data_16822 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Bacillus anthracis dihydrofolate reductase ; _BMRB_accession_number 16822 _BMRB_flat_file_name bmr16822.str _Entry_type original _Submission_date 2010-04-01 _Accession_date 2010-04-01 _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 deshmukh lalit . . 2 vinogradova olga . . 3 beierlein jennifer M. . 4 frey kathleen M. . 5 anderson amy C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 622 "13C chemical shifts" 581 "15N chemical shifts" 149 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit assembly name' 2010-05-18 update BMRB 'complete entry citation' 2010-04-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The solution structure of Bacillus anthracis dihydrofolate reductase yields insight into the analysis of structure-activity relationships for novel inhibitors.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19323450 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Beierlein Jennifer M. . 2 Deshmukh Lalit . . 3 Frey Kathleen M. . 4 Vinogradova Olga . . 5 Anderson Amy C. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 48 _Journal_issue 19 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4100 _Page_last 4108 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Bacillus anthracis dihydrofolate reductase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DHFR $DHFR NAP $entity_NAP N22 $entity_N22 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DHFR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DHFR _Molecular_mass 19149.008 _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 162 _Mol_residue_sequence ; MIVSFMVAMDENRVIGKDNN LPWRLPSELQYVKKTTMGHP LIMGRKNYEAIGRPLPGRRN IIVTRNEGYHVEGCEVAHSV EEVFELCKNEEEIFIFGGAQ IYDLFLPYVDKLYITKIHHA FEGDTFFPEMDMTNWKEVFV EKGLTDEKNPYTYYYHVYEK QQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ILE 3 VAL 4 SER 5 PHE 6 MET 7 VAL 8 ALA 9 MET 10 ASP 11 GLU 12 ASN 13 ARG 14 VAL 15 ILE 16 GLY 17 LYS 18 ASP 19 ASN 20 ASN 21 LEU 22 PRO 23 TRP 24 ARG 25 LEU 26 PRO 27 SER 28 GLU 29 LEU 30 GLN 31 TYR 32 VAL 33 LYS 34 LYS 35 THR 36 THR 37 MET 38 GLY 39 HIS 40 PRO 41 LEU 42 ILE 43 MET 44 GLY 45 ARG 46 LYS 47 ASN 48 TYR 49 GLU 50 ALA 51 ILE 52 GLY 53 ARG 54 PRO 55 LEU 56 PRO 57 GLY 58 ARG 59 ARG 60 ASN 61 ILE 62 ILE 63 VAL 64 THR 65 ARG 66 ASN 67 GLU 68 GLY 69 TYR 70 HIS 71 VAL 72 GLU 73 GLY 74 CYS 75 GLU 76 VAL 77 ALA 78 HIS 79 SER 80 VAL 81 GLU 82 GLU 83 VAL 84 PHE 85 GLU 86 LEU 87 CYS 88 LYS 89 ASN 90 GLU 91 GLU 92 GLU 93 ILE 94 PHE 95 ILE 96 PHE 97 GLY 98 GLY 99 ALA 100 GLN 101 ILE 102 TYR 103 ASP 104 LEU 105 PHE 106 LEU 107 PRO 108 TYR 109 VAL 110 ASP 111 LYS 112 LEU 113 TYR 114 ILE 115 THR 116 LYS 117 ILE 118 HIS 119 HIS 120 ALA 121 PHE 122 GLU 123 GLY 124 ASP 125 THR 126 PHE 127 PHE 128 PRO 129 GLU 130 MET 131 ASP 132 MET 133 THR 134 ASN 135 TRP 136 LYS 137 GLU 138 VAL 139 PHE 140 VAL 141 GLU 142 LYS 143 GLY 144 LEU 145 THR 146 ASP 147 GLU 148 LYS 149 ASN 150 PRO 151 TYR 152 THR 153 TYR 154 TYR 155 TYR 156 HIS 157 VAL 158 TYR 159 GLU 160 LYS 161 GLN 162 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 2KGK "Solution Structure Of Bacillus Anthracis Dihydrofolate Reductase" 100.00 172 100.00 100.00 4.57e-116 PDB 2QK8 "Crystal Structure Of The Anthrax Drug Target, Bacillus Anthracis Dihydrofolate Reductase" 100.00 162 100.00 100.00 3.14e-116 PDB 3DAT "Crystal Structure Of The Ternary Mtx Nadph Complex Of Bacillus Anthracis Dihydrofolate Reductase" 100.00 162 100.00 100.00 3.14e-116 PDB 3E0B "Bacillus Anthracis Dihydrofolate Reductase Complexed With Nadph And 2, 4-diamino-5-(3-(2,5-dimethoxyphenyl)prop-1-ynyl)-6-ethyl" 100.00 166 99.38 99.38 5.72e-115 PDB 3FL8 "Crystal Structure Of B. Anthracis Dihydrofolate Reductase (Dhfr) With Rab1, A Tmp-Dihydrophthalazine Derivative" 100.00 166 100.00 100.00 4.43e-116 PDB 3FL9 "Crystal Structure Of B. Anthracis Dihydrofolate Reductase (Dhfr) With Trimethoprim" 100.00 166 100.00 100.00 4.43e-116 PDB 3JVX "Crystal Structure Of Bacillus Anthracis Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-(3-(3,4,5-trimethoxyphen" 100.00 168 99.38 99.38 5.49e-115 PDB 3JW3 "Crystal Structure Of Bacillus Anthracis (f96i) Dihydrofolate Reductase Complexed With Nadph And Trimethoprim" 100.00 168 98.77 98.77 4.10e-114 PDB 3JW5 "Crystal Structure Of Bacillus Anthracis (y102f) Dihydrofolate Reductase Complexed With Nadph And Trimethoprim" 100.00 168 98.77 99.38 1.64e-114 PDB 3JWC "Crystal Structure Of Bacillus Anthracis (y102f) Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-(3-(3,4,5- Trime" 100.00 168 98.77 99.38 1.64e-114 PDB 3JWF "Crystal Structure Of Bacillus Anthracis (y102f) Dihydrofolate Reductase Complexed With Nadph And (r)-2,4-diamino-5-(3-hydroxy-3" 100.00 168 98.77 99.38 1.64e-114 PDB 3JWK "Crystal Structure Of Bacillus Anthracis (y102f) Dihydrofolate Reductase Complexed With Nadph And (s)-2,4-diamino-5-(3-methoxy-3" 100.00 168 98.77 99.38 1.64e-114 PDB 3JWM "Crystal Structure Of Bacillus Anthracis Dihydrofolate Reductase Complexed With Nadph And (s)-2,4-diamino-5-(3-methoxy-3-(3,4,5-" 100.00 168 99.38 99.38 5.49e-115 PDB 3S9U "Bacillus Anthracis Dihydrofolate Reductase Bound To Propargyl-Linked Tmp Analog, Ucp120j" 100.00 165 99.38 99.38 5.06e-115 PDB 3SA1 "Bacuills Anthracis Dihydrofolate Reductase Bound Propargyl-Linked Tmp Analog, Ucp1021" 100.00 165 99.38 99.38 5.06e-115 PDB 3SA2 "Bacuills Anthracis Dihydrofolate Reductase Bound Propargyl-Linked Tmp Analog, Ucp1014" 100.00 165 99.38 99.38 5.06e-115 PDB 3SAI "Bacuills Anthracis Dihydrofolate Reductase Bound To Propargyl-Linked Tmp Analog, Ucp1015" 100.00 165 99.38 99.38 5.06e-115 PDB 4ELB "Structure-activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors Of B. Anthracis Dihydrofolate Reductase" 100.00 166 100.00 100.00 4.43e-116 PDB 4ELE "Structure-activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors Of B. Anthracis Dihydrofolate Reductase" 100.00 166 100.00 100.00 4.43e-116 PDB 4ELF "Structure-activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors Of B. Anthracis Dihydrofolate Reductase" 100.00 166 100.00 100.00 4.43e-116 PDB 4ELG "Structure-activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors Of B. Anthracis Dihydrofolate Reductase" 100.00 166 100.00 100.00 4.43e-116 PDB 4ELH "Structure-activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors Of B. Anthracis Dihydrofolate Reductase" 100.00 166 100.00 100.00 4.43e-116 DBJ BAL17957 "dihydrofolate reductase [Bacillus cereus NC7401]" 100.00 162 100.00 100.00 3.14e-116 DBJ BAR77036 "dihydrofolate reductase [Bacillus anthracis]" 100.00 185 100.00 100.00 3.25e-116 DBJ BAR84614 "dihydrofolate reductase [Bacillus thuringiensis serovar tolworthi]" 100.00 162 98.15 99.38 1.36e-114 DBJ GAE38630 "dihydrofolate reductase [Bacillus weihenstephanensis NBRC 101238 = DSM 11821]" 100.00 162 98.77 98.77 1.73e-114 DBJ GAE97667 "dihydrofolate reductase [Bacillus anthracis CZC5]" 100.00 162 100.00 100.00 3.14e-116 EMBL CCW07550 "Dihydrofolate reductase [Bacillus sp. GeD10]" 100.00 162 98.15 99.38 1.36e-114 EMBL CDN35653 "unnamed protein product [Bacillus thuringiensis DB27]" 100.00 162 98.15 99.38 1.85e-114 EMBL CGF82795 "dihydrofolate reductase [Streptococcus pneumoniae]" 100.00 162 97.53 98.77 1.54e-113 EMBL CGG65241 "dihydrofolate reductase [Streptococcus pneumoniae]" 100.00 162 98.77 99.38 3.59e-115 EMBL CIZ56348 "dihydrofolate reductase [Streptococcus pneumoniae]" 100.00 162 97.53 98.77 1.54e-113 GB AAP09158 "Dihydrofolate reductase [Bacillus cereus ATCC 14579]" 100.00 162 98.15 99.38 1.36e-114 GB AAP26114 "dihydrofolate reductase [Bacillus anthracis str. Ames]" 100.00 162 100.00 100.00 3.14e-116 GB AAS41186 "dihydrofolate reductase [Bacillus cereus ATCC 10987]" 100.00 162 98.15 99.38 1.98e-114 GB AAT31357 "dihydrofolate reductase [Bacillus anthracis str. 