data_30023 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of SdrG from Sphingomonas melonis Fr1 ; _BMRB_accession_number 30023 _BMRB_flat_file_name bmr30023.str _Entry_type original _Submission_date 2016-02-25 _Accession_date 2016-02-25 _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 Campagne S. . . 2 Vorholt J. A. . 3 Allain F.H.-T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 672 "13C chemical shifts" 502 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-11-21 update BMRB 'update entry citation' 2016-07-13 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 30025 'BeF3-activated conformation of SdrG from Pseudomonas melonis Fr1' stop_ _Original_release_date 2016-07-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Role of the PFXFATG[G/Y] Motif in the Activation of SdrG, a Response Regulator Involved in the Alphaproteobacterial General Stress Response ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27396826 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Campagne Sebastien . . 2 Dintner Sebastian . . 3 Gottschlich Lisa . . 4 Thibault Maxence . . 5 Bortfeld-Miller Miriam . . 6 Kaczmarczyk Andreas . . 7 Francez-Charlot Anne . . 8 Allain Frederic H.-T. . 9 Vorholt Julia A. . stop_ _Journal_abbreviation Structure _Journal_volume 24 _Journal_issue 8 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1237 _Page_last 1247 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Sensory transduction regulatory protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Sensory transduction regulatory protein' _Molecular_mass 13892.781 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; MSALTQILIVEDEPLIAMML EDFLEVLDKTPVGTVDTVAG ALARVEDGGIDAAILDVNLR GGEKSTPVAEALAARDIPFV FATGGSDDSVDSRFRDRPVL QKPFTMDGVAKALAALLVPR GSVEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 SER 3 3 ALA 4 4 LEU 5 5 THR 6 6 GLN 7 7 ILE 8 8 LEU 9 9 ILE 10 10 VAL 11 11 GLU 12 12 ASP 13 13 GLU 14 14 PRO 15 15 LEU 16 16 ILE 17 17 ALA 18 18 MET 19 19 MET 20 20 LEU 21 21 GLU 22 22 ASP 23 23 PHE 24 24 LEU 25 25 GLU 26 26 VAL 27 27 LEU 28 28 ASP 29 29 LYS 30 30 THR 31 31 PRO 32 32 VAL 33 33 GLY 34 34 THR 35 35 VAL 36 36 ASP 37 37 THR 38 38 VAL 39 39 ALA 40 40 GLY 41 41 ALA 42 42 LEU 43 43 ALA 44 44 ARG 45 45 VAL 46 46 GLU 47 47 ASP 48 48 GLY 49 49 GLY 50 50 ILE 51 51 ASP 52 52 ALA 53 53 ALA 54 54 ILE 55 55 LEU 56 56 ASP 57 57 VAL 58 58 ASN 59 59 LEU 60 60 ARG 61 61 GLY 62 62 GLY 63 63 GLU 64 64 LYS 65 65 SER 66 66 THR 67 67 PRO 68 68 VAL 69 69 ALA 70 70 GLU 71 71 ALA 72 72 LEU 73 73 ALA 74 74 ALA 75 75 ARG 76 76 ASP 77 77 ILE 78 78 PRO 79 79 PHE 80 80 VAL 81 81 PHE 82 82 ALA 83 83 THR 84 84 GLY 85 85 GLY 86 86 SER 87 87 ASP 88 88 ASP 89 89 SER 90 90 VAL 91 91 ASP 92 92 SER 93 93 ARG 94 94 PHE 95 95 ARG 96 96 ASP 97 97 ARG 98 98 PRO 99 99 VAL 100 100 LEU 101 101 GLN 102 102 LYS 103 103 PRO 104 104 PHE 105 105 THR 106 106 MET 107 107 ASP 108 108 GLY 109 109 VAL 110 110 ALA 111 111 LYS 112 112 ALA 113 113 LEU 114 114 ALA 115 115 ALA 116 116 LEU 117 117 LEU 118 118 VAL 119 . PRO 120 . ARG 121 . GLY 122 . SER 123 . VAL 124 . GLU 125 . HIS 126 . HIS 127 . HIS 128 . HIS 129 . HIS 130 . 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 _Gene_mnemonic $entity_1 a-proteobacteria 1090317 Bacteria . Sphingomonas 'Sphingomonas melonis' SR41_04275 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_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-99% 13C; U-99% 15N] SdrG, 10 mM NaPO4, 50 mM NaCl, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling NaCl 50 mM 'natural abundance' NaPO4 10 mM 'natural abundance' $entity_1 1 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version 12 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version 3.96 loop_ _Vendor _Address _Electronic_address 'P. Gunther' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 500 _Details 'cryo probbed' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 900 _Details 'cryo probbed' save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_aromatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_1D_H_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1D H' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '1D H' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 3 3 ALA HA H 4.251 0.020 1 2 3 3 ALA HB H 1.280 0.020 1 3 3 3 ALA CA C 52.251 0.3 1 4 3 3 ALA CB C 19.351 0.3 1 5 4 4 LEU H H 8.494 0.020 1 6 4 4 LEU HA H 4.041 0.020 1 7 4 4 LEU HB2 H 1.598 0.020 2 8 4 4 LEU HB3 H 1.236 0.020 2 9 4 4 LEU HG H 1.456 0.020 1 10 4 4 LEU HD1 H 0.714 0.020 1 11 4 4 LEU HD2 H 0.711 0.020 1 12 4 4 LEU C C 175.322 0.3 1 13 4 4 LEU CA C 54.396 0.3 1 14 4 4 LEU CB C 40.885 0.3 1 15 4 4 LEU CG C 26.880 0.3 1 16 4 4 LEU CD1 C 23.951 0.3 1 17 4 4 LEU CD2 C 26.375 0.3 1 18 4 4 LEU N N 120.009 0.3 1 19 5 5 THR H H 8.442 0.020 1 20 5 5 THR HA H 4.372 0.020 1 21 5 5 THR HB H 4.119 0.020 1 22 5 5 THR HG2 H 1.151 0.020 1 23 5 5 THR C C 173.798 0.3 1 24 5 5 THR CA C 64.423 0.3 1 25 5 5 THR CB C 70.689 0.3 1 26 5 5 THR CG2 C 22.151 0.3 1 27 5 5 THR N N 115.693 0.3 1 28 6 6 GLN H H 9.310 0.020 1 29 6 6 GLN HA H 4.721 0.020 1 30 6 6 GLN HB2 H 2.050 0.020 2 31 6 6 GLN HB3 H 1.925 0.020 2 32 6 6 GLN HG2 H 2.333 0.020 2 33 6 6 GLN HG3 H 2.076 0.020 2 34 6 6 GLN HE21 H 7.346 0.020 1 35 6 6 GLN HE22 H 6.631 0.020 1 36 6 6 GLN C C 175.393 0.3 1 37 6 6 GLN CA C 55.215 0.3 1 38 6 6 GLN CB C 28.599 0.3 1 39 6 6 GLN CG C 34.115 0.3 1 40 6 6 GLN N N 123.068 0.3 1 41 6 6 GLN NE2 N 110.538 0.3 1 42 7 7 ILE H H 8.448 0.020 1 43 7 7 ILE HA H 4.821 0.020 1 44 7 7 ILE HB H 1.646 0.020 1 45 7 7 ILE HG12 H 1.277 0.020 2 46 7 7 ILE HG13 H 1.045 0.020 2 47 7 7 ILE HG2 H 0.531 0.020 1 48 7 7 ILE HD1 H 0.377 0.020 1 49 7 7 ILE C C 174.941 0.3 1 50 7 7 ILE CA C 58.312 0.3 1 51 7 7 ILE CB C 39.054 0.3 1 52 7 7 ILE CG1 C 27.112 0.3 1 53 7 7 ILE CG2 C 16.808 0.3 1 54 7 7 ILE CD1 C 10.641 0.3 1 55 7 7 ILE N N 125.845 0.3 1 56 8 8 LEU H H 8.393 0.020 1 57 8 8 LEU HA H 4.556 0.020 1 58 