data_6688 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR chemical shift entry for protein Rv1980c (MPT64) from M. tuberculosis ; _BMRB_accession_number 6688 _BMRB_flat_file_name bmr6688.str _Entry_type original _Submission_date 2005-06-13 _Accession_date 2005-06-13 _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 Danahy Jessica M. . 2 Potter Belinda M. . 3 Geisbrecht Brian V. . 4 Laity John H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 995 "13C chemical shifts" 832 "15N chemical shifts" 199 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-09-02 original BMRB . stop_ _Original_release_date 2015-09-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Assignment of Protein Rv1980c from Mycobacterium Tuberculosis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16222561 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Danahy Jessica M. . 2 Potter Belinda M. . 3 Geisbrecht Brian V. . 4 Laity John H. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 33 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 73 _Page_last 73 _Year 2005 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title ; NMRView: A computer program for the visualization and analysis of NMR Data ; _Citation_status published _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 Johnson B. A. . 2 Blevins R. A. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 603 _Page_last 614 _Year 1994 _Details . save_ save_citation_3 _Saveframe_category citation _Citation_full . _Citation_title ; NMRPipe: a multidimensional spectral processing system based on UNIX pipes ; _Citation_status published _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 Delaglio F. . . 2 Grzesiek S. . . 3 Vuister G. W. . 4 Zhu G. . . 5 Pfeifer J. . . 6 Bax A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 277 _Page_last 293 _Year 1995 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Rv1980c (monomer)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Rv1980c (MPT64)' $Rv1980c_(MPT64)_polypeptide stop_ _System_molecular_weight 22564 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'Possible Secreted Virulence Factor' Unknown stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Rv1980c_(MPT64)_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Rv1980c (MPT64) polypeptide' _Molecular_mass 22564 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Possible Virulence Factor' Unknown stop_ _Details 'Cys7-Cys19 Disulfide' ############################## # Polymer residue sequence # ############################## _Residue_count 206 _Mol_residue_sequence ; MAPKTYCEELKGTDTGQACQ IQMSDPAYNINISLPSYYPD QKSLENYIAQTRDKFLSAAT SSTPREAPYELNITSATYQS AIPPRGTQAVVLKVYQNAGG THPTTTYKAFDWDQAYRKPI TYDTLWQADTDPLPVVFPIV QGELSKQTGQQVSIAPNAGL DPVNYQNFAVTNDGVIFFFN PGELLPEAAGPTQVLVPRSA IDSMLA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 PRO 4 LYS 5 THR 6 TYR 7 CYS 8 GLU 9 GLU 10 LEU 11 LYS 12 GLY 13 THR 14 ASP 15 THR 16 GLY 17 GLN 18 ALA 19 CYS 20 GLN 21 ILE 22 GLN 23 MET 24 SER 25 ASP 26 PRO 27 ALA 28 TYR 29 ASN 30 ILE 31 ASN 32 ILE 33 SER 34 LEU 35 PRO 36 SER 37 TYR 38 TYR 39 PRO 40 ASP 41 GLN 42 LYS 43 SER 44 LEU 45 GLU 46 ASN 47 TYR 48 ILE 49 ALA 50 GLN 51 THR 52 ARG 53 ASP 54 LYS 55 PHE 56 LEU 57 SER 58 ALA 59 ALA 60 THR 61 SER 62 SER 63 THR 64 PRO 65 ARG 66 GLU 67 ALA 68 PRO 69 TYR 70 GLU 71 LEU 72 ASN 73 ILE 74 THR 75 SER 76 ALA 77 THR 78 TYR 79 GLN 80 SER 81 ALA 82 ILE 83 PRO 84 PRO 85 ARG 86 GLY 87 THR 88 GLN 89 ALA 90 VAL 91 VAL 92 LEU 93 LYS 94 VAL 95 TYR 96 GLN 97 ASN 98 ALA 99 GLY 100 GLY 101 THR 102 HIS 103 PRO 104 THR 105 THR 106 THR 107 TYR 108 LYS 109 ALA 110 PHE 111 ASP 112 TRP 113 ASP 114 GLN 115 ALA 116 TYR 117 ARG 118 LYS 119 PRO 120 ILE 121 THR 122 TYR 123 ASP 124 THR 125 LEU 126 TRP 127 GLN 128 ALA 129 ASP 130 THR 131 ASP 132 PRO 133 LEU 134 PRO 135 VAL 136 VAL 137 PHE 138 PRO 139 ILE 140 VAL 141 GLN 142 GLY 143 GLU 144 LEU 145 SER 146 LYS 147 GLN 148 THR 149 GLY 150 GLN 151 GLN 152 VAL 153 SER 154 ILE 155 ALA 156 PRO 157 ASN 158 ALA 159 GLY 160 LEU 161 ASP 162 PRO 163 VAL 164 ASN 165 TYR 166 GLN 167 ASN 168 PHE 169 ALA 170 VAL 171 THR 172 ASN 173 ASP 174 GLY 175 VAL 176 ILE 177 PHE 178 PHE 179 PHE 180 ASN 181 PRO 182 GLY 183 GLU 184 LEU 185 LEU 186 PRO 187 GLU 188 ALA 189 ALA 190 GLY 191 PRO 192 THR 193 GLN 194 VAL 195 LEU 196 VAL 197 PRO 198 ARG 199 SER 200 ALA 201 ILE 202 ASP 203 SER 204 MET 205 LEU 206 ALA 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 _Strain $Rv1980c_(MPT64)_polypeptide 'Mycobacterium tuberculosis' 83332 Eubacteria 'Not applicable' Mycobacterium tuberculosis H37Rv stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Rv1980c_(MPT64)_polypeptide 'recombinant technology' 'E. coli' Escherichia coli BL21 'DE3 lysogen' . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'MES, D2O, NaN3, DSS' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv1980c_(MPT64)_polypeptide 2.0 mM '[U-15N; U-13C]' MES 20 mM . D2O 5 % . NaN3 1 mM . DSS 0.2 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Task 'Data analysis' stop_ _Details . _Citation_label $citation_2 save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 97.027.12.56 loop_ _Task 'Raw spectral data processing' stop_ _Details . _Citation_label $citation_3 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_14.1_T_Varian_Inova_600_Mhz _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details 'triple resonance {1H, 15N, 13C} probe (cryoprobe)' 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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_(HCA)CO(CA)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CO(CA)NH' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_13C-NOESY-HSQC_(centered_at_43_ppm)_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-NOESY-HSQC (centered at 43 ppm)' _Sample_label $sample_1 save_ save_3D_13C-NOESY-HSQC_(centered_at_125_ppm)_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-NOESY-HSQC (centered at 125 ppm)' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_15N-NOESY-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-NOESY-HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H-15N_HSQC _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNCACB _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_HNHA _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNHA _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name 3D_CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNCA _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_(HCA)CO(CA)NH _Saveframe_category NMR_applied_experiment _Experiment_name 3D_(HCA)CO(CA)NH _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNCO _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_15N-NOESY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-NOESY-HSQC _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_HCCH-COSY _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_HCCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_13C-NOESY-HSQC_(centered_at_43_ppm) _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-NOESY-HSQC_(centered_at_43_ppm) _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_13C-NOESY-HSQC_(centered_at_125_ppm) _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-NOESY-HSQC_(centered_at_125_ppm) _BMRB_pulse_sequence_accession_number . _Details BioPack save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.85 0.03 pH temperature 303 0.1 K 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D 1H-15N_HSQC' '3D HNCACB' '3D HNHA' '3D CBCA(CO)NH' '3D HNCA' '3D (HCA)CO(CA)NH' '3D HNCO' '3D 15N-NOESY-HSQC' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D 13C-NOESY-HSQC (centered at 43 ppm)' '3D 13C-NOESY-HSQC (centered at 125 ppm)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Rv1980c (MPT64)' _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 PRO HA H 4.31 0.015 1 2 3 3 PRO HB2 H 2.06 0.02 1 3 3 3 PRO HB3 H 1.91 0.02 1 4 3 3 PRO HD2 H 2.97 0.02 9 5 3 3 PRO C C 176.6 0.08 1 6 3 3 PRO CA C 62.71 0.31 1 7 3 3 PRO CB C 32.13 0.31 1 8 3 3 PRO CD C 50.64 0.31 9 9 4 4 LYS H H 8.53 0.015 1 10 4 4 LYS HA H 4.45 0.015 1 11 4 4 LYS HB2 H 1.86 0.02 1 12 4 4 LYS HB3 H 1.78 0.02 1 13 4 4 LYS HG2 H 1.49 0.02 1 14 4 4 LYS HG3 H 1.43 0.02 1 15 4 4 LYS HD2 H 1.63 0.02 1 16 4 4 LYS HD3 H 1.59 0.02 1 17 4 4 LYS HE2 H 2.95 0.02 1 18 4 4 LYS C C 177.3 0.08 1 19 4 4 LYS CA C 56.24 0.31 1 20 4 4 LYS CB C 33.74 0.31 1 21 4 4 LYS CG C 25.02 0.31 1 22 4 4 LYS CD C 28.77 0.31 1 23 4 4 LYS CE C 41.89 0.31 1 24 4 4 LYS N N 122.3 0.14 1 25 5 5 THR H H 8.47 0.015 1 26 5 5 THR HA H 4.7 0.015 1 27 5 5 THR HB H 4.45 0.02 1 28 5 5 THR HG2 H 1.24 0.02 1 29 5 5 THR C C 176.1 0.08 1 30 5 5 THR CA C 60.36 0.31 1 31 5 5 THR CB C 71.28 0.31 1 32 5 5 THR CG2 C 20.95 0.31 1 33 5 5 THR N N 113.4 0.14 1 34 6 6 TYR H H 8.26 0.015 1 35 6 6 TYR HA H 4.42 0.015 1 36 6 6 TYR HB2 H 3.12 0.015 1 37 6 6 TYR HB3 H 2.96 0.015 1 38 6 6 TYR HD1 H 6.86 0.015 3 39 6 6 TYR HE1 H 6.63 0.015 3 40 6 6 TYR C C 177 0.08 1 41 6 6 TYR CA C 59.23 0.31 1 42 6 6 TYR CB C 37.18 0.31 1 43 6 6 TYR CD1 C 134.26 0.31 3 44 6 6 TYR CE1 C 118.45 0.31 3 45 6 6 TYR N N 117.7 0.14 1 46 7 7 CYS H H 7.64 0.015 1 47 7 7 CYS HA H 4.73 0.015 1 48 7 7 CYS HB2 H 3.13 0.02 4 49 7 7 CYS C C 176.4 0.08 1 50 7 7 CYS CA C 58.75 0.31 1 51 7 7 CYS CB C 39.71 0.31 1 52 7 7 CYS N N 121.2 0.14 1 53 8 8 GLU H H 7.54 0.015 1 54 8 8 GLU HA H 4.1 0.015 1 55 8 8 GLU HB2 H 2.21 0.02 5 56 8 8 GLU HB3 H 1.99 0.02 5 57 8 8 GLU HG2 H 