data_17235 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a putative acyl carrier protein from Anaplasma phagocytophilum. Seattle Structural Genomics Center for Infectious Disease (SSGCID) target AnphA.01018.a ; _BMRB_accession_number 17235 _BMRB_flat_file_name bmr17235.str _Entry_type original _Submission_date 2010-10-02 _Accession_date 2010-10-02 _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 Buchko Garry W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 481 "13C chemical shifts" 370 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-10-20 original author . stop_ _Original_release_date 2010-10-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of a putative acyl carrier protein from Anaplasma phagocytophilum, the bacterium responsible for human granulocytic ehrlichiosis.' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buchko Garry W. . 2 Hewitt Stephan N. . 3 Napuli Alberto J. . 4 'Van Voorhis' Wesley C . 5 Myler Peter J. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ACP18 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ACP18 $ACP18 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_ACP18 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ACP18 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; PGSMVSEEIKAQVMESVIGC LKLNDEQKQILSGTTNLAKD FNLDSLDFVDLIMSLEERFS LEISDEDAQKLETVDDICRY IASKSSDA ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 GLY 3 SER 4 MET 5 VAL 6 SER 7 GLU 8 GLU 9 ILE 10 LYS 11 ALA 12 GLN 13 VAL 14 MET 15 GLU 16 SER 17 VAL 18 ILE 19 GLY 20 CYS 21 LEU 22 LYS 23 LEU 24 ASN 25 ASP 26 GLU 27 GLN 28 LYS 29 GLN 30 ILE 31 LEU 32 SER 33 GLY 34 THR 35 THR 36 ASN 37 LEU 38 ALA 39 LYS 40 ASP 41 PHE 42 ASN 43 LEU 44 ASP 45 SER 46 LEU 47 ASP 48 PHE 49 VAL 50 ASP 51 LEU 52 ILE 53 MET 54 SER 55 LEU 56 GLU 57 GLU 58 ARG 59 PHE 60 SER 61 LEU 62 GLU 63 ILE 64 SER 65 ASP 66 GLU 67 ASP 68 ALA 69 GLN 70 LYS 71 LEU 72 GLU 73 THR 74 VAL 75 ASP 76 ASP 77 ILE 78 CYS 79 ARG 80 TYR 81 ILE 82 ALA 83 SER 84 LYS 85 SER 86 SER 87 ASP 88 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 PDB 2L4B "Solution Structure Of A Putative Acyl Carrier Protein From Anaplasma Phagocytophilum. Seattle Structural Genomics Center For In" 100.00 88 100.00 100.00 4.45e-54 GB ABD44176 "putative acyl carrier protein [Anaplasma phagocytophilum str. HZ]" 95.45 84 98.81 100.00 1.13e-49 GB AGR78947 "acyl carrier protein [Anaplasma phagocytophilum str. HZ2]" 98.86 104 97.70 97.70 8.09e-51 GB AGR80194 "acyl carrier protein [Anaplasma phagocytophilum str. JM]" 98.86 104 97.70 97.70 8.09e-51 GB AGR81449 "acyl carrier protein [Anaplasma phagocytophilum str. Dog2]" 98.86 104 97.70 97.70 8.09e-51 GB EOA61179 "acyl carrier protein [Anaplasma phagocytophilum str. HGE1]" 98.86 104 97.70 97.70 8.09e-51 REF WP_044104281 "acyl carrier protein [Anaplasma phagocytophilum]" 85.23 75 100.00 100.00 6.31e-44 REF WP_044105205 "acyl carrier protein [Anaplasma phagocytophilum]" 85.23 75 98.67 100.00 1.04e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ACP18 'Anaplasma phagocytophilum' 948 Eubacteria . Anaplasma phagocytophilum 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 $ACP18 'recombinant technology' . Escherichia coli BL21 AVA0421 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ACP18 . mM 1 2 '[U-100% 13C; U-100% 15N]' 'sodium chloride' 100 mM . . 'natural abundance' TRIS 20 mM . . 'natural abundance' H2O 93 % . . 'natural abundance' D2O 7 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ACP18 . mM 1 2 '[U-98% 15N]' 'sodium chloride' 100 mM . . 