data_15108 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of p1 from the infectious bursal disease virus (IBDV) in dodecylphosphocholin (DPC). ; _BMRB_accession_number 15108 _BMRB_flat_file_name bmr15108.str _Entry_type new _Submission_date 2007-01-23 _Accession_date 2007-01-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Galloux M. . . 2 Libersou S. . . 3 Morellet N. . . 4 Bouaziz S. . . 5 Ouldali M. . . 6 'Da Costa' B. . . 7 Lepault J. . . 8 Delmas B. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 248 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-10-17 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Infectious bursal disease virus, a non-enveloped virus, possesses a capsid-associated peptide that deforms and perforates biological membranes' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17488723 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Galloux M. . . 2 Libersou S. . . 3 Morellet N. . . 4 Bouaziz S. . . 5 'Da Costa' B. . . 6 Ouldali M. . . 7 Lepault J. . . 8 Delmas B. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 282 _Journal_issue 28 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 20774 _Page_last 20784 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name p1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label p1 $IBDV_p1_peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_IBDV_p1_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IBDV_p1_peptide _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; FGFKDIIRAIRRIAVPVVST LFPPAAPLAHAIGEGVDYLL GDEAQA ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 GLY 3 PHE 4 LYS 5 ASP 6 ILE 7 ILE 8 ARG 9 ALA 10 ILE 11 ARG 12 ARG 13 ILE 14 ALA 15 VAL 16 PRO 17 VAL 18 VAL 19 SER 20 THR 21 LEU 22 PHE 23 PRO 24 PRO 25 ALA 26 ALA 27 PRO 28 LEU 29 ALA 30 HIS 31 ALA 32 ILE 33 GLY 34 GLU 35 GLY 36 VAL 37 ASP 38 TYR 39 LEU 40 LEU 41 GLY 42 ASP 43 GLU 44 ALA 45 GLN 46 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 16489 IBDV_pep46 100.00 46 100.00 100.00 1.10e-22 PDB 2IMU "Nmr Structure Of Pep46 From The Infectious Bursal Disease Virus (Ibdv) In Dodecylphosphocholin (Dpc)" 100.00 46 100.00 100.00 1.10e-22 DBJ BAA00391 "unnamed protein product [Infectious bursal disease virus]" 100.00 1012 100.00 100.00 1.66e-20 DBJ BAA00740 "110kD polyprotein [Infectious bursal disease virus]" 100.00 1012 100.00 100.00 1.76e-20 DBJ BAA00741 "110kD polyprotein [Infectious bursal disease virus]" 100.00 993 100.00 100.00 1.86e-20 DBJ BAA00745 "110kD polyprotein [Infectious bursal disease virus]" 100.00 1012 100.00 100.00 1.75e-20 DBJ BAA00954 "VP2 [Infectious bursal disease virus]" 100.00 496 100.00 100.00 4.99e-21 EMBL CAA27629 "polyprotein [Infectious bursal disease virus]" 100.00 1021 100.00 100.00 1.64e-20 EMBL CAA34234 "structural polyprotein [Infectious bursal disease virus CU-1]" 100.00 1012 100.00 100.00 1.76e-20 EMBL CAA58851 "unnamed protein product [Infectious bursal disease virus]" 100.00 1012 100.00 100.00 1.87e-20 EMBL CAA63416 "VP2-4-3 polyprotein [Infectious bursal disease virus]" 100.00 1012 97.83 100.00 3.72e-20 EMBL CAA79983 "unnamed protein product [Infectious bursal disease virus]" 100.00 1013 97.83 100.00 5.32e-20 GB AAA46238 "polyprotein, partial [Infectious bursal disease virus]" 100.00 598 100.00 100.00 4.24e-21 GB AAA52086 "VP2, VP3, and VP4 [Infectious bursal disease virus]" 100.00 1012 100.00 100.00 1.73e-20 GB AAB63594 "structural protein, partial [Infectious bursal disease virus]" 100.00 493 97.83 97.83 7.01e-20 GB AAC06016 "structural polyprotein VP2, VP4, VP3 [Infectious bursal disease virus]" 100.00 1012 100.00 100.00 1.75e-20 GB AAC06017 "structural polyprotein VP2, VP4, VP3 [Infectious bursal disease virus]" 100.00 652 97.83 100.00 1.52e-20 REF NP_690838 "VP2-4-3 polyprotein [Infectious bursal disease virus]" 100.00 1012 97.83 100.00 3.72e-20 SP P08364 "RecName: Full=Structural polyprotein; Short=PP; Contains: RecName: Full=Precursor of VP2; Short=Pre-VP2; Contains: RecName: Ful" 100.00 1012 97.83 97.83 2.10e-19 SP P15480 "RecName: Full=Structural polyprotein; Short=PP; Contains: RecName: Full=Precursor of VP2; Short=Pre-VP2; Contains: RecName: Ful" 100.00 1012 100.00 100.00 1.76e-20 SP P22351 "RecName: Full=Structural polyprotein; Short=PP; Contains: RecName: Full=Precursor of VP2; Short=Pre-VP2; Contains: RecName: Ful" 100.00 1012 100.00 100.00 1.66e-20 SP P25219 "RecName: Full=Structural polyprotein; Short=PP; Contains: RecName: Full=Precursor of VP2; Short=Pre-VP2; Contains: RecName: Ful" 100.00 1012 100.00 100.00 1.75e-20 SP P25220 "RecName: Full=Structural polyprotein; Short=PP; Contains: RecName: Full=Precursor of VP2; Short=Pre-VP2; Contains: RecName: Ful" 100.00 993 100.00 100.00 1.86e-20 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $IBDV_p1_peptide 'Gumboro virus' 10995 Viruses . Avibirnavirus 'Gumboro virus' 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 $IBDV_p1_peptide 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '1mM pep46; 40mM DPC; 90%H2O, 10%D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IBDV_p1_peptide 1 mM 'natural abundance' DPC 40 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 3.5 . pH pressure 1 . atm temperature 333 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 H2O H 1 protons ppm 4.427 . . . . . 