data_25642 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Atomic structure of the cytoskeletal bactofilin BacA revealed by solid-state NMR ; _BMRB_accession_number 25642 _BMRB_flat_file_name bmr25642.str _Entry_type original _Submission_date 2015-05-29 _Accession_date 2015-05-29 _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 Shi Chaowei . . 2 Fricke Pascal . . 3 Lin Lin . . 4 Chevelkov Veniamin . . 5 Wegstroth Melanie . . 6 Becker Stefan . . 7 Thanbichler Martin . . 8 Lange Adam . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 97 "13C chemical shifts" 418 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-19 update BMRB 'update entry citation' 2015-12-14 original author 'original release' stop_ _Original_release_date 2015-12-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Atomic-resolution structure of cytoskeletal bactofilin by solid-state NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26665178 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shi Chaowei . . 2 Fricke Pascal . . 3 Lin Lin . . 4 Chevelkov Veniamin . . 5 Wegstroth Melanie . . 6 Becker Stefan . . 7 Thanbichler Martin . . 8 Lange Adam . . stop_ _Journal_abbreviation 'Sci. Adv.' _Journal_volume 1 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1501087 _Page_last e1501087 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cytoskeletal bactofilin BacA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common sample_uni _Molecular_mass 10938.355 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 184 _Mol_residue_sequence ; MFSKQAKSNNKAPARIEPLP TPMAATPAEPARRAPPKVAS LLSADLTIEGGVTGEGELQI DGVVKGDVRVGRLTVGETGH VEGSVYAEAVEVRGRVVGAI TSKQVRLYGTSYVDGDITHE QLAMETGAFFQGRSLKFQRP APAPSQPAPHPEHLAIAKSA GGAPENSSSVDKLAAALEHH HHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 PHE 3 3 SER 4 4 LYS 5 5 GLN 6 6 ALA 7 7 LYS 8 8 SER 9 9 ASN 10 10 ASN 11 11 LYS 12 12 ALA 13 13 PRO 14 14 ALA 15 15 ARG 16 16 ILE 17 17 GLU 18 18 PRO 19 19 LEU 20 20 PRO 21 21 THR 22 22 PRO 23 23 MET 24 24 ALA 25 25 ALA 26 26 THR 27 27 PRO 28 28 ALA 29 29 GLU 30 30 PRO 31 31 ALA 32 32 ARG 33 33 ARG 34 34 ALA 35 35 PRO 36 36 PRO 37 37 LYS 38 38 VAL 39 39 ALA 40 40 SER 41 41 LEU 42 42 LEU 43 43 SER 44 44 ALA 45 45 ASP 46 46 LEU 47 47 THR 48 48 ILE 49 49 GLU 50 50 GLY 51 51 GLY 52 52 VAL 53 53 THR 54 54 GLY 55 55 GLU 56 56 GLY 57 57 GLU 58 58 LEU 59 59 GLN 60 60 ILE 61 61 ASP 62 62 GLY 63 63 VAL 64 64 VAL 65 65 LYS 66 66 GLY 67 67 ASP 68 68 VAL 69 69 ARG 70 70 VAL 71 71 GLY 72 72 ARG 73 73 LEU 74 74 THR 75 75 VAL 76 76 GLY 77 77 GLU 78 78 THR 79 79 GLY 80 80 HIS 81 81 VAL 82 82 GLU 83 83 GLY 84 84 SER 85 85 VAL 86 86 TYR 87 87 ALA 88 88 GLU 89 89 ALA 90 90 VAL 91 91 GLU 92 92 VAL 93 93 ARG 94 94 GLY 95 95 ARG 96 96 VAL 97 97 VAL 98 98 GLY 99 99 ALA 100 100 ILE 101 101 THR 102 102 SER 103 103 LYS 104 104 GLN 105 105 VAL 106 106 ARG 107 107 LEU 108 108 TYR 109 109 GLY 110 110 THR 111 111 SER 112 112 TYR 113 113 VAL 114 114 ASP 115 115 GLY 116 116 ASP 117 117 ILE 118 118 THR 119 119 HIS 120 120 GLU 121 121 GLN 122 122 LEU 123 123 ALA 124 124 MET 125 125 GLU 126 126 THR 127 127 GLY 128 128 ALA 129 129 PHE 130 130 PHE 131 131 GLN 132 132 GLY 133 133 ARG 134 134 SER 135 135 LEU 136 136 LYS 137 137 PHE 138 138 GLN 139 139 ARG 140 140 PRO 141 141 ALA 142 142 PRO 143 143 ALA 144 144 PRO 145 145 SER 146 146 GLN 147 147 PRO 148 148 ALA 149 149 PRO 150 150 HIS 151 151 PRO 152 152 GLU 153 153 HIS 154 154 LEU 155 155 ALA 156 156 ILE 157 