data_5931 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Dynamics of the RNase H Domain of HIV-1 Reverse Transcriptase in the Presence of Magnesium and AMP ; _BMRB_accession_number 5931 _BMRB_flat_file_name bmr5931.str _Entry_type original _Submission_date 2003-09-03 _Accession_date 2003-09-04 _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 Pari Koteppa . . 2 Mueller Geoffrey A . 3 DeRose Eugene F . 4 Kirby Thomas W . 5 London Robert E . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 796 "13C chemical shifts" 587 "15N chemical shifts" 150 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-04-07 original author . stop_ _Original_release_date 2004-04-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the RNase H domain of the HIV-1 reverse transciptase in the presence of magnesium. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12534276 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pari Koteppa . . 2 Mueller Geoffrey A . 3 DeRose Eugene F . 4 Kirby Thomas W . 5 London Robert E . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 639 _Page_last 650 _Year 2003 _Details . loop_ _Keyword HIV 'Reverse Transcription' 'RNase H' NMR Relaxation stop_ save_ ################################## # Molecular system description # ################################## save_HIV-1_RNase_H _Saveframe_category molecular_system _Mol_system_name 'RNase H domain of the HIV-1 reverse transcriptase' _Abbreviation_common 'HIV-1 RNase H' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HIV-1 RT, RNase H domain' $Rnase_H Mg $MG AMP $AMP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'Catalyzes the cleavage of the RNA portion of a DNA/RNA hybrid' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Rnase_H _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'HIV-1 RNase H' _Abbreviation_common 'Rnase H' _Molecular_mass 15243 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 138 _Mol_residue_sequence ; MNELYQLEKEPIVGAETFYV DGAANRETKLGKAGYVTNRG RQKVVTLTDTTNQKTELQAI YLALQDSGLEVNIVTDSQYA LGIIQAQPDQSESELVNQII EQLIKKEKVYLAWVPAHKGI 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 TRP 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 2015-01-28 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 4093 RNase_H-HIV-1 100.00 138 99.28 99.28 2.88e-91 BMRB 5347 RNase_H_domain 100.00 138 100.00 100.00 9.03e-93 BMRB 5932 Rnase_H 100.00 138 100.00 100.00 9.03e-93 PDB 1C0T "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Bm+21.1326" 97.10 560 100.00 100.00 3.57e-84 PDB 1C0U "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Bm+50.0934" 97.10 560 100.00 100.00 3.57e-84 PDB 1C1B "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Gca- 186" 97.10 560 100.00 100.00 3.57e-84 PDB 1C1C "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Tnk- 6123" 97.10 560 100.00 100.00 3.57e-84 PDB 1DTQ "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Pett- 1 (pett131a94)" 97.10 560 100.00 100.00 3.57e-84 PDB 1DTT "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Pett- 2 (pett130a94)" 97.10 560 100.00 100.00 3.57e-84 PDB 1EP4 "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With S- 1153" 97.10 560 100.00 100.00 3.57e-84 PDB 1FK9 "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Dmp- 266(Efavirenz)" 85.51 543 99.15 99.15 4.80e-72 PDB 1FKO "Crystal Structure Of Nnrti Resistant K103n Mutant Hiv-1 Reverse Transcriptase In Complex With Dmp-266(Efavirenz)" 85.51 543 99.15 99.15 4.85e-72 PDB 1FKP "Crystal Structure Of Nnrti Resistant K103n Mutant Hiv-1 Reverse Transcriptase In Complex With Nevirapine" 85.51 543 99.15 99.15 4.85e-72 PDB 1JKH "Crystal Structure Of Y181c Mutant Hiv-1 Reverse Transcriptase In Complex With Dmp-266(Efavirenz)" 97.10 560 100.00 100.00 3.35e-84 PDB 1JLA "Crystal Structure Of Y181c Mutant Hiv-1 Reverse Transcriptase In Complex With Tnk-651" 97.10 560 100.00 100.00 3.35e-84 PDB 1JLB "Crystal Structure Of Y181c Mutant Hiv-1 Reverse Transcriptase In Complex With Nevirapine" 97.10 560 100.00 100.00 3.35e-84 PDB 1JLC "Crystal Structure Of Y181c Mutant Hiv-1 Reverse Transcriptase In Complex With Pett-2" 97.10 560 100.00 100.00 3.35e-84 PDB 1JLE "Crystal Structure Of Y188c Mutant Hiv-1 Reverse Transcriptase" 97.10 560 100.00 100.00 3.35e-84 PDB 1JLF "Crystal Structure Of Y188c Mutant Hiv-1 Reverse Transcriptase In Complex With Nevirapine" 97.10 560 100.00 100.00 3.35e-84 PDB 1JLG "Crystal Structure Of Y188c Mutant Hiv-1 Reverse Transcriptase In Complex With Uc-781" 97.10 560 100.00 100.00 3.35e-84 PDB 1JLQ "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With 739w94" 97.10 560 100.00 100.00 3.57e-84 PDB 1KLM "Hiv-1 Reverse Transcriptase Complexed With Bhap U-90152" 97.10 560 100.00 100.00 3.57e-84 PDB 1LW0 "Crystal Structure Of T215y Mutant Hiv-1 Reverse Transcriptase In Complex With Nevirapine" 97.83 560 99.26 99.26 3.65e-84 PDB 1LW2 "Crystal Structure Of T215y Mutant Hiv-1 Reverse Transcriptase In Complex With 1051u91" 97.83 560 99.26 99.26 3.65e-84 PDB 1LWC "Crystal Structure Of M184v Mutant Hiv-1 Reverse Transcriptase In Complex With Nevirapine" 97.10 560 100.00 100.00 3.11e-84 PDB 1LWE "Crystal Structure Of M41lT215Y MUTANT HIV-1 Reverse Transcriptase (Rtmn) In Complex With Nevirapine" 97.10 560 100.00 100.00 3.69e-84 PDB 1LWF "Crystal Structure Of A Mutant Hiv-1 Reverse Transcriptase (rtmq+m184v: M41l/d67n/k70r/m184v/t215y) In Complex With Nevirapine" 97.10 560 100.00 100.00 3.65e-84 PDB 1O1W "Solution Structure Of The Rnase H Domain Of The Hiv-1 Reverse Transcriptase In The Presence Of Magnesium" 100.00 138 100.00 100.00 9.03e-93 PDB 1REV "Hiv-1 Reverse Transcriptase" 97.10 560 100.00 100.00 3.57e-84 PDB 1RT1 "Crystal Structure Of Hiv-1 Reverse Transcriptase Complexed With Mkc-442" 97.10 560 100.00 100.00 3.57e-84 PDB 1RT2 "Crystal Structure Of Hiv-1 Reverse Transcriptase Complexed With Tnk-651" 97.10 560 100.00 100.00 3.57e-84 PDB 1RT3 "Azt Drug Resistant Hiv-1 Reverse Transcriptase Complexed With 1051u91" 97.10 560 100.00 100.00 3.50e-84 PDB 1RT4 "Hiv-1 Reverse Transcriptase Complexed With Uc781" 97.10 560 100.00 100.00 3.57e-84 PDB 1RT5 "Hiv-1 Reverse Transcriptase Complexed With Uc10" 97.10 560 100.00 100.00 3.57e-84 PDB 1RT6 "Hiv-1 Reverse Transcriptase Complexed With Uc38" 97.10 560 100.00 100.00 3.57e-84 PDB 1RT7 "Hiv-1 Reverse Transcriptase Complexed With Uc84" 97.10 560 100.00 100.00 3.57e-84 PDB 1RTH "High Resolution Structures Of Hiv-1 Rt From Four Rt- Inhibitor Complexes" 97.10 560 100.00 100.00 3.57e-84 PDB 1RTI "High Resolution Structures Of Hiv-1 Rt From Four Rt- Inhibitor Complexes" 97.10 560 100.00 100.00 3.57e-84 PDB 1RTJ "Mechanism Of Inhibition Of Hiv-1 Reverse Transcriptase By Non-Nucleoside Inhibitors" 97.10 560 100.00 100.00 3.57e-84 PDB 1S1T "Crystal Structure Of L100i Mutant Hiv-1 Reverse Transcriptase In Complex With Uc-781" 97.83 560 99.26 99.26 3.08e-84 PDB 1S1U "Crystal Structure Of L100i Mutant Hiv-1 Reverse Transcriptase In Complex With Nevirapine" 97.83 560 99.26 99.26 3.08e-84 PDB 1S1V "Crystal Structure Of L100i Mutant Hiv-1 Reverse Transcriptase In Complex With Tnk-651" 97.83 560 99.26 99.26 3.08e-84 PDB 1S1W "Crystal Structure Of V106a Mutant Hiv-1 Reverse Transcriptase In Complex With Uc-781" 97.10 560 100.00 100.00 3.14e-84 PDB 1S1X "Crystal Structure Of V108i Mutant Hiv-1 Reverse Transcriptase In Complex With Nevirapine" 97.10 560 100.00 100.00 3.57e-84 PDB 1TKT "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Gw426318" 97.10 560 100.00 100.00 3.57e-84 PDB 1TKX "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Gw490745" 97.10 560 100.00 100.00 3.57e-84 PDB 1TKZ "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Gw429576" 97.10 560 100.00 100.00 3.57e-84 PDB 1TL1 "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Gw451211" 97.10 560 100.00 100.00 3.57e-84 PDB 1TL3 "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Gw450557" 97.10 560 100.00 100.00 3.57e-84 PDB 1VRT "High Resolution Structures Of Hiv-1 Rt From Four Rt- Inhibitor Complexes" 97.10 560 100.00 100.00 3.57e-84 PDB 1VRU "High Resolution Structures Of Hiv-1 Rt From Four Rt- Inhibitor Complexes" 97.10 560 100.00 100.00 3.57e-84 PDB 2HND "Crystal Structure Of K101e Mutant Hiv-1 Reverse Transcriptase In Complex With Nevirapine" 81.16 534 99.11 99.11 6.27e-67 PDB 2HNY "Crystal Structure