data_27317 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid-state NMR assignment of HBV core protein ; _BMRB_accession_number 27317 _BMRB_flat_file_name bmr27317.str _Entry_type original _Submission_date 2017-11-24 _Accession_date 2017-11-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solid-state [13C-15N] NMR resonance assignment of Hepatitis B Virus core protein Cp149 in the capsid form.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lecoq Lauriane . . 2 Wang Shishan . . 3 Wiegand Thomas . . 4 Bressanelli Stephane . . 5 Nassal Michael . . 6 Bockmann Anja . . 7 Meier Beat H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 621 "15N chemical shifts" 150 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-05-18 update BMRB 'update entry citation' 2018-03-07 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15969 'Solution NMR assignment on HBV core protein dimer' stop_ _Original_release_date 2017-11-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solid-state [13C-15N] NMR resonance assignment of Hepatitis B Virus core protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29450824 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lecoq Lauriane . . 2 Wang Shishan . . 3 Wiegand Thomas . . 4 Bressanelli Stephane . . 5 Nassal Michael . . 6 Meier Beat H. . 7 Bockmann Anja . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 12 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 205 _Page_last 214 _Year 2018 _Details . loop_ _Keyword Assignments 'Core protein' 'Hepatitis B virus' Nucleocapsid '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, 1' $Hepatitis_B_Virus_capsid 'Cp149, 2' $Hepatitis_B_Virus_capsid 'Cp149, 3' $Hepatitis_B_Virus_capsid 'Cp149, 4' $Hepatitis_B_Virus_capsid stop_ _System_molecular_weight 4266480 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; The HBV core protein assignments deposited here correspond to residues 1-149 of the full length (183 residues) core protein. The core protein assembles into a Capsid with a icosahedral symmetry of T=4 and consists of 240 copies Cp149 for a total size of 4.2 MDa. ; save_ ######################## # Monomeric polymers # ######################## save_Hepatitis_B_Virus_capsid _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 'identical protein binding' pathogenicity 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 . LEU 141 . SER 142 . THR 143 . LEU 144 . PRO 145 . GLU 146 . THR 147 . THR 148 . VAL 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' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Hepatitis_B_Virus_capsid Human 9606 Eukaryota Metazoa Homo sapiens 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 $Hepatitis_B_Virus_capsid 'recombinant technology' . Escherichia coli . pET-28a2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details 'protein sediment' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Hepatitis_B_Virus_capsid 50 mg/mL '[U-100% 13C; U-100% 15N]' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_13C-13C_DARR_20ms_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 20ms' _Sample_label $sample_1 save_ save_2D_13C-13C_DARR_200ms_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 200ms' _Sample_label $sample_1 save_ save_2D_NCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCA' _Sample_label $sample_1 save_ save_2D_NCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCO' _Sample_label $sample_1 save_ save_3D_NCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACB' _Sample_label $sample_1 save_ save_3D_NCACX_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_1 save_ save_3D_CANCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CANCO' _Sample_label $sample_1 save_ save_3D_NCOCX_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $sample_1 save_ save_3D_CCC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Buffer contains 5% sucrose' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.5 . pH pressure 1 . atm temperature 277 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Referenced with DSS' 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 internal indirect . other . 