'Ames Ancestor']" 100.00 162 100.00 100.00 3.14e-116 GB AAT40581 "dihydrofolate reductase [Bacillus anthracis]" 100.00 162 100.00 100.00 3.14e-116 REF NP_831957 "dihydrofolate reductase [Bacillus cereus ATCC 14579]" 100.00 162 98.15 99.38 1.36e-114 REF NP_844628 "dihydrofolate reductase [Bacillus anthracis str. Ames]" 100.00 162 100.00 100.00 3.14e-116 REF WP_000637196 "MULTISPECIES: dihydrofolate reductase [Bacillus cereus group]" 100.00 162 99.38 100.00 5.42e-116 REF WP_000637197 "dihydrofolate reductase [Bacillus cereus]" 100.00 162 99.38 100.00 4.65e-116 REF WP_000637198 "MULTISPECIES: dihydrofolate reductase [Bacillus cereus group]" 100.00 162 100.00 100.00 3.14e-116 stop_ save_ ############# # Ligands # ############# save_NAP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _BMRB_code NAP _PDB_code NAP _Molecular_mass 743.405 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons 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 . -1 . ? 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 . 1 . ? 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 . ? 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 . ? H4N H4N 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 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 ? ? DOUB 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 ? ? DOUB C4N C5N ? ? SING C4N H4N ? ? SING 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_ save_N22 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine _BMRB_code N22 _PDB_code N22 _Molecular_mass 312.366 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C8 C8 C . 0 . ? C7 C7 C . 0 . ? C5 C5 C . 0 . ? N4 N4 N . 0 . ? C3 C3 C . 0 . ? N8 N8 N . 0 . ? N2 N2 N . 0 . ? C1 C1 C . 0 . ? N7 N7 N . 0 . ? C6 C6 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C13 C13 C . 0 . ? C18 C18 C . 0 . ? C17 C17 C . 0 . ? O2 O2 O . 0 . ? C4 C4 C . 0 . ? C16 C16 C . 0 . ? C15 C15 C . 0 . ? C14 C14 C . 0 . ? O10 O10 O . 0 . ? C2 C2 C . 0 . ? H8 H8 H . 0 . ? H8A H8A H . 0 . ? H8B H8B H . 0 . ? H7 H7 H . 0 . ? H7A H7A H . 0 . ? HN8 HN8 H . 0 . ? HN8A HN8A H . 0 . ? HN7 HN7 H . 0 . ? HN7A HN7A H . 0 . ? H11 H11 H . 0 . ? H11A H11A H . 0 . ? H18 H18 H . 0 . ? H4 H4 H . 0 . ? H4A H4A H . 0 . ? H4B H4B H . 0 . ? H16 H16 H . 0 . ? H15 H15 H . 0 . ? H2 H2 H . 0 . ? H2A H2A H . 0 . ? H2B H2B H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C8 C7 ? ? SING C7 C5 ? ? DOUB C5 N4 ? ? SING C5 C6 ? ? SING N4 C3 ? ? SING C3 N8 ? ? DOUB C3 N2 ? ? SING N2 C1 ? ? SING C1 N7 ? ? DOUB C1 C6 ? ? SING C6 C9 ? ? TRIP C9 C10 ? ? SING C10 C11 ? ? SING C11 C13 ? ? DOUB C13 C18 ? ? SING C13 C14 ? ? SING C18 C17 ? ? SING C17 O2 ? ? DOUB C17 C16 ? ? SING O2 C4 ? ? SING C16 C15 ? ? DOUB C15 C14 ? ? SING C14 O10 ? ? SING O10 C2 ? ? SING C8 H8 ? ? SING C8 H8A ? ? SING C8 H8B ? ? SING C7 H7 ? ? SING C7 H7A ? ? SING N8 HN8 ? ? SING N8 HN8A ? ? SING N7 HN7 ? ? SING N7 HN7A ? ? SING C11 H11 ? ? SING C11 H11A ? ? SING C18 H18 ? ? SING C4 H4 ? ? SING C4 H4A ? ? SING C4 H4B ? ? SING C16 H16 ? ? SING C15 H15 ? ? SING C2 H2 ? ? SING C2 H2A ? ? SING C2 H2B ? ? 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 'anthrax bacteria' 1392 Bacteria . Bacillus anthracis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $DHFR 'recombinant technology' . Escherichia coli . 'pET 41' 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 $DHFR 1 mM '[U-100% 13C; U-100% 15N]' $entity_N22 2 mM 'natural abundance' $entity_NAP 2 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' TES 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.20 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144954 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.10132900 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HCCH-TOCSY' '3D HNCA' '3D HBHA(CO)NH' '3D C(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DHFR _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 1 MET HA H 3.965 0.020 1 2 1 1 MET C C 171.317 0.300 1 3 1 1 MET CA C 55.358 0.300 1 4 1 1 MET CB C 33.653 0.300 1 5 1 1 MET CG C 30.239 0.300 1 6 2 2 ILE H H 8.168 0.020 1 7 2 2 ILE HA H 4.362 0.020 1 8 2 2 ILE HB H 1.713 0.020 1 9 2 2 ILE HG12 H 1.119 0.020 2 10 2 2 ILE HG13 H 1.606 0.020 2 11 2 2 ILE C C 174.782 0.300 1 12 2 2 ILE CA C 55.602 0.300 1 13 2 2 ILE CB C 39.600 0.300 1 14 2 2 ILE CD1 C 13.080 0.300 1 15 2 2 ILE CG1 C 27.213 0.300 1 16 2 2 ILE CG2 C 17.314 0.300 1 17 2 2 ILE N N 127.561 0.300 1 18 3 3 VAL H H 10.034 0.020 1 19 3 3 VAL HA H 4.110 0.020 1 20 3 3 VAL HB H 2.660 0.020 1 21 3 3 VAL C C 175.029 0.300 1 22 3 3 VAL CA C 62.590 0.300 1 23 3 3 VAL CB C 31.130 0.300 1 24 3 3 VAL CG1 C 21.700 0.300 2 25 3 3 VAL N N 129.144 0.300 1 26 4 4 SER H H 8.930 0.020 1 27 4 4 SER HA H 5.977 0.020 1 28 4 4 SER HB2 H 3.252 0.020 2 29 4 4 SER HB3 H 3.672 0.020 2 30 4 4 SER C C 174.762 0.300 1 31 4 4 SER CA C 56.400 0.300 1 32 4 4 SER CB C 64.090 0.300 1 33 4 4 SER N N 127.470 0.300 1 34 5 5 PHE H H 9.295 0.020 1 35 5 5 PHE HA H 5.795 0.020 1 36 5 5 PHE HB2 H 3.584 0.020 2 37 5 5 PHE HB3 H 3.008 0.020 2 38 5 5 PHE HD1 H 7.171 0.020 3 39 5 5 PHE HD2 H 7.171 0.020 3 40 5 5 PHE HE1 H 7.271 0.020 3 41 5 5 PHE HE2 H 7.271 0.020 3 42 5 5 PHE C C 175.369 0.300 1 43 5 5 PHE CA C 53.800 0.300 1 44 5 5 PHE CB C 40.471 0.300 1 45 5 5 PHE N N 123.840 0.300 1 46 6 6 MET H H 8.901 0.020 1 47 6 6 MET HA H 6.109 0.020 1 48 6 6 MET HB2 H 2.135 0.020 2 49 6 6 MET HB3 H 2.356 0.020 2 50 6 6 MET HG2 H 2.902 0.020 2 51 6 6 MET HG3 H 2.864 0.020 2 52 6 6 MET C C 174.696 0.300 1 53 6 6 MET CA C 54.500 0.300 1 54 6 6 MET CB C 35.523 0.300 1 55 6 6 MET CG C 31.865 0.300 1 56 6 6 MET N N 122.335 0.300 1 57 7 7 VAL H H 9.179 0.020 1 58 7 7 VAL HA H 4.743 0.020 1 59 7 7 VAL HB H 1.482 0.020 1 60 7 7 VAL C C 171.264 0.300 1 61 7 7 VAL CA C 60.561 0.300 1 62 7 7 VAL CB C 36.011 0.300 1 63 7 7 VAL CG1 C 22.273 0.300 2 64 7 7 VAL CG2 C 18.771 0.300 2 65 7 7 VAL N N 133.338 0.300 1 66 8 8 ALA H H 9.578 0.020 1 67 8 8 ALA HA H 5.363 0.020 1 68 8 8 ALA HB H 1.270 0.020 1 69 8 8 ALA C C 174.359 0.300 1 70 8 8 ALA CA C 50.399 0.300 1 71 8 8 ALA CB C 20.484 0.300 1 72 8 8 ALA N N 131.237 0.300 1 73 9 9 MET H H 9.069 0.020 1 74 9 9 MET HA H 5.725 0.020 1 75 9 9 MET HB2 H 1.597 0.020 2 76 9 9 MET HB3 H 1.801 0.020 2 77 9 9 MET HG2 H 2.189 0.020 2 78 9 9 MET HG3 H 2.589 0.020 2 79 9 9 MET C C 172.940 0.300 1 80 9 9 MET CA C 52.757 0.300 1 81 9 9 MET CB C 37.880 0.300 1 82 9 9 MET CG C 30.158 0.300 1 83 9 9 MET N N 116.776 0.300 1 84 10 10 ASP H H 8.059 0.020 1 85 10 10 ASP HA H 5.349 0.020 1 86 10 10 ASP HB2 H 4.278 0.020 2 87 10 10 ASP HB3 H 2.657 0.020 2 88 10 10 ASP C C 179.361 0.300 1 89 10 10 ASP CA C 51.863 0.300 1 90 10 10 ASP CB C 41.620 0.300 1 91 10 10 ASP N N 121.793 0.300 1 92 11 11 GLU H H 7.493 0.020 1 93 11 11 GLU HA H 4.095 0.020 1 94 11 11 GLU C C 176.932 0.300 1 95 11 11 GLU CA C 58.800 0.300 1 96 11 11 GLU