data_7180 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of UPF0301 PROTEIN SO3346 from Shewanella oneidensis: Northeast Structural Genomics Consortium target SOR39 ; _BMRB_accession_number 7180 _BMRB_flat_file_name bmr7180.str _Entry_type original _Submission_date 2006-06-21 _Accession_date 2006-07-14 _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 Singarapu K. K. . 2 Liu G. . . 3 Eletsky A. . . 4 Xu D. . . 5 Sukumaran D. K. . 6 Mei J. . . 7 Xiao R. . . 8 Cunningham K. . . 9 Ma L. C. . 10 Ritu S. . . 11 Acton T. B. . 12 Rost B. . . 13 Montelione G. T. . 14 Szyperski T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 839 "13C chemical shifts" 503 "15N chemical shifts" 135 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-11-21 original author . stop_ _Original_release_date 2007-11-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of UPF0301 PROTEIN SO3346 from Shewanella oneidensis: Northeast Structural Genomics Consortium target SOR39' _Citation_status submitted _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 Singarapu K. K. . 2 Liu G. . . 3 Eletsky A. . . 4 Xu D. . . 5 Sukumaran D. K. . 6 Mei J. . . 7 Xiao R. . . 8 Cunningham K. . . 9 Ma L. C. . 10 Ritu S. . . 11 Acton T. B. . 12 Rost B. . . 13 Montelione G. T. . 14 Szyperski T. . . 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 . loop_ _Keyword ALPHA-BETA GFT-NMR NESGC 'Northeast Structural Genomics Consortium' 'PROTEIN STRUCTURE' 'Protein Structure Initiative' PSI 'Structural Genomics' stop_ save_ ################################## # Molecular system description # ################################## save_system _Saveframe_category molecular_system _Mol_system_name 'UPF0301 protein SO3346' _Abbreviation_common 'UPF0301 protein SO3346' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'UPF0301 protein SO3346' $SO3346 stop_ _System_molecular_weight . _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SO3346 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'UPF0301 protein SO3346' _Abbreviation_common 'UPF0301 protein SO3346' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 195 _Mol_residue_sequence ; MESLQNHFLIAMPSLDDTFF ERTVIYLCEHDEKGAMGLVI NKPLGIEVNSLLEQMDLPTE QVSADLAMGSQVLMGGPVSQ DRGFVLHTSQPYWANSTELG SGLMLTTSRDVLTAIGSKRS PDKFLVALGYAGWSKNQLEQ ELADNSWLTIPADHALLFDI NHEDRWQQASRSLGFEAWQL STQAGHALEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 SER 4 LEU 5 GLN 6 ASN 7 HIS 8 PHE 9 LEU 10 ILE 11 ALA 12 MET 13 PRO 14 SER 15 LEU 16 ASP 17 ASP 18 THR 19 PHE 20 PHE 21 GLU 22 ARG 23 THR 24 VAL 25 ILE 26 TYR 27 LEU 28 CYS 29 GLU 30 HIS 31 ASP 32 GLU 33 LYS 34 GLY 35 ALA 36 MET 37 GLY 38 LEU 39 VAL 40 ILE 41 ASN 42 LYS 43 PRO 44 LEU 45 GLY 46 ILE 47 GLU 48 VAL 49 ASN 50 SER 51 LEU 52 LEU 53 GLU 54 GLN 55 MET 56 ASP 57 LEU 58 PRO 59 THR 60 GLU 61 GLN 62 VAL 63 SER 64 ALA 65 ASP 66 LEU 67 ALA 68 MET 69 GLY 70 SER 71 GLN 72 VAL 73 LEU 74 MET 75 GLY 76 GLY 77 PRO 78 VAL 79 SER 80 GLN 81 ASP 82 ARG 83 GLY 84 PHE 85 VAL 86 LEU 87 HIS 88 THR 89 SER 90 GLN 91 PRO 92 TYR 93 TRP 94 ALA 95 ASN 96 SER 97 THR 98 GLU 99 LEU 100 GLY 101 SER 102 GLY 103 LEU 104 MET 105 LEU 106 THR 107 THR 108 SER 109 ARG 110 ASP 111 VAL 112 LEU 113 THR 114 ALA 115 ILE 116 GLY 117 SER 118 LYS 119 ARG 120 SER 121 PRO 122 ASP 123 LYS 124 PHE 125 LEU 126 VAL 127 ALA 128 LEU 129 GLY 130 TYR 131 ALA 132 GLY 133 TRP 134 SER 135 LYS 136 ASN 137 GLN 138 LEU 139 GLU 140 GLN 141 GLU 142 LEU 143 ALA 144 ASP 145 ASN 146 SER 147 TRP 148 LEU 149 THR 150 ILE 151 PRO 152 ALA 153 ASP 154 HIS 155 ALA 156 LEU 157 LEU 158 PHE 159 ASP 160 ILE 161 ASN 162 HIS 163 GLU 164 ASP 165 ARG 166 TRP 167 GLN 168 GLN 169 ALA 170 SER 171 ARG 172 SER 173 LEU 174 GLY 175 PHE 176 GLU 177 ALA 178 TRP 179 GLN 180 LEU 181 SER 182 THR 183 GLN 184 ALA 185 GLY 186 HIS 187 ALA 188 LEU 189 GLU 190 HIS 191 HIS 192 HIS 193 HIS 194 HIS 195 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 2GZO "Nmr Structure Of Upf0301 Protein So3346 From Shewanella Oneidensis: Northeast Structural Genomics Consortium Target Sor39" 100.00 195 100.00 100.00 1.75e-140 GB AAN56344 "protein of unknown function DUF179 [Shewanella oneidensis MR-1]" 95.90 187 100.00 100.00 6.10e-134 GB KEK27680 "hypothetical protein SXM_2768 [Shewanella xiamenensis]" 95.90 187 97.33 98.40 6.39e-131 REF NP_718900 "protein of unknown function DUF179 [Shewanella oneidensis MR-1]" 95.90 187 100.00 100.00 6.10e-134 REF WP_011073216 "hypothetical protein [Shewanella oneidensis]" 95.90 187 100.00 100.00 6.10e-134 REF WP_037420759 "hypothetical protein [Shewanella xiamenensis]" 95.90 187 97.33 98.40 6.39e-131 REF WP_037429424 "hypothetical protein [Shewanella sp. POL2]" 95.90 187 97.33 98.93 2.07e-131 SP Q8EBZ9 "RecName: Full=UPF0301 protein SO_3346 [Shewanella oneidensis MR-1]" 95.90 187 100.00 100.00 6.10e-134 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SO3346 'Shewanella oneidensis' 70863 Bacteria . Shewanella oneidensis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $SO3346 'recombinant technology' . . . . . 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 $SO3346 . mM . Arginine 50 mM . DTT 10 mM . 'Bis Tris' 50 mM . H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.5 loop_ _Task processing stop_ _Details 'Frank Delaglio, et al' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'data analysis' stop_ _Details 'Peter Guntert., et al' save_ save_AUTOSTRUCTURE _Saveframe_category software _Name AutoStruct _Version 2.0.0 loop_ _Task 'data analysis' stop_ _Details 'Huang, Y. J., et al' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Task refinement stop_ _Details 'Peter Guntert., et al' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details 'A.T.Brunger., et al' save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.11 loop_ _Task 'data analysis' stop_ _Details 'Bartels, C., et al' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_[4,3]D_GFT_1 _Saveframe_category NMR_applied_experiment _Experiment_name '[4,3]D GFT' _Sample_label $sample_1 save_ save_HNNCABCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNNCABCA _Sample_label $sample_1 save_ save_CABCA(CO)NHN_3 _Saveframe_category NMR_applied_experiment _Experiment_name CABCA(CO)NHN _Sample_label $sample_1 save_ save_[4,3]D_GFT_ALI-HCCH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '[4,3]D GFT ALI-HCCH' _Sample_label $sample_1 save_ save_[4,3]D_GFT_ARO-HCCH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '[4,3]D GFT ARO-HCCH' _Sample_label $sample_1 save_ save_HABCAB(CO)NHN_6 _Saveframe_category NMR_applied_experiment _Experiment_name HABCAB(CO)NHN _Sample_label $sample_1 save_ save_SIMULTANIOUS_HETERONUCLEAR_RESOLVED_[1H,_1H]-NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'SIMULTANIOUS HETERONUCLEAR RESOLVED [1H, 1H]-NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . n/a pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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_citation_label _Correction_value_citation_label . C 13 . ppm . . . . . . $entry_citation $entry_citation . H 1 . ppm . . . . . . $entry_citation $entry_citation . N 15 . ppm . . . . . . $entry_citation $entry_citation 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'UPF0301 protein SO3346' _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 . 2 GLU CA C 55.6 . 1 2 . 2 GLU HA H 4.48 . 1 3 . 2 GLU CB C 29.8 . 1 4 . 2 GLU HB2 H 2.00 . 1 5 . 2 GLU HB3 H 2.00 . 1 6 . 2 GLU CG C 35.9 . 1 7 . 2 GLU HG2 H 2.51 . 1 8 . 2 GLU HG3 H 2.51 . 1 9 . 3 SER N N 115.6 . 1 10 . 3 SER H H 8.10 . 1 11 . 3 SER CA C 57.1 . 1 12 . 3 SER HA H 4.19 . 1 13 . 3 SER CB C 64.4 . 1 14 . 3 SER HB2 H 3.61 . 1 15 . 3 SER HB3 H 3.61 . 1 16 . 4 LEU CA C 53.6 . 1 17 . 4 LEU HA H 3.80 . 1 18 . 4 LEU CB C 40.9 . 1 19 . 4 LEU HB2 H 1.09 . 2 20 . 4 LEU HB3 H 1.05 . 2 21 . 4 LEU CG C 26.1 . 1 22 . 4 LEU HG H 0.31 . 1 23 . 4 LEU HD1 H 0.09 . 2 24 . 4 LEU HD2 H 1.26 . 2 25 . 4 LEU CD1 C 21.7 . 1 26 . 4 LEU CD2 C 26.1 . 1 27 . 5 GLN N N 119.3 . 1 28 . 5 GLN H H 7.99 . 1 29 . 5 GLN CA C 57.9 . 1 30 . 5 GLN HA H 3.42 . 1 31 . 5 GLN CB C 27.7 . 1 32 . 5 GLN HB2 H 1.91 . 2 33 . 5 GLN HB3 H 1.82 . 2 34 . 5 GLN CG C 33.5 . 1 35 . 5 GLN HG2 H 2.27 . 2 36 . 5 GLN HG3 H 2.16 . 2 37 . 5 GLN NE2 N 110.7 . 1 38 . 5 GLN HE21 H 7.33 . 2 39 . 5 GLN HE22 H 7.22 . 2 40 . 7 HIS CA C 55.4 . 1 41 . 7 HIS HA H 4.47 . 1 42 . 7 HIS CB C 31.1 . 1 43 . 7 HIS HB2 H 2.87 . 1 44 . 7 HIS HB3 H 2.87 . 1 45 . 7 HIS CD2 C 119.0 . 1 46 . 7 HIS HD2 H 6.74 . 1 47 . 8 PHE N N 114.3 . 1 48 . 8 PHE H H 9.10 . 1 49 . 8 PHE CA C 53.9 . 1 50 . 8 PHE HA H 6.02 . 1 51 . 8 PHE CB C 40.3 . 1 52 . 8 PHE HB2 H 2.81 . 2 53 . 8 PHE HB3 H 2.80 . 2 54 . 8 PHE HD1 H 7.13 . 1 55 . 8 PHE HD2 H 7.13 . 1 56 . 8 PHE HE1 H 7.39 . 1 57 . 8 PHE HE2 H 7.39 . 1 58 . 8 PHE CD1 C 130.5 . 1 59 . 8 PHE CE1 C 131.1 . 1 60 . 8 PHE CZ C 127.9 . 1 61 . 8 PHE HZ H 7.35 . 1 62 . 9 LEU N N 118.3 . 1 63 . 9 LEU H H 9.15 . 1 64 . 9 LEU CA C 52.9 . 1 65 . 9 LEU HA H 4.81 . 1 66 . 9 LEU CB C 43.6 . 1 67 . 9 LEU HB2 H 0.88 . 2 68 . 9 LEU HB3 H 1.57 . 2 69 . 9 LEU CG C 25.8 . 1 70 . 9 LEU HG H -0.73 . 1 71 . 9 LEU HD1 H -0.56 . 2 72 . 9 LEU HD2 H -0.07 . 2 73 . 9 LEU CD1 C 21.7 . 1 74 . 9 LEU CD2 C 22.9 . 1 75 . 10 ILE N N 122.6 . 1 76 . 10 ILE H H 9.37 . 1 77 . 10 ILE CA C 59.9 . 1 78 . 10 ILE HA H 4.66 . 1 79 . 10 ILE CB C 39.9 . 1 80 . 10 ILE HB H 1.66 . 1 81 . 10 ILE HG2 H 0.53 . 1 82 . 10 ILE CG2 C 17.6 . 1 83 . 10 ILE CG1 C 27.5 . 1 84 . 10 ILE HG12 H 1.33 . 2 85 . 10 ILE HG13 H 0.81 . 2 86 . 10 ILE HD1 H 0.56 . 1 87 . 10 ILE CD1 C 15.3 . 1 88 . 11 ALA N N 128.5 . 1 89 . 11 ALA H H 9.09 . 1 90 . 11 ALA CA C 53.6 . 1 91 . 11 ALA HA H 4.29 . 1 92 . 11 ALA HB H 1.65 . 1 93 . 11 ALA CB C 21.3 . 1 94 . 12 MET N N 119.1 . 1 95 . 12 MET H H 7.76 . 1 96 . 12 MET CA C 52.9 . 1 97 . 12 MET HA H 4.33 . 1 98 . 12 MET CB C 32.3 . 1 99 . 12 MET HB2 H 2.11 . 1 100 . 12 MET HB3 H 2.11 . 1 101 . 12 MET CG C 32.3 . 1 102 . 12 MET HG2 H 1.95 . 2 103 . 12 MET HG3 H 1.86 . 2 104 . 14 SER CA C 59.9 . 1 105 . 14 SER HA H 4.14 . 1 106 . 14 SER CB C 62.0 . 1 107 . 14 SER HB2 H 3.77 . 2 108 . 14 SER HB3 H 3.86 . 2 109 . 15 LEU N N 119.3 . 1 110 . 15 LEU H H 7.86 . 1 111 . 15 LEU CA C 54.1 . 1 112 . 15 LEU HA H 4.34 . 1 113 . 15 LEU CB C 40.5 . 1 114 . 15 LEU HB2 H 1.62 . 2 115 . 15 LEU HB3 H 1.19 . 2 116 . 15 LEU CG C 25.9 . 1 117 . 15 LEU HG H 1.30 . 1 118 . 15 LEU HD1 H 0.50 . 2 119 . 15 LEU HD2 H -0.28 . 2 120 . 15 LEU CD1 C 21.9 . 1 121 . 15 LEU CD2 C 25.1 . 1 122 . 16 ASP N N 123.6 . 1 123 . 16 ASP H H 8.01 . 1 124 . 16 ASP CA C 56.0 . 1 125 . 16 ASP HA H 4.20 . 1 126 . 16 ASP CB C 38.9 . 1 127 . 16 ASP HB2 H 2.67 . 2 128 . 16 ASP HB3 H 2.42 . 2 129 . 17 ASP N N 115.8 . 1 130 . 17 ASP H H 9.78 . 1 131 . 17 ASP CA C 56.2 . 1 132 . 17 ASP HA H 4.24 . 1 133 . 17 ASP CB C 39.8 . 1 134 . 17 ASP HB2 H 2.31 . 2 135 . 17 ASP HB3 H 2.35 . 2 136 . 18 THR N N 106.9 . 1 137 . 18 THR H H 7.53 . 1 138 . 18 THR CA C 60.3 . 1 139 . 18 THR HA H 4.48 . 1 140 . 18 THR CB C 73.8 . 1 141 . 18 THR HB H 4.80 . 1 142 . 18 THR HG2 H 1.12 . 1 143 . 18 THR CG2 C 20.5 . 1 144 . 19 PHE CA C 61.3 . 1 145 . 19 PHE HA H 4.49 . 1 146 . 19 PHE CB C 39.8 . 1 147 . 19 PHE HB2 H 2.56 . 2 148 . 19 PHE HB3 H 2.57 . 2 149 . 19 PHE HD1 H 6.30 . 1 150 . 19 PHE HD2 H 6.30 . 1 151 . 19 PHE CD1 C 131.2 . 1 152 . 20 PHE N N 110.5 . 1 153 . 20 PHE H H 7.55 . 1 154 . 20 PHE CA C 58.5 . 1 155 . 20 PHE HA H 4.45 . 1 156 . 20 PHE CB C 39.3 . 1 157 . 20 PHE HB2 H 3.82 . 2 158 . 20 PHE HB3 H 3.81 . 2 159 . 20 PHE HD1 H 6.17 . 1 160 . 20 PHE HD2 H 6.17 . 1 161 . 20 PHE HE1 H 6.86 . 1 162 . 20 PHE HE2 H 6.86 . 1 163 . 20 PHE CZ C 127.7 . 1 164 . 20 PHE HZ H 6.78 . 1 165 . 20 PHE CE2 C 129.4 . 1 166 . 20 PHE CD2 C 131.3 . 1 167 . 21 GLU N N 123.5 . 1 168 . 21 GLU H H 7.30 . 1 169 . 21 GLU CA C 57.1 . 1 170 . 21 GLU HA H 4.75 . 1 171 . 21 GLU CB C 30.6 . 1 172 . 21 GLU HB2 H 1.83 . 2 173 . 21 GLU HB3 H 1.89 . 2 174 . 21 GLU CG C 35.9 . 1 175 . 21 GLU HG2 H 2.40 . 2 176 . 21 GLU HG3 H 2.29 . 2 177 . 22 ARG CA C 55.7 . 1 178 . 22 ARG HA H 5.26 . 1 179 . 22 ARG CB C 26.6 . 1 180 . 22 ARG HB2 H 1.65 . 2 181 . 22 ARG HB3 H 1.66 . 2 182 . 22 ARG CG C 27.2 . 1 183 . 22 ARG HG2 H 1.57 . 2 184 . 22 ARG HG3 H 1.58 . 2 185 . 22 ARG CD C 43.0 . 1 186 . 22 ARG HD2 H 3.08 . 1 187 . 