data_4093 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Secondary Structure of the Ribonuclease H Domain of the Human Immunodeficiency Virus Reverse Transcriptase in Solution Using Three-Dimensional Double and Triple Resonance Heteronuclear Magnetic Resonance Spectroscopy ; _BMRB_accession_number 4093 _BMRB_flat_file_name bmr4093.str _Entry_type original _Submission_date 1998-01-08 _Accession_date 1998-01-08 _Entry_origination BMRB _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 Powers Robert . . 2 Clore G. Marius. . 3 Bax Ad . . 4 Garrett Daniel S. . 5 Stahl Stephen J. . 6 Wingfield Paul T. . 7 Gronenborn Angela M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 243 "13C chemical shifts" 239 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1998-03-02 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Powers, R., Clore, M. G., Bax, A., Garrett, D. S., Stahl, S. J., Wingfield, P. T., and Gronenborn A. M., "Secondary Structure of the Ribonuclease H Domain of the Human Immunodeficiency Virus Reverse Transcriptase in Solution Using Three-Dimensional Double and Triple Resonance Heteronuclear Magnetic Resonance Spectroscopy," J. Biomol. NMR, 221, 1081-1090 (1991). ; _Citation_title ; Secondary Structure of the Ribonuclease H Domain of the Human Immunodeficiency Virus Reverse Transcriptase in Solution Using Three-Dimensional Double and Triple Resonance Heteronuclear Magnetic Resonance Spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 92046051 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Powers Robert . . 2 Clore G. Marius. . 3 Bax Ad . . 4 Garrett Daniel S. . 5 Stahl Stephen J. . 6 Wingfield Paul T. . 7 Gronenborn Angela M. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 221 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1081 _Page_last 1090 _Year 1991 _Details . loop_ _Keyword '3D heteronuclear NMR' 'Double and triple resonance NMR' HIV-1 'RNase H domain (RNase H)' 'Reverse Transcriptase' stop_ save_ ################################## # Molecular system description # ################################## save_system_RNase_H-HIV-1 _Saveframe_category molecular_system _Mol_system_name 'RNase H domain of human HIV-1 Reverse Transcriptase' _Abbreviation_common RNase_H-HIV-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RNase_H-HIV-1 $RNase_H-HIV-1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . loop_ _Biological_function ; Rnase H domain of HIV-1 reverse transcriptase plays an important role in viral replication ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RNase_H-HIV-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Reverse Transcriptase of HIV-1' _Name_variant 'RNase H domain of HIV-1 Reverse Transcriptase' _Abbreviation_common RNase_H-HIV-1 _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 138 _Mol_residue_sequence ; MNELYQLEKEPIVGAETFYV DGAANRETKLGKAGYVTNRG RQKVVTLTDTTNQKTELQAI YLALQDSGLEVNIVTDSQYA LGIIQAQPDQSESELVNQII EQLIKKEKVYLAAVPAHKGI GGNEQVDKLVSAGIRKVL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 GLU 4 LEU 5 TYR 6 GLN 7 LEU 8 GLU 9 LYS 10 GLU 11 PRO 12 ILE 13 VAL 14 GLY 15 ALA 16 GLU 17 THR 18 PHE 19 TYR 20 VAL 21 ASP 22 GLY 23 ALA 24 ALA 25 ASN 26 ARG 27 GLU 28 THR 29 LYS 30 LEU 31 GLY 32 LYS 33 ALA 34 GLY 35 TYR 36 VAL 37 THR 38 ASN 39 ARG 40 GLY 41 ARG 42 GLN 43 LYS 44 VAL 45 VAL 46 THR 47 LEU 48 THR 49 ASP 50 THR 51 THR 52 ASN 53 GLN 54 LYS 55 THR 56 GLU 57 LEU 58 GLN 59 ALA 60 ILE 61 TYR 62 LEU 63 ALA 64 LEU 65 GLN 66 ASP 67 SER 68 GLY 69 LEU 70 GLU 71 VAL 72 ASN 73 ILE 74 VAL 75 THR 76 ASP 77 SER 78 GLN 79 TYR 80 ALA 81 LEU 82 GLY 83 ILE 84 ILE 85 GLN 86 ALA 87 GLN 88 PRO 89 ASP 90 GLN 91 SER 92 GLU 93 SER 94 GLU 95 LEU 96 VAL 97 ASN 98 GLN 99 ILE 100 ILE 101 GLU 102 GLN 103 LEU 104 ILE 105 LYS 106 LYS 107 GLU 108 LYS 109 VAL 110 TYR 111 LEU 112 ALA 113 ALA 114 VAL 115 PRO 116 ALA 117 HIS 118 LYS 119 GLY 120 ILE 121 GLY 122 GLY 123 ASN 124 GLU 125 GLN 126 VAL 127 ASP 128 LYS 129 LEU 130 VAL 131 SER 132 ALA 133 GLY 134 ILE 135 ARG 136 LYS 137 VAL 138 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1C0T "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Bm+21.1326" 97.83 560 98.52 98.52 1.02e-83 PDB 1C0U "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Bm+50.0934" 97.83 560 98.52 98.52 1.02e-83 PDB 1C1B "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Gca- 186" 97.83 