1 1 571 90 58 TYR N N 112.3 0.1 1 572 90 58 TYR HD1 H 6.64 0.01 1 573 90 58 TYR HD2 H 6.64 0.01 1 574 90 58 TYR HE1 H 6.26 0.01 1 575 90 58 TYR HE2 H 6.26 0.01 1 576 91 59 GLN H H 9.19 0.01 1 577 91 59 GLN C C 173.0 0.1 1 578 91 59 GLN CA C 51.9 0.1 1 579 91 59 GLN CB C 33.8 0.1 1 580 91 59 GLN N N 121.1 0.1 1 581 92 60 PRO HA H 4.75 0.01 1 582 92 60 PRO HB2 H 2.47 0.01 2 583 92 60 PRO HB3 H 2.12 0.01 2 584 92 60 PRO HG2 H 1.99 0.01 2 585 92 60 PRO HG3 H 1.83 0.01 2 586 92 60 PRO HD2 H 4.09 0.01 2 587 92 60 PRO HD3 H 3.50 0.01 2 588 92 60 PRO C C 174.3 0.1 1 589 92 60 PRO CA C 62.6 0.1 1 590 92 60 PRO CB C 34.7 0.1 1 591 92 60 PRO CG C 25.5 0.1 1 592 92 60 PRO CD C 49.4 0.1 1 593 93 61 ASN H H 8.24 0.01 1 594 93 61 ASN HA H 5.10 0.01 1 595 93 61 ASN HB2 H 3.24 0.01 9 596 93 61 ASN HB3 H 3.07 0.01 9 597 93 61 ASN C C 173.4 0.1 1 598 93 61 ASN CA C 50.8 0.1 1 599 93 61 ASN CB C 40.5 0.1 1 600 93 61 ASN N N 113.0 0.1 1 601 94 62 PRO HA H 5.26 0.01 1 602 94 62 PRO HB2 H 2.23 0.01 2 603 94 62 PRO HB3 H 1.78 0.01 2 604 94 62 PRO HG2 H 1.96 0.01 2 605 94 62 PRO HG3 H 1.80 0.01 9 606 94 62 PRO HD2 H 3.69 0.01 2 607 94 62 PRO HD3 H 3.53 0.01 2 608 94 62 PRO C C 176.5 0.1 1 609 94 62 PRO CA C 63.3 0.1 1 610 94 62 PRO CB C 34.7 0.1 1 611 94 62 PRO CG C 24.5 0.1 1 612 94 62 PRO CD C 50.1 0.1 1 613 95 63 ILE H H 8.36 0.01 1 614 95 63 ILE HA H 4.06 0.01 1 615 95 63 ILE HB H 1.80 0.01 1 616 95 63 ILE HG12 H 1.93 0.01 9 617 95 63 ILE HG13 H 1.04 0.01 9 618 95 63 ILE HG2 H 0.87 0.01 1 619 95 63 ILE HD1 H 0.95 0.01 1 620 95 63 ILE C C 174.2 0.1 1 621 95 63 ILE CA C 61.3 0.1 1 622 95 63 ILE CB C 39.6 0.1 1 623 95 63 ILE CG1 C 28.4 0.1 1 624 95 63 ILE CG2 C 18.9 0.1 1 625 95 63 ILE CD1 C 15.2 0.1 1 626 95 63 ILE N N 120.0 0.1 1 627 96 64 GLU H H 8.48 0.01 1 628 96 64 GLU HA H 5.47 0.01 1 629 96 64 GLU HB2 H 1.75 0.01 1 630 96 64 GLU HB3 H 1.75 0.01 1 631 96 64 GLU HG2 H 2.07 0.01 2 632 96 64 GLU HG3 H 1.88 0.01 2 633 96 64 GLU C C 175.7 0.1 1 634 96 64 GLU CA C 54.8 0.1 1 635 96 64 GLU CB C 31.3 0.1 1 636 96 64 GLU CG C 36.7 0.1 1 637 96 64 GLU N N 128.9 0.1 1 638 97 65 VAL H H 8.50 0.01 1 639 97 65 VAL HB H 1.89 0.01 9 640 97 65 VAL HG1 H 0.60 0.01 2 641 97 65 VAL HG2 H 0.45 0.01 2 642 97 65 VAL C C 172.4 0.1 1 643 97 65 VAL CA C 56.6 0.1 1 644 97 65 VAL CB C 34.1 0.1 1 645 97 65 VAL CG1 C 22.3 0.1 2 646 97 65 VAL CG2 C 18.0 0.1 2 647 97 65 VAL N N 115.2 0.1 1 648 98 66 PRO HA H 4.67 0.01 1 649 98 66 PRO HB2 H 2.20 0.01 2 650 98 66 PRO HB3 H 1.75 0.01 2 651 98 66 PRO HG2 H 1.59 0.01 2 652 98 66 PRO HG3 H 1.48 0.01 2 653 98 66 PRO HD2 H 3.13 0.01 2 654 98 66 PRO HD3 H 2.73 0.01 2 655 98 66 PRO C C 177.4 0.1 1 656 98 66 PRO CA C 61.3 0.1 1 657 98 66 PRO CB C 32.0 0.1 1 658 98 66 PRO CG C 27.2 0.1 1 659 98 66 PRO CD C 49.6 0.1 1 660 99 67 GLN H H 8.51 0.01 1 661 99 67 GLN HA H 3.90 0.01 1 662 99 67 GLN HB2 H 1.86 0.01 1 663 99 67 GLN HB3 H 1.86 0.01 1 664 99 67 GLN HG2 H 2.36 0.01 2 665 99 67 GLN HG3 H 2.07 0.01 2 666 99 67 GLN HE21 H 7.84 0.01 2 667 99 67 GLN HE22 H 6.78 0.01 2 668 99 67 GLN C C 176.7 0.1 1 669 99 67 GLN CA C 56.7 0.1 1 670 99 67 GLN CB C 27.9 0.1 1 671 99 67 GLN CG C 32.3 0.1 1 672 99 67 GLN CD C 178.4 0.1 1 673 99 67 GLN N N 121.5 0.1 1 674 99 67 GLN NE2 N 110.3 0.1 1 675 100 68 GLY H H 8.74 0.01 1 676 100 68 GLY HA2 H 4.14 0.01 2 677 100 68 GLY HA3 H 3.37 0.01 2 678 100 68 GLY C C 172.7 0.1 1 679 100 68 GLY CA C 46.2 0.1 1 680 100 68 GLY N N 112.1 0.1 1 681 101 69 ALA H H 7.01 0.01 1 682 101 69 ALA HA H 4.57 0.01 1 683 101 69 ALA HB H 1.33 0.01 1 684 101 69 ALA C C 176.6 0.1 1 685 101 69 ALA CA C 50.6 0.1 1 686 101 69 ALA CB C 20.8 0.1 1 687 101 69 ALA N N 122.3 0.1 1 688 102 70 GLU H H 8.28 0.01 1 689 102 70 GLU HA H 4.33 0.01 1 690 102 70 GLU HB2 H 1.86 0.01 1 