data_4093 #Corrected using PDB structure: 1HRHB # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 20 V HA 5.56 4.24 # 29 K HA 3.85 4.81 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 10 E C 172.17 178.43 # 29 K C 173.77 179.78 # 34 G C 182.77 170.36 #124 E C 175.97 183.29 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.04 0.26 N/A 0.37 0.98 0.06 # #bmr4093.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4093.str file): #HA CA CB CO N HN #N/A +0.26 N/A +0.37 +0.98 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.16 N/A +/-0.18 +/-0.39 +/-0.05 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.865 0.967 N/A 0.575 0.846 0.731 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.153 0.823 N/A 0.898 1.938 0.270 # ####################### # 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 ; 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_ _BMRB_accession_number 4093 _BMRB_flat_file_name bmr4093.str _Entry_type new _Submission_date 1998-01-08 _Accession_date 1998-01-08 _Entry_origination BMRB _NMR_STAR_version 2.1 _Experimental_method NMR 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_ 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 _MEDLINE_UI_code 92046051 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 _Page_first 1081 _Page_last 1090 _Year 1991 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 loop_ _Mol_system_component_name _Mol_label RNase_H-HIV-1 $RNase_H-HIV-1 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no loop_ _Biological_function ; Rnase H domain of HIV-1 reverse transcriptase plays an important role in viral replication ; stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1VRT "A Chain A, Hiv-1 Reverse Transcriptase Mol_id: 1; Molecule: Hiv-1 Reverse Transcriptase; Chain: A, B; Synonym: Hiv-1 Rt; Ec: 2.7.7.49; Engineered: Yes" . PDB 1VRU "A Chain A, Hiv-1 Reverse Transcriptase Mol_id: 1; Molecule: Hiv-1 Reverse Transcriptase; Chain: A, B; Synonym: Hiv-1 Rt; Ec: 2.7.7.49; Engineered: Yes" . PDB 1RTI "A Chain A, Hiv-1 Reverse Transcriptase Mol_id: 1; Molecule: Hiv-1 Reverse Transcriptase; Chain: A, B; Synonym: Hiv-1 Rt; Ec: 2.7.7.49; Engineered: Yes" . PDB 1RTJ "A Chain A, Hiv-1 Reverse Transcriptase Mol_id: 1; Molecule: Hiv-1 Reverse Transcriptase; Chain: A, B; Synonym: Hiv-1 Rt; Ec: 2.7.7.49; Engineered: Yes" . PDB 1RTH "A Chain A, Hiv-1 Reverse Transcriptase Mol_id: 1; Molecule: Hiv-1 Reverse Transcriptase; Chain: A, B; Synonym: Hiv-1 Rt; Ec: 2.7.7.49; Engineered: Yes" . PDB 1DTQ "A Chain A, Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Pett-1 (Pett131a94)" . PDB 1REV "A Chain A, Hiv-1 Reverse Transcriptase" . PDB 1RT7 "A Chain A, Hiv-1 Reverse Transcriptase Complexed With Uc84" . PDB 1RT5 "A Chain A, Hiv-1 Reverse Transcriptase Complexed With Uc10" . PDB 1RT4 "A Chain A, Hiv-1 Reverse Transcriptase Complexed With Uc781" . PDB 1KLM "A Chain A, Hiv-1 Reverse Transcriptase Complexed With Bhap U-90152" . PDB 1RT6 "A Chain A, Hiv-1 Reverse Transcriptase Complexed With Uc38" . PDB 1RT1 "A Chain A, Crystal Structure Of Hiv-1 Reverse Transcriptase Complexed