data_5981 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C resonance assignments of human dihydrofolate reductase in its complex with trimethoprim and NADPH ; _BMRB_accession_number 5981 _BMRB_flat_file_name bmr5981.str _Entry_type original _Submission_date 2003-10-23 _Accession_date 2003-10-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kovalevskaya Nadezhda V. . 2 Polshakov Vladimir I. . 3 Birdsall Berry . . 4 Bradbury Alan F. . 5 Frenkiel Thomas A. . 6 Feeney James . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 946 "13C chemical shifts" 706 "15N chemical shifts" 204 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-01-19 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of human dihydrofolate reductase in its complex with trimethoprim and NADPH ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16222560 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kovalevskaya Nadezhda V. . 2 Smurnyy Yegor D. . 3 Polshakov Vladimir I. . 4 Birdsall Berry . . 5 Bradbury Alan F. . 6 Frenkiel Thomas A. . 7 Feeney James . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 33 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 69 _Page_last 72 _Year 2005 _Details . loop_ _Keyword 'Dihydrofolate reductase' Trimethoprim 'Protein-ligand interactions' 'Co-operative binding' 'NMR resonance assignments' stop_ save_ ################################## # Molecular system description # ################################## save_system_DHFR-trimethoprim-NADPH _Saveframe_category molecular_system _Mol_system_name 'ternary complex of human DHFR with trimethoprim and NADPH' _Abbreviation_common DHFR _Enzyme_commission_number 1.5.1.3 loop_ _Mol_system_component_name _Mol_label 'dihydrofolate reductase' $DHFR trimethoprim $TOP NADPH $NAP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DHFR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Dihydrofolate reductase' _Abbreviation_common DHFR _Molecular_mass 21300 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 186 _Mol_residue_sequence ; VGSLNCIVAVSQNMGIGKNG DLPWPPLRNEFRYFQRMTTT SSVEGKQNLVIMGKKTWFSI PEKNRPLKGRINLVLSRELK EPPQGAHFLSRSLDDALKLT EQPELANKVDMVWIVGGSSV YKEAMNHPGHLKLFVTRIMQ DFESDTFFPEIDLEKYKLLP EYPGVLSDVQEEKGIKYKFE VYEKND ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 GLY 3 SER 4 LEU 5 ASN 6 CYS 7 ILE 8 VAL 9 ALA 10 VAL 11 SER 12 GLN 13 ASN 14 MET 15 GLY 16 ILE 17 GLY 18 LYS 19 ASN 20 GLY 21 ASP 22 LEU 23 PRO 24 TRP 25 PRO 26 PRO 27 LEU 28 ARG 29 ASN 30 GLU 31 PHE 32 ARG 33 TYR 34 PHE 35 GLN 36 ARG 37 MET 38 THR 39 THR 40 THR 41 SER 42 SER 43 VAL 44 GLU 45 GLY 46 LYS 47 GLN 48 ASN 49 LEU 50 VAL 51 ILE 52 MET 53 GLY 54 LYS 55 LYS 56 THR 57 TRP 58 PHE 59 SER 60 ILE 61 PRO 62 GLU 63 LYS 64 ASN 65 ARG 66 PRO 67 LEU 68 LYS 69 GLY 70 ARG 71 ILE 72 ASN 73 LEU 74 VAL 75 LEU 76 SER 77 ARG 78 GLU 79 LEU 80 LYS 81 GLU 82 PRO 83 PRO 84 GLN 85 GLY 86 ALA 87 HIS 88 PHE 89 LEU 90 SER 91 ARG 92 SER 93 LEU 94 ASP 95 ASP 96 ALA 97 LEU 98 LYS 99 LEU 100 THR 101 GLU 102 GLN 103 PRO 104 GLU 105 LEU 106 ALA 107 ASN 108 LYS 109 VAL 110 ASP 111 MET 112 VAL 113 TRP 114 ILE 115 VAL 116 GLY 117 GLY 118 SER 119 SER 120 VAL 121 TYR 122 LYS 123 GLU 124 ALA 125 MET 126 ASN 127 HIS 128 PRO 129 GLY 130 HIS 131 LEU 132 LYS 133 LEU 134 PHE 135 VAL 136 THR 137 ARG 138 ILE 139 MET 140 GLN 141 ASP 142 PHE 143 GLU 144 SER 145 ASP 146 THR 147 PHE 148 PHE 149 PRO 150 GLU 151 ILE 152 ASP 153 LEU 154 GLU 155 LYS 156 TYR 157 LYS 158 LEU 159 LEU 160 PRO 161 GLU 162 TYR 163 PRO 164 GLY 165 VAL 166 LEU 167 SER 168 ASP 169 VAL 170 GLN 171 GLU 172 GLU 173 LYS 174 GLY 175 ILE 176 LYS 177 TYR 178 LYS 179 PHE 180 GLU 181 VAL 182 TYR 183 GLU 184 LYS 185 ASN 186 ASP 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 17096 DHFR 100.00 187 100.00 100.00 1.19e-133 BMRB 19563 DHFR 100.00 187 100.00 100.00 1.19e-133 BMRB 19564 DHFR 100.00 187 100.00 100.00 1.19e-133 BMRB 19565 DHFR 100.00 187 100.00 100.00 1.19e-133 BMRB 19566 DHFR 100.00 187 100.00 100.00 1.19e-133 BMRB 19567 DHFR 100.00 187 100.00 100.00 1.19e-133 BMRB 7195 DHFR 100.00 186 100.00 100.00 1.10e-133 PDB 1BOZ "Structure-Based Design And Synthesis Of Lipophilic 2,4- Diamino-6-Substituted Quinazolines And Their Evaluation As Inhibitors O" 100.00 186 99.46 99.46 4.23e-132 PDB 1DHF "Crystal Structures Of Recombinant Human Dihydrofolate Reductase Complexed With Folate And 5-Deazofolate" 100.00 186 100.00 100.00 1.10e-133 PDB 1DLR "Methotrexate-Resistant Variants Of Human Dihydrofolate Reductase With Substitution Of Leucine 22: Kinetics, Crystallography And" 100.00 186 99.46 99.46 6.96e-133 PDB 1DLS "Methotrexate-Resistant Variants Of Human Dihydrofolate Reductase With Substitution Of Leucine 22: Kinetics, Crystallography And" 100.00 186 99.46 99.46 8.47e-133 PDB 1DRF "Crystal Structure Of Human Dihydrofolate Reductase Complexed With Folate" 100.00 186 100.00 100.00 1.10e-133 PDB 1HFP "Comparison Of Ternary Crystal Complexes Of Human Dihydrofolate Reductase With Nadph And A Classical Antitumor Furopyrimdine" 100.00 186 99.46 99.46 4.23e-132 PDB 1HFQ "Comparison Of Ternary Crystal Complexes Of Human Dihydrofolate Reductase With Nadph And A Classical Antitumor Furopyrimdine" 100.00 186 99.46 99.46 1.62e-132 PDB 1HFR "Comparison Of Ternary Crystal Complexes Of Human Dihydrofolate Reductase With Nadph And A Classical Antitumor Furopyrimdine" 100.00 186 100.00 100.00 1.10e-133 PDB 1KMS "Human Dihydrofolate Reductase Complexed With Nadph And 6- ([5-Quinolylamino]methyl)-2,4-Diamino-5-Methylpyrido[2,3- D]pyrimidin" 100.00 186 100.00 100.00 1.10e-133 PDB 1KMV "Human Dihydrofolate Reductase Complexed With Nadph And (Z)- 6-(2-[2,5-Dimethoxyphenyl]ethen-1-Yl)-2,4-Diamino-5- Methylpyrido[2" 100.00 186 100.00 100.00 1.10e-133 PDB 1MVS "Analysis Of Two Polymorphic Forms Of A Pyrido[2,3- D]pyrimidine N9-C10 Reverse-Bridge Antifolate Binary Complex With Human Dihy" 100.00 187 100.00 100.00 1.19e-133 PDB 1MVT "Analysis Of Two Polymorphic Forms Of A Pyrido[2,3- D]pyrimidine N9-C10 Reverse-Bridge Antifolate Binary Complex With Human Dihy" 100.00 187 100.00 100.00 1.19e-133 PDB 1OHJ "Human Dihydrofolate Reductase, Monoclinic (P21) Crystal Form" 100.00 186 100.00 100.00 1.10e-133 PDB 1OHK "Human Dihydrofolate Reductase, Orthorhombic (P21 21 21) Crystal Form" 100.00 186 100.00 100.00 1.10e-133 PDB 1PD8 "Analysis Of Three Crystal Structure Determinations Of A 5- Methyl-6-n-methylanilino Pyridopyrimidine Antifolate Complex With Hu" 100.00 186 100.00 100.00 1.10e-133 PDB 1PD9 "Analysis Of Three Crystal Structure Determinations Of A 5- Methyl-6-N-Methylanilino Pyridopyrimidine Antifolate Complex With Hu" 100.00 186 100.00 100.00 1.10e-133 PDB 1PDB "Analysis Of Three Crystal Structure Determinations Of A 5- Methyl-6-N-Methylanilino Pyridopyrimidine Antifolate Complex With Hu" 100.00 186 100.00 100.00 1.10e-133 PDB 1S3U "Structure Determination Of Tetrahydroquinazoline Antifolates In Complex With Human And Pneumocystis Carinii Dihydrofolate Reduc" 100.00 186 100.00 100.00 1.10e-133 PDB 1S3V "Structure Determination Of Tetrahydroquinazoline Antifolates In Complex With Human And Pneumocystis Carinii Dihydrofolate Reduc" 100.00 186 100.00 100.00 1.10e-133 PDB 1S3W "Structure Determination Of Tetrahydroquinazoline Antifoaltes In Complex With Human And Pneumocystis Carinii Dihydrofolate Reduc" 100.00 186 100.00 100.00 1.10e-133 PDB 1U71 "Understanding The Role Of Leu22 Variants In Methotrexate Resistance: Comparison Of Wild-type And Leu22arg Variant Mouse And Hum" 100.00 186 99.46 99.46 9.66e-133 PDB 1U72 "Understanding The Role Of Leu22 Variants In Methotrexate Resistance: Comparison Of Wild-Type And Leu22arg Variant Mouse And Hum" 100.00 186 100.00 100.00 1.10e-133 PDB 1YHO "Solution Structure Of Human Dihydrofolate Reductase Complexed With Trimethoprim And Nadph, 25 Structures" 100.00 186 100.00 100.00 1.10e-133 PDB 2C2S "Human Dihydrofolate Reductase Complexed With Nadph And 2,4- Diamino-5-(1-O-Carboranylmethyl)-6-Methylpyrimidine, A Novel Boron " 100.00 186 100.00 100.00 1.10e-133 PDB 2C2T "Human Dihydrofolate Reductase Complexed With Nadph And 2,4- Diamino-5-((7,8-Dicarbaundecaboran-7-Yl)methyl)-6- Methylpyrimidine" 100.00 186 100.00 100.00 1.10e-133 PDB 2DHF "Crystal Structures Of Recombinant Human Dihydrofolate Reductase Complexed With Folate And 5-Deazofolate" 100.00 186 100.00 100.00 1.10e-133 PDB 2W3A "Human Dihydrofolate Reductase Complexed With Nadph And Trimethoprim" 100.00 187 100.00 100.00 1.19e-133 PDB 2W3B "Human Dihydrofolate Reductase Complexed With Nadph And A Lipophilic Antifolate Selective For Mycobacterium Avium Dhfr, 6-((2,5-" 100.00 187 100.00 100.00 1.19e-133 PDB 2W3M "Human Dihydrofolate Reductase Complexed With Nadph And Folate" 100.00 187 100.00 100.00 1.19e-133 PDB 3EIG "Crystal Structure Of A Methotrexate-Resistant Mutant Of Human Dihydrofolate Reductase" 100.00 186 98.92 99.46 8.90e-132 PDB 3F8Y "Correlations Of Human Dihydrofolate Reductase With Structural Data For Human Active Site Mutant Enzyme Complexes" 100.00 187 99.46 100.00 4.60e-133 PDB 3F8Z "Human Dihydrofolate Reductase Structural Data With Active Site Mutant Enzyme Complexes" 100.00 187 98.92 99.46 3.33e-132 PDB 3F91 "Structural Data For Human Active Site Mutant Enzyme Complexes" 100.00 187 98.92 98.92 1.54e-131 PDB 3FS6 "Correlations Of Inhibitor Kinetics For Pneumocystis Jirovecii And Human Dihydrofolate Reductase With Structural Data For Human " 100.00 187 100.00 100.00 1.19e-133 PDB 3GHC "Design, Synthesis, And X-Ray Crystal Structure Of Classical And Nonclassical 2-Amino-4-Oxo-5-Substituted-6-Thieno[2,3- D]pyrimi" 100.00 186 98.92 99.46 3.40e-132 PDB 3GHV "Human Dihydrofolate Reductase Q35kN64F DOUBLE MUTANT INHIBITOR Complex" 100.00 186 98.92 99.46 1.50e-131 PDB 3GHW "Human Dihydrofolate Reductase Inhibitor Complex" 100.00 186 100.00 100.00 1.10e-133 PDB 3GI2 "Human Dihydrofolate Reductase Q35k Mutant Inhibitor Complex" 100.00 187 99.46 100.00 4.60e-133 PDB 3GYF "Human Dhfr With Z-Isomer In Orthorhombic Lattice" 100.00 187 100.00 100.00 1.19e-133 PDB 3L3R "Structural, Computational And Kinetic Data For Antifolate Interactions Against Pneumocystis Jirovecii, Pneumocystis Carinii And" 100.00 186 99.46 100.00 5.12e-133 PDB 3N0H "Hdhfr Double Mutant Q35sN64F TRIMETHOPRIM BINARY COMPLEX" 100.00 186 98.92 98.92 2.02e-131 PDB 3NTZ "Design, Synthesis, Biological Evaluation And X-Ray Crystal Structures Of Novel Classical 6,5,6-Tricyclicbenzo[4,5]thieno[2,3-D]" 