2.55 0.02 5 58 8 8 GLU HG3 H 2.39 0.02 5 59 8 8 GLU C C 181.4 0.08 1 60 8 8 GLU CA C 58.75 0.31 1 61 8 8 GLU CB C 29.84 0.31 1 62 8 8 GLU CG C 33.5 0.31 5 63 8 8 GLU N N 117.7 0.14 1 64 9 9 GLU H H 8.22 0.015 1 65 9 9 GLU HA H 4.14 0.015 1 66 9 9 GLU HB2 H 2.21 0.02 5 67 9 9 GLU HB3 H 2.02 0.02 5 68 9 9 GLU HG2 H 2.55 0.02 5 69 9 9 GLU HG3 H 2.39 0.02 5 70 9 9 GLU C C 178.8 0.08 1 71 9 9 GLU CA C 58.76 0.31 1 72 9 9 GLU CB C 29.38 0.31 1 73 9 9 GLU CG C 33.5 0.31 5 74 9 9 GLU N N 121.4 0.14 1 75 10 10 LEU H H 7.7 0.015 1 76 10 10 LEU HA H 4.15 0.015 1 77 10 10 LEU HB2 H 1.72 0.02 1 78 10 10 LEU HB3 H 1.56 0.02 1 79 10 10 LEU C C 174.5 0.08 1 80 10 10 LEU CA C 54.39 0.31 1 81 10 10 LEU CB C 42.45 0.31 1 82 10 10 LEU CD1 C 22.2 0.31 1 83 10 10 LEU CD2 C 25.33 0.31 1 84 10 10 LEU N N 116.8 0.14 1 85 11 11 LYS H H 7.7 0.015 1 86 11 11 LYS HA H 3.95 0.015 1 87 11 11 LYS HB2 H 2.17 0.02 1 88 11 11 LYS HB3 H 1.97 0.02 1 89 11 11 LYS HG2 H 1.37 0.02 4 90 11 11 LYS HD2 H 1.73 0.02 4 91 11 11 LYS HE2 H 3.04 0.02 4 92 11 11 LYS C C 176.9 0.08 1 93 11 11 LYS CA C 56.86 0.31 1 94 11 11 LYS CB C 28.13 0.31 1 95 11 11 LYS CG C 25.33 0.31 1 96 11 11 LYS CD C 28.14 0.31 1 97 11 11 LYS CE C 42.21 0.31 1 98 11 11 LYS N N 112.9 0.14 1 99 12 12 GLY H H 8.49 0.015 1 100 12 12 GLY HA2 H 4.54 0.015 1 101 12 12 GLY HA3 H 3.28 0.015 1 102 12 12 GLY C C 175.2 0.08 1 103 12 12 GLY CA C 45 0.31 1 104 12 12 GLY N N 105.5 0.14 1 105 13 13 THR H H 8.76 0.015 1 106 13 13 THR HA H 4.39 0.015 1 107 13 13 THR HB H 3.99 0.02 1 108 13 13 THR HG2 H 1.14 0.015 1 109 13 13 THR C C 172.9 0.08 1 110 13 13 THR CA C 61.4 0.31 1 111 13 13 THR CB C 71 0.31 1 112 13 13 THR CG2 C 21.58 0.31 1 113 13 13 THR N N 115 0.14 1 114 14 14 ASP H H 8.85 0.015 1 115 14 14 ASP HA H 5.35 0.015 1 116 14 14 ASP HB2 H 2.83 0.02 1 117 14 14 ASP HB3 H 2.4 0.02 1 118 14 14 ASP C C 177.3 0.08 1 119 14 14 ASP CA C 52.82 0.31 1 120 14 14 ASP CB C 41.55 0.31 1 121 14 14 ASP N N 128 0.14 1 122 15 15 THR H H 9.1 0.015 1 123 15 15 THR HA H 4.45 0.015 1 124 15 15 THR HB H 4.64 0.02 1 125 15 15 THR HG2 H 1.23 0.02 1 126 15 15 THR C C 175.7 0.08 1 127 15 15 THR CA C 61.22 0.31 1 128 15 15 THR CB C 70.05 0.31 1 129 15 15 THR CG2 C 20.95 0.31 1 130 15 15 THR N N 114.4 0.14 1 131 16 16 GLY H H 9.03 0.015 1 132 16 16 GLY HA2 H 4.535 0.015 1 133 16 16 GLY HA3 H 3.55 0.015 1 134 16 16 GLY C C 175.7 0.08 1 135 16 16 GLY CA C 45.61 0.31 1 136 16 16 GLY N N 114.4 0.14 1 137 17 17 GLN HE21 H 6.83 0.02 1 138 17 17 GLN HE22 H 7.49 0.02 1 139 17 17 GLN C C 175.1 0.08 1 140 17 17 GLN CA C 55.6 0.31 1 141 17 17 GLN CB C 27.05 0.31 1 142 17 17 GLN NE2 N 112.5 0.14 1 143 18 18 ALA H H 7.81 0.015 1 144 18 18 ALA HA H 4.7 0.015 1 145 18 18 ALA HB H 1.27 0.015 1 146 18 18 ALA C C 174.7 0.08 1 147 18 18 ALA CA C 51.2 0.31 1 148 18 18 ALA CB C 22.11 0.31 1 149 18 18 ALA N N 122.2 0.14 1 150 19 19 CYS H H 8.63 0.015 1 151 19 19 CYS HA H 5.21 0.015 1 152 19 19 CYS HB2 H 2.81 0.02 4 153 19 19 CYS C C 173.6 0.08 1 154 19 19 CYS CA C 55.03 0.31 1 155 19 19 CYS CB C 41.57 0.31 1 156 19 19 CYS N N 118.7 0.14 1 157 20 20 GLN H H 9.09 0.015 1 158 20 20 GLN HA H 5.34 0.015 1 159 20 20 GLN HB2 H 2.03 0.02 4 160 20 20 GLN HG2 H 2.32 0.02 1 161 20 20 GLN HG3 H 2.48 0.02 1 162 20 20 GLN HE21 H 6.79 0.02 1 163 20 20 GLN HE22 H 7.33 0.02 1 164 20 20 GLN C C 175.6 0.08 1 165 20 20 GLN CA C 54.2 0.31 1 166 20 20 GLN CB C 31.24 0.31 1 167 20 20 GLN CG C 33.14 0.31 1 168 20 20 GLN N N 127.3 0.14 1 169 20 20 GLN NE2 N 110.6 0.14 1 170 21 21 ILE H H 9.33 0.015 1 171 21 21 ILE HA H 4.4 0.015 1 172 21 21 ILE HB H 1.67 0.02 1 173 21 21 ILE HG12 H 1.43 0.02 1 174 21 21 ILE HG13 H 1.29 0.02 1 175 21 21 ILE HG2 H 0.85 0.02 1 176 21 21 ILE HD1 H 0.81 0.02 1 177 21 21 ILE C C 174.3 0.08 1 178 21 21 ILE CA C 60.94 0.31 1 179 21 21 ILE CB C 41.25 0.31 1 180 21 21 ILE CG1 C 26.58 0.31 1 181 21 21 ILE CG2 C 17.83 0.31 1 182 21 21 ILE CD1 C 11.58 0.31 1 183 21 21 ILE N N 127.1 0.14 1 184 22 22 GLN H H 8.72 0.015 1 185 22 22 GLN HA H 5.37 0.015 1 186 22 22 GLN HB2 H 2.11 0.02 1 187 22 22 GLN HB3 H 1.99 0.02 1 188 22 22 GLN HG2 H 2.35 0.02 4 189 22 22 GLN C C 175.1 0.08 1 190 22 22 GLN CA C 54.28 0.31 1 191 22 22 GLN CB C 31.91 0.31 1 192 22 22 GLN CG C 33.77 0.31 1 193 22 22 GLN N N 127.1 0.14 1 194 23 23 MET H H 8.86 0.015 1 195 23 23 MET HA H 4.81 0.015 1 196 23 23 MET HB2 H 2.5 0.02 1 197 23 23 MET HB3 H 2.02 0.02 1 198 23 23 MET HG2 H 2.77 0.02 1 199 23 23 MET HG3 H 2.39 0.02 1 200 23 23 MET C C 174.3 0.08 1 201 23 23 MET CA C 55.39 0.31 1 202 23 23 MET CB C 37.79 0.31 1 203 23 23 MET CG C 31.89 0.31 1 204 23 23 MET N N 122.1 0.14 1 205 24 24 SER H H 8.82 0.015 1 206 24 24 SER HA H 5.148 0.015 1 207 24 24 SER HB2 H 3.85 0.02 1 208 24 24 SER HB3 H 3.77 0.02 1 209 24 24 SER C C 171.4 0.08 1 210 24 24 SER CA C 57.5 0.31 1 211 24 24 SER CB C 65.62 0.31 1 212 24 24 SER N N 118.1 0.14 1 213 25 25 ASP H H 8.58 0.015 1 214 25 25 ASP HA H 4.79 0.015 1 215 25 25 ASP HB2 H 1.99 0.02 1 216 25 25 ASP HB3 H 1.1 0.02 1 217 25 25 ASP C C 173.5 0.08 1 218 25 25 ASP CA C 51.9 0.31 1 219 25 25 ASP CB C 45.65 0.31 1 220 25 25 ASP N N 127.6 0.14 1 221 26 26 PRO HA H 4.18 0.015 5 222 26 26 PRO HB2 H 2.31 0.02 5 223 26 26 PRO HB3 H 1.78 0.02 5 224 26 26 PRO HG2 H 1.93 0.02 5 225 26 26 PRO HD2 H 3.51 0.02 5 226 26 26 PRO C C 176.7 0.08 1 227 26 26 PRO CA C 65.65 0.31 1 228 26 26 PRO CB C 31.56 0.31 1 229 26 26 PRO CG C 27.52 0.31 5 230 26 26 PRO CD C 50.12 0.31 5 231 27 27 ALA H H 9.4 0.015 1 232 27 27 ALA HA H 4.4 0.015 1 233 27 27 ALA HB H 1.49 0.02 1 234 27 27 ALA C C 178.7 0.08 1 235 27 27 ALA CA C 52.49 0.31 1 236 27 27 ALA CB C 20.61 0.31 1 237 27 27 ALA N N 116.1 0.14 1 238 28 28 TYR H H 7.56 0.015 1 239 28 28 TYR HA H 5.82 0.015 1 240 28 28 TYR HB2 H 3.18 0.02 1 241 28 28 TYR HB3 H 2.92 0.02 1 242 28 28 TYR HD1 H 6.62 0.02 3 243 28 28 TYR HE1 H 6.5 0.02 3 244 28 28 TYR C C 171.2 0.08 1 245 28 28 TYR CA C 56.87 0.31 1 246 28 28 TYR CB C 39.99 0.31 1 247 28 28 TYR CD1 C 134.37 0.31 3 248 28 28 TYR CE1 C 118.43 0.31 3 249 28 28 TYR N N 113.7 0.14 1 250 29 29 ASN H H 9.01 0.015 1 251 29 29 ASN HA H 5.44 0.015 1 252 29 29 ASN HB2 H 2.81 0.02 4 253 29 29 ASN HB3 H 2.05 0.015 1 254 29 29 ASN HD21 H 6.96 0.015 1 255 29 29 ASN HD22 H 7.96 0.02 1 256 29 29 ASN C C 173.9 0.08 1 257 29 29 ASN CA C 53.39 0.31 1 258 29 29 ASN CB C 43.13 0.31 1 259 29 29 ASN N N 115.4 0.14 1 260 29 29 ASN ND2 N 114.7 0.14 1 261 30 30 ILE H H 9.1 0.015 1 262 30 30 ILE HA H 5 0.015 1 263 30 30 ILE HB H 1.89 0.02 1 264 30 30 ILE HG12 H 1.48 0.02 1 265 30 30 ILE HG13 H 1.35 0.02 1 266 30 30 ILE HG2 H 0.81 0.02 1 267 30 30 ILE HD1 H 0.95 0.02 1 268 30 30 ILE C C 175.1 0.08 1 269 30 30 ILE CA C 60.42 0.31 1 270 30 30 ILE CB C 41.3 0.31 1 271 30 30 ILE CG1 C 25.33 0.31 1 272 30 30 ILE CG2 C 16.89 0.31 1 273 30 30 ILE CD1 C 13.77 0.31 1 274 30 30 ILE N N 121.9 0.14 1 275 31 31 ASN H H 8.86 0.015 1 276 31 31 ASN HA H 5.33 0.015 1 277 31 31 ASN HB2 H 2.95 0.02 1 278 31 31 ASN HB3 H 2.78 0.02 1 279 31 31 ASN HD21 H 7.78 0.02 9 280 31 31 ASN HD22 H 6.81 0.02 9 281 31 31 ASN C C 173.3 0.08 1 282 31 31 ASN CA C 53.44 0.31 1 283 31 31 ASN CB C 41.25 0.31 1 284 31 31 ASN N N 126.7 0.14 1 285 31 31 ASN ND2 N 112.6 0.14 9 286 32 32 ILE H H 9.27 0.015 1 287 32 32 ILE HA H 4.8 0.015 1 288 32 32 ILE HB H 1.97 0.02 1 289 32 32 ILE HG12 H 1.58 0.02 4 290 32 32 ILE HG2 H 0.78 0.02 1 291 32 32 ILE HD1 H 0.65 0.02 1 292 32 32 ILE C C 173.9 0.08 1 293 32 32 ILE CA C 60 0.31 1 294 32 32 ILE CB C 41.24 0.31 1 295 32 32 ILE CG1 C 26.26 0.31 1 296 32 32 ILE CG2 C 15.64 0.31 1 297 32 32 ILE CD1 C 12.51 0.31 1 298 32 32 ILE N N 125 0.14 1 299 33 33 SER H H 8.36 0.015 1 300 33 33 SER HA H 5.14 0.015 1 301 33 33 SER HB2 H 3.9 0.02 1 302 33 33 SER HB3 H 3.77 0.02 1 303 33 33 SER C C 173.4 0.08 1 304 33 33 SER CA C 56.87 0.31 1 305 33 33 SER CB C 64.02 0.31 1 306 33 33 SER N N 122.9 0.14 1 307 34 34 LEU H H 8.7 0.015 1 308 34 34 LEU HA H 4.87 0.015 1 309 34 34 LEU HB2 H 1.58 0.02 1 310 34 34 LEU HB3 H 1.45 0.02 1 311 34 34 LEU HG H 0.66 0.02 1 312 34 34 LEU HD1 H 0.66 0.02 4 313 34 34 LEU C C 174.2 0.08 1 314 34 34 LEU CA C 51.56 0.31 1 315 34 34 LEU CB C 43.76 0.31 1 316 34 34 LEU CG C 26.37 0.31 1 317 34 34 LEU CD1 C 22.83 0.31 4 318 34 34 LEU N N 125.3 0.14 1 319 35 35 PRO C C 177.4 0.08 1 320 35 35 PRO CA C 62.84 0.31 1 321 35 35 PRO CB C 32.1 0.31 1 322 36 36 SER HA H 4.29 0.015 1 323 36 36 SER C C 173.1 0.08 1 324 36 36 SER CA C 61.56 0.31 1 325 36 36 SER CB C 62.51 0.31 1 326 37 37 TYR H H 7.37 0.015 1 327 37 37 TYR HA H 3.83 0.015 1 328 37 37 TYR C C 173.6 0.08 1 329 37 37 TYR CA C 58.05 0.31 1 330 37 37 TYR CB C 40.31 0.31 1 331 37 37 TYR N N 115.1 0.14 1 332 38 38 TYR H H 6.67 0.015 1 333 38 38 TYR HA H 4.33 0.015 1 334 38 38 TYR HB2 H 2.9 0.02 1 335 38 38 TYR HB3 H 2.67 0.02 1 336 38 38 TYR HD1 H 6.99 0.02 3 337 38 38 TYR HE1 H 6.68 0.02 3 338 38 38 TYR C C 174.6 0.08 1 339 38 38 TYR CA C 55.3 0.31 1 340 38 38 TYR CB C 40.31 0.31 1 341 38 38 TYR CD1 C 133.7 0.31 3 342 38 38 TYR CE1 C 118.7 0.31 3 343 38 38 TYR N N 125.9 0.14 1 344 40 40 ASP C C 175 0.08 1 345 40 40 ASP CA C 50.48 0.31 1 346 40 40 ASP CB C 38.82 0.31 1 347 41 41 GLN H H 7.27 0.015 1 348 41 41 GLN HA H 3.62 0.015 1 349 41 41 GLN HB2 H 2.24 0.02 1 350 41 41 GLN HB3 H 2.07 0.02 1 351 41 41 GLN HG2 H 2.47 0.02 1 352 41 41 GLN HG3 H 2.33 0.02 1 353 41 41 GLN HE21 H 6.84 0.02 1 354 41 41 GLN HE22 H 7.44 0.02 1 355 41 41 GLN C C 177.8 0.08 1 356 41 41 GLN CA C 59.69 0.31 1 357 41 41 