0.25144953 DSS N 15 'methyl protons' ppm 0 internal indirect . other . 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 $TOPSPIN stop_ loop_ _Experiment_label '2D 13C-13C DARR 20ms' '2D NCA' '2D NCO' '3D CCC' 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 'Cp149, 1' _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 173.845 0.004 1 2 1 1 MET CA C 55.733 0.034 1 3 1 1 MET CB C 35.475 0.076 1 4 1 1 MET CG C 32.303 0.000 1 5 1 1 MET CE C 17.354 0.000 1 6 1 1 MET N N 117.593 0.000 1 7 2 2 ASP C C 173.618 0.008 1 8 2 2 ASP CA C 53.051 0.022 1 9 2 2 ASP CB C 41.068 0.002 1 10 2 2 ASP CG C 180.796 0.003 1 11 2 2 ASP N N 127.512 0.020 1 12 3 3 ILE C C 174.064 0.037 1 13 3 3 ILE CA C 59.147 0.024 1 14 3 3 ILE CB C 39.762 0.022 1 15 3 3 ILE CG1 C 27.646 0.007 1 16 3 3 ILE CG2 C 16.943 0.005 1 17 3 3 ILE CD1 C 13.567 0.011 1 18 3 3 ILE N N 123.174 0.020 1 19 4 4 ASP C C 176.133 0.036 1 20 4 4 ASP CA C 49.803 0.026 1 21 4 4 ASP CB C 42.992 0.024 1 22 4 4 ASP CG C 178.122 0.011 1 23 4 4 ASP N N 130.985 0.039 1 24 5 5 PRO C C 176.781 0.003 1 25 5 5 PRO CA C 63.328 0.012 1 26 5 5 PRO CB C 30.835 0.037 1 27 5 5 PRO CG C 24.549 0.023 1 28 5 5 PRO CD C 49.909 0.034 1 29 5 5 PRO N N 134.743 0.013 1 30 6 6 TYR C C 177.789 0.011 1 31 6 6 TYR CA C 58.117 0.004 1 32 6 6 TYR CB C 37.621 0.007 1 33 6 6 TYR CD1 C 130.943 0.000 1 34 6 6 TYR CD2 C 130.943 0.000 1 35 6 6 TYR N N 116.752 0.000 1 36 7 7 LYS C C 180.832 0.006 1 37 7 7 LYS CA C 59.998 0.011 1 38 7 7 LYS CB C 33.006 0.019 1 39 7 7 LYS CG C 26.347 0.000 1 40 7 7 LYS CD C 28.397 0.000 1 41 7 7 LYS CE C 42.669 0.000 1 42 7 7 LYS N N 125.754 0.026 1 43 8 8 GLU C C 174.147 0.000 1 44 8 8 GLU CA C 57.117 0.036 1 45 8 8 GLU CB C 27.920 0.009 1 46 8 8 GLU CG C 37.609 0.002 1 47 8 8 GLU CD C 183.664 0.001 1 48 8 8 GLU N N 117.367 0.001 1 49 9 9 PHE C C 174.758 0.020 1 50 9 9 PHE CA C 57.673 0.009 1 51 9 9 PHE CB C 40.690 0.009 1 52 9 9 PHE CG C 140.315 0.000 1 53 9 9 PHE CD1 C 131.038 0.000 1 54 9 9 PHE CD2 C 131.038 0.000 1 55 9 9 PHE CE1 C 129.733 0.000 1 56 9 9 PHE CE2 C 129.733 0.000 1 57 9 9 PHE N N 116.175 0.022 1 58 10 10 GLY C C 173.206 0.011 1 59 10 10 GLY CA C 45.702 0.010 1 60 10 10 GLY N N 105.165 0.022 1 61 11 11 ALA C C 172.941 0.045 1 62 11 11 ALA CA C 48.794 0.047 1 63 11 11 ALA CB C 21.816 0.015 1 64 11 11 ALA N N 120.508 0.062 1 65 12 12 THR C C 175.774 0.096 1 66 12 12 THR CA C 58.928 0.094 1 67 12 12 THR CB C 74.635 0.003 1 68 12 12 THR CG2 C 22.920 0.001 1 69 12 12 THR N N 103.634 0.019 1 70 13 13 VAL C C 178.558 0.012 1 71 13 13 VAL CA C 66.640 0.002 1 72 13 13 VAL CB C 32.113 0.003 1 73 13 13 VAL CG1 C 21.835 0.002 1 74 13 13 VAL N N 124.086 0.019 1 75 14 14 GLU C C 178.514 0.003 1 76 14 14 GLU CA C 60.182 0.003 1 77 14 14 GLU CB C 28.783 0.000 1 78 14 14 GLU N N 120.592 0.003 1 79 15 15 LEU C C 178.129 0.001 1 80 15 15 LEU CA C 56.863 0.028 1 81 15 15 LEU CB C 42.244 0.029 1 82 15 15 LEU CG C 25.622 0.000 1 83 15 15 LEU CD1 C 22.840 0.000 1 84 15 15 LEU N N 121.582 0.019 1 85 16 16 LEU C C 179.864 0.028 1 86 16 16 LEU CA C 55.556 0.037 1 87 16 16 LEU CB C 40.143 0.006 1 88 16 16 LEU CG C 28.564 0.000 1 89 16 16 LEU CD1 C 26.018 0.000 2 90 16 16 LEU CD2 C 27.384 0.009 2 91 16 16 LEU N N 119.873 0.004 1 92 17 17 SER C C 173.786 0.041 1 93 17 17 SER CA C 60.346 0.011 1 94 17 17 SER CB C 62.829 0.028 1 95 17 17 SER N N 113.431 0.004 1 96 18 18 PHE C C 177.310 0.020 1 97 18 18 PHE CA C 57.239 0.056 1 98 18 18 PHE CB C 39.924 0.001 1 99 18 18 PHE CD1 C 130.729 0.000 1 100 18 18 PHE CD2 C 130.729 0.000 1 101 18 18 PHE N N 121.335 0.051 1 102 19 19 LEU C C 174.124 0.006 1 103 19 19 LEU CA C 51.126 0.017 1 104 19 19 