691 102 70 GLU HB3 H 1.86 0.01 1 692 102 70 GLU HG2 H 2.07 0.01 2 693 102 70 GLU HG3 H 1.99 0.01 2 694 102 70 GLU C C 173.9 0.1 1 695 102 70 GLU CA C 56.9 0.1 1 696 102 70 GLU CB C 30.3 0.1 1 697 102 70 GLU CG C 36.9 0.1 1 698 102 70 GLU N N 123.0 0.1 1 699 103 71 ILE H H 9.14 0.01 1 700 103 71 ILE HA H 4.83 0.01 1 701 103 71 ILE HB H 2.28 0.01 1 702 103 71 ILE HG12 H 2.38 0.01 2 703 103 71 ILE HG13 H 1.25 0.01 9 704 103 71 ILE HG2 H -0.06 0.01 1 705 103 71 ILE HD1 H 0.66 0.01 1 706 103 71 ILE C C 175.2 0.1 1 707 103 71 ILE CA C 57.2 0.1 1 708 103 71 ILE CB C 35.7 0.1 1 709 103 71 ILE CG1 C 28.1 0.1 1 710 103 71 ILE CG2 C 17.9 0.1 1 711 103 71 ILE CD1 C 10.3 0.1 1 712 103 71 ILE N N 130.4 0.1 1 713 104 72 VAL H H 9.03 0.01 1 714 104 72 VAL HA H 4.38 0.01 1 715 104 72 VAL HB H 2.20 0.01 1 716 104 72 VAL HG1 H 0.67 0.01 2 717 104 72 VAL HG2 H 0.64 0.01 2 718 104 72 VAL C C 175.5 0.1 1 719 104 72 VAL CA C 60.6 0.1 1 720 104 72 VAL CB C 31.3 0.1 1 721 104 72 VAL CG1 C 21.3 0.1 2 722 104 72 VAL CG2 C 19.8 0.1 2 723 104 72 VAL N N 127.3 0.1 1 724 105 73 PHE H H 9.52 0.01 1 725 105 73 PHE HA H 5.02 0.01 1 726 105 73 PHE HB2 H 3.03 0.01 2 727 105 73 PHE HB3 H 2.47 0.01 2 728 105 73 PHE C C 175.5 0.1 1 729 105 73 PHE CA C 57.4 0.1 1 730 105 73 PHE CB C 39.9 0.1 1 731 105 73 PHE N N 124.8 0.1 1 732 105 73 PHE HD1 H 7.19 0.01 1 733 105 73 PHE HD2 H 7.19 0.01 1 734 105 73 PHE HE1 H 7.19 0.01 9 735 105 73 PHE HE2 H 7.19 0.01 9 736 105 73 PHE HZ H 7.23 0.01 9 737 106 74 LYS H H 8.99 0.01 1 738 106 74 LYS HA H 5.12 0.01 1 739 106 74 LYS HB2 H 1.57 0.01 2 740 106 74 LYS HB3 H 1.48 0.01 2 741 106 74 LYS HG2 H 1.11 0.01 2 742 106 74 LYS HG3 H 1.05 0.01 2 743 106 74 LYS HD2 H 1.48 0.01 1 744 106 74 LYS HD3 H 1.48 0.01 1 745 106 74 LYS HE2 H 2.87 0.01 2 746 106 74 LYS HE3 H 2.73 0.01 2 747 106 74 LYS C C 175.9 0.1 1 748 106 74 LYS CA C 54.3 0.1 1 749 106 74 LYS CB C 33.0 0.1 1 750 106 74 LYS CG C 24.2 0.1 1 751 106 74 LYS CD C 28.9 0.1 1 752 106 74 LYS CE C 41.8 0.1 1 753 106 74 LYS N N 122.8 0.1 1 754 107 75 ILE H H 9.42 0.01 1 755 107 75 ILE HA H 5.87 0.01 1 756 107 75 ILE HB H 1.41 0.01 1 757 107 75 ILE HG12 H 1.28 0.01 9 758 107 75 ILE HG13 H 0.01 0.01 2 759 107 75 ILE HG2 H 0.77 0.01 1 760 107 75 ILE HD1 H -0.19 0.01 1 761 107 75 ILE C C 175.7 0.1 1 762 107 75 ILE CA C 59.6 0.1 1 763 107 75 ILE CB C 41.6 0.1 1 764 107 75 ILE CG1 C 27.4 0.1 1 765 107 75 ILE CG2 C 20.6 0.1 1 766 107 75 ILE CD1 C 14.7 0.1 1 767 107 75 ILE N N 125.2 0.1 1 768 108 76 THR H H 8.18 0.01 1 769 108 76 THR HA H 4.59 0.01 1 770 108 76 THR HB H 3.48 0.01 9 771 108 76 THR HG2 H -0.48 0.01 1 772 108 76 THR C C 170.8 0.1 1 773 108 76 THR CA C 61.1 0.1 1 774 108 76 THR CB C 70.4 0.1 1 775 108 76 THR CG2 C 15.9 0.1 1 776 108 76 THR N N 119.1 0.1 1 777 109 77 SER H H 7.17 0.01 1 778 109 77 SER HA H 6.44 0.01 1 779 109 77 SER HB2 H 3.99 0.01 2 780 109 77 SER HB3 H 3.12 0.01 2 781 109 77 SER C C 174.7 0.1 1 782 109 77 SER CA C 51.2 0.1 1 783 109 77 SER CB C 66.6 0.1 1 784 109 77 SER N N 115.3 0.1 1 785 110 78 PRO HA H 4.86 0.01 1 786 110 78 PRO HB2 H 2.26 0.01 2 787 110 78 PRO HB3 H 1.75 0.01 2 788 110 78 PRO HG2 H 2.02 0.01 1 789 110 78 PRO HG3 H 2.02 0.01 1 790 110 78 PRO HD2 H 4.62 0.01 1 791 110 78 PRO HD3 H 4.62 0.01 1 792 110 78 PRO C C 174.6 0.1 1 793 110 78 PRO CA C 62.3 0.1 1 794 110 78 PRO CB C 32.5 0.1 1 795 110 78 PRO CG C 25.7 0.1 1 796 110 78 PRO CD C 50.1 0.1 1 797 111 79 ASP H H 8.80 0.01 1 798 111 79 ASP HA H 4.78 0.01 1 799 111 79 ASP HB2 H 2.89 0.01 2 800 111 79 ASP HB3 H 2.63 0.01 2 801 111 79 ASP C C 174.1 0.1 1 802 111 79 ASP CA C 55.2 0.1 1 803 111 79 ASP CB C 42.1 0.1 1 804 111 79 ASP N N 120.8 0.1 1 805 112 80 VAL H H 11.63 0.01 1 806 112 80 VAL HA H 4.59 0.01 1 807 112 80 VAL HB H 2.26 