GLN CB C 29.07 0.31 1 358 41 41 GLN CG C 33.45 0.31 1 359 41 41 GLN N N 120.1 0.14 1 360 41 41 GLN NE2 N 112 0.14 1 361 42 42 LYS H H 8.42 0.015 1 362 42 42 LYS HA H 4.07 0.015 1 363 42 42 LYS HB2 H 1.94 0.02 1 364 42 42 LYS HB3 H 1.83 0.02 1 365 42 42 LYS HG2 H 1.56 0.02 1 366 42 42 LYS HG3 H 1.49 0.02 1 367 42 42 LYS HD2 H 1.72 0.02 4 368 42 42 LYS HE2 H 2.97 0.02 4 369 42 42 LYS C C 178.9 0.08 1 370 42 42 LYS CA C 58.13 0.31 1 371 42 42 LYS CB C 31.23 0.31 1 372 42 42 LYS CG C 25.33 0.31 1 373 42 42 LYS CD C 28.14 0.31 1 374 42 42 LYS CE C 41.89 0.31 1 375 42 42 LYS N N 117.8 0.14 1 376 43 43 SER H H 7.4 0.015 1 377 43 43 SER HA H 4.19 0.015 1 378 43 43 SER HB2 H 3.77 0.02 1 379 43 43 SER HB3 H 3.52 0.02 1 380 43 43 SER C C 176.8 0.08 1 381 43 43 SER CA C 61.72 0.31 1 382 43 43 SER CB C 61.99 0.31 1 383 43 43 SER N N 114.3 0.14 1 384 44 44 LEU H H 6.65 0.015 1 385 44 44 LEU HA H 3.48 0.015 1 386 44 44 LEU HB2 H 1.13 0.02 1 387 44 44 LEU HB3 H 0.68 0.02 1 388 44 44 LEU HG H 0.89 0.02 1 389 44 44 LEU HD1 H 0.27 0.02 2 390 44 44 LEU HD2 H 0.03 0.02 2 391 44 44 LEU C C 177.2 0.08 1 392 44 44 LEU CA C 57.29 0.31 1 393 44 44 LEU CB C 41.65 0.31 1 394 44 44 LEU CG C 26.58 0.31 1 395 44 44 LEU CD1 C 24.08 0.31 1 396 44 44 LEU CD2 C 24.7 0.31 1 397 44 44 LEU N N 120.8 0.14 1 398 45 45 GLU H H 8.45 0.015 1 399 45 45 GLU HA H 3.58 0.015 1 400 45 45 GLU HB2 H 2.24 0.02 1 401 45 45 GLU HB3 H 2.02 0.02 1 402 45 45 GLU HG2 H 2.48 0.02 1 403 45 45 GLU HG3 H 2.34 0.02 1 404 45 45 GLU C C 177.9 0.08 1 405 45 45 GLU CA C 60.02 0.31 1 406 45 45 GLU CB C 30.38 0.31 1 407 45 45 GLU CG C 34.08 0.31 1 408 45 45 GLU N N 118.7 0.14 1 409 46 46 ASN H H 8.33 0.015 1 410 46 46 ASN HA H 4.42 0.015 1 411 46 46 ASN HB2 H 2.96 0.02 1 412 46 46 ASN HB3 H 2.79 0.02 1 413 46 46 ASN HD21 H 6.6 0.02 1 414 46 46 ASN HD22 H 7.09 0.02 1 415 46 46 ASN C C 177.4 0.08 1 416 46 46 ASN CA C 55.93 0.31 1 417 46 46 ASN CB C 38.7 0.31 1 418 46 46 ASN N N 114.7 0.14 1 419 46 46 ASN ND2 N 118.1 0.14 1 420 47 47 TYR H H 7.62 0.015 1 421 47 47 TYR HA H 4.25 0.015 1 422 47 47 TYR HB2 H 3.55 0.02 1 423 47 47 TYR HB3 H 2.99 0.02 1 424 47 47 TYR HD1 H 7.07 0.02 3 425 47 47 TYR HE1 H 6.65 0.02 3 426 47 47 TYR C C 179.1 0.08 1 427 47 47 TYR CA C 62.11 0.31 1 428 47 47 TYR CB C 39.37 0.31 1 429 47 47 TYR CD1 C 134.64 0.31 3 430 47 47 TYR CE1 C 117.44 0.31 3 431 47 47 TYR N N 118.7 0.14 1 432 48 48 ILE H H 8.43 0.015 1 433 48 48 ILE HA H 3.36 0.015 1 434 48 48 ILE HB H 2.18 0.02 1 435 48 48 ILE HG12 H 2.1 0.02 1 436 48 48 ILE HG13 H 1.9 0.02 1 437 48 48 ILE HG2 H 0.76 0.02 1 438 48 48 ILE HD1 H 0.76 0.02 1 439 48 48 ILE C C 176.9 0.08 1 440 48 48 ILE CA C 61.91 0.31 1 441 48 48 ILE CB C 34.07 0.31 1 442 48 48 ILE CG1 C 26.26 0.31 1 443 48 48 ILE CG2 C 17.83 0.31 1 444 48 48 ILE CD1 C 9.39 0.31 1 445 48 48 ILE N N 120.9 0.14 1 446 49 49 ALA H H 8.75 0.015 1 447 49 49 ALA HA H 3.66 0.015 1 448 49 49 ALA HB H 1.45 0.02 1 449 49 49 ALA C C 179.1 0.08 1 450 49 49 ALA CA C 55.94 0.31 1 451 49 49 ALA CB C 18.09 0.31 1 452 49 49 ALA N N 122.5 0.14 1 453 50 50 GLN H H 7.91 0.015 1 454 50 50 GLN HA H 4.4 0.015 1 455 50 50 GLN HB2 H 2.13 0.02 1 456 50 50 GLN HB3 H 1.97 0.02 1 457 50 50 GLN HG2 H 2.54 0.02 1 458 50 50 GLN HG3 H 2.37 0.02 1 459 50 50 GLN HE21 H 6.73 0.02 1 460 50 50 GLN HE22 H 7.38 0.02 1 461 50 50 GLN C C 179 0.08 1 462 50 50 GLN CA C 58.79 0.31 1 463 50 50 GLN CB C 28.43 0.31 1 464 50 50 GLN CG C 34.39 0.31 1 465 50 50 GLN N N 114.7 0.14 1 466 50 50 GLN NE2 N 111.2 0.14 1 467 51 51 THR H H 7.84 0.015 1 468 51 51 THR HA H 3.62 0.015 1 469 51 51 THR HB H 3.76 0.015 1 470 51 51 THR HG2 H 1 0.015 1 471 51 51 THR C C 176.6 0.08 1 472 51 51 THR CA C 66.91 0.31 1 473 51 51 THR CB C 67.85 0.31 1 474 51 51 THR CG2 C 20.64 0.31 1 475 51 51 THR N N 118 0.14 1 476 52 52 ARG H H 8.89 0.015 1 477 52 52 ARG HA H 4.78 0.015 1 478 52 52 ARG HB2 H 1.99 0.02 1 479 52 52 ARG HG2 H 1.56 0.02 1 480 52 52 ARG HG3 H 1.47 0.02 1 481 52 52 ARG HD2 H 2.62 0.02 1 482 52 52 ARG C C 177 0.08 1 483 52 52 ARG CA C 59.68 0.31 1 484 52 52 ARG CB C 29.9 0.31 1 485 52 52 ARG CG C 25.64 0.31 1 486 52 52 ARG CD C 41.27 0.31 1 487 52 52 ARG N N 122.6 0.14 1 488 53 53 ASP H H 8.69 0.015 1 489 53 53 ASP HA H 4.39 0.015 1 490 53 53 ASP HB2 H 2.76 0.02 1 491 53 53 ASP HB3 H 2.62 0.02 1 492 53 53 ASP C C 179.5 0.08 1 493 53 53 ASP CA C 57.81 0.31 1 494 53 53 ASP CB C 39.07 0.31 1 495 53 53 ASP N N 120.2 0.14 1 496 54 54 LYS H H 8.16 0.015 1 497 54 54 LYS HA H 4.07 0.015 1 498 54 54 LYS HB2 H 1.93 0.02 4 499 54 54 LYS HG2 H 1.67 0.02 1 500 54 54 LYS HG3 H 1.46 0.02 1 501 54 54 LYS HE2 H 2.96 0.02 4 502 54 54 LYS C C 178.1 0.08 1 503 54 54 LYS CA C 59.45 0.31 1 504 54 54 LYS CB C 32.18 0.31 1 505 54 54 LYS CG C 25.64 0.31 1 506 54 54 LYS CE C 41.58 0.31 1 507 54 54 LYS N N 122.2 0.14 1 508 55 55 PHE H H 7.79 0.015 1 509 55 55 PHE HA H 4.15 0.015 1 510 55 55 PHE HB2 H 3.14 0.02 1 511 55 55 PHE HB3 H 2.81 0.02 1 512 55 55 PHE HD1 H 7.52 0.02 3 513 55 55 PHE HE1 H 7.39 0.02 3 514 55 55 PHE HZ H 7.16 0.02 1 515 55 55 PHE C C 177 0.08 1 516 55 55 PHE CA C 61.25 0.31 1 517 55 55 PHE CB C 39.03 0.31 1 518 55 55 PHE CD1 C 131.82 0.31 3 519 55 55 PHE CE1 C 133.07 0.31 3 520 55 55 PHE CZ C 128.7 0.31 1 521 55 55 PHE N N 121.5 0.14 1 522 56 56 LEU H H 9.05 0.015 1 523 56 56 LEU HA H 3.45 0.015 1 524 56 56 LEU HB2 H 1.9 0.02 1 525 56 56 LEU HB3 H 1.28 0.02 1 526 56 56 LEU HG H 1.69 0.02 1 527 56 56 LEU HD1 H 0.76 0.02 2 528 56 56 LEU HD2 H 0.31 0.02 2 529 56 56 LEU C C 180.2 0.08 1 530 56 56 LEU CA C 57.83 0.31 1 531 56 56 LEU CB C 41.35 0.31 1 532 56 56 LEU CG C 26.58 0.31 1 533 56 56 LEU CD1 C 23.45 0.31 1 534 56 56 LEU CD2 C 24.7 0.31 1 535 56 56 LEU N N 120.2 0.14 1 536 57 57 SER H H 8 0.015 1 537 57 57 SER HA H 4.61 0.015 1 538 57 57 SER HB2 H 4.1 0.02 4 539 57 57 SER HB3 H 3.95 0.02 1 540 57 57 SER C C 175.8 0.08 1 541 57 57 SER CA C 61.73 0.31 1 542 57 57 SER CB C 62.44 0.31 1 543 57 57 SER N N 116.4 0.14 1 544 58 58 ALA H H 7.04 0.015 1 545 58 58 ALA HA H 4.29 0.015 1 546 58 58 ALA HB H 1.41 0.02 1 547 58 58 ALA C C 180.4 0.08 1 548 58 58 ALA CA C 54.05 0.31 1 549 58 58 ALA CB C 18.55 0.31 1 550 58 58 ALA N N 122.2 0.14 1 551 59 59 ALA H H 8.74 0.015 1 552 59 59 ALA HA H 3.77 0.015 1 553 59 59 ALA HB H 0.71 0.02 1 554 59 59 ALA C C 179.1 0.08 1 555 59 59 ALA CA C 54.11 0.31 1 556 59 59 ALA CB C 18.95 0.31 1 557 59 59 ALA N N 120.1 0.14 1 558 60 60 THR H H 7.97 0.015 1 559 60 60 THR HA H 4.34 0.015 1 560 60 60 THR HB H 4.03 0.02 1 561 60 60 THR HG2 H 1.24 0.015 1 562 60 60 THR C C 175.4 0.08 1 563 60 60 THR CA C 62.47 0.31 1 564 60 60 THR CB C 69.07 0.31 1 565 60 60 THR CG2 C 21.58 0.31 1 566 60 60 THR N N 106.2 0.14 1 567 61 61 SER H H 7.28 0.015 1 568 61 61 SER HA H 4.37 0.015 1 569 61 61 SER HB2 H 4.01 0.02 1 570 61 61 SER HB3 H 3.9 0.02 1 571 61 61 SER C C 174.4 0.08 1 572 61 61 SER CA C 59.68 0.31 1 573 61 61 SER CB C 63.75 0.31 1 574 61 61 SER N N 115.6 0.14 1 575 62 62 SER H H 7.17 0.015 1 576 62 62 SER HA H 4.54 0.015 1 577 62 62 SER HB2 H 4.04 0.02 1 578 62 62 SER HB3 H 3.9 0.02 1 579 62 62 SER C C 172.8 0.08 1 580 62 62 SER CA C 57.81 0.31 1 581 62 62 SER CB C 63.66 0.31 1 582 62 62 SER N N 115.6 0.14 1 583 63 63 THR H H 7.81 0.015 1 584 63 63 THR HA H 4.37 0.015 1 585 63 63 THR HB H 4.17 0.02 1 586 63 63 THR HG2 H 1.44 0.02 1 587 63 63 THR C C 172.2 0.08 1 588 63 63 THR CA C 58.76 0.31 1 589 63 63 THR CB C 70 0.31 1 590 63 63 THR CG2 C 20.3 0.31 1 591 63 63 THR N N 115.1 0.14 1 592 64 64 PRO C C 175.8 0.08 1 593 64 64 PRO CA C 63.11 0.31 1 594 64 64 PRO CB C 32.17 0.31 1 595 65 65 ARG H H 8.56 0.015 1 596 65 65 ARG HA H 4.75 0.015 1 597 65 65 ARG HB2 H 2.06 0.02 1 598 65 65 ARG HB3 H 1.84 0.02 1 599 65 65 ARG HG2 H 2.02 0.02 1 600 65 65 ARG HG3 H 1.62 0.02 1 601 65 65 ARG HD2 H 2.97 0.02 4 602 65 65 ARG C C 174.9 0.08 1 603 65 65 ARG CA C 54.37 0.31 1 604 65 65 ARG CB C 32.09 0.31 1 605 65 65 ARG CG C 26.89 0.31 1 606 65 65 ARG N N 119.5 0.14 1 607 66 66 GLU H H 8.85 0.015 1 608 66 66 GLU HA H 4.07 0.015 1 609 66 66 GLU HB2 H 2.23 0.02 1 610 66 66 GLU HB3 H 2 0.02 1 611 66 66 GLU HG2 H 2.56 0.02 1 612 66 66 GLU HG3 H 2.38 0.02 1 613 66 66 GLU C C 175.3 0.08 1 614 66 66 GLU CA C 56.81 0.31 1 615 66 66 GLU CB C 30.07 0.31 1 616 66 66 GLU CG C 34.49 0.31 1 617 66 66 GLU N N 120.5 0.14 1 618 67 67 ALA H H 7.62 0.015 1 619 67 67 ALA HA H 4.73 0.015 1 620 67 67 ALA HB H 1.39 0.02 1 621 67 67 ALA C C 174 0.08 1 622 67 67 ALA CA C 49.67 0.31 1 623 67 67 ALA CB C 19.68 0.31 1 624 67 67 ALA N N 121.2 0.14 1 625 68 68 PRO HA H 4.12 0.015 1 626 68 68 PRO HB2 H 2.06 0.02 1 627 68 68 PRO HB3 H 1.84 0.02 1 628 68 68 PRO HG2 H 1.63 0.02 1 629 68 68 PRO HG3 H 1.46 0.02 1 630 68 68 PRO HD2 H 3.14 0.02 1 631 68 68 PRO HD3 H 2.76 0.02 1 632 68 68 PRO C C 177.4 0.08 1 633 68 68 PRO CA C 62.83 0.31 1 634 68 68 PRO CB C 31.24 0.31 1 635 68 68 PRO CG C 25.33 0.31 1 636 68 68 PRO CD C 49.46 0.31 1 637 69 69 TYR H H 7.84 0.015 1 638 69 69 TYR HA H 5.105 0.015 1 639 69 69 TYR HB2 H 3.73 0.02 1 640 69 69 TYR HB3 H 3.03 0.02 1 641 69 69 TYR HD1 H 6.89 0.02 3 642 69 69 TYR HE1 H 6.67 0.02 3 643 69 69 TYR C C 175.9 0.08 1 644 69 69 TYR CA C 55.61 0.31 1 645 69 69 TYR CB C 38.11 0.31 1 646 69 69 TYR CD1 C 131.5 0.31 3 647 69 69 TYR CE1 C 118.79 0.31 3 648 69 69 TYR N N 122.5 0.14 1 649 70 70 GLU H H 9.34 0.015 1 650 70 70 GLU HA H 5.61 0.02 1 651 70 70 GLU HB2 H 2.21 0.02 1 652 70 70 GLU HB3 H 2.12 0.02 1 653 70 70 GLU HG2 H 2.49 0.02 1 654 70 70 GLU HG3 H 2.32 