data_4027 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence Specific 1H, 13C, and 15N assignment of the S. aureus TMP-resistant dihydrofolate reductase mutant DHFR(F98Y) in the ternary complex with TMP and NADPH ; _BMRB_accession_number 4027 _BMRB_flat_file_name bmr4027.str _Entry_type update _Submission_date 1997-03-11 _Accession_date 1997-04-23 _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 Altmann Serge . . 2 Labhardt Alexander M. . 3 Senn Hans . . 4 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 954 "13C chemical shifts" 673 "15N chemical shifts" 165 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-10-10 reformat BMRB 'Format updated to NMR-STAR version 2.1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Altmann, S., Labhardt, A. M., Senn, H., and Wuthrich, K., "Sequence-Specific 1H, 13C, and 15N assignment of the TMP-resistant dihydrofolate reductase mutant DHFR(F98Y) in the ternary complex with TMP and NADPH," J. Biomol. NMR 9, 445-446 (1997). ; _Citation_title ; Sequence-Specific 1H, 13C, and 15N assignment of the TMP-resistant dihydrofolate reductase mutant DHFR(F98Y) in the ternary complex with TMP and NADPH ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 97399849 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Altmann Serge . . 2 Labhardt Alexander M. . 3 Senn Hans . . 4 Wuthrich Kurt . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 9 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 445 _Page_last 446 _Year 1997 _Details . save_ ################################## # Molecular system description # ################################## save_system_DHFR(F98Y) _Saveframe_category molecular_system _Mol_system_name 'S. aureus DHFR(F98Y)-NADPH-TMP ternary complex' _Abbreviation_common DHFR(F98Y) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DHFR(F98Y) $DHFR(F98Y) trimethoprim $TMP NADPH $NDP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DHFR(F98Y) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Dihydrofolate reductase' _Name_variant DHFR(F98Y) _Abbreviation_common DHFR(F98Y) _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 158 _Mol_residue_sequence ; TLSILVAHDLQRVIGFENQL PWHLPNDLKHVKKLSTGHTL VMGRKTFESIGKPLPNRRNV VLTSDTSFNVEGVDVIHSIE DIYQLPGHVFIFGGQTLYEE MIDKVDDMYITVIEGKFRGD TFFPPYTFEDWEVASSVEGK LDEKNTIPHTFLHLIRKK ; loop_ _Residue_seq_code _Residue_label 1 THR 2 LEU 3 SER 4 ILE 5 LEU 6 VAL 7 ALA 8 HIS 9 ASP 10 LEU 11 GLN 12 ARG 13 VAL 14 ILE 15 GLY 16 PHE 17 GLU 18 ASN 19 GLN 20 LEU 21 PRO 22 TRP 23 HIS 24 LEU 25 PRO 26 ASN 27 ASP 28 LEU 29 LYS 30 HIS 31 VAL 32 LYS 33 LYS 34 LEU 35 SER 36 THR 37 GLY 38 HIS 39 THR 40 LEU 41 VAL 42 MET 43 GLY 44 ARG 45 LYS 46 THR 47 PHE 48 GLU 49 SER 50 ILE 51 GLY 52 LYS 53 PRO 54 LEU 55 PRO 56 ASN 57 ARG 58 ARG 59 ASN 60 VAL 61 VAL 62 LEU 63 THR 64 SER 65 ASP 66 THR 67 SER 68 PHE 69 ASN 70 VAL 71 GLU 72 GLY 73 VAL 74 ASP 75 VAL 76 ILE 77 HIS 78 SER 79 ILE 80 GLU 81 ASP 82 ILE 83 TYR 84 GLN 85 LEU 86 PRO 87 GLY 88 HIS 89 VAL 90 PHE 91 ILE 92 PHE 93 GLY 94 GLY 95 GLN 96 THR 97 LEU 98 TYR 99 GLU 100 GLU 101 MET 102 ILE 103 ASP 104 LYS 105 VAL 106 ASP 107 ASP 108 MET 109 TYR 110 ILE 111 THR 112 VAL 113 ILE 114 GLU 115 GLY 116 LYS 117 PHE 118 ARG 119 GLY 120 ASP 121 THR 122 PHE 123 PHE 124 PRO 125 PRO 126 TYR 127 THR 128 PHE 129 GLU 130 ASP 131 TRP 132 GLU 133 VAL 134 ALA 135 SER 136 SER 137 VAL 138 GLU 139 GLY 140 LYS 141 LEU 142 ASP 143 GLU 144 LYS 145 ASN 146 THR 147 ILE 148 PRO 149 HIS 150 THR 151 PHE 152 LEU 153 HIS 154 LEU 155 ILE 156 ARG 157 LYS 158 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-04 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 2W9G "Wild-Type Staphylococcus Aureus Dhfr In Complex With Nadph And Trimethoprim" 100.00 159 99.37 100.00 8.19e-110 PDB 2W9H "Wild-Type Staphylococcus Aureus Dhfr In Complex With Trimethoprim" 100.00 159 99.37 100.00 8.19e-110 PDB 3F0B "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6" 99.37 157 99.36 100.00 6.30e-109 PDB 3F0Q "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3-methoxy-5-(2,6-dimethylphenyl)phenyl" 99.37 157 99.36 100.00 6.30e-109 PDB 3F0S "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3-methoxy-5-(3,5-dimethylphenyl)phenyl" 99.37 157 99.36 100.00 6.30e-109 PDB 3F0U "Staphylococcus Aureus F98y Mutant Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3-methoxy-5-phenylphenyl)b" 99.37 157 100.00 100.00 1.51e-109 PDB 3F0V "Staphylococcus Aureus F98y Mutant Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3-methoxy-5-(2,6-dimethylp" 99.37 157 100.00 100.00 1.51e-109 PDB 3F0X "Staphylococcus Aureus F98y Mutant Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3-methoxy-5-(3,5-dimethylp" 99.37 157 100.00 100.00 1.51e-109 PDB 3FQ0 "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-(3-(2,5-dimethoxyphenyl)prop-1-ynyl)-6-eth" 99.37 157 99.36 100.00 6.30e-109 PDB 3FQC "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6-" 99.37 157 99.36 100.00 6.30e-109 PDB 3FQF "Staphylococcus Aureus F98y Mutant Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3,4,5-trimethoxyphenyl)pen" 99.37 157 100.00 100.00 1.51e-109 PDB 3FQO "Staphylococcus Aureus F98y Mutant Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(2,5-dimethoxyphenyl)prop-1" 99.37 157 100.00 100.00 1.51e-109 PDB 3FQV "Staphylococcus Aureus F98y Mutant Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3-methoxy-4-phenylphenyl)b" 99.37 157 100.00 100.00 1.51e-109 PDB 3FQZ "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6" 99.37 157 99.36 100.00 6.30e-109 PDB 3FRA "Staphylococcus Aureus F98y Dhfr Complexed With Iclaprim" 100.00 158 100.00 100.00 3.02e-110 PDB 3FRB "S. Aureus F98y Dhfr Complexed With Tmp" 100.00 158 100.00 100.00 3.02e-110 PDB 3FRD "S. Aureus Dhfr Complexed With Nadph And Folate" 100.00 158 99.37 100.00 1.46e-109 PDB 3FRE "S. Aureus Dhfr Complexed With Nadph And Tmp" 100.00 158 99.37 100.00 1.46e-109 PDB 3FRF "S. Aureus Dhfr Complexed With Nadph And Iclaprim" 100.00 158 99.37 100.00 1.46e-109 PDB 3FY8 "Crystal Structure Of Staph. Aureus Dhfr Complexed With Nadph And Ar- 101" 100.00 158 100.00 100.00 3.02e-110 PDB 3FY9 "Staph. Aureus Dhfr F98y Complexed With Ar-102" 100.00 158 100.00 100.00 3.02e-110 PDB 3FYV "Staph. Aureus Dhfr Complexed With Nadph And Ar-102" 100.00 158 99.37 100.00 1.46e-109 PDB 3FYW "Staph. Aureus Dhfr Complexed With Nadph And Ar-101" 100.00 158 99.37 100.00 1.46e-109 PDB 3I8A "Staphylococcus Aureus H30n, F98y Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-(3-(2,5-dimethoxyphenyl)prop-1-" 99.37 157 99.36 100.00 1.23e-108 PDB 3LG4 "Staphylococcus Aureus V31y, F92i Mutant Dihydrofolate Reductase Complexed With Nadph And 5-[(3s)-3-(5-methoxy-2',6'-dimethylbip" 99.37 168 98.09 98.73 7.17e-107 PDB 3M08 "Wild Type Dihydrofolate Reductase From Staphylococcus Aureus With Inhibitor Rab1" 99.37 161 99.36 100.00 7.46e-109 PDB 3M09 "F98y Tmp-Resistant Dihydrofolate Reductase From Staphylococcus Aureus With Inhibitor Rab1" 99.37 161 100.00 100.00 1.50e-109 PDB 3SGY "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 6-ethyl-5-[(3s)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-" 99.37 167 99.36 100.00 1.48e-108 PDB 3SH2 "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)pyrimid" 99.37 167 99.36 100.00 1.48e-108 PDB 3SQY "S. Aureus Dihydrofolate Reductase Complexed With Novel 7-Aryl-2,4- Diaminoquinazolines" 100.00 167 99.37 100.00 2.36e-109 PDB 3SR5 "S. Aureus Dihydrofolate Reductase Complexed With Novel 7-Aryl-2,4- Diaminoquinazolines" 100.00 166 99.37 100.00 2.75e-109 PDB 3SRQ "S. Aureus Dihydrofolate Reductase Complexed With Novel 7-Aryl-2,4- Diaminoquinazolines" 100.00 167 99.37 100.00 2.36e-109 PDB 3SRR "S. Aureus Dihydrofolate Reductase Complexed With Novel 7-Aryl-2,4- Diaminoquinazolines" 100.00 167 99.37 100.00 2.36e-109 PDB 3SRS "S. Aureus Dihydrofolate Reductase Complexed With Novel 7-Aryl-2,4- Diaminoquinazolines" 100.00 167 99.37 100.00 2.36e-109 PDB 3SRU "S. Aureus Dihydrofolate Reductase Complexed With Novel 7-Aryl-2,4- Diaminoquinazolines" 100.00 167 99.37 100.00 2.36e-109 PDB 3SRW "S. Aureus Dihydrofolate Reductase Complexed With Novel 7-Aryl-2,4- Diaminoquinazolines" 100.00 167 99.37 100.00 2.36e-109 PDB 4FGG "S. Aureus Dihydrofolate Reductase Co-crystallized With Propyl-dap Isobutenyl-dihydrophthalazine Inhibitor" 100.00 163 99.37 100.00 1.09e-109 PDB 4FGH "S. Aureus Dihydrofolate Reductase Co-crystallized With Ethyl-dap Isobutenyl-dihydrophthalazine Inhibitor" 100.00 163 99.37 100.00 1.09e-109 PDB 4LAE "Structure-based Design Of New Dihydrofolate Reductase Antibacterial Agents: 7-(benzimidazol-1-yl)-2,4-diaminoquinazolines" 100.00 167 99.37 100.00 2.36e-109 PDB 4LAG "Structure-based Design Of New Dihydrofolate Reductase Antibacterial Agents: 7-(benzimidazol-1-yl)-2,4-diaminoquinazolines" 