LEU CB C 40.118 0.011 1 105 19 19 LEU CG C 26.090 0.006 1 106 19 19 LEU CD1 C 25.576 0.000 1 107 19 19 LEU N N 117.514 0.139 1 108 20 20 PRO C C 177.427 0.003 1 109 20 20 PRO CA C 61.600 0.018 1 110 20 20 PRO CB C 32.692 0.002 1 111 20 20 PRO CG C 27.826 0.036 1 112 20 20 PRO CD C 50.423 0.020 1 113 20 20 PRO N N 134.468 0.123 1 114 21 21 SER C C 174.344 0.026 1 115 21 21 SER CA C 61.576 0.032 1 116 21 21 SER CB C 62.955 0.027 1 117 21 21 SER N N 116.493 0.060 1 118 22 22 ASP C C 176.406 0.007 1 119 22 22 ASP CA C 52.755 0.021 1 120 22 22 ASP CB C 39.264 0.003 1 121 22 22 ASP CG C 180.963 0.001 1 122 22 22 ASP N N 114.721 0.011 1 123 23 23 PHE C C 173.872 0.017 1 124 23 23 PHE CA C 59.367 0.021 1 125 23 23 PHE CB C 39.122 0.024 1 126 23 23 PHE CG C 137.643 0.000 1 127 23 23 PHE CD1 C 130.760 0.000 1 128 23 23 PHE CD2 C 130.760 0.000 1 129 23 23 PHE N N 119.223 0.065 1 130 24 24 PHE C C 174.128 0.014 1 131 24 24 PHE CA C 57.505 0.006 1 132 24 24 PHE CB C 38.018 0.000 1 133 24 24 PHE CD1 C 131.643 0.000 1 134 24 24 PHE CD2 C 131.643 0.000 1 135 24 24 PHE CE1 C 130.636 0.000 1 136 24 24 PHE CE2 C 130.636 0.000 1 137 24 24 PHE N N 113.265 0.008 1 138 25 25 PRO C C 173.999 0.169 1 139 25 25 PRO CA C 61.787 0.016 1 140 25 25 PRO CB C 32.188 0.019 1 141 25 25 PRO CG C 27.884 0.010 1 142 25 25 PRO CD C 50.534 0.025 1 143 25 25 PRO N N 133.942 0.011 1 144 26 26 SER C C 173.748 0.021 1 145 26 26 SER CA C 57.209 0.005 1 146 26 26 SER CB C 64.807 0.001 1 147 26 26 SER N N 116.147 0.090 1 148 27 27 VAL C C 177.268 0.016 1 149 27 27 VAL CA C 67.772 0.027 1 150 27 27 VAL CB C 31.698 0.016 1 151 27 27 VAL CG1 C 23.427 0.007 2 152 27 27 VAL CG2 C 21.659 0.000 2 153 27 27 VAL N N 119.687 0.003 1 154 28 28 ARG C C 177.825 0.004 1 155 28 28 ARG CA C 58.786 0.021 1 156 28 28 ARG CB C 30.378 0.009 1 157 28 28 ARG CG C 26.262 0.021 1 158 28 28 ARG CD C 43.191 0.045 1 159 28 28 ARG CZ C 159.408 0.000 1 160 28 28 ARG N N 117.379 0.012 1 161 28 28 ARG NE N 86.024 0.008 1 162 29 29 ASP C C 179.340 0.001 1 163 29 29 ASP CA C 57.163 0.001 1 164 29 29 ASP CB C 39.824 0.001 1 165 29 29 ASP N N 118.566 0.016 1 166 30 30 LEU C C 178.800 0.031 1 167 30 30 LEU CA C 57.981 0.003 1 168 30 30 LEU CB C 42.534 0.001 1 169 30 30 LEU CG C 27.521 0.003 1 170 30 30 LEU N N 121.570 0.010 1 171 31 31 LEU C C 180.334 0.000 1 172 31 31 LEU CA C 58.211 0.000 1 173 31 31 LEU CB C 41.276 0.000 1 174 31 31 LEU CG C 27.211 0.000 1 175 31 31 LEU CD1 C 24.068 0.000 1 176 31 31 LEU N N 122.021 0.010 1 177 32 32 ASP C C 179.578 0.000 1 178 32 32 ASP CA C 57.285 0.011 1 179 32 32 ASP CB C 39.872 0.000 1 180 32 32 ASP N N 120.947 0.011 1 181 33 33 THR C C 175.473 0.020 1 182 33 33 THR CA C 67.734 0.018 1 183 33 33 THR CB C 67.556 0.002 1 184 33 33 THR CG2 C 21.584 0.005 1 185 33 33 THR N N 119.111 0.059 1 186 34 34 ALA C C 178.926 0.007 1 187 34 34 ALA CA C 55.362 0.018 1 188 34 34 ALA CB C 16.683 0.011 1 189 34 34 ALA N N 122.699 0.048 1 190 35 35 SER C C 176.574 0.013 1 191 35 35 SER CA C 60.661 0.003 1 192 35 35 SER CB C 63.088 0.001 1 193 35 35 SER N N 110.312 0.034 1 194 36 36 ALA C C 179.015 0.009 1 195 36 36 ALA CA C 54.610 0.019 1 196 36 36 ALA CB C 19.278 0.005 1 197 36 36 ALA N N 120.867 0.009 1 198 37 37 LEU C C 178.722 0.084 1 199 37 37 LEU CA C 55.645 0.012 1 200 37 37 LEU CB C 43.058 0.001 1 201 37 37 LEU CG C 27.138 0.020 1 202 37 37 LEU CD1 C 25.159 0.000 2 203 37 37 LEU CD2 C 22.811 0.000 2 204 37 37 LEU N N 111.046 0.016 1 205 38 38 TYR C C 175.855 0.024 1 206 38 38 TYR CA C 57.143 0.032 1 207 38 38 TYR CB C 39.316 0.000 1 208 38 38 TYR CG C 129.198 0.000 1 209 38 38 TYR CD1 C 130.444 0.000 1 210 38 38 TYR CD2 C 130.444 0.000 1 211 38 38 TYR N N 113.066 0.044 1 212 39 39 ARG C C 176.949 0.015 1 213 39 39 ARG CA C 61.781 0.010 1 214 39 39 ARG CB C 30.576 0.037 1 215 39 39 ARG CG C 26.788 0.011 1 216 39 39 ARG CD C 43.457 0.026 1 217 39 39 ARG CZ C 159.297 