CB C 30.234 0.300 1 97 11 11 GLU CG C 35.360 0.300 1 98 11 11 GLU N N 114.495 0.300 1 99 12 12 ASN H H 9.152 0.020 1 100 12 12 ASN HA H 5.123 0.020 1 101 12 12 ASN HB2 H 3.059 0.020 2 102 12 12 ASN HB3 H 3.144 0.020 2 103 12 12 ASN HD21 H 7.204 0.020 2 104 12 12 ASN HD22 H 6.766 0.020 2 105 12 12 ASN C C 174.001 0.300 1 106 12 12 ASN CA C 52.594 0.300 1 107 12 12 ASN CB C 39.766 0.300 1 108 12 12 ASN N N 118.635 0.300 1 109 12 12 ASN ND2 N 111.578 0.300 1 110 13 13 ARG H H 8.018 0.020 1 111 13 13 ARG HA H 4.094 0.020 1 112 13 13 ARG C C 175.211 0.300 1 113 13 13 ARG CA C 58.447 0.300 1 114 13 13 ARG CB C 27.963 0.300 1 115 13 13 ARG CD C 43.571 0.300 1 116 13 13 ARG N N 109.398 0.300 1 117 14 14 VAL H H 9.189 0.020 1 118 14 14 VAL HA H 3.525 0.020 1 119 14 14 VAL HB H 2.366 0.020 1 120 14 14 VAL C C 177.413 0.300 1 121 14 14 VAL CA C 64.849 0.300 1 122 14 14 VAL CB C 32.017 0.300 1 123 14 14 VAL CG1 C 23.313 0.300 2 124 14 14 VAL CG2 C 24.896 0.300 2 125 14 14 VAL N N 123.394 0.300 1 126 15 15 ILE H H 8.460 0.020 1 127 15 15 ILE HA H 5.010 0.020 1 128 15 15 ILE HB H 2.406 0.020 1 129 15 15 ILE HD1 H 1.055 0.020 1 130 15 15 ILE HG12 H 1.015 0.020 2 131 15 15 ILE HG13 H 0.711 0.020 2 132 15 15 ILE HG2 H 1.095 0.020 1 133 15 15 ILE C C 175.133 0.300 1 134 15 15 ILE CA C 60.236 0.300 1 135 15 15 ILE CB C 40.157 0.300 1 136 15 15 ILE CD1 C 13.770 0.300 1 137 15 15 ILE CG1 C 28.600 0.300 1 138 15 15 ILE CG2 C 17.801 0.300 1 139 15 15 ILE N N 113.677 0.300 1 140 16 16 GLY H H 7.157 0.020 1 141 16 16 GLY HA2 H 3.903 0.020 2 142 16 16 GLY HA3 H 3.140 0.020 2 143 16 16 GLY C C 175.817 0.300 1 144 16 16 GLY CA C 45.478 0.300 1 145 16 16 GLY N N 105.005 0.300 1 146 17 17 LYS H H 8.425 0.020 1 147 17 17 LYS HA H 4.362 0.020 1 148 17 17 LYS HB2 H 1.417 0.020 2 149 17 17 LYS HB3 H 1.860 0.020 2 150 17 17 LYS HD2 H 1.616 0.020 2 151 17 17 LYS HD3 H 1.383 0.020 2 152 17 17 LYS HE2 H 2.940 0.020 2 153 17 17 LYS HE3 H 2.917 0.020 2 154 17 17 LYS HG2 H 1.228 0.020 2 155 17 17 LYS HG3 H 1.162 0.020 2 156 17 17 LYS C C 175.329 0.300 1 157 17 17 LYS CA C 55.683 0.300 1 158 17 17 LYS CB C 35.510 0.300 1 159 17 17 LYS CD C 28.532 0.300 1 160 17 17 LYS CE C 42.108 0.300 1 161 17 17 LYS CG C 25.036 0.300 1 162 17 17 LYS N N 120.771 0.300 1 163 18 18 ASP H H 10.411 0.020 1 164 18 18 ASP HA H 4.262 0.020 1 165 18 18 ASP HB2 H 2.489 0.020 2 166 18 18 ASP HB3 H 2.821 0.020 2 167 18 18 ASP C C 175.050 0.300 1 168 18 18 ASP CA C 55.846 0.300 1 169 18 18 ASP CB C 39.181 0.300 1 170 18 18 ASP N N 131.514 0.300 1 171 19 19 ASN H H 9.620 0.020 1 172 19 19 ASN HA H 4.140 0.020 1 173 19 19 ASN HB2 H 3.034 0.020 2 174 19 19 ASN HB3 H 2.782 0.020 2 175 19 19 ASN C C 177.927 0.300 1 176 19 19 ASN CA C 54.464 0.300 1 177 19 19 ASN CB C 37.880 0.300 1 178 19 19 ASN N N 112.511 0.300 1 179 23 23 TRP H H 10.030 0.020 1 180 23 23 TRP HE1 H 9.849 0.020 1 181 23 23 TRP HZ3 H 6.556 0.020 1 182 23 23 TRP NE1 N 129.962 0.300 1 183 26 26 PRO HA H 4.334 0.020 1 184 26 26 PRO HB2 H 2.087 0.020 2 185 26 26 PRO HB3 H 2.471 0.020 2 186 26 26 PRO HD2 H 4.099 0.020 2 187 26 26 PRO HD3 H 3.410 0.020 2 188 26 26 PRO HG2 H 2.020 0.020 2 189 26 26 PRO HG3 H 2.113 0.020 2 190 26 26 PRO C C 179.758 0.300 1 191 26 26 PRO CA C 65.438 0.300 1 192 26 26 PRO CB C 31.621 0.300 1 193 26 26 PRO CD C 50.887 0.300 1 194 26 26 PRO CG C 27.879 0.300 1 195 27 27 SER H H 10.114 0.020 1 196 27 27 SER HA H 4.196 0.020 1 197 27 27 SER C C 177.175 0.300 1 198 27 27 SER CA C 61.780 0.300 1 199 27 27 SER CB C 62.473 0.300 1 200 27 27 SER N N 115.439 0.300 1 201 28 28 GLU H H 7.217 0.020 1 202 28 28 GLU HA H 5.010 0.020 1 203 28 28 GLU HB2 H 2.661 0.020 2 204 28 28 GLU HB3 H 1.500 0.020 2 205 28 28 GLU HG2 H 2.965 0.020 2 206 28 28 GLU HG3 H 2.682 0.020 2 207 28 28 GLU C C 179.173 0.300 1 208 28 28 GLU CA C 59.179 0.300 1 209 28 28 GLU CB C 31.621 0.300 1 210 28 28 GLU CG C 38.775 0.300 1 211 28 28 GLU N N 125.307 0.300 1 212 29 29 LEU H H 7.381 0.020 1 213 29 29 LEU HA H 4.061 0.020 1 214 29 29 LEU HB2 H 1.609 0.020 2 215 29 29 LEU HB3 H 1.938 0.020 2 216 29 29 LEU HD1 H 0.892 0.020 1 217 29 29 LEU HD2 H 0.864 0.020 1 218 29 29 LEU HG H 1.611 0.020 1 219 29 29 LEU C C 179.271 0.300 1 220 29 29 LEU CA C 57.634 0.300 1 221 29 29 LEU CB C 41.047 0.300 1 222 29 29 LEU CD1 C 24.874 0.300 2 223 29 29 LEU CD2 C 23.700 0.300 2 224 29 29 LEU CG C 27.719 0.300 1 225 29 29 LEU N N 116.795 0.300 1 226 30 30 GLN H H 7.731 0.020 1 227 30 30 GLN HA H 4.024 0.020 1 228 30 30 GLN HB2 H 2.256 0.020 2 229 30 30 GLN HB3 H 2.381 0.020 2 230 30 30 GLN HE21 H 7.320 0.020 2 231 30 30 GLN HE22 H 6.529 0.020 2 232 30 30 GLN C C 178.424 0.300 1 233 30 30 GLN CA C 58.935 0.300 1 234 30 30 GLN CB C 27.387 0.300 1 235 30 30 GLN CG C 33.601 0.300 1 236 30 30 GLN N N 118.889 0.300 1 237 31 31 TYR H H 7.697 0.020 1 238 31 31 TYR HA H 4.112 0.020 1 239 31 31 TYR HB2 H 3.532 0.020 2 240 31 31 TYR HB3 H 3.056 0.020 2 241 31 31 TYR C C 175.400 0.300 1 242 31 31 TYR CA C 61.292 0.300 1 243 31 31 TYR CB C 37.630 0.300 1 244 31 31 TYR N N 123.489 0.300 1 245 32 32 VAL H H 8.293 0.020 1 246 32 32 VAL HA H 3.088 0.020 1 247 32 32 VAL HB H 2.350 0.020 1 248 32 32 VAL C C 179.393 0.300 1 249 32 32 VAL CA C 66.576 0.300 1 250 32 32 VAL CB C 31.443 0.300 1 251 32 32 VAL CG1 C 22.650 0.300 2 252 32 32 VAL CG2 C 21.786 0.300 2 253 32 32 VAL N N 124.079 0.300 1 254 33 33 LYS H H 8.504 0.020 1 255 33 33 LYS HA H 3.476 0.020 1 256 33 33 LYS HD2 H 1.623 0.020 2 257 33 33 LYS HD3 H 1.698 0.020 2 258 33 33 LYS HG2 H 1.480 0.020 2 259 33 33 LYS HG3 H 1.384 0.020 2 260 33 33 LYS C C 177.499 0.300 1 261 33 33 LYS CA C 60.172 0.300 1 262 33 33 LYS CB C 32.190 0.300 1 263 33 33 LYS CD C 29.751 0.300 1 264 33 33 LYS CE C 41.782 0.300 1 265 33 33 LYS CG C 25.849 0.300 1 266 33 33 LYS N N 122.464 0.300 1 267 34 34 LYS H H 7.921 0.020 1 268 34 34 LYS HA H 3.935 0.020 1 269 34 34 LYS HB2 H 1.720 0.020 2 270 34 34 LYS HB3 H 1.829 0.020 2 271 34 34 LYS HG2 H 1.376 0.020 2 272 34 34 LYS HG3 H 1.343 0.020 2 273 34 34 LYS C C 178.653 0.300 1 274 34 34 LYS CA C 58.772 0.300 1 275 34 34 LYS CB C 32.109 0.300 1 276 34 34 LYS CD C 29.100 0.300 1 277 34 34 LYS CE C 41.746 0.300 1 278 34 34 LYS CG C 24.109 0.300 1 279 34 34 LYS N N 117.729 0.300 1 280 35 35 THR H H 7.802 0.020 1 281 35 35 THR HA H 3.528 0.020 1 282 35 35 THR HB H 3.222 0.020 1 283 35 35 THR C C 174.621 0.300 1 284 35 35 THR CA C 65.924 0.300 1 285 35 35 THR CB C 68.180 0.300 1 286 35 35 THR CG2 C 21.796 0.300 1 287 35 35 THR N N 114.843 0.300 1 288 36 36 THR H H 7.196 0.020 1 289 36 36 THR HA H 3.843 0.020 1 290 36 36 THR HB H 3.508 0.020 1 291 36 36 THR C C 174.366 0.300 1 292 36 36 THR CA C 61.780 0.300 1 293 36 36 THR CB C 70.428 0.300 1 294 36 36 THR CG2 C 20.547 0.300 1 295 36 36 THR N N 104.839 0.300 1 296 37 37 MET H H 6.985 0.020 1 297 37 37 MET HA H 3.885 0.020 1 298 37 37 MET HB2 H 1.995 0.020 2 299 37 37 MET HB3 H 2.197 0.020 2 300 37 37 MET HG2 H 2.460 0.020 2 301 37 37 MET HG3 H 2.668 0.020 2 302 37 37 MET C C 176.946 0.300 1 303 37 37 MET CA C 57.147 0.300 1 304 37 37 MET CB C 30.265 0.300 1 305 37 37 MET CG C 31.148 0.300 1 306 37 37 MET N N 121.383 0.300 1 307 38 38 GLY H H 8.044 0.020 1 308 38 38 GLY HA2 H 3.911 0.020 2 309 38 38 GLY HA3 H 3.108 0.020 2 310 38 38 GLY C C 173.032 0.300 1 311 38 38 GLY CA C 45.359 0.300 1 312 38 38 GLY N N 111.899 0.300 