0.02 1 655 70 70 GLU C C 173.7 0.08 1 656 70 70 GLU CA C 55.61 0.31 1 657 70 70 GLU CB C 35.3 0.31 1 658 70 70 GLU CG C 36.58 0.31 1 659 70 70 GLU N N 119.5 0.14 1 660 71 71 LEU H H 7.99 0.015 1 661 71 71 LEU HA H 4.86 0.015 1 662 71 71 LEU HB2 H 1 0.02 1 663 71 71 LEU HB3 H -0.57 0.02 1 664 71 71 LEU HG H 1.03 0.02 1 665 71 71 LEU HD1 H 0.61 0.02 2 666 71 71 LEU HD2 H 0.47 0.02 2 667 71 71 LEU C C 174.4 0.08 1 668 71 71 LEU CA C 53.44 0.31 1 669 71 71 LEU CB C 42.44 0.31 1 670 71 71 LEU CG C 27.2 0.31 1 671 71 71 LEU CD1 C 22.51 0.31 1 672 71 71 LEU CD2 C 25.02 0.31 1 673 71 71 LEU N N 125 0.14 1 674 72 72 ASN H H 9.6 0.015 1 675 72 72 ASN HA H 5.98 0.015 1 676 72 72 ASN HB2 H 2.95 0.02 1 677 72 72 ASN HB3 H 2.81 0.02 1 678 72 72 ASN C C 174.6 0.08 1 679 72 72 ASN CA C 51.54 0.31 1 680 72 72 ASN CB C 42.25 0.31 1 681 72 72 ASN N N 127.6 0.14 1 682 73 73 ILE H H 9.16 0.015 1 683 73 73 ILE HA H 5.51 0.015 1 684 73 73 ILE HB H 1.84 0.02 1 685 73 73 ILE HG12 H 1.64 0.02 1 686 73 73 ILE HG13 H 1.28 0.02 1 687 73 73 ILE HG2 H 0.85 0.02 1 688 73 73 ILE HD1 H 0.8 0.02 1 689 73 73 ILE C C 175.7 0.08 1 690 73 73 ILE CA C 60.18 0.31 1 691 73 73 ILE CB C 40.94 0.31 1 692 73 73 ILE CG1 C 26.89 0.31 1 693 73 73 ILE CG2 C 16.89 0.31 1 694 73 73 ILE CD1 C 12.2 0.31 1 695 73 73 ILE N N 124.5 0.14 1 696 74 74 THR H H 8.66 0.015 1 697 74 74 THR HA H 4.97 0.015 1 698 74 74 THR HB H 4.4 0.02 1 699 74 74 THR HG2 H 1.25 0.015 1 700 74 74 THR C C 173.3 0.08 1 701 74 74 THR CA C 59.98 0.31 1 702 74 74 THR CB C 71.57 0.31 1 703 74 74 THR CG2 C 21.58 0.31 1 704 74 74 THR N N 120.4 0.14 1 705 75 75 SER H H 8.72 0.015 1 706 75 75 SER HA H 5.6 0.015 1 707 75 75 SER HB2 H 3.63 0.02 1 708 75 75 SER HB3 H 3.5 0.02 1 709 75 75 SER C C 172.8 0.08 1 710 75 75 SER CA C 57.5 0.31 1 711 75 75 SER CB C 67.2 0.31 1 712 75 75 SER N N 112.7 0.14 1 713 76 76 ALA H H 8.56 0.015 1 714 76 76 ALA HA H 4.7 0.015 1 715 76 76 ALA HB H 1.3 0.02 1 716 76 76 ALA C C 175.8 0.08 1 717 76 76 ALA CA C 50.9 0.31 1 718 76 76 ALA CB C 22.8 0.31 1 719 76 76 ALA N N 124.5 0.14 1 720 77 77 THR H H 8.14 0.015 1 721 77 77 THR HA H 5.28 0.015 1 722 77 77 THR HB H 4.34 0.02 1 723 77 77 THR HG2 H 1.26 0.015 1 724 77 77 THR C C 173.3 0.08 1 725 77 77 THR CA C 59.78 0.31 1 726 77 77 THR CB C 71.23 0.31 1 727 77 77 THR CG2 C 20.95 0.31 1 728 77 77 THR N N 111.5 0.14 1 729 78 78 TYR H H 8.39 0.015 1 730 78 78 TYR HA H 4.84 0.015 1 731 78 78 TYR HB2 H 2.98 0.02 1 732 78 78 TYR HB3 H 2.42 0.02 1 733 78 78 TYR HD1 H 6.84 0.02 3 734 78 78 TYR HE1 H 6.53 0.02 3 735 78 78 TYR C C 174.8 0.08 1 736 78 78 TYR CA C 56.71 0.31 1 737 78 78 TYR CB C 43.02 0.31 1 738 78 78 TYR CD1 C 133.78 0.31 3 739 78 78 TYR CE1 C 118.24 0.31 3 740 78 78 TYR N N 118.5 0.14 1 741 79 79 GLN H H 8.99 0.015 1 742 79 79 GLN HA H 5.29 0.015 1 743 79 79 GLN HB2 H 2.31 0.015 1 744 79 79 GLN HB3 H 2.25 0.015 1 745 79 79 GLN C C 174 0.08 1 746 79 79 GLN CA C 55 0.31 1 747 79 79 GLN CB C 32.18 0.31 1 748 79 79 GLN N N 121.3 0.14 1 749 80 80 SER H H 8.55 0.015 1 750 80 80 SER HA H 4.81 0.015 1 751 80 80 SER HB2 H 3.61 0.02 1 752 80 80 SER HB3 H 3.4 0.02 1 753 80 80 SER C C 173.9 0.08 1 754 80 80 SER CA C 57.18 0.31 1 755 80 80 SER CB C 66.32 0.31 1 756 80 80 SER N N 116.5 0.14 1 757 81 81 ALA H H 9.43 0.015 1 758 81 81 ALA HA H 4.76 0.015 1 759 81 81 ALA HB H 1.42 0.02 1 760 81 81 ALA C C 176 0.08 1 761 81 81 ALA CA C 51.89 0.31 1 762 81 81 ALA CB C 20.01 0.31 1 763 81 81 ALA N N 126.6 0.14 1 764 82 82 ILE H H 7.92 0.015 1 765 82 82 ILE HA H 4.4 0.015 1 766 82 82 ILE HB H 1.88 0.02 1 767 82 82 ILE HG12 H 1.43 0.02 1 768 82 82 ILE HG13 H 1.29 0.02 1 769 82 82 ILE HG2 H 0.95 0.02 1 770 82 82 ILE HD1 H 0.85 0.02 1 771 82 82 ILE C C 173.6 0.08 1 772 82 82 ILE CA C 58.11 0.31 1 773 82 82 ILE CB C 37.91 0.31 1 774 82 82 ILE CG1 C 26.26 0.31 1 775 82 82 ILE CG2 C 16.58 0.31 1 776 82 82 ILE CD1 C 11.26 0.31 1 777 82 82 ILE N N 123.6 0.14 1 778 84 84 PRO HA H 4.31 0.015 9 779 84 84 PRO HB2 H 2.34 0.02 9 780 84 84 PRO HB3 H 1.99 0.02 9 781 84 84 PRO C C 176 0.08 1 782 84 84 PRO CA C 64.06 0.31 1 783 84 84 PRO CB C 34.05 0.31 1 784 85 85 ARG H H 8.33 0.015 1 785 85 85 ARG HA H 4.53 0.015 1 786 85 85 ARG HB2 H 1.81 0.02 1 787 85 85 ARG HB3 H 1.77 0.02 1 788 85 85 ARG HG2 H 1.57 0.02 1 789 85 85 ARG HG3 H 1.26 0.02 1 790 85 85 ARG HD2 H 3.03 0.02 1 791 85 85 ARG HD3 H 2.79 0.02 1 792 85 85 ARG C C 175.2 0.08 1 793 85 85 ARG CA C 55.3 0.31 1 794 85 85 ARG CB C 31.25 0.31 1 795 85 85 ARG CG C 26.27 0.31 1 796 85 85 ARG CD C 41.9 0.31 1 797 85 85 ARG N N 123.5 0.14 1 798 86 86 GLY H H 8.41 0.015 1 799 86 86 GLY HA2 H 4.37 0.015 1 800 86 86 GLY HA3 H 3.93 0.015 1 801 86 86 GLY C C 175.2 0.08 1 802 86 86 GLY CA C 45.32 0.31 1 803 86 86 GLY N N 110.9 0.14 1 804 87 87 THR H H 8.41 0.015 1 805 87 87 THR HA H 5.73 0.015 1 806 87 87 THR HB H 4.3 0.02 1 807 87 87 THR HG2 H 1.01 0.02 1 808 87 87 THR C C 177.7 0.08 1 809 87 87 THR CA C 60.32 0.31 1 810 87 87 THR CB C 72.49 0.31 1 811 87 87 THR CG2 C 21.26 0.31 1 812 87 87 THR N N 111.6 0.14 1 813 88 88 GLN H H 9.28 0.015 1 814 88 88 GLN HA H 5.37 0.015 1 815 88 88 GLN HB2 H 2.43 0.02 1 816 88 88 GLN HB3 H 2.35 0.02 1 817 88 88 GLN HG2 H 2.52 0.02 4 818 88 88 GLN HE21 H 6.7 0.02 1 819 88 88 GLN HE22 H 6.95 0.02 1 820 88 88 GLN C C 173.7 0.08 1 821 88 88 GLN CA C 55.32 0.31 1 822 88 88 GLN CB C 34.06 0.31 1 823 88 88 GLN CG C 34.39 0.31 1 824 88 88 GLN N N 117.8 0.14 1 825 88 88 GLN NE2 N 110.7 0.14 1 826 89 89 ALA H H 9.14 0.015 1 827 89 89 ALA HA H 5.94 0.015 1 828 89 89 ALA HB H 1.6 0.02 1 829 89 89 ALA C C 177.3 0.08 1 830 89 89 ALA CA C 50.94 0.31 1 831 89 89 ALA CB C 23.12 0.31 1 832 89 89 ALA N N 122.6 0.14 1 833 90 90 VAL H H 9 0.015 1 834 90 90 VAL HA H 4.96 0.015 1 835 90 90 VAL HB H 1.43 0.02 1 836 90 90 VAL HG1 H 0.55 0.02 1 837 90 90 VAL HG2 H 0.25 0.02 1 838 90 90 VAL C C 172.4 0.08 1 839 90 90 VAL CA C 59.7 0.31 1 840 90 90 VAL CB C 34.97 0.31 1 841 90 90 VAL CG1 C 22.5 0.31 1 842 90 90 VAL CG2 C 20.01 0.31 1 843 90 90 VAL N N 120.6 0.14 1 844 91 91 VAL H H 9.1 0.015 1 845 91 91 VAL HA H 4.4 0.015 1 846 91 91 VAL HB H 1.66 0.02 1 847 91 91 VAL HG1 H 0.45 0.02 2 848 91 91 VAL HG2 H -0.17 0.02 2 849 91 91 VAL C C 175.4 0.08 1 850 91 91 VAL CA C 60.92 0.31 1 851 91 91 VAL CB C 33.75 0.31 1 852 91 91 VAL CG1 C 21.26 0.31 1 853 91 91 VAL CG2 C 19.39 0.31 1 854 91 91 VAL N N 126.4 0.14 1 855 92 92 LEU H H 9.52 0.015 1 856 92 92 LEU HA H 5.07 0.015 1 857 92 92 LEU HB2 H 1.92 0.02 1 858 92 92 LEU HB3 H 1.22 0.02 1 859 92 92 LEU HG H 1.68 0.02 1 860 92 92 LEU HD1 H 0.86 0.02 4 861 92 92 LEU HD2 H 0.66 0.02 4 862 92 92 LEU C C 174.6 0.08 1 863 92 92 LEU CA C 52.8 0.31 1 864 92 92 LEU CB C 42.81 0.31 1 865 92 92 LEU CG C 27.31 0.31 1 866 92 92 LEU CD1 C 24.08 0.31 4 867 92 92 LEU N N 129.6 0.14 1 868 93 93 LYS H H 8.86 0.015 1 869 93 93 LYS HA H 4.55 0.015 1 870 93 93 LYS HB2 H 1.85 0.02 1 871 93 93 LYS HB3 H 1.77 0.02 1 872 93 93 LYS HG2 H 1.47 0.02 4 873 93 93 LYS HD2 H 1.62 0.02 4 874 93 93 LYS HE2 H 2.94 0.02 4 875 93 93 LYS C C 175.3 0.08 1 876 93 93 LYS CA C 55.43 0.31 1 877 93 93 LYS CB C 33.18 0.31 1 878 93 93 LYS CG C 25.95 0.31 1 879 93 93 LYS CD C 28.76 0.31 1 880 93 93 LYS CE C 41.58 0.31 1 881 93 93 LYS N N 124.9 0.14 1 882 94 94 VAL H H 9.6 0.015 1 883 94 94 VAL HA H 4.34 0.015 1 884 94 94 VAL HB H 2.27 0.02 1 885 94 94 VAL HG1 H 0.96 0.02 1 886 94 94 VAL HG2 H 0.67 0.02 1 887 94 94 VAL C C 174.5 0.08 1 888 94 94 VAL CA C 62.07 0.31 1 889 94 94 VAL CB C 31.96 0.31 1 890 94 94 VAL CG1 C 19.39 0.31 4 891 94 94 VAL CG2 C 20.33 0.31 4 892 94 94 VAL N N 123 0.14 1 893 95 95 TYR H H 9.42 0.015 1 894 95 95 TYR HA H 5.58 0.015 1 895 95 95 TYR HB2 H 3.12 0.02 1 896 95 95 TYR HB3 H 2.91 0.02 1 897 95 95 TYR HD1 H 7.07 0.02 3 898 95 95 TYR HE1 H 6.65 0.02 3 899 95 95 TYR C C 174 0.08 1 900 95 95 TYR CA C 55.92 0.31 1 901 95 95 TYR CB C 40.32 0.31 1 902 95 95 TYR CD1 C 134.26 0.31 3 903 95 95 TYR CE1 C 118.45 0.31 3 904 95 95 TYR N N 131.5 0.14 1 905 96 96 GLN H H 8.55 0.015 1 906 96 96 GLN HA H 5.05 0.015 1 907 96 96 GLN HB2 H 1.89 0.02 1 908 96 96 GLN HB3 H 1.78 0.02 1 909 96 96 GLN HG2 H 2.1 0.02 4 910 96 96 GLN HE21 H 6.6 0.02 1 911 96 96 GLN HE22 H 7.1 0.02 1 912 96 96 GLN C C 173.5 0.08 1 913 96 96 GLN CA C 54.06 0.31 1 914 96 96 GLN CB C 32.8 0.31 1 915 96 96 GLN CG C 34.39 0.31 1 916 96 96 GLN N N 125.2 0.14 1 917 96 96 GLN NE2 N 108.7 0.14 1 918 97 97 ASN H H 8.93 0.015 1 919 97 97 ASN HA H 4.77 0.02 1 920 97 97 ASN HB2 H 3.13 0.02 1 921 97 97 ASN HB3 H 2.6 0.02 1 922 97 97 ASN C C 174 0.08 1 923 97 97 ASN CA C 51.56 0.31 1 924 97 97 ASN CB C 39.38 0.31 1 925 97 97 ASN N N 122.2 0.14 1 926 98 98 ALA H H 8.49 0.015 1 927 98 98 ALA HA H 3.61 0.015 1 928 98 98 ALA HB H 0.98 0.02 1 929 98 98 ALA C C 175.9 0.08 1 930 98 98 ALA CA C 49.96 0.31 1 931 98 98 ALA CB C 18.69 0.31 1 932 98 98 ALA N N 126.7 0.14 1 933 99 99 GLY H H 7.58 0.015 1 934 99 99 GLY HA2 H 3.99 0.015 1 935 99 99 GLY HA3 H 3.65 0.015 1 936 99 99 GLY C C 174.9 0.08 1 937 99 99 GLY CA C 45.19 0.31 1 938 99 99 GLY N N 108.1 0.14 1 939 100 100 GLY H H 8.11 0.015 1 940 100 100 GLY HA2 H 4.08 0.015 1 941 100 100 GLY HA3 H 3.95 0.015 1 942 100 100 GLY C C 174.7 0.08 1 943 100 100 GLY CA C 44.79 0.31 1 944 100 100 GLY N N 108.1 0.14 1 945 101 101 THR H H 8.36 0.015 1 946 101 101 THR HA H 4.31 0.015 1 947 101 101 THR HB H 4 0.02 1 948 101 101 THR HG2 H 1.17 0.02 1 949 101 101 THR C C 174.6 0.08 1 950 101 101 THR CA C 63.13 0.31 1 951 101 101 THR CB C 69.07 0.31 