data_5741 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1NH, 13C and 15N Chemical shift assignments for the ternary DHFR:FOLATE:DHNADPH complex ; _BMRB_accession_number 5741 _BMRB_flat_file_name bmr5741.str _Entry_type original _Submission_date 2003-03-14 _Accession_date 2003-03-14 _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 Osborne Michael J. . 2 Venkitakrishnan Rani P. . 3 Dyson H. Jane . 4 Wright Peter E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 725 "13C chemical shifts" 457 "15N chemical shifts" 150 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-10-08 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5740 'DHFR:FOLATE:NADP+ complex' stop_ _Original_release_date 2003-10-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Diagnostic Chemical Shift Markers for Loop Conformation and Substrate and Cofactor Binding in Dihydrofolate Reductase Complexes ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22864623 _PubMed_ID 14500880 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Osborne Michael J. . 2 Venkitakrishnan Rani P. . 3 Dyson H. Jane . 4 Wright Peter E. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 12 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2230 _Page_last 2238 _Year 2003 _Details . loop_ _Keyword 'chemical shift' 'Met20 loop conformation' stop_ save_ ################################## # Molecular system description # ################################## save_system_DHFR _Saveframe_category molecular_system _Mol_system_name 'Dihydrofolate reductase' _Abbreviation_common DHFR _Enzyme_commission_number 1.5.1.3 loop_ _Mol_system_component_name _Mol_label DHFR $DHFR FOL $FOL DHNADP $NDP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function reductase stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DHFR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'dihydrofolate reducatse' _Abbreviation_common DHFR _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 159 _Mol_residue_sequence ; MISLIAALAVDRVIGMENAM PWNLPADLAWFKRNTLDKPV IMGRHTWESIGRPLPGRKNI ILSSQPGTDDRVTWVKSVDE AIAACGDVPEIMVIGGGRVY EQFLPKAQKLYLTHIDAEVE GDTHFPDYEPDDWESVFSEF HDADAQNSHSYCFEILERR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ILE 3 SER 4 LEU 5 ILE 6 ALA 7 ALA 8 LEU 9 ALA 10 VAL 11 ASP 12 ARG 13 VAL 14 ILE 15 GLY 16 MET 17 GLU 18 ASN 19 ALA 20 MET 21 PRO 22 TRP 23 ASN 24 LEU 25 PRO 26 ALA 27 ASP 28 LEU 29 ALA 30 TRP 31 PHE 32 LYS 33 ARG 34 ASN 35 THR 36 LEU 37 ASP 38 LYS 39 PRO 40 VAL 41 ILE 42 MET 43 GLY 44 ARG 45 HIS 46 THR 47 TRP 48 GLU 49 SER 50 ILE 51 GLY 52 ARG 53 PRO 54 LEU 55 PRO 56 GLY 57 ARG 58 LYS 59 ASN 60 ILE 61 ILE 62 LEU 63 SER 64 SER 65 GLN 66 PRO 67 GLY 68 THR 69 ASP 70 ASP 71 ARG 72 VAL 73 THR 74 TRP 75 VAL 76 LYS 77 SER 78 VAL 79 ASP 80 GLU 81 ALA 82 ILE 83 ALA 84 ALA 85 CYS 86 GLY 87 ASP 88 VAL 89 PRO 90 GLU 91 ILE 92 MET 93 VAL 94 ILE 95 GLY 96 GLY 97 GLY 98 ARG 99 VAL 100 TYR 101 GLU 102 GLN 103 PHE 104 LEU 105 PRO 106 LYS 107 ALA 108 GLN 109 LYS 110 LEU 111 TYR 112 LEU 113 THR 114 HIS 115 ILE 116 ASP 117 ALA 118 GLU 119 VAL 120 GLU 121 GLY 122 ASP 123 THR 124 HIS 125 PHE 126 PRO 127 ASP 128 TYR 129 GLU 130 PRO 131 ASP 132 ASP 133 TRP 134 GLU 135 SER 136 VAL 137 PHE 138 SER 139 GLU 140 PHE 141 HIS 142 ASP 143 ALA 144 ASP 145 ALA 146 GLN 147 ASN 148 SER 149 HIS 150 SER 151 TYR 152 CYS 153 PHE 154 GLU 155 ILE 156 LEU 157 GLU 158 ARG 159 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 11492 Dihydrofolate_Reductase_from_E._coli 100.00 158 98.74 99.37 1.64e-110 BMRB 25019 DHFR 100.00 159 99.37 100.00 2.77e-113 BMRB 4554 DHFR 100.00 159 99.37 100.00 2.77e-113 BMRB 5740 DHFR 100.00 159 100.00 100.00 8.98e-114 PDB 1DDR "Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With Methotrexate And Urea" 100.00 159 99.37 100.00 2.77e-113 PDB 1DDS "Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With Methotrexate" 100.00 159 99.37 100.00 2.77e-113 PDB 1DHI "Long-Range Structural Effects In A Second-Site Revertant Of A Mutant Dihydrofolate Reductase" 100.00 159 99.37 99.37 4.43e-113 PDB 1DHJ "Long-Range Structural Effects In A Second-Site Revertant Of A Mutant Dihydrofolate Reductase" 100.00 159 98.74 98.74 5.91e-112 PDB 1DRA "Crystal Structure Of Unliganded Escherichia Coli Dihydrofolate Reductase. Ligand-Induced Conformational Changes And Cooperativi" 100.00 159 99.37 100.00 3.34e-113 PDB 1DRB "Crystal Structure Of Unliganded Escherichia Coli Dihydrofolate Reductase. Ligand-Induced Conformational Changes And Cooperativi" 100.00 159 99.37 99.37 2.07e-112 PDB 1DRE "Dihydrofolate Reductase Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" 100.00 159 100.00 100.00 8.98e-114 PDB 1DRH "Isomorphous Crystal Structures Of Escherichia Coli Dihydrofolate Reductase Complexed With Folate, 5- Deazafolate And 5,10-Didea" 100.00 159 100.00 100.00 8.98e-114 PDB 1DYH "Isomorphous Crystal Structures Of Escherichia Coli Dihydrofolate Reductase Complexed With Folate, 5- Deazafolate And 5,10-Didea" 100.00 159 100.00 100.00 8.98e-114 PDB 1DYI "Isomorphous Crystal Structures Of Escherichia Coli Dihydrofolate Reductase Complexed With Folate, 5- Deazafolate And 5,10-Didea" 100.00 159 100.00 100.00 8.98e-114 PDB 1DYJ "Isomorphous Crystal Structures Of Escherichia Coli Dihydrofolate Reductase Complexed With Folate, 5- Deazafolate And 5,10-Didea" 100.00 159 100.00 100.00 8.98e-114 PDB 1JOL "The Crystal Structure Of The Binary Complex Between Folinic Acid (leucovorin) And E. Coli Dihydrofolate Reductase" 100.00 159 100.00 100.00 8.98e-114 PDB 1JOM "The Crystal Structure Of The Binary Complex Between Folinic Acid (leucovorin) And E. Coli Dihydrofolate Reductase" 100.00 159 100.00 100.00 8.98e-114 PDB 1RA1 "Dihydrofolate Reductase Complexed With Nicotinamide Adenine Dinucleotide Phosphate (Reduced Form)" 100.00 159 100.00 100.00 8.98e-114 PDB 1RA2 "Dihydrofolate Reductase Complexed With Folate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" 100.00 159 100.00 100.00 8.98e-114 PDB 1RA3 "Dihydrofolate Reductase Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (oxidized Form)" 100.00 159 100.00 100.00 8.98e-114 PDB 1RA8 "Dihydrofolate Reductase Complexed With Folate And 2- Monophosphoadenosine 5'-diphosphoribose" 100.00 159 100.00 100.00 8.98e-114 PDB 1RA9 "Dihydrofolate Reductase Complexed With Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" 100.00 159 100.00 100.00 8.98e-114 PDB 1RB2 "Dihydrofolate Reductase Complexed With Folate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" 100.00 159 100.00 100.00 8.98e-114 PDB 1RB3 "Dihydrofolate Reductase Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (oxidized Form)" 100.00 159 100.00 100.00 8.98e-114 PDB 1RC4 "Dihydrofolate Reductase Complexed With 5,10- Dideazatetrahydrofolate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized " 100.00 159 100.00 100.00 8.98e-114 PDB 1RD7 "Dihydrofolate Reductase Complexed With Folate" 100.00 159 100.00 100.00 8.98e-114 PDB 1RE7 "Dihydrofolate Reductase Complexed With Folate" 100.00 159 100.00 100.00 8.98e-114 PDB 1RF7 "Structure Of Dihydrofolate Reductase Complexed With Dihydrofolate" 100.00 159 100.00 100.00 8.98e-114 PDB 1RG7 "Dihydrofolate Reductase Complexed With Methotrexate" 100.00 159 100.00 100.00 8.98e-114 PDB 1RH3 "Dihydrofolate Reductase Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (Reduced Form)" 100.00 159 100.00 100.00 8.98e-114 PDB 1RX1 "Dihydrofolate Reductase (e.c.1.5.1.3) Complexed With Nicotinamide Adenine Dinucleotide Phosphate (reduced Form)" 100.00 159 100.00 100.00 8.98e-114 PDB 1RX2 "Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With With