data_4221 #Corrected using PDB structure: 1BM4A # #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 # 26 Y HA 4.19 3.45 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.15 N/A N/A N/A N/A -0.13 # #bmr4221.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4221.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.07 N/A N/A N/A N/A +/-0.13 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.395 N/A N/A N/A N/A 0.523 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.190 N/A N/A N/A N/A 0.341 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structures of Human Immunodeficiency Virus Type 1 (HIV-1) and Moloney Murine Leukemia Virus (MoMLV) Capsid Protein Major Homology Region Peptide Analogs by NMR Spectroscopy ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Clish C. B. . 2 Peyton D. H. . 3 Barklis E. . . stop_ _BMRB_accession_number 4221 _BMRB_flat_file_name bmr4221.str _Entry_type new _Submission_date 1998-07-29 _Accession_date 1998-07-29 _Entry_origination author _NMR_STAR_version 2.1.1 _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' 185 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structures of Human Immunodeficiency Virus Type 1 (HIV-1) and Moloney Murine Leukemia Virus (MoMLV) Capsid Protein Major Homology Region Peptide Analogs by NMR Spectroscopy ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 99013448 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Clish C. B. . 2 Peyton D. H. . 3 Barklis E. . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_name_full "European Journal of Biochemistry" _Journal_volume 257 _Page_first 69 _Page_last 77 _Year 1998 loop_ _Keyword 'MoMLV' 'Mu-MLV' 'Capsid' 'MHR' 'major homology region' stop_ save_ ################################## # Molecular system description # ################################## save_system_MoMLV _Saveframe_category molecular_system _Mol_system_name "Moloney Murine Leukemia Virus Capsid Protein" _Abbreviation_common MoMLV _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MoMLV $MoMLV stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1BM4 "A Chain A, Momlv Capsid Protein Major Homology Region Peptide Analog" . stop_ save_ ######################## # Monomeric polymers # ######################## save_MoMLV _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Moloney Murine Leukemia Virus Capsid Protein" _Name_variant . _Abbreviation_common MoMLV _Mol_thiol_state 'all free' ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; CAKVKGITQGPNESPSAFLE RLKEAYRRYTPY ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 ALA 3 LYS 4 VAL 5 LYS 6 GLY 7 ILE 8 THR 9 GLN 10 GLY 11 PRO 12 ASN 13 GLU 14 SER 15 PRO 16 SER 17 ALA 18 PHE 19 LEU 20 GLU 21 ARG 22 LEU 23 LYS 24 GLU 25 ALA 26 TYR 27 ARG 28 ARG 29 TYR 