'natural abundance' TRIS 20 mM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_deuterium_exchange_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'deuterium exchange' _Sample_label $sample_2 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' 0.12 0.01 M pH 7 0.1 pH pressure 1 . atm temperature 293 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Felix $SPARKY stop_ loop_ _Experiment_label '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ACP18 _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 PRO HA H 4.49 0.02 1 2 1 1 PRO HB2 H 2.33 0.02 2 3 1 1 PRO HB3 H 2.33 0.02 2 4 1 1 PRO HD2 H 3.63 0.02 2 5 1 1 PRO HD3 H 3.60 0.02 2 6 1 1 PRO HG2 H 2.06 0.02 2 7 1 1 PRO HG3 H 2.06 0.02 2 8 1 1 PRO C C 177.4 0.2 1 9 1 1 PRO CA C 63.5 0.2 1 10 1 1 PRO CB C 32.2 0.2 1 11 1 1 PRO CD C 49.6 0.2 1 12 1 1 PRO CG C 27.1 0.2 1 13 2 2 GLY H H 8.70 0.02 1 14 2 2 GLY HA2 H 3.99 0.02 2 15 2 2 GLY HA3 H 3.99 0.02 2 16 2 2 GLY C C 174.2 0.2 1 17 2 2 GLY CA C 45.2 0.2 1 18 2 2 GLY N N 109.9 0.2 1 19 3 3 SER H H 8.18 0.02 1 20 3 3 SER HA H 4.02 0.02 1 21 3 3 SER HB2 H 3.89 0.02 2 22 3 3 SER HB3 H 3.89 0.02 2 23 3 3 SER C C 174.4 0.2 1 24 3 3 SER CA C 58.6 0.2 1 25 3 3 SER CB C 63.8 0.2 1 26 3 3 SER N N 115.7 0.2 1 27 4 4 MET H H 8.47 0.02 1 28 4 4 MET HA H 4.50 0.02 1 29 4 4 MET HB2 H 2.08 0.02 2 30 4 4 MET HB3 H 2.03 0.02 2 31 4 4 MET HE H 2.11 0.02 1 32 4 4 MET C C 176.1 0.2 1 33 4 4 MET CA C 55.6 0.2 1 34 4 4 MET CB C 33.2 0.2 1 35 4 4 MET CE C 17.0 0.2 1 36 4 4 MET CG C 32.0 0.2 1 37 4 4 MET N N 122.2 0.2 1 38 5 5 VAL H H 8.29 0.02 1 39 5 5 VAL HA H 4.02 0.02 1 40 5 5 VAL HB H 2.08 0.02 1 41 5 5 VAL HG1 H 0.97 0.02 2 42 5 5 VAL HG2 H 0.97 0.02 2 43 5 5 VAL C C 176.2 0.2 1 44 5 5 VAL CA C 62.4 0.2 1 45 5 5 VAL CB C 32.6 0.2 1 46 5 5 VAL CG1 C 21.8 0.2 2 47 5 5 VAL CG2 C 21.8 0.2 2 48 5 5 VAL N N 121.1 0.2 1 49 6 6 SER H H 8.32 0.02 1 50 6 6 SER HA H 4.36 0.02 1 51 6 6 SER HB2 H 4.20 0.02 2 52 6 6 SER HB3 H 3.95 0.02 2 53 6 6 SER C C 175.7 0.2 1 54 6 6 SER CA C 58.8 0.2 1 55 6 6 SER CB C 63.7 0.2 1 56 6 6 SER N N 120.7 0.2 1 57 7 7 GLU H H 9.03 0.02 1 58 7 7 GLU HA H 4.07 0.02 1 59 7 7 GLU HB2 H 2.13 0.02 2 60 7 7 GLU HB3 H 2.06 0.02 2 61 7 7 GLU C C 178.8 0.2 1 62 7 7 GLU CA C 59.2 0.2 1 63 7 7 GLU CB C 29.2 0.2 1 64 7 7 GLU CG C 36.3 0.2 1 65 7 7 GLU N N 123.6 0.2 1 66 8 8 GLU H H 8.34 0.02 1 67 8 8 GLU HA H 4.22 0.02 1 68 8 8 GLU HG2 H 2.34 0.02 2 69 8 8 GLU HG3 H 2.34 0.02 2 70 8 8 GLU CA C 59.5 0.2 1 71 8 8 GLU CB C 29.2 0.2 1 72 8 8 GLU CG C 36.6 0.2 1 73 8 8 GLU N N 120.3 0.2 1 74 9 9 ILE H H 7.79 0.02 1 75 9 9 ILE HA H 3.89 0.02 1 76 9 9 ILE HB H 1.91 0.02 1 77 9 9 ILE HD1 H 0.87 0.02 1 78 9 9 ILE HG12 H 1.73 0.02 2 79 9 9 ILE HG13 H 1.15 0.02 2 80 9 9 ILE HG2 H 0.83 0.02 1 81 9 9 ILE C C 177.6 0.2 1 82 9 9 ILE CA C 65.1 0.2 1 83 9 9 ILE CB C 37.9 0.2 1 84 9 9 ILE CD1 C 12.7 0.2 1 85 9 9 ILE CG1 C 29.2 0.2 1 86 9 9 ILE CG2 C 17.5 0.2 1 87 9 9 ILE N N 120.2 0.2 1 88 10 10 LYS H H 8.04 0.02 1 89 10 10 LYS HA H 4.02 0.02 1 90 10 10 LYS HB2 H 1.89 0.02 2 91 10 10 LYS HB3 H 1.89 0.02 2 92 10 10 LYS HD2 H 1.46 0.02 2 93 10 10 LYS HD3 H 1.29 0.02 2 94 10 10 LYS C C 177.8 0.2 1 95 10 10 LYS CA C 60.6 0.2 1 96 10 10 LYS CB C 32.0 0.2 1 97 10 10 LYS CD C 29.5 0.2 1 98 10 10 LYS CE C 41.8 0.2 1 99 10 10 LYS CG C 24.9 0.2 1 100 10 10 LYS N N 119.4 0.2 1 101 11 11 ALA H H 8.12 0.02 1 102 11 11 ALA HA H 4.11 0.02 1 103 11 11 ALA HB H 1.56 0.02 1 104 11 11 ALA C C 180.9 0.2 1 105 11 11 ALA CA C 55.4 0.2 1 106 11 11 ALA CB C 18.0 0.2 1 107 11 11 ALA N N 119.8 0.2 1 108 12 12 GLN H H 7.83 0.02 1 109 12 12 GLN HA H 4.16 0.02 1 110 12 12 GLN HB2 H 2.54 0.02 2 111 12 12 GLN HB3 H 2.12 0.02 2 112 12 12 GLN HE21 H 7.29 0.02 2 113 12 12 GLN HE22 H 6.80 0.02 2 114 12 12 GLN HG2 H 2.72 0.02 2 115 12 12 GLN HG3 H 2.36 0.02 2 116 12 12 GLN C C 179.2 0.2 1 117 12 12 GLN CA C 59.1 0.2 1 118 12 12 GLN CB C 29.9 0.2 1 119 12 12 GLN CG C 34.8 0.2 1 120 12 12 GLN N N 117.6 0.2 1 121 12 12 GLN NE2 N 110.6 0.2 1 122 13 13 VAL H H 9.03 0.02 1 123 13 13 VAL HA H 3.62 0.02 1 124 13 13 VAL HB H 2.23 0.02 1 125 13 13 VAL HG1 H 1.04 0.02 2 126 13 13 VAL HG2 H 0.97 0.02 2 127 13 13 VAL C C 178.0 0.2 1 128 13 13 VAL CA C 67.6 0.2 1 129 13 13 VAL CB C 31.4 0.2 1 130 13 13 VAL CG1 C 24.9 0.2 2 131 13 13 VAL CG2 C 22.5 0.2 2 132 13 13 VAL N N 121.7 0.2 1 133 14 14 MET H H 8.82 0.02 1 134 14 14 MET HA H 3.97 0.02 1 135 14 14 MET HB2 H 2.36 0.02 2 136 14 14 MET HB3 H 2.01 0.02 2 137 14 14 MET HE H 1.97 0.02 1 138 14 14 MET HG2 H 2.76 0.02 2 139 14 14 MET HG3 H 2.54 0.02 2 140 14 14 MET C C 177.5 0.2 1 141 14 14 MET CA C 59.3 0.2 1 142 14 14 MET CB C 31.7 0.2 1 143 14 14 MET CE C 16.9 0.2 1 144 14 14 MET CG C 33.4 0.2 1 145 14 14 MET N N 118.0 0.2 1 