8 8 LEU HB2 H 1.586 0.020 2 59 8 8 LEU HB3 H 1.118 0.020 2 60 8 8 LEU HG H 1.281 0.020 1 61 8 8 LEU HD1 H 0.498 0.020 1 62 8 8 LEU HD2 H 0.680 0.020 1 63 8 8 LEU C C 173.965 0.3 1 64 8 8 LEU CA C 53.731 0.3 1 65 8 8 LEU CB C 45.207 0.3 1 66 8 8 LEU CG C 26.882 0.3 1 67 8 8 LEU CD1 C 25.621 0.3 1 68 8 8 LEU CD2 C 22.820 0.3 1 69 8 8 LEU N N 129.686 0.3 1 70 9 9 ILE H H 8.443 0.020 1 71 9 9 ILE HA H 4.266 0.020 1 72 9 9 ILE HB H 2.246 0.020 1 73 9 9 ILE HG12 H 1.489 0.020 2 74 9 9 ILE HG13 H 0.651 0.020 2 75 9 9 ILE HG2 H 0.828 0.020 1 76 9 9 ILE HD1 H 0.781 0.020 1 77 9 9 ILE C C 173.917 0.3 1 78 9 9 ILE CA C 61.517 0.3 1 79 9 9 ILE CB C 38.508 0.3 1 80 9 9 ILE CG1 C 27.591 0.3 1 81 9 9 ILE CG2 C 19.016 0.3 1 82 9 9 ILE CD1 C 14.607 0.3 1 83 9 9 ILE N N 127.743 0.3 1 84 10 10 VAL H H 8.799 0.020 1 85 10 10 VAL HA H 4.938 0.020 1 86 10 10 VAL HB H 2.337 0.020 1 87 10 10 VAL HG1 H 0.679 0.020 1 88 10 10 VAL HG2 H 0.524 0.020 1 89 10 10 VAL C C 173.513 0.3 1 90 10 10 VAL CA C 60.015 0.3 1 91 10 10 VAL CB C 30.367 0.3 1 92 10 10 VAL CG1 C 22.743 0.3 1 93 10 10 VAL CG2 C 20.078 0.3 1 94 10 10 VAL N N 129.016 0.3 1 95 11 11 GLU H H 7.867 0.020 1 96 11 11 GLU HA H 4.370 0.020 1 97 11 11 GLU HB2 H 2.116 0.020 1 98 11 11 GLU HB3 H 2.116 0.020 1 99 11 11 GLU HG2 H 2.278 0.020 1 100 11 11 GLU HG3 H 2.278 0.020 1 101 11 11 GLU C C 172.846 0.3 1 102 11 11 GLU CA C 55.203 0.3 1 103 11 11 GLU CB C 33.024 0.3 1 104 11 11 GLU CG C 36.022 0.3 1 105 11 11 GLU N N 123.322 0.3 1 106 12 12 ASP H H 9.286 0.020 1 107 12 12 ASP HA H 4.376 0.020 1 108 12 12 ASP HB2 H 2.716 0.020 2 109 12 12 ASP HB3 H 2.606 0.020 2 110 12 12 ASP C C 175.345 0.3 1 111 12 12 ASP CA C 55.216 0.3 1 112 12 12 ASP CB C 42.652 0.3 1 113 12 12 ASP N N 125.250 0.3 1 114 13 13 GLU H H 8.201 0.020 1 115 13 13 GLU HA H 4.700 0.020 1 116 13 13 GLU HB2 H 2.101 0.020 2 117 13 13 GLU HB3 H 2.007 0.020 2 118 13 13 GLU HG2 H 2.243 0.020 2 119 13 13 GLU HG3 H 2.296 0.020 2 120 13 13 GLU CA C 53.974 0.3 1 121 13 13 GLU CB C 29.768 0.3 1 122 13 13 GLU CG C 36.719 0.3 1 123 13 13 GLU N N 122.244 0.3 1 124 14 14 PRO HA H 4.205 0.020 1 125 14 14 PRO HB2 H 2.314 0.020 2 126 14 14 PRO HB3 H 1.888 0.020 2 127 14 14 PRO HG2 H 1.962 0.020 2 128 14 14 PRO HG3 H 2.034 0.020 2 129 14 14 PRO HD2 H 3.860 0.020 1 130 14 14 PRO HD3 H 3.860 0.020 1 131 14 14 PRO CA C 65.477 0.3 1 132 14 14 PRO CB C 32.283 0.3 1 133 14 14 PRO CG C 27.336 0.3 1 134 14 14 PRO CD C 51.302 0.3 1 135 15 15 LEU H H 8.781 0.020 1 136 15 15 LEU HA H 4.093 0.020 1 137 15 15 LEU HB2 H 1.752 0.020 2 138 15 15 LEU HB3 H 1.471 0.020 2 139 15 15 LEU HG H 1.619 0.020 1 140 15 15 LEU HD1 H 0.818 0.020 1 141 15 15 LEU HD2 H 0.442 0.020 1 142 15 15 LEU C C 179.892 0.3 1 143 15 15 LEU CA C 58.145 0.3 1 144 15 15 LEU CB C 41.311 0.3 1 145 15 15 LEU CG C 27.273 0.3 1 146 15 15 LEU CD1 C 23.488 0.3 1 147 15 15 LEU CD2 C 25.350 0.3 1 148 15 15 LEU N N 117.332 0.3 1 149 16 16 ILE H H 7.055 0.020 1 150 16 16 ILE HA H 3.815 0.020 1 151 16 16 ILE HB H 2.025 0.020 1 152 16 16 ILE HG12 H 1.429 0.020 2 153 16 16 ILE HG13 H 1.301 0.020 2 154 16 16 ILE HG2 H 0.867 0.020 1 155 16 16 ILE HD1 H 0.656 0.020 1 156 16 16 ILE C C 177.821 0.3 1 157 16 16 ILE CA C 62.170 0.3 1 158 16 16 ILE CB C 36.036 0.3 1 159 16 16 ILE CG1 C 27.417 0.3 1 160 16 16 ILE CG2 C 17.685 0.3 1 161 16 16 ILE CD1 C 10.338 0.3 1 162 16 16 ILE N N 117.882 0.3 1 163 17 17 ALA H H 8.152 0.020 1 164 17 17 ALA HA H 3.770 0.020 1 165 17 17 ALA HB H 1.324 0.020 1 166 17 17 ALA C C 178.821 0.3 1 167 17 17 ALA CA C 55.943 0.3 1 168 17 17 ALA CB C 18.256 0.3 1 169 17 17 ALA N N 122.776 0.3 1 170 18 18 MET H H 8.103 0.020 1 171 18 18 MET HA H 4.025 0.020 1 172 18 18 MET HB2 H 2.044 0.020 2 173 18 18 MET HB3 H 2.040 0.020 2 174 18 18 MET HG2 H 2.631 0.020 2 175 18 18 MET HG3 H 2.473 0.020 2 176 18 18 MET HE H 1.998 0.020 1 177 18 18 MET C C 178.035 0.3 1 178 18 18 MET CA C 58.638 0.3 1 179 18 18 MET CB C 32.691 0.3 1 180 18 18 MET CG C 31.843 0.3 1 181 18 18 MET CE C 16.796 0.3 1 182 18 18 MET N N 115.340 0.3 1 183 19 19 MET H H 7.391 0.020 1 184 19 19 MET HA H 3.816 0.020 1 185 19 19 MET HB2 H 2.039 0.020 2 186 19 19 MET HB3 H 1.862 0.020 2 187 19 19 MET HG2 H 2.384 0.020 2 188 19 19 MET HG3 H 2.058 0.020 2 189 19 19 MET HE H 1.974 0.020 1 190 19 19 MET C C 177.416 0.3 1 191 19 19 MET CA C 58.480 0.3 1 192 19 19 MET CB C 33.038 0.3 1 193 19 19 MET CG C 31.284 0.3 1 194 19 19 MET CE C 17.085 0.3 1 195 19 19 MET N N 119.050 0.3 1 196 20 20 LEU H H 7.957 0.020 1 197 20 20 LEU HA H 3.836 0.020 1 198 20 20 LEU HB2 H 1.931 0.020 2 199 20 20 LEU HB3 H 1.267 0.020 2 200 20 20 LEU HG H 1.631 0.020 1 201 20 20 LEU HD1 H 0.553 0.020 1 202 20 20 LEU HD2 H 0.414 0.020 1 203 20 20 LEU C C 178.107 0.3 1 204 20 20 LEU CA C 58.015 0.3 1 205 20 20 LEU CB C 41.899 0.3 1 206 20 20 LEU CG C 26.619 0.3 1 207 20 20 LEU CD1 C 25.255 0.3 1 208 20 20 LEU CD2 C 23.881 0.3 1 209 20 20 LEU N N 117.528 0.3 1 210 21 21 GLU H H 8.256 0.020 1 211 21 21 GLU HA H 3.519 0.020 1 212 21 21 GLU HB2 H 2.123 0.020 2 213 21 21 GLU HB3 H 1.976 0.020 2 214 21 21 GLU HG2 H 2.399 0.020 2 215 21 21 GLU HG3 H 1.948 0.020 2 216 21 21 GLU C C 177.797 0.3 1 217 21 21 GLU CA C 60.906 0.3 1 218 21 21 GLU CB C 29.163 0.3 1 219 21 21 GLU CG C 36.602 0.3 1 220 21 21 GLU N N 119.089 0.3 1 221 22 22 ASP H H 7.707 0.020 1 222 22 22 ASP HA H 4.318 0.020 1 223 22 22 ASP HB2 H 2.649 0.020 2 224 22 22 ASP HB3 H 2.571 0.020 2 225 22 22 ASP C C 178.987 0.3 1 226 22 22 ASP CA C 57.215 0.3 1 227 22 22 ASP CB C 40.360 0.3 1 228 22 22 ASP N N 118.080 0.3 1 229 23 23 PHE H H 8.331 0.020 1 230 23 23 PHE HA H 4.557 0.020 1 231 23 23 PHE HB2 H 3.216 0.020 2 232 23 23 PHE HB3 H 2.985 0.020 2 233 23 23 PHE HD1 H 7.051 0.020 1 234 23 23 PHE HD2 H 7.051 0.020 1 235 23 23 PHE HE1 H 7.246 0.020 1 236 23 23 PHE HE2 H 7.246 0.020 1 237 23 23 PHE HZ H 6.810 0.020 1 238 23 23 PHE C C 177.940 0.3 1 239 23 23 PHE CA C 57.709 0.3 1 240 23 23 PHE CB C 37.619 0.3 1 241 23 