Of E138k Mutant Hiv-1 Reverse Transcriptase In Complex With Nevirapine" 81.16 534 99.11 99.11 5.29e-67 PDB 2HNZ "Crystal Structure Of E138k Mutant Hiv-1 Reverse Transcriptase In Complex With Pett-2" 81.16 534 99.11 99.11 5.29e-67 PDB 2JLE "Novel Indazole Nnrtis Created Using Molecular Template Hybridization Based On Crystallographic Overlays" 97.10 566 100.00 100.00 4.68e-84 PDB 2OPP "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Gw420867x" 86.96 542 99.17 99.17 7.60e-74 PDB 2OPQ "Crystal Structure Of L100i Mutant Hiv-1 Reverse Transcriptase In Complex With Gw420867x" 81.16 534 99.11 99.11 5.41e-67 PDB 2OPR "Crystal Structure Of K101e Mutant Hiv-1 Reverse Transcriptase In Complex With Gw420867x" 89.13 547 99.19 99.19 8.84e-76 PDB 2OPS "Crystal Structure Of Y188c Mutant Hiv-1 Reverse Transcriptase In Complex With Gw420867x" 85.51 542 99.15 99.15 4.45e-72 PDB 2RF2 "Hiv Reverse Transcriptase In Complex With Inhibitor 7e (Nnrti)" 97.10 563 100.00 100.00 3.67e-84 PDB 2RKI "Crystal Structure Of Hiv-1 Reverse Transcriptase (Rt) In Complex With A Triazole Derived Nnrti" 97.10 560 100.00 100.00 3.54e-84 PDB 2WOM "Crystal Structure Of Uk-453061 Bound To Hiv-1 Reverse Transcriptase (k103n)" 97.10 560 100.00 100.00 3.57e-84 PDB 2WON "Crystal Structure Of Uk-453061 Bound To Hiv-1 Reverse Transcriptase (Wild-Type)." 97.10 560 100.00 100.00 3.54e-84 PDB 2YNF "Hiv-1 Reverse Transcriptase Y188l Mutant In Complex With Inhibitor Gsk560" 97.10 563 100.00 100.00 3.45e-84 PDB 2YNG "Hiv-1 Reverse Transcriptase In Complex With Inhibitor Gsk560" 97.10 563 100.00 100.00 3.67e-84 PDB 2YNH "Hiv-1 Reverse Transcriptase In Complex With Inhibitor Gsk500" 97.10 563 100.00 100.00 3.67e-84 PDB 2YNI "Hiv-1 Reverse Transcriptase In Complex With Inhibitor Gsk952" 97.10 563 100.00 100.00 3.67e-84 PDB 3BGR "Crystal Structure Of K103nY181C MUTANT HIV-1 Reverse Transcriptase (Rt) In Complex With Tmc278 (Rilpivirine), A Non-Nucleoside " 93.48 557 96.90 99.22 3.56e-78 PDB 3C6T "Crystal Structure Of Hiv Reverse Transcriptase In Complex With Inhibitor 14" 97.10 563 100.00 100.00 3.67e-84 PDB 3C6U "Crystal Structure Of Hiv Reverse Transcriptase In Complex With Inhibitor 22" 97.10 563 100.00 100.00 3.67e-84 PDB 3DI6 "Hiv-1 Rt With Pyridazinone Non-Nucleoside Inhibitor" 97.10 561 100.00 100.00 3.58e-84 PDB 3DLE "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Gf128590." 97.10 560 100.00 100.00 3.57e-84 PDB 3DLG "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Gw564511." 97.10 560 100.00 100.00 3.57e-84 PDB 3DM2 "Crystal Structure Of Hiv-1 K103n Mutant Reverse Transcriptase In Complex With Gw564511." 97.10 560 100.00 100.00 3.81e-84 PDB 3DMJ "Crystal Structure Of Hiv-1 V106a And Y181c Mutant Reverse Transcriptase In Complex With Gw564511" 97.10 560 100.00 100.00 3.39e-84 PDB 3DOK "Crystal Structure Of K103n Mutant Hiv-1 Reverse Transcriptase In Complex With Gw678248" 97.10 560 100.00 100.00 3.81e-84 PDB 3DOL "Crystal Structure Of L100i Mutant Hiv-1 Reverse Transcriptase In Complex With Gw695634" 97.83 560 99.26 99.26 3.08e-84 PDB 3DRP "Hiv Reverse Transcriptase In Complex With Inhibitor R8e" 97.10 563 100.00 100.00 3.67e-84 PDB 3DRR "Hiv Reverse Transcriptase Y181c Mutant In Complex With Inhibitor R8e" 97.10 563 100.00 100.00 3.41e-84 PDB 3DRS "Hiv Reverse Transcriptase K103n Mutant In Complex With Inhibitor R8d" 97.10 563 100.00 100.00 3.48e-84 PDB 3DYA "Hiv-1 Rt With Non-Nucleoside Inhibitor Annulated Pyrazole 1" 97.10 561 100.00 100.00 3.58e-84 PDB 3E01 "Hiv-Rt With Non-Nucleoside Inhibitor Annulated Pyrazole 2" 97.10 561 100.00 100.00 3.58e-84 PDB 3FFI "Hiv-1 Rt With Pyridone Non-Nucleoside Inhibitor" 97.10 561 100.00 100.00 3.29e-84 PDB 3I0R "Crystal Structure Of Hiv Reverse Transcriptase In Complex With Inhibitor 3" 97.10 563 100.00 100.00 3.67e-84 PDB 3I0S "Crystal Structure Of Hiv Reverse Transcriptase In Complex With Inhibitor 7" 97.10 563 100.00 100.00 3.67e-84 PDB 3KJV "Hiv-1 Reverse Transcriptase In Complex With Dna" 97.10 560 100.00 100.00 3.54e-84 PDB 3KK1 "Hiv-1 Reverse Transcriptase-Dna Complex With Nuceotide Inhibitor Gs- 9148-Diphosphate Bound In Nucleotide Site" 97.10 560 100.00 100.00 3.54e-84 PDB 3KK2 "Hiv-1 Reverse Transcriptase-Dna Complex With Datp Bound In The Nucleotide Binding Site" 97.10 560 100.00 100.00 3.54e-84 PDB 3KK3 "Hiv-1 Reverse Transcriptase-Dna Complex With Gs-9148 Terminated Primer" 97.10 560 100.00 100.00 3.54e-84 PDB 3KLE "Crystal Structure Of Azt-Resistant Hiv-1 Reverse Transcriptase Crosslinked To A Dsdna With A Bound Excision Product, Aztppppa" 97.10 562 97.01 99.25 1.53e-81 PDB 3KLG "Crystal Structure Of Azt-Resistant Hiv-1 Reverse Transcriptase Crosslinked To Pre-Translocation Aztmp-Terminated Dna (Complex N" 97.10 562 97.01 99.25 1.53e-81 PDB 3KLI "Crystal Structure Of Unliganded Azt-Resistant Hiv-1 Reverse Transcriptase" 97.10 562 97.01 99.25 1.53e-81 PDB 3LAK "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With N1-Heterocycle Pyrimidinedione Non-Nucleoside Inhibitor" 97.10 560 100.00 100.00 3.54e-84 PDB 3LAL "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With N1-Ethyl Pyrimidinedione Non-Nucleoside Inhibitor" 97.10 560 100.00 100.00 3.54e-84 PDB 3LAM "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With N1-Propyl Pyrimidinedione Non-Nucleoside Inhibitor" 97.10 560 100.00 100.00 3.54e-84 PDB 3LAN "Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With N1-Butyl Pyrimidinedione Non-Nucleoside Inhibitor" 97.10 560 100.00 100.00 3.54e-84 PDB 3LP0 "Hiv-1 Reverse Transcriptase With Inhibitor" 97.10 563 100.00 100.00 3.48e-84 PDB 3LP1 "Hiv-1 Reverse Transcriptase With Inhibitor" 97.10 563 100.00 100.00 3.48e-84 PDB 3LP2 "Hiv-1 Reverse Transcriptase With Inhibitor" 97.10 563 100.00 100.00 3.48e-84 PDB 3M8P "Hiv-1 Rt With Nnrti Tmc-125" 97.10 561 100.00 100.00 3.58e-84 PDB 3M8Q "Hiv-1 Rt With Aminopyrimidine Nnrti" 97.10 561 100.00 100.00 3.58e-84 PDB 3MEC "Hiv-1 Reverse Transcriptase In Complex With Tmc125" 97.10 560 100.00 100.00 3.54e-84 PDB 3MED "Hiv-1 K103n Reverse Transcriptase In Complex With Tmc125" 97.10 560 100.00 100.00 3.57e-84 PDB 3MEE "Hiv-1 Reverse Transcriptase In Complex With Tmc278" 97.10 560 100.00 100.00 3.54e-84 PDB 3MEG "Hiv-1 K103n Reverse Transcriptase In Complex With Tmc278" 97.10 560 100.00 100.00 3.57e-84 PDB 3NBP "Hiv-1 Reverse Transcriptase With Aminopyrimidine Inhibitor 2" 97.10 561 100.00 100.00 3.58e-84 PDB 3QIP "Structure Of Hiv-1 Reverse Transcriptase In Complex With An Rnase H Inhibitor And Nevirapine" 97.10 560 100.00 100.00 3.54e-84 PDB 3T19 "Crystal Structure Of Hiv-1 Reverse Transcriptase (Wild Type) In Complex With Inhibitor M05" 97.10 563 100.00 100.00 3.67e-84 PDB 3T1A "Crystal Structure Of Hiv-1 Reverse Transcriptase (K103n Mutant) In Complex With Inhibitor M05" 97.10 563 100.00 100.00 3.48e-84 PDB 3TAM "Crystal Structure Of Hiv-1 Reverse Transcriptase (K103n Mutant) In Complex With Inhibitor M06" 97.10 563 100.00 100.00 3.48e-84 PDB 4B3O "Structures Of Hiv-1 Rt And Rna-dna Complex Reveal A Unique Rt Conformation And Substrate Interface" 97.10 560 97.01 100.00 8.11e-82 PDB 4I2Q "Crystal Structure Of K103n/y181c Mutant Of Hiv-1 Reverse Transcriptase In Complex With Rilpivirine (tmc278) Analogue" 93.48 557 96.90 99.22 3.56e-78 PDB 4I7F "Hiv-1 Reverse Transcriptase In Complex With A Phosphonate Analog Of Nevirapine" 97.10 560 100.00 100.00 3.54e-84 PDB 4KV8 "Crystal Structure Of Hiv Rt In Complex With Bilr0355bs" 97.10 564 100.00 100.00 3.34e-84 PDB 4NCG "Discovery Of Doravirine, An Orally Bioavailable Non-nucleoside Reverse Transcriptase Inhibitor Potent Against A Wide Range Of R" 97.10 563 100.00 100.00 3.67e-84 PDB 4QAG "Structure Of A Dihydroxycoumarin Active-site Inhibitor In Complex With The Rnase H Domain Of Hiv-1 Reverse Transcriptase" 94.93 133 96.95 99.24 2.38e-84 DBJ BAA12997 "Pol [Human immunodeficiency virus 1]" 97.10 1015 97.76 100.00 1.93e-79 DBJ BAH96515 "Pol [Human immunodeficiency virus 1]" 97.10 1003 97.01 98.51 1.46e-78 DBJ BAH96524 "Pol [Human immunodeficiency virus 1]" 97.10 1003 97.01 98.51 1.36e-78 GB AAA93161 "reverse transcriptase/RNaseH, partial [Human immunodeficiency virus 1]" 97.10 566 100.00 100.00 5.20e-84 GB AAA93162 "reverse transcriptase/RNaseH, partial [Human immunodeficiency virus 1]" 97.10 566 97.01 100.00 3.17e-81 GB AAA93165 "reverse transcriptase/RNaseH, partial [Human immunodeficiency virus 1]" 97.10 566 97.01 100.00 3.04e-81 GB AAB05599 "pol polyprotein, partial [Human immunodeficiency virus 1]" 97.10 1003 97.01 100.00 1.71e-78 GB AAB50259 "pol polyprotein (NH2-terminus uncertain) [Human immunodeficiency virus 1]" 97.10 912 100.00 100.00 3.44e-81 PIR GNVWLV "HIV-1 retropepsin (EC 3.4.23.16) - human immunodeficiency virus type 1 (isolate LAV-1a)" 97.10 1003 97.76 100.00 5.95e-79 REF NP_057849 "Gag-Pol [Human immunodeficiency virus 1]" 97.10 1435 100.00 100.00 2.61e-80 REF NP_705927 "reverse transcriptase [Human immunodeficiency virus 1]" 97.10 560 100.00 100.00 3.54e-84 REF NP_789740 "Pol [Human immunodeficiency virus 1]" 97.10 995 100.00 100.00 6.05e-81 REF YP_001856242 "reverse transcriptase [Human immunodeficiency virus 1]" 97.10 560 100.00 100.00 3.54e-84 SP P03367 "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " 97.10 1447 97.76 100.00 2.20e-78 SP P04585 "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " 97.10 1435 100.00 100.00 2.61e-80 stop_ save_ ############# # Ligands # ############# save_MG _Saveframe_category ligand _Mol_type non-polymer _Name_common "MG (MAGNESIUM ION)" _BMRB_code . _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 13 15:56:56 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_AMP _Saveframe_category ligand _Mol_type non-polymer _Name_common "AMP (ADENOSINE MONOPHOSPHATE)" _BMRB_code . _PDB_code AMP _Molecular_mass 347.221 _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 13 15:58:36 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN61 HN61 H . 0 . ? HN62 HN62 H . 0 . ? H2 H2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING P O5' ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? SING C6 N6 ? ? DOUB C6 N1 ? ? SING N6 HN61 ? ? SING N6 HN62 ? ? SING N1 C2 ? ? DOUB C2 N3 ? ? SING C2 H2 ? ? SING N3 C4 ? ? 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 _Details $Rnase_H . . viruses . . . 'HIV-1 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 $Rnase_H 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Rnase_H 1.1 mM 1.0 1.1 . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label $sample_1 save_ save_(H)C(CO)NH_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '(H)C(CO)NH TOCSY' _Sample_label $sample_1 save_ save_(HB)CB(CGCD)HD_8 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $sample_1 save_ save_(HB)CB(CGCDCE)HE_9 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label $sample_1 save_ save_CN-NOESY_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'CN-NOESY HSQC' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details 'Sequential assignments were made primarily from the HNCACB and CBCA(CO)NH experiments' save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details 'Sequential assignments were made primarily from the HNCACB and CBCA(CO)NH experiments' save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details 'Sequential assignments were made primarily from the HNCACB and CBCA(CO)NH experiments' save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details 'Sequential assignments were made primarily from the HNCACB and CBCA(CO)NH experiments' save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details 'Sequential assignments were made primarily from the HNCACB and CBCA(CO)NH experiments' save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _BMRB_pulse_sequence_accession_number . _Details 'Sequential assignments were made primarily from the HNCACB and CBCA(CO)NH experiments' save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '(H)C(CO)NH TOCSY' _BMRB_pulse_sequence_accession_number . _Details 'Sequential assignments were made primarily from the HNCACB and CBCA(CO)NH experiments' save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _BMRB_pulse_sequence_accession_number . _Details 'Sequential assignments were made primarily from the HNCACB and CBCA(CO)NH experiments' save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _BMRB_pulse_sequence_accession_number . _Details 'Sequential assignments were made primarily from the HNCACB and CBCA(CO)NH experiments' save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'CN-NOESY HSQC' _BMRB_pulse_sequence_accession_number . _Details 'Sequential assignments were made primarily from the HNCACB and CBCA(CO)NH experiments' save_ ####################### # Sample conditions # ####################### save_Exp-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.01 n/a temperature 298 0.25 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 $sample_1 stop_ _Sample_conditions_label $Exp-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'HIV-1 RT, RNase H domain' _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 CA C 53.793 . 1 2 . 2 ASN HA H 4.685 . 1 3 . 2 ASN CB C 38.561 . 1 4 . 2 ASN HB3 H 2.820 . 2 5 . 2 ASN HB2 H 2.864 . 2 6 . 2 ASN ND2 N 112.269 . 1 7 . 2 ASN HD21 H 6.823 . 2 8 . 2 ASN HD22 H 7.562 . 2 9 . 2 ASN C C 174.407 . 1 10 . 3 GLU N N 120.839 . 1 11 . 3 GLU H H 8.611 . 1 12 . 3 GLU CA C 57.162 . 1 13 . 3 GLU HA H 4.245 . 1 14 . 3 GLU CB C 29.864 . 1 15 . 3 GLU HB3 H 1.902 . 2 16 . 3 GLU HB2 H 2.022 . 2 17 . 3 GLU CG C 31.119 . 1 18 . 3 GLU HG3 H 2.322 . 1 19 . 3 GLU HG2 H 2.322 . 1 20 . 3 GLU C C 176.575 . 1 21 . 4 LEU N N 122.020 . 1 22 . 4 LEU H H 8.535 . 1 23 . 4 LEU CA C 55.906 . 1 24 . 4 LEU HA H 4.313 . 1 25 . 4 LEU CB C 43.020 . 1 26 . 4 LEU HB3 H 1.533 . 2 27 . 4 LEU HB2 H 1.632 . 2 28 . 4 LEU CG C 27.146 . 1 29 . 4 LEU HG H 1.672 . 1 30 . 4 LEU CD1 C 25.287 . 1 31 . 4 LEU HD1 H 0.926 . 1 32 . 4 LEU CD2 C 25.287 . 1 33 . 4 LEU HD2 H 0.926 . 1 34 . 4 LEU C C 176.376 . 1 35 . 5 TYR N N 114.687 . 1 36 . 5 TYR H H 7.387 . 1 37 . 5 TYR CA C 55.945 . 1 38 . 5 TYR HA H 4.703 . 1 39 . 5 TYR CB C 39.710 . 1 40 . 5 TYR HB3 H 2.908 . 1 41 . 5 TYR HB2 H 2.908 . 1 42 . 5 TYR CD1 C 133.317 . 1 43 . 5 TYR HD1 H 6.688 . 1 44 . 5 TYR CE1 C 118.432 . 1 45 . 5 TYR HE1 H 6.700 . 1 46 . 5 TYR CE2 C 118.432 . 1 47 . 5 TYR HE2 H 6.700 . 1 48 . 5 TYR CD2 C 133.317 . 1 49 . 5 TYR HD2 H 6.688 . 1 50 . 5 TYR C C 173.416 . 1 51 . 6 GLN N N 119.750 . 1 52 . 6 GLN H H 8.627 . 1 53 . 6 GLN CA C 54.670 . 1 54 . 6 GLN HA H 4.610 . 1 55 . 6 GLN CB C 31.094 . 1 56 . 6 GLN HB3 H 1.988 . 2 57 . 6 GLN HB2 H 2.066 . 2 58 . 6 GLN CG C 33.817 . 1 59 . 6 GLN HG3 H 2.326 . 1 60 . 6 GLN HG2 H 2.326 . 1 61 . 6 GLN NE2 N 112.958 . 1 62 . 6 GLN HE21 H 6.780 . 2 63 . 6 GLN HE22 H 7.639 . 2 64 . 6 GLN C C 174.845 . 1 65 . 7 LEU N N 124.354 . 1 66 . 7 LEU H H 8.647 . 1 67 . 7 LEU CA C 54.229 . 1 68 . 7 LEU HA H 4.971 . 1 69 . 7 LEU CB C 42.165 . 1 70 . 7 LEU HB3 H 1.629 . 2 71 . 7 LEU HB2 H 1.751 . 2 72 . 7 LEU CG C 26.060 . 1 73 . 7 LEU HG H 1.533 . 1 74 . 7 LEU CD1 C 23.225 . 2 75 . 7 LEU HD1 H 0.884 . 4 76 . 7 LEU CD2 C 23.138 . 2 77 . 7 LEU HD2 H 1.044 . 2 78 . 7 LEU C C 178.184 . 1 79 . 8 GLU N N 121.524 . 1 80 . 8 GLU H H 9.128 . 1 81 . 8 GLU CA C 55.709 . 1 82 . 8 GLU HA H 4.363 . 1 83 . 8 GLU CB C 31.093 . 1 84 . 8 GLU HB3 H 2.065 . 1 85 . 8 GLU HB2 H 2.065 . 1 86 . 8 GLU CG C 36.774 . 1 87 . 8 GLU HG3 H 2.354 . 1 88 . 8 GLU HG2 H 2.354 . 1 89 . 8 GLU C C 177.036 . 1 90 . 9 LYS N N 119.432 . 1 91 . 9 LYS H H 8.914 . 1 92 . 9 LYS CA C 57.175 . 1 93 . 9 LYS HA H 4.510 . 1 94 . 9 LYS CB C 33.496 . 1 95 . 9 LYS HB3 H 1.930 . 1 96 . 9 LYS HB2 H 1.930 . 1 97 . 9 LYS CG C 25.299 . 1 98 . 9 LYS HG3 H 1.639 . 1 99 . 9 LYS HG2 H 1.639 . 1 100 . 9 LYS CD C 28.993 . 1 101 . 9 LYS HD3 H 1.804 . 1 102 . 9 LYS HD2 H 1.804 . 1 103 . 9 LYS CE C 42.328 . 1 104 . 9 LYS HE3 H 3.123 . 1 105 . 9 LYS HE2 H 3.123 . 1 106 . 9 LYS C C 176.126 . 1 107 . 10 GLU N N 117.453 . 1 108 . 10 GLU H H 7.591 . 1 109 . 10 GLU CA C 53.162 . 1 110 . 10 GLU HA H 4.567 . 1 111 . 10 GLU CB C 30.827 . 1 112 . 10 GLU HB3 H 2.038 . 2 113 . 10 GLU HB2 H 2.156 . 2 114 . 11 PRO CA C 62.132 . 1 115 . 11 PRO HA H 4.428 . 1 116 . 11 PRO CB C 31.378 . 1 117 . 11 PRO HB3 H 1.413 . 2 118 . 11 PRO HB2 H 1.667 . 2 119 . 11 PRO CG C 26.923 . 1 120 . 11 PRO HG3 H 1.460 . 1 121 . 11 PRO HG2 H 1.460 . 1 122 . 11 PRO CD C 49.611 . 1 123 . 11 PRO HD3 H 3.147 . 2 124 . 11 PRO HD2 H 3.399 . 2 125 . 11 PRO C C 175.853 . 1 126 . 12 ILE N N 124.830 . 1 127 . 12 ILE H H 9.388 . 1 128 . 12 ILE CA C 61.105 . 1 129 . 12 ILE HA H 3.917 . 1 130 . 12 ILE CB C 38.674 . 1 131 . 