data_7192 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Bacillus Subilis YqaI Dimer ; _BMRB_accession_number 7192 _BMRB_flat_file_name bmr7192.str _Entry_type new _Submission_date 2006-06-26 _Accession_date 2006-06-27 _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 Ramelot Theresa A. . 2 Kennedy Michael A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 408 "13C chemical shifts" 306 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-06-23 update BMRB 'added time domain data' 2006-08-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of YqaI from Bacillus sbutilis' _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramelot Theresa A. . 2 Kennedy Michael A. . stop_ _Journal_abbreviation . _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 YqaI _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'YqaI, chain 1' $YqaI 'YqaI, chain 2' $YqaI stop_ _System_molecular_weight 8641 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_YqaI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YqaI _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; MVENPMVINNWHDKLTETDV QIDFYGDEVTPVDDYVIDGG EIILRENLERYLREQLGFEF KNAQLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 GLU 4 ASN 5 PRO 6 MET 7 VAL 8 ILE 9 ASN 10 ASN 11 TRP 12 HIS 13 ASP 14 LYS 15 LEU 16 THR 17 GLU 18 THR 19 ASP 20 VAL 21 GLN 22 ILE 23 ASP 24 PHE 25 TYR 26 GLY 27 ASP 28 GLU 29 VAL 30 THR 31 PRO 32 VAL 33 ASP 34 ASP 35 TYR 36 VAL 37 ILE 38 ASP 39 GLY 40 GLY 41 GLU 42 ILE 43 ILE 44 LEU 45 ARG 46 GLU 47 ASN 48 LEU 49 GLU 50 ARG 51 TYR 52 LEU 53 ARG 54 GLU 55 GLN 56 LEU 57 GLY 58 PHE 59 GLU 60 PHE 61 LYS 62 ASN 63 ALA 64 GLN 65 LEU 66 GLU 67 HIS 68 HIS 69 HIS 70 HIS 71 HIS 72 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-20 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 2DSM "Nmr Structure Of Bacillus Subtilis Protein Yqai, Northeast Structural Genomics Target Sr450" 100.00 72 100.00 100.00 3.15e-44 DBJ BAA06923 "ORF20 [Bacillus subtilis]" 88.89 64 100.00 100.00 3.62e-38 DBJ BAA12384 "YqaI [Bacillus subtilis]" 88.89 64 100.00 100.00 3.62e-38 DBJ BAM58696 "hypothetical protein BEST7003_2495 [Bacillus subtilis BEST7003]" 88.89 74 100.00 100.00 1.73e-38 EMBL CAB14571 "hypothetical protein; skin element [Bacillus subtilis subsp. subtilis str. 168]" 88.89 64 100.00 100.00 3.62e-38 EMBL CEI57855 "hypothetical protein BS49_28770 [Bacillus subtilis]" 88.89 64 100.00 100.00 3.62e-38 EMBL CEJ78277 "hypothetical protein BS34A_28770 [Bacillus sp.]" 88.89 64 100.00 100.00 3.62e-38 GB ADV93390 "hypothetical protein BSn5_03800 [Bacillus subtilis BSn5]" 88.89 64 100.00 100.00 3.62e-38 GB AGG62031 "skin element YqaI [Bacillus subtilis subsp. subtilis 6051-HGW]" 88.89 64 100.00 100.00 3.62e-38 GB AHA78516 "Uncharacterized protein yqaI [Bacillus subtilis PY79]" 88.89 64 100.00 100.00 3.62e-38 GB AIC41086 "hypothetical protein BSUA_02809 [Bacillus subtilis subsp. subtilis str. JH642 substr. AG174]" 88.89 64 100.00 100.00 3.62e-38 GB AIC45318 "yqaI [Bacillus subtilis subsp. subtilis str. AG1839]" 88.89 64 100.00 100.00 3.62e-38 REF NP_390507 "hypothetical protein BSU26300 [Bacillus subtilis subsp. subtilis str. 168]" 88.89 64 100.00 100.00 3.62e-38 REF WP_003229905 "hypothetical protein [Bacillus subtilis]" 88.89 64 100.00 100.00 3.62e-38 REF WP_021480131 "hypothetical protein [Bacillus sp. EGD-AK10]" 88.89 64 98.44 100.00 6.23e-38 REF YP_004204417 "hypothetical protein BSn5_03800 [Bacillus subtilis BSn5]" 88.89 64 100.00 100.00 3.62e-38 REF YP_007534614 "skin element YqaI [Bacillus subtilis subsp. subtilis 6051-HGW]" 88.89 64 100.00 100.00 3.62e-38 SP P45906 "RecName: Full=Uncharacterized protein YqaI [Bacillus subtilis subsp. subtilis str. 168]" 88.89 64 100.00 100.00 