With Mkc-442" . PDB 1DTT "A Chain A, Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Pett-2 (Pett130a94)" . PDB 1RT2 "A Chain A, Crystal Structure Of Hiv-1 Reverse Transcriptase Complexed With Tnk-651" . PDB 1EP4 "A Chain A, Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With S-1153" . PDB 1C0U "A Chain A, Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Bm+50.0934" . PDB 1C0T "A Chain A, Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Bm+21.1326" . PDB 1C1C "A Chain A, Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Tnk-6123" . PDB 1C1B "A Chain A, Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Gca-186" . PDB 1RT3 "A Chain A, Azt Drug Resistant Hiv-1 Reverse Transcriptase Complexed With 1051u91" . stop_ 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 ? ############################## # 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 1O1W "A Chain A, Solution Structure Of The Rnase HDomain Of The Hiv-1 Reverse Transcriptase In ThePresence Of Magnesium" 100.00 138 99 99 2e-70 PDB 1C0T "A Chain A, Crystal Structure Of Hiv-1 ReverseTranscriptase In Complex With Bm+21.1326" 24.64 560 99 99 5e-68 PDB 1C0U "A Chain A, Crystal Structure Of Hiv-1 ReverseTranscriptase In Complex With Bm+50.0934" 24.64 560 99 99 5e-68 PDB 1C1B "A Chain A, Crystal Structure Of Hiv-1 ReverseTranscriptase In Complex With Gca-186" 24.64 560 99 99 5e-68 PDB 1C1C "A Chain A, Crystal Structure Of Hiv-1 ReverseTranscriptase In Complex With Tnk-6123" 24.64 560 99 99 5e-68 PDB 1DTQ "A Chain A, Crystal Structure Of Hiv-1 ReverseTranscriptase In Complex With Pett-1 (Pett131a94)" 24.64 560 99 99 5e-68 PDB 1DTT "A Chain A, Crystal Structure Of Hiv-1 ReverseTranscriptase In Complex With Pett-2 (Pett130a94)" 24.64 560 99 99 5e-68 PDB 1EP4 "A Chain A, Crystal Structure Of Hiv-1 ReverseTranscriptase In Complex With S-1153" 24.64 560 99 99 5e-68 PDB 1JKH "A Chain A, Crystal Structure Of Y181c MutantHiv-1 Reverse Transcriptase In Complex WithDmp-266(Efavirenz)" 24.64 560 99 99 5e-68 PDB 1JLA "A Chain A, Crystal Structure Of Y181c MutantHiv-1 Reverse Transcriptase In Complex With Tnk-651" 24.64 560 99 99 5e-68 PDB 1JLB "A Chain A, Crystal Structure Of Y181c MutantHiv-1 Reverse Transcriptase In Complex With Nevirapine" 24.64 560 99 99 5e-68 PDB 1JLC "A Chain A, Crystal Structure Of Y181c MutantHiv-1 Reverse Transcriptase In Complex With Pett-2" 24.64 560 99 99 5e-68 PDB 1JLE "A Chain A, Crystal Structure Of Y188c MutantHiv-1 Reverse Transcriptase" 24.64 560 99 99 5e-68 PDB 1JLF "A Chain A, Crystal Structure Of Y188c MutantHiv-1 Reverse Transcriptase In Complex With Nevirapine" 24.64 560 99 99 5e-68 PDB 1JLG "A Chain A, Crystal Structure Of Y188c MutantHiv-1 Reverse Transcriptase In Complex With Uc-781" 24.64 560 99 99 5e-68 PDB 1JLQ "A Chain A, Crystal Structure Of Hiv-1 ReverseTranscriptase In Complex With 739w94" 24.64 560 99 99 5e-68 PDB 1KLM "A Chain A, Hiv-1 Reverse TranscriptaseComplexed With Bhap U-90152" 24.64 560 99 99 5e-68 PDB 1LW0 "A Chain A, Crystal Structure Of T215y MutantHiv-1 Reverse Transcriptase In Complex With Nevirapine" 24.64 560 99 