146 15 15 GLU H H 7.84 0.02 1 147 15 15 GLU HA H 3.99 0.02 1 148 15 15 GLU HB2 H 2.19 0.02 2 149 15 15 GLU HB3 H 2.19 0.02 2 150 15 15 GLU HG2 H 2.43 0.02 2 151 15 15 GLU HG3 H 2.23 0.02 2 152 15 15 GLU C C 180.0 0.2 1 153 15 15 GLU CA C 59.9 0.2 1 154 15 15 GLU CB C 29.8 0.2 1 155 15 15 GLU CG C 36.4 0.2 1 156 15 15 GLU N N 117.3 0.2 1 157 16 16 SER H H 8.05 0.02 1 158 16 16 SER HA H 4.36 0.02 1 159 16 16 SER HB2 H 4.09 0.02 2 160 16 16 SER HB3 H 3.88 0.02 2 161 16 16 SER C C 176.0 0.2 1 162 16 16 SER CA C 63.2 0.2 1 163 16 16 SER CB C 63.5 0.2 1 164 16 16 SER N N 117.0 0.2 1 165 17 17 VAL H H 8.70 0.02 1 166 17 17 VAL HA H 3.47 0.02 1 167 17 17 VAL HB H 2.32 0.02 1 168 17 17 VAL HG1 H 1.05 0.02 2 169 17 17 VAL HG2 H 1.05 0.02 2 170 17 17 VAL C C 176.8 0.2 1 171 17 17 VAL CA C 67.3 0.2 1 172 17 17 VAL CB C 31.7 0.2 1 173 17 17 VAL CG1 C 23.4 0.2 2 174 17 17 VAL CG2 C 23.4 0.2 2 175 17 17 VAL N N 122.7 0.2 1 176 18 18 ILE H H 8.41 0.02 1 177 18 18 ILE HA H 3.34 0.02 1 178 18 18 ILE HB H 1.82 0.02 1 179 18 18 ILE HD1 H 0.87 0.02 1 180 18 18 ILE HG12 H 1.79 0.02 2 181 18 18 ILE HG13 H 0.82 0.02 2 182 18 18 ILE HG2 H 0.90 0.02 1 183 18 18 ILE C C 178.5 0.2 1 184 18 18 ILE CA C 65.9 0.2 1 185 18 18 ILE CB C 38.5 0.2 1 186 18 18 ILE CD1 C 13.6 0.2 1 187 18 18 ILE CG1 C 31.2 0.2 1 188 18 18 ILE CG2 C 18.0 0.2 1 189 18 18 ILE N N 118.0 0.2 1 190 19 19 GLY H H 8.07 0.02 1 191 19 19 GLY HA2 H 4.01 0.02 2 192 19 19 GLY HA3 H 3.95 0.02 2 193 19 19 GLY C C 176.3 0.2 1 194 19 19 GLY CA C 46.7 0.2 1 195 19 19 GLY N N 104.3 0.2 1 196 20 20 CYS H H 8.56 0.02 1 197 20 20 CYS HA H 4.34 0.02 1 198 20 20 CYS HB2 H 2.92 0.02 2 199 20 20 CYS HB3 H 2.86 0.02 2 200 20 20 CYS C C 176.1 0.2 1 201 20 20 CYS CA C 62.3 0.2 1 202 20 20 CYS CB C 27.8 0.2 1 203 20 20 CYS N N 119.3 0.2 1 204 21 21 LEU H H 7.85 0.02 1 205 21 21 LEU HA H 4.33 0.02 1 206 21 21 LEU HB2 H 1.69 0.02 2 207 21 21 LEU HB3 H 1.50 0.02 2 208 21 21 LEU HD1 H 0.75 0.02 2 209 21 21 LEU HD2 H 0.75 0.02 2 210 21 21 LEU HG H 1.50 0.02 1 211 21 21 LEU C C 175.5 0.2 1 212 21 21 LEU CA C 54.8 0.2 1 213 21 21 LEU CB C 40.1 0.2 1 214 21 21 LEU CD1 C 23.0 0.2 2 215 21 21 LEU CD2 C 23.0 0.2 2 216 21 21 LEU CG C 26.4 0.2 1 217 21 21 LEU N N 114.9 0.2 1 218 22 22 LYS H H 7.64 0.02 1 219 22 22 LYS HA H 3.95 0.02 1 220 22 22 LYS HE2 H 3.02 0.02 2 221 22 22 LYS HE3 H 3.02 0.02 2 222 22 22 LYS HG2 H 1.39 0.02 2 223 22 22 LYS HG3 H 1.33 0.02 2 224 22 22 LYS C C 176.2 0.2 1 225 22 22 LYS CA C 56.3 0.2 1 226 22 22 LYS CB C 29.1 . 1 227 22 22 LYS CE C 42.3 0.2 1 228 22 22 LYS CG C 24.6 0.2 1 229 22 22 LYS N N 116.3 0.2 1 230 23 23 LEU H H 7.32 0.02 1 231 23 23 LEU HA H 4.20 0.02 1 232 23 23 LEU HB2 H 1.50 0.02 2 233 23 23 LEU HB3 H 1.28 0.02 2 234 23 23 LEU HD1 H 0.12 0.02 2 235 23 23 LEU HD2 H 0.12 0.02 2 236 23 23 LEU HG H 0.53 0.02 1 237 23 23 LEU C C 177.5 0.2 1 238 23 23 LEU CA C 54.7 0.2 1 239 23 23 LEU CB C 41.9 0.2 1 240 23 23 LEU CD1 C 21.6 0.2 2 241 23 23 LEU CD2 C 21.6 0.2 2 242 23 23 LEU CG C 26.9 0.2 1 243 23 23 LEU N N 116.2 0.2 1 244 24 24 ASN H H 8.75 0.02 1 245 24 24 ASN HA H 4.75 0.02 1 246 24 24 ASN HB2 H 3.40 0.02 2 247 24 24 ASN HB3 H 2.91 0.02 2 248 24 24 ASN HD21 H 7.44 0.02 2 249 24 24 ASN HD22 H 7.09 0.02 2 250 24 24 ASN C C 175.5 0.2 1 251 24 24 ASN CA C 51.3 0.2 1 252 24 24 ASN CB C 38.5 0.2 1 253 24 24 ASN N N 120.2 0.2 1 254 24 24 ASN ND2 N 111.0 0.2 1 255 25 25 ASP H H 8.45 0.02 1 256 25 25 ASP HA H 4.27 0.02 1 257 25 25 ASP HB2 H 2.64 0.02 2 258 25 25 ASP HB3 H 2.64 0.02 2 259 25 25 ASP C C 178.3 0.2 1 260 25 25 ASP CA C 58.5 0.2 1 261 25 25 ASP CB C 40.4 0.2 1 262 25 25 ASP N N 116.8 0.2 1 263 26 26 GLU H H 8.18 0.02 1 264 26 26 GLU HA H 4.05 0.02 1 265 26 26 GLU HB2 H 2.13 0.02 2 266 26 26 GLU HB3 H 2.06 0.02 2 267 26 26 GLU HG2 H 2.29 0.02 2 268 26 26 GLU HG3 H 2.29 0.02 2 269 26 26 GLU C C 179.4 0.2 1 270 26 26 GLU CA C 59.8 0.2 1 271 26 26 GLU CB C 29.0 0.2 1 272 26 26 GLU CG C 36.8 0.2 1 273 26 26 GLU N N 120.5 0.2 1 274 27 27 GLN H H 8.49 0.02 1 275 27 27 GLN HA H 4.06 0.02 1 276 27 27 GLN HB2 H 2.16 0.02 2 277 27 27 GLN HB3 H 1.50 0.02 2 278 27 27 GLN HE21 H 7.59 0.02 2 279 27 27 GLN