data_27845 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid-state NMR backbone assignment of HBV core protein at 100 kHz ; _BMRB_accession_number 27845 _BMRB_flat_file_name bmr27845.str _Entry_type original _Submission_date 2019-03-20 _Accession_date 2019-03-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H 13C 15N backbone chemical shifts of Hepatitis B Virus capsids at 100 kHz MAS' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lecoq Lauriane . . 2 Schledorn Maarten . . 3 Wang Shishan . . 4 Smith-Penzel Susanne . . 5 Malar Alexander . . 6 Callon Morgane . . 7 Nassal Michael . . 8 Meier Beat H. . 9 Bockmann Anja . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 134 "13C chemical shifts" 276 "15N chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-14 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27317 'Solid-state NMR of HBV core protein at 17.5 kHz MAS' stop_ _Original_release_date 2019-03-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 100 kHz MAS Proton-Detected NMR Spectroscopy of Hepatitis B Virus Capsids ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31396521 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lecoq Lauriane . . 2 Schledorn Maarten . . 3 Wang Shishan . . 4 Smith-Penzel Susanne . . 5 Malar Alexander . . 6 Callon Morgane . . 7 Nassal Michael . . 8 Meier Beat . . 9 Bockmann Anja . . stop_ _Journal_abbreviation 'Front. Mol. Biosci.' _Journal_volume 6 _Journal_issue 58 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . loop_ _Keyword '100 kHz' 'Core protein' Cp149 'Hepatitis B virus' 'Magic Angle Spinning' capsid 'proton detection' 'solid-state NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Hepatitis B Virus capsid' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Cp149 $Cp149 stop_ _System_molecular_weight 4200000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Capsid contains 240 copies of core protein (T4)' save_ ######################## # Monomeric polymers # ######################## save_Cp149 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cp149 _Molecular_mass 17777 _Mol_thiol_state 'all free' loop_ _Biological_function 'Capsid assembly' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 149 _Mol_residue_sequence ; MDIDPYKEFGATVELLSFLP SDFFPSVRDLLDTASALYRE ALESPEHCSPHHTALRQAIL CWGELMTLATWVGVNLEDPA SRDLVVSYVNTNMGLKFRQL LWFHISCLTFGRETVIEYLV SFGVWIRTPPAYRPPNAPIL STLPETTVV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ASP 3 3 ILE 4 4 ASP 5 5 PRO 6 6 TYR 7 7 LYS 8 8 GLU 9 9 PHE 10 10 GLY 11 11 ALA 12 12 THR 13 13 VAL 14 14 GLU 15 15 LEU 16 16 LEU 17 17 SER 18 18 PHE 19 19 LEU 20 20 PRO 21 21 SER 22 22 ASP 23 23 PHE 24 24 PHE 25 25 PRO 26 26 SER 27 27 VAL 28 28 ARG 29 29 ASP 30 30 LEU 31 31 LEU 32 32 ASP 33 33 THR 34 34 ALA 35 35 SER 36 36 ALA 37 37 LEU 38 38 TYR 39 39 ARG 40 40 GLU 41 41 ALA 42 42 LEU 43 43 GLU 44 44 SER 45 45 PRO 46 46 GLU 47 47 HIS 48 48 CYS 49 49 SER 50 50 PRO 51 51 HIS 52 52 HIS 53 53 THR 54 54 ALA 55 55 LEU 56 56 ARG 57 57 GLN 58 58 ALA 59 59 ILE 60 60 LEU 61 