1 952 101 101 THR CG2 C 21.58 0.31 1 953 101 101 THR N N 112.4 0.14 1 954 102 102 HIS H H 7.6 0.015 1 955 102 102 HIS HA H 5.01 0.015 1 956 102 102 HIS HB2 H 3.39 0.02 1 957 102 102 HIS HB3 H 3.14 0.02 1 958 102 102 HIS HD2 H 7.22 0.02 2 959 102 102 HIS HE1 H 8.4 0.02 2 960 102 102 HIS C C 172.3 0.08 1 961 102 102 HIS CA C 53.74 0.31 1 962 102 102 HIS CB C 29.28 0.31 1 963 102 102 HIS CD2 C 121.82 0.31 2 964 102 102 HIS CE1 C 137.76 0.31 2 965 102 102 HIS N N 116.3 0.14 1 966 103 103 PRO HA H 4.29 0.015 1 967 103 103 PRO HB2 H 2.34 0.02 1 968 103 103 PRO HB3 H 1.8 0.02 1 969 103 103 PRO C C 176.9 0.08 1 970 103 103 PRO CA C 62.45 0.31 1 971 103 103 PRO CB C 32.81 0.31 1 972 104 104 THR H H 8.64 0.015 1 973 104 104 THR HA H 4.83 0.015 1 974 104 104 THR HB H 4.09 0.02 1 975 104 104 THR HG2 H 1.17 0.02 1 976 104 104 THR C C 172.7 0.08 1 977 104 104 THR CA C 60.32 0.31 1 978 104 104 THR CB C 71.56 0.31 1 979 104 104 THR CG2 C 21.58 0.31 1 980 104 104 THR N N 114 0.14 1 981 105 105 THR H H 8.2 0.015 1 982 105 105 THR HA H 5.46 0.015 1 983 105 105 THR HB H 3.81 0.02 1 984 105 105 THR HG2 H 0.94 0.02 1 985 105 105 THR C C 173.2 0.08 1 986 105 105 THR CA C 61.88 0.31 1 987 105 105 THR CB C 70.01 0.31 1 988 105 105 THR CG2 C 21.58 0.31 1 989 105 105 THR N N 119.4 0.14 1 990 106 106 THR H H 8.6 0.015 1 991 106 106 THR HA H 4.65 0.015 1 992 106 106 THR HB H 3.97 0.02 1 993 106 106 THR HG2 H 1.12 0.02 1 994 106 106 THR C C 172.7 0.08 1 995 106 106 THR CA C 59.07 0.31 1 996 106 106 THR CB C 72.94 0.31 1 997 106 106 THR CG2 C 20.6 0.31 1 998 106 106 THR N N 115.8 0.14 1 999 107 107 TYR H H 10.13 0.015 1 1000 107 107 TYR HA H 5.71 0.015 1 1001 107 107 TYR HB2 H 2.52 0.02 1 1002 107 107 TYR HB3 H 2.21 0.02 1 1003 107 107 TYR HD1 H 6.94 0.02 3 1004 107 107 TYR HE1 H 6.62 0.02 3 1005 107 107 TYR C C 176.9 0.08 1 1006 107 107 TYR CA C 56.56 0.31 1 1007 107 107 TYR CB C 42.2 0.31 1 1008 107 107 TYR CD1 C 134.33 0.31 3 1009 107 107 TYR CE1 C 118.43 0.31 3 1010 107 107 TYR N N 120.1 0.14 1 1011 108 108 LYS H H 8.59 0.015 1 1012 108 108 LYS HA H 4.26 0.015 1 1013 108 108 LYS HB2 H 1.41 0.02 1 1014 108 108 LYS HB3 H 1.32 0.02 1 1015 108 108 LYS HG2 H 1.5 0.02 4 1016 108 108 LYS HD2 H 2.29 0.02 1 1017 108 108 LYS HD3 H 2.19 0.02 1 1018 108 108 LYS HE2 H 2.85 0.02 4 1019 108 108 LYS C C 173 0.08 1 1020 108 108 LYS CA C 54.08 0.31 1 1021 108 108 LYS CB C 35.24 0.31 1 1022 108 108 LYS CG C 26.89 0.31 1 1023 108 108 LYS CD C 29.08 0.31 1 1024 108 108 LYS CE C 41.58 0.31 1 1025 108 108 LYS N N 121.4 0.14 1 1026 109 109 ALA H H 8.11 0.015 1 1027 109 109 ALA HA H 5.17 0.015 1 1028 109 109 ALA HB H 1.07 0.02 1 1029 109 109 ALA C C 175 0.08 1 1030 109 109 ALA CA C 49.73 0.31 1 1031 109 109 ALA CB C 24.67 0.31 1 1032 109 109 ALA N N 129.7 0.14 1 1033 110 110 PHE H H 8.58 0.015 1 1034 110 110 PHE HA H 4.63 0.015 1 1035 110 110 PHE HB2 H 2.43 0.02 1 1036 110 110 PHE HD1 H 5.94 0.02 3 1037 110 110 PHE HE1 H 6.58 0.02 3 1038 110 110 PHE HZ H 6.94 0.015 1 1039 110 110 PHE C C 174.3 0.08 1 1040 110 110 PHE CA C 57.24 0.31 1 1041 110 110 PHE CB C 41.33 0.31 1 1042 110 110 PHE CD1 C 131.82 0.31 3 1043 110 110 PHE CE1 C 131.82 0.31 3 1044 110 110 PHE CZ C 134.32 0.31 1 1045 110 110 PHE N N 119.2 0.14 1 1046 111 111 ASP H H 8.86 0.015 1 1047 111 111 ASP HA H 5.82 0.015 1 1048 111 111 ASP HB2 H 3.16 0.02 1 1049 111 111 ASP HB3 H 2.4 0.02 1 1050 111 111 ASP C C 175.1 0.08 1 1051 111 111 ASP CA C 52.51 0.31 1 1052 111 111 ASP CB C 43.84 0.31 1 1053 111 111 ASP N N 117.8 0.14 1 1054 112 112 TRP H H 9.87 0.015 1 1055 112 112 TRP HA H 5.03 0.015 1 1056 112 112 TRP HB2 H 3.3 0.02 1 1057 112 112 TRP HB3 H 3.08 0.02 1 1058 112 112 TRP HD1 H 6.74 0.02 1 1059 112 112 TRP HE1 H 7.29 0.02 1 1060 112 112 TRP HE3 H 7.12 0.02 1 1061 112 112 TRP HZ2 H 6.88 0.02 1 1062 112 112 TRP HZ3 H 6.71 0.02 1 1063 112 112 TRP C C 173.4 0.08 1 1064 112 112 TRP CA C 56.87 0.31 1 1065 112 112 TRP CB C 33.12 0.31 1 1066 112 112 TRP CD1 C 126.82 0.31 1 1067 112 112 TRP CE3 C 120.88 0.31 1 1068 112 112 TRP CZ2 C 114.01 0.31 1 1069 112 112 TRP CZ3 C 120.88 0.31 1 1070 112 112 TRP CH2 C 118.7 0.31 1 1071 112 112 TRP N N 124.9 0.14 1 1072 113 113 ASP H H 8.45 0.015 1 1073 113 113 ASP HA H 4.61 0.015 1 1074 113 113 ASP HB2 H 2.73 0.02 1 1075 113 113 ASP HB3 H 2.24 0.02 1 1076 113 113 ASP C C 176.3 0.08 1 1077 113 113 ASP CA C 53.44 0.31 1 1078 113 113 ASP CB C 42.52 0.31 1 1079 113 113 ASP N N 127.6 0.14 1 1080 114 114 GLN H H 8.57 0.015 1 1081 114 114 GLN HA H 4.18 0.015 1 1082 114 114 GLN HB2 H 2.1 0.02 1 1083 114 114 GLN HB3 H 1.98 0.02 1 1084 114 114 GLN HG2 H 2.43 0.02 4 1085 114 114 GLN HE21 H 6.83 0.02 1 1086 114 114 GLN HE22 H 7.56 0.02 1 1087 114 114 GLN C C 177.2 0.08 1 1088 114 114 GLN CA C 57.84 0.31 1 1089 114 114 GLN CB C 29.66 0.31 1 1090 114 114 GLN CG C 34.08 0.31 1 1091 114 114 GLN N N 122.8 0.14 1 1092 114 114 GLN NE2 N 110.9 0.14 1 1093 115 115 ALA H H 8.37 0.015 1 1094 115 115 ALA HA H 4.27 0.015 1 1095 115 115 ALA HB H 1.28 0.02 1 1096 115 115 ALA C C 179.5 0.08 1 1097 115 115 ALA CA C 54.04 0.31 1 1098 115 115 ALA CB C 18.72 0.31 1 1099 115 115 ALA N N 121.5 0.14 1 1100 116 116 TYR H H 8.25 0.015 1 1101 116 116 TYR HA H 4.45 0.015 1 1102 116 116 TYR HB2 H 3.02 0.02 1 1103 116 116 TYR HB3 H 2.27 0.02 1 1104 116 116 TYR HD1 H 7.1 0.02 3 1105 116 116 TYR HE1 H 6.75 0.02 3 1106 116 116 TYR C C 175.1 0.08 1 1107 116 116 TYR CA C 56.49 0.31 1 1108 116 116 TYR CB C 38.14 0.31 1 1109 116 116 TYR CD1 C 132.8 0.31 3 1110 116 116 TYR CE1 C 118.69 0.31 3 1111 116 116 TYR N N 115.4 0.14 1 1112 117 117 ARG H H 7.72 0.015 1 1113 117 117 ARG HA H 3.36 0.015 1 1114 117 117 ARG HB2 H 2.12 0.02 1 1115 117 117 ARG HB3 H 1.9 0.02 1 1116 117 117 ARG HG2 H 1.7 0.02 1 1117 117 117 ARG HG3 H 1.55 0.02 1 1118 117 117 ARG HD2 H 3.34 0.02 1 1119 117 117 ARG HD3 H 3.09 0.02 1 1120 117 117 ARG C C 173.7 0.08 1 1121 117 117 ARG CA C 56.56 0.31 1 1122 117 117 ARG CB C 26.24 0.31 1 1123 117 117 ARG CG C 27.52 0.31 1 1124 117 117 ARG CD C 43.45 0.31 1 1125 117 117 ARG N N 117.8 0.14 1 1126 118 118 LYS H H 6.24 0.015 1 1127 118 118 LYS HA H 4.26 0.015 1 1128 118 118 LYS HB2 H 1.95 0.02 1 1129 118 118 LYS HB3 H 1.67 0.02 1 1130 118 118 LYS HG2 H 1.31 0.02 4 1131 118 118 LYS HD2 H 2.24 0.02 1 1132 118 118 LYS HD3 H 2.08 0.02 1 1133 118 118 LYS HE2 H 2.84 0.02 1 1134 118 118 LYS C C 171.5 0.08 1 1135 118 118 LYS CA C 52.82 0.31 1 1136 118 118 LYS CB C 33.46 0.31 1 1137 118 118 LYS CG C 26.68 0.31 1 1138 118 118 LYS CD C 29.18 0.31 1 1139 118 118 LYS CE C 41.58 0.31 1 1140 118 118 LYS N N 114.3 0.14 1 1141 119 119 PRO HA H 5.17 0.015 1 1142 119 119 PRO HB2 H 2.84 0.02 1 1143 119 119 PRO HB3 H 1.95 0.02 1 1144 119 119 PRO HG2 H 2.29 0.02 1 1145 119 119 PRO HG3 H 2.39 0.02 1 1146 119 119 PRO HD2 H 3.96 0.02 1 1147 119 119 PRO HD3 H 3.65 0.02 1 1148 119 119 PRO C C 176.9 0.08 1 1149 119 119 PRO CA C 62.37 0.31 1 1150 119 119 PRO CB C 32.8 0.31 1 1151 119 119 PRO CG C 27.84 0.31 1 1152 119 119 PRO CD C 51.06 0.31 1 1153 120 120 ILE H H 8.25 0.015 1 1154 120 120 ILE HA H 4.13 0.015 1 1155 120 120 ILE HB H 1.46 0.02 1 1156 120 120 ILE HG12 H 1.49 0.02 1 1157 120 120 ILE HG13 H 1.19 0.02 1 1158 120 120 ILE HG2 H 0.95 0.02 1 1159 120 120 ILE HD1 H 0.87 0.02 1 1160 120 120 ILE C C 175.2 0.08 1 1161 120 120 ILE CA C 61.13 0.31 1 1162 120 120 ILE CB C 40.01 0.31 1 1163 120 120 ILE CG1 C 26.89 0.31 1 1164 120 120 ILE CG2 C 17.2 0.31 1 1165 120 120 ILE CD1 C 13.14 0.31 1 1166 120 120 ILE N N 123.1 0.14 1 1167 121 121 THR H H 8.03 0.015 1 1168 121 121 THR HA H 5 0.015 1 1169 121 121 THR HB H 4.01 0.02 1 1170 121 121 THR HG2 H 1.31 0.02 1 1171 121 121 THR C C 175.5 0.08 1 1172 121 121 THR CA C 59.38 0.31 1 1173 121 121 THR CB C 71.62 0.31 1 1174 121 121 THR CG2 C 21.89 0.31 1 1175 121 121 THR N N 117.4 0.14 1 1176 122 122 TYR H H 9.85 0.015 1 1177 122 122 TYR HA H 5.03 0.015 1 1178 122 122 TYR HB2 H 3.78 0.02 1 1179 122 122 TYR HB3 H 2.41 0.02 1 1180 122 122 TYR HD1 H 6.88 0.02 3 1181 122 122 TYR HE1 H 6.52 0.02 3 1182 122 122 TYR C C 176.2 0.08 1 1183 122 122 TYR CA C 63.44 0.31 1 1184 122 122 TYR CB C 39.37 0.31 1 1185 122 122 TYR CD1 C 134.01 0.31 3 1186 122 122 TYR CE1 C 118.07 0.31 3 1187 122 122 TYR N N 123.6 0.14 1 1188 123 123 ASP H H 8.21 0.015 1 1189 123 123 ASP HA H 4.61 0.015 1 1190 123 123 ASP HB2 H 2.87 0.02 1 1191 123 123 ASP HB3 H 2.66 0.02 1 1192 123 123 ASP C C 177.6 0.08 1 1193 123 123 ASP CA C 56.52 0.31 1 1194 123 123 ASP CB C 41.14 0.31 1 1195 123 123 ASP N N 111 0.14 1 1196 124 124 THR H H 7.7 0.015 1 1197 124 124 THR HA H 4.62 0.015 1 1198 124 124 THR HB H 4.55 0.02 1 1199 124 124 THR HG2 H 1.15 0.02 1 1200 124 124 THR C C 175.4 0.08 1 1201 124 124 THR CA C 60.64 0.31 1 1202 124 124 THR CB C 69.05 0.31 1 1203 124 124 THR CG2 C 22.2 0.31 1 1204 124 124 THR N N 108.1 0.14 1 1205 125 125 LEU H H 7.56 0.015 1 1206 125 125 LEU HA H 3.56 0.015 1 1207 125 125 LEU HB2 H 0.63 0.02 1 1208 125 125 LEU HB3 H 0.38 0.02 1 1209 125 125 LEU HG H -0.14 0.02 1 1210 125 125 LEU HD1 H -0.79 0.02 2 1211 125 125 LEU HD2 H -0.04 0.02 2 1212 125 125 LEU C C 176.5 0.08 1 1213 125 125 LEU CA C 56.71 0.31 1 1214 125 125 LEU CB C 42.52 0.31 1 1215 125 125 LEU CG C 25.3 0.31 1 1216 125 125 LEU CD1 C 22.83 0.31 1 1217 125 125 LEU CD2 C 22.83 0.31 1 1218 125 125 LEU N N 125.2 0.14 1 1219 126 126 TRP H H 6.45 0.015 1 1220 126 126 TRP HA H 5.17 0.015 1 1221 126 126 TRP HB2 H 3.38 0.02 1 1222 126 126 TRP HB3 H 2.83 0.02 1 1223 126 126 TRP HD1 H 6.58 0.02 1 1224 