0.002 1 218 39 39 ARG N N 121.572 0.067 1 219 39 39 ARG NE N 83.917 0.002 1 220 39 39 ARG NH1 N 71.546 0.000 1 221 40 40 GLU C C 179.378 0.033 1 222 40 40 GLU CA C 59.865 0.018 1 223 40 40 GLU CB C 28.680 0.040 1 224 40 40 GLU CG C 36.868 0.000 1 225 40 40 GLU CD C 183.895 0.000 1 226 40 40 GLU N N 116.006 0.006 1 227 41 41 ALA C C 182.521 0.066 1 228 41 41 ALA CA C 54.672 0.007 1 229 41 41 ALA CB C 19.120 0.005 1 230 41 41 ALA N N 120.652 0.018 1 231 42 42 LEU C C 179.575 0.015 1 232 42 42 LEU CA C 58.334 0.038 1 233 42 42 LEU CB C 40.933 0.009 1 234 42 42 LEU CG C 27.247 0.015 1 235 42 42 LEU CD1 C 24.644 0.015 2 236 42 42 LEU CD2 C 26.137 0.000 2 237 42 42 LEU N N 119.643 0.012 1 238 43 43 GLU C C 175.031 0.008 1 239 43 43 GLU CA C 57.450 0.030 1 240 43 43 GLU CB C 30.240 0.014 1 241 43 43 GLU CG C 37.178 0.005 1 242 43 43 GLU CD C 183.249 0.006 1 243 43 43 GLU N N 118.646 0.002 1 244 44 44 SER C C 172.723 0.018 1 245 44 44 SER CA C 57.790 0.015 1 246 44 44 SER CB C 63.501 0.019 1 247 44 44 SER N N 116.086 0.046 1 248 45 45 PRO C C 174.758 0.016 1 249 45 45 PRO CA C 62.388 0.030 1 250 45 45 PRO CB C 30.663 0.011 1 251 45 45 PRO CG C 27.012 0.021 1 252 45 45 PRO CD C 49.925 0.018 1 253 45 45 PRO N N 132.009 0.027 1 254 46 46 GLU C C 175.724 0.036 1 255 46 46 GLU CA C 54.095 0.013 1 256 46 46 GLU CB C 31.042 0.006 1 257 46 46 GLU CG C 35.690 0.011 1 258 46 46 GLU CD C 183.567 0.017 1 259 46 46 GLU N N 117.957 0.036 1 260 47 47 HIS C C 178.355 0.001 1 261 47 47 HIS CA C 59.267 0.002 1 262 47 47 HIS CB C 28.538 0.001 1 263 47 47 HIS CG C 128.288 0.000 1 264 47 47 HIS CD2 C 120.753 0.000 1 265 47 47 HIS N N 120.417 0.002 1 266 48 48 CYS C C 174.957 0.041 1 267 48 48 CYS CA C 65.170 0.012 1 268 48 48 CYS CB C 22.901 0.003 1 269 48 48 CYS N N 107.908 0.008 1 270 49 49 SER C C 173.295 0.065 1 271 49 49 SER CA C 59.299 0.022 1 272 49 49 SER CB C 64.598 0.035 1 273 49 49 SER N N 118.958 0.024 1 274 50 50 PRO C C 178.825 0.028 1 275 50 50 PRO CA C 64.801 0.020 1 276 50 50 PRO CB C 32.067 0.008 1 277 50 50 PRO CG C 26.884 0.019 1 278 50 50 PRO CD C 50.589 0.012 1 279 50 50 PRO N N 133.344 0.040 1 280 51 51 HIS C C 177.476 0.029 1 281 51 51 HIS CA C 59.028 0.030 1 282 51 51 HIS CB C 28.504 0.003 1 283 51 51 HIS CG C 129.141 0.000 1 284 51 51 HIS CD2 C 128.377 0.000 1 285 51 51 HIS N N 113.906 0.033 1 286 52 52 HIS C C 177.999 0.024 1 287 52 52 HIS CA C 61.399 0.037 1 288 52 52 HIS CB C 29.566 0.011 1 289 52 52 HIS CG C 129.309 0.000 1 290 52 52 HIS CD2 C 114.806 0.000 1 291 52 52 HIS CE1 C 138.415 0.006 1 292 52 52 HIS N N 118.878 0.001 1 293 53 53 THR C C 177.252 0.011 1 294 53 53 THR CA C 68.152 0.045 1 295 53 53 THR CB C 69.073 0.037 1 296 53 53 THR CG2 C 21.835 0.008 1 297 53 53 THR N N 117.284 0.053 1 298 54 54 ALA C C 179.133 0.022 1 299 54 54 ALA CA C 56.375 0.008 1 300 54 54 ALA CB C 17.282 0.018 1 301 54 54 ALA N N 123.181 0.028 1 302 55 55 LEU C C 178.564 0.015 1 303 55 55 LEU CA C 57.787 0.009 1 304 55 55 LEU CB C 43.487 0.004 1 305 55 55 LEU CG C 26.702 0.037 1 306 55 55 LEU CD1 C 25.227 0.003 2 307 55 55 LEU CD2 C 25.404 0.001 2 308 55 55 LEU N N 117.233 0.022 1 309 56 56 ARG C C 177.482 0.008 1 310 56 56 ARG CA C 60.561 0.005 1 311 56 56 ARG CB C 30.654 0.001 1 312 56 56 ARG CG C 30.006 0.003 1 313 56 56 ARG CD C 44.428 0.027 1 314 56 56 ARG CZ C 158.857 0.024 1 315 56 56 ARG N N 116.839 0.028 1 316 56 56 ARG NE N 89.243 0.024 1 317 56 56 ARG NH1 N 74.709 0.000 1 318 56 56 ARG NH2 N 70.342 0.000 1 319 57 57 GLN C C 178.602 0.008 1 320 57 57 GLN CA C 57.497 0.041 1 321 57 57 GLN CB C 27.957 0.003 1 322 57 57 GLN CG C 38.158 0.002 1 323 57 57 GLN CD C 174.145 0.000 1 324 57 57 GLN N N 112.941 0.029 1 325 58 58 ALA C C 179.021 0.015 1 326 58 58 ALA CA C 56.109 0.019 1 327 58 58 ALA CB C 19.485 0.035 1 328 58 58 ALA N N 119.590 0.004 1 329 59 59 ILE C C 179.265 0.036 1 330 59 59 ILE CA C 66.149 0.039 1 331 