22 ARG HD3 H 3.08 . 1 188 . 23 THR N N 107.3 . 1 189 . 23 THR H H 7.32 . 1 190 . 23 THR CA C 61.8 . 1 191 . 23 THR HA H 4.34 . 1 192 . 23 THR CB C 69.7 . 1 193 . 23 THR HB H 4.95 . 1 194 . 23 THR HG2 H 1.25 . 1 195 . 23 THR CG2 C 24.2 . 1 196 . 24 VAL N N 117.4 . 1 197 . 24 VAL H H 7.55 . 1 198 . 24 VAL CA C 61.0 . 1 199 . 24 VAL HA H 5.07 . 1 200 . 24 VAL CB C 34.1 . 1 201 . 24 VAL HB H 1.41 . 1 202 . 24 VAL HG1 H 0.87 . 2 203 . 24 VAL HG2 H 0.32 . 2 204 . 24 VAL CG1 C 21.6 . 1 205 . 24 VAL CG2 C 21.1 . 1 206 . 25 ILE N N 127.1 . 1 207 . 25 ILE H H 9.53 . 1 208 . 25 ILE CA C 58.7 . 1 209 . 25 ILE HA H 5.07 . 1 210 . 25 ILE CB C 41.1 . 1 211 . 25 ILE HB H 1.57 . 1 212 . 25 ILE HG2 H 0.67 . 1 213 . 25 ILE CG2 C 16.6 . 1 214 . 25 ILE CG1 C 24.1 . 1 215 . 25 ILE HG12 H 0.92 . 2 216 . 25 ILE HG13 H 0.89 . 2 217 . 25 ILE HD1 H 0.85 . 1 218 . 25 ILE CD1 C 15.2 . 1 219 . 26 TYR N N 126.9 . 1 220 . 26 TYR H H 9.31 . 1 221 . 26 TYR CA C 57.7 . 1 222 . 26 TYR HA H 4.76 . 1 223 . 26 TYR CB C 40.4 . 1 224 . 26 TYR HB2 H 2.80 . 2 225 . 26 TYR HB3 H 2.83 . 2 226 . 26 TYR HD1 H 6.58 . 1 227 . 26 TYR HD2 H 6.58 . 1 228 . 26 TYR HE1 H 6.43 . 1 229 . 26 TYR HE2 H 6.43 . 1 230 . 26 TYR CD1 C 131.6 . 1 231 . 26 TYR CE1 C 117.0 . 1 232 . 27 LEU N N 128.6 . 1 233 . 27 LEU H H 7.89 . 1 234 . 27 LEU CA C 54.6 . 1 235 . 27 LEU HA H 4.33 . 1 236 . 27 LEU CB C 41.8 . 1 237 . 27 LEU HB2 H 1.58 . 2 238 . 27 LEU HB3 H 0.88 . 2 239 . 27 LEU CG C 26.6 . 1 240 . 27 LEU HG H 1.07 . 1 241 . 27 LEU HD1 H 0.10 . 2 242 . 27 LEU HD2 H 0.14 . 2 243 . 27 LEU CD1 C 24.3 . 1 244 . 27 LEU CD2 C 26.0 . 1 245 . 28 CYS N N 124.3 . 1 246 . 28 CYS H H 8.69 . 1 247 . 28 CYS CA C 60.3 . 1 248 . 28 CYS HA H 4.32 . 1 249 . 28 CYS CB C 28.8 . 1 250 . 28 CYS HB2 H 2.86 . 2 251 . 28 CYS HB3 H 3.18 . 2 252 . 29 GLU N N 115.6 . 1 253 . 29 GLU H H 8.04 . 1 254 . 29 GLU CA C 54.8 . 1 255 . 29 GLU HA H 4.51 . 1 256 . 29 GLU CB C 34.5 . 1 257 . 29 GLU HB2 H 1.90 . 2 258 . 29 GLU HB3 H 1.81 . 2 259 . 29 GLU CG C 36.3 . 1 260 . 29 GLU HG2 H 2.05 . 1 261 . 29 GLU HG3 H 2.05 . 1 262 . 30 HIS N N 122.6 . 1 263 . 30 HIS H H 9.21 . 1 264 . 30 HIS CA C 55.9 . 1 265 . 30 HIS HA H 5.23 . 1 266 . 30 HIS CB C 32.6 . 1 267 . 30 HIS HB2 H 2.90 . 2 268 . 30 HIS HB3 H 2.75 . 2 269 . 30 HIS CD2 C 119.3 . 1 270 . 30 HIS HD2 H 6.89 . 1 271 . 31 ASP N N 131.5 . 1 272 . 31 ASP H H 9.45 . 1 273 . 31 ASP CA C 53.0 . 1 274 . 31 ASP HA H 5.08 . 1 275 . 31 ASP CB C 41.2 . 1 276 . 31 ASP HB2 H 2.73 . 2 277 . 31 ASP HB3 H 2.69 . 2 278 . 32 GLU CA C 58.3 . 1 279 . 32 GLU HA H 4.09 . 1 280 . 32 GLU CB C 28.6 . 1 281 . 32 GLU HB2 H 2.03 . 1 282 . 32 GLU HB3 H 2.03 . 1 283 . 32 GLU CG C 36.0 . 1 284 . 32 GLU HG2 H 2.23 . 2 285 . 32 GLU HG3 H 2.41 . 2 286 . 33 LYS N N 117.4 . 1 287 . 33 LYS H H 8.54 . 1 288 . 33 LYS CA C 56.6 . 1 289 . 33 LYS HA H 4.29 . 1 290 . 33 LYS CB C 32.3 . 1 291 . 33 LYS HB2 H 1.86 . 2 292 . 33 LYS HB3 H 1.97 . 2 293 . 33 LYS CG C 25.0 . 1 294 . 33 LYS HG2 H 1.39 . 2 295 . 33 LYS HG3 H 1.41 . 2 296 . 33 LYS CD C 28.9 . 1 297 . 33 LYS HD2 H 1.67 . 2 298 . 33 LYS HD3 H 1.68 . 2 299 . 33 LYS CE C 41.7 . 1 300 . 33 LYS HE2 H 2.98 . 1 301 . 33 LYS HE3 H 2.98 . 1 302 . 34 GLY N N 107.2 . 1 303 . 34 GLY H H 7.80 . 1 304 . 34 GLY CA C 44.5 . 1 305 . 34 GLY HA2 H 3.54 . 2 306 . 34 GLY HA3 H 3.54 . 2 307 . 35 ALA N N 120.2 . 1 308 . 35 ALA H H 8.63 . 1 309 . 35 ALA CA C 50.9 . 1 310 . 35 ALA HA H 5.10 . 1 311 . 35 ALA HB H 1.24 . 1 312 . 35 ALA CB C 23.1 . 1 313 . 36 MET N N 121.3 . 1 314 . 36 MET H H 8.71 . 1 315 . 36 MET CA C 54.9 . 1 316 . 36 MET HA H 5.60 . 1 317 . 36 MET CB C 35.4 . 1 318 . 36 MET HB2 H 2.32 . 1 319 . 36 MET HB3 H 2.32 . 1 320 . 36 MET CG C 32.5 . 1 321 . 36 MET HG2 H 2.42 . 2 322 . 36 MET HG3 H 2.37 . 2 323 . 37 GLY N N 114.8 . 1 324 . 37 GLY H H 10.07 . 1 325 . 37 GLY CA C 46.5 . 1 326 . 37 GLY HA2 H 4.07 . 2 327 . 37 GLY HA3 H 4.99 . 2 328 . 38 LEU N N 117.1 . 1 329 . 38 LEU H H 8.62 . 1 330 . 38 LEU CA C 52.0 . 1 331 . 38 LEU HA H 5.34 . 1 332 . 38 LEU CB C 44.9 . 1 333 . 38 LEU HB2 H 1.24 . 2 334 . 38 LEU HB3 H 1.54 . 2 335 . 38 LEU CG C 26.6 . 1 336 . 38 LEU HG H 0.78 . 1 337 . 38 LEU HD1 H 0.74 . 2 338 . 38 LEU HD2 H 0.73 . 2 339 . 38 LEU CD1 C 24.0 . 1 340 . 38 LEU CD2 C 24.0 . 1 341 . 39 VAL N N 127.1 . 1 342 . 39 VAL H H 10.06 . 1 343 . 39 VAL CA C 63.6 . 1 344 . 39 VAL HA H 4.43 . 1 345 . 39 VAL CB C 30.7 . 1 346 . 39 VAL HB H 2.75 . 1 347 . 39 VAL HG1 H 1.38 . 2 348 . 39 VAL HG2 H 1.30 . 2 349 . 39 VAL CG1 C 23.4 . 1 350 . 39 VAL CG2 C 22.2 . 1 351 . 40 ILE N N 115.4 . 1 352 . 40 ILE H H 8.96 . 1 353 . 40 ILE CA C 60.4 . 1 354 . 40 ILE HA H 4.97 . 1 355 . 40 ILE CB C 39.2 . 1 356 . 40 ILE HB H 2.21 . 1 357 . 40 ILE HG2 H 0.93 . 1 358 . 40 ILE CG2 C 19.0 . 1 359 . 40 ILE CG1 C 27.0 . 1 360 . 40 ILE HG12 H 1.06 . 2 361 . 40 ILE HG13 H 1.08 . 2 362 . 40 ILE HD1 H 0.55 . 1 363 . 40 ILE CD1 C 15.8 . 1 364 . 41 ASN N N 118.5 . 1 365 . 41 ASN H H 8.46 . 1 366 . 41 ASN CA C 52.2 . 1 367 . 41 ASN HA H 5.27 . 1 368 . 41 ASN CB C 40.6 . 1 369 . 41 ASN HB2 H 3.72 . 1 370 . 41 ASN HB3 H 3.72 . 1 371 . 42 LYS N N 120.7 . 1 372 . 42 LYS H H 9.65 . 1 373 . 42 LYS CA C 51.9 . 1 374 . 42 LYS HA H 4.95 . 1 375 . 42 LYS CB C 32.5 . 1 376 . 42 LYS HB2 H 1.73 . 2 377 . 42 LYS HB3 H 1.82 . 2 378 . 42 LYS CG C 23.9 . 1 379 . 42 LYS HG2 H 1.29 . 2 380 . 42 LYS HG3 H 1.19 . 2 381 . 42 LYS CD C 28.3 . 1 382 . 42 LYS HD2 H 1.43 . 2 383 . 42 LYS HD3 H 1.54 . 2 384 . 42 LYS CE C 42.0 . 1 385 . 42 LYS HE2 H 2.63 . 2 386 . 42 LYS HE3 H 2.69 . 2 387 . 43 PRO CD C 50.5 . 1 388 . 43 PRO CA C 63.7 . 1 389 . 43 PRO HA H 4.53 . 1 390 . 43 PRO CB C 34.7 . 1 391 . 43 PRO HB2 H 2.00 . 1 392 . 43 PRO HB3 H 2.00 . 1 393 . 43 PRO CG C 29.1 . 1 394 . 43 PRO HG2 H 1.96 . 1 395 . 43 PRO HG3 H 1.96 . 1 396 . 43 PRO HD2 H 3.60 . 1 397 . 43 PRO HD3 H 3.60 . 1 398 . 44 LEU N N 122.6 . 1 399 . 44 LEU H H 8.88 . 1 400 . 44 LEU CA C 55.3 . 1 401 . 44 LEU HA H 4.32 . 1 402 . 44 LEU CB C 44.7 . 1 403 . 44 LEU HB2 H 1.46 . 2 404 . 44 LEU HB3 H 1.52 . 2 405 . 44 LEU CG C 27.3 . 1 406 . 44 LEU HG H 1.63 . 1 407 . 44 LEU HD1 H 0.93 . 2 408 . 44 LEU HD2 H 0.91 . 2 409 . 44 LEU CD1 C 25.2 . 