100.00 186 100.00 100.00 1.10e-133 PDB 3NU0 "Design, Synthesis, Biological Evaluation And X-ray Crystal Structure Of Novel Classical 6,5,6-tricyclicbenzo[4,5]thieno[2,3-d]p" 100.00 186 100.00 100.00 1.10e-133 PDB 3NXO "Perferential Selection Of Isomer Binding From Chiral Mixtures: Alternate Binding Modes Observed For The E- And Z-Isomers Of A S" 100.00 186 99.46 100.00 2.90e-133 PDB 3NXR "Perferential Selection Of Isomer Binding From Chiral Mixtures: Alternate Binding Modes Observed For The E- And Z-Isomers Of A S" 100.00 186 100.00 100.00 1.10e-133 PDB 3NXT "Preferential Selection Of Isomer Binding From Chiral Mixtures: Alternate Binding Modes Observed For The E-And Z-Isomers Of A Se" 100.00 186 100.00 100.00 1.10e-133 PDB 3NXV "Preferential Selection Of Isomer Binding From Chiral Mixtures: Alternate Binding Modes Observed For The E- And Z-Isomers Of A S" 100.00 186 100.00 100.00 1.10e-133 PDB 3NXX "Preferential Selection Of Isomer Binding From Chiral Mixtures: Alternate Binding Modes Observed For The E- And Z-Isomers Of A S" 100.00 186 100.00 100.00 1.10e-133 PDB 3NXY "Preferential Selection Of Isomer Binding From Chiral Mixtures: Alernate Binding Modes Observed Fro The E- And Z-Isomers Of A Se" 100.00 186 100.00 100.00 1.10e-133 PDB 3NZD "Structural Analysis Of Pneumocystis Carinii And Human Dhfr Complexes With Nadph And A Series Of Five 5-(Omega-Carboxy(Alkyloxy(" 100.00 186 100.00 100.00 1.10e-133 PDB 3OAF "Structural And Kinetic Data For Antifolate Interactions Against Pneumocystis Jirovecii, Pneumocystis Carinii And Human Dihydrof" 100.00 186 98.92 98.92 2.02e-131 PDB 3S3V "Human Dihydrofolate Reductase Q35kN64F DOUBLE MUTANT BINARY COMPLEX With Trimethoprim" 100.00 186 98.92 99.46 1.50e-131 PDB 3S7A "Human Dihydrofolate Reductase Binary Complex With Pt684" 100.00 186 100.00 100.00 1.10e-133 PDB 4DDR "Human Dihydrofolate Reductase Complexed With Nadph And P218" 100.00 186 100.00 100.00 1.10e-133 PDB 4G95 "Hdhfr-oag Binary Complex" 100.00 186 100.00 100.00 1.10e-133 PDB 4KAK "Crystal Structure Of Human Dihydrofolate Reductase Complexed With Nadph And 6-ethyl-5-[(3s)-3-[3-methoxy-5-(pyridine-4-yl)pheny" 100.00 186 100.00 100.00 1.10e-133 PDB 4KBN "Human Dihydrofolate Reductase Complexed With Nadph And 5-{3-[3-(3,5- Pyrimidine)]-phenyl-prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4" 100.00 186 100.00 100.00 1.10e-133 PDB 4KD7 "Human Dihydrofolate Reductase Complexed With Nadph And 5-{3-[3- Methoxy-5(pyridine-4-yl)phenyl]prop-1-yn-1-yl}-6-ethyl-pyrimidi" 100.00 186 100.00 100.00 1.10e-133 PDB 4KEB "Human Dihydrofolate Reductase Complexed With Nadph And 5-{3-[3- Methoxy-5-(isoquin-5-yl)phenyl]but-1-yn-1-yl}6-ethylpyrimidine-" 100.00 186 100.00 100.00 1.10e-133 PDB 4KFJ "Human Dihydrofolate Reductase Complexed With Nadph And 5-{3-[3- Methoxy-5-(isoquin-5-yl)phenyl]prop-1-yn-1-yl}6-ethylprimidine-" 100.00 186 100.00 100.00 1.10e-133 PDB 4M6J "Crystal Structure Of Human Dihydrofolate Reductase (dhfr) Bound To Nadph" 100.00 187 100.00 100.00 1.19e-133 PDB 4M6K "Crystal Structure Of Human Dihydrofolate Reductase (dhfr) Bound To Nadp+ And Folate" 100.00 187 100.00 100.00 1.19e-133 PDB 4M6L "Crystal Structure Of Human Dihydrofolate Reductase (dhfr) Bound To Nadp+ And 5,10-dideazatetrahydrofolic Acid" 100.00 187 100.00 100.00 1.19e-133 DBJ BAG35526 "unnamed protein product [Homo sapiens]" 100.00 187 100.00 100.00 1.19e-133 DBJ BAG56693 "unnamed protein product [Homo sapiens]" 72.58 135 100.00 100.00 3.13e-92 DBJ BAG59770 "unnamed protein product [Homo sapiens]" 65.59 129 100.00 100.00 1.14e-82 DBJ BAJ20267 "dihydrofolate reductase [synthetic construct]" 100.00 187 100.00 100.00 1.19e-133 EMBL CAA23765 "unnamed protein product [Homo sapiens]" 100.00 187 100.00 100.00 1.19e-133 EMBL CAA25409 "dihydrofolate reductase [Homo sapiens]" 100.00 187 100.00 100.00 1.19e-133 GB AAA58484 "dihydrofolate reductase (EC 1.5.1.3) [Homo sapiens]" 100.00 187 100.00 100.00 1.19e-133 GB AAA58485 "dihydrofolate reductase [Homo sapiens]" 100.00 187 100.00 100.00 1.19e-133 GB AAH00192 "Dihydrofolate reductase [Homo sapiens]" 100.00 187 100.00 100.00 1.19e-133 GB AAH03584 "DHFR protein [Homo sapiens]" 100.00 187 100.00 100.00 1.19e-133 GB AAH70280 "Dihydrofolate reductase [Homo sapiens]" 100.00 187 99.46 100.00 3.78e-133 PRF 0905195A reductase,dihydrofolate 100.00 186 100.00 100.00 1.10e-133 PRF 0906214A reductase,dihydrofolate 100.00 186 98.39 99.46 9.09e-132 REF NP_000782 "dihydrofolate reductase isoform 1 [Homo sapiens]" 100.00 187 100.00 100.00 1.19e-133 REF NP_001277283 "dihydrofolate reductase isoform 2 [Homo sapiens]" 72.58 135 100.00 100.00 3.13e-92 REF NP_001277286 "dihydrofolate reductase isoform 3 [Homo sapiens]" 65.59 129 100.00 100.00 1.14e-82 REF XP_001099963 "PREDICTED: dihydrofolate reductase, partial [Macaca mulatta]" 100.00 207 97.31 98.39 2.64e-130 REF XP_001110551 "PREDICTED: dihydrofolate reductase [Macaca mulatta]" 100.00 262 97.85 98.92 2.77e-131 SP P00374 "RecName: Full=Dihydrofolate reductase [Homo sapiens]" 100.00 187 100.00 100.00 1.19e-133 stop_ save_ ############# # Ligands # ############# save_NAP _Saveframe_category ligand _Mol_type non-polymer _Name_common "NAP (NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE)" _BMRB_code . _PDB_code NAP _Molecular_mass 743.405 _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 Mon Jun 20 09:49:15 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 . -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_TOP _Saveframe_category ligand _Mol_type non-polymer _Name_common "TOP (TRIMETHOPRIM)" _BMRB_code . _PDB_code TOP _Molecular_mass 290.318 _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 Mon Jun 20 09:51:22 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? N2 N2 N . 0 . ? C3 C3 C . 0 . ? N4 N4 N . 0 . ? N5 N5 N . 0 . ? C6 C6 C . 0 . ? N7 N7 N . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? O13 O13 O . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? O16 O16 O . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? O19 O19 O . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? H1 H1 H . 0 . ? HN41 HN41 H . 0 . ? HN42 HN42 H . 0 . ? HN71 HN71 H . 0 . ? HN72 HN72 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H11 H11 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H143 H143 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H173 H173 H . 0 . ? H201 H201 H . 0 . ? H202 H202 H . 0 . ? H203 H203 H . 0 . ? H21 H21 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 C1 N2 ? ? SING C1 C8 ? ? SING C1 H1 ? ? SING N2 C3 ? ? SING C3 N4 ? ? DOUB C3 N5 ? ? SING N4 HN41 ? ? SING N4 HN42 ? ? SING N5 C6 ? ? SING C6 N7 ? ? DOUB C6 C8 ? ? SING N7 HN71 ? ? SING N7 HN72 ? ? SING C8 C9 ? ? SING C9 C10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? DOUB C10 C11 ? ? SING C10 C21 ? ? SING C11 C12 ? ? SING C11 H11 ? ? SING C12 O13 ? ? DOUB C12 C15 ? ? SING O13 C14 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C14 H143 ? ? SING C15 O16 ? ? SING C15 C18 ? ? SING O16 C17 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C17 H173 ? ? SING C18 O19 ? ? DOUB C18 C21 ? ? SING O19 C20 ? ? SING C20 H201 ? ? SING C20 H202 ? ? SING C20 H203 ? ? SING C21 H21 ? ? 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 Human 9606 Eukaryota Metazoa Homo sapiens 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 _Vendor_name $DHFR 'recombinant technology' 'E. coli' . . . plasmid . $TOP vendor . . . . . Sigma $NAP vendor . . . . . Aldrich stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_unl-DHFR-TMP-NADPH _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DHFR . mM 0.5 1.2 . $TOP . mM 0.5 1.2 . $NAP . mM 0.5 1.2 . 'potassium phosphate' 50 mM . . . 'potassium chloride' 100 mM . . . stop_ save_ save_13C-15N-DHFR-TMP-NADPH _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DHFR . mM 0.5 1.0 '[U-98% 13C; U-98% 15N]' $TOP . mM 0.5 1.0 . $NAP . mM 0.5 1.0 . 'potassium phosphate' 50 mM . . . 'potassium chloride' 100 mM . . . stop_ save_ save_15N-DHFR-TMP-NADPH _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DHFR . mM 0.75 1.2 '[U-98% 15N]' $TOP . mM 0.75 1.2 . $NAP . mM 0.75 1.2 . 'potassium phosphate' 50 mM . . . 'potassium chloride' 100 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1 loop_ _Task 'spectra collecting' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Task 'spectra processing' stop_ _Details . save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.06 loop_ _Task 'spectra analysis' 'signal assignment' stop_ _Details . save_ save_NMRTABLE _Saveframe_category software _Name NMRTABLE _Version 2.0 loop_ _Task 'analysis of resonance assignment' stop_ _Details ; In-house developed software for collecting and analysing of resonance assignment data. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label . save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label . save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label . save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label . save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_3D_HNHB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label . save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label . save_ save_3D_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label . save_ save_3D_1H-15N_HSQC-NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N HSQC-NOESY' _Sample_label . save_ save_3D_1H-13C_HSQC-NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C HSQC-NOESY' _Sample_label . save_ save_3D_1H-13C_NOESY-HMQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-HMQC' _Sample_label . save_ save_3D_HCCH-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label . save_ save_2D_1H-1H_13C-FILTERED_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 13C-FILTERED NOESY' _Sample_label . save_ save_2D_1H-1H_15N-FILTERED_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 15N-FILTERED NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N HSQC-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C HSQC-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-HMQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 13C-FILTERED NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 15N-FILTERED NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH temperature 288 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $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_ _Sample_label $unl-DHFR-TMP-NADPH $13C-15N-DHFR-TMP-NADPH $15N-DHFR-TMP-NADPH stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'dihydrofolate reductase' _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 VAL C C 172.71 0.05 1 2 . 