23 PHE CD1 C 126.921 0.3 1 242 23 23 PHE CE1 C 128.512 0.3 1 243 23 23 PHE N N 117.562 0.3 1 244 24 24 LEU H H 8.594 0.020 1 245 24 24 LEU HA H 3.738 0.020 1 246 24 24 LEU HB2 H 2.006 0.020 2 247 24 24 LEU HB3 H 0.941 0.020 2 248 24 24 LEU HG H 1.884 0.020 1 249 24 24 LEU HD1 H 0.609 0.020 1 250 24 24 LEU HD2 H 0.571 0.020 1 251 24 24 LEU C C 178.321 0.3 1 252 24 24 LEU CA C 58.211 0.3 1 253 24 24 LEU CB C 40.816 0.3 1 254 24 24 LEU CG C 26.862 0.3 1 255 24 24 LEU CD1 C 26.199 0.3 1 256 24 24 LEU CD2 C 23.347 0.3 1 257 24 24 LEU N N 116.876 0.3 1 258 25 25 GLU H H 7.856 0.020 1 259 25 25 GLU HA H 4.293 0.020 1 260 25 25 GLU HB2 H 2.564 0.020 2 261 25 25 GLU HB3 H 2.278 0.020 2 262 25 25 GLU HG2 H 2.485 0.020 2 263 25 25 GLU HG3 H 2.416 0.020 2 264 25 25 GLU C C 181.249 0.3 1 265 25 25 GLU CA C 59.689 0.3 1 266 25 25 GLU CB C 35.907 0.3 1 267 25 25 GLU CG C 41.085 0.3 1 268 25 25 GLU N N 117.848 0.3 1 269 26 26 VAL H H 7.921 0.020 1 270 26 26 VAL HA H 3.816 0.020 1 271 26 26 VAL HB H 2.340 0.020 1 272 26 26 VAL HG1 H 1.160 0.020 1 273 26 26 VAL HG2 H 0.996 0.020 1 274 26 26 VAL C C 177.607 0.3 1 275 26 26 VAL CA C 65.749 0.3 1 276 26 26 VAL CB C 31.343 0.3 1 277 26 26 VAL CG1 C 22.675 0.3 1 278 26 26 VAL CG2 C 21.936 0.3 1 279 26 26 VAL N N 121.199 0.3 1 280 27 27 LEU H H 7.505 0.020 1 281 27 27 LEU HA H 4.252 0.020 1 282 27 27 LEU HB2 H 1.708 0.020 2 283 27 27 LEU HB3 H 1.613 0.020 2 284 27 27 LEU HG H 1.837 0.020 1 285 27 27 LEU HD1 H 0.662 0.020 1 286 27 27 LEU HD2 H 0.783 0.020 1 287 27 27 LEU C C 175.345 0.3 1 288 27 27 LEU CA C 54.465 0.3 1 289 27 27 LEU CB C 41.434 0.3 1 290 27 27 LEU CG C 25.974 0.3 1 291 27 27 LEU CD1 C 25.737 0.3 1 292 27 27 LEU CD2 C 22.150 0.3 1 293 27 27 LEU N N 119.736 0.3 1 294 28 28 ASP H H 7.943 0.020 1 295 28 28 ASP HA H 4.398 0.020 1 296 28 28 ASP HB2 H 2.654 0.020 2 297 28 28 ASP HB3 H 3.012 0.020 2 298 28 28 ASP C C 175.345 0.3 1 299 28 28 ASP CA C 55.547 0.3 1 300 28 28 ASP CB C 38.852 0.3 1 301 28 28 ASP N N 115.789 0.3 1 302 29 29 LYS H H 8.284 0.020 1 303 29 29 LYS HA H 4.650 0.020 1 304 29 29 LYS HB2 H 1.746 0.020 2 305 29 29 LYS HB3 H 1.583 0.020 2 306 29 29 LYS HG2 H 1.146 0.020 2 307 29 29 LYS HG3 H 1.365 0.020 2 308 29 29 LYS HE2 H 2.878 0.020 1 309 29 29 LYS HE3 H 2.878 0.020 1 310 29 29 LYS C C 174.988 0.3 1 311 29 29 LYS CA C 53.210 0.3 1 312 29 29 LYS CB C 33.682 0.3 1 313 29 29 LYS CG C 24.692 0.3 1 314 29 29 LYS CE C 42.507 0.3 1 315 29 29 LYS N N 116.505 0.3 1 316 30 30 THR H H 8.813 0.020 1 317 30 30 THR HA H 4.694 0.020 1 318 30 30 THR HB H 3.845 0.020 1 319 30 30 THR HG2 H 1.154 0.020 1 320 30 30 THR CA C 59.425 0.3 1 321 30 30 THR CB C 71.143 0.3 1 322 30 30 THR CG2 C 22.107 0.3 1 323 30 30 THR N N 116.194 0.3 1 324 31 31 PRO HA H 5.031 0.020 1 325 31 31 PRO HB2 H 2.030 0.020 2 326 31 31 PRO HB3 H 2.167 0.020 2 327 31 31 PRO HG2 H 1.871 0.020 2 328 31 31 PRO HG3 H 2.320 0.020 2 329 31 31 PRO HD2 H 3.727 0.020 2 330 31 31 PRO HD3 H 3.872 0.020 2 331 31 31 PRO CA C 61.501 0.3 1 332 31 31 PRO CB C 31.068 0.3 1 333 31 31 PRO CG C 27.870 0.3 1 334 31 31 PRO CD C 50.938 0.3 1 335 32 32 VAL H H 8.484 0.020 1 336 32 32 VAL HA H 4.369 0.020 1 337 32 32 VAL HB H 2.243 0.020 1 338 32 32 VAL HG1 H 0.875 0.020 1 339 32 32 VAL HG2 H 0.648 0.020 1 340 32 32 VAL CA C 61.246 0.3 1 341 32 32 VAL CB C 31.077 0.3 1 342 32 32 VAL CG1 C 21.730 0.3 1 343 32 32 VAL CG2 C 18.569 0.3 1 344 32 32 VAL N N 119.856 0.3 1 345 33 33 GLY H H 7.404 0.020 1 346 33 33 GLY HA2 H 4.058 0.020 2 347 33 33 GLY HA3 H 3.799 0.020 2 348 33 33 GLY C C 170.966 0.3 1 349 33 33 GLY CA C 45.352 0.3 1 350 33 33 GLY N N 110.033 0.3 1 351 34 34 THR H H 8.181 0.020 1 352 34 34 THR HA H 5.519 0.020 1 353 34 34 THR HB H 3.832 0.020 1 354 34 34 THR HG2 H 0.991 0.020 1 355 34 34 THR C C 174.584 0.3 1 356 34 34 THR CA C 60.919 0.3 1 357 34 34 THR CB C 70.096 0.3 1 358 34 34 THR CG2 C 22.651 0.3 1 359 34 34 THR N N 118.628 0.3 1 360 35 35 VAL H H 8.784 0.020 1 361 35 35 VAL HA H 4.680 0.020 1 362 35 35 VAL HB H 2.067 0.020 1 363 35 35 VAL HG1 H 0.807 0.020 1 364 35 35 VAL HG2 H 0.840 0.020 1 365 35 35 VAL C C 174.203 0.3 1 366 35 35 VAL CA C 59.732 0.3 1 367 35 35 VAL CB C 35.024 0.3 1 368 35 35 VAL CG1 C 21.881 0.3 1 369 35 35 VAL CG2 C 20.376 0.3 1 370 35 35 VAL N N 121.029 0.3 1 371 36 36 ASP H H 8.175 0.020 1 372 36 36 ASP HA H 4.408 0.020 1 373 36 36 ASP HB2 H 3.253 0.020 2 374 36 36 ASP HB3 H 2.595 0.020 2 375 36 36 ASP C C 174.203 0.3 1 376 36 36 ASP CA C 53.300 0.3 1 377 36 36 ASP CB C 42.030 0.3 1 378 36 36 ASP N N 116.467 0.3 1 379 37 37 THR H H 7.132 0.020 1 380 37 37 THR HA H 4.859 0.020 1 381 37 37 THR HB H 4.477 0.020 1 382 37 37 THR HG2 H 1.210 0.020 1 383 37 37 THR C C 174.417 0.3 1 384 37 37 THR CA C 58.404 0.3 1 385 37 37 THR CB C 73.702 0.3 1 386 37 37 THR CG2 C 21.331 0.3 1 387 37 37 THR N N 105.061 0.3 1 388 38 38 VAL H H 8.796 0.020 1 389 38 38 VAL HA H 3.120 0.020 1 390 38 38 VAL HB H 2.022 0.020 1 391 38 38 VAL HG1 H 0.866 0.020 1 392 38 38 VAL HG2 H 0.760 0.020 1 393 38 38 VAL C C 176.678 0.3 1 394 38 38 VAL CA C 66.884 0.3 1 395 38 38 VAL CB C 31.359 0.3 1 396 38 38 VAL CG1 C 24.674 0.3 1 397 38 38 VAL CG2 C 21.336 0.3 1 398 38 38 VAL N N 122.907 0.3 1 399 39 39 ALA H H 8.876 0.020 1 400 39 39 ALA HA H 3.889 0.020 1 401 39 39 ALA HB H 1.308 0.020 1 402 39 39 ALA C C 181.415 0.3 1 403 39 39 ALA CA C 55.420 0.3 1 404 39 39 ALA CB C 17.961 0.3 1 405 39 39 ALA N N 120.224 0.3 1 406 40 40 GLY H H 8.409 0.020 1 407 40 40 GLY HA2 H 3.753 0.020 2 408 40 40 GLY HA3 H 3.644 0.020 2 409 40 40 GLY C C 176.678 0.3 1 410 40 40 GLY CA C 45.993 0.3 1 411 40 40 GLY N N 106.161 0.3 1 412 41 41 ALA H H 8.189 0.020 1 413 41 41 ALA HA H 3.885 0.020 1 414 41 41 ALA HB H 1.296 0.020 1 415 41 41 ALA C C 178.606 0.3 1 416 41 41 ALA CA C 55.439 0.3 1 417 41 41 ALA CB C 19.759 0.3 1 418 41 41 ALA N N 125.451 0.3 1 419 42 42 LEU H H 8.706 0.020 1 420 42 42 LEU HA H 3.690 0.020 1 421 42 42 LEU HB2 H 1.728 0.020 2 422 