61 CYS 62 62 TRP 63 63 GLY 64 64 GLU 65 65 LEU 66 66 MET 67 67 THR 68 68 LEU 69 69 ALA 70 70 THR 71 71 TRP 72 72 VAL 73 73 GLY 74 74 VAL 75 75 ASN 76 76 LEU 77 77 GLU 78 78 ASP 79 79 PRO 80 80 ALA 81 81 SER 82 82 ARG 83 83 ASP 84 84 LEU 85 85 VAL 86 86 VAL 87 87 SER 88 88 TYR 89 89 VAL 90 90 ASN 91 91 THR 92 92 ASN 93 93 MET 94 94 GLY 95 95 LEU 96 96 LYS 97 97 PHE 98 98 ARG 99 99 GLN 100 100 LEU 101 101 LEU 102 102 TRP 103 103 PHE 104 104 HIS 105 105 ILE 106 106 SER 107 107 CYS 108 108 LEU 109 109 THR 110 110 PHE 111 111 GLY 112 112 ARG 113 113 GLU 114 114 THR 115 115 VAL 116 116 ILE 117 117 GLU 118 118 TYR 119 119 LEU 120 120 VAL 121 121 SER 122 122 PHE 123 123 GLY 124 124 VAL 125 125 TRP 126 126 ILE 127 127 ARG 128 128 THR 129 129 PRO 130 130 PRO 131 131 ALA 132 132 TYR 133 133 ARG 134 134 PRO 135 135 PRO 136 136 ASN 137 137 ALA 138 138 PRO 139 139 ILE 140 140 LEU 141 141 SER 142 142 THR 143 143 LEU 144 144 PRO 145 145 GLU 146 146 THR 147 147 THR 148 148 VAL 149 149 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P03146 'Capsid protein' . . . . . BMRB 27317 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $Cp149 Human 9606 Eukaryota Metazoa Homo sapiens 'genotype D subtype ayw' 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 $Cp149 'recombinant technology' . Escherichia coli . pET28a2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_protonated_Cp149 _Saveframe_category sample _Sample_type solid _Details 'sedimented capsids' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cp149 30 mg/mL '[U-100% 13C; U-100% 15N]' TRIS 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CcpNmr _Saveframe_category software _Name CcpNmr _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_hNH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D hNH' _Sample_label $protonated_Cp149 save_ save_3D_hCANH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCANH' _Sample_label $protonated_Cp149 save_ save_3D_hCONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCONH' _Sample_label $protonated_Cp149 save_ save_3D_HNcoCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNcoCA' _Sample_label $protonated_Cp149 save_ save_3D_hncaCBCANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hncaCBCANH' _Sample_label $protonated_Cp149 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; 0.7 mm rotor MAS 100 kHz ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.5 . pH pressure 1 . atm temperature 295 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Chemical shifts were referenced with DSS in the rotor' 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . 'insert at center of experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_ _Software_label $CcpNmr stop_ loop_ _Experiment_label '2D hNH' '3D hCANH' '3D hCONH' '3D hncaCBCANH' stop_ loop_ _Sample_label $protonated_Cp149 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Cp149 _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 MET C C 172.313 0.000 1 2 1 1 MET CA C 55.663 0.000 1 3 2 2 ASP H H 9.937 0.005 1 4 2 2 ASP C C 173.711 0.000 1 5 2 2 ASP CA C 53.156 0.000 1 6 2 2 ASP N N 127.565 0.045 1 7 3 3 ILE H H 8.109 0.012 1 8 3 3 ILE C C 174.134 0.000 1 9 3 3 ILE CA C 59.352 0.000 1 10 3 3 ILE CB C 39.436 0.000 1 11 3 3 ILE N N 123.109 0.040 1 12 4 4 ASP H H 9.589 0.003 1 13 4 4 ASP CA C 49.726 0.000 1 14 4 4 ASP N N 131.001 0.060 1 15 5 5 PRO C C 176.639 0.000 1 16 5 5 PRO CA C 63.362 0.000 1 17 6 6 TYR H H 8.894 0.003 1 18 6 6 TYR C C 177.892 0.000 1 19 6 6 TYR CA C 57.997 0.000 1 20 6 6 TYR N N 116.763 0.042 1 21 7 7 LYS H H 7.349 0.007 1 22 7 7 LYS C C 180.988 0.000 1 23 7 7 LYS CA C 60.035 0.000 1 24 7 7 LYS N N 125.757 0.009 1 25 8 8 GLU H H 9.603 0.016 1 26 8 8 GLU CA C 57.225 0.000 1 27 8 8 GLU N N 117.369 0.074 1 28 9 9 PHE H H 7.594 0.002 1 29 9 9 PHE C C 174.894 0.000 1 30 9 9 PHE CA C 57.671 0.000 1 31 9 9 PHE N N 116.975 0.002 1 32 10 10 GLY H H 7.782 0.019 1 33 10 10 GLY C C 173.239 0.000 1 34 10 10 GLY CA C 45.792 0.000 1 35 10 10 GLY N N 105.326 0.109 1 36 11 11 ALA H H 7.672 0.013 1 37 11 11 ALA C C 172.957 0.000 1 38 11 11 ALA CA C 48.871 0.000 1 39 11 11 ALA N N 120.444 0.012 1 40 12 12 THR H H 6.426 0.042 1 41 12 12 THR C C 175.998 0.000 1 42 12 12 THR CA C 59.010 0.000 1 43 12 12 THR N N 103.678 0.102 1 44 13 13 VAL H H 11.070 0.014 1 45 13 13 VAL C C 178.622 0.000 1 46 13 13 VAL CA C 66.672 0.000 1 47 13 13 VAL N N 124.052 0.043 1 48 14 14 GLU H H 8.369 0.002 1 49 14 14 GLU C C 178.549 0.000 1 50 14 14 GLU CA C 60.117 0.000 1 51 14 14 GLU CB C 28.665 0.000 1 52 14 14 GLU N N 120.471 0.009 1 53 15 15 LEU H H 7.710 0.020 1 54 15 15 LEU CA C 57.099 0.000 1 55 15 15 LEU N N 121.530 0.061 1 56 16 16 LEU C C 179.785 0.000 1 57 16 16 LEU CA C 55.628 0.000 1 58 17 17 SER H H 7.690 0.000 1 59 17 17 SER C C 173.784 0.000 1 60 17 17 SER CA C 60.460 0.000 1 61 17 17 SER N N 113.231 0.158 1 62 18 18 PHE H H 7.669 0.027 1 63 18 18 PHE CA C 57.690 0.000 1 64 18 18 PHE N N 121.460 0.050 1 65 20 20 PRO C C 177.530 0.000 1 66 20 20 PRO CA C 61.683 0.000 1 67 21 21 SER H H 8.803 0.009 1 68 21 21 SER C C 174.408 0.000 1 69 21 21 SER CA C 61.663 0.000 1 70 21 21 SER N N 116.509 0.040 1 71 22 22 ASP H H 8.116 0.002 1 72 22 22 ASP C C 176.342 0.000 1 73 22 22 ASP CA C 52.862 0.000 1 74 22 22 ASP CB C 39.056 0.000 1 75 22 22 ASP N N 114.807 0.083 1 76 23 23 PHE H H 7.672 0.030 1 77 23 23 PHE C C 173.912 0.000 1 78 23 23 PHE CA C 59.220 0.000 1 79 23 23 PHE N N 119.264 0.043 1 80 24 24 PHE H H 6.161 0.013 1 81 24 24 PHE CA C 57.478 0.000 1 82 24 24 PHE N N 113.161 0.101 1 83 25 25 PRO C C 173.630 0.000 1 84 25 25 PRO CA C 61.790 0.000 1 85 26 26 SER H H 8.780 0.001 1 86 26 26 SER C C 173.902 0.000 1 87 26 26 SER CA C 57.009 0.000 1 88 26 26 SER N N 115.849 0.005 1 89 27 27 VAL H H 8.667 0.019 1 90 27 27 VAL C C 177.256 0.000 1 91 27 27 VAL CA C 67.763 0.000 1 92 27 27 VAL N N 119.911 0.026 1 93 28 28 ARG H H 8.232 0.014 1 94 28 28 ARG HE H 7.388 0.000 1 95 28 28 ARG C C 177.923 0.000 1 96 28 28 ARG CA C 58.964 0.000 1 97 28 28 ARG N N 117.490 0.150 1 98 28 28 ARG NE N 86.043 0.000 1 99 