1 VAL CA C 61.462 0.118 1 3 . 1 VAL CB C 32.661 0.073 1 4 . 1 VAL CG1 C 20.303 0.05 2 5 . 1 VAL CG2 C 20.626 0.012 2 6 . 1 VAL HA H 3.915 0.007 1 7 . 1 VAL HB H 2.238 0.007 1 8 . 1 VAL HG1 H 1.012 0.005 2 9 . 1 VAL HG2 H 1.006 0.007 2 10 . 2 GLY C C 173.547 0.001 1 11 . 2 GLY CA C 45.453 0.063 1 12 . 2 GLY H H 8.983 0.007 1 13 . 2 GLY HA2 H 4.169 0.01 2 14 . 2 GLY HA3 H 3.905 0.01 2 15 . 2 GLY N N 114.334 0.08 1 16 . 3 SER C C 172.091 0.05 1 17 . 3 SER CA C 57.909 0.092 1 18 . 3 SER CB C 64.073 0.034 1 19 . 3 SER H H 7.982 0.012 1 20 . 3 SER HA H 4.421 0.002 1 21 . 3 SER HB2 H 3.752 0.008 2 22 . 3 SER N N 114.681 0.071 1 23 . 4 LEU C C 174.762 0.05 1 24 . 4 LEU CA C 54.473 0.088 1 25 . 4 LEU CB C 43.789 0.03 1 26 . 4 LEU CD2 C 24.775 0.35 2 27 . 4 LEU H H 8.318 0.006 1 28 . 4 LEU HA H 4.629 0.005 1 29 . 4 LEU HB2 H 1.715 0.007 1 30 . 4 LEU HB3 H 1.429 0.005 1 31 . 4 LEU HD1 H 0.748 0.004 2 32 . 4 LEU HD2 H 0.704 0.015 2 33 . 4 LEU HG H 1.411 0.011 1 34 . 4 LEU N N 124.376 0.024 1 35 . 5 ASN C C 174.717 0.05 1 36 . 5 ASN CA C 51.608 0.105 1 37 . 5 ASN CB C 41.596 0.301 1 38 . 5 ASN H H 8.016 0.007 1 39 . 5 ASN HA H 5.743 0.008 1 40 . 5 ASN HB2 H 1.444 0.004 2 41 . 5 ASN HB3 H 1.217 0.01 2 42 . 5 ASN HD21 H 6.28 0.002 2 43 . 5 ASN HD22 H 5.108 0.01 2 44 . 5 ASN N N 121.926 0.132 1 45 . 5 ASN ND2 N 112.054 0.016 1 46 . 6 CYS C C 172.766 0.05 1 47 . 6 CYS CA C 57.547 0.109 1 48 . 6 CYS CB C 30.308 0.032 1 49 . 6 CYS H H 9.546 0.005 1 50 . 6 CYS HA H 5.726 0.008 1 51 . 6 CYS HB2 H 3.048 0.022 2 52 . 6 CYS HB3 H 3.01 0.005 2 53 . 6 CYS N N 120.447 0.009 1 54 . 7 ILE C C 173.485 0.05 1 55 . 7 ILE CA C 59.073 0.082 1 56 . 7 ILE CB C 42.475 0.049 1 57 . 7 ILE CD1 C 14.262 0.036 1 58 . 7 ILE CG2 C 17.338 0.038 1 59 . 7 ILE H H 9.231 0.004 1 60 . 7 ILE HA H 6.365 0.007 1 61 . 7 ILE HB H 2.254 0.008 1 62 . 7 ILE HD1 H 0.55 0.006 1 63 . 7 ILE HG12 H 1.59 0.003 2 64 . 7 ILE HG2 H 1.369 0.006 1 65 . 7 ILE N N 125.21 0.075 1 66 . 8 VAL C C 171.084 0.05 1 67 . 8 VAL CA C 60.902 0.017 1 68 . 8 VAL CB C 36.518 0.059 1 69 . 8 VAL CG1 C 21.642 0.081 2 70 . 8 VAL CG2 C 17.824 0.023 2 71 . 8 VAL H H 9.409 0.013 1 72 . 8 VAL HA H 4.961 0.006 1 73 . 8 VAL HB H 1.335 0.007 1 74 . 8 VAL HG1 H 0.609 0.011 2 75 . 8 VAL HG2 H -0.093 0.007 2 76 . 8 VAL N N 133.339 0.132 1 77 . 9 ALA C C 174.905 0.05 1 78 . 9 ALA CA C 51.084 0.09 1 79 . 9 ALA CB C 20.822 0.047 1 80 . 9 ALA H H 9.733 0.02 1 81 . 9 ALA HA H 5.291 0.011 1 82 . 9 ALA HB H 1.324 0.006 1 83 . 9 ALA N N 132.848 0.131 1 84 . 10 VAL C C 174.303 0.05 1 85 . 10 VAL CA C 58.065 0.096 1 86 . 10 VAL CB C 35.831 0.004 1 87 . 10 VAL H H 9.02 0.01 1 88 . 10 VAL HA H 5.415 0.009 1 89 . 10 VAL HB H 1.904 0.004 1 90 . 10 VAL HG1 H 0.64 0.01 2 91 . 10 VAL HG2 H 0.754 0.008 2 92 . 10 VAL N N 115.389 0.09 1 93 . 11 SER C C 177.522 0.05 1 94 . 11 SER CA C 58.466 0.02 1 95 . 11 SER CB C 65.01 0.089 1 96 . 11 SER H H 9.166 0.004 1 97 . 11 SER HA H 5.176 0.009 1 98 . 11 SER HB2 H 5.414 0.013 2 99 . 11 SER HB3 H 4.496 0.002 2 100 . 11 SER N N 116.644 0.033 1 101 . 12 GLN C C 175.75 0.05 1 102 . 12 GLN CA C 59.448 0.04 1 103 . 12 GLN CB C 29.416 0.024 1 104 . 12 GLN CD C 179.957 0.012 1 105 . 12 GLN H H 8.165 0.004 1 106 . 12 GLN HA H 4.196 0.004 1 107 . 12 GLN HB3 H 1.915 0.01 2 108 . 12 GLN HE21 H 7.559 0.01 2 109 . 12 GLN HE22 H 6.75 0.003 2 110 . 12 GLN N N 123.326 0.124 1 111 . 12 GLN NE2 N 110.9 0.003 1 112 . 13 ASN C C 172.99 0.05 1 113 . 13 ASN CA C 52.913 0.037 1 114 . 13 ASN CB C 35.19 0.061 1 115 . 13 ASN H H 9.153 0.004 1 116 . 13 ASN HA H 4.888 0.01 1 117 . 13 ASN HB2 H 3.317 0.01 2 118 . 13 ASN HB3 H 2.86 0.015 2 119 . 13 ASN HD21 H 8.581 0.002 2 120 . 13 ASN HD22 H 7.721 0.003 2 121 . 13 ASN N N 112.592 0.049 1 122 . 13 ASN ND2 N 119.644 0.13 1 123 . 14 MET C C 175.481 0.05 1 124 . 14 MET CA C 55.604 0.085 1 125 . 14 MET CB C 26.488 0.019 1 126 . 14 MET H H 8.208 0.007 1 127 . 14 MET HA H 4.466 0.007 1 128 . 14 MET HB2 H 2.857 0.013 2 129 . 14 MET HB3 H 2.816 0.015 2 130 . 14 MET N N 111.071 0.021 1 131 . 15 GLY C C 174.474 0.05 1 132 . 15 GLY CA C 45.803 0.075 1 133 . 15 GLY H H 8.184 0.005 1 134 . 15 GLY HA2 H 4.276 0.011 2 135 . 15 GLY HA3 H 3.928 0.006 2 136 . 15 GLY N N 107.959 0.015 1 137 . 16 ILE C C 174.824 0.05 1 138 . 16 ILE CA C 60.484 0.034 1 139 . 16 ILE CB C 41.447 0.074 1 140 . 16 ILE CD1 C 14.442 0.04 1 141 . 16 ILE CG1 C 19.811 0.05 1 142 . 16 ILE CG2 C 19.689 0.064 1 143 . 16 ILE H H 8.596 0.006 1 144 . 16 ILE HA H 5.063 0.006 1 145 . 16 ILE HB H 2.406 0.01 1 146 . 16 ILE HD1 H 1.129 0.008 1 147 . 16 ILE HG13 H 1.394 0.007 2 148 . 16 ILE HG2 H 1.25 0.008 1 149 . 16 ILE N N 109.498 0.014 1 150 . 17 GLY C C 171.381 0.05 1 151 . 17 GLY CA C 44.662 0.036 1 152 . 17 GLY H H 7.132 0.004 1 153 . 17 GLY HA2 H 4.753 0.002 2 154 . 17 GLY HA3 H 3.815 0.012 2 155 . 17 GLY N N 105.814 0.054 1 156 . 18 LYS C C 175.103 0.05 1 157 . 18 LYS CA C 55.846 0.043 1 158 . 18 LYS CB C 34.477 0.011 1 159 . 18 LYS H H 8.894 0.003 1 160 . 18 LYS HA H 4.344 0.006 1 161 . 18 LYS HB2 H 1.865 0.01 2 162 . 18 LYS N N 122.501 0.1 1 163 . 19 ASN C C 174.914 0.05 1 164 . 19 ASN CA C 54.185 0.062 1 165 . 19 ASN CB C 37.52 0.085 1 166 . 19 ASN CG C 177.918 0.015 1 167 . 19 ASN H H 10.751 0.004 1 168 . 19 ASN HA H 4.393 0.009 1 169 . 19 ASN HB2 H 3.093 0.011 2 170 . 19 ASN HB3 H 2.655 0.013 2 171 . 19 ASN HD21 H 7.725 0.001 1 172 . 19 ASN HD22 H 7.001 0.003 1 173 . 19 ASN N N 130.826 0.155 1 174 . 19 ASN ND2 N 112.619 0.031 1 175 . 20 GLY C C 172.613 0.05 1 176 . 20 GLY CA C 45.821 0.064 1 177 . 20 GLY H H 9.339 0.006 1 178 . 20 GLY HA2 H 4.128 0.009 2 179 . 20 GLY HA3 H 3.473 0.005 2 180 . 20 GLY N N 105.144 0.031 1 181 . 21 ASP C C 176.036 0.05 1 182 . 21 ASP CA C 51.569 0.041 1 183 . 21 ASP CB C 44.445 0.024 1 184 . 21 ASP H H 7.711 0.003 1 185 . 21 ASP HA H 5.008 0.006 1 186 . 21 ASP HB2 H 2.811 0.006 2 187 . 21 ASP HB3 H 2.421 0.003 2 188 . 21 ASP N N 121.529 0.155 1 189 . 22 LEU CA C 53.281 0.083 1 190 . 22 LEU CB C 39.947 0.038 1 191 . 22 LEU CD1 C 24.224 0.014 2 192 . 22 LEU CD2 C 25.781 0.025 2 193 . 22 LEU CG C 26.982 0.05 1 194 . 22 LEU H H 9.214 0.005 1 195 . 22 LEU HA H 4.225 0.009 1 196 . 22 LEU HB2 H 1.322 0.006 2 197 . 22 LEU HB3 H -0.238 0.006 2 198 . 22 LEU HD1 H 0.8 0.007 2 199 . 22 LEU HD2 H 0.758 0.009 2 200 . 22 LEU HG H 1.556 0.01 1 201 . 22 LEU N N 122.21 0.14 1 202 . 23 PRO CD C 48.685 0.028 1 203 . 23 PRO HD2 H 2.964 0.006 2 204 . 23 PRO HD3 H 0.435 0.012 2 205 . 24 TRP CE3 C 119.235 0.05 1 206 . 24 TRP CH2 C 124.134 0.05 1 207 . 24 TRP CZ2 C 115.372 0.05 1 208 . 24 TRP CZ3 C 121.945 0.05 1 209 . 24 TRP H H 5.171 0.008 1 210 . 24 TRP HA H 4.314 0.004 1 211 . 24 TRP HB2 H 2.456 0.009 1 212 . 24 TRP HD1 H 7.132 0.003 1 213 . 24 TRP HE1 H 9.651 0.005 1 214 . 24 TRP HE3 H 6.593 0.006 1 215 . 24 TRP HH2 H 7.353 0.007 1 216 . 24 TRP HZ2 H 7.099 0.005 1 217 . 24 TRP HZ3 H 6.968 0.11 1 218 . 24 TRP N N 111.076 0.024 1 219 . 24 TRP NE1 N 130.882 0.133 1 220 . 25 PRO CD C 50.478 0.003 1 221 . 25 PRO HD2 H 3.748 0.005 2 222 . 25 PRO HD3 H 3.429 0.006 2 223 . 25 PRO HG2 H 2.059 0.01 2 224 . 25 PRO HG3 H 2.005 0.01 2 225 . 26 PRO C C 176.793 0.05 1 226 . 26 PRO CA C 63.598 0.054 1 227 . 26 PRO CB C 31.874 0.035 1 228 . 26 PRO HA H 4.059 0.008 1 229 . 26 PRO HB2 H 2.154 0.022 2 230 . 26 PRO HB3 H 1.765 0.001 2 231 . 27 LEU C C 176.389 0.05 1 232 . 27 LEU CA C 52.534 0.042 1 233 . 27 LEU CB C 41.739 0.044 1 234 . 27 LEU CD1 C 23.293 0.033 2 235 . 27 LEU CD2 C 25.359 0.043 2 236 . 27 LEU CG C 24.851 0.031 1 237 . 27 LEU H H 7.587 0.011 1 238 . 27 LEU HA H 4.364 0.008 1 239 . 27 LEU HB2 H 1.003 0.015 2 240 . 27 LEU HB3 H 1.434 0.01 2 241 . 27 LEU HD1 H 0.597 0.005 2 242 . 27 LEU HD2 H 0.028 0.003 2 243 . 27 LEU HG H 1.877 0.012 1 244 . 27 LEU N N 127.311 0.122 1 245 . 28 ARG C C 180.012 0.05 1 246 . 28 ARG CA C 60.076 0.164 1 247 . 28 ARG CB C 30.216 0.023 1 248 . 28 ARG CD C 43.459 0.021 1 249 . 28 ARG CG C 27.207 0.024 1 250 . 28 ARG H H 9.205 0.006 1 251 . 28 ARG HA H 3.958 0.007 1 252 . 28 ARG HB2 H 1.99 0.01 2 253 . 28 ARG HB3 H 1.905 0.003 2 254 . 28 ARG HD2 H 3.322 0.002 2 255 . 28 ARG HD3 H 3.209 0.017 2 256 . 28 ARG HG2 H 1.799 0.007 2 257 . 28 ARG HG3 H 1.64 0.004 2 258 . 28 ARG N N 126.962 0.108 1 259 . 29 ASN C C 178.313 0.05 1 260 . 29 ASN CA C 55.615 0.065 1 261 . 29 ASN CB C 36.784 0.021 1 262 . 29 ASN CG C 176.486 0.017 1 263 . 29 ASN H H 11.155 0.007 1 264 . 29 ASN HA H 4.716 0.005 1 265 . 29 ASN HB2 H 3.15 0.006 2 266 . 29 ASN HB3 H 2.861 0.005 2 267 . 29 ASN HD21 H 7.654 0.003 2 268 . 29 ASN HD22 H 7.076 0.01 2 269 . 29 ASN N N 121.524 0.128 1 270 . 29 ASN ND2 N 112.555 0.132 1 271 . 30 GLU C C 178.511 0.05 1 272 . 30 GLU CA C 61.191 0.037 1 273 . 30 GLU CB C 31.072 0.145 1 274 . 30 GLU H H 7.454 0.005 1 275 . 30 GLU HA H 4.099 0.007 1 276 . 30 GLU N N 130.061 0.119 1 277 . 31 PHE C C 179.248 0.05 1 278 . 31 PHE CA C 59.018 0.045 1 279 . 31 PHE CB C 36.928 0.046 1 280 . 31 PHE CD1 C 129.843 0.05 1 281 . 31 PHE CE1 C 130.964 0.05 1 282 . 31 PHE H H 7.928 0.005 1 283 . 31 PHE HA H 4.558 0.003 1 284 . 31 PHE HB2 H 3.44 0.02 2 285 . 31 PHE HB3 H 3.329 0.005 2 286 . 31 PHE HD1 H 7.129 0.005 1 287 . 31 PHE HE1 H 6.94 0.007 1 288 . 31 PHE HZ H 7.099 0.1 1 289 . 31 PHE N N 116.748 0.068 1 290 . 32 ARG C C 178.645 0.05 1 291 . 32 ARG CA C 60.005 0.084 1 292 . 32 ARG CB C 30.353 0.009 1 293 . 32 ARG CD C 43.614 0.015 1 294 . 32 ARG CG C 28.124 0.034 1 295 . 32 ARG H H 8.526 0.007 1 296 . 32 ARG HA H 4.122 0.021 1 297 . 32 ARG HB2 H 2.056 0.007 2 298 . 32 ARG HB3 H 2 0.009 2 299 . 32 ARG HD2 H 3.301 0.004 2 300 . 32 ARG HG2 H 1.777 0.006 2 301 . 32 ARG N N 121.081 0.144 1 302 . 33 TYR C C 176.065 0.05 1 303 . 33 TYR CA C 61.243 0.025 1 304 . 33 TYR CB C 37.46 0.233 1 305 . 33 TYR CD1 C 132.958 0.05 1 306 . 33 TYR CE1 C 119.571 0.05 1 307 . 33 TYR H H 7.782 0.003 1 308 . 33 TYR HA H 4.172 0.01 1 309 . 33 TYR HB2 H 3.378 0.006 2 310 . 33 TYR HB3 H 3.076 0.007 2 311 . 33 TYR HD1 H 6.711 0.009 1 312 . 33 TYR HE1 H 6.725 0.02 1 313 . 33 TYR HH H 8.932 0.003 1 314 . 33 TYR N N 123.84 0.083 1 315 . 34 PHE C C 177.917 0.05 1 316 . 34 PHE CA C 61.176 0.04 1 317 . 34 PHE CB C 38.443 0.086 1 318 . 34 PHE CD1 C 127.677 0.05 1 319 . 34 PHE CE1 C 131.402 0.05 1 320 . 