59 59 ILE CB C 38.344 0.014 1 332 59 59 ILE CG1 C 30.957 0.050 1 333 59 59 ILE CG2 C 17.400 0.013 1 334 59 59 ILE CD1 C 14.006 0.008 1 335 59 59 ILE N N 118.375 0.013 1 336 60 60 LEU C C 180.480 0.009 1 337 60 60 LEU CA C 57.900 0.005 1 338 60 60 LEU CB C 42.383 0.005 1 339 60 60 LEU CG C 26.929 0.016 1 340 60 60 LEU CD1 C 22.357 0.000 2 341 60 60 LEU CD2 C 23.496 0.000 2 342 60 60 LEU N N 122.048 0.006 1 343 61 61 CYS C C 176.656 0.007 1 344 61 61 CYS CA C 63.261 0.012 1 345 61 61 CYS CB C 27.640 0.000 1 346 61 61 CYS N N 119.907 0.011 1 347 62 62 TRP C C 178.050 0.004 1 348 62 62 TRP CA C 60.150 0.013 1 349 62 62 TRP CB C 29.958 0.018 1 350 62 62 TRP CG C 110.860 0.000 1 351 62 62 TRP CD1 C 125.783 0.000 1 352 62 62 TRP N N 120.167 0.196 1 353 63 63 GLY C C 177.501 0.005 1 354 63 63 GLY CA C 47.458 0.006 1 355 63 63 GLY N N 104.795 0.004 1 356 64 64 GLU C C 180.378 0.025 1 357 64 64 GLU CA C 58.166 0.006 1 358 64 64 GLU CB C 28.889 0.009 1 359 64 64 GLU CG C 36.098 0.008 1 360 64 64 GLU CD C 181.567 0.017 1 361 64 64 GLU N N 120.472 0.006 1 362 65 65 LEU C C 178.378 0.015 1 363 65 65 LEU CA C 57.333 0.014 1 364 65 65 LEU CB C 39.906 0.016 1 365 65 65 LEU CG C 27.063 0.008 1 366 65 65 LEU CD1 C 22.804 0.005 2 367 65 65 LEU CD2 C 23.621 0.000 2 368 65 65 LEU N N 124.727 0.013 1 369 66 66 MET C C 180.083 0.009 1 370 66 66 MET CA C 56.735 0.038 1 371 66 66 MET CB C 33.957 0.004 1 372 66 66 MET CG C 32.953 0.016 1 373 66 66 MET CE C 19.782 0.000 1 374 66 66 MET N N 120.265 0.001 1 375 67 67 THR C C 176.449 0.010 1 376 67 67 THR CA C 66.956 0.012 1 377 67 67 THR CB C 67.938 0.021 1 378 67 67 THR CG2 C 22.356 0.005 1 379 67 67 THR N N 121.351 0.010 1 380 68 68 LEU C C 177.267 0.011 1 381 68 68 LEU CA C 58.349 0.023 1 382 68 68 LEU CB C 39.995 0.014 1 383 68 68 LEU CG C 27.572 0.060 1 384 68 68 LEU CD1 C 23.514 0.011 2 385 68 68 LEU CD2 C 25.191 0.000 2 386 68 68 LEU N N 124.599 0.017 1 387 69 69 ALA C C 180.226 0.037 1 388 69 69 ALA CA C 55.562 0.016 1 389 69 69 ALA CB C 17.330 0.017 1 390 69 69 ALA N N 121.829 0.004 1 391 70 70 THR C C 176.132 0.010 1 392 70 70 THR CA C 66.330 0.010 1 393 70 70 THR CB C 68.689 0.010 1 394 70 70 THR CG2 C 21.739 0.005 1 395 70 70 THR N N 117.519 0.074 1 396 71 71 TRP C C 180.769 0.007 1 397 71 71 TRP CA C 62.376 0.024 1 398 71 71 TRP CB C 29.041 0.000 1 399 71 71 TRP CG C 111.183 0.000 1 400 71 71 TRP CD2 C 127.156 0.000 1 401 71 71 TRP CE2 C 138.007 0.000 1 402 71 71 TRP N N 125.460 0.018 1 403 72 72 VAL C C 177.003 0.010 1 404 72 72 VAL CA C 65.693 0.033 1 405 72 72 VAL CB C 31.585 0.006 1 406 72 72 VAL CG1 C 21.213 0.000 2 407 72 72 VAL CG2 C 22.771 0.000 2 408 72 72 VAL N N 118.973 0.047 1 409 73 73 GLY C C 174.420 0.021 1 410 73 73 GLY CA C 46.675 0.077 1 411 73 73 GLY N N 105.303 0.035 1 412 74 74 VAL C C 176.869 0.006 1 413 74 74 VAL CA C 63.066 0.023 1 414 74 74 VAL CB C 33.108 0.014 1 415 74 74 VAL CG1 C 21.157 0.011 2 416 74 74 VAL CG2 C 21.264 0.000 2 417 74 74 VAL N N 114.839 0.093 1 418 75 75 ASN C C 174.294 0.017 1 419 75 75 ASN CA C 55.278 0.007 1 420 75 75 ASN CB C 39.520 0.012 1 421 75 75 ASN CG C 176.106 0.013 1 422 75 75 ASN N N 114.676 0.030 1 423 75 75 ASN ND2 N 116.800 0.000 1 424 76 76 LEU C C 176.643 0.066 1 425 76 76 LEU CA C 55.274 0.020 1 426 76 76 LEU CB C 40.322 0.026 1 427 76 76 LEU CG C 29.620 0.043 1 428 76 76 LEU CD1 C 24.589 0.013 1 429 76 76 LEU N N 119.339 0.027 1 430 77 77 GLU C C 175.949 0.019 1 431 77 77 GLU CA C 56.945 0.013 1 432 77 77 GLU CB C 30.330 0.009 1 433 77 77 GLU CG C 36.458 0.036 1 434 77 77 GLU CD C 183.891 0.000 1 435 77 77 GLU N N 123.173 0.028 1 436 78 78 ASP C C 174.033 0.013 1 437 78 78 ASP CA C 51.191 0.017 1 438 78 78 ASP CB C 42.650 0.020 1 439 78 78 ASP CG C 180.236 0.021 1 440 78 78 ASP N N 118.870 0.038 1 441 79 79 PRO C C 178.113 0.013 1 442 79 79 PRO CA C 65.106 0.030 1 443 79 79 PRO CB C 32.166 0.018 1 444 79 79 PRO