data_16489 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of pep46 from the infectious bursal disease virus (IBDV) in CD3OH/CDCl3 (1/1) ; _BMRB_accession_number 16489 _BMRB_flat_file_name bmr16489.str _Entry_type new _Submission_date 2009-09-10 _Accession_date 2009-09-10 _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 Marie . . 2 Libersou Sonia . . 3 Alves Isabel . . 4 Marquant Rodrigue . . 5 Salgado Gilmar . . 6 Rezaei Human . . 7 Lepault Jean . . 8 Delmas Bernard . . 9 Bouaziz Serge . . 10 Morellet Nelly . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 228 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-08-12 update author 'update entry citation' 2010-05-20 update author 'update entry citation' 2010-04-07 update author 'update chemical shifts, etc.' 2010-04-06 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of a viral peptide inserted in artificial membranes: a view on the early steps of the birnavirus entry process.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20385550 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Galloux Marie . . 2 Libersou Sonia . . 3 Alves Isabel D. . 4 Marquant Rodrigue . . 5 Salgado Gilmar F. . 6 Rezaei Human . . 7 Lepault Jean . . 8 Delmas Bernard . . 9 Bouaziz Serge . . 10 Morellet Nelly . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 285 _Journal_issue 25 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 19409 _Page_last 19421 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name IBDV_pep46 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IBDV_pep46 $IBDV_pep46 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_pep46 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IBDV_pep46 _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 2015-01-30 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 15108 IBDV_p1_peptide 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_pep46 Birnavirus 39742 Viruses . Birnavirus . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $IBDV_pep46 'chemical synthesis' . . . . . 'Pep46 was synthesized by automated solid-phase synthesis using the FMOC strategy' 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 _Isotopic_labeling $IBDV_pep46 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.84 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_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 . K pH 3.5 . pH pressure 1 . atm 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 water H 1 protons ppm . . . . . . 