157 ALA 158 158 LYS 159 159 SER 160 160 ALA 161 161 GLY 162 162 GLY 163 163 ALA 164 164 PRO 165 165 GLU 166 166 ASN 167 167 SER 168 168 SER 169 169 SER 170 170 VAL 171 171 ASP 172 172 LYS 173 173 LEU 174 174 ALA 175 175 ALA 176 176 ALA 177 177 LEU 178 178 GLU 179 179 HIS 180 180 HIS 181 181 HIS 182 182 HIS 183 183 HIS 184 184 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity a-proteobacteria 155892 Bacteria . Caulobacter crescentus 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 $entity 'recombinant technology' . Escherichia coli . pET21a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_uni _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 95 % '[U-100% 13C; U-100% 15N]' TRIS 20 mM 'natural abundance' H2O 3 % 'natural abundance' DSS 0.1 % 'natural abundance' stop_ save_ save_sample_2gly _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 95 % '[2- 13C] Glycerol' TRIS 20 mM 'natural abundance' H2O 3 % 'natural abundance' DSS 0.1 % 'natural abundance' stop_ save_ save_sample_13gly _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 95 % '[1,3- 13C] Glycerol' TRIS 20 mM 'natural abundance' H2O 3 % 'natural abundance' DSS 0.1 % 'natural abundance' stop_ save_ save_sample_deu _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 95 % '[U-100% 13C; U-100% 15N; U-100% 2H]' TRIS 50 mM 'natural abundance' H2O 3 % 'natural abundance' DSS 0.1 % 'natural abundance' EDTA 0.5 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'peak picking' stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift calculation' collection processing stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.37 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'chemical shift assignment' refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_PDSD_1 _Saveframe_category NMR_applied_experiment _Experiment_name PDSD _Sample_label $sample_uni save_ save_3D_NCACX_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_uni save_ save_3D_NCOCX_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $sample_uni save_ save_3D_NCOCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCA' _Sample_label $sample_uni save_ save_3D_NCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACO' _Sample_label $sample_uni save_ save_PDSD_6 _Saveframe_category NMR_applied_experiment _Experiment_name PDSD _Sample_label $sample_2gly save_ save_PDSD_7 _Saveframe_category NMR_applied_experiment _Experiment_name PDSD _Sample_label $sample_2gly save_ save_PDSD_8 _Saveframe_category NMR_applied_experiment _Experiment_name PDSD _Sample_label $sample_13gly save_ save_PDSD_9 _Saveframe_category NMR_applied_experiment _Experiment_name PDSD _Sample_label $sample_13gly save_ save_2D_NHHC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NHHC' _Sample_label $sample_13gly save_ save_3D_(H)CANH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CANH' _Sample_label $sample_deu save_ save_3D_(H)CONH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CONH' _Sample_label $sample_deu save_ save_3D_(H)CACO(N)H_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CACO(N)H' _Sample_label $sample_deu save_ save_3D_(H)COCA(N)H_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)COCA(N)H' _Sample_label $sample_deu save_ save_3D_(H)CA(CO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CA(CO)NH' _Sample_label $sample_deu save_ save_4D_HN(H)(H)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HN(H)(H)NH' _Sample_label $sample_deu 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' 20 . mM pH 7.5 . pH pressure 1 . atm temperature 277 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 8 . pH pressure 1 . atm temperature 301 . 