560 98.52 98.52 1.02e-83 PDB 1C1C "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Tnk- 6123" 97.83 560 98.52 98.52 1.02e-83 PDB 1DTQ "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Pett- 1 (pett131a94)" 97.83 560 98.52 98.52 1.02e-83 PDB 1DTT "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Pett- 2 (pett130a94)" 97.83 560 98.52 98.52 1.02e-83 PDB 1EP4 "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With S- 1153" 97.83 560 98.52 98.52 1.02e-83 PDB 1FK9 "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Dmp- 266(Efavirenz)" 85.51 543 98.31 98.31 2.35e-71 PDB 1FKO "Crystal Structure Of Nnrti Resistant K103n Mutant Hiv-1 Reverse Transcriptase In Complex With Dmp-266(Efavirenz)" 85.51 543 98.31 98.31 2.48e-71 PDB 1FKP "Crystal Structure Of Nnrti Resistant K103n Mutant Hiv-1 Reverse Transcriptase In Complex With Nevirapine" 85.51 543 98.31 98.31 2.48e-71 PDB 1JKH "Crystal Structure Of Y181c Mutant Hiv-1 Reverse Transcriptase In Complex With Dmp-266(Efavirenz)" 97.83 560 98.52 98.52 1.03e-83 PDB 1JLA "Crystal Structure Of Y181c Mutant Hiv-1 Reverse Transcriptase In Complex With Tnk-651" 97.83 560 98.52 98.52 1.03e-83 PDB 1JLB "Crystal Structure Of Y181c Mutant Hiv-1 Reverse Transcriptase In Complex With Nevirapine" 97.83 560 98.52 98.52 1.03e-83 PDB 1JLC "Crystal Structure Of Y181c Mutant Hiv-1 Reverse Transcriptase In Complex With Pett-2" 97.83 560 98.52 98.52 1.03e-83 PDB 1JLE "Crystal Structure Of Y188c Mutant Hiv-1 Reverse Transcriptase" 97.83 560 98.52 98.52 1.15e-83 PDB 1JLF "Crystal Structure Of Y188c Mutant Hiv-1 Reverse Transcriptase In Complex With Nevirapine" 97.83 560 98.52 98.52 1.03e-83 PDB 1JLG "Crystal Structure Of Y188c Mutant Hiv-1 Reverse Transcriptase In Complex With Uc-781" 97.83 560 98.52 98.52 1.15e-83 PDB 1JLQ "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With 739w94" 97.83 560 98.52 98.52 1.02e-83 PDB 1KLM "Hiv-1 Reverse Transcriptase Complexed With Bhap U-90152" 97.83 560 98.52 98.52 1.02e-83 PDB 1LW0 "Crystal Structure Of T215y Mutant Hiv-1 Reverse Transcriptase In Complex With Nevirapine" 97.83 560 98.52 98.52 1.43e-83 PDB 1LW2 "Crystal Structure Of T215y Mutant Hiv-1 Reverse Transcriptase In Complex With 1051u91" 97.83 560 98.52 98.52 1.43e-83 PDB 1LWC "Crystal Structure Of M184v Mutant Hiv-1 Reverse Transcriptase In Complex With Nevirapine" 97.83 560 98.52 98.52 1.08e-83 PDB 1LWE "Crystal Structure Of M41lT215Y MUTANT HIV-1 Reverse Transcriptase (Rtmn) In Complex With Nevirapine" 97.83 560 98.52 98.52 1.66e-83 PDB 1LWF "Crystal Structure Of A Mutant Hiv-1 Reverse Transcriptase (rtmq+m184v: M41l/d67n/k70r/m184v/t215y) In Complex With Nevirapine" 97.83 560 98.52 98.52 1.68e-83 PDB 1O1W "Solution Structure Of The Rnase H Domain Of The Hiv-1 Reverse Transcriptase In The Presence Of Magnesium" 100.00 138 99.28 99.28 2.90e-91 PDB 1REV "Hiv-1 Reverse Transcriptase" 97.83 560 98.52 98.52 1.02e-83 PDB 1RT1 "Crystal Structure Of Hiv-1 Reverse Transcriptase Complexed With Mkc-442" 97.83 560 98.52 98.52 1.02e-83 PDB 1RT2 "Crystal Structure Of Hiv-1 Reverse Transcriptase Complexed With Tnk-651" 97.83 560 98.52 98.52 1.02e-83 PDB 1RT3 "Azt Drug Resistant Hiv-1 Reverse Transcriptase Complexed With 1051u91" 97.83 560 98.52 98.52 1.30e-83 PDB 1RT4 "Hiv-1 Reverse Transcriptase Complexed With Uc781" 97.83 560 98.52 98.52 1.02e-83 PDB 1RT5 "Hiv-1 Reverse Transcriptase Complexed With Uc10" 97.83 560 98.52 98.52 1.02e-83 PDB 1RT6 "Hiv-1 Reverse Transcriptase Complexed With Uc38" 97.83 560 98.52 98.52 1.02e-83 PDB 1RT7 "Hiv-1 Reverse Transcriptase Complexed With Uc84" 97.83 560 98.52 98.52 1.02e-83 PDB 1RTH "High Resolution Structures Of Hiv-1 Rt From Four Rt- Inhibitor Complexes" 97.83 560 98.52 98.52 1.02e-83 PDB 1RTI "High Resolution Structures Of Hiv-1 Rt From Four Rt- Inhibitor Complexes" 97.83 560 98.52 98.52 1.02e-83 PDB 1RTJ "Mechanism Of Inhibition Of Hiv-1 Reverse Transcriptase By Non-Nucleoside Inhibitors" 97.83 560 98.52 98.52 1.02e-83 PDB 1S1T "Crystal Structure Of L100i Mutant Hiv-1 Reverse Transcriptase In Complex With Uc-781" 97.83 560 98.52 98.52 1.13e-83 PDB 1S1U "Crystal Structure Of L100i Mutant Hiv-1 Reverse Transcriptase In Complex With Nevirapine" 97.83 560 98.52 98.52 1.13e-83 PDB 1S1V "Crystal Structure Of L100i Mutant Hiv-1 Reverse Transcriptase In Complex With Tnk-651" 97.83 560 98.52 98.52 1.13e-83 PDB 1S1W "Crystal Structure Of V106a Mutant Hiv-1 Reverse Transcriptase In Complex With Uc-781" 97.83 560 98.52 98.52 9.94e-84 PDB 1S1X "Crystal Structure Of V108i Mutant Hiv-1 Reverse Transcriptase In Complex With Nevirapine" 97.83 560 98.52 98.52 1.20e-83 PDB 1TKT "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Gw426318" 97.83 560 98.52 98.52 1.02e-83 PDB 1TKX "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Gw490745" 97.83 560 98.52 98.52 1.02e-83 PDB 1TKZ "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Gw429576" 97.83 560 98.52 98.52 1.02e-83 PDB 1TL1 "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Gw451211" 97.83 560 98.52 98.52 1.02e-83 PDB 1TL3 "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Gw450557" 97.83 560 98.52 98.52 1.02e-83 PDB 1VRT "High Resolution Structures Of Hiv-1 Rt From Four Rt- Inhibitor Complexes" 97.83 560 98.52 98.52 1.02e-83 PDB 1VRU "High Resolution Structures Of Hiv-1 Rt From Four Rt- Inhibitor Complexes" 97.83 560 98.52 98.52 1.02e-83 PDB 2HND "Crystal Structure Of K101e Mutant Hiv-1 Reverse Transcriptase In Complex With Nevirapine" 81.16 534 98.21 98.21 3.58e-66 PDB 2HNY "Crystal Structure Of E138k Mutant Hiv-1 Reverse Transcriptase In Complex With Nevirapine" 81.16 534 98.21 98.21 3.43e-66 PDB 2HNZ "Crystal Structure Of E138k Mutant Hiv-1 Reverse Transcriptase In Complex With Pett-2" 81.16 534 98.21 98.21 3.43e-66 PDB 2JLE "Novel Indazole Nnrtis Created Using Molecular Template Hybridization Based On Crystallographic Overlays" 97.83 566 98.52 98.52 1.68e-83 PDB 2OPP "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Gw420867x" 86.96 542 98.33 98.33 4.20e-73 PDB 2OPQ "Crystal Structure Of L100i Mutant Hiv-1 Reverse Transcriptase In Complex With Gw420867x" 81.16 534 98.21 98.21 3.51e-66 PDB 2OPR "Crystal Structure Of K101e Mutant Hiv-1 Reverse Transcriptase In Complex With Gw420867x" 89.13 547 98.37 98.37 4.17e-75 PDB 2OPS "Crystal Structure Of Y188c Mutant Hiv-1 Reverse Transcriptase In Complex With Gw420867x" 85.51 542 98.31 98.31 2.03e-71 PDB 2RF2 "Hiv Reverse Transcriptase In Complex With Inhibitor 7e (Nnrti)" 97.83 563 98.52 98.52 1.09e-83 PDB 2RKI "Crystal Structure Of Hiv-1 Reverse Transcriptase (Rt) In Complex With A Triazole Derived Nnrti" 97.83 560 98.52 98.52 9.03e-84 PDB 2WOM "Crystal Structure Of Uk-453061 Bound To Hiv-1 Reverse Transcriptase (k103n)" 97.83 560 98.52 98.52 1.17e-83 PDB 2WON "Crystal Structure Of Uk-453061 Bound To Hiv-1 Reverse Transcriptase (Wild-Type)." 97.83 560 98.52 98.52 9.03e-84 PDB 2YNF "Hiv-1 Reverse Transcriptase Y188l Mutant In Complex With Inhibitor Gsk560" 97.83 563 98.52 98.52 1.19e-83 PDB 2YNG "Hiv-1 Reverse Transcriptase In Complex With Inhibitor Gsk560" 97.83 563 98.52 98.52 1.09e-83 PDB 2YNH "Hiv-1 Reverse Transcriptase In Complex With Inhibitor Gsk500" 97.83 563 98.52 98.52 1.09e-83 PDB 2YNI "Hiv-1 Reverse Transcriptase In Complex With Inhibitor Gsk952" 97.83 563 98.52 98.52 1.09e-83 PDB 3C6T "Crystal Structure Of Hiv Reverse Transcriptase In Complex With Inhibitor 14" 97.83 563 98.52 98.52 1.09e-83 PDB 3C6U "Crystal Structure Of Hiv Reverse Transcriptase In Complex With Inhibitor 22" 97.83 563 98.52 98.52 1.09e-83 PDB 3DI6 "Hiv-1 Rt With Pyridazinone Non-Nucleoside Inhibitor" 97.83 561 98.52 98.52 1.14e-83 PDB 3DLE "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Gf128590." 97.83 560 98.52 98.52 1.02e-83 PDB 3DLG "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Gw564511." 97.83 560 98.52 98.52 1.02e-83 PDB 3DM2 "Crystal Structure Of Hiv-1 K103n Mutant Reverse Transcriptase In Complex With Gw564511." 97.83 560 98.52 98.52 1.04e-83 PDB 3DMJ "Crystal Structure Of Hiv-1 V106a And Y181c Mutant Reverse Transcriptase In Complex With Gw564511" 97.83 560 98.52 98.52 1.00e-83 PDB 3DOK "Crystal Structure Of K103n Mutant Hiv-1 Reverse Transcriptase In Complex With Gw678248" 97.83 560 98.52 98.52 1.04e-83 PDB 3DOL "Crystal Structure Of L100i Mutant Hiv-1 Reverse Transcriptase In Complex With Gw695634" 97.83 560 98.52 98.52 1.13e-83 PDB 3DRP "Hiv Reverse Transcriptase In Complex With Inhibitor R8e" 97.83 563 98.52 98.52 1.09e-83 PDB 3DRR "Hiv Reverse Transcriptase Y181c Mutant In Complex With Inhibitor R8e" 97.83 563 98.52 98.52 1.16e-83 PDB 3DRS "Hiv Reverse Transcriptase K103n Mutant In Complex With Inhibitor R8d" 97.83 563 98.52 98.52 1.16e-83 PDB 3DYA "Hiv-1 Rt With