Folate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form" 100.00 159 100.00 100.00 8.98e-114 PDB 1RX3 "Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (Reduced Form" 100.00 159 100.00 100.00 8.98e-114 PDB 1RX4 "Dihydrofolate Reductase (e.c.1.5.1.3) Complexed With 5,10- Dideazatetrahydrofolate And 2'-monophosphoadenosine 5'- Diphosphorib" 100.00 159 100.00 100.00 8.98e-114 PDB 1RX5 "Dihydrofolate Reductase (e.c.1.5.1.3) Complexed With 5,10- Dideazatetrahydrofolate" 100.00 159 100.00 100.00 8.98e-114 PDB 1RX6 "Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With 5,10- Dideazatetrahydrofolate And Nicotinamide Adenine Dinucleotide Phosph" 100.00 159 100.00 100.00 8.98e-114 PDB 1RX7 "Structure Of Dihydrofolate Reductase Complexed With Folate" 100.00 159 100.00 100.00 8.98e-114 PDB 1RX8 "Dihydrofolate Reductase Complexed With Folate And 2'- Monophosphoadenosine 5'-Diphosphoribose" 100.00 159 100.00 100.00 8.98e-114 PDB 1RX9 "Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" 100.00 159 100.00 100.00 8.98e-114 PDB 1TDR "Expression, Characterization, And Crystallographic Analysis Of Telluromethionyl Dihydrofolate Reductase" 100.00 159 99.37 100.00 2.40e-113 PDB 2ANO "Crystal Structure Of E.coli Dihydrofolate Reductase In Complex With Nadph And The Inhibitor Ms-sh08-17" 100.00 159 100.00 100.00 8.98e-114 PDB 2ANQ "Crystal Structure Of E.coli Dhfr In Complex With Nadph And The Inhibitor Compound 10a." 100.00 159 100.00 100.00 8.98e-114 PDB 2DRC "Investigation Of The Functional Role Of Tryptophan-22 In Escherichia Coli Dihydrofolate Reductase By Site-Directed Mutagenesis" 100.00 159 99.37 100.00 8.17e-113 PDB 2INQ "Neutron Crystal Structure Of Escherichia Coli Dihydrofolate Reductase Bound To The Anti-Cancer Drug, Methotrexate" 100.00 159 100.00 100.00 8.98e-114 PDB 3DAU "Crystal Structure Of The Ternary Mtx Nadph Complex Of Escherichia Coli Dihydrofolate Reductase" 100.00 159 99.37 100.00 2.77e-113 PDB 3DRC "Investigation Of The Functional Role Of Tryptophan-22 In Escherichia Coli Dihydrofolate Reductase By Site-Directed Mutagenesis" 100.00 159 100.00 100.00 8.98e-114 PDB 3K74 "Disruption Of Protein Dynamics By An Allosteric Effector Antibody" 100.00 159 99.37 100.00 2.77e-113 PDB 3KFY "Dynamic Switching And Partial Occupancies Of A Small Molecule Inhibitor Complex Of Dhfr" 100.00 159 100.00 100.00 8.98e-114 PDB 3OCH "Chemically Self-Assembled Antibody Nanorings (Csans): Design And Characterization Of An Anti-Cd3 Igm Biomimetic" 100.00 159 100.00 100.00 8.98e-114 PDB 3QL0 "Crystal Structure Of N23pp/s148a Mutant Of E. Coli Dihydrofolate Reductase" 100.63 160 97.50 98.75 1.96e-109 PDB 3QL3 "Re-refined Coordinates For Pdb Entry 1rx2" 100.00 159 100.00 100.00 8.98e-114 PDB 3QYL "Sensitivity Of Receptor Internal Motions To Ligand Binding Affinity And Kinetic Off-rate" 100.00 159 100.00 100.00 8.98e-114 PDB 3QYO "Sensitivity Of Receptor Internal Motions To Ligand Binding Affinity And Kinetic Off-rate" 100.00 159 100.00 100.00 8.98e-114 PDB 3R33 "Evidence For Dynamic Motion In Proteins As A Mechanism For Ligand Dissociation" 100.00 159 100.00 100.00 8.98e-114 PDB 4DFR "Crystal Structures Of Escherichia Coli And Lactobacillus Casei Dihydrofolate Reductase Refined At 1.7 Angstroms Resolution. I. " 100.00 159 99.37 100.00 2.40e-113 PDB 4EIG "Ca1698 Camel Antibody Fragment In Complex With Dhfr" 100.00 159 99.37 100.00 2.77e-113 PDB 4EIZ "Structure Of Nb113 Bound To Apodhfr" 100.00 159 99.37 100.00 2.77e-113 PDB 4EJ1 "Binding Of Nb113 Camelid Antibody Fragment With The Binary Dhfr:folate Complex" 100.00 159 99.37 100.00 2.77e-113 PDB 4FHB "Enhancing Dhfr Catalysis By Binding Of An Allosteric Regulator Nanobody (nb179)" 100.00 159 99.37 100.00 2.77e-113 PDB 4I13 "Nanobody Ca1697 Binding To The Dhfr.folate Binary Complex" 100.00 159 99.37 100.00 2.77e-113 PDB 4I1N "R104a-ca1697 Nanobody Binding To The Binary Dhfr.folate Complex" 100.00 159 99.37 100.00 2.77e-113 PDB 4KJJ "Cryogenic Wt Dhfr" 100.00 159 99.37 100.00 2.77e-113 PDB 4KJK "Room Temperature Wt Dhfr" 100.00 159 99.37 100.00 2.77e-113 PDB 4KJL "Room Temperature N23pps148a Dhfr" 100.63 160 97.50 98.75 1.96e-109 PDB 4NX6 "Single Room Temperature Model Of Dhfr" 100.00 159 99.37 100.00 2.77e-113 PDB 4NX7 "Single Cryogenic Temperature Model Of Dhfr" 100.00 159 99.37 100.00 2.77e-113 PDB 4P3Q "Room-temperature Wt Dhfr, Time-averaged Ensemble" 100.00 159 99.37 100.00 2.77e-113 PDB 4P3R "Cryogenic Wt Dhfr, Time-averaged Ensemble" 100.00 159 99.37 100.00 2.77e-113 PDB 4P66 "Electrostatics Of Active Site Microenvironments Of E. Coli Dhfr" 100.00 159 97.48 98.11 5.40e-110 PDB 4P68 "Electrostatics Of Active Site Microenvironments For E. Coli Dhfr" 100.00 159 97.48 98.11 3.93e-110 PDB 4PSS "Multiconformer Model For Escherichia Coli Dihydrofolate Reductase At 100k" 100.00 159 98.74 99.37 1.02e-111 PDB 4PST "Multiconformer Model For Escherichia Coli Dihydrofolate Reductase At 277 K" 100.00 159 98.74 99.37 1.02e-111 PDB 4PSY "100k Crystal Structure Of Escherichia Coli Dihydrofolate Reductase" 100.00 159 98.74 99.37 1.02e-111 PDB 4PTH "Ensemble Model For Escherichia Coli Dihydrofolate Reductase At 100k" 100.00 159 98.74 99.37 1.02e-111 PDB 4PTJ "Ensemble Model For Escherichia Coli Dihydrofolate Reductase At 277k" 100.00 159 98.74 99.37 1.02e-111 PDB 4QLE "Crystal Structure Of I14a Dhfr Mutant Complexed With Folate And Nadp+" 100.00 159 98.74 99.37 1.56e-112 PDB 4QLF "Crystal Structure Of I14g Dhfr Mutant Complexed With Folate And Nadp+" 100.00 159 98.74 99.37 5.07e-112 PDB 4QLG "Crystal Structure Of I14v Dhfr Mutant Complexed With Folate And Nadp+" 100.00 159 98.74 100.00 4.84e-113 PDB 4RGC "277k Crystal Structure Of Escherichia Coli Dihydrofolate Reductase" 100.00 159 98.74 99.37 1.02e-111 PDB 5DFR "Crystal Structure Of Unliganded Escherichia Coli Dihydrofolate Reductase. Ligand-Induced Conformational Changes And Cooperativi" 100.00 159 100.00 100.00 8.98e-114 PDB 6DFR "Crystal Structures Of Escherichia Coli Dihydrofolate Reductase. The Nadp+ Holoenzyme And The Folate(Dot)nadp+ Ternary Complex. " 100.00 159 100.00 100.00 8.98e-114 PDB 7DFR "Crystal Structures Of Escherichia Coli Dihydrofolate Reductase. The Nadp+ Holoenzyme And The Folate(Dot)nadp+ Ternary Complex. " 100.00 159 100.00 100.00 8.98e-114 DBJ BAA05974 "fusion protein, composed of HCV p21 (NS2), E.coli dihydroforate reductase, substrate polypeptide for HCV serine proteinase and " 99.37 847 99.37 100.00 5.38e-105 DBJ BAB33474 "dihydrofolate reductase type I; trimethoprim resistance [Escherichia coli O157:H7 str. Sakai]" 100.00 159 98.74 99.37 9.77e-112 DBJ BAB96616 "dihydrofolate reductase [Escherichia coli str. K-12 substr. W3110]" 100.00 159 99.37 100.00 2.77e-113 DBJ BAG75573 "dihydrofolate reductase [Escherichia coli SE11]" 100.00 159 99.37 100.00 2.77e-113 DBJ BAI23410 "dihydrofolate reductase [Escherichia coli O26:H11 str. 11368]" 100.00 159 99.37 100.00 2.77e-113 EMBL CAA28755 "unnamed protein product [Escherichia coli]" 100.00 159 98.11 99.37 1.95e-111 EMBL CAP74618 "Dihydrofolate reductase [Escherichia coli LF82]" 100.00 159 99.37 100.00 2.77e-113 EMBL CAQ30568 "dihydrofolate reductase [Escherichia coli BL21(DE3)]" 100.00 159 99.37 100.00 2.77e-113 EMBL CAQ87642 "dihydrofolate reductase [Escherichia fergusonii ATCC 35469]" 100.00 159 99.37 100.00 2.77e-113 EMBL CAQ96940 "dihydrofolate reductase [Escherichia coli IAI1]" 100.00 159 99.37 100.00 2.77e-113 GB AAA87976 "dihydrofolate reductase [Escherichia coli]" 100.00 159 99.37 100.00 2.77e-113 GB AAC73159 "dihydrofolate reductase [Escherichia coli str. K-12 substr. MG1655]" 100.00 159 99.37 100.00 