12 ILE HB H 1.556 . 1 132 . 12 ILE CG1 C 28.127 . 2 133 . 12 ILE HG13 H 1.545 . 9 134 . 12 ILE HG12 H 1.545 . 1 135 . 12 ILE CD1 C 16.958 . 1 136 . 12 ILE HD1 H 0.738 . 1 137 . 12 ILE CG2 C 19.690 . 2 138 . 12 ILE HG2 H 0.803 . 4 139 . 12 ILE C C 178.356 . 1 140 . 13 VAL N N 132.145 . 1 141 . 13 VAL H H 8.701 . 1 142 . 13 VAL CA C 65.101 . 1 143 . 13 VAL HA H 3.682 . 1 144 . 13 VAL CB C 31.363 . 1 145 . 13 VAL HB H 1.965 . 1 146 . 13 VAL CG2 C 21.899 . 2 147 . 13 VAL HG2 H 1.026 . 4 148 . 13 VAL CG1 C 20.766 . 2 149 . 13 VAL HG1 H 0.925 . 4 150 . 13 VAL C C 177.543 . 1 151 . 14 GLY N N 114.966 . 1 152 . 14 GLY H H 8.853 . 1 153 . 14 GLY CA C 45.296 . 1 154 . 14 GLY HA3 H 4.128 . 2 155 . 14 GLY HA2 H 3.746 . 2 156 . 14 GLY C C 173.507 . 1 157 . 15 ALA N N 121.842 . 1 158 . 15 ALA H H 7.069 . 1 159 . 15 ALA CA C 50.769 . 1 160 . 15 ALA HA H 4.595 . 1 161 . 15 ALA CB C 19.378 . 1 162 . 15 ALA HB H 1.237 . 1 163 . 15 ALA C C 176.619 . 1 164 . 16 GLU N N 125.846 . 1 165 . 16 GLU H H 9.019 . 1 166 . 16 GLU CA C 57.821 . 1 167 . 16 GLU HA H 4.184 . 1 168 . 16 GLU CB C 31.093 . 1 169 . 16 GLU HB3 H 2.065 . 2 170 . 16 GLU HB2 H 1.985 . 2 171 . 16 GLU CG C 37.034 . 1 172 . 16 GLU HG3 H 2.300 . 2 173 . 16 GLU HG2 H 2.119 . 2 174 . 16 GLU C C 174.875 . 1 175 . 17 THR N N 121.910 . 1 176 . 17 THR H H 8.619 . 1 177 . 17 THR CA C 61.079 . 1 178 . 17 THR HA H 4.994 . 1 179 . 17 THR CB C 70.602 . 1 180 . 17 THR HB H 3.884 . 1 181 . 17 THR CG2 C 21.199 . 1 182 . 17 THR HG2 H 0.675 . 1 183 . 17 THR C C 172.851 . 1 184 . 18 PHE N N 127.372 . 1 185 . 18 PHE H H 9.437 . 1 186 . 18 PHE CA C 56.017 . 1 187 . 18 PHE HA H 4.378 . 1 188 . 18 PHE CB C 41.382 . 1 189 . 18 PHE HB3 H 2.210 . 2 190 . 18 PHE HB2 H 3.139 . 2 191 . 18 PHE C C 173.049 . 1 192 . 19 TYR N N 124.902 . 1 193 . 19 TYR H H 9.281 . 1 194 . 19 TYR CA C 57.309 . 1 195 . 19 TYR HA H 5.087 . 1 196 . 19 TYR CB C 37.183 . 1 197 . 19 TYR HB3 H 3.091 . 2 198 . 19 TYR HB2 H 3.159 . 2 199 . 19 TYR CD1 C 131.991 . 1 200 . 19 TYR HD1 H 6.858 . 1 201 . 19 TYR CE1 C 117.855 . 1 202 . 19 TYR HE1 H 6.681 . 1 203 . 19 TYR CE2 C 117.855 . 1 204 . 19 TYR HE2 H 6.681 . 1 205 . 19 TYR CD2 C 131.991 . 1 206 . 19 TYR HD2 H 6.858 . 1 207 . 19 TYR C C 176.252 . 1 208 . 20 VAL N N 115.670 . 1 209 . 20 VAL H H 8.447 . 1 210 . 20 VAL CA C 58.992 . 1 211 . 20 VAL HA H 5.651 . 1 212 . 20 VAL CB C 33.437 . 1 213 . 20 VAL HB H 2.114 . 1 214 . 20 VAL CG2 C 23.771 . 2 215 . 20 VAL HG2 H 1.050 . 4 216 . 20 VAL CG1 C 19.576 . 2 217 . 20 VAL HG1 H 1.065 . 4 218 . 20 VAL C C 175.547 . 1 219 . 21 ASP N N 119.918 . 1 220 . 21 ASP H H 8.701 . 1 221 . 21 ASP CA C 53.762 . 1 222 . 21 ASP HA H 5.177 . 1 223 . 21 ASP CB C 45.199 . 1 224 . 21 ASP HB3 H 1.550 . 1 225 . 21 ASP HB2 H 1.550 . 1 226 . 21 ASP C C 172.937 . 1 227 . 22 GLY N N 108.624 . 1 228 . 22 GLY H H 8.405 . 1 229 . 22 GLY CA C 45.411 . 1 230 . 22 GLY HA3 H 3.599 . 2 231 . 22 GLY HA2 H 4.806 . 2 232 . 22 GLY C C 171.280 . 1 233 . 23 ALA N N 124.138 . 1 234 . 23 ALA H H 8.711 . 1 235 . 23 ALA CA C 52.390 . 1 236 . 23 ALA HA H 4.708 . 1 237 . 23 ALA CB C 22.870 . 1 238 . 23 ALA HB H 1.354 . 1 239 . 23 ALA C C 175.145 . 1 240 . 24 ALA N N 120.391 . 1 241 . 24 ALA H H 8.496 . 1 242 . 24 ALA CA C 50.532 . 1 243 . 24 ALA HA H 5.127 . 1 244 . 24 ALA CB C 22.210 . 1 245 . 24 ALA HB H 0.994 . 1 246 . 24 ALA C C 175.389 . 1 247 . 25 ASN N N 121.344 . 1 248 . 25 ASN H H 8.656 . 1 249 . 25 ASN CA C 52.573 . 1 250 . 25 ASN HA H 4.892 . 1 251 . 25 ASN CB C 40.512 . 1 252 . 25 ASN HB3 H 2.774 . 2 253 . 25 ASN HB2 H 3.250 . 2 254 . 25 ASN ND2 N 113.867 . 1 255 . 25 ASN HD21 H 7.351 . 2 256 . 25 ASN HD22 H 7.883 . 2 257 . 25 ASN C C 176.772 . 1 258 . 26 ARG N N 127.650 . 1 259 . 26 ARG H H 9.146 . 1 260 . 26 ARG CA C 58.825 . 1 261 . 26 ARG HA H 4.165 . 1 262 . 26 ARG CB C 30.415 . 1 263 . 26 ARG HB3 H 1.972 . 1 264 . 26 ARG HB2 H 1.972 . 1 265 . 26 ARG CG C 27.396 . 1 266 . 26 ARG HG3 H 1.768 . 1 267 . 26 ARG HG2 H 1.768 . 1 268 . 26 ARG CD C 43.526 . 1 269 . 26 ARG HD3 H 3.294 . 1 270 . 26 ARG HD2 H 3.294 . 1 271 . 26 ARG C C 176.709 . 1 272 . 27 GLU N N 117.775 . 1 273 . 27 GLU H H 8.477 . 1 274 . 27 GLU CA C 58.884 . 1 275 . 27 GLU HA H 4.334 . 1 276 . 27 GLU CB C 30.104 . 1 277 . 27 GLU HB3 H 2.203 . 2 278 . 27 GLU HB2 H 2.296 . 2 279 . 27 GLU CG C 36.774 . 1 280 . 27 GLU HG3 H 2.354 . 1 281 . 27 GLU HG2 H 2.354 . 1 282 . 27 GLU C C 178.365 . 1 283 . 28 THR N N 108.051 . 1 284 . 28 THR H H 8.114 . 1 285 . 28 THR CA C 61.959 . 1 286 . 28 THR HA H 4.354 . 1 287 . 28 THR CB C 70.208 . 1 288 . 28 THR HB H 4.422 . 1 289 . 28 THR CG2 C 21.543 . 1 290 . 28 THR HG2 H 1.262 . 1 291 . 28 THR C C 176.104 . 1 292 . 29 LYS N N 115.778 . 1 293 . 29 LYS H H 8.163 . 1 294 . 29 LYS CA C 58.037 . 1 295 . 29 LYS HA H 3.909 . 1 296 . 29 LYS CB C 29.248 . 1 297 . 29 LYS HB3 H 2.395 . 1 298 . 29 LYS HB2 H 2.395 . 1 299 . 29 LYS CG C 25.217 . 1 300 . 29 LYS HG3 H 1.396 . 2 301 . 29 LYS HG2 H 1.445 . 2 302 . 29 LYS CD C 28.280 . 1 303 . 29 LYS HD3 H 1.744 . 1 304 . 29 LYS HD2 H 1.744 . 1 305 . 29 LYS CE C 42.468 . 1 306 . 29 LYS HE3 H 3.009 . 1 307 . 29 LYS HE2 H 3.009 . 1 308 . 29 LYS C C 173.598 . 1 309 . 30 LEU N N 118.714 . 1 310 . 30 LEU H H 7.513 . 1 311 . 30 LEU CA C 54.357 . 1 312 . 30 LEU HA H 4.865 . 1 313 . 30 LEU CB C 43.964 . 1 314 . 30 LEU HB3 H 1.611 . 1 315 . 30 LEU HB2 H 1.611 . 1 316 . 30 LEU CG C 27.146 . 1 317 . 30 LEU HG H 1.672 . 1 318 . 30 LEU CD1 C 24.967 . 1 319 . 30 LEU HD1 H 0.966 . 4 320 . 30 LEU CD2 C 24.967 . 1 321 . 30 LEU HD2 H 0.966 . 1 322 . 30 LEU C C 177.166 . 1 323 . 31 GLY N N 109.358 . 1 324 . 31 GLY H H 8.878 . 1 325 . 31 GLY CA C 45.400 . 1 326 . 31 GLY HA3 H 5.034 . 2 327 . 31 GLY HA2 H 3.661 . 2 328 . 31 GLY C C 171.627 . 1 329 . 32 LYS N N 118.965 . 1 330 . 32 LYS H H 8.981 . 1 331 . 32 LYS CA C 55.002 . 1 332 . 32 LYS HA H 5.542 . 1 333 . 32 LYS CB C 38.674 . 1 334 . 32 LYS HB3 H 1.556 . 1 335 . 32 LYS HB2 H 1.556 . 1 336 . 32 LYS CG C 26.042 . 1 337 . 32 LYS HG3 H 1.436 . 1 338 . 32 LYS HG2 H 1.436 . 1 339 . 32 LYS CD C 29.644 . 1 340 . 32 LYS HD3 H 1.624 . 2 341 . 32 LYS HD2 H 1.687 . 2 342 . 32 LYS CE C 38.910 . 1 343 . 32 LYS HE3 H 2.789 . 2 344 . 32 LYS HE2 H 2.880 . 2 345 . 33 ALA N N 121.431 . 1 346 . 33 ALA H H 8.541 . 1 347 . 33 ALA CA C 50.226 . 1 348 . 33 ALA HA H 5.302 . 1 349 . 33 ALA CB C 23.598 . 1 350 . 33 ALA HB H 1.336 . 1 351 . 33 ALA C C 175.716 . 1 352 . 34 GLY N N 106.340 . 1 353 . 34 GLY H H 8.769 . 1 354 . 34 GLY CA C 46.876 . 1 355 . 34 GLY HA3 H 4.378 . 2 356 . 34 GLY HA2 H 4.399 . 2 357 . 34 GLY C C 170.682 . 1 358 . 35 TYR N N 111.364 . 1 359 . 35 TYR H H 8.544 . 1 360 . 35 TYR CA C 55.418 . 1 361 . 35 TYR HA H 6.036 . 1 362 . 35 TYR CB C 43.370 . 1 363 . 35 TYR HB3 H 3.033 . 1 364 . 35 TYR HB2 H 3.033 . 1 365 . 35 TYR CD1 C 134.518 . 1 366 . 35 TYR HD1 H 6.586 . 1 367 . 35 TYR CD2 C 134.518 . 1 368 . 35 TYR HD2 H 6.586 . 1 369 . 35 TYR C C 174.366 . 1 370 . 36 VAL N N 115.402 . 1 371 . 36 VAL H H 8.718 . 1 372 . 36 VAL CA C 61.083 . 1 373 . 36 VAL HA H 5.248 . 1 374 . 36 VAL CB C 36.033 . 1 375 . 36 VAL HB H 2.167 . 1 376 . 36 VAL CG2 C 21.569 . 1 377 . 36 VAL HG2 H 1.049 . 4 378 . 36 VAL CG1 C 21.569 . 1 379 . 36 VAL HG1 H 1.049 . 1 380 . 36 VAL C C 175.773 . 1 381 . 37 THR N N 114.855 . 1 382 . 37 THR H H 8.999 . 1 383 . 37 THR CA C 57.630 . 1 384 . 37 THR HA H 6.295 . 1 385 . 37 THR CB C 73.035 . 1 386 . 37 THR HB H 4.229 . 1 387 . 37 THR CG2 C 20.751 . 1 388 . 37 THR HG2 H 0.008 . 1 389 . 37 THR C C 176.803 . 1 390 . 38 ASN N N 119.288 . 1 391 . 38 ASN H H 9.116 . 1 392 . 38 ASN CA C 54.295 . 1 393 . 38 ASN HA H 4.615 . 1 394 . 38 ASN CB C 37.641 . 1 395 . 38 ASN HB3 H 3.029 . 2 396 . 38 ASN HB2 H 3.498 . 2 397 . 38 ASN ND2 N 114.861 . 1 398 . 38 ASN HD21 H 7.357 . 2 399 . 38 ASN HD22 H 7.831 . 2 400 . 38 ASN C C 175.634 . 1 401 . 39 ARG N N 118.279 . 1 402 . 39 ARG H H 8.176 . 1 403 . 39 ARG CA C 55.327 . 1 404 . 39 ARG HA H 4.682 . 1 405 . 39 ARG CB C 30.136 . 1 406 . 39 ARG HB3 H 1.733 . 1 407 . 39 ARG HB2 H 1.733 . 1 408 . 39 ARG CG C 27.823 . 1 409 . 39 ARG HG3 H 1.676 . 1 410 . 39 ARG HG2 H 1.676 . 1 411 . 39 ARG CD C 43.828 . 1 412 . 39 ARG HD3 H 2.936 . 2 413 . 39 ARG HD2 H 3.243 . 2 414 . 39 ARG C C 176.323 . 1 415 . 40 GLY N N 107.704 . 1 416 . 40 GLY H H 7.932 . 1 417 . 40 GLY CA C 45.770 . 1 418 . 40 GLY HA3 H 3.847 . 