126 126 TRP HE3 H 7.4 0.02 1 1225 126 126 TRP HZ2 H 7.04 0.02 1 1226 126 126 TRP HZ3 H 6.85 0.02 1 1227 126 126 TRP HH2 H 6.53 0.02 1 1228 126 126 TRP C C 177 0.08 1 1229 126 126 TRP CA C 53.07 0.31 1 1230 126 126 TRP CB C 31.57 0.31 1 1231 126 126 TRP CD2 C 130.26 0.31 1 1232 126 126 TRP CE3 C 121.82 0.31 1 1233 126 126 TRP CZ2 C 113.38 0.31 1 1234 126 126 TRP CZ3 C 121.2 0.31 1 1235 126 126 TRP CH2 C 118.38 0.31 1 1236 126 126 TRP N N 115.3 0.14 1 1237 127 127 GLN H H 8.72 0.015 1 1238 127 127 GLN HA H 4.08 0.015 1 1239 127 127 GLN HB2 H 2.21 0.02 1 1240 127 127 GLN HB3 H 1.79 0.02 1 1241 127 127 GLN HG2 H 2.37 0.02 1 1242 127 127 GLN HG3 H 2.21 0.02 1 1243 127 127 GLN HE21 H 6.6 0.02 1 1244 127 127 GLN HE22 H 7.25 0.02 1 1245 127 127 GLN C C 176.4 0.08 1 1246 127 127 GLN CA C 56.27 0.31 1 1247 127 127 GLN CB C 29.39 0.31 1 1248 127 127 GLN CG C 33.76 0.31 1 1249 127 127 GLN N N 120.9 0.14 1 1250 127 127 GLN NE2 N 111.2 0.14 1 1251 128 128 ALA H H 8.6 0.015 1 1252 128 128 ALA HA H 4.21 0.015 1 1253 128 128 ALA HB H 1.4 0.02 1 1254 128 128 ALA C C 177.8 0.08 1 1255 128 128 ALA CA C 53.45 0.31 1 1256 128 128 ALA CB C 18.76 0.31 1 1257 128 128 ALA N N 125.7 0.14 1 1258 129 129 ASP H H 8.78 0.015 1 1259 129 129 ASP HA H 4.39 0.015 1 1260 129 129 ASP HB2 H 2.82 0.02 4 1261 129 129 ASP C C 175.6 0.08 1 1262 129 129 ASP CA C 55.3 0.31 1 1263 129 129 ASP CB C 39.35 0.31 1 1264 129 129 ASP N N 115.4 0.14 1 1265 130 130 THR H H 7.39 0.015 1 1266 130 130 THR HA H 4.34 0.015 1 1267 130 130 THR HB H 3.9 0.02 1 1268 130 130 THR HG2 H 1.18 0.015 1 1269 130 130 THR C C 173.6 0.08 1 1270 130 130 THR CA C 60.86 0.31 1 1271 130 130 THR CB C 72.11 0.31 1 1272 130 130 THR CG2 C 22.2 0.31 1 1273 130 130 THR N N 108.5 0.14 1 1274 131 131 ASP H H 8.3 0.015 1 1275 131 131 ASP HA H 4.98 0.02 1 1276 131 131 ASP HB2 H 2.33 0.02 1 1277 131 131 ASP HB3 H 2.77 0.02 1 1278 131 131 ASP C C 176.4 0.08 1 1279 131 131 ASP CA C 50.33 0.31 1 1280 131 131 ASP CB C 41 0.31 1 1281 131 131 ASP N N 119.8 0.14 1 1282 132 132 PRO HA H 3.54 0.015 1 1283 132 132 PRO HB2 H -0.45 0.02 1 1284 132 132 PRO HB3 H 1.55 0.02 1 1285 132 132 PRO HG2 H 0.27 0.02 4 1286 132 132 PRO HG3 H 1.21 0.02 4 1287 132 132 PRO HD2 H 2.05 0.02 1 1288 132 132 PRO HD3 H 3.03 0.02 1 1289 132 132 PRO C C 176.7 0.08 1 1290 132 132 PRO CA C 63.46 0.31 1 1291 132 132 PRO CB C 31.89 0.31 1 1292 132 132 PRO CG C 27.2 0.31 1 1293 132 132 PRO CD C 51.57 0.31 1 1294 133 133 LEU H H 8.25 0.015 1 1295 133 133 LEU HA H 3.96 0.015 1 1296 133 133 LEU HB2 H 1.22 0.015 1 1297 133 133 LEU HG H 1.22 0.015 1 1298 133 133 LEU HD1 H 0.12 0.015 1 1299 133 133 LEU HD2 H 0 0.015 1 1300 133 133 LEU C C 175.5 0.08 1 1301 133 133 LEU CA C 56.9 0.31 1 1302 133 133 LEU CB C 43.77 0.31 1 1303 133 133 LEU CG C 26.58 0.31 1 1304 133 133 LEU CD1 C 24.39 0.31 1 1305 133 133 LEU CD2 C 23.46 0.31 1 1306 133 133 LEU N N 123.7 0.14 1 1307 134 134 PRO HA H 4.19 0.015 9 1308 134 134 PRO HB2 H 2.31 0.02 9 1309 134 134 PRO HB3 H 1.78 0.02 9 1310 134 134 PRO HG2 H 1.93 0.02 9 1311 134 134 PRO HD2 H 3.51 0.02 9 1312 134 134 PRO C C 177.1 0.08 1 1313 134 134 PRO CA C 65.64 0.31 1 1314 134 134 PRO CB C 31.49 0.31 1 1315 134 134 PRO CG C 27.52 0.31 9 1316 134 134 PRO CD C 50.12 0.31 9 1317 135 135 VAL H H 7.07 0.015 1 1318 135 135 VAL HA H 3.9 0.015 1 1319 135 135 VAL HB H 2.07 0.02 1 1320 135 135 VAL HG1 H 0.86 0.02 2 1321 135 135 VAL HG2 H 0.93 0.02 2 1322 135 135 VAL C C 177.4 0.08 1 1323 135 135 VAL CA C 63.73 0.31 1 1324 135 135 VAL CB C 32.82 0.31 1 1325 135 135 VAL CG1 C 21.26 0.31 1 1326 135 135 VAL CG2 C 21.26 0.31 1 1327 135 135 VAL N N 114.3 0.14 1 1328 136 136 VAL H H 8.03 0.015 1 1329 136 136 VAL HA H 3.48 0.015 1 1330 136 136 VAL HB H 1.76 0.02 1 1331 136 136 VAL HG1 H 0.91 0.02 4 1332 136 136 VAL C C 177.1 0.08 1 1333 136 136 VAL CA C 66.25 0.31 1 1334 136 136 VAL CB C 33.79 0.31 1 1335 136 136 VAL CG1 C 22.5 0.31 1 1336 136 136 VAL N N 119.1 0.14 1 1337 137 137 PHE H H 9.75 0.015 1 1338 137 137 PHE HA H 4.728 0.015 1 1339 137 137 PHE HB2 H 3.36 0.02 1 1340 137 137 PHE HB3 H 2.96 0.02 1 1341 137 137 PHE HD1 H 7.17 0.02 3 1342 137 137 PHE HE1 H 6.43 0.02 3 1343 137 137 PHE HZ H 7.07 0.02 1 1344 137 137 PHE C C 173.9 0.08 1 1345 137 137 PHE CA C 60.97 0.31 1 1346 137 137 PHE CB C 35.93 0.31 1 1347 137 137 PHE CD1 C 133.07 0.31 3 1348 137 137 PHE CE1 C 119.63 0.31 3 1349 137 137 PHE CZ C 131.2 0.31 1 1350 137 137 PHE N N 119.8 0.14 1 1351 138 138 PRO HA H 3.94 0.015 1 1352 138 138 PRO HB2 H 2.19 0.02 1 1353 138 138 PRO HB3 H 1.74 0.02 1 1354 138 138 PRO HG2 H 1.82 0.02 1 1355 138 138 PRO HD2 H 3.54 0.02 1 1356 138 138 PRO HD3 H 3.43 0.02 1 1357 138 138 PRO C C 178.5 0.08 1 1358 138 138 PRO CA C 66 0.31 1 1359 138 138 PRO CB C 30.6 0.31 1 1360 138 138 PRO CG C 27.83 0.31 1 1361 138 138 PRO CD C 49.49 0.31 1 1362 139 139 ILE H H 6.83 0.015 1 1363 139 139 ILE HA H 3.8 0.015 1 1364 139 139 ILE HB H 2.25 0.02 1 1365 139 139 ILE HG12 H 1.9 0.02 4 1366 139 139 ILE HG2 H 1.07 0.02 1 1367 139 139 ILE HD1 H 0.92 0.02 1 1368 139 139 ILE C C 178.5 0.08 1 1369 139 139 ILE CA C 64.82 0.31 1 1370 139 139 ILE CB C 38.3 0.31 1 1371 139 139 ILE CG1 C 27.83 0.31 1 1372 139 139 ILE CG2 C 16.89 0.31 1 1373 139 139 ILE CD1 C 14.39 0.31 1 1374 139 139 ILE N N 118.4 0.14 1 1375 140 140 VAL H H 8.34 0.015 1 1376 140 140 VAL HA H 4.27 0.015 1 1377 140 140 VAL HG1 H 0.77 0.02 1 1378 140 140 VAL HG2 H 0.61 0.02 1 1379 140 140 VAL C C 177.3 0.08 1 1380 140 140 VAL CA C 66.7 0.31 1 1381 140 140 VAL CB C 31.85 0.31 1 1382 140 140 VAL CG1 C 25.11 0.31 1 1383 140 140 VAL CG2 C 22.93 0.31 1 1384 140 140 VAL N N 121.8 0.14 1 1385 141 141 GLN H H 8.89 0.015 1 1386 141 141 GLN HA H 3.61 0.015 1 1387 141 141 GLN HB2 H 1.76 0.02 1 1388 141 141 GLN HB3 H 1.51 0.02 1 1389 141 141 GLN HG2 H 2 0.02 1 1390 141 141 GLN HG3 H 1.91 0.02 1 1391 141 141 GLN HE21 H 6.99 0.02 9 1392 141 141 GLN C C 179 0.08 1 1393 141 141 GLN CA C 59.77 0.31 1 1394 141 141 GLN CB C 29.02 0.31 1 1395 141 141 GLN CG C 33.76 0.31 1 1396 141 141 GLN N N 118.6 0.14 1 1397 141 141 GLN NE2 N 109.6 0.14 1 1398 142 142 GLY H H 7.88 0.015 1 1399 142 142 GLY HA2 H 4.02 0.015 1 1400 142 142 GLY HA3 H 3.86 0.015 1 1401 142 142 GLY C C 176.9 0.08 1 1402 142 142 GLY CA C 47.18 0.31 1 1403 142 142 GLY N N 106.5 0.14 1 1404 143 143 GLU H H 8.36 0.015 1 1405 143 143 GLU HA H 4.26 0.015 1 1406 143 143 GLU HB2 H 2.21 0.02 1 1407 143 143 GLU HB3 H 2.14 0.02 1 1408 143 143 GLU HG2 H 2.53 0.02 1 1409 143 143 GLU HG3 H 2.37 0.02 1 1410 143 143 GLU C C 179.8 0.08 1 1411 143 143 GLU CA C 58.3 0.31 1 1412 143 143 GLU CB C 29.95 0.31 1 1413 143 143 GLU CG C 35.33 0.31 1 1414 143 143 GLU N N 122.2 0.14 1 1415 144 144 LEU H H 8.88 0.015 1 1416 144 144 LEU HA H 4.08 0.015 1 1417 144 144 LEU HB2 H 1.88 0.02 1 1418 144 144 LEU HB3 H 1.35 0.02 1 1419 144 144 LEU HG H 1.76 0.02 1 1420 144 144 LEU HD1 H 0.75 0.02 2 1421 144 144 LEU HD2 H 0.54 0.02 2 1422 144 144 LEU C C 180 0.08 1 1423 144 144 LEU CA C 57.87 0.31 1 1424 144 144 LEU CB C 41.55 0.31 1 1425 144 144 LEU CG C 27.61 0.31 1 1426 144 144 LEU CD1 C 22.83 0.31 1 1427 144 144 LEU CD2 C 25.64 0.31 1 1428 144 144 LEU N N 120.1 0.14 1 1429 145 145 SER H H 7.89 0.015 1 1430 145 145 SER HA H 4.03 0.015 1 1431 145 145 SER HB2 H 3.92 0.02 1 1432 145 145 SER C C 176.1 0.08 1 1433 145 145 SER CA C 61.56 0.31 1 1434 145 145 SER CB C 62.67 0.31 1 1435 145 145 SER N N 115.7 0.14 1 1436 146 146 LYS H H 7.61 0.015 1 1437 146 146 LYS HA H 4.08 0.015 1 1438 146 146 LYS HB2 H 1.83 0.02 4 1439 146 146 LYS HG2 H 1.61 0.02 1 1440 146 146 LYS HG3 H 1.45 0.02 1 1441 146 146 LYS HE2 H 3.01 0.02 4 1442 146 146 LYS C C 179 0.08 1 1443 146 146 LYS CA C 58.62 0.31 1 1444 146 146 LYS CB C 32.51 0.31 1 1445 146 146 LYS CG C 25.64 0.31 1 1446 146 146 LYS CE C 41.58 0.31 1 1447 146 146 LYS N N 122.3 0.14 1 1448 147 147 GLN H H 8.21 0.015 1 1449 147 147 GLN HA H 4.18 0.015 1 1450 147 147 GLN HB2 H 2.26 0.02 1 1451 147 147 GLN HB3 H 2.17 0.02 1 1452 147 147 GLN HG2 H 2.81 0.02 1 1453 147 147 GLN HG3 H 2.52 0.02 1 1454 147 147 GLN HE21 H 6.99 0.02 1 1455 147 147 GLN HE22 H 7.8 0.02 1 1456 147 147 GLN C C 178 0.08 1 1457 147 147 GLN CA C 58.21 0.31 1 1458 147 147 GLN CB C 29.23 0.31 1 1459 147 147 GLN CG C 33.76 0.31 1 1460 147 147 GLN N N 117.1 0.14 1 1461 147 147 GLN NE2 N 109.4 0.14 1 1462 148 148 THR H H 7.93 0.015 1 1463 148 148 THR HA H 4.4 0.015 1 1464 148 148 THR HB H 4 0.02 1 1465 148 148 THR HG2 H 1.35 0.02 1 1466 148 148 THR C C 175.4 0.08 1 1467 148 148 THR CA C 62.5 0.31 1 1468 148 148 THR CB C 70.42 0.31 1 1469 148 148 THR CG2 C 21.58 0.31 1 1470 148 148 THR N N 107.9 0.14 1 1471 149 149 GLY H H 8 0.015 1 1472 149 149 GLY HA2 H 4.12 0.015 1 1473 149 149 GLY HA3 H 3.85 0.015 1 1474 149 149 GLY C C 173.7 0.08 1 1475 149 149 GLY CA C 45.93 0.31 1 1476 149 149 GLY N N 111.2 0.14 1 1477 150 150 GLN H H 8.03 0.015 1 1478 150 150 GLN HA H 4.45 0.015 1 1479 150 150 GLN HB2 H 2.1 0.02 1 1480 150 150 GLN HB3 H 1.92 0.02 1 1481 150 150 GLN HG2 H 2.2 0.02 1 1482 150 150 GLN HG3 H 2.26 0.02 1 1483 150 150 GLN HE21 H 6.83 0.02 1 1484 150 150 GLN HE22 H 7.48 0.02 1 1485 150 150 GLN C C 174.2 0.08 1 1486 150 150 GLN CA C 54.37 0.31 1 1487 150 150 GLN CB C 30.83 0.31 1 1488 150 150 GLN CG C 33.45 0.31 1 1489 150 150 GLN N N 117.3 0.14 1 1490 150 150 GLN NE2 N 112.7 0.14 1 1491 151 151 GLN H H 8.3 0.015 1 1492 151 151 GLN HA H 4.19 0.015 1 1493 151 151 GLN HB2 H 1.99 0.02 4 1494 151 151 GLN HG2 H 2.33 0.02 4 1495 151 151 GLN HE21 