3.62e-38 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $YqaI 'Bacillus subtilis' 1423 Eubacteria . Bacillus subtilis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $YqaI 'recombinant technology' 'E. coli' . . . plasmid PET21 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 _Isotopic_labeling $YqaI 1 mM '[U-100% 13C; U-100% 15N]' MES 20 mM . NaCL 100 mM . DTT 10 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_750MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _Sample_label . save_ save_13C_NOESY_(aliph)_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY (aliph)' _Sample_label . save_ save_4D_NOESY_CC_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D NOESY CC HSQC' _Sample_label . save_ save_15N_NOESY_in_D2O_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY in D2O' _Sample_label . save_ save_13C_NOESY_in_D2O_(aliph)_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY in D2O (aliph)' _Sample_label . save_ save_13C_NOESY_(arom)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY (arom)' _Sample_label . save_ save_13C_NOESY_in_D2O_(arom)_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY in D2O (arom)' _Sample_label . save_ save_NMR_spectrometer_expt_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY (aliph)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D NOESY CC HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_4 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY in D2O (aliph)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY (arom)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY in D2O (arom)' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH temperature 298 1 K 'ionic strength' 100 10 mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'YqaI, chain 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET C C 177.2 0.2 1 2 2 2 VAL H H 8.10 0.02 1 3 2 2 VAL HA H 4.09 0.02 1 4 2 2 VAL HB H 2.07 0.02 1 5 2 2 VAL C C 176.5 0.2 1 6 2 2 VAL CA C 62.3 0.2 1 7 2 2 VAL CB C 32.7 0.2 1 8 2 2 VAL N N 124.8 0.2 1 9 3 3 GLU H H 8.50 0.02 1 10 3 3 GLU HA H 4.28 0.02 1 11 3 3 GLU HB2 H 1.91 0.02 2 12 3 3 GLU HB3 H 1.99 0.02 2 13 3 3 GLU HG2 H 2.23 0.02 1 14 3 3 GLU HG3 H 2.23 0.02 1 15 3 3 GLU C C 175.9 0.2 1 16 3 3 GLU CA C 56.5 0.2 1 17 3 3 GLU CB C 30.4 0.2 1 18 3 3 GLU CG C 36.1 0.2 1 19 3 3 GLU N N 124.2 0.2 1 20 4 4 ASN H H 8.50 0.02 1 21 4 4 ASN HA H 4.97 0.02 1 22 4 4 ASN HB2 H 2.70 0.02 2 23 4 4 ASN HB3 H 2.86 0.02 2 24 4 4 ASN HD21 H 7.66 0.02 1 25 4 4 ASN HD22 H 6.94 0.02 1 26 4 4 ASN CA C 51.2 0.2 1 27 4 4 ASN CB C 39.0 0.2 1 28 4 4 ASN N N 120.7 0.2 1 29 4 4 ASN ND2 N 113.0 0.2 1 30 5 5 PRO HA H 4.39 0.02 1 31 5 5 PRO HB2 H 1.93 0.02 2 32 5 5 PRO HB3 H 2.27 0.02 2 33 5 5 PRO HG2 H 2.00 0.02 1 34 5 5 PRO HG3 H 2.00 0.02 1 35 5 5 PRO HD2 H 3.77 0.02 1 36 5 5 PRO HD3 H 3.77 0.02 1 37 5 5 PRO C C 176.8 0.2 1 38 5 5 PRO CA C 63.5 0.2 1 39 5 5 PRO CB C 32.2 0.2 1 40 5 5 PRO CG C 27.3 0.2 1 41 5 5 PRO CD C 50.8 0.2 1 42 6 6 MET H H 8.30 0.02 1 43 6 6 MET HA H 4.40 0.02 1 44 6 6 MET HB2 H 2.03 0.02 1 45 6 6 MET HB3 H 2.03 0.02 1 46 6 6 MET HG2 H 2.50 0.02 2 47 6 6 MET HG3 H 2.61 0.02 2 48 6 6 MET HE H 2.08 0.02 1 49 6 6 MET C C 176.2 0.2 1 50 6 6 MET CA C 55.8 0.2 1 51 6 6 MET CB C 32.6 0.2 1 52 6 6 MET CG C 32.3 0.2 1 53 6 6 MET CE C 17.0 0.2 1 54 6 6 MET N N 119.4 0.2 1 55 7 7 VAL H H 7.98 0.02 1 56 7 7 VAL HA H 4.08 0.02 1 57 7 7 VAL HB H 2.04 0.02 1 58 7 7 VAL HG1 H 0.88 0.02 1 59 7 7 VAL HG2 H 0.92 0.02 1 60 7 7 VAL C C 175.8 0.2 1 61 7 7 VAL CA C 62.4 0.2 1 62 7 7 VAL CB C 32.8 0.2 1 63 7 7 VAL CG1 C 21.2 0.02 1 64 7 7 VAL CG2 C 20.9 0.02 1 65 7 7 VAL N N 121.5 0.2 1 66 8 8 ILE H H 8.14 0.02 1 67 8 8 ILE HA H 4.12 0.02 1 68 8 8 ILE HB H 1.81 0.02 1 69 8 8 ILE HG12 