30 THR 31 PRO 32 TYR stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-06-24 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 1BM4 "A Chain A, Momlv Capsid Protein MajorHomology Region Peptide Analog" 100.00 32 100 100 9e-12 DBJ BAC30735.1 "unnamed protein product [Mus musculus]" 5.97 536 100 100 10e-11 DBJ BAA22065.1 "gag polyprotein [Friend murine leukemiavirus]" 5.95 538 100 100 10e-11 DBJ BAA22064.1 "gag-pol polyprotein (precursor protein)[Friend murine leukemia virus]" 1.84 1738 100 100 10e-11 EMBL CAA40759.1 "gag [Cas-Br-E murine leukemia virus]" 5.97 536 100 100 10e-11 EMBL CAA24507.1 "unnamed protein product [Murine sarcomavirus]" 5.95 538 100 100 10e-11 EMBL CAA74195.1 "polyprotein [Murine leukemia virus]" 5.95 538 100 100 10e-11 EMBL CAA77478.1 "gag protein [Friend murine leukemiavirus]" 5.95 538 100 100 10e-11 EMBL CAA26560.1 "Pr65 [Friend murine leukemia virus]" 5.94 539 100 100 10e-11 GenBank AAA46518.1 "gag peptide" 5.96 537 100 100 10e-11 GenBank AAA92678.1 "gag polyprotein" 5.96 537 100 100 10e-11 GenBank AAB86911.1 "gag polyprotein [Rauscher murine leukemiavirus]" 5.95 538 100 100 10e-11 GenBank AAG29093.1 "putative gag-pro-pol polyprotein [DG-75Murine leukemia virus]" 1.85 1733 100 100 10e-11 GenBank AAP37287.1 "gag-pol polyprotein [Murine leukemiavirus]" 1.85 1734 100 100 10e-11 PIR FOMVMU "gag polyprotein - Moloney murine sarcomavirus (strain MuSVts110)" 6.84 468 100 100 10e-11 PIR FOMVMB "gag polyprotein - murine leukemia virus(strain BM5 ECO)" 5.96 537 100 100 10e-11 PIR FOMVRV "gag polyprotein - radiation murine leukemiavirus" 5.96 537 100 100 10e-11 PIR S35474 "gag polyprotein - Friend murine leukemiavirus (strain PVC-211)" 5.95 538 100 100 10e-11 PIR S70394 "gag polyprotein - Friend murine leukemiavirus (strain FB29)" 5.95 538 100 100 10e-11 PRF 0711245A "protein gag/pol/env" 1.27 2514 100 100 10e-11 REF NP_955527.1 "CA [Moloney murine sarcoma virus]" 12.17 263 100 100 10e-11 REF NP_955585.1 "p30 CA [Murine leukemia virus]" 12.17 263 100 100 10e-11 REF NP_040335.1 "gag polyprotein [Murine sarcoma virus]" 5.95 538 100 100 10e-11 REF NP_044737.1 "gag polyprotein [Rauscher murineleukemia virus]" 5.95 538 100 100 10e-11 REF NP_057858.1 "Pr65 [Moloney murine sarcoma virus]" 5.95 538 100 100 10e-11 SWISS-PROT P32594 "GAG_MSVMT GAG polyprotein [Contains: Coreprotein P15; Inner coat protein P12; Core shell proteinP30]" 6.84 468 100 100 10e-11 SWISS-PROT P27460 "GAG_MLVCB Gag polyprotein [Contains: Coreprotein p15; Inner coat protein p12; Core shell proteinp30; Nucleoprotein p10]" 5.97 536 100 100 10e-11 SWISS-PROT P11269 "GAG_MLVRD Gag polyprotein [Contains: Coreprotein P15; Inner coat protein P12; Core shell proteinP30; Nucleoprotein P10]" 5.96 537 100 100 10e-11 SWISS-PROT P26805 "GAG_MLVFP GAG polyprotein (Core polyprotein)[Contains: Matrix protein P15; RNA bindingphosphoprotein P12; Capsid protein P30; Nuclecapsidprotein P10]" 5.95 538 100 100 10e-11 SWISS-PROT P26807 "GAG_MLVF5 Gag polyprotein (Core polyprotein)[Contains: Matrix protein p15; RNA bindingphosphoprotein p12; Capsid protein p30; Nuclecapsidprotein p10]" 5.94 539 100 100 10e-11 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MoMLV mouse . . . . . 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 $MoMLV 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MoMLV . mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; NOESY COSY TOCSY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.1 . n/a temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio . H 1 . ppm . . . . . . . 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_chem_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name MoMLV 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 1 CYS HA H 4.25 . . 2 1 CYS HB3 H 3.10 . . 3 1 CYS HB2 H 3.16 . . 4 2 ALA H H 8.68 . . 5 2 ALA HA H 4.40 . . 6 2 ALA HB H 1.42 . . 7 3 LYS H H 8.21 . . 8 3 LYS HA H 4.36 . . 9 3 LYS HE2 H 3.00 . . 10 3 LYS HE3 H 3.00 . . 11 3 LYS HD2 H 1.70 . . 12 3 LYS HD3 H 1.70 . . 13 3 LYS HB2 H 1.81 . . 14 3 LYS HB3 H 1.81 . . 15 3 LYS HG2 H 1.46 . . 16 3 LYS HG3 H 1.46 . . 17 4 VAL H H 7.85 . . 18 4 VAL HA H 4.14 . . 19 4 VAL HB H 2.06 . . 20 4 VAL HG1 H 0.93 . . 21 4 VAL HG2 H 0.93 . . 22 5 LYS H H 8.21 . . 23 5 LYS HA H 4.30 . . 24 5 LYS HB2 H 1.81 . . 25 5 LYS HB3 H 1.81 . . 26 5 LYS HD2 H 1.70 . . 27 5 LYS HD3 H 1.70 . . 28 5 LYS HG2 H 1.46 . . 29 5 LYS HG3 H 1.46 . . 30 6 GLY H H 8.20 . . 31 6 GLY HA2 H 3.96 . . 32 6 GLY HA3 H 3.96 . . 33 7 ILE H H 7.83 . . 34 7 ILE HA H 4.26 . . 35 7 ILE HD1 H 0.86 . . 36 7 ILE HB H 1.89 . . 37 7 ILE HG13 H 1.18 . . 38 7 ILE HG2 H 0.92 . . 39 7 ILE HG12 H 1.46 . . 40 8 THR H H 7.99 . . 41 8 THR HA H 4.39 . . 42 8 THR HB H 4.25 . . 43 8 THR HG2 H 1.20 . . 44 9 GLN H H 8.17 . . 45 9 GLN HA H 4.45 . . 46 9 GLN HG2 H 2.36 . . 47 9 GLN HG3 H 2.14 . . 48 9 GLN HB2 H 1.99 . . 49 9 GLN HB3 H 1.99 . . 50 10 GLY H H 8.15 . . 51 10 GLY HA2 H 4.10 . . 52 10 GLY HA3 H 4.10 . . 53 11 PRO HA H 4.42 . . 54 11 PRO HD3 H 3.65 . . 55 11 PRO HD2 H 3.56 . . 56 12 ASN H H 8.36 . . 57 12 ASN HA H 4.67 . . 58 12 ASN HB2 H 2.80 . . 59 12 ASN HB3 H 2.80 . . 60 12 ASN HD21 H 7.50 . . 61 12 ASN HD22 H 6.77 . . 62 13 GLU H H 8.03 . . 63 13 GLU HA H 4.48 . . 64 13 GLU HG2 H 2.44 . . 65 13 GLU HG3 H 2.18 . . 66 13 GLU HB2 H 1.96 . . 67 13 GLU HB3 H 1.96 . . 68 14 SER H H 8.07 . . 69 14 SER HA H 4.81 . . 70 14 SER HB2 H 3.96 . . 71 14 SER HB3 H 3.96 . . 72 15 PRO HA H 4.45 . . 73 15 PRO HG3 H 2.14 . . 74 15 PRO HG2 H 2.04 . . 75 16 SER H H 7.92 . . 76 16 SER HA H 4.19 . . 