99 5e-68 PDB 1LW2 "A Chain A, Crystal Structure Of T215y MutantHiv-1 Reverse Transcriptase In Complex With 1051u91" 24.64 560 99 99 5e-68 PDB 1LWC "A Chain A, Crystal Structure Of M184v MutantHiv-1 Reverse Transcriptase In Complex With Nevirapine" 24.64 560 99 99 5e-68 PDB 1LWE "A Chain A, Crystal Structure Of M41lT215YMUTANT HIV-1 Reverse Transcriptase (Rtmn) In ComplexWith Nevirapine" 24.64 560 99 99 5e-68 PDB 1LWF "A Chain A, Crystal Structure Of A Mutant Hiv-1Reverse Transcriptase (Rtmq+m184v:M41lD67NK70RM184VT215Y) IN COMPLEX WITH Nevirapine" 24.64 560 99 99 5e-68 PDB 1REV "A Chain A, Hiv-1 Reverse Transcriptase" 24.64 560 99 99 5e-68 PDB 1RT1 "A Chain A, Crystal Structure Of Hiv-1 ReverseTranscriptase Complexed With Mkc-442" 24.64 560 99 99 5e-68 PDB 1RT2 "A Chain A, Crystal Structure Of Hiv-1 ReverseTranscriptase Complexed With Tnk-651" 24.64 560 99 99 5e-68 PDB 1RT3 "A Chain A, Azt Drug Resistant Hiv-1 ReverseTranscriptase Complexed With 1051u91" 24.64 560 99 99 5e-68 PDB 1RT4 "A Chain A, Hiv-1 Reverse TranscriptaseComplexed With Uc781" 24.64 560 99 99 5e-68 PDB 1RT5 "A Chain A, Hiv-1 Reverse TranscriptaseComplexed With Uc10" 24.64 560 99 99 5e-68 PDB 1RT6 "A Chain A, Hiv-1 Reverse TranscriptaseComplexed With Uc38" 24.64 560 99 99 5e-68 PDB 1RT7 "A Chain A, Hiv-1 Reverse TranscriptaseComplexed With Uc84" 24.64 560 99 99 5e-68 PDB 1RTH "A Chain A, Hiv-1 Reverse Transcriptase Mol_id:1; Molecule: Hiv-1 Reverse Transcriptase; Chain: A, B;Synonym: Hiv-1 Rt; Ec: 2.7.7.49; Engineered: Yes" 24.64 560 99 99 5e-68 PDB 1RTI "A Chain A, Hiv-1 Reverse Transcriptase Mol_id:1; Molecule: Hiv-1 Reverse Transcriptase; Chain: A, B;Synonym: Hiv-1 Rt; Ec: 2.7.7.49; Engineered: Yes" 24.64 560 99 99 5e-68 PDB 1RTJ "A Chain A, Hiv-1 Reverse Transcriptase Mol_id:1; Molecule: Hiv-1 Reverse Transcriptase; Chain: A, B;Synonym: Hiv-1 Rt; Ec: 2.7.7.49; Engineered: Yes" 24.64 560 99 99 5e-68 PDB 1VRT "A Chain A, Hiv-1 Reverse Transcriptase Mol_id:1; Molecule: Hiv-1 Reverse Transcriptase; Chain: A, B;Synonym: Hiv-1 Rt; Ec: 2.7.7.49; Engineered: Yes" 24.64 560 99 99 5e-68 PDB 1VRU "A Chain A, Hiv-1 Reverse Transcriptase Mol_id:1; Molecule: Hiv-1 Reverse Transcriptase; Chain: A, B;Synonym: Hiv-1 Rt; Ec: 2.7.7.49; Engineered: Yes" 24.64 560 99 99 5e-68 GenBank AAC55950.1 "reverse transcriptase" 24.64 560 99 99 1e-67 GenBank AAA93161.1 "reverse transcriptase/RNaseH" 24.38 566 99 99 5e-68 GenBank AAC55949.1 "reverse transcriptase" 20.60 670 99 99 1e-67 GenBank AAB50259.1 "pol polyprotein (NH2-terminus uncertain)[Human immunodeficiency virus 1]" 15.13 912 99 99 5e-68 GenBank AAC82598.2 "Pol [Human immunodeficiency virus 1]" 13.76 1003 99 99 5e-68 PIR S11523 "ribonuclease H (EC 3.1.26.4) - humanimmunodeficiency virus type 1" 100.00 138 99 99 2e-70 REF NP_705927.1 "reverse transcriptase [Humanimmunodeficiency virus 1]" 24.64 560 99 99 5e-68 REF NP_789740.1 "Pol [Human immunodeficiency virus 1]" 13.87 995 99 99 5e-68 REF NP_057849.4 "Gag-Pol; Gag-Pol polyprotein [Humanimmunodeficiency virus 1]" 9.62 1435 99 99 5e-68 SWISS-PROT P04585 "POL_HV1H2 Pol polyprotein [Contains: Protease(Retropepsin) ; Reverse transcriptase ; Ribonuclease H ]" 13.76 1003 99 99 5e-68 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 _Subspecies _Details $RNase_H-HIV-1 HIV-1 HIV-1 61.0.6.5.001-05 11706 . . Lentivirus HIV-1 HXB2 ; 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 _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 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 save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_units pH 5.4 n/a temperature 26 C stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_one _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type 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 # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_one _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chem_shift_reference_one _Mol_system_component_name RNase_H-HIV-1 loop_ _Atom_shift_assign_ID _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 176.87 . 1 2 2 ASN CA C 53.86 . 1 3 2 ASN HA H 5.14 . 1 4 3 GLU N N 115.78 . 1 5 3 GLU H H 8.42 . 1 6 3 GLU C C 176.87 . 1 7 3 GLU CA C 57.06 . 1 8 3 GLU HA H 4.22 . 1 9 4 LEU N N 122.48 . 1 10 4 LEU H H 8.49 . 1 11 4 LEU C C 176.47 . 1 12 4 LEU CA C 56.06 . 1 13 4 LEU HA H 4.28 . 1 14 5 TYR N N 114.88 . 1 15 5 TYR H H 7.18 . 1 16 5 TYR C C 173.47 . 1 17 5 TYR CA C 55.96 . 1 18 5 TYR HA H 4.71 . 1 19 6 GLN N N 120.28 . 1 20 6 GLN H H 8.58 . 1 21 6 GLN C C 175.07 . 1 22 6 GLN CA C 54.76 . 1 23 6 GLN HA H 4.55 . 1 24 7 LEU N N 124.88 . 1 25 7 LEU H H 8.55 . 1 26 7 LEU C C 178.37 . 1 27 7 LEU CA C 54.16 . 1 28 7 LEU HA H 4.93 . 1 29 8 GLU N N 122.48 . 1 30 8 GLU H H 9.06 . 1 31 8 GLU C C 177.27 . 1 32 8 GLU CA C 55.96 . 1 33 8 GLU HA H 4.29 . 1 34 9 LYS N N 120.38 . 1 35 9 LYS H H 8.84 . 1 36 9 LYS C C 176.37 . 1 37 9 LYS CA C 57.56 . 1 38 9 LYS HA H 4.44 . 1 40 10 GLU H H 7.55 . 1 41 10 GLU C C 172.17 . 1 42 10 GLU CA C 53.26 . 1 43 10 GLU HA H 4.59 . 1 44 11 PRO C C 176.07 . 1 45 11 PRO CA C 62.66 . 1 46 12 ILE N N 125.98 . 1 47 12 ILE H H 9.43 . 1 48 12 ILE C C 178.67 . 1 49 12 ILE CA C 61.46 . 1 50 12 ILE HA H 3.88 . 1 51 13 VAL N N 133.28 . 1 52 13 VAL H H 8.69 . 1 53 13 VAL C C 177.77 . 1 54 13 VAL CA C 65.36 . 1 55 13 VAL HA H 3.65 . 1 56 14 GLY N N 115.38 . 1 57 14 GLY H H 8.79 . 1 58 14 GLY C C 173.77 . 1 59 14 GLY CA C 45.36 . 1 60 15 ALA N N 122.58 . 1 61 15 ALA H H 6.96 . 1 62 15 ALA C C 176.87 . 1 63 15 ALA CA C 50.86 . 1 64 15 ALA HA H 4.57 . 1 65 16 GLU N N 126.68 . 1 66 16 GLU H H 8.97 . 1 67 16 GLU C C 175.07 . 1 68 16 GLU CA C 57.86 . 1 69 16 GLU HA H 4.56 . 1 70 17 THR N N 122.68 . 1 71 17 THR H H 8.56 . 1 73 17 THR CA C 61.66 . 1 74 17 THR HA H 5.33 . 1 75 18 PHE N N 128.38 . 1 76 18 PHE H H 9.41 . 1 77 18 PHE CA C 55.86 . 1 78 18 PHE HA H 4.34 . 1 79 19 TYR N N 125.68 . 1 80 19 TYR H H 9.19 . 1 81 19 TYR C C 176.37 . 1 82 19 TYR CA C 57.36 . 1 83 19 TYR HA H 5.18 . 1 84 20 VAL N N 116.98 . 1 85 20 VAL H H 8.40 . 1 86 20 VAL C C 175.37 . 1 87 20 VAL CA C 59.36 . 1 88 20 VAL HA H 5.60 . 1 89 21 ASP N N 119.98 . 1 90 21 ASP H H 8.55 . 1 92 21 ASP CA C 53.46 . 1 93 21 ASP HA H 5.05 . 1 94 22 GLY N N 109.58 . 