1.0 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name p1 _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 2 GLY H H 8.79 0.005 1 2 2 2 GLY HA2 H 4.05 0.005 1 3 2 2 GLY HA3 H 4.37 0.005 1 4 3 3 PHE H H 7.52 0.005 1 5 3 3 PHE HA H 4.24 0.005 1 6 3 3 PHE HB2 H 3.14 0.005 1 7 3 3 PHE HB3 H 3.26 0.005 1 8 3 3 PHE HD1 H 7.28 0.005 1 9 3 3 PHE HD2 H 7.28 0.005 1 10 3 3 PHE HE1 H 7.21 0.005 1 11 3 3 PHE HE2 H 7.21 0.005 1 12 4 4 LYS H H 8.81 0.005 1 13 4 4 LYS HA H 3.86 0.005 1 14 4 4 LYS HB2 H 1.74 0.005 1 15 4 4 LYS HB3 H 1.88 0.005 1 16 4 4 LYS HG2 H 1.38 0.005 1 17 4 4 LYS HG3 H 1.38 0.005 1 18 4 4 LYS HD2 H 1.53 0.005 1 19 4 4 LYS HD3 H 1.53 0.005 1 20 4 4 LYS HE2 H 3.03 0.005 1 21 4 4 LYS HE3 H 3.03 0.005 1 22 5 5 ASP H H 7.52 0.005 1 23 5 5 ASP HA H 4.40 0.005 1 24 5 5 ASP HB2 H 2.61 0.005 1 25 5 5 ASP HB3 H 2.61 0.005 1 26 6 6 ILE H H 7.56 0.005 1 27 6 6 ILE HA H 3.74 0.005 1 28 6 6 ILE HB H 2.07 0.005 1 29 6 6 ILE HG12 H 1.18 0.005 1 30 6 6 ILE HG13 H 1.46 0.005 1 31 6 6 ILE HG2 H 0.91 0.005 4 32 6 6 ILE HD1 H 0.91 0.005 4 33 7 7 ILE H H 7.77 0.005 1 34 7 7 ILE HA H 3.67 0.005 1 35 7 7 ILE HB H 1.92 0.005 1 36 7 7 ILE HG12 H 1.18 0.005 1 37 7 7 ILE HG13 H 1.46 0.005 1 38 7 7 ILE HG2 H 0.91 0.005 1 39 7 7 ILE HD1 H 0.77 0.005 1 40 8 8 ARG H H 7.71 0.005 1 41 8 8 ARG HA H 3.96 0.005 1 42 8 8 ARG HB2 H 1.85 0.005 1 43 8 8 ARG HB3 H 1.97 0.005 1 44 8 8 ARG HG2 H 1.73 0.005 1 45 8 8 ARG HG3 H 1.73 0.005 1 46 8 8 ARG HD2 H 3.27 0.005 1 47 8 8 ARG HD3 H 3.27 0.005 1 48 9 9 ALA H H 7.69 0.005 1 49 9 9 ALA HA H 4.18 0.005 1 50 9 9 ALA HB H 1.58 0.005 1 51 10 10 ILE H H 8.17 0.005 1 52 10 10 ILE HA H 3.74 0.005 1 53 10 10 ILE HB H 2.04 0.005 1 54 10 10 ILE HG12 H 1.85 0.005 1 55 10 10 ILE HG13 H 1.85 0.005 1 56 10 10 ILE HG2 H 0.91 0.005 1 57 10 10 ILE HD1 H 0.77 0.005 1 58 11 11 ARG H H 7.66 0.005 1 59 11 11 ARG HA H 3.96 0.005 1 60 11 11 ARG HB2 H 1.94 0.005 1 61 11 11 ARG HB3 H 2.04 0.005 1 62 11 11 ARG HG2 H 1.71 0.005 1 63 11 11 ARG HG3 H 1.83 0.005 1 64 11 11 ARG HD2 H 3.19 0.005 1 65 11 11 ARG HD3 H 3.19 0.005 1 66 12 12 ARG H H 7.73 0.005 1 67 12 12 ARG HA H 4.24 0.005 1 68 12 12 ARG HB2 H 1.83 0.005 1 69 12 12 ARG HB3 H 2.03 0.005 1 70 12 12 ARG HG2 H 1.74 0.005 1 71 12 12 ARG HG3 H 1.74 0.005 1 72 12 12 ARG HD2 H 3.30 0.005 1 73 12 12 ARG HD3 H 3.34 0.005 1 74 13 13 ILE H H 7.65 0.005 1 75 13 13 ILE HA H 4.25 0.005 1 76 13 13 ILE HB H 2.02 0.005 1 77 13 13 ILE HG12 H 1.34 0.005 1 78 13 13 ILE HG13 H 1.65 0.005 1 79 13 13 ILE HG2 H 0.97 0.005 1 80 13 13 ILE HD1 H 0.89 0.005 1 81 14 14 ALA H H 8.09 0.005 1 82 14 14 ALA HA H 4.21 0.005 1 83 14 14 ALA HB H 1.46 0.005 1 84 15 15 VAL H H 7.94 0.005 1 85 15 15 VAL HA H 3.92 0.005 1 86 15 15 VAL HB H 