HE22 H 6.91 0.02 2 280 27 27 GLN HG2 H 2.72 0.02 2 281 27 27 GLN HG3 H 2.28 0.02 2 282 27 27 GLN C C 178.3 0.2 1 283 27 27 GLN CA C 58.3 0.2 1 284 27 27 GLN CB C 29.7 0.2 1 285 27 27 GLN CG C 34.3 0.2 1 286 27 27 GLN N N 119.7 0.2 1 287 27 27 GLN NE2 N 111.3 0.2 1 288 28 28 LYS H H 8.57 0.02 1 289 28 28 LYS HA H 3.76 0.02 1 290 28 28 LYS HB2 H 1.87 0.02 2 291 28 28 LYS HB3 H 1.87 0.02 2 292 28 28 LYS HG2 H 1.57 0.02 2 293 28 28 LYS HG3 H 1.28 0.02 2 294 28 28 LYS C C 178.2 0.2 1 295 28 28 LYS CA C 60.0 0.2 1 296 28 28 LYS CB C 32.6 0.2 1 297 28 28 LYS CD C 29.7 0.2 1 298 28 28 LYS CE C 41.9 0.2 1 299 28 28 LYS CG C 26.1 0.2 1 300 28 28 LYS N N 116.8 0.2 1 301 29 29 GLN H H 7.47 0.02 1 302 29 29 GLN HA H 4.15 0.02 1 303 29 29 GLN HB2 H 2.23 0.02 2 304 29 29 GLN HB3 H 2.22 0.02 2 305 29 29 GLN HE21 H 7.47 0.02 2 306 29 29 GLN HE22 H 6.87 0.02 2 307 29 29 GLN HG2 H 2.58 0.02 2 308 29 29 GLN HG3 H 2.51 0.02 2 309 29 29 GLN C C 177.4 0.2 1 310 29 29 GLN CA C 57.9 0.2 1 311 29 29 GLN CB C 28.9 0.2 1 312 29 29 GLN CG C 34.0 0.2 1 313 29 29 GLN N N 115.1 0.2 1 314 29 29 GLN NE2 N 112.0 0.2 1 315 30 30 ILE H H 7.25 0.02 1 316 30 30 ILE HA H 4.32 0.02 1 317 30 30 ILE HB H 2.16 0.02 1 318 30 30 ILE HD1 H 0.93 0.02 1 319 30 30 ILE HG12 H 1.59 0.02 2 320 30 30 ILE HG13 H 1.47 0.02 2 321 30 30 ILE HG2 H 1.00 0.02 1 322 30 30 ILE C C 176.1 0.2 1 323 30 30 ILE CA C 61.2 0.2 1 324 30 30 ILE CB C 39.1 0.2 1 325 30 30 ILE CD1 C 14.1 0.2 1 326 30 30 ILE CG1 C 27.6 0.2 1 327 30 30 ILE CG2 C 18.1 0.2 1 328 30 30 ILE N N 113.0 0.2 1 329 31 31 LEU H H 7.28 0.02 1 330 31 31 LEU HA H 4.34 0.02 1 331 31 31 LEU HB2 H 2.00 0.02 2 332 31 31 LEU HB3 H 1.57 0.02 2 333 31 31 LEU HD1 H 1.08 0.02 2 334 31 31 LEU HD2 H 1.08 0.02 2 335 31 31 LEU HG H 1.55 0.02 1 336 31 31 LEU C C 174.9 0.2 1 337 31 31 LEU CA C 56.1 0.2 1 338 31 31 LEU CB C 42.3 0.2 1 339 31 31 LEU CD1 C 24.1 0.2 2 340 31 31 LEU CD2 C 24.2 0.2 2 341 31 31 LEU CG C 26.8 0.2 1 342 31 31 LEU N N 123.3 0.2 1 343 32 32 SER H H 9.38 0.02 1 344 32 32 SER HA H 4.84 0.02 1 345 32 32 SER HB2 H 4.13 0.02 2 346 32 32 SER HB3 H 3.85 0.02 2 347 32 32 SER CA C 56.8 0.2 1 348 32 32 SER CB C 66.2 0.2 1 349 32 32 SER N N 123.8 0.2 1 350 33 33 GLY H H 9.02 0.02 1 351 33 33 GLY HA2 H 4.17 0.02 2 352 33 33 GLY HA3 H 3.67 0.02 2 353 33 33 GLY C C 174.0 0.2 1 354 33 33 GLY CA C 46.8 0.2 1 355 33 33 GLY N N 107.5 0.2 1 356 34 34 THR H H 7.70 0.02 1 357 34 34 THR HA H 4.42 0.02 1 358 34 34 THR HB H 4.52 0.02 1 359 34 34 THR HG2 H 1.23 0.02 1 360 34 34 THR C C 175.1 0.2 1 361 34 34 THR CA C 61.1 0.2 1 362 34 34 THR CB C 69.0 0.2 1 363 34 34 THR CG2 C 21.8 0.2 1 364 34 34 THR N N 103.7 0.2 1 365 35 35 THR H H 7.55 0.02 1 366 35 35 THR HA H 3.78 0.02 1 367 35 35 THR HB H 4.05 0.02 1 368 35 35 THR HG2 H 0.93 0.02 1 369 35 35 THR C C 173.6 0.2 1 370 35 35 THR CA C 65.0 0.2 1 371 35 35 THR CB C 69.5 0.2 1 372 35 35 THR CG2 C 22.2 0.2 1 373 35 35 THR N N 120.9 0.2 1 374 36 36 ASN H H 8.88 0.02 1 375 36 36 ASN HA H 4.58 0.02 1 376 36 36 ASN HB2 H 2.94 0.02 2 377 36 36 ASN HB3 H 2.56 0.02 2 378 36 36 ASN HD21 H 7.86 0.02 2 379 36 36 ASN HD22 H 7.02 0.02 2 380 36 36 ASN C C 174.2 0.2 1 381 36 36 ASN CA C 52.7 0.2 1 382 36 36 ASN CB C 38.1 0.2 1 383 36 36 ASN N N 128.0 0.2 1 384 36 36 ASN ND2 N 113.4 0.2 1 385 37 37 LEU H H 7.77 0.2 1 386 37 37 LEU HA H 3.74 0.02 1 387 37 37 LEU HB2 H 2.02 0.02 2 388 37 37 LEU HB3 H 1.40 0.02 2 389 37 37 LEU HD1 H 0.90 0.02 2 390 37 37 LEU HD2 H 0.90 0.02 2 391 37 37 LEU HG H 0.86 0.02 1 392 37 37 LEU C C 177.0 0.2 1 393 37 37 LEU CA C 58.6 0.2 1 394 37 37 LEU CB C 42.3 0.2 1 395 37 37 LEU CD1 C 23.6 0.2 2 396 37 37 LEU CD2 C 23.6 0.2 2 397 37 37 LEU CG C 25.6 0.2 1 398 37 37 LEU N N 125.5 0.2 1 399 38 38 ALA H H 9.16 0.02 1 400 38 38 ALA HA H 4.12 0.02 1 401 38 38 ALA HB H 1.40 0.02 1 402 38 38 ALA C C 179.9 0.2 1 403 38 38 ALA CA C 54.8 0.2 1 404 38 38 ALA CB C 18.2 0.2 1 405 38 38 ALA N N 117.8 0.2 1 406 39 39 LYS H H 7.73 0.02 1 407 39 39 LYS HA H 4.20 0.02 1 408 39 39 LYS HB2 H 1.67 0.02 2 409 39 39 LYS HB3 H 1.55 0.02 2 410 39 39 LYS HD2 H 1.63 0.02 2 411 39 39 LYS HD3 H 1.63 0.02 2 412 39 39 LYS HE2 H 2.97 