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 DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal 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_ _Experiment_label PDSD '3D NCACX' '3D NCOCX' '3D NCOCA' '3D NCACO' '3D (H)CANH' '3D (H)CONH' '3D (H)CACO(N)H' '3D (H)COCA(N)H' '3D (H)CA(CO)NH' '4D HN(H)(H)NH' stop_ loop_ _Sample_label $sample_uni $sample_deu stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 38 38 VAL C C 175.90 0.00 . 2 39 39 ALA H H 8.20 0.05 . 3 39 39 ALA C C 177.44 0.15 . 4 39 39 ALA CA C 52.38 0.11 . 5 39 39 ALA CB C 19.82 0.09 . 6 39 39 ALA N N 130.02 0.20 . 7 40 40 SER H H 7.97 0.05 . 8 40 40 SER C C 173.46 0.08 . 9 40 40 SER CA C 60.04 0.18 . 10 40 40 SER CB C 66.42 0.17 . 11 40 40 SER N N 115.08 0.33 . 12 41 41 LEU H H 9.49 0.05 . 13 41 41 LEU C C 174.13 0.10 . 14 41 41 LEU CA C 54.66 0.12 . 15 41 41 LEU CB C 46.30 0.14 . 16 41 41 LEU CG C 28.32 0.16 . 17 41 41 LEU CD1 C 25.72 0.22 2 18 41 41 LEU CD2 C 23.78 0.09 2 19 41 41 LEU N N 127.86 0.19 . 20 42 42 LEU H H 8.64 0.05 . 21 42 42 LEU C C 175.12 0.09 . 22 42 42 LEU CA C 52.71 0.18 . 23 42 42 LEU CB C 41.46 0.01 . 24 42 42 LEU CG C 26.91 0.08 . 25 42 42 LEU CD1 C 26.18 0.06 2 26 42 42 LEU N N 126.73 0.41 . 27 43 43 SER H H 9.06 0.05 . 28 43 43 SER C C 172.81 0.11 . 29 43 43 SER CA C 58.99 0.17 . 30 43 43 SER CB C 64.20 0.24 . 31 43 43 SER N N 123.53 0.26 . 32 44 44 ALA H H 8.49 0.05 . 33 44 44 ALA C C 177.72 0.07 . 34 44 44 ALA CA C 54.00 0.25 . 35 44 44 ALA CB C 18.73 0.25 . 36 44 44 ALA N N 119.25 0.20 . 37 45 45 ASP H H 8.08 0.05 . 38 45 45 ASP C C 175.80 0.11 . 39 45 45 ASP CA C 53.98 0.19 . 40 45 45 ASP CB C 41.68 0.08 . 41 45 45 ASP N N 114.45 0.18 . 42 46 46 LEU H H 7.86 0.05 . 43 46 46 LEU C C 176.29 0.13 . 44 46 46 LEU CA C 54.62 0.30 . 45 46 46 LEU CB C 45.96 0.06 . 46 46 46 LEU CG C 27.34 0.10 . 47 46 46 LEU N N 122.20 0.13 . 48 47 47 THR H H 9.00 0.05 . 49 47 47 THR C C 174.14 0.08 . 50 47 47 THR CA C 61.65 0.17 . 51 47 47 THR CB C 71.21 0.16 . 52 47 47 THR CG2 C 21.28 0.11 . 53 47 47 THR N N 119.85 0.26 . 54 48 48 ILE H H 9.33 0.05 . 55 48 48 ILE C C 174.81 0.11 . 56 48 48 ILE CA C 59.15 0.16 . 57 48 48 ILE CB C 40.11 0.15 . 58 48 48 ILE CG1 C 29.15 0.14 . 59 48 48 ILE CG2 C 17.32 0.07 . 60 48 48 ILE CD1 C 14.53 0.16 . 61 48 48 ILE N N 128.09 0.09 . 62 49 49 GLU H H 8.83 0.05 . 63 49 49 GLU C C 175.16 0.14 . 64 49 49 GLU CA C 54.50 0.14 . 65 49 49 GLU CB C 30.36 0.21 . 66 49 49 GLU CG C 36.75 0.09 . 67 49 49 GLU CD C 183.90 0.09 . 68 49 49 GLU N N 129.08 0.30 . 69 50 50 GLY H H 8.32 0.05 . 70 50 50 GLY C C 170.51 0.18 . 71 50 50 GLY CA C 45.06 0.13 . 72 50 50 GLY N N 114.25 0.17 . 73 51 51 GLY H H 8.00 0.05 . 74 51 51 GLY C C 174.23 0.13 . 75 51 51 GLY CA C 44.88 0.13 . 76 51 51 GLY N N 102.74 0.46 . 77 52 52 VAL H H 8.55 0.05 . 78 52 52 VAL C C 175.29 0.10 . 79 52 52 VAL CA C 61.17 0.13 . 80 52 52 VAL CB C 34.95 0.10 . 81 52 52 VAL CG1 C 21.19 0.10 2 82 52 52 VAL CG2 C 22.18 0.10 2 83 52 52 VAL N N 122.77 0.21 . 84 53 53 THR H H 9.15 0.05 . 85 53 53 THR C C 173.79 0.17 . 86 53 53 THR CA C 60.58 0.15 . 87 53 53 THR CB C 72.31 0.18 . 88 53 53 THR CG2 C 22.03 0.08 . 89 53 53 THR N N 121.86 0.34 . 90 54 54 GLY H H 9.08 0.05 . 91 54 54 GLY C C 172.53 0.13 . 92 54 54 GLY CA C 45.87 0.11 . 