H 1.14 0.02 2 70 8 8 ILE HG13 H 1.42 0.02 2 71 8 8 ILE HG2 H 0.83 0.02 1 72 8 8 ILE HD1 H 0.81 0.02 1 73 8 8 ILE C C 175.8 0.2 1 74 8 8 ILE CA C 60.9 0.2 1 75 8 8 ILE CB C 38.6 0.2 1 76 8 8 ILE CG1 C 27.4 0.2 1 77 8 8 ILE CG2 C 17.6 0.2 1 78 8 8 ILE CD1 C 12.9 0.2 1 79 8 8 ILE N N 124.5 0.2 1 80 9 9 ASN H H 8.45 0.02 1 81 9 9 ASN HA H 4.63 0.02 1 82 9 9 ASN HB2 H 2.62 0.02 1 83 9 9 ASN HB3 H 2.62 0.02 1 84 9 9 ASN HD21 H 7.50 0.02 1 85 9 9 ASN HD22 H 6.81 0.02 1 86 9 9 ASN C C 174.7 0.2 1 87 9 9 ASN CA C 53.2 0.2 1 88 9 9 ASN CB C 39.0 0.2 1 89 9 9 ASN N N 122.7 0.2 1 90 9 9 ASN ND2 N 112.7 0.2 1 91 10 10 ASN H H 8.32 0.02 1 92 10 10 ASN HA H 4.68 0.02 1 93 10 10 ASN HB2 H 2.66 0.02 2 94 10 10 ASN HB3 H 2.75 0.02 2 95 10 10 ASN HD21 H 7.54 0.02 2 96 10 10 ASN HD22 H 6.86 0.02 2 97 10 10 ASN C C 175.0 0.2 1 98 10 10 ASN CA C 53.1 0.2 1 99 10 10 ASN CB C 38.7 0.2 1 100 10 10 ASN N N 119.6 0.2 1 101 10 10 ASN ND2 N 112.7 0.2 1 102 11 11 TRP H H 8.06 0.02 1 103 11 11 TRP HA H 4.55 0.02 1 104 11 11 TRP HB2 H 3.23 0.02 1 105 11 11 TRP HB3 H 3.23 0.02 1 106 11 11 TRP HD1 H 7.20 0.02 1 107 11 11 TRP HE1 H 10.12 0.02 1 108 11 11 TRP HE3 H 7.51 0.02 1 109 11 11 TRP HZ2 H 7.45 0.02 1 110 11 11 TRP HZ3 H 7.10 0.02 1 111 11 11 TRP HH2 H 7.19 0.02 1 112 11 11 TRP C C 176.2 0.2 1 113 11 11 TRP CA C 57.8 0.2 1 114 11 11 TRP CB C 29.3 0.2 1 115 11 11 TRP CD1 C 127.2 0.2 1 116 11 11 TRP CE3 C 120.8 0.2 1 117 11 11 TRP CZ2 C 114.7 0.2 1 118 11 11 TRP CZ3 C 122.0 0.2 1 119 11 11 TRP CH2 C 124.6 0.2 1 120 11 11 TRP N N 121.2 0.2 1 121 11 11 TRP NE1 N 129.5 0.2 1 122 12 12 HIS H H 7.98 0.02 1 123 12 12 HIS HA H 4.41 0.02 1 124 12 12 HIS HB2 H 2.95 0.02 2 125 12 12 HIS HB3 H 3.06 0.02 2 126 12 12 HIS HD2 H 7.0 0.02 1 127 12 12 HIS C C 174.4 0.2 1 128 12 12 HIS CA C 56.2 0.2 1 129 12 12 HIS CB C 29.6 0.2 1 130 12 12 HIS CD2 C 120.0 0.2 1 131 12 12 HIS N N 119.9 0.2 1 132 13 13 ASP H H 8.13 0.02 1 133 13 13 ASP HA H 4.47 0.02 1 134 13 13 ASP HB2 H 2.59 0.02 2 135 13 13 ASP HB3 H 2.68 0.02 2 136 13 13 ASP C C 176.1 0.2 1 137 13 13 ASP CA C 54.7 0.2 1 138 13 13 ASP CB C 41.1 0.2 1 139 13 13 ASP N N 120.6 0.2 1 140 14 14 LYS H H 8.15 0.02 1 141 14 14 LYS HA H 4.27 0.02 1 142 14 14 LYS HB2 H 1.75 0.02 2 143 14 14 LYS HB3 H 1.84 0.02 2 144 14 14 LYS HG2 H 1.39 0.02 1 145 14 14 LYS HG3 H 1.39 0.02 1 146 14 14 LYS HD2 H 1.62 0.02 1 147 14 14 LYS HD3 H 1.62 0.02 1 148 14 14 LYS HE2 H 2.95 0.02 1 149 14 14 LYS HE3 H 2.95 0.02 1 150 14 14 LYS C C 176.6 0.2 1 151 14 14 LYS CA C 56.5 0.2 1 152 14 14 LYS CB C 32.9 0.2 1 153 14 14 LYS CG C 24.7 0.2 1 154 14 14 LYS CD C 29.0 0.2 1 155 14 14 LYS CE C 42.2 0.2 1 156 14 14 LYS N N 120.9 0.2 1 157 15 15 LEU H H 8.22 0.02 1 158 15 15 LEU HA H 4.36 0.02 1 159 15 15 LEU HB2 H 1.58 0.02 2 160 15 15 LEU HB3 H 1.68 0.02 2 161 15 15 LEU HG H 1.60 0.02 1 162 15 15 LEU HD1 H 0.88 0.02 1 163 15 15 LEU HD2 H 0.84 0.02 1 164 15 15 LEU C C 177.6 0.2 1 165 15 15 LEU CA C 55.6 0.2 1 166 15 15 LEU CB C 42.2 0.2 1 167 15 15 LEU CG C 27.1 0.2 1 168 15 15 LEU CD1 C 25.1 0.02 1 169 15 15 LEU CD2 C 23.3 0.02 1 170 15 15 LEU N N 122.5 0.2 1 171 16 16 THR H H 8.09 0.02 1 172 16 16 THR HA H 4.34 0.02 1 173 16 16 THR HB H 4.24 0.02 1 174 16 16 THR HG2 H 1.19 0.02 1 175 16 16 THR C C 174.7 0.2 1 176 16 16 THR CA C 61.7 0.2 1 177 16 16 THR CB C 70.0 0.2 1 178 16 16 THR CG2 C 21.8 0.2 1 179 16 16 THR N N 113.8 0.2 1 180 17 17 GLU H H 8.40 0.02 1 181 17 17 GLU HA H 4.33 0.02 1 182 17 17 GLU HB2 H 1.97 0.02 2 183 17 17 GLU HB3 H 2.09 0.02 2 184 17 17 GLU HG2 H 2.27 0.02 1 185 17 17 GLU HG3 H 2.27 0.02 1 186 17 17 GLU C C 176.5 0.2 1 187 17 17 GLU CA C 56.9 0.2 1 188 17 17 GLU CB C 30.2 0.2 1 189 17 17 GLU CG C 36.3 0.2 1 190 17 17 GLU N N 122.7 0.2 1 191 18 18 THR H