1 410 . 44 LEU CD2 C 25.2 . 1 411 . 45 GLY CA C 45.3 . 1 412 . 45 GLY HA2 H 3.79 . 2 413 . 45 GLY HA3 H 4.19 . 2 414 . 46 ILE N N 114.2 . 1 415 . 46 ILE H H 7.18 . 1 416 . 46 ILE CA C 59.2 . 1 417 . 46 ILE HA H 4.57 . 1 418 . 46 ILE CB C 42.2 . 1 419 . 46 ILE HB H 1.72 . 1 420 . 46 ILE HG2 H 0.87 . 1 421 . 46 ILE CG2 C 17.1 . 1 422 . 46 ILE CG1 C 26.2 . 1 423 . 46 ILE HG12 H 0.93 . 2 424 . 46 ILE HG13 H 1.33 . 2 425 . 46 ILE HD1 H 0.76 . 1 426 . 46 ILE CD1 C 13.4 . 1 427 . 47 GLU N N 122.0 . 1 428 . 47 GLU H H 8.62 . 1 429 . 47 GLU CA C 54.8 . 1 430 . 47 GLU HA H 5.23 . 1 431 . 47 GLU CB C 31.6 . 1 432 . 47 GLU HB2 H 2.07 . 2 433 . 47 GLU HB3 H 2.34 . 2 434 . 47 GLU CG C 36.9 . 1 435 . 47 GLU HG2 H 2.32 . 2 436 . 47 GLU HG3 H 2.28 . 2 437 . 48 VAL N N 122.7 . 1 438 . 48 VAL H H 9.03 . 1 439 . 48 VAL CA C 66.6 . 1 440 . 48 VAL HA H 3.38 . 1 441 . 48 VAL CB C 31.9 . 1 442 . 48 VAL HB H 2.15 . 1 443 . 48 VAL HG1 H 0.91 . 2 444 . 48 VAL HG2 H 1.12 . 2 445 . 48 VAL CG1 C 21.1 . 1 446 . 48 VAL CG2 C 24.0 . 1 447 . 49 ASN N N 116.0 . 1 448 . 49 ASN H H 8.81 . 1 449 . 49 ASN CA C 56.7 . 1 450 . 49 ASN HA H 4.29 . 1 451 . 49 ASN CB C 37.5 . 1 452 . 49 ASN HB2 H 2.82 . 2 453 . 49 ASN HB3 H 2.80 . 2 454 . 49 ASN ND2 N 112.4 . 1 455 . 49 ASN HD21 H 7.67 . 2 456 . 49 ASN HD22 H 6.99 . 2 457 . 50 SER N N 114.5 . 1 458 . 50 SER H H 7.61 . 1 459 . 50 SER CA C 61.2 . 1 460 . 50 SER HA H 4.34 . 1 461 . 50 SER CB C 62.7 . 1 462 . 50 SER HB2 H 4.07 . 2 463 . 50 SER HB3 H 4.01 . 2 464 . 51 LEU N N 122.3 . 1 465 . 51 LEU H H 7.67 . 1 466 . 51 LEU CA C 57.0 . 1 467 . 51 LEU HA H 4.08 . 1 468 . 51 LEU CB C 41.5 . 1 469 . 51 LEU HB2 H 1.82 . 2 470 . 51 LEU HB3 H 1.62 . 2 471 . 51 LEU CG C 26.7 . 1 472 . 51 LEU HG H 1.58 . 1 473 . 51 LEU HD1 H 0.81 . 2 474 . 51 LEU HD2 H 0.88 . 2 475 . 51 LEU CD1 C 24.4 . 1 476 . 51 LEU CD2 C 24.7 . 1 477 . 52 LEU N N 117.3 . 1 478 . 52 LEU H H 7.89 . 1 479 . 52 LEU CA C 57.2 . 1 480 . 52 LEU HA H 3.92 . 1 481 . 52 LEU CB C 40.5 . 1 482 . 52 LEU HB2 H 1.80 . 2 483 . 52 LEU HB3 H 1.41 . 2 484 . 52 LEU CG C 26.6 . 1 485 . 52 LEU HG H 1.74 . 1 486 . 52 LEU HD1 H 0.65 . 2 487 . 52 LEU HD2 H 0.79 . 2 488 . 52 LEU CD1 C 22.7 . 1 489 . 52 LEU CD2 C 25.3 . 1 490 . 53 GLU N N 118.3 . 1 491 . 53 GLU H H 7.85 . 1 492 . 53 GLU CA C 58.9 . 1 493 . 53 GLU HA H 4.10 . 1 494 . 53 GLU CB C 29.5 . 1 495 . 53 GLU HB2 H 2.11 . 1 496 . 53 GLU HB3 H 2.11 . 1 497 . 53 GLU CG C 36.2 . 1 498 . 53 GLU HG2 H 2.40 . 2 499 . 53 GLU HG3 H 2.22 . 2 500 . 54 GLN N N 119.3 . 1 501 . 54 GLN H H 8.00 . 1 502 . 54 GLN CA C 57.3 . 1 503 . 54 GLN HA H 3.40 . 1 504 . 54 GLN CB C 27.6 . 1 505 . 54 GLN HB2 H 1.94 . 2 506 . 54 GLN HB3 H 1.91 . 2 507 . 54 GLN CG C 33.6 . 1 508 . 54 GLN HG2 H 2.27 . 2 509 . 54 GLN HG3 H 2.17 . 2 510 . 55 MET N N 120.1 . 1 511 . 55 MET H H 9.08 . 1 512 . 55 MET CA C 54.8 . 1 513 . 55 MET HA H 3.91 . 1 514 . 55 MET CB C 37.4 . 1 515 . 55 MET HB2 H 2.15 . 2 516 . 55 MET HB3 H 1.90 . 2 517 . 55 MET CG C 31.9 . 1 518 . 55 MET HG2 H 2.37 . 2 519 . 55 MET HG3 H 2.34 . 2 520 . 56 ASP N N 114.6 . 1 521 . 56 ASP H H 7.42 . 1 522 . 56 ASP CA C 55.4 . 1 523 . 56 ASP HA H 4.46 . 1 524 . 56 ASP CB C 39.6 . 1 525 . 56 ASP HB2 H 2.82 . 2 526 . 56 ASP HB3 H 3.07 . 2 527 . 62 VAL CA C 58.7 . 1 528 . 62 VAL HA H 3.72 . 1 529 . 62 VAL CB C 46.0 . 1 530 . 62 VAL HB H 2.27 . 1 531 . 62 VAL HG1 H 0.52 . 2 532 . 62 VAL HG2 H 0.65 . 2 533 . 62 VAL CG1 C 19.9 . 1 534 . 62 VAL CG2 C 20.7 . 1 535 . 63 SER N N 117.7 . 1 536 . 63 SER H H 8.73 . 1 537 . 63 SER CA C 57.3 . 1 538 . 63 SER HA H 4.14 . 1 539 . 63 SER CB C 63.9 . 1 540 . 63 SER HB2 H 4.06 . 1 541 . 63 SER HB3 H 4.06 . 1 542 . 65 ASP CA C 54.8 . 1 543 . 65 ASP HA H 4.35 . 1 544 . 65 ASP CB C 39.6 . 1 545 . 65 ASP HB2 H 2.93 . 2 546 . 65 ASP HB3 H 2.52 . 2 547 . 66 LEU N N 119.7 . 1 548 . 66 LEU H H 7.81 . 1 549 . 66 LEU CA C 52.1 . 1 550 . 66 LEU HA H 4.63 . 1 551 . 66 LEU CB C 42.0 . 1 552 . 66 LEU HB2 H 1.46 . 2 553 . 66 LEU HB3 H 1.35 . 2 554 . 66 LEU CG C 26.7 . 1 555 . 66 LEU HG H 1.56 . 1 556 . 66 LEU HD1 H 0.83 . 2 557 . 66 LEU HD2 H 0.85 . 2 558 . 66 LEU CD1 C 26.1 . 1 559 . 66 LEU CD2 C 23.0 . 1 560 . 67 ALA HB H 1.92 . 1 561 . 67 ALA CB C 19.1 . 1 562 . 69 GLY CA C 45.8 . 1 563 . 69 GLY HA2 H 3.49 . 2 564 . 69 GLY HA3 H 4.16 . 2 565 . 70 SER N N 113.8 . 1 566 . 70 SER H H 7.80 . 1 567 . 70 SER CA C 60.0 . 1 568 . 70 SER HA H 4.38 . 1 569 . 70 SER CB C 63.8 . 1 570 . 70 SER HB2 H 4.07 . 2 571 . 70 SER HB3 H 4.15 . 2 572 . 71 GLN N N 119.7 . 1 573 . 71 GLN H H 8.03 . 1 574 . 71 GLN CA C 55.6 . 1 575 . 71 GLN HA H 4.42 . 1 576 . 71 GLN CB C 28.6 . 1 577 . 71 GLN HB2 H 2.03 . 2 578 . 71 GLN HB3 H 2.04 . 2 579 . 71 GLN CG C 33.3 . 1 580 . 71 GLN HG2 H 2.46 . 1 581 . 71 GLN HG3 H 2.46 . 1 582 . 72 VAL N N 125.5 . 1 583 . 72 VAL H H 8.65 . 1 584 . 72 VAL CA C 63.2 . 1 585 . 72 VAL HA H 4.07 . 1 586 . 72 VAL CB C 31.2 . 1 587 . 72 VAL HB H 1.95 . 1 588 . 72 VAL HG1 H 0.98 . 2 589 . 72 VAL HG2 H 0.84 . 2 590 . 72 VAL CG1 C 22.4 . 1 591 . 72 VAL CG2 C 22.9 . 1 592 . 73 LEU N N 128.1 . 1 593 . 73 LEU H H 9.49 . 1 594 . 73 LEU CA C 54.4 . 1 595 . 73 LEU HA H 4.53 . 1 596 . 73 LEU CB C 41.1 . 1 597 . 73 LEU HB2 H 1.62 . 2 598 . 73 LEU HB3 H 2.20 . 2 599 . 73 LEU CG C 26.6 . 1 600 . 73 LEU HG H 1.99 . 1 601 . 73 LEU HD1 H 1.04 . 2 602 . 73 LEU HD2 H 0.39 . 2 603 . 73 LEU CD1 C 26.2 . 1 604 . 73 LEU CD2 C 21.8 . 1 605 . 74 MET N N 121.3 . 1 606 . 74 MET H H 8.62 . 1 607 . 74 MET CA C 56.1 . 1 608 . 74 MET HA H 4.73 . 1 609 . 74 MET CB C 31.7 . 1 610 . 74 MET HB2 H 1.69 . 2 611 . 74 MET HB3 H 1.85 . 2 612 . 74 MET CG C 31.9 . 1 613 . 74 MET HG2 H 2.47 . 2 614 . 74 MET HG3 H 2.69 . 2 615 . 74 MET HE H 1.92 . 1 616 . 74 MET CE C 45.3 . 1 617 . 75 GLY N N 115.4 . 1 618 . 75 GLY H H 9.34 . 1 619 . 75 GLY CA C 46.3 . 1 620 . 75 GLY HA2 H 4.08 . 2 621 . 75 GLY HA3 H 4.44 . 2 622 . 76 GLY N N 102.5 . 1 623 . 76 GLY H H 7.24 . 1 624 . 76 GLY CA C 43.8 . 1 625 . 76 GLY HA2 H 3.45 . 2 626 . 76 GLY HA3 H 4.18 . 2 627 . 77 PRO CD C 50.2 . 1 628 . 77 PRO CA C 63.3 . 1 629 . 77 PRO HA H 4.08 . 1 630 . 77 PRO CB C 31.8 . 1 631 . 77 PRO HB2 H 2.86 . 1 632 . 