0.02 2 413 39 39 LYS HE3 H 2.97 0.02 2 414 39 39 LYS HG2 H 1.44 0.02 2 415 39 39 LYS HG3 H 1.35 0.02 2 416 39 39 LYS C C 178.8 0.2 1 417 39 39 LYS CA C 58.1 0.2 1 418 39 39 LYS CB C 33.4 0.2 1 419 39 39 LYS CD C 29.0 0.2 1 420 39 39 LYS CE C 42.1 0.2 1 421 39 39 LYS CG C 25.0 0.2 1 422 39 39 LYS N N 115.4 0.2 1 423 40 40 ASP H H 8.76 0.02 1 424 40 40 ASP HA H 4.42 0.02 1 425 40 40 ASP HB2 H 2.08 0.02 2 426 40 40 ASP HB3 H 2.08 0.02 2 427 40 40 ASP C C 177.4 0.2 1 428 40 40 ASP CA C 56.7 0.2 1 429 40 40 ASP CB C 39.5 0.2 1 430 40 40 ASP N N 118.1 0.2 1 431 41 41 PHE H H 7.27 0.02 1 432 41 41 PHE HA H 5.16 0.02 1 433 41 41 PHE HB2 H 3.39 0.02 2 434 41 41 PHE HB3 H 3.10 0.02 2 435 41 41 PHE HD1 H 7.21 0.02 3 436 41 41 PHE HD2 H 7.21 0.02 3 437 41 41 PHE HE1 H 7.16 0.02 3 438 41 41 PHE HE2 H 7.16 0.02 3 439 41 41 PHE HZ H 7.09 0.02 1 440 41 41 PHE C C 174.5 0.2 1 441 41 41 PHE CA C 54.6 0.2 1 442 41 41 PHE CB C 38.1 0.2 1 443 41 41 PHE CD1 C 130.7 0.2 3 444 41 41 PHE CD2 C 130.7 0.2 3 445 41 41 PHE CE1 C 130.7 0.2 3 446 41 41 PHE CE2 C 130.7 0.2 3 447 41 41 PHE CZ C 128.9 0.2 1 448 41 41 PHE N N 114.3 0.2 1 449 42 42 ASN H H 7.58 0.02 1 450 42 42 ASN HA H 4.56 0.02 1 451 42 42 ASN HB2 H 3.05 0.02 2 452 42 42 ASN HB3 H 2.74 0.02 2 453 42 42 ASN HD21 H 7.63 0.02 2 454 42 42 ASN HD22 H 6.84 0.02 2 455 42 42 ASN C C 174.4 0.2 1 456 42 42 ASN CA C 54.0 0.2 1 457 42 42 ASN CB C 37.2 0.2 1 458 42 42 ASN N N 117.1 0.2 1 459 42 42 ASN ND2 N 112.4 0.2 1 460 43 43 LEU H H 8.07 0.02 1 461 43 43 LEU HA H 4.53 0.02 1 462 43 43 LEU HB2 H 1.68 0.02 2 463 43 43 LEU HB3 H 1.65 0.02 2 464 43 43 LEU HD1 H 0.85 0.02 2 465 43 43 LEU HD2 H 0.85 0.02 2 466 43 43 LEU HG H 0.88 0.02 1 467 43 43 LEU C C 177.1 0.2 1 468 43 43 LEU CA C 54.7 0.2 1 469 43 43 LEU CB C 43.1 0.2 1 470 43 43 LEU CD1 C 23.5 0.2 2 471 43 43 LEU CD2 C 23.5 0.2 2 472 43 43 LEU CG C 26.6 0.2 1 473 43 43 LEU N N 118.1 0.2 1 474 44 44 ASP H H 9.24 0.02 1 475 44 44 ASP HB2 H 2.91 0.02 2 476 44 44 ASP HB3 H 2.79 0.02 2 477 44 44 ASP CA C 52.9 0.2 1 478 44 44 ASP CB C 42.9 0.2 1 479 44 44 ASP N N 124.4 0.2 1 480 45 45 SER H H 9.00 0.02 1 481 45 45 SER C C 176.9 0.2 1 482 45 45 SER N N 117.6 0.2 1 483 46 46 LEU H H 8.34 0.02 1 484 46 46 LEU HA H 4.21 0.02 1 485 46 46 LEU HB2 H 1.86 0.02 2 486 46 46 LEU HB3 H 1.62 0.02 2 487 46 46 LEU HD1 H 0.97 0.02 2 488 46 46 LEU HD2 H 0.90 0.02 2 489 46 46 LEU HG H 1.73 0.02 1 490 46 46 LEU C C 179.3 0.2 1 491 46 46 LEU CA C 57.6 0.2 1 492 46 46 LEU CB C 41.0 0.2 1 493 46 46 LEU CD1 C 24.9 0.2 2 494 46 46 LEU CD2 C 23.3 0.2 2 495 46 46 LEU CG C 27.2 0.2 1 496 46 46 LEU N N 122.1 0.2 1 497 47 47 ASP H H 8.01 0.02 1 498 47 47 ASP HA H 4.48 0.02 1 499 47 47 ASP HB2 H 2.94 0.02 2 500 47 47 ASP HB3 H 2.73 0.02 2 501 47 47 ASP C C 178.0 0.2 1 502 47 47 ASP CA C 56.9 0.2 1 503 47 47 ASP CB C 41.3 0.2 1 504 47 47 ASP N N 119.9 0.2 1 505 48 48 PHE H H 7.93 0.02 1 506 48 48 PHE HA H 4.17 0.02 1 507 48 48 PHE HB2 H 3.28 0.02 2 508 48 48 PHE HB3 H 3.04 0.02 2 509 48 48 PHE HD1 H 7.18 0.02 3 510 48 48 PHE HD2 H 7.18 0.02 3 511 48 48 PHE HE1 H 7.18 0.02 3 512 48 48 PHE HE2 H 7.18 0.02 3 513 48 48 PHE HZ H 7.35 0.02 1 514 48 48 PHE C C 176.7 0.2 1 515 48 48 PHE CA C 61.4 0.2 1 516 48 48 PHE CB C 39.3 0.2 1 517 48 48 PHE CD1 C 131.2 0.2 3 518 48 48 PHE CD2 C 131.2 0.2 3 519 48 48 PHE CZ C 130.1 0.2 1 520 48 48 PHE N N 119.1 0.2 1 521 49 49 VAL H H 7.78 0.02 1 522 49 49 VAL HA H 3.57 0.02 1 523 49 49 VAL HB H 2.25 0.02 1 524 49 49 VAL HG1 H 1.18 0.02 2 525 49 49 VAL HG2 H 1.04 0.02 2 526 49 49 VAL C C 178.1 0.2 1 527 49 49 VAL CA C 66.9 0.2 1 528 49 49 VAL CB C 31.6 0.2 1 529 49 49 VAL CG1 C 22.8 0.2 2 530 49 49 VAL CG2 C 21.3 0.2 2 531 49 49 VAL N N 119.2 0.2 1 532 50 50 ASP H H 7.77 0.02 1 533 50 50 ASP HA H 4.43 0.02 1 534 50 50 ASP HB2 H 2.88 0.02 2 535 50 50 ASP HB3 H 2.67 0.02 2 536 50 50 ASP C C 178.9 0.2 1 537 50 50 ASP CA C 57.6 0.2 1 538 50 50 ASP CB C 40.3 0.2 1 539 50 50 ASP N N 119.5 0.2 1 540 51 51 LEU H H 7.84 0.02 1 541 51 51 LEU HA H 4.48 0.02 1 542 51 51 LEU HB2 H 2.11 0.02 2 543 51 51 LEU HB3 H 1.34 0.02 2 544 51 51 LEU HG H 0.78 0.02 1 545 51 51 LEU CA C 58.1 0.2 