H 8.04 0.02 1 192 18 18 THR HA H 4.35 0.02 1 193 18 18 THR HB H 4.23 0.02 1 194 18 18 THR HG2 H 1.17 0.02 1 195 18 18 THR C C 174.0 0.2 1 196 18 18 THR CA C 61.7 0.2 1 197 18 18 THR CB C 69.8 0.2 1 198 18 18 THR CG2 C 21.5 0.2 1 199 18 18 THR N N 113.6 0.2 1 200 19 19 ASP H H 8.29 0.02 1 201 19 19 ASP HA H 4.64 0.02 1 202 19 19 ASP HB2 H 2.62 0.02 2 203 19 19 ASP HB3 H 2.69 0.02 2 204 19 19 ASP C C 175.5 0.2 1 205 19 19 ASP CA C 54.5 0.2 1 206 19 19 ASP CB C 41.2 0.2 1 207 19 19 ASP N N 122.9 0.2 1 208 20 20 VAL H H 7.90 0.02 1 209 20 20 VAL HA H 4.20 0.02 1 210 20 20 VAL HB H 1.92 0.02 1 211 20 20 VAL HG1 H 0.80 0.02 1 212 20 20 VAL HG2 H 0.85 0.02 1 213 20 20 VAL C C 175.4 0.2 1 214 20 20 VAL CA C 61.9 0.2 1 215 20 20 VAL CB C 33.5 0.2 1 216 20 20 VAL CG1 C 21.3 0.02 1 217 20 20 VAL CG2 C 20.9 0.02 1 218 20 20 VAL N N 119.9 0.2 1 219 21 21 GLN H H 8.49 0.02 1 220 21 21 GLN HA H 4.51 0.02 1 221 21 21 GLN HB2 H 1.67 0.02 2 222 21 21 GLN HB3 H 1.94 0.02 2 223 21 21 GLN HG2 H 2.07 0.02 1 224 21 21 GLN HG3 H 2.07 0.02 1 225 21 21 GLN HE21 H 7.34 0.02 1 226 21 21 GLN HE22 H 6.31 0.02 1 227 21 21 GLN C C 173.8 0.2 1 228 21 21 GLN CA C 54.7 0.2 1 229 21 21 GLN CB C 31.6 0.2 1 230 21 21 GLN CG C 34.3 0.2 1 231 21 21 GLN N N 124.8 0.2 1 232 21 21 GLN NE2 N 110.7 0.2 1 233 22 22 ILE H H 8.07 0.02 1 234 22 22 ILE HA H 4.82 0.02 1 235 22 22 ILE HB H 1.65 0.02 1 236 22 22 ILE HG12 H 1.16 0.02 2 237 22 22 ILE HG13 H 1.34 0.02 2 238 22 22 ILE HG2 H 0.83 0.02 1 239 22 22 ILE HD1 H 0.72 0.02 1 240 22 22 ILE C C 175.5 0.2 1 241 22 22 ILE CA C 58.7 0.2 1 242 22 22 ILE CB C 39.8 0.2 1 243 22 22 ILE CG1 C 26.3 0.2 1 244 22 22 ILE CG2 C 17.8 0.2 1 245 22 22 ILE CD1 C 12.1 0.2 1 246 22 22 ILE N N 120.5 0.2 1 247 23 23 ASP H H 9.34 0.02 1 248 23 23 ASP HA H 4.57 0.02 1 249 23 23 ASP HB2 H 2.41 0.02 2 250 23 23 ASP HB3 H 3.22 0.02 2 251 23 23 ASP C C 178.6 0.2 1 252 23 23 ASP CA C 51.7 0.2 1 253 23 23 ASP CB C 42.9 0.2 1 254 23 23 ASP N N 128.0 0.2 1 255 24 24 PHE H H 8.86 0.02 1 256 24 24 PHE HA H 3.96 0.02 1 257 24 24 PHE HB2 H 3.11 0.02 2 258 24 24 PHE HB3 H 2.24 0.02 2 259 24 24 PHE HD1 H 6.39 0.02 1 260 24 24 PHE HD2 H 6.39 0.02 1 261 24 24 PHE HE1 H 7.11 0.02 1 262 24 24 PHE HE2 H 7.11 0.02 1 263 24 24 PHE HZ H 7.08 0.02 1 264 24 24 PHE C C 175.8 0.2 1 265 24 24 PHE CA C 61.6 0.2 1 266 24 24 PHE CB C 41.8 0.2 1 267 24 24 PHE CD1 C 132.1 0.02 1 268 24 24 PHE CD2 C 132.1 0.02 1 269 24 24 PHE CE1 C 131.2 0.02 1 270 24 24 PHE CE2 C 131.2 0.02 1 271 24 24 PHE CZ C 129.8 0.2 1 272 24 24 PHE N N 118.5 0.2 1 273 25 25 TYR H H 8.34 0.02 1 274 25 25 TYR HA H 4.40 0.02 1 275 25 25 TYR HB2 H 2.90 0.02 2 276 25 25 TYR HB3 H 3.44 0.02 2 277 25 25 TYR HD1 H 7.26 0.02 1 278 25 25 TYR HD2 H 7.26 0.02 1 279 25 25 TYR HE1 H 7.03 0.02 1 280 25 25 TYR HE2 H 7.03 0.02 1 281 25 25 TYR C C 175.7 0.2 1 282 25 25 TYR CA C 59.2 0.2 1 283 25 25 TYR CB C 38.7 0.2 1 284 25 25 TYR CD1 C 132.7 0.02 1 285 25 25 TYR CD2 C 132.7 0.02 1 286 25 25 TYR CE1 C 118.2 0.02 1 287 25 25 TYR CE2 C 118.2 0.02 1 288 25 25 TYR N N 114.5 0.2 1 289 26 26 GLY H H 8.46 0.02 1 290 26 26 GLY HA2 H 4.23 0.02 2 291 26 26 GLY HA3 H 3.50 0.02 2 292 26 26 GLY C C 174.7 0.2 1 293 26 26 GLY CA C 45.2 0.2 1 294 26 26 GLY N N 109.7 0.2 1 295 27 27 ASP H H 8.40 0.02 1 296 27 27 ASP HA H 4.33 0.02 1 297 27 27 ASP HB2 H 1.97 0.02 2 298 27 27 ASP HB3 H 2.09 0.02 2 299 27 27 ASP C C 175.7 0.2 1 300 27 27 ASP CA C 56.7 0.2 1 301 27 27 ASP CB C 30.3 0.2 1 302 27 27 ASP N N 122.7 0.2 1 303 28 28 GLU H H 7.96 0.02 1 304 28 28 GLU HA H 4.28 0.02 1 305 28 28 GLU HB2 H 1.80 0.02 2 306 28 28 GLU HB3 H 1.91 0.02 2 307 28 28 GLU HG2 H 2.05 0.02 2 308 28 28 GLU HG3 H 2.35 0.02 2 309 28 28 GLU C C 175.2 0.2 1 310 28 28 GLU CA C 57.4 0.2 1 311 