34 PHE H H 8.449 0.012 1 321 . 34 PHE HA H 4.153 0.005 1 322 . 34 PHE HB2 H 3.397 0.017 2 323 . 34 PHE HB3 H 2.885 0.013 2 324 . 34 PHE HD1 H 6.859 0.011 1 325 . 34 PHE HE1 H 7.225 0.014 1 326 . 34 PHE N N 120.695 0.14 1 327 . 35 GLN C C 177.62 0.05 1 328 . 35 GLN CA C 59.122 0.082 1 329 . 35 GLN CB C 28.35 0.124 1 330 . 35 GLN CG C 32.658 0.006 1 331 . 35 GLN H H 8.817 0.007 1 332 . 35 GLN HA H 3.363 0.005 1 333 . 35 GLN HB2 H 2.28 0.02 2 334 . 35 GLN HB3 H 2.159 0.003 2 335 . 35 GLN HG2 H 2.366 0.009 2 336 . 35 GLN N N 121.967 0.116 1 337 . 36 ARG C C 179.591 0.05 1 338 . 36 ARG CA C 59.89 0.086 1 339 . 36 ARG CB C 30.218 0.028 1 340 . 36 ARG CD C 43.306 0.019 1 341 . 36 ARG CG C 27.313 0.014 1 342 . 36 ARG CZ C 159.489 0.05 1 343 . 36 ARG H H 8.284 0.006 1 344 . 36 ARG HA H 3.798 0.011 1 345 . 36 ARG HB2 H 1.757 0.013 2 346 . 36 ARG HB3 H 1.72 0.013 2 347 . 36 ARG HD2 H 3.285 0.005 2 348 . 36 ARG HD3 H 3.098 0.007 2 349 . 36 ARG HE H 7.542 0.01 1 350 . 36 ARG HG2 H 1.403 0.008 2 351 . 36 ARG HG3 H 1.337 0.004 2 352 . 36 ARG N N 122.518 0.075 1 353 . 36 ARG NE N 82.778 0.1 1 354 . 37 MET C C 177.432 0.05 1 355 . 37 MET CA C 55.95 0.041 1 356 . 37 MET CB C 29.531 0.215 1 357 . 37 MET CE C 17.319 0.022 1 358 . 37 MET H H 8.378 0.003 1 359 . 37 MET HA H 3.911 0.011 1 360 . 37 MET HB2 H 0.664 0.005 2 361 . 37 MET HB3 H 0.722 0.013 2 362 . 37 MET HE H 1.872 0.005 1 363 . 37 MET N N 117.63 0.061 1 364 . 38 THR C C 176.91 0.05 1 365 . 38 THR CA C 62.746 0.032 1 366 . 38 THR CB C 69.692 0.077 1 367 . 38 THR CG2 C 21.559 0.012 1 368 . 38 THR H H 6.54 0.007 1 369 . 38 THR HA H 1.961 0.006 1 370 . 38 THR HB H 2.97 0.01 1 371 . 38 THR HG2 H -0.159 0.008 1 372 . 38 THR N N 101.328 0.125 1 373 . 39 THR C C 175.768 0.05 1 374 . 39 THR CA C 64.934 0.217 1 375 . 39 THR CB C 68.775 0.042 1 376 . 39 THR H H 7.315 0.006 1 377 . 39 THR HA H 3.91 0.008 1 378 . 39 THR HB H 3.841 0.008 1 379 . 39 THR HG1 H 5.205 0.002 1 380 . 39 THR HG2 H 1.146 0.005 1 381 . 39 THR N N 116.089 0.092 1 382 . 40 THR C C 174.042 0.05 1 383 . 40 THR CA C 65.573 0.054 1 384 . 40 THR CB C 68.488 0.051 1 385 . 40 THR CG2 C 20.662 0.01 1 386 . 40 THR H H 7.093 0.005 1 387 . 40 THR HA H 3.908 0.006 1 388 . 40 THR HB H 4.155 0.008 1 389 . 40 THR HG2 H 1.14 0.007 1 390 . 40 THR N N 117.561 0.083 1 391 . 41 SER C C 175.022 0.05 1 392 . 41 SER CA C 56.637 0.054 1 393 . 41 SER CB C 64.759 0.081 1 394 . 41 SER H H 8.791 0.01 1 395 . 41 SER HA H 4.915 0.019 1 396 . 41 SER HB2 H 3.941 0.01 2 397 . 41 SER HB3 H 3.703 0.011 2 398 . 41 SER N N 126.938 0.117 1 399 . 42 SER C C 173.818 0.05 1 400 . 42 SER CA C 59.268 0.046 1 401 . 42 SER CB C 64.459 0.004 1 402 . 42 SER H H 9.672 0.009 1 403 . 42 SER HA H 4.471 0.003 1 404 . 42 SER HB2 H 4.024 0.012 2 405 . 42 SER HB3 H 3.88 0.01 2 406 . 42 SER N N 121.743 0.095 1 407 . 43 VAL C C 175.292 0.05 1 408 . 43 VAL CA C 61.206 0.148 1 409 . 43 VAL CB C 34.837 0.031 1 410 . 43 VAL CG1 C 21.241 0.05 2 411 . 43 VAL CG2 C 20.584 0.074 2 412 . 43 VAL H H 7.743 0.008 1 413 . 43 VAL HA H 4.221 0.006 1 414 . 43 VAL HB H 1.651 0.011 1 415 . 43 VAL HG1 H 0.886 0.007 2 416 . 43 VAL HG2 H 0.85 0.003 2 417 . 43 VAL N N 122.046 0.116 1 418 . 44 GLU C C 177.252 0.05 1 419 . 44 GLU CA C 58.052 0.068 1 420 . 44 GLU CB C 29.535 0.065 1 421 . 44 GLU CG C 36.063 0.05 1 422 . 44 GLU H H 8.792 0.005 1 423 . 44 GLU HA H 4.085 0.004 1 424 . 44 GLU HB2 H 1.99 0.015 2 425 . 44 GLU HB3 H 1.948 0.012 2 426 . 44 GLU HG2 H 2.269 0.008 2 427 . 44 GLU N N 129.05 0.046 1 428 . 45 GLY C C 174.199 0.05 1 429 . 45 GLY CA C 45.266 0.068 1 430 . 45 GLY H H 8.96 0.004 1 431 . 45 GLY HA2 H 4.237 0.008 2 432 . 45 GLY HA3 H 3.711 0.008 2 433 . 45 GLY N N 112.977 0.078 1 434 . 46 LYS C C 175.202 0.05 1 435 . 46 LYS CA C 55.388 0.036 1 436 . 46 LYS CB C 36.576 0.064 1 437 . 46 LYS CG C 26.393 0.021 1 438 . 46 LYS H H 7.557 0.005 1 439 . 46 LYS HA H 4.72 0.007 1 440 . 46 LYS HB2 H 1.662 0.028 2 441 . 46 LYS HB3 H 1.591 0.007 2 442 . 46 LYS HD2 H 2.817 0.01 2 443 . 46 LYS HE2 H 2.803 0.001 2 444 . 46 LYS HG2 H 1.253 0.005 2 445 . 46 LYS HG3 H 1.101 0.008 2 446 . 46 LYS N N 118.166 0.12 1 447 . 47 GLN C C 174.555 0.05 1 448 . 47 GLN CA C 54.038 0.034 1 449 . 47 GLN CB C 34.328 0.104 1 450 . 47 GLN CD C 179.744 0.004 1 451 . 47 GLN CG C 34.418 0.05 1 452 . 47 GLN H H 8.422 0.009 1 453 . 47 GLN HA H 4.848 0.01 1 454 . 47 GLN HB3 H 1.854 0.01 2 455 . 47 GLN HE21 H 7.065 0.001 2 456 . 47 GLN HE22 H 6.521 0.004 2 457 . 47 GLN HG2 H 2.321 0.003 2 458 . 47 GLN N N 117.931 0.126 1 459 . 47 GLN NE2 N 108.237 0.094 1 460 . 48 ASN C C 174.24 0.05 1 461 . 48 ASN CA C 51.603 0.097 1 462 . 48 ASN CB C 39.095 0.039 1 463 . 48 ASN H H 9.988 0.006 1 464 . 48 ASN HA H 5.525 0.015 1 465 . 48 ASN HB2 H 3.214 0.021 2 466 . 48 ASN HB3 H 2.846 0.01 2 467 . 48 ASN HD21 H 6.766 0.011 2 468 . 48 ASN HD22 H 6.324 0.004 2 469 . 48 ASN N N 120.58 0.127 1 470 . 48 ASN ND2 N 108.017 0.05 1 471 . 49 LEU C C 175.481 0.05 1 472 . 49 LEU CA C 53.466 0.079 1 473 . 49 LEU CB C 47.227 0.034 1 474 . 49 LEU CD1 C 25.545 0.018 1 475 . 49 LEU CG C 28.322 0.05 1 476 . 49 LEU H H 8.999 0.004 1 477 . 49 LEU HA H 5.287 0.017 1 478 . 49 LEU HB2 H 1.854 0.004 2 479 . 49 LEU HB3 H 1.386 0.006 2 480 . 49 LEU HD1 H 0.797 0.003 1 481 . 49 LEU HD2 H 0.736 0.006 1 482 . 49 LEU HG H 1.357 0.008 1 483 . 49 LEU N N 123.572 0.108 1 484 . 50 VAL C C 173.071 0.05 1 485 . 50 VAL CA C 58.409 0.063 1 486 . 50 VAL CB C 33.727 0.05 1 487 . 50 VAL CG1 C 23.271 0.059 2 488 . 50 VAL CG2 C 20.666 0.05 2 489 . 50 VAL H H 9.535 0.007 1 490 . 50 VAL HA H 5.683 0.01 1 491 . 50 VAL HB H 2.083 0.006 1 492 . 50 VAL HG1 H 0.831 0.009 2 493 . 50 VAL HG2 H 1.042 0.008 2 494 . 50 VAL N N 119.818 0.077 1 495 . 51 ILE C C 174.744 0.05 1 496 . 51 ILE CA C 60.392 0.07 1 497 . 51 ILE CB C 40.579 0.068 1 498 . 51 ILE CD1 C 14.451 0.221 1 499 . 51 ILE CG2 C 16.666 0.027 1 500 . 51 ILE H H 9.133 0.004 1 501 . 51 ILE HA H 4.926 0.01 1 502 . 51 ILE HB H 1.606 0.009 1 503 . 51 ILE HD1 H 0.555 0.004 1 504 . 51 ILE HG2 H 0.569 0.007 1 505 . 51 ILE N N 124.137 0.12 1 506 . 52 MET C C 174.492 0.05 1 507 . 52 MET CA C 52.375 0.084 1 508 . 52 MET CB C 39.857 0.013 1 509 . 52 MET CE C 17.961 0.023 1 510 . 52 MET H H 8.737 0.007 1 511 . 52 MET HA H 5.644 0.008 1 512 . 52 MET HB2 H 2.066 0.012 2 513 . 52 MET HB3 H 1.908 0.005 2 514 . 52 MET HE H 2.009 0.003 1 515 . 52 MET N N 124.022 0.114 1 516 . 53 GLY C C 173.422 0.05 1 517 . 53 GLY CA C 44.093 0.05 1 518 . 53 GLY H H 9.166 0.006 1 519 . 53 GLY HA2 H 4.165 0.008 2 520 . 53 GLY HA3 H 4.048 0.013 2 521 . 53 GLY N N 106.615 0.128 1 522 . 54 LYS C C 177.522 0.05 1 523 . 54 LYS CA C 60.397 0.045 1 524 . 54 LYS CB C 33.709 0.013 1 525 . 54 LYS H H 7.65 0.003 1 526 . 54 LYS HA H 3.827 0.004 1 527 . 54 LYS HB2 H 2.24 0.003 2 528 . 54 LYS HB3 H 2.04 0.005 2 529 . 54 LYS N N 119.138 0.14 1 530 . 55 LYS C C 180.282 0.05 1 531 . 55 LYS CA C 59.739 0.015 1 532 . 55 LYS CB C 30.494 0.027 1 533 . 55 LYS CE C 37.634 0.019 1 534 . 55 LYS H H 7.722 0.012 1 535 . 55 LYS HA H 4.37 0.008 1 536 . 55 LYS HB2 H 2.267 0.01 2 537 . 55 LYS HB3 H 2.058 0.006 2 538 . 55 LYS N N 114.393 0.123 1 539 . 56 THR C C 175.858 0.05 1 540 . 56 THR CA C 69.176 0.033 1 541 . 56 THR CB C 67.712 0.097 1 542 . 56 THR H H 8.636 0.006 1 543 . 56 THR HA H 3.611 0.008 1 544 . 56 THR HB H 3.99 0.008 1 545 . 56 THR HG1 H 6.039 0.004 1 546 . 56 THR HG2 H 0.982 0.006 1 547 . 56 THR N N 121.685 0.084 1 548 . 57 TRP C C 175.885 0.05 1 549 . 57 TRP CA C 61.087 0.059 1 550 . 57 TRP CB C 28.719 0.05 1 551 . 57 TRP CD1 C 126.157 0.05 1 552 . 57 TRP CE3 C 122.501 0.05 1 553 . 57 TRP CH2 C 121.8 0.05 1 554 . 57 TRP CZ2 C 114.003 0.05 1 555 . 57 TRP CZ3 C 120.415 0.05 1 556 . 57 TRP H H 7.703 0.004 1 557 . 57 TRP HA H 4.178 0.009 1 558 . 57 TRP HD1 H 4.694 0.007 1 559 . 57 TRP HE1 H 9.728 0.011 1 560 . 57 TRP HE3 H 7.935 0.004 1 561 . 57 TRP HH2 H 6.311 0.009 1 562 . 57 TRP HZ2 H 7.387 0.009 1 563 . 57 TRP HZ3 H 7.322 0.007 1 564 . 57 TRP N N 121.333 0.067 1 565 . 57 TRP NE1 N 129.57 0.135 1 566 . 58 PHE C C 176.425 0.05 1 567 . 58 PHE CA C 61.153 0.059 1 568 . 58 PHE CB C 38.818 0.05 1 569 . 58 PHE CD1 C 132.648 0.05 1 570 . 58 PHE CE1 C 131.104 0.05 1 571 . 58 PHE CZ C 129.959 0.05 1 572 . 58 PHE H H 7.424 0.006 1 573 . 58 PHE HA H 3.949 0.01 1 574 . 58 PHE HB2 H 3.378 0.004 2 575 . 58 PHE HB3 H 2.868 0.006 2 576 . 58 PHE HD1 H 7.574 0.006 1 577 . 58 PHE HE1 H 7.431 0.005 1 578 . 58 PHE HZ H 7.547 0.005 1 579 . 58 PHE N N 109.719 0.109 1 580 . 59 SER C C 174.447 0.05 1 581 . 59 SER CA C 59.974 0.037 1 582 . 59 SER CB C 63.758 0.007 1 583 . 59 SER H H 7.882 0.005 1 584 . 59 SER HA H 4.367 0.002 1 585 . 59 SER HB2 H 4.088 0.01 2 586 . 59 SER HB3 H 3.939 0.005 2 587 . 59 SER N N 116.96 0.079 1 588 . 60 ILE CA C 59.426 0.097 1 589 . 60 ILE CB C 38.481 0.016 1 590 . 60 ILE CD1 C 12.817 0.05 1 591 . 60 ILE CG1 C 27.364 0.082 1 592 . 60 ILE CG2 C 16.815 0.025 1 593 . 60 ILE H H 7.216 0.004 1 594 . 60 ILE HA H 3.731 0.007 1 595 . 60 ILE HB H 1.283 0.01 1 596 . 60 ILE HD1 H 0.331 0.021 1 597 . 60 ILE HG12 H 1.554 0.006 2 598 . 60 ILE HG13 H 0.247 0.001 2 599 . 60 ILE HG2 H 0.519 0.004 1 600 . 60 ILE N N 126.764 0.137 1 601 . 61 PRO C C 177.692 0.05 1 602 . 61 PRO CA C 63.258 0.016 1 603 . 61 PRO CB C 32.127 0.044 1 604 . 61 PRO CD C 50.643 0.043 1 605 . 61 PRO HA H 4.167 0.004 1 606 . 61 PRO HB2 H 2.316 0.01 2 607 . 61 PRO HD2 H 3.978 0.002 2 608 . 61 PRO HD3 H 3.52 0.007 2 609 . 61 PRO HG2 H 2.045 0.01 2 610 . 62 GLU C C 178.169 0.05 1 611 . 62 GLU CA C 60.656 0.045 1 612 . 62 GLU CB C 29.749 0.048 1 613 . 62 GLU CG C 36.328 0.008 1 614 . 62 GLU H H 8.659 0.003 1 615 . 62 GLU HA H 3.432 0.004 1 616 . 62 GLU HB2 H 2.019 0.011 2 617 . 62 GLU HB3 H 1.951 0.004 2 618 . 62 GLU HG2 H 2.283 0.017 2 619 . 62 GLU HG3 H 2.222 0.008 2 620 . 62 GLU N N 124.762 0.085 1 621 . 63 LYS C C 176.623 0.05 1 622 . 63 LYS CA C 57.853 0.044 1 623 . 63 LYS CB C 31.619 0.015 1 624 . 63 LYS H H 8.379 0.005 1 625 . 63 LYS HB2 H 1.778 0.01 2 626 . 63 LYS N N 115.177 0.015 1 627 . 64 ASN C C 171.876 0.05 1 628 . 64 ASN CA C 52.17 0.023 1 629 . 64 ASN CB C 40.028 0.039 1 630 . 64 ASN CG C 177.225 0.004 1 631 . 64 ASN H H 8.273 0.005 1 632 . 64 ASN HA H 4.815 0.007 1 633 . 64 ASN HB2 H 2.99 0.005 2 634 . 64 ASN HB3 H 2.315 0.003 2 635 . 64 ASN HD21 H 6.965 0.006 2 636 . 64 ASN HD22 H 7.326 0.011 2 637 . 64 ASN N N 117.359 0.074 1 638 . 64 ASN ND2 N 110.087 0.037 1 639 . 