0.01 1 808 112 80 VAL HG1 H 0.82 0.01 2 809 112 80 VAL HG2 H 0.42 0.01 2 810 112 80 VAL C C 174.6 0.1 1 811 112 80 VAL CA C 58.9 0.1 1 812 112 80 VAL CB C 34.5 0.1 1 813 112 80 VAL CG1 C 21.3 0.1 2 814 112 80 VAL CG2 C 17.9 0.1 2 815 112 80 VAL N N 122.3 0.1 1 816 113 81 ILE H H 7.34 0.01 1 817 113 81 ILE HA H 4.57 0.01 1 818 113 81 ILE HB H 1.48 0.01 1 819 113 81 ILE HG12 H 1.07 0.01 1 820 113 81 ILE HG13 H 1.07 0.01 1 821 113 81 ILE HG2 H 0.74 0.01 1 822 113 81 ILE HD1 H 0.85 0.01 1 823 113 81 ILE C C 175.0 0.1 1 824 113 81 ILE CA C 62.3 0.1 1 825 113 81 ILE CB C 38.1 0.1 1 826 113 81 ILE CG1 C 29.1 0.1 1 827 113 81 ILE CG2 C 16.4 0.1 1 828 113 81 ILE CD1 C 13.5 0.1 1 829 113 81 ILE N N 120.0 0.1 1 830 114 82 HIS H H 8.32 0.01 1 831 114 82 HIS HA H 5.20 0.01 1 832 114 82 HIS HB2 H 3.69 0.01 2 833 114 82 HIS HB3 H 2.12 0.01 2 834 114 82 HIS HD2 H 6.66 0.01 1 835 114 82 HIS HE1 H 6.97 0.01 1 836 114 82 HIS HE2 H 11.78 0.01 1 837 114 82 HIS C C 174.9 0.1 1 838 114 82 HIS CA C 54.1 0.1 1 839 114 82 HIS CB C 37.7 0.1 1 840 114 82 HIS CG C 135.5 0.1 1 841 114 82 HIS CD2 C 120.2 0.1 1 842 114 82 HIS CE1 C 137.9 0.1 1 843 114 82 HIS N N 121.4 0.1 1 844 114 82 HIS ND1 N 226.6 0.1 1 845 114 82 HIS NE2 N 165.0 0.1 1 846 115 83 GLY H H 10.20 0.01 1 847 115 83 GLY HA2 H 5.31 0.01 2 848 115 83 GLY HA3 H 4.22 0.01 2 849 115 83 GLY C C 172.3 0.1 1 850 115 83 GLY CA C 43.5 0.1 1 851 115 83 GLY N N 110.3 0.1 1 852 116 84 PHE H H 8.79 0.01 1 853 116 84 PHE HA H 4.30 0.01 1 854 116 84 PHE HB2 H 3.19 0.01 2 855 116 84 PHE HB3 H 2.39 0.01 2 856 116 84 PHE C C 171.7 0.1 1 857 116 84 PHE CA C 58.2 0.1 1 858 116 84 PHE CB C 40.3 0.1 1 859 116 84 PHE N N 123.0 0.1 1 860 116 84 PHE HD1 H 6.82 0.01 1 861 116 84 PHE HD2 H 6.82 0.01 1 862 116 84 PHE HE1 H 6.35 0.01 1 863 116 84 PHE HE2 H 6.35 0.01 1 864 116 84 PHE HZ H 5.98 0.01 1 865 117 85 HIS H H 7.53 0.01 1 866 117 85 HIS HA H 5.44 0.01 1 867 117 85 HIS HB2 H 3.21 0.01 2 868 117 85 HIS HB3 H 2.92 0.01 2 869 117 85 HIS HD2 H 6.83 0.01 1 870 117 85 HIS HE1 H 8.28 0.01 1 871 117 85 HIS C C 173.1 0.1 1 872 117 85 HIS CA C 52.8 0.1 1 873 117 85 HIS CB C 29.4 0.1 1 874 117 85 HIS CG C 129.8 0.1 1 875 117 85 HIS CD2 C 122.2 0.1 1 876 117 85 HIS CE1 C 138.5 0.1 1 877 117 85 HIS N N 125.1 0.1 1 878 117 85 HIS ND1 N 174.4 0.1 1 879 117 85 HIS NE2 N 199.0 0.1 1 880 118 86 VAL H H 6.59 0.01 1 881 118 86 VAL HA H 4.33 0.01 1 882 118 86 VAL HB H 1.80 0.01 1 883 118 86 VAL HG1 H 0.63 0.01 2 884 118 86 VAL HG2 H 0.00 0.01 2 885 118 86 VAL C C 175.6 0.1 1 886 118 86 VAL CA C 60.1 0.1 1 887 118 86 VAL CB C 30.1 0.1 1 888 118 86 VAL CG1 C 21.8 0.1 1 889 118 86 VAL CG2 C 21.8 0.1 1 890 118 86 VAL N N 124.9 0.1 1 891 119 87 GLU H H 8.93 0.01 1 892 119 87 GLU HA H 3.88 0.01 1 893 119 87 GLU HB2 H 2.04 0.01 1 894 119 87 GLU HB3 H 2.04 0.01 1 895 119 87 GLU HG2 H 2.28 0.01 2 896 119 87 GLU HG3 H 2.15 0.01 2 897 119 87 GLU C C 177.3 0.1 1 898 119 87 GLU CA C 58.2 0.1 1 899 119 87 GLU CB C 30.1 0.1 1 900 119 87 GLU CG C 36.7 0.1 1 901 119 87 GLU N N 130.7 0.1 1 902 120 88 GLY H H 9.02 0.01 1 903 120 88 GLY HA2 H 4.38 0.01 2 904 120 88 GLY HA3 H 3.82 0.01 2 905 120 88 GLY C C 174.2 0.1 1 906 120 88 GLY CA C 45.0 0.1 1 907 120 88 GLY N N 110.9 0.1 1 908 121 89 THR H H 7.86 0.01 1 909 121 89 THR HA H 4.49 0.01 1 910 121 89 THR HB H 3.58 0.01 1 911 121 89 THR HG2 H 0.82 0.01 1 912 121 89 THR C C 173.4 0.1 1 913 121 89 THR CA C 59.9 0.1 1 914 121 89 THR CB C 72.7 0.1 1 915 121 89 THR CG2 C 20.6 0.1 1 916 121 89 THR N N 109.3 0.1 1 917 122 90 ASN H H 7.77 0.01 1 918 122 90 ASN HA H 4.91 0.01 1 919 122 90 ASN HB2 H 3.19 0.01 2 920 122 90 ASN HB3 H 2.89 0.01 2 921 122 90 ASN C C 175.7 0.1 1 922 122 90 ASN CA C 51.9 0.1 1 923 122 90 ASN CB C 37.7 0.1 1 924 122 90 ASN