1 313 39 39 HIS H H 7.040 0.020 1 314 39 39 HIS HA H 4.752 0.020 1 315 39 39 HIS HB2 H 2.990 0.020 2 316 39 39 HIS HB3 H 3.126 0.020 2 317 39 39 HIS CA C 53.407 0.300 1 318 39 39 HIS CB C 30.509 0.300 1 319 39 39 HIS N N 117.744 0.300 1 320 41 41 LEU HA H 5.038 0.020 1 321 41 41 LEU HB2 H 1.475 0.020 2 322 41 41 LEU HB3 H 0.941 0.020 2 323 41 41 LEU HG H 1.247 0.020 1 324 41 41 LEU C C 176.928 0.300 1 325 41 41 LEU CA C 52.919 0.300 1 326 41 41 LEU CB C 44.465 0.300 1 327 41 41 LEU CD1 C 23.131 0.300 2 328 41 41 LEU CD2 C 25.562 0.300 2 329 41 41 LEU CG C 25.931 0.300 1 330 42 42 ILE H H 9.083 0.020 1 331 42 42 ILE HA H 4.757 0.020 1 332 42 42 ILE HB H 1.796 0.020 1 333 42 42 ILE HG12 H 1.152 0.020 2 334 42 42 ILE HG13 H 0.837 0.020 2 335 42 42 ILE C C 175.044 0.300 1 336 42 42 ILE CA C 58.935 0.300 1 337 42 42 ILE CB C 36.744 0.300 1 338 42 42 ILE CD1 C 14.381 0.300 1 339 42 42 ILE CG1 C 30.402 0.300 1 340 42 42 ILE CG2 C 19.923 0.300 1 341 42 42 ILE N N 124.814 0.300 1 342 43 43 MET H H 9.319 0.020 1 343 43 43 MET HA H 5.349 0.020 1 344 43 43 MET HG2 H 2.322 0.020 2 345 43 43 MET HG3 H 2.620 0.020 2 346 43 43 MET C C 175.508 0.300 1 347 43 43 MET CA C 52.838 0.300 1 348 43 43 MET CB C 38.368 0.300 1 349 43 43 MET CG C 32.759 0.300 1 350 43 43 MET N N 125.043 0.300 1 351 44 44 GLY H H 9.509 0.020 1 352 44 44 GLY C C 175.293 0.300 1 353 44 44 GLY CA C 45.603 0.300 1 354 44 44 GLY N N 108.990 0.300 1 355 45 45 ARG H H 7.629 0.020 1 356 45 45 ARG HA H 3.714 0.020 1 357 45 45 ARG HB2 H 2.070 0.020 2 358 45 45 ARG HB3 H 1.844 0.020 2 359 45 45 ARG C C 178.827 0.300 1 360 45 45 ARG CA C 61.455 0.300 1 361 45 45 ARG CB C 28.800 0.300 1 362 45 45 ARG N N 120.956 0.300 1 363 46 46 LYS H H 7.159 0.020 1 364 46 46 LYS C C 179.326 0.300 1 365 46 46 LYS N N 113.898 0.300 1 366 47 47 ASN H H 8.070 0.020 1 367 47 47 ASN HA H 4.269 0.020 1 368 47 47 ASN C C 175.635 0.300 1 369 47 47 ASN CA C 55.994 0.300 1 370 47 47 ASN CB C 38.429 0.300 1 371 47 47 ASN N N 119.392 0.300 1 372 48 48 TYR H H 8.432 0.020 1 373 48 48 TYR HA H 3.859 0.020 1 374 48 48 TYR HB2 H 3.038 0.020 2 375 48 48 TYR HB3 H 2.832 0.020 2 376 48 48 TYR C C 177.003 0.300 1 377 48 48 TYR CA C 62.596 0.300 1 378 48 48 TYR CB C 37.718 0.300 1 379 48 48 TYR N N 115.115 0.300 1 380 49 49 GLU H H 8.042 0.020 1 381 49 49 GLU HA H 3.461 0.020 1 382 49 49 GLU HG2 H 2.970 0.020 2 383 49 49 GLU HG3 H 2.305 0.020 2 384 49 49 GLU C C 178.241 0.300 1 385 49 49 GLU CA C 59.098 0.300 1 386 49 49 GLU CB C 28.938 0.300 1 387 49 49 GLU CG C 38.450 0.300 1 388 49 49 GLU N N 115.602 0.300 1 389 50 50 ALA H H 7.718 0.020 1 390 50 50 ALA HA H 4.075 0.020 1 391 50 50 ALA C C 179.173 0.300 1 392 50 50 ALA CA C 54.510 0.300 1 393 50 50 ALA CB C 18.671 0.300 1 394 50 50 ALA N N 122.586 0.300 1 395 51 51 ILE H H 7.773 0.020 1 396 51 51 ILE HA H 3.197 0.020 1 397 51 51 ILE HB H 1.502 0.020 1 398 51 51 ILE HD1 H 0.598 0.020 1 399 51 51 ILE HG12 H -0.892 0.020 2 400 51 51 ILE HG13 H 1.309 0.020 2 401 51 51 ILE HG2 H 0.664 0.020 1 402 51 51 ILE C C 179.600 0.300 1 403 51 51 ILE CA C 65.110 0.300 1 404 51 51 ILE CB C 37.718 0.300 1 405 51 51 ILE CD1 C 14.960 0.300 1 406 51 51 ILE CG2 C 17.314 0.300 1 407 51 51 ILE N N 121.834 0.300 1 408 52 52 GLY H H 8.451 0.020 1 409 52 52 GLY HA2 H 4.040 0.020 2 410 52 52 GLY HA3 H 3.742 0.020 2 411 52 52 GLY C C 173.539 0.300 1 412 52 52 GLY CA C 45.363 0.300 1 413 52 52 GLY N N 105.041 0.300 1 414 53 53 ARG H H 8.291 0.020 1 415 53 53 ARG HA H 5.322 0.020 1 416 53 53 ARG HB2 H 3.597 0.020 2 417 53 53 ARG HB3 H 3.182 0.020 2 418 53 53 ARG HD2 H 3.109 0.020 2 419 53 53 ARG HD3 H 4.221 0.020 2 420 53 53 ARG CA C 53.525 0.300 1 421 53 53 ARG CB C 30.737 0.300 1 422 53 53 ARG CD C 41.700 0.300 1 423 53 53 ARG N N 118.793 0.300 1 424 54 54 PRO HA H 4.588 0.020 1 425 54 54 PRO HG2 H 1.146 0.020 2 426 54 54 PRO HG3 H 1.810 0.020 2 427 54 54 PRO C C 175.590 0.300 1 428 54 54 PRO CA C 65.357 0.300 1 429 54 54 PRO CB C 30.158 0.300 1 430 54 54 PRO CD C 49.505 0.300 1 431 54 54 PRO CG C 26.418 0.300 1 432 55 55 LEU H H 7.287 0.020 1 433 55 55 LEU HA H 4.623 0.020 1 434 55 55 LEU CA C 56.496 0.300 1 435 55 55 LEU CB C 42.100 0.300 1 436 55 55 LEU N N 116.731 0.300 1 437 59 59 ARG HA H 4.340 0.020 1 438 59 59 ARG HB2 H 1.699 0.020 2 439 59 59 ARG HB3 H 1.940 0.020 2 440 59 59 ARG C C 174.981 0.300 1 441 59 59 ARG CA C 56.171 0.300 1 442 59 59 ARG CB C 31.720 0.300 1 443 59 59 ARG CD C 44.628 0.300 1 444 60 60 ASN H H 9.279 0.020 1 445 60 60 ASN HA H 4.954 0.020 1 446 60 60 ASN HB2 H 2.107 0.020 2 447 60 60 ASN HB3 H 3.128 0.020 2 448 60 60 ASN HD21 H 6.853 0.020 2 449 60 60 ASN HD22 H 7.467 0.020 2 450 60 60 ASN C C 173.525 0.300 1 451 60 60 ASN CA C 53.732 0.300 1 452 60 60 ASN CB C 41.539 0.300 1 453 60 60 ASN N N 125.749 0.300 1 454 60 60 ASN ND2 N 110.880 0.300 1 455 61 61 ILE H H 9.027 0.020 1 456 61 61 ILE HA H 4.670 0.020 1 457 61 61 ILE HB H 1.720 0.020 1 458 61 61 ILE HG12 H 1.349 0.020 2 459 61 61 ILE HG13 H 0.806 0.020 2 460 61 61 ILE C C 173.124 0.300 1 461 61 61 ILE CA C 60.154 0.300 1 462 61 61 ILE CB C 39.506 0.300 1 463 61 61 ILE CD1 C 13.656 0.300 1 464 61 61 ILE CG1 C 27.482 0.300 1 465 61 61 ILE CG2 C 16.826 0.300 1 466 61 61 ILE N N 125.667 0.300 1 467 62 62 ILE H H 8.726 0.020 1 468 62 62 ILE HA H 4.644 0.020 1 469 62 62 ILE HB H 1.489 0.020 1 470 62 62 ILE HG12 H 0.574 0.020 2 471 62 62 ILE HG13 H 1.158 0.020 2 472 62 62 ILE C C 174.261 0.300 1 473 62 62 ILE CA C 59.667 0.300 1 474 62 62 ILE CB C 40.401 0.300 1 475 62 62 ILE CD1 C 14.306 0.300 1 476 62 62 ILE CG1 C 28.792 0.300 1 477 62 62 ILE CG2 C 17.801 0.300 1 478 62 62 ILE N N 128.814 0.300 1 479 63 63 VAL H H 8.855 0.020 1 480 63 63 VAL HA H 4.672 0.020 1 481 63 63 VAL HB H 1.465 0.020 1 482 63 63 VAL C C 173.702 0.300 1 483 63 63 VAL CA C 60.810 0.300 1 484 63 63 VAL CB C 32.109 0.300 1 485 63 63 VAL CG1 C 22.133 0.300 2 486 63 63 VAL CG2 C 19.671 0.300 2 487 63 63 VAL N N 127.659 0.300 1 488 64 64 THR H H 8.272 0.020 1 489 64 64 THR HA H 5.236 0.020 1 490 64 64 THR HB H 3.768 0.020 1 491 64 64 THR HG2 H 0.980 0.020 1 492 64 64 THR C C 173.279 0.300 1 493 64 64 THR CA C 60.317 0.300 1 494 64 64 THR CB C 69.500 0.300 1 495 64 64 THR CG2 C 19.102 0.300 1 496 64 64 THR N N 122.142 0.300 1 497 65 65 ARG H H 9.684 0.020 1 498 65 65 ARG HA H 4.602 0.020 1 499 65 65 ARG HB2 H 1.770 0.020 2 500 65 65 ARG HB3 H 1.770 0.020 2 501 65 65 ARG HD2 H 2.860 0.020 2 502 65 65 ARG HD3 H 3.360 0.020 2 503 65 65 ARG HG2 H 1.503 0.020 2 504 65 65 ARG HG3 H 1.503 0.020 2 505 65 65 ARG C C 177.390 0.300 1 506 65 65 ARG CA C 56.984 0.300 1 507 65 65 ARG CB C 29.180 0.300 1 508 65 65 ARG CD C 43.623 0.300 1 509 65 65 ARG CG C 26.690 0.300 1 510 65 65 ARG N N 127.136 0.300 1 511 66 66 ASN H H 9.241 0.020 1 512 66 66 ASN HA H 4.433 0.020 1 513 66 66 ASN HB2 H 2.921 0.020 2 514 66 66 ASN HB3 H 3.383 0.020 2 515 66 66 ASN HD21 H 6.979 0.020 2 516 66 66 ASN HD22 H 7.760 0.020 2 517 66 66 ASN C C 176.636 0.300 1 518 66 66 ASN CA C 52.757 0.300 1 519 66 66 ASN CB C 38.368 0.300 1 520 66 66 ASN N N 122.412 0.300 1 521 66 66 ASN ND2 N 110.009 0.300 1 522 67 67 GLU H H 8.993 0.020 1 523 67 67 GLU HA H 3.641 0.020 1 524 67 67 GLU HG2 H 2.201 0.020 2 525 67 67 GLU HG3 H 1.869 0.020 2 526 67 67 GLU C C 177.076 0.300 1 527 67 67 GLU CA C 58.529 0.300 1 528 67 67 GLU CB C 29.507 0.300 1 529 67 67 