2.77e-113 GB AAG54351 "dihydrofolate reductase type I; trimethoprim resistance [Escherichia coli O157:H7 str. EDL933]" 100.00 159 98.74 99.37 9.77e-112 GB AAN41711 "dihydrofolate reductase type I [Shigella flexneri 2a str. 301]" 100.00 159 99.37 100.00 2.77e-113 GB AAN78554 "Dihydrofolate reductase [Escherichia coli CFT073]" 100.00 204 99.37 100.00 3.90e-113 REF NP_285743 "dihydrofolate reductase [Escherichia coli O157:H7 str. EDL933]" 100.00 159 98.74 99.37 9.77e-112 REF NP_308078 "dihydrofolate reductase [Escherichia coli O157:H7 str. Sakai]" 100.00 159 98.74 99.37 9.77e-112 REF NP_414590 "dihydrofolate reductase [Escherichia coli str. K-12 substr. MG1655]" 100.00 159 99.37 100.00 2.77e-113 REF NP_706004 "dihydrofolate reductase [Shigella flexneri 2a str. 301]" 100.00 159 99.37 100.00 2.77e-113 REF NP_752010 "dihydrofolate reductase [Escherichia coli CFT073]" 100.00 204 99.37 100.00 3.90e-113 SP P0ABQ4 "RecName: Full=Dihydrofolate reductase [Escherichia coli K-12]" 100.00 159 99.37 100.00 2.77e-113 SP P0ABQ5 "RecName: Full=Dihydrofolate reductase [Escherichia coli CFT073]" 100.00 159 99.37 100.00 2.77e-113 SP P0ABQ6 "RecName: Full=Dihydrofolate reductase [Shigella flexneri]" 100.00 159 99.37 100.00 2.77e-113 stop_ save_ ############# # Ligands # ############# save_FOL _Saveframe_category ligand _Mol_type non-polymer _Name_common "FOL (FOLIC ACID)" _BMRB_code . _PDB_code FOL _Molecular_mass 441.397 _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 Thu Jun 16 10:19:21 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? NA2 NA2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C4A C4A C . 0 . ? N5 N5 N . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? N8 N8 N . 0 . ? C8A C8A C . 0 . ? C9 C9 C . 0 . ? N10 N10 N . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C C C . 0 . ? O O O . 0 . ? N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? CT CT C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? H7 H7 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? HN0 HN0 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? HN HN H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HOE2 HOE2 H . 0 . ? HO2 HO2 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 N1 C2 ? ? SING N1 C8A ? ? SING N1 HN1 ? ? SING C2 NA2 ? ? DOUB C2 N3 ? ? SING NA2 HN21 ? ? SING NA2 HN22 ? ? SING N3 C4 ? ? DOUB C4 O4 ? ? SING C4 C4A ? ? SING C4A N5 ? ? DOUB C4A C8A ? ? DOUB N5 C6 ? ? SING C6 C7 ? ? SING C6 C9 ? ? DOUB C7 N8 ? ? SING C7 H7 ? ? SING N8 C8A ? ? SING C9 N10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING N10 C14 ? ? SING N10 HN0 ? ? DOUB C11 C12 ? ? SING C11 C16 ? ? SING C11 C ? ? SING C12 C13 ? ? SING C12 H12 ? ? DOUB C13 C14 ? ? SING C13 H13 ? ? SING C14 C15 ? ? DOUB C15 C16 ? ? SING C15 H15 ? ? SING C16 H16 ? ? DOUB C O ? ? SING C N ? ? SING N CA ? ? SING N HN ? ? SING CA CB ? ? SING CA CT ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CG CD ? ? SING CG HG1 ? ? SING CG HG2 ? ? DOUB CD OE1 ? ? SING CD OE2 ? ? SING OE2 HOE2 ? ? DOUB CT O1 ? ? SING CT O2 ? ? SING O2 HO2 ? ? 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 Thu Jun 16 10:37:40 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 _Plasmid $DHFR 'E. coli' 562 Bacteria . Escherichia coli pET-22b+ 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' . . . . . 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 1.2 mM '[U-13C; U-15N]' $FOL 20 mM . $NDP 20 mM . 'potassium chloride' 100 mM . EDTA 1 mM . DTT 1 mM . 'potassium phosphate' 50 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_C(CO)NH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details 'All buffers purged with Argon gas.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.8 0.2 na temperature 306.4 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N HSQC' '1H-13C HSQC' HNCACB CBCA(CO)NH C(CO)NH-TOCSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _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 MET CA C 55.18 0.25 1 2 . 1 MET CB C 32.71 0.25 1 3 . 1 MET CG C 30.08 0.25 1 4 . 1 MET HA H 4.24 0.03 1 5 . 1 MET HB2 H 2.40 0.03 2 6 . 1 MET HB3 H 2.31 0.03 2 7 . 1 MET HG2 H 2.68 0.03 2 8 . 1 MET HG3 H 2.59 0.03 2 9 . 2 ILE CA C 61.69 0.25 1 10 . 2 ILE CB C 39.18 0.25 1 11 . 2 ILE CD1 C 13.62 0.25 1 12 . 2 ILE CG1 C 28.86 0.25 2 13 . 2 ILE CG2 C 17.76 0.25 2 14 . 2 ILE HA H 4.62 0.03 1 15 . 2 ILE HB H 1.95 0.03 1 16 . 2 ILE HD1 H 1.02 0.03 1 17 . 2 ILE HG13 H 1.83 0.03 1 18 . 2 ILE HG2 H 0.91 0.03 1 19 . 2 ILE H H 9.50 0.03 1 20 . 2 ILE N N 124.60 0.15 1 21 . 3 SER CA C 55.62 0.25 1 22 . 3 SER CB C 65.69 0.25 1 23 . 3 SER HA H 5.98 0.03 1 24 . 3 SER HB2 H 4.24 0.03 2 25 . 3 SER HB3 H 3.80 0.03 2 26 . 3 SER H H 9.51 0.03 1 27 . 3 SER N N 125.75 0.15 1 28 . 4 LEU CA C 53.54 0.25 1 29 . 4 LEU CB C 43.49 0.25 1 30 . 4 LEU CD1 C 25.85 0.25 2 31 . 4 LEU CD2 C 25.26 0.25 2 32 . 4 LEU CG C 29.61 0.25 1 33 . 4 LEU HA H 5.53 0.03 1 34 . 4 LEU HB2 H 1.89 0.03 2 35 . 4 LEU HB3 H 1.72 0.03 2 36 . 4 LEU HD1 H 1.02 0.03 2 37 . 4 LEU HD2 H 0.97 0.03 2 38 . 4 LEU HG H 1.93 0.03 1 39 . 4 LEU H H 8.62 0.03 1 40 . 4 LEU N N 121.88 0.15 1 41 . 5 ILE CA C 57.85 0.25 1 42 . 5 ILE CB C 43.01 0.25 1 43 . 5 ILE CD1 C 15.08 0.25 1 44 . 5 ILE CG1 C 27.82 0.25 2 45 . 5 ILE CG2 C 16.25 0.25 2 46 . 5 ILE HA H 6.03 0.03 1 47 . 5 ILE HB H 1.20 0.03 1 48 . 5 ILE HD1 H 0.34 0.03 1 49 . 5 ILE HG12 H 2.17 0.03 1 50 . 5 ILE HG13 H 2.17 0.03 1 51 . 5 ILE HG2 H 1.02 0.03 1 52 . 5 ILE H H 8.68 0.03 1 53 . 5 ILE N N 120.16 0.15 1 54 . 6 ALA CA C 52.75 0.25 1 55 . 6 ALA CB C 25.24 0.25 1 56 . 6 ALA HA H 4.72 0.03 1 57 . 6 ALA HB H 0.76 0.03 1 58 . 6 ALA H H 8.62 0.03 1 59 . 6 ALA N N 126.54 0.15 1 60 . 7 ALA CA C 50.38 0.25 1 61 . 7 ALA CB C 19.85 0.25 1 62 . 7 ALA HA H 4.77 0.03 1 63 . 7 ALA HB H 1.12 0.03 1 64 . 7 ALA H H 7.92 0.03 1 65 . 7 ALA N N 122.07 0.15 1 66 . 8 LEU CA C 53.32 0.25 1 67 . 8 LEU CB C 45.26 0.25 1 68 . 8 LEU CD1 C 25.51 0.25 1 69 . 8 LEU CD2 C 25.51 0.25 1 70 . 8 LEU CG C 28.22 0.25 1 71 . 8 LEU HA H 4.70 0.03 1 72 . 8 LEU HB3 H 1.47 0.03 2 73 . 8 LEU HD1 H 0.44 0.03 2 74 . 8 LEU HD2 H 0.33 0.03 2 75 . 8 LEU HG H 1.29 0.03 1 76 . 8 LEU H H 9.02 0.03 1 77 . 8 LEU N N 122.35 0.15 1 78 . 9 ALA CA C 49.93 0.25 1 79 . 9 ALA CB C 19.59 0.25 1 80 . 9 ALA HA H 4.98 0.03 1 81 . 9 ALA HB H 1.64 0.03 1 82 . 9 ALA H H 8.86 0.03 1 83 . 9 ALA N N 125.15 0.15 1 84 . 10 VAL CA C 64.91 0.25 1 85 . 10 VAL CB C 31.75 0.25 1 86 . 10 VAL CG1 C 21.04 0.25 2 87 . 10 VAL CG2 C 22.63 0.25 2 88 . 10 VAL HA H 3.83 0.03 1 89 . 10 VAL HB H 2.12 0.03 1 90 . 10 VAL HG1 H 1.02 0.03 2 91 . 10 VAL HG2 H 1.08 0.03 2 92 . 10 VAL H H 7.82 0.03 1 93 . 10 VAL N N 118.21 0.15 1 94 . 11 ASP CA C 55.80 0.25 1 95 . 11 ASP CB C 39.23 0.25 1 96 . 11 ASP HA H 4.38 0.03 1 97 . 11 ASP HB2 H 2.90 0.03 2 98 . 11 ASP HB3 H 3.13 0.03 2 99 . 11 ASP H H 9.09 0.03 1 100 . 11 ASP N N 122.02 0.15 1 101 . 12 ARG CA C 57.51 0.25 1 102 . 12 ARG CB C 27.40 0.25 1 103 . 12 ARG CD C 43.56 0.25 1 104 . 12 ARG HA H 3.73 0.03 1 105 . 12 ARG HD2 H 3.25 0.03 2 106 . 12 ARG HD3 H 3.39 0.03 2 107 . 12 ARG H H 8.57 0.03 1 108 . 12 ARG N N 107.81 0.15 1 109 . 13 VAL CA C 64.87 0.25 1 110 . 13 VAL CB C 32.61 0.25 1 111 . 13 VAL CG1 C 22.88 0.25 1 112 . 13 VAL CG2 C 20.51 0.25 1 113 . 13 VAL HA H 3.80 0.03 1 114 . 13 VAL HB H 1.82 0.03 1 115 . 13 VAL HG1 H 1.03 0.03 2 116 . 13 VAL HG2 H 0.82 0.03 2 117 . 13 VAL H H 6.97 0.03 1 118 . 13 VAL N N 120.70 0.15 1 119 . 14 ILE CA C 59.49 0.25 1 120 . 14 ILE CB C 40.92 0.25 1 121 . 14 ILE CD1 C 14.10 0.25 1 122 . 14 ILE CG2 C 17.78 0.25 2 123 . 14 ILE HA H 4.99 0.03 1 124 . 14 ILE HB H 2.09 0.03 1 125 . 14 ILE HD1 H 1.09 0.03 1 126 . 