H 7.67 0.02 1 1496 151 151 GLN HE22 H 6.88 0.02 1 1497 151 151 GLN C C 176.3 0.08 1 1498 151 151 GLN CA C 56.16 0.31 1 1499 151 151 GLN CB C 28.44 0.31 1 1500 151 151 GLN CG C 33.7 0.31 1 1501 151 151 GLN N N 119.4 0.14 1 1502 151 151 GLN NE2 N 111.2 0.14 1 1503 152 152 VAL H H 8.05 0.015 1 1504 152 152 VAL HA H 4.15 0.015 1 1505 152 152 VAL HB H 1.96 0.02 1 1506 152 152 VAL HG1 H 0.87 0.02 2 1507 152 152 VAL HG2 H 0.73 0.02 2 1508 152 152 VAL C C 175.1 0.08 1 1509 152 152 VAL CA C 61.26 0.31 1 1510 152 152 VAL CB C 33.12 0.31 1 1511 152 152 VAL CG1 C 21.58 0.31 1 1512 152 152 VAL CG2 C 21.58 0.31 1 1513 152 152 VAL N N 123.6 0.14 1 1514 153 153 SER H H 8.51 0.015 1 1515 153 153 SER HA H 4.56 0.015 1 1516 153 153 SER HB2 H 3.77 0.02 1 1517 153 153 SER HB3 H 3.66 0.02 1 1518 153 153 SER C C 173.5 0.08 1 1519 153 153 SER CA C 56.87 0.31 1 1520 153 153 SER CB C 63.17 0.31 1 1521 153 153 SER N N 121.2 0.14 1 1522 154 154 ILE H H 8.36 0.015 1 1523 154 154 ILE HA H 4.1 0.015 1 1524 154 154 ILE HB H 1.79 0.02 1 1525 154 154 ILE HG12 H 1.37 0.02 1 1526 154 154 ILE HG13 H 1.1 0.02 1 1527 154 154 ILE HG2 H 0.92 0.02 1 1528 154 154 ILE HD1 H 0.69 0.02 1 1529 154 154 ILE C C 175.2 0.08 1 1530 154 154 ILE CA C 59.69 0.31 1 1531 154 154 ILE CB C 39.79 0.31 1 1532 154 154 ILE CG1 C 26.26 0.31 1 1533 154 154 ILE CG2 C 18.14 0.31 1 1534 154 154 ILE CD1 C 12.2 0.31 1 1535 154 154 ILE N N 126.7 0.14 1 1536 155 155 ALA H H 8.88 0.015 1 1537 155 155 ALA HA H 4.53 0.015 1 1538 155 155 ALA HB H 1.45 0.02 1 1539 155 155 ALA C C 177.1 0.08 1 1540 155 155 ALA CA C 50.6 0.31 1 1541 155 155 ALA CB C 17.84 0.31 1 1542 155 155 ALA N N 132.2 0.14 1 1543 156 156 PRO HA H 3.9 0.015 1 1544 156 156 PRO HB2 H 2.34 0.02 1 1545 156 156 PRO HB3 H 1.94 0.02 1 1546 156 156 PRO HG2 H 1.99 0.02 1 1547 156 156 PRO HD2 H 3.5 0.02 1 1548 156 156 PRO HD3 H 2.89 0.02 1 1549 156 156 PRO C C 177 0.08 1 1550 156 156 PRO CA C 65.2 0.31 1 1551 156 156 PRO CB C 31.6 0.31 1 1552 156 156 PRO CG C 28.56 0.31 1 1553 156 156 PRO CD C 50.12 0.31 1 1554 157 157 ASN H H 8.2 0.015 1 1555 157 157 ASN HA H 4.21 0.015 1 1556 157 157 ASN HB2 H 2.74 0.02 4 1557 157 157 ASN HD21 H 7.61 0.02 9 1558 157 157 ASN HD22 H 6.81 0.02 9 1559 157 157 ASN C C 175 0.08 1 1560 157 157 ASN CA C 53.75 0.31 1 1561 157 157 ASN CB C 38.23 0.31 1 1562 157 157 ASN N N 111.9 0.14 1 1563 157 157 ASN ND2 N 112.7 0.14 9 1564 158 158 ALA H H 7.18 0.015 1 1565 158 158 ALA HA H 4.29 0.015 1 1566 158 158 ALA HB H 1.39 0.02 1 1567 158 158 ALA C C 178 0.08 1 1568 158 158 ALA CA C 52.82 0.31 1 1569 158 158 ALA CB C 19.23 0.31 1 1570 158 158 ALA N N 124.2 0.14 1 1571 159 159 GLY H H 7.94 0.015 1 1572 159 159 GLY HA2 H 3.19 0.015 1 1573 159 159 GLY HA3 H 1.87 0.015 1 1574 159 159 GLY C C 176.1 0.08 1 1575 159 159 GLY CA C 45.31 0.31 1 1576 159 159 GLY N N 103.7 0.14 1 1577 160 160 LEU H H 7.08 0.015 1 1578 160 160 LEU HA H 4.29 0.015 1 1579 160 160 LEU HB2 H 1.65 0.02 1 1580 160 160 LEU HB3 H 1.46 0.02 1 1581 160 160 LEU HG H 1.26 0.02 1 1582 160 160 LEU HD1 H 0.59 0.02 2 1583 160 160 LEU HD2 H 0.77 0.02 2 1584 160 160 LEU C C 175.2 0.08 1 1585 160 160 LEU CA C 53.05 0.31 1 1586 160 160 LEU CB C 40.88 0.31 1 1587 160 160 LEU CG C 26.89 0.31 1 1588 160 160 LEU CD1 C 23.45 0.31 1 1589 160 160 LEU CD2 C 25.01 0.31 1 1590 160 160 LEU N N 114.7 0.14 1 1591 161 161 ASP H H 7.11 0.015 1 1592 161 161 ASP HA H 5.01 0.015 1 1593 161 161 ASP HB2 H 3.16 0.02 1 1594 161 161 ASP HB3 H 2.65 0.02 1 1595 161 161 ASP C C 175.4 0.08 1 1596 161 161 ASP CA C 50.63 0.31 1 1597 161 161 ASP CB C 42.82 0.31 1 1598 161 161 ASP N N 122.9 0.14 1 1599 162 162 PRO C C 177.2 0.08 1 1600 162 162 PRO CA C 62.92 0.31 1 1601 162 162 PRO CB C 32.02 0.31 1 1602 163 163 VAL H H 8.37 0.015 1 1603 163 163 VAL HA H 3.86 0.015 1 1604 163 163 VAL HB H 2.07 0.02 1 1605 163 163 VAL HG1 H 0.98 0.02 2 1606 163 163 VAL HG2 H 0.88 0.02 2 1607 163 163 VAL C C 175.8 0.08 1 1608 163 163 VAL CA C 62.77 0.31 1 1609 163 163 VAL CB C 32.2 0.31 1 1610 163 163 VAL CG1 C 21.58 0.31 1 1611 163 163 VAL CG2 C 20.33 0.31 1 1612 163 163 VAL N N 119.2 0.14 1 1613 164 164 ASN H H 7.92 0.015 1 1614 164 164 ASN HA H 4.89 0.015 1 1615 164 164 ASN HB2 H 2.6 0.02 1 1616 164 164 ASN C C 175 0.08 1 1617 164 164 ASN CA C 53.08 0.31 1 1618 164 164 ASN CB C 38.85 0.31 1 1619 164 164 ASN N N 116.3 0.14 1 1620 165 165 TYR H H 7.74 0.015 1 1621 165 165 TYR HA H 4.98 0.015 1 1622 165 165 TYR HB2 H 3.77 0.02 1 1623 165 165 TYR HB3 H 2.42 0.02 1 1624 165 165 TYR HD1 H 7.45 0.02 3 1625 165 165 TYR HE1 H 6.81 0.015 3 1626 165 165 TYR C C 175.9 0.08 1 1627 165 165 TYR CA C 61.23 0.31 1 1628 165 165 TYR CB C 38.76 0.31 1 1629 165 165 TYR CD1 C 132.8 0.31 3 1630 165 165 TYR CE1 C 118.69 0.31 3 1631 165 165 TYR N N 120.2 0.14 1 1632 166 166 GLN H H 8.07 0.015 1 1633 166 166 GLN HA H 4.34 0.015 1 1634 166 166 GLN HB2 H 2.11 0.02 1 1635 166 166 GLN HB3 H 1.97 0.02 1 1636 166 166 GLN HE21 H 6.89 0.02 1 1637 166 166 GLN HE22 H 7.48 0.02 1 1638 166 166 GLN C C 177.8 0.08 1 1639 166 166 GLN CA C 55.61 0.31 1 1640 166 166 GLN CB C 29.44 0.31 1 1641 166 166 GLN CG C 33.76 0.31 1 1642 166 166 GLN N N 111.6 0.14 1 1643 166 166 GLN NE2 N 110.5 0.14 1 1644 167 167 ASN H H 9.32 0.015 1 1645 167 167 ASN HA H 4.92 0.015 1 1646 167 167 ASN HB2 H 3.22 0.015 1 1647 167 167 ASN HB3 H 1.85 0.015 1 1648 167 167 ASN C C 176.6 0.08 1 1649 167 167 ASN N N 117.8 0.14 1 1650 168 168 PHE C C 174.7 0.08 1 1651 168 168 PHE CA C 54.7 0.31 1 1652 168 168 PHE CB C 42.16 0.31 1 1653 168 168 PHE CD1 C 132.76 0.31 3 1654 168 168 PHE CE1 C 131.2 0.31 3 1655 168 168 PHE CZ C 129.01 0.31 1 1656 169 169 ALA H H 9.34 0.015 1 1657 169 169 ALA HA H 4.89 0.015 1 1658 169 169 ALA HB H 0.63 0.02 1 1659 169 169 ALA C C 175.1 0.08 1 1660 169 169 ALA CA C 50.62 0.31 1 1661 169 169 ALA CB C 21.55 0.31 1 1662 169 169 ALA N N 122.1 0.14 1 1663 170 170 VAL H H 7.03 0.015 1 1664 170 170 VAL HA H 4.29 0.015 1 1665 170 170 VAL HB H 2.05 0.015 1 1666 170 170 VAL HG1 H 0.8 0.02 2 1667 170 170 VAL HG2 H 0.57 0.02 2 1668 170 170 VAL C C 174.9 0.08 1 1669 170 170 VAL CA C 63.76 0.31 1 1670 170 170 VAL CB C 31.25 0.31 1 1671 170 170 VAL CG1 C 22.93 0.31 2 1672 170 170 VAL CG2 C 25.74 0.31 2 1673 170 170 VAL N N 122.8 0.14 1 1674 171 171 THR H H 8.52 0.015 1 1675 171 171 THR HA H 5.05 0.015 1 1676 171 171 THR HB H 4.72 0.02 1 1677 171 171 THR HG2 H 1.03 0.02 1 1678 171 171 THR C C 175.6 0.08 1 1679 171 171 THR CA C 59.05 0.31 1 1680 171 171 THR CB C 72.65 0.31 1 1681 171 171 THR CG2 C 17.2 0.31 1 1682 171 171 THR N N 116.8 0.14 1 1683 172 172 ASN H H 9.66 0.015 1 1684 172 172 ASN HA H 4.48 0.015 1 1685 172 172 ASN HB2 H 2.89 0.015 1 1686 172 172 ASN C C 177.4 0.08 1 1687 172 172 ASN CA C 56.25 0.31 1 1688 172 172 ASN CB C 37.18 0.31 1 1689 172 172 ASN N N 120.5 0.14 1 1690 173 173 ASP H H 8.08 0.015 1 1691 173 173 ASP HA H 4.72 0.015 1 1692 173 173 ASP HB2 H 2.8 0.02 1 1693 173 173 ASP HB3 H 2.35 0.02 1 1694 173 173 ASP C C 176.8 0.08 1 1695 173 173 ASP CA C 54.68 0.31 1 1696 173 173 ASP CB C 42.19 0.31 1 1697 173 173 ASP N N 115.3 0.14 1 1698 174 174 GLY H H 7.57 0.015 1 1699 174 174 GLY HA2 H 4.87 0.015 1 1700 174 174 GLY HA3 H 3.42 0.015 1 1701 174 174 GLY C C 176.1 0.08 1 1702 174 174 GLY CA C 45.29 0.31 1 1703 174 174 GLY N N 107.9 0.14 1 1704 175 175 VAL H H 8.35 0.015 1 1705 175 175 VAL HA H 4.34 0.015 1 1706 175 175 VAL HB H 1.52 0.02 1 1707 175 175 VAL HG1 H 0.57 0.02 2 1708 175 175 VAL HG2 H -0.14 0.02 2 1709 175 175 VAL C C 175.7 0.08 1 1710 175 175 VAL CA C 62.57 0.31 1 1711 175 175 VAL CB C 32.51 0.31 1 1712 175 175 VAL CG1 C 20.64 0.31 1 1713 175 175 VAL CG2 C 20.64 0.31 1 1714 175 175 VAL N N 119.9 0.14 1 1715 176 176 ILE H H 8.68 0.015 1 1716 176 176 ILE HA H 4.48 0.015 1 1717 176 176 ILE HB H 1.07 0.02 1 1718 176 176 ILE HG12 H -0.28 0.02 1 1719 176 176 ILE HG13 H 1.416 0.02 1 1720 176 176 ILE HG2 H 0.49 0.02 1 1721 176 176 ILE HD1 H 0.36 0.02 1 1722 176 176 ILE C C 175 0.08 1 1723 176 176 ILE CA C 59.86 0.31 1 1724 176 176 ILE CB C 39.23 0.31 1 1725 176 176 ILE CG1 C 8.767 0.31 1 1726 176 176 ILE CD1 C 25.018 0.31 1 1727 176 176 ILE N N 127.6 0.14 1 1728 177 177 PHE H H 8.69 0.015 1 1729 177 177 PHE HA H 4.59 0.015 1 1730 177 177 PHE HB2 H 2.32 0.02 1 1731 177 177 PHE HD1 H 7.35 0.015 3 1732 177 177 PHE HE1 H 7.51 0.015 3 1733 177 177 PHE HZ H 7.14 0.015 1 1734 177 177 PHE C C 180.2 0.08 1 1735 177 177 PHE CA C 57.99 0.31 1 1736 177 177 PHE CB C 43.78 0.31 1 1737 177 177 PHE CD1 C 133.39 0.31 1 1738 177 177 PHE CE1 C 131.74 0.31 1 1739 177 177 PHE CZ C 129.02 0.31 1 1740 177 177 PHE N N 124.2 0.14 1 1741 178 178 PHE H H 8.16 0.015 1 1742 178 178 PHE HA H 4.35 0.015 1 1743 178 178 PHE HB2 H 2.36 0.015 1 1744 178 178 PHE HB3 H 2.16 0.015 1 1745 178 178 PHE HD1 H 5.92 0.015 3 1746 178 178 PHE HE1 H 6.56 0.015 3 1747 178 178 PHE HZ H 6.56 0.015 1 1748 178 178 PHE C C 174.2 0.08 1 1749 178 178 PHE CA C 56.36 0.31 1 1750 178 178 PHE CB C 39.35 0.31 1 1751 178 178 PHE CD1 C 131.51 0.31 1 1752 178 178 PHE CE1 C 131.51 0.31 1 1753 178 178 PHE CZ C 129.9 0.31 1 1754 178 178 PHE N N 118.8 0.14 1 1755 179 179 PHE H H 9.08 0.015 1 1756 179 179 PHE HA H 5.29 0.015 1 1757 179 179 PHE HB2 H 3.11 0.015 1 1758 179 179 PHE HB3 H 2.75 0.015 1 1759 179 179 PHE HD1 H 6.62 0.015 3 1760 179 179 PHE HE1 H 7.12 0.015 3 1761 179 179 PHE C C 175.8 0.08 1 1762 179 179 PHE CA C 56.56 0.31 1 1763 179 179 PHE CB C 40.86 0.31 1 1764 179 179 PHE CD1 C 132.14 0.31 1 1765 179 179 PHE CE1 C 132.14 0.31 