100.00 167 99.37 100.00 2.36e-109 PDB 4LAH "Structure-based Design Of New Dihydrofolate Reductase Antibacterial Agents: 7-(benzimidazol-1-yl)-2,4-diaminoquinazolines" 100.00 167 99.37 100.00 2.36e-109 PDB 4LEK "Structure-based Design Of New Dihydrofolate Reductase Antibacterial Agents: 7-(benzimidazol-1-yl)-2,4-diaminoquinazolines" 100.00 167 99.37 100.00 2.36e-109 PDB 4Q67 "Staphylococcus Aureus F98y Mutant Dihydrofolate Reductase Complexed With Nadph" 99.37 160 100.00 100.00 9.66e-110 PDB 4Q6A "Staphylococcus Aureus V31l, F98y Mutant Dihydrofolate Reductase Complexed With Nadph" 99.37 160 99.36 100.00 3.25e-109 PDB 4TU5 "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 6-ethyl-5-[(3s)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-" 99.37 157 99.36 100.00 6.30e-109 PDB 4XEC "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 6-ethyl-5-[(3r)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-" 99.37 157 99.36 100.00 6.30e-109 DBJ BAB42519 "dihydrofolate reductase [Staphylococcus aureus subsp. aureus N315]" 100.00 159 99.37 100.00 8.19e-110 DBJ BAB57588 "dihydrofolate reductase [Staphylococcus aureus subsp. aureus Mu50]" 100.00 159 99.37 100.00 8.19e-110 DBJ BAB95181 "dihydrofolate reductase [Staphylococcus aureus subsp. aureus MW2]" 100.00 159 98.10 98.73 8.33e-108 DBJ BAF67609 "dihydrofolate reductase [Staphylococcus aureus subsp. aureus str. Newman]" 100.00 159 99.37 100.00 8.19e-110 DBJ BAF78297 "dihydrofolate reductase [Staphylococcus aureus subsp. aureus Mu3]" 100.00 159 99.37 100.00 8.19e-110 EMBL CAA78910 "dihydrofolate reductase [Staphylococcus aureus]" 100.00 159 99.37 100.00 8.19e-110 EMBL CAG40436 "dihydrofolate reductase type I [Staphylococcus aureus subsp. aureus MRSA252]" 100.00 159 99.37 100.00 8.19e-110 EMBL CAG43145 "dihydrofolate reductase type I [Staphylococcus aureus subsp. aureus MSSA476]" 100.00 159 98.10 98.73 8.33e-108 EMBL CAI80970 "trimethoprim-sensitive dihydrofolate reductase [Staphylococcus aureus RF122]" 100.00 159 99.37 100.00 8.19e-110 EMBL CAQ49851 "dihydrofolate reductase [Staphylococcus aureus subsp. aureus ST398]" 100.00 159 98.73 99.37 9.06e-109 GB AAW36662 "dihydrofolate reductase [Staphylococcus aureus subsp. aureus COL]" 100.00 159 99.37 100.00 8.19e-110 GB ABD22190 "dihydrofolate reductase [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 100.00 159 99.37 100.00 8.19e-110 GB ABD30526 "dihydrofolate reductase [Staphylococcus aureus subsp. aureus NCTC 8325]" 100.00 159 99.37 100.00 8.19e-110 GB ABQ49280 "dihydrofolate reductase [Staphylococcus aureus subsp. aureus JH9]" 100.00 159 99.37 100.00 8.19e-110 GB ABR52364 "Dihydrofolate reductase [Staphylococcus aureus subsp. aureus JH1]" 100.00 159 99.37 100.00 8.19e-110 REF WP_000175739 "dihydrofolate reductase [Staphylococcus aureus]" 100.00 159 98.73 100.00 3.21e-109 REF WP_000175740 "dihydrofolate reductase [Staphylococcus aureus]" 100.00 159 98.10 99.37 9.79e-109 REF WP_000175741 "dihydrofolate reductase [Staphylococcus aureus]" 100.00 159 98.73 99.37 9.06e-109 REF WP_000175742 "dihydrofolate reductase [Staphylococcus aureus]" 100.00 159 98.73 99.37 2.01e-109 REF WP_000175743 "dihydrofolate reductase [Staphylococcus aureus]" 100.00 159 98.10 98.73 1.31e-108 SP P0A016 "RecName: Full=Dihydrofolate reductase; Short=DHFR" 100.00 159 99.37 100.00 8.19e-110 SP P0A017 "RecName: Full=Dihydrofolate reductase; Short=DHFR" 100.00 159 99.37 100.00 8.19e-110 SP P99079 "RecName: Full=Dihydrofolate reductase; Short=DHFR" 100.00 159 99.37 100.00 8.19e-110 SP Q5HFZ7 "RecName: Full=Dihydrofolate reductase; Short=DHFR" 100.00 159 99.37 100.00 8.19e-110 SP Q6G9D5 "RecName: Full=Dihydrofolate reductase; Short=DHFR" 100.00 159 98.10 98.73 8.33e-108 stop_ save_ ############# # Ligands # ############# save_TMP _Saveframe_category ligand _Mol_type non-polymer _Name_common "TMP (THYMIDINE-5'-PHOSPHATE)" _BMRB_code . _PDB_code TMP _Molecular_mass 322.208 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 14:06:10 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? C1' C1' C . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C5 C5 C . 0 . ? C5M C5M C . 0 . ? C6 C6 C . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2'1 H2'1 H . 0 . ? H2'2 H2'2 H . 0 . ? H1' H1' H . 0 . ? HN3 HN3 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H53 H53 H . 0 . ? H6 H6 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 P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING P O5' ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' C1' ? ? SING C2' H2'1 ? ? SING C2' H2'2 ? ? SING C1' N1 ? ? SING C1' H1' ? ? SING N1 C2 ? ? SING N1 C6 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? DOUB C4 O4 ? ? SING C4 C5 ? ? SING C5 C5M ? ? DOUB C5 C6 ? ? SING C5M H51 ? ? SING C5M H52 ? ? SING C5M H53 ? ? SING C6 H6 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_NDP _Saveframe_category ligand _Mol_type non-polymer _Name_common "NDP (NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE)" _BMRB_code . _PDB_code NDP _Molecular_mass 745.421 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 14:13:18 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5B O5B O . 0 . ? C5B C5B C . 0 . ? C4B C4B C . 0 . ? O4B O4B O . 0 . ? C3B C3B C . 0 . ? O3B O3B O . 0 . ? C2B C2B C . 0 . ? O2B O2B O . 0 . ? C1B C1B C . 0 . ? N9A N9A N . 0 . ? C8A C8A C . 0 . ? N7A N7A N . 0 . ? C5A C5A C . 0 . ? C6A C6A C . 0 . ? N6A N6A N . 0 . ? N1A N1A N . 0 . ? C2A C2A C . 0 . ? N3A N3A N . 0 . ? C4A C4A C . 0 . ? O3 O3 O . 0 . ? PN PN P . 0 . ? O1N O1N O . 0 . ? O2N O2N O . 0 . ? O5D O5D O . 0 . ? C5D C5D C . 0 . ? C4D C4D C . 0 . ? O4D O4D O . 0 . ? C3D C3D C . 0 . ? O3D O3D O . 0 . ? C2D C2D C . 0 . ? O2D O2D O . 0 . ? C1D C1D C . 0 . ? N1N N1N N . 0 . ? C2N C2N C . 0 . ? C3N C3N C . 0 . ? C7N C7N C . 0 . ? O7N O7N O . 0 . ? N7N N7N N . 0 . ? C4N C4N C . 0 . ? C5N C5N C . 0 . ? C6N C6N C . 0 . ? P2B P2B P . 0 . ? O1X O1X O . 0 . ? O2X O2X O . 0 . ? O3X O3X O . 0 . ? HOA2 HOA2 H . 0 . ? H51A H51A H . 0 . ? H52A H52A H . 0 . ? H4B H4B H . 0 . ? H3B H3B H . 0 . ? HO3A HO3A H . 0 . ? H2B H2B H . 0 . ? H1B H1B H . 0 . ? H8A H8A H . 0 . ? H61A H61A H . 0 . ? H62A H62A H . 0 . ? H2A H2A H . 0 . ? H21N H21N H . 0 . ? H51N H51N H . 0 . ? H52N H52N H . 0 . ? H4D H4D H . 0 . ? H3D H3D H . 0 . ? HO3N HO3N H . 0 . ? H2D H2D H . 0 . ? HO2N HO2N H . 0 . ? H1D H1D H . 0 . ? H2N H2N H . 0 . ? H71N H71N H . 0 . ? H72N H72N H . 0 . ? H41N H41N H . 0 . ? H42N H42N H . 0 . ? H5N H5N H . 0 . ? H6N H6N H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 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 PA O1A ? ? SING PA O2A ? ? SING PA O5B ? ? SING PA O3 ? ? SING O2A HOA2 ? ? SING O5B C5B ? ? SING C5B C4B ? ? SING C5B H51A ? ? SING C5B H52A ? ? SING C4B O4B ? ? SING C4B C3B ? ? SING C4B H4B ? ? SING O4B C1B ? ? SING C3B O3B ? ? SING C3B C2B ? ? SING C3B H3B ? ? SING O3B HO3A ? ? SING C2B O2B ? ? SING C2B C1B ? ? SING C2B H2B ? ? SING O2B P2B ? ? SING C1B N9A ? ? SING C1B H1B ? ? SING N9A C8A ? ? SING N9A C4A ? ? DOUB C8A N7A ? ? SING C8A H8A ? ? SING N7A C5A ? ? SING C5A C6A ? ? DOUB C5A C4A ? ? SING C6A N6A ? ? DOUB C6A N1A ? ? SING N6A H61A ? ? SING N6A H62A ? ? SING N1A C2A ? ? DOUB C2A N3A ? ? SING C2A H2A ? ? SING N3A C4A ? ? SING O3 PN ? ? DOUB PN O1N ? ? SING PN O2N ? ? SING PN O5D ? ? SING O2N H21N ? ? SING O5D C5D ? ? SING C5D C4D ? ? SING C5D H51N ? ? SING C5D H52N ? ? SING C4D O4D ? ? SING C4D C3D ? ? SING C4D H4D ? ? SING O4D C1D ? ? SING C3D O3D ? ? SING C3D C2D ? ? SING C3D H3D ? ? SING O3D HO3N ? ? SING C2D O2D ? ? SING C2D C1D ? ? SING C2D H2D ? ? SING O2D HO2N ? ? SING C1D N1N ? ? SING C1D H1D ? ? SING N1N C2N ? ? SING N1N C6N ? ? DOUB C2N C3N ? ? SING C2N H2N ? ? SING C3N C7N ? ? SING C3N C4N ? ? DOUB C7N O7N ? ? SING C7N N7N ? ? SING N7N H71N ? ? SING N7N H72N ? ? SING C4N C5N ? ? SING C4N H41N ? ? SING C4N H42N ? ? DOUB C5N C6N ? ? SING C5N H5N ? ? SING C6N H6N ? ? DOUB P2B O1X ? ? SING P2B O2X ? ? SING P2B O3X ? ? SING O2X HOP2 ? ? SING O3X HOP3 ? ? 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 $DHFR(F98Y) 'S. aureus' 1280 Bacteria . Staphylococcus aureus 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 _Details $DHFR(F98Y) 'recombinant technology' 'E. coli' Escherichia coli M15 plasmid pREP ; For the protein preparation, Eschererichia coli M15(pREP), transformed with the DHFR(F98Y) expression plasmid, was grown at 37 degrees C. ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DHFR(F98Y) 2.0 mM . D2O 10 % . H2O 90 % . NaCL 68.5 mM . KCL 1.35 mM . KH2PO4 0.75 mM . Na2HPO4 4.0 mM . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DHFR(F98Y) 1.0 mM [U-15N] D2O 10 % . H2O 90 % . NaCL 68.5 mM . KCL 1.35 mM . KH2PO4 0.75 mM . Na2HPO4 4.0 mM . stop_ save_ save_sample_three _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DHFR(F98Y) 1.3 mM '[U-13C; U-15N]' D2O 10 % . H2O 90 % . NaCL 68.5 mM . KCL 1.35 mM . KH2PO4 0.75 mM . Na2HPO4 4.0 mM . stop_ save_ save_sample_four _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DHFR(F98Y) 1.3 mM '[U-13C; U-15N]' D2O 100 % . NaCL 68.5 mM . KCL 1.35 mM . KH2PO4 0.75 mM . Na2HPO4 4.0 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_conditions_DHFR(F98Y) _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.3 . na temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_DHFR(F98Y) _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_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm . . indirect . . . $entry_citation $entry_citation DSS H 1 'methyl protons' ppm . internal direct . . . $entry_citation $entry_citation DSS N 15 'methyl protons' ppm . . indirect . . . $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_DHFR(F98Y) _Saveframe_category assigned_chemical_shifts _Details ; a. The assignment of the polypeptide backbone was based on 3D HNCO, CBCA(CO)NH, and 3D CBCANH experiments (Bax and Grzesiek, Acc. Chem. Res. vol. 26, pp. 131-138, (1993). Out of 149 expected signals, 148 were observed by HNCO, and these 15N/1H chemical shift pairs were transferred to the 3D CBCA(CO)NH and 3D CBCANH spectra. b. - Extent of assignments; All 1H,15N,and 13C polypeptide backbone resonances were assigned except 1Thr NH2 and 56Asn HN. - Among the nonaromatic side-chain protons only delta CH2 of 45Lys and gamma-CH2 of 101Met remained unassigned, but for part of the methylene and isopropyl groups only a single line was observed and the question of degeneracy was not further investigated. - The assignment of the aromatic protons is complete, except for those of the 8 imidazole rings of His were not assigned, and the assignments of 5 of the 10 Phe rings were incomplete. - Among the labile side-chain protons, those of all four Gln and all six Asn,H of the two Trp, two imidazole NH out of the six His, and five out of the six H of Arg were assigned. ; loop_ _Sample_label $sample_one $sample_two $sample_three $sample_four stop_ _Sample_conditions_label $sample_conditions_DHFR(F98Y) _Chem_shift_reference_set_label $chemical_shift_reference_DHFR(F98Y) _Mol_system_component_name DHFR(F98Y) _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 THR HA H 3.54 . 1 2 . 1 THR HB H 2.85 . 1 3 . 1 THR HG2 H 0.98 . 1 4 . 1 THR C C 180.6 . 1 5 . 1 THR CA C 62.6 . 1 6 . 1 THR CB C 69.8 . 1 7 . 1 THR CG2 C 21.7 . 1 8 . 2 LEU H H 9.49 . 1 9 . 2 LEU HA H 5.34 . 1 10 . 2 LEU HB2 H 1.69 . 1 11 . 2 LEU HB3 H 1.69 . 1 12 . 2 LEU HG H 1.67 . 1 13 . 2 LEU HD1 H 0.86 . 1 14 . 2 LEU HD2 H 0.86 . 1 15 . 2 LEU C C 175.7 . 1 16 . 2 LEU CA C 53.9 . 1 17 . 2 LEU CB C 45.2 . 1 18 . 2 LEU CG C 27.7 . 1 19 . 2 LEU CD1 C 25.5 . 2 20 . 2 LEU CD2 C 24.8 . 2 21 . 2 LEU N N 130.6 . 1 22 . 3 SER H H 9.13 . 1 23 . 3 SER HA H 5.99 . 1 24 . 3 SER HB2 H 4.05 . 2 25 . 3 SER HB3 H 3.32 . 2 26 . 3 SER C C 175.8 . 1 27 . 3 SER CA C 56.9 . 1 28 . 3 SER CB C 66.6 . 1 29 . 3 SER N N 120.6 . 1 30 . 4 ILE H H 8.84 . 1 31 . 4 ILE HA H 4.83 . 1 32 . 4 ILE HB H 1.74 . 1 33 . 4 ILE HG12 H 2.20 . 2 34 . 4 ILE HG13 H 1.56 . 2 35 . 4 ILE HG2 H 0.99 . 1 36 . 4 ILE HD1 H 1.14 . 1 37 . 4 ILE C C 174.2 . 1 38 . 4 ILE CA C 62.7 . 1 39 . 4 ILE CB C 41.7 . 1 40 . 4 ILE CG1 C 33.1 . 1 41 . 4 ILE CG2 C 18.0 . 1 42 . 4 ILE CD1 C 14.2 . 1 43 . 4 ILE N N 125.1 . 1 44 . 5 LEU H H 8.57 . 1 45 . 5 LEU HA H 5.74 . 1 46 . 5 LEU HB2 H 2.01 . 1 47 . 5 LEU HB3 H 2.01 . 1 48 . 5 LEU HG H 2.05 . 1 49 . 5 LEU HD1 H 0.86 . 2 50 . 5 LEU HD2 H 0.78 . 2 51 . 5 LEU C C 176.0 . 1 52 . 5 LEU CA C 54.5 . 1 53 . 5 LEU CB C 45.8 . 1 54 . 5 LEU CG C 26.9 . 1 55 . 5 LEU CD1 C 25.9 . 2 56 . 5 LEU CD2 C 25.6 . 2 57 . 5 LEU N N 129.9 . 1 58 . 6 VAL H H 9.03 . 1 59 . 6 VAL HA H 4.81 . 1 60 . 6 VAL HB H 1.34 . 1 61 . 6 VAL HG1 H 0.63 . 2 62 . 6 VAL HG2 H -0.23 . 2 63 . 6 VAL C C 181.6 . 1 64 . 6 VAL CA C 61.6 . 1 65 . 6 VAL CB C 34.6 . 1 66 . 6 VAL CG1 C 19.5 . 1 67 . 6 VAL CG2 C 19.5 . 1 68 . 6 VAL N N 129.2 . 1 69 . 7 ALA H H 10.21 . 1 70 . 7 ALA HA H 5.42 . 1 71 . 7 ALA HB H 1.44 . 1 72 . 7 ALA C C 176.0 . 1 73 . 7 ALA CA C 50.3 . 1 74 . 7 ALA CB C 20.2 . 1 75 . 7 ALA N N 131.7 . 1 76 . 8 HIS H H 8.71 . 1 77 . 8 HIS HA H 5.97 . 1 78 . 8 HIS HB2 H 2.88 . 2 79 . 8 HIS HB3 H 2.58 . 2 80 . 8 HIS C C 173.8 . 1 81 . 8 HIS CA C 53.0 . 1 82 . 8 HIS CB C 33.9 . 1 83 . 8 HIS N N 115.8 . 1 84 . 9 ASP H H 8.47 . 1 85 . 9 ASP HA H 5.79 . 1 86 . 9 ASP HB2 H 3.84 . 2 87 . 9 ASP HB3 H 2.73 . 2 88 . 9 ASP C C 181.8 . 1 89 . 9 ASP CA C 52.9 . 1 90 . 9 ASP CB C 41.5 . 1 91 . 9 ASP N N 122.4 . 1 92 . 10 LEU H H 8.16 . 1 93 . 10 LEU HA H 4.32 . 1 94 . 10 LEU HB2 H 1.62 . 1 95 . 10 LEU HB3 H 1.62 . 1 96 . 10 LEU HG H 2.13 . 1 97 . 10 LEU HD1 H 0.84 . 2 98 . 10 LEU HD2 H 0.75 . 2 99 . 10 LEU C C 178.8 . 1 100 . 10 LEU CA C 57.7 . 1 101 . 10 LEU CB C 42.0 . 1 102 . 10 LEU CG C 27.0 . 1 103 . 10 LEU CD1 C 21.7 . 2 104 . 10 LEU CD2 C 25.3 . 2 105 . 10 LEU N N 115.3 . 1 106 . 11 GLN H H 9.48 . 1 107 . 11 GLN HA H 4.71 . 1 108 . 11 GLN HB2 H 2.53 . 2 109 . 11 GLN HB3 H 2.36 . 2 110 . 11 GLN HG2 H 2.51 . 1 111 . 11 GLN HG3 H 2.51 . 1 112 . 11 GLN HE21 H 8.27 . 2 113 . 11 GLN HE22 H 7.09 . 2 114 . 11 GLN C C 174.5 . 1 115 . 11 GLN CA C 54.4 . 1 116 . 11 GLN CB C 30.1 . 1 117 . 11 GLN CG C 34.7 . 1 118 . 11 GLN N N 118.9 . 1 119 . 11 GLN NE2 N 113.4 . 1 120 . 12 ARG H H 8.14 . 1 121 . 12 ARG HA H 3.34 . 1 122 . 12 ARG HB2 H 2.52 . 1 123 . 12 ARG HB3 H 2.52 . 1 124 . 12 ARG HG2 H 1.51 . 2 125 . 12 ARG HG3 H 0.44 . 2 126 . 12 ARG HD2 H 3.20 . 2 127 . 12 ARG HD3 H 3.11 . 2 128 . 12 ARG HE H 5.88 . 1 129 . 12 ARG C C 175.0 . 1 130 . 12 ARG CA C 59.4 . 1 131 . 12 ARG CB C 27.0 . 1 132 . 12 ARG CG C 29.9 . 1 133 . 12 ARG CD C 42.9 . 1 134 . 12 ARG N N 109.1 . 1 135 . 12 ARG NE N 83.6 . 1 136 . 13 VAL H H 9.41 . 1 137 . 13 VAL HA H 3.81 . 1 138 . 13 VAL HB H 2.61 . 1 139 . 13 VAL HG1 H 1.18 . 2 140 . 13 VAL HG2 H 0.92 . 2 141 . 13 VAL C C 177.9 . 1 142 . 13 VAL CA C 65.5 . 1 143 . 13 VAL CB C 31.9 . 1 144 . 13 VAL CG1 C 24.7 . 2 145 . 13 VAL CG2 C 23.6 . 2 146 . 13 VAL N N 123.2 . 1 147 . 14 ILE H H 8.42 . 1 148 . 14 ILE HA H 5.18 . 1 149 . 14 ILE HB H 2.44 . 1 150 . 14 ILE HG12 H 1.14 . 1 151 . 14 ILE HG13 H 1.14 . 1 152 . 14 ILE HG2 H 1.22 . 1 153 . 14 ILE HD1 H 1.14 . 1 154 . 14 ILE C C 175.4 . 1 155 . 14 ILE CA C 60.8 . 1 156 . 14 ILE CB C 40.6 . 1 157 . 14 ILE CG2 C 18.9 . 1 158 . 14 ILE CD1 C 14.7 . 1 159 . 14 ILE N N 113.7 . 1 160 . 15 GLY H H 7.05 . 1 161 . 15 GLY HA2 H 4.59 . 2 162 . 15 GLY HA3 H 4.14 . 2 163 . 15 GLY C C 172.0 . 1 164 . 15 GLY CA C 45.3 . 1 165 . 15 GLY N N 106.8 . 1 166 . 16 PHE H H 8.64 . 1 167 . 16 PHE HA H 4.71 . 1 168 . 16 PHE HB2 H 3.37 . 2 169 . 16 PHE HB3 H 2.57 . 2 170 . 16 PHE HD1 H 6.98 . 1 171 . 16 PHE HD2 H 6.98 . 1 172 . 16 PHE HE1 H 7.25 . 1 173 . 16 PHE HE2 H 7.25 . 1 174 . 16 PHE C C 174.5 . 1 175 . 16 PHE CA C 58.3 . 1 176 . 16 PHE CB C 41.7 . 1 177 . 16 PHE N N 119.0 . 1 178 . 17 GLU H H 9.92 . 1 179 . 17 GLU HA H 3.40 . 1 180 . 17 GLU HB2 H 1.71 . 2 181 . 17 GLU HB3 H 1.34 . 2 182 . 17 GLU HG2 H 1.36 . 2 183 . 17 GLU HG3 H 0.66 . 2 184 . 17 GLU C C 175.7 . 1 185 . 17 GLU CA C 57.5 . 1 186 . 17 GLU CB C 26.5 . 1 187 . 17 GLU CG C 36.1 . 1 188 . 17 GLU N N 129.6 . 1 189 . 18 ASN H H 9.31 . 1 190 . 18 ASN HA H 4.10 . 1 191 . 18 ASN HB2 H 3.14 . 2 192 . 18 ASN HB3 H 2.55 . 2 193 . 18 ASN HD21 H 7.49 . 2 194 . 18 ASN HD22 H 6.68 . 2 195 . 18 ASN C C 173.9 . 1 196 . 18 ASN CA C 54.8 . 1 197 . 18 ASN CB C 39.1 . 1 198 . 18 ASN N N 112.1 . 1 199 . 18 ASN ND2 N 110.5 . 1 200 . 19 GLN H H 7.66 . 1 201 . 19 GLN HA H 4.51 . 1 202 . 19 GLN HB2 H 2.18 . 2 203 . 19 GLN HB3 H 1.87 . 2 204 . 19 GLN HG2 H 2.32 . 1 205 . 19 GLN HG3 H 2.32 . 1 206 . 19 GLN HE21 H 7.46 . 2 207 . 19 GLN HE22 H 6.96 . 2 208 . 19 GLN C C 175.7 . 1 209 . 19 GLN CA C 53.9 . 1 210 . 19 GLN CB C 33.4 . 1 211 . 19 GLN CG C 33.9 . 1 212 . 19 GLN N N 116.0 . 1 213 . 19 GLN NE2 N 112.0 . 1 214 . 20 LEU H H 8.78 . 1 215 . 20 LEU HA H 4.36 . 1 216 . 20 LEU HB2 H 1.49 . 2 217 . 20 LEU HB3 H 0.14 . 2 218 . 20 LEU HG H 0.71 . 1 219 . 20 LEU HD1 H 0.49 . 1 220 . 20 LEU HD2 H 0.49 . 1 221 . 20 LEU CA C 52.6 . 1 222 . 20 LEU CB C 41.2 . 1 223 . 20 LEU CG C 24.2 . 1 224 . 20 LEU CD1 C 26.6 . 1 225 . 20 LEU CD2 C 26.6 . 1 226 . 20 LEU N N 120.6 . 1 227 . 21 PRO HA H 4.30 . 1 228 . 21 PRO HB2 H 2.35 . 2 229 . 21 PRO HB3 H 1.47 . 2 230 . 21 PRO HG2 H 1.23 . 2 231 . 21 PRO HG3 H 1.10 . 2 232 . 21 PRO HD2 H 3.24 . 2 233 . 21 PRO HD3 H 0.39 . 2 234 . 21 PRO C C 173.6 . 1 235 . 21 PRO CA C 62.2 . 1 236 . 21 PRO CB C 30.8 . 1 237 . 21 PRO CG C 28.2 . 1 238 . 21 PRO CD C 48.8 . 1 239 . 22 TRP H H 5.49 . 1 240 . 22 TRP HA H 4.62 . 1 241 . 22 TRP HB2 H 2.50 . 2 242 . 22 TRP HB3 H 2.31 . 2 243 . 22 TRP HD1 H 6.50 . 1 244 . 22 TRP HE1 H 10.4 . 