42 42 LEU HB3 H 1.348 0.020 2 423 42 42 LEU HG H 1.730 0.020 1 424 42 42 LEU HD1 H 0.679 0.020 1 425 42 42 LEU HD2 H 0.578 0.020 1 426 42 42 LEU C C 179.368 0.3 1 427 42 42 LEU CA C 57.983 0.3 1 428 42 42 LEU CB C 40.535 0.3 1 429 42 42 LEU CG C 26.307 0.3 1 430 42 42 LEU CD1 C 25.585 0.3 1 431 42 42 LEU CD2 C 22.839 0.3 1 432 42 42 LEU N N 117.424 0.3 1 433 43 43 ALA H H 7.419 0.020 1 434 43 43 ALA HA H 4.041 0.020 1 435 43 43 ALA HB H 1.374 0.020 1 436 43 43 ALA C C 179.868 0.3 1 437 43 43 ALA CA C 54.662 0.3 1 438 43 43 ALA CB C 17.789 0.3 1 439 43 43 ALA N N 119.717 0.3 1 440 44 44 ARG H H 7.426 0.020 1 441 44 44 ARG HA H 4.273 0.020 1 442 44 44 ARG HB2 H 1.891 0.020 2 443 44 44 ARG HB3 H 1.792 0.020 2 444 44 44 ARG HG2 H 1.668 0.020 2 445 44 44 ARG HG3 H 1.296 0.020 2 446 44 44 ARG HD2 H 3.359 0.020 2 447 44 44 ARG HD3 H 3.151 0.020 2 448 44 44 ARG HE H 7.426 0.020 1 449 44 44 ARG C C 179.654 0.3 1 450 44 44 ARG CA C 56.205 0.3 1 451 44 44 ARG CB C 28.608 0.3 1 452 44 44 ARG CG C 27.288 0.3 1 453 44 44 ARG CD C 41.229 0.3 1 454 44 44 ARG N N 116.442 0.3 1 455 44 44 ARG NE N 82.847 0.3 1 456 45 45 VAL H H 8.355 0.020 1 457 45 45 VAL HA H 3.322 0.020 1 458 45 45 VAL HB H 2.013 0.020 1 459 45 45 VAL HG1 H 0.695 0.020 1 460 45 45 VAL HG2 H 0.624 0.020 1 461 45 45 VAL C C 177.750 0.3 1 462 45 45 VAL CA C 66.299 0.3 1 463 45 45 VAL CB C 31.196 0.3 1 464 45 45 VAL CG1 C 22.969 0.3 1 465 45 45 VAL CG2 C 21.003 0.3 1 466 45 45 VAL N N 120.174 0.3 1 467 46 46 GLU H H 7.476 0.020 1 468 46 46 GLU HA H 3.854 0.020 1 469 46 46 GLU HB2 H 2.009 0.020 1 470 46 46 GLU HB3 H 2.009 0.020 1 471 46 46 GLU HG2 H 2.323 0.020 2 472 46 46 GLU HG3 H 2.209 0.020 2 473 46 46 GLU C C 177.654 0.3 1 474 46 46 GLU CA C 58.335 0.3 1 475 46 46 GLU CB C 29.166 0.3 1 476 46 46 GLU CG C 35.849 0.3 1 477 46 46 GLU N N 118.109 0.3 1 478 47 47 ASP H H 7.247 0.020 1 479 47 47 ASP HA H 4.531 0.020 1 480 47 47 ASP HB2 H 2.707 0.020 1 481 47 47 ASP HB3 H 2.707 0.020 1 482 47 47 ASP C C 177.797 0.3 1 483 47 47 ASP CA C 55.604 0.3 1 484 47 47 ASP CB C 41.394 0.3 1 485 47 47 ASP N N 117.308 0.3 1 486 48 48 GLY H H 7.412 0.020 1 487 48 48 GLY HA2 H 4.150 0.020 2 488 48 48 GLY HA3 H 3.785 0.020 2 489 48 48 GLY C C 173.751 0.3 1 490 48 48 GLY CA C 44.839 0.3 1 491 48 48 GLY N N 105.387 0.3 1 492 49 49 GLY H H 8.463 0.020 1 493 49 49 GLY HA2 H 3.897 0.020 2 494 49 49 GLY HA3 H 3.687 0.020 2 495 49 49 GLY C C 173.822 0.3 1 496 49 49 GLY CA C 46.258 0.3 1 497 49 49 GLY N N 107.225 0.3 1 498 50 50 ILE H H 7.568 0.020 1 499 50 50 ILE HA H 3.950 0.020 1 500 50 50 ILE HB H 1.543 0.020 1 501 50 50 ILE HG12 H 1.286 0.020 1 502 50 50 ILE HG13 H 1.286 0.020 1 503 50 50 ILE HG2 H 0.674 0.020 1 504 50 50 ILE HD1 H 0.599 0.020 1 505 50 50 ILE C C 174.703 0.3 1 506 50 50 ILE CA C 59.833 0.3 1 507 50 50 ILE CB C 41.099 0.3 1 508 50 50 ILE CG1 C 26.593 0.3 1 509 50 50 ILE CG2 C 19.157 0.3 1 510 50 50 ILE CD1 C 15.349 0.3 1 511 50 50 ILE N N 115.725 0.3 1 512 51 51 ASP H H 9.291 0.020 1 513 51 51 ASP HA H 4.766 0.020 1 514 51 51 ASP HB2 H 2.767 0.020 2 515 51 51 ASP HB3 H 2.566 0.020 2 516 51 51 ASP C C 175.345 0.3 1 517 51 51 ASP CA C 55.300 0.3 1 518 51 51 ASP CB C 42.472 0.3 1 519 51 51 ASP N N 124.345 0.3 1 520 52 52 ALA H H 7.712 0.020 1 521 52 52 ALA HA H 4.968 0.020 1 522 52 52 ALA HB H 1.101 0.020 1 523 52 52 ALA C C 174.774 0.3 1 524 52 52 ALA CA C 50.789 0.3 1 525 52 52 ALA CB C 22.345 0.3 1 526 52 52 ALA N N 115.691 0.3 1 527 53 53 ALA H H 7.770 0.020 1 528 53 53 ALA HA H 5.523 0.020 1 529 53 53 ALA HB H 0.991 0.020 1 530 53 53 ALA C C 174.774 0.3 1 531 53 53 ALA CA C 49.943 0.3 1 532 53 53 ALA CB C 23.900 0.3 1 533 53 53 ALA N N 117.743 0.3 1 534 54 54 ILE H H 8.303 0.020 1 535 54 54 ILE HA H 4.407 0.020 1 536 54 54 ILE HB H 1.501 0.020 1 537 54 54 ILE HG12 H 0.711 0.020 2 538 54 54 ILE HG13 H 1.281 0.020 2 539 54 54 ILE HG2 H 0.576 0.020 1 540 54 54 ILE HD1 H 0.578 0.020 1 541 54 54 ILE C C 173.275 0.3 1 542 54 54 ILE CA C 60.611 0.3 1 543 54 54 ILE CB C 39.270 0.3 1 544 54 54 ILE CG1 C 26.721 0.3 1 545 54 54 ILE CG2 C 16.599 0.3 1 546 54 54 ILE CD1 C 13.558 0.3 1 547 54 54 ILE N N 119.534 0.3 1 548 55 55 LEU H H 9.006 0.020 1 549 55 55 LEU HA H 4.919 0.020 1 550 55 55 LEU HB2 H 1.486 0.020 2 551 55 55 LEU HB3 H 0.954 0.020 2 552 55 55 LEU HG H 1.366 0.020 1 553 55 55 LEU HD1 H 0.390 0.020 1 554 55 55 LEU HD2 H 0.153 0.020 1 555 55 55 LEU C C 175.155 0.3 1 556 55 55 LEU CA C 52.860 0.3 1 557 55 55 LEU CB C 45.321 0.3 1 558 55 55 LEU CG C 26.826 0.3 1 559 55 55 LEU CD1 C 25.254 0.3 1 560 55 55 LEU CD2 C 25.846 0.3 1 561 55 55 LEU N N 127.705 0.3 1 562 56 56 ASP H H 8.698 0.020 1 563 56 56 ASP HA H 5.275 0.020 1 564 56 56 ASP HB2 H 2.902 0.020 2 565 56 56 ASP HB3 H 2.835 0.020 2 566 56 56 ASP C C 177.369 0.3 1 567 56 56 ASP CA C 53.895 0.3 1 568 56 56 ASP CB C 39.664 0.3 1 569 56 56 ASP N N 126.945 0.3 1 570 57 57 VAL H H 8.252 0.020 1 571 57 57 VAL HA H 3.811 0.020 1 572 57 57 VAL HB H 2.062 0.020 1 573 57 57 VAL HG1 H 0.970 0.020 1 574 57 57 VAL HG2 H 0.801 0.020 1 575 57 57 VAL C C 175.869 0.3 1 576 57 57 VAL CA C 65.016 0.3 1 577 57 57 VAL CB C 32.465 0.3 1 578 57 57 VAL CG1 C 20.239 0.3 1 579 57 57 VAL CG2 C 22.307 0.3 1 580 57 57 VAL N N 122.286 0.3 1 581 58 58 ASN H H 8.588 0.020 1 582 58 58 ASN HA H 5.199 0.020 1 583 58 58 ASN HB2 H 2.538 0.020 2 584 58 58 ASN HB3 H 2.456 0.020 2 585 58 58 ASN HD21 H 7.371 0.020 1 586 58 58 ASN HD22 H 6.982 0.020 1 587 58 58 ASN C C 173.584 0.3 1 588 58 58 ASN CA C 52.436 0.3 1 589 58 58 ASN CB C 42.438 0.3 1 590 58 58 ASN N N 117.756 0.3 1 591 58 58 ASN ND2 N 113.411 0.3 1 592 59 59 LEU H H 8.810 0.020 1 593 59 59 LEU HA H 4.553 0.020 1 594 59 59 LEU HB2 H 1.655 0.020 2 595 59 59 LEU HB3 H 1.535 0.020 2 596 59 59 LEU HD1 H 0.648 0.020 1 597 59 59 LEU HD2 H 0.439 0.020 1 598 59 59 LEU CA C 52.597 0.3 1 599 59 59 LEU CB C 42.024 0.3 1 600 59 59 LEU CG C 23.441 0.3 1 601 59 59 LEU CD1 C 22.746 0.3 1 602 59 59 LEU CD2 C 25.238 