77 PRO HB3 H 2.86 . 1 633 . 77 PRO CG C 27.0 . 1 634 . 77 PRO HG2 H 1.17 . 2 635 . 77 PRO HG3 H 1.53 . 2 636 . 77 PRO HD2 H 3.55 . 2 637 . 77 PRO HD3 H 3.76 . 2 638 . 78 VAL N N 122.4 . 1 639 . 78 VAL H H 8.32 . 1 640 . 78 VAL CA C 61.9 . 1 641 . 78 VAL HA H 4.16 . 1 642 . 78 VAL CB C 31.3 . 1 643 . 78 VAL HB H 1.70 . 1 644 . 78 VAL HG1 H 0.50 . 2 645 . 78 VAL HG2 H 0.68 . 2 646 . 78 VAL CG1 C 21.0 . 1 647 . 78 VAL CG2 C 23.0 . 1 648 . 82 ARG CA C 57.1 . 1 649 . 82 ARG HA H 4.26 . 1 650 . 82 ARG CB C 32.0 . 1 651 . 82 ARG HB2 H 1.75 . 2 652 . 82 ARG HB3 H 1.74 . 2 653 . 82 ARG CG C 27.2 . 1 654 . 82 ARG HG2 H 1.52 . 1 655 . 82 ARG HG3 H 1.52 . 1 656 . 82 ARG CD C 43.0 . 1 657 . 82 ARG HD2 H 3.08 . 1 658 . 82 ARG HD3 H 3.08 . 1 659 . 83 GLY N N 107.6 . 1 660 . 83 GLY H H 8.37 . 1 661 . 83 GLY CA C 45.7 . 1 662 . 83 GLY HA2 H 3.10 . 2 663 . 83 GLY HA3 H 3.10 . 2 664 . 84 PHE N N 119.9 . 1 665 . 84 PHE H H 9.47 . 1 666 . 84 PHE CA C 57.3 . 1 667 . 84 PHE HA H 4.42 . 1 668 . 84 PHE CB C 43.3 . 1 669 . 84 PHE HB2 H 2.86 . 2 670 . 84 PHE HB3 H 2.88 . 2 671 . 84 PHE HD1 H 7.08 . 1 672 . 84 PHE HD2 H 7.08 . 1 673 . 84 PHE HE1 H 7.27 . 1 674 . 84 PHE HE2 H 7.27 . 1 675 . 84 PHE CD1 C 130.8 . 1 676 . 84 PHE CE1 C 130.6 . 1 677 . 84 PHE CZ C 129.2 . 1 678 . 84 PHE HZ H 7.03 . 1 679 . 85 VAL N N 119.7 . 1 680 . 85 VAL H H 8.18 . 1 681 . 85 VAL CA C 60.7 . 1 682 . 85 VAL HA H 5.38 . 1 683 . 85 VAL CB C 33.0 . 1 684 . 85 VAL HB H 2.12 . 1 685 . 85 VAL HG1 H 0.88 . 2 686 . 85 VAL HG2 H 0.84 . 2 687 . 85 VAL CG1 C 20.9 . 1 688 . 85 VAL CG2 C 22.0 . 1 689 . 86 LEU N N 132.0 . 1 690 . 86 LEU H H 8.84 . 1 691 . 86 LEU CA C 53.0 . 1 692 . 86 LEU HA H 5.65 . 1 693 . 86 LEU CB C 44.5 . 1 694 . 86 LEU HB2 H 1.23 . 2 695 . 86 LEU HB3 H 1.85 . 2 696 . 86 LEU CG C 26.7 . 1 697 . 86 LEU HG H 0.50 . 1 698 . 86 LEU HD1 H 0.93 . 2 699 . 86 LEU HD2 H 0.71 . 2 700 . 86 LEU CD1 C 26.7 . 1 701 . 86 LEU CD2 C 25.2 . 1 702 . 87 HIS N N 120.7 . 1 703 . 87 HIS H H 9.53 . 1 704 . 87 HIS CA C 54.1 . 1 705 . 87 HIS HA H 5.58 . 1 706 . 87 HIS CB C 33.0 . 1 707 . 87 HIS HB2 H 2.71 . 1 708 . 87 HIS HB3 H 2.71 . 1 709 . 87 HIS CD2 C 119.7 . 1 710 . 87 HIS HD2 H 6.95 . 1 711 . 88 THR N N 111.9 . 1 712 . 88 THR H H 8.44 . 1 713 . 88 THR CA C 62.5 . 1 714 . 88 THR HA H 4.46 . 1 715 . 88 THR CB C 69.2 . 1 716 . 88 THR HB H 4.81 . 1 717 . 88 THR HG2 H 1.25 . 1 718 . 88 THR CG2 C 22.7 . 1 719 . 89 SER N N 120.2 . 1 720 . 89 SER H H 8.30 . 1 721 . 89 SER CA C 60.8 . 1 722 . 89 SER HA H 4.09 . 1 723 . 89 SER CB C 62.9 . 1 724 . 89 SER HB2 H 3.68 . 2 725 . 89 SER HB3 H 3.55 . 2 726 . 90 GLN N N 122.4 . 1 727 . 90 GLN H H 8.12 . 1 728 . 90 GLN CA C 53.6 . 1 729 . 90 GLN HA H 4.60 . 1 730 . 90 GLN CB C 36.5 . 1 731 . 90 GLN HB2 H 2.07 . 2 732 . 90 GLN HB3 H 1.78 . 2 733 . 90 GLN CG C 34.5 . 1 734 . 90 GLN HG2 H 2.27 . 2 735 . 90 GLN HG3 H 2.43 . 2 736 . 92 TYR CA C 57.3 . 1 737 . 92 TYR HA H 4.44 . 1 738 . 92 TYR CB C 37.4 . 1 739 . 92 TYR HB2 H 2.03 . 1 740 . 92 TYR HB3 H 2.03 . 1 741 . 92 TYR HD1 H 6.49 . 1 742 . 92 TYR HD2 H 6.49 . 1 743 . 92 TYR HE1 H 6.70 . 1 744 . 92 TYR HE2 H 6.70 . 1 745 . 92 TYR CD1 C 131.4 . 1 746 . 92 TYR CE1 C 118.3 . 1 747 . 93 TRP N N 119.7 . 1 748 . 93 TRP H H 8.29 . 1 749 . 93 TRP CA C 54.5 . 1 750 . 93 TRP HA H 5.32 . 1 751 . 93 TRP CB C 31.1 . 1 752 . 93 TRP HB2 H 3.68 . 2 753 . 93 TRP HB3 H 3.31 . 2 754 . 93 TRP CD1 C 126.0 . 1 755 . 93 TRP CE3 C 120.5 . 1 756 . 93 TRP NE1 N 128.7 . 1 757 . 93 TRP HD1 H 7.04 . 1 758 . 93 TRP HE3 H 7.27 . 1 759 . 93 TRP CZ3 C 120.5 . 1 760 . 93 TRP CZ2 C 114.1 . 1 761 . 93 TRP HE1 H 10.09 . 1 762 . 93 TRP HZ3 H 6.69 . 1 763 . 93 TRP CH2 C 124.0 . 1 764 . 93 TRP HZ2 H 7.55 . 1 765 . 93 TRP HH2 H 6.65 . 1 766 . 94 ALA N N 125.0 . 1 767 . 94 ALA H H 10.38 . 1 768 . 94 ALA CA C 55.1 . 1 769 . 94 ALA HA H 4.18 . 1 770 . 94 ALA HB H 1.46 . 1 771 . 94 ALA CB C 19.1 . 1 772 . 95 ASN N N 115.3 . 1 773 . 95 ASN H H 8.39 . 1 774 . 95 ASN CA C 52.5 . 1 775 . 95 ASN HA H 5.19 . 1 776 . 95 ASN CB C 39.9 . 1 777 . 95 ASN HB2 H 2.93 . 2 778 . 95 ASN HB3 H 2.53 . 2 779 . 95 ASN ND2 N 115.4 . 1 780 . 95 ASN HD21 H 7.67 . 1 781 . 95 ASN HD22 H 7.67 . 1 782 . 96 SER N N 119.5 . 1 783 . 96 SER H H 8.64 . 1 784 . 96 SER CA C 58.4 . 1 785 . 96 SER HA H 5.77 . 1 786 . 96 SER CB C 66.5 . 1 787 . 96 SER HB2 H 3.50 . 2 788 . 96 SER HB3 H 4.05 . 2 789 . 97 THR N N 119.8 . 1 790 . 97 THR H H 9.04 . 1 791 . 97 THR CA C 61.2 . 1 792 . 97 THR HA H 4.56 . 1 793 . 97 THR CB C 71.4 . 1 794 . 97 THR HB H 3.96 . 1 795 . 97 THR HG2 H 1.24 . 1 796 . 97 THR CG2 C 21.1 . 1 797 . 98 GLU CA C 57.4 . 1 798 . 98 GLU HA H 4.32 . 1 799 . 98 GLU CB C 29.6 . 1 800 . 98 GLU HB2 H 1.62 . 2 801 . 98 GLU HB3 H 1.85 . 2 802 . 98 GLU CG C 35.7 . 1 803 . 98 GLU HG2 H 2.29 . 2 804 . 98 GLU HG3 H 2.24 . 2 805 . 99 LEU N N 125.2 . 1 806 . 99 LEU H H 8.57 . 1 807 . 99 LEU CA C 54.6 . 1 808 . 99 LEU HA H 4.53 . 1 809 . 99 LEU CB C 43.2 . 1 810 . 99 LEU HB2 H 1.63 . 2 811 . 99 LEU HB3 H 1.85 . 2 812 . 99 LEU CG C 27.1 . 1 813 . 99 LEU HG H 1.67 . 1 814 . 99 LEU HD1 H 0.94 . 2 815 . 99 LEU HD2 H 0.96 . 2 816 . 99 LEU CD1 C 25.2 . 1 817 . 99 LEU CD2 C 22.9 . 1 818 . 100 GLY N N 106.7 . 1 819 . 100 GLY H H 7.89 . 1 820 . 100 GLY CA C 44.3 . 1 821 . 100 GLY HA2 H 3.85 . 2 822 . 100 GLY HA3 H 4.27 . 2 823 . 102 GLY CA C 45.7 . 1 824 . 102 GLY HA2 H 3.78 . 2 825 . 102 GLY HA3 H 4.03 . 2 826 . 103 LEU N N 120.5 . 1 827 . 103 LEU H H 7.71 . 1 828 . 103 LEU CA C 53.4 . 1 829 . 103 LEU HA H 4.87 . 1 830 . 103 LEU CB C 45.0 . 1 831 . 103 LEU HB2 H 1.08 . 2 832 . 103 LEU HB3 H 1.93 . 2 833 . 103 LEU CG C 26.1 . 1 834 . 103 LEU HG H 1.47 . 1 835 . 103 LEU HD1 H 0.41 . 1 836 . 103 LEU HD2 H 0.41 . 1 837 . 103 LEU CD1 C 25.0 . 1 838 . 103 LEU CD2 C 22.6 . 1 839 . 104 MET N N 121.5 . 1 840 . 104 MET H H 8.77 . 1 841 . 104 MET CA C 54.3 . 1 842 . 104 MET HA H 4.92 . 1 843 . 104 MET CB C 38.9 . 1 844 . 104 MET HB2 H 1.15 . 2 845 . 104 MET HB3 H 1.54 . 2 846 . 104 MET CG C 32.6 . 1 847 . 104 MET HG2 H 2.28 . 2 848 . 104 MET HG3 H 2.14 . 2 849 . 104 MET HE H 2.08 . 1 850 . 104 MET CE C 19.0 . 1 851 . 105 LEU N N 122.9 . 1 852 . 105 LEU H H 8.54 . 