1 245 . 22 TRP HE3 H 7.19 . 1 246 . 22 TRP HZ2 H 7.10 . 1 247 . 22 TRP HZ3 H 7.62 . 1 248 . 22 TRP HH2 H 7.51 . 1 249 . 22 TRP C C 173.9 . 1 250 . 22 TRP CA C 54.3 . 1 251 . 22 TRP CB C 30.4 . 1 252 . 22 TRP CD1 C 126.1 . 1 253 . 22 TRP CZ2 C 114.6 . 1 254 . 22 TRP CH2 C 124.3 . 1 255 . 22 TRP N N 109.6 . 1 256 . 22 TRP NE1 N 128.4 . 1 257 . 23 HIS H H 8.69 . 1 258 . 23 HIS HA H 4.91 . 1 259 . 23 HIS HB2 H 2.00 . 2 260 . 23 HIS HB3 H 1.85 . 2 261 . 23 HIS C C 173.4 . 1 262 . 23 HIS CA C 55.5 . 1 263 . 23 HIS CB C 31.6 . 1 264 . 23 HIS N N 119.8 . 1 265 . 24 LEU H H 8.83 . 1 266 . 24 LEU HA H 4.70 . 1 267 . 24 LEU HB2 H 1.89 . 2 268 . 24 LEU HB3 H 0.87 . 2 269 . 24 LEU HG H 0.95 . 1 270 . 24 LEU HD1 H 0.60 . 2 271 . 24 LEU HD2 H -0.04 . 2 272 . 24 LEU CA C 51.4 . 1 273 . 24 LEU CB C 43.9 . 1 274 . 24 LEU CG C 27.7 . 1 275 . 24 LEU CD1 C 23.6 . 2 276 . 24 LEU CD2 C 25.3 . 2 277 . 24 LEU N N 126.2 . 1 278 . 25 PRO HA H 4.02 . 1 279 . 25 PRO HB2 H 2.36 . 2 280 . 25 PRO HB3 H 2.03 . 2 281 . 25 PRO HG2 H 1.97 . 2 282 . 25 PRO HG3 H 1.76 . 2 283 . 25 PRO HD2 H 3.54 . 2 284 . 25 PRO HD3 H 2.70 . 2 285 . 25 PRO C C 179.6 . 1 286 . 25 PRO CA C 66.0 . 1 287 . 25 PRO CB C 31.9 . 1 288 . 25 PRO CG C 27.8 . 1 289 . 25 PRO CD C 50.2 . 1 290 . 26 ASN H H 9.95 . 1 291 . 26 ASN HA H 4.48 . 1 292 . 26 ASN HB2 H 2.83 . 2 293 . 26 ASN HB3 H 2.58 . 2 294 . 26 ASN HD21 H 9.19 . 2 295 . 26 ASN HD22 H 7.29 . 2 296 . 26 ASN C C 179.7 . 1 297 . 26 ASN CA C 55.8 . 1 298 . 26 ASN CB C 37.6 . 1 299 . 26 ASN N N 116.5 . 1 300 . 26 ASN ND2 N 113.1 . 1 301 . 27 ASP H H 7.72 . 1 302 . 27 ASP HA H 4.65 . 1 303 . 27 ASP HB2 H 2.87 . 2 304 . 27 ASP HB3 H 2.35 . 2 305 . 27 ASP C C 176.4 . 1 306 . 27 ASP CA C 58.0 . 1 307 . 27 ASP CB C 43.4 . 1 308 . 27 ASP N N 119.1 . 1 309 . 28 LEU H H 7.02 . 1 310 . 28 LEU HA H 3.95 . 1 311 . 28 LEU HB2 H 2.10 . 2 312 . 28 LEU HB3 H 1.46 . 2 313 . 28 LEU HG H 1.74 . 1 314 . 28 LEU HD1 H 0.98 . 2 315 . 28 LEU HD2 H 0.63 . 2 316 . 28 LEU C C 179.8 . 1 317 . 28 LEU CA C 57.6 . 1 318 . 28 LEU CB C 39.4 . 1 319 . 28 LEU CG C 27.0 . 1 320 . 28 LEU CD1 C 25.3 . 2 321 . 28 LEU CD2 C 20.9 . 2 322 . 28 LEU N N 117.1 . 1 323 . 29 LYS H H 8.32 . 1 324 . 29 LYS HA H 3.91 . 1 325 . 29 LYS HB2 H 1.86 . 1 326 . 29 LYS HB3 H 1.86 . 1 327 . 29 LYS HG2 H 1.55 . 2 328 . 29 LYS HG3 H 1.41 . 2 329 . 29 LYS HD2 H 1.71 . 1 330 . 29 LYS HD3 H 1.71 . 1 331 . 29 LYS HE2 H 2.95 . 1 332 . 29 LYS HE3 H 2.95 . 1 333 . 29 LYS C C 178.7 . 1 334 . 29 LYS CA C 59.8 . 1 335 . 29 LYS CB C 32.8 . 1 336 . 29 LYS CG C 25.3 . 1 337 . 29 LYS CD C 29.7 . 1 338 . 29 LYS CE C 42.0 . 1 339 . 29 LYS N N 119.4 . 1 340 . 30 HIS H H 7.59 . 1 341 . 30 HIS HA H 4.22 . 1 342 . 30 HIS HB2 H 3.41 . 2 343 . 30 HIS HB3 H 2.71 . 2 344 . 30 HIS C C 177.3 . 1 345 . 30 HIS CA C 59.5 . 1 346 . 30 HIS CB C 31.4 . 1 347 . 30 HIS N N 122.0 . 1 348 . 31 VAL H H 8.03 . 1 349 . 31 VAL HA H 3.30 . 1 350 . 31 VAL HB H 2.15 . 1 351 . 31 VAL HG1 H 0.86 . 1 352 . 31 VAL HG2 H 0.86 . 1 353 . 31 VAL C C 179.3 . 1 354 . 31 VAL CA C 65.5 . 1 355 . 31 VAL CB C 31.4 . 1 356 . 31 VAL CG1 C 22.8 . 1 357 . 31 VAL CG2 C 21.1 . 1 358 . 31 VAL N N 113.5 . 1 359 . 32 LYS H H 7.94 . 1 360 . 32 LYS HA H 3.57 . 1 361 . 32 LYS HB2 H 1.90 . 1 362 . 32 LYS HB3 H 1.90 . 1 363 . 32 LYS HG2 H 1.45 . 2 364 . 32 LYS HG3 H 1.16 . 2 365 . 32 LYS HD2 H 1.65 . 1 366 . 32 LYS HD3 H 1.65 . 1 367 . 32 LYS HE2 H 2.82 . 1 368 . 32 LYS HE3 H 2.82 . 1 369 . 32 LYS C C 178.6 . 1 370 . 32 LYS CA C 59.4 . 1 371 . 32 LYS CB C 32.1 . 1 372 . 32 LYS CG C 26.4 . 1 373 . 32 LYS CD C 29.7 . 1 374 . 32 LYS CE C 41.7 . 1 375 . 32 LYS N N 122.6 . 1 376 . 33 LYS H H 8.12 . 1 377 . 33 LYS HA H 3.90 . 1 378 . 33 LYS HB2 H 1.82 . 1 379 . 33 LYS HB3 H 1.82 . 1 380 . 33 LYS HG2 H 1.39 . 2 381 . 33 LYS HG3 H 1.25 . 2 382 . 33 LYS HD2 H 1.63 . 2 383 . 33 LYS HD3 H 1.58 . 2 384 . 33 LYS HE2 H 2.88 . 1 385 . 33 LYS HE3 H 2.88 . 1 386 . 33 LYS C C 179.5 . 1 387 . 33 LYS CA C 59.5 . 1 388 . 33 LYS CB C 32.0 . 1 389 . 33 LYS CG C 24.9 . 1 390 . 33 LYS CD C 29.2 . 1 391 . 33 LYS CE C 41.7 . 1 392 . 33 LYS N N 121.4 . 1 393 . 34 LEU H H 7.82 . 1 394 . 34 LEU HA H 3.73 . 1 395 . 34 LEU HB2 H 0.92 . 2 396 . 34 LEU HB3 H 0.52 . 2 397 . 34 LEU HG H 0.85 . 1 398 . 34 LEU HD1 H 0.03 . 2 399 . 34 LEU HD2 H -0.05 . 2 400 . 34 LEU C C 177.5 . 1 401 . 34 LEU CA C 56.9 . 1 402 . 34 LEU CB C 43.0 . 1 403 . 34 LEU CG C 26.6 . 1 404 . 34 LEU CD1 C 23.9 . 2 405 . 34 LEU CD2 C 24.5 . 2 406 . 34 LEU N N 117.1 . 1 407 . 35 SER H H 6.86 . 1 408 . 35 SER HA H 3.89 . 1 409 . 35 SER HB2 H 3.66 . 2 410 . 35 SER HB3 H 2.40 . 2 411 . 35 SER C C 174.3 . 1 412 . 35 SER CA C 58.4 . 1 413 . 35 SER CB C 65.5 . 1 414 . 35 SER N N 103.2 . 1 415 . 36 THR H H 7.16 . 1 416 . 36 THR HA H 3.39 . 1 417 . 36 THR HB H 4.04 . 1 418 . 36 THR HG2 H 1.15 . 1 419 . 36 THR C C 174.2 . 1 420 . 36 THR CA C 66.5 . 1 421 . 36 THR CB C 68.9 . 1 422 . 36 THR CG2 C 21.3 . 1 423 . 36 THR N N 121.1 . 1 424 . 37 GLY H H 8.73 . 1 425 . 37 GLY HA2 H 3.81 . 2 426 . 37 GLY HA3 H 3.67 . 2 427 . 37 GLY C C 173.4 . 1 428 . 37 GLY CA C 45.3 . 1 429 . 37 GLY N N 114.0 . 1 430 . 38 HIS H H 7.63 . 1 431 . 38 HIS HA H 5.47 . 1 432 . 38 HIS HB2 H 4.16 . 2 433 . 38 HIS HB3 H 2.77 . 2 434 . 38 HIS C C 174.3 . 1 435 . 38 HIS CA C 55.0 . 1 436 . 38 HIS CB C 31.5 . 1 437 . 38 HIS N N 120.0 . 1 438 . 39 THR H H 8.09 . 1 439 . 39 THR HA H 5.27 . 1 440 . 39 THR HB H 4.11 . 1 441 . 39 THR HG2 H 1.12 . 1 442 . 39 THR C C 172.7 . 1 443 . 39 THR CA C 62.7 . 1 444 . 39 THR CB C 71.4 . 1 445 . 39 THR CG2 C 22.7 . 1 446 . 39 THR N N 116.0 . 1 447 . 40 LEU H H 9.28 . 1 448 . 40 LEU HA H 5.25 . 1 449 . 40 LEU HB2 H 1.15 . 1 450 . 40 LEU HB3 H 1.15 . 1 451 . 40 LEU HG H 1.23 . 1 452 . 40 LEU HD1 H 0.38 . 2 453 . 40 LEU HD2 H -0.08 . 2 454 . 40 LEU C C 175.2 . 1 455 . 40 LEU CA C 52.8 . 1 456 . 40 LEU CB C 45.3 . 1 457 . 40 LEU CG C 26.4 . 1 458 . 40 LEU CD1 C 23.3 . 2 459 . 40 LEU CD2 C 25.8 . 2 460 . 40 LEU N N 125.6 . 1 461 . 41 VAL H H 8.93 . 1 462 . 41 VAL HA H 5.07 . 1 463 . 41 VAL HB H 1.71 . 1 464 . 41 VAL HG1 H 0.63 . 1 465 . 41 VAL HG2 H 0.63 . 1 466 . 41 VAL C C 174.2 . 1 467 . 41 VAL CA C 60.6 . 1 468 . 41 VAL CB C 33.6 . 1 469 . 41 VAL CG1 C 22.5 . 2 470 . 41 VAL CG2 C 21.1 . 2 471 . 41 VAL N N 120.8 . 1 472 . 42 MET H H 9.10 . 1 473 . 42 MET HA H 5.65 . 1 474 . 42 MET HB2 H 2.27 . 2 475 . 42 MET HB3 H 1.99 . 2 476 . 42 MET HG2 H 2.73 . 2 477 . 42 MET HG3 H 2.46 . 2 478 . 42 MET HE H 1.84 . 1 479 . 42 MET C C 174.4 . 1 480 . 42 MET CA C 52.3 . 1 481 . 42 MET CB C 39.8 . 1 482 . 42 MET CG C 31.7 . 1 483 . 42 MET CE C 18.0 . 1 484 . 42 MET N N 124.9 . 1 485 . 43 GLY H H 9.45 . 1 486 . 43 GLY HA2 H 4.28 . 1 487 . 43 GLY HA3 H 4.28 . 1 488 . 43 GLY C C 174.5 . 1 489 . 43 GLY CA C 44.7 . 1 490 . 43 GLY N N 107.1 . 1 491 . 44 ARG H H 7.39 . 1 492 . 44 ARG HA H 3.77 . 1 493 . 44 ARG HB2 H 1.89 . 1 494 . 44 ARG HB3 H 1.89 . 1 495 . 44 ARG HG2 H 1.69 . 2 496 . 44 ARG HG3 H 1.62 . 2 497 . 44 ARG HD2 H 3.21 . 1 498 . 44 ARG HD3 H 3.21 . 1 499 . 44 ARG HE H 9.08 . 1 500 . 44 ARG C C 178.3 . 1 501 . 44 ARG CA C 60.5 . 1 502 . 44 ARG CB C 30.7 . 1 503 . 44 ARG CG C 26.7 . 1 504 . 44 ARG CD C 43.4 . 1 505 . 44 ARG N N 118.3 . 1 506 . 44 ARG NE N 84.2 . 1 507 . 45 LYS H H 7.48 . 1 508 . 45 LYS HA H 4.13 . 1 509 . 45 LYS HB2 H 2.19 . 1 510 . 45 LYS HB3 H 2.19 . 1 511 . 45 LYS HG2 H 1.47 . 2 512 . 45 LYS HG3 H 1.42 . 2 513 . 45 LYS HE2 H 2.98 . 1 514 . 45 LYS HE3 H 2.98 . 1 515 . 45 LYS C C 179.8 . 1 516 . 45 LYS CA C 60.2 . 1 517 . 45 LYS CB C 29.4 . 1 518 . 45 LYS CG C 26.0 . 1 519 . 45 LYS N N 114.5 . 1 520 . 46 THR H H 8.61 . 1 521 . 46 THR HA H 3.48 . 1 522 . 46 THR HB H 4.06 . 1 523 . 46 THR HG2 H 1.16 . 1 524 . 46 THR C C 176.0 . 1 525 . 46 THR CA C 69.5 . 1 526 . 46 THR CB C 67.9 . 1 527 . 46 THR CG2 C 21.1 . 1 528 . 46 THR N N 121.6 . 1 529 . 47 PHE H H 7.89 . 1 530 . 47 PHE HA H 4.03 . 1 531 . 47 PHE HB2 H 3.08 . 1 532 . 47 PHE HB3 H 3.08 . 1 533 . 47 PHE HD1 H 7.25 . 1 534 . 47 PHE HD2 H 7.25 . 1 535 . 47 PHE HE1 H 6.80 . 1 536 . 47 PHE HE2 H 6.80 . 1 537 . 47 PHE HZ H 6.99 . 1 538 . 47 PHE C C 177.0 . 1 539 . 47 PHE CA C 62.9 . 1 540 . 47 PHE CB C 38.8 . 1 541 . 47 PHE N N 119.4 . 1 542 . 48 GLU H H 8.44 . 1 543 . 48 GLU HA H 3.67 . 1 544 . 48 GLU HB2 H 2.25 . 2 545 . 48 GLU HB3 H 1.97 . 2 546 . 48 GLU HG2 H 2.81 . 1 547 . 48 GLU HG3 H 2.81 . 1 548 . 48 GLU C C 178.9 . 1 549 . 48 GLU CA C 59.3 . 1 550 . 48 GLU CB C 29.3 . 1 551 . 48 GLU CG C 37.6 . 1 552 . 48 GLU N N 117.6 . 1 553 . 49 SER H H 7.83 . 1 554 . 49 SER HA H 4.08 . 1 555 . 49 SER HB2 H 4.08 . 1 556 . 49 SER HB3 H 4.08 . 1 557 . 49 SER C C 176.7 . 1 558 . 49 SER CA C 61.0 . 1 559 . 49 SER CB C 63.3 . 1 560 . 49 SER N N 112.9 . 1 561 . 50 ILE H H 7.61 . 1 562 . 50 ILE HA H 3.77 . 1 563 . 50 ILE HB H 1.54 . 1 564 . 50 ILE HG12 H 1.44 . 2 565 . 50 ILE HG13 H 0.61 . 