0.3 1 603 59 59 LEU N N 121.259 0.3 1 604 60 60 ARG H H 8.079 0.020 1 605 60 60 ARG HA H 4.078 0.020 1 606 60 60 ARG HB2 H 1.882 0.020 2 607 60 60 ARG HB3 H 1.741 0.020 2 608 60 60 ARG HG2 H 1.682 0.020 2 609 60 60 ARG HG3 H 1.551 0.020 2 610 60 60 ARG HD2 H 3.108 0.020 1 611 60 60 ARG HD3 H 3.108 0.020 1 612 60 60 ARG HE H 7.379 0.020 1 613 60 60 ARG C C 178.630 0.3 1 614 60 60 ARG CA C 58.578 0.3 1 615 60 60 ARG CB C 30.047 0.3 1 616 60 60 ARG CG C 26.649 0.3 1 617 60 60 ARG CD C 43.282 0.3 1 618 60 60 ARG N N 115.315 0.3 1 619 60 60 ARG NE N 84.311 0.3 1 620 61 61 GLY H H 9.119 0.020 1 621 61 61 GLY HA2 H 4.051 0.020 2 622 61 61 GLY HA3 H 3.779 0.020 2 623 61 61 GLY C C 175.155 0.3 1 624 61 61 GLY CA C 45.669 0.3 1 625 61 61 GLY N N 113.714 0.3 1 626 62 62 GLY H H 8.308 0.020 1 627 62 62 GLY HA2 H 4.135 0.020 2 628 62 62 GLY HA3 H 3.665 0.020 2 629 62 62 GLY C C 174.298 0.3 1 630 62 62 GLY CA C 45.208 0.3 1 631 62 62 GLY N N 107.513 0.3 1 632 63 63 GLU H H 6.867 0.020 1 633 63 63 GLU HA H 4.121 0.020 1 634 63 63 GLU HB2 H 1.915 0.020 1 635 63 63 GLU HB3 H 1.915 0.020 1 636 63 63 GLU HG2 H 2.224 0.020 1 637 63 63 GLU HG3 H 2.224 0.020 1 638 63 63 GLU C C 175.893 0.3 1 639 63 63 GLU CA C 56.409 0.3 1 640 63 63 GLU CB C 30.729 0.3 1 641 63 63 GLU CG C 36.315 0.3 1 642 63 63 GLU N N 120.787 0.3 1 643 64 64 LYS H H 8.619 0.020 1 644 64 64 LYS HA H 4.769 0.020 1 645 64 64 LYS HB2 H 1.985 0.020 2 646 64 64 LYS HB3 H 1.913 0.020 2 647 64 64 LYS HG2 H 1.659 0.020 2 648 64 64 LYS HG3 H 1.617 0.020 2 649 64 64 LYS HD2 H 1.814 0.020 2 650 64 64 LYS HD3 H 1.701 0.020 2 651 64 64 LYS HE2 H 2.997 0.020 1 652 64 64 LYS HE3 H 2.997 0.020 1 653 64 64 LYS C C 178.321 0.3 1 654 64 64 LYS CA C 55.928 0.3 1 655 64 64 LYS CB C 33.223 0.3 1 656 64 64 LYS CG C 25.271 0.3 1 657 64 64 LYS CD C 28.630 0.3 1 658 64 64 LYS CE C 42.181 0.3 1 659 64 64 LYS N N 124.608 0.3 1 660 65 65 SER H H 8.130 0.020 1 661 65 65 SER HA H 4.157 0.020 1 662 65 65 SER HB2 H 4.080 0.020 2 663 65 65 SER HB3 H 3.588 0.020 2 664 65 65 SER HG H 5.878 0.020 1 665 65 65 SER C C 175.179 0.3 1 666 65 65 SER CA C 58.054 0.3 1 667 65 65 SER CB C 63.635 0.3 1 668 65 65 SER N N 112.792 0.3 1 669 66 66 THR H H 7.457 0.020 1 670 66 66 THR HA H 4.274 0.020 1 671 66 66 THR HB H 3.848 0.020 1 672 66 66 THR HG2 H 1.373 0.020 1 673 66 66 THR CA C 66.352 0.3 1 674 66 66 THR CB C 67.242 0.3 1 675 66 66 THR CG2 C 23.775 0.3 1 676 66 66 THR N N 118.269 0.3 1 677 67 67 PRO HA H 4.493 0.020 1 678 67 67 PRO HB2 H 1.479 0.020 2 679 67 67 PRO HB3 H 2.437 0.020 2 680 67 67 PRO HG2 H 2.050 0.020 1 681 67 67 PRO HG3 H 2.050 0.020 1 682 67 67 PRO HD2 H 3.740 0.020 2 683 67 67 PRO HD3 H 3.449 0.020 2 684 67 67 PRO CA C 65.807 0.3 1 685 67 67 PRO CB C 31.367 0.3 1 686 67 67 PRO CG C 28.743 0.3 1 687 67 67 PRO CD C 50.639 0.3 1 688 68 68 VAL H H 7.770 0.020 1 689 68 68 VAL HA H 3.380 0.020 1 690 68 68 VAL HB H 2.090 0.020 1 691 68 68 VAL HG1 H 0.796 0.020 1 692 68 68 VAL HG2 H 0.554 0.020 1 693 68 68 VAL C C 176.369 0.3 1 694 68 68 VAL CA C 64.815 0.3 1 695 68 68 VAL CB C 30.948 0.3 1 696 68 68 VAL CG1 C 23.815 0.3 1 697 68 68 VAL CG2 C 21.968 0.3 1 698 68 68 VAL N N 115.241 0.3 1 699 69 69 ALA H H 6.821 0.020 1 700 69 69 ALA HA H 2.566 0.020 1 701 69 69 ALA HB H 0.461 0.020 1 702 69 69 ALA C C 178.059 0.3 1 703 69 69 ALA CA C 54.654 0.3 1 704 69 69 ALA CB C 17.018 0.3 1 705 69 69 ALA N N 122.671 0.3 1 706 70 70 GLU H H 8.023 0.020 1 707 70 70 GLU HA H 3.918 0.020 1 708 70 70 GLU HB2 H 2.000 0.020 2 709 70 70 GLU HB3 H 2.093 0.020 2 710 70 70 GLU HG2 H 2.510 0.020 2 711 70 70 GLU HG3 H 2.333 0.020 2 712 70 70 GLU C C 179.059 0.3 1 713 70 70 GLU CA C 59.386 0.3 1 714 70 70 GLU CB C 29.949 0.3 1 715 70 70 GLU CG C 36.777 0.3 1 716 70 70 GLU N N 113.945 0.3 1 717 71 71 ALA H H 7.286 0.020 1 718 71 71 ALA HA H 4.065 0.020 1 719 71 71 ALA HB H 1.326 0.020 1 720 71 71 ALA C C 180.368 0.3 1 721 71 71 ALA CA C 54.717 0.3 1 722 71 71 ALA CB C 18.561 0.3 1 723 71 71 ALA N N 122.445 0.3 1 724 72 72 LEU H H 8.136 0.020 1 725 72 72 LEU HA H 3.753 0.020 1 726 72 72 LEU HB2 H 1.612 0.020 2 727 72 72 LEU HB3 H 1.415 0.020 2 728 72 72 LEU HG H 1.477 0.020 1 729 72 72 LEU HD1 H 0.484 0.020 1 730 72 72 LEU HD2 H 0.061 0.020 1 731 72 72 LEU C C 179.368 0.3 1 732 72 72 LEU CA C 57.945 0.3 1 733 72 72 LEU CB C 40.589 0.3 1 734 72 72 LEU CG C 26.214 0.3 1 735 72 72 LEU CD1 C 23.905 0.3 1 736 72 72 LEU CD2 C 27.588 0.3 1 737 72 72 LEU N N 118.600 0.3 1 738 73 73 ALA H H 8.666 0.020 1 739 73 73 ALA HA H 4.487 0.020 1 740 73 73 ALA HB H 1.666 0.020 1 741 73 73 ALA C C 181.927 0.3 1 742 73 73 ALA CA C 54.829 0.3 1 743 73 73 ALA CB C 18.172 0.3 1 744 73 73 ALA N N 121.831 0.3 1 745 74 74 ALA H H 7.966 0.020 1 746 74 74 ALA HA H 4.132 0.020 1 747 74 74 ALA HB H 1.479 0.020 1 748 74 74 ALA C C 178.626 0.3 1 749 74 74 ALA CA C 54.375 0.3 1 750 74 74 ALA CB C 18.114 0.3 1 751 74 74 ALA N N 120.023 0.3 1 752 75 75 ARG H H 7.098 0.020 1 753 75 75 ARG HA H 4.302 0.020 1 754 75 75 ARG HB2 H 2.142 0.020 2 755 75 75 ARG HB3 H 1.396 0.020 2 756 75 75 ARG HG2 H 1.652 0.020 2 757 75 75 ARG HG3 H 1.586 0.020 2 758 75 75 ARG HD2 H 3.066 0.020 2 759 75 75 ARG HD3 H 2.805 0.020 2 760 75 75 ARG HE H 7.447 0.020 1 761 75 75 ARG C C 174.525 0.3 1 762 75 75 ARG CA C 55.165 0.3 1 763 75 75 ARG CB C 31.233 0.3 1 764 75 75 ARG CG C 27.496 0.3 1 765 75 75 ARG CD C 43.225 0.3 1 766 75 75 ARG N N 115.945 0.3 1 767 75 75 ARG NE N 85.235 0.3 1 768 76 76 ASP H H 7.977 0.020 1 769 76 76 ASP HA H 4.243 0.020 1 770 76 76 ASP HB2 H 3.088 0.020 2 771 76 76 ASP HB3 H 2.532 0.020 2 772 76 76 ASP C C 174.525 0.3 1 773 76 76 ASP CA C 55.357 0.3 1 774 76 76 ASP CB C 39.718 0.3 1 775 76 76 ASP N N 118.108 0.3 1 776 77 77 ILE H H 8.027 0.020 1 777 77 77 ILE HA H 4.420 0.020 1 778 77 77 ILE HB H 1.582 0.020 1 779 77 77 ILE HG12 H 1.552 0.020 2 780 77 77 ILE HG13 H 0.948 0.020 2 781 77 77 ILE HG2 H 0.686 0.020 1 782 77 77 ILE HD1 H 0.764 0.020 1 783 77 77 ILE