14 ILE HG13 H 1.40 0.03 1 127 . 14 ILE HG2 H 1.18 0.03 1 128 . 14 ILE H H 8.01 0.03 1 129 . 14 ILE N N 118.96 0.15 1 130 . 15 GLY CA C 45.43 0.25 1 131 . 15 GLY HA2 H 3.96 0.03 2 132 . 15 GLY HA3 H 4.20 0.03 2 133 . 15 GLY H H 8.57 0.03 1 134 . 15 GLY N N 107.80 0.15 1 135 . 16 MET H H 8.46 0.03 1 136 . 16 MET N N 119.14 0.15 1 137 . 17 GLU CA C 59.14 0.25 1 138 . 17 GLU CB C 28.82 0.25 1 139 . 17 GLU CG C 35.34 0.25 1 140 . 17 GLU HA H 3.82 0.03 1 141 . 17 GLU HB3 H 2.10 0.03 2 142 . 17 GLU HG2 H 2.27 0.03 2 143 . 17 GLU HG3 H 2.39 0.03 2 144 . 17 GLU H H 9.00 0.03 1 145 . 17 GLU N N 123.37 0.15 1 146 . 18 ASN CA C 54.09 0.25 1 147 . 18 ASN CB C 37.94 0.25 1 148 . 18 ASN HA H 4.41 0.03 1 149 . 18 ASN HB2 H 2.83 0.03 1 150 . 18 ASN HB3 H 2.83 0.03 1 151 . 18 ASN H H 8.41 0.03 1 152 . 18 ASN N N 114.53 0.15 1 153 . 19 ALA CA C 51.34 0.25 1 154 . 19 ALA CB C 19.71 0.25 1 155 . 19 ALA HA H 4.33 0.03 1 156 . 19 ALA HB H 1.27 0.03 1 157 . 19 ALA H H 7.89 0.03 1 158 . 19 ALA N N 121.35 0.15 1 159 . 20 MET CA C 51.85 0.25 1 160 . 20 MET CB C 31.20 0.25 1 161 . 20 MET HA H 4.32 0.03 1 162 . 20 MET H H 7.66 0.03 1 163 . 20 MET N N 118.61 0.15 1 164 . 21 PRO CA C 63.47 0.25 1 165 . 21 PRO CB C 31.18 0.25 1 166 . 21 PRO CG C 26.63 0.25 1 167 . 21 PRO HA H 4.36 0.03 1 168 . 21 PRO HB3 H 1.97 0.03 2 169 . 21 PRO HD3 H 3.48 0.03 2 170 . 22 TRP CA C 54.81 0.25 1 171 . 22 TRP CB C 29.57 0.25 1 172 . 22 TRP HA H 4.91 0.03 1 173 . 22 TRP HB2 H 2.60 0.03 2 174 . 22 TRP HB3 H 2.81 0.03 2 175 . 22 TRP HE1 H 10.36 0.03 3 176 . 22 TRP H H 6.43 0.03 1 177 . 22 TRP N N 114.26 0.15 1 178 . 22 TRP NE1 N 132.88 0.15 1 179 . 23 ASN CA C 53.38 0.25 1 180 . 23 ASN CB C 40.50 0.25 1 181 . 23 ASN HA H 4.84 0.03 1 182 . 23 ASN HB2 H 2.68 0.03 2 183 . 23 ASN HB3 H 2.95 0.03 2 184 . 23 ASN H H 9.52 0.03 1 185 . 23 ASN N N 118.90 0.15 1 186 . 24 LEU CA C 50.65 0.25 1 187 . 24 LEU CB C 44.55 0.25 1 188 . 24 LEU CD1 C 26.75 0.25 1 189 . 24 LEU CD2 C 25.85 0.25 1 190 . 24 LEU CG C 26.15 0.25 1 191 . 24 LEU HA H 5.40 0.03 1 192 . 24 LEU HB2 H 0.88 0.03 2 193 . 24 LEU HB3 H 1.77 0.03 2 194 . 24 LEU HD1 H 0.20 0.03 2 195 . 24 LEU HD2 H 0.91 0.03 2 196 . 24 LEU HG H 1.48 0.03 1 197 . 24 LEU H H 9.37 0.03 1 198 . 24 LEU N N 123.03 0.15 1 199 . 25 PRO CA C 65.44 0.25 1 200 . 25 PRO CB C 30.97 0.25 1 201 . 25 PRO CD C 50.71 0.25 1 202 . 25 PRO CG C 27.88 0.25 1 203 . 25 PRO HA H 4.26 0.03 1 204 . 25 PRO HB2 H 1.90 0.03 2 205 . 25 PRO HB3 H 2.33 0.03 2 206 . 25 PRO HD2 H 3.40 0.03 2 207 . 25 PRO HD3 H 3.85 0.03 2 208 . 25 PRO HG3 H 2.03 0.03 2 209 . 26 ALA CA C 55.17 0.25 1 210 . 26 ALA CB C 19.18 0.25 1 211 . 26 ALA HA H 4.20 0.03 1 212 . 26 ALA HB H 1.33 0.03 1 213 . 26 ALA H H 9.11 0.03 1 214 . 26 ALA N N 119.60 0.15 1 215 . 27 ASP CA C 56.64 0.25 1 216 . 27 ASP CB C 43.77 0.25 1 217 . 27 ASP HA H 4.88 0.03 1 218 . 27 ASP HB2 H 2.05 0.03 2 219 . 27 ASP HB3 H 2.88 0.03 2 220 . 27 ASP H H 7.55 0.03 1 221 . 27 ASP N N 118.72 0.15 1 222 . 28 LEU CA C 57.55 0.25 1 223 . 28 LEU CB C 40.65 0.25 1 224 . 28 LEU CD1 C 24.56 0.25 1 225 . 28 LEU CD2 C 22.05 0.25 1 226 . 28 LEU CG C 26.96 0.25 1 227 . 28 LEU HA H 4.02 0.03 1 228 . 28 LEU HB2 H 1.43 0.03 2 229 . 28 LEU HB3 H 1.71 0.03 2 230 . 28 LEU HD1 H 0.61 0.03 2 231 . 28 LEU HD2 H 0.33 0.03 2 232 . 28 LEU HG H 1.58 0.03 1 233 . 28 LEU H H 7.71 0.03 1 234 . 28 LEU N N 121.20 0.15 1 235 . 29 ALA CA C 54.93 0.25 1 236 . 29 ALA CB C 17.62 0.25 1 237 . 29 ALA HA H 4.11 0.03 1 238 . 29 ALA HB H 1.48 0.03 1 239 . 29 ALA H H 8.09 0.03 1 240 . 29 ALA N N 120.47 0.15 1 241 . 30 TRP CA C 60.23 0.25 1 242 . 30 TRP CB C 29.03 0.25 1 243 . 30 TRP HA H 4.06 0.03 1 244 . 30 TRP HB2 H 2.75 0.03 2 245 . 30 TRP HB3 H 3.49 0.03 2 246 . 30 TRP HE1 H 10.41 0.03 3 247 . 30 TRP H H 7.65 0.03 1 248 . 30 TRP N N 123.94 0.15 1 249 . 30 TRP NE1 N 130.21 0.15 1 250 . 31 PHE CA C 61.50 0.25 1 251 . 31 PHE CB C 38.17 0.25 1 252 . 31 PHE HA H 3.59 0.03 1 253 . 31 PHE HB2 H 2.73 0.03 2 254 . 31 PHE HB3 H 3.27 0.03 2 255 . 31 PHE H H 9.18 0.03 1 256 . 31 PHE N N 123.30 0.15 1 257 . 32 LYS CA C 60.35 0.25 1 258 . 32 LYS CB C 32.42 0.25 1 259 . 32 LYS CD C 29.67 0.25 1 260 . 32 LYS CE C 42.23 0.25 1 261 . 32 LYS CG C 24.93 0.25 1 262 . 32 LYS HA H 3.45 0.03 1 263 . 32 LYS HB2 H 1.84 0.03 2 264 . 32 LYS HB3 H 1.92 0.03 2 265 . 32 LYS HD2 H 1.68 0.03 2 266 . 32 LYS HE2 H 2.85 0.03 2 267 . 32 LYS HG2 H 1.26 0.03 2 268 . 32 LYS HG3 H 1.43 0.03 2 269 . 32 LYS H H 8.80 0.03 1 270 . 32 LYS N N 123.47 0.15 1 271 . 33 ARG CA C 59.02 0.25 1 272 . 33 ARG CB C 29.57 0.25 1 273 . 33 ARG CD C 43.62 0.25 1 274 . 33 ARG CG C 26.45 0.25 1 275 . 33 ARG HA H 3.76 0.03 1 276 . 33 ARG HB2 H 1.77 0.03 2 277 . 33 ARG HB3 H 1.52 0.03 2 278 . 33 ARG HD2 H 3.01 0.03 2 279 . 33 ARG HG2 H 1.34 0.03 2 280 . 33 ARG HG3 H 1.44 0.03 2 281 . 33 ARG H H 8.37 0.03 1 282 . 33 ARG N N 117.32 0.15 1 283 . 34 ASN CA C 54.55 0.25 1 284 . 34 ASN CB C 38.84 0.25 1 285 . 34 ASN HA H 4.13 0.03 1 286 . 34 ASN HB3 H 1.34 0.03 2 287 . 34 ASN H H 7.25 0.03 1 288 . 34 ASN N N 111.27 0.15 1 289 . 35 THR CA C 61.82 0.25 1 290 . 35 THR CB C 70.34 0.25 1 291 . 35 THR CG2 C 20.29 0.25 1 292 . 35 THR HA H 3.90 0.03 1 293 . 35 THR HB H 3.42 0.03 1 294 . 35 THR HG2 H 0.09 0.03 1 295 . 35 THR H H 7.20 0.03 1 296 . 35 THR N N 107.22 0.15 1 297 . 36 LEU CA C 56.87 0.25 1 298 . 36 LEU CB C 42.02 0.25 1 299 . 36 LEU CD1 C 23.95 0.25 1 300 . 36 LEU CG C 24.13 0.25 1 301 . 36 LEU HA H 3.40 0.03 1 302 . 36 LEU HB2 H 1.36 0.03 2 303 . 36 LEU HB3 H 1.52 0.03 2 304 . 36 LEU HD1 H 0.78 0.03 2 305 . 36 LEU HG H 1.57 0.03 1 306 . 36 LEU H H 7.66 0.03 1 307 . 36 LEU N N 121.83 0.15 1 308 . 37 ASP CA C 54.95 0.25 1 309 . 37 ASP CB C 37.28 0.25 1 310 . 37 ASP HA H 4.37 0.03 1 311 . 37 ASP HB3 H 3.01 0.03 2 312 . 37 ASP H H 8.00 0.03 1 313 . 37 ASP N N 113.29 0.15 1 314 . 38 LYS CA C 53.88 0.25 1 315 . 38 LYS CB C 33.79 0.25 1 316 . 38 LYS HA H 4.75 0.03 1 317 . 38 LYS H H 7.92 0.03 1 318 . 38 LYS N N 119.41 0.15 1 319 . 39 PRO CA C 62.18 0.25 1 320 . 39 PRO CB C 32.07 0.25 1 321 . 39 PRO CD C 49.24 0.25 1 322 . 39 PRO CG C 28.56 0.25 1 323 . 39 PRO HA H 5.03 0.03 1 324 . 39 PRO HB2 H 2.18 0.03 2 325 . 39 PRO HB3 H 1.98 0.03 2 326 . 39 PRO HD2 H 3.84 0.03 2 327 . 39 PRO HD3 H 4.00 0.03 2 328 . 39 PRO HG2 H 2.06 0.03 2 329 . 39 PRO HG3 H 2.18 0.03 2 330 . 40 VAL CA C 56.79 0.25 1 331 . 40 VAL CB C 34.07 0.25 1 332 . 40 VAL CG1 C 19.75 0.25 1 333 . 40 VAL CG2 C 22.15 0.25 1 334 . 40 VAL HA H 5.45 0.03 1 335 . 40 VAL HB H 1.78 0.03 1 336 . 40 VAL HG1 H 0.80 0.03 2 337 . 40 VAL HG2 H 0.61 0.03 2 338 . 40 VAL H H 8.79 0.03 1 339 . 40 VAL N N 113.85 0.15 1 340 . 41 ILE CA C 59.53 0.25 1 341 . 41 ILE CB C 40.11 0.25 1 342 . 41 ILE CD1 C 14.45 0.25 1 343 . 41 ILE CG1 C 27.09 0.25 2 344 . 41 ILE CG2 C 17.25 0.25 2 345 . 41 ILE HA H 4.80 0.03 1 346 . 41 ILE HB H 1.07 0.03 1 347 . 41 ILE HD1 H 0.42 0.03 1 348 . 41 ILE HG12 H 1.30 0.03 1 349 . 41 ILE HG13 H 0.43 0.03 1 350 . 41 ILE HG2 H 0.39 0.03 4 351 . 41 ILE H H 8.61 0.03 1 352 . 41 ILE N N 121.82 0.15 1 353 . 42 MET CA C 52.15 0.25 1 354 . 42 MET CB C 39.90 0.25 1 355 . 42 MET CG C 31.54 0.25 1 356 . 42 MET HA H 5.69 0.03 1 357 . 42 MET HB3 H 1.99 0.03 2 358 . 42 MET HG2 H 2.09 0.03 2 359 . 42 MET HG3 H 2.56 0.03 2 360 . 42 MET H H 9.03 0.03 1 361 . 42 MET N N 123.77 0.15 1 362 . 43 GLY CA C 44.38 0.25 1 363 . 43 GLY HA3 H 4.30 0.03 2 364 . 43 GLY H H 9.35 0.03 1 365 . 43 GLY N N 105.83 0.15 1 366 . 44 ARG CA C 60.84 0.25 1 367 . 44 ARG CB C 30.47 0.25 1 368 . 44 ARG HA H 4.00 0.03 1 369 . 44 ARG HB3 H 2.05 0.03 2 370 . 44 ARG H H 7.62 0.03 1 371 . 44 ARG N N 118.79 0.15 1 372 . 45 HIS CA C 59.05 0.25 1 373 . 