28 28 GLU CB C 30.5 0.2 1 312 28 28 GLU CG C 36.9 0.2 1 313 28 28 GLU N N 126.1 0.2 1 314 29 29 VAL H H 8.55 0.02 1 315 29 29 VAL HA H 4.18 0.02 1 316 29 29 VAL HB H 1.62 0.02 1 317 29 29 VAL HG1 H 0.46 0.02 1 318 29 29 VAL HG2 H 0.57 0.02 1 319 29 29 VAL C C 176.0 0.2 1 320 29 29 VAL CA C 61.5 0.2 1 321 29 29 VAL CB C 32.3 0.2 1 322 29 29 VAL CG1 C 21.8 0.02 1 323 29 29 VAL CG2 C 20.6 0.02 1 324 29 29 VAL N N 123.5 0.2 1 325 30 30 THR H H 9.72 0.02 1 326 30 30 THR HA H 5.01 0.02 1 327 30 30 THR HB H 4.57 0.02 1 328 30 30 THR HG2 H 1.25 0.02 1 329 30 30 THR CA C 60.8 0.2 1 330 30 30 THR CB C 68.7 0.2 1 331 30 30 THR CG2 C 21.4 0.2 1 332 30 30 THR N N 122.3 0.2 1 333 31 31 PRO HA H 4.51 0.02 1 334 31 31 PRO HB2 H 1.82 0.02 2 335 31 31 PRO HB3 H 2.47 0.02 2 336 31 31 PRO HG2 H 1.97 0.02 2 337 31 31 PRO HG3 H 2.08 0.02 2 338 31 31 PRO HD2 H 3.71 0.02 2 339 31 31 PRO HD3 H 3.97 0.02 2 340 31 31 PRO C C 176.4 0.2 1 341 31 31 PRO CA C 65.2 0.2 1 342 31 31 PRO CB C 32.6 0.2 1 343 31 31 PRO CG C 28.1 0.2 1 344 31 31 PRO CD C 51.6 0.2 1 345 32 32 VAL H H 6.83 0.02 1 346 32 32 VAL HA H 4.45 0.02 1 347 32 32 VAL HB H 2.33 0.02 1 348 32 32 VAL HG1 H 0.83 0.02 1 349 32 32 VAL HG2 H 0.73 0.02 1 350 32 32 VAL C C 175.7 0.2 1 351 32 32 VAL CA C 60.6 0.2 1 352 32 32 VAL CB C 31.2 0.2 1 353 32 32 VAL CG1 C 21.4 0.02 1 354 32 32 VAL CG2 C 18.8 0.02 1 355 32 32 VAL N N 105.6 0.2 1 356 33 33 ASP H H 7.80 0.02 1 357 33 33 ASP HA H 4.91 0.02 1 358 33 33 ASP HB2 H 2.70 0.02 2 359 33 33 ASP HB3 H 2.90 0.02 2 360 33 33 ASP C C 174.9 0.2 1 361 33 33 ASP CA C 55.1 0.2 1 362 33 33 ASP CB C 43.9 0.2 1 363 33 33 ASP N N 122.1 0.2 1 364 34 34 ASP H H 8.81 0.02 1 365 34 34 ASP HA H 5.06 0.02 1 366 34 34 ASP HB2 H 2.68 0.02 2 367 34 34 ASP HB3 H 3.09 0.02 2 368 34 34 ASP C C 176.5 0.2 1 369 34 34 ASP CA C 53.7 0.2 1 370 34 34 ASP CB C 41.6 0.2 1 371 34 34 ASP N N 121.8 0.2 1 372 35 35 TYR H H 8.57 0.02 1 373 35 35 TYR HA H 5.22 0.02 1 374 35 35 TYR HB2 H 2.86 0.02 2 375 35 35 TYR HB3 H 2.89 0.02 2 376 35 35 TYR HD1 H 6.84 0.02 1 377 35 35 TYR HD2 H 6.84 0.02 1 378 35 35 TYR HE1 H 6.61 0.02 1 379 35 35 TYR HE2 H 6.61 0.02 1 380 35 35 TYR C C 171.8 0.2 1 381 35 35 TYR CA C 56.3 0.2 1 382 35 35 TYR CB C 40.7 0.2 1 383 35 35 TYR CD1 C 134.5 0.02 1 384 35 35 TYR CD2 C 134.5 0.02 1 385 35 35 TYR CE1 C 118.0 0.02 1 386 35 35 TYR CE2 C 118.0 0.02 1 387 35 35 TYR N N 117.9 0.2 1 388 36 36 VAL H H 9.34 0.02 1 389 36 36 VAL HA H 4.66 0.02 1 390 36 36 VAL HB H 1.73 0.02 1 391 36 36 VAL HG1 H 0.30 0.02 1 392 36 36 VAL HG2 H 0.68 0.02 1 393 36 36 VAL C C 173.3 0.2 1 394 36 36 VAL CA C 59.3 0.2 1 395 36 36 VAL CB C 35.1 0.2 1 396 36 36 VAL CG1 C 22.1 0.02 1 397 36 36 VAL CG2 C 22.0 0.02 1 398 36 36 VAL N N 120.7 0.2 1 399 37 37 ILE H H 8.82 0.02 1 400 37 37 ILE HA H 4.82 0.02 1 401 37 37 ILE HB H 1.61 0.02 1 402 37 37 ILE HG12 H 0.98 0.02 2 403 37 37 ILE HG13 H 1.43 0.02 2 404 37 37 ILE HG2 H 0.77 0.02 1 405 37 37 ILE HD1 H 0.82 0.02 1 406 37 37 ILE C C 175.5 0.2 1 407 37 37 ILE CA C 59.7 0.2 1 408 37 37 ILE CB C 40.6 0.2 1 409 37 37 ILE CG1 C 27.6 0.2 1 410 37 37 ILE CG2 C 17.9 0.2 1 411 37 37 ILE CD1 C 14.3 0.2 1 412 37 37 ILE N N 124.1 0.2 1 413 38 38 ASP H H 8.28 0.02 1 414 38 38 ASP HA H 4.43 0.02 1 415 38 38 ASP HB2 H 1.98 0.02 2 416 38 38 ASP HB3 H 0.84 0.02 2 417 38 38 ASP C C 177.0 0.2 1 418 38 38 ASP CA C 51.4 0.2 1 419 38 38 ASP CB C 41.2 0.2 1 420 38 38 ASP N N 126.6 0.2 1 421 39 39 GLY H H 8.91 0.02 1 422 39 39 GLY HA2 H 3.64 0.02 2 423 39 39 GLY HA3 H 3.85 0.02 2 424 39 39 GLY C C 174.5 0.2 1 425 39 39 GLY CA C 47.6 0.2 1 426 39 39 GLY N N 114.9 0.2 1 427 40 40 GLY H H 8.22 0.02 1 428 40 40 GLY HA2 H 3.90 0.02 1 429 40 40 GLY HA3 H 3.90 0.02 1 430 40 40 GLY C C 173.9 0.2 1 431 