1 95 22 GLY H H 8.28 . 1 96 22 GLY CA C 45.56 . 1 97 22 GLY HA2 H 4.94 . 2 98 22 GLY HA3 H 3.50 . 2 99 23 ALA N N 123.88 . 1 100 23 ALA H H 8.52 . 1 101 23 ALA C C 175.47 . 1 102 23 ALA CA C 52.46 . 1 103 23 ALA HA H 4.64 . 1 104 24 ALA N N 121.48 . 1 105 24 ALA H H 8.52 . 1 106 24 ALA C C 175.57 . 1 107 24 ALA CA C 50.66 . 1 108 24 ALA HA H 5.09 . 1 109 25 ASN N N 121.68 . 1 110 25 ASN C C 176.97 . 1 111 25 ASN CA C 52.76 . 1 112 25 ASN HA H 4.83 . 1 113 26 ARG N N 128.58 . 1 114 26 ARG H H 9.10 . 1 115 26 ARG C C 176.87 . 1 116 26 ARG CA C 59.06 . 1 117 26 ARG HA H 4.15 . 1 118 27 GLU N N 118.38 . 1 119 27 GLU H H 8.41 . 1 120 27 GLU C C 178.67 . 1 121 27 GLU CA C 58.86 . 1 122 27 GLU HA H 4.34 . 1 123 28 THR N N 108.58 . 1 124 28 THR H H 8.06 . 1 125 28 THR C C 176.37 . 1 126 28 THR CA C 62.06 . 1 127 28 THR HA H 4.29 . 1 128 29 LYS N N 116.38 . 1 129 29 LYS H H 8.08 . 1 130 29 LYS C C 173.77 . 1 131 29 LYS CA C 58.26 . 1 132 29 LYS HA H 3.89 . 1 133 30 LEU N N 119.28 . 1 134 30 LEU H H 7.45 . 1 136 30 LEU CA C 54.46 . 1 137 30 LEU HA H 4.86 . 1 139 31 GLY H H 8.02 . 1 140 31 GLY CA C 45.06 . 1 141 31 GLY HA2 H 5.03 . 2 142 31 GLY HA3 H 3.61 . 2 143 32 LYS C C 174.37 . 1 144 32 LYS CA C 55.26 . 1 145 32 LYS HA H 5.46 . 1 146 33 ALA N N 122.58 . 1 147 33 ALA H H 8.49 . 1 148 33 ALA C C 175.87 . 1 149 33 ALA CA C 50.26 . 1 150 33 ALA HA H 5.27 . 1 151 34 GLY N N 106.98 . 1 152 34 GLY H H 8.70 . 1 153 34 GLY C C 182.77 . 1 154 34 GLY CA C 46.96 . 1 155 34 GLY HA2 H 4.40 . 2 156 34 GLY HA3 H 4.32 . 2 157 35 TYR N N 111.88 . 1 158 35 TYR H H 8.48 . 1 159 35 TYR C C 174.57 . 1 160 35 TYR CA C 55.46 . 1 161 35 TYR HA H 6.04 . 1 162 36 VAL N N 116.18 . 1 163 36 VAL H H 8.69 . 1 164 36 VAL C C 175.87 . 1 165 36 VAL CA C 61.16 . 1 166 36 VAL HA H 5.24 . 1 167 37 THR N N 115.48 . 1 168 37 THR H H 8.94 . 1 169 37 THR C C 176.97 . 1 170 37 THR CA C 57.76 . 1 171 37 THR HA H 6.28 . 1 172 38 ASN N N 119.98 . 1 173 38 ASN H H 9.05 . 1 174 38 ASN C C 175.77 . 1 175 38 ASN CA C 54.46 . 1 176 38 ASN HA H 4.62 . 1 177 39 ARG N N 118.98 . 1 178 39 ARG H H 8.12 . 1 179 39 ARG C C 176.57 . 1 180 39 ARG CA C 55.46 . 1 181 39 ARG HA H 4.68 . 1 182 40 GLY N N 108.38 . 1 183 40 GLY H H 7.87 . 1 184 40 GLY C C 174.67 . 1 185 40 GLY CA C 45.86 . 1 186 40 GLY HA2 H 4.21 . 2 187 40 GLY HA3 H 3.82 . 2 188 41 ARG N N 118.68 . 1 189 41 ARG H H 7.20 . 1 190 41 ARG C C 175.47 . 1 191 41 ARG CA C 56.56 . 1 192 41 ARG HA H 4.71 . 1 193 42 GLN N N 118.68 . 1 194 42 GLN H H 8.50 . 1 195 42 GLN C C 174.17 . 1 196 42 GLN CA C 55.16 . 1 197 42 GLN HA H 5.22 . 1 198 43 LYS N N 124.18 . 1 199 43 LYS H H 7.77 . 1 200 43 LYS C C 173.07 . 1 201 43 LYS CA C 56.76 . 1 202 43 LYS HA H 4.23 . 1 203 44 VAL N N 124.08 . 1 204 44 VAL H H 8.15 . 1 205 44 VAL C C 174.87 . 1 206 44 VAL CA C 61.06 . 1 207 44 VAL HA H 4.90 . 1 208 45 VAL N N 124.58 . 1 209 45 VAL H H 9.26 . 1 210 45 VAL C C 174.77 . 1 211 45 VAL CA C 59.96 . 1 212 45 VAL HA H 4.69 . 1 213 46 THR N N 118.88 . 1 214 46 THR H H 8.41 . 1 215 46 THR C C 174.17 . 1 216 46 THR CA C 62.26 . 1 217 46 THR HA H 4.96 . 1 218 47 LEU N N 128.68 . 