GLU CG C 36.135 0.300 1 530 67 67 GLU N N 127.483 0.300 1 531 68 68 GLY H H 8.428 0.020 1 532 68 68 GLY HA2 H 4.368 0.020 2 533 68 68 GLY HA3 H 3.657 0.020 2 534 68 68 GLY C C 173.553 0.300 1 535 68 68 GLY CA C 44.700 0.300 1 536 68 68 GLY N N 107.305 0.300 1 537 69 69 TYR H H 7.137 0.020 1 538 69 69 TYR HA H 4.151 0.020 1 539 69 69 TYR HB2 H 2.859 0.020 2 540 69 69 TYR HB3 H 3.012 0.020 2 541 69 69 TYR C C 174.651 0.300 1 542 69 69 TYR CA C 59.423 0.300 1 543 69 69 TYR CB C 40.540 0.300 1 544 69 69 TYR N N 124.312 0.300 1 545 70 70 HIS H H 7.899 0.020 1 546 70 70 HIS HA H 4.545 0.020 1 547 70 70 HIS C C 172.551 0.300 1 548 70 70 HIS CA C 55.846 0.300 1 549 70 70 HIS CB C 31.702 0.300 1 550 70 70 HIS N N 125.099 0.300 1 551 71 71 VAL H H 8.094 0.020 1 552 71 71 VAL HA H 3.869 0.020 1 553 71 71 VAL HB H 1.364 0.020 1 554 71 71 VAL C C 174.547 0.300 1 555 71 71 VAL CA C 60.805 0.300 1 556 71 71 VAL CB C 35.767 0.300 1 557 71 71 VAL CG1 C 21.541 0.300 2 558 71 71 VAL CG2 C 21.301 0.300 2 559 71 71 VAL N N 123.386 0.300 1 560 72 72 GLU H H 8.536 0.020 1 561 72 72 GLU HA H 4.024 0.020 1 562 72 72 GLU C C 177.271 0.300 1 563 72 72 GLU CA C 57.716 0.300 1 564 72 72 GLU CB C 29.426 0.300 1 565 72 72 GLU CG C 35.930 0.300 1 566 72 72 GLU N N 127.578 0.300 1 567 73 73 GLY H H 8.865 0.020 1 568 73 73 GLY HA2 H 4.250 0.020 2 569 73 73 GLY HA3 H 3.730 0.020 2 570 73 73 GLY C C 173.980 0.300 1 571 73 73 GLY CA C 45.034 0.300 1 572 73 73 GLY N N 112.677 0.300 1 573 74 74 CYS H H 7.707 0.020 1 574 74 74 CYS HA H 4.954 0.020 1 575 74 74 CYS HB2 H 2.570 0.020 2 576 74 74 CYS HB3 H 2.360 0.020 2 577 74 74 CYS C C 173.451 0.300 1 578 74 74 CYS CA C 56.659 0.300 1 579 74 74 CYS CB C 30.889 0.300 1 580 74 74 CYS N N 115.520 0.300 1 581 75 75 GLU H H 8.474 0.020 1 582 75 75 GLU HA H 4.577 0.020 1 583 75 75 GLU HB2 H 1.813 0.020 2 584 75 75 GLU HB3 H 2.069 0.020 2 585 75 75 GLU C C 174.435 0.300 1 586 75 75 GLU CA C 55.030 0.300 1 587 75 75 GLU CB C 33.200 0.300 1 588 75 75 GLU CG C 37.040 0.300 1 589 75 75 GLU N N 122.313 0.300 1 590 76 76 VAL H H 8.361 0.020 1 591 76 76 VAL HA H 4.827 0.020 1 592 76 76 VAL HB H 1.820 0.020 1 593 76 76 VAL C C 173.840 0.300 1 594 76 76 VAL CA C 60.642 0.300 1 595 76 76 VAL CB C 34.304 0.300 1 596 76 76 VAL CG1 C 20.931 0.300 2 597 76 76 VAL CG2 C 22.453 0.300 2 598 76 76 VAL N N 119.932 0.300 1 599 77 77 ALA H H 9.187 0.020 1 600 77 77 ALA HA H 4.517 0.020 1 601 77 77 ALA C C 176.168 0.300 1 602 77 77 ALA CA C 49.424 0.300 1 603 77 77 ALA CB C 24.386 0.300 1 604 77 77 ALA N N 127.929 0.300 1 605 78 78 HIS H H 8.963 0.020 1 606 78 78 HIS HA H 6.053 0.020 1 607 78 78 HIS HB2 H 3.152 0.020 2 608 78 78 HIS HB3 H 3.747 0.020 2 609 78 78 HIS C C 173.874 0.300 1 610 78 78 HIS CA C 53.230 0.300 1 611 78 78 HIS CB C 29.020 0.300 1 612 78 78 HIS N N 114.025 0.300 1 613 79 79 SER H H 7.529 0.020 1 614 79 79 SER HA H 4.644 0.020 1 615 79 79 SER C C 174.185 0.300 1 616 79 79 SER CA C 56.496 0.300 1 617 79 79 SER CB C 65.480 0.300 1 618 79 79 SER N N 108.621 0.300 1 619 80 80 VAL H H 8.964 0.020 1 620 80 80 VAL HA H 3.078 0.020 1 621 80 80 VAL HB H 1.499 0.020 1 622 80 80 VAL C C 176.788 0.300 1 623 80 80 VAL CA C 66.251 0.300 1 624 80 80 VAL CB C 31.281 0.300 1 625 80 80 VAL CG1 C 21.727 0.300 2 626 80 80 VAL CG2 C 21.138 0.300 2 627 80 80 VAL N N 120.448 0.300 1 628 81 81 GLU H H 8.683 0.020 1 629 81 81 GLU HA H 3.818 0.020 1 630 81 81 GLU HB2 H 2.080 0.020 2 631 81 81 GLU HB3 H 1.950 0.020 2 632 81 81 GLU HG2 H 2.480 0.020 2 633 81 81 GLU HG3 H 2.260 0.020 2 634 81 81 GLU C C 179.646 0.300 1 635 81 81 GLU CA C 60.842 0.300 1 636 81 81 GLU CB C 28.695 0.300 1 637 81 81 GLU CG C 37.068 0.300 1 638 81 81 GLU N N 118.360 0.300 1 639 82 82 GLU H H 8.037 0.020 1 640 82 82 GLU HA H 4.133 0.020 1 641 82 82 GLU HB2 H 2.187 0.020 2 642 82 82 GLU HB3 H 2.126 0.020 2 643 82 82 GLU HG2 H 2.526 0.020 2 644 82 82 GLU HG3 H 2.391 0.020 2 645 82 82 GLU C C 179.087 0.300 1 646 82 82 GLU CA C 59.504 0.300 1 647 82 82 GLU CB C 30.646 0.300 1 648 82 82 GLU CG C 36.986 0.300 1 649 82 82 GLU N N 119.394 0.300 1 650 83 83 VAL H H 7.574 0.020 1 651 83 83 VAL HA H 3.324 0.020 1 652 83 83 VAL HB H 2.230 0.020 1 653 83 83 VAL C C 177.667 0.300 1 654 83 83 VAL CA C 67.877 0.300 1 655 83 83 VAL CB C 30.825 0.300 1 656 83 83 VAL CG1 C 24.549 0.300 2 657 83 83 VAL CG2 C 21.737 0.300 2 658 83 83 VAL N N 119.692 0.300 1 659 84 84 PHE H H 8.300 0.020 1 660 84 84 PHE HA H 4.193 0.020 1 661 84 84 PHE C C 178.368 0.300 1 662 84 84 PHE CA C 59.098 0.300 1 663 84 84 PHE CB C 36.736 0.300 1 664 84 84 PHE N N 117.959 0.300 1 665 85 85 GLU H H 8.119 0.020 1 666 85 85 GLU HA H 4.210 0.020 1 667 85 85 GLU HB2 H 2.129 0.020 2 668 85 85 GLU HB3 H 2.191 0.020 2 669 85 85 GLU HG2 H 2.255 0.020 2 670 85 85 GLU HG3 H 2.424 0.020 2 671 85 85 GLU C C 179.806 0.300 1 672 85 85 GLU CA C 59.098 0.300 1 673 85 85 GLU CB C 29.182 0.300 1 674 85 85 GLU CG C 35.360 0.300 1 675 85 85 GLU N N 120.750 0.300 1 676 86 86 LEU H H 8.395 0.020 1 677 86 86 LEU HA H 4.177 0.020 1 678 86 86 LEU HB2 H 1.415 0.020 2 679 86 86 LEU HB3 H 2.123 0.020 2 680 86 86 LEU C C 180.067 0.300 1 681 86 86 LEU CA C 57.798 0.300 1 682 86 86 LEU CB C 42.677 0.300 1 683 86 86 LEU CD1 C 25.611 0.300 2 684 86 86 LEU CD2 C 22.400 0.300 2 685 86 86 LEU CG C 26.900 0.300 1 686 86 86 LEU N N 119.857 0.300 1 687 87 87 CYS H H 7.807 0.020 1 688 87 87 CYS HA H 4.531 0.020 1 689 87 87 CYS HB2 H 3.024 0.020 2 690 87 87 CYS HB3 H 2.787 0.020 2 691 87 87 CYS C C 174.702 0.300 1 692 87 87 CYS CA C 59.585 0.300 1 693 87 87 CYS CB C 28.800 0.300 1 694 87 87 CYS N N 113.283 0.300 1 695 88 88 LYS H H 7.047 0.020 1 696 88 88 LYS HA H 4.086 0.020 1 697 88 88 LYS HG2 H 1.519 0.020 2 698 88 88 LYS HG3 H 1.304 0.020 2 699 88 88 LYS C C 171.979 0.300 1 700 88 88 LYS CA C 59.341 0.300 1 701 88 88 LYS CB C 32.271 0.300 1 702 88 88 LYS CD C 29.589 0.300 1 703 88 88 LYS CE C 41.945 0.300 1 704 88 88 LYS CG C 23.248 0.300 1 705 88 88 LYS N N 119.718 0.300 1 706 89 89 ASN H H 8.817 0.020 1 707 89 89 ASN HA H 4.926 0.020 1 708 89 89 ASN HB2 H 2.639 0.020 2 709 89 89 ASN HB3 H 2.985 0.020 2 710 89 89 ASN HD21 H 6.922 0.020 2 711 89 89 ASN HD22 H 7.112 0.020 2 712 89 89 ASN C C 175.292 0.300 1 713 89 89 ASN CA C 53.001 0.300 1 714 89 89 ASN CB C 38.612 0.300 1 715 89 89 ASN N N 116.877 0.300 1 716 90 90 GLU H H 7.816 0.020 1 717 90 90 GLU HA H 4.440 0.020 1 718 90 90 GLU HG2 H 2.069 0.020 2 719 90 90 GLU HG3 H 2.319 0.020 2 720 90 90 GLU C C 176.462 0.300 1 721 90 90 GLU CA C 58.366 0.300 1 722 90 90 GLU CB C 29.530 0.300 1 723 90 90 GLU CG C 34.870 0.300 1 724 90 90 GLU N N 120.118 0.300 1 725 91 91 GLU H H 8.775 0.020 1 726 91 91 GLU HA H 4.220 0.020 1 727 91 91 GLU HB2 H 2.722 0.020 2 728 91 91 GLU HB3 H 2.092 0.020 2 729 91 91 GLU HG2 H 2.403 0.020 2 730 91 91 GLU HG3 H 2.320 0.020 2 731 91 91 GLU C C 177.738 0.300 1 732 91 91 GLU CA C 58.430 0.300 1 733 91 91 GLU CB C 30.810 0.300 1 734 91 91 GLU CG C 36.173 0.300 1 735 91 91 GLU N N 121.734 0.300 1 736 92 92 GLU H H 8.011 0.020 1 737 92 92 GLU HA H 5.025 0.020 1 738 92 92 GLU HG2 H 1.800 0.020 2 739 92 92 GLU HG3 H 0.949 0.020 2 740 92 92 GLU C C 174.214 0.300 1 741 92 92 GLU CA C 55.600 0.300 1 742 92 92 GLU CB C 32.397 0.300 1 743 92 92 GLU CG C 33.800 0.300 1 744 92 92 GLU N N 120.599 0.300 1 745 93 93 ILE H H 8.491 0.020 1 746 93 93 ILE