2 566 . 50 ILE HG2 H 0.79 . 1 567 . 50 ILE HD1 H 0.36 . 1 568 . 50 ILE C C 179.3 . 1 569 . 50 ILE CA C 64.8 . 1 570 . 50 ILE CB C 38.7 . 1 571 . 50 ILE CG1 C 28.4 . 1 572 . 50 ILE CG2 C 17.2 . 1 573 . 50 ILE CD1 C 14.2 . 1 574 . 50 ILE N N 118.3 . 1 575 . 51 GLY H H 8.62 . 1 576 . 51 GLY HA2 H 4.03 . 2 577 . 51 GLY HA3 H 3.11 . 2 578 . 51 GLY C C 173.2 . 1 579 . 51 GLY CA C 46.3 . 1 580 . 51 GLY N N 108.3 . 1 581 . 52 LYS H H 6.96 . 1 582 . 52 LYS HA H 4.70 . 1 583 . 52 LYS HB2 H 1.86 . 1 584 . 52 LYS HB3 H 1.86 . 1 585 . 52 LYS HG2 H 1.34 . 1 586 . 52 LYS HG3 H 1.34 . 1 587 . 52 LYS HD2 H 1.66 . 1 588 . 52 LYS HD3 H 1.66 . 1 589 . 52 LYS HE2 H 2.96 . 1 590 . 52 LYS HE3 H 2.96 . 1 591 . 52 LYS CA C 53.5 . 1 592 . 52 LYS CB C 34.0 . 1 593 . 52 LYS CG C 23.9 . 1 594 . 52 LYS CD C 33.9 . 1 595 . 52 LYS CE C 42.0 . 1 596 . 52 LYS N N 117.8 . 1 597 . 53 PRO HA H 4.24 . 1 598 . 53 PRO HB2 H 1.90 . 1 599 . 53 PRO HB3 H 1.90 . 1 600 . 53 PRO HG2 H 2.08 . 1 601 . 53 PRO HG3 H 2.08 . 1 602 . 53 PRO HD2 H 3.87 . 2 603 . 53 PRO HD3 H 3.56 . 2 604 . 53 PRO C C 176.4 . 1 605 . 53 PRO CA C 61.9 . 1 606 . 53 PRO CB C 32.1 . 1 607 . 53 PRO CG C 27.5 . 1 608 . 53 PRO CD C 50.2 . 1 609 . 54 LEU H H 8.92 . 1 610 . 54 LEU HA H 4.61 . 1 611 . 54 LEU HB2 H 1.33 . 2 612 . 54 LEU HB3 H 1.26 . 2 613 . 54 LEU HG H 1.79 . 1 614 . 54 LEU HD1 H 0.82 . 1 615 . 54 LEU HD2 H 0.82 . 1 616 . 54 LEU CA C 53.6 . 1 617 . 54 LEU CB C 41.1 . 1 618 . 54 LEU CG C 29.4 . 1 619 . 54 LEU CD1 C 25.3 . 1 620 . 54 LEU CD2 C 25.3 . 1 621 . 54 LEU N N 124.2 . 1 622 . 55 PRO HA H 4.51 . 1 623 . 55 PRO HB2 H 2.27 . 2 624 . 55 PRO HB3 H 1.92 . 2 625 . 55 PRO HG2 H 2.00 . 1 626 . 55 PRO HG3 H 2.00 . 1 627 . 55 PRO HD2 H 3.91 . 2 628 . 55 PRO HD3 H 3.61 . 2 629 . 55 PRO CA C 62.5 . 1 630 . 55 PRO CB C 32.7 . 1 631 . 55 PRO CG C 27.8 . 1 632 . 55 PRO CD C 50.9 . 1 633 . 56 ASN HA H 4.33 . 1 634 . 56 ASN HB2 H 3.02 . 2 635 . 56 ASN HB3 H 2.89 . 2 636 . 56 ASN HD21 H 7.64 . 2 637 . 56 ASN HD22 H 6.99 . 2 638 . 56 ASN C C 173.3 . 1 639 . 56 ASN CA C 54.8 . 1 640 . 56 ASN CB C 36.8 . 1 641 . 56 ASN ND2 N 113.0 . 1 642 . 57 ARG H H 7.63 . 1 643 . 57 ARG HA H 4.48 . 1 644 . 57 ARG HB2 H 1.83 . 1 645 . 57 ARG HB3 H 1.83 . 1 646 . 57 ARG HG2 H 1.28 . 2 647 . 57 ARG HG3 H 1.17 . 2 648 . 57 ARG HD2 H 2.69 . 2 649 . 57 ARG HD3 H 2.42 . 2 650 . 57 ARG HE H 6.28 . 1 651 . 57 ARG C C 173.2 . 1 652 . 57 ARG CA C 54.9 . 1 653 . 57 ARG CB C 31.3 . 1 654 . 57 ARG CG C 25.7 . 1 655 . 57 ARG CD C 43.6 . 1 656 . 57 ARG N N 110.9 . 1 657 . 57 ARG NE N 82.9 . 1 658 . 58 ARG H H 8.62 . 1 659 . 58 ARG HA H 4.52 . 1 660 . 58 ARG HB2 H 2.15 . 2 661 . 58 ARG HB3 H 1.83 . 2 662 . 58 ARG HG2 H 1.76 . 2 663 . 58 ARG HG3 H 1.44 . 2 664 . 58 ARG HD2 H 3.07 . 2 665 . 58 ARG HD3 H 3.00 . 2 666 . 58 ARG HE H 7.71 . 1 667 . 58 ARG C C 175.7 . 1 668 . 58 ARG CA C 56.3 . 1 669 . 58 ARG CB C 30.7 . 1 670 . 58 ARG CG C 27.1 . 1 671 . 58 ARG CD C 43.2 . 1 672 . 58 ARG N N 121.2 . 1 673 . 58 ARG NE N 84.4 . 1 674 . 59 ASN H H 9.66 . 1 675 . 59 ASN HA H 4.85 . 1 676 . 59 ASN HB2 H 3.09 . 2 677 . 59 ASN HB3 H 1.97 . 2 678 . 59 ASN HD21 H 7.76 . 2 679 . 59 ASN HD22 H 6.72 . 2 680 . 59 ASN C C 172.1 . 1 681 . 59 ASN CA C 53.5 . 1 682 . 59 ASN CB C 42.4 . 1 683 . 59 ASN N N 127.3 . 1 684 . 59 ASN ND2 N 112.7 . 1 685 . 60 VAL H H 8.96 . 1 686 . 60 VAL HA H 4.91 . 1 687 . 60 VAL HB H 2.16 . 1 688 . 60 VAL HG1 H 0.46 . 1 689 . 60 VAL HG2 H 0.46 . 1 690 . 60 VAL C C 174.4 . 1 691 . 60 VAL CA C 60.2 . 1 692 . 60 VAL CB C 32.9 . 1 693 . 60 VAL CG1 C 22.8 . 1 694 . 60 VAL CG2 C 22.8 . 1 695 . 60 VAL N N 124.2 . 1 696 . 61 VAL H H 8.61 . 1 697 . 61 VAL HA H 4.74 . 1 698 . 61 VAL HB H 1.23 . 1 699 . 61 VAL HG1 H 0.38 . 2 700 . 61 VAL HG2 H 0.27 . 2 701 . 61 VAL C C 173.4 . 1 702 . 61 VAL CA C 59.9 . 1 703 . 61 VAL CB C 34.5 . 1 704 . 61 VAL CG1 C 23.0 . 2 705 . 61 VAL CG2 C 20.5 . 2 706 . 61 VAL N N 127.1 . 1 707 . 62 LEU H H 8.25 . 1 708 . 62 LEU HA H 4.66 . 1 709 . 62 LEU HB2 H 1.12 . 2 710 . 62 LEU HB3 H 0.40 . 2 711 . 62 LEU HG H 0.13 . 1 712 . 62 LEU HD1 H -0.04 . 2 713 . 62 LEU HD2 H -0.41 . 2 714 . 62 LEU C C 173.8 . 1 715 . 62 LEU CA C 52.7 . 1 716 . 62 LEU CB C 43.5 . 1 717 . 62 LEU CD1 C 22.5 . 2 718 . 62 LEU CD2 C 26.7 . 2 719 . 62 LEU N N 128.7 . 1 720 . 63 THR H H 8.15 . 1 721 . 63 THR HA H 5.25 . 1 722 . 63 THR HB H 4.03 . 1 723 . 63 THR HG2 H 0.84 . 1 724 . 63 THR C C 172.5 . 1 725 . 63 THR CA C 60.4 . 1 726 . 63 THR CB C 68.8 . 1 727 . 63 THR CG2 C 18.3 . 1 728 . 63 THR N N 119.6 . 1 729 . 64 SER H H 10.02 . 1 730 . 64 SER HA H 4.77 . 1 731 . 64 SER HB2 H 4.01 . 1 732 . 64 SER C C 175.4 . 1 733 . 64 SER CA C 59.7 . 1 734 . 64 SER CB C 64.5 . 1 735 . 64 SER N N 125.0 . 1 736 . 65 ASP H H 9.06 . 1 737 . 65 ASP HA H 4.63 . 1 738 . 65 ASP HB2 H 3.23 . 2 739 . 65 ASP HB3 H 2.80 . 2 740 . 65 ASP C C 177.5 . 1 741 . 65 ASP CA C 53.9 . 1 742 . 65 ASP CB C 41.0 . 1 743 . 65 ASP N N 125.6 . 1 744 . 66 THR H H 8.26 . 1 745 . 66 THR HA H 4.01 . 1 746 . 66 THR HB H 4.41 . 1 747 . 66 THR HG2 H 0.85 . 1 748 . 66 THR C C 175.7 . 1 749 . 66 THR CA C 63.4 . 1 750 . 66 THR CB C 68.3 . 1 751 . 66 THR CG2 C 21.6 . 1 752 . 66 THR N N 117.6 . 1 753 . 67 SER H H 8.93 . 1 754 . 67 SER HA H 4.61 . 1 755 . 67 SER HB2 H 3.93 . 1 756 . 67 SER HB3 H 3.93 . 1 757 . 67 SER C C 174.0 . 1 758 . 67 SER CA C 58.2 . 1 759 . 67 SER CB C 64.6 . 1 760 . 67 SER N N 118.4 . 1 761 . 68 PHE H H 7.27 . 1 762 . 68 PHE HA H 4.13 . 1 763 . 68 PHE HB2 H 3.05 . 1 764 . 68 PHE HB3 H 3.05 . 1 765 . 68 PHE HD1 H 7.13 . 1 766 . 68 PHE HD2 H 7.13 . 1 767 . 68 PHE HE1 H 6.92 . 1 768 . 68 PHE HE2 H 6.92 . 1 769 . 68 PHE C C 175.5 . 1 770 . 68 PHE CA C 59.5 . 1 771 . 68 PHE CB C 39.7 . 1 772 . 68 PHE N N 125.8 . 1 773 . 69 ASN H H 8.17 . 1 774 . 69 ASN HA H 4.62 . 1 775 . 69 ASN HB2 H 2.58 . 1 776 . 69 ASN HB3 H 2.58 . 1 777 . 69 ASN HD21 H 7.46 . 2 778 . 69 ASN HD22 H 6.78 . 2 779 . 69 ASN C C 172.8 . 1 780 . 69 ASN CA C 53.5 . 1 781 . 69 ASN CB C 39.9 . 1 782 . 69 ASN N N 126.6 . 1 783 . 69 ASN ND2 N 112.0 . 1 784 . 70 VAL H H 8.22 . 1 785 . 70 VAL HA H 3.87 . 1 786 . 70 VAL HB H 1.36 . 1 787 . 70 VAL HG1 H 0.93 . 2 788 . 70 VAL HG2 H 0.41 . 2 789 . 70 VAL C C 175.0 . 1 790 . 70 VAL CA C 61.6 . 1 791 . 70 VAL CB C 35.2 . 1 792 . 70 VAL CG1 C 21.4 . 2 793 . 70 VAL CG2 C 22.2 . 2 794 . 70 VAL N N 125.1 . 1 795 . 71 GLU H H 8.54 . 1 796 . 71 GLU HA H 4.03 . 1 797 . 71 GLU HB2 H 1.95 . 1 798 . 71 GLU HB3 H 1.95 . 1 799 . 71 GLU HG2 H 2.26 . 1 800 . 71 GLU HG3 H 2.26 . 1 801 . 71 GLU C C 177.4 . 1 802 . 71 GLU CA C 58.3 . 1 803 . 71 GLU CB C 29.5 . 1 804 . 71 GLU CG C 36.1 . 1 805 . 71 GLU N N 127.7 . 1 806 . 72 GLY H H 8.84 . 1 807 . 72 GLY HA2 H 4.20 . 2 808 . 72 GLY HA3 H 3.70 . 2 809 . 72 GLY C C 174.0 . 1 810 . 72 GLY CA C 45.4 . 1 811 . 72 GLY N N 112.1 . 1 812 . 73 VAL H H 7.79 . 1 813 . 73 VAL HA H 4.43 . 1 814 . 73 VAL HB H 1.87 . 1 815 . 73 VAL HG1 H 0.50 . 1 816 . 73 VAL HG2 H 0.50 . 1 817 . 73 VAL C C 175.2 . 1 818 . 73 VAL CA C 60.6 . 1 819 . 73 VAL CB C 34.2 . 1 820 . 73 VAL CG1 C 22.3 . 1 821 . 73 VAL CG2 C 22.3 . 1 822 . 73 VAL N N 118.8 . 1 823 . 74 ASP H H 8.77 . 1 824 . 74 ASP HA H 4.99 . 1 825 . 74 ASP HB2 H 2.68 . 2 826 . 74 ASP HB3 H 2.49 . 2 827 . 74 ASP C C 174.3 . 1 828 . 74 ASP CA C 53.2 . 1 829 . 74 ASP CB C 42.7 . 1 830 . 74 ASP N N 127.0 . 1 831 . 75 VAL H H 8.50 . 1 832 . 75 VAL HA H 4.90 . 1 833 . 75 VAL HB H 1.77 . 1 834 . 75 VAL HG1 H 0.86 . 2 835 . 75 VAL HG2 H 0.69 . 2 836 . 75 VAL C C 176.2 . 1 837 . 75 VAL CA C 60.9 . 1 838 . 75 VAL CB C 34.4 . 1 839 . 75 VAL CG1 C 22.8 . 2 840 . 75 VAL CG2 C 22.3 . 2 841 . 75 VAL N N 120.8 . 1 842 . 76 ILE H H 8.57 . 1 843 . 76 ILE HA H 4.32 . 1 844 . 76 ILE HB H 2.05 . 1 845 . 76 ILE HG12 H 1.10 . 1 846 . 76 ILE HG13 H 1.10 . 1 847 . 76 ILE HG2 H 0.64 . 1 848 . 76 ILE HD1 H 0.53 . 1 849 . 76 ILE C C 174.6 . 1 850 . 76 ILE CA C 59.3 . 1 851 . 76 ILE CB C 41.4 . 1 852 . 76 ILE CG1 C 24.0 . 1 853 . 76 ILE CG2 C 17.7 . 1 854 . 76 ILE CD1 C 14.7 . 1 855 . 76 ILE N N 120.1 . 1 856 . 77 HIS H H 8.29 . 1 857 . 77 HIS HA H 5.44 . 1 858 . 77 HIS HB2 H 3.44 . 2 859 . 77 HIS HB3 H 2.96 . 2 860 . 77 HIS C C 174.6 . 1 861 . 77 HIS CA C 54.1 . 1 862 . 77 HIS CB C 30.5 . 1 863 . 77 HIS N N 114.1 . 1 864 . 78 SER H H 7.48 . 1 865 . 78 SER HA H 4.79 . 1 866 . 78 SER HB2 H 3.98 . 2 867 . 78 SER HB3 H 3.76 . 2 868 . 78 SER C C 174.3 . 1 869 . 78 SER CA C 56.2 . 1 870 . 78 SER CB C 65.9 . 1 871 . 78 SER N N 112.9 . 1 872 . 79 ILE H H 8.86 . 1 873 . 79 ILE HA H 3.55 . 1 874 . 79 ILE HB H 1.89 . 1 875 . 79 ILE HG12 H 1.46 . 2 876 . 79 ILE HG13 H 1.39 . 2 877 . 79 ILE HG2 H 0.90 . 1 878 . 79 ILE HD1 H 0.67 . 1 879 . 79 ILE C C 177.7 . 1 880 . 79 ILE CA C 62.3 . 1 881 . 79 ILE CB C 37.1 . 1 882 . 79 ILE CG1 C 28.0 . 1 883 . 79 ILE CG2 C 18.1 . 1 884 . 79 ILE CD1 C 12.3 . 1 885 . 79 ILE N N 124.7 . 1 886 . 