Non-Nucleoside Inhibitor Annulated Pyrazole 1" 97.83 561 98.52 98.52 1.14e-83 PDB 3E01 "Hiv-Rt With Non-Nucleoside Inhibitor Annulated Pyrazole 2" 97.83 561 98.52 98.52 1.14e-83 PDB 3FFI "Hiv-1 Rt With Pyridone Non-Nucleoside Inhibitor" 97.83 561 98.52 98.52 1.07e-83 PDB 3I0R "Crystal Structure Of Hiv Reverse Transcriptase In Complex With Inhibitor 3" 97.83 563 98.52 98.52 1.09e-83 PDB 3I0S "Crystal Structure Of Hiv Reverse Transcriptase In Complex With Inhibitor 7" 97.83 563 98.52 98.52 1.09e-83 PDB 3KJV "Hiv-1 Reverse Transcriptase In Complex With Dna" 97.83 560 98.52 98.52 1.07e-83 PDB 3KK1 "Hiv-1 Reverse Transcriptase-Dna Complex With Nuceotide Inhibitor Gs- 9148-Diphosphate Bound In Nucleotide Site" 97.83 560 98.52 98.52 1.07e-83 PDB 3KK2 "Hiv-1 Reverse Transcriptase-Dna Complex With Datp Bound In The Nucleotide Binding Site" 97.83 560 98.52 98.52 1.07e-83 PDB 3KK3 "Hiv-1 Reverse Transcriptase-Dna Complex With Gs-9148 Terminated Primer" 97.83 560 98.52 98.52 1.07e-83 PDB 3LAK "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With N1-Heterocycle Pyrimidinedione Non-Nucleoside Inhibitor" 97.83 560 98.52 98.52 9.03e-84 PDB 3LAL "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With N1-Ethyl Pyrimidinedione Non-Nucleoside Inhibitor" 97.83 560 98.52 98.52 9.03e-84 PDB 3LAM "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With N1-Propyl Pyrimidinedione Non-Nucleoside Inhibitor" 97.83 560 98.52 98.52 9.03e-84 PDB 3LAN "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With N1-Butyl Pyrimidinedione Non-Nucleoside Inhibitor" 97.83 560 98.52 98.52 9.03e-84 PDB 3LP0 "Hiv-1 Reverse Transcriptase With Inhibitor" 97.83 563 98.52 98.52 1.16e-83 PDB 3LP1 "Hiv-1 Reverse Transcriptase With Inhibitor" 97.83 563 98.52 98.52 1.16e-83 PDB 3LP2 "Hiv-1 Reverse Transcriptase With Inhibitor" 97.83 563 98.52 98.52 1.16e-83 PDB 3M8P "Hiv-1 Rt With Nnrti Tmc-125" 97.83 561 98.52 98.52 1.14e-83 PDB 3M8Q "Hiv-1 Rt With Aminopyrimidine Nnrti" 97.83 561 98.52 98.52 1.14e-83 PDB 3MEC "Hiv-1 Reverse Transcriptase In Complex With Tmc125" 97.83 560 98.52 98.52 9.03e-84 PDB 3MED "Hiv-1 K103n Reverse Transcriptase In Complex With Tmc125" 97.83 560 98.52 98.52 1.17e-83 PDB 3MEE "Hiv-1 Reverse Transcriptase In Complex With Tmc278" 97.83 560 98.52 98.52 9.03e-84 PDB 3MEG "Hiv-1 K103n Reverse Transcriptase In Complex With Tmc278" 97.83 560 98.52 98.52 1.17e-83 PDB 3NBP "Hiv-1 Reverse Transcriptase With Aminopyrimidine Inhibitor 2" 97.83 561 98.52 98.52 1.14e-83 PDB 3QIP "Structure Of Hiv-1 Reverse Transcriptase In Complex With An Rnase H Inhibitor And Nevirapine" 97.83 560 98.52 98.52 9.03e-84 PDB 3T19 "Crystal Structure Of Hiv-1 Reverse Transcriptase (Wild Type) In Complex With Inhibitor M05" 97.83 563 98.52 98.52 1.09e-83 PDB 3T1A "Crystal Structure Of Hiv-1 Reverse Transcriptase (K103n Mutant) In Complex With Inhibitor M05" 97.83 563 98.52 98.52 1.16e-83 PDB 3TAM "Crystal Structure Of Hiv-1 Reverse Transcriptase (K103n Mutant) In Complex With Inhibitor M06" 97.83 563 98.52 98.52 1.16e-83 PDB 4I7F "Hiv-1 Reverse Transcriptase In Complex With A Phosphonate Analog Of Nevirapine" 97.83 560 98.52 98.52 9.03e-84 PDB 4KV8 "Crystal Structure Of Hiv Rt In Complex With Bilr0355bs" 97.83 564 98.52 98.52 1.08e-83 PDB 4NCG "Discovery Of Doravirine, An Orally Bioavailable Non-nucleoside Reverse Transcriptase Inhibitor Potent Against A Wide Range Of R" 97.83 563 98.52 98.52 1.09e-83 GB AAA93161 "reverse transcriptase/RNaseH, partial [Human immunodeficiency virus 1]" 97.83 566 98.52 98.52 1.64e-83 GB AAB50259 "pol polyprotein (NH2-terminus uncertain) [Human immunodeficiency virus 1]" 97.83 912 98.52 98.52 1.69e-80 GB AAC55949 "reverse transcriptase, partial [Human immunodeficiency virus 1]" 97.83 670 97.78 97.78 9.22e-82 GB AAC55950 "reverse transcriptase, partial [Human immunodeficiency virus 1]" 97.83 560 97.78 97.78 9.77e-83 GB AAC82598 "Pol [Human immunodeficiency virus 1]" 97.83 1003 98.52 98.52 2.96e-80 REF NP_057849 "Gag-Pol [Human immunodeficiency virus 1]" 97.83 1435 98.52 98.52 1.39e-79 REF NP_705927 "reverse transcriptase [Human immunodeficiency virus 1]" 97.83 560 98.52 98.52 9.03e-84 REF NP_789740 "Pol [Human immunodeficiency virus 1]" 97.83 995 98.52 98.52 2.75e-80 REF YP_001856242 "reverse transcriptase [Human immunodeficiency virus 1]" 97.83 560 98.52 98.52 9.03e-84 SP P04585 "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " 97.83 1435 98.52 98.52 1.39e-79 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _Organism_acronym _ICTVdb_decimal_code _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $RNase_H-HIV-1 HIV-1 HIV-1 61.0.6.5.001-05 11706 . . Lentivirus HIV-1 ; Family: Retroviridae, Genus: lentivirus, Type of species: HIV-1, Reference Strain: (HXB2) ; 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 _Details $RNase_H-HIV-1 'recombinant technology' . . . . . 