40 40 GLY CA C 45.0 0.2 1 432 40 40 GLY N N 112.2 0.2 1 433 41 41 GLU H H 7.77 0.02 1 434 41 41 GLU HA H 4.75 0.02 1 435 41 41 GLU HB2 H 1.79 0.02 2 436 41 41 GLU HB3 H 1.87 0.02 2 437 41 41 GLU HG2 H 2.36 0.02 2 438 41 41 GLU HG3 H 2.43 0.02 2 439 41 41 GLU C C 174.8 0.2 1 440 41 41 GLU CA C 54.3 0.2 1 441 41 41 GLU CB C 30.3 0.2 1 442 41 41 GLU CG C 34.7 0.2 1 443 41 41 GLU N N 120.2 0.2 1 444 42 42 ILE H H 8.72 0.02 1 445 42 42 ILE HA H 4.78 0.02 1 446 42 42 ILE HB H 1.61 0.02 1 447 42 42 ILE HG12 H 1.01 0.02 2 448 42 42 ILE HG13 H 1.36 0.02 2 449 42 42 ILE HG2 H 0.56 0.02 1 450 42 42 ILE HD1 H 0.51 0.02 1 451 42 42 ILE C C 174.8 0.2 1 452 42 42 ILE CA C 59.2 0.2 1 453 42 42 ILE CB C 40.3 0.2 1 454 42 42 ILE CG1 C 27.8 0.2 1 455 42 42 ILE CG2 C 17.6 0.2 1 456 42 42 ILE CD1 C 13.3 0.2 1 457 42 42 ILE N N 122.0 0.2 1 458 43 43 ILE H H 9.23 0.02 1 459 43 43 ILE HA H 4.48 0.02 1 460 43 43 ILE HB H 1.23 0.02 1 461 43 43 ILE HG12 H -0.39 0.02 2 462 43 43 ILE HG13 H 0.66 0.02 2 463 43 43 ILE HG2 H 0.82 0.02 1 464 43 43 ILE HD1 H -0.21 0.02 1 465 43 43 ILE C C 176.4 0.2 1 466 43 43 ILE CA C 61.0 0.2 1 467 43 43 ILE CB C 42.3 0.2 1 468 43 43 ILE CG1 C 29.4 0.2 1 469 43 43 ILE CG2 C 21.3 0.2 1 470 43 43 ILE CD1 C 16.8 0.2 1 471 43 43 ILE N N 126.4 0.2 1 472 44 44 LEU H H 10.93 0.02 1 473 44 44 LEU HA H 4.28 0.02 1 474 44 44 LEU HB2 H 1.65 0.02 2 475 44 44 LEU HB3 H 1.89 0.02 2 476 44 44 LEU HG H 1.71 0.02 1 477 44 44 LEU HD1 H 1.06 0.02 2 478 44 44 LEU HD2 H 1.06 0.02 2 479 44 44 LEU C C 179.3 0.2 1 480 44 44 LEU CA C 56.5 0.2 1 481 44 44 LEU CB C 42.6 0.2 1 482 44 44 LEU CG C 27.8 0.2 1 483 44 44 LEU CD1 C 25.5 0.02 1 484 44 44 LEU CD2 C 25.5 0.02 1 485 44 44 LEU N N 130.9 0.2 1 486 45 45 ARG H H 8.61 0.02 1 487 45 45 ARG HA H 3.89 0.02 1 488 45 45 ARG HB2 H 1.69 0.02 2 489 45 45 ARG HB3 H 2.02 0.02 2 490 45 45 ARG HG2 H 1.69 0.02 2 491 45 45 ARG HG3 H 1.78 0.02 2 492 45 45 ARG HD2 H 3.28 0.02 2 493 45 45 ARG HD3 H 3.36 0.02 2 494 45 45 ARG HE H 7.76 0.02 1 495 45 45 ARG C C 179.3 0.2 1 496 45 45 ARG CA C 60.2 0.2 1 497 45 45 ARG CB C 29.4 0.2 1 498 45 45 ARG CG C 27.6 0.2 1 499 45 45 ARG CD C 42.9 0.2 1 500 45 45 ARG N N 125.4 0.2 1 501 45 45 ARG NE N 83.32 0.2 1 502 46 46 GLU H H 9.02 0.02 1 503 46 46 GLU HA H 4.21 0.02 1 504 46 46 GLU HB2 H 2.01 0.02 1 505 46 46 GLU HB3 H 2.01 0.02 1 506 46 46 GLU HG2 H 2.26 0.02 2 507 46 46 GLU HG3 H 2.32 0.02 2 508 46 46 GLU C C 176.7 0.2 1 509 46 46 GLU CA C 59.0 0.2 1 510 46 46 GLU CB C 29.6 0.2 1 511 46 46 GLU CG C 36.4 0.2 1 512 46 46 GLU N N 117.5 0.2 1 513 47 47 ASN H H 7.87 0.02 1 514 47 47 ASN HA H 5.10 0.02 1 515 47 47 ASN HB2 H 2.96 0.02 2 516 47 47 ASN HB3 H 3.34 0.02 2 517 47 47 ASN C C 175.2 0.2 1 518 47 47 ASN CA C 52.8 0.2 1 519 47 47 ASN CB C 40.5 0.2 1 520 47 47 ASN N N 115.9 0.2 1 521 48 48 LEU H H 7.76 0.02 1 522 48 48 LEU HA H 4.06 0.02 1 523 48 48 LEU HB2 H 1.52 0.02 2 524 48 48 LEU HB3 H 2.16 0.02 2 525 48 48 LEU HG H 1.67 0.02 1 526 48 48 LEU HD1 H 1.05 0.02 1 527 48 48 LEU HD2 H 1.07 0.02 1 528 48 48 LEU C C 177.2 0.2 1 529 48 48 LEU CA C 59.0 0.2 1 530 48 48 LEU CB C 42.8 0.2 1 531 48 48 LEU CG C 27.1 0.2 1 532 48 48 LEU CD1 C 23.5 0.02 1 533 48 48 LEU CD2 C 25.6 0.02 1 534 48 48 LEU N N 122.3 0.2 1 535 49 49 GLU H H 8.77 0.02 1 536 49 49 GLU HA H 3.67 0.02 1 537 49 49 GLU HB2 H 1.56 0.02 2 538 49 49 GLU HB3 H 1.72 0.02 2 539 49 49 GLU HG2 H 1.56 0.02 2 540 49 49 GLU HG3 H 1.61 0.02 2 541 49 49 GLU C C 176.2 0.2 1 542 49 49 GLU CA C 61.3 0.2 1 543 49 49 GLU CB C 28.2 0.2 1 544 49 49 GLU CG C 36.3 0.2 1 545 49 49 GLU N N 118.8 0.2 1 546 50 50 ARG H H 8.00 0.02 1 547 50 50 ARG HA H 3.86 0.02 1 548 50 50 ARG HB2 H 1.66 0.02 2 549 50 50 ARG HB3 H 1.75 0.02 2 550 50 50 ARG HG2 H 1.53 0.02 1 551 