80 GLU H H 8.37 . 1 887 . 80 GLU HA H 4.02 . 1 888 . 80 GLU HB2 H 2.04 . 1 889 . 80 GLU HB3 H 2.04 . 1 890 . 80 GLU HG2 H 2.34 . 2 891 . 80 GLU HG3 H 2.29 . 2 892 . 80 GLU C C 179.1 . 1 893 . 80 GLU CA C 59.1 . 1 894 . 80 GLU CB C 28.8 . 1 895 . 80 GLU CG C 36.6 . 1 896 . 80 GLU N N 117.1 . 1 897 . 81 ASP H H 7.44 . 1 898 . 81 ASP HA H 4.32 . 1 899 . 81 ASP HB2 H 2.80 . 2 900 . 81 ASP HB3 H 2.57 . 2 901 . 81 ASP C C 179.6 . 1 902 . 81 ASP CA C 56.9 . 1 903 . 81 ASP CB C 41.0 . 1 904 . 81 ASP N N 117.5 . 1 905 . 82 ILE H H 7.98 . 1 906 . 82 ILE HA H 3.28 . 1 907 . 82 ILE HB H 1.55 . 1 908 . 82 ILE HG12 H 0.80 . 1 909 . 82 ILE HG13 H 0.80 . 1 910 . 82 ILE HG2 H 0.58 . 1 911 . 82 ILE HD1 H 0.74 . 1 912 . 82 ILE C C 178.0 . 1 913 . 82 ILE CA C 65.2 . 1 914 . 82 ILE CB C 37.2 . 1 915 . 82 ILE CG1 C 27.8 . 1 916 . 82 ILE CG2 C 17.2 . 1 917 . 82 ILE CD1 C 14.5 . 1 918 . 82 ILE N N 119.8 . 1 919 . 83 TYR H H 6.75 . 1 920 . 83 TYR HA H 4.31 . 1 921 . 83 TYR HB2 H 3.41 . 2 922 . 83 TYR HB3 H 2.85 . 2 923 . 83 TYR HD1 H 7.22 . 1 924 . 83 TYR HD2 H 7.22 . 1 925 . 83 TYR HE1 H 6.93 . 1 926 . 83 TYR HE2 H 6.93 . 1 927 . 83 TYR C C 176.1 . 1 928 . 83 TYR CA C 59.0 . 1 929 . 83 TYR CB C 37.0 . 1 930 . 83 TYR CD1 C 133.6 . 1 931 . 83 TYR CD2 C 133.6 . 1 932 . 83 TYR CE1 C 118.6 . 1 933 . 83 TYR CE2 C 118.6 . 1 934 . 83 TYR N N 114.7 . 1 935 . 84 GLN H H 7.17 . 1 936 . 84 GLN HA H 4.47 . 1 937 . 84 GLN HB2 H 2.42 . 2 938 . 84 GLN HB3 H 1.96 . 2 939 . 84 GLN HG2 H 2.44 . 1 940 . 84 GLN HG3 H 2.44 . 1 941 . 84 GLN HE21 H 7.62 . 2 942 . 84 GLN HE22 H 6.88 . 2 943 . 84 GLN C C 176.5 . 1 944 . 84 GLN CA C 54.7 . 1 945 . 84 GLN CB C 29.2 . 1 946 . 84 GLN CG C 33.8 . 1 947 . 84 GLN N N 113.5 . 1 948 . 84 GLN NE2 N 112.5 . 1 949 . 85 LEU H H 7.27 . 1 950 . 85 LEU HA H 4.58 . 1 951 . 85 LEU HB2 H 1.97 . 1 952 . 85 LEU HB3 H 1.97 . 1 953 . 85 LEU HG H 1.98 . 1 954 . 85 LEU HD1 H 0.79 . 2 955 . 85 LEU HD2 H 0.78 . 2 956 . 85 LEU CA C 52.8 . 1 957 . 85 LEU CB C 41.4 . 1 958 . 85 LEU CG C 26.3 . 1 959 . 85 LEU CD1 C 28.1 . 2 960 . 85 LEU CD2 C 22.7 . 2 961 . 85 LEU N N 122.5 . 1 962 . 86 PRO HA H 4.60 . 1 963 . 86 PRO HB2 H 2.24 . 2 964 . 86 PRO HB3 H 1.95 . 2 965 . 86 PRO HG2 H 2.04 . 2 966 . 86 PRO HG3 H 1.96 . 2 967 . 86 PRO HD2 H 3.99 . 2 968 . 86 PRO HD3 H 3.52 . 2 969 . 86 PRO C C 177.5 . 1 970 . 86 PRO CA C 62.2 . 1 971 . 86 PRO CB C 32.9 . 1 972 . 86 PRO CG C 26.4 . 1 973 . 86 PRO CD C 50.9 . 1 974 . 87 GLY H H 8.50 . 1 975 . 87 GLY HA2 H 4.02 . 2 976 . 87 GLY HA3 H 3.78 . 2 977 . 87 GLY C C 173.0 . 1 978 . 87 GLY CA C 45.4 . 1 979 . 87 GLY N N 106.3 . 1 980 . 88 HIS H H 9.58 . 1 981 . 88 HIS HA H 4.72 . 1 982 . 88 HIS HB2 H 2.88 . 2 983 . 88 HIS HB3 H 2.50 . 2 984 . 88 HIS C C 174.6 . 1 985 . 88 HIS CA C 55.1 . 1 986 . 88 HIS CB C 30.3 . 1 987 . 88 HIS N N 125.2 . 1 988 . 89 VAL H H 8.73 . 1 989 . 89 VAL HA H 4.40 . 1 990 . 89 VAL HB H 2.06 . 1 991 . 89 VAL HG1 H 0.75 . 2 992 . 89 VAL HG2 H 0.71 . 2 993 . 89 VAL C C 173.7 . 1 994 . 89 VAL CA C 61.6 . 1 995 . 89 VAL CB C 33.7 . 1 996 . 89 VAL CG1 C 22.0 . 2 997 . 89 VAL CG2 C 22.8 . 2 998 . 89 VAL N N 129.4 . 1 999 . 90 PHE H H 9.37 . 1 1000 . 90 PHE HA H 5.40 . 1 1001 . 90 PHE HB2 H 3.14 . 2 1002 . 90 PHE HB3 H 2.63 . 2 1003 . 90 PHE HD1 H 6.98 . 1 1004 . 90 PHE HD2 H 6.98 . 1 1005 . 90 PHE HE1 H 6.54 . 1 1006 . 90 PHE HE2 H 6.54 . 1 1007 . 90 PHE C C 175.8 . 1 1008 . 90 PHE CA C 56.2 . 1 1009 . 90 PHE CB C 40.6 . 1 1010 . 90 PHE N N 124.3 . 1 1011 . 91 ILE H H 9.94 . 1 1012 . 91 ILE HA H 4.51 . 1 1013 . 91 ILE HB H 2.61 . 1 1014 . 91 ILE HG12 H 1.80 . 2 1015 . 91 ILE HG13 H 1.18 . 2 1016 . 91 ILE HG2 H 0.98 . 1 1017 . 91 ILE HD1 H 0.77 . 1 1018 . 91 ILE C C 175.5 . 1 1019 . 91 ILE CA C 59.5 . 1 1020 . 91 ILE CB C 35.3 . 1 1021 . 91 ILE CG2 C 18.3 . 1 1022 . 91 ILE CD1 C 10.2 . 1 1023 . 91 ILE N N 124.0 . 1 1024 . 92 PHE H H 9.80 . 1 1025 . 92 PHE HA H 5.07 . 1 1026 . 92 PHE HB2 H 3.23 . 2 1027 . 92 PHE HB3 H 3.05 . 2 1028 . 92 PHE HD1 H 7.21 . 1 1029 . 92 PHE HD2 H 7.21 . 1 1030 . 92 PHE HE1 H 6.93 . 1 1031 . 92 PHE HE2 H 6.93 . 1 1032 . 92 PHE HZ H 6.09 . 1 1033 . 92 PHE C C 173.6 . 1 1034 . 92 PHE CA C 57.2 . 1 1035 . 92 PHE CB C 44.5 . 1 1036 . 92 PHE N N 131.5 . 1 1037 . 93 GLY H H 6.47 . 1 1038 . 93 GLY HA2 H 4.85 . 2 1039 . 93 GLY HA3 H 2.74 . 2 1040 . 93 GLY C C 174.0 . 1 1041 . 93 GLY CA C 41.7 . 1 1042 . 93 GLY N N 100.3 . 1 1043 . 94 GLY H H 7.97 . 1 1044 . 94 GLY HA2 H 4.08 . 2 1045 . 94 GLY HA3 H 3.54 . 2 1046 . 94 GLY C C 173.9 . 1 1047 . 94 GLY CA C 46.4 . 1 1048 . 94 GLY N N 113.1 . 1 1049 . 95 GLN H H 7.27 . 1 1050 . 95 GLN HA H 3.99 . 1 1051 . 95 GLN HB2 H 2.46 . 1 1052 . 95 GLN HB3 H 2.46 . 1 1053 . 95 GLN HG2 H 2.34 . 1 1054 . 95 GLN HG3 H 2.34 . 1 1055 . 95 GLN HE21 H 8.12 . 2 1056 . 95 GLN HE22 H 6.92 . 2 1057 . 95 GLN C C 177.3 . 1 1058 . 95 GLN CA C 61.7 . 1 1059 . 95 GLN CB C 28.6 . 1 1060 . 95 GLN CG C 33.8 . 1 1061 . 95 GLN N N 123.2 . 1 1062 . 95 GLN NE2 N 111.9 . 1 1063 . 96 THR H H 9.48 . 1 1064 . 96 THR HA H 4.02 . 1 1065 . 96 THR HB H 4.50 . 1 1066 . 96 THR HG2 H 1.22 . 1 1067 . 96 THR C C 177.2 . 1 1068 . 96 THR CA C 66.7 . 1 1069 . 96 THR CB C 68.8 . 1 1070 . 96 THR CG2 C 21.9 . 1 1071 . 96 THR N N 112.9 . 1 1072 . 97 LEU H H 6.82 . 1 1073 . 97 LEU HA H 4.30 . 1 1074 . 97 LEU HB2 H 1.37 . 1 1075 . 97 LEU HB3 H 1.37 . 1 1076 . 97 LEU HG H 1.43 . 1 1077 . 97 LEU HD1 H 0.73 . 2 1078 . 97 LEU HD2 H 0.68 . 2 1079 . 97 LEU C C 179.6 . 1 1080 . 97 LEU CA C 57.2 . 1 1081 . 97 LEU CB C 41.8 . 1 1082 . 97 LEU CG C 28.9 . 1 1083 . 97 LEU CD1 C 26.6 . 2 1084 . 97 LEU CD2 C 24.2 . 2 1085 . 97 LEU N N 123.1 . 1 1086 . 98 TYR H H 8.60 . 1 1087 . 98 TYR HA H 4.30 . 1 1088 . 98 TYR HB2 H 3.07 . 2 1089 . 98 TYR HB3 H 2.87 . 2 1090 . 98 TYR HD1 H 7.29 . 1 1091 . 98 TYR HD2 H 7.29 . 1 1092 . 98 TYR HE1 H 6.74 . 1 1093 . 98 TYR HE2 H 6.74 . 1 1094 . 98 TYR C C 178.3 . 1 1095 . 98 TYR CA C 60.5 . 1 1096 . 98 TYR CB C 38.1 . 1 1097 . 98 TYR CD1 C 132.8 . 1 1098 . 98 TYR CD2 C 132.8 . 1 1099 . 98 TYR CE1 C 117.8 . 1 1100 . 98 TYR CE2 C 117.8 . 1 1101 . 98 TYR N N 118.9 . 1 1102 . 99 GLU H H 8.84 . 1 1103 . 99 GLU HA H 3.88 . 1 1104 . 99 GLU HB2 H 2.24 . 2 1105 . 99 GLU HB3 H 2.12 . 2 1106 . 99 GLU HG2 H 2.68 . 2 1107 . 99 GLU HG3 H 2.31 . 2 1108 . 99 GLU C C 178.9 . 1 1109 . 99 GLU CA C 60.0 . 1 1110 . 99 GLU CB C 29.7 . 1 1111 . 99 GLU CG C 37.8 . 1 1112 . 99 GLU N N 115.9 . 1 1113 . 100 GLU H H 7.19 . 1 1114 . 100 GLU HA H 4.40 . 1 1115 . 100 GLU HB2 H 2.17 . 1 1116 . 100 GLU HB3 H 2.17 . 1 1117 . 100 GLU HG2 H 2.46 . 1 1118 . 100 GLU HG3 H 2.46 . 1 1119 . 100 GLU C C 177.6 . 1 1120 . 100 GLU CA C 57.6 . 1 1121 . 100 GLU CB C 30.7 . 1 1122 . 100 GLU CG C 36.0 . 1 1123 . 100 GLU N N 115.1 . 1 1124 . 101 MET H H 7.90 . 1 1125 . 101 MET HA H 5.09 . 1 1126 . 101 MET HB2 H 2.54 . 2 1127 . 101 MET HB3 H 2.13 . 2 1128 . 101 MET HE H 1.90 . 1 1129 . 101 MET C C 179.8 . 1 1130 . 101 MET CA C 54.1 . 1 1131 . 101 MET CB C 32.8 . 1 1132 . 101 MET CE C 17.3 . 1 1133 . 101 MET N N 111.4 . 1 1134 . 102 ILE H H 8.44 . 1 1135 . 102 ILE HA H 4.17 . 1 1136 . 102 ILE HB H 1.80 . 1 1137 . 102 ILE HG12 H 1.70 . 2 1138 . 102 ILE HG13 H 1.37 . 2 1139 . 102 ILE HG2 H 1.01 . 1 1140 . 102 ILE HD1 H 0.61 . 1 1141 . 102 ILE C C 174.5 . 1 1142 . 102 ILE CA C 65.4 . 1 1143 . 102 ILE CB C 37.9 . 1 1144 . 102 ILE CG1 C 29.5 . 1 1145 . 102 ILE CG2 C 16.2 . 1 1146 . 102 ILE CD1 C 15.9 . 1 1147 . 102 ILE N N 123.7 . 1 1148 . 103 ASP H H 8.32 . 1 1149 . 103 ASP HA H 4.84 . 1 1150 . 103 ASP HB2 H 2.79 . 1 1151 . 103 ASP HB3 H 2.79 . 1 1152 . 103 ASP C C 176.3 . 1 1153 . 103 ASP CA C 55.0 . 1 1154 . 103 ASP CB C 40.5 . 1 1155 . 103 ASP N N 116.8 . 1 1156 . 104 LYS H H 8.22 . 1 1157 . 104 LYS HA H 4.57 . 1 1158 . 104 LYS HB2 H 2.13 . 2 1159 . 104 LYS HB3 H 1.93 . 2 1160 . 104 LYS HG2 H 1.72 . 2 1161 . 104 LYS HG3 H 1.50 . 2 1162 . 104 LYS HD2 H 1.76 . 1 1163 . 104 LYS HD3 H 1.76 . 1 1164 . 104 LYS HE2 H 3.07 . 2 1165 . 104 LYS HE3 H 3.03 . 2 1166 . 104 LYS C C 177.9 . 1 1167 . 104 LYS CA C 55.9 . 1 1168 . 104 LYS CB C 35.3 . 1 1169 . 104 LYS CG C 25.0 . 1 1170 . 104 LYS CD C 28.6 . 1 1171 . 104 LYS CE C 42.3 . 1 1172 . 104 LYS N N 116.8 . 1 1173 . 105 VAL H H 7.28 . 1 1174 . 105 VAL HA H 4.27 . 1 1175 . 105 VAL HB H 2.97 . 1 1176 . 105 VAL HG1 H 1.21 . 1 1177 . 105 VAL HG2 H 1.21 . 1 1178 . 105 VAL C C 175.6 . 1 1179 . 105 VAL CA C 62.2 . 1 1180 . 105 VAL CB C 31.9 . 1 1181 . 105 VAL CG1 C 22.3 . 2 1182 . 105 VAL CG2 C 18.6 . 2 1183 . 105 VAL N N 109.1 . 1 1184 . 106 ASP H H 9.47 . 1 1185 . 106 ASP HA H 4.69 . 1 1186 . 106 ASP HB2 H 2.77 . 1 1187 . 106 ASP HB3 H 2.77 . 1 1188 . 106 ASP C C 176.5 . 1 1189 . 106 ASP CA C 57.6 . 1 1190 . 106 ASP CB C 42.6 . 1 1191 . 106 ASP N N 120.2 . 1 1192 . 107 ASP H H 8.30 . 1 1193 . 107 ASP HA H 5.20 . 1 1194 . 107 ASP HB2 H 3.13 . 1 1195 . 107 ASP HB3 H 3.13 . 1 1196 . 