CA C 58.192 0.3 1 784 77 77 ILE CB C 39.066 0.3 1 785 77 77 ILE CG1 C 27.289 0.3 1 786 77 77 ILE CG2 C 16.667 0.3 1 787 77 77 ILE CD1 C 13.941 0.3 1 788 77 77 ILE N N 120.291 0.3 1 789 78 78 PRO HA H 4.271 0.020 1 790 78 78 PRO HB2 H 2.254 0.020 2 791 78 78 PRO HB3 H 1.911 0.020 2 792 78 78 PRO HG2 H 2.139 0.020 2 793 78 78 PRO HG3 H 2.263 0.020 2 794 78 78 PRO HD2 H 3.909 0.020 2 795 78 78 PRO HD3 H 4.269 0.020 2 796 78 78 PRO CA C 62.662 0.3 1 797 78 78 PRO CB C 33.324 0.3 1 798 78 78 PRO CG C 28.915 0.3 1 799 78 78 PRO CD C 50.822 0.3 1 800 79 79 PHE H H 7.364 0.020 1 801 79 79 PHE HA H 5.510 0.020 1 802 79 79 PHE HB2 H 2.751 0.020 2 803 79 79 PHE HB3 H 2.419 0.020 2 804 79 79 PHE HD1 H 6.558 0.020 1 805 79 79 PHE HD2 H 6.558 0.020 1 806 79 79 PHE HE1 H 7.203 0.020 1 807 79 79 PHE HE2 H 7.203 0.020 1 808 79 79 PHE C C 172.280 0.3 1 809 79 79 PHE CA C 55.095 0.3 1 810 79 79 PHE CB C 42.289 0.3 1 811 79 79 PHE CD1 C 125.560 0.3 1 812 79 79 PHE CE1 C 128.855 0.3 1 813 79 79 PHE N N 111.390 0.3 1 814 80 80 VAL H H 7.862 0.020 1 815 80 80 VAL HA H 4.423 0.020 1 816 80 80 VAL HB H 1.732 0.020 1 817 80 80 VAL HG1 H 0.680 0.020 1 818 80 80 VAL HG2 H 0.711 0.020 1 819 80 80 VAL C C 175.111 0.3 1 820 80 80 VAL CA C 57.904 0.3 1 821 80 80 VAL CB C 35.371 0.3 1 822 80 80 VAL CG1 C 21.578 0.3 1 823 80 80 VAL CG2 C 21.920 0.3 1 824 80 80 VAL N N 115.248 0.3 1 825 81 81 PHE H H 8.563 0.020 1 826 81 81 PHE HA H 5.812 0.020 1 827 81 81 PHE HB2 H 2.814 0.020 1 828 81 81 PHE HB3 H 2.814 0.020 1 829 81 81 PHE HD1 H 7.294 0.020 1 830 81 81 PHE HD2 H 7.294 0.020 1 831 81 81 PHE HE1 H 6.818 0.020 1 832 81 81 PHE HE2 H 6.818 0.020 1 833 81 81 PHE HZ H 6.513 0.020 1 834 81 81 PHE C C 175.111 0.3 1 835 81 81 PHE CA C 57.049 0.3 1 836 81 81 PHE CB C 42.226 0.3 1 837 81 81 PHE CD1 C 129.524 0.3 1 838 81 81 PHE CE1 C 125.569 0.3 1 839 81 81 PHE CZ C 127.626 0.3 1 840 81 81 PHE N N 122.940 0.3 1 841 82 82 ALA H H 8.791 0.020 1 842 82 82 ALA HA H 5.703 0.020 1 843 82 82 ALA HB H 1.163 0.020 1 844 82 82 ALA C C 175.966 0.3 1 845 82 82 ALA CA C 49.798 0.3 1 846 82 82 ALA CB C 19.805 0.3 1 847 82 82 ALA N N 125.275 0.3 1 848 83 83 THR H H 8.307 0.020 1 849 83 83 THR HA H 4.883 0.020 1 850 83 83 THR HB H 4.177 0.020 1 851 83 83 THR HG2 H 0.984 0.020 1 852 83 83 THR C C 173.183 0.3 1 853 83 83 THR CA C 59.108 0.3 1 854 83 83 THR CB C 70.460 0.3 1 855 83 83 THR CG2 C 20.400 0.3 1 856 83 83 THR N N 112.721 0.3 1 857 84 84 GLY H H 8.887 0.020 1 858 84 84 GLY HA2 H 4.428 0.020 2 859 84 84 GLY HA3 H 3.891 0.020 2 860 84 84 GLY C C 174.794 0.3 1 861 84 84 GLY CA C 45.136 0.3 1 862 84 84 GLY N N 111.403 0.3 1 863 85 85 GLY H H 8.460 0.020 1 864 85 85 GLY HA2 H 3.986 0.020 1 865 85 85 GLY HA3 H 3.986 0.020 1 866 85 85 GLY C C 174.037 0.3 1 867 85 85 GLY CA C 45.116 0.3 1 868 85 85 GLY N N 109.390 0.3 1 869 86 86 SER H H 8.358 0.020 1 870 86 86 SER HA H 4.416 0.020 1 871 86 86 SER HB2 H 3.893 0.020 2 872 86 86 SER HB3 H 3.823 0.020 2 873 86 86 SER C C 174.818 0.3 1 874 86 86 SER CA C 58.230 0.3 1 875 86 86 SER CB C 63.629 0.3 1 876 86 86 SER N N 115.299 0.3 1 877 87 87 ASP H H 8.359 0.020 1 878 87 87 ASP HA H 4.493 0.020 1 879 87 87 ASP HB2 H 2.654 0.020 2 880 87 87 ASP HB3 H 2.595 0.020 2 881 87 87 ASP C C 176.039 0.3 1 882 87 87 ASP CA C 54.677 0.3 1 883 87 87 ASP CB C 40.590 0.3 1 884 87 87 ASP N N 121.858 0.3 1 885 88 88 ASP H H 8.051 0.020 1 886 88 88 ASP HA H 4.500 0.020 1 887 88 88 ASP HB2 H 2.651 0.020 2 888 88 88 ASP HB3 H 2.602 0.020 2 889 88 88 ASP C C 176.039 0.3 1 890 88 88 ASP CA C 54.224 0.3 1 891 88 88 ASP CB C 40.737 0.3 1 892 88 88 ASP N N 119.963 0.3 1 893 89 89 SER H H 8.008 0.020 1 894 89 89 SER HA H 4.281 0.020 1 895 89 89 SER HB2 H 3.772 0.020 1 896 89 89 SER HB3 H 3.772 0.020 1 897 89 89 SER C C 174.013 0.3 1 898 89 89 SER CA C 58.637 0.3 1 899 89 89 SER CB C 63.950 0.3 1 900 89 89 SER N N 114.850 0.3 1 901 90 90 VAL H H 7.741 0.020 1 902 90 90 VAL HA H 3.721 0.020 1 903 90 90 VAL HB H 1.637 0.020 1 904 90 90 VAL HG1 H 0.449 0.020 1 905 90 90 VAL HG2 H 0.332 0.020 1 906 90 90 VAL C C 175.526 0.3 1 907 90 90 VAL CA C 61.111 0.3 1 908 90 90 VAL CB C 33.261 0.3 1 909 90 90 VAL CG1 C 19.967 0.3 1 910 90 90 VAL CG2 C 20.847 0.3 1 911 90 90 VAL N N 120.923 0.3 1 912 91 91 ASP H H 8.533 0.020 1 913 91 91 ASP HA H 4.320 0.020 1 914 91 91 ASP HB2 H 2.752 0.020 2 915 91 91 ASP HB3 H 2.702 0.020 2 916 91 91 ASP C C 177.381 0.3 1 917 91 91 ASP CA C 55.158 0.3 1 918 91 91 ASP CB C 43.570 0.3 1 919 91 91 ASP N N 126.667 0.3 1 920 92 92 SER H H 8.695 0.020 1 921 92 92 SER HA H 3.861 0.020 1 922 92 92 SER HB2 H 3.872 0.020 1 923 92 92 SER HB3 H 3.872 0.020 1 924 92 92 SER C C 175.941 0.3 1 925 92 92 SER CA C 61.872 0.3 1 926 92 92 SER CB C 62.955 0.3 1 927 92 92 SER N N 121.233 0.3 1 928 93 93 ARG H H 8.832 0.020 1 929 93 93 ARG HA H 3.885 0.020 1 930 93 93 ARG HB2 H 1.032 0.020 1 931 93 93 ARG HB3 H 1.032 0.020 1 932 93 93 ARG HG2 H 1.368 0.020 1 933 93 93 ARG HG3 H 1.368 0.020 1 934 93 93 ARG HD2 H 3.066 0.020 2 935 93 93 ARG HD3 H 2.826 0.020 2 936 93 93 ARG HE H 7.316 0.020 1 937 93 93 ARG C C 177.211 0.3 1 938 93 93 ARG CA C 58.040 0.3 1 939 93 93 ARG CB C 29.931 0.3 1 940 93 93 ARG CG C 26.476 0.3 1 941 93 93 ARG CD C 43.393 0.3 1 942 93 93 ARG N N 121.220 0.3 1 943 93 93 ARG NE N 85.043 0.3 1 944 94 94 PHE H H 8.254 0.020 1 945 94 94 PHE HA H 5.282 0.020 1 946 94 94 PHE HB2 H 2.790 0.020 2 947 94 94 PHE HB3 H 4.036 0.020 2 948 94 94 PHE HD1 H 7.340 0.020 1 949 94 94 PHE HD2 H 7.340 0.020 1 950 94 94 PHE HE1 H 7.207 0.020 1 951 94 94 PHE HE2 H 7.207 0.020 1 952 94 94 PHE HZ H 7.081 0.020 1 953 94 94 PHE C C 176.429 0.3 1 954 94 94 PHE CA C 55.928 0.3 1 955 94 94 PHE CB C 40.696 0.3 1 956 94 94 PHE CD1 C 129.031 0.3 1 957 94 94 PHE CE1 C 128.704 0.3 1 958 94 94 PHE CZ C 126.473 0.3 1 959 94 94 PHE N N 115.035 0.3 1 960 95 95 ARG H H 7.280 0.020 1 961 95 95 ARG HA H 4.068 0.020 1 962 95 95 ARG HB2 H 1.920 0.020 2 963 95 95 ARG HB3 H 1.812 0.020 