HA H 4.813 0.020 1 747 93 93 ILE HB H 1.688 0.020 1 748 93 93 ILE C C 172.068 0.300 1 749 93 93 ILE CA C 58.279 0.300 1 750 93 93 ILE CB C 40.245 0.300 1 751 93 93 ILE CD1 C 13.090 0.300 1 752 93 93 ILE CG2 C 17.880 0.300 1 753 93 93 ILE N N 117.888 0.300 1 754 94 94 PHE H H 8.467 0.020 1 755 94 94 PHE HA H 5.222 0.020 1 756 94 94 PHE HB2 H 2.430 0.020 2 757 94 94 PHE HB3 H 3.149 0.020 2 758 94 94 PHE HZ H 6.900 0.020 1 759 94 94 PHE C C 175.033 0.300 1 760 94 94 PHE CA C 56.415 0.300 1 761 94 94 PHE CB C 40.400 0.300 1 762 94 94 PHE N N 119.080 0.300 1 763 95 95 ILE H H 10.096 0.020 1 764 95 95 ILE HA H 4.052 0.020 1 765 95 95 ILE HB H 2.504 0.020 1 766 95 95 ILE HG12 H 1.752 0.020 2 767 95 95 ILE HG13 H 0.953 0.020 2 768 95 95 ILE C C 175.661 0.300 1 769 95 95 ILE CA C 60.010 0.300 1 770 95 95 ILE CB C 33.690 0.300 1 771 95 95 ILE CD1 C 7.524 0.300 1 772 95 95 ILE CG1 C 26.637 0.300 1 773 95 95 ILE CG2 C 19.131 0.300 1 774 95 95 ILE N N 125.566 0.300 1 775 96 96 PHE H H 9.700 0.020 1 776 96 96 PHE HA H 5.083 0.020 1 777 96 96 PHE HB2 H 2.927 0.020 2 778 96 96 PHE HB3 H 2.927 0.020 2 779 96 96 PHE CA C 57.065 0.300 1 780 96 96 PHE CB C 44.200 0.300 1 781 96 96 PHE N N 133.477 0.300 1 782 97 97 GLY HA2 H 4.066 0.020 2 783 97 97 GLY HA3 H 2.419 0.020 2 784 97 97 GLY CA C 41.782 0.300 1 785 98 98 GLY H H 9.683 0.020 1 786 98 98 GLY HA2 H 4.110 0.020 2 787 98 98 GLY HA3 H 3.650 0.020 2 788 98 98 GLY C C 173.306 0.300 1 789 98 98 GLY CA C 46.416 0.300 1 790 98 98 GLY N N 116.771 0.300 1 791 99 99 ALA H H 7.024 0.020 1 792 99 99 ALA HA H 4.133 0.020 1 793 99 99 ALA C C 175.431 0.300 1 794 99 99 ALA CA C 56.484 0.300 1 795 99 99 ALA CB C 19.427 0.300 1 796 99 99 ALA N N 122.507 0.300 1 797 100 100 GLN H H 9.426 0.020 1 798 100 100 GLN HA H 4.207 0.020 1 799 100 100 GLN HB2 H 2.310 0.020 2 800 100 100 GLN HB3 H 2.697 0.020 2 801 100 100 GLN HG2 H 2.515 0.020 2 802 100 100 GLN HG3 H 3.100 0.020 2 803 100 100 GLN C C 179.746 0.300 1 804 100 100 GLN CA C 59.667 0.300 1 805 100 100 GLN CB C 27.800 0.300 1 806 100 100 GLN CG C 34.466 0.300 1 807 100 100 GLN N N 120.516 0.300 1 808 101 101 ILE H H 7.481 0.020 1 809 101 101 ILE HA H 3.867 0.020 1 810 101 101 ILE HB H 1.422 0.020 1 811 101 101 ILE HG12 H 1.391 0.020 2 812 101 101 ILE HG13 H 0.731 0.020 2 813 101 101 ILE C C 178.246 0.300 1 814 101 101 ILE CA C 62.674 0.300 1 815 101 101 ILE CB C 36.788 0.300 1 816 101 101 ILE CD1 C 12.030 0.300 1 817 101 101 ILE CG1 C 33.328 0.300 1 818 101 101 ILE CG2 C 20.403 0.300 1 819 101 101 ILE N N 125.319 0.300 1 820 102 102 TYR H H 8.500 0.020 1 821 102 102 TYR HA H 4.130 0.020 1 822 102 102 TYR C C 177.859 0.300 1 823 102 102 TYR CA C 60.073 0.300 1 824 102 102 TYR CB C 36.986 0.300 1 825 102 102 TYR N N 121.329 0.300 1 826 103 103 ASP H H 7.950 0.020 1 827 103 103 ASP HA H 4.404 0.020 1 828 103 103 ASP C C 178.985 0.300 1 829 103 103 ASP CA C 57.716 0.300 1 830 103 103 ASP CB C 41.539 0.300 1 831 103 103 ASP N N 117.025 0.300 1 832 104 104 LEU H H 7.856 0.020 1 833 104 104 LEU HA H 4.043 0.020 1 834 104 104 LEU HB2 H 1.577 0.020 2 835 104 104 LEU HB3 H 1.760 0.020 2 836 104 104 LEU HG H 0.949 0.020 1 837 104 104 LEU C C 177.653 0.300 1 838 104 104 LEU CA C 57.228 0.300 1 839 104 104 LEU CB C 43.002 0.300 1 840 104 104 LEU CD1 C 24.350 0.300 2 841 104 104 LEU CD2 C 23.551 0.300 2 842 104 104 LEU CG C 25.351 0.300 1 843 104 104 LEU N N 119.267 0.300 1 844 105 105 PHE H H 7.736 0.020 1 845 105 105 PHE HA H 4.898 0.020 1 846 105 105 PHE HB2 H 3.160 0.020 2 847 105 105 PHE HB3 H 3.780 0.020 2 848 105 105 PHE C C 175.842 0.300 1 849 105 105 PHE CA C 59.423 0.300 1 850 105 105 PHE CB C 41.701 0.300 1 851 105 105 PHE N N 109.684 0.300 1 852 106 106 LEU H H 7.976 0.020 1 853 106 106 LEU HA H 4.329 0.020 1 854 106 106 LEU HB2 H 1.816 0.020 2 855 106 106 LEU HB3 H 2.280 0.020 2 856 106 106 LEU HG H 1.981 0.020 1 857 106 106 LEU CA C 57.700 0.300 1 858 106 106 LEU CB C 40.320 0.300 1 859 106 106 LEU CD1 C 20.932 0.300 2 860 106 106 LEU CG C 27.318 0.300 1 861 106 106 LEU N N 126.680 0.300 1 862 107 107 PRO HA H 4.236 0.020 1 863 107 107 PRO HB2 H 2.052 0.020 2 864 107 107 PRO HB3 H 0.385 0.020 2 865 107 107 PRO HD2 H 3.335 0.020 2 866 107 107 PRO HD3 H 3.781 0.020 2 867 107 107 PRO C C 176.759 0.300 1 868 107 107 PRO CA C 64.707 0.300 1 869 107 107 PRO CB C 30.808 0.300 1 870 107 107 PRO CD C 50.827 0.300 1 871 107 107 PRO CG C 27.919 0.300 1 872 108 108 TYR H H 7.874 0.020 1 873 108 108 TYR HA H 4.644 0.020 1 874 108 108 TYR HB2 H 3.690 0.020 2 875 108 108 TYR HB3 H 3.000 0.020 2 876 108 108 TYR C C 175.197 0.300 1 877 108 108 TYR CA C 56.659 0.300 1 878 108 108 TYR CB C 40.970 0.300 1 879 108 108 TYR N N 112.543 0.300 1 880 109 109 VAL H H 7.069 0.020 1 881 109 109 VAL HA H 3.926 0.020 1 882 109 109 VAL HB H 1.604 0.020 1 883 109 109 VAL C C 173.682 0.300 1 884 109 109 VAL CA C 62.837 0.300 1 885 109 109 VAL CB C 32.434 0.300 1 886 109 109 VAL CG1 C 24.874 0.300 2 887 109 109 VAL CG2 C 18.045 0.300 2 888 109 109 VAL N N 117.837 0.300 1 889 110 110 ASP H H 9.748 0.020 1 890 110 110 ASP HA H 4.940 0.020 1 891 110 110 ASP C C 175.955 0.300 1 892 110 110 ASP CA C 56.171 0.300 1 893 110 110 ASP CB C 45.359 0.300 1 894 110 110 ASP N N 123.925 0.300 1 895 111 111 LYS H H 8.011 0.020 1 896 111 111 LYS HA H 5.433 0.020 1 897 111 111 LYS HB2 H 2.202 0.020 2 898 111 111 LYS HB3 H 2.006 0.020 2 899 111 111 LYS HE2 H 2.600 0.020 2 900 111 111 LYS HE3 H 3.024 0.020 2 901 111 111 LYS C C 174.036 0.300 1 902 111 111 LYS CA C 56.903 0.300 1 903 111 111 LYS CB C 36.499 0.300 1 904 111 111 LYS CD C 29.833 0.300 1 905 111 111 LYS CE C 42.433 0.300 1 906 111 111 LYS CG C 26.906 0.300 1 907 111 111 LYS N N 120.303 0.300 1 908 112 112 LEU H H 9.101 0.020 1 909 112 112 LEU HA H 4.926 0.020 1 910 112 112 LEU HB2 H 1.705 0.020 2 911 112 112 LEU HB3 H 1.229 0.020 2 912 112 112 LEU HG H 0.913 0.020 1 913 112 112 LEU C C 174.359 0.300 1 914 112 112 LEU CA C 53.651 0.300 1 915 112 112 LEU CB C 45.928 0.300 1 916 112 112 LEU CD1 C 24.375 0.300 2 917 112 112 LEU CD2 C 24.625 0.300 2 918 112 112 LEU CG C 25.036 0.300 1 919 112 112 LEU N N 122.794 0.300 1 920 113 113 TYR H H 9.644 0.020 1 921 113 113 TYR HA H 5.400 0.020 1 922 113 113 TYR HB2 H 3.271 0.020 2 923 113 113 TYR HB3 H 3.971 0.020 2 924 113 113 TYR C C 175.679 0.300 1 925 113 113 TYR CA C 56.900 0.300 1 926 113 113 TYR CB C 37.160 0.300 1 927 113 113 TYR N N 126.204 0.300 1 928 114 114 ILE H H 8.656 0.020 1 929 114 114 ILE HA H 5.081 0.020 1 930 114 114 ILE HB H 1.652 0.020 1 931 114 114 ILE HG12 H 1.450 0.020 2 932 114 114 ILE HG13 H 0.637 0.020 2 933 114 114 ILE C C 175.248 0.300 1 934 114 114 ILE CA C 59.562 0.300 1 935 114 114 ILE CB C 42.433 0.300 1 936 114 114 ILE CD1 C 13.005 0.300 1 937 114 114 ILE CG1 C 27.000 0.300 1 938 114 114 ILE CG2 C 17.423 0.300 1 939 114 114 ILE N N 123.627 0.300 1 940 115 115 THR H H 9.297 0.020 1 941 115 115 THR HA H 5.532 0.020 1 942 115 115 THR HB H 4.119 0.020 1 943 115 115 THR C C 173.418 0.300 1 944 115 115 THR CA C 60.642 0.300 1 945 115 115 THR CB C 68.300 0.300 1 946 115 115 THR CG2 C 22.635 0.300 1 947 115 115 THR N N 128.021 0.300 1 948 116 116 LYS H H 9.441 0.020 1 949 116 116 LYS HA H 4.813 0.020 1 950 116 116 LYS HB2 H 1.853 0.020 2 951 116 116 LYS HB3 H 2.037 0.020 2 952 116 116 LYS C C 175.201 0.300 1 953 116 116 LYS CA C 55.114 