45 HIS CB C 27.72 0.25 1 374 . 45 HIS H H 7.62 0.03 1 375 . 45 HIS N N 113.97 0.15 1 376 . 46 THR CA C 68.40 0.25 1 377 . 46 THR CB C 68.40 0.25 1 378 . 46 THR CG2 C 20.46 0.25 1 379 . 46 THR HA H 3.98 0.03 1 380 . 46 THR HB H 4.30 0.03 1 381 . 46 THR HG2 H 1.28 0.03 1 382 . 46 THR H H 8.39 0.03 1 383 . 46 THR N N 121.58 0.15 1 384 . 47 TRP CA C 59.67 0.25 1 385 . 47 TRP CB C 29.88 0.25 1 386 . 47 TRP HA H 4.60 0.03 1 387 . 47 TRP HB2 H 3.36 0.03 2 388 . 47 TRP HB3 H 3.32 0.03 2 389 . 47 TRP NE1 N 127.79 0.03 3 390 . 47 TRP H H 8.21 0.03 1 391 . 47 TRP N N 123.01 0.15 1 392 . 47 TRP HE1 H 10.24 0.15 1 393 . 48 GLU CA C 58.83 0.25 1 394 . 48 GLU CB C 28.74 0.25 1 395 . 48 GLU CG C 37.55 0.25 1 396 . 48 GLU HA H 3.44 0.03 1 397 . 48 GLU HB3 H 2.23 0.03 2 398 . 48 GLU HG2 H 2.37 0.03 2 399 . 48 GLU HG3 H 2.88 0.03 2 400 . 48 GLU H H 8.29 0.03 1 401 . 48 GLU N N 117.69 0.15 1 402 . 49 SER CA C 60.56 0.25 1 403 . 49 SER CB C 63.68 0.25 1 404 . 49 SER HA H 4.20 0.03 1 405 . 49 SER HB2 H 3.99 0.03 2 406 . 49 SER HB3 H 4.08 0.03 2 407 . 49 SER H H 7.85 0.03 1 408 . 49 SER N N 114.30 0.15 1 409 . 50 ILE CA C 65.22 0.25 1 410 . 50 ILE CB C 38.40 0.25 1 411 . 50 ILE CD1 C 14.05 0.25 1 412 . 50 ILE CG2 C 17.02 0.25 2 413 . 50 ILE HA H 3.57 0.03 1 414 . 50 ILE HB H 1.43 0.03 1 415 . 50 ILE HD1 H 0.35 0.03 1 416 . 50 ILE HG12 H 0.21 0.03 1 417 . 50 ILE HG13 H 1.63 0.03 1 418 . 50 ILE HG2 H 0.53 0.03 1 419 . 50 ILE H H 7.96 0.03 1 420 . 50 ILE N N 122.82 0.15 1 421 . 51 GLY CA C 45.78 0.25 1 422 . 51 GLY HA2 H 2.97 0.03 2 423 . 51 GLY HA3 H 3.62 0.03 2 424 . 51 GLY H H 7.69 0.03 1 425 . 51 GLY N N 104.48 0.15 1 426 . 52 ARG CA C 52.98 0.25 1 427 . 52 ARG CB C 28.67 0.25 1 428 . 52 ARG CD C 43.28 0.25 1 429 . 52 ARG HA H 4.42 0.03 1 430 . 52 ARG HB2 H 1.68 0.03 2 431 . 52 ARG HB3 H 1.93 0.03 2 432 . 52 ARG HD2 H 2.98 0.03 2 433 . 52 ARG HG2 H 1.28 0.03 2 434 . 52 ARG HG3 H 1.34 0.03 2 435 . 52 ARG H H 6.92 0.03 1 436 . 52 ARG N N 116.24 0.15 1 437 . 53 PRO CA C 61.63 0.25 1 438 . 53 PRO CB C 31.20 0.25 1 439 . 53 PRO CD C 49.30 0.25 1 440 . 53 PRO CG C 27.79 0.25 1 441 . 53 PRO HA H 4.29 0.03 1 442 . 53 PRO HB2 H 1.77 0.03 2 443 . 53 PRO HB3 H 1.97 0.03 2 444 . 53 PRO HD3 H 3.64 0.03 2 445 . 53 PRO HG3 H 2.08 0.03 2 446 . 54 LEU CA C 51.98 0.25 1 447 . 54 LEU CB C 40.30 0.25 1 448 . 54 LEU CD1 C 21.75 0.25 1 449 . 54 LEU CD2 C 26.02 0.25 1 450 . 54 LEU CG C 26.05 0.25 1 451 . 54 LEU HA H 4.43 0.03 1 452 . 54 LEU HB2 H 0.91 0.03 2 453 . 54 LEU HB3 H 1.63 0.03 2 454 . 54 LEU HD1 H 0.53 0.03 2 455 . 54 LEU HD2 H 0.80 0.03 2 456 . 54 LEU HG H 1.63 0.03 1 457 . 54 LEU H H 9.48 0.03 1 458 . 54 LEU N N 126.16 0.15 1 459 . 56 GLY CA C 46.57 0.25 1 460 . 56 GLY HA2 H 3.74 0.03 2 461 . 56 GLY HA3 H 3.90 0.03 2 462 . 57 ARG CA C 54.44 0.25 1 463 . 57 ARG CB C 35.90 0.25 1 464 . 57 ARG CD C 43.05 0.25 1 465 . 57 ARG CG C 27.89 0.25 1 466 . 57 ARG HA H 4.39 0.03 1 467 . 57 ARG HB2 H 1.68 0.03 2 468 . 57 ARG HB3 H 1.94 0.03 2 469 . 57 ARG HD2 H 3.00 0.03 2 470 . 57 ARG HG3 H 1.31 0.03 2 471 . 57 ARG H H 7.32 0.03 1 472 . 57 ARG N N 118.17 0.15 1 473 . 58 LYS CA C 55.99 0.25 1 474 . 58 LYS CB C 32.21 0.25 1 475 . 58 LYS CD C 32.31 0.25 1 476 . 58 LYS CE C 42.10 0.25 1 477 . 58 LYS CG C 24.71 0.25 1 478 . 58 LYS HA H 4.40 0.03 1 479 . 58 LYS HB2 H 1.65 0.03 2 480 . 58 LYS HB3 H 1.59 0.03 2 481 . 58 LYS HE2 H 2.84 0.03 2 482 . 58 LYS HG3 H 1.16 0.03 2 483 . 58 LYS H H 7.47 0.03 1 484 . 58 LYS N N 123.36 0.15 1 485 . 59 ASN CA C 53.46 0.25 1 486 . 59 ASN CB C 40.81 0.25 1 487 . 59 ASN HA H 4.73 0.03 1 488 . 59 ASN HB2 H 2.81 0.03 2 489 . 59 ASN HB3 H 1.79 0.03 2 490 . 59 ASN H H 9.12 0.03 1 491 . 59 ASN N N 126.25 0.15 1 492 . 60 ILE CA C 59.95 0.25 1 493 . 60 ILE CB C 39.01 0.25 1 494 . 60 ILE CD1 C 15.72 0.25 1 495 . 60 ILE CG1 C 28.03 0.25 2 496 . 60 ILE CG2 C 18.75 0.25 2 497 . 60 ILE HA H 4.37 0.03 1 498 . 60 ILE HB H 1.70 0.03 1 499 . 60 ILE HD1 H 0.65 0.03 1 500 . 60 ILE HG12 H 1.22 0.03 1 501 . 60 ILE HG13 H 0.65 0.03 1 502 . 60 ILE HG2 H 0.59 0.03 4 503 . 60 ILE H H 8.86 0.03 1 504 . 60 ILE N N 126.62 0.15 1 505 . 61 ILE CA C 57.98 0.25 1 506 . 61 ILE CB C 37.25 0.25 1 507 . 61 ILE CD1 C 11.95 0.25 1 508 . 61 ILE CG1 C 27.73 0.25 2 509 . 61 ILE CG2 C 18.92 0.25 2 510 . 61 ILE HA H 4.47 0.03 1 511 . 61 ILE HB H 0.55 0.03 1 512 . 61 ILE HD1 H -0.36 0.03 1 513 . 61 ILE HG12 H 0.00 0.03 1 514 . 61 ILE HG13 H -0.47 0.03 1 515 . 61 ILE HG2 H 0.16 0.03 4 516 . 61 ILE H H 8.83 0.03 1 517 . 61 ILE N N 127.31 0.15 1 518 . 62 LEU CA C 53.40 0.25 1 519 . 62 LEU CB C 42.93 0.25 1 520 . 62 LEU CD1 C 26.15 0.25 1 521 . 62 LEU CD2 C 24.65 0.25 2 522 . 62 LEU CG C 26.15 0.25 1 523 . 62 LEU HA H 4.36 0.03 1 524 . 62 LEU HB2 H -0.05 0.03 3 525 . 62 LEU HB3 H 0.67 0.03 2 526 . 62 LEU HD1 H 0.22 0.03 4 527 . 62 LEU HD2 H -0.05 0.03 2 528 . 62 LEU HG H 0.55 0.03 1 529 . 62 LEU H H 8.38 0.03 1 530 . 62 LEU N N 125.92 0.15 1 531 . 63 SER CA C 58.68 0.25 1 532 . 63 SER CB C 64.79 0.25 1 533 . 63 SER HA H 5.25 0.03 1 534 . 63 SER HB2 H 3.80 0.03 2 535 . 63 SER H H 8.68 0.03 1 536 . 63 SER N N 115.04 0.15 1 537 . 64 SER CA C 60.40 0.25 1 538 . 64 SER CB C 64.10 0.25 1 539 . 64 SER HA H 4.68 0.03 1 540 . 64 SER HB2 H 3.98 0.03 2 541 . 64 SER HB3 H 4.02 0.03 2 542 . 64 SER H H 10.23 0.03 1 543 . 64 SER N N 122.61 0.15 1 544 . 65 GLN CA C 52.75 0.25 1 545 . 65 GLN CB C 29.46 0.25 1 546 . 65 GLN CG C 33.15 0.25 1 547 . 65 GLN HA H 4.68 0.03 1 548 . 65 GLN HB2 H 2.10 0.03 2 549 . 65 GLN HB3 H 1.81 0.03 2 550 . 65 GLN HG2 H 2.45 0.03 2 551 . 65 GLN HG3 H 2.31 0.03 2 552 . 65 GLN H H 8.70 0.03 1 553 . 65 GLN N N 122.78 0.15 1 554 . 66 PRO CA C 62.81 0.25 1 555 . 66 PRO CB C 31.83 0.25 1 556 . 66 PRO CD C 50.17 0.25 1 557 . 66 PRO CG C 27.32 0.25 1 558 . 66 PRO HA H 3.97 0.03 1 559 . 66 PRO HB2 H 2.14 0.03 2 560 . 66 PRO HB3 H 1.55 0.03 2 561 . 66 PRO HD2 H 3.51 0.03 2 562 . 66 PRO HD3 H 3.66 0.03 2 563 . 66 PRO HG2 H 1.87 0.03 2 564 . 66 PRO HG3 H 1.97 0.03 2 565 . 67 GLY CA C 42.44 0.25 1 566 . 67 GLY HA2 H 1.78 0.03 2 567 . 67 GLY HA3 H 2.19 0.03 2 568 . 67 GLY H H 7.39 0.03 1 569 . 67 GLY N N 108.50 0.15 1 570 . 68 THR CA C 60.41 0.25 1 571 . 68 THR CB C 69.14 0.25 1 572 . 68 THR CG2 C 20.92 0.25 1 573 . 68 THR HA H 4.21 0.03 1 574 . 68 THR HB H 4.49 0.03 1 575 . 68 THR HG2 H 0.94 0.03 1 576 . 68 THR H H 6.25 0.03 1 577 . 68 THR N N 106.21 0.15 1 578 . 69 ASP CA C 54.94 0.25 1 579 . 69 ASP CB C 43.83 0.25 1 580 . 69 ASP HA H 4.78 0.03 1 581 . 69 ASP HB2 H 3.13 0.03 2 582 . 69 ASP HB3 H 3.02 0.03 2 583 . 69 ASP H H 7.39 0.03 1 584 . 69 ASP N N 120.40 0.15 1 585 . 70 ASP CA C 54.88 0.25 1 586 . 70 ASP CB C 40.26 0.25 1 587 . 70 ASP HA H 4.82 0.03 1 588 . 70 ASP HB2 H 2.76 0.03 2 589 . 70 ASP HB3 H 2.89 0.03 2 590 . 70 ASP H H 8.88 0.03 1 591 . 70 ASP N N 126.43 0.15 1 592 . 71 ARG CA C 57.28 0.25 1 593 . 71 ARG CB C 31.56 0.25 1 594 . 71 ARG CD C 43.57 0.25 1 595 . 71 ARG CG C 25.68 0.25 1 596 . 71 ARG HA H 4.21 0.03 1 597 . 71 ARG HB3 H 1.98 0.03 2 598 . 71 ARG HD2 H 3.40 0.03 2 599 . 71 ARG H H 8.92 0.03 1 600 . 71 ARG N N 118.16 0.15 1 601 . 72 VAL CA C 58.17 0.25 1 602 . 72 VAL CB C 33.08 0.25 1 603 . 72 VAL CG1 C 22.45 0.25 2 604 . 72 VAL CG2 C 16.41 0.25 2 605 . 72 VAL HA H 4.54 0.03 1 606 . 72 VAL HB H 1.37 0.03 1 607 . 72 VAL HG1 H 0.32 0.03 2 608 . 72 VAL HG2 H -0.46 0.03 4 609 . 72 VAL H H 7.26 0.03 1 610 . 72 VAL N N 108.06 0.15 1 611 . 73 THR CA C 62.71 0.25 1 612 . 73 THR CB C 70.34 0.25 1 613 . 73 THR CG2 C 20.99 0.25 1 614 . 73 THR HA H 4.35 0.03 1 615 . 73 THR HB H 3.83 0.03 1 616 . 73 THR HG2 H 1.08 0.03 1 617 . 73 THR H H 7.94 0.03 1 618 . 73 THR N N 117.03 0.15 1 619 . 