1 546 51 51 LEU CB C 41.1 0.2 1 547 51 51 LEU CG C 26.1 0.2 1 548 51 51 LEU N N 122.3 0.2 1 549 52 52 ILE H H 8.29 0.02 1 550 52 52 ILE HA H 3.53 0.02 1 551 52 52 ILE HB H 2.18 0.02 1 552 52 52 ILE HD1 H 0.51 0.02 1 553 52 52 ILE HG12 H 1.26 0.02 2 554 52 52 ILE HG13 H 1.14 0.02 2 555 52 52 ILE HG2 H 0.82 0.02 1 556 52 52 ILE C C 178.3 0.2 1 557 52 52 ILE CA C 63.2 0.2 1 558 52 52 ILE CB C 35.1 0.2 1 559 52 52 ILE CD1 C 8.8 0.2 1 560 52 52 ILE CG1 C 26.9 0.2 1 561 52 52 ILE CG2 C 17.6 0.2 1 562 52 52 ILE N N 119.9 0.2 1 563 53 53 MET H H 8.38 0.02 1 564 53 53 MET HA H 4.46 0.02 1 565 53 53 MET HB2 H 2.21 0.02 2 566 53 53 MET HB3 H 2.21 0.02 2 567 53 53 MET HE H 2.14 0.02 1 568 53 53 MET HG2 H 2.86 0.02 2 569 53 53 MET HG3 H 2.63 0.02 2 570 53 53 MET C C 179.3 0.2 1 571 53 53 MET CA C 59.4 0.2 1 572 53 53 MET CB C 32.9 0.2 1 573 53 53 MET CE C 16.9 0.2 1 574 53 53 MET CG C 32.3 0.2 1 575 53 53 MET N N 117.6 0.2 1 576 54 54 SER H H 8.18 0.02 1 577 54 54 SER HA H 4.34 0.02 1 578 54 54 SER HB2 H 4.08 0.02 2 579 54 54 SER HB3 H 4.08 0.02 2 580 54 54 SER C C 177.7 0.2 1 581 54 54 SER CA C 61.9 0.2 1 582 54 54 SER CB C 63.6 0.2 1 583 54 54 SER N N 115.9 0.2 1 584 55 55 LEU H H 8.45 0.02 1 585 55 55 LEU HA H 4.24 0.02 1 586 55 55 LEU HB2 H 2.28 0.02 2 587 55 55 LEU HB3 H 1.29 0.02 2 588 55 55 LEU HD1 H 1.07 0.02 2 589 55 55 LEU HD2 H 1.07 0.02 2 590 55 55 LEU HG H 2.15 0.02 1 591 55 55 LEU C C 178.9 0.2 1 592 55 55 LEU CA C 58.0 0.2 1 593 55 55 LEU CB C 42.2 0.2 1 594 55 55 LEU CD1 C 23.0 0.2 2 595 55 55 LEU CD2 C 23.0 0.2 2 596 55 55 LEU CG C 26.2 0.2 1 597 55 55 LEU N N 122.5 0.2 1 598 56 56 GLU H H 8.76 0.02 1 599 56 56 GLU HA H 3.97 0.02 1 600 56 56 GLU HB2 H 2.49 0.02 2 601 56 56 GLU HB3 H 2.19 0.02 2 602 56 56 GLU HG2 H 2.81 0.02 2 603 56 56 GLU HG3 H 2.81 0.02 2 604 56 56 GLU C C 179.6 0.2 1 605 56 56 GLU CA C 60.5 0.2 1 606 56 56 GLU CB C 30.4 0.2 1 607 56 56 GLU CG C 37.7 0.2 1 608 56 56 GLU N N 119.1 0.2 1 609 57 57 GLU H H 7.80 0.02 1 610 57 57 GLU HA H 4.13 0.02 1 611 57 57 GLU HG2 H 2.38 0.02 2 612 57 57 GLU HG3 H 2.23 0.02 2 613 57 57 GLU C C 179.2 0.2 1 614 57 57 GLU CA C 58.8 0.2 1 615 57 57 GLU CB C 29.7 0.2 1 616 57 57 GLU CG C 36.0 0.2 1 617 57 57 GLU N N 116.8 0.2 1 618 58 58 ARG H H 8.34 0.02 1 619 58 58 ARG HA H 3.93 0.02 1 620 58 58 ARG HB2 H 1.77 0.02 2 621 58 58 ARG HB3 H 1.42 0.02 2 622 58 58 ARG HD2 H 2.85 0.02 2 623 58 58 ARG HD3 H 2.85 0.02 2 624 58 58 ARG HG2 H 0.85 0.02 2 625 58 58 ARG HG3 H 0.85 0.02 2 626 58 58 ARG C C 178.1 0.2 1 627 58 58 ARG CA C 58.4 0.2 1 628 58 58 ARG CB C 30.2 0.2 1 629 58 58 ARG CD C 42.8 0.2 1 630 58 58 ARG CG C 26.6 0.2 1 631 58 58 ARG N N 119.0 0.2 1 632 59 59 PHE H H 8.21 0.02 1 633 59 59 PHE HA H 4.68 0.02 1 634 59 59 PHE HB2 H 3.39 0.02 2 635 59 59 PHE HB3 H 2.71 0.02 2 636 59 59 PHE HD1 H 7.51 0.02 3 637 59 59 PHE HD2 H 7.51 0.02 3 638 59 59 PHE HE1 H 7.23 0.02 3 639 59 59 PHE HE2 H 7.23 0.02 3 640 59 59 PHE HZ H 7.13 0.02 1 641 59 59 PHE C C 173.9 0.2 1 642 59 59 PHE CA C 58.3 0.2 1 643 59 59 PHE CB C 38.8 0.2 1 644 59 59 PHE CD1 C 132.3 0.2 3 645 59 59 PHE CD2 C 132.3 0.2 3 646 59 59 PHE CE1 C 130.7 0.2 3 647 59 59 PHE CE2 C 130.7 0.2 3 648 59 59 PHE CZ C 129.4 0.2 1 649 59 59 PHE N N 113.0 0.2 1 650 60 60 SER H H 7.65 0.02 1 651 60 60 SER HA H 4.18 0.02 1 652 60 60 SER HB2 H 4.10 0.02 2 653 60 60 SER HB3 H 4.05 0.02 2 654 60 60 SER C C 173.4 0.2 1 655 60 60 SER CA C 58.4 0.2 1 656 60 60 SER CB C 61.0 0.2 1 657 60 60 SER N N 115.5 0.2 1 658 61 61 LEU H H 8.15 0.02 1 659 61 61 LEU HB2 H 1.70 0.02 2 660 61 61 LEU HB3 H 1.50 0.02 2 661 61 61 LEU HG H 0.82 0.02 1 662 61 61 LEU CA C 52.8 0.2 1 663 61 61 LEU CB C 45.7 0.2 1 664 61 61 LEU CD1 C 23.8 0.2 2 665 61 61 LEU CD2 C 23.8 0.2 2 666 61 61 LEU CG C 25.9 0.2 1 667 61 61 LEU N N 117.5 0.2 1 668 62 62 GLU H H 8.27 0.02 1 669 62 62 GLU HA H 4.62 0.02 1 670 62 62 GLU HB2 H 1.91 0.02 2 671 62 62 GLU HB3 H 1.91 0.02 2 672 62 62 GLU HG2 H 2.21 0.02 2 673 62 62 GLU HG3 H 2.09 0.02 2 674 62 62 GLU CA C 55.3 0.2 1 675 62 62 GLU CB C 31.3 0.2 1 676 62 62 GLU CG C 36.4 0.2 1 677 62 62 GLU N N 119.9 0.2 1 678 63 63 ILE H H 10.12 0.02 1 679 63 63 