CG C 27.506 0.015 1 445 79 79 PRO CD C 51.261 0.016 1 446 79 79 PRO N N 140.759 0.027 1 447 80 80 ALA C C 181.113 0.033 1 448 80 80 ALA CA C 55.115 0.007 1 449 80 80 ALA CB C 18.069 0.009 1 450 80 80 ALA N N 118.514 0.009 1 451 81 81 SER C C 174.940 0.004 1 452 81 81 SER CA C 62.768 0.004 1 453 81 81 SER CB C 63.081 0.036 1 454 81 81 SER N N 114.753 0.008 1 455 82 82 ARG C C 177.247 0.069 1 456 82 82 ARG CA C 59.653 0.023 1 457 82 82 ARG CB C 30.366 0.016 1 458 82 82 ARG CG C 26.546 0.005 1 459 82 82 ARG CD C 42.843 0.025 1 460 82 82 ARG CZ C 159.439 0.000 1 461 82 82 ARG N N 120.439 0.029 1 462 82 82 ARG NE N 83.266 0.001 1 463 83 83 ASP C C 179.449 0.086 1 464 83 83 ASP CA C 57.071 0.015 1 465 83 83 ASP CB C 39.845 0.001 1 466 83 83 ASP CG C 183.682 0.000 1 467 83 83 ASP N N 117.597 0.018 1 468 84 84 LEU C C 179.661 0.032 1 469 84 84 LEU CA C 58.380 0.024 1 470 84 84 LEU CB C 42.908 0.021 1 471 84 84 LEU CG C 27.441 0.015 1 472 84 84 LEU CD1 C 22.776 0.000 2 473 84 84 LEU CD2 C 20.924 0.000 2 474 84 84 LEU N N 121.434 0.012 1 475 85 85 VAL C C 177.045 0.012 1 476 85 85 VAL CA C 67.048 0.033 1 477 85 85 VAL CB C 31.842 0.027 1 478 85 85 VAL CG1 C 21.108 0.003 2 479 85 85 VAL CG2 C 24.419 0.004 2 480 85 85 VAL N N 117.703 0.019 1 481 86 86 VAL C C 178.463 0.005 1 482 86 86 VAL CA C 67.846 0.047 1 483 86 86 VAL CB C 31.683 0.011 1 484 86 86 VAL CG1 C 23.460 0.017 2 485 86 86 VAL CG2 C 21.604 0.017 2 486 86 86 VAL N N 118.909 0.021 1 487 87 87 SER C C 176.815 0.028 1 488 87 87 SER CA C 61.689 0.002 1 489 87 87 SER CB C 62.777 0.006 1 490 87 87 SER N N 114.375 0.005 1 491 88 88 TYR C C 178.905 0.028 1 492 88 88 TYR CA C 61.762 0.020 1 493 88 88 TYR CB C 37.020 0.012 1 494 88 88 TYR CG C 128.696 0.000 1 495 88 88 TYR CD1 C 130.880 0.000 1 496 88 88 TYR CD2 C 130.880 0.000 1 497 88 88 TYR CE1 C 116.657 0.000 1 498 88 88 TYR CE2 C 116.657 0.000 1 499 88 88 TYR CZ C 157.467 0.000 1 500 88 88 TYR N N 125.047 0.010 1 501 89 89 VAL C C 177.256 0.028 1 502 89 89 VAL CA C 66.523 0.003 1 503 89 89 VAL CB C 32.031 0.009 1 504 89 89 VAL CG1 C 20.963 0.001 2 505 89 89 VAL CG2 C 21.725 0.000 2 506 89 89 VAL N N 119.030 0.003 1 507 90 90 ASN C C 176.982 0.009 1 508 90 90 ASN CA C 57.063 0.003 1 509 90 90 ASN CB C 39.338 0.006 1 510 90 90 ASN CG C 175.954 0.000 1 511 90 90 ASN N N 114.489 0.002 1 512 90 90 ASN ND2 N 112.759 0.000 1 513 91 91 THR C C 174.866 0.011 1 514 91 91 THR CA C 64.672 0.015 1 515 91 91 THR CB C 68.972 0.004 1 516 91 91 THR CG2 C 21.196 0.003 1 517 91 91 THR N N 112.835 0.006 1 518 92 92 ASN C C 177.157 0.051 1 519 92 92 ASN CA C 56.218 0.010 1 520 92 92 ASN CB C 37.122 0.026 1 521 92 92 ASN CG C 175.104 0.006 1 522 92 92 ASN N N 120.692 0.032 1 523 92 92 ASN ND2 N 112.549 0.000 1 524 93 93 MET C C 178.768 0.026 1 525 93 93 MET CA C 59.396 0.037 1 526 93 93 MET CB C 32.032 0.005 1 527 93 93 MET CG C 33.690 0.006 1 528 93 93 MET CE C 19.321 0.000 1 529 93 93 MET N N 117.103 0.003 1 530 94 94 GLY C C 174.970 0.011 1 531 94 94 GLY CA C 47.686 0.019 1 532 94 94 GLY N N 104.720 0.016 1 533 95 95 LEU C C 177.524 0.003 1 534 95 95 LEU CA C 58.469 0.005 1 535 95 95 LEU CB C 40.907 0.003 1 536 95 95 LEU CG C 27.432 0.003 1 537 95 95 LEU CD1 C 23.013 0.000 1 538 95 95 LEU N N 120.609 0.002 1 539 96 96 LYS C C 177.393 0.005 1 540 96 96 LYS CA C 59.866 0.016 1 541 96 96 LYS CB C 32.083 0.007 1 542 96 96 LYS CG C 26.783 0.005 1 543 96 96 LYS CD C 29.480 0.009 1 544 96 96 LYS CE C 42.079 0.051 1 545 96 96 LYS N N 117.478 0.002 1 546 96 96 LYS NZ N 33.525 0.000 1 547 97 97 PHE C C 176.198 0.021 1 548 97 97 PHE CA C 60.008 0.023 1 549 97 97 PHE CB C 39.341 0.019 1 550 97 97 PHE CD1 C 130.716 0.000 1 551 97 97 PHE CD2 C 130.716 0.000 1 552 97 97 PHE N N 117.141 0.001 1 553 98 98 ARG C C 177.014 0.046 1 554 98 98 ARG CA C 59.179 0.011 1 555 98 98 ARG CB C 30.639 0.009 1 556 98 98 ARG CG C 26.669 0.012 1 557 98 98 ARG CD C 45.066 