1 219 47 LEU H H 8.92 . 1 220 47 LEU C C 175.27 . 1 221 47 LEU CA C 54.06 . 1 222 47 LEU HA H 4.78 . 1 223 48 THR N N 112.28 . 1 224 48 THR H H 8.13 . 1 225 48 THR C C 173.87 . 1 226 48 THR CA C 60.46 . 1 227 48 THR HA H 4.67 . 1 228 49 ASP N N 122.88 . 1 229 49 ASP H H 8.57 . 1 230 49 ASP C C 175.27 . 1 231 49 ASP CA C 55.26 . 1 232 49 ASP HA H 4.32 . 1 233 50 THR N N 115.38 . 1 234 50 THR H H 8.91 . 1 235 50 THR C C 173.97 . 1 236 50 THR CA C 60.06 . 1 237 50 THR HA H 4.88 . 1 238 51 THR N N 109.88 . 1 239 51 THR H H 8.18 . 1 240 51 THR C C 175.27 . 1 241 51 THR CA C 58.86 . 1 242 51 THR HA H 4.63 . 1 243 52 ASN N N 119.48 . 1 244 52 ASN H H 8.14 . 1 245 52 ASN C C 177.37 . 1 246 52 ASN CA C 58.06 . 1 247 52 ASN HA H 4.15 . 1 248 53 GLN N N 119.08 . 1 249 53 GLN H H 8.59 . 1 250 53 GLN C C 178.07 . 1 251 53 GLN CA C 60.16 . 1 252 53 GLN HA H 3.74 . 1 253 54 LYS N N 117.68 . 1 254 54 LYS H H 7.44 . 1 255 54 LYS C C 179.77 . 1 256 54 LYS CA C 60.86 . 1 257 54 LYS HA H 3.88 . 1 258 55 THR N N 112.48 . 1 259 55 THR H H 8.21 . 1 260 55 THR C C 176.97 . 1 261 55 THR CA C 66.96 . 1 262 55 THR HA H 3.79 . 1 263 56 GLU N N 122.28 . 1 264 56 GLU H H 7.79 . 1 265 56 GLU C C 180.17 . 1 266 56 GLU CA C 59.86 . 1 267 56 GLU HA H 3.94 . 1 268 57 LEU N N 118.58 . 1 269 57 LEU H H 7.53 . 1 270 57 LEU C C 178.97 . 1 271 57 LEU CA C 57.76 . 1 272 57 LEU HA H 4.06 . 1 273 58 GLN N N 121.38 . 1 274 58 GLN H H 8.90 . 1 275 58 GLN C C 178.07 . 1 276 58 GLN CA C 58.86 . 1 277 58 GLN HA H 4.02 . 1 278 59 ALA N N 121.58 . 1 279 59 ALA H H 7.93 . 1 280 59 ALA C C 178.77 . 1 281 59 ALA CA C 56.06 . 1 282 59 ALA HA H 3.99 . 1 283 60 ILE N N 116.18 . 1 284 60 ILE H H 6.91 . 1 285 60 ILE C C 177.27 . 1 286 60 ILE CA C 65.76 . 1 287 60 ILE HA H 3.49 . 1 288 61 TYR N N 120.38 . 1 289 61 TYR H H 8.17 . 1 290 61 TYR C C 177.17 . 1 291 61 TYR CA C 61.46 . 1 292 61 TYR HA H 4.03 . 1 293 62 LEU N N 119.48 . 1 294 62 LEU H H 8.51 . 1 295 62 LEU C C 178.27 . 1 296 62 LEU CA C 57.96 . 1 297 62 LEU HA H 3.84 . 1 298 63 ALA N N 118.58 . 1 299 63 ALA H H 7.24 . 1 300 63 ALA C C 179.67 . 1 301 63 ALA CA C 54.06 . 1 302 63 ALA HA H 3.27 . 1 303 64 LEU N N 117.78 . 1 304 64 LEU H H 7.72 . 1 305 64 LEU C C 177.97 . 1 306 64 LEU CA C 57.86 . 1 307 64 LEU HA H 3.37 . 1 308 65 GLN N N 118.48 . 1 309 65 GLN H H 8.21 . 1 310 65 GLN C C 178.67 . 1 311 65 GLN CA C 59.26 . 1 312 65 GLN HA H 3.69 . 1 313 66 ASP N N 116.38 . 1 314 66 ASP H H 7.45 . 1 315 66 ASP C C 175.47 . 1 316 66 ASP CA C 54.76 . 1 317 66 ASP HA H 4.74 . 1 318 67 SER N N 113.88 . 1 319 67 SER H H 7.05 . 1 320 67 SER C C 176.07 . 1 321 67 SER CA C 56.36 . 1 322 67 SER HA H 4.54 . 1 323 68 GLY N N 105.58 . 1 324 68 GLY H H 8.32 . 1 325 68 GLY C C 174.17 . 1 326 68 GLY CA C 44.06 . 1 327 69 LEU N N 118.68 . 1 328 69 LEU H H 8.35 . 1 329 69 LEU C C 176.77 . 1 330 69 LEU CA C 57.86 . 1 331 69 LEU HA H 4.07 . 1 332 70 GLU N N 116.18 . 1 333 70 GLU H H 7.57 . 1 334 70 GLU C C 175.17 . 1 335 70 GLU CA C 53.96 . 1 336 70 GLU HA H 5.83 . 1 337 71 VAL N N 120.58 . 1 338 71 VAL H H 8.06 . 1 339 71 VAL C C 170.27 . 1 340 71 VAL CA C 61.36 . 