ILE HA H 4.34 0.02 1 680 63 63 ILE HB H 1.71 0.02 1 681 63 63 ILE HD1 H 0.72 0.02 1 682 63 63 ILE HG12 H 1.62 0.02 2 683 63 63 ILE HG13 H 1.09 0.02 2 684 63 63 ILE HG2 H 0.67 0.02 1 685 63 63 ILE C C 175.1 0.2 1 686 63 63 ILE CA C 61.1 0.2 1 687 63 63 ILE CB C 38.2 0.2 1 688 63 63 ILE CD1 C 12.4 0.2 1 689 63 63 ILE CG1 C 27.3 0.2 1 690 63 63 ILE CG2 C 16.3 0.2 1 691 63 63 ILE N N 128.8 0.2 1 692 64 64 SER H H 8.71 0.02 1 693 64 64 SER HA H 4.33 0.02 1 694 64 64 SER HB2 H 4.34 0.02 2 695 64 64 SER HB3 H 4.09 0.02 2 696 64 64 SER C C 174.3 0.2 1 697 64 64 SER CA C 57.7 0.2 1 698 64 64 SER CB C 64.8 0.2 1 699 64 64 SER N N 124.0 0.2 1 700 65 65 ASP H H 8.95 0.02 1 701 65 65 ASP HB2 H 2.66 0.02 2 702 65 65 ASP HB3 H 2.66 0.02 2 703 65 65 ASP C C 178.5 0.2 1 704 65 65 ASP CA C 57.6 0.2 1 705 65 65 ASP CB C 40.2 0.2 1 706 65 65 ASP N N 121.9 0.2 1 707 66 66 GLU H H 8.52 0.02 1 708 66 66 GLU HA H 3.95 0.02 1 709 66 66 GLU HB2 H 2.01 0.02 2 710 66 66 GLU HB3 H 1.91 0.02 2 711 66 66 GLU HG2 H 2.29 0.02 2 712 66 66 GLU HG3 H 2.29 0.02 2 713 66 66 GLU CA C 59.4 0.2 1 714 66 66 GLU CB C 29.3 0.2 1 715 66 66 GLU CG C 36.6 0.2 1 716 66 66 GLU N N 118.0 0.2 1 717 67 67 ASP H H 7.78 0.02 1 718 67 67 ASP HA H 4.32 0.02 1 719 67 67 ASP HB2 H 2.87 0.02 2 720 67 67 ASP HB3 H 2.29 0.02 2 721 67 67 ASP C C 178.9 0.2 1 722 67 67 ASP CA C 56.7 0.2 1 723 67 67 ASP CB C 40.1 0.2 1 724 67 67 ASP N N 120.2 0.2 1 725 68 68 ALA H H 8.69 0.02 1 726 68 68 ALA HA H 3.65 0.02 1 727 68 68 ALA HB H 1.45 0.02 1 728 68 68 ALA C C 179.4 0.2 1 729 68 68 ALA CA C 55.1 0.2 1 730 68 68 ALA CB C 18.1 0.2 1 731 68 68 ALA N N 122.0 0.2 1 732 69 69 GLN H H 7.44 0.02 1 733 69 69 GLN HA H 3.99 0.02 1 734 69 69 GLN HB2 H 2.16 0.02 2 735 69 69 GLN HB3 H 2.05 0.02 2 736 69 69 GLN HE21 H 7.50 0.02 2 737 69 69 GLN HE22 H 6.80 0.02 2 738 69 69 GLN HG2 H 2.52 0.02 2 739 69 69 GLN HG3 H 2.52 0.02 2 740 69 69 GLN C C 176.9 0.2 1 741 69 69 GLN CA C 57.4 0.2 1 742 69 69 GLN CB C 28.7 0.2 1 743 69 69 GLN CG C 34.0 0.2 1 744 69 69 GLN N N 112.8 0.2 1 745 69 69 GLN NE2 N 112.2 0.2 1 746 70 70 LYS H H 7.20 0.02 1 747 70 70 LYS HA H 4.36 0.02 1 748 70 70 LYS HB2 H 2.06 0.02 2 749 70 70 LYS HB3 H 1.82 0.02 2 750 70 70 LYS HG2 H 1.85 0.02 2 751 70 70 LYS HG3 H 1.85 0.02 2 752 70 70 LYS C C 176.5 0.2 1 753 70 70 LYS CA C 55.8 0.2 1 754 70 70 LYS CB C 32.8 0.2 1 755 70 70 LYS CD C 29.1 0.2 1 756 70 70 LYS CE C 42.3 0.2 1 757 70 70 LYS CG C 24.8 0.2 1 758 70 70 LYS N N 115.0 0.2 1 759 71 71 LEU H H 7.37 0.02 1 760 71 71 LEU HA H 4.31 0.02 1 761 71 71 LEU HB2 H 2.17 0.02 2 762 71 71 LEU HB3 H 1.06 0.02 2 763 71 71 LEU HD1 H 0.48 0.02 2 764 71 71 LEU HD2 H 0.48 0.02 2 765 71 71 LEU HG H 0.38 0.02 1 766 71 71 LEU C C 174.2 0.2 1 767 71 71 LEU CA C 53.7 0.2 1 768 71 71 LEU CB C 39.3 0.2 1 769 71 71 LEU CD1 C 22.7 0.2 2 770 71 71 LEU CD2 C 22.7 0.2 2 771 71 71 LEU CG C 24.8 0.2 1 772 71 71 LEU N N 121.2 0.2 1 773 72 72 GLU H H 8.50 0.02 1 774 72 72 GLU HA H 4.45 0.02 1 775 72 72 GLU HB2 H 2.13 0.02 2 776 72 72 GLU HB3 H 2.13 0.02 2 777 72 72 GLU HG2 H 2.21 0.02 2 778 72 72 GLU HG3 H 2.07 0.02 2 779 72 72 GLU C C 177.3 0.2 1 780 72 72 GLU CA C 57.9 0.2 1 781 72 72 GLU CB C 32.4 0.2 1 782 72 72 GLU CG C 37.4 0.2 1 783 72 72 GLU N N 120.5 0.2 1 784 73 73 THR H H 8.27 0.02 1 785 73 73 THR HA H 5.38 0.02 1 786 73 73 THR HB H 4.71 0.02 1 787 73 73 THR HG2 H 1.08 0.02 1 788 73 73 THR C C 175.5 0.2 1 789 73 73 THR CA C 58.3 0.2 1 790 73 73 THR CB C 73.2 0.2 1 791 73 73 THR CG2 C 21.5 0.2 1 792 73 73 THR N N 108.0 0.2 1 793 74 74 VAL H H 9.22 0.02 1 794 74 74 VAL HA H 3.60 0.02 1 795 74 74 VAL HB H 2.45 0.02 1 796 74 74 VAL HG1 H 1.19 0.02 2 797 74 74 VAL HG2 H 0.96 0.02 2 798 74 74 VAL C C 178.5 0.2 1 799 74 74 VAL CA C 67.5 0.2 1 800 74 74 VAL CB C 32.0 0.2 1 801 74 74 VAL CG1 C 24.3 0.2 2 802 74 74 VAL CG2 C 20.9 0.2 2 803 74 74 VAL N N 121.2 0.2 1 804 75 75 ASP H H 9.57 0.02 1 805 75 75 ASP HA H 4.44 0.02 1 806 75 75 ASP HB2 H 2.58 0.02 2 807 75 75 ASP HB3 H 2.44 0.02 2 808 75 75 ASP C C 178.9 0.2 1 809 75 75 ASP CA C 58.4 0.2 1 810 75 75 ASP CB C 39.5 0.2 1 811 75 75 ASP N N 122.9 0.2 1 812 76 76 ASP H H 8.38 0.02 1 