0.023 1 558 98 98 ARG CZ C 159.578 0.007 1 559 98 98 ARG N N 117.012 0.019 1 560 98 98 ARG NE N 82.848 0.000 1 561 98 98 ARG NH1 N 72.985 0.000 1 562 99 99 GLN C C 176.951 0.093 1 563 99 99 GLN CA C 59.040 0.046 1 564 99 99 GLN CB C 29.352 0.014 1 565 99 99 GLN CG C 26.513 0.000 1 566 99 99 GLN CD C 178.919 0.042 1 567 99 99 GLN N N 117.446 0.077 1 568 100 100 LEU C C 180.026 0.013 1 569 100 100 LEU CA C 59.581 0.028 1 570 100 100 LEU CB C 42.761 0.005 1 571 100 100 LEU CG C 28.037 0.012 1 572 100 100 LEU N N 120.386 0.003 1 573 101 101 LEU C C 178.986 0.004 1 574 101 101 LEU CA C 58.337 0.004 1 575 101 101 LEU CB C 42.396 0.004 1 576 101 101 LEU CG C 27.193 0.000 1 577 101 101 LEU CD1 C 26.721 0.000 1 578 101 101 LEU N N 119.867 0.056 1 579 102 102 TRP C C 179.247 0.011 1 580 102 102 TRP CA C 63.379 0.015 1 581 102 102 TRP CB C 29.435 0.044 1 582 102 102 TRP CG C 110.631 0.000 1 583 102 102 TRP CD1 C 124.719 0.000 1 584 102 102 TRP CD2 C 129.596 0.000 1 585 102 102 TRP N N 118.062 0.008 1 586 103 103 PHE C C 177.203 0.020 1 587 103 103 PHE CA C 62.439 0.013 1 588 103 103 PHE CB C 39.202 0.040 1 589 103 103 PHE CD1 C 127.194 0.000 1 590 103 103 PHE CD2 C 127.194 0.000 1 591 103 103 PHE N N 122.371 0.082 1 592 104 104 HIS C C 178.214 0.034 1 593 104 104 HIS CA C 61.238 0.005 1 594 104 104 HIS CB C 31.711 0.031 1 595 104 104 HIS CG C 129.422 0.000 1 596 104 104 HIS CD2 C 116.996 0.000 1 597 104 104 HIS CE1 C 136.939 0.030 1 598 104 104 HIS N N 118.461 0.004 1 599 105 105 ILE C C 179.191 0.017 1 600 105 105 ILE CA C 65.390 0.008 1 601 105 105 ILE CB C 37.551 0.022 1 602 105 105 ILE CG1 C 29.757 0.007 1 603 105 105 ILE CG2 C 17.168 0.039 1 604 105 105 ILE CD1 C 15.255 0.000 1 605 105 105 ILE N N 118.244 0.036 1 606 106 106 SER C C 175.335 0.004 1 607 106 106 SER CA C 62.875 0.002 1 608 106 106 SER CB C 61.340 0.009 1 609 106 106 SER N N 117.842 0.002 1 610 107 107 CYS C C 177.499 0.013 1 611 107 107 CYS CA C 64.093 0.006 1 612 107 107 CYS CB C 26.670 0.003 1 613 107 107 CYS N N 121.618 0.030 1 614 108 108 LEU C C 177.913 0.017 1 615 108 108 LEU CA C 57.059 0.014 1 616 108 108 LEU CB C 42.415 0.008 1 617 108 108 LEU CG C 25.642 0.042 1 618 108 108 LEU CD1 C 22.911 0.009 1 619 108 108 LEU N N 118.300 0.001 1 620 109 109 THR C C 174.416 0.029 1 621 109 109 THR CA C 65.233 0.008 1 622 109 109 THR CB C 69.643 0.023 1 623 109 109 THR CG2 C 20.803 0.005 1 624 109 109 THR N N 113.156 0.005 1 625 110 110 PHE C C 175.446 0.027 1 626 110 110 PHE CA C 58.728 0.035 1 627 110 110 PHE CB C 40.397 0.007 1 628 110 110 PHE CG C 139.026 0.000 1 629 110 110 PHE N N 115.031 0.017 1 630 111 111 GLY C C 174.136 0.002 1 631 111 111 GLY CA C 44.213 0.014 1 632 111 111 GLY N N 110.427 0.011 1 633 112 112 ARG C C 177.624 0.012 1 634 112 112 ARG CA C 59.633 0.021 1 635 112 112 ARG CB C 31.390 0.030 1 636 112 112 ARG CG C 26.258 0.011 1 637 112 112 ARG CD C 44.143 0.002 1 638 112 112 ARG CZ C 159.633 0.001 1 639 112 112 ARG N N 126.170 0.039 1 640 112 112 ARG NE N 83.648 0.014 1 641 112 112 ARG NH1 N 72.741 0.000 1 642 113 113 GLU C C 179.051 0.007 1 643 113 113 GLU CA C 60.645 0.010 1 644 113 113 GLU CB C 28.303 0.022 1 645 113 113 GLU CG C 37.378 0.003 1 646 113 113 GLU CD C 184.209 0.000 1 647 113 113 GLU N N 117.014 0.005 1 648 114 114 THR C C 176.475 0.001 1 649 114 114 THR CA C 65.819 0.021 1 650 114 114 THR CB C 68.333 0.016 1 651 114 114 THR CG2 C 22.536 0.019 1 652 114 114 THR N N 116.521 0.014 1 653 115 115 VAL C C 177.047 0.007 1 654 115 115 VAL CA C 67.150 0.012 1 655 115 115 VAL CB C 30.799 0.043 1 656 115 115 VAL CG1 C 24.131 0.011 2 657 115 115 VAL CG2 C 21.432 0.006 2 658 115 115 VAL N N 123.233 0.142 1 659 116 116 ILE C C 177.899 0.101 1 660 116 116 ILE CA C 65.564 0.018 1 661 116 116 ILE CB C 36.779 0.019 1 662 116 116 ILE CG1 C 29.435 0.035 1 663 116 116 ILE CG2 C 17.274 0.025 1 664 116 116 ILE CD1 C 12.252 0.000 1 665 116 