N N 115.5 0.1 1 925 123 91 ILE H H 8.58 0.01 1 926 123 91 ILE HA H 3.77 0.01 1 927 123 91 ILE HB H 1.43 0.01 1 928 123 91 ILE HG12 H 1.04 0.01 2 929 123 91 ILE HG13 H 0.64 0.01 2 930 123 91 ILE HG2 H 0.82 0.01 1 931 123 91 ILE HD1 H 0.16 0.01 1 932 123 91 ILE C C 176.5 0.1 1 933 123 91 ILE CA C 62.6 0.1 1 934 123 91 ILE CB C 37.7 0.1 1 935 123 91 ILE CG1 C 26.7 0.1 1 936 123 91 ILE CG2 C 17.4 0.1 1 937 123 91 ILE CD1 C 12.0 0.1 1 938 123 91 ILE N N 121.3 0.1 1 939 124 92 ASN H H 9.13 0.01 1 940 124 92 ASN HA H 5.15 0.01 1 941 124 92 ASN HB2 H 2.92 0.01 2 942 124 92 ASN HB3 H 2.55 0.01 2 943 124 92 ASN C C 173.1 0.1 1 944 124 92 ASN CA C 54.0 0.1 1 945 124 92 ASN CB C 39.1 0.1 1 946 124 92 ASN N N 131.3 0.1 1 947 125 93 VAL H H 8.38 0.01 1 948 125 93 VAL HA H 4.73 0.01 1 949 125 93 VAL HB H 2.26 0.01 1 950 125 93 VAL HG1 H 0.98 0.01 2 951 125 93 VAL HG2 H 1.01 0.01 2 952 125 93 VAL C C 174.3 0.1 1 953 125 93 VAL CA C 60.1 0.1 1 954 125 93 VAL CB C 35.7 0.1 1 955 125 93 VAL CG1 C 21.8 0.1 2 956 125 93 VAL CG2 C 20.8 0.1 2 957 125 93 VAL N N 120.8 0.1 1 958 126 94 GLU H H 8.67 0.01 1 959 126 94 GLU HA H 4.59 0.01 1 960 126 94 GLU HB2 H 1.94 0.01 2 961 126 94 GLU HB3 H 1.88 0.01 2 962 126 94 GLU HG2 H 2.10 0.01 1 963 126 94 GLU HG3 H 2.10 0.01 1 964 126 94 GLU C C 174.7 0.1 1 965 126 94 GLU CA C 56.2 0.1 1 966 126 94 GLU CB C 30.8 0.1 1 967 126 94 GLU CG C 36.2 0.1 1 968 126 94 GLU N N 126.5 0.1 1 969 127 95 VAL H H 9.19 0.01 1 970 127 95 VAL HA H 4.01 0.01 1 971 127 95 VAL HB H 1.91 0.01 1 972 127 95 VAL HG1 H 0.79 0.01 2 973 127 95 VAL HG2 H 0.71 0.01 2 974 127 95 VAL C C 172.9 0.1 1 975 127 95 VAL CA C 61.6 0.1 1 976 127 95 VAL CB C 32.5 0.1 1 977 127 95 VAL CG1 C 21.8 0.1 2 978 127 95 VAL CG2 C 20.8 0.1 2 979 127 95 VAL N N 125.7 0.1 1 980 128 96 LEU H H 9.26 0.01 1 981 128 96 LEU HB2 H 1.52 0.01 2 982 128 96 LEU HB3 H 1.38 0.01 2 983 128 96 LEU HG H 1.66 0.01 9 984 128 96 LEU HD1 H 0.95 0.01 9 985 128 96 LEU HD2 H 0.94 0.01 9 986 128 96 LEU C C 175.1 0.1 1 987 128 96 LEU CA C 51.9 0.1 1 988 128 96 LEU CB C 42.1 0.1 1 989 128 96 LEU CG C 26.5 0.1 9 990 128 96 LEU CD1 C 24.6 0.1 9 991 128 96 LEU CD2 C 23.4 0.1 9 992 128 96 LEU N N 128.2 0.1 1 993 129 97 PRO HA H 4.73 0.01 1 994 129 97 PRO HB2 H 1.80 0.01 2 995 129 97 PRO HB3 H 1.74 0.01 2 996 129 97 PRO HG2 H 1.96 0.01 2 997 129 97 PRO HG3 H 1.62 0.01 2 998 129 97 PRO HD2 H 3.57 0.01 2 999 129 97 PRO HD3 H 3.40 0.01 2 1000 129 97 PRO C C 178.6 0.1 1 1001 129 97 PRO CA C 62.3 0.1 1 1002 129 97 PRO CB C 31.3 0.1 1 1003 129 97 PRO CG C 27.4 0.1 1 1004 129 97 PRO CD C 50.4 0.1 1 1005 130 98 GLY H H 9.17 0.01 1 1006 130 98 GLY HA2 H 4.27 0.01 2 1007 130 98 GLY HA3 H 4.06 0.01 2 1008 130 98 GLY C C 173.4 0.1 1 1009 130 98 GLY CA C 45.0 0.1 1 1010 130 98 GLY N N 112.5 0.1 1 1011 131 99 GLU H H 7.88 0.01 1 1012 131 99 GLU HA H 5.12 0.01 1 1013 131 99 GLU HB2 H 1.88 0.01 1 1014 131 99 GLU HB3 H 1.88 0.01 1 1015 131 99 GLU HG2 H 2.15 0.01 2 1016 131 99 GLU HG3 H 2.08 0.01 2 1017 131 99 GLU C C 176.7 0.1 1 1018 131 99 GLU CA C 54.0 0.1 1 1019 131 99 GLU CB C 33.0 0.1 1 1020 131 99 GLU CG C 35.9 0.1 1 1021 131 99 GLU N N 117.9 0.1 1 1022 132 100 VAL H H 8.86 0.01 1 1023 132 100 VAL HA H 4.54 0.01 1 1024 132 100 VAL HB H 2.10 0.01 1 1025 132 100 VAL HG1 H 0.87 0.01 2 1026 132 100 VAL HG2 H 1.09 0.01 2 1027 132 100 VAL C C 176.9 0.1 1 1028 132 100 VAL CA C 61.6 0.1 1 1029 132 100 VAL CB C 33.3 0.1 1 1030 132 100 VAL CG1 C 22.3 0.1 2 1031 132 100 VAL CG2 C 21.8 0.1 2 1032 132 100 VAL N N 126.2 0.1 1 1033 133 101 SER H H 9.77 0.01 1 1034 133 101 SER HA H 4.99 0.01 1 1035 133 101 SER HB2 H 3.88 0.01 2 1036 133 101 SER HB3 H 3.77 0.01 2 1037 133 101 SER C C 173.0 0.1 1 1038 133 101 SER CA C 57.7 0.1 1 1039 133 101 SER CB C 64.0 