'Chemical construct of RNAse H domain from strain HXB2 of HIV-1' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNase_H-HIV-1 1.1 mM '[U-95% 13C; U-95% 15N]' H2O 90 % . D2O 10 % . 'Sodium phosphate buffer' 100 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AM600 _Field_strength 600 _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.4 . pH temperature 299 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_one _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 TSP H 1 . ppm 0.00 . . . . . TSP C 13 . ppm 0.00 . . . . . 'liquid NH3' N 15 . ppm 0.00 . . . . . 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_chemical_shift_assignment_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chem_shift_reference_one _Mol_system_component_name RNase_H-HIV-1 _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 . 2 ASN C C 176.5 . 1 2 . 2 ASN CA C 53.6 . 1 3 . 2 ASN HA H 5.14 . 1 4 . 3 GLU N N 114.8 . 1 5 . 3 GLU H H 8.42 . 1 6 . 3 GLU C C 176.5 . 1 7 . 3 GLU CA C 56.8 . 1 8 . 3 GLU HA H 4.22 . 1 9 . 4 LEU N N 121.5 . 1 10 . 4 LEU H H 8.49 . 1 11 . 4 LEU C C 176.1 . 1 12 . 4 LEU CA C 55.8 . 1 13 . 4 LEU HA H 4.28 . 1 14 . 5 TYR N N 113.9 . 1 15 . 5 TYR H H 7.18 . 1 16 . 5 TYR C C 173.1 . 1 17 . 5 TYR CA C 55.7 . 1 18 . 5 TYR HA H 4.71 . 1 19 . 6 GLN N N 119.3 . 1 20 . 6 GLN H H 8.58 . 1 21 . 6 GLN C C 174.7 . 1 22 . 6 GLN CA C 54.5 . 1 23 . 6 GLN HA H 4.55 . 1 24 . 7 LEU N N 123.9 . 1 25 . 7 LEU H H 8.55 . 1 26 . 7 LEU C C 178.00 . 1 27 . 7 LEU CA C 53.9 . 1 28 . 7 LEU HA H 4.93 . 1 29 . 8 GLU N N 121.5 . 1 30 . 8 GLU H H 9.06 . 1 31 . 8 GLU C C 176.9 . 1 32 . 8 GLU CA C 55.7 . 1 33 . 8 GLU HA H 4.29 . 1 34 . 9 LYS N N 119.4 . 1 35 . 9 LYS H H 8.84 . 1 36 . 9 LYS C C 176.00 . 1 37 . 9 LYS CA C 57.3 . 1 38 . 9 LYS HA H 4.44 . 1 39 . 10 GLU N N 116.8 . 1 40 . 10 GLU H H 7.55 . 1 41 . 10 GLU C C 171.8 . 1 42 . 10 GLU CA C 53.00 . 1 43 . 10 GLU HA H 4.59 . 1 44 . 11 PRO C C 175.7 . 1 45 . 11 PRO CA C 62.4 . 1 46 . 12 ILE N N 125.00 . 1 47 . 12 ILE H H 9.43 . 1 48 . 12 ILE C C 178.3 . 1 49 . 12 ILE CA C 61.2 . 1 50 . 12 ILE HA H 3.88 . 1 51 . 13 VAL N N 132.3 . 1 52 . 13 VAL H H 8.69 . 1 53 . 13 VAL C C 177.4 . 1 54 . 13 VAL CA C 65.1 . 1 55 . 13 VAL HA H 3.65 . 1 56 . 14 GLY N N 114.4 . 1 57 . 14 GLY H H 8.79 . 1 58 . 14 GLY C C 173.4 . 1 59 . 14 GLY CA C 45.1 . 1 60 . 15 ALA N N 121.6 . 1 61 . 15 ALA H H 6.96 . 1 62 . 15 ALA C C 176.5 . 1 63 . 15 ALA CA C 50.6 . 1 64 . 15 ALA HA H 4.57 . 1 65 . 16 GLU N N 125.7 . 1 66 . 16 GLU H H 8.97 . 1 67 . 16 GLU C C 174.7 . 1 68 . 16 GLU CA C 57.6 . 1 69 . 16 GLU HA H 4.56 . 1 70 . 17 THR N N 121.7 . 1 71 . 17 THR H H 8.56 . 1 72 . 17 THR C C 172.6 . 1 73 . 17 THR CA C 61.4 . 1 74 . 17 THR HA H 5.33 . 1 75 . 18 PHE N N 127.4 . 1 76 . 18 PHE H H 9.41 . 1 77 . 18 PHE CA C 55.6 . 1 78 . 18 PHE HA H 4.34 . 1 79 . 19 TYR N N 124.7 . 1 80 . 19 TYR H H 9.19 . 1 81 . 19 TYR C C 176.00 . 1 82 . 19 TYR CA C 57.1 . 1 83 . 19 TYR HA H 5.18 . 1 84 . 20 VAL N N 116.00 . 1 85 . 20 VAL H H 8.4 . 1 86 . 20 VAL C C 175.00 . 1 87 . 20 VAL CA C 59.1 . 1 88 . 20 VAL HA H 5.6 . 1 89 . 21 ASP N N 119.00 . 1 90 . 21 ASP H H 8.55 . 1 91 . 21 ASP C C 172.6 . 1 92 . 21 ASP CA C 53.2 . 1 93 . 21 ASP HA H 5.05 . 1 94 . 22 GLY N N 108.6 . 1 95 . 22 GLY H H 8.28 . 1 96 . 22 GLY CA C 45.3 . 1 97 . 22 GLY HA2 H 4.94 . 2 98 . 22 GLY HA3 H 3.5 . 2 99 . 23 ALA N N 122.9 . 1 100 . 23 ALA H H 8.52 . 1 101 . 23 ALA C C 175.1 . 1 102 . 23 ALA CA C 52.2 . 1 103 . 23 ALA HA H 4.64 . 1 104 . 24 ALA N N 120.5 . 1 105 . 24 ALA H H 8.52 . 1 106 . 24 ALA C C 175.2 . 1 107 . 24 ALA CA C 50.4 . 1 108 . 24 ALA HA H 5.09 . 1 109 . 25 ASN N N 120.7 . 1 110 . 25 ASN C C 176.6 . 1 111 . 25 ASN CA C 52.5 . 1 112 . 25 ASN HA H 4.83 . 1 113 . 26 ARG N N 127.6 . 1 114 . 26 ARG H H 9.1 . 1 115 . 26 ARG C C 176.5 . 1 116 . 26 ARG CA C 58.8 . 1 117 . 26 ARG HA H 4.15 . 1 118 . 27 GLU N N 117.4 . 