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_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name IBDV_pep46 _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 1 1 PHE HA H 4.32 0.005 1 2 1 1 PHE HB2 H 3.34 0.005 2 3 1 1 PHE HB3 H 3.21 0.005 2 4 1 1 PHE HD1 H 7.38 0.005 3 5 1 1 PHE HE1 H 7.44 0.005 3 6 2 2 GLY H H 8.70 0.005 1 7 2 2 GLY HA2 H 4.26 0.005 2 8 2 2 GLY HA3 H 3.90 0.005 2 9 3 3 PHE H H 8.63 0.005 1 10 3 3 PHE HA H 4.39 0.005 1 11 3 3 PHE HB2 H 3.33 0.005 2 12 3 3 PHE HB3 H 3.28 0.005 2 13 3 3 PHE HD1 H 7.35 0.005 3 14 4 4 LYS H H 8.62 0.005 1 15 4 4 LYS HA H 4.00 0.005 1 16 4 4 LYS HB2 H 2.01 0.005 2 17 4 4 LYS HB3 H 1.93 0.005 2 18 4 4 LYS HD2 H 1.84 0.005 2 19 4 4 LYS HE2 H 3.09 0.005 2 20 4 4 LYS HG2 H 1.69 0.005 2 21 4 4 LYS HG3 H 1.53 0.005 2 22 5 5 ASP H H 7.92 0.005 1 23 5 5 ASP HA H 4.45 0.005 1 24 5 5 ASP HB2 H 3.06 0.005 2 25 5 5 ASP HB3 H 2.89 0.005 2 26 6 6 ILE H H 7.61 0.005 1 27 6 6 ILE HA H 3.82 0.005 1 28 6 6 ILE HB H 2.12 0.005 1 29 6 6 ILE HD1 H 1.00 0.005 1 30 6 6 ILE HG12 H 1.77 0.005 2 31 6 6 ILE HG13 H 1.31 0.005 2 32 6 6 ILE HG2 H 1.03 0.005 1 33 7 7 ILE H H 7.67 0.005 1 34 7 7 ILE HA H 3.71 0.005 1 35 7 7 ILE HB H 2.00 0.005 1 36 7 7 ILE HD1 H 0.92 0.005 1 37 7 7 ILE HG12 H 1.66 0.005 2 38 7 7 ILE HG13 H 1.27 0.005 2 39 7 7 ILE HG2 H 0.99 0.005 1 40 8 8 ARG H H 8.05 0.005 1 41 8 8 ARG HA H 4.00 0.005 1 42 8 8 ARG HB2 H 2.02 0.005 2 43 8 8 ARG HD2 H 3.29 0.005 2 44 8 8 ARG HE H 7.58 0.005 1 45 8 8 ARG HG2 H 1.76 0.005 2 46 9 9 ALA H H 7.96 0.005 1 47 9 9 ALA HA H 4.08 0.005 1 48 9 9 ALA HB H 1.68 0.005 1 49 10 10 ILE H H 8.33 0.005 1 50 10 10 ILE HA H 3.77 0.005 1 51 10 10 ILE HB H 2.09 0.005 1 52 10 10 ILE HD1 H 0.93 0.005 1 53 10 10 ILE HG12 H 1.23 0.005 2 54 10 10 ILE HG2 H 1.03 0.005 1 55 11 11 ARG H H 8.37 0.005 1 56 11 11 ARG HA H 4.01 0.005 1 57 11 11 ARG HB2 H 2.09 0.005 2 58 11 11 ARG HB3 H 2.01 0.005 2 59 11 11 ARG HD2 H 3.24 0.005 2 60 11 11 ARG HD3 H 3.19 0.005 2 61 11 11 ARG HG2 H 1.77 0.005 2 62 12 12 ARG H H 8.18 0.005 1 63 12 12 ARG HA H 4.17 0.005 1 64 12 12 ARG HB2 H 2.08 0.005 2 65 12 12 ARG HB3 H 2.03 0.005 2 66 12 12 ARG HD2 H 3.24 0.005 2 67 12 12 ARG HE H 7.58 0.005 1 68 12 12 ARG HG2 H 1.80 0.005 2 69 13 13 ILE H H 7.87 0.005 1 70 13 13 ILE HA H 4.16 0.005 1 71 13 13 ILE HB H 2.10 0.005 1 72 13 13 ILE HD1 H 0.97 0.005 1 73 13 13 ILE HG12 H 1.65 0.005 2 74 13 13 ILE HG13 H 1.32 0.005 2 75 13 13 ILE HG2 H 1.06 0.005 1 76 