2 964 95 95 ARG HG2 H 1.664 0.020 1 965 95 95 ARG HG3 H 1.664 0.020 1 966 95 95 ARG HD2 H 3.093 0.020 1 967 95 95 ARG HD3 H 3.093 0.020 1 968 95 95 ARG C C 174.672 0.3 1 969 95 95 ARG CA C 58.192 0.3 1 970 95 95 ARG CB C 29.830 0.3 1 971 95 95 ARG CG C 27.139 0.3 1 972 95 95 ARG CD C 43.197 0.3 1 973 95 95 ARG N N 120.026 0.3 1 974 96 96 ASP H H 8.745 0.020 1 975 96 96 ASP HA H 4.516 0.020 1 976 96 96 ASP HB2 H 2.760 0.020 2 977 96 96 ASP HB3 H 2.543 0.020 2 978 96 96 ASP C C 176.210 0.3 1 979 96 96 ASP CA C 53.233 0.3 1 980 96 96 ASP CB C 39.742 0.3 1 981 96 96 ASP N N 116.147 0.3 1 982 97 97 ARG H H 7.362 0.020 1 983 97 97 ARG HA H 4.431 0.020 1 984 97 97 ARG HB2 H 2.044 0.020 2 985 97 97 ARG HB3 H 1.589 0.020 2 986 97 97 ARG HG2 H 1.864 0.020 1 987 97 97 ARG HG3 H 1.864 0.020 1 988 97 97 ARG CA C 53.130 0.3 1 989 97 97 ARG CB C 28.172 0.3 1 990 97 97 ARG N N 120.493 0.3 1 991 98 98 PRO HA H 4.421 0.020 1 992 98 98 PRO HB2 H 2.311 0.020 2 993 98 98 PRO HB3 H 1.703 0.020 2 994 98 98 PRO HG2 H 1.871 0.020 2 995 98 98 PRO HG3 H 1.583 0.020 2 996 98 98 PRO HD2 H 3.775 0.020 2 997 98 98 PRO HD3 H 3.568 0.020 2 998 98 98 PRO CA C 62.989 0.3 1 999 98 98 PRO CB C 31.810 0.3 1 1000 98 98 PRO CG C 27.801 0.3 1 1001 98 98 PRO CD C 49.815 0.3 1 1002 99 99 VAL H H 8.030 0.020 1 1003 99 99 VAL HA H 4.947 0.020 1 1004 99 99 VAL HB H 1.888 0.020 1 1005 99 99 VAL HG1 H 0.935 0.020 1 1006 99 99 VAL HG2 H 0.818 0.020 1 1007 99 99 VAL C C 175.111 0.3 1 1008 99 99 VAL CA C 60.160 0.3 1 1009 99 99 VAL CB C 35.266 0.3 1 1010 99 99 VAL CG1 C 20.865 0.3 1 1011 99 99 VAL CG2 C 22.018 0.3 1 1012 99 99 VAL N N 116.857 0.3 1 1013 100 100 LEU H H 9.422 0.020 1 1014 100 100 LEU HA H 4.508 0.020 1 1015 100 100 LEU HB2 H 1.559 0.020 2 1016 100 100 LEU HB3 H 1.007 0.020 2 1017 100 100 LEU HG H 1.364 0.020 1 1018 100 100 LEU HD1 H 0.259 0.020 1 1019 100 100 LEU HD2 H 0.615 0.020 1 1020 100 100 LEU C C 174.257 0.3 1 1021 100 100 LEU CA C 52.999 0.3 1 1022 100 100 LEU CB C 44.685 0.3 1 1023 100 100 LEU CG C 26.632 0.3 1 1024 100 100 LEU CD1 C 26.039 0.3 1 1025 100 100 LEU CD2 C 23.729 0.3 1 1026 100 100 LEU N N 129.675 0.3 1 1027 101 101 GLN H H 8.526 0.020 1 1028 101 101 GLN HA H 4.644 0.020 1 1029 101 101 GLN HB2 H 1.838 0.020 2 1030 101 101 GLN HB3 H 1.939 0.020 2 1031 101 101 GLN HG2 H 2.282 0.020 2 1032 101 101 GLN HG3 H 2.247 0.020 2 1033 101 101 GLN HE21 H 6.772 0.020 1 1034 101 101 GLN HE22 H 7.452 0.020 1 1035 101 101 GLN C C 175.453 0.3 1 1036 101 101 GLN CA C 55.391 0.3 1 1037 101 101 GLN CB C 29.994 0.3 1 1038 101 101 GLN CG C 33.954 0.3 1 1039 101 101 GLN N N 125.410 0.3 1 1040 101 101 GLN NE2 N 111.920 0.3 1 1041 102 102 LYS H H 8.246 0.020 1 1042 102 102 LYS HA H 4.032 0.020 1 1043 102 102 LYS HB2 H 1.582 0.020 2 1044 102 102 LYS HB3 H 1.438 0.020 2 1045 102 102 LYS HG2 H 1.541 0.020 2 1046 102 102 LYS HG3 H 1.439 0.020 2 1047 102 102 LYS HD2 H 1.275 0.020 2 1048 102 102 LYS HD3 H 0.885 0.020 2 1049 102 102 LYS HE2 H 2.683 0.020 2 1050 102 102 LYS HE3 H 2.606 0.020 2 1051 102 102 LYS CA C 54.340 0.3 1 1052 102 102 LYS CB C 32.763 0.3 1 1053 102 102 LYS CG C 29.883 0.3 1 1054 102 102 LYS CD C 25.491 0.3 1 1055 102 102 LYS CE C 41.536 0.3 1 1056 102 102 LYS N N 122.181 0.3 1 1057 103 103 PRO HA H 4.225 0.020 1 1058 103 103 PRO HB2 H 2.211 0.020 2 1059 103 103 PRO HB3 H 1.951 0.020 2 1060 103 103 PRO HG2 H 1.873 0.020 2 1061 103 103 PRO HG3 H 1.835 0.020 2 1062 103 103 PRO HD2 H 3.583 0.020 2 1063 103 103 PRO HD3 H 3.387 0.020 2 1064 103 103 PRO CA C 61.781 0.3 1 1065 103 103 PRO CB C 34.105 0.3 1 1066 103 103 PRO CG C 24.661 0.3 1 1067 103 103 PRO CD C 50.405 0.3 1 1068 104 104 PHE H H 7.957 0.020 1 1069 104 104 PHE HA H 5.135 0.020 1 1070 104 104 PHE HB2 H 3.166 0.020 1 1071 104 104 PHE HB3 H 3.166 0.020 1 1072 104 104 PHE HD1 H 7.098 0.020 1 1073 104 104 PHE HD2 H 7.098 0.020 1 1074 104 104 PHE HE1 H 7.052 0.020 1 1075 104 104 PHE HE2 H 7.052 0.020 1 1076 104 104 PHE C C 175.258 0.3 1 1077 104 104 PHE CA C 55.192 0.3 1 1078 104 104 PHE CB C 40.171 0.3 1 1079 104 104 PHE CD1 C 129.108 0.3 1 1080 104 104 PHE CE1 C 128.171 0.3 1 1081 104 104 PHE N N 119.716 0.3 1 1082 105 105 THR H H 8.125 0.020 1 1083 105 105 THR HA H 4.619 0.020 1 1084 105 105 THR HB H 4.470 0.020 1 1085 105 105 THR HG2 H 1.206 0.020 1 1086 105 105 THR C C 174.452 0.3 1 1087 105 105 THR CA C 58.826 0.3 1 1088 105 105 THR CB C 72.489 0.3 1 1089 105 105 THR CG2 C 21.452 0.3 1 1090 105 105 THR N N 109.773 0.3 1 1091 106 106 MET H H 8.497 0.020 1 1092 106 106 MET HA H 3.066 0.020 1 1093 106 106 MET HB2 H 1.757 0.020 2 1094 106 106 MET HB3 H 1.405 0.020 2 1095 106 106 MET HG2 H 2.216 0.020 2 1096 106 106 MET HG3 H 2.162 0.020 2 1097 106 106 MET HE H 2.020 0.020 1 1098 106 106 MET C C 177.381 0.3 1 1099 106 106 MET CA C 59.541 0.3 1 1100 106 106 MET CB C 31.850 0.3 1 1101 106 106 MET CG C 31.036 0.3 1 1102 106 106 MET CE C 16.728 0.3 1 1103 106 106 MET N N 122.522 0.3 1 1104 107 107 ASP H H 8.200 0.020 1 1105 107 107 ASP HA H 4.252 0.020 1 1106 107 107 ASP HB2 H 2.415 0.020 2 1107 107 107 ASP HB3 H 2.493 0.020 2 1108 107 107 ASP CA C 56.784 0.3 1 1109 107 107 ASP CB C 41.026 0.3 1 1110 107 107 ASP N N 116.432 0.3 1 1111 108 108 GLY H H 7.894 0.020 1 1112 108 108 GLY HA2 H 4.049 0.020 2 1113 108 108 GLY HA3 H 3.687 0.020 2 1114 108 108 GLY C C 177.259 0.3 1 1115 108 108 GLY CA C 46.637 0.3 1 1116 108 108 GLY N N 107.798 0.3 1 1117 109 109 VAL H H 8.044 0.020 1 1118 109 109 VAL HA H 3.339 0.020 1 1119 109 109 VAL HB H 2.019 0.020 1 1120 109 109 VAL HG1 H 0.846 0.020 1 1121 109 109 VAL HG2 H 0.611 0.020 1 1122 109 109 VAL C C 177.577 0.3 1 1123 109 109 VAL CA C 66.862 0.3 1 1124 109 109 VAL CB C 31.066 0.3 1 1125 109 109 VAL CG1 C 24.268 0.3 1 1126 109 109 VAL CG2 C 21.432 0.3 1 1127 109 109 VAL N N 123.433 0.3 1 1128 110 110 ALA H H 8.410 0.020 1 1129 110 110 ALA HA H 3.825 0.020 1 1130 110 110 ALA HB H 1.303 0.020 1 1131 110 110 ALA C C 181.141 0.3 1 1132 110 110 ALA CA C 