2.38 0.005 1 87 15 15 VAL HG1 H 1.11 0.005 2 88 15 15 VAL HG2 H 0.98 0.005 2 89 16 16 PRO HA H 4.24 0.005 1 90 16 16 PRO HB2 H 1.91 0.005 1 91 16 16 PRO HB3 H 2.37 0.005 1 92 16 16 PRO HG2 H 2.05 0.005 1 93 16 16 PRO HG3 H 2.18 0.005 1 94 16 16 PRO HD2 H 3.66 0.005 1 95 16 16 PRO HD3 H 3.69 0.005 1 96 17 17 VAL H H 7.43 0.005 1 97 17 17 VAL HA H 3.92 0.005 1 98 17 17 VAL HB H 2.26 0.005 1 99 17 17 VAL HG1 H 1.10 0.005 2 100 17 17 VAL HG2 H 0.98 0.005 2 101 18 18 VAL H H 8.25 0.005 1 102 18 18 VAL HA H 3.83 0.005 1 103 18 18 VAL HB H 2.25 0.005 1 104 18 18 VAL HG1 H 1.08 0.005 2 105 18 18 VAL HG2 H 1.02 0.005 2 106 19 19 SER H H 8.15 0.005 1 107 19 19 SER HA H 4.22 0.005 1 108 19 19 SER HB2 H 4.02 0.005 1 109 19 19 SER HB3 H 3.94 0.005 1 110 20 20 THR H H 7.45 0.005 1 111 20 20 THR HA H 4.27 0.005 1 112 20 20 THR HB H 4.27 0.005 1 113 20 20 THR HG2 H 1.28 0.005 1 114 21 21 LEU H H 7.71 0.005 1 115 21 21 LEU HA H 4.24 0.005 1 116 21 21 LEU HB2 H 1.65 0.005 1 117 21 21 LEU HB3 H 1.65 0.005 1 118 21 21 LEU HG H 1.32 0.005 1 119 21 21 LEU HD1 H 0.92 0.005 2 120 21 21 LEU HD2 H 0.83 0.005 2 121 22 22 PHE H H 7.82 0.005 1 122 22 22 PHE HA H 4.95 0.005 1 123 22 22 PHE HB2 H 3.16 0.005 1 124 22 22 PHE HB3 H 3.05 0.005 1 125 22 22 PHE HD1 H 7.32 0.005 1 126 22 22 PHE HD2 H 7.32 0.005 1 127 22 22 PHE HE1 H 7.23 0.005 1 128 22 22 PHE HE2 H 7.23 0.005 1 129 23 23 PRO HA H 4.71 0.005 1 130 23 23 PRO HB2 H 2.42 0.005 1 131 23 23 PRO HB3 H 2.01 0.005 1 132 23 23 PRO HG2 H 2.11 0.005 1 133 23 23 PRO HG3 H 2.06 0.005 1 134 23 23 PRO HD2 H 3.74 0.005 1 135 23 23 PRO HD3 H 3.51 0.005 1 136 24 24 PRO HA H 4.63 0.005 1 137 24 24 PRO HB2 H 2.16 0.005 1 138 24 24 PRO HB3 H 1.96 0.005 1 139 24 24 PRO HG2 H 1.91 0.005 1 140 24 24 PRO HG3 H 1.91 0.005 1 141 24 24 PRO HD2 H 3.71 0.005 1 142 24 24 PRO HD3 H 3.53 0.005 1 143 25 25 ALA H H 8.06 0.005 1 144 25 25 ALA HA H 4.32 0.005 1 145 25 25 ALA HB H 1.52 0.005 1 146 26 26 ALA H H 8.11 0.005 1 147 26 26 ALA HA H 4.39 0.005 1 148 26 26 ALA HB H 1.56 0.005 1 149 27 27 PRO HA H 4.48 0.005 1 150 27 27 PRO HB2 H 2.43 0.005 1 151 27 27 PRO HB3 H 1.91 0.005 1 152 27 27 PRO HG2 H 2.15 0.005 1 153 27 27 PRO HG3 H 2.09 0.005 1 154 27 27 PRO HD2 H 3.80 0.005 1 155 27 27 PRO HD3 H 3.80 0.005 1 156 28 28 LEU H H 7.80 0.005 1 157 28 28 LEU HA H 4.20 0.005 1 158 28 28 LEU HB2 H 1.80 0.005 1 159 28 28 LEU HB3 H 1.80 0.005 1 160 28 28 LEU HG H 1.73 0.005 1 161 28 28 LEU HD1 H 0.93 0.005 2 162 28 28 LEU HD2 H 0.90 0.005 2 163 29 29 ALA H H 8.24 0.005 1 164 29 29 ALA HA H 3.96 0.005 1 165 29 29 ALA HB H 1.50 0.005 1 166 30 30 HIS H H 8.26 0.005 1 167 30 30 HIS HA H 4.44 0.005 1 168 30 30 HIS HB2 H 3.39 0.005 1 169 30 