29 29 ASP H H 7.783 0.017 1 100 29 29 ASP CA C 57.350 0.000 1 101 29 29 ASP CB C 39.392 0.000 1 102 29 29 ASP N N 118.567 0.111 1 103 30 30 LEU C C 178.706 0.000 1 104 30 30 LEU CA C 57.970 0.000 1 105 31 31 LEU H H 9.091 0.005 1 106 31 31 LEU C C 180.287 0.000 1 107 31 31 LEU CA C 58.190 0.000 1 108 31 31 LEU N N 121.884 0.124 1 109 32 32 ASP H H 8.685 0.003 1 110 32 32 ASP C C 179.602 0.000 1 111 32 32 ASP CA C 57.290 0.000 1 112 32 32 ASP N N 120.830 0.122 1 113 33 33 THR H H 7.916 0.009 1 114 33 33 THR C C 175.568 0.000 1 115 33 33 THR CA C 67.719 0.000 1 116 33 33 THR N N 119.197 0.042 1 117 34 34 ALA H H 8.605 0.027 1 118 34 34 ALA C C 179.003 0.000 1 119 34 34 ALA CA C 55.331 0.000 1 120 34 34 ALA N N 122.602 0.177 1 121 35 35 SER H H 8.338 0.025 1 122 35 35 SER C C 176.500 0.000 1 123 35 35 SER CA C 60.769 0.000 1 124 35 35 SER N N 110.845 0.131 1 125 36 36 ALA H H 8.041 0.008 1 126 36 36 ALA C C 178.908 0.000 1 127 36 36 ALA CA C 54.601 0.000 1 128 36 36 ALA N N 120.894 0.120 1 129 37 37 LEU H H 7.526 0.001 1 130 37 37 LEU C C 178.578 0.000 1 131 37 37 LEU CA C 55.563 0.000 1 132 37 37 LEU N N 111.016 0.191 1 133 38 38 TYR H H 7.846 0.024 1 134 38 38 TYR C C 175.945 0.000 1 135 38 38 TYR CA C 57.252 0.000 1 136 38 38 TYR CB C 39.363 0.000 1 137 38 38 TYR N N 113.153 0.063 1 138 39 39 ARG H H 7.617 0.019 1 139 39 39 ARG HE H 7.683 0.000 1 140 39 39 ARG HH11 H 6.372 0.000 1 141 39 39 ARG C C 177.075 0.000 1 142 39 39 ARG CA C 61.773 0.000 1 143 39 39 ARG N N 121.631 0.084 1 144 39 39 ARG NE N 83.912 0.000 1 145 39 39 ARG NH1 N 71.545 0.000 1 146 40 40 GLU H H 8.636 0.005 1 147 40 40 GLU C C 179.526 0.000 1 148 40 40 GLU CA C 59.868 0.000 1 149 40 40 GLU N N 116.064 0.072 1 150 41 41 ALA H H 8.147 0.024 1 151 41 41 ALA C C 182.639 0.000 1 152 41 41 ALA CA C 54.748 0.000 1 153 41 41 ALA CB C 18.899 0.000 1 154 41 41 ALA N N 120.611 0.097 1 155 42 42 LEU H H 9.273 0.015 1 156 42 42 LEU C C 179.510 0.000 1 157 42 42 LEU CA C 58.497 0.000 1 158 42 42 LEU N N 119.650 0.055 1 159 43 43 GLU H H 8.469 0.016 1 160 43 43 GLU C C 175.139 0.000 1 161 43 43 GLU CA C 57.385 0.000 1 162 43 43 GLU N N 118.514 0.034 1 163 44 44 SER H H 7.291 0.034 1 164 44 44 SER CA C 57.831 0.000 1 165 44 44 SER CB C 63.458 0.000 1 166 44 44 SER N N 116.091 0.104 1 167 45 45 PRO C C 174.839 0.000 1 168 45 45 PRO CA C 62.353 0.000 1 169 46 46 GLU H H 7.530 0.004 1 170 46 46 GLU C C 175.932 0.000 1 171 46 46 GLU CA C 54.120 0.000 1 172 46 46 GLU CB C 30.973 0.000 1 173 46 46 GLU N N 117.820 0.052 1 174 47 47 HIS H H 8.265 0.018 1 175 47 47 HIS C C 178.398 0.000 1 176 47 47 HIS CA C 59.334 0.000 1 177 47 47 HIS N N 120.128 0.156 1 178 48 48 CYS H H 8.730 0.025 1 179 48 48 CYS C C 174.973 0.000 1 180 48 48 CYS CA C 65.228 0.000 1 181 48 48 CYS CB C 22.711 0.000 1 182 48 48 CYS N N 108.165 0.159 1 183 49 49 SER H H 8.766 0.004 1 184 49 49 SER CA C 59.268 0.000 1 185 49 49 SER N N 118.841 0.012 1 186 50 50 PRO C C 178.818 0.000 1 187 50 50 PRO CA C 64.805 0.000 1 188 51 51 HIS H H 7.533 0.011 1 189 51 51 HIS C