813 76 76 ASP HA H 4.36 0.02 1 814 76 76 ASP HB2 H 3.24 0.02 2 815 76 76 ASP HB3 H 2.84 0.02 2 816 76 76 ASP C C 179.6 0.2 1 817 76 76 ASP CA C 58.0 0.2 1 818 76 76 ASP CB C 41.3 0.2 1 819 76 76 ASP N N 120.5 0.2 1 820 77 77 ILE H H 8.11 0.02 1 821 77 77 ILE HA H 3.60 0.02 1 822 77 77 ILE HB H 2.21 0.02 1 823 77 77 ILE HD1 H 0.72 0.02 1 824 77 77 ILE HG12 H 2.02 0.02 2 825 77 77 ILE HG13 H 0.79 0.02 2 826 77 77 ILE HG2 H 0.89 0.02 1 827 77 77 ILE C C 177.4 0.2 1 828 77 77 ILE CA C 66.1 0.2 1 829 77 77 ILE CB C 38.1 0.2 1 830 77 77 ILE CD1 C 13.1 0.2 1 831 77 77 ILE CG1 C 30.0 0.2 1 832 77 77 ILE CG2 C 19.7 0.2 1 833 77 77 ILE N N 121.3 0.2 1 834 78 78 CYS H H 8.69 0.02 1 835 78 78 CYS HA H 3.83 0.02 1 836 78 78 CYS HB2 H 3.35 0.02 2 837 78 78 CYS HB3 H 2.79 0.02 2 838 78 78 CYS C C 176.9 0.2 1 839 78 78 CYS CA C 64.3 0.2 1 840 78 78 CYS CB C 27.1 0.2 1 841 78 78 CYS N N 117.6 0.2 1 842 79 79 ARG H H 8.52 0.02 1 843 79 79 ARG HA H 3.91 0.02 1 844 79 79 ARG HB2 H 1.95 0.02 2 845 79 79 ARG HB3 H 1.87 0.02 2 846 79 79 ARG HD2 H 3.30 0.02 2 847 79 79 ARG HD3 H 3.18 0.02 2 848 79 79 ARG HG2 H 1.82 0.02 2 849 79 79 ARG HG3 H 1.55 0.02 2 850 79 79 ARG C C 178.5 0.2 1 851 79 79 ARG CA C 59.8 0.2 1 852 79 79 ARG CB C 30.5 0.2 1 853 79 79 ARG CD C 43.4 0.2 1 854 79 79 ARG CG C 28.9 0.2 1 855 79 79 ARG N N 119.6 0.2 1 856 80 80 TYR H H 8.10 0.02 1 857 80 80 TYR HA H 4.05 0.02 1 858 80 80 TYR HB2 H 3.17 0.02 2 859 80 80 TYR HB3 H 3.08 0.02 2 860 80 80 TYR HD1 H 6.89 0.02 3 861 80 80 TYR HD2 H 6.89 0.02 3 862 80 80 TYR HE1 H 6.66 0.02 3 863 80 80 TYR HE2 H 6.66 0.02 3 864 80 80 TYR C C 178.1 0.2 1 865 80 80 TYR CA C 61.8 0.2 1 866 80 80 TYR CB C 38.9 0.2 1 867 80 80 TYR CD1 C 132.9 0.2 3 868 80 80 TYR CD2 C 132.9 0.2 3 869 80 80 TYR CE1 C 118.1 0.2 3 870 80 80 TYR CE2 C 118.1 0.2 3 871 80 80 TYR N N 122.0 0.2 1 872 81 81 ILE H H 8.53 0.02 1 873 81 81 ILE HA H 3.23 0.02 1 874 81 81 ILE HB H 1.60 0.02 1 875 81 81 ILE HD1 H 0.19 0.02 1 876 81 81 ILE HG12 H 1.44 0.02 2 877 81 81 ILE HG13 H 1.04 0.02 2 878 81 81 ILE HG2 H 0.23 0.02 1 879 81 81 ILE C C 179.0 0.2 1 880 81 81 ILE CA C 64.5 0.2 1 881 81 81 ILE CB C 37.2 0.2 1 882 81 81 ILE CD1 C 13.1 0.2 1 883 81 81 ILE CG1 C 28.5 0.2 1 884 81 81 ILE CG2 C 16.4 0.2 1 885 81 81 ILE N N 120.0 0.2 1 886 82 82 ALA H H 8.23 0.02 1 887 82 82 ALA HA H 3.98 0.02 1 888 82 82 ALA HB H 1.44 0.02 1 889 82 82 ALA C C 179.7 0.2 1 890 82 82 ALA CA C 55.1 0.2 1 891 82 82 ALA CB C 18.4 0.2 1 892 82 82 ALA N N 121.3 0.2 1 893 83 83 SER H H 7.86 0.02 1 894 83 83 SER HA H 4.27 0.02 1 895 83 83 SER HB2 H 3.94 0.02 2 896 83 83 SER HB3 H 3.94 0.02 2 897 83 83 SER C C 175.3 0.2 1 898 83 83 SER CA C 60.7 0.2 1 899 83 83 SER CB C 63.0 0.2 1 900 83 83 SER N N 113.1 0.2 1 901 84 84 LYS H H 7.40 0.02 1 902 84 84 LYS HA H 4.31 0.02 1 903 84 84 LYS HB2 H 1.87 0.02 2 904 84 84 LYS HB3 H 1.57 0.02 2 905 84 84 LYS HD2 H 1.45 0.02 2 906 84 84 LYS HD3 H 1.45 0.02 2 907 84 84 LYS HE2 H 2.88 0.02 2 908 84 84 LYS HE3 H 2.65 0.02 2 909 84 84 LYS HG2 H 1.08 0.02 2 910 84 84 LYS HG3 H 1.03 0.02 2 911 84 84 LYS C C 177.0 0.2 1 912 84 84 LYS CA C 55.3 0.2 1 913 84 84 LYS CB C 32.3 0.2 1 914 84 84 LYS CE C 42.1 0.2 1 915 84 84 LYS CG C 23.6 0.2 1 916 84 84 LYS N N 119.9 0.2 1 917 85 85 SER H H 7.69 0.02 1 918 85 85 SER HA H 4.54 0.02 1 919 85 85 SER HB2 H 3.98 0.02 2 920 85 85 SER HB3 H 3.93 0.02 2 921 85 85 SER C C 174.3 0.2 1 922 85 85 SER CA C 58.8 0.2 1 923 85 85 SER CB C 64.1 0.2 1 924 85 85 SER N N 114.7 0.2 1 925 86 86 SER H H 8.27 0.02 1 926 86 86 SER HA H 4.54 0.02 1 927 86 86 SER HB2 H 3.96 0.02 2 928 86 86 SER HB3 H 3.96 0.02 2 929 86 86 SER C C 174.2 0.2 1 930 86 86 SER CA C 58.5 0.2 1 931 86 86 SER N N 117.6 0.2 1 932 87 87 ASP H H 8.37 0.02 1 933 87 87 ASP HA H 4.67 0.02 1 934 87 87 ASP HB2 H 2.76 0.02 2 935 87 87 ASP HB3 H 2.63 0.02 2 936 87 87 ASP C C 174.9 0.2 1 937 87 87 ASP CA C 54.4 0.2 1 938 87 87 ASP CB C 41.1 0.2 1 939 87 87 ASP N N 122.8 0.2 1 940 88 88 ALA H H 7.85 0.02 1 941 88 88 ALA HA H 4.13 0.02 1 942 88 88 ALA HB H 1.35 0.02 1 943 88 88 ALA CA C 54.0 0.2 1 944 88 88 ALA CB C 20.2 0.2 1 945 88 88 ALA N N 111.3 0.2 1 stop_ save_