0.300 1 954 116 116 LYS CB C 33.491 0.300 1 955 116 116 LYS CD C 29.020 0.300 1 956 116 116 LYS CE C 41.539 0.300 1 957 116 116 LYS CG C 26.337 0.300 1 958 116 116 LYS N N 128.143 0.300 1 959 117 117 ILE H H 9.113 0.020 1 960 117 117 ILE HA H 4.263 0.020 1 961 117 117 ILE HB H 1.063 0.020 1 962 117 117 ILE HG12 H 0.692 0.020 2 963 117 117 ILE HG13 H -0.062 0.020 2 964 117 117 ILE C C 177.749 0.300 1 965 117 117 ILE CA C 60.610 0.300 1 966 117 117 ILE CB C 38.370 0.300 1 967 117 117 ILE CD1 C 11.786 0.300 1 968 117 117 ILE CG1 C 26.591 0.300 1 969 117 117 ILE CG2 C 17.801 0.300 1 970 117 117 ILE N N 126.048 0.300 1 971 118 118 HIS H H 9.347 0.020 1 972 118 118 HIS HA H 4.743 0.020 1 973 118 118 HIS HB2 H 3.209 0.020 2 974 118 118 HIS HB3 H 2.921 0.020 2 975 118 118 HIS C C 174.490 0.300 1 976 118 118 HIS CA C 55.428 0.300 1 977 118 118 HIS CB C 27.900 0.300 1 978 118 118 HIS N N 132.047 0.300 1 979 119 119 HIS H H 8.636 0.020 1 980 119 119 HIS HA H 4.320 0.020 1 981 119 119 HIS HB2 H 2.282 0.020 2 982 119 119 HIS HB3 H 2.913 0.020 2 983 119 119 HIS C C 171.047 0.300 1 984 119 119 HIS CA C 55.358 0.300 1 985 119 119 HIS CB C 33.409 0.300 1 986 119 119 HIS N N 122.529 0.300 1 987 120 120 ALA H H 6.942 0.020 1 988 120 120 ALA HA H 4.955 0.020 1 989 120 120 ALA C C 174.792 0.300 1 990 120 120 ALA CA C 50.156 0.300 1 991 120 120 ALA CB C 19.834 0.300 1 992 120 120 ALA N N 125.097 0.300 1 993 121 121 PHE H H 9.599 0.020 1 994 121 121 PHE HA H 4.686 0.020 1 995 121 121 PHE HB2 H 2.786 0.020 2 996 121 121 PHE HB3 H 3.265 0.020 2 997 121 121 PHE HZ H 7.694 0.020 1 998 121 121 PHE C C 175.802 0.300 1 999 121 121 PHE CA C 56.984 0.300 1 1000 121 121 PHE CB C 40.970 0.300 1 1001 121 121 PHE N N 123.568 0.300 1 1002 122 122 GLU H H 8.438 0.020 1 1003 122 122 GLU HA H 4.550 0.020 1 1004 122 122 GLU HG2 H 2.250 0.020 2 1005 122 122 GLU HG3 H 2.387 0.020 2 1006 122 122 GLU CA C 56.200 0.300 1 1007 122 122 GLU CB C 30.133 0.300 1 1008 122 122 GLU CG C 36.502 0.300 1 1009 122 122 GLU N N 120.433 0.300 1 1010 123 123 GLY H H 8.560 0.020 1 1011 123 123 GLY HA2 H 4.330 0.020 2 1012 123 123 GLY HA3 H 3.766 0.020 2 1013 123 123 GLY C C 172.003 0.300 1 1014 123 123 GLY CA C 45.522 0.300 1 1015 123 123 GLY N N 106.700 0.300 1 1016 124 124 ASP H H 8.546 0.020 1 1017 124 124 ASP HA H 4.912 0.020 1 1018 124 124 ASP HB2 H 3.238 0.020 2 1019 124 124 ASP HB3 H 2.555 0.020 2 1020 124 124 ASP C C 175.454 0.300 1 1021 124 124 ASP CA C 53.100 0.300 1 1022 124 124 ASP CB C 42.607 0.300 1 1023 124 124 ASP N N 114.392 0.300 1 1024 125 125 THR H H 7.240 0.020 1 1025 125 125 THR HA H 4.664 0.020 1 1026 125 125 THR HB H 3.529 0.020 1 1027 125 125 THR C C 172.752 0.300 1 1028 125 125 THR CA C 62.431 0.300 1 1029 125 125 THR CB C 71.090 0.300 1 1030 125 125 THR CG2 C 21.800 0.300 1 1031 125 125 THR N N 117.493 0.300 1 1032 126 126 PHE H H 9.208 0.020 1 1033 126 126 PHE HA H 5.500 0.020 1 1034 126 126 PHE HB2 H 3.025 0.020 2 1035 126 126 PHE HB3 H 2.654 0.020 2 1036 126 126 PHE C C 174.953 0.300 1 1037 126 126 PHE CA C 56.659 0.300 1 1038 126 126 PHE CB C 42.595 0.300 1 1039 126 126 PHE N N 127.251 0.300 1 1040 127 127 PHE H H 9.584 0.020 1 1041 127 127 PHE HB2 H 3.036 0.020 2 1042 127 127 PHE HB3 H 2.989 0.020 2 1043 127 127 PHE CA C 56.634 0.300 1 1044 127 127 PHE CB C 41.000 0.300 1 1045 127 127 PHE N N 125.901 0.300 1 1046 128 128 PRO HA H 4.143 0.020 1 1047 128 128 PRO HB2 H 2.210 0.020 2 1048 128 128 PRO HB3 H 1.403 0.020 2 1049 128 128 PRO HD2 H 3.505 0.020 2 1050 128 128 PRO HD3 H 3.828 0.020 2 1051 128 128 PRO HG2 H 1.758 0.020 2 1052 128 128 PRO HG3 H 1.274 0.020 2 1053 128 128 PRO C C 174.902 0.300 1 1054 128 128 PRO CA C 62.837 0.300 1 1055 128 128 PRO CB C 32.365 0.300 1 1056 128 128 PRO CD C 50.280 0.300 1 1057 128 128 PRO CG C 27.321 0.300 1 1058 129 129 GLU H H 8.270 0.020 1 1059 129 129 GLU HA H 3.853 0.020 1 1060 129 129 GLU HB2 H 1.865 0.020 2 1061 129 129 GLU HB3 H 1.711 0.020 2 1062 129 129 GLU HG2 H 2.157 0.020 2 1063 129 129 GLU HG3 H 2.053 0.020 2 1064 129 129 GLU C C 175.654 0.300 1 1065 129 129 GLU CA C 57.147 0.300 1 1066 129 129 GLU CB C 29.751 0.300 1 1067 129 129 GLU CG C 36.045 0.300 1 1068 129 129 GLU N N 121.024 0.300 1 1069 130 130 MET H H 7.834 0.020 1 1070 130 130 MET HA H 4.411 0.020 1 1071 130 130 MET HB2 H 1.508 0.020 2 1072 130 130 MET HB3 H 1.739 0.020 2 1073 130 130 MET C C 174.572 0.300 1 1074 130 130 MET CA C 54.627 0.300 1 1075 130 130 MET CB C 36.255 0.300 1 1076 130 130 MET CG C 31.377 0.300 1 1077 130 130 MET N N 122.225 0.300 1 1078 131 131 ASP H H 8.610 0.020 1 1079 131 131 ASP HA H 4.531 0.020 1 1080 131 131 ASP HB2 H 2.867 0.020 2 1081 131 131 ASP HB3 H 2.614 0.020 2 1082 131 131 ASP C C 177.758 0.300 1 1083 131 131 ASP CA C 53.326 0.300 1 1084 131 131 ASP CB C 40.157 0.300 1 1085 131 131 ASP N N 121.837 0.300 1 1086 132 132 MET H H 8.767 0.020 1 1087 132 132 MET HA H 4.790 0.020 1 1088 132 132 MET HB2 H 2.149 0.020 2 1089 132 132 MET HB3 H 1.847 0.020 2 1090 132 132 MET HG2 H 2.907 0.020 2 1091 132 132 MET HG3 H 2.410 0.020 2 1092 132 132 MET C C 178.340 0.300 1 1093 132 132 MET CA C 54.708 0.300 1 1094 132 132 MET CB C 29.260 0.300 1 1095 132 132 MET CG C 31.620 0.300 1 1096 132 132 MET N N 125.538 0.300 1 1097 133 133 THR H H 8.560 0.020 1 1098 133 133 THR HA H 4.083 0.020 1 1099 133 133 THR HB H 4.010 0.020 1 1100 133 133 THR C C 175.792 0.300 1 1101 133 133 THR CA C 66.576 0.300 1 1102 133 133 THR CB C 68.527 0.300 1 1103 133 133 THR CG2 C 20.972 0.300 1 1104 133 133 THR N N 117.449 0.300 1 1105 134 134 ASN H H 8.393 0.020 1 1106 134 134 ASN HA H 4.790 0.020 1 1107 134 134 ASN HB2 H 2.770 0.020 2 1108 134 134 ASN HB3 H 2.530 0.020 2 1109 134 134 ASN HD21 H 6.910 0.020 2 1110 134 134 ASN HD22 H 7.631 0.020 2 1111 134 134 ASN C C 173.182 0.300 1 1112 134 134 ASN CA C 53.073 0.300 1 1113 134 134 ASN CB C 38.056 0.300 1 1114 134 134 ASN N N 116.552 0.300 1 1115 134 134 ASN ND2 N 113.630 0.300 1 1116 135 135 TRP H H 7.660 0.020 1 1117 135 135 TRP HA H 4.794 0.020 1 1118 135 135 TRP HD1 H 7.153 0.020 1 1119 135 135 TRP HE1 H 10.045 0.020 1 1120 135 135 TRP HE3 H 7.462 0.020 1 1121 135 135 TRP HZ2 H 7.277 0.020 1 1122 135 135 TRP HZ3 H 6.750 0.020 1 1123 135 135 TRP C C 174.603 0.300 1 1124 135 135 TRP CA C 56.903 0.300 1 1125 135 135 TRP CB C 31.702 0.300 1 1126 135 135 TRP N N 120.001 0.300 1 1127 135 135 TRP NE1 N 131.063 0.300 1 1128 136 136 LYS H H 9.288 0.020 1 1129 136 136 LYS HA H 4.762 0.020 1 1130 136 136 LYS HB2 H 1.865 0.020 2 1131 136 136 LYS HB3 H 1.687 0.020 2 1132 136 136 LYS C C 175.364 0.300 1 1133 136 136 LYS CA C 54.301 0.300 1 1134 136 136 LYS CB C 35.523 0.300 1 1135 136 136 LYS CD C 29.345 0.300 1 1136 136 136 LYS CE C 42.226 0.300 1 1137 136 136 LYS CG C 24.488 0.300 1 1138 136 136 LYS N N 123.219 0.300 1 1139 137 137 GLU H H 9.253 0.020 1 1140 137 137 GLU HA H 4.320 0.020 1 1141 137 137 GLU HB2 H 2.210 0.020 2 1142 137 137 GLU HB3 H 2.950 0.020 2 1143 137 137 GLU C C 176.442 0.300 1 1144 137 137 GLU CA C 56.846 0.300 1 1145 137 137 GLU CB C 30.800 0.300 1 1146 137 137 GLU CG C 38.040 0.300 1 1147 137 137 GLU N N 129.077 0.300 1 1148 138 138 VAL H H 9.020 0.020 1 1149 138 138 VAL HA H 4.602 0.020 1 1150 138 138 VAL HB H 2.370 0.020 1 1151 138 138 VAL C C 175.507 0.300 1 1152 138 138 VAL CA C 60.671 0.300 1 1153 138 138 VAL CB C 32.597 0.300 1 1154 