1 341 71 VAL HA H 4.64 . 1 342 72 ASN N N 123.78 . 1 343 72 ASN H H 7.92 . 1 345 72 ASN CA C 52.06 . 1 346 72 ASN HA H 5.93 . 1 347 73 ILE N N 126.18 . 1 348 73 ILE H H 9.75 . 1 349 73 ILE CA C 61.36 . 1 350 74 VAL N N 127.18 . 1 351 74 VAL H H 8.93 . 1 352 74 VAL C C 175.77 . 1 353 74 VAL CA C 60.86 . 1 354 74 VAL HA H 5.00 . 1 356 75 THR H H 8.76 . 1 359 75 THR HA H 5.18 . 1 361 77 SER CA C 57.16 . 1 362 77 SER HA H 4.63 . 1 363 78 GLN N N 129.58 . 1 364 78 GLN H H 8.70 . 1 365 78 GLN CA C 58.46 . 1 366 78 GLN HA H 3.96 . 1 367 79 TYR N N 121.28 . 1 368 79 TYR H H 8.40 . 1 369 79 TYR C C 177.27 . 1 370 79 TYR CA C 60.46 . 1 371 79 TYR HA H 4.26 . 1 372 80 ALA N N 122.58 . 1 373 80 ALA H H 8.40 . 1 374 80 ALA C C 179.17 . 1 375 80 ALA CA C 54.96 . 1 376 80 ALA HA H 3.59 . 1 377 81 LEU N N 115.88 . 1 378 81 LEU H H 7.54 . 1 379 81 LEU C C 178.97 . 1 380 81 LEU CA C 58.16 . 1 381 81 LEU HA H 3.80 . 1 382 82 GLY N N 105.48 . 1 383 82 GLY H H 7.90 . 1 384 82 GLY C C 176.97 . 1 385 82 GLY CA C 46.96 . 1 386 82 GLY HA2 H 3.80 . 1 387 82 GLY HA3 H 3.80 . 1 388 83 ILE N N 121.68 . 1 389 83 ILE H H 7.39 . 1 390 83 ILE C C 177.67 . 1 391 83 ILE CA C 63.16 . 1 392 83 ILE HA H 3.84 . 1 393 84 ILE N N 118.48 . 1 394 84 ILE H H 7.39 . 1 395 84 ILE C C 178.37 . 1 396 84 ILE CA C 64.46 . 1 397 84 ILE HA H 3.65 . 1 398 85 GLN N N 117.68 . 1 399 85 GLN H H 8.03 . 1 400 85 GLN C C 176.57 . 1 401 85 GLN CA C 57.66 . 1 402 85 GLN HA H 4.42 . 1 403 86 ALA N N 121.98 . 1 404 86 ALA H H 7.38 . 1 405 86 ALA C C 176.77 . 1 406 86 ALA CA C 52.76 . 1 407 86 ALA HA H 4.35 . 1 409 87 GLN H H 7.95 . 1 410 87 GLN C C 173.47 . 1 411 87 GLN CA C 55.26 . 1 412 87 GLN HA H 4.40 . 1 413 88 PRO C C 176.87 . 1 414 88 PRO CA C 63.66 . 1 415 88 PRO HA H 4.43 . 1 416 89 ASP N N 119.98 . 1 417 89 ASP H H 8.37 . 1 418 89 ASP C C 176.67 . 1 419 89 ASP CA C 54.36 . 1 420 89 ASP HA H 4.61 . 1 421 90 GLN N N 119.48 . 1 422 90 GLN H H 8.21 . 1 423 90 GLN C C 176.07 . 1 424 90 GLN CA C 56.56 . 1 425 90 GLN HA H 4.32 . 1 426 91 SER N N 116.48 . 1 427 91 SER H H 8.50 . 1 428 91 SER C C 175.27 . 1 429 91 SER CA C 59.26 . 1 430 91 SER HA H 4.40 . 1 431 92 GLU N N 123.18 . 1 432 92 GLU H H 8.34 . 1 433 92 GLU C C 176.67 . 1 434 92 GLU CA C 56.86 . 1 435 92 GLU HA H 4.39 . 1 436 93 SER N N 115.38 . 1 437 93 SER H H 7.98 . 1 438 93 SER C C 175.47 . 1 439 93 SER CA C 58.76 . 1 440 93 SER HA H 4.31 . 1 441 94 GLU N N 127.68 . 1 442 94 GLU H H 8.76 . 1 443 94 GLU C C 178.37 . 1 444 94 GLU CA C 59.86 . 1 445 94 GLU HA H 4.10 . 1 446 95 LEU N N 120.98 . 1 447 95 LEU H H 7.84 . 1 448 95 LEU C C 178.87 . 1 449 95 LEU CA C 57.66 . 1 450 95 LEU HA H 4.10 . 1 451 96 VAL N N 118.88 . 1 452 96 VAL H H 7.68 . 1 453 96 VAL C C 177.77 . 1 454 96 VAL CA C 67.86 . 1 455 96 VAL HA H 3.37 . 1 456 97 ASN N N 118.18 . 1 457 97 ASN H H 8.00 . 1 458 97 ASN C C 178.47 . 1 459 97 ASN CA C 57.06 . 1 460 97 ASN HA H 4.40 . 1 461 98 GLN N N 120.88 . 1 462 98 GLN H H 8.07 . 1 463 98 GLN C C 179.57 . 1 464 98 GLN CA C 59.36 . 1 465 98 GLN HA H 4.07 . 1 466 99 ILE N N 122.68 . 1 467 99 ILE H H 8.06 . 1 468 99 ILE C C 177.67 . 