0.1 1 1040 133 101 SER N N 127.2 0.1 1 1041 134 102 THR H H 8.92 0.01 1 1042 134 102 THR HA H 5.74 0.01 1 1043 134 102 THR HB H 3.99 0.01 9 1044 134 102 THR HG2 H 1.11 0.01 1 1045 134 102 THR C C 174.4 0.1 1 1046 134 102 THR CA C 61.6 0.1 1 1047 134 102 THR CB C 70.1 0.1 1 1048 134 102 THR CG2 C 21.1 0.1 1 1049 134 102 THR N N 121.6 0.1 1 1050 135 103 VAL H H 8.81 0.01 1 1051 135 103 VAL HA H 4.54 0.01 1 1052 135 103 VAL HB H 2.10 0.01 1 1053 135 103 VAL HG1 H 1.01 0.01 1 1054 135 103 VAL HG2 H 1.01 0.01 1 1055 135 103 VAL C C 172.7 0.1 1 1056 135 103 VAL CA C 60.4 0.1 1 1057 135 103 VAL CB C 35.5 0.1 1 1058 135 103 VAL CG1 C 21.7 0.1 2 1059 135 103 VAL CG2 C 20.9 0.1 2 1060 135 103 VAL N N 126.0 0.1 1 1061 136 104 ARG H H 8.62 0.01 1 1062 136 104 ARG HA H 5.92 0.01 1 1063 136 104 ARG HB2 H 1.75 0.01 2 1064 136 104 ARG HB3 H 1.70 0.01 2 1065 136 104 ARG HG2 H 1.48 0.01 1 1066 136 104 ARG HG3 H 1.48 0.01 1 1067 136 104 ARG HD2 H 3.13 0.01 1 1068 136 104 ARG HD3 H 3.13 0.01 1 1069 136 104 ARG C C 175.8 0.1 1 1070 136 104 ARG CA C 54.0 0.1 1 1071 136 104 ARG CB C 32.5 0.1 1 1072 136 104 ARG CG C 28.1 0.1 1 1073 136 104 ARG CD C 43.0 0.1 1 1074 136 104 ARG N N 126.0 0.1 1 1075 137 105 TYR H H 9.66 0.01 1 1076 137 105 TYR HA H 4.35 0.01 1 1077 137 105 TYR HB2 H 2.81 0.01 2 1078 137 105 TYR HB3 H 2.31 0.01 2 1079 137 105 TYR C C 172.7 0.1 1 1080 137 105 TYR CA C 59.4 0.1 1 1081 137 105 TYR CB C 44.5 0.1 1 1082 137 105 TYR N N 125.9 0.1 1 1083 137 105 TYR HD1 H 6.00 0.01 1 1084 137 105 TYR HD2 H 6.00 0.01 1 1085 137 105 TYR HE1 H 6.48 0.01 1 1086 137 105 TYR HE2 H 6.48 0.01 1 1087 138 106 THR H H 6.80 0.01 1 1088 138 106 THR HA H 4.70 0.01 1 1089 138 106 THR HG2 H 0.77 0.01 1 1090 138 106 THR C C 172.8 0.1 1 1091 138 106 THR CA C 61.1 0.1 1 1092 138 106 THR CB C 69.9 0.1 1 1093 138 106 THR CG2 C 19.8 0.1 1 1094 138 106 THR N N 120.9 0.1 1 1095 139 107 PHE H H 8.99 0.01 1 1096 139 107 PHE HA H 4.43 0.01 1 1097 139 107 PHE HB2 H 3.13 0.01 2 1098 139 107 PHE HB3 H 2.81 0.01 2 1099 139 107 PHE C C 176.1 0.1 1 1100 139 107 PHE CA C 57.9 0.1 1 1101 139 107 PHE CB C 39.9 0.1 1 1102 139 107 PHE N N 126.0 0.1 1 1103 139 107 PHE HD1 H 7.18 0.01 1 1104 139 107 PHE HD2 H 7.18 0.01 1 1105 139 107 PHE HE1 H 7.18 0.01 9 1106 139 107 PHE HE2 H 7.18 0.01 9 1107 139 107 PHE HZ H 7.20 0.01 9 1108 140 108 LYS H H 8.62 0.01 1 1109 140 108 LYS HA H 4.41 0.01 1 1110 140 108 LYS HB2 H 1.99 0.01 2 1111 140 108 LYS HB3 H 1.75 0.01 2 1112 140 108 LYS HG2 H 1.43 0.01 2 1113 140 108 LYS HG3 H 1.35 0.01 2 1114 140 108 LYS HD2 H 1.64 0.01 1 1115 140 108 LYS HD3 H 1.64 0.01 1 1116 140 108 LYS HE2 H 2.92 0.01 1 1117 140 108 LYS HE3 H 2.92 0.01 1 1118 140 108 LYS C C 175.9 0.1 1 1119 140 108 LYS CA C 56.5 0.1 1 1120 140 108 LYS CB C 33.0 0.1 1 1121 140 108 LYS CG C 25.0 0.1 1 1122 140 108 LYS CD C 28.6 0.1 1 1123 140 108 LYS CE C 41.8 0.1 1 1124 140 108 LYS N N 122.8 0.1 1 1125 141 109 ARG H H 7.84 0.01 1 1126 141 109 ARG HA H 5.02 0.01 1 1127 141 109 ARG C C 174.2 0.1 1 1128 141 109 ARG CA C 52.4 0.1 1 1129 141 109 ARG CB C 31.6 0.1 1 1130 141 109 ARG N N 117.9 0.1 1 1131 142 110 PRO HA H 4.41 0.01 1 1132 142 110 PRO HB2 H 2.04 0.01 1 1133 142 110 PRO HB3 H 2.04 0.01 1 1134 142 110 PRO HG2 H 1.86 0.01 1 1135 142 110 PRO HG3 H 1.86 0.01 1 1136 142 110 PRO HD2 H 3.88 0.01 2 1137 142 110 PRO HD3 H 3.72 0.01 2 1138 142 110 PRO C C 175.2 0.1 1 1139 142 110 PRO CA C 62.3 0.1 1 1140 142 110 PRO CB C 32.5 0.1 1 1141 142 110 PRO CG C 27.2 0.1 1 1142 142 110 PRO CD C 50.8 0.1 1 1143 143 111 GLY H H 8.70 0.01 1 1144 143 111 GLY HA2 H 4.38 0.01 2 1145 143 111 GLY HA3 H 3.77 0.01 2 1146 143 111 GLY C C 171.4 0.1 1 1147 143 111 GLY CA C 44.0 0.1 1 1148 143 111 GLY N N 108.2 0.1 1 1149 144 112 GLU H H 8.16 0.01 1 1150 