55.576 0.3 1 1133 110 110 ALA CB C 17.887 0.3 1 1134 110 110 ALA N N 121.812 0.3 1 1135 111 111 LYS H H 8.176 0.020 1 1136 111 111 LYS HA H 3.928 0.020 1 1137 111 111 LYS HB2 H 1.799 0.020 2 1138 111 111 LYS HB3 H 1.850 0.020 2 1139 111 111 LYS HG2 H 1.554 0.020 2 1140 111 111 LYS HG3 H 1.362 0.020 2 1141 111 111 LYS HD2 H 1.559 0.020 2 1142 111 111 LYS HD3 H 1.612 0.020 2 1143 111 111 LYS HE2 H 2.909 0.020 1 1144 111 111 LYS HE3 H 2.909 0.020 1 1145 111 111 LYS C C 179.139 0.3 1 1146 111 111 LYS CA C 59.347 0.3 1 1147 111 111 LYS CB C 32.534 0.3 1 1148 111 111 LYS CG C 25.861 0.3 1 1149 111 111 LYS CD C 29.028 0.3 1 1150 111 111 LYS CE C 42.023 0.3 1 1151 111 111 LYS N N 118.335 0.3 1 1152 112 112 ALA H H 7.793 0.020 1 1153 112 112 ALA HA H 4.107 0.020 1 1154 112 112 ALA HB H 1.342 0.020 1 1155 112 112 ALA C C 178.630 0.3 1 1156 112 112 ALA CA C 54.880 0.3 1 1157 112 112 ALA CB C 18.329 0.3 1 1158 112 112 ALA N N 123.437 0.3 1 1159 113 113 LEU H H 8.029 0.020 1 1160 113 113 LEU HA H 3.810 0.020 1 1161 113 113 LEU HB2 H 1.772 0.020 2 1162 113 113 LEU HB3 H 1.272 0.020 2 1163 113 113 LEU HG H 1.300 0.020 1 1164 113 113 LEU HD1 H 0.610 0.020 1 1165 113 113 LEU HD2 H 0.508 0.020 1 1166 113 113 LEU C C 180.018 0.3 1 1167 113 113 LEU CA C 57.134 0.3 1 1168 113 113 LEU CB C 40.787 0.3 1 1169 113 113 LEU CG C 27.035 0.3 1 1170 113 113 LEU CD1 C 26.389 0.3 1 1171 113 113 LEU CD2 C 21.643 0.3 1 1172 113 113 LEU N N 114.033 0.3 1 1173 114 114 ALA H H 7.830 0.020 1 1174 114 114 ALA HA H 4.009 0.020 1 1175 114 114 ALA HB H 1.405 0.020 1 1176 114 114 ALA C C 180.311 0.3 1 1177 114 114 ALA CA C 54.593 0.3 1 1178 114 114 ALA CB C 17.659 0.3 1 1179 114 114 ALA N N 120.869 0.3 1 1180 115 115 ALA H H 7.513 0.020 1 1181 115 115 ALA HA H 4.130 0.020 1 1182 115 115 ALA HB H 1.468 0.020 1 1183 115 115 ALA C C 179.261 0.3 1 1184 115 115 ALA CA C 53.672 0.3 1 1185 115 115 ALA CB C 17.905 0.3 1 1186 115 115 ALA N N 120.147 0.3 1 1187 116 116 LEU H H 7.325 0.020 1 1188 116 116 LEU HA H 4.025 0.020 1 1189 116 116 LEU HB2 H 1.918 0.020 2 1190 116 116 LEU HB3 H 1.267 0.020 2 1191 116 116 LEU HG H 1.592 0.020 1 1192 116 116 LEU HD1 H 0.629 0.020 1 1193 116 116 LEU HD2 H 0.602 0.020 1 1194 116 116 LEU C C 177.406 0.3 1 1195 116 116 LEU CA C 55.617 0.3 1 1196 116 116 LEU CB C 41.833 0.3 1 1197 116 116 LEU CG C 26.905 0.3 1 1198 116 116 LEU CD1 C 25.446 0.3 1 1199 116 116 LEU CD2 C 22.670 0.3 1 1200 116 116 LEU N N 115.801 0.3 1 1201 117 117 LEU H H 7.357 0.020 1 1202 117 117 LEU HA H 4.208 0.020 1 1203 117 117 LEU HB2 H 1.699 0.020 2 1204 117 117 LEU HB3 H 1.581 0.020 2 1205 117 117 LEU HG H 1.599 0.020 1 1206 117 117 LEU HD1 H 0.767 0.020 1 1207 117 117 LEU HD2 H 0.860 0.020 1 1208 117 117 LEU C C 176.844 0.3 1 1209 117 117 LEU CA C 54.747 0.3 1 1210 117 117 LEU CB C 41.999 0.3 1 1211 117 117 LEU CG C 26.583 0.3 1 1212 117 117 LEU CD1 C 22.965 0.3 1 1213 117 117 LEU CD2 C 25.203 0.3 1 1214 117 117 LEU N N 117.531 0.3 1 1215 118 118 VAL H H 7.285 0.020 1 1216 118 118 VAL HA H 4.234 0.020 1 1217 118 118 VAL HB H 2.048 0.020 1 1218 118 118 VAL HG1 H 0.903 0.020 1 1219 118 118 VAL HG2 H 0.870 0.020 1 1220 118 118 VAL CA C 60.345 0.3 1 1221 118 118 VAL CB C 32.210 0.3 1 1222 118 118 VAL CG1 C 20.708 0.3 1 1223 118 118 VAL N N 121.103 0.3 1 1224 119 119 PRO HA H 4.335 0.020 1 1225 119 119 PRO HB2 H 2.238 0.020 2 1226 119 119 PRO HB3 H 1.809 0.020 2 1227 119 119 PRO HG2 H 1.915 0.020 1 1228 119 119 PRO HG3 H 1.915 0.020 1 1229 119 119 PRO HD2 H 3.872 0.020 2 1230 119 119 PRO HD3 H 3.584 0.020 2 1231 119 119 PRO CA C 63.179 0.3 1 1232 119 119 PRO CB C 31.999 0.3 1 1233 119 119 PRO CG C 27.417 0.3 1 1234 119 119 PRO CD C 51.021 0.3 1 1235 120 120 ARG H H 8.452 0.020 1 1236 120 120 ARG HA H 4.250 0.020 1 1237 120 120 ARG HB2 H 1.820 0.020 2 1238 120 120 ARG HB3 H 1.713 0.020 2 1239 120 120 ARG HG2 H 1.641 0.020 2 1240 120 120 ARG HG3 H 1.598 0.020 2 1241 120 120 ARG HD2 H 3.129 0.020 1 1242 120 120 ARG HD3 H 3.129 0.020 1 1243 120 120 ARG C C 176.966 0.3 1 1244 120 120 ARG CA C 56.289 0.3 1 1245 120 120 ARG CB C 30.694 0.3 1 1246 120 120 ARG CG C 27.105 0.3 1 1247 120 120 ARG CD C 43.165 0.3 1 1248 120 120 ARG N N 122.049 0.3 1 1249 121 121 GLY H H 8.410 0.020 1 1250 121 121 GLY HA2 H 3.918 0.020 1 1251 121 121 GLY HA3 H 3.918 0.020 1 1252 121 121 GLY C C 174.037 0.3 1 1253 121 121 GLY CA C 45.164 0.3 1 1254 121 121 GLY N N 109.689 0.3 1 1255 122 122 SER H H 8.128 0.020 1 1256 122 122 SER HA H 4.396 0.020 1 1257 122 122 SER HB2 H 3.771 0.020 1 1258 122 122 SER HB3 H 3.771 0.020 1 1259 122 122 SER C C 174.648 0.3 1 1260 122 122 SER CA C 58.114 0.3 1 1261 122 122 SER CB C 63.799 0.3 1 1262 122 122 SER N N 115.439 0.3 1 1263 123 123 VAL H H 8.073 0.020 1 1264 123 123 VAL HA H 4.018 0.020 1 1265 123 123 VAL HB H 1.982 0.020 1 1266 123 123 VAL HG1 H 0.780 0.020 1 1267 123 123 VAL HG2 H 0.821 0.020 1 1268 123 123 VAL C C 175.917 0.3 1 1269 123 123 VAL CA C 62.260 0.3 1 1270 123 123 VAL CB C 32.610 0.3 1 1271 123 123 VAL CG1 C 20.968 0.3 1 1272 123 123 VAL CG2 C 20.222 0.3 1 1273 123 123 VAL N N 121.284 0.3 1 1274 124 124 GLU H H 8.316 0.020 1 1275 124 124 GLU HA H 4.120 0.020 1 1276 124 124 GLU HB2 H 1.764 0.020 2 1277 124 124 GLU HB3 H 1.813 0.020 2 1278 124 124 GLU HG2 H 2.059 0.020 2 1279 124 124 GLU HG3 H 2.118 0.020 2 1280 124 124 GLU C C 176.039 0.3 1 1281 124 124 GLU CA C 56.446 0.3 1 1282 124 124 GLU CB C 30.198 0.3 1 1283 124 124 GLU CG C 36.098 0.3 1 1284 124 124 GLU N N 123.718 0.3 1 1285 125 125 HIS H H 8.250 0.020 1 1286 125 125 HIS HA H 4.117 0.020 1 1287 125 125 HIS C C 173.842 0.3 1 1288 125 125 HIS CA C 56.450 0.3 1 1289 125 125 HIS CB C 30.018 0.3 1 1290 125 125 HIS N N 120.281 0.3 1 1291 126 126 HIS H H 8.077 0.020 1 1292 126 126 HIS HA H 4.359 0.020 1 1293 126 126 HIS HB2 H 3.136 0.020 2 1294 126 126 HIS HB3 H 3.019 0.020 2 1295 126 126 HIS CA C 57.117 0.3 1 1296 126 126 HIS CB C 30.065 0.3 1 1297 126 126 HIS N N 125.180 0.3 1 stop_ save_