C 177.621 0.000 1 190 51 51 HIS CA C 59.087 0.000 1 191 51 51 HIS N N 113.899 0.040 1 192 52 52 HIS H H 7.983 0.001 1 193 52 52 HIS C C 178.040 0.000 1 194 52 52 HIS CA C 61.453 0.000 1 195 52 52 HIS N N 118.801 0.026 1 196 53 53 THR H H 8.219 0.004 1 197 53 53 THR C C 177.185 0.000 1 198 53 53 THR CA C 68.052 0.000 1 199 53 53 THR CB C 69.295 0.000 1 200 53 53 THR N N 117.393 0.076 1 201 54 54 ALA H H 8.124 0.019 1 202 54 54 ALA C C 179.180 0.000 1 203 54 54 ALA CA C 56.341 0.000 1 204 54 54 ALA N N 122.987 0.028 1 205 55 55 LEU H H 8.083 0.035 1 206 55 55 LEU C C 178.628 0.000 1 207 55 55 LEU CA C 57.778 0.000 1 208 55 55 LEU N N 117.364 0.079 1 209 56 56 ARG H H 8.635 0.016 1 210 56 56 ARG HE H 8.046 0.000 1 211 56 56 ARG HH11 H 7.563 0.000 1 212 56 56 ARG HH12 H 6.814 0.000 1 213 56 56 ARG HH21 H 6.652 0.000 1 214 56 56 ARG C C 177.501 0.000 1 215 56 56 ARG CA C 60.553 0.000 1 216 56 56 ARG N N 117.061 0.051 1 217 56 56 ARG NE N 89.323 0.000 1 218 56 56 ARG NH1 N 74.641 0.017 1 219 56 56 ARG NH2 N 70.280 0.000 1 220 57 57 GLN H H 7.222 0.019 1 221 57 57 GLN C C 178.621 0.000 1 222 57 57 GLN CA C 57.270 0.000 1 223 57 57 GLN N N 112.791 0.061 1 224 58 58 ALA H H 8.236 0.026 1 225 58 58 ALA C C 179.168 0.000 1 226 58 58 ALA CA C 56.040 0.000 1 227 58 58 ALA N N 119.647 0.025 1 228 59 59 ILE H H 8.988 0.016 1 229 59 59 ILE C C 179.251 0.000 1 230 59 59 ILE CA C 66.197 0.000 1 231 59 59 ILE N N 118.229 0.008 1 232 60 60 LEU H H 7.922 0.001 1 233 60 60 LEU C C 180.385 0.000 1 234 60 60 LEU CA C 57.797 0.000 1 235 60 60 LEU N N 121.581 0.033 1 236 61 61 CYS H H 8.841 0.019 1 237 61 61 CYS C C 176.492 0.000 1 238 61 61 CYS CA C 63.295 0.000 1 239 61 61 CYS N N 120.097 0.048 1 240 62 62 TRP H H 8.579 0.004 1 241 62 62 TRP HE1 H 10.148 0.003 1 242 62 62 TRP C C 178.091 0.000 1 243 62 62 TRP CA C 60.208 0.000 1 244 62 62 TRP CD1 C 126.097 0.000 1 245 62 62 TRP N N 120.457 0.019 1 246 62 62 TRP NE1 N 132.220 0.022 1 247 63 63 GLY H H 8.355 0.025 1 248 63 63 GLY C C 177.507 0.000 1 249 63 63 GLY CA C 47.412 0.000 1 250 63 63 GLY N N 104.756 0.107 1 251 64 64 GLU H H 7.944 0.011 1 252 64 64 GLU C C 180.411 0.000 1 253 64 64 GLU CA C 58.047 0.000 1 254 64 64 GLU N N 120.586 0.008 1 255 65 65 LEU H H 8.363 0.021 1 256 65 65 LEU C C 178.532 0.000 1 257 65 65 LEU CA C 57.344 0.000 1 258 65 65 LEU N N 124.600 0.028 1 259 66 66 MET H H 8.473 0.004 1 260 66 66 MET C C 180.050 0.000 1 261 66 66 MET CA C 56.865 0.000 1 262 66 66 MET N N 120.054 0.160 1 263 67 67 THR H H 8.237 0.008 1 264 67 67 THR C C 176.516 0.000 1 265 67 67 THR CA C 67.003 0.000 1 266 67 67 THR N N 121.285 0.014 1 267 68 68 LEU H H 7.975 0.025 1 268 68 68 LEU C C 177.366 0.000 1 269 68 68 LEU CA C 58.448 0.000 1 270 68 68 LEU CB C 39.794 0.000 1 271 68 68 LEU N N 124.613 0.016 1 272 69 69 ALA H H 8.586 0.010 1 273 69 69 ALA C C 180.205 0.000 1 274 69 69 ALA CA C 55.548 0.000 1 275 69 69 ALA CB C 17.065 0.000 1 276 69 69 ALA N N 121.809 0.093 1 277 70 70 THR H H 8.356 0.011 1 278 70 70 THR C C 176.216 0.000 1 279 70 70 THR CA