1 119 . 27 GLU H H 8.41 . 1 120 . 27 GLU C C 178.3 . 1 121 . 27 GLU CA C 58.6 . 1 122 . 27 GLU HA H 4.34 . 1 123 . 28 THR N N 107.6 . 1 124 . 28 THR H H 8.06 . 1 125 . 28 THR C C 176.00 . 1 126 . 28 THR CA C 61.8 . 1 127 . 28 THR HA H 4.29 . 1 128 . 29 LYS N N 115.4 . 1 129 . 29 LYS H H 8.08 . 1 130 . 29 LYS C C 173.4 . 1 131 . 29 LYS CA C 58.00 . 1 132 . 29 LYS HA H 3.89 . 1 133 . 30 LEU N N 118.3 . 1 134 . 30 LEU H H 7.45 . 1 135 . 30 LEU C C 177.1 . 1 136 . 30 LEU CA C 54.2 . 1 137 . 30 LEU HA H 4.86 . 1 138 . 31 GLY N N 111.9 . 1 139 . 31 GLY H H 8.02 . 1 140 . 31 GLY CA C 44.8 . 1 141 . 31 GLY HA2 H 5.03 . 2 142 . 31 GLY HA3 H 3.61 . 2 143 . 32 LYS C C 174.00 . 1 144 . 32 LYS CA C 55.00 . 1 145 . 32 LYS HA H 5.46 . 1 146 . 33 ALA N N 121.6 . 1 147 . 33 ALA H H 8.49 . 1 148 . 33 ALA C C 175.5 . 1 149 . 33 ALA CA C 50.00 . 1 150 . 33 ALA HA H 5.27 . 1 151 . 34 GLY N N 106.00 . 1 152 . 34 GLY H H 8.7 . 1 153 . 34 GLY C C 182.4 . 1 154 . 34 GLY CA C 46.7 . 1 155 . 34 GLY HA2 H 4.4 . 2 156 . 34 GLY HA3 H 4.32 . 2 157 . 35 TYR N N 110.9 . 1 158 . 35 TYR H H 8.48 . 1 159 . 35 TYR C C 174.2 . 1 160 . 35 TYR CA C 55.2 . 1 161 . 35 TYR HA H 6.04 . 1 162 . 36 VAL N N 115.2 . 1 163 . 36 VAL H H 8.69 . 1 164 . 36 VAL C C 175.5 . 1 165 . 36 VAL CA C 60.9 . 1 166 . 36 VAL HA H 5.24 . 1 167 . 37 THR N N 114.5 . 1 168 . 37 THR H H 8.94 . 1 169 . 37 THR C C 176.6 . 1 170 . 37 THR CA C 57.5 . 1 171 . 37 THR HA H 6.28 . 1 172 . 38 ASN N N 119.00 . 1 173 . 38 ASN H H 9.05 . 1 174 . 38 ASN C C 175.4 . 1 175 . 38 ASN CA C 54.2 . 1 176 . 38 ASN HA H 4.62 . 1 177 . 39 ARG N N 118.00 . 1 178 . 39 ARG H H 8.12 . 1 179 . 39 ARG C C 176.2 . 1 180 . 39 ARG CA C 55.2 . 1 181 . 39 ARG HA H 4.68 . 1 182 . 40 GLY N N 107.4 . 1 183 . 40 GLY H H 7.87 . 1 184 . 40 GLY C C 174.3 . 1 185 . 40 GLY CA C 45.6 . 1 186 . 40 GLY HA2 H 4.21 . 2 187 . 40 GLY HA3 H 3.82 . 2 188 . 41 ARG N N 117.7 . 1 189 . 41 ARG H H 7.2 . 1 190 . 41 ARG C C 175.1 . 1 191 . 41 ARG CA C 56.3 . 1 192 . 41 ARG HA H 4.71 . 1 193 . 42 GLN N N 117.7 . 1 194 . 42 GLN H H 8.5 . 1 195 . 42 GLN C C 173.8 . 1 196 . 42 GLN CA C 54.9 . 1 197 . 42 GLN HA H 5.22 . 1 198 . 43 LYS N N 123.2 . 1 199 . 43 LYS H H 7.77 . 1 200 . 43 LYS C C 172.7 . 1 201 . 43 LYS CA C 56.5 . 1 202 . 43 LYS HA H 4.23 . 1 203 . 44 VAL N N 123.1 . 1 204 . 44 VAL H H 8.15 . 1 205 . 44 VAL C C 174.5 . 1 206 . 44 VAL CA C 60.8 . 1 207 . 44 VAL HA H 4.9 . 1 208 . 45 VAL N N 123.6 . 1 209 . 45 VAL H H 9.26 . 1 210 . 45 VAL C C 174.4 . 1 211 . 45 VAL CA C 59.7 . 1 212 . 45 VAL HA H 4.69 . 1 213 . 46 THR N N 117.9 . 1 214 . 46 THR H H 8.41 . 1 215 . 46 THR C C 173.8 . 1 216 . 46 THR CA C 62.00 . 1 217 . 46 THR HA H 4.96 . 1 218 . 47 LEU N N 127.7 . 1 219 . 47 LEU H H 8.92 . 1 220 . 47 LEU C C 174.9 . 1 221 . 47 LEU CA C 53.8 . 1 222 . 47 LEU HA H 4.78 . 1 223 . 48 THR N N 111.3 . 1 224 . 48 THR H H 8.13 . 1 225 . 48 THR C C 173.5 . 1 226 . 48 THR CA C 60.2 . 1 227 . 48 THR HA H 4.67 . 1 228 . 49 ASP N N 121.9 . 1 229 . 49 ASP H H 8.57 . 1 230 . 49 ASP C C 174.9 . 1 231 . 49 ASP CA C 55.00 . 1 232 . 49 ASP HA H 4.32 . 1 233 . 50 THR N N 114.4 . 1 234 . 50 THR H H 8.91 . 1 235 . 50 THR C C 173.6 . 1 236 . 50 THR CA C 59.8 . 1 237 . 50 THR HA H 4.88 . 1 238 . 51 THR N N 108.9 . 1 239 . 51 THR H H 8.18 . 1 240 . 51 THR C C 174.9 . 1 241 . 51 THR CA C 58.6 . 1 242 . 51 THR HA H 4.63 . 1 243 . 52 ASN N N 118.5 . 1 244 . 52 ASN H H 8.14 . 1 245 . 52 ASN C C 177.00 . 1 246 . 52 ASN CA C 57.8 . 1 247 . 52 ASN HA H 4.15 . 1 248 . 53 GLN N N 118.1 . 1 249 . 53 GLN H H 8.59 . 1 250 . 53 GLN C C 177.7 . 1 251 . 53 GLN CA C 59.9 . 1 252 . 53 GLN HA H 3.74 . 1 253 . 54 LYS N N 116.7 . 1 254 . 54 LYS H H 7.44 . 1 255 . 54 LYS C C 179.4 . 1 256 . 54 LYS CA C 60.6 . 1 257 . 54 LYS HA H 3.88 . 1 258 . 55 THR N N 111.5 . 1 259 . 55 THR H H 8.21 . 1 260 . 55 THR C C 176.6 . 1 261 . 55 THR CA C 66.7 . 1 262 . 55 THR HA H 3.79 . 1 263 . 56 GLU N N 121.3 . 1 264 . 56 GLU H H 7.79 . 1 265 . 56 GLU C C 179.8 . 1 266 . 56 GLU CA C 59.6 . 1 267 . 56 GLU HA H 3.94 . 1 268 . 57 LEU N N 117.6 . 1 269 . 57 LEU H H 7.53 . 1 270 . 57 LEU C C 178.6 . 1 271 . 57 LEU CA C 57.5 . 1 272 . 57 LEU HA H 4.06 . 1 273 . 58 GLN N N 120.4 . 1 274 . 58 GLN H H 8.9 . 1 275 . 58 GLN C C 177.7 . 1 276 . 58 GLN CA C 58.6 . 1 277 . 58 GLN HA H 4.02 . 1 278 . 59 ALA N N 120.6 . 1 279 . 59 ALA H H 7.93 . 1 280 . 59 ALA C C 178.4 . 