116 ILE N N 120.645 0.009 1 666 117 117 GLU C C 178.982 0.013 1 667 117 117 GLU CA C 59.075 0.010 1 668 117 117 GLU CB C 29.352 0.019 1 669 117 117 GLU CD C 183.572 0.000 1 670 117 117 GLU N N 117.220 0.006 1 671 118 118 TYR C C 176.066 0.000 1 672 118 118 TYR CA C 61.849 0.039 1 673 118 118 TYR CB C 38.157 0.000 1 674 118 118 TYR CD1 C 131.227 0.000 1 675 118 118 TYR CD2 C 131.227 0.000 1 676 118 118 TYR N N 121.728 0.073 1 677 119 119 LEU C C 178.561 0.007 1 678 119 119 LEU CA C 58.843 0.024 1 679 119 119 LEU CB C 41.793 0.008 1 680 119 119 LEU CG C 26.953 0.004 1 681 119 119 LEU N N 119.857 0.017 1 682 120 120 VAL C C 177.352 0.003 1 683 120 120 VAL CA C 66.615 0.012 1 684 120 120 VAL CB C 31.929 0.004 1 685 120 120 VAL CG1 C 22.120 0.003 2 686 120 120 VAL CG2 C 20.902 0.006 2 687 120 120 VAL N N 114.937 0.033 1 688 121 121 SER C C 176.820 0.028 1 689 121 121 SER CA C 62.580 0.010 1 690 121 121 SER CB C 63.263 0.005 1 691 121 121 SER N N 117.534 0.004 1 692 122 122 PHE C C 177.166 0.002 1 693 122 122 PHE CA C 61.911 0.012 1 694 122 122 PHE CB C 38.659 0.006 1 695 122 122 PHE CD1 C 131.659 0.000 1 696 122 122 PHE CD2 C 131.659 0.000 1 697 122 122 PHE N N 126.634 0.012 1 698 123 123 GLY C C 174.171 0.002 1 699 123 123 GLY CA C 47.008 0.029 1 700 123 123 GLY N N 105.742 0.067 1 701 124 124 VAL C C 178.092 0.004 1 702 124 124 VAL CA C 66.478 0.035 1 703 124 124 VAL CB C 31.929 0.008 1 704 124 124 VAL CG1 C 22.751 0.000 2 705 124 124 VAL CG2 C 21.237 0.003 2 706 124 124 VAL N N 118.449 0.008 1 707 125 125 TRP C C 177.422 0.001 1 708 125 125 TRP CA C 63.516 0.005 1 709 125 125 TRP CB C 28.858 0.002 1 710 125 125 TRP CG C 110.798 0.000 1 711 125 125 TRP CD1 C 125.529 0.000 1 712 125 125 TRP CD2 C 124.098 0.000 1 713 125 125 TRP CE3 C 119.871 0.000 1 714 125 125 TRP N N 121.358 0.018 1 715 127 127 ARG C C 176.462 0.000 1 716 127 127 ARG CA C 55.805 0.000 1 717 127 127 ARG CB C 30.414 0.000 1 718 128 128 THR C C 171.580 0.020 1 719 128 128 THR CA C 61.068 0.046 1 720 128 128 THR CB C 69.681 0.007 1 721 128 128 THR CG2 C 18.843 0.010 1 722 128 128 THR N N 120.969 0.016 1 723 129 129 PRO C C 175.283 0.054 1 724 129 129 PRO CA C 61.400 0.030 1 725 129 129 PRO CB C 31.510 0.013 1 726 129 129 PRO CG C 28.018 0.037 1 727 129 129 PRO CD C 52.007 0.014 1 728 129 129 PRO N N 143.287 0.010 1 729 130 130 PRO C C 177.657 0.039 1 730 130 130 PRO CA C 65.345 0.038 1 731 130 130 PRO CB C 31.992 0.020 1 732 130 130 PRO CG C 27.239 0.005 1 733 130 130 PRO CD C 50.393 0.029 1 734 130 130 PRO N N 133.722 0.047 1 735 131 131 ALA C C 178.185 0.062 1 736 131 131 ALA CA C 54.177 0.029 1 737 131 131 ALA CB C 17.955 0.007 1 738 131 131 ALA N N 117.698 0.002 1 739 132 132 TYR C C 172.785 0.014 1 740 132 132 TYR CA C 55.308 0.005 1 741 132 132 TYR CB C 39.139 0.000 1 742 132 132 TYR CD1 C 130.845 0.000 1 743 132 132 TYR CD2 C 130.845 0.000 1 744 132 132 TYR N N 112.917 0.019 1 745 134 134 PRO C C 175.610 0.000 1 746 134 134 PRO CA C 61.498 0.000 1 747 135 135 PRO C C 177.310 0.052 1 748 135 135 PRO CA C 64.575 0.004 1 749 135 135 PRO CB C 32.088 0.000 1 750 135 135 PRO CG C 27.150 0.000 1 751 135 135 PRO CD C 50.341 0.002 1 752 135 135 PRO N N 133.501 0.011 1 753 136 136 ASN C C 172.692 0.000 1 754 136 136 ASN CA C 51.512 0.029 1 755 136 136 ASN CB C 38.996 0.028 1 756 136 136 ASN CG C 176.667 0.005 1 757 136 136 ASN N N 114.891 0.019 1 758 137 137 ALA C C 174.908 0.000 1 759 137 137 ALA CA C 49.304 0.007 1 760 137 137 ALA CB C 17.601 0.019 1 761 137 137 ALA N N 127.427 0.015 1 762 138 138 PRO C C 176.247 0.005 1 763 138 138 PRO CA C 62.401 0.014 1 764 138 138 PRO CB C 31.611 0.283 1 765 138 138 PRO CG C 27.210 0.103 1 766 138 138 PRO CD C 49.228 0.035 1 767 138 138 PRO N N 133.365 0.104 1 768 139 139 ILE C C 174.856 0.017 1 769 139 139 ILE CA C 59.507 0.010 1 770 139 139 ILE CB C 41.147 0.001 1 771 139 139 ILE N N 123.080 0.007 1 stop_ save_