93 54 54 GLY N N 112.96 0.28 . 94 55 55 GLU H H 8.79 0.05 . 95 55 55 GLU C C 177.35 0.14 . 96 55 55 GLU CA C 56.10 0.13 . 97 55 55 GLU CB C 31.14 0.12 . 98 55 55 GLU CG C 36.65 0.25 . 99 55 55 GLU CD C 184.12 0.02 . 100 55 55 GLU N N 118.20 0.35 . 101 56 56 GLY H H 8.58 0.05 . 102 56 56 GLY C C 173.40 0.10 . 103 56 56 GLY CA C 44.69 0.15 . 104 56 56 GLY N N 109.74 0.40 . 105 57 57 GLU H H 8.81 0.05 . 106 57 57 GLU C C 175.97 0.07 . 107 57 57 GLU CA C 55.10 0.13 . 108 57 57 GLU CB C 31.77 0.19 . 109 57 57 GLU CG C 36.75 0.04 . 110 57 57 GLU CD C 182.77 0.04 . 111 57 57 GLU N N 122.18 0.14 . 112 58 58 LEU H H 8.72 0.05 . 113 58 58 LEU C C 173.10 0.01 . 114 58 58 LEU CA C 53.68 0.18 . 115 58 58 LEU CB C 46.44 0.11 . 116 58 58 LEU CG C 28.14 0.08 . 117 58 58 LEU CD1 C 23.58 0.14 2 118 58 58 LEU N N 126.04 0.25 . 119 59 59 GLN H H 8.40 0.05 . 120 59 59 GLN C C 174.54 0.14 . 121 59 59 GLN CA C 53.84 0.15 . 122 59 59 GLN CB C 29.79 0.19 . 123 59 59 GLN CG C 32.65 0.15 . 124 59 59 GLN CD C 178.73 0.03 . 125 59 59 GLN N N 127.94 0.30 . 126 59 59 GLN NE2 N 114.79 0.10 . 127 60 60 ILE H H 9.10 0.05 . 128 60 60 ILE C C 174.34 0.07 . 129 60 60 ILE CA C 61.33 0.23 . 130 60 60 ILE CB C 40.75 0.18 . 131 60 60 ILE CG1 C 26.98 0.07 . 132 60 60 ILE CG2 C 17.97 0.07 . 133 60 60 ILE CD1 C 16.21 0.06 . 134 60 60 ILE N N 124.61 0.20 . 135 61 61 ASP H H 9.07 0.05 . 136 61 61 ASP C C 176.21 0.07 . 137 61 61 ASP CA C 53.90 0.19 . 138 61 61 ASP CB C 42.48 0.13 . 139 61 61 ASP CG C 178.60 0.11 . 140 61 61 ASP N N 127.35 0.16 . 141 62 62 GLY H H 6.59 0.05 . 142 62 62 GLY C C 170.87 0.13 . 143 62 62 GLY CA C 45.49 0.13 . 144 62 62 GLY N N 110.34 0.18 . 145 63 63 VAL H H 8.07 0.05 . 146 63 63 VAL C C 176.03 0.06 . 147 63 63 VAL CA C 61.01 0.12 . 148 63 63 VAL CB C 34.85 0.30 . 149 63 63 VAL N N 122.57 0.30 . 150 64 64 VAL H H 9.01 0.05 . 151 64 64 VAL C C 174.41 0.08 . 152 64 64 VAL CA C 61.22 0.09 . 153 64 64 VAL CB C 35.69 0.10 . 154 64 64 VAL CG1 C 23.12 0.03 2 155 64 64 VAL CG2 C 20.45 0.07 2 156 64 64 VAL N N 125.47 0.19 . 157 65 65 LYS H H 9.15 0.05 . 158 65 65 LYS C C 175.12 0.10 . 159 65 65 LYS CA C 54.31 0.14 . 160 65 65 LYS CB C 32.44 0.19 . 161 65 65 LYS CG C 25.06 0.11 . 162 65 65 LYS CD C 29.92 0.13 . 163 65 65 LYS CE C 42.17 0.07 . 164 65 65 LYS N N 129.12 0.37 . 165 66 66 GLY H H 8.30 0.05 . 166 66 66 GLY C C 170.21 0.12 . 167 66 66 GLY CA C 44.48 0.14 . 168 66 66 GLY N N 115.02 0.36 . 169 67 67 ASP H H 7.69 0.05 . 170 67 67 ASP C C 176.92 0.11 . 171 67 67 ASP CA C 53.33 0.17 . 172 67 67 ASP CB C 41.95 0.19 . 173 67 67 ASP CG C 180.55 0.14 . 174 67 67 ASP N N 115.42 0.33 . 175 68 68 VAL H H 8.93 0.05 . 176 68 68 VAL C C 174.45 0.17 . 177 68 68 VAL CA C 60.97 0.14 . 178 68 68 VAL CB C 35.24 0.18 . 179 68 68 VAL CG1 C 23.19 0.06 2 180 68 68 VAL CG2 C 21.64 0.15 2 181 68 68 VAL N N 122.44 0.36 . 182 69 69 ARG H H 9.11 0.05 . 183 69 69 ARG C C 175.15 0.06 . 184 69 69 ARG CA C 54.82 0.14 . 185 69 69 ARG CB C 32.00 0.13 . 186 69 69 ARG CG C 28.23 0.08 . 187 69 69 ARG CD C 43.48 0.16 . 188 69 69 ARG CZ C 158.99 0.02 . 189 69 69 ARG N N 130.61 0.18 . 190 70 70 VAL H H 8.29 0.05 . 191 70 70 VAL C C 175.44 0.08 . 192 70 70 VAL CA C 58.40 0.19 . 193 70 70 VAL CB C 35.37 0.12 . 194 70 70 VAL CG1 C 22.31 0.15 2 195 70 70 VAL CG2 C 19.67 0.06 2 196 70 70 VAL N N 114.53 0.26 . 197 71 71 GLY H H 8.11 0.05 . 198 71 71 GLY C C 174.71 0.05 . 199 71 71 GLY CA C 47.90 0.16 . 200 71 71 GLY N N 108.15 0.17 . 