50 50 ARG HG3 H 1.53 0.02 1 552 50 50 ARG HD2 H 2.03 0.02 2 553 50 50 ARG HD3 H 2.74 0.02 2 554 50 50 ARG HE H 6.93 0.02 1 555 50 50 ARG C C 174.1 0.2 1 556 50 50 ARG CA C 60.1 0.2 1 557 50 50 ARG CB C 29.9 0.2 1 558 50 50 ARG CG C 26.0 0.2 1 559 50 50 ARG CD C 44.3 0.2 1 560 50 50 ARG N N 119.1 0.2 1 561 50 50 ARG NE N 85.3 0.2 1 562 51 51 TYR H H 8.25 0.02 1 563 51 51 TYR HA H 4.61 0.02 1 564 51 51 TYR HB2 H 3.24 0.02 2 565 51 51 TYR HB3 H 3.31 0.02 2 566 51 51 TYR HD1 H 6.47 0.02 1 567 51 51 TYR HD2 H 6.47 0.02 1 568 51 51 TYR HE1 H 7.03 0.02 1 569 51 51 TYR HE2 H 7.03 0.02 1 570 51 51 TYR C C 178.5 0.2 1 571 51 51 TYR CA C 61.7 0.2 1 572 51 51 TYR CB C 40.0 0.2 1 573 51 51 TYR CD1 C 132.2 0.02 1 574 51 51 TYR CD2 C 132.2 0.02 1 575 51 51 TYR CE1 C 118.2 0.02 1 576 51 51 TYR CE2 C 118.2 0.02 1 577 51 51 TYR N N 120.4 0.2 1 578 52 52 LEU H H 9.03 0.02 1 579 52 52 LEU HA H 3.69 0.02 1 580 52 52 LEU HB2 H 0.90 0.02 2 581 52 52 LEU HB3 H 2.13 0.02 2 582 52 52 LEU HG H 2.19 0.02 1 583 52 52 LEU HD1 H 0.95 0.02 1 584 52 52 LEU HD2 H 0.42 0.02 1 585 52 52 LEU C C 180.0 0.2 1 586 52 52 LEU CA C 57.6 0.2 1 587 52 52 LEU CB C 40.8 0.2 1 588 52 52 LEU CG C 26.5 0.2 1 589 52 52 LEU CD1 C 27.3 0.02 1 590 52 52 LEU CD2 C 22.9 0.02 1 591 52 52 LEU N N 118.3 0.2 1 592 53 53 ARG H H 8.53 0.02 1 593 53 53 ARG HA H 4.82 0.02 1 594 53 53 ARG HB2 H 2.07 0.02 1 595 53 53 ARG HB3 H 2.07 0.02 1 596 53 53 ARG HG2 H 1.77 0.02 2 597 53 53 ARG HG3 H 2.04 0.02 2 598 53 53 ARG HD2 H 3.37 0.02 1 599 53 53 ARG HD3 H 3.37 0.02 1 600 53 53 ARG HE H 7.46 0.02 1 601 53 53 ARG C C 179.1 0.2 1 602 53 53 ARG CA C 59.3 0.2 1 603 53 53 ARG CB C 31.9 0.2 1 604 53 53 ARG CG C 28.1 0.2 1 605 53 53 ARG CD C 43.9 0.2 1 606 53 53 ARG N N 119.4 0.2 1 607 53 53 ARG NE N 84.7 0.2 1 608 54 54 GLU H H 9.09 0.02 1 609 54 54 GLU HA H 4.10 0.02 1 610 54 54 GLU HB2 H 2.15 0.02 2 611 54 54 GLU HB3 H 2.23 0.02 2 612 54 54 GLU HG2 H 2.38 0.02 2 613 54 54 GLU HG3 H 2.72 0.02 2 614 54 54 GLU C C 178.7 0.2 1 615 54 54 GLU CA C 59.3 0.2 1 616 54 54 GLU CB C 31.0 0.2 1 617 54 54 GLU CG C 37.5 0.2 1 618 54 54 GLU N N 116.7 0.2 1 619 55 55 GLN H H 8.76 0.02 1 620 55 55 GLN HA H 4.29 0.02 1 621 55 55 GLN HB2 H 1.24 0.02 2 622 55 55 GLN HB3 H 1.55 0.02 2 623 55 55 GLN HG2 H 1.70 0.02 2 624 55 55 GLN HG3 H 1.88 0.02 2 625 55 55 GLN HE21 H 7.66 0.02 1 626 55 55 GLN HE22 H 7.14 0.02 1 627 55 55 GLN C C 177.7 0.2 1 628 55 55 GLN CA C 55.8 0.2 1 629 55 55 GLN CB C 28.0 0.2 1 630 55 55 GLN CG C 34.7 0.2 1 631 55 55 GLN N N 113.9 0.2 1 632 55 55 GLN NE2 N 113.3 0.2 1 633 56 56 LEU H H 6.65 0.02 1 634 56 56 LEU HA H 4.70 0.02 1 635 56 56 LEU HB2 H 1.72 0.02 2 636 56 56 LEU HB3 H 2.03 0.02 2 637 56 56 LEU HG H 1.39 0.02 1 638 56 56 LEU HD1 H 0.82 0.02 1 639 56 56 LEU HD2 H 0.88 0.02 1 640 56 56 LEU C C 178.0 0.2 1 641 56 56 LEU CA C 55.3 0.2 1 642 56 56 LEU CB C 43.8 0.2 1 643 56 56 LEU CG C 29.2 0.2 1 644 56 56 LEU CD1 C 26.2 0.02 1 645 56 56 LEU CD2 C 24.5 0.02 1 646 56 56 LEU N N 116.2 0.2 1 647 57 57 GLY H H 7.16 0.02 1 648 57 57 GLY HA2 H 4.07 0.02 1 649 57 57 GLY HA3 H 4.07 0.02 1 650 57 57 GLY C C 175.0 0.2 1 651 57 57 GLY CA C 46.9 0.2 1 652 57 57 GLY N N 109.0 0.2 1 653 58 58 PHE H H 8.48 0.02 1 654 58 58 PHE HA H 4.69 0.02 1 655 58 58 PHE HB2 H 2.34 0.02 2 656 58 58 PHE HB3 H 2.72 0.02 2 657 58 58 PHE HD1 H 6.94 0.02 1 658 58 58 PHE HD2 H 6.94 0.02 1 659 58 58 PHE HE1 H 7.12 0.02 1 660 58 58 PHE HE2 H 7.12 0.02 1 661 58 58 PHE HZ H 7.07 0.02 1 662 58 58 PHE C C 175.7 0.2 1 663 58 58 PHE CA C 57.9 0.2 1 664 58 58 PHE CB C 39.5 0.2 1 665 58 58 PHE CD1 C 130.4 0.02 1 666 58 58 PHE CD2 C 130.4 0.02 1 667 58 58 PHE CE1 C 130.9 0.02 1 668 58 58 PHE CE2 C 130.9 0.02 1 669 58 58 PHE CZ C 129.3 0.2 1 670 58 58 PHE N