2 419 . 40 GLY HA2 H 4.229 . 2 420 . 40 GLY C C 174.416 . 1 421 . 41 ARG N N 118.036 . 1 422 . 41 ARG H H 7.263 . 1 423 . 41 ARG CA C 56.454 . 1 424 . 41 ARG HA H 4.766 . 1 425 . 41 ARG CB C 32.138 . 1 426 . 41 ARG HB3 H 1.903 . 2 427 . 41 ARG HB2 H 2.014 . 2 428 . 41 ARG CG C 27.342 . 1 429 . 41 ARG HG3 H 1.619 . 1 430 . 41 ARG HG2 H 1.619 . 1 431 . 41 ARG CD C 45.086 . 1 432 . 41 ARG HD3 H 3.371 . 2 433 . 41 ARG HD2 H 3.408 . 2 434 . 41 ARG C C 175.293 . 1 435 . 42 GLN N N 117.857 . 1 436 . 42 GLN H H 8.559 . 1 437 . 42 GLN CA C 54.949 . 1 438 . 42 GLN HA H 5.239 . 1 439 . 42 GLN CB C 33.165 . 1 440 . 42 GLN HB3 H 2.116 . 1 441 . 42 GLN HB2 H 2.116 . 1 442 . 42 GLN CG C 33.127 . 1 443 . 42 GLN HG3 H 2.299 . 1 444 . 42 GLN HG2 H 2.299 . 1 445 . 42 GLN NE2 N 111.025 . 1 446 . 42 GLN HE21 H 6.702 . 2 447 . 42 GLN HE22 H 7.429 . 2 448 . 42 GLN C C 173.979 . 1 449 . 43 LYS N N 123.236 . 1 450 . 43 LYS H H 7.840 . 1 451 . 43 LYS CA C 56.409 . 1 452 . 43 LYS HA H 4.367 . 1 453 . 43 LYS CB C 34.917 . 1 454 . 43 LYS HB3 H 1.789 . 1 455 . 43 LYS HB2 H 1.789 . 1 456 . 43 LYS CG C 24.841 . 1 457 . 43 LYS HG3 H 1.417 . 1 458 . 43 LYS HG2 H 1.417 . 1 459 . 43 LYS CD C 29.226 . 1 460 . 43 LYS HD3 H 1.467 . 1 461 . 43 LYS HD2 H 1.467 . 1 462 . 43 LYS CE C 42.204 . 1 463 . 43 LYS HE3 H 3.014 . 1 464 . 43 LYS HE2 H 3.014 . 1 465 . 43 LYS C C 172.907 . 1 466 . 44 VAL N N 123.202 . 1 467 . 44 VAL H H 8.216 . 1 468 . 44 VAL CA C 60.844 . 1 469 . 44 VAL HA H 4.928 . 1 470 . 44 VAL CB C 35.311 . 1 471 . 44 VAL HB H 1.897 . 1 472 . 44 VAL CG2 C 20.858 . 2 473 . 44 VAL HG2 H 0.875 . 4 474 . 44 VAL CG1 C 22.246 . 2 475 . 44 VAL HG1 H 0.892 . 4 476 . 44 VAL C C 174.652 . 1 477 . 45 VAL N N 123.688 . 1 478 . 45 VAL H H 9.294 . 1 479 . 45 VAL CA C 59.693 . 1 480 . 45 VAL HA H 4.749 . 1 481 . 45 VAL CB C 34.920 . 1 482 . 45 VAL HB H 2.206 . 1 483 . 45 VAL CG2 C 20.082 . 2 484 . 45 VAL HG2 H 0.973 . 4 485 . 45 VAL CG1 C 21.335 . 2 486 . 45 VAL HG1 H 0.969 . 4 487 . 45 VAL C C 174.585 . 1 488 . 46 THR N N 118.210 . 1 489 . 46 THR H H 8.463 . 1 490 . 46 THR CA C 62.044 . 1 491 . 46 THR HA H 4.993 . 1 492 . 46 THR CB C 69.863 . 1 493 . 46 THR HB H 4.086 . 1 494 . 46 THR CG2 C 21.859 . 1 495 . 46 THR HG2 H 1.269 . 1 496 . 46 THR C C 173.982 . 1 497 . 47 LEU N N 127.849 . 1 498 . 47 LEU H H 8.981 . 1 499 . 47 LEU CA C 53.833 . 1 500 . 47 LEU HA H 4.885 . 1 501 . 47 LEU CB C 45.572 . 1 502 . 47 LEU HB3 H 1.268 . 2 503 . 47 LEU HB2 H 1.625 . 2 504 . 47 LEU CG C 26.923 . 1 505 . 47 LEU HG H 1.555 . 1 506 . 47 LEU CD1 C 23.821 . 2 507 . 47 LEU HD1 H 0.882 . 4 508 . 47 LEU CD2 C 26.845 . 2 509 . 47 LEU HD2 H 0.806 . 4 510 . 47 LEU C C 175.110 . 1 511 . 48 THR N N 111.619 . 1 512 . 48 THR H H 8.170 . 1 513 . 48 THR CA C 60.315 . 1 514 . 48 THR HA H 4.691 . 1 515 . 48 THR CB C 70.901 . 1 516 . 48 THR HB H 4.183 . 1 517 . 48 THR CG2 C 22.023 . 1 518 . 48 THR HG2 H 1.218 . 1 519 . 48 THR C C 173.655 . 1 520 . 49 ASP N N 122.122 . 1 521 . 49 ASP H H 8.632 . 1 522 . 49 ASP CA C 55.152 . 1 523 . 49 ASP HA H 4.352 . 1 524 . 49 ASP CB C 39.733 . 1 525 . 49 ASP HB3 H 2.489 . 2 526 . 49 ASP HB2 H 3.034 . 2 527 . 49 ASP C C 175.097 . 1 528 . 50 THR N N 114.855 . 1 529 . 50 THR H H 8.999 . 1 530 . 50 THR CA C 59.702 . 1 531 . 50 THR HA H 4.909 . 1 532 . 50 THR CB C 70.394 . 1 533 . 50 THR HB H 3.615 . 1 534 . 50 THR CG2 C 19.293 . 1 535 . 50 THR HG2 H 0.810 . 1 536 . 50 THR C C 173.745 . 1 537 . 51 THR N N 109.331 . 1 538 . 51 THR H H 8.257 . 1 539 . 51 THR CA C 58.632 . 1 540 . 51 THR HA H 4.651 . 1 541 . 51 THR CB C 73.099 . 1 542 . 51 THR HB H 3.242 . 1 543 . 51 THR CG2 C 22.023 . 1 544 . 51 THR HG2 H 1.218 . 1 545 . 51 THR C C 174.978 . 1 546 . 52 ASN N N 121.954 . 1 547 . 52 ASN H H 9.252 . 1 548 . 52 ASN CA C 57.821 . 1 549 . 52 ASN HA H 4.184 . 1 550 . 52 ASN CB C 38.561 . 1 551 . 52 ASN HB3 H 2.820 . 2 552 . 52 ASN HB2 H 2.864 . 2 553 . 52 ASN ND2 N 113.949 . 1 554 . 52 ASN HD21 H 6.987 . 2 555 . 52 ASN HD22 H 7.796 . 2 556 . 52 ASN C C 177.276 . 1 557 . 53 GLN N N 118.514 . 1 558 . 53 GLN H H 8.595 . 1 559 . 53 GLN CA C 60.000 . 1 560 . 53 GLN HA H 3.741 . 1 561 . 53 GLN CB C 28.331 . 1 562 . 53 GLN HB3 H 1.742 . 1 563 . 53 GLN HB2 H 1.742 . 1 564 . 53 GLN CG C 34.371 . 1 565 . 53 GLN HG3 H 1.918 . 1 566 . 53 GLN HG2 H 1.918 . 1 567 . 53 GLN NE2 N 111.299 . 1 568 . 53 GLN HE21 H 6.673 . 2 569 . 53 GLN HE22 H 7.044 . 2 570 . 53 GLN C C 177.726 . 1 571 . 54 LYS N N 117.066 . 1 572 . 54 LYS H H 7.485 . 1 573 . 54 LYS CA C 60.468 . 1 574 . 54 LYS HA H 3.933 . 1 575 . 54 LYS CB C 32.596 . 1 576 . 54 LYS HB3 H 1.881 . 1 577 . 54 LYS HB2 H 1.881 . 1 578 . 54 LYS CG C 26.967 . 1 579 . 54 LYS HG3 H 1.365 . 1 580 . 54 LYS HG2 H 1.365 . 1 581 . 54 LYS CD C 29.854 . 1 582 . 54 LYS HD3 H 1.770 . 2 583 . 54 LYS HD2 H 1.902 . 2 584 . 54 LYS CE C 42.328 . 1 585 . 54 LYS HE3 H 3.123 . 1 586 . 54 LYS HE2 H 3.123 . 1 587 . 54 LYS C C 179.738 . 1 588 . 55 THR N N 111.525 . 1 589 . 55 THR H H 8.315 . 1 590 . 55 THR CA C 66.638 . 1 591 . 55 THR HA H 3.819 . 1 592 . 55 THR CB C 68.376 . 1 593 . 55 THR HB H 4.117 . 1 594 . 55 THR CG2 C 24.145 . 1 595 . 55 THR HG2 H 1.233 . 1 596 . 55 THR C C 176.833 . 1 597 . 56 GLU N N 121.851 . 1 598 . 56 GLU H H 7.817 . 1 599 . 56 GLU CA C 59.661 . 1 600 . 56 GLU HA H 4.045 . 1 601 . 56 GLU CB C 28.823 . 1 602 . 56 GLU HB3 H 2.086 . 1 603 . 56 GLU HB2 H 2.086 . 1 604 . 56 GLU CG C 35.764 . 1 605 . 56 GLU HG3 H 2.636 . 2 606 . 56 GLU HG2 H 2.722 . 2 607 . 56 GLU C C 179.986 . 1 608 . 57 LEU N N 118.064 . 1 609 . 57 LEU H H 7.614 . 1 610 . 57 LEU CA C 57.660 . 1 611 . 57 LEU HA H 4.102 . 1 612 . 57 LEU CB C 42.359 . 1 613 . 57 LEU HB3 H 1.964 . 2 614 . 57 LEU HB2 H 2.116 . 2 615 . 57 LEU CG C 26.376 . 1 616 . 57 LEU HG H 1.282 . 1 617 . 57 LEU CD1 C 22.294 . 2 618 . 57 LEU HD1 H 0.756 . 4 619 . 57 LEU CD2 C 22.246 . 2 620 . 57 LEU HD2 H 0.914 . 2 621 . 57 LEU C C 178.953 . 1 622 . 58 GLN N N 120.614 . 1 623 . 58 GLN H H 8.982 . 1 624 . 58 GLN CA C 58.759 . 1 625 . 58 GLN HA H 4.045 . 1 626 . 58 GLN CB C 27.337 . 1 627 . 58 GLN HB3 H 2.297 . 1 628 . 58 GLN HB2 H 2.297 . 1 629 . 58 GLN CG C 33.817 . 1 630 . 58 GLN HG3 H 2.326 . 1 631 . 58 GLN HG2 H 2.326 . 1 632 . 58 GLN NE2 N 108.646 . 1 633 . 58 GLN HE21 H 6.743 . 2 634 . 58 GLN HE22 H 6.833 . 2 635 . 58 GLN C C 177.905 . 1 636 . 59 ALA N N 120.869 . 1 637 . 59 ALA H H 8.057 . 1 638 . 59 ALA CA C 55.970 . 1 639 . 59 ALA HA H 4.018 . 1 640 . 59 ALA CB C 19.099 . 1 641 . 59 ALA HB H 1.807 . 1 642 . 59 ALA C C 178.616 . 1 643 . 60 ILE N N 115.417 . 1 644 . 60 ILE H H 7.014 . 1 645 . 60 ILE CA C 65.476 . 1 646 . 60 ILE HA H 3.542 . 1 647 . 60 ILE CB C 38.054 . 1 648 . 60 ILE HB H 2.118 . 1 649 . 60 ILE CG1 C 30.071 . 2 650 . 60 ILE HG13 H 2.091 . 9 651 . 60 ILE HG12 H 2.296 . 9 652 . 60 ILE CD1 C 13.812 . 1 653 . 60 ILE HD1 H 0.870 . 1 654 . 60 ILE CG2 C 16.722 . 2 655 . 60 ILE HG2 H 0.818 . 4 656 . 60 ILE C C 177.095 . 1 657 . 61 TYR N N 119.786 . 1 658 . 61 TYR H H 8.265 . 1 659 . 61 TYR CA C 61.392 . 1 660 . 61 TYR HA H 4.059 . 1 661 . 61 TYR CB C 37.909 . 1 662 . 61 TYR HB3 H 2.831 . 2 663 . 61 TYR HB2 H 2.948 . 2 664 . 61 TYR CD1 C 133.021 . 1 665 . 61 TYR HD1 H 7.015 . 1 666 . 61 TYR CD2 C 133.021 . 1 667 . 61 TYR HD2 H 7.015 . 1 668 . 61 TYR C C 176.960 . 1 669 . 62 LEU N N 118.748 . 1 670 . 62 LEU H H 8.572 . 1 671 . 62 LEU CA C 57.838 . 1 672 . 62 LEU HA H 3.880 . 1 673 . 62 LEU CB C 42.662 . 1 674 . 62 LEU HB3 H 1.651 . 2 675 . 62 LEU HB2 H 2.070 . 2 676 . 62 LEU CG C 26.730 . 1 677 . 62 LEU HG H 2.038 . 1 678 . 62 LEU CD1 C 25.574 . 2 679 . 62 LEU HD1 H 0.882 . 4 680 . 62 LEU CD2 C 23.778 . 2 681 . 62 LEU HD2 H 0.919 . 4 682 . 62 LEU C C 178.027 . 1 683 . 63 ALA N N 118.017 . 1 684 . 63 ALA H H 7.346 . 1 685 . 63 ALA CA C 53.925 . 1 686 . 63 ALA HA H 3.299 . 1 687 . 63 ALA CB C 19.285 . 1 688 . 63 ALA HB H 0.905 . 1 689 . 63 ALA C C 179.402 . 1 690 . 64 LEU N N 117.052 . 1 691 . 64 LEU H H 7.830 . 1 692 . 64 LEU CA C 57.697 . 1 693 . 64 LEU HA H 3.422 . 1 694 . 64 LEU CB C 41.560 . 1 695 . 64 LEU HB3 H 1.940 . 1 696 . 64 LEU HB2 H 1.940 . 1 697 . 64 LEU CG C 28.671 . 1 698 . 64 LEU HG H 1.816 . 1 699 . 64 LEU CD1 C 26.452 . 2 700 . 64 LEU HD1 H 0.853 . 4 701 . 64 LEU CD2 C 24.027 . 2 702 . 64 LEU HD2 H 0.800 . 4 703 . 64 LEU C C 173.876 . 1 704 . 65 GLN N N 117.950 . 1 705 . 65 GLN H H 8.291 . 1 706 . 65 GLN CA C 59.069 . 