201 72 72 ARG H H 7.69 0.05 . 202 72 72 ARG C C 173.62 0.09 . 203 72 72 ARG CA C 55.32 0.13 . 204 72 72 ARG CB C 33.78 0.12 . 205 72 72 ARG CG C 27.84 0.07 . 206 72 72 ARG CD C 43.38 0.08 . 207 72 72 ARG CZ C 159.43 0.10 . 208 72 72 ARG N N 120.66 0.14 . 209 73 73 LEU H H 8.57 0.05 . 210 73 73 LEU C C 175.23 0.05 . 211 73 73 LEU CA C 52.55 0.12 . 212 73 73 LEU CB C 46.53 0.10 . 213 73 73 LEU CG C 27.77 0.08 . 214 73 73 LEU CD1 C 23.47 0.07 2 215 73 73 LEU N N 125.71 0.25 . 216 74 74 THR H H 8.86 0.05 . 217 74 74 THR C C 173.67 0.15 . 218 74 74 THR CA C 61.48 0.10 . 219 74 74 THR CB C 70.71 0.33 . 220 74 74 THR CG2 C 20.93 0.11 . 221 74 74 THR N N 123.15 0.24 . 222 75 75 VAL H H 8.91 0.05 . 223 75 75 VAL C C 176.80 0.01 . 224 75 75 VAL CA C 61.13 0.10 . 225 75 75 VAL CB C 32.84 0.20 . 226 75 75 VAL CG1 C 20.50 0.06 2 227 75 75 VAL N N 127.89 0.14 . 228 76 76 GLY H H 8.98 0.05 . 229 76 76 GLY C C 174.06 0.05 . 230 76 76 GLY CA C 45.23 0.05 . 231 76 76 GLY N N 116.59 0.17 . 232 77 77 GLU H H 9.26 0.05 . 233 77 77 GLU C C 178.62 0.16 . 234 77 77 GLU CA C 60.50 0.14 . 235 77 77 GLU CB C 30.12 0.09 . 236 77 77 GLU CG C 37.70 0.06 . 237 77 77 GLU CD C 182.82 0.06 . 238 77 77 GLU N N 121.14 0.19 . 239 78 78 THR H H 8.01 0.05 . 240 78 78 THR C C 174.99 0.18 . 241 78 78 THR CA C 62.04 0.14 . 242 78 78 THR CB C 69.88 0.36 . 243 78 78 THR CG2 C 20.79 0.11 . 244 78 78 THR N N 105.33 0.22 . 245 79 79 GLY H H 8.24 0.05 . 246 79 79 GLY C C 174.27 0.09 . 247 79 79 GLY CA C 45.25 0.15 . 248 79 79 GLY N N 111.42 0.19 . 249 80 80 HIS H H 8.86 0.05 . 250 80 80 HIS C C 173.80 0.16 . 251 80 80 HIS CA C 54.86 0.21 . 252 80 80 HIS CB C 35.07 0.02 . 253 80 80 HIS CG C 136.23 0.15 . 254 80 80 HIS N N 123.97 0.19 . 255 81 81 VAL H H 8.90 0.05 . 256 81 81 VAL C C 174.58 0.13 . 257 81 81 VAL CA C 60.66 0.17 . 258 81 81 VAL CB C 34.86 0.10 . 259 81 81 VAL N N 125.72 0.19 . 260 82 82 GLU H H 9.27 0.05 . 261 82 82 GLU C C 175.20 0.05 . 262 82 82 GLU CA C 53.90 0.13 . 263 82 82 GLU CB C 30.87 0.16 . 264 82 82 GLU CG C 36.09 0.08 . 265 82 82 GLU CD C 183.40 0.04 . 266 82 82 GLU N N 129.50 0.38 . 267 83 83 GLY H H 8.45 0.05 . 268 83 83 GLY C C 171.31 0.24 . 269 83 83 GLY CA C 44.95 0.13 . 270 83 83 GLY N N 114.07 0.09 . 271 84 84 SER H H 8.32 0.05 . 272 84 84 SER C C 173.14 0.03 . 273 84 84 SER CA C 57.72 0.16 . 274 84 84 SER CB C 64.95 0.33 . 275 84 84 SER N N 113.81 0.44 . 276 85 85 VAL H H 8.73 0.05 . 277 85 85 VAL C C 174.96 0.11 . 278 85 85 VAL CA C 60.42 0.13 . 279 85 85 VAL CB C 34.90 0.06 . 280 85 85 VAL CG1 C 23.09 0.03 2 281 85 85 VAL CG2 C 21.70 0.04 2 282 85 85 VAL N N 121.06 0.22 . 283 86 86 TYR H H 9.58 0.05 . 284 86 86 TYR C C 174.42 0.02 . 285 86 86 TYR CA C 56.46 0.18 . 286 86 86 TYR CB C 40.85 0.14 . 287 86 86 TYR CG C 131.07 0.10 . 288 86 86 TYR CD1 C 133.70 0.10 3 289 86 86 TYR CE1 C 117.94 0.10 3 290 86 86 TYR CZ C 157.11 0.10 . 291 86 86 TYR N N 129.09 0.24 . 292 87 87 ALA H H 8.08 0.05 . 293 87 87 ALA C C 177.32 0.06 . 294 87 87 ALA CA C 51.26 0.06 . 295 87 87 ALA CB C 22.45 0.14 . 296 87 87 ALA N N 122.67 0.40 . 297 88 88 GLU H H 8.64 0.05 . 298 88 88 GLU C C 177.31 0.11 . 299 88 88 GLU CA C 59.19 0.14 . 300 88 88 GLU CB C 29.65 0.06 . 301 88 88 GLU CG C 36.67 0.09 . 302 88 88 GLU CD C 183.81 0.05 . 303 88 88 GLU N N 120.18 0.27 . 304 89 89 ALA H H 7.34 0.05 . 305 89 89 ALA C C 175.89 0.04 . 306 89 89 ALA CA C 51.51 0.16 . 307 89 89 ALA CB C 22.27 0.10 . 308 89 89 ALA N N 118.77 0.11 . 309 90 90 VAL H H 8.49 0.05 . 