C 66.112 0.000 1 280 70 70 THR CB C 68.670 0.000 1 281 70 70 THR N N 117.360 0.125 1 282 71 71 TRP H H 8.845 0.018 1 283 71 71 TRP HE1 H 10.224 0.006 1 284 71 71 TRP C C 180.837 0.000 1 285 71 71 TRP CA C 62.429 0.000 1 286 71 71 TRP CD2 C 127.302 0.000 1 287 71 71 TRP CE2 C 134.374 0.000 1 288 71 71 TRP N N 125.340 0.142 1 289 71 71 TRP NE1 N 130.377 0.116 1 290 72 72 VAL H H 9.361 0.013 1 291 72 72 VAL C C 177.128 0.000 1 292 72 72 VAL CA C 65.787 0.000 1 293 72 72 VAL N N 119.013 0.006 1 294 73 73 GLY H H 7.544 0.010 1 295 73 73 GLY C C 174.528 0.000 1 296 73 73 GLY CA C 46.566 0.000 1 297 73 73 GLY N N 105.235 0.018 1 298 74 74 VAL H H 7.009 0.009 1 299 74 74 VAL C C 176.963 0.000 1 300 74 74 VAL CA C 63.131 0.000 1 301 74 74 VAL CB C 32.867 0.000 1 302 74 74 VAL N N 114.804 0.051 1 303 75 75 ASN H H 7.667 0.024 1 304 75 75 ASN HD21 H 6.785 0.024 1 305 75 75 ASN HD22 H 5.758 0.014 1 306 75 75 ASN C C 174.429 0.000 1 307 75 75 ASN CA C 55.398 0.000 1 308 75 75 ASN CB C 39.399 0.000 1 309 75 75 ASN CG C 176.246 0.019 1 310 75 75 ASN N N 114.637 0.047 1 311 75 75 ASN ND2 N 116.466 0.119 1 312 76 76 LEU H H 7.790 0.011 1 313 76 76 LEU C C 176.714 0.000 1 314 76 76 LEU CA C 55.403 0.000 1 315 76 76 LEU N N 119.303 0.033 1 316 77 77 GLU H H 8.783 0.014 1 317 77 77 GLU C C 176.061 0.000 1 318 77 77 GLU CA C 57.012 0.000 1 319 77 77 GLU N N 123.222 0.059 1 320 78 78 ASP H H 7.404 0.006 1 321 78 78 ASP CA C 51.237 0.000 1 322 78 78 ASP N N 118.922 0.100 1 323 79 79 PRO C C 178.199 0.000 1 324 79 79 PRO CA C 65.184 0.000 1 325 80 80 ALA H H 7.982 0.017 1 326 80 80 ALA C C 181.121 0.000 1 327 80 80 ALA CA C 55.204 0.000 1 328 80 80 ALA CB C 17.931 0.000 1 329 80 80 ALA N N 118.470 0.095 1 330 81 81 SER H H 7.708 0.017 1 331 81 81 SER C C 174.997 0.000 1 332 81 81 SER CA C 62.949 0.000 1 333 81 81 SER N N 114.755 0.046 1 334 82 82 ARG H H 7.751 0.020 1 335 82 82 ARG HE H 6.175 0.000 1 336 82 82 ARG C C 177.398 0.000 1 337 82 82 ARG CA C 59.749 0.000 1 338 82 82 ARG N N 120.524 0.070 1 339 82 82 ARG NE N 83.294 0.000 1 340 83 83 ASP H H 8.197 0.004 1 341 83 83 ASP C C 179.559 0.000 1 342 83 83 ASP CA C 57.086 0.000 1 343 83 83 ASP N N 117.533 0.018 1 344 84 84 LEU H H 8.168 0.025 1 345 84 84 LEU C C 179.599 0.000 1 346 84 84 LEU CA C 58.208 0.000 1 347 84 84 LEU N N 121.389 0.099 1 348 85 85 VAL H H 7.796 0.018 1 349 85 85 VAL C C 177.288 0.000 1 350 85 85 VAL CA C 67.216 0.000 1 351 85 85 VAL CB C 31.769 0.000 1 352 85 85 VAL N N 117.654 0.030 1 353 86 86 VAL H H 8.339 0.003 1 354 86 86 VAL C C 178.498 0.000 1 355 86 86 VAL CA C 68.032 0.000 1 356 86 86 VAL CB C 31.558 0.000 1 357 86 86 VAL N N 118.778 0.108 1 358 87 87 SER H H 8.443 0.007 1 359 87 87 SER C C 176.780 0.000 1 360 87 87 SER CA C 61.801 0.000 1 361 87 87 SER CB C 62.678 0.000 1 362 87 87 SER N N 114.399 0.085 1 363 88 88 TYR H H 7.962 0.010 1 364 88 88 TYR C C 178.767 0.000 1 365 88 88 TYR CA C 61.837 0.000 1 366 88 88 TYR N N 124.928 0.074 1 367 89 89 VAL H H 8.267 0.020 1 368 89 89 VAL C C 177.390 0.000 1 369 89 89 VAL