30 HIS HB3 H 3.39 0.005 1 170 30 30 HIS HD2 H 7.36 0.005 1 171 31 31 ALA H H 7.99 0.005 1 172 31 31 ALA HA H 4.18 0.005 1 173 31 31 ALA HB H 1.57 0.005 1 174 32 32 ILE H H 8.20 0.005 1 175 32 32 ILE HA H 3.73 0.005 1 176 32 32 ILE HB H 1.97 0.005 1 177 32 32 ILE HG12 H 1.82 0.005 1 178 32 32 ILE HG13 H 1.82 0.005 1 179 32 32 ILE HG2 H 0.90 0.005 1 180 32 32 ILE HD1 H 0.82 0.005 1 181 33 33 GLY H H 8.27 0.005 1 182 33 33 GLY HA2 H 3.94 0.005 1 183 33 33 GLY HA3 H 3.67 0.005 1 184 34 34 GLU H H 7.99 0.005 1 185 34 34 GLU HA H 4.18 0.005 1 186 34 34 GLU HB2 H 2.20 0.005 1 187 34 34 GLU HB3 H 2.10 0.005 1 188 34 34 GLU HG2 H 2.45 0.005 1 189 34 34 GLU HG3 H 2.39 0.005 1 190 35 35 GLY H H 8.27 0.005 1 191 35 35 GLY HA2 H 3.94 0.005 1 192 35 35 GLY HA3 H 3.67 0.005 1 193 36 36 VAL H H 8.53 0.005 1 194 36 36 VAL HA H 3.67 0.005 1 195 36 36 VAL HB H 2.26 0.005 1 196 36 36 VAL HG1 H 1.07 0.005 2 197 36 36 VAL HG2 H 0.99 0.005 2 198 37 37 ASP H H 8.16 0.005 1 199 37 37 ASP HA H 4.42 0.005 1 200 37 37 ASP HB2 H 3.00 0.005 1 201 37 37 ASP HB3 H 2.88 0.005 1 202 38 38 TYR H H 8.06 0.005 1 203 38 38 TYR HA H 4.31 0.005 1 204 38 38 TYR HB2 H 3.24 0.005 1 205 38 38 TYR HB3 H 3.24 0.005 1 206 38 38 TYR HD1 H 7.10 0.005 1 207 38 38 TYR HD2 H 7.10 0.005 1 208 38 38 TYR HE1 H 6.83 0.005 1 209 38 38 TYR HE2 H 6.83 0.005 1 210 39 39 LEU H H 7.97 0.005 1 211 39 39 LEU HA H 3.99 0.005 1 212 39 39 LEU HB2 H 1.99 0.005 1 213 39 39 LEU HB3 H 1.99 0.005 1 214 39 39 LEU HG H 1.62 0.005 1 215 39 39 LEU HD1 H 0.97 0.005 2 216 39 39 LEU HD2 H 0.97 0.005 2 217 40 40 LEU H H 8.03 0.005 1 218 40 40 LEU HA H 4.26 0.005 1 219 40 40 LEU HB2 H 1.86 0.005 1 220 40 40 LEU HB3 H 1.86 0.005 1 221 40 40 LEU HG H 1.63 0.005 1 222 40 40 LEU HD1 H 0.98 0.005 2 223 40 40 LEU HD2 H 0.90 0.005 2 224 41 41 GLY H H 7.77 0.005 1 225 41 41 GLY HA2 H 4.00 0.005 1 226 41 41 GLY HA3 H 3.94 0.005 1 227 42 42 ASP H H 8.11 0.005 1 228 42 42 ASP HA H 4.73 0.005 1 229 42 42 ASP HB2 H 2.89 0.005 1 230 42 42 ASP HB3 H 2.77 0.005 1 231 43 43 GLU H H 8.03 0.005 1 232 43 43 GLU HA H 4.33 0.005 1 233 43 43 GLU HB2 H 2.18 0.005 1 234 43 43 GLU HB3 H 2.01 0.005 1 235 43 43 GLU HG2 H 2.45 0.005 1 236 43 43 GLU HG3 H 2.45 0.005 1 237 44 44 ALA H H 7.98 0.005 1 238 44 44 ALA HA H 4.33 0.005 1 239 44 44 ALA HB H 1.43 0.005 1 240 45 45 GLN H H 7.94 0.005 1 241 45 45 GLN HA H 4.34 0.005 1 242 45 45 GLN HB2 H 2.00 0.005 1 243 45 45 GLN HB3 H 2.18 0.005 1 244 45 45 GLN HG2 H 2.25 0.005 1 245 45 45 GLN HG3 H 2.25 0.005 1 246 46 46 ALA H H 7.90 0.005 1 247 46 46 ALA HA H 4.18 0.005 1 248 46 46 ALA HB H 1.59 0.005 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 31 '31,31,32,32,32' stop_ save_