144 112 GLU HA H 5.18 0.01 1 1151 144 112 GLU HB2 H 1.84 0.01 2 1152 144 112 GLU HB3 H 1.78 0.01 2 1153 144 112 GLU HG2 H 2.28 0.01 2 1154 144 112 GLU HG3 H 2.04 0.01 2 1155 144 112 GLU C C 176.2 0.1 1 1156 144 112 GLU CA C 55.2 0.1 1 1157 144 112 GLU CB C 31.6 0.1 1 1158 144 112 GLU CG C 36.9 0.1 1 1159 144 112 GLU N N 118.7 0.1 1 1160 145 113 TYR H H 9.72 0.01 1 1161 145 113 TYR HA H 4.65 0.01 1 1162 145 113 TYR HB2 H 2.70 0.01 2 1163 145 113 TYR HB3 H 2.63 0.01 2 1164 145 113 TYR C C 174.4 0.1 1 1165 145 113 TYR CA C 56.2 0.1 1 1166 145 113 TYR CB C 40.1 0.1 1 1167 145 113 TYR N N 125.1 0.1 1 1168 145 113 TYR HD1 H 7.14 0.01 1 1169 145 113 TYR HD2 H 7.14 0.01 1 1170 145 113 TYR HE1 H 6.67 0.01 1 1171 145 113 TYR HE2 H 6.67 0.01 1 1172 146 114 ARG H H 8.89 0.01 1 1173 146 114 ARG HA H 4.67 0.01 1 1174 146 114 ARG HB2 H 1.78 0.01 2 1175 146 114 ARG HB3 H 1.67 0.01 2 1176 146 114 ARG HG2 H 1.51 0.01 1 1177 146 114 ARG HG3 H 1.51 0.01 1 1178 146 114 ARG HD2 H 3.00 0.01 2 1179 146 114 ARG HD3 H 2.93 0.01 2 1180 146 114 ARG HE H 7.01 0.01 1 1181 146 114 ARG C C 174.4 0.1 1 1182 146 114 ARG CA C 56.2 0.1 1 1183 146 114 ARG CB C 31.8 0.1 1 1184 146 114 ARG CG C 27.3 0.1 1 1185 146 114 ARG CD C 43.3 0.1 1 1186 146 114 ARG N N 124.8 0.1 1 1187 146 114 ARG NE N 83.8 0.1 1 1188 147 115 ILE H H 8.30 0.01 1 1189 147 115 ILE HA H 4.19 0.01 1 1190 147 115 ILE HB H 0.50 0.01 1 1191 147 115 ILE HG12 H 1.14 0.01 2 1192 147 115 ILE HG13 H -0.10 0.01 2 1193 147 115 ILE HG2 H -0.54 0.01 1 1194 147 115 ILE HD1 H 0.29 0.01 1 1195 147 115 ILE C C 175.5 0.1 1 1196 147 115 ILE CA C 59.4 0.1 1 1197 147 115 ILE CB C 39.9 0.1 1 1198 147 115 ILE CG1 C 26.2 0.1 1 1199 147 115 ILE CG2 C 17.4 0.1 1 1200 147 115 ILE CD1 C 14.5 0.1 1 1201 147 115 ILE N N 125.1 0.1 1 1202 148 116 ILE H H 9.01 0.01 1 1203 148 116 ILE HA H 4.86 0.01 1 1204 148 116 ILE HB H 1.78 0.01 1 1205 148 116 ILE HG12 H 1.41 0.01 2 1206 148 116 ILE HG13 H 1.09 0.01 2 1207 148 116 ILE HG2 H 0.90 0.01 1 1208 148 116 ILE HD1 H 0.82 0.01 1 1209 148 116 ILE C C 173.7 0.1 1 1210 148 116 ILE CA C 59.1 0.1 1 1211 148 116 ILE CB C 42.5 0.1 1 1212 148 116 ILE CG1 C 27.2 0.1 1 1213 148 116 ILE CG2 C 18.1 0.1 1 1214 148 116 ILE CD1 C 14.0 0.1 1 1215 148 116 ILE N N 122.5 0.1 1 1216 149 117 CYS H H 7.29 0.01 1 1217 149 117 CYS HA H 4.41 0.01 1 1218 149 117 CYS HB2 H 3.32 0.01 2 1219 149 117 CYS HB3 H 3.05 0.01 2 1220 149 117 CYS C C 176.3 0.1 1 1221 149 117 CYS CA C 59.9 0.1 1 1222 149 117 CYS CB C 32.3 0.1 1 1223 149 117 CYS N N 124.8 0.1 1 1224 150 118 ASN H H 7.39 0.01 1 1225 150 118 ASN HA H 5.18 0.01 1 1226 150 118 ASN HB2 H 3.29 0.01 2 1227 150 118 ASN HB3 H 2.44 0.01 2 1228 150 118 ASN C C 174.7 0.1 1 1229 150 118 ASN CA C 51.1 0.1 1 1230 150 118 ASN CB C 37.4 0.1 1 1231 150 118 ASN N N 125.3 0.1 1 1232 151 119 GLN H H 8.59 0.01 1 1233 151 119 GLN HA H 4.48 0.01 1 1234 151 119 GLN HB2 H 1.59 0.01 1 1235 151 119 GLN HB3 H 1.59 0.01 1 1236 151 119 GLN HG2 H 2.18 0.01 2 1237 151 119 GLN HG3 H 2.02 0.01 2 1238 151 119 GLN C C 172.6 0.1 1 1239 151 119 GLN CA C 53.5 0.1 1 1240 151 119 GLN CB C 29.4 0.1 1 1241 151 119 GLN CG C 31.1 0.1 1 1242 151 119 GLN N N 120.9 0.1 1 1243 152 120 TYR H H 8.33 0.01 1 1244 152 120 TYR HA H 2.49 0.01 1 1245 152 120 TYR HB2 H 2.60 0.01 1 1246 152 120 TYR HB3 H 2.60 0.01 1 1247 152 120 TYR C C 178.2 0.1 1 1248 152 120 TYR CA C 61.8 0.1 1 1249 152 120 TYR CB C 36.9 0.1 1 1250 152 120 TYR N N 123.2 0.1 1 1251 152 120 TYR HD1 H 6.86 0.01 9 1252 152 120 TYR HD2 H 6.86 0.01 9 1253 152 120 TYR HE1 H 6.81 0.01 9 1254 152 120 TYR HE2 H 6.81 0.01 9 1255 153 121 CYS H H 8.14 0.01 1 1256 153 121 CYS HA H 4.54 0.01 1 1257 153 121 CYS HB2 H 3.08 0.01 2 1258 153 121 CYS HB3 H 2.89 0.01 2 1259 153 121 CYS C C 174.4 0.1 