74 TRP CA C 56.09 0.25 1 620 . 74 TRP CB C 29.04 0.25 1 621 . 74 TRP HA H 5.03 0.03 1 622 . 74 TRP HB2 H 2.86 0.03 2 623 . 74 TRP HB3 H 3.48 0.03 2 624 . 74 TRP HE1 H 10.13 0.03 3 625 . 74 TRP H H 8.79 0.03 1 626 . 74 TRP N N 128.75 0.15 1 627 . 74 TRP NE1 N 130.09 0.15 1 628 . 75 VAL CA C 58.84 0.25 1 629 . 75 VAL CB C 35.50 0.25 1 630 . 75 VAL CG1 C 21.92 0.25 2 631 . 75 VAL CG2 C 18.00 0.25 2 632 . 75 VAL HA H 4.84 0.03 1 633 . 75 VAL HB H 2.13 0.03 1 634 . 75 VAL HG1 H 0.70 0.03 2 635 . 75 VAL HG2 H 0.51 0.03 2 636 . 75 VAL H H 9.24 0.03 1 637 . 75 VAL N N 116.43 0.15 1 638 . 76 LYS CA C 55.43 0.25 1 639 . 76 LYS CB C 34.05 0.25 1 640 . 76 LYS CD C 29.08 0.25 1 641 . 76 LYS CE C 41.88 0.25 1 642 . 76 LYS CG C 23.92 0.25 1 643 . 76 LYS HA H 5.05 0.03 1 644 . 76 LYS HB2 H 1.84 0.03 2 645 . 76 LYS HB3 H 2.08 0.03 2 646 . 76 LYS HD2 H 1.70 0.03 2 647 . 76 LYS HD3 H 1.76 0.03 2 648 . 76 LYS HE2 H 2.89 0.03 2 649 . 76 LYS HE3 H 2.97 0.03 2 650 . 76 LYS HG2 H 1.48 0.03 2 651 . 76 LYS HG3 H 1.71 0.03 2 652 . 76 LYS H H 8.35 0.03 1 653 . 76 LYS N N 115.85 0.15 1 654 . 77 SER CA C 56.85 0.25 1 655 . 77 SER CB C 66.44 0.25 1 656 . 77 SER HA H 4.88 0.03 1 657 . 77 SER HB2 H 4.11 0.03 2 658 . 77 SER HB3 H 4.29 0.03 2 659 . 77 SER H H 7.29 0.03 1 660 . 77 SER N N 108.72 0.15 1 661 . 78 VAL CA C 67.14 0.25 1 662 . 78 VAL CB C 31.37 0.25 1 663 . 78 VAL CG1 C 22.24 0.25 2 664 . 78 VAL CG2 C 19.79 0.25 2 665 . 78 VAL HA H 3.40 0.03 1 666 . 78 VAL HB H 1.88 0.03 1 667 . 78 VAL HG1 H 0.72 0.03 2 668 . 78 VAL HG2 H 0.40 0.03 2 669 . 78 VAL H H 8.97 0.03 1 670 . 78 VAL N N 122.41 0.15 1 671 . 79 ASP CA C 57.50 0.25 1 672 . 79 ASP CB C 39.84 0.25 1 673 . 79 ASP HA H 4.34 0.03 1 674 . 79 ASP HB2 H 2.50 0.03 2 675 . 79 ASP HB3 H 2.59 0.03 2 676 . 79 ASP H H 8.48 0.03 1 677 . 79 ASP N N 117.90 0.15 1 678 . 80 GLU CA C 59.07 0.25 1 679 . 80 GLU CB C 30.71 0.25 1 680 . 80 GLU CG C 36.80 0.25 1 681 . 80 GLU HA H 4.00 0.03 1 682 . 80 GLU HB3 H 2.06 0.03 2 683 . 80 GLU HG2 H 2.25 0.03 2 684 . 80 GLU HG3 H 2.39 0.03 2 685 . 80 GLU H H 8.02 0.03 1 686 . 80 GLU N N 120.54 0.15 1 687 . 81 ALA CA C 55.40 0.25 1 688 . 81 ALA CB C 17.88 0.25 1 689 . 81 ALA HA H 3.89 0.03 1 690 . 81 ALA HB H 1.53 0.03 1 691 . 81 ALA H H 8.27 0.03 1 692 . 81 ALA N N 122.44 0.15 1 693 . 82 ILE CA C 65.36 0.25 1 694 . 82 ILE CB C 38.31 0.25 1 695 . 82 ILE CD1 C 13.03 0.25 1 696 . 82 ILE CG1 C 29.32 0.25 2 697 . 82 ILE CG2 C 16.52 0.25 2 698 . 82 ILE HA H 3.65 0.03 1 699 . 82 ILE HB H 1.91 0.03 1 700 . 82 ILE HD1 H 0.91 0.03 1 701 . 82 ILE HG12 H 1.04 0.03 1 702 . 82 ILE HG13 H 2.05 0.03 1 703 . 82 ILE HG2 H 0.89 0.03 1 704 . 82 ILE H H 8.07 0.03 1 705 . 82 ILE N N 115.89 0.15 1 706 . 83 ALA CA C 55.18 0.25 1 707 . 83 ALA CB C 17.86 0.25 1 708 . 83 ALA HA H 4.10 0.03 1 709 . 83 ALA HB H 1.48 0.03 1 710 . 83 ALA H H 8.20 0.03 1 711 . 83 ALA N N 123.90 0.15 1 712 . 84 ALA CA C 53.60 0.25 1 713 . 84 ALA CB C 17.98 0.25 1 714 . 84 ALA HA H 4.12 0.03 1 715 . 84 ALA HB H 1.45 0.03 1 716 . 84 ALA H H 8.12 0.03 1 717 . 84 ALA N N 119.24 0.15 1 718 . 85 CYS CA C 61.89 0.25 1 719 . 85 CYS CB C 27.85 0.25 1 720 . 85 CYS HA H 3.95 0.03 1 721 . 85 CYS HB2 H 2.46 0.03 2 722 . 85 CYS HB3 H 3.30 0.03 2 723 . 85 CYS H H 7.49 0.03 1 724 . 85 CYS N N 114.38 0.15 1 725 . 86 GLY CA C 45.12 0.25 1 726 . 86 GLY HA2 H 3.79 0.03 2 727 . 86 GLY HA3 H 3.93 0.03 2 728 . 86 GLY H H 7.30 0.03 1 729 . 86 GLY N N 103.04 0.15 1 730 . 87 ASP CA C 53.37 0.25 1 731 . 87 ASP CB C 39.41 0.25 1 732 . 87 ASP HA H 4.72 0.03 1 733 . 87 ASP HB2 H 2.50 0.03 2 734 . 87 ASP HB3 H 2.72 0.03 2 735 . 87 ASP H H 8.58 0.03 1 736 . 87 ASP N N 122.06 0.15 1 737 . 88 VAL CA C 58.13 0.25 1 738 . 88 VAL CB C 31.82 0.25 1 739 . 88 VAL CG1 C 17.25 0.25 1 740 . 88 VAL CG2 C 21.45 0.25 1 741 . 88 VAL HA H 4.75 0.03 1 742 . 88 VAL HB H 2.39 0.03 1 743 . 88 VAL HG1 H 0.62 0.03 2 744 . 88 VAL HG2 H 0.98 0.03 2 745 . 88 VAL H H 7.29 0.03 1 746 . 88 VAL N N 114.30 0.15 1 747 . 89 PRO CA C 64.75 0.25 1 748 . 89 PRO CB C 32.02 0.25 1 749 . 89 PRO CD C 50.70 0.25 1 750 . 89 PRO CG C 27.13 0.25 1 751 . 89 PRO HA H 4.35 0.03 1 752 . 89 PRO HB2 H 1.88 0.03 2 753 . 89 PRO HB3 H 2.36 0.03 2 754 . 89 PRO HD3 H 3.80 0.03 2 755 . 89 PRO HG2 H 2.10 0.03 2 756 . 89 PRO HG3 H 2.14 0.03 2 757 . 90 GLU CA C 55.75 0.25 1 758 . 90 GLU CB C 32.63 0.25 1 759 . 90 GLU CG C 36.08 0.25 1 760 . 90 GLU HA H 4.93 0.03 1 761 . 90 GLU HB2 H 1.68 0.03 2 762 . 90 GLU HB3 H 1.76 0.03 2 763 . 90 GLU HG2 H 2.18 0.03 2 764 . 90 GLU HG3 H 1.95 0.03 2 765 . 90 GLU H H 7.83 0.03 1 766 . 90 GLU N N 116.88 0.15 1 767 . 91 ILE CA C 60.98 0.25 1 768 . 91 ILE CB C 41.15 0.25 1 769 . 91 ILE CD1 C 13.58 0.25 1 770 . 91 ILE CG1 C 27.55 0.25 2 771 . 91 ILE CG2 C 17.64 0.25 2 772 . 91 ILE HA H 3.89 0.03 1 773 . 91 ILE HB H 1.69 0.03 1 774 . 91 ILE HD1 H 0.94 0.03 1 775 . 91 ILE HG13 H 1.63 0.03 1 776 . 91 ILE HG2 H 0.78 0.03 1 777 . 91 ILE H H 8.83 0.03 1 778 . 91 ILE N N 129.94 0.15 1 779 . 92 MET CA C 51.64 0.25 1 780 . 92 MET CB C 30.24 0.25 1 781 . 92 MET CG C 31.67 0.25 1 782 . 92 MET HA H 5.24 0.03 1 783 . 92 MET HB3 H 2.26 0.03 2 784 . 92 MET HG2 H 2.07 0.03 2 785 . 92 MET HG3 H 2.13 0.03 2 786 . 92 MET H H 8.04 0.03 1 787 . 92 MET N N 121.70 0.15 1 788 . 93 VAL CA C 61.98 0.25 1 789 . 93 VAL CB C 31.73 0.25 1 790 . 93 VAL CG1 C 21.86 0.25 2 791 . 93 VAL CG2 C 19.75 0.25 1 792 . 93 VAL HA H 4.41 0.03 1 793 . 93 VAL HB H 2.23 0.03 1 794 . 93 VAL HG1 H 0.60 0.03 2 795 . 93 VAL HG2 H 0.16 0.03 2 796 . 93 VAL H H 9.28 0.03 1 797 . 93 VAL N N 124.42 0.15 1 798 . 94 ILE CA C 60.79 0.25 1 799 . 94 ILE CB C 39.05 0.25 1 800 . 94 ILE CD1 C 15.49 0.25 1 801 . 94 ILE CG2 C 17.11 0.25 1 802 . 94 ILE HA H 5.54 0.03 1 803 . 94 ILE HB H 2.65 0.03 1 804 . 94 ILE HD1 H 0.98 0.03 1 805 . 94 ILE HG13 H 1.63 0.03 1 806 . 94 ILE HG2 H 0.87 0.03 1 807 . 94 ILE H H 8.79 0.03 1 808 . 94 ILE N N 118.13 0.15 1 809 . 95 GLY CA C 40.86 0.25 1 810 . 95 GLY HA2 H 2.18 0.03 2 811 . 95 GLY HA3 H 4.30 0.03 2 812 . 95 GLY H H 6.26 0.03 1 813 . 95 GLY N N 104.97 0.15 1 814 . 96 GLY CA C 46.19 0.25 1 815 . 96 GLY HA2 H 3.79 0.03 2 816 . 96 GLY HA3 H 4.34 0.03 2 817 . 96 GLY H H 8.25 0.03 1 818 . 96 GLY N N 112.77 0.15 1 819 . 97 GLY CA C 49.00 0.25 1 820 . 98 ARG CA C 58.54 0.25 1 821 . 98 ARG CB C 29.88 0.25 1 822 . 98 ARG HA H 4.32 0.03 1 823 . 99 VAL CA C 68.17 0.25 1 824 . 99 VAL CB C 31.38 0.25 1 825 . 99 VAL CG1 C 24.17 0.25 1 826 . 99 VAL CG2 C 21.97 0.25 1 827 . 99 VAL HB H 1.92 0.03 1 828 . 99 VAL HG1 H 1.04 0.03 2 829 . 99 VAL HG2 H 0.68 0.03 2 830 . 99 VAL H H 7.46 0.03 1 831 . 99 VAL N N 122.67 0.15 1 832 . 100 TYR CA C 60.32 0.25 1 833 . 100 TYR CB C 37.63 0.25 1 834 . 100 TYR HA H 4.36 0.03 1 835 . 100 TYR HB2 H 2.50 0.03 2 836 . 100 TYR HB3 H 3.06 0.03 2 837 . 100 TYR H H 9.74 0.03 1 838 . 100 TYR N N 119.82 0.15 1 839 . 101 GLU CA C 59.95 0.25 1 840 . 101 GLU CB C 29.65 0.25 1 841 . 101 GLU CG C 36.05 0.25 1 842 . 101 GLU HA H 3.78 0.03 1 843 . 101 GLU HB2 H 2.27 0.03 2 844 . 101 GLU HB3 H 2.43 0.03 2 845 . 101 GLU HG2 H 2.36 0.03 2 846 . 101 GLU HG3 H 2.43 0.03 2 847 . 101 GLU H H 8.21 0.03 1 848 . 101 GLU N N 115.80 0.15 1 849 . 102 GLN CA C 57.94 0.25 1 850 . 102 GLN CB C 32.62 0.25 1 851 . 102 GLN CG C 36.29 0.25 1 852 . 102 GLN H H 7.44 0.03 1 853 . 102 GLN N N 114.33 0.15 1 854 . 103 PHE CA C 60.33 0.25 1 855 . 103 PHE CB C 41.34 0.25 1 856 . 103 PHE HA H 4.42 0.03 1 857 . 103 PHE HB2 H 2.92 0.03 2 858 . 103 PHE HB3 H 3.09 0.03 2 859 . 103 PHE H H 8.11 0.03 1 860 . 103 PHE N N 113.13 0.15 1 861 . 104 LEU CA C 60.55 0.25 1 862 . 104 LEU CB C 38.53 0.25 1 863 . 104 LEU CD1 C 26.45 0.25 1 864 . 104 LEU CD2 C 24.75 0.25 1 865 . 