1 1766 179 179 PHE N N 121.8 0.14 1 1767 180 180 ASN H H 8.73 0.015 1 1768 180 180 ASN HA H 5.6 0.015 1 1769 180 180 ASN HB2 H 2.79 0.015 1 1770 180 180 ASN HB3 H 2.6 0.015 1 1771 180 180 ASN C C 173.3 0.08 1 1772 180 180 ASN CA C 51.42 0.31 1 1773 180 180 ASN CB C 39.02 0.31 1 1774 180 180 ASN N N 120.9 0.14 1 1775 181 181 PRO HA H 4.45 0.015 1 1776 181 181 PRO HB2 H 2.31 0.02 1 1777 181 181 PRO HB3 H 1.91 0.02 1 1778 181 181 PRO HG2 H 2.04 0.02 4 1779 181 181 PRO HD2 H 3.42 0.02 1 1780 181 181 PRO HD3 H 3.39 0.02 1 1781 181 181 PRO C C 177.8 0.08 1 1782 181 181 PRO CA C 63.27 0.31 1 1783 181 181 PRO CB C 31.87 0.31 1 1784 181 181 PRO CG C 26.68 0.31 1 1785 181 181 PRO CD C 49.18 0.31 1 1786 182 182 GLY H H 8.14 0.015 1 1787 182 182 GLY HA2 H 4.32 0.015 1 1788 182 182 GLY HA3 H 3.8 0.015 1 1789 182 182 GLY C C 175.9 0.08 1 1790 182 182 GLY CA C 45.62 0.31 1 1791 182 182 GLY N N 112.4 0.14 1 1792 183 183 GLU H H 7.84 0.015 1 1793 183 183 GLU HA H 4.01 0.015 1 1794 183 183 GLU HB2 H 1.95 0.02 1 1795 183 183 GLU HG2 H 2.36 0.02 1 1796 183 183 GLU C C 175.4 0.08 1 1797 183 183 GLU CA C 56.96 0.31 1 1798 183 183 GLU CB C 29.68 0.31 1 1799 183 183 GLU CG C 35.33 0.31 1 1800 183 183 GLU N N 120.1 0.14 1 1801 184 184 LEU H H 8.12 0.015 1 1802 184 184 LEU HA H 4.34 0.015 1 1803 184 184 LEU HB2 H 1.61 0.02 4 1804 184 184 LEU HG H 1.62 0.02 1 1805 184 184 LEU CA C 53.12 0.31 1 1806 184 184 LEU CB C 40.71 0.31 1 1807 184 184 LEU CG C 26.58 0.31 1 1808 184 184 LEU CD1 C 24.49 0.31 1 1809 184 184 LEU N N 122.9 0.14 1 1810 185 185 LEU H H 8.18 0.015 1 1811 185 185 LEU HA H 4.59 0.015 1 1812 185 185 LEU HB2 H 1.54 0.02 1 1813 185 185 LEU HG H 0.86 0.015 1 1814 185 185 LEU HD1 H 0.74 0.015 1 1815 185 185 LEU CA C 50.62 0.31 1 1816 185 185 LEU CB C 42.81 0.31 1 1817 185 185 LEU N N 124.7 0.14 1 1818 186 186 PRO HA H 1.4 0.015 1 1819 186 186 PRO HB2 H 2.44 0.02 1 1820 186 186 PRO HB3 H 2.04 0.02 1 1821 186 186 PRO HG2 H 2.02 0.02 4 1822 186 186 PRO HD2 H 3.44 0.02 1 1823 186 186 PRO HD3 H 3.39 0.02 1 1824 186 186 PRO C C 177.4 0.08 1 1825 186 186 PRO CA C 62.52 0.31 1 1826 186 186 PRO CB C 32.17 0.31 1 1827 186 186 PRO CG C 28.87 0.31 1 1828 186 186 PRO CD C 49.39 0.31 1 1829 187 187 GLU H H 8.93 0.015 1 1830 187 187 GLU HA H 4.78 0.015 1 1831 187 187 GLU HB2 H 1.99 0.02 1 1832 187 187 GLU HB3 H 1.96 0.02 1 1833 187 187 GLU HG2 H 2.61 0.02 1 1834 187 187 GLU C C 177.3 0.08 1 1835 187 187 GLU CA C 59.69 0.31 1 1836 187 187 GLU CB C 29.38 0.31 1 1837 187 187 GLU CG C 31.58 0.31 1 1838 187 187 GLU N N 122.5 0.14 1 1839 188 188 ALA H H 8.22 0.015 1 1840 188 188 ALA HA H 4.14 0.015 1 1841 188 188 ALA HB H 1.36 0.02 1 1842 188 188 ALA C C 177.8 0.08 1 1843 188 188 ALA CA C 53.13 0.31 1 1844 188 188 ALA CB C 18.76 0.31 1 1845 188 188 ALA N N 118.8 0.14 1 1846 189 189 ALA H H 7.72 0.015 1 1847 189 189 ALA HA H 4.29 0.015 1 1848 189 189 ALA HB H 1.48 0.02 1 1849 189 189 ALA C C 176.5 0.08 1 1850 189 189 ALA CA C 52.5 0.31 1 1851 189 189 ALA CB C 19.98 0.31 1 1852 189 189 ALA N N 120.2 0.14 1 1853 190 190 GLY H H 7.9 0.015 1 1854 190 190 GLY HA2 H 4.26 0.015 1 1855 190 190 GLY HA3 H 4.02 0.015 1 1856 190 190 GLY C C 171.1 0.08 1 1857 190 190 GLY CA C 44.08 0.31 1 1858 190 190 GLY N N 104.1 0.14 1 1859 191 191 PRO HA H 4.86 0.015 1 1860 191 191 PRO HB2 H 2.01 0.02 1 1861 191 191 PRO HB3 H 1.8 0.02 1 1862 191 191 PRO HG2 H 1.77 0.02 4 1863 191 191 PRO HD2 H 2.98 0.02 1 1864 191 191 PRO HD3 H 2.94 0.02 1 1865 191 191 PRO C C 177.1 0.08 1 1866 191 191 PRO CA C 62.75 0.31 1 1867 191 191 PRO CB C 33.11 0.31 1 1868 191 191 PRO CG C 27.93 0.31 1 1869 191 191 PRO CD C 49.7 0.31 1 1870 192 192 THR H H 8.83 0.015 1 1871 192 192 THR HA H 4.95 0.015 1 1872 192 192 THR HB H 4.16 0.02 1 1873 192 192 THR HG2 H 1.17 0.02 1 1874 192 192 THR C C 172.1 0.08 1 1875 192 192 THR CA C 60.33 0.31 1 1876 192 192 THR CB C 71.58 0.31 1 1877 192 192 THR CG2 C 20.9 0.31 1 1878 192 192 THR N N 113.7 0.14 1 1879 193 193 GLN H H 8.52 0.015 1 1880 193 193 GLN HA H 5.4 0.015 1 1881 193 193 GLN HB2 H 1.51 0.02 1 1882 193 193 GLN HB3 H 1.08 0.02 1 1883 193 193 GLN HG2 H 2.07 0.02 1 1884 193 193 GLN HG3 H 1.81 0.02 1 1885 193 193 GLN HE21 H 6.6 0.02 1 1886 193 193 GLN HE22 H 7.1 0.02 1 1887 193 193 GLN C C 174.4 0.08 1 1888 193 193 GLN CA C 53.12 0.31 1 1889 193 193 GLN CB C 32.79 0.31 1 1890 193 193 GLN CG C 32.62 0.31 1 1891 193 193 GLN N N 117.5 0.14 1 1892 193 193 GLN NE2 N 108.7 0.14 1 1893 194 194 VAL H H 8.61 0.015 1 1894 194 194 VAL HA H 4.29 0.015 1 1895 194 194 VAL HB H 2.07 0.02 1 1896 194 194 VAL HG1 H 1.12 0.02 2 1897 194 194 VAL HG2 H 0.99 0.02 2 1898 194 194 VAL C C 173.5 0.08 1 1899 194 194 VAL CA C 60.94 0.31 1 1900 194 194 VAL CB C 37.5 0.31 1 1901 194 194 VAL CG1 C 21.26 0.31 1 1902 194 194 VAL CG2 C 21.26 0.31 1 1903 194 194 VAL N N 119.1 0.14 1 1904 195 195 LEU H H 8.67 0.015 1 1905 195 195 LEU HA H 4.4 0.015 1 1906 195 195 LEU HB2 H 1.77 0.02 1 1907 195 195 LEU HB3 H 1.33 0.02 1 1908 195 195 LEU HG H 1.01 0.02 1 1909 195 195 LEU HD1 H 0.75 0.02 2 1910 195 195 LEU HD2 H 0.44 0.02 2 1911 195 195 LEU C C 174.5 0.08 1 1912 195 195 LEU CA C 54.38 0.31 1 1913 195 195 LEU CB C 41.56 0.31 1 1914 195 195 LEU CG C 27.2 0.31 1 1915 195 195 LEU CD1 C 25.01 0.31 1 1916 195 195 LEU CD2 C 23.14 0.31 1 1917 195 195 LEU N N 128 0.14 1 1918 196 196 VAL H H 9.2 0.015 1 1919 196 196 VAL HA H 4.51 0.015 1 1920 196 196 VAL HB H 2.52 0.02 1 1921 196 196 VAL HG1 H 1.29 0.02 2 1922 196 196 VAL HG2 H 1.13 0.02 2 1923 196 196 VAL C C 173.5 0.08 1 1924 196 196 VAL CA C 59.39 0.31 1 1925 196 196 VAL CB C 32.19 0.31 1 1926 196 196 VAL CG1 C 22.21 0.31 1 1927 196 196 VAL CG2 C 19.06 0.31 1 1928 196 196 VAL N N 131 0.14 1 1929 197 197 PRO HA H 4.81 0.015 1 1930 197 197 PRO HB2 H 2.02 0.02 1 1931 197 197 PRO HB3 H 1.8 0.02 1 1932 197 197 PRO HG2 H 2.02 0.02 4 1933 197 197 PRO HD2 H 3.51 0.02 1 1934 197 197 PRO HD3 H 2.89 0.02 1 1935 197 197 PRO C C 177.5 0.08 1 1936 197 197 PRO CA C 62.81 0.31 1 1937 197 197 PRO CB C 32.5 0.31 1 1938 197 197 PRO CG C 27.93 0.31 1 1939 197 197 PRO CD C 50.12 0.31 1 1940 198 198 ARG H H 8.46 0.015 1 1941 198 198 ARG HA H 4.43 0.015 1 1942 198 198 ARG HB2 H 2.13 0.02 1 1943 198 198 ARG HB3 H 1.91 0.02 1 1944 198 198 ARG HG2 H 1.71 0.02 1 1945 198 198 ARG HG3 H 1.55 0.02 1 1946 198 198 ARG HD2 H 3.34 0.02 4 1947 198 198 ARG C C 177.4 0.08 1 1948 198 198 ARG CA C 59.91 0.31 1 1949 198 198 ARG CB C 29.94 0.31 1 1950 198 198 ARG CG C 27.93 0.31 1 1951 198 198 ARG CD C 40.64 0.31 1 1952 198 198 ARG N N 123.3 0.14 1 1953 199 199 SER H H 8.68 0.015 1 1954 199 199 SER HA H 4.18 0.015 1 1955 199 199 SER HB2 H 3.93 0.02 1 1956 199 199 SER C C 175.8 0.08 1 1957 199 199 SER CA C 60.41 0.31 1 1958 199 199 SER CB C 61.93 0.31 1 1959 199 199 SER N N 110.9 0.14 1 1960 200 200 ALA H H 7.51 0.015 1 1961 200 200 ALA HA H 4.41 0.015 1 1962 200 200 ALA HB H 1.48 0.02 1 1963 200 200 ALA C C 179 0.08 1 1964 200 200 ALA CA C 53.42 0.31 1 1965 200 200 ALA CB C 20.02 0.31 1 1966 200 200 ALA N N 121.1 0.14 1 1967 201 201 ILE H H 7.14 0.015 1 1968 201 201 ILE HA H 4.78 0.015 1 1969 201 201 ILE HB H 1.97 0.02 1 1970 201 201 ILE HG12 H 1.43 0.02 1 1971 201 201 ILE HG13 H 1.31 0.02 1 1972 201 201 ILE HG2 H 0.93 0.02 1 1973 201 201 ILE HD1 H 0.85 0.02 1 1974 201 201 ILE C C 176.8 0.08 1 1975 201 201 ILE CA C 60.61 0.31 1 1976 201 201 ILE CB C 40.93 0.31 1 1977 201 201 ILE CG1 C 25.96 0.31 1 1978 201 201 ILE CG2 C 14.07 0.31 1 1979 201 201 ILE CD1 C 12.2 0.31 1 1980 201 201 ILE N N 104.5 0.14 1 1981 202 202 ASP H H 8.34 0.015 1 1982 202 202 ASP HA H 4.28 0.015 1 1983 202 202 ASP HB2 H 2.9 0.02 1 1984 202 202 ASP HB3 H 2.69 0.02 1 1985 202 202 ASP C C 178.1 0.08 1 1986 202 202 ASP CA C 58.02 0.31 1 1987 202 202 ASP CB C 40.91 0.31 1 1988 202 202 ASP N N 124.7 0.14 1 1989 203 203 SER H H 8.38 0.015 1 1990 203 203 SER HA H 4.31 0.015 1 1991 203 203 SER HB2 H 4.02 0.02 1 1992 203 203 SER HB3 H 3.93 0.02 1 1993 203 203 SER C C 174.8 0.08 1 1994 203 203 SER CA C 59.99 0.31 1 1995 203 203 SER CB C 62.8 0.31 1 1996 203 203 SER N N 111.9 0.14 1 1997 204 204 MET H H 8.08 0.015 1 1998 204 204 MET HA H 4.59 0.015 1 1999 204 204 MET HB2 H 2.35 0.02 4 2000 204 204 MET HG2 H 2.63 0.02 4 2001 204 204 MET C C 176.1 0.08 1 2002 204 204 MET CA C 55.82 0.31 1 2003 204 204 MET CB C 35.62 0.31 1 2004 204 204 MET CG C 32.2 0.31 1 2005 204 204 MET N N 117.4 0.14 1 2006 205 205 LEU H H 7.32 0.015 1 2007 205 205 LEU HA H 4.38 0.015 1 2008 205 205 LEU HB2 H 1.85 0.02 1 2009 205 205 LEU HB3 H 1.48 0.02 1 2010 205 205 LEU HG H 1.65 0.02 1 2011 205 205 LEU HD1 H 0.72 0.02 2 2012 205 205 LEU HD2 H 0.25 0.02 2 2013 205 205 LEU C C 176.9 0.08 1 2014 205 205 LEU CA C 55.62 0.31 1 2015 205 205 LEU CB C 42.51 0.31 1 2016 205 205 LEU CG C 26.58 0.31 1 2017 205 205 LEU CD1 C 25.64 0.31 1 2018 205 205 LEU CD2 C 19.39 0.31 1 2019 205 205 LEU N N 121.9 0.14 1 2020 206 206 ALA H H 8.34 0.015 1 2021 206 206 ALA HA H 3.99 0.015 1 2022 206 206 ALA HB H 1.07 0.02 1 2023 206 206 ALA C C 183.3 0.08 1 2024 206 206 ALA CA C 54.07 0.31 1 2025 206 206 ALA CB C 18.78 0.31 1 2026 206 206 ALA N N 131.2 0.14 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 48,89,90,91 152 159 188 252 289 312,312,312 317 367,368 498,501 538 601 817 860,860,860,861,861,861 866 872,873,874 890,891 909 1015,1018 1084 1130 1260 1285,1286 1331,1331,1331 1365 1438,1441 1493,1494 1556 1778 1803 1821 1862 1932 1946 1999,2000 55,56,66,67 57,58,68,69 62,73 221,222,223,224,225 229 230 stop_ save_