14 14 ALA H H 8.31 0.005 1 77 14 14 ALA HA H 4.22 0.005 1 78 14 14 ALA HB H 1.64 0.005 1 79 15 15 VAL H H 8.12 0.005 1 80 15 15 VAL HA H 3.90 0.005 1 81 15 15 VAL HB H 2.50 0.005 1 82 15 15 VAL HG1 H 1.27 0.005 2 83 15 15 VAL HG2 H 0.98 0.005 2 84 16 16 PRO HA H 3.95 0.005 1 85 16 16 PRO HB2 H 2.43 0.005 2 86 16 16 PRO HB3 H 2.39 0.005 2 87 16 16 PRO HD2 H 3.97 0.005 2 88 16 16 PRO HD3 H 3.63 0.005 2 89 16 16 PRO HG2 H 2.49 0.005 2 90 16 16 PRO HG3 H 2.02 0.005 2 91 17 17 VAL H H 7.43 0.005 1 92 17 17 VAL HA H 3.77 0.005 1 93 17 17 VAL HB H 2.33 0.005 1 94 17 17 VAL HG1 H 1.21 0.005 2 95 17 17 VAL HG2 H 1.07 0.005 2 96 18 18 VAL H H 8.73 0.005 1 97 18 18 VAL HA H 3.77 0.005 1 98 18 18 VAL HB H 2.26 0.005 1 99 18 18 VAL HG1 H 1.21 0.005 2 100 18 18 VAL HG2 H 1.14 0.005 2 101 19 19 SER H H 8.17 0.005 1 102 19 19 SER HA H 4.25 0.005 1 103 19 19 SER HB2 H 4.10 0.005 2 104 19 19 SER HB3 H 3.95 0.005 2 105 20 20 THR H H 7.46 0.005 1 106 20 20 THR HA H 4.38 0.005 1 107 20 20 THR HB H 4.20 0.005 1 108 20 20 THR HG2 H 1.41 0.005 1 109 21 21 LEU H H 7.79 0.005 1 110 21 21 LEU HA H 4.37 0.005 1 111 21 21 LEU HB2 H 1.95 0.005 2 112 21 21 LEU HB3 H 1.84 0.005 2 113 21 21 LEU HD1 H 0.94 0.005 2 114 21 21 LEU HG H 1.47 0.005 1 115 22 22 PHE H H 8.11 0.005 1 116 22 22 PHE HA H 5.04 0.005 1 117 22 22 PHE HB2 H 3.29 0.005 2 118 22 22 PHE HB3 H 3.16 0.005 2 119 22 22 PHE HD1 H 7.40 0.005 3 120 22 22 PHE HE1 H 7.35 0.005 3 121 23 23 PRO HA H 4.72 0.005 1 122 23 23 PRO HB2 H 2.64 0.005 2 123 23 23 PRO HD2 H 4.02 0.005 2 124 23 23 PRO HD3 H 3.51 0.005 2 125 23 23 PRO HG2 H 2.21 0.005 2 126 24 24 PRO HA H 4.72 0.005 1 127 24 24 PRO HB2 H 2.43 0.005 2 128 24 24 PRO HB3 H 2.20 0.005 2 129 24 24 PRO HD2 H 3.54 0.005 2 130 24 24 PRO HG2 H 2.76 0.005 2 131 24 24 PRO HG3 H 1.94 0.005 2 132 25 25 ALA H H 8.09 0.005 1 133 25 25 ALA HA H 4.42 0.005 1 134 25 25 ALA HB H 1.71 0.005 1 135 26 26 ALA H H 8.30 0.005 1 136 26 26 ALA HA H 4.46 0.005 1 137 26 26 ALA HB H 1.65 0.005 1 138 27 27 PRO HA H 4.40 0.005 1 139 27 27 PRO HB2 H 2.47 0.005 2 140 27 27 PRO HB3 H 2.30 0.005 2 141 27 27 PRO HD2 H 3.99 0.005 2 142 27 27 PRO HD3 H 3.85 0.005 2 143 27 27 PRO HG2 H 2.05 0.005 2 144 28 28 LEU H H 7.59 0.005 1 145 28 28 LEU HA H 4.27 0.005 1 146 28 28 LEU HB2 H 1.92 0.005 2 147 28 28 LEU HB3 H 1.81 0.005 2 148 28 28 LEU HD1 H 1.11 0.005 2 149 28 28 LEU HG H 1.72 0.005 1 150 29 29 ALA H H 8.45 0.005 1 151 29 29 ALA HA H 4.12 0.005 1 152 29 29 ALA HB H 1.64 0.005 1 