1 853 . 105 LEU CA C 52.8 . 1 854 . 105 LEU HA H 5.52 . 1 855 . 105 LEU CB C 45.6 . 1 856 . 105 LEU HB2 H 1.46 . 2 857 . 105 LEU HB3 H 2.02 . 2 858 . 105 LEU CG C 28.0 . 1 859 . 105 LEU HG H 1.00 . 1 860 . 105 LEU HD1 H 1.01 . 2 861 . 105 LEU HD2 H 1.13 . 2 862 . 105 LEU CD1 C 26.0 . 1 863 . 105 LEU CD2 C 24.1 . 1 864 . 106 THR N N 128.4 . 1 865 . 106 THR H H 10.16 . 1 866 . 106 THR CA C 62.1 . 1 867 . 106 THR HA H 5.78 . 1 868 . 106 THR CB C 70.4 . 1 869 . 106 THR HB H 4.08 . 1 870 . 106 THR HG2 H 1.41 . 1 871 . 106 THR CG2 C 24.0 . 1 872 . 107 THR N N 114.1 . 1 873 . 107 THR H H 8.79 . 1 874 . 107 THR CA C 62.1 . 1 875 . 107 THR HA H 5.75 . 1 876 . 107 THR CB C 69.1 . 1 877 . 107 THR HB H 4.57 . 1 878 . 107 THR HG2 H 1.20 . 1 879 . 107 THR CG2 C 21.9 . 1 880 . 108 SER N N 115.4 . 1 881 . 108 SER H H 7.68 . 1 882 . 108 SER CA C 56.5 . 1 883 . 108 SER HA H 4.75 . 1 884 . 108 SER CB C 62.7 . 1 885 . 108 SER HB2 H 4.26 . 2 886 . 108 SER HB3 H 4.10 . 2 887 . 109 ARG CA C 57.7 . 1 888 . 109 ARG HA H 3.96 . 1 889 . 109 ARG CB C 30.6 . 1 890 . 109 ARG HB2 H 1.79 . 2 891 . 109 ARG HB3 H 1.82 . 2 892 . 109 ARG CG C 27.2 . 1 893 . 109 ARG HG2 H 1.69 . 2 894 . 109 ARG HG3 H 1.59 . 2 895 . 109 ARG CD C 43.0 . 1 896 . 109 ARG HD2 H 3.07 . 1 897 . 109 ARG HD3 H 3.07 . 1 898 . 110 ASP N N 121.0 . 1 899 . 110 ASP H H 8.02 . 1 900 . 110 ASP CA C 55.9 . 1 901 . 110 ASP HA H 3.90 . 1 902 . 110 ASP CB C 38.1 . 1 903 . 110 ASP HB2 H 3.01 . 2 904 . 110 ASP HB3 H 2.81 . 2 905 . 111 VAL N N 122.9 . 1 906 . 111 VAL H H 7.80 . 1 907 . 111 VAL CA C 62.8 . 1 908 . 111 VAL HA H 4.07 . 1 909 . 111 VAL CB C 29.9 . 1 910 . 111 VAL HB H 0.08 . 1 911 . 111 VAL HG1 H 0.49 . 2 912 . 111 VAL HG2 H -0.24 . 2 913 . 111 VAL CG1 C 19.8 . 1 914 . 111 VAL CG2 C 20.4 . 1 915 . 112 LEU N N 119.4 . 1 916 . 112 LEU H H 6.47 . 1 917 . 112 LEU CA C 56.8 . 1 918 . 112 LEU HA H 3.65 . 1 919 . 112 LEU CB C 41.2 . 1 920 . 112 LEU HB2 H 1.74 . 2 921 . 112 LEU HB3 H 1.23 . 2 922 . 112 LEU CG C 26.6 . 1 923 . 112 LEU HG H 1.38 . 1 924 . 112 LEU HD1 H 0.69 . 2 925 . 112 LEU HD2 H 0.56 . 2 926 . 112 LEU CD1 C 25.3 . 1 927 . 112 LEU CD2 C 23.8 . 1 928 . 113 THR N N 107.3 . 1 929 . 113 THR H H 7.26 . 1 930 . 113 THR CA C 63.4 . 1 931 . 113 THR HA H 3.92 . 1 932 . 113 THR CB C 68.7 . 1 933 . 113 THR HB H 4.25 . 1 934 . 113 THR HG2 H 1.18 . 1 935 . 113 THR CG2 C 22.0 . 1 936 . 114 ALA N N 120.2 . 1 937 . 114 ALA H H 7.01 . 1 938 . 114 ALA CA C 51.4 . 1 939 . 114 ALA HA H 4.17 . 1 940 . 114 ALA HB H 1.22 . 1 941 . 114 ALA CB C 21.0 . 1 942 . 115 ILE N N 123.3 . 1 943 . 115 ILE H H 7.07 . 1 944 . 115 ILE CA C 63.7 . 1 945 . 115 ILE HA H 3.48 . 1 946 . 115 ILE CB C 36.4 . 1 947 . 115 ILE HB H 1.60 . 1 948 . 115 ILE HG2 H 0.53 . 1 949 . 115 ILE CG2 C 18.0 . 1 950 . 115 ILE CG1 C 27.6 . 1 951 . 115 ILE HG12 H 1.30 . 2 952 . 115 ILE HG13 H 0.32 . 2 953 . 115 ILE HD1 H 0.14 . 1 954 . 115 ILE CD1 C 12.7 . 1 955 . 116 GLY CA C 45.3 . 1 956 . 116 GLY HA2 H 3.75 . 2 957 . 116 GLY HA3 H 4.08 . 2 958 . 117 SER N N 116.0 . 1 959 . 117 SER H H 8.05 . 1 960 . 117 SER CA C 57.3 . 1 961 . 117 SER HA H 4.82 . 1 962 . 117 SER CB C 66.9 . 1 963 . 117 SER HB2 H 4.26 . 2 964 . 117 SER HB3 H 3.83 . 2 965 . 119 ARG CA C 55.3 . 1 966 . 119 ARG HA H 4.06 . 1 967 . 119 ARG CB C 30.7 . 1 968 . 119 ARG HB2 H 1.48 . 1 969 . 119 ARG HB3 H 1.48 . 1 970 . 119 ARG CG C 27.3 . 1 971 . 119 ARG HG2 H 1.52 . 1 972 . 119 ARG HG3 H 1.52 . 1 973 . 119 ARG CD C 43.0 . 1 974 . 119 ARG HD2 H 3.08 . 1 975 . 119 ARG HD3 H 3.08 . 1 976 . 120 SER N N 114.2 . 1 977 . 120 SER H H 7.14 . 1 978 . 120 SER CA C 56.8 . 1 979 . 120 SER HA H 4.43 . 1 980 . 120 SER CB C 63.7 . 1 981 . 120 SER HB2 H 3.85 . 2 982 . 120 SER HB3 H 3.92 . 2 983 . 121 PRO CD C 50.2 . 1 984 . 121 PRO CA C 62.8 . 1 985 . 121 PRO HA H 4.56 . 1 986 . 121 PRO CB C 32.0 . 1 987 . 121 PRO HB2 H 2.00 . 1 988 . 121 PRO HB3 H 2.00 . 1 989 . 121 PRO CG C 27.2 . 1 990 . 121 PRO HG2 H 1.52 . 1 991 . 121 PRO HG3 H 1.52 . 1 992 . 121 PRO HD2 H 3.81 . 2 993 . 121 PRO HD3 H 3.60 . 2 994 . 122 ASP N N 121.5 . 1 995 . 122 ASP H H 8.16 . 1 996 . 122 ASP CA C 57.6 . 1 997 . 122 ASP HA H 4.20 . 1 998 . 122 ASP CB C 40.7 . 1 999 . 122 ASP HB2 H 2.66 . 2 1000 . 122 ASP HB3 H 2.76 . 2 1001 . 123 LYS N N 113.4 . 1 1002 . 123 LYS H H 7.55 . 1 1003 . 123 LYS CA C 53.8 . 1 1004 . 123 LYS HA H 4.26 . 1 1005 . 123 LYS CB C 34.3 . 1 1006 . 123 LYS HB2 H -0.01 . 2 1007 . 123 LYS HB3 H 0.62 . 2 1008 . 123 LYS CG C 24.4 . 1 1009 . 123 LYS HG2 H 1.05 . 1 1010 . 123 LYS HG3 H 1.05 . 1 1011 . 123 LYS CD C 29.1 . 1 1012 . 123 LYS HD2 H 1.51 . 2 1013 . 123 LYS HD3 H 1.26 . 2 1014 . 123 LYS CE C 42.2 . 1 1015 . 123 LYS HE2 H 2.84 . 1 1016 . 123 LYS HE3 H 2.84 . 1 1017 . 124 PHE N N 114.8 . 1 1018 . 124 PHE H H 7.71 . 1 1019 . 124 PHE CA C 56.6 . 1 1020 . 124 PHE HA H 5.63 . 1 1021 . 124 PHE CB C 41.9 . 1 1022 . 124 PHE HB2 H 2.96 . 2 1023 . 124 PHE HB3 H 2.67 . 2 1024 . 124 PHE HD1 H 6.77 . 1 1025 . 124 PHE HD2 H 6.77 . 1 1026 . 124 PHE HE1 H 7.26 . 1 1027 . 124 PHE HE2 H 7.26 . 1 1028 . 124 PHE CD1 C 131.2 . 1 1029 . 124 PHE CE1 C 130.2 . 1 1030 . 124 PHE CZ C 129.6 . 1 1031 . 124 PHE HZ H 7.01 . 1 1032 . 125 LEU N N 118.8 . 1 1033 . 125 LEU H H 9.26 . 1 1034 . 125 LEU CA C 54.7 . 1 1035 . 125 LEU HA H 4.85 . 1 1036 . 125 LEU CB C 45.4 . 1 1037 . 125 LEU HB2 H 2.00 . 2 1038 . 125 LEU HB3 H 1.98 . 2 1039 . 125 LEU CG C 26.0 . 1 1040 . 125 LEU HG H 0.93 . 1 1041 . 125 LEU HD1 H 0.94 . 2 1042 . 125 LEU HD2 H 2.08 . 2 1043 . 125 LEU CD1 C 25.2 . 1 1044 . 125 LEU CD2 C 26.1 . 1 1045 . 126 VAL N N 124.3 . 1 1046 . 126 VAL H H 9.65 . 1 1047 . 126 VAL CA C 61.2 . 1 1048 . 126 VAL HA H 4.89 . 1 1049 . 126 VAL CB C 33.3 . 1 1050 . 126 VAL HB H 2.11 . 1 1051 . 126 VAL HG1 H 1.04 . 2 1052 . 126 VAL HG2 H 0.88 . 2 1053 . 126 VAL CG1 C 21.0 . 1 1054 . 126 VAL CG2 C 21.2 . 1 1055 . 127 ALA N N 129.0 . 1 1056 . 127 ALA H H 9.42 . 1 1057 . 127 ALA CA C 49.4 . 1 1058 . 127 ALA HA H 5.60 . 1 1059 . 127 ALA HB H 1.41 . 1 1060 . 127 ALA CB C 23.3 . 1 1061 . 128 LEU N N 119.8 . 1 1062 . 128 LEU H H 8.75 . 1 1063 . 128 LEU CA C 53.5 . 1 1064 . 128 LEU HA H 5.49 . 1 1065 . 