1 469 99 ILE CA C 66.56 . 1 470 99 ILE HA H 3.52 . 1 471 100 ILE N N 122.28 . 1 472 100 ILE H H 8.53 . 1 473 100 ILE C C 177.47 . 1 474 100 ILE CA C 66.16 . 1 475 100 ILE HA H 3.36 . 1 476 101 GLU N N 117.68 . 1 477 101 GLU H H 7.91 . 1 478 101 GLU C C 179.57 . 1 479 101 GLU CA C 59.86 . 1 480 101 GLU HA H 3.93 . 1 481 102 GLN N N 115.48 . 1 482 102 GLN H H 7.46 . 1 483 102 GLN C C 178.97 . 1 484 102 GLN CA C 57.96 . 1 485 102 GLN HA H 3.94 . 1 486 103 LEU N N 121.88 . 1 487 103 LEU H H 8.42 . 1 488 103 LEU C C 179.67 . 1 489 103 LEU CA C 58.86 . 1 490 103 LEU HA H 3.58 . 1 491 104 ILE N N 116.28 . 1 492 104 ILE H H 7.91 . 1 493 104 ILE C C 176.97 . 1 494 104 ILE CA C 64.96 . 1 495 104 ILE HA H 3.79 . 1 496 105 LYS N N 117.58 . 1 497 105 LYS H H 6.97 . 1 498 105 LYS C C 177.97 . 1 499 105 LYS CA C 57.36 . 1 500 105 LYS HA H 4.22 . 1 501 106 LYS N N 117.48 . 1 502 106 LYS H H 7.19 . 1 503 106 LYS C C 177.17 . 1 504 106 LYS CA C 54.56 . 1 505 106 LYS HA H 4.27 . 1 506 107 GLU N N 121.78 . 1 507 107 GLU H H 9.03 . 1 508 107 GLU C C 178.07 . 1 509 107 GLU CA C 58.76 . 1 510 107 GLU HA H 4.37 . 1 511 108 LYS N N 115.78 . 1 512 108 LYS H H 7.69 . 1 513 108 LYS C C 174.47 . 1 514 108 LYS CA C 56.36 . 1 515 108 LYS HA H 4.93 . 1 516 109 VAL N N 122.18 . 1 517 109 VAL H H 9.07 . 1 518 109 VAL C C 173.07 . 1 519 109 VAL CA C 60.56 . 1 520 109 VAL HA H 4.98 . 1 521 110 TYR N N 130.58 . 1 522 110 TYR H H 8.44 . 1 523 110 TYR C C 172.57 . 1 524 110 TYR CA C 56.56 . 1 525 110 TYR HA H 4.80 . 1 526 111 LEU N N 130.08 . 1 527 111 LEU H H 7.93 . 1 528 111 LEU C C 174.37 . 1 529 111 LEU CA C 53.06 . 1 530 111 LEU HA H 5.31 . 1 531 112 ALA N N 126.08 . 1 532 112 ALA H H 8.38 . 1 533 112 ALA C C 174.57 . 1 534 112 ALA CA C 51.16 . 1 535 112 ALA HA H 4.32 . 1 537 113 ALA H H 8.21 . 1 540 113 ALA HA H 5.50 . 1 542 118 LYS H H 7.74 . 1 544 118 LYS CA C 58.76 . 1 545 118 LYS HA H 4.06 . 1 546 119 GLY CA C 45.66 . 1 547 119 GLY HA2 H 4.03 . 2 548 119 GLY HA3 H 3.83 . 2 549 120 ILE N N 120.48 . 1 550 120 ILE H H 7.87 . 1 551 120 ILE C C 177.17 . 1 552 120 ILE CA C 61.16 . 1 553 120 ILE HA H 4.15 . 1 554 121 GLY N N 114.78 . 1 555 121 GLY H H 8.66 . 1 558 121 GLY HA2 H 3.93 . 1 559 121 GLY HA3 H 3.93 . 1 561 122 GLY H H 8.13 . 1 562 123 ASN C C 174.57 . 1 563 123 ASN CA C 54.06 . 1 564 123 ASN HA H 4.61 . 1 566 124 GLU H H 8.57 . 1 569 124 GLU HA H 4.24 . 1 570 133 GLY N N 110.98 . 1 571 133 GLY H H 8.59 . 1 572 133 GLY C C 178.37 . 1 573 133 GLY CA C 45.46 . 1 574 133 GLY HA2 H 3.95 . 2 575 133 GLY HA3 H 3.80 . 2 576 134 ILE N N 120.68 . 1 577 134 ILE H H 8.03 . 1 578 134 ILE C C 177.37 . 1 579 134 ILE CA C 64.56 . 1 580 134 ILE HA H 4.22 . 1 581 135 ARG N N 114.98 . 1 582 135 ARG H H 7.10 . 1 583 135 ARG C C 175.77 . 1 584 135 ARG CA C 56.06 . 1 585 135 ARG HA H 4.40 . 1 586 136 LYS N N 123.68 . 1 587 136 LYS H H 8.25 . 1 588 136 LYS C C 176.07 . 1 589 136 LYS CA C 56.56 . 1 590 136 LYS HA H 4.35 . 1 591 137 VAL N N 123.28 . 1 592 137 VAL H H 8.15 . 1 594 137 VAL CA C 62.66 . 1 595 137 VAL HA H 4.11 . 1 597 138 LEU H H 7.83 . 1 599 138 LEU HA H 4.20 . 1 stop_ save_