1 707 . 65 GLN HA H 3.716 . 1 708 . 65 GLN CB C 29.854 . 1 709 . 65 GLN HB3 H 1.770 . 2 710 . 65 GLN HB2 H 1.902 . 2 711 . 65 GLN CG C 34.371 . 1 712 . 65 GLN HG3 H 1.918 . 2 713 . 65 GLN NE2 N 110.738 . 1 714 . 65 GLN HE21 H 6.565 . 2 715 . 65 GLN HE22 H 6.745 . 2 716 . 65 GLN C C 178.332 . 1 717 . 66 ASP N N 115.772 . 1 718 . 66 ASP H H 7.515 . 1 719 . 66 ASP CA C 54.656 . 1 720 . 66 ASP HA H 4.733 . 1 721 . 66 ASP CB C 39.486 . 1 722 . 66 ASP HB3 H 2.582 . 2 723 . 66 ASP HB2 H 3.047 . 2 724 . 66 ASP C C 175.191 . 1 725 . 67 SER N N 113.277 . 1 726 . 67 SER H H 7.113 . 1 727 . 67 SER CA C 56.182 . 1 728 . 67 SER HA H 4.562 . 1 729 . 67 SER CB C 67.589 . 1 730 . 67 SER HB3 H 3.539 . 2 731 . 67 SER HB2 H 3.722 . 2 732 . 67 SER C C 175.877 . 1 733 . 68 GLY N N 105.154 . 1 734 . 68 GLY H H 8.375 . 1 735 . 68 GLY CA C 44.031 . 1 736 . 68 GLY HA3 H 3.932 . 2 737 . 68 GLY HA2 H 4.453 . 2 738 . 68 GLY C C 173.959 . 1 739 . 69 LEU N N 118.115 . 1 740 . 69 LEU H H 8.412 . 1 741 . 69 LEU CA C 57.660 . 1 742 . 69 LEU HA H 4.102 . 1 743 . 69 LEU CB C 42.906 . 1 744 . 69 LEU HB3 H 1.919 . 1 745 . 69 LEU HB2 H 1.919 . 1 746 . 69 LEU CG C 27.354 . 1 747 . 69 LEU HG H 1.865 . 1 748 . 69 LEU CD1 C 25.472 . 2 749 . 69 LEU HD1 H 1.042 . 4 750 . 69 LEU CD2 C 23.138 . 2 751 . 69 LEU HD2 H 1.043 . 4 752 . 69 LEU C C 176.559 . 1 753 . 70 GLU N N 115.718 . 1 754 . 70 GLU H H 7.648 . 1 755 . 70 GLU CA C 53.840 . 1 756 . 70 GLU HA H 5.813 . 1 757 . 70 GLU CB C 32.162 . 1 758 . 70 GLU HB3 H 2.120 . 1 759 . 70 GLU HB2 H 2.120 . 1 760 . 70 GLU CG C 36.041 . 1 761 . 70 GLU HG3 H 2.284 . 1 762 . 70 GLU HG2 H 2.284 . 1 763 . 70 GLU C C 174.987 . 1 764 . 71 VAL N N 119.663 . 1 765 . 71 VAL H H 8.137 . 1 766 . 71 VAL CA C 61.272 . 1 767 . 71 VAL HA H 4.727 . 1 768 . 71 VAL CB C 34.872 . 1 769 . 71 VAL HB H 2.078 . 1 770 . 71 VAL CG2 C 18.909 . 2 771 . 71 VAL HG2 H 0.800 . 4 772 . 71 VAL CG1 C 23.225 . 2 773 . 71 VAL HG1 H 0.884 . 4 774 . 71 VAL C C 170.229 . 1 775 . 72 ASN N N 123.220 . 1 776 . 72 ASN H H 7.957 . 1 777 . 72 ASN CA C 51.905 . 1 778 . 72 ASN HA H 5.969 . 1 779 . 72 ASN CB C 41.764 . 1 780 . 72 ASN HB3 H 2.521 . 2 781 . 72 ASN HB2 H 3.251 . 2 782 . 72 ASN ND2 N 112.434 . 1 783 . 72 ASN HD21 H 6.346 . 2 784 . 72 ASN HD22 H 7.226 . 2 785 . 72 ASN C C 174.269 . 1 786 . 73 ILE N N 125.081 . 1 787 . 73 ILE H H 9.789 . 1 788 . 73 ILE CA C 60.844 . 1 789 . 73 ILE HA H 4.928 . 1 790 . 73 ILE CB C 40.858 . 1 791 . 73 ILE HB H 1.701 . 1 792 . 73 ILE CG1 C 28.804 . 2 793 . 73 ILE HG13 H 0.750 . 9 794 . 73 ILE HG12 H 0.750 . 1 795 . 73 ILE CD1 C 14.032 . 1 796 . 73 ILE HD1 H 0.530 . 1 797 . 73 ILE CG2 C 18.217 . 2 798 . 73 ILE HG2 H 0.760 . 4 799 . 73 ILE C C 172.962 . 1 800 . 74 VAL N N 126.872 . 1 801 . 74 VAL H H 9.019 . 1 802 . 74 VAL CA C 60.844 . 1 803 . 74 VAL HA H 4.928 . 1 804 . 74 VAL CB C 33.822 . 1 805 . 74 VAL HB H 1.842 . 1 806 . 74 VAL CG2 C 20.060 . 2 807 . 74 VAL HG2 H 0.741 . 4 808 . 74 VAL CG1 C 22.210 . 2 809 . 74 VAL HG1 H 0.994 . 4 810 . 74 VAL C C 175.262 . 1 811 . 75 THR N N 121.194 . 1 812 . 75 THR H H 8.920 . 1 813 . 75 THR CA C 58.271 . 1 814 . 75 THR HA H 5.181 . 1 815 . 75 THR CB C 70.208 . 1 816 . 75 THR HB H 4.422 . 1 817 . 75 THR CG2 C 19.873 . 1 818 . 75 THR HG2 H 1.248 . 1 819 . 75 THR C C 171.161 . 1 820 . 76 ASP N N 123.890 . 1 821 . 76 ASP H H 8.420 . 1 822 . 76 ASP CA C 53.146 . 1 823 . 76 ASP HA H 5.363 . 1 824 . 76 ASP CB C 41.097 . 1 825 . 76 ASP HB3 H 3.168 . 1 826 . 76 ASP HB2 H 3.168 . 1 827 . 76 ASP C C 177.794 . 1 828 . 77 SER N N 116.808 . 1 829 . 77 SER H H 8.739 . 1 830 . 77 SER CA C 56.769 . 1 831 . 77 SER HA H 4.857 . 1 832 . 77 SER CB C 62.809 . 1 833 . 77 SER HB3 H 3.895 . 1 834 . 77 SER HB2 H 3.895 . 1 835 . 77 SER C C 175.086 . 1 836 . 78 GLN N N 130.322 . 1 837 . 78 GLN H H 8.950 . 1 838 . 78 GLN CA C 58.789 . 1 839 . 78 GLN HA H 3.602 . 1 840 . 78 GLN CB C 28.125 . 1 841 . 78 GLN HB3 H 1.623 . 2 842 . 78 GLN HB2 H 1.728 . 2 843 . 78 GLN CG C 33.616 . 1 844 . 78 GLN HG3 H 1.629 . 1 845 . 78 GLN HG2 H 1.629 . 1 846 . 78 GLN NE2 N 111.014 . 1 847 . 78 GLN HE21 H 6.489 . 1 848 . 78 GLN HE22 H 6.489 . 1 849 . 78 GLN C C 178.692 . 1 850 . 79 TYR N N 120.788 . 1 851 . 79 TYR H H 8.374 . 1 852 . 79 TYR CA C 60.448 . 1 853 . 79 TYR HA H 4.169 . 1 854 . 79 TYR CB C 38.762 . 1 855 . 79 TYR HB3 H 3.214 . 1 856 . 79 TYR HB2 H 3.214 . 1 857 . 79 TYR CD1 C 133.566 . 2 858 . 79 TYR HD1 H 7.089 . 2 859 . 79 TYR CE1 C 118.257 . 2 860 . 79 TYR HE1 H 6.821 . 2 861 . 79 TYR C C 177.090 . 1 862 . 80 ALA N N 121.498 . 1 863 . 80 ALA H H 8.442 . 1 864 . 80 ALA CA C 54.653 . 1 865 . 80 ALA HA H 3.625 . 1 866 . 80 ALA CB C 18.732 . 1 867 . 80 ALA HB H 1.390 . 1 868 . 80 ALA C C 178.654 . 1 869 . 81 LEU N N 115.535 . 1 870 . 81 LEU H H 7.476 . 1 871 . 81 LEU CA C 58.035 . 1 872 . 81 LEU HA H 3.800 . 1 873 . 81 LEU CB C 41.750 . 1 874 . 81 LEU HB3 H 1.472 . 2 875 . 81 LEU HB2 H 1.613 . 2 876 . 81 LEU CG C 26.968 . 1 877 . 81 LEU HG H 1.507 . 1 878 . 81 LEU CD1 C 24.598 . 2 879 . 81 LEU HD1 H 0.741 . 4 880 . 81 LEU CD2 C 24.670 . 1 881 . 81 LEU HD2 H 0.815 . 2 882 . 81 LEU C C 178.598 . 1 883 . 82 GLY N N 104.832 . 1 884 . 82 GLY H H 7.923 . 1 885 . 82 GLY CA C 46.944 . 1 886 . 82 GLY HA3 H 3.761 . 2 887 . 82 GLY HA2 H 3.796 . 2 888 . 82 GLY C C 176.621 . 1 889 . 83 ILE N N 120.933 . 1 890 . 83 ILE H H 7.399 . 1 891 . 83 ILE CA C 62.873 . 1 892 . 83 ILE HA H 3.818 . 1 893 . 83 ILE CB C 37.432 . 1 894 . 83 ILE HB H 1.715 . 1 895 . 83 ILE CG1 C 29.119 . 2 896 . 83 ILE HG13 H 1.056 . 9 897 . 83 ILE HG12 H 1.056 . 1 898 . 83 ILE CD1 C 12.115 . 1 899 . 83 ILE HD1 H 0.622 . 1 900 . 83 ILE CG2 C 17.879 . 2 901 . 83 ILE HG2 H 0.755 . 4 902 . 83 ILE C C 177.537 . 1 903 . 84 ILE N N 118.021 . 1 904 . 84 ILE H H 7.479 . 1 905 . 84 ILE CA C 64.191 . 1 906 . 84 ILE HA H 3.661 . 1 907 . 84 ILE CB C 37.878 . 1 908 . 84 ILE HB H 1.809 . 1 909 . 84 ILE CG1 C 24.445 . 2 910 . 84 ILE HG13 H 1.060 . 1 911 . 84 ILE HG12 H 1.060 . 1 912 . 84 ILE CD1 C 13.645 . 1 913 . 84 ILE HD1 H 0.764 . 1 914 . 84 ILE CG2 C 18.105 . 2 915 . 84 ILE HG2 H 0.858 . 4 916 . 84 ILE C C 178.481 . 1 917 . 85 GLN N N 117.613 . 1 918 . 85 GLN H H 8.331 . 1 919 . 85 GLN CA C 57.821 . 1 920 . 85 GLN HA H 4.184 . 1 921 . 85 GLN CB C 28.823 . 1 922 . 85 GLN HB3 H 2.086 . 1 923 . 85 GLN HB2 H 2.086 . 1 924 . 85 GLN CG C 34.597 . 1 925 . 85 GLN HG3 H 2.319 . 2 926 . 85 GLN HG2 H 2.498 . 2 927 . 85 GLN NE2 N 111.107 . 1 928 . 85 GLN HE21 H 6.799 . 2 929 . 85 GLN HE22 H 7.304 . 2 930 . 85 GLN C C 176.410 . 1 931 . 86 ALA N N 120.711 . 1 932 . 86 ALA H H 7.446 . 1 933 . 86 ALA CA C 52.925 . 1 934 . 86 ALA HA H 4.287 . 1 935 . 86 ALA CB C 18.981 . 1 936 . 86 ALA HB H 1.441 . 1 937 . 86 ALA C C 176.772 . 1 938 . 87 GLN N N 115.060 . 1 939 . 87 GLN H H 7.953 . 1 940 . 87 GLN CA C 55.352 . 1 941 . 87 GLN HA H 4.434 . 1 942 . 87 GLN CB C 27.907 . 1 943 . 87 GLN HB3 H 2.181 . 1 944 . 87 GLN HB2 H 2.181 . 1 945 . 87 GLN CG C 33.596 . 1 946 . 87 GLN HG3 H 2.497 . 1 947 . 87 GLN HG2 H 2.497 . 1 948 . 87 GLN NE2 N 110.545 . 1 949 . 87 GLN HE21 H 6.811 . 2 950 . 87 GLN HE22 H 7.264 . 2 951 . 88 PRO CA C 63.283 . 1 952 . 88 PRO HA H 4.447 . 1 953 . 88 PRO CB C 32.075 . 1 954 . 88 PRO HB3 H 2.214 . 1 955 . 88 PRO HB2 H 2.214 . 1 956 . 88 PRO CG C 27.238 . 1 957 . 88 PRO HG3 H 1.910 . 1 958 . 88 PRO HG2 H 1.910 . 1 959 . 88 PRO CD C 50.721 . 1 960 . 88 PRO HD3 H 3.837 . 2 961 . 88 PRO HD2 H 3.687 . 2 962 . 88 PRO C C 176.625 . 1 963 . 89 ASP N N 119.388 . 1 964 . 89 ASP H H 8.412 . 1 965 . 89 ASP CA C 54.295 . 1 966 . 89 ASP HA H 4.615 . 1 967 . 89 ASP CB C 41.368 . 1 968 . 89 ASP HB3 H 2.705 . 2 969 . 89 ASP HB2 H 2.808 . 2 970 . 89 ASP C C 176.352 . 1 971 . 90 GLN N N 118.699 . 1 972 . 90 GLN H H 8.202 . 1 973 . 90 GLN CA C 56.017 . 1 974 . 90 GLN HA H 4.378 . 1 975 . 90 GLN CB C 29.559 . 1 976 . 90 GLN HB3 H 2.030 . 1 977 . 90 GLN HB2 H 2.030 . 1 978 . 90 GLN CG C 33.625 . 1 979 . 90 GLN HG3 H 2.342 . 1 980 . 90 GLN HG2 H 2.342 . 1 981 . 90 GLN NE2 N 112.470 . 1 982 . 90 GLN HE21 H 6.814 . 2 983 . 90 GLN HE22 H 7.571 . 2 984 . 90 GLN C C 175.550 . 1 985 . 91 SER N N 116.034 . 1 986 . 91 SER H H 8.580 . 1 987 . 91 SER CA C 58.587 . 1 988 . 91 SER HA H 4.446 . 1 989 . 91 SER CB C 63.890 . 1 990 . 91 SER HB3 H 3.723 . 2 991 . 91 SER HB2 H 3.863 . 2 992 . 91 SER C C 175.075 . 1 993 . 92 GLU N N 123.184 . 