107 ASP C C 174.0 . 1 1197 . 107 ASP CA C 53.1 . 1 1198 . 107 ASP CB C 42.2 . 1 1199 . 107 ASP N N 115.5 . 1 1200 . 108 MET H H 9.26 . 1 1201 . 108 MET HA H 5.20 . 1 1202 . 108 MET HB2 H 1.60 . 2 1203 . 108 MET HB3 H 1.35 . 2 1204 . 108 MET HG2 H 2.08 . 2 1205 . 108 MET HG3 H 1.67 . 2 1206 . 108 MET HE H 2.09 . 1 1207 . 108 MET C C 173.7 . 1 1208 . 108 MET CA C 55.2 . 1 1209 . 108 MET CB C 39.7 . 1 1210 . 108 MET CG C 31.7 . 1 1211 . 108 MET CE C 17.3 . 1 1212 . 108 MET N N 113.4 . 1 1213 . 109 TYR H H 9.58 . 1 1214 . 109 TYR HA H 5.31 . 1 1215 . 109 TYR HB2 H 3.27 . 2 1216 . 109 TYR HB3 H 3.01 . 2 1217 . 109 TYR HD1 H 7.19 . 1 1218 . 109 TYR HD2 H 7.19 . 1 1219 . 109 TYR HE1 H 6.58 . 1 1220 . 109 TYR HE2 H 6.58 . 1 1221 . 109 TYR C C 175.8 . 1 1222 . 109 TYR CA C 57.6 . 1 1223 . 109 TYR CB C 38.5 . 1 1224 . 109 TYR CD1 C 132.8 . 1 1225 . 109 TYR CD2 C 132.8 . 1 1226 . 109 TYR CE1 C 117.6 . 1 1227 . 109 TYR CE2 C 117.6 . 1 1228 . 109 TYR N N 124.9 . 1 1229 . 110 ILE H H 8.72 . 1 1230 . 110 ILE HA H 4.89 . 1 1231 . 110 ILE HB H 1.41 . 1 1232 . 110 ILE HG12 H 1.09 . 1 1233 . 110 ILE HG13 H 1.09 . 1 1234 . 110 ILE HG2 H 0.37 . 1 1235 . 110 ILE HD1 H 0.24 . 1 1236 . 110 ILE C C 175.9 . 1 1237 . 110 ILE CA C 59.7 . 1 1238 . 110 ILE CB C 42.2 . 1 1239 . 110 ILE CG1 C 27.0 . 1 1240 . 110 ILE CG2 C 17.8 . 1 1241 . 110 ILE CD1 C 13.6 . 1 1242 . 110 ILE N N 125.5 . 1 1243 . 111 THR H H 9.28 . 1 1244 . 111 THR HA H 4.90 . 1 1245 . 111 THR HB H 3.98 . 1 1246 . 111 THR HG2 H 0.45 . 1 1247 . 111 THR C C 173.1 . 1 1248 . 111 THR CA C 60.0 . 1 1249 . 111 THR CB C 68.5 . 1 1250 . 111 THR CG2 C 22.8 . 1 1251 . 111 THR N N 126.9 . 1 1252 . 112 VAL H H 9.15 . 1 1253 . 112 VAL HA H 3.89 . 1 1254 . 112 VAL HB H 1.77 . 1 1255 . 112 VAL HG1 H 0.61 . 1 1256 . 112 VAL HG2 H 0.61 . 1 1257 . 112 VAL C C 175.8 . 1 1258 . 112 VAL CA C 61.9 . 1 1259 . 112 VAL CB C 32.0 . 1 1260 . 112 VAL CG1 C 21.7 . 2 1261 . 112 VAL CG2 C 21.3 . 2 1262 . 112 VAL N N 127.7 . 1 1263 . 113 ILE H H 8.71 . 1 1264 . 113 ILE HA H 3.68 . 1 1265 . 113 ILE HB H 0.82 . 1 1266 . 113 ILE HG12 H 0.03 . 2 1267 . 113 ILE HG13 H -0.13 . 2 1268 . 113 ILE HG2 H 0.11 . 1 1269 . 113 ILE HD1 H -0.74 . 1 1270 . 113 ILE C C 176.0 . 1 1271 . 113 ILE CA C 59.6 . 1 1272 . 113 ILE CB C 37.4 . 1 1273 . 113 ILE CG1 C 26.3 . 1 1274 . 113 ILE CG2 C 17.8 . 1 1275 . 113 ILE CD1 C 11.4 . 1 1276 . 113 ILE N N 130.8 . 1 1277 . 114 GLU H H 8.38 . 1 1278 . 114 GLU HA H 4.08 . 1 1279 . 114 GLU HB2 H 1.97 . 2 1280 . 114 GLU HB3 H 1.75 . 2 1281 . 114 GLU HG2 H 2.05 . 2 1282 . 114 GLU HG3 H 1.99 . 2 1283 . 114 GLU C C 175.1 . 1 1284 . 114 GLU CA C 55.6 . 1 1285 . 114 GLU CB C 27.2 . 1 1286 . 114 GLU CG C 36.1 . 1 1287 . 114 GLU N N 128.3 . 1 1288 . 115 GLY H H 8.43 . 1 1289 . 115 GLY HA2 H 4.14 . 2 1290 . 115 GLY HA3 H 3.65 . 2 1291 . 115 GLY C C 181.1 . 1 1292 . 115 GLY CA C 44.4 . 1 1293 . 115 GLY N N 110.5 . 1 1294 . 116 LYS H H 7.90 . 1 1295 . 116 LYS HA H 4.90 . 1 1296 . 116 LYS HB2 H 1.53 . 1 1297 . 116 LYS HB3 H 1.53 . 1 1298 . 116 LYS HG2 H 1.37 . 2 1299 . 116 LYS HG3 H 1.07 . 2 1300 . 116 LYS HD2 H 1.56 . 1 1301 . 116 LYS HD3 H 1.56 . 1 1302 . 116 LYS HE2 H 2.80 . 1 1303 . 116 LYS HE3 H 2.80 . 1 1304 . 116 LYS C C 175.1 . 1 1305 . 116 LYS CA C 55.8 . 1 1306 . 116 LYS CB C 34.6 . 1 1307 . 116 LYS CG C 26.9 . 1 1308 . 116 LYS CD C 29.7 . 1 1309 . 116 LYS CE C 42.2 . 1 1310 . 116 LYS N N 118.4 . 1 1311 . 117 PHE H H 9.65 . 1 1312 . 117 PHE HA H 4.52 . 1 1313 . 117 PHE HB2 H 3.11 . 2 1314 . 117 PHE HB3 H 2.85 . 2 1315 . 117 PHE HD1 H 7.63 . 1 1316 . 117 PHE HD2 H 7.63 . 1 1317 . 117 PHE HE1 H 7.19 . 1 1318 . 117 PHE HE2 H 7.19 . 1 1319 . 117 PHE HZ H 7.28 . 1 1320 . 117 PHE C C 174.9 . 1 1321 . 117 PHE CA C 56.8 . 1 1322 . 117 PHE CB C 41.6 . 1 1323 . 117 PHE N N 125.2 . 1 1324 . 118 ARG H H 8.33 . 1 1325 . 118 ARG HA H 4.22 . 1 1326 . 118 ARG HB2 H 1.45 . 2 1327 . 118 ARG HB3 H 1.31 . 2 1328 . 118 ARG HG2 H 1.30 . 2 1329 . 118 ARG HG3 H 0.97 . 2 1330 . 118 ARG HD2 H 2.80 . 1 1331 . 118 ARG HD3 H 2.80 . 1 1332 . 118 ARG C C 175.6 . 1 1333 . 118 ARG CA C 56.5 . 1 1334 . 118 ARG CB C 29.6 . 1 1335 . 118 ARG CG C 26.5 . 1 1336 . 118 ARG CD C 43.4 . 1 1337 . 118 ARG N N 121.3 . 1 1338 . 119 GLY H H 8.25 . 1 1339 . 119 GLY HA2 H 4.90 . 2 1340 . 119 GLY HA3 H 3.85 . 2 1341 . 119 GLY C C 172.9 . 1 1342 . 119 GLY CA C 45.8 . 1 1343 . 119 GLY N N 108.2 . 1 1344 . 120 ASP H H 9.44 . 1 1345 . 120 ASP HA H 4.95 . 1 1346 . 120 ASP HB2 H 3.33 . 2 1347 . 120 ASP HB3 H 2.76 . 2 1348 . 120 ASP C C 175.8 . 1 1349 . 120 ASP CA C 53.0 . 1 1350 . 120 ASP CB C 42.8 . 1 1351 . 120 ASP N N 116.4 . 1 1352 . 121 THR H H 7.40 . 1 1353 . 121 THR HA H 4.86 . 1 1354 . 121 THR HB H 3.87 . 1 1355 . 121 THR HG2 H 1.46 . 1 1356 . 121 THR C C 174.4 . 1 1357 . 121 THR CA C 60.9 . 1 1358 . 121 THR CB C 73.4 . 1 1359 . 121 THR CG2 C 24.8 . 1 1360 . 121 THR N N 113.1 . 1 1361 . 122 PHE H H 8.95 . 1 1362 . 122 PHE HA H 5.52 . 1 1363 . 122 PHE HB2 H 3.07 . 2 1364 . 122 PHE HB3 H 2.58 . 2 1365 . 122 PHE HD1 H 7.19 . 1 1366 . 122 PHE HD2 H 7.19 . 1 1367 . 122 PHE HE1 H 7.25 . 1 1368 . 122 PHE HE2 H 7.25 . 1 1369 . 122 PHE HZ H 6.46 . 1 1370 . 122 PHE C C 174.5 . 1 1371 . 122 PHE CA C 57.6 . 1 1372 . 122 PHE CB C 44.0 . 1 1373 . 122 PHE N N 122.3 . 1 1374 . 123 PHE H H 9.61 . 1 1375 . 123 PHE HA H 4.09 . 1 1376 . 123 PHE HB2 H 2.05 . 2 1377 . 123 PHE HB3 H 1.97 . 2 1378 . 123 PHE HD1 H 7.01 . 1 1379 . 123 PHE HD2 H 7.01 . 1 1380 . 123 PHE CA C 55.6 . 1 1381 . 123 PHE CB C 41.0 . 1 1382 . 123 PHE N N 124.4 . 1 1383 . 124 PRO HA H 4.56 . 1 1384 . 124 PRO HB2 H 2.36 . 2 1385 . 124 PRO HB3 H 1.70 . 2 1386 . 124 PRO HG2 H 1.58 . 2 1387 . 124 PRO HG3 H 1.21 . 2 1388 . 124 PRO HD2 H 3.26 . 2 1389 . 124 PRO HD3 H 1.77 . 2 1390 . 124 PRO CA C 61.4 . 1 1391 . 124 PRO CB C 30.6 . 1 1392 . 124 PRO CG C 27.1 . 1 1393 . 124 PRO CD C 50.6 . 1 1394 . 125 PRO HA H 4.05 . 1 1395 . 125 PRO HB2 H 2.01 . 2 1396 . 125 PRO HB3 H 1.79 . 2 1397 . 125 PRO HG2 H 2.00 . 2 1398 . 125 PRO HG3 H 1.85 . 2 1399 . 125 PRO HD2 H 3.65 . 2 1400 . 125 PRO HD3 H 3.54 . 2 1401 . 125 PRO C C 176.1 . 1 1402 . 125 PRO CA C 62.9 . 1 1403 . 125 PRO CB C 32.1 . 1 1404 . 125 PRO CG C 27.5 . 1 1405 . 125 PRO CD C 49.5 . 1 1406 . 126 TYR H H 7.16 . 1 1407 . 126 TYR HA H 4.90 . 1 1408 . 126 TYR HB2 H 2.94 . 2 1409 . 126 TYR HB3 H 2.78 . 2 1410 . 126 TYR HD1 H 6.83 . 1 1411 . 126 TYR HD2 H 6.83 . 1 1412 . 126 TYR HE1 H 6.56 . 1 1413 . 126 TYR HE2 H 6.56 . 1 1414 . 126 TYR C C 174.1 . 1 1415 . 126 TYR CA C 55.6 . 1 1416 . 126 TYR CB C 39.7 . 1 1417 . 126 TYR CD1 C 133.6 . 1 1418 . 126 TYR CD2 C 133.6 . 1 1419 . 126 TYR CE1 C 117.1 . 1 1420 . 126 TYR CE2 C 117.1 . 1 1421 . 126 TYR N N 114.5 . 1 1422 . 127 THR H H 9.13 . 1 1423 . 127 THR HA H 4.73 . 1 1424 . 127 THR HB H 4.45 . 1 1425 . 127 THR HG2 H 1.22 . 1 1426 . 127 THR C C 175.3 . 1 1427 . 127 THR CA C 59.0 . 1 1428 . 127 THR CB C 71.2 . 1 1429 . 127 THR CG2 C 21.3 . 1 1430 . 127 THR N N 113.4 . 1 1431 . 128 PHE H H 8.84 . 1 1432 . 128 PHE HA H 4.99 . 1 1433 . 128 PHE HB2 H 3.62 . 2 1434 . 128 PHE HB3 H 3.04 . 2 1435 . 128 PHE HD1 H 7.35 . 1 1436 . 128 PHE HD2 H 7.35 . 1 1437 . 128 PHE C C 176.4 . 1 1438 . 128 PHE CA C 59.9 . 1 1439 . 128 PHE CB C 37.6 . 1 1440 . 128 PHE N N 121.9 . 1 1441 . 129 GLU H H 8.29 . 1 1442 . 129 GLU HA H 4.23 . 1 1443 . 129 GLU HB2 H 1.97 . 1 1444 . 129 GLU HB3 H 1.97 . 1 1445 . 129 GLU HG2 H 2.31 . 1 1446 . 129 GLU HG3 H 2.31 . 1 1447 . 129 GLU C C 177.5 . 1 1448 . 129 GLU CA C 58.9 . 1 1449 . 129 GLU CB C 29.6 . 1 1450 . 129 GLU CG C 36.9 . 1 1451 . 129 GLU N N 116.9 . 1 1452 . 130 ASP H H 7.39 . 1 1453 . 130 ASP HA H 4.66 . 1 1454 . 130 ASP HB2 H 2.64 . 2 1455 . 130 ASP HB3 H 2.29 . 2 1456 . 130 ASP C C 175.4 . 1 1457 . 130 ASP CA C 54.9 . 1 1458 . 130 ASP CB C 42.6 . 1 1459 . 130 ASP N N 115.1 . 1 1460 . 131 TRP H H 7.53 . 1 1461 . 131 TRP HA H 4.98 . 1 1462 . 131 TRP HB2 H 3.05 . 2 1463 . 131 TRP HB3 H 2.82 . 2 1464 . 131 TRP HD1 H 8.04 . 1 1465 . 131 TRP HE1 H 10.2 . 1 1466 . 131 TRP HE3 H 7.00 . 1 1467 . 131 TRP HZ2 H 7.57 . 1 1468 . 131 TRP HZ3 H 6.78 . 1 1469 . 131 TRP HH2 H 7.08 . 1 1470 . 131 TRP C C 174.0 . 1 1471 . 131 TRP CA C 55.8 . 1 1472 . 131 TRP CB C 33.6 . 1 1473 . 131 TRP CD1 C 129.3 . 1 1474 . 131 TRP CZ2 C 115.3 . 1 1475 . 131 TRP CZ3 C 120.6 . 1 1476 . 131 TRP CH2 C 124.1 . 1 1477 . 131 TRP N N 119.4 . 1 1478 . 131 TRP NE1 N 130.9 . 1 1479 . 132 GLU H H 9.52 . 1 1480 . 132 GLU HA H 4.69 . 1 1481 . 132 GLU HB2 H 1.91 . 1 1482 . 132 GLU HB3 H 1.91 . 1 1483 . 132 GLU HG2 H 2.10 . 2 1484 . 132 GLU HG3 H 2.04 . 2 1485 . 132 GLU C C 176.3 . 1 1486 . 132 GLU CA C 54.3 . 1 1487 . 132 GLU CB C 32.6 . 1 1488 . 132 GLU CG C 36.0 . 1 1489 . 132 GLU N N 121.1 . 1 1490 . 133 VAL H H 9.00 . 1 1491 . 133 VAL HA H 4.14 . 1 1492 . 133 VAL HB H 2.08 . 1 1493 . 133 VAL HG1 H 0.90 . 2 1494 . 