65 ARG CA C 53.239 0.043 1 640 . 65 ARG CB C 32.239 0.042 1 641 . 65 ARG CD C 42.865 0.016 1 642 . 65 ARG H H 7.133 0.005 1 643 . 65 ARG HA H 4.049 0.009 1 644 . 65 ARG HB2 H 1.246 0.002 2 645 . 65 ARG HB3 H 0.911 0.007 2 646 . 65 ARG HD2 H 0.897 0.01 2 647 . 65 ARG HD3 H 2.209 0.013 2 648 . 65 ARG HE H 6.374 0.011 1 649 . 65 ARG N N 116.829 0.08 1 650 . 65 ARG NE N 85.665 0.1 1 651 . 66 PRO C C 175.283 0.05 1 652 . 66 PRO CA C 62.33 0.129 1 653 . 66 PRO CB C 33.761 0.002 1 654 . 66 PRO CD C 50.189 0.012 1 655 . 66 PRO HA H 4.245 0.008 1 656 . 66 PRO HB2 H 1.957 0.01 2 657 . 66 PRO HB3 H 1.724 0.01 2 658 . 66 PRO HD2 H 3.833 0.005 2 659 . 66 PRO HD3 H 3.24 0.003 2 660 . 67 LEU C C 179.517 0.05 1 661 . 67 LEU CA C 55.679 0.07 1 662 . 67 LEU CB C 39.474 0.084 1 663 . 67 LEU H H 9.313 0.005 1 664 . 67 LEU HA H 4.339 0.005 1 665 . 67 LEU HB2 H 1.101 0.01 2 666 . 67 LEU HB3 H 1.732 0.01 2 667 . 67 LEU HD1 H 0.991 0.007 2 668 . 67 LEU HD2 H 0.92 0.002 2 669 . 67 LEU HG H 1.824 0.005 1 670 . 67 LEU N N 119.443 0.075 1 671 . 68 LYS C C 179.212 0.05 1 672 . 68 LYS CA C 57.894 0.044 1 673 . 68 LYS CB C 33.073 0.158 1 674 . 68 LYS H H 8.582 0.004 1 675 . 68 LYS HA H 4.116 0.002 1 676 . 68 LYS HB2 H 1.845 0.001 2 677 . 68 LYS N N 127.436 0.079 1 678 . 69 GLY C C 172.568 0.05 1 679 . 69 GLY CA C 46.008 0.059 1 680 . 69 GLY H H 9.206 0.009 1 681 . 69 GLY HA2 H 4.063 0.017 2 682 . 69 GLY HA3 H 3.8 0.007 2 683 . 69 GLY N N 112.245 0.048 1 684 . 70 ARG C C 174.869 0.05 1 685 . 70 ARG CA C 54.141 0.049 1 686 . 70 ARG CB C 35.35 0.038 1 687 . 70 ARG H H 7.447 0.002 1 688 . 70 ARG HA H 4.706 0.01 1 689 . 70 ARG HB2 H 1.877 0.01 2 690 . 70 ARG HE H 5.901 0.003 1 691 . 70 ARG N N 117.842 0.115 1 692 . 70 ARG NE N 85.572 0.1 1 693 . 71 ILE CA C 61.318 0.124 1 694 . 71 ILE CB C 38.523 0.08 1 695 . 71 ILE CD1 C 13.778 0.034 1 696 . 71 ILE CG2 C 19.002 0.019 1 697 . 71 ILE H H 9.019 0.008 1 698 . 71 ILE HA H 4.138 0.01 1 699 . 71 ILE HB H 1.684 0.003 1 700 . 71 ILE HD1 H 0.681 0.004 1 701 . 71 ILE HG12 H 1.527 0.006 2 702 . 71 ILE HG13 H 0.855 0.004 2 703 . 71 ILE HG2 H 1.03 0.014 1 704 . 71 ILE N N 124.694 0.09 1 705 . 72 ASN C C 172.712 0.05 1 706 . 72 ASN CA C 53.48 0.031 1 707 . 72 ASN CB C 41.248 0.062 1 708 . 72 ASN CG C 176.173 0.005 1 709 . 72 ASN H H 12.919 0.009 1 710 . 72 ASN HA H 5.242 0.009 1 711 . 72 ASN HB2 H 3.194 0.006 2 712 . 72 ASN HB3 H 2.391 0.004 2 713 . 72 ASN HD21 H 7.573 0.003 2 714 . 72 ASN HD22 H 6.994 0.006 2 715 . 72 ASN N N 131.529 0.1 1 716 . 72 ASN ND2 N 109.078 0.07 1 717 . 73 LEU C C 173.422 0.05 1 718 . 73 LEU CA C 54.719 0.089 1 719 . 73 LEU CB C 45.878 0.021 1 720 . 73 LEU CD1 C 28.305 0.011 2 721 . 73 LEU CG C 28.531 0.009 1 722 . 73 LEU H H 9.334 0.004 1 723 . 73 LEU HA H 5.08 0.01 1 724 . 73 LEU HB2 H 1.347 0.011 2 725 . 73 LEU HB3 H 1.754 0.014 2 726 . 73 LEU HD1 H 0.744 0.005 2 727 . 73 LEU HD2 H 0.625 0.005 2 728 . 73 LEU HG H 1.353 0.005 1 729 . 73 LEU N N 129.736 0.076 1 730 . 74 VAL C C 173.746 0.05 1 731 . 74 VAL CA C 60.005 0.063 1 732 . 74 VAL CB C 34.845 0.023 1 733 . 74 VAL CG1 C 20.413 0.007 2 734 . 74 VAL CG2 C 22.007 0.028 2 735 . 74 VAL H H 8.151 0.004 1 736 . 74 VAL HA H 4.756 0.006 1 737 . 74 VAL HB H 1.2 0.015 1 738 . 74 VAL HG1 H 0.477 0.015 2 739 . 74 VAL HG2 H 0.071 0.01 2 740 . 74 VAL N N 126.337 0.092 1 741 . 75 LEU C C 175.894 0.05 1 742 . 75 LEU CA C 52.085 0.087 1 743 . 75 LEU CB C 42.109 0.01 1 744 . 75 LEU CD1 C 24.072 0.022 2 745 . 75 LEU CD2 C 26.61 0.028 2 746 . 75 LEU CG C 25.58 0.007 1 747 . 75 LEU H H 8.311 0.005 1 748 . 75 LEU HA H 4.94 0.01 1 749 . 75 LEU HB2 H 0.481 0.009 2 750 . 75 LEU HB3 H -0.429 0.008 2 751 . 75 LEU HD1 H 0.093 0.005 2 752 . 75 LEU HD2 H 0.034 0.008 2 753 . 75 LEU HG H 0.9 0.005 1 754 . 75 LEU N N 126.528 0.171 1 755 . 76 SER C C 175.049 0.05 1 756 . 76 SER CA C 59.145 0.036 1 757 . 76 SER CB C 65.428 0.079 1 758 . 76 SER H H 7.983 0.002 1 759 . 76 SER HA H 5.136 0.017 1 760 . 76 SER HB2 H 3.29 0.01 2 761 . 76 SER HB3 H 4.285 0.008 2 762 . 76 SER HG H 9.362 0.006 1 763 . 76 SER N N 113.7 0.04 1 764 . 77 ARG C C 177.045 0.05 1 765 . 77 ARG CA C 57.309 0.019 1 766 . 77 ARG CB C 30.264 0.05 1 767 . 77 ARG CD C 43.182 0.026 1 768 . 77 ARG CZ C 158.925 0.05 1 769 . 77 ARG H H 11.047 0.008 1 770 . 77 ARG HA H 4.556 0.016 1 771 . 77 ARG HB2 H 1.969 0.019 2 772 . 77 ARG HB3 H 1.718 0.008 2 773 . 77 ARG HD2 H 3.201 0.071 2 774 . 77 ARG HD3 H 3.135 0.006 2 775 . 77 ARG HE H 7.425 0.01 1 776 . 77 ARG HG2 H 1.85 0.007 2 777 . 77 ARG N N 128.768 0.17 1 778 . 77 ARG NE N 85.729 0.1 1 779 . 78 GLU C C 178.205 0.05 1 780 . 78 GLU CA C 57.321 0.072 1 781 . 78 GLU CB C 32.418 0.055 1 782 . 78 GLU CG C 36.2 0.05 1 783 . 78 GLU H H 8.335 0.007 1 784 . 78 GLU HA H 4.349 0.005 1 785 . 78 GLU HB2 H 2.05 0.008 2 786 . 78 GLU HB3 H 1.982 0.007 2 787 . 78 GLU HG2 H 2.383 0.01 2 788 . 78 GLU HG3 H 2.231 0.003 2 789 . 78 GLU N N 119.442 0.118 1 790 . 79 LEU C C 177.045 0.05 1 791 . 79 LEU CA C 55.535 0.098 1 792 . 79 LEU CB C 42.53 0.022 1 793 . 79 LEU CD1 C 22.372 0.009 2 794 . 79 LEU CD2 C 25.519 0.001 2 795 . 79 LEU CG C 27.22 0.017 1 796 . 79 LEU H H 8.409 0.003 1 797 . 79 LEU HA H 4.188 0.008 1 798 . 79 LEU HB2 H 1.593 0.008 2 799 . 79 LEU HB3 H 1.535 0.005 2 800 . 79 LEU HD1 H 1.045 0.007 2 801 . 79 LEU HD2 H 0.892 0.004 2 802 . 79 LEU HG H 2.014 0.012 1 803 . 79 LEU N N 119.8 0.078 1 804 . 80 LYS C C 176.02 0.05 1 805 . 80 LYS CA C 56.373 0.047 1 806 . 80 LYS CB C 33.554 0.025 1 807 . 80 LYS H H 8.793 0.003 1 808 . 80 LYS HB2 H 1.953 0.01 1 809 . 80 LYS N N 118.236 0.1 1 810 . 81 GLU CA C 52.963 0.018 1 811 . 81 GLU CB C 30.398 0.05 1 812 . 81 GLU H H 7.484 0.003 1 813 . 81 GLU HA H 4.696 0.005 1 814 . 81 GLU HB2 H 2.061 0.033 2 815 . 81 GLU HB3 H 1.799 0.012 2 816 . 81 GLU N N 116.601 0.122 1 817 . 82 PRO CA C 61.222 0.05 1 818 . 82 PRO CD C 50.028 0.053 1 819 . 82 PRO HA H 4.105 0.011 1 820 . 82 PRO HD2 H 3.808 0.01 2 821 . 82 PRO HD3 H 3.593 0.009 2 822 . 82 PRO HG2 H 1.994 0.005 2 823 . 82 PRO HG3 H 1.789 0.001 2 824 . 83 PRO C C 175.481 0.05 1 825 . 83 PRO CA C 62.072 0.055 1 826 . 83 PRO CB C 32.121 0.034 1 827 . 83 PRO CD C 49.028 0.003 1 828 . 83 PRO HA H 4.422 0.003 1 829 . 83 PRO HB2 H 2.27 0.007 2 830 . 83 PRO HB3 H 1.738 0.006 2 831 . 83 PRO HD2 H 3.297 0.006 2 832 . 83 PRO HD3 H 2.65 0.005 2 833 . 83 PRO HG2 H 2.075 0.01 2 834 . 83 PRO HG3 H 2.017 0.01 2 835 . 84 GLN C C 176.784 0.05 1 836 . 84 GLN CA C 58.439 0.027 1 837 . 84 GLN CB C 28.555 0.045 1 838 . 84 GLN CD C 180.134 0.015 1 839 . 84 GLN CG C 33.368 0.004 1 840 . 84 GLN H H 8.553 0.004 1 841 . 84 GLN HA H 3.909 0.006 1 842 . 84 GLN HB2 H 2.151 0.004 2 843 . 84 GLN HB3 H 2.028 0.006 2 844 . 84 GLN HE21 H 7.678 0.002 2 845 . 84 GLN HE22 H 6.942 0.003 2 846 . 84 GLN HG2 H 2.396 0.008 2 847 . 84 GLN HG3 H 2.392 0.01 2 848 . 84 GLN N N 121.63 0.139 1 849 . 84 GLN NE2 N 112.942 0.1 1 850 . 85 GLY C C 173.53 0.05 1 851 . 85 GLY CA C 44.847 0.052 1 852 . 85 GLY H H 8.914 0.001 1 853 . 85 GLY HA2 H 3.459 0.007 2 854 . 85 GLY HA3 H 4.462 0.007 2 855 . 85 GLY N N 117.023 0.047 1 856 . 86 ALA C C 176.434 0.05 1 857 . 86 ALA CA C 51.722 0.068 1 858 . 86 ALA CB C 17.291 0.066 1 859 . 86 ALA H H 8.029 0.006 1 860 . 86 ALA HA H 3.638 0.005 1 861 . 86 ALA HB H 0.223 0.005 1 862 . 86 ALA N N 123.174 0.074 1 863 . 87 HIS C C 175.481 0.05 1 864 . 87 HIS CA C 60.629 0.053 1 865 . 87 HIS CB C 32.849 0.032 1 866 . 87 HIS CD2 C 116.749 0.05 1 867 . 87 HIS CE1 C 137.671 0.05 1 868 . 87 HIS H H 7.697 0.005 1 869 . 87 HIS HA H 4.073 0.005 1 870 . 87 HIS HB2 H 2.845 0.008 2 871 . 87 HIS HB3 H 3.2 0.006 2 872 . 87 HIS HD2 H 7.044 0.019 1 873 . 87 HIS HE1 H 8.042 0.012 1 874 . 87 HIS N N 118.257 0.049 1 875 . 87 HIS ND1 N 171.526 0.1 1 876 . 87 HIS NE2 N 247.152 0.013 1 877 . 88 PHE C C 172.208 0.05 1 878 . 88 PHE CA C 57.191 0.018 1 879 . 88 PHE CB C 46.557 0.062 1 880 . 88 PHE CD1 C 131.726 0.05 1 881 . 88 PHE CE1 C 131.542 0.05 1 882 . 88 PHE CZ C 130.866 0.05 1 883 . 88 PHE H H 7.723 0.005 1 884 . 88 PHE HA H 4.723 0.01 1 885 . 88 PHE HB2 H 3.039 0.005 2 886 . 88 PHE HB3 H 2.237 0.008 2 887 . 88 PHE HD1 H 7.07 0.003 1 888 . 88 PHE HE1 H 7.265 0.003 1 889 . 88 PHE HZ H 7.209 0.002 1 890 . 88 PHE N N 112.121 0.022 1 891 . 89 LEU C C 175.905 0.05 1 892 . 89 LEU CA C 53.074 0.12 1 893 . 89 LEU CB C 47.046 0.058 1 894 . 89 LEU CD1 C 25.206 0.008 2 895 . 89 LEU CD2 C 25.714 0.041 2 896 . 89 LEU H H 8.859 0.005 1 897 . 89 LEU HA H 5.553 0.012 1 898 . 89 LEU HB2 H 1.583 0.011 2 899 . 89 LEU HB3 H 0.82 0.008 2 900 . 89 LEU HD1 H 0.797 0.011 2 901 . 89 LEU HD2 H 0.403 0.007 2 902 . 89 LEU HG H 1.275 0.013 1 903 . 89 LEU N N 124.152 0.031 1 904 . 90 SER C C 172.208 0.05 1 905 . 90 SER CA C 57.828 0.036 1 906 . 90 SER CB C 67.488 0.08 1 907 . 90 SER H H 8.535 0.004 1 908 . 90 SER HA H 4.969 0.006 1 909 . 90 SER HB2 H 3.854 0.007 2 910 . 90 SER HB3 H 3.352 0.006 2 911 . 90 SER N N 119.841 0.111 1 912 . 91 ARG C C 174.851 0.05 1 913 . 91 ARG CA C 55.515 0.043 1 914 . 91 ARG CB C 30.853 0.032 1 915 . 91 ARG CD C 43.666 0.02 1 916 . 91 ARG CG C 27.157 0.021 1 917 . 91 ARG H H 8.966 0.005 1 918 . 91 ARG HA H 4.657 0.01 1 919 . 91 ARG HB2 H 2.062 0.008 2 920 . 91 ARG HB3 H 1.989 0.009 2 921 . 91 ARG HD2 H 3.335 0.004 2 922 . 91 ARG HD3 H 3.259 0.004 2 923 . 91 ARG HE H 7.382 0.004 1 924 . 91 ARG HG2 H 1.885 0.008 2 925 . 91 ARG HG3 H 1.787 0.006 2 926 . 91 ARG N N 119.677 0.145 1 927 . 91 ARG NE N 84.895 0.1 1 928 . 92 SER C C 174.114 0.05 1 929 . 92 SER CA C 56.958 0.036 1 930 . 92 SER CB C 65.967 0.112 1 931 . 92 SER H H 7.502 0.006 1 932 . 92 SER HA H 5.452 0.005 1 933 . 92 SER HB2 H 4.396 0.012 2 934 . 92 SER HB3 H 4.193 0.007 2 935 . 92 SER N N 109.233 0.032 1 936 . 93 LEU C C 177.692 0.05 1 937 . 93 LEU CA C 57.986 0.048 1 938 . 93 LEU CB C 40.839 0.031 1 939 . 93 LEU CD1 C 25.84 0.036 2 940 . 93 LEU CD2 C 27.218 0.022 2 941 . 93 LEU CG C 27.374 0.05 1 942 . 93 LEU H H 9.281 0.009 1 943 . 93 LEU HA H 4.011 0.007 1 944 . 93 LEU HB2 H 2.007 0.005 2 945 . 93 LEU HB3 H 1.276 0.006 2 946 . 93 LEU HD1 H 0.794 0.008 2 947 . 93 LEU HD2 H 0.732 0.007 2 948 . 93 LEU HG H 1.509 0.011 1 949 . 93 LEU N N 123.729 0.129 1 950 . 94 ASP C C 178.933 0.05 1 951 . 94 ASP CA C 57.961 0.121 1 952 . 94 ASP CB C 40.775 0.027 1 953 . 94 ASP H H 8.568 0.004 1 954 . 94 ASP HA H 4.364 0.01 1 955 . 94 ASP HB2 H 2.626 0.006 2 956 . 94 ASP N N 117.619 0.038 1 957 . 95 ASP C C 178.573 0.05 1 958 . 95 ASP CA C 57.407 0.035 1 959 . 95 ASP CB C 40.167 0.022 1 960 . 