104 LEU CG C 26.05 0.25 1 866 . 104 LEU HA H 4.34 0.03 1 867 . 104 LEU HB2 H 2.02 0.03 2 868 . 104 LEU HB3 H 1.51 0.03 2 869 . 104 LEU HD1 H 0.94 0.03 1 870 . 104 LEU HD2 H 0.94 0.03 1 871 . 104 LEU HG H 1.85 0.03 1 872 . 104 LEU H H 8.43 0.03 1 873 . 104 LEU N N 123.35 0.15 1 874 . 105 PRO CA C 65.29 0.25 1 875 . 105 PRO CB C 31.27 0.25 1 876 . 105 PRO CD C 50.57 0.25 1 877 . 105 PRO CG C 31.24 0.25 1 878 . 105 PRO HA H 4.57 0.03 1 879 . 105 PRO HB2 H 1.78 0.03 2 880 . 105 PRO HB3 H 2.47 0.03 2 881 . 105 PRO HD2 H 3.51 0.03 2 882 . 105 PRO HD3 H 3.74 0.03 2 883 . 105 PRO HG3 H 2.02 0.03 2 884 . 106 LYS CA C 55.06 0.25 1 885 . 106 LYS CB C 34.33 0.25 1 886 . 106 LYS CD C 29.01 0.25 1 887 . 106 LYS CG C 24.78 0.25 1 888 . 106 LYS HA H 4.40 0.03 1 889 . 106 LYS HB2 H 1.87 0.03 2 890 . 106 LYS HB3 H 2.19 0.03 2 891 . 106 LYS HE2 H 2.78 0.03 2 892 . 106 LYS H H 7.51 0.03 1 893 . 106 LYS N N 112.73 0.15 1 894 . 107 ALA CA C 52.39 0.25 1 895 . 107 ALA CB C 21.18 0.25 1 896 . 107 ALA HA H 4.62 0.03 1 897 . 107 ALA HB H 1.80 0.03 1 898 . 107 ALA H H 8.06 0.03 1 899 . 107 ALA N N 122.35 0.15 1 900 . 108 GLN CA C 55.47 0.25 1 901 . 108 GLN CB C 31.47 0.25 1 902 . 108 GLN CG C 34.70 0.25 1 903 . 108 GLN HA H 4.59 0.03 1 904 . 108 GLN HB2 H 2.16 0.03 2 905 . 108 GLN HB3 H 2.40 0.03 2 906 . 108 GLN HG2 H 2.54 0.03 2 907 . 108 GLN HG3 H 2.63 0.03 2 908 . 108 GLN H H 9.32 0.03 1 909 . 108 GLN N N 117.91 0.15 1 910 . 109 LYS CA C 56.06 0.25 1 911 . 109 LYS CB C 36.94 0.25 1 912 . 109 LYS CD C 30.10 0.25 1 913 . 109 LYS CE C 42.44 0.25 1 914 . 109 LYS CG C 25.50 0.25 1 915 . 109 LYS HA H 5.72 0.03 1 916 . 109 LYS HB2 H 1.92 0.03 2 917 . 109 LYS HB3 H 2.24 0.03 2 918 . 109 LYS HD2 H 1.50 0.03 2 919 . 109 LYS HE2 H 2.50 0.03 2 920 . 109 LYS HE3 H 2.77 0.03 2 921 . 109 LYS HG2 H 1.38 0.03 2 922 . 109 LYS HG3 H 1.09 0.03 2 923 . 109 LYS H H 7.87 0.03 1 924 . 109 LYS N N 120.55 0.15 1 925 . 110 LEU CA C 52.79 0.25 1 926 . 110 LEU CB C 44.50 0.25 1 927 . 110 LEU CD1 C 24.59 0.25 2 928 . 110 LEU CD2 C 23.17 0.25 2 929 . 110 LEU CG C 25.45 0.25 1 930 . 110 LEU HA H 5.15 0.03 1 931 . 110 LEU HB2 H 1.38 0.03 2 932 . 110 LEU HB3 H 0.66 0.03 2 933 . 110 LEU HD1 H 0.57 0.03 2 934 . 110 LEU HD2 H -0.80 0.03 2 935 . 110 LEU HG H 0.70 0.03 1 936 . 110 LEU H H 9.09 0.03 1 937 . 110 LEU N N 121.90 0.15 1 938 . 111 TYR CA C 55.81 0.25 1 939 . 111 TYR CB C 38.58 0.25 1 940 . 111 TYR HB2 H 2.60 0.03 2 941 . 111 TYR HB3 H 3.21 0.03 2 942 . 111 TYR H H 9.51 0.03 1 943 . 111 TYR N N 121.89 0.15 1 944 . 112 LEU CA C 52.80 0.25 1 945 . 112 LEU CB C 44.61 0.25 1 946 . 112 LEU CD1 C 25.65 0.25 1 947 . 112 LEU CD2 C 21.83 0.25 1 948 . 112 LEU CG C 26.05 0.25 1 949 . 112 LEU HA H 5.22 0.03 1 950 . 112 LEU HB3 H 1.44 0.03 2 951 . 112 LEU HD1 H 0.33 0.03 2 952 . 112 LEU HD2 H -0.04 0.03 2 953 . 112 LEU HG H 1.09 0.03 1 954 . 112 LEU H H 9.71 0.03 1 955 . 112 LEU N N 123.03 0.15 1 956 . 113 THR CA C 59.95 0.25 1 957 . 113 THR CB C 69.01 0.25 1 958 . 113 THR CG2 C 21.97 0.25 1 959 . 113 THR HA H 3.90 0.03 1 960 . 113 THR HB H 5.07 0.03 1 961 . 113 THR HG2 H 0.75 0.03 1 962 . 113 THR H H 8.17 0.03 1 963 . 113 THR N N 117.58 0.15 1 964 . 114 HIS CA C 54.46 0.25 1 965 . 114 HIS CB C 30.04 0.25 1 966 . 114 HIS HA H 4.87 0.03 1 967 . 114 HIS HB3 H 2.93 0.03 2 968 . 114 HIS H H 9.23 0.03 1 969 . 114 HIS N N 126.31 0.15 1 970 . 115 ILE CA C 60.94 0.25 1 971 . 115 ILE CB C 39.33 0.25 1 972 . 115 ILE CD1 C 13.25 0.25 1 973 . 115 ILE CG1 C 27.22 0.25 2 974 . 115 ILE CG2 C 17.25 0.25 2 975 . 115 ILE HA H 3.99 0.03 1 976 . 115 ILE HB H 0.75 0.03 1 977 . 115 ILE HD1 H -0.81 0.03 1 978 . 115 ILE HG13 H 0.86 0.03 1 979 . 115 ILE HG2 H 0.07 0.03 4 980 . 115 ILE H H 9.22 0.03 1 981 . 115 ILE N N 127.78 0.15 1 982 . 116 ASP CA C 53.53 0.25 1 983 . 116 ASP CB C 38.48 0.25 1 984 . 116 ASP HA H 4.72 0.03 1 985 . 116 ASP HB2 H 2.59 0.03 2 986 . 116 ASP HB3 H 2.76 0.03 2 987 . 116 ASP H H 8.29 0.03 1 988 . 116 ASP N N 129.32 0.15 1 989 . 117 ALA CA C 50.92 0.25 1 990 . 117 ALA CB C 21.68 0.25 1 991 . 117 ALA HA H 4.62 0.03 1 992 . 117 ALA HB H 0.95 0.03 1 993 . 117 ALA H H 8.14 0.03 1 994 . 117 ALA N N 124.89 0.15 1 995 . 118 GLU CA C 55.45 0.25 1 996 . 118 GLU CB C 29.97 0.25 1 997 . 118 GLU HA H 4.67 0.03 1 998 . 118 GLU HB3 H 1.94 0.03 2 999 . 118 GLU HG2 H 2.25 0.03 2 1000 . 118 GLU HG3 H 2.10 0.03 2 1001 . 118 GLU H H 8.62 0.03 1 1002 . 118 GLU N N 122.69 0.15 1 1003 . 119 VAL CA C 59.70 0.25 1 1004 . 119 VAL CB C 35.26 0.25 1 1005 . 119 VAL CG1 C 20.89 0.25 1 1006 . 119 VAL CG2 C 20.23 0.25 1 1007 . 119 VAL HA H 4.46 0.03 1 1008 . 119 VAL HB H 1.97 0.03 1 1009 . 119 VAL HG1 H 0.84 0.03 1 1010 . 119 VAL HG2 H 0.84 0.03 1 1011 . 119 VAL H H 8.63 0.03 1 1012 . 119 VAL N N 121.90 0.15 1 1013 . 120 GLU CA C 55.75 0.25 1 1014 . 120 GLU CB C 29.80 0.25 1 1015 . 120 GLU CG C 36.13 0.25 1 1016 . 120 GLU HA H 4.44 0.03 1 1017 . 120 GLU HB2 H 1.90 0.03 2 1018 . 120 GLU HB3 H 1.99 0.03 2 1019 . 120 GLU HG2 H 2.22 0.03 2 1020 . 120 GLU HG3 H 2.26 0.03 2 1021 . 120 GLU H H 8.56 0.03 1 1022 . 120 GLU N N 124.96 0.15 1 1023 . 121 GLY CA C 45.37 0.25 1 1024 . 121 GLY HA2 H 3.96 0.03 2 1025 . 121 GLY HA3 H 4.21 0.03 2 1026 . 121 GLY H H 8.13 0.03 1 1027 . 121 GLY N N 109.81 0.15 1 1028 . 122 ASP CA C 53.84 0.25 1 1029 . 122 ASP CB C 42.05 0.25 1 1030 . 122 ASP HA H 4.85 0.03 1 1031 . 122 ASP HB3 H 2.74 0.03 2 1032 . 122 ASP H H 8.34 0.03 1 1033 . 122 ASP N N 117.21 0.15 1 1034 . 123 THR CA C 61.82 0.25 1 1035 . 123 THR CB C 69.68 0.25 1 1036 . 123 THR CG2 C 21.89 0.25 1 1037 . 123 THR HA H 4.59 0.03 1 1038 . 123 THR HB H 4.10 0.03 1 1039 . 123 THR HG2 H 1.39 0.03 1 1040 . 123 THR H H 8.14 0.03 1 1041 . 123 THR N N 116.17 0.15 1 1042 . 124 HIS CA C 54.27 0.25 1 1043 . 124 HIS CB C 31.80 0.25 1 1044 . 124 HIS HA H 5.53 0.03 1 1045 . 124 HIS HB2 H 2.89 0.03 2 1046 . 124 HIS HB3 H 3.23 0.03 2 1047 . 124 HIS H H 8.94 0.03 1 1048 . 124 HIS N N 121.50 0.15 1 1049 . 125 PHE CA C 56.93 0.25 1 1050 . 125 PHE CB C 41.26 0.25 1 1051 . 125 PHE HA H 4.48 0.03 1 1052 . 125 PHE HB2 H 2.82 0.03 2 1053 . 125 PHE HB3 H 2.98 0.03 2 1054 . 125 PHE H H 9.25 0.03 1 1055 . 125 PHE N N 124.93 0.15 1 1056 . 126 PRO CA C 62.53 0.25 1 1057 . 126 PRO CB C 31.83 0.25 1 1058 . 126 PRO CD C 49.68 0.25 1 1059 . 126 PRO CG C 26.98 0.25 1 1060 . 126 PRO HA H 4.30 0.03 1 1061 . 126 PRO HB2 H 1.68 0.03 2 1062 . 126 PRO HB3 H 2.19 0.03 2 1063 . 126 PRO HD3 H 3.28 0.03 2 1064 . 126 PRO HG2 H 1.14 0.03 2 1065 . 126 PRO HG3 H 1.48 0.03 2 1066 . 127 ASP CA C 54.51 0.25 1 1067 . 127 ASP CB C 40.55 0.25 1 1068 . 127 ASP HA H 4.30 0.03 1 1069 . 127 ASP HB2 H 2.41 0.03 2 1070 . 127 ASP HB3 H 2.57 0.03 2 1071 . 127 ASP H H 8.10 0.03 1 1072 . 127 ASP N N 117.50 0.15 1 1073 . 128 TYR CA C 54.92 0.25 1 1074 . 128 TYR CB C 38.97 0.25 1 1075 . 128 TYR HA H 4.81 0.03 1 1076 . 128 TYR HB2 H 2.70 0.03 2 1077 . 128 TYR HB3 H 2.93 0.03 2 1078 . 128 TYR H H 7.39 0.03 1 1079 . 128 TYR N N 118.81 0.15 1 1080 . 129 GLU CA C 53.29 0.25 1 1081 . 129 GLU CB C 29.63 0.25 1 1082 . 129 GLU HA H 4.63 0.03 1 1083 . 129 GLU HB2 H 2.24 0.03 2 1084 . 129 GLU HB3 H 2.16 0.03 2 1085 . 129 GLU HG2 H 2.34 0.03 2 1086 . 129 GLU HG3 H 2.24 0.03 2 1087 . 129 GLU H H 8.96 0.03 1 1088 . 129 GLU N N 123.73 0.15 1 1089 . 130 PRO CA C 65.63 0.25 1 1090 . 130 PRO CB C 32.02 0.25 1 1091 . 130 PRO CD C 43.45 0.25 1 1092 . 130 PRO CG C 27.25 0.25 1 1093 . 130 PRO HA H 4.40 0.03 1 1094 . 130 PRO HB2 H 2.06 0.03 2 1095 . 130 PRO HB3 H 2.40 0.03 2 1096 . 130 PRO HD2 H 3.92 0.03 2 1097 . 130 PRO HD3 H 3.83 0.03 2 1098 . 130 PRO HG3 H 1.86 0.03 2 1099 . 131 ASP CA C 56.07 0.25 1 1100 . 131 ASP CB C 40.04 0.25 1 1101 . 