N 123.1 0.2 1 671 59 59 GLU H H 8.44 0.02 1 672 59 59 GLU HA H 4.82 0.02 1 673 59 59 GLU HB2 H 1.84 0.02 2 674 59 59 GLU HB3 H 1.96 0.02 2 675 59 59 GLU HG2 H 2.11 0.02 2 676 59 59 GLU HG3 H 2.28 0.02 2 677 59 59 GLU C C 174.7 0.2 1 678 59 59 GLU CA C 54.6 0.2 1 679 59 59 GLU CB C 32.8 0.2 1 680 59 59 GLU CG C 36.2 0.2 1 681 59 59 GLU N N 118.6 0.2 1 682 60 60 PHE H H 9.11 0.02 1 683 60 60 PHE HA H 4.47 0.02 1 684 60 60 PHE HB2 H 2.95 0.02 1 685 60 60 PHE HB3 H 2.95 0.02 1 686 60 60 PHE HD1 H 7.32 0.02 1 687 60 60 PHE HD2 H 7.32 0.02 1 688 60 60 PHE HE1 H 7.16 0.02 1 689 60 60 PHE HE2 H 7.16 0.02 1 690 60 60 PHE HZ H 7.22 0.02 1 691 60 60 PHE C C 175.1 0.2 1 692 60 60 PHE CA C 58.1 0.2 1 693 60 60 PHE CB C 39.9 0.2 1 694 60 60 PHE CD1 C 132.3 0.02 1 695 60 60 PHE CD2 C 132.3 0.02 1 696 60 60 PHE CE1 C 130.8 0.02 1 697 60 60 PHE CE2 C 130.8 0.02 1 698 60 60 PHE CZ C 128.3 0.2 1 699 60 60 PHE N N 124.3 0.2 1 700 61 61 LYS H H 8.51 0.02 1 701 61 61 LYS HA H 4.36 0.02 1 702 61 61 LYS HB2 H 0.35 0.02 2 703 61 61 LYS HB3 H 1.01 0.02 2 704 61 61 LYS HG2 H 0.87 0.02 2 705 61 61 LYS HG3 H 0.99 0.02 2 706 61 61 LYS HD2 H 1.47 0.02 2 707 61 61 LYS HD3 H 1.50 0.02 2 708 61 61 LYS HE2 H 2.75 0.02 2 709 61 61 LYS HE3 H 2.90 0.02 2 710 61 61 LYS C C 174.7 0.2 1 711 61 61 LYS CA C 53.8 0.2 1 712 61 61 LYS CB C 31.3 0.2 1 713 61 61 LYS CG C 23.9 0.2 1 714 61 61 LYS CD C 27.9 0.2 1 715 61 61 LYS CE C 42.2 0.2 1 716 61 61 LYS N N 124.9 0.2 1 717 62 62 ASN H H 8.40 0.02 1 718 62 62 ASN HA H 4.91 0.02 1 719 62 62 ASN HB2 H 2.69 0.02 2 720 62 62 ASN HB3 H 2.80 0.02 2 721 62 62 ASN C C 175.5 0.2 1 722 62 62 ASN CA C 52.4 0.2 1 723 62 62 ASN CB C 39.4 0.2 1 724 62 62 ASN N N 121.8 0.2 1 725 63 63 ALA H H 8.96 0.02 1 726 63 63 ALA HA H 4.17 0.02 1 727 63 63 ALA HB H 1.32 0.02 1 728 63 63 ALA C C 178.2 0.2 1 729 63 63 ALA CA C 53.3 0.2 1 730 63 63 ALA CB C 19.3 0.2 1 731 63 63 ALA N N 126.2 0.2 1 732 64 64 GLN H H 8.57 0.02 1 733 64 64 GLN HA H 4.28 0.02 1 734 64 64 GLN HB2 H 2.02 0.02 2 735 64 64 GLN HB3 H 2.14 0.02 2 736 64 64 GLN HG2 H 2.41 0.02 1 737 64 64 GLN HG3 H 2.41 0.02 1 738 64 64 GLN HE21 H 7.58 0.02 1 739 64 64 GLN HE22 H 6.90 0.02 1 740 64 64 GLN C C 176.2 0.2 1 741 64 64 GLN CA C 56.3 0.2 1 742 64 64 GLN CB C 29.4 0.2 1 743 64 64 GLN CG C 34.0 0.2 1 744 64 64 GLN N N 119.9 0.2 1 745 64 64 GLN NE2 N 112.7 0.2 1 746 65 65 LEU H H 8.08 0.02 1 747 65 65 LEU HA H 4.32 0.02 1 748 65 65 LEU HB2 H 1.55 0.02 1 749 65 65 LEU HB3 H 1.55 0.02 1 750 65 65 LEU HG H 1.56 0.02 1 751 65 65 LEU HD1 H 0.88 0.02 1 752 65 65 LEU HD2 H 0.82 0.02 1 753 65 65 LEU C C 177.2 0.2 1 754 65 65 LEU CA C 55.3 0.2 1 755 65 65 LEU CB C 42.7 0.2 1 756 65 65 LEU CG C 27.1 0.2 1 757 65 65 LEU CD1 C 25.1 0.02 1 758 65 65 LEU CD2 C 23.6 0.02 1 759 65 65 LEU N N 121.7 0.2 1 760 66 66 GLU H H 8.29 0.02 1 761 66 66 GLU HA H 4.19 0.02 1 762 66 66 GLU HB2 H 1.89 0.02 1 763 66 66 GLU HB3 H 1.89 0.02 1 764 66 66 GLU HG2 H 2.16 0.02 2 765 66 66 GLU HG3 H 2.21 0.02 2 766 66 66 GLU C C 176.3 0.2 1 767 66 66 GLU CA C 56.8 0.2 1 768 66 66 GLU CB C 30.4 0.2 1 769 66 66 GLU CG C 36.2 0.2 1 770 66 66 GLU N N 120.4 0.2 1 771 67 67 HIS H H 8.28 0.02 1 772 67 67 HIS HA H 4.62 0.02 1 773 67 67 HIS HB2 H 3.03 0.02 2 774 67 67 HIS HB3 H 3.07 0.02 2 775 67 67 HIS HD2 H 7.09 0.02 1 776 67 67 HIS C C 173.9 0.2 1 777 67 67 HIS CA C 55.9 0.2 1 778 67 67 HIS CB C 30.1 0.2 1 779 67 67 HIS CD2 C 120.2 0.2 1 780 67 67 HIS N N 119.3 0.2 1 781 68 68 HIS H H 8.18 0.02 1 782 68 68 HIS HA H 4.44 0.02 1 783 68 68 HIS HB2 H 3.09 0.02 2 784 68 68 HIS HB3 H 3.21 0.02 2 785 68 68 HIS CA C 57.3 0.2 1 786 68 68 HIS CB C 30.2 0.2 1 787 68 68 HIS N N 125.3 0.2 1 788 69 69 HIS HD2 H 7.00 0.02 1 789 69 69 HIS CD2 C 119.6 0.2 1 stop_ save_