1 1260 153 121 CYS CA C 56.5 0.1 1 1261 153 121 CYS CB C 34.5 0.1 1 1262 153 121 CYS N N 128.1 0.1 1 1263 154 122 GLY H H 5.75 0.01 1 1264 154 122 GLY HA2 H 4.86 0.01 2 1265 154 122 GLY HA3 H 3.56 0.01 2 1266 154 122 GLY C C 174.0 0.1 1 1267 154 122 GLY CA C 43.0 0.1 1 1268 154 122 GLY N N 107.4 0.1 1 1269 155 123 LEU H H 8.62 0.01 1 1270 155 123 LEU HA H 4.06 0.01 1 1271 155 123 LEU HB2 H 1.64 0.01 2 1272 155 123 LEU HB3 H 1.51 0.01 2 1273 155 123 LEU HG H 1.75 0.01 1 1274 155 123 LEU HD1 H 0.96 0.01 2 1275 155 123 LEU HD2 H 0.95 0.01 2 1276 155 123 LEU C C 178.2 0.1 1 1277 155 123 LEU CA C 57.7 0.1 1 1278 155 123 LEU CB C 41.6 0.1 1 1279 155 123 LEU CG C 26.9 0.1 1 1280 155 123 LEU CD1 C 24.7 0.1 2 1281 155 123 LEU CD2 C 23.3 0.1 2 1282 155 123 LEU N N 117.4 0.1 1 1283 156 124 GLY H H 5.53 0.01 1 1284 156 124 GLY HA2 H 3.78 0.01 2 1285 156 124 GLY HA3 H 1.80 0.01 2 1286 156 124 GLY C C 174.2 0.1 1 1287 156 124 GLY CA C 44.5 0.1 1 1288 156 124 GLY N N 104.9 0.1 1 1289 157 125 HIS H H 7.52 0.01 1 1290 157 125 HIS HA H 4.30 0.01 1 1291 157 125 HIS HB2 H 3.72 0.01 2 1292 157 125 HIS HB3 H 3.03 0.01 2 1293 157 125 HIS HD2 H 7.31 0.01 1 1294 157 125 HIS HE1 H 7.38 0.01 1 1295 157 125 HIS C C 178.0 0.1 1 1296 157 125 HIS CA C 60.1 0.1 1 1297 157 125 HIS CB C 32.0 0.1 1 1298 157 125 HIS CG C 136.5 0.1 1 1299 157 125 HIS CD2 C 119.0 0.1 1 1300 157 125 HIS CE1 C 140.6 0.1 1 1301 157 125 HIS N N 121.8 0.1 1 1302 157 125 HIS ND1 N 220.1 0.1 1 1303 157 125 HIS NE2 N 164.3 0.1 1 1304 158 126 GLN H H 8.72 0.01 1 1305 158 126 GLN HA H 3.85 0.01 1 1306 158 126 GLN HB2 H 2.10 0.01 1 1307 158 126 GLN HB3 H 2.10 0.01 1 1308 158 126 GLN HG2 H 2.41 0.01 1 1309 158 126 GLN HG3 H 2.41 0.01 1 1310 158 126 GLN HE21 H 7.72 0.01 2 1311 158 126 GLN HE22 H 7.37 0.01 2 1312 158 126 GLN C C 175.3 0.1 1 1313 158 126 GLN CA C 57.7 0.1 1 1314 158 126 GLN CB C 27.9 0.1 1 1315 158 126 GLN CG C 33.5 0.1 1 1316 158 126 GLN CD C 180.5 0.1 1 1317 158 126 GLN N N 115.3 0.1 1 1318 158 126 GLN NE2 N 112.5 0.1 1 1319 159 127 ASN H H 7.47 0.01 1 1320 159 127 ASN HA H 4.94 0.01 1 1321 159 127 ASN HB2 H 3.03 0.01 2 1322 159 127 ASN HB3 H 2.52 0.01 2 1323 159 127 ASN HD21 H 7.60 0.01 2 1324 159 127 ASN HD22 H 6.97 0.01 2 1325 159 127 ASN C C 173.5 0.1 1 1326 159 127 ASN CA C 51.8 0.1 1 1327 159 127 ASN CB C 39.4 0.1 1 1328 159 127 ASN CG C 177.6 0.1 1 1329 159 127 ASN N N 115.2 0.1 1 1330 159 127 ASN ND2 N 113.4 0.1 1 1331 160 128 MET H H 7.44 0.01 1 1332 160 128 MET HA H 4.09 0.01 1 1333 160 128 MET HB2 H 2.64 0.01 2 1334 160 128 MET HB3 H 1.41 0.01 2 1335 160 128 MET HG2 H 2.52 0.01 2 1336 160 128 MET HG3 H 1.56 0.01 2 1337 160 128 MET HE H 1.91 0.01 9 1338 160 128 MET C C 171.4 0.1 1 1339 160 128 MET CA C 56.9 0.1 1 1340 160 128 MET CB C 30.1 0.1 1 1341 160 128 MET CG C 36.4 0.1 1 1342 160 128 MET CE C 25.8 0.1 9 1343 160 128 MET N N 122.3 0.1 1 1344 161 129 PHE H H 7.51 0.01 1 1345 161 129 PHE HA H 5.89 0.01 1 1346 161 129 PHE HB2 H 3.21 0.01 1 1347 161 129 PHE HB3 H 3.21 0.01 1 1348 161 129 PHE C C 174.7 0.1 1 1349 161 129 PHE CA C 54.8 0.1 1 1350 161 129 PHE CB C 42.3 0.1 1 1351 161 129 PHE N N 123.6 0.1 1 1352 161 129 PHE HD1 H 7.15 0.01 1 1353 161 129 PHE HD2 H 7.15 0.01 1 1354 161 129 PHE HE1 H 7.34 0.01 1 1355 161 129 PHE HE2 H 7.34 0.01 1 1356 161 129 PHE HZ H 7.33 0.01 9 1357 162 130 GLY H H 9.35 0.01 1 1358 162 130 GLY HA2 H 4.67 0.01 2 1359 162 130 GLY HA3 H 3.66 0.01 2 1360 162 130 GLY C C 172.8 0.1 1 1361 162 130 GLY CA C 44.2 0.1 1 1362 162 130 GLY N N 109.8 0.1 1 1363 163 131 THR H H 8.08 0.01 1 1364 163 131 THR HA H 5.15 0.01 1 1365 163 131 THR HB H 3.82 0.01 1 1366 163 131 THR HG2 H 1.17 0.01 1 1367 163 131 THR C C 173.1 0.1 1 1368 163 131 THR CA C 62.3 0.1 1 1369 163 131 THR CB C 72.6 