131 ASP HA H 4.57 0.03 1 1102 . 131 ASP HB2 H 2.59 0.03 2 1103 . 131 ASP HB3 H 2.73 0.03 2 1104 . 131 ASP H H 8.94 0.03 1 1105 . 131 ASP N N 114.34 0.15 1 1106 . 132 ASP CA C 54.86 0.25 1 1107 . 132 ASP CB C 41.77 0.25 1 1108 . 132 ASP HA H 4.62 0.03 1 1109 . 132 ASP HB2 H 2.41 0.03 2 1110 . 132 ASP HB3 H 2.89 0.03 2 1111 . 132 ASP H H 8.18 0.03 1 1112 . 132 ASP N N 117.56 0.15 1 1113 . 133 TRP CA C 55.97 0.25 1 1114 . 133 TRP CB C 33.49 0.25 1 1115 . 133 TRP HA H 4.85 0.03 1 1116 . 133 TRP HB2 H 2.89 0.03 2 1117 . 133 TRP HB3 H 3.11 0.03 2 1118 . 133 TRP HE1 H 10.27 0.03 3 1119 . 133 TRP H H 7.76 0.03 1 1120 . 133 TRP N N 119.35 0.15 1 1121 . 133 TRP NE1 N 127.91 0.15 1 1122 . 134 GLU CA C 54.25 0.25 1 1123 . 134 GLU CB C 32.44 0.25 1 1124 . 134 GLU CG C 35.57 0.25 1 1125 . 134 GLU HB2 H 1.85 0.03 2 1126 . 134 GLU HB3 H 2.06 0.03 2 1127 . 134 GLU HG3 H 2.13 0.03 2 1128 . 134 GLU H H 9.57 0.03 1 1129 . 134 GLU N N 122.88 0.15 1 1130 . 135 SER CA C 58.49 0.25 1 1131 . 135 SER CB C 62.19 0.25 1 1132 . 135 SER HA H 4.85 0.03 1 1133 . 135 SER HB2 H 3.82 0.03 2 1134 . 135 SER HB3 H 3.90 0.03 2 1135 . 135 SER H H 9.09 0.03 1 1136 . 135 SER N N 121.41 0.15 1 1137 . 136 VAL CA C 61.23 0.25 1 1138 . 136 VAL CB C 32.45 0.25 1 1139 . 136 VAL CG1 C 20.84 0.25 2 1140 . 136 VAL CG2 C 18.18 0.25 2 1141 . 136 VAL HA H 4.66 0.03 1 1142 . 136 VAL HB H 2.42 0.03 1 1143 . 136 VAL HG1 H 0.95 0.03 2 1144 . 136 VAL HG2 H 0.83 0.03 2 1145 . 136 VAL H H 9.06 0.03 1 1146 . 136 VAL N N 121.82 0.15 1 1147 . 137 PHE CA C 58.18 0.25 1 1148 . 137 PHE CB C 42.69 0.25 1 1149 . 137 PHE HA H 4.74 0.03 1 1150 . 137 PHE HB2 H 2.66 0.03 2 1151 . 137 PHE HB3 H 3.46 0.03 2 1152 . 137 PHE H H 7.95 0.03 1 1153 . 137 PHE N N 123.23 0.15 1 1154 . 138 SER CA C 56.83 0.25 1 1155 . 138 SER CB C 64.68 0.25 1 1156 . 138 SER HA H 5.22 0.03 1 1157 . 138 SER HB2 H 3.46 0.03 2 1158 . 138 SER HB3 H 3.55 0.03 2 1159 . 138 SER H H 7.62 0.03 1 1160 . 138 SER N N 119.53 0.15 1 1161 . 139 GLU CA C 56.04 0.25 1 1162 . 139 GLU CB C 34.88 0.25 1 1163 . 139 GLU CG C 36.97 0.25 1 1164 . 139 GLU HA H 4.22 0.03 1 1165 . 139 GLU HB3 H 2.12 0.03 2 1166 . 139 GLU HG2 H 1.67 0.03 2 1167 . 139 GLU HG3 H 2.12 0.03 2 1168 . 139 GLU H H 8.73 0.03 1 1169 . 139 GLU N N 125.17 0.15 1 1170 . 140 PHE CA C 58.34 0.25 1 1171 . 140 PHE CB C 40.44 0.25 1 1172 . 140 PHE HA H 4.27 0.03 1 1173 . 140 PHE HB2 H 2.71 0.03 2 1174 . 140 PHE HB3 H 2.82 0.03 2 1175 . 140 PHE H H 8.68 0.03 1 1176 . 140 PHE N N 128.76 0.15 1 1177 . 141 HIS CA C 54.00 0.25 1 1178 . 141 HIS CB C 31.20 0.25 1 1179 . 141 HIS HA H 4.12 0.03 1 1180 . 141 HIS HB2 H 0.96 0.03 2 1181 . 141 HIS HB3 H 2.28 0.03 2 1182 . 141 HIS H H 8.09 0.03 1 1183 . 141 HIS N N 122.87 0.15 1 1184 . 142 ASP CA C 52.99 0.25 1 1185 . 142 ASP CB C 42.30 0.25 1 1186 . 142 ASP HA H 4.51 0.03 1 1187 . 142 ASP HB2 H 2.40 0.03 2 1188 . 142 ASP HB3 H 2.80 0.03 2 1189 . 142 ASP H H 8.09 0.03 1 1190 . 142 ASP N N 120.47 0.15 1 1191 . 143 ALA CA C 52.74 0.25 1 1192 . 143 ALA CB C 18.71 0.25 1 1193 . 143 ALA HA H 3.90 0.03 1 1194 . 143 ALA HB H 1.20 0.03 1 1195 . 143 ALA H H 8.13 0.03 1 1196 . 143 ALA N N 122.62 0.15 1 1197 . 144 ASP CA C 52.86 0.25 1 1198 . 144 ASP CB C 41.15 0.25 1 1199 . 144 ASP HA H 4.64 0.03 1 1200 . 144 ASP HB2 H 2.81 0.03 2 1201 . 144 ASP HB3 H 3.22 0.03 2 1202 . 144 ASP H H 9.18 0.03 1 1203 . 144 ASP N N 121.12 0.15 1 1204 . 145 ALA CA C 54.68 0.25 1 1205 . 145 ALA CB C 18.21 0.25 1 1206 . 145 ALA HA H 4.10 0.03 1 1207 . 145 ALA HB H 1.40 0.03 1 1208 . 145 ALA H H 8.17 0.03 1 1209 . 145 ALA N N 117.57 0.15 1 1210 . 146 GLN CA C 56.48 0.25 1 1211 . 146 GLN CB C 31.17 0.25 1 1212 . 146 GLN CG C 34.58 0.25 1 1213 . 146 GLN HA H 4.43 0.03 1 1214 . 146 GLN HB2 H 2.02 0.03 2 1215 . 146 GLN HB3 H 2.07 0.03 2 1216 . 146 GLN HG3 H 2.33 0.03 2 1217 . 146 GLN H H 8.17 0.03 1 1218 . 146 GLN N N 113.18 0.15 1 1219 . 147 ASN CA C 52.78 0.25 1 1220 . 147 ASN CB C 41.23 0.25 1 1221 . 147 ASN HA H 5.63 0.03 1 1222 . 147 ASN HB2 H 2.53 0.03 2 1223 . 147 ASN HB3 H 2.92 0.03 2 1224 . 147 ASN H H 8.39 0.03 1 1225 . 147 ASN N N 119.25 0.15 1 1226 . 148 SER CA C 61.93 0.25 1 1227 . 148 SER CB C 63.90 0.25 1 1228 . 148 SER HA H 4.10 0.03 1 1229 . 148 SER H H 8.87 0.03 1 1230 . 148 SER N N 117.40 0.15 1 1231 . 149 HIS CA C 55.59 0.25 1 1232 . 149 HIS CB C 35.52 0.25 1 1233 . 149 HIS HA H 4.79 0.03 1 1234 . 149 HIS HB2 H 2.28 0.03 2 1235 . 149 HIS HB3 H 3.17 0.03 2 1236 . 149 HIS H H 7.27 0.03 1 1237 . 149 HIS N N 119.46 0.15 1 1238 . 150 SER CA C 58.51 0.25 1 1239 . 150 SER CB C 63.97 0.25 1 1240 . 150 SER HA H 4.38 0.03 1 1241 . 150 SER HB2 H 4.04 0.03 2 1242 . 150 SER HB3 H 4.19 0.03 2 1243 . 150 SER H H 8.64 0.03 1 1244 . 150 SER N N 112.67 0.15 1 1245 . 151 TYR CA C 54.66 0.25 1 1246 . 151 TYR CB C 38.97 0.25 1 1247 . 151 TYR HA H 5.22 0.03 1 1248 . 151 TYR HB2 H 1.82 0.03 2 1249 . 151 TYR HB3 H 2.60 0.03 2 1250 . 151 TYR H H 7.74 0.03 1 1251 . 151 TYR N N 114.98 0.15 1 1252 . 152 CYS CA C 54.87 0.25 1 1253 . 152 CYS CB C 30.00 0.25 1 1254 . 152 CYS HA H 4.95 0.03 1 1255 . 152 CYS HB2 H 2.51 0.03 2 1256 . 152 CYS HB3 H 2.72 0.03 2 1257 . 152 CYS H H 8.34 0.03 1 1258 . 152 CYS N N 118.57 0.15 1 1259 . 153 PHE CA C 55.11 0.25 1 1260 . 153 PHE CB C 40.28 0.25 1 1261 . 153 PHE HA H 5.10 0.03 1 1262 . 153 PHE HB2 H 2.43 0.03 2 1263 . 153 PHE HB3 H 2.09 0.03 2 1264 . 153 PHE H H 8.46 0.03 1 1265 . 153 PHE N N 128.01 0.15 1 1266 . 154 GLU CA C 54.77 0.25 1 1267 . 154 GLU CB C 34.48 0.25 1 1268 . 154 GLU CG C 36.77 0.25 1 1269 . 154 GLU HA H 5.49 0.03 1 1270 . 154 GLU HB3 H 2.12 0.03 2 1271 . 154 GLU HG2 H 2.21 0.03 2 1272 . 154 GLU HG3 H 2.58 0.03 2 1273 . 154 GLU H H 9.86 0.03 1 1274 . 154 GLU N N 123.95 0.15 1 1275 . 155 ILE CA C 59.82 0.25 1 1276 . 155 ILE CB C 40.39 0.25 1 1277 . 155 ILE CD1 C 13.35 0.25 1 1278 . 155 ILE CG1 C 27.26 0.25 2 1279 . 155 ILE CG2 C 16.82 0.25 2 1280 . 155 ILE HA H 5.33 0.03 1 1281 . 155 ILE HB H 1.65 0.03 1 1282 . 155 ILE HD1 H 0.65 0.03 1 1283 . 155 ILE HG12 H 0.98 0.03 1 1284 . 155 ILE HG13 H 1.92 0.03 1 1285 . 155 ILE HG2 H 0.43 0.03 1 1286 . 155 ILE H H 8.77 0.03 1 1287 . 155 ILE N N 123.97 0.15 1 1288 . 156 LEU CA C 53.36 0.25 1 1289 . 156 LEU CB C 45.51 0.25 1 1290 . 156 LEU CD1 C 26.36 0.25 2 1291 . 156 LEU CD2 C 25.27 0.25 2 1292 . 156 LEU CG C 28.10 0.25 1 1293 . 156 LEU HA H 5.71 0.03 1 1294 . 156 LEU HB2 H 1.39 0.03 2 1295 . 156 LEU HB3 H 1.69 0.03 2 1296 . 156 LEU HD1 H 0.59 0.03 2 1297 . 156 LEU HD2 H 0.83 0.03 2 1298 . 156 LEU HG H 1.50 0.03 1 1299 . 156 LEU H H 9.29 0.03 1 1300 . 156 LEU N N 125.99 0.15 1 1301 . 157 GLU CA C 54.42 0.25 1 1302 . 157 GLU CB C 33.48 0.25 1 1303 . 157 GLU CG C 37.15 0.25 1 1304 . 157 GLU HA H 5.39 0.03 1 1305 . 157 GLU HB2 H 2.10 0.03 2 1306 . 157 GLU HB3 H 1.88 0.03 2 1307 . 157 GLU HG3 H 2.31 0.03 2 1308 . 157 GLU H H 9.37 0.03 1 1309 . 157 GLU N N 119.67 0.15 1 1310 . 158 ARG CA C 57.10 0.25 1 1311 . 158 ARG CB C 30.48 0.25 1 1312 . 158 ARG CD C 42.96 0.25 1 1313 . 158 ARG CG C 26.98 0.25 1 1314 . 158 ARG HA H 3.41 0.03 1 1315 . 158 ARG HB2 H 0.99 0.03 2 1316 . 158 ARG HB3 H 1.44 0.03 2 1317 . 158 ARG HD2 H 2.78 0.03 2 1318 . 158 ARG HG2 H 0.76 0.03 2 1319 . 158 ARG HG3 H 1.20 0.03 2 1320 . 158 ARG H H 8.24 0.03 1 1321 . 158 ARG N N 126.71 0.15 1 1322 . 159 ARG CA C 58.06 0.25 1 1323 . 159 ARG CB C 30.90 0.25 1 1324 . 159 ARG CD C 43.39 0.25 1 1325 . 159 ARG CG C 28.22 0.25 1 1326 . 159 ARG HA H 4.00 0.03 1 1327 . 159 ARG HB2 H 1.42 0.03 2 1328 . 159 ARG HB3 H 1.74 0.03 2 1329 . 159 ARG HD2 H 3.14 0.03 2 1330 . 159 ARG HG3 H 1.53 0.03 2 1331 . 159 ARG H H 8.04 0.03 1 1332 . 159 ARG N N 131.29 0.15 1 stop_ save_