1 994 . 92 GLU H H 8.509 . 1 995 . 92 GLU CA C 56.898 . 1 996 . 92 GLU HA H 4.359 . 1 997 . 92 GLU CB C 29.538 . 1 998 . 92 GLU HB3 H 1.960 . 1 999 . 92 GLU HB2 H 1.960 . 1 1000 . 92 GLU CG C 36.041 . 1 1001 . 92 GLU HG3 H 2.284 . 1 1002 . 92 GLU HG2 H 2.284 . 1 1003 . 92 GLU C C 176.464 . 1 1004 . 93 SER N N 114.606 . 1 1005 . 93 SER H H 8.125 . 1 1006 . 93 SER CA C 57.728 . 1 1007 . 93 SER HA H 4.448 . 1 1008 . 93 SER CB C 63.120 . 1 1009 . 93 SER HB3 H 3.815 . 2 1010 . 93 SER HB2 H 3.957 . 2 1011 . 93 SER C C 175.214 . 1 1012 . 94 GLU N N 128.227 . 1 1013 . 94 GLU H H 8.883 . 1 1014 . 94 GLU CA C 59.509 . 1 1015 . 94 GLU HA H 4.124 . 1 1016 . 94 GLU CB C 29.260 . 1 1017 . 94 GLU HB3 H 2.036 . 1 1018 . 94 GLU HB2 H 2.036 . 1 1019 . 94 GLU CG C 36.041 . 1 1020 . 94 GLU HG3 H 2.284 . 1 1021 . 94 GLU HG2 H 2.284 . 1 1022 . 94 GLU C C 178.126 . 1 1023 . 95 LEU N N 120.217 . 1 1024 . 95 LEU H H 7.889 . 1 1025 . 95 LEU CA C 57.660 . 1 1026 . 95 LEU HA H 4.102 . 1 1027 . 95 LEU CB C 42.497 . 1 1028 . 95 LEU HB3 H 1.651 . 1 1029 . 95 LEU HB2 H 1.651 . 1 1030 . 95 LEU CG C 26.333 . 1 1031 . 95 LEU HG H 1.435 . 1 1032 . 95 LEU CD1 C 23.528 . 2 1033 . 95 LEU HD1 H 0.893 . 4 1034 . 95 LEU CD2 C 23.526 . 2 1035 . 95 LEU HD2 H 0.746 . 4 1036 . 96 VAL N N 118.360 . 1 1037 . 96 VAL H H 7.623 . 1 1038 . 96 VAL CA C 67.517 . 1 1039 . 96 VAL HA H 3.380 . 1 1040 . 96 VAL CB C 31.303 . 1 1041 . 96 VAL HB H 2.130 . 1 1042 . 96 VAL CG2 C 21.656 . 2 1043 . 96 VAL HG2 H 0.866 . 4 1044 . 96 VAL CG1 C 24.094 . 2 1045 . 96 VAL HG1 H 0.983 . 4 1046 . 96 VAL C C 178.115 . 1 1047 . 97 ASN N N 117.339 . 1 1048 . 97 ASN H H 7.977 . 1 1049 . 97 ASN CA C 59.093 . 1 1050 . 97 ASN HA H 4.497 . 1 1051 . 97 ASN CB C 37.906 . 1 1052 . 97 ASN HB3 H 2.774 . 2 1053 . 97 ASN HB2 H 2.855 . 2 1054 . 97 ASN ND2 N 112.989 . 1 1055 . 97 ASN HD21 H 6.972 . 2 1056 . 97 ASN HD22 H 7.395 . 2 1057 . 97 ASN C C 178.250 . 1 1058 . 98 GLN N N 120.116 . 1 1059 . 98 GLN H H 8.215 . 1 1060 . 98 GLN CA C 59.155 . 1 1061 . 98 GLN HA H 4.102 . 1 1062 . 98 GLN CB C 28.032 . 1 1063 . 98 GLN HB3 H 1.908 . 2 1064 . 98 GLN HB2 H 2.046 . 2 1065 . 98 GLN CG C 33.605 . 1 1066 . 98 GLN HG3 H 2.344 . 2 1067 . 98 GLN HG2 H 2.439 . 2 1068 . 98 GLN NE2 N 109.495 . 1 1069 . 98 GLN HE21 H 6.502 . 2 1070 . 98 GLN HE22 H 6.952 . 2 1071 . 98 GLN C C 179.357 . 1 1072 . 99 ILE N N 121.907 . 1 1073 . 99 ILE H H 8.120 . 1 1074 . 99 ILE CA C 66.380 . 1 1075 . 99 ILE HA H 3.546 . 1 1076 . 99 ILE CB C 38.054 . 1 1077 . 99 ILE HB H 2.118 . 1 1078 . 99 ILE CG1 C 29.610 . 2 1079 . 99 ILE HG13 H 1.624 . 9 1080 . 99 ILE HG12 H 1.685 . 1 1081 . 99 ILE CD1 C 16.179 . 1 1082 . 99 ILE HD1 H 0.698 . 1 1083 . 99 ILE CG2 C 15.154 . 2 1084 . 99 ILE HG2 H 0.869 . 4 1085 . 99 ILE C C 177.359 . 1 1086 . 100 ILE N N 121.431 . 1 1087 . 100 ILE H H 8.541 . 1 1088 . 100 ILE CA C 65.908 . 1 1089 . 100 ILE HA H 3.414 . 1 1090 . 100 ILE CB C 37.510 . 1 1091 . 100 ILE HB H 2.040 . 1 1092 . 100 ILE CG1 C 31.303 . 2 1093 . 100 ILE HG13 H 2.130 . 9 1094 . 100 ILE HG12 H 2.130 . 1 1095 . 100 ILE CD1 C 13.407 . 1 1096 . 100 ILE HD1 H 0.859 . 1 1097 . 100 ILE CG2 C 17.502 . 2 1098 . 100 ILE HG2 H 1.024 . 4 1099 . 100 ILE C C 177.185 . 1 1100 . 101 GLU N N 117.083 . 1 1101 . 101 GLU H H 7.980 . 1 1102 . 101 GLU CA C 59.724 . 1 1103 . 101 GLU HA H 3.942 . 1 1104 . 101 GLU CB C 29.514 . 1 1105 . 101 GLU HB3 H 2.179 . 2 1106 . 101 GLU HB2 H 2.337 . 2 1107 . 101 GLU CG C 36.262 . 1 1108 . 101 GLU HG3 H 2.483 . 1 1109 . 101 GLU HG2 H 2.483 . 1 1110 . 101 GLU C C 179.287 . 1 1111 . 102 GLN N N 114.861 . 1 1112 . 102 GLN H H 7.500 . 1 1113 . 102 GLN CA C 57.825 . 1 1114 . 102 GLN HA H 3.967 . 1 1115 . 102 GLN CB C 29.864 . 1 1116 . 102 GLN HB3 H 2.022 . 1 1117 . 102 GLN HB2 H 2.022 . 1 1118 . 102 GLN CG C 33.427 . 1 1119 . 102 GLN HG3 H 2.743 . 1 1120 . 102 GLN HG2 H 2.743 . 1 1121 . 102 GLN NE2 N 111.771 . 1 1122 . 102 GLN HE21 H 6.814 . 2 1123 . 102 GLN HE22 H 7.511 . 2 1124 . 102 GLN C C 178.829 . 1 1125 . 103 LEU N N 121.162 . 1 1126 . 103 LEU H H 8.495 . 1 1127 . 103 LEU CA C 58.789 . 1 1128 . 103 LEU HA H 3.602 . 1 1129 . 103 LEU CB C 41.750 . 1 1130 . 103 LEU HB3 H 1.472 . 2 1131 . 103 LEU HB2 H 1.613 . 2 1132 . 103 LEU CG C 26.042 . 1 1133 . 103 LEU HG H 1.436 . 1 1134 . 103 LEU CD1 C 24.901 . 2 1135 . 103 LEU HD1 H 0.504 . 4 1136 . 103 LEU CD2 C 18.909 . 2 1137 . 103 LEU HD2 H 0.800 . 4 1138 . 103 LEU C C 179.342 . 1 1139 . 104 ILE N N 115.060 . 1 1140 . 104 ILE H H 7.953 . 1 1141 . 104 ILE CA C 64.603 . 1 1142 . 104 ILE HA H 3.827 . 1 1143 . 104 ILE CB C 38.605 . 1 1144 . 104 ILE HB H 1.991 . 1 1145 . 104 ILE CG1 C 28.739 . 2 1146 . 104 ILE HG13 H 1.300 . 9 1147 . 104 ILE HG12 H 1.743 . 9 1148 . 104 ILE CD1 C 14.777 . 1 1149 . 104 ILE HD1 H 0.943 . 1 1150 . 104 ILE CG2 C 17.502 . 2 1151 . 104 ILE HG2 H 1.024 . 4 1152 . 104 ILE C C 176.766 . 1 1153 . 105 LYS N N 116.999 . 1 1154 . 105 LYS H H 7.040 . 1 1155 . 105 LYS CA C 57.162 . 1 1156 . 105 LYS HA H 4.245 . 1 1157 . 105 LYS CB C 33.303 . 1 1158 . 105 LYS HB3 H 1.839 . 2 1159 . 105 LYS HB2 H 1.983 . 2 1160 . 105 LYS CG C 25.276 . 1 1161 . 105 LYS HG3 H 1.503 . 1 1162 . 105 LYS HG2 H 1.503 . 1 1163 . 105 LYS CD C 29.215 . 1 1164 . 105 LYS HD3 H 1.715 . 1 1165 . 105 LYS HD2 H 1.715 . 1 1166 . 105 LYS CE C 42.204 . 1 1167 . 105 LYS HE3 H 3.014 . 1 1168 . 105 LYS HE2 H 3.014 . 1 1169 . 105 LYS C C 177.658 . 1 1170 . 106 LYS N N 116.690 . 1 1171 . 106 LYS H H 7.252 . 1 1172 . 106 LYS CA C 54.374 . 1 1173 . 106 LYS HA H 4.277 . 1 1174 . 106 LYS CB C 32.596 . 1 1175 . 106 LYS HB3 H 1.881 . 1 1176 . 106 LYS HB2 H 1.881 . 1 1177 . 106 LYS CG C 23.274 . 1 1178 . 106 LYS HG3 H 0.989 . 2 1179 . 106 LYS HG2 H 0.929 . 2 1180 . 106 LYS CD C 26.051 . 1 1181 . 106 LYS HD3 H 1.436 . 2 1182 . 106 LYS HD2 H 1.533 . 2 1183 . 106 LYS CE C 42.204 . 1 1184 . 106 LYS HE3 H 3.014 . 1 1185 . 106 LYS HE2 H 3.014 . 1 1186 . 106 LYS C C 177.159 . 1 1187 . 107 GLU N N 121.524 . 1 1188 . 107 GLU H H 9.128 . 1 1189 . 107 GLU CA C 58.587 . 1 1190 . 107 GLU HA H 4.446 . 1 1191 . 107 GLU CB C 30.959 . 1 1192 . 107 GLU HB3 H 1.979 . 2 1193 . 107 GLU HB2 H 2.118 . 2 1194 . 107 GLU CG C 36.787 . 1 1195 . 107 GLU HG3 H 2.354 . 2 1196 . 107 GLU HG2 H 2.474 . 2 1197 . 107 GLU C C 177.784 . 1 1198 . 108 LYS N N 115.198 . 1 1199 . 108 LYS H H 7.773 . 1 1200 . 108 LYS CA C 56.195 . 1 1201 . 108 LYS HA H 4.947 . 1 1202 . 108 LYS CB C 39.557 . 1 1203 . 108 LYS HB3 H 1.646 . 2 1204 . 108 LYS HB2 H 1.716 . 2 1205 . 108 LYS CG C 26.144 . 1 1206 . 108 LYS HG3 H 1.064 . 1 1207 . 108 LYS HG2 H 1.064 . 1 1208 . 108 LYS CD C 30.400 . 1 1209 . 108 LYS HD3 H 1.612 . 2 1210 . 108 LYS HD2 H 1.769 . 2 1211 . 108 LYS CE C 42.204 . 1 1212 . 108 LYS HE3 H 3.014 . 1 1213 . 108 LYS HE2 H 3.014 . 1 1214 . 109 VAL N N 121.524 . 1 1215 . 109 VAL H H 9.128 . 1 1216 . 109 VAL CA C 60.388 . 1 1217 . 109 VAL HA H 4.949 . 1 1218 . 109 VAL CB C 35.032 . 1 1219 . 109 VAL HB H 1.932 . 1 1220 . 109 VAL CG2 C 20.060 . 2 1221 . 109 VAL HG2 H 0.741 . 4 1222 . 109 VAL CG1 C 21.733 . 2 1223 . 109 VAL HG1 H 0.780 . 4 1224 . 109 VAL C C 173.626 . 1 1225 . 110 TYR N N 129.603 . 1 1226 . 110 TYR H H 8.538 . 1 1227 . 110 TYR CA C 56.368 . 1 1228 . 110 TYR HA H 4.901 . 1 1229 . 110 TYR CB C 40.515 . 1 1230 . 110 TYR HB3 H 2.831 . 2 1231 . 110 TYR HB2 H 3.250 . 2 1232 . 110 TYR CD1 C 133.792 . 2 1233 . 110 TYR HD1 H 6.807 . 2 1234 . 110 TYR CE1 C 117.581 . 2 1235 . 110 TYR HE1 H 6.507 . 2 1236 . 110 TYR C C 172.469 . 1 1237 . 111 LEU N N 129.031 . 1 1238 . 111 LEU H H 8.035 . 1 1239 . 111 LEU CA C 52.880 . 1 1240 . 111 LEU HA H 5.307 . 1 1241 . 111 LEU CB C 45.713 . 1 1242 . 111 LEU HB3 H 1.152 . 2 1243 . 111 LEU HB2 H 1.476 . 2 1244 . 111 LEU CG C 27.807 . 1 1245 . 111 LEU HG H 1.437 . 1 1246 . 111 LEU CD1 C 26.280 . 2 1247 . 111 LEU HD1 H 0.723 . 4 1248 . 111 LEU CD2 C 25.283 . 2 1249 . 111 LEU HD2 H 0.748 . 4 1250 . 111 LEU C C 174.190 . 1 1251 . 112 ALA N N 125.283 . 1 1252 . 112 ALA H H 8.611 . 1 1253 . 112 ALA CA C 50.810 . 1 1254 . 112 ALA HA H 4.473 . 1 1255 . 112 ALA CB C 23.360 . 1 1256 . 112 ALA HB H 1.311 . 1 1257 . 112 ALA C C 174.385 . 1 1258 . 113 TRP N N 120.788 . 1 1259 . 113 TRP H H 8.374 . 1 1260 . 113 TRP CA C 55.337 . 1 1261 . 113 TRP HA H 4.968 . 1 1262 . 113 TRP CB C 30.719 . 1 1263 . 113 TRP HB3 H 2.894 . 2 1264 . 113 TRP HB2 H 3.198 . 2 1265 . 