95 ASP H H 8.205 0.004 1 961 . 95 ASP HA H 4.284 0.006 1 962 . 95 ASP HB2 H 2.717 0.01 2 963 . 95 ASP HB3 H 2.744 0.014 2 964 . 95 ASP N N 119.812 0.053 1 965 . 96 ALA C C 178.367 0.05 1 966 . 96 ALA CA C 54.843 0.025 1 967 . 96 ALA CB C 19.543 0.015 1 968 . 96 ALA H H 7.814 0.004 1 969 . 96 ALA HA H 4.059 0.007 1 970 . 96 ALA HB H 1.392 0.005 1 971 . 96 ALA N N 124.985 0.094 1 972 . 97 LEU C C 181.316 0.05 1 973 . 97 LEU CA C 57.123 0.059 1 974 . 97 LEU CB C 40.13 0.046 1 975 . 97 LEU CD1 C 25.188 0.05 2 976 . 97 LEU CD2 C 25.154 0.007 2 977 . 97 LEU CG C 26.73 0.03 1 978 . 97 LEU H H 8.076 0.003 1 979 . 97 LEU HA H 3.939 0.009 1 980 . 97 LEU HB2 H 1.883 0.019 2 981 . 97 LEU HB3 H 1.443 0.012 2 982 . 97 LEU HD1 H 0.663 0.002 2 983 . 97 LEU HD2 H 0.623 0.003 2 984 . 97 LEU HG H 1.844 0.014 1 985 . 97 LEU N N 114.269 0.07 1 986 . 98 LYS C C 179.58 0.05 1 987 . 98 LYS CA C 59.049 0.021 1 988 . 98 LYS CB C 32.206 0.057 1 989 . 98 LYS H H 8.187 0.003 1 990 . 98 LYS HB2 H 1.889 0.01 2 991 . 98 LYS N N 122.222 0.035 1 992 . 99 LEU C C 179.284 0.05 1 993 . 99 LEU CA C 58.038 0.036 1 994 . 99 LEU CB C 41.709 0.039 1 995 . 99 LEU CD1 C 24.064 0.05 2 996 . 99 LEU CD2 C 24.512 0.023 2 997 . 99 LEU CG C 26.563 0.024 1 998 . 99 LEU H H 7.763 0.004 1 999 . 99 LEU HA H 3.966 0.01 1 1000 . 99 LEU HB2 H 1.608 0.006 2 1001 . 99 LEU HB3 H 1.615 0.003 2 1002 . 99 LEU HD1 H 0.664 0.011 2 1003 . 99 LEU HD2 H 0.418 0.007 2 1004 . 99 LEU HG H 1.382 0.002 1 1005 . 99 LEU N N 122.458 0.108 1 1006 . 100 THR C C 173.566 0.05 1 1007 . 100 THR CA C 64.449 0.055 1 1008 . 100 THR CB C 68.794 0.076 1 1009 . 100 THR CG2 C 22.125 0.031 1 1010 . 100 THR H H 7.17 0.018 1 1011 . 100 THR HA H 3.747 0.01 1 1012 . 100 THR HB H 4.18 0.014 1 1013 . 100 THR HG2 H 1.196 0.01 1 1014 . 100 THR N N 104.85 0.12 1 1015 . 101 GLU C C 177.665 0.05 1 1016 . 101 GLU CA C 55.51 0.012 1 1017 . 101 GLU CB C 30.6 0.061 1 1018 . 101 GLU H H 7.317 0.003 1 1019 . 101 GLU N N 116.876 0.08 1 1020 . 102 GLN CA C 54.389 0.092 1 1021 . 102 GLN CB C 27.289 0.018 1 1022 . 102 GLN H H 7.636 0.006 1 1023 . 102 GLN HA H 4.516 0.005 1 1024 . 102 GLN HB2 H 2.452 0.003 2 1025 . 102 GLN HB3 H 2.176 0.012 2 1026 . 102 GLN HE21 H 7.542 0.003 2 1027 . 102 GLN HE22 H 6.974 0.002 2 1028 . 102 GLN HG2 H 2.625 0.009 1 1029 . 102 GLN N N 121.672 0.06 1 1030 . 102 GLN NE2 N 113.082 0.001 1 1031 . 103 PRO C C 177.894 0.014 1 1032 . 103 PRO CA C 66.297 0.131 1 1033 . 103 PRO CB C 32.238 0.068 1 1034 . 103 PRO CD C 49.73 0.033 1 1035 . 103 PRO HA H 4.19 0.006 1 1036 . 103 PRO HB2 H 1.939 0.001 2 1037 . 103 PRO HB3 H 2.378 0.005 2 1038 . 103 PRO HD2 H 3.692 0.005 2 1039 . 103 PRO HD3 H 3.495 0.007 2 1040 . 103 PRO HG2 H 2.203 0.01 2 1041 . 103 PRO HG3 H 2.055 0.01 2 1042 . 104 GLU C C 177.351 0.05 1 1043 . 104 GLU CA C 59.708 0.148 1 1044 . 104 GLU CB C 29.082 0.055 1 1045 . 104 GLU H H 9.16 0.003 1 1046 . 104 GLU HA H 4.095 0.01 1 1047 . 104 GLU N N 115.976 0.097 1 1048 . 105 LEU C C 178.142 0.05 1 1049 . 105 LEU CA C 55.13 0.088 1 1050 . 105 LEU CB C 44.351 0.064 1 1051 . 105 LEU CD1 C 23.848 0.034 1 1052 . 105 LEU CD2 C 24.74 0.017 1 1053 . 105 LEU H H 7.559 0.005 1 1054 . 105 LEU HA H 4.55 0.013 1 1055 . 105 LEU HB2 H 1.612 0.003 2 1056 . 105 LEU HB3 H 1.409 0.006 2 1057 . 105 LEU HD1 H 0.654 0.005 1 1058 . 105 LEU HD2 H 0.365 0.006 1 1059 . 105 LEU HG H 1.247 0.01 1 1060 . 105 LEU N N 116.959 0.055 1 1061 . 106 ALA C C 179.356 0.05 1 1062 . 106 ALA CA C 55.65 0.106 1 1063 . 106 ALA CB C 18.606 0.104 1 1064 . 106 ALA H H 8.56 0.003 1 1065 . 106 ALA HA H 4.191 0.006 1 1066 . 106 ALA HB H 1.27 0.009 1 1067 . 106 ALA N N 123.804 0.05 1 1068 . 107 ASN C C 175.103 0.05 1 1069 . 107 ASN CA C 54.005 0.044 1 1070 . 107 ASN CB C 38.693 0.035 1 1071 . 107 ASN H H 8.42 0.004 1 1072 . 107 ASN HA H 4.672 0.006 1 1073 . 107 ASN HB2 H 2.905 0.005 2 1074 . 107 ASN HB3 H 2.818 0.008 2 1075 . 107 ASN HD21 H 7.636 0.003 2 1076 . 107 ASN HD22 H 7.02 0.003 2 1077 . 107 ASN N N 112.223 0.1 1 1078 . 107 ASN ND2 N 113.69 0.015 1 1079 . 108 LYS C C 175.795 0.05 1 1080 . 108 LYS CA C 56.91 0.03 1 1081 . 108 LYS CB C 35.361 0.025 1 1082 . 108 LYS H H 7.959 0.009 1 1083 . 108 LYS HA H 4.57 0.01 1 1084 . 108 LYS N N 117.831 0.088 1 1085 . 109 VAL C C 175.553 0.05 1 1086 . 109 VAL CA C 60.868 0.107 1 1087 . 109 VAL CB C 34.584 0.067 1 1088 . 109 VAL CG1 C 23.967 0.05 2 1089 . 109 VAL CG2 C 22.395 0.05 2 1090 . 109 VAL H H 7.537 0.017 1 1091 . 109 VAL HA H 5.15 0.012 1 1092 . 109 VAL HB H 1.974 0.005 1 1093 . 109 VAL HG1 H 0.936 0.006 2 1094 . 109 VAL HG2 H 0.852 0.007 2 1095 . 109 VAL N N 118.443 0.141 1 1096 . 110 ASP C C 174.294 0.05 1 1097 . 110 ASP CA C 53.996 0.074 1 1098 . 110 ASP CB C 41.231 0.012 1 1099 . 110 ASP H H 8.599 0.021 1 1100 . 110 ASP HA H 5.001 0.007 1 1101 . 110 ASP HB2 H 3.103 0.003 2 1102 . 110 ASP N N 126.058 0.099 1 1103 . 111 MET C C 174.474 0.05 1 1104 . 111 MET CA C 55.505 0.055 1 1105 . 111 MET CB C 36.186 0.028 1 1106 . 111 MET CE C 18.63 0.026 1 1107 . 111 MET H H 8.06 0.013 1 1108 . 111 MET HA H 4.308 0.01 1 1109 . 111 MET HB2 H 1.697 0.001 2 1110 . 111 MET HB3 H 1.429 0.003 2 1111 . 111 MET HE H 2.197 0.011 1 1112 . 111 MET N N 116.317 0.034 1 1113 . 112 VAL C C 175.202 0.05 1 1114 . 112 VAL CA C 61.52 0.136 1 1115 . 112 VAL CB C 32.914 0.041 1 1116 . 112 VAL CG1 C 21.98 0.05 2 1117 . 112 VAL CG2 C 22.526 0.05 2 1118 . 112 VAL H H 8.381 0.005 1 1119 . 112 VAL HA H 4.778 0.01 1 1120 . 112 VAL HB H 1.982 0.007 1 1121 . 112 VAL HG1 H 0.919 0.006 2 1122 . 112 VAL HG2 H 0.746 0.003 2 1123 . 112 VAL N N 120.306 0.117 1 1124 . 113 TRP C C 174.968 0.05 1 1125 . 113 TRP CA C 55.108 0.028 1 1126 . 113 TRP CB C 31.841 0.05 1 1127 . 113 TRP CD1 C 124.388 0.05 1 1128 . 113 TRP CH2 C 123.807 0.05 1 1129 . 113 TRP CZ2 C 116 0.05 1 1130 . 113 TRP H H 9.581 0.004 1 1131 . 113 TRP HA H 5.263 0.001 1 1132 . 113 TRP HB2 H 2.816 0.007 2 1133 . 113 TRP HB3 H 3.026 0.007 2 1134 . 113 TRP HD1 H 6.736 0.008 1 1135 . 113 TRP HE1 H 8.537 0.005 1 1136 . 113 TRP HE3 H 6.859 0.007 1 1137 . 113 TRP HH2 H 5.142 0.007 1 1138 . 113 TRP HZ2 H 6.915 0.006 1 1139 . 113 TRP HZ3 H 6.306 0.016 1 1140 . 113 TRP N N 127.708 0.124 1 1141 . 113 TRP NE1 N 128.801 0.1 1 1142 . 114 ILE C C 177.92 0.05 1 1143 . 114 ILE CA C 60.457 0.07 1 1144 . 114 ILE CB C 38.099 0.05 1 1145 . 114 ILE CD1 C 13.535 0.012 1 1146 . 114 ILE CG1 C 28.273 0.037 1 1147 . 114 ILE CG2 C 19.607 0.03 1 1148 . 114 ILE H H 9.757 0.006 1 1149 . 114 ILE HA H 4.813 0.01 1 1150 . 114 ILE HB H 2.513 0.009 1 1151 . 114 ILE HD1 H 0.801 0.004 1 1152 . 114 ILE HG2 H 0.948 0.006 1 1153 . 114 ILE N N 125.308 0.115 1 1154 . 115 VAL C C 172.91 0.05 1 1155 . 115 VAL CA C 60.385 0.045 1 1156 . 115 VAL CB C 32.211 0.017 1 1157 . 115 VAL CG1 C 22.309 0.03 2 1158 . 115 VAL CG2 C 20.2 0.04 2 1159 . 115 VAL H H 8.729 0.006 1 1160 . 115 VAL HA H 5.43 0.007 1 1161 . 115 VAL HB H 2.965 0.007 1 1162 . 115 VAL HG1 H 1.18 0.012 2 1163 . 115 VAL HG2 H 1.079 0.006 2 1164 . 115 VAL N N 117.458 0.11 1 1165 . 116 GLY C C 174.087 0.05 1 1166 . 116 GLY CA C 41.895 0.046 1 1167 . 116 GLY H H 6.272 0.003 1 1168 . 116 GLY HA2 H 4.862 0.018 2 1169 . 116 GLY HA3 H 2.728 0.005 2 1170 . 116 GLY N N 103.162 0.065 1 1171 . 117 GLY C C 173.862 0.05 1 1172 . 117 GLY CA C 46.525 0.044 1 1173 . 117 GLY H H 7.397 0.003 1 1174 . 117 GLY HA2 H 4.063 0.006 2 1175 . 117 GLY HA3 H 3.677 0.029 2 1176 . 117 GLY N N 110.729 0.034 1 1177 . 118 SER C C 176.919 0.05 1 1178 . 118 SER CA C 63.628 0.05 1 1179 . 118 SER CB C 63.454 0.05 1 1180 . 118 SER H H 7.837 0.007 1 1181 . 118 SER HA H 4.241 0.007 1 1182 . 118 SER HB2 H 3.988 0.001 2 1183 . 118 SER HB3 H 3.993 0.01 2 1184 . 118 SER N N 116.011 0.12 1 1185 . 119 SER C C 177.234 0.05 1 1186 . 119 SER CA C 62.274 0.059 1 1187 . 119 SER CB C 63.513 0.132 1 1188 . 119 SER H H 10.002 0.006 1 1189 . 119 SER HB2 H 4.126 0.01 2 1190 . 119 SER HB3 H 4.25 0.004 2 1191 . 119 SER N N 115.787 0.031 1 1192 . 120 VAL C C 178.385 0.05 1 1193 . 120 VAL CA C 65.878 0.154 1 1194 . 120 VAL CB C 31.455 0.029 1 1195 . 120 VAL CG1 C 22.743 0.05 2 1196 . 120 VAL CG2 C 23.075 0.012 2 1197 . 120 VAL H H 7.283 0.006 1 1198 . 120 VAL HA H 3.83 0.008 1 1199 . 120 VAL HB H 1.756 0.005 1 1200 . 120 VAL HG1 H 0.882 0.004 2 1201 . 120 VAL HG2 H 0.712 0.005 2 1202 . 120 VAL N N 125.7 0.092 1 1203 . 121 TYR C C 177.794 0.05 1 1204 . 121 TYR CA C 60.266 0.092 1 1205 . 121 TYR CB C 37.893 0.008 1 1206 . 121 TYR CD1 C 132.52 0.05 1 1207 . 121 TYR H H 8.279 0.005 1 1208 . 121 TYR HA H 4.376 0.005 1 1209 . 121 TYR HB2 H 3.099 0.007 2 1210 . 121 TYR HB3 H 2.985 0.005 2 1211 . 121 TYR HD1 H 7.063 0.004 1 1212 . 121 TYR N N 119.145 0.056 1 1213 . 122 LYS C C 178.403 0.05 1 1214 . 122 LYS CA C 60.09 0.045 1 1215 . 122 LYS CB C 32.581 0.084 1 1216 . 122 LYS H H 8.139 0.003 1 1217 . 122 LYS N N 116.965 0.083 1 1218 . 123 GLU C C 179.652 0.05 1 1219 . 123 GLU CA C 58.73 0.024 1 1220 . 123 GLU CB C 29.796 0.045 1 1221 . 123 GLU CG C 36.474 0.017 1 1222 . 123 GLU H H 7.236 0.004 1 1223 . 123 GLU HA H 4.244 0.004 1 1224 . 123 GLU HB2 H 2.214 0.007 2 1225 . 123 GLU HB3 H 2.133 0.004 2 1226 . 123 GLU HG2 H 2.453 0.002 2 1227 . 123 GLU HG3 H 2.367 0.003 2 1228 . 123 GLU N N 116.962 0.026 1 1229 . 124 ALA C C 178.888 0.05 1 1230 . 124 ALA CA C 55.528 0.079 1 1231 . 124 ALA CB C 18.896 0.095 1 1232 . 124 ALA H H 8.718 0.005 1 1233 . 124 ALA HA H 3.79 0.01 1 1234 . 124 ALA HB H 1.46 0.006 1 1235 . 124 ALA N N 121.91 0.083 1 1236 . 125 MET C C 177.288 0.05 1 1237 . 125 MET CA C 57.489 0.037 1 1238 . 125 MET CB C 32.861 0.02 1 1239 . 125 MET CE C 16.735 0.017 1 1240 . 125 MET H H 8.382 0.005 1 1241 . 125 MET HA H 4.221 0.01 1 1242 . 125 MET HE H 1.594 0.002 1 1243 . 125 MET N N 112.589 0.087 1 1244 . 126 ASN C C 174.519 0.05 1 1245 . 126 ASN CA C 52.65 0.047 1 1246 . 126 ASN CB C 39.643 0.022 1 1247 . 126 ASN H H 7.369 0.005 1 1248 . 126 ASN HA H 4.911 0.005 1 1249 . 126 ASN HB2 H 2.991 0.008 2 1250 . 126 ASN HB3 H 2.737 0.009 2 1251 . 126 ASN HD21 H 7.723 0.002 2 1252 . 126 ASN HD22 H 6.984 0.004 2 1253 . 126 ASN N N 116.123 0.074 1 1254 . 126 ASN ND2 N 113.551 0.042 1 1255 . 127 HIS CA C 54.935 0.098 1 1256 . 127 HIS CB C 29.553 0.199 1 1257 . 127 HIS CD2 C 120.52 0.05 1 1258 . 127 HIS H H 7.732 0.008 1 1259 . 127 HIS HA H 4.741 0.009 1 1260 . 127 HIS HB2 H 3.266 0.013 2 1261 . 127 HIS HB3 H 3.3 0.005 2 1262 . 127 HIS HD2 H 7.257 0.015 1 1263 . 127 HIS HE1 H 8.484 0.012 1 1264 . 