310 90 90 VAL C C 174.71 0.10 . 311 90 90 VAL CA C 60.52 0.11 . 312 90 90 VAL CB C 35.99 0.11 . 313 90 90 VAL CG1 C 21.77 0.08 2 314 90 90 VAL CG2 C 23.07 0.12 2 315 90 90 VAL N N 119.72 0.32 . 316 91 91 GLU H H 9.07 0.05 . 317 91 91 GLU C C 175.47 0.07 . 318 91 91 GLU CA C 54.79 0.13 . 319 91 91 GLU CB C 32.68 0.12 . 320 91 91 GLU CG C 36.71 0.10 . 321 91 91 GLU CD C 183.30 0.10 . 322 91 91 GLU N N 128.20 0.20 . 323 92 92 VAL H H 9.45 0.05 . 324 92 92 VAL C C 174.49 0.08 . 325 92 92 VAL CA C 62.66 0.16 . 326 92 92 VAL CB C 33.09 0.15 . 327 92 92 VAL CG1 C 23.42 0.04 2 328 92 92 VAL CG2 C 21.91 0.12 2 329 92 92 VAL N N 122.08 0.25 . 330 93 93 ARG H H 9.20 0.05 . 331 93 93 ARG C C 176.28 0.10 . 332 93 93 ARG CA C 56.29 0.11 . 333 93 93 ARG CB C 30.89 0.09 . 334 93 93 ARG CG C 29.85 0.10 . 335 93 93 ARG CD C 42.79 0.06 . 336 93 93 ARG CZ C 158.79 0.12 . 337 93 93 ARG N N 123.90 0.33 . 338 94 94 GLY H H 6.25 0.05 . 339 94 94 GLY C C 170.71 0.07 . 340 94 94 GLY CA C 45.79 0.15 . 341 94 94 GLY N N 111.10 0.27 . 342 95 95 ARG H H 8.14 0.15 . 343 95 95 ARG C C 175.57 0.15 . 344 95 95 ARG CA C 54.67 0.10 . 345 95 95 ARG CB C 33.92 0.09 . 346 95 95 ARG CG C 28.06 0.07 . 347 95 95 ARG CD C 43.25 0.20 . 348 95 95 ARG N N 126.19 0.33 . 349 96 96 VAL H H 9.43 0.05 . 350 96 96 VAL C C 174.07 0.10 . 351 96 96 VAL CA C 61.16 0.17 . 352 96 96 VAL CB C 35.86 0.05 . 353 96 96 VAL CG1 C 21.80 0.10 2 354 96 96 VAL CG2 C 20.23 0.04 2 355 96 96 VAL N N 124.80 0.32 . 356 97 97 VAL H H 9.26 0.05 . 357 97 97 VAL C C 176.43 0.20 . 358 97 97 VAL CA C 61.08 0.16 . 359 97 97 VAL CB C 33.63 0.16 . 360 97 97 VAL CG1 C 21.15 0.06 2 361 97 97 VAL CG2 C 20.62 0.05 2 362 97 97 VAL N N 128.01 0.32 . 363 98 98 GLY H H 8.60 0.05 . 364 98 98 GLY C C 171.77 0.14 . 365 98 98 GLY CA C 45.89 0.15 . 366 98 98 GLY N N 116.34 0.24 . 367 99 99 ALA H H 8.11 0.05 . 368 99 99 ALA C C 176.06 0.06 . 369 99 99 ALA CA C 51.69 0.18 . 370 99 99 ALA CB C 21.70 0.18 . 371 99 99 ALA N N 124.11 0.20 . 372 100 100 ILE H H 8.91 0.05 . 373 100 100 ILE C C 174.77 0.11 . 374 100 100 ILE CA C 60.62 0.15 . 375 100 100 ILE CB C 42.32 0.12 . 376 100 100 ILE CG1 C 27.39 0.10 . 377 100 100 ILE CG2 C 18.41 0.05 . 378 100 100 ILE CD1 C 14.35 0.05 . 379 100 100 ILE N N 119.34 0.33 . 380 101 101 THR H H 8.95 0.05 . 381 101 101 THR C C 173.98 0.07 . 382 101 101 THR CA C 61.62 0.15 . 383 101 101 THR CB C 69.70 0.29 . 384 101 101 THR CG2 C 21.54 0.12 . 385 101 101 THR N N 127.01 0.23 . 386 102 102 SER H H 8.80 0.05 . 387 102 102 SER C C 174.00 0.02 . 388 102 102 SER CA C 56.19 0.08 . 389 102 102 SER CB C 64.71 0.16 . 390 102 102 SER N N 119.87 0.32 . 391 103 103 LYS H H 7.56 0.05 . 392 103 103 LYS C C 177.20 0.11 . 393 103 103 LYS CA C 61.30 0.12 . 394 103 103 LYS CB C 32.51 0.17 . 395 103 103 LYS CG C 26.04 0.08 . 396 103 103 LYS CD C 29.58 0.14 . 397 103 103 LYS CE C 42.02 0.03 . 398 103 103 LYS N N 124.65 0.16 . 399 104 104 GLN H H 7.65 0.05 . 400 104 104 GLN C C 174.65 0.09 . 401 104 104 GLN CA C 54.86 0.10 . 402 104 104 GLN CB C 31.88 0.10 . 403 104 104 GLN CG C 33.95 0.05 . 404 104 104 GLN CD C 180.37 0.04 . 405 104 104 GLN N N 115.37 0.31 . 406 105 105 VAL H H 8.67 0.05 . 407 105 105 VAL C C 174.53 0.10 . 408 105 105 VAL CA C 60.92 0.10 . 409 105 105 VAL CB C 35.00 0.15 . 410 105 105 VAL N N 125.51 0.10 . 411 106 106 ARG H H 8.56 0.05 . 412 106 106 ARG CA C 55.05 0.06 . 413 106 106 ARG CB C 33.74 0.10 . 414 106 106 ARG CG C 29.81 0.10 . 