113 TRP CD1 C 126.396 . 2 1266 . 113 TRP HD1 H 6.846 . 1 1267 . 113 TRP NE1 N 128.948 . 1 1268 . 113 TRP HE1 H 9.344 . 2 1269 . 113 TRP CZ2 C 118.666 . 2 1270 . 113 TRP HZ2 H 6.874 . 2 1271 . 113 TRP CZ3 C 120.835 . 2 1272 . 113 TRP HZ3 H 7.497 . 2 1273 . 113 TRP CE3 C 119.647 . 2 1274 . 113 TRP HE3 H 7.170 . 2 1275 . 113 TRP C C 175.851 . 1 1276 . 114 VAL N N 124.823 . 1 1277 . 114 VAL H H 7.769 . 1 1278 . 114 VAL CA C 57.833 . 1 1279 . 114 VAL HA H 4.064 . 1 1280 . 114 VAL CB C 34.039 . 1 1281 . 114 VAL HB H 2.142 . 1 1282 . 114 VAL CG2 C 19.868 . 1 1283 . 114 VAL HG2 H 1.249 . 2 1284 . 114 VAL CG1 C 19.692 . 1 1285 . 114 VAL HG1 H 0.810 . 2 1286 . 115 PRO CA C 57.821 . 1 1287 . 115 PRO HA H 4.184 . 1 1288 . 115 PRO CB C 28.889 . 1 1289 . 115 PRO HB3 H 2.179 . 1 1290 . 115 PRO HB2 H 2.179 . 1 1291 . 115 PRO CG C 28.823 . 1 1292 . 115 PRO HG3 H 2.099 . 1 1293 . 115 PRO HG2 H 2.099 . 1 1294 . 115 PRO CD C 51.257 . 1 1295 . 115 PRO HD3 H 3.785 . 2 1296 . 115 PRO HD2 H 3.841 . 2 1297 . 115 PRO C C 176.410 . 1 1298 . 116 ALA N N 120.711 . 1 1299 . 116 ALA H H 7.446 . 1 1300 . 116 ALA CA C 52.240 . 1 1301 . 116 ALA HA H 4.271 . 1 1302 . 116 ALA CB C 18.981 . 1 1303 . 116 ALA HB H 1.441 . 1 1304 . 116 ALA C C 176.619 . 1 1305 . 117 HIS N N 116.347 . 1 1306 . 117 HIS H H 7.385 . 1 1307 . 117 HIS CA C 53.793 . 1 1308 . 117 HIS HA H 4.685 . 1 1309 . 117 HIS CB C 29.068 . 1 1310 . 117 HIS HB3 H 3.220 . 1 1311 . 117 HIS HB2 H 3.220 . 1 1312 . 117 HIS CD2 C 121.827 . 1 1313 . 117 HIS HD2 H 7.099 . 2 1314 . 117 HIS CE1 C 137.000 . 1 1315 . 117 HIS HE1 H 8.299 . 2 1316 . 117 HIS C C 174.723 . 1 1317 . 118 LYS N N 120.513 . 1 1318 . 118 LYS H H 8.197 . 1 1319 . 118 LYS CA C 56.017 . 1 1320 . 118 LYS HA H 4.378 . 1 1321 . 118 LYS CB C 33.056 . 1 1322 . 118 LYS HB3 H 1.791 . 2 1323 . 118 LYS HB2 H 1.873 . 2 1324 . 118 LYS CG C 24.841 . 1 1325 . 118 LYS HG3 H 1.417 . 1 1326 . 118 LYS HG2 H 1.417 . 1 1327 . 118 LYS CD C 29.215 . 1 1328 . 118 LYS HD3 H 1.715 . 1 1329 . 118 LYS HD2 H 1.715 . 1 1330 . 118 LYS CE C 42.204 . 1 1331 . 118 LYS HE3 H 3.014 . 1 1332 . 118 LYS HE2 H 3.014 . 1 1333 . 118 LYS C C 176.792 . 1 1334 . 119 GLY N N 110.135 . 1 1335 . 119 GLY H H 8.495 . 1 1336 . 119 GLY CA C 45.384 . 1 1337 . 119 GLY HA3 H 3.982 . 1 1338 . 119 GLY HA2 H 3.982 . 1 1339 . 119 GLY C C 173.879 . 1 1340 . 120 ILE N N 119.972 . 1 1341 . 120 ILE H H 7.991 . 1 1342 . 120 ILE CA C 61.173 . 1 1343 . 120 ILE HA H 4.196 . 1 1344 . 120 ILE CB C 38.590 . 1 1345 . 120 ILE HB H 1.873 . 1 1346 . 120 ILE CG1 C 27.343 . 2 1347 . 120 ILE HG13 H 1.158 . 9 1348 . 120 ILE HG12 H 1.219 . 9 1349 . 120 ILE CD1 C 13.100 . 1 1350 . 120 ILE HD1 H 0.844 . 1 1351 . 120 ILE CG2 C 17.578 . 2 1352 . 120 ILE HG2 H 0.906 . 4 1353 . 120 ILE C C 176.796 . 1 1354 . 121 GLY N N 112.657 . 1 1355 . 121 GLY H H 8.539 . 1 1356 . 121 GLY CA C 45.413 . 1 1357 . 121 GLY HA3 H 4.032 . 1 1358 . 121 GLY HA2 H 4.032 . 1 1359 . 121 GLY C C 174.878 . 1 1360 . 122 GLY N N 109.209 . 1 1361 . 122 GLY H H 8.504 . 1 1362 . 122 GLY CA C 45.413 . 1 1363 . 122 GLY HA3 H 4.032 . 1 1364 . 122 GLY HA2 H 4.032 . 1 1365 . 122 GLY C C 174.212 . 1 1366 . 123 ASN N N 118.733 . 1 1367 . 123 ASN H H 8.442 . 1 1368 . 123 ASN CA C 53.451 . 1 1369 . 123 ASN HA H 4.699 . 1 1370 . 123 ASN CB C 38.910 . 1 1371 . 123 ASN HB3 H 2.789 . 2 1372 . 123 ASN HB2 H 2.880 . 2 1373 . 123 ASN C C 175.400 . 1 1374 . 124 GLU N N 121.146 . 1 1375 . 124 GLU H H 8.589 . 1 1376 . 124 GLU CA C 56.998 . 1 1377 . 124 GLU HA H 4.317 . 1 1378 . 124 GLU CB C 29.815 . 1 1379 . 124 GLU HB3 H 1.904 . 2 1380 . 124 GLU HB2 H 2.019 . 2 1381 . 124 GLU CG C 36.014 . 1 1382 . 124 GLU HG3 H 2.324 . 1 1383 . 124 GLU HG2 H 2.324 . 1 1384 . 125 GLN CA C 56.480 . 1 1385 . 125 GLN HA H 4.234 . 1 1386 . 125 GLN CB C 33.290 . 1 1387 . 125 GLN HB3 H 1.983 . 1 1388 . 125 GLN HB2 H 1.983 . 1 1389 . 125 GLN CG C 34.949 . 1 1390 . 125 GLN HG3 H 2.354 . 2 1391 . 125 GLN HG2 H 2.402 . 2 1392 . 125 GLN C C 176.051 . 1 1393 . 126 VAL N N 122.951 . 1 1394 . 126 VAL H H 8.234 . 1 1395 . 126 VAL CA C 62.744 . 1 1396 . 126 VAL HA H 4.338 . 1 1397 . 126 VAL CB C 33.437 . 1 1398 . 126 VAL HB H 2.114 . 1 1399 . 126 VAL CG2 C 21.335 . 1 1400 . 126 VAL HG2 H 0.969 . 4 1401 . 126 VAL CG1 C 21.335 . 1 1402 . 126 VAL HG1 H 0.969 . 1 1403 . 126 VAL C C 175.522 . 1 1404 . 127 ASP N N 123.334 . 1 1405 . 127 ASP H H 8.345 . 1 1406 . 127 ASP CA C 54.670 . 1 1407 . 127 ASP HA H 4.610 . 1 1408 . 127 ASP CB C 41.163 . 1 1409 . 127 ASP HB3 H 2.654 . 2 1410 . 127 ASP HB2 H 2.706 . 2 1411 . 127 ASP C C 176.528 . 1 1412 . 128 LYS N N 121.447 . 1 1413 . 128 LYS H H 8.179 . 1 1414 . 128 LYS CA C 56.414 . 1 1415 . 128 LYS HA H 4.368 . 1 1416 . 128 LYS CB C 32.966 . 1 1417 . 128 LYS HB3 H 1.799 . 2 1418 . 128 LYS HB2 H 1.881 . 2 1419 . 128 LYS CG C 24.785 . 1 1420 . 128 LYS HG3 H 1.426 . 1 1421 . 128 LYS HG2 H 1.426 . 1 1422 . 128 LYS CD C 29.238 . 1 1423 . 128 LYS HD3 H 1.703 . 1 1424 . 128 LYS HD2 H 1.703 . 1 1425 . 128 LYS CE C 42.305 . 1 1426 . 128 LYS HE3 H 3.029 . 1 1427 . 128 LYS HE2 H 3.029 . 1 1428 . 129 LEU N N 122.375 . 1 1429 . 129 LEU H H 8.210 . 1 1430 . 129 LEU CA C 55.428 . 1 1431 . 129 LEU HA H 4.387 . 1 1432 . 129 LEU CB C 42.165 . 1 1433 . 129 LEU HB3 H 1.629 . 2 1434 . 129 LEU HB2 H 1.751 . 2 1435 . 129 LEU CG C 27.335 . 1 1436 . 129 LEU HG H 1.629 . 1 1437 . 129 LEU CD1 C 24.967 . 2 1438 . 129 LEU HD1 H 0.966 . 4 1439 . 129 LEU CD2 C 23.721 . 2 1440 . 129 LEU HD2 H 0.980 . 4 1441 . 129 LEU C C 177.298 . 1 1442 . 130 VAL N N 120.869 . 1 1443 . 130 VAL H H 8.057 . 1 1444 . 130 VAL CA C 62.807 . 1 1445 . 130 VAL HA H 4.127 . 1 1446 . 130 VAL CB C 32.684 . 1 1447 . 130 VAL HB H 2.135 . 1 1448 . 130 VAL CG2 C 21.247 . 1 1449 . 130 VAL HG2 H 0.980 . 1 1450 . 130 VAL CG1 C 21.247 . 1 1451 . 130 VAL HG1 H 0.980 . 1 1452 . 130 VAL C C 176.382 . 1 1453 . 131 SER N N 118.693 . 1 1454 . 131 SER H H 8.280 . 1 1455 . 131 SER CA C 58.602 . 1 1456 . 131 SER HA H 4.444 . 1 1457 . 131 SER CB C 63.860 . 1 1458 . 131 SER HB3 H 3.917 . 1 1459 . 131 SER HB2 H 3.917 . 1 1460 . 131 SER C C 174.502 . 1 1461 . 132 ALA N N 125.748 . 1 1462 . 132 ALA H H 8.260 . 1 1463 . 132 ALA CA C 52.601 . 1 1464 . 132 ALA HA H 4.409 . 1 1465 . 132 ALA CB C 19.369 . 1 1466 . 132 ALA HB H 1.462 . 1 1467 . 132 ALA C C 178.126 . 1 1468 . 133 GLY N N 107.619 . 1 1469 . 133 GLY H H 8.275 . 1 1470 . 133 GLY CA C 45.745 . 1 1471 . 133 GLY HA3 H 3.847 . 2 1472 . 133 GLY HA2 H 4.046 . 2 1473 . 133 GLY C C 178.126 . 1 1474 . 134 ILE N N 119.837 . 1 1475 . 134 ILE H H 7.915 . 1 1476 . 134 ILE CA C 60.813 . 1 1477 . 134 ILE HA H 4.197 . 1 1478 . 134 ILE CB C 38.585 . 1 1479 . 134 ILE HB H 1.937 . 1 1480 . 134 ILE CG1 C 26.875 . 2 1481 . 134 ILE HG13 H 1.287 . 1 1482 . 134 ILE HG12 H 1.287 . 1 1483 . 134 ILE CD1 C 13.635 . 1 1484 . 134 ILE HD1 H 0.763 . 1 1485 . 134 ILE CG2 C 16.738 . 1 1486 . 134 ILE HG2 H 0.821 . 1 1487 . 134 ILE C C 175.905 . 1 1488 . 135 ARG N N 121.256 . 1 1489 . 135 ARG H H 8.308 . 1 1490 . 135 ARG CA C 55.774 . 1 1491 . 135 ARG HA H 4.478 . 1 1492 . 135 ARG CB C 31.450 . 1 1493 . 135 ARG HB3 H 1.796 . 2 1494 . 135 ARG HB2 H 1.880 . 2 1495 . 135 ARG CG C 27.161 . 1 1496 . 135 ARG HG3 H 1.666 . 1 1497 . 135 ARG HG2 H 1.666 . 1 1498 . 135 ARG CD C 43.489 . 1 1499 . 135 ARG HD3 H 3.231 . 2 1500 . 135 ARG HD2 H 3.292 . 2 1501 . 135 ARG C C 175.522 . 1 1502 . 136 LYS N N 123.334 . 1 1503 . 136 LYS H H 8.341 . 1 1504 . 136 LYS CA C 56.411 . 1 1505 . 136 LYS HA H 4.365 . 1 1506 . 136 LYS CB C 33.322 . 1 1507 . 136 LYS HB3 H 1.777 . 2 1508 . 136 LYS HB2 H 1.838 . 2 1509 . 136 LYS CG C 24.835 . 1 1510 . 136 LYS HG3 H 1.432 . 1 1511 . 136 LYS HG2 H 1.432 . 1 1512 . 136 LYS CD C 29.245 . 1 1513 . 136 LYS HD3 H 1.710 . 1 1514 . 136 LYS HD2 H 1.710 . 1 1515 . 136 LYS CE C 42.261 . 1 1516 . 136 LYS HE3 H 3.018 . 1 1517 . 136 LYS HE2 H 3.018 . 1 1518 . 136 LYS C C 176.056 . 1 1519 . 137 VAL N N 122.767 . 1 1520 . 137 VAL H H 8.219 . 1 1521 . 137 VAL CA C 62.481 . 1 1522 . 137 VAL HA H 4.139 . 1 1523 . 137 VAL CB C 32.896 . 1 1524 . 137 VAL HB H 2.100 . 1 1525 . 137 VAL CG2 C 21.292 . 1 1526 . 137 VAL HG2 H 0.997 . 2 1527 . 137 VAL CG1 C 20.652 . 1 1528 . 137 VAL HG1 H 0.957 . 2 1529 . 137 VAL C C 175.068 . 1 1530 . 138 LEU N N 131.404 . 1 1531 . 138 LEU H H 7.926 . 1 1532 . 138 LEU CA C 56.701 . 1 1533 . 138 LEU CB C 43.481 . 1 stop_ save_