127 HIS N N 123.915 0.141 1 1265 . 127 HIS ND1 N 177.711 0.011 1 1266 . 127 HIS NE2 N 190.067 0.1 1 1267 . 128 PRO C C 176.522 0.05 1 1268 . 128 PRO CA C 63.211 0.048 1 1269 . 128 PRO CB C 32.224 0.05 1 1270 . 128 PRO CD C 50.878 0.082 1 1271 . 128 PRO HA H 4.441 0.007 1 1272 . 128 PRO HB2 H 2.171 0.01 2 1273 . 128 PRO HD2 H 3.786 0.005 2 1274 . 128 PRO HD3 H 2.825 0.006 2 1275 . 128 PRO HG2 H 1.872 0.01 2 1276 . 128 PRO HG3 H 1.799 0.01 2 1277 . 129 GLY C C 173.548 0.05 1 1278 . 129 GLY CA C 44.064 0.045 1 1279 . 129 GLY HA3 H 3.862 0.007 1 1280 . 129 GLY H H 8.386 0.013 1 1281 . 129 GLY HA2 H 4.307 0.01 1 1282 . 129 GLY N N 110.092 0.032 1 1283 . 130 HIS C C 174.905 0.05 1 1284 . 130 HIS CA C 55.639 0.064 1 1285 . 130 HIS CB C 29.489 0.034 1 1286 . 130 HIS CD2 C 119.708 0.05 1 1287 . 130 HIS H H 8.652 0.005 1 1288 . 130 HIS HA H 5.013 0.011 1 1289 . 130 HIS HB2 H 3.29 0.01 2 1290 . 130 HIS HB3 H 3.189 0.01 2 1291 . 130 HIS HD2 H 7.447 0.01 1 1292 . 130 HIS HE1 H 8.484 0.012 1 1293 . 130 HIS N N 119.716 0.112 1 1294 . 130 HIS ND1 N 179.079 0.001 1 1295 . 130 HIS NE2 N 180.873 0.004 1 1296 . 131 LEU C C 174.968 0.05 1 1297 . 131 LEU CA C 55.35 0.036 1 1298 . 131 LEU CB C 47.243 0.051 1 1299 . 131 LEU CG C 28.066 0.007 1 1300 . 131 LEU H H 8.09 0.007 1 1301 . 131 LEU HA H 5.007 0.014 1 1302 . 131 LEU HB2 H 1.836 0.004 2 1303 . 131 LEU HB3 H 1.661 0.01 2 1304 . 131 LEU HD1 H 1.005 0.002 2 1305 . 131 LEU HD2 H 0.935 0.006 2 1306 . 131 LEU HG H 1.641 0.002 1 1307 . 131 LEU N N 129.447 0.156 1 1308 . 132 LYS C C 174.976 0.05 1 1309 . 132 LYS CA C 55.352 0.066 1 1310 . 132 LYS CB C 36.221 0.027 1 1311 . 132 LYS H H 7.841 0.005 1 1312 . 132 LYS N N 121.939 0.054 1 1313 . 133 LEU C C 174.049 0.05 1 1314 . 133 LEU CA C 52.959 0.108 1 1315 . 133 LEU CB C 44.681 0.008 1 1316 . 133 LEU CD1 C 24.513 0.05 2 1317 . 133 LEU CD2 C 25.023 0.05 2 1318 . 133 LEU CG C 27.207 0.05 1 1319 . 133 LEU H H 9.299 0.005 1 1320 . 133 LEU HA H 5.118 0.007 1 1321 . 133 LEU HD1 H 0.637 0.013 2 1322 . 133 LEU HD2 H 0.25 0.005 2 1323 . 133 LEU HG H 1.449 0.008 1 1324 . 133 LEU N N 122.137 0.125 1 1325 . 134 PHE C C 175.296 0.05 1 1326 . 134 PHE CA C 57.675 0.071 1 1327 . 134 PHE CB C 38.386 0.051 1 1328 . 134 PHE CE1 C 130.581 0.05 1 1329 . 134 PHE CZ C 128.994 0.05 1 1330 . 134 PHE H H 9.822 0.013 1 1331 . 134 PHE HA H 5.053 0.006 1 1332 . 134 PHE HB2 H 3.423 0.004 2 1333 . 134 PHE HD1 H 7.377 0.008 1 1334 . 134 PHE HE1 H 6.981 0.01 1 1335 . 134 PHE HZ H 6.79 0.006 1 1336 . 134 PHE N N 127.474 0.134 1 1337 . 135 VAL C C 175.09 0.05 1 1338 . 135 VAL CA C 61.032 0.208 1 1339 . 135 VAL CB C 35.903 0.134 1 1340 . 135 VAL CG1 C 21.194 0.05 2 1341 . 135 VAL CG2 C 21.172 0.05 2 1342 . 135 VAL H H 9.095 0.006 1 1343 . 135 VAL HA H 4.62 0.008 1 1344 . 135 VAL HB H 2.053 0.004 1 1345 . 135 VAL HG1 H 0.58 0.005 2 1346 . 135 VAL HG2 H 0.539 0.005 2 1347 . 135 VAL N N 127.558 0.14 1 1348 . 136 THR C C 173.427 0.05 1 1349 . 136 THR CA C 60.941 0.033 1 1350 . 136 THR CB C 68.233 0.029 1 1351 . 136 THR CG2 C 23.583 0.041 1 1352 . 136 THR H H 9.383 0.008 1 1353 . 136 THR HA H 5.092 0.005 1 1354 . 136 THR HB H 4.134 0.005 1 1355 . 136 THR HG2 H 0.824 0.007 1 1356 . 136 THR N N 127.223 0.139 1 1357 . 137 ARG C C 174.488 0.05 1 1358 . 137 ARG CA C 53.215 0.036 1 1359 . 137 ARG CB C 29.285 0.018 1 1360 . 137 ARG CD C 43.551 0.037 1 1361 . 137 ARG CZ C 159.536 0.05 1 1362 . 137 ARG H H 9.385 0.011 1 1363 . 137 ARG HA H 4.324 0.003 1 1364 . 137 ARG HB2 H 1.77 0.01 2 1365 . 137 ARG HB3 H 1.903 0.01 2 1366 . 137 ARG HD2 H 2.84 0.008 2 1367 . 137 ARG HD3 H 2.859 0.01 2 1368 . 137 ARG HE H 7.912 0.01 1 1369 . 137 ARG N N 128.594 0.145 1 1370 . 137 ARG NE N 85.646 0.1 1 1371 . 138 ILE C C 178.72 0.05 1 1372 . 138 ILE CA C 60.846 0.054 1 1373 . 138 ILE CB C 36.458 0.054 1 1374 . 138 ILE CD1 C 10.541 0.031 1 1375 . 138 ILE CG1 C 26.647 0.012 1 1376 . 138 ILE CG2 C 17.347 0.013 1 1377 . 138 ILE H H 9.008 0.004 1 1378 . 138 ILE HA H 3.999 0.004 1 1379 . 138 ILE HB H 1.352 0.008 1 1380 . 138 ILE HD1 H -0.95 0.008 1 1381 . 138 ILE HG12 H 0.065 0.022 2 1382 . 138 ILE HG13 H 0.091 0.01 2 1383 . 138 ILE HG2 H 0.506 0.008 1 1384 . 138 ILE N N 126.634 0.105 1 1385 . 139 MET C C 175.373 0.05 1 1386 . 139 MET CA C 56.699 0.029 1 1387 . 139 MET CB C 30.435 0.027 1 1388 . 139 MET H H 8.937 0.005 1 1389 . 139 MET HA H 4.239 0.01 1 1390 . 139 MET HB2 H 2.286 0.01 2 1391 . 139 MET N N 133.156 0.087 1 1392 . 140 GLN C C 174.335 0.05 1 1393 . 140 GLN CA C 55.536 0.033 1 1394 . 140 GLN CB C 32.589 0.06 1 1395 . 140 GLN CD C 179.614 0.005 1 1396 . 140 GLN CG C 33.922 0.021 1 1397 . 140 GLN H H 8.416 0.004 1 1398 . 140 GLN HA H 4.332 0.001 1 1399 . 140 GLN HB2 H 2.062 0.01 2 1400 . 140 GLN HB3 H 1.825 0.003 2 1401 . 140 GLN HE21 H 7.197 0.002 2 1402 . 140 GLN HE22 H 6.763 0.001 2 1403 . 140 GLN N N 119.09 0.1 1 1404 . 140 GLN NE2 N 112.36 0.003 1 1405 . 141 ASP C C 175.563 0.05 1 1406 . 141 ASP CA C 54.711 0.027 1 1407 . 141 ASP CB C 41.344 0.032 1 1408 . 141 ASP H H 8.828 0.003 1 1409 . 141 ASP HA H 4.841 0.01 1 1410 . 141 ASP HB2 H 2.454 0.002 1 1411 . 141 ASP N N 125.661 0.096 1 1412 . 142 PHE C C 176.181 0.05 1 1413 . 142 PHE CA C 58.213 0.029 1 1414 . 142 PHE CB C 45.404 0.028 1 1415 . 142 PHE CD1 C 132.819 0.05 1 1416 . 142 PHE H H 8.104 0.004 1 1417 . 142 PHE HA H 4.765 0.004 1 1418 . 142 PHE HB2 H 3.104 0.006 2 1419 . 142 PHE HB3 H 2.639 0.008 2 1420 . 142 PHE HD1 H 7.375 0.009 1 1421 . 142 PHE HE1 H 7.275 0.013 1 1422 . 142 PHE HZ H 7.246 0.003 1 1423 . 142 PHE N N 117.804 0.081 1 1424 . 143 GLU C C 176.013 0.05 1 1425 . 143 GLU CA C 57.902 0.057 1 1426 . 143 GLU CB C 29.347 0.084 1 1427 . 143 GLU H H 9.275 0.004 1 1428 . 143 GLU HA H 4.326 0.006 1 1429 . 143 GLU HB2 H 2.121 0.01 2 1430 . 143 GLU HB3 H 1.998 0.002 2 1431 . 143 GLU HG2 H 2.407 0.002 2 1432 . 143 GLU HG3 H 2.244 0.005 2 1433 . 143 GLU N N 127.503 0.1 1 1434 . 144 SER C C 171.898 0.05 1 1435 . 144 SER CA C 58.712 0.039 1 1436 . 144 SER CB C 67.645 0.043 1 1437 . 144 SER H H 8.917 0.003 1 1438 . 144 SER HA H 4.84 0.01 1 1439 . 144 SER HB2 H 3.589 0.01 2 1440 . 144 SER HB3 H 3.256 0.007 2 1441 . 144 SER N N 121.394 0.063 1 1442 . 145 ASP C C 175.524 0.05 1 1443 . 145 ASP CA C 52.796 0.073 1 1444 . 145 ASP CB C 42.583 0.05 1 1445 . 145 ASP H H 9.173 0.005 1 1446 . 145 ASP HA H 4.888 0.01 1 1447 . 145 ASP N N 118.345 0.068 1 1448 . 146 THR C C 172.918 0.05 1 1449 . 146 THR CA C 62.204 0.043 1 1450 . 146 THR CB C 71.868 0.038 1 1451 . 146 THR CG2 C 21.544 0.088 1 1452 . 146 THR H H 7.239 0.004 1 1453 . 146 THR HA H 4.647 0.006 1 1454 . 146 THR HB H 3.694 0.009 1 1455 . 146 THR HG2 H 1.385 0.003 1 1456 . 146 THR N N 117.854 0.143 1 1457 . 147 PHE C C 174.228 0.05 1 1458 . 147 PHE CA C 57.964 0.093 1 1459 . 147 PHE CB C 42.876 0.05 1 1460 . 147 PHE H H 9.351 0.005 1 1461 . 147 PHE HA H 5.42 0.006 1 1462 . 147 PHE HB2 H 3.18 0.009 2 1463 . 147 PHE HB3 H 2.7 0.006 2 1464 . 147 PHE HD1 H 7.213 0.007 1 1465 . 147 PHE HE1 H 7.205 0.01 1 1466 . 147 PHE N N 127.213 0.087 1 1467 . 148 PHE CA C 55.828 0.089 1 1468 . 148 PHE CB C 41.817 0.01 1 1469 . 148 PHE CD1 C 132.863 0.05 1 1470 . 148 PHE CE1 C 129.932 0.05 1 1471 . 148 PHE H H 9.297 0.004 1 1472 . 148 PHE HA H 4.789 0.013 1 1473 . 148 PHE HB2 H 2.824 0.016 2 1474 . 148 PHE HD1 H 7.041 0.011 1 1475 . 148 PHE HE1 H 6.288 0.003 1 1476 . 148 PHE HZ H 6.778 0.005 1 1477 . 148 PHE N N 126.312 0.097 1 1478 . 149 PRO C C 173.039 0.05 1 1479 . 149 PRO CA C 62.146 0.045 1 1480 . 149 PRO CD C 50.065 0.027 1 1481 . 149 PRO HA H 4.18 0.005 1 1482 . 149 PRO HD2 H 3.465 0.006 2 1483 . 149 PRO HD3 H 1.597 0.003 2 1484 . 150 GLU C C 176.979 0.05 1 1485 . 150 GLU CA C 56.999 0.086 1 1486 . 150 GLU CB C 30.036 0.037 1 1487 . 150 GLU H H 7.713 0.004 1 1488 . 150 GLU HA H 3.92 0.007 1 1489 . 150 GLU HB2 H 1.882 0.006 2 1490 . 150 GLU HB3 H 1.826 0.007 2 1491 . 150 GLU HG2 H 2.273 0.003 2 1492 . 150 GLU HG3 H 2.15 0.006 2 1493 . 150 GLU N N 116.371 0.08 1 1494 . 151 ILE C C 174.91 0.05 1 1495 . 151 ILE CA C 61.366 0.111 1 1496 . 151 ILE CB C 38.459 0.038 1 1497 . 151 ILE CD1 C 13.064 0.019 1 1498 . 151 ILE CG2 C 17.022 0.001 1 1499 . 151 ILE H H 8.305 0.003 1 1500 . 151 ILE HA H 3.409 0.006 1 1501 . 151 ILE HB H 1.335 0.004 1 1502 . 151 ILE HD1 H 0.242 0.005 1 1503 . 151 ILE HG2 H -0.065 0.002 1 1504 . 151 ILE N N 125.823 0.117 1 1505 . 152 ASP C C 177.296 0.05 1 1506 . 152 ASP CA C 53.687 0.052 1 1507 . 152 ASP CB C 41.008 0.016 1 1508 . 152 ASP H H 8.445 0.004 1 1509 . 152 ASP HA H 4.589 0.014 1 1510 . 152 ASP HB3 H 2.727 0.003 2 1511 . 152 ASP N N 127.621 0.1 1 1512 . 153 LEU C C 178.26 0.05 1 1513 . 153 LEU CA C 56.238 0.071 1 1514 . 153 LEU CB C 40.535 0.069 1 1515 . 153 LEU H H 8.896 0.003 1 1516 . 153 LEU HA H 4.85 0.003 1 1517 . 153 LEU HB2 H 1.9 0.006 2 1518 . 153 LEU HB3 H 1.833 0.006 2 1519 . 153 LEU HD1 H 1.057 0.006 2 1520 . 153 LEU HD2 H 0.948 0.005 2 1521 . 153 LEU HG H 1.878 0.004 1 1522 . 153 LEU N N 129.647 0.129 1 1523 . 154 GLU C C 177.648 0.05 1 1524 . 154 GLU CA C 57.634 0.049 1 1525 . 154 GLU CB C 29.504 0.013 1 1526 . 154 GLU H H 8.726 0.004 1 1527 . 154 GLU HA H 4.333 0.004 1 1528 . 154 GLU HB2 H 2.144 0.027 2 1529 . 154 GLU HB3 H 2.107 0.01 2 1530 . 154 GLU HG2 H 2.4 0.01 2 1531 . 154 GLU HG3 H 2.222 0.01 2 1532 . 154 GLU N N 117.498 0.122 1 1533 . 155 LYS C C 175.296 0.05 1 1534 . 155 LYS CA C 56.946 0.053 1 1535 . 155 LYS CB C 35.01 0.078 1 1536 . 155 LYS H H 7.59 0.009 1 1537 . 155 LYS N N 118.512 0.07 1 1538 . 156 TYR C C 174.095 0.05 1 1539 . 156 TYR CA C 58.055 0.048 1 1540 . 156 TYR CB C 40.705 0.038 1 1541 . 156 TYR CD1 C 133.126 0.05 1 1542 . 156 TYR CE1 C 117.817 0.05 1 1543 . 156 TYR H H 8.413 0.005 1 1544 . 156 TYR HA H 4.564 0.01 1 1545 . 156 TYR HB2 H 2.652 0.001 2 1546 . 156 TYR HB3 H 2.581 0.005 2 1547 . 156 TYR HD1 H 7.01 0.007 1 1548 . 156 TYR HE1 H 6.725 0.003 1 1549 . 156 TYR N N 118.13 0.127 1 1550 . 157 LYS CA C 54.025 0.039 1 1551 . 157 LYS CB C 34.743 0.05 1 1552 . 157 LYS H H 8.565 0.008 1 1553 . 157 LYS HA H 4.721 0.002 1 1554 . 157 LYS HB2 H 1.89 0.002 2 1555 . 157 LYS N N 119.646 0.115 1 1556 . 158 LEU C C 176.766 0.05 1 1557 . 158 LEU CA C 54.64 0.034 1 1558 . 158 LEU CB C 42.412 0.086 1 1559 . 158 LEU CD1 C 26.225 0.05 2 1560 . 158 LEU CD2 C 22.185 0.013 2 1561 . 158 LEU CG C 26.634 0.05 1 1562 . 158 LEU H H 8.704 0.002 1 1563 . 158 LEU HA H 3.899 0.008 1 1564 . 158 LEU HB2 H 1.644 0.009 2 1565 . 158 LEU HB3 H 1.206 0.01 2 1566 . 