415 107 107 LEU H H 8.73 0.05 . 416 107 107 LEU C C 176.19 0.07 . 417 107 107 LEU CA C 53.57 0.06 . 418 107 107 LEU CB C 41.13 0.11 . 419 107 107 LEU CG C 27.17 0.15 . 420 107 107 LEU CD1 C 23.93 0.07 2 421 107 107 LEU N N 125.82 0.14 . 422 108 108 TYR H H 8.28 0.05 . 423 108 108 TYR C C 178.88 0.15 . 424 108 108 TYR CA C 59.53 0.15 . 425 108 108 TYR CB C 39.78 0.16 . 426 108 108 TYR CG C 130.49 0.15 . 427 108 108 TYR CD2 C 133.31 0.15 3 428 108 108 TYR CE2 C 117.71 0.15 3 429 108 108 TYR CZ C 157.95 0.15 . 430 108 108 TYR N N 120.87 0.26 . 431 109 109 GLY H H 10.08 0.05 . 432 109 109 GLY C C 172.33 0.09 . 433 109 109 GLY CA C 47.28 0.07 . 434 109 109 GLY N N 112.38 0.29 . 435 110 110 THR H H 6.91 0.05 . 436 110 110 THR C C 175.37 0.07 . 437 110 110 THR CA C 61.22 0.19 . 438 110 110 THR CB C 70.16 0.39 . 439 110 110 THR CG2 C 21.31 0.07 . 440 110 110 THR N N 103.28 0.13 . 441 111 111 SER H H 7.96 0.05 . 442 111 111 SER C C 174.74 0.08 . 443 111 111 SER CA C 59.07 0.09 . 444 111 111 SER CB C 67.87 0.23 . 445 111 111 SER N N 118.04 0.35 . 446 112 112 TYR H H 8.72 0.05 . 447 112 112 TYR C C 174.09 0.75 . 448 112 112 TYR CA C 57.41 0.12 . 449 112 112 TYR CB C 41.69 0.12 . 450 112 112 TYR CG C 129.41 0.15 . 451 112 112 TYR CD1 C 132.81 0.15 3 452 112 112 TYR CE1 C 117.85 0.15 3 453 112 112 TYR CZ C 157.07 0.15 . 454 112 112 TYR N N 124.22 0.36 . 455 113 113 VAL H H 9.64 0.05 . 456 113 113 VAL C C 173.87 0.05 . 457 113 113 VAL CA C 61.04 0.13 . 458 113 113 VAL CB C 34.93 0.07 . 459 113 113 VAL CG1 C 22.73 0.08 2 460 113 113 VAL CG2 C 20.38 0.13 2 461 113 113 VAL N N 129.09 0.32 . 462 114 114 ASP H H 8.63 0.05 . 463 114 114 ASP C C 176.25 0.11 . 464 114 114 ASP CA C 51.47 0.08 . 465 114 114 ASP CB C 43.22 0.10 . 466 114 114 ASP CG C 179.98 0.11 . 467 114 114 ASP N N 127.46 0.23 . 468 115 115 GLY H H 8.88 0.05 . 469 115 115 GLY C C 171.14 0.13 . 470 115 115 GLY CA C 45.15 0.16 . 471 115 115 GLY N N 113.04 0.32 . 472 116 116 ASP H H 7.39 0.05 . 473 116 116 ASP C C 176.85 0.05 . 474 116 116 ASP CA C 53.36 0.19 . 475 116 116 ASP CB C 42.37 0.27 . 476 116 116 ASP CG C 179.80 0.03 . 477 116 116 ASP N N 117.45 0.43 . 478 117 117 ILE H H 9.20 0.05 . 479 117 117 ILE C C 176.78 0.05 . 480 117 117 ILE CA C 60.72 0.14 . 481 117 117 ILE CB C 38.63 0.20 . 482 117 117 ILE CG1 C 26.55 0.16 . 483 117 117 ILE CG2 C 18.70 0.09 . 484 117 117 ILE CD1 C 13.15 0.11 . 485 117 117 ILE N N 121.44 0.18 . 486 118 118 THR H H 9.56 0.05 . 487 118 118 THR C C 173.63 0.14 . 488 118 118 THR CA C 62.11 0.24 . 489 118 118 THR CB C 67.86 0.39 . 490 118 118 THR CG2 C 20.07 0.10 . 491 118 118 THR N N 131.55 0.16 . 492 119 119 HIS H H 8.29 0.05 . 493 119 119 HIS C C 174.78 0.12 . 494 119 119 HIS CA C 55.85 0.18 . 495 119 119 HIS CB C 32.55 0.06 . 496 119 119 HIS CG C 126.06 0.15 . 497 119 119 HIS CD2 C 128.64 0.15 . 498 119 119 HIS CE1 C 141.65 0.15 . 499 119 119 HIS N N 121.30 0.13 . 500 120 120 GLU H H 7.71 0.05 . 501 120 120 GLU C C 177.12 0.04 . 502 120 120 GLU CA C 58.78 0.17 . 503 120 120 GLU CB C 30.30 0.09 . 504 120 120 GLU CG C 36.90 0.09 . 505 120 120 GLU CD C 182.92 0.05 . 506 120 120 GLU N N 118.13 0.40 . 507 121 121 GLN H H 8.95 0.05 . 508 121 121 GLN C C 172.76 0.10 . 509 121 121 GLN CA C 55.88 0.13 . 510 121 121 GLN CB C 32.58 0.11 . 511 121 121 GLN CG C 34.14 0.06 . 512 121 121 GLN CD C 179.86 0.05 . 513 121 121 GLN N N 117.67 0.45 . 514 121 121 GLN NE2 N 116.86 0.15 . 515 122 122 LEU H H 8.66 0.05 . 516 122 122 LEU C C 173.30 0.27 . 