128 LEU CB C 42.6 . 1 1066 . 128 LEU HB2 H 1.69 . 2 1067 . 128 LEU HB3 H 1.79 . 2 1068 . 128 LEU CG C 26.8 . 1 1069 . 128 LEU HG H 1.49 . 1 1070 . 128 LEU HD1 H 0.70 . 2 1071 . 128 LEU HD2 H 0.81 . 2 1072 . 128 LEU CD1 C 22.4 . 1 1073 . 128 LEU CD2 C 25.2 . 1 1074 . 129 GLY N N 113.3 . 1 1075 . 129 GLY H H 8.79 . 1 1076 . 129 GLY CA C 44.8 . 1 1077 . 129 GLY HA2 H 4.11 . 2 1078 . 129 GLY HA3 H 4.20 . 2 1079 . 130 TYR N N 108.0 . 1 1080 . 130 TYR H H 8.10 . 1 1081 . 130 TYR CA C 55.4 . 1 1082 . 130 TYR HA H 4.74 . 1 1083 . 130 TYR CB C 40.9 . 1 1084 . 130 TYR HB2 H 1.96 . 2 1085 . 130 TYR HB3 H 2.84 . 2 1086 . 130 TYR HD1 H 6.90 . 1 1087 . 130 TYR HD2 H 6.90 . 1 1088 . 130 TYR HE1 H 6.63 . 1 1089 . 130 TYR HE2 H 6.63 . 1 1090 . 130 TYR CD1 C 134.0 . 1 1091 . 130 TYR CE1 C 116.0 . 1 1092 . 131 ALA N N 122.0 . 1 1093 . 131 ALA H H 8.89 . 1 1094 . 131 ALA CA C 49.8 . 1 1095 . 131 ALA HA H 4.72 . 1 1096 . 131 ALA HB H 1.12 . 1 1097 . 131 ALA CB C 20.9 . 1 1098 . 132 GLY N N 109.1 . 1 1099 . 132 GLY H H 7.99 . 1 1100 . 132 GLY CA C 44.1 . 1 1101 . 132 GLY HA2 H 3.56 . 2 1102 . 132 GLY HA3 H 3.60 . 2 1103 . 133 TRP CA C 61.8 . 1 1104 . 133 TRP HA H 3.98 . 1 1105 . 133 TRP CB C 31.1 . 1 1106 . 133 TRP HB2 H 2.25 . 1 1107 . 133 TRP HB3 H 2.25 . 1 1108 . 133 TRP CD1 C 125.4 . 1 1109 . 133 TRP CE3 C 120.0 . 1 1110 . 133 TRP NE1 N 132.3 . 1 1111 . 133 TRP HD1 H 6.54 . 1 1112 . 133 TRP HE3 H 7.11 . 1 1113 . 133 TRP CZ3 C 120.0 . 1 1114 . 133 TRP CZ2 C 113.0 . 1 1115 . 133 TRP HE1 H 11.04 . 1 1116 . 133 TRP HZ3 H 6.25 . 1 1117 . 133 TRP CH2 C 122.7 . 1 1118 . 133 TRP HZ2 H 6.41 . 1 1119 . 133 TRP HH2 H 6.28 . 1 1120 . 134 SER N N 117.4 . 1 1121 . 134 SER H H 8.71 . 1 1122 . 134 SER CA C 58.5 . 1 1123 . 134 SER HA H 4.13 . 1 1124 . 134 SER CB C 61.9 . 1 1125 . 134 SER HB2 H 3.77 . 1 1126 . 134 SER HB3 H 3.77 . 1 1127 . 135 LYS N N 116.2 . 1 1128 . 135 LYS H H 8.50 . 1 1129 . 135 LYS CA C 58.4 . 1 1130 . 135 LYS HA H 3.82 . 1 1131 . 135 LYS CB C 28.1 . 1 1132 . 135 LYS HB2 H 2.25 . 2 1133 . 135 LYS HB3 H 2.22 . 2 1134 . 135 LYS CG C 23.8 . 1 1135 . 135 LYS HG2 H 1.86 . 1 1136 . 135 LYS HG3 H 1.86 . 1 1137 . 135 LYS CD C 30.5 . 1 1138 . 135 LYS HD2 H 1.75 . 1 1139 . 135 LYS HD3 H 1.75 . 1 1140 . 136 ASN N N 113.4 . 1 1141 . 136 ASN H H 8.78 . 1 1142 . 136 ASN CA C 53.0 . 1 1143 . 136 ASN HA H 4.49 . 1 1144 . 136 ASN CB C 39.8 . 1 1145 . 136 ASN HB2 H 2.77 . 2 1146 . 136 ASN HB3 H 2.54 . 2 1147 . 137 GLN N N 122.4 . 1 1148 . 137 GLN H H 8.29 . 1 1149 . 137 GLN CA C 62.3 . 1 1150 . 137 GLN HA H 4.29 . 1 1151 . 137 GLN CB C 31.9 . 1 1152 . 137 GLN HB2 H 1.97 . 2 1153 . 137 GLN HB3 H 1.75 . 2 1154 . 137 GLN CG C 33.6 . 1 1155 . 137 GLN HG2 H 2.47 . 2 1156 . 137 GLN HG3 H 2.21 . 2 1157 . 139 GLU CA C 61.7 . 1 1158 . 139 GLU HA H 4.19 . 1 1159 . 139 GLU CB C 61.8 . 1 1160 . 139 GLU HB2 H 2.22 . 1 1161 . 139 GLU HB3 H 2.22 . 1 1162 . 139 GLU CG C 35.9 . 1 1163 . 139 GLU HG2 H 2.41 . 1 1164 . 139 GLU HG3 H 2.41 . 1 1165 . 140 GLN N N 120.0 . 1 1166 . 140 GLN H H 7.70 . 1 1167 . 140 GLN CA C 58.3 . 1 1168 . 140 GLN HA H 4.01 . 1 1169 . 140 GLN CB C 28.3 . 1 1170 . 140 GLN HB2 H 2.28 . 2 1171 . 140 GLN HB3 H 2.30 . 2 1172 . 140 GLN CG C 33.6 . 1 1173 . 140 GLN HG2 H 2.49 . 2 1174 . 140 GLN HG3 H 2.41 . 2 1175 . 140 GLN NE2 N 114.5 . 1 1176 . 140 GLN HE21 H 7.66 . 2 1177 . 140 GLN HE22 H 6.84 . 2 1178 . 141 GLU N N 120.1 . 1 1179 . 141 GLU H H 8.06 . 1 1180 . 141 GLU CA C 59.3 . 1 1181 . 141 GLU HA H 4.24 . 1 1182 . 141 GLU CB C 33.7 . 1 1183 . 141 GLU HB2 H 2.27 . 2 1184 . 141 GLU HB3 H 2.31 . 2 1185 . 141 GLU CG C 33.7 . 1 1186 . 141 GLU HG2 H 2.46 . 1 1187 . 141 GLU HG3 H 2.46 . 1 1188 . 142 LEU N N 119.7 . 1 1189 . 142 LEU H H 8.85 . 1 1190 . 142 LEU CA C 59.0 . 1 1191 . 142 LEU HA H 4.21 . 1 1192 . 142 LEU CB C 40.9 . 1 1193 . 142 LEU HB2 H 1.43 . 2 1194 . 142 LEU HB3 H 1.83 . 2 1195 . 142 LEU CG C 25.6 . 1 1196 . 142 LEU HG H 0.82 . 1 1197 . 142 LEU HD1 H 0.65 . 2 1198 . 142 LEU HD2 H 0.49 . 2 1199 . 142 LEU CD1 C 23.3 . 1 1200 . 142 LEU CD2 C 25.9 . 1 1201 . 143 ALA N N 124.5 . 1 1202 . 143 ALA H H 8.00 . 1 1203 . 143 ALA CA C 54.7 . 1 1204 . 143 ALA HA H 4.15 . 1 1205 . 143 ALA HB H 1.50 . 1 1206 . 143 ALA CB C 17.7 . 1 1207 . 144 ASP N N 116.7 . 1 1208 . 144 ASP H H 7.77 . 1 1209 . 144 ASP CA C 53.8 . 1 1210 . 144 ASP HA H 4.67 . 1 1211 . 144 ASP CB C 40.3 . 1 1212 . 144 ASP HB2 H 2.71 . 2 1213 . 144 ASP HB3 H 2.81 . 2 1214 . 145 ASN N N 113.9 . 1 1215 . 145 ASN H H 8.15 . 1 1216 . 145 ASN CA C 54.6 . 1 1217 . 145 ASN HA H 4.46 . 1 1218 . 145 ASN CB C 36.9 . 1 1219 . 145 ASN HB2 H 3.03 . 2 1220 . 145 ASN HB3 H 2.88 . 2 1221 . 146 SER N N 112.1 . 1 1222 . 146 SER H H 8.22 . 1 1223 . 146 SER CA C 61.4 . 1 1224 . 146 SER HA H 3.86 . 1 1225 . 146 SER CB C 63.1 . 1 1226 . 146 SER HB2 H 3.30 . 2 1227 . 146 SER HB3 H 4.21 . 2 1228 . 147 TRP N N 110.7 . 1 1229 . 147 TRP H H 6.74 . 1 1230 . 147 TRP CA C 53.4 . 1 1231 . 147 TRP HA H 5.53 . 1 1232 . 147 TRP CB C 34.7 . 1 1233 . 147 TRP HB2 H 3.02 . 2 1234 . 147 TRP HB3 H 3.06 . 2 1235 . 147 TRP CD1 C 125.4 . 1 1236 . 147 TRP CE3 C 119.4 . 1 1237 . 147 TRP NE1 N 130.1 . 1 1238 . 147 TRP HD1 H 6.39 . 1 1239 . 147 TRP HE3 H 7.29 . 1 1240 . 147 TRP CZ3 C 120.8 . 1 1241 . 147 TRP CZ2 C 113.0 . 1 1242 . 147 TRP HE1 H 11.36 . 1 1243 . 147 TRP HZ3 H 6.96 . 1 1244 . 147 TRP CH2 C 124.7 . 1 1245 . 147 TRP HZ2 H 6.98 . 1 1246 . 147 TRP HH2 H 6.60 . 1 1247 . 148 LEU N N 120.4 . 1 1248 . 148 LEU H H 8.64 . 1 1249 . 148 LEU CA C 53.8 . 1 1250 . 148 LEU HA H 4.77 . 1 1251 . 148 LEU CB C 45.5 . 1 1252 . 148 LEU HB2 H 1.68 . 2 1253 . 148 LEU HB3 H 1.53 . 2 1254 . 148 LEU CG C 25.9 . 1 1255 . 148 LEU HG H 0.86 . 1 1256 . 148 LEU HD1 H 0.88 . 2 1257 . 148 LEU HD2 H 0.97 . 2 1258 . 148 LEU CD1 C 23.0 . 1 1259 . 148 LEU CD2 C 23.1 . 1 1260 . 149 THR N N 110.7 . 1 1261 . 149 THR H H 8.11 . 1 1262 . 149 THR CA C 59.1 . 1 1263 . 149 THR HA H 5.79 . 1 1264 . 149 THR CB C 71.2 . 1 1265 . 149 THR HB H 3.90 . 1 1266 . 149 THR HG2 H 0.91 . 1 1267 . 149 THR CG2 C 21.5 . 1 1268 . 150 ILE N N 115.3 . 1 1269 . 150 ILE H H 8.21 . 1 1270 . 150 ILE CA C 58.8 . 1 1271 . 150 ILE HA H 4.95 . 