158 LEU HD1 H 0.753 0.01 2 1567 . 158 LEU HD2 H 0.246 0.005 2 1568 . 158 LEU HG H 1.084 0.007 1 1569 . 158 LEU N N 126.685 0.076 1 1570 . 159 LEU CA C 52.034 0.05 1 1571 . 159 LEU CB C 40.926 0.015 1 1572 . 159 LEU H H 9.161 0.005 1 1573 . 159 LEU HA H 4.747 0.002 1 1574 . 159 LEU HB2 H 1.488 0.01 2 1575 . 159 LEU HB3 H 1.763 0.007 2 1576 . 159 LEU HD1 H 0.981 0.01 2 1577 . 159 LEU HD2 H 0.946 0.01 2 1578 . 159 LEU HG H 1.651 0.01 1 1579 . 159 LEU N N 131.554 0.136 1 1580 . 160 PRO C C 176.441 0.05 1 1581 . 160 PRO CA C 63.906 0.036 1 1582 . 160 PRO CB C 32.087 0.05 1 1583 . 160 PRO CD C 50.508 0.016 1 1584 . 160 PRO HA H 4.315 0.01 1 1585 . 160 PRO HD2 H 3.918 0.01 2 1586 . 160 PRO HD3 H 3.882 0.01 2 1587 . 161 GLU C C 174.213 0.05 1 1588 . 161 GLU CA C 54.727 0.023 1 1589 . 161 GLU CB C 31.003 0.078 1 1590 . 161 GLU H H 7.73 0.003 1 1591 . 161 GLU HA H 4.419 0.007 1 1592 . 161 GLU HB3 H 1.912 0.01 2 1593 . 161 GLU N N 113.66 0.066 1 1594 . 162 TYR CA C 57.113 0.05 1 1595 . 162 TYR CB C 41.916 0.138 1 1596 . 162 TYR CD1 C 134.232 0.119 1 1597 . 162 TYR CE1 C 117.725 0.05 1 1598 . 162 TYR H H 8.804 0.003 1 1599 . 162 TYR HA H 4.645 0.015 1 1600 . 162 TYR HB2 H 2.773 0.007 2 1601 . 162 TYR HB3 H 2.779 0.007 2 1602 . 162 TYR HD1 H 7.267 0.003 1 1603 . 162 TYR HE1 H 6.909 0.002 1 1604 . 162 TYR N N 124.924 0.133 1 1605 . 163 PRO C C 177.171 0.05 1 1606 . 163 PRO CA C 64.003 0.051 1 1607 . 163 PRO CB C 31.587 0.014 1 1608 . 163 PRO CD C 50.632 0.02 1 1609 . 163 PRO HA H 4.188 0.005 1 1610 . 163 PRO HB2 H 2.108 0.004 2 1611 . 163 PRO HB3 H 1.701 0.014 2 1612 . 163 PRO HD2 H 3.337 0.006 2 1613 . 163 PRO HD3 H 1.928 0.01 2 1614 . 164 GLY C C 173.791 0.05 1 1615 . 164 GLY CA C 45.334 0.062 1 1616 . 164 GLY H H 8.736 0.006 1 1617 . 164 GLY HA2 H 4.189 0.006 2 1618 . 164 GLY HA3 H 3.679 0.009 2 1619 . 164 GLY N N 110.774 0.023 1 1620 . 165 VAL C C 176.452 0.05 1 1621 . 165 VAL CA C 61.679 0.026 1 1622 . 165 VAL CB C 33.563 0.042 1 1623 . 165 VAL CG1 C 22.618 0.062 2 1624 . 165 VAL CG2 C 21.944 0.053 2 1625 . 165 VAL H H 7.997 0.012 1 1626 . 165 VAL HA H 4.419 0.005 1 1627 . 165 VAL HB H 2.31 0.003 1 1628 . 165 VAL HG1 H 1.301 0.008 2 1629 . 165 VAL HG2 H 1 0.004 2 1630 . 165 VAL N N 122.384 0.121 1 1631 . 166 LEU C C 178.25 0.05 1 1632 . 166 LEU CA C 55.653 0.077 1 1633 . 166 LEU CB C 42.598 0.048 1 1634 . 166 LEU CD1 C 22.946 0.05 2 1635 . 166 LEU CD2 C 22.923 0.05 2 1636 . 166 LEU CG C 27.303 0.05 1 1637 . 166 LEU H H 8.902 0.006 1 1638 . 166 LEU HA H 4.488 0.007 1 1639 . 166 LEU HB2 H 1.9 0.002 2 1640 . 166 LEU HB3 H 1.748 0.005 2 1641 . 166 LEU HD1 H 1.042 0.004 2 1642 . 166 LEU HD2 H 0.965 0.003 2 1643 . 166 LEU HG H 1.791 0.004 1 1644 . 166 LEU N N 130.473 0.131 1 1645 . 167 SER C C 174.905 0.05 1 1646 . 167 SER CA C 59.154 0.05 1 1647 . 167 SER CB C 64.614 0.084 1 1648 . 167 SER H H 8.835 0.004 1 1649 . 167 SER HA H 4.732 0.01 1 1650 . 167 SER N N 117.026 0.087 1 1651 . 168 ASP C C 176.82 0.05 1 1652 . 168 ASP CA C 53.465 0.066 1 1653 . 168 ASP CB C 41.528 0.071 1 1654 . 168 ASP H H 7.951 0.005 1 1655 . 168 ASP HA H 4.622 0.002 1 1656 . 168 ASP HB2 H 2.413 0.005 2 1657 . 168 ASP HB3 H 2.389 0.002 2 1658 . 168 ASP N N 120.134 0.053 1 1659 . 169 VAL C C 175.382 0.05 1 1660 . 169 VAL CA C 64.987 0.217 1 1661 . 169 VAL CB C 31.891 0.054 1 1662 . 169 VAL H H 8.747 0.005 1 1663 . 169 VAL HA H 3.627 0.011 1 1664 . 169 VAL HB H 1.83 0.005 1 1665 . 169 VAL HG1 H 0.964 0.005 2 1666 . 169 VAL HG2 H 0.842 0.005 2 1667 . 169 VAL N N 124.692 0.039 1 1668 . 170 GLN C C 173.728 0.05 1 1669 . 170 GLN CA C 52.431 0.054 1 1670 . 170 GLN CB C 30.612 0.07 1 1671 . 170 GLN H H 9.005 0.005 1 1672 . 170 GLN HA H 4.106 0.008 1 1673 . 170 GLN HB2 H 1.356 0.005 2 1674 . 170 GLN HB3 H 0.033 0.003 2 1675 . 170 GLN HE21 H 6.99 0.004 2 1676 . 170 GLN HE22 H 6.856 0.01 2 1677 . 170 GLN N N 128.349 0.147 1 1678 . 170 GLN NE2 N 116.812 0.003 1 1679 . 171 GLU C C 175.715 0.05 1 1680 . 171 GLU CA C 55.445 0.036 1 1681 . 171 GLU CB C 33.108 0.116 1 1682 . 171 GLU H H 8.024 0.005 1 1683 . 171 GLU HA H 5.151 0.011 1 1684 . 171 GLU HB2 H 1.696 0.01 2 1685 . 171 GLU HB3 H 1.706 0.003 2 1686 . 171 GLU N N 117.652 0.066 1 1687 . 172 GLU C C 174.591 0.05 1 1688 . 172 GLU CA C 56.43 0.04 1 1689 . 172 GLU CB C 34.513 0.053 1 1690 . 172 GLU H H 8.807 0.003 1 1691 . 172 GLU HA H 4.499 0.007 1 1692 . 172 GLU HB2 H 2.164 0.005 2 1693 . 172 GLU HB3 H 2.157 0.001 2 1694 . 172 GLU N N 126.213 0.148 1 1695 . 173 LYS C C 176.128 0.05 1 1696 . 173 LYS CA C 56.908 0.085 1 1697 . 173 LYS CB C 29.855 0.046 1 1698 . 173 LYS H H 9.347 0.003 1 1699 . 173 LYS N N 120.705 0.092 1 1700 . 174 GLY C C 173.889 0.05 1 1701 . 174 GLY CA C 45.404 0.045 1 1702 . 174 GLY H H 8.787 0.004 1 1703 . 174 GLY HA2 H 4.078 0.008 2 1704 . 174 GLY HA3 H 3.645 0.007 2 1705 . 174 GLY N N 104.095 0.016 1 1706 . 175 ILE C C 174.402 0.05 1 1707 . 175 ILE CA C 60.903 0.046 1 1708 . 175 ILE CB C 38.981 0.105 1 1709 . 175 ILE CD1 C 14.32 0.017 1 1710 . 175 ILE CG1 C 27.722 0.008 1 1711 . 175 ILE CG2 C 18.481 0.04 1 1712 . 175 ILE H H 8.347 0.003 1 1713 . 175 ILE HA H 4.087 0.005 1 1714 . 175 ILE HB H 2.145 0.006 1 1715 . 175 ILE HD1 H 1 0.003 1 1716 . 175 ILE HG12 H 1.67 0.004 2 1717 . 175 ILE HG13 H 1.068 0.006 2 1718 . 175 ILE HG2 H 0.796 0.042 1 1719 . 175 ILE N N 125.066 0.089 1 1720 . 176 LYS C C 175.951 0.05 1 1721 . 176 LYS CA C 54.766 0.066 1 1722 . 176 LYS CB C 34.746 0.037 1 1723 . 176 LYS H H 8.354 0.004 1 1724 . 176 LYS HA H 5.315 0.003 1 1725 . 176 LYS HB2 H 1.644 0.002 2 1726 . 176 LYS N N 126.58 0.069 1 1727 . 177 TYR C C 171.858 0.05 1 1728 . 177 TYR CA C 55.524 0.061 1 1729 . 177 TYR CB C 41.442 0.208 1 1730 . 177 TYR CD1 C 133.599 0.05 1 1731 . 177 TYR CE1 C 117.731 0.05 1 1732 . 177 TYR H H 8.539 0.002 1 1733 . 177 TYR HA H 5.371 0.007 1 1734 . 177 TYR HB2 H 2.689 0.005 2 1735 . 177 TYR HB3 H 2.167 0.01 2 1736 . 177 TYR HD1 H 6.158 0.005 1 1737 . 177 TYR HE1 H 6.453 0.008 1 1738 . 177 TYR N N 116.236 0.113 1 1739 . 178 LYS C C 173.219 0.05 1 1740 . 178 LYS CA C 53.883 0.05 1 1741 . 178 LYS CB C 36.5 0.098 1 1742 . 178 LYS H H 8.273 0.005 1 1743 . 178 LYS HA H 4.309 0.004 1 1744 . 178 LYS HB2 H 1.762 0.007 2 1745 . 178 LYS HB3 H 1.585 0.003 2 1746 . 178 LYS N N 116.372 0.054 1 1747 . 179 PHE C C 175.759 0.05 1 1748 . 179 PHE CA C 56.811 0.042 1 1749 . 179 PHE CB C 40.127 0.049 1 1750 . 179 PHE CD1 C 132.361 0.05 1 1751 . 179 PHE CE1 C 130.687 0.05 1 1752 . 179 PHE CZ C 127.971 0.05 1 1753 . 179 PHE H H 9.248 0.003 1 1754 . 179 PHE HA H 5.173 0.007 1 1755 . 179 PHE HB2 H 3.18 0.007 2 1756 . 179 PHE HB3 H 2.893 0.004 2 1757 . 179 PHE HD1 H 7.251 0.009 1 1758 . 179 PHE HE1 H 6.928 0.006 1 1759 . 179 PHE HZ H 7.056 0.003 1 1760 . 179 PHE N N 123.242 0.092 1 1761 . 180 GLU C C 175.813 0.05 1 1762 . 180 GLU CA C 54.56 0.075 1 1763 . 180 GLU CB C 35.451 0.127 1 1764 . 180 GLU H H 9.361 0.007 1 1765 . 180 GLU HA H 4.64 0.01 1 1766 . 180 GLU N N 122.73 0.082 1 1767 . 181 VAL C C 173.233 0.05 1 1768 . 181 VAL CA C 61.316 0.054 1 1769 . 181 VAL CB C 34.016 0.065 1 1770 . 181 VAL CG1 C 20.137 0.02 2 1771 . 181 VAL CG2 C 21.377 0.005 2 1772 . 181 VAL H H 8.618 0.005 1 1773 . 181 VAL HA H 4.758 0.006 1 1774 . 181 VAL HB H 1.484 0.007 1 1775 . 181 VAL HG1 H -0.375 0.007 2 1776 . 181 VAL HG2 H 0.488 0.004 2 1777 . 181 VAL N N 123.407 0.118 1 1778 . 182 TYR C C 176.056 0.05 1 1779 . 182 TYR CA C 55.493 0.113 1 1780 . 182 TYR CB C 43.02 0.051 1 1781 . 182 TYR CD1 C 132.449 0.05 1 1782 . 182 TYR CE1 C 119.3 0.05 1 1783 . 182 TYR H H 9.242 0.004 1 1784 . 182 TYR HA H 5.57 0.01 1 1785 . 182 TYR HB2 H 2.8 0.006 2 1786 . 182 TYR HB3 H 2.703 0.005 2 1787 . 182 TYR HD1 H 6.754 0.007 1 1788 . 182 TYR HE1 H 6.729 0.003 1 1789 . 182 TYR N N 123.197 0.125 1 1790 . 183 GLU C C 174.806 0.05 1 1791 . 183 GLU CA C 55.201 0.062 1 1792 . 183 GLU CB C 34.988 0.05 1 1793 . 183 GLU H H 9.319 0.003 1 1794 . 183 GLU HA H 5.359 0.01 1 1795 . 183 GLU N N 120.38 0.06 1 1796 . 184 LYS C C 175.085 0.05 1 1797 . 184 LYS CA C 55.434 0.095 1 1798 . 184 LYS CB C 35.721 0.16 1 1799 . 184 LYS H H 8.872 0.006 1 1800 . 184 LYS HA H 4.611 0.004 1 1801 . 184 LYS N N 127.138 0.122 1 1802 . 185 ASN C C 173.503 0.05 1 1803 . 185 ASN CA C 53.682 0.064 1 1804 . 185 ASN CB C 39.958 0.098 1 1805 . 185 ASN CG C 176.632 0.009 1 1806 . 185 ASN H H 8.838 0.005 1 1807 . 185 ASN HA H 4.713 0.007 1 1808 . 185 ASN HB2 H 2.773 0.012 2 1809 . 185 ASN HB3 H 2.52 0.014 2 1810 . 185 ASN HD21 H 7.38 0.003 2 1811 . 185 ASN HD22 H 6.82 0.003 2 1812 . 185 ASN N N 123.09 0.118 1 1813 . 185 ASN ND2 N 112.248 0.077 1 1814 . 186 ASP CA C 55.365 0.024 1 1815 . 186 ASP CB C 42.712 0.05 1 1816 . 186 ASP H H 7.844 0.009 1 1817 . 186 ASP HA H 4.354 0.001 1 1818 . 186 ASP HB2 H 2.612 0.004 1 1819 . 186 ASP HB3 H 2.612 0.002 1 1820 . 186 ASP N N 126.62 0.097 1 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $unl-DHFR-TMP-NADPH $13C-15N-DHFR-TMP-NADPH $15N-DHFR-TMP-NADPH stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name NADPH _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 NAP 1HN4 H 11.893 0.007 2 2 . 1 NAP 2HN4 H 6.904 0.006 2 3 . 1 NAP 1HN7 H 9.203 0.000 2 4 . 1 NAP H1 H 6.286 0.007 1 5 . 1 NAP 1H9 H 2.542 0.012 2 6 . 1 NAP 2H9 H 3.356 0.005 2 7 . 1 NAP H11 H 5.775 0.008 1 8 . 1 NAP 1H14 H 3.546 0.012 1 9 . 1 NAP 2H14 H 3.546 0.012 1 10 . 1 NAP 3H14 H 3.546 0.012 1 11 . 1 NAP 1H17 H 3.515 0.001 1 12 . 1 NAP 2H17 H 3.515 0.001 1 13 . 1 NAP 3H17 H 3.515 0.001 1 14 . 1 NAP 1H20 H 3.558 0.007 1 15 . 1 NAP 2H20 H 3.558 0.007 1 16 . 1 NAP 3H20 H 3.558 0.007 1 17 . 1 NAP H21 H 5.767 0.000 1 stop_ save_ save_shift_set_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $unl-DHFR-TMP-NADPH $13C-15N-DHFR-TMP-NADPH $15N-DHFR-TMP-NADPH stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name trimethoprim _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 TOP AH1* H 7.15 0.014 1 2 . 1 TOP AH2 H 7.99 0.003 1 3 . 1 TOP AH2* H 4.064 0.008 1 4 . 1 TOP AH3* H 4.143 0.003 1 5 . 1 TOP AH4* H 4.577 0.007 1 6 . 1 TOP AH51 H 4.405 0.009 1 7 . 1 TOP AH52 H 4.65 0.004 1 8 . 1 TOP AH61 H 9.403 0.01 2 9 . 1 TOP AH8 H 8.302 0.006 1 10 . 1 TOP NH1* H 4.719 0.008 1 11 . 1 TOP NH2 H 7.514 0.008 1 12 . 1 TOP NH3* H 3.896 0.013 1 13 . 1 TOP NH4* H 4.082 0.008 1 14 . 1 TOP NH51 H 4.075 0.007 2 15 . 1 TOP NH52 H 3.132 0.004 2 16 . 1 TOP NH5 H 5.67 0.009 1 17 . 1 TOP NH6 H 6.468 0.007 1 18 . 1 TOP NH71 H 7.198 0.012 2 19 . 1 TOP NH72 H 8.52 0.006 2 stop_ save_