517 122 122 LEU CA C 53.82 0.16 . 518 122 122 LEU CB C 45.45 0.12 . 519 122 122 LEU CG C 27.09 0.08 . 520 122 122 LEU CD1 C 23.76 0.11 2 521 122 122 LEU CD2 C 25.93 0.09 2 522 122 122 LEU N N 126.25 0.16 . 523 123 123 ALA H H 8.09 0.05 . 524 123 123 ALA C C 175.94 0.07 . 525 123 123 ALA CA C 49.57 0.13 . 526 123 123 ALA CB C 22.35 0.12 . 527 123 123 ALA N N 126.67 0.33 . 528 124 124 MET H H 8.81 0.05 . 529 124 124 MET C C 174.96 0.06 . 530 124 124 MET CA C 54.77 0.10 . 531 124 124 MET CB C 37.62 0.20 . 532 124 124 MET CG C 31.10 0.07 . 533 124 124 MET CE C 17.75 0.15 . 534 124 124 MET N N 119.80 0.17 . 535 125 125 GLU H H 8.76 0.05 . 536 125 125 GLU C C 175.41 0.10 . 537 125 125 GLU CA C 54.67 0.12 . 538 125 125 GLU CB C 31.51 0.20 . 539 125 125 GLU CG C 36.70 0.10 . 540 125 125 GLU CD C 182.78 0.04 . 541 125 125 GLU N N 125.50 0.25 . 542 126 126 THR C C 174.30 0.12 . 543 126 126 THR CA C 65.87 0.24 . 544 126 126 THR CB C 69.05 0.15 . 545 126 126 THR CG2 C 22.23 0.14 . 546 126 126 THR N N 118.44 0.44 . 547 127 127 GLY C C 175.32 0.12 . 548 127 127 GLY CA C 45.00 0.11 . 549 127 127 GLY N N 116.97 0.24 . 550 128 128 ALA H H 7.93 0.05 . 551 128 128 ALA C C 177.67 0.05 . 552 128 128 ALA CA C 53.64 0.11 . 553 128 128 ALA CB C 19.75 0.17 . 554 128 128 ALA N N 124.19 0.24 . 555 129 129 PHE H H 8.55 0.05 . 556 129 129 PHE C C 173.40 0.12 . 557 129 129 PHE CA C 56.89 0.26 . 558 129 129 PHE CB C 40.52 0.17 . 559 129 129 PHE CG C 138.16 0.15 . 560 129 129 PHE CD1 C 131.99 0.15 3 561 129 129 PHE CE1 C 131.10 0.15 3 562 129 129 PHE N N 127.30 0.23 . 563 130 130 PHE H H 8.86 0.05 . 564 130 130 PHE C C 173.55 0.12 . 565 130 130 PHE CA C 53.37 0.10 . 566 130 130 PHE CB C 40.46 0.12 . 567 130 130 PHE CG C 138.18 0.15 . 568 130 130 PHE CE1 C 131.25 0.15 3 569 130 130 PHE N N 131.22 0.26 . 570 131 131 GLN H H 8.84 0.05 . 571 131 131 GLN C C 173.35 0.12 . 572 131 131 GLN CA C 53.42 0.21 . 573 131 131 GLN CB C 33.00 0.15 . 574 131 131 GLN CG C 34.57 0.09 . 575 131 131 GLN CD C 180.90 0.09 . 576 131 131 GLN N N 130.23 0.22 . 577 131 131 GLN NE2 N 110.78 0.15 . 578 132 132 GLY C C 172.75 0.22 . 579 132 132 GLY CA C 44.47 0.11 . 580 132 132 GLY N N 112.46 0.26 . 581 133 133 ARG H H 8.47 0.05 . 582 133 133 ARG C C 173.91 0.11 . 583 133 133 ARG CA C 55.87 0.16 . 584 133 133 ARG CB C 32.19 0.07 . 585 133 133 ARG CG C 27.50 0.07 . 586 133 133 ARG CD C 43.69 0.09 . 587 133 133 ARG CZ C 159.58 0.15 . 588 133 133 ARG N N 119.95 0.44 . 589 134 134 SER H H 8.68 0.05 . 590 134 134 SER C C 174.26 0.06 . 591 134 134 SER CA C 57.14 0.10 . 592 134 134 SER CB C 63.45 0.16 . 593 134 134 SER N N 119.12 0.14 . 594 135 135 LEU H H 8.56 0.05 . 595 135 135 LEU C C 174.99 0.11 . 596 135 135 LEU CA C 53.22 0.21 . 597 135 135 LEU CB C 45.18 0.08 . 598 135 135 LEU CG C 26.86 0.09 . 599 135 135 LEU CD1 C 25.87 0.07 2 600 135 135 LEU CD2 C 24.37 0.07 2 601 135 135 LEU N N 127.74 0.36 . 602 136 136 LYS H H 8.18 0.05 . 603 136 136 LYS C C 178.03 0.27 . 604 136 136 LYS CA C 52.06 0.15 . 605 136 136 LYS CB C 32.01 0.13 . 606 136 136 LYS CG C 23.44 0.08 . 607 136 136 LYS CD C 26.76 0.19 . 608 136 136 LYS CE C 41.50 0.14 . 609 136 136 LYS N N 118.19 0.30 . 610 137 137 PHE H H 7.80 0.05 . 611 137 137 PHE C C 176.37 0.10 . 612 137 137 PHE CA C 58.94 0.25 . 613 137 137 PHE CB C 39.73 0.23 . 614 137 137 PHE CG C 139.72 0.15 . 615 137 137 PHE N N 121.57 0.26 . 616 138 138 GLN H H 8.56 0.10 . 617 138 138 GLN N N 123.07 0.30 . stop_ save_