77 16 SER HB2 H 3.92 . . 78 16 SER HB3 H 3.92 . . 79 17 ALA H H 7.92 . . 80 17 ALA HA H 4.19 . . 81 17 ALA HB H 1.50 . . 82 18 PHE H H 7.95 . . 83 18 PHE HB2 H 3.21 . . 84 18 PHE HB3 H 3.21 . . 85 18 PHE HA H 4.26 . . 86 18 PHE HD1 H 7.20 . . 87 18 PHE HD2 H 7.20 . . 88 18 PHE HE1 H 7.27 . . 89 18 PHE HE2 H 7.27 . . 90 19 LEU H H 8.16 . . 91 19 LEU HA H 3.98 . . 92 19 LEU HB3 H 1.83 . . 93 19 LEU HD1 H 0.93 . . 94 19 LEU HD2 H 0.93 . . 95 19 LEU HB2 H 1.58 . . 96 20 GLU H H 8.04 . . 97 20 GLU HA H 4.03 . . 98 20 GLU HG2 H 2.51 . . 99 20 GLU HG3 H 2.51 . . 100 20 GLU HB2 H 2.21 . . 101 20 GLU HB3 H 2.12 . . 102 21 ARG H H 7.74 . . 103 21 ARG HE H 7.21 . . 104 21 ARG HA H 4.01 . . 105 21 ARG HD2 H 3.18 . . 106 21 ARG HD3 H 3.18 . . 107 21 ARG HB2 H 1.93 . . 108 21 ARG HB3 H 1.93 . . 109 21 ARG HG2 H 1.81 . . 110 21 ARG HG3 H 1.65 . . 111 22 LEU H H 7.97 . . 112 22 LEU HA H 3.99 . . 113 22 LEU HB2 H 1.58 . . 114 22 LEU HB3 H 1.58 . . 115 22 LEU HG H 1.49 . . 116 22 LEU HD2 H 0.94 . . 117 22 LEU HD1 H 0.78 . . 118 23 LYS H H 8.17 . . 119 23 LYS HA H 3.96 . . 120 23 LYS HD2 H 1.66 . . 121 23 LYS HD3 H 1.66 . . 122 23 LYS HE2 H 2.91 . . 123 23 LYS HE3 H 2.91 . . 124 23 LYS HB2 H 1.91 . . 125 23 LYS HB3 H 1.91 . . 126 23 LYS HG2 H 1.41 . . 127 23 LYS HG3 H 1.41 . . 128 24 GLU H H 7.93 . . 129 24 GLU HA H 4.09 . . 130 24 GLU HG2 H 2.64 . . 131 24 GLU HB2 H 2.16 . . 132 24 GLU HB3 H 2.16 . . 133 24 GLU HG3 H 2.48 . . 134 25 ALA H H 8.06 . . 135 25 ALA HA H 4.11 . . 136 25 ALA HB H 1.47 . . 137 26 TYR H H 8.18 . . 138 26 TYR HB2 H 3.10 . . 139 26 TYR HB3 H 3.10 . . 140 26 TYR HA H 4.34 . . 141 26 TYR HD1 H 7.12 . . 142 26 TYR HD2 H 7.12 . . 143 26 TYR HE1 H 6.78 . . 144 26 TYR HE2 H 6.78 . . 145 27 ARG H H 7.80 . . 146 27 ARG HE H 7.20 . . 147 27 ARG HA H 4.15 . . 148 27 ARG HD2 H 3.18 . . 149 27 ARG HD3 H 3.18 . . 150 27 ARG HB2 H 1.88 . . 151 27 ARG HB3 H 1.88 . . 152 27 ARG HG2 H 1.67 . . 153 27 ARG HG3 H 1.67 . . 154 28 ARG H H 7.82 . . 155 28 ARG HD2 H 3.08 . . 156 28 ARG HD3 H 3.08 . . 157 28 ARG HE H 7.09 . . 158 28 ARG HB2 H 1.70 . . 159 28 ARG HB3 H 1.70 . . 160 28 ARG HG2 H 1.46 . . 161 28 ARG HG3 H 1.46 . . 162 28 ARG HA H 4.17 . . 163 29 TYR H H 7.90 . . 164 29 TYR HA H 4.59 . . 165 29 TYR HB3 H 3.12 . . 166 29 TYR HB2 H 2.90 . . 167 29 TYR HD1 H 7.12 . . 168 29 TYR HD2 H 7.12 . . 169 29 TYR HE1 H 6.78 . . 170 29 TYR HE2 H 6.78 . . 171 30 THR H H 7.56 . . 172 30 THR HA H 4.58 . . 173 30 THR HB H 4.00 . . 174 30 THR HG2 H 1.13 . . 175 31 PRO HA H 4.39 . . 176 31 PRO HG3 H 1.92 . . 177 31 PRO HG2 H 1.82 . . 178 32 TYR H H 7.45 . . 179 32 TYR HA H 4.54 . . 180 32 TYR HB3 H 2.97 . . 181 32 TYR HB2 H 3.09 . . 182 32 TYR HD1 H 7.10 . . 183 32 TYR HD2 H 7.10 . . 184 32 TYR HE1 H 6.83 . . 185 32 TYR HE2 H 6.83 . . stop_ save_