CA C 66.486 0.000 1 370 89 89 VAL N N 119.278 0.180 1 371 90 90 ASN H H 8.317 0.010 1 372 90 90 ASN HD21 H 7.399 0.003 1 373 90 90 ASN HD22 H 6.927 0.007 1 374 90 90 ASN C C 177.031 0.000 1 375 90 90 ASN CA C 57.125 0.000 1 376 90 90 ASN CB C 39.190 0.000 1 377 90 90 ASN CG C 176.001 0.021 1 378 90 90 ASN N N 114.727 0.010 1 379 90 90 ASN ND2 N 112.513 0.003 1 380 91 91 THR H H 8.637 0.035 1 381 91 91 THR C C 174.846 0.000 1 382 91 91 THR CA C 64.720 0.000 1 383 91 91 THR CB C 69.096 0.000 1 384 91 91 THR N N 112.886 0.149 1 385 92 92 ASN H H 7.930 0.005 1 386 92 92 ASN C C 177.271 0.000 1 387 92 92 ASN CA C 56.257 0.000 1 388 92 92 ASN N N 120.590 0.045 1 389 93 93 MET H H 7.313 0.029 1 390 93 93 MET C C 178.778 0.000 1 391 93 93 MET CA C 59.498 0.000 1 392 93 93 MET N N 117.038 0.041 1 393 94 94 GLY H H 7.942 0.000 1 394 94 94 GLY C C 175.161 0.000 1 395 94 94 GLY CA C 47.519 0.000 1 396 94 94 GLY N N 104.862 0.145 1 397 95 95 LEU H H 7.074 0.003 1 398 95 95 LEU C C 177.507 0.000 1 399 95 95 LEU CA C 58.563 0.000 1 400 95 95 LEU N N 120.534 0.053 1 401 96 96 LYS H H 8.127 0.006 1 402 96 96 LYS C C 177.407 0.000 1 403 96 96 LYS CA C 59.751 0.000 1 404 96 96 LYS CB C 31.685 0.000 1 405 96 96 LYS N N 117.524 0.062 1 406 97 97 PHE H H 7.978 0.002 1 407 97 97 PHE C C 176.366 0.000 1 408 97 97 PHE CA C 59.881 0.000 1 409 97 97 PHE N N 117.153 0.009 1 410 98 98 ARG H H 8.537 0.006 1 411 98 98 ARG HE H 6.955 0.000 1 412 98 98 ARG HH11 H 6.881 0.000 1 413 98 98 ARG CA C 58.921 0.000 1 414 98 98 ARG N N 116.980 0.117 1 415 98 98 ARG NE N 81.869 0.000 1 416 98 98 ARG NH1 N 72.984 0.000 1 417 99 99 GLN C C 176.996 0.000 1 418 99 99 GLN CA C 59.062 0.000 1 419 99 99 GLN CB C 29.258 0.000 1 420 100 100 LEU H H 7.779 0.016 1 421 100 100 LEU C C 180.133 0.000 1 422 100 100 LEU CA C 59.624 0.000 1 423 100 100 LEU N N 120.377 0.017 1 424 101 101 LEU H H 9.053 0.005 1 425 101 101 LEU C C 179.002 0.000 1 426 101 101 LEU CA C 58.327 0.000 1 427 101 101 LEU N N 119.766 0.057 1 428 102 102 TRP H H 8.816 0.016 1 429 102 102 TRP HE1 H 11.062 0.003 1 430 102 102 TRP C C 179.264 0.000 1 431 102 102 TRP CA C 63.339 0.000 1 432 102 102 TRP CD1 C 124.462 0.000 1 433 102 102 TRP N N 118.133 0.162 1 434 102 102 TRP NE1 N 132.993 0.024 1 435 103 103 PHE H H 8.966 0.004 1 436 103 103 PHE C C 177.172 0.000 1 437 103 103 PHE CA C 62.408 0.000 1 438 103 103 PHE N N 122.468 0.013 1 439 104 104 HIS H H 8.372 0.021 1 440 104 104 HIS C C 178.239 0.000 1 441 104 104 HIS CA C 61.334 0.000 1 442 104 104 HIS CB C 31.588 0.000 1 443 104 104 HIS N N 118.461 0.148 1 444 105 105 ILE H H 8.883 0.015 1 445 105 105 ILE C C 179.201 0.000 1 446 105 105 ILE CA C 65.458 0.000 1 447 105 105 ILE N N 118.272 0.022 1 448 106 106 SER H H 8.091 0.045 1 449 106 106 SER C C 175.355 0.000 1 450 106 106 SER CA C 63.005 0.000 1 451 106 106 SER N N 118.136 0.099 1 452 107 107 CYS H H 8.018 0.020 1 453 107 107 CYS C C 177.461 0.000 1 454 107 107 CYS CA C 64.151 0.000 1 455 107 107 CYS CB C 26.360 0.000 1 456 107 107 CYS N N 121.456 0.051 1 457 