1 281 . 59 ALA CA C 55.8 . 1 282 . 59 ALA HA H 3.99 . 1 283 . 60 ILE N N 115.2 . 1 284 . 60 ILE H H 6.91 . 1 285 . 60 ILE C C 176.9 . 1 286 . 60 ILE CA C 65.5 . 1 287 . 60 ILE HA H 3.49 . 1 288 . 61 TYR N N 119.4 . 1 289 . 61 TYR H H 8.17 . 1 290 . 61 TYR C C 176.8 . 1 291 . 61 TYR CA C 61.2 . 1 292 . 61 TYR HA H 4.03 . 1 293 . 62 LEU N N 118.5 . 1 294 . 62 LEU H H 8.51 . 1 295 . 62 LEU C C 177.9 . 1 296 . 62 LEU CA C 57.7 . 1 297 . 62 LEU HA H 3.84 . 1 298 . 63 ALA N N 117.6 . 1 299 . 63 ALA H H 7.24 . 1 300 . 63 ALA C C 179.3 . 1 301 . 63 ALA CA C 53.8 . 1 302 . 63 ALA HA H 3.27 . 1 303 . 64 LEU N N 116.8 . 1 304 . 64 LEU H H 7.72 . 1 305 . 64 LEU C C 177.6 . 1 306 . 64 LEU CA C 57.6 . 1 307 . 64 LEU HA H 3.37 . 1 308 . 65 GLN N N 117.5 . 1 309 . 65 GLN H H 8.21 . 1 310 . 65 GLN C C 178.3 . 1 311 . 65 GLN CA C 59.00 . 1 312 . 65 GLN HA H 3.69 . 1 313 . 66 ASP N N 115.4 . 1 314 . 66 ASP H H 7.45 . 1 315 . 66 ASP C C 175.1 . 1 316 . 66 ASP CA C 54.5 . 1 317 . 66 ASP HA H 4.74 . 1 318 . 67 SER N N 112.9 . 1 319 . 67 SER H H 7.05 . 1 320 . 67 SER C C 175.7 . 1 321 . 67 SER CA C 56.1 . 1 322 . 67 SER HA H 4.54 . 1 323 . 68 GLY N N 104.6 . 1 324 . 68 GLY H H 8.32 . 1 325 . 68 GLY C C 173.8 . 1 326 . 68 GLY CA C 43.8 . 1 327 . 69 LEU N N 117.7 . 1 328 . 69 LEU H H 8.35 . 1 329 . 69 LEU C C 176.4 . 1 330 . 69 LEU CA C 57.6 . 1 331 . 69 LEU HA H 4.07 . 1 332 . 70 GLU N N 115.2 . 1 333 . 70 GLU H H 7.57 . 1 334 . 70 GLU C C 174.8 . 1 335 . 70 GLU CA C 53.7 . 1 336 . 70 GLU HA H 5.83 . 1 337 . 71 VAL N N 119.6 . 1 338 . 71 VAL H H 8.06 . 1 339 . 71 VAL C C 169.9 . 1 340 . 71 VAL CA C 61.1 . 1 341 . 71 VAL HA H 4.64 . 1 342 . 72 ASN N N 122.8 . 1 343 . 72 ASN H H 7.92 . 1 344 . 72 ASN C C 174.00 . 1 345 . 72 ASN CA C 51.8 . 1 346 . 72 ASN HA H 5.93 . 1 347 . 73 ILE N N 125.2 . 1 348 . 73 ILE H H 9.75 . 1 349 . 73 ILE CA C 61.1 . 1 350 . 74 VAL N N 126.2 . 1 351 . 74 VAL H H 8.93 . 1 352 . 74 VAL C C 175.4 . 1 353 . 74 VAL CA C 60.6 . 1 354 . 74 VAL HA H 5.00 . 1 355 . 75 THR N N 120.4 . 1 356 . 75 THR H H 8.76 . 1 357 . 75 THR C C 171.6 . 1 358 . 75 THR CA C 58.1 . 1 359 . 75 THR HA H 5.18 . 1 360 . 77 SER C C 174.8 . 1 361 . 77 SER CA C 56.9 . 1 362 . 77 SER HA H 4.63 . 1 363 . 78 GLN N N 128.6 . 1 364 . 78 GLN H H 8.7 . 1 365 . 78 GLN CA C 58.2 . 1 366 . 78 GLN HA H 3.96 . 1 367 . 79 TYR N N 120.3 . 1 368 . 79 TYR H H 8.4 . 1 369 . 79 TYR C C 176.9 . 1 370 . 79 TYR CA C 60.2 . 1 371 . 79 TYR HA H 4.26 . 1 372 . 80 ALA N N 121.6 . 1 373 . 80 ALA H H 8.4 . 1 374 . 80 ALA C C 178.8 . 1 375 . 80 ALA CA C 54.7 . 1 376 . 80 ALA HA H 3.59 . 1 377 . 81 LEU N N 114.9 . 1 378 . 81 LEU H H 7.54 . 1 379 . 81 LEU C C 178.6 . 1 380 . 81 LEU CA C 57.9 . 1 381 . 81 LEU HA H 3.8 . 1 382 . 82 GLY N N 104.5 . 1 383 . 82 GLY H H 7.9 . 1 384 . 82 GLY C C 176.6 . 1 385 . 82 GLY CA C 46.7 . 1 386 . 82 GLY HA2 H 3.8 . 1 387 . 82 GLY HA3 H 3.8 . 1 388 . 83 ILE N N 120.7 . 1 389 . 83 ILE H H 7.39 . 1 390 . 83 ILE C C 177.3 . 1 391 . 83 ILE CA C 62.9 . 1 392 . 83 ILE HA H 3.84 . 1 393 . 84 ILE N N 117.5 . 1 394 . 84 ILE H H 7.39 . 1 395 . 84 ILE C C 178.00 . 1 396 . 84 ILE CA C 64.2 . 1 397 . 84 ILE HA H 3.65 . 1 398 . 85 GLN N N 116.7 . 1 399 . 85 GLN H H 8.03 . 1 400 . 85 GLN C C 176.2 . 1 401 . 85 GLN CA C 57.4 . 1 402 . 85 GLN HA H 4.42 . 1 403 . 86 ALA N N 121.00 . 1 404 . 86 ALA H H 7.38 . 1 405 . 86 ALA C C 176.4 . 1 406 . 86 ALA CA C 52.5 . 1 407 . 86 ALA HA H 4.35 . 1 408 . 87 GLN N N 115.9 . 1 409 . 87 GLN H H 7.95 . 1 410 . 87 GLN C C 173.1 . 1 411 . 87 GLN CA C 55.00 . 1 412 . 87 GLN HA H 4.4 . 1 413 . 88 PRO C C 176.5 . 1 414 . 88 PRO CA C 63.4 . 1 415 . 88 PRO HA H 4.43 . 1 416 . 89 ASP N N 119.00 . 1 417 . 89 ASP H H 8.37 . 1 418 . 89 ASP C C 176.3 . 1 419 . 89 ASP CA C 54.1 . 1 420 . 89 ASP HA H 4.61 . 1 421 . 90 GLN N N 118.5 . 1 422 . 90 GLN H H 8.21 . 1 423 . 90 GLN C C 175.7 . 1 424 . 90 GLN CA C 56.3 . 1 425 . 90 GLN HA H 4.32 . 1 426 . 91 SER N N 115.5 . 1 427 . 91 SER H H 8.5 . 1 428 . 91 SER C C 174.9 . 1 429 . 91 SER CA C 59.00 . 1 430 . 91 SER HA H 4.4 . 1 431 . 92 GLU N N 122.2 . 1 432 . 92 GLU H H 8.34 . 1 433 . 92 GLU C C 176.3 . 1 434 . 92 GLU CA C 56.6 . 1 435 . 92 GLU HA H 4.39 . 1 436 . 93 SER N N 114.4 . 1 437 . 93 SER H H 7.98 . 1 438 . 93 SER C C 175.1 . 1 439 . 93 SER CA C 58.5 . 1 440 . 93 SER HA H 4.31 . 1 441 . 94 GLU N N 126.7 . 1 442 . 94 GLU H H 8.76 . 1 443 . 