0.1 1 1370 163 131 THR CG2 C 22.3 0.1 1 1371 163 131 THR N N 115.5 0.1 1 1372 164 132 ILE H H 9.19 0.01 1 1373 164 132 ILE HA H 4.83 0.01 1 1374 164 132 ILE HB H 1.54 0.01 1 1375 164 132 ILE HG12 H 0.84 0.01 1 1376 164 132 ILE HG13 H 0.84 0.01 1 1377 164 132 ILE HG2 H 0.37 0.01 1 1378 164 132 ILE HD1 H 0.63 0.01 1 1379 164 132 ILE C C 174.2 0.1 1 1380 164 132 ILE CA C 59.9 0.1 1 1381 164 132 ILE CB C 40.6 0.1 1 1382 164 132 ILE CG1 C 28.4 0.1 1 1383 164 132 ILE CG2 C 16.7 0.1 1 1384 164 132 ILE CD1 C 15.4 0.1 1 1385 164 132 ILE N N 126.9 0.1 1 1386 165 133 VAL H H 9.63 0.01 1 1387 165 133 VAL HA H 4.41 0.01 1 1388 165 133 VAL HB H 1.91 0.01 1 1389 165 133 VAL HG1 H 0.90 0.01 2 1390 165 133 VAL HG2 H 0.82 0.01 2 1391 165 133 VAL C C 174.0 0.1 1 1392 165 133 VAL CA C 61.6 0.1 1 1393 165 133 VAL CB C 33.3 0.1 1 1394 165 133 VAL CG1 C 20.9 0.1 2 1395 165 133 VAL CG2 C 20.8 0.1 2 1396 165 133 VAL N N 129.4 0.1 1 1397 166 134 VAL H H 9.08 0.01 1 1398 166 134 VAL HA H 4.73 0.01 1 1399 166 134 VAL HB H 2.23 0.01 1 1400 166 134 VAL HG1 H 0.13 0.01 2 1401 166 134 VAL HG2 H 0.71 0.01 2 1402 166 134 VAL C C 177.2 0.1 1 1403 166 134 VAL CA C 60.4 0.1 1 1404 166 134 VAL CB C 31.3 0.1 1 1405 166 134 VAL CG1 C 22.0 0.1 2 1406 166 134 VAL CG2 C 21.5 0.1 2 1407 166 134 VAL N N 128.2 0.1 1 1408 167 135 LYS H H 8.89 0.01 1 1409 167 135 LYS HA H 4.34 0.01 1 1410 167 135 LYS HB2 H 1.86 0.01 2 1411 167 135 LYS HB3 H 1.64 0.01 2 1412 167 135 LYS HG2 H 1.37 0.01 1 1413 167 135 LYS HG3 H 1.37 0.01 1 1414 167 135 LYS HD2 H 1.56 0.01 1 1415 167 135 LYS HD3 H 1.56 0.01 1 1416 167 135 LYS HE2 H 2.84 0.01 2 1417 167 135 LYS HE3 H 2.80 0.01 2 1418 167 135 LYS C C 175.3 0.1 1 1419 167 135 LYS CA C 55.2 0.1 1 1420 167 135 LYS CB C 33.5 0.1 1 1421 167 135 LYS CG C 24.2 0.1 1 1422 167 135 LYS CD C 28.4 0.1 1 1423 167 135 LYS CE C 41.6 0.1 1 1424 167 135 LYS N N 129.5 0.1 1 1425 168 136 GLU H H 8.40 0.01 1 1426 168 136 GLU HA H 3.93 0.01 1 1427 168 136 GLU HB2 H 1.94 0.01 9 1428 168 136 GLU HB3 H 1.94 0.01 9 1429 168 136 GLU HG2 H 2.54 0.01 9 1430 168 136 GLU HG3 H 2.54 0.01 9 1431 168 136 GLU C C 172.2 0.1 1 1432 168 136 GLU CA C 58.6 0.1 1 1433 168 136 GLU CB C 30.5 0.1 1 1434 168 136 GLU CG C 38.4 0.1 9 1435 168 136 GLU N N 126.9 0.1 1 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details ; The chemical shift values of residues Val12, Ile13, Pro14 and Ala15 correspond to the cis isomer form of Pro14. ; loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'CuA domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 44 12 VAL H H 7.89 0.01 1 2 44 12 VAL HA H 4.11 0.01 1 3 44 12 VAL HB H 2.02 0.01 1 4 44 12 VAL HG1 H 0.93 0.01 1 5 44 12 VAL HG2 H 0.93 0.01 1 6 44 12 VAL C C 174.8 0.1 1 7 44 12 VAL CA C 62.2 0.1 1 8 44 12 VAL CB C 32.5 0.1 1 9 44 12 VAL CG1 C 20.8 0.1 1 10 44 12 VAL CG2 C 20.8 0.1 1 11 44 12 VAL N N 119.7 0.1 1 12 45 13 ILE H H 7.97 0.1 1 13 45 13 ILE HG12 H 1.48 0.01 9 14 45 13 ILE HG13 H 1.12 0.01 9 15 45 13 ILE HG2 H 0.89 0.01 1 16 45 13 ILE HD1 H 0.85 0.01 1 17 45 13 ILE C C 174.8 0.1 1 18 45 13 ILE CA C 57.5 0.1 1 19 45 13 ILE CB C 40.5 0.1 1 20 45 13 ILE CG1 C 26.5 0.1 9 21 45 13 ILE CG2 C 16.9 0.1 1 22 45 13 ILE CD1 C 12.8 0.1 1 23 45 13 ILE N N 123.6 0.1 1 24 46 14 PRO HA H 4.70 0.01 1 25 46 14 PRO HB2 H 2.39 0.01 2 26 46 14 PRO HB3 H 2.12 0.01 2 27 46 14 PRO HG2 H 1.94 0.01 1 28 46 14 PRO HG3 H 1.94 0.01 1 29 46 14 PRO HD2 H 3.59 0.01 2 30 46 14 PRO HD3 H 3.54 0.01 2 31 46 14 PRO C C 175.7 0.1 1 32 46 14 PRO CA C 62.8 0.1 1 33 46 14 PRO CB C 34.2 0.1 1 34 46 14 PRO CG C 24.7 0.1 1 35 46 14 PRO CD C 49.9 0.1 1 36 47 15 ALA H H 8.61 0.01 1 37 47 15 ALA C C 178.4 0.1 1 38 47 15 ALA CA C 52.6 0.1 1 39 47 15 ALA CB C 19.1 0.1 1 40 47 15 ALA N N 124.1 0.1 1 stop_ save_