153 30 30 HIS H H 8.50 0.005 1 154 30 30 HIS HA H 4.34 0.005 1 155 30 30 HIS HB2 H 3.43 0.005 2 156 30 30 HIS HD2 H 7.48 0.005 1 157 30 30 HIS HE1 H 8.79 0.005 1 158 31 31 ALA H H 8.32 0.005 1 159 31 31 ALA HA H 4.18 0.005 1 160 31 31 ALA HB H 1.72 0.005 1 161 32 32 ILE H H 8.53 0.005 1 162 32 32 ILE HA H 3.84 0.005 1 163 32 32 ILE HB H 1.99 0.005 1 164 32 32 ILE HD1 H 0.95 0.005 1 165 32 32 ILE HG12 H 1.24 0.005 2 166 32 32 ILE HG2 H 1.01 0.005 1 167 33 33 GLY H H 8.43 0.005 1 168 33 33 GLY HA2 H 3.78 0.005 2 169 34 34 GLU H H 8.36 0.005 1 170 34 34 GLU HA H 4.14 0.005 1 171 34 34 GLU HB2 H 2.28 0.005 2 172 34 34 GLU HB3 H 2.21 0.005 2 173 34 34 GLU HG2 H 2.55 0.005 2 174 34 34 GLU HG3 H 2.43 0.005 2 175 35 35 GLY H H 8.27 0.005 1 176 35 35 GLY HA2 H 3.99 0.005 2 177 36 36 VAL H H 8.58 0.005 1 178 36 36 VAL HA H 3.73 0.005 1 179 36 36 VAL HB H 2.33 0.005 1 180 36 36 VAL HG1 H 1.19 0.005 2 181 36 36 VAL HG2 H 1.07 0.005 2 182 37 37 ASP H H 8.27 0.005 1 183 37 37 ASP HA H 4.48 0.005 1 184 37 37 ASP HB2 H 3.17 0.005 2 185 37 37 ASP HB3 H 2.85 0.005 2 186 38 38 TYR H H 8.43 0.005 1 187 38 38 TYR HA H 4.30 0.005 1 188 38 38 TYR HB2 H 3.27 0.005 2 189 38 38 TYR HD1 H 7.38 0.005 3 190 38 38 TYR HE1 H 7.18 0.005 3 191 39 39 LEU H H 8.23 0.005 1 192 39 39 LEU HA H 4.17 0.005 1 193 39 39 LEU HB2 H 2.03 0.005 2 194 39 39 LEU HB3 H 1.99 0.005 2 195 39 39 LEU HD1 H 1.06 0.005 2 196 39 39 LEU HG H 1.83 0.005 1 197 40 40 LEU H H 8.52 0.005 1 198 40 40 LEU HA H 4.24 0.005 1 199 40 40 LEU HB2 H 1.99 0.005 2 200 40 40 LEU HD1 H 1.05 0.005 2 201 40 40 LEU HD2 H 0.97 0.005 2 202 40 40 LEU HG H 1.61 0.005 1 203 41 41 GLY H H 8.25 0.005 1 204 41 41 GLY HA2 H 3.90 0.005 2 205 42 42 ASP H H 8.40 0.005 1 206 42 42 ASP HA H 4.62 0.005 1 207 42 42 ASP HB2 H 3.00 0.005 2 208 42 42 ASP HB3 H 2.96 0.005 2 209 43 43 GLU H H 8.40 0.005 1 210 43 43 GLU HA H 4.18 0.005 1 211 43 43 GLU HB2 H 2.31 0.005 2 212 43 43 GLU HB3 H 2.26 0.005 2 213 43 43 GLU HG2 H 2.72 0.005 2 214 43 43 GLU HG3 H 2.51 0.005 2 215 44 44 ALA H H 8.08 0.005 1 216 44 44 ALA HA H 4.31 0.005 1 217 44 44 ALA HB H 1.59 0.005 1 218 45 45 GLN H H 7.69 0.005 1 219 45 45 GLN HA H 4.42 0.005 1 220 45 45 GLN HB2 H 2.34 0.005 2 221 45 45 GLN HB3 H 2.16 0.005 2 222 45 45 GLN HE21 H 7.51 0.005 2 223 45 45 GLN HE22 H 6.53 0.005 2 224 45 45 GLN HG2 H 2.52 0.005 2 225 45 45 GLN HG3 H 2.46 0.005 2 226 46 46 ALA H H 7.95 0.005 1 227 46 46 ALA HA H 4.46 0.005 1 228 46 46 ALA HB H 1.55 0.005 1 stop_ save_