94 GLU C C 178.00 . 1 444 . 94 GLU CA C 59.6 . 1 445 . 94 GLU HA H 4.1 . 1 446 . 95 LEU N N 120.00 . 1 447 . 95 LEU H H 7.84 . 1 448 . 95 LEU C C 178.5 . 1 449 . 95 LEU CA C 57.4 . 1 450 . 95 LEU HA H 4.1 . 1 451 . 96 VAL N N 117.9 . 1 452 . 96 VAL H H 7.68 . 1 453 . 96 VAL C C 177.4 . 1 454 . 96 VAL CA C 67.6 . 1 455 . 96 VAL HA H 3.37 . 1 456 . 97 ASN N N 117.2 . 1 457 . 97 ASN H H 8.00 . 1 458 . 97 ASN C C 178.1 . 1 459 . 97 ASN CA C 56.8 . 1 460 . 97 ASN HA H 4.4 . 1 461 . 98 GLN N N 119.9 . 1 462 . 98 GLN H H 8.07 . 1 463 . 98 GLN C C 179.2 . 1 464 . 98 GLN CA C 59.1 . 1 465 . 98 GLN HA H 4.07 . 1 466 . 99 ILE N N 121.7 . 1 467 . 99 ILE H H 8.06 . 1 468 . 99 ILE C C 177.3 . 1 469 . 99 ILE CA C 66.3 . 1 470 . 99 ILE HA H 3.52 . 1 471 . 100 ILE N N 121.3 . 1 472 . 100 ILE H H 8.53 . 1 473 . 100 ILE C C 177.1 . 1 474 . 100 ILE CA C 65.9 . 1 475 . 100 ILE HA H 3.36 . 1 476 . 101 GLU N N 116.7 . 1 477 . 101 GLU H H 7.91 . 1 478 . 101 GLU C C 179.2 . 1 479 . 101 GLU CA C 59.6 . 1 480 . 101 GLU HA H 3.93 . 1 481 . 102 GLN N N 114.5 . 1 482 . 102 GLN H H 7.46 . 1 483 . 102 GLN C C 178.6 . 1 484 . 102 GLN CA C 57.7 . 1 485 . 102 GLN HA H 3.94 . 1 486 . 103 LEU N N 120.9 . 1 487 . 103 LEU H H 8.42 . 1 488 . 103 LEU C C 179.3 . 1 489 . 103 LEU CA C 58.6 . 1 490 . 103 LEU HA H 3.58 . 1 491 . 104 ILE N N 115.3 . 1 492 . 104 ILE H H 7.91 . 1 493 . 104 ILE C C 176.6 . 1 494 . 104 ILE CA C 64.7 . 1 495 . 104 ILE HA H 3.79 . 1 496 . 105 LYS N N 116.6 . 1 497 . 105 LYS H H 6.97 . 1 498 . 105 LYS C C 177.6 . 1 499 . 105 LYS CA C 57.1 . 1 500 . 105 LYS HA H 4.22 . 1 501 . 106 LYS N N 116.5 . 1 502 . 106 LYS H H 7.19 . 1 503 . 106 LYS C C 176.8 . 1 504 . 106 LYS CA C 54.3 . 1 505 . 106 LYS HA H 4.27 . 1 506 . 107 GLU N N 120.8 . 1 507 . 107 GLU H H 9.03 . 1 508 . 107 GLU C C 177.7 . 1 509 . 107 GLU CA C 58.5 . 1 510 . 107 GLU HA H 4.37 . 1 511 . 108 LYS N N 114.8 . 1 512 . 108 LYS H H 7.69 . 1 513 . 108 LYS C C 174.1 . 1 514 . 108 LYS CA C 56.1 . 1 515 . 108 LYS HA H 4.93 . 1 516 . 109 VAL N N 121.2 . 1 517 . 109 VAL H H 9.07 . 1 518 . 109 VAL C C 172.7 . 1 519 . 109 VAL CA C 60.3 . 1 520 . 109 VAL HA H 4.98 . 1 521 . 110 TYR N N 129.6 . 1 522 . 110 TYR H H 8.44 . 1 523 . 110 TYR C C 172.2 . 1 524 . 110 TYR CA C 56.3 . 1 525 . 110 TYR HA H 4.8 . 1 526 . 111 LEU N N 129.1 . 1 527 . 111 LEU H H 7.93 . 1 528 . 111 LEU C C 174.00 . 1 529 . 111 LEU CA C 52.8 . 1 530 . 111 LEU HA H 5.31 . 1 531 . 112 ALA N N 125.1 . 1 532 . 112 ALA H H 8.38 . 1 533 . 112 ALA C C 174.2 . 1 534 . 112 ALA CA C 50.9 . 1 535 . 112 ALA HA H 4.32 . 1 536 . 113 ALA N N 120.8 . 1 537 . 113 ALA H H 8.21 . 1 538 . 113 ALA C C 177.8 . 1 539 . 113 ALA CA C 49.6 . 1 540 . 113 ALA HA H 5.5 . 1 541 . 118 LYS N N 119.4 . 1 542 . 118 LYS H H 7.74 . 1 543 . 118 LYS C C 178.2 . 1 544 . 118 LYS CA C 58.5 . 1 545 . 118 LYS HA H 4.06 . 1 546 . 119 GLY CA C 45.4 . 1 547 . 119 GLY HA2 H 4.03 . 2 548 . 119 GLY HA3 H 3.83 . 2 549 . 120 ILE N N 119.5 . 1 550 . 120 ILE H H 7.87 . 1 551 . 120 ILE C C 176.8 . 1 552 . 120 ILE CA C 60.9 . 1 553 . 120 ILE HA H 4.15 . 1 554 . 121 GLY N N 113.8 . 1 555 . 121 GLY H H 8.66 . 1 556 . 121 GLY C C 175.00 . 1 557 . 121 GLY CA C 45.6 . 1 558 . 121 GLY HA2 H 3.93 . 1 559 . 121 GLY HA3 H 3.93 . 1 560 . 122 GLY N N 108.8 . 1 561 . 122 GLY H H 8.13 . 1 562 . 123 ASN C C 174.2 . 1 563 . 123 ASN CA C 53.8 . 1 564 . 123 ASN HA H 4.61 . 1 565 . 124 GLU N N 120.5 . 1 566 . 124 GLU H H 8.57 . 1 567 . 124 GLU C C 175.6 . 1 568 . 124 GLU CA C 57.00 . 1 569 . 124 GLU HA H 4.24 . 1 570 . 133 GLY N N 110.00 . 1 571 . 133 GLY H H 8.59 . 1 572 . 133 GLY C C 178.00 . 1 573 . 133 GLY CA C 45.2 . 1 574 . 133 GLY HA2 H 3.95 . 2 575 . 133 GLY HA3 H 3.8 . 2 576 . 134 ILE N N 119.7 . 1 577 . 134 ILE H H 8.03 . 1 578 . 134 ILE C C 177.00 . 1 579 . 134 ILE CA C 64.3 . 1 580 . 134 ILE HA H 4.22 . 1 581 . 135 ARG N N 114.00 . 1 582 . 135 ARG H H 7.10 . 1 583 . 135 ARG C C 175.4 . 1 584 . 135 ARG CA C 55.8 . 1 585 . 135 ARG HA H 4.4 . 1 586 . 136 LYS N N 122.7 . 1 587 . 136 LYS H H 8.25 . 1 588 . 136 LYS C C 175.7 . 1 589 . 136 LYS CA C 56.3 . 1 590 . 136 LYS HA H 4.35 . 1 591 . 137 VAL N N 122.3 . 1 592 . 137 VAL H H 8.15 . 1 593 . 137 VAL C C 174.9 . 1 594 . 137 VAL CA C 62.4 . 1 595 . 137 VAL HA H 4.11 . 1 596 . 138 LEU N N 130.6 . 1 597 . 138 LEU H H 7.83 . 1 598 . 138 LEU CA C 56.6 . 1 599 . 138 LEU HA H 4.2 . 1 stop_ save_