108 108 LEU H H 7.432 0.066 1 458 108 108 LEU C C 177.842 0.000 1 459 108 108 LEU CA C 57.246 0.000 1 460 108 108 LEU N N 118.157 0.157 1 461 109 109 THR H H 7.317 0.011 1 462 109 109 THR C C 174.399 0.000 1 463 109 109 THR CA C 65.266 0.000 1 464 109 109 THR CB C 69.370 0.000 1 465 109 109 THR N N 113.137 0.040 1 466 110 110 PHE H H 8.126 0.009 1 467 110 110 PHE C C 175.533 0.000 1 468 110 110 PHE CA C 58.786 0.000 1 469 110 110 PHE N N 115.031 0.007 1 470 111 111 GLY H H 7.401 0.008 1 471 111 111 GLY C C 174.286 0.000 1 472 111 111 GLY CA C 44.177 0.000 1 473 111 111 GLY N N 110.355 0.010 1 474 112 112 ARG H H 8.779 0.025 1 475 112 112 ARG HE H 6.891 0.000 1 476 112 112 ARG HH11 H 7.070 0.000 1 477 112 112 ARG C C 177.743 0.000 1 478 112 112 ARG CA C 59.692 0.000 1 479 112 112 ARG N N 126.185 0.065 1 480 112 112 ARG NE N 83.626 0.000 1 481 112 112 ARG NH1 N 72.706 0.000 1 482 113 113 GLU H H 9.296 0.012 1 483 113 113 GLU C C 179.056 0.000 1 484 113 113 GLU CA C 60.796 0.000 1 485 113 113 GLU CB C 27.966 0.000 1 486 113 113 GLU N N 117.087 0.050 1 487 114 114 THR H H 7.510 0.019 1 488 114 114 THR C C 176.538 0.000 1 489 114 114 THR CA C 65.900 0.000 1 490 114 114 THR CB C 68.273 0.000 1 491 114 114 THR N N 116.467 0.059 1 492 115 115 VAL H H 7.795 0.010 1 493 115 115 VAL C C 177.108 0.000 1 494 115 115 VAL CA C 67.257 0.000 1 495 115 115 VAL CB C 30.540 0.000 1 496 115 115 VAL N N 123.187 0.136 1 497 116 116 ILE H H 8.193 0.012 1 498 116 116 ILE C C 177.810 0.000 1 499 116 116 ILE CA C 65.567 0.000 1 500 116 116 ILE N N 120.725 0.103 1 501 117 117 GLU H H 7.932 0.007 1 502 117 117 GLU CA C 59.216 0.000 1 503 117 117 GLU N N 117.132 0.015 1 504 118 118 TYR H H 7.882 0.001 1 505 118 118 TYR CA C 61.830 0.000 1 506 118 118 TYR N N 121.598 0.014 1 507 121 121 SER C C 176.936 0.000 1 508 122 122 PHE H H 9.938 0.002 1 509 122 122 PHE C C 177.315 0.000 1 510 122 122 PHE CA C 62.055 0.000 1 511 122 122 PHE N N 126.571 0.014 1 512 123 123 GLY H H 8.397 0.003 1 513 123 123 GLY C C 174.370 0.000 1 514 123 123 GLY CA C 47.002 0.000 1 515 123 123 GLY N N 105.707 0.019 1 516 124 124 VAL H H 7.219 0.021 1 517 124 124 VAL C C 178.166 0.000 1 518 124 124 VAL CA C 66.563 0.000 1 519 124 124 VAL N N 118.382 0.113 1 520 125 125 TRP H H 7.450 0.013 1 521 125 125 TRP CA C 63.644 0.000 1 522 125 125 TRP N N 121.572 0.078 1 523 128 128 THR H H 7.342 0.031 1 524 128 128 THR CA C 61.083 0.000 1 525 128 128 THR CB C 69.556 0.000 1 526 128 128 THR N N 121.069 0.022 1 527 130 130 PRO C C 177.632 0.000 1 528 130 130 PRO CA C 65.513 0.000 1 529 131 131 ALA H H 8.283 0.016 1 530 131 131 ALA CA C 54.417 0.000 1 531 131 131 ALA CB C 17.842 0.000 1 532 131 131 ALA N N 117.518 0.045 1 533 135 135 PRO C C 177.287 0.000 1 534 135 135 PRO CA C 64.744 0.000 1 535 136 136 ASN H H 8.208 0.006 1 536 136 136 ASN C C 172.760 0.096 1 537 136 136 ASN CA C 51.689 0.000 1 538 136 136 ASN N N 114.825 0.106 1 539 137 137 ALA H H 8.203 0.024 1 540 137 137 ALA CA C 49.361 0.000 1 541 137 137 ALA N N 126.236 0.065 1 stop_ save_