138 138 VAL CG1 C 21.378 0.300 2 1155 138 138 VAL CG2 C 18.045 0.300 2 1156 138 138 VAL N N 121.436 0.300 1 1157 139 139 PHE H H 7.509 0.020 1 1158 139 139 PHE HA H 4.633 0.020 1 1159 139 139 PHE HB2 H 3.233 0.020 2 1160 139 139 PHE HB3 H 2.516 0.020 2 1161 139 139 PHE C C 172.371 0.300 1 1162 139 139 PHE CA C 58.203 0.300 1 1163 139 139 PHE CB C 42.677 0.300 1 1164 139 139 PHE N N 123.079 0.300 1 1165 140 140 VAL H H 7.322 0.020 1 1166 140 140 VAL HA H 5.010 0.020 1 1167 140 140 VAL HB H 1.865 0.020 1 1168 140 140 VAL C C 173.380 0.300 1 1169 140 140 VAL CA C 59.423 0.300 1 1170 140 140 VAL CB C 33.650 0.300 1 1171 140 140 VAL CG1 C 21.216 0.300 2 1172 140 140 VAL CG2 C 18.452 0.300 2 1173 140 140 VAL N N 124.905 0.300 1 1174 141 141 GLU H H 8.497 0.020 1 1175 141 141 GLU HA H 4.221 0.020 1 1176 141 141 GLU HB2 H 1.769 0.020 2 1177 141 141 GLU HB3 H 1.844 0.020 2 1178 141 141 GLU C C 173.406 0.300 1 1179 141 141 GLU CA C 55.419 0.300 1 1180 141 141 GLU CB C 34.676 0.300 1 1181 141 141 GLU CG C 36.890 0.300 1 1182 141 141 GLU N N 126.565 0.300 1 1183 142 142 LYS H H 8.632 0.020 1 1184 142 142 LYS HA H 3.141 0.020 1 1185 142 142 LYS HB2 H 1.487 0.020 2 1186 142 142 LYS HB3 H 1.190 0.020 2 1187 142 142 LYS C C 176.541 0.300 1 1188 142 142 LYS CA C 57.390 0.300 1 1189 142 142 LYS CB C 32.920 0.300 1 1190 142 142 LYS CD C 29.335 0.300 1 1191 142 142 LYS CE C 43.227 0.300 1 1192 142 142 LYS CG C 24.754 0.300 1 1193 142 142 LYS N N 127.890 0.300 1 1194 143 143 GLY H H 8.249 0.020 1 1195 143 143 GLY HA2 H 3.620 0.020 2 1196 143 143 GLY HA3 H 1.881 0.020 2 1197 143 143 GLY C C 172.862 0.300 1 1198 143 143 GLY CA C 43.353 0.300 1 1199 143 143 GLY N N 115.996 0.300 1 1200 144 144 LEU H H 7.933 0.020 1 1201 144 144 LEU HA H 4.041 0.020 1 1202 144 144 LEU HB2 H 1.441 0.020 2 1203 144 144 LEU HB3 H 1.802 0.020 2 1204 144 144 LEU HG H 1.334 0.020 1 1205 144 144 LEU C C 175.223 0.300 1 1206 144 144 LEU CA C 55.602 0.300 1 1207 144 144 LEU CB C 42.108 0.300 1 1208 144 144 LEU CD1 C 23.688 0.300 2 1209 144 144 LEU CD2 C 25.155 0.300 2 1210 144 144 LEU CG C 27.343 0.300 1 1211 144 144 LEU N N 122.905 0.300 1 1212 145 145 THR H H 8.321 0.020 1 1213 145 145 THR HA H 5.363 0.020 1 1214 145 145 THR HB H 3.710 0.020 1 1215 145 145 THR C C 173.575 0.300 1 1216 145 145 THR CA C 61.861 0.300 1 1217 145 145 THR CB C 70.600 0.300 1 1218 145 145 THR CG2 C 21.000 0.300 1 1219 145 145 THR N N 127.326 0.300 1 1220 146 146 ASP H H 8.331 0.020 1 1221 146 146 ASP HA H 4.419 0.020 1 1222 146 146 ASP HB2 H 2.910 0.020 2 1223 146 146 ASP HB3 H 3.140 0.020 2 1224 146 146 ASP C C 176.750 0.300 1 1225 146 146 ASP CA C 53.245 0.300 1 1226 146 146 ASP CB C 39.582 0.300 1 1227 146 146 ASP N N 127.692 0.300 1 1228 147 147 GLU H H 8.826 0.020 1 1229 147 147 GLU HA H 3.970 0.020 1 1230 147 147 GLU C C 177.927 0.300 1 1231 147 147 GLU CA C 59.679 0.300 1 1232 147 147 GLU CB C 29.101 0.300 1 1233 147 147 GLU CG C 36.255 0.300 1 1234 147 147 GLU N N 116.819 0.300 1 1235 148 148 LYS H H 7.619 0.020 1 1236 148 148 LYS HA H 4.279 0.020 1 1237 148 148 LYS C C 175.211 0.300 1 1238 148 148 LYS CA C 56.334 0.300 1 1239 148 148 LYS CB C 33.560 0.300 1 1240 148 148 LYS CD C 28.776 0.300 1 1241 148 148 LYS CE C 42.026 0.300 1 1242 148 148 LYS CG C 25.540 0.300 1 1243 148 148 LYS N N 116.322 0.300 1 1244 149 149 ASN H H 7.709 0.020 1 1245 149 149 ASN HA H 5.286 0.020 1 1246 149 149 ASN HD21 H 6.950 0.020 2 1247 149 149 ASN HD22 H 7.270 0.020 2 1248 149 149 ASN CA C 50.768 0.300 1 1249 149 149 ASN CB C 41.922 0.300 1 1250 149 149 ASN N N 118.264 0.300 1 1251 149 149 ASN ND2 N 112.327 0.300 1 1252 152 152 THR HA H 4.231 0.020 1 1253 152 152 THR HB H 4.231 0.020 1 1254 152 152 THR C C 173.264 0.300 1 1255 152 152 THR CA C 62.900 0.300 1 1256 152 152 THR CB C 69.400 0.300 1 1257 152 152 THR CG2 C 21.700 0.300 1 1258 153 153 TYR H H 8.505 0.020 1 1259 153 153 TYR HA H 5.335 0.020 1 1260 153 153 TYR HB2 H 2.786 0.020 2 1261 153 153 TYR HB3 H 2.066 0.020 2 1262 153 153 TYR HD1 H 6.688 0.020 3 1263 153 153 TYR HD2 H 6.905 0.020 3 1264 153 153 TYR HE1 H 6.268 0.020 3 1265 153 153 TYR HE2 H 6.443 0.020 3 1266 153 153 TYR HH H 9.273 0.020 1 1267 153 153 TYR C C 171.959 0.300 1 1268 153 153 TYR CA C 55.521 0.300 1 1269 153 153 TYR CB C 40.238 0.300 1 1270 153 153 TYR N N 124.015 0.300 1 1271 154 154 TYR H H 8.535 0.020 1 1272 154 154 TYR HA H 4.348 0.020 1 1273 154 154 TYR HB2 H 2.210 0.020 2 1274 154 154 TYR HB3 H 2.930 0.020 2 1275 154 154 TYR HH H 9.311 0.020 1 1276 154 154 TYR C C 173.475 0.300 1 1277 154 154 TYR CA C 56.171 0.300 1 1278 154 154 TYR CB C 44.160 0.300 1 1279 154 154 TYR N N 117.975 0.300 1 1280 155 155 TYR H H 8.993 0.020 1 1281 155 155 TYR HA H 4.771 0.020 1 1282 155 155 TYR HB2 H 2.685 0.020 2 1283 155 155 TYR HB3 H 3.031 0.020 2 1284 155 155 TYR HH H 9.274 0.020 1 1285 155 155 TYR C C 174.991 0.300 1 1286 155 155 TYR CA C 56.984 0.300 1 1287 155 155 TYR CB C 39.181 0.300 1 1288 155 155 TYR N N 121.578 0.300 1 1289 156 156 HIS H H 9.196 0.020 1 1290 156 156 HIS HA H 5.461 0.020 1 1291 156 156 HIS HB2 H 2.653 0.020 2 1292 156 156 HIS HB3 H 3.392 0.020 2 1293 156 156 HIS C C 176.857 0.300 1 1294 156 156 HIS CA C 54.870 0.300 1 1295 156 156 HIS CB C 33.617 0.300 1 1296 156 156 HIS N N 118.964 0.300 1 1297 157 157 VAL H H 8.713 0.020 1 1298 157 157 VAL HA H 5.421 0.020 1 1299 157 157 VAL HB H 1.820 0.020 1 1300 157 157 VAL C C 174.945 0.300 1 1301 157 157 VAL CA C 61.211 0.300 1 1302 157 157 VAL CB C 34.548 0.300 1 1303 157 157 VAL CG1 C 22.070 0.300 2 1304 157 157 VAL CG2 C 20.572 0.300 2 1305 157 157 VAL N N 123.592 0.300 1 1306 158 158 TYR H H 9.509 0.020 1 1307 158 158 TYR HA H 5.912 0.020 1 1308 158 158 TYR HB2 H 3.139 0.020 2 1309 158 158 TYR HB3 H 2.851 0.020 2 1310 158 158 TYR HH H 9.018 0.020 1 1311 158 158 TYR C C 175.432 0.300 1 1312 158 158 TYR CA C 55.390 0.300 1 1313 158 158 TYR CB C 42.921 0.300 1 1314 158 158 TYR N N 124.531 0.300 1 1315 159 159 GLU H H 9.397 0.020 1 1316 159 159 GLU HA H 5.165 0.020 1 1317 159 159 GLU HB2 H 1.860 0.020 2 1318 159 159 GLU HB3 H 2.135 0.020 2 1319 159 159 GLU C C 175.549 0.300 1 1320 159 159 GLU CA C 54.789 0.300 1 1321 159 159 GLU CB C 33.670 0.300 1 1322 159 159 GLU CG C 36.905 0.300 1 1323 159 159 GLU N N 120.223 0.300 1 1324 160 160 LYS H H 7.920 0.020 1 1325 160 160 LYS HA H 3.302 0.020 1 1326 160 160 LYS HB2 H 1.277 0.020 2 1327 160 160 LYS HB3 H 0.660 0.020 2 1328 160 160 LYS HD2 H 1.365 0.020 2 1329 160 160 LYS HD3 H 1.239 0.020 2 1330 160 160 LYS HG2 H 0.413 0.020 2 1331 160 160 LYS HG3 H 0.623 0.020 2 1332 160 160 LYS C C 176.724 0.300 1 1333 160 160 LYS CA C 57.309 0.300 1 1334 160 160 LYS CB C 32.028 0.300 1 1335 160 160 LYS CD C 28.613 0.300 1 1336 160 160 LYS CE C 42.026 0.300 1 1337 160 160 LYS CG C 24.549 0.300 1 1338 160 160 LYS N N 126.645 0.300 1 1339 161 161 GLN H H 8.179 0.020 1 1340 161 161 GLN HA H 4.193 0.020 1 1341 161 161 GLN HB2 H 1.917 0.020 2 1342 161 161 GLN HB3 H 1.716 0.020 2 1343 161 161 GLN HE21 H 7.105 0.020 2 1344 161 161 GLN HE22 H 7.153 0.020 2 1345 161 161 GLN C C 175.247 0.300 1 1346 161 161 GLN CA C 55.309 0.300 1 1347 161 161 GLN CB C 29.264 0.300 1 1348 161 161 GLN CG C 33.380 0.300 1 1349 161 161 GLN N N 123.420 0.300 1 1350 161 161 GLN NE2 N 113.011 0.300 1 1351 162 162 GLN H H 8.298 0.020 1 1352 162 162 GLN N N 121.182 0.300 1 stop_ save_