133 VAL HG2 H 0.81 . 2 1495 . 133 VAL C C 175.7 . 1 1496 . 133 VAL CA C 63.1 . 1 1497 . 133 VAL CB C 30.9 . 1 1498 . 133 VAL CG1 C 21.4 . 2 1499 . 133 VAL CG2 C 21.9 . 2 1500 . 133 VAL N N 125.4 . 1 1501 . 134 ALA H H 9.27 . 1 1502 . 134 ALA HA H 4.37 . 1 1503 . 134 ALA HB H 1.20 . 1 1504 . 134 ALA C C 178.7 . 1 1505 . 134 ALA CA C 53.7 . 1 1506 . 134 ALA CB C 19.7 . 1 1507 . 134 ALA N N 134.6 . 1 1508 . 135 SER H H 7.73 . 1 1509 . 135 SER HA H 4.54 . 1 1510 . 135 SER HB2 H 4.00 . 2 1511 . 135 SER HB3 H 3.89 . 2 1512 . 135 SER C C 172.6 . 1 1513 . 135 SER CA C 58.0 . 1 1514 . 135 SER CB C 64.8 . 1 1515 . 135 SER N N 108.4 . 1 1516 . 136 SER H H 8.34 . 1 1517 . 136 SER HA H 5.16 . 1 1518 . 136 SER HB2 H 3.61 . 2 1519 . 136 SER HB3 H 3.46 . 2 1520 . 136 SER C C 173.7 . 1 1521 . 136 SER CA C 57.0 . 1 1522 . 136 SER CB C 63.7 . 1 1523 . 136 SER N N 117.2 . 1 1524 . 137 VAL H H 8.87 . 1 1525 . 137 VAL HA H 4.39 . 1 1526 . 137 VAL HB H 2.12 . 1 1527 . 137 VAL HG1 H 1.02 . 2 1528 . 137 VAL HG2 H 0.92 . 2 1529 . 137 VAL C C 174.6 . 1 1530 . 137 VAL CA C 61.3 . 1 1531 . 137 VAL CB C 36.1 . 1 1532 . 137 VAL CG1 C 21.3 . 2 1533 . 137 VAL CG2 C 22.2 . 2 1534 . 137 VAL N N 127.3 . 1 1535 . 138 GLU H H 8.80 . 1 1536 . 138 GLU HA H 4.16 . 1 1537 . 138 GLU HB2 H 1.89 . 1 1538 . 138 GLU HB3 H 1.89 . 1 1539 . 138 GLU HG2 H 2.27 . 2 1540 . 138 GLU HG3 H 2.22 . 2 1541 . 138 GLU C C 177.2 . 1 1542 . 138 GLU CA C 57.1 . 1 1543 . 138 GLU CB C 30.4 . 1 1544 . 138 GLU CG C 36.2 . 1 1545 . 138 GLU N N 128.0 . 1 1546 . 139 GLY H H 8.59 . 1 1547 . 139 GLY HA2 H 3.72 . 2 1548 . 139 GLY HA3 H 2.40 . 2 1549 . 139 GLY C C 173.5 . 1 1550 . 139 GLY CA C 44.6 . 1 1551 . 139 GLY N N 114.4 . 1 1552 . 140 LYS H H 8.29 . 1 1553 . 140 LYS HA H 4.21 . 1 1554 . 140 LYS HB2 H 1.76 . 1 1555 . 140 LYS HB3 H 1.76 . 1 1556 . 140 LYS HG2 H 1.47 . 2 1557 . 140 LYS HG3 H 1.40 . 2 1558 . 140 LYS HD2 H 1.69 . 1 1559 . 140 LYS HD3 H 1.69 . 1 1560 . 140 LYS HE2 H 3.02 . 1 1561 . 140 LYS HE3 H 3.02 . 1 1562 . 140 LYS C C 175.6 . 1 1563 . 140 LYS CA C 55.9 . 1 1564 . 140 LYS CB C 33.2 . 1 1565 . 140 LYS CG C 25.0 . 1 1566 . 140 LYS CD C 28.9 . 1 1567 . 140 LYS CE C 42.2 . 1 1568 . 140 LYS N N 125.0 . 1 1569 . 141 LEU H H 8.26 . 1 1570 . 141 LEU HA H 4.78 . 1 1571 . 141 LEU HB2 H 1.67 . 1 1572 . 141 LEU HB3 H 1.67 . 1 1573 . 141 LEU HG H 1.63 . 1 1574 . 141 LEU HD1 H 0.78 . 2 1575 . 141 LEU HD2 H 0.55 . 2 1576 . 141 LEU C C 177.4 . 1 1577 . 141 LEU CA C 53.9 . 1 1578 . 141 LEU CB C 41.9 . 1 1579 . 141 LEU CG C 27.0 . 1 1580 . 141 LEU CD1 C 25.8 . 2 1581 . 141 LEU CD2 C 22.8 . 2 1582 . 141 LEU N N 123.5 . 1 1583 . 142 ASP H H 8.82 . 1 1584 . 142 ASP HA H 4.51 . 1 1585 . 142 ASP HB2 H 3.04 . 1 1586 . 142 ASP HB3 H 3.04 . 1 1587 . 142 ASP C C 176.7 . 1 1588 . 142 ASP CA C 53.7 . 1 1589 . 142 ASP CB C 40.6 . 1 1590 . 142 ASP N N 120.8 . 1 1591 . 143 GLU H H 8.92 . 1 1592 . 143 GLU HA H 4.06 . 1 1593 . 143 GLU HB2 H 2.09 . 1 1594 . 143 GLU HB3 H 2.09 . 1 1595 . 143 GLU HG2 H 2.31 . 1 1596 . 143 GLU HG3 H 2.31 . 1 1597 . 143 GLU C C 177.5 . 1 1598 . 143 GLU CA C 59.4 . 1 1599 . 143 GLU CB C 29.2 . 1 1600 . 143 GLU CG C 36.6 . 1 1601 . 143 GLU N N 115.9 . 1 1602 . 144 LYS H H 7.97 . 1 1603 . 144 LYS HA H 4.51 . 1 1604 . 144 LYS HB2 H 1.85 . 1 1605 . 144 LYS HB3 H 1.85 . 1 1606 . 144 LYS HG2 H 1.47 . 1 1607 . 144 LYS HG3 H 1.47 . 1 1608 . 144 LYS HD2 H 1.67 . 1 1609 . 144 LYS HD3 H 1.67 . 1 1610 . 144 LYS HE2 H 2.99 . 1 1611 . 144 LYS HE3 H 2.99 . 1 1612 . 144 LYS C C 175.8 . 1 1613 . 144 LYS CA C 55.8 . 1 1614 . 144 LYS CB C 34.4 . 1 1615 . 144 LYS CG C 25.4 . 1 1616 . 144 LYS CD C 28.8 . 1 1617 . 144 LYS CE C 42.2 . 1 1618 . 144 LYS N N 115.0 . 1 1619 . 145 ASN H H 7.94 . 1 1620 . 145 ASN HA H 5.08 . 1 1621 . 145 ASN HB2 H 2.94 . 2 1622 . 145 ASN HB3 H 2.08 . 2 1623 . 145 ASN HD21 H 8.80 . 2 1624 . 145 ASN HD22 H 6.42 . 2 1625 . 145 ASN C C 173.8 . 1 1626 . 145 ASN CA C 52.6 . 1 1627 . 145 ASN CB C 41.2 . 1 1628 . 145 ASN N N 121.2 . 1 1629 . 145 ASN ND2 N 116.9 . 1 1630 . 146 THR H H 8.63 . 1 1631 . 146 THR HA H 4.59 . 1 1632 . 146 THR HB H 4.59 . 1 1633 . 146 THR HG2 H 1.17 . 1 1634 . 146 THR C C 174.2 . 1 1635 . 146 THR CA C 61.9 . 1 1636 . 146 THR CB C 69.8 . 1 1637 . 146 THR CG2 C 21.6 . 1 1638 . 146 THR N N 108.6 . 1 1639 . 147 ILE H H 6.74 . 1 1640 . 147 ILE HA H 4.68 . 1 1641 . 147 ILE HB H 1.52 . 1 1642 . 147 ILE HG12 H 1.67 . 2 1643 . 147 ILE HG13 H 1.13 . 2 1644 . 147 ILE HG2 H 0.96 . 1 1645 . 147 ILE HD1 H 0.93 . 1 1646 . 147 ILE CA C 57.6 . 1 1647 . 147 ILE CB C 41.7 . 1 1648 . 147 ILE CG1 C 27.2 . 1 1649 . 147 ILE CG2 C 18.0 . 1 1650 . 147 ILE CD1 C 14.8 . 1 1651 . 147 ILE N N 122.3 . 1 1652 . 148 PRO HA H 4.48 . 1 1653 . 148 PRO HB2 H 2.25 . 2 1654 . 148 PRO HB3 H 1.92 . 2 1655 . 148 PRO HG2 H 2.19 . 2 1656 . 148 PRO HG3 H 1.90 . 2 1657 . 148 PRO HD2 H 4.02 . 2 1658 . 148 PRO HD3 H 3.71 . 2 1659 . 148 PRO C C 173.7 . 1 1660 . 148 PRO CA C 63.4 . 1 1661 . 148 PRO CB C 31.5 . 1 1662 . 148 PRO CG C 27.8 . 1 1663 . 148 PRO CD C 52.0 . 1 1664 . 149 HIS H H 8.16 . 1 1665 . 149 HIS HA H 5.37 . 1 1666 . 149 HIS HB2 H 2.66 . 2 1667 . 149 HIS HB3 H 2.00 . 2 1668 . 149 HIS C C 172.9 . 1 1669 . 149 HIS CA C 54.7 . 1 1670 . 149 HIS CB C 30.6 . 1 1671 . 149 HIS N N 117.3 . 1 1672 . 150 THR H H 8.25 . 1 1673 . 150 THR HA H 4.37 . 1 1674 . 150 THR HB H 3.57 . 1 1675 . 150 THR HG2 H 0.92 . 1 1676 . 150 THR C C 172.4 . 1 1677 . 150 THR CA C 61.5 . 1 1678 . 150 THR CB C 72.4 . 1 1679 . 150 THR CG2 C 22.0 . 1 1680 . 150 THR N N 116.4 . 1 1681 . 151 PHE H H 9.26 . 1 1682 . 151 PHE HA H 5.00 . 1 1683 . 151 PHE HB2 H 2.96 . 2 1684 . 151 PHE HB3 H 2.87 . 2 1685 . 151 PHE HD1 H 6.82 . 1 1686 . 151 PHE HD2 H 6.82 . 1 1687 . 151 PHE HE1 H 7.04 . 1 1688 . 151 PHE HE2 H 7.04 . 1 1689 . 151 PHE HZ H 7.22 . 1 1690 . 151 PHE C C 176.0 . 1 1691 . 151 PHE CA C 57.2 . 1 1692 . 151 PHE CB C 39.0 . 1 1693 . 151 PHE N N 124.0 . 1 1694 . 152 LEU H H 10.08 . 1 1695 . 152 LEU HA H 5.36 . 1 1696 . 152 LEU HB2 H 1.84 . 2 1697 . 152 LEU HB3 H 1.45 . 2 1698 . 152 LEU HG H 1.61 . 1 1699 . 152 LEU HD1 H 0.95 . 1 1700 . 152 LEU HD2 H 0.95 . 1 1701 . 152 LEU C C 177.0 . 1 1702 . 152 LEU CA C 54.1 . 1 1703 . 152 LEU CB C 46.6 . 1 1704 . 152 LEU CG C 27.3 . 1 1705 . 152 LEU CD1 C 25.9 . 2 1706 . 152 LEU CD2 C 24.5 . 2 1707 . 152 LEU N N 127.5 . 1 1708 . 153 HIS H H 8.62 . 1 1709 . 153 HIS HA H 5.51 . 1 1710 . 153 HIS HB2 H 3.30 . 2 1711 . 153 HIS HB3 H 2.83 . 2 1712 . 153 HIS C C 173.9 . 1 1713 . 153 HIS CA C 53.6 . 1 1714 . 153 HIS CB C 33.3 . 1 1715 . 153 HIS N N 123.9 . 1 1716 . 154 LEU H H 9.54 . 1 1717 . 154 LEU HA H 5.46 . 1 1718 . 154 LEU HB2 H 1.53 . 2 1719 . 154 LEU HB3 H 1.28 . 2 1720 . 154 LEU HG H 1.52 . 1 1721 . 154 LEU HD1 H 0.76 . 2 1722 . 154 LEU HD2 H 0.57 . 2 1723 . 154 LEU C C 175.5 . 1 1724 . 154 LEU CA C 53.3 . 1 1725 . 154 LEU CB C 44.7 . 1 1726 . 154 LEU CG C 28.6 . 1 1727 . 154 LEU CD1 C 26.3 . 2 1728 . 154 LEU CD2 C 26.9 . 2 1729 . 154 LEU N N 128.6 . 1 1730 . 155 ILE H H 9.34 . 1 1731 . 155 ILE HA H 4.66 . 1 1732 . 155 ILE HB H 1.85 . 1 1733 . 155 ILE HG12 H 1.17 . 2 1734 . 155 ILE HG13 H 0.88 . 2 1735 . 155 ILE HG2 H 0.84 . 1 1736 . 155 ILE HD1 H 0.64 . 1 1737 . 155 ILE C C 176.0 . 1 1738 . 155 ILE CA C 59.9 . 1 1739 . 155 ILE CB C 40.8 . 1 1740 . 155 ILE CG1 C 27.0 . 1 1741 . 155 ILE CG2 C 17.7 . 1 1742 . 155 ILE CD1 C 13.1 . 1 1743 . 155 ILE N N 119.3 . 1 1744 . 156 ARG H H 8.15 . 1 1745 . 156 ARG HA H 3.44 . 1 1746 . 156 ARG HB2 H 1.45 . 1 1747 . 156 ARG HB3 H 1.45 . 1 1748 . 156 ARG HG2 H 1.12 . 2 1749 . 156 ARG HG3 H 0.94 . 2 1750 . 156 ARG HD2 H 2.71 . 1 1751 . 156 ARG HD3 H 2.71 . 1 1752 . 156 ARG HE H 6.75 . 1 1753 . 156 ARG C C 176.9 . 1 1754 . 156 ARG CA C 58.2 . 1 1755 . 156 ARG CB C 29.8 . 1 1756 . 156 ARG CG C 26.8 . 1 1757 . 156 ARG CD C 42.2 . 1 1758 . 156 ARG N N 127.5 . 1 1759 . 156 ARG NE N 81.6 . 1 1760 . 157 LYS H H 7.86 . 1 1761 . 157 LYS HA H 4.11 . 1 1762 . 157 LYS HB2 H 1.70 . 2 1763 . 157 LYS HB3 H 1.36 . 2 1764 . 157 LYS HG2 H 1.37 . 2 1765 . 157 LYS HG3 H 1.27 . 2 1766 . 157 LYS HD2 H 1.59 . 1 1767 . 157 LYS HD3 H 1.59 . 1 1768 . 157 LYS HE2 H 2.90 . 2 1769 . 157 LYS HE3 H 2.84 . 2 1770 . 157 LYS C C 175.6 . 1 1771 . 157 LYS CA C 57.4 . 1 1772 . 157 LYS CB C 32.9 . 1 1773 . 157 LYS CG C 25.8 . 1 1774 . 157 LYS CD C 29.5 . 1 1775 . 157 LYS CE C 42.0 . 1 1776 . 157 LYS N N 126.4 . 1 1777 . 158 LYS H H 8.00 . 1 1778 . 158 LYS HA H 4.12 . 1 1779 . 158 LYS HB2 H 1.77 . 2 1780 . 158 LYS HB3 H 1.62 . 2 1781 . 158 LYS HG2 H 1.32 . 1 1782 . 158 LYS HG3 H 1.32 . 1 1783 . 158 LYS HD2 H 1.63 . 1 1784 . 158 LYS HD3 H 1.63 . 1 1785 . 158 LYS HE2 H 2.96 . 1 1786 . 158 LYS HE3 H 2.96 . 1 1787 . 158 LYS CA C 57.3 . 1 1788 . 158 LYS CB C 34.0 . 1 1789 . 158 LYS CG C 24.7 . 1 1790 . 158 LYS CD C 29.2 . 1 1791 . 158 LYS CE C 42.2 . 1 1792 . 158 LYS N N 129.2 . 1 stop_ save_