1 1272 . 150 ILE CB C 41.1 . 1 1273 . 150 ILE HB H 2.02 . 1 1274 . 150 ILE HG2 H 0.96 . 1 1275 . 150 ILE CG2 C 18.3 . 1 1276 . 150 ILE CG1 C 26.0 . 1 1277 . 150 ILE HG12 H 1.70 . 2 1278 . 150 ILE HG13 H 1.66 . 2 1279 . 150 ILE HD1 H 0.90 . 1 1280 . 150 ILE CD1 C 13.4 . 1 1281 . 151 PRO CD C 50.2 . 1 1282 . 151 PRO CA C 62.9 . 1 1283 . 151 PRO HA H 3.70 . 1 1284 . 151 PRO CB C 31.8 . 1 1285 . 151 PRO HB2 H 1.64 . 2 1286 . 151 PRO HB3 H 2.08 . 2 1287 . 151 PRO CG C 27.4 . 1 1288 . 151 PRO HG2 H 2.00 . 1 1289 . 151 PRO HG3 H 2.00 . 1 1290 . 151 PRO HD2 H 3.56 . 2 1291 . 151 PRO HD3 H 3.55 . 2 1292 . 152 ALA N N 120.7 . 1 1293 . 152 ALA H H 7.22 . 1 1294 . 152 ALA CA C 52.5 . 1 1295 . 152 ALA HA H 2.94 . 1 1296 . 152 ALA HB H 0.63 . 1 1297 . 152 ALA CB C 19.3 . 1 1298 . 153 ASP N N 119.0 . 1 1299 . 153 ASP H H 6.53 . 1 1300 . 153 ASP CA C 52.9 . 1 1301 . 153 ASP HA H 4.74 . 1 1302 . 153 ASP CB C 44.1 . 1 1303 . 153 ASP HB2 H 2.78 . 2 1304 . 153 ASP HB3 H 2.69 . 2 1305 . 154 HIS CA C 58.6 . 1 1306 . 154 HIS HA H 4.23 . 1 1307 . 154 HIS CB C 31.6 . 1 1308 . 154 HIS HB2 H 3.14 . 2 1309 . 154 HIS HB3 H 2.74 . 2 1310 . 154 HIS CD2 C 119.7 . 1 1311 . 154 HIS HD2 H 7.07 . 1 1312 . 155 ALA N N 123.1 . 1 1313 . 155 ALA H H 8.62 . 1 1314 . 155 ALA CA C 55.1 . 1 1315 . 155 ALA HA H 4.39 . 1 1316 . 155 ALA HB H 1.49 . 1 1317 . 155 ALA CB C 17.6 . 1 1318 . 156 LEU N N 118.8 . 1 1319 . 156 LEU H H 7.66 . 1 1320 . 156 LEU CA C 57.2 . 1 1321 . 156 LEU HA H 3.72 . 1 1322 . 156 LEU CB C 42.6 . 1 1323 . 156 LEU HB2 H 1.76 . 2 1324 . 156 LEU HB3 H 1.30 . 2 1325 . 156 LEU CG C 28.1 . 1 1326 . 156 LEU HG H 1.47 . 1 1327 . 156 LEU HD1 H 0.81 . 2 1328 . 156 LEU HD2 H 0.50 . 2 1329 . 156 LEU CD1 C 24.9 . 1 1330 . 156 LEU CD2 C 24.8 . 1 1331 . 157 LEU N N 110.6 . 1 1332 . 157 LEU H H 6.63 . 1 1333 . 157 LEU CA C 56.7 . 1 1334 . 157 LEU HA H 3.68 . 1 1335 . 157 LEU CB C 43.2 . 1 1336 . 157 LEU HB2 H 1.00 . 2 1337 . 157 LEU HB3 H 0.13 . 2 1338 . 157 LEU CG C 25.2 . 1 1339 . 157 LEU HG H 0.94 . 1 1340 . 157 LEU HD1 H 0.24 . 2 1341 . 157 LEU HD2 H 0.23 . 2 1342 . 157 LEU CD1 C 25.5 . 1 1343 . 157 LEU CD2 C 25.5 . 1 1344 . 158 PHE N N 109.3 . 1 1345 . 158 PHE H H 7.44 . 1 1346 . 158 PHE CA C 57.3 . 1 1347 . 158 PHE HA H 5.11 . 1 1348 . 158 PHE CB C 42.4 . 1 1349 . 158 PHE HB2 H 3.21 . 2 1350 . 158 PHE HB3 H 2.71 . 2 1351 . 158 PHE HD1 H 7.08 . 1 1352 . 158 PHE HD2 H 7.08 . 1 1353 . 158 PHE HE1 H 7.00 . 1 1354 . 158 PHE HE2 H 7.00 . 1 1355 . 158 PHE CD1 C 132.1 . 1 1356 . 158 PHE CE1 C 130.1 . 1 1357 . 158 PHE CZ C 128.3 . 1 1358 . 158 PHE HZ H 6.93 . 1 1359 . 159 ASP N N 116.8 . 1 1360 . 159 ASP H H 8.18 . 1 1361 . 159 ASP CA C 56.0 . 1 1362 . 159 ASP HA H 4.90 . 1 1363 . 159 ASP CB C 43.2 . 1 1364 . 159 ASP HB2 H 2.76 . 1 1365 . 159 ASP HB3 H 2.76 . 1 1366 . 160 ILE N N 120.6 . 1 1367 . 160 ILE H H 7.35 . 1 1368 . 160 ILE CA C 59.5 . 1 1369 . 160 ILE HA H 4.01 . 1 1370 . 160 ILE CB C 38.7 . 1 1371 . 160 ILE HB H 1.57 . 1 1372 . 160 ILE HG2 H 0.92 . 1 1373 . 160 ILE CG2 C 16.7 . 1 1374 . 160 ILE CG1 C 28.2 . 1 1375 . 160 ILE HG12 H 1.33 . 2 1376 . 160 ILE HG13 H 1.25 . 2 1377 . 160 ILE HD1 H 0.69 . 1 1378 . 160 ILE CD1 C 11.2 . 1 1379 . 163 GLU CA C 58.4 . 1 1380 . 163 GLU HA H 4.47 . 1 1381 . 163 GLU CB C 28.4 . 1 1382 . 163 GLU HB2 H 2.06 . 2 1383 . 163 GLU HB3 H 2.14 . 2 1384 . 163 GLU CG C 35.5 . 1 1385 . 163 GLU HG2 H 2.40 . 2 1386 . 163 GLU HG3 H 2.34 . 2 1387 . 164 ASP N N 118.4 . 1 1388 . 164 ASP H H 7.85 . 1 1389 . 164 ASP CA C 54.4 . 1 1390 . 164 ASP HA H 5.13 . 1 1391 . 164 ASP CB C 42.9 . 1 1392 . 164 ASP HB2 H 2.52 . 2 1393 . 164 ASP HB3 H 2.90 . 2 1394 . 165 ARG N N 119.1 . 1 1395 . 165 ARG H H 7.53 . 1 1396 . 165 ARG CA C 61.4 . 1 1397 . 165 ARG HA H 3.68 . 1 1398 . 165 ARG CB C 32.5 . 1 1399 . 165 ARG HB2 H 1.85 . 2 1400 . 165 ARG HB3 H 2.11 . 2 1401 . 165 ARG CG C 27.2 . 1 1402 . 165 ARG HG2 H 1.38 . 1 1403 . 165 ARG HG3 H 1.38 . 1 1404 . 165 ARG CD C 43.0 . 1 1405 . 165 ARG HD2 H 3.08 . 1 1406 . 165 ARG HD3 H 3.08 . 1 1407 . 166 TRP N N 119.8 . 1 1408 . 166 TRP H H 9.14 . 1 1409 . 166 TRP CA C 63.4 . 1 1410 . 166 TRP HA H 3.41 . 1 1411 . 166 TRP CB C 28.3 . 1 1412 . 166 TRP HB2 H 2.85 . 1 1413 . 166 TRP HB3 H 2.85 . 1 1414 . 166 TRP CD1 C 123.9 . 1 1415 . 166 TRP CE3 C 120.6 . 1 1416 . 166 TRP NE1 N 131.8 . 1 1417 . 166 TRP HD1 H 7.26 . 1 1418 . 166 TRP HE3 H 7.28 . 1 1419 . 166 TRP CZ3 C 120.8 . 1 1420 . 166 TRP CZ2 C 113.6 . 1 1421 . 166 TRP HE1 H 11.27 . 1 1422 . 166 TRP HZ3 H 6.98 . 1 1423 . 166 TRP CH2 C 123.4 . 1 1424 . 166 TRP HZ2 H 7.32 . 1 1425 . 166 TRP HH2 H 7.01 . 1 1426 . 167 GLN N N 120.3 . 1 1427 . 167 GLN H H 9.18 . 1 1428 . 167 GLN CA C 59.2 . 1 1429 . 167 GLN HA H 3.61 . 1 1430 . 167 GLN CB C 28.4 . 1 1431 . 167 GLN HB2 H 2.37 . 2 1432 . 167 GLN HB3 H 2.16 . 2 1433 . 167 GLN CG C 33.8 . 1 1434 . 167 GLN HG2 H 2.48 . 2 1435 . 167 GLN HG3 H 2.40 . 2 1436 . 167 GLN NE2 N 112.1 . 1 1437 . 167 GLN HE21 H 7.63 . 2 1438 . 167 GLN HE22 H 6.92 . 2 1439 . 168 GLN N N 117.0 . 1 1440 . 168 GLN H H 8.30 . 1 1441 . 168 GLN CA C 58.6 . 1 1442 . 168 GLN HA H 3.89 . 1 1443 . 168 GLN CB C 27.5 . 1 1444 . 168 GLN HB2 H 1.97 . 1 1445 . 168 GLN HB3 H 1.97 . 1 1446 . 168 GLN CG C 33.6 . 1 1447 . 168 GLN HG2 H 2.36 . 1 1448 . 168 GLN HG3 H 2.36 . 1 1449 . 168 GLN NE2 N 111.3 . 1 1450 . 168 GLN HE21 H 7.58 . 2 1451 . 168 GLN HE22 H 6.69 . 2 1452 . 169 ALA N N 122.0 . 1 1453 . 169 ALA H H 8.27 . 1 1454 . 169 ALA CA C 54.8 . 1 1455 . 169 ALA HA H 3.88 . 1 1456 . 169 ALA HB H 1.14 . 1 1457 . 169 ALA CB C 18.0 . 1 1458 . 170 SER N N 111.7 . 1 1459 . 170 SER H H 7.93 . 1 1460 . 170 SER CA C 61.2 . 1 1461 . 170 SER HA H 3.60 . 1 1462 . 170 SER CB C 61.9 . 1 1463 . 170 SER HB2 H 3.12 . 2 1464 . 170 SER HB3 H 2.79 . 2 1465 . 171 ARG N N 121.5 . 1 1466 . 171 ARG H H 7.69 . 1 1467 . 171 ARG CA C 58.3 . 1 1468 . 171 ARG HA H 4.07 . 1 1469 . 171 ARG CB C 29.6 . 1 1470 . 171 ARG HB2 H 1.82 . 1 1471 . 171 ARG HB3 H 1.82 . 1 1472 . 171 ARG CG C 27.3 . 1 1473 . 171 ARG HG2 H 1.52 . 2 1474 . 171 ARG HG3 H 1.68 . 2 1475 . 171 ARG CD C 43.3 . 1 1476 . 171 ARG HD2 H 3.06 . 1 1477 . 171 ARG HD3 H 3.06 . 1 stop_ save_