data_16653 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment of the PDZ domain of HtrA from Streptococcus pneumonia ; _BMRB_accession_number 16653 _BMRB_flat_file_name bmr16653.str _Entry_type original _Submission_date 2009-12-23 _Accession_date 2009-12-23 _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 Fan Kai . . 2 Shang Qiang . . 3 Zhang Jiahai . . 4 Tu Xiaoming . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 640 "13C chemical shifts" 376 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-05 original author . stop_ _Original_release_date 2010-05-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N resonance assignment of the PDZ domain of HtrA from Streptococcus pneumoniae.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20437142 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fan Kai . . 2 Zhang Jiahai . . 3 Shang Qiang . . 4 Tu Xiaoming . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 4 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 79 _Page_last 82 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HtrA_PDZ _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HtrA_PDZ, chain 1' $HtrA-PDZ 'HtrA_PDZ, chain 2' $HtrA-PDZ stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HtrA-PDZ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HtrA-PDZ _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; MEGLGFAIPANDAINIIEQL EKNGKVTRPALGIQMVNLSN VSTSDIRRLNIPSNVTSGVI VRSVQSNMPANGHLEKYDVI TKVDDKEIASSTDLQSALYN HSIGDTIKITYYRNGKEETT SIKLNKLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 GLY 4 LEU 5 GLY 6 PHE 7 ALA 8 ILE 9 PRO 10 ALA 11 ASN 12 ASP 13 ALA 14 ILE 15 ASN 16 ILE 17 ILE 18 GLU 19 GLN 20 LEU 21 GLU 22 LYS 23 ASN 24 GLY 25 LYS 26 VAL 27 THR 28 ARG 29 PRO 30 ALA 31 LEU 32 GLY 33 ILE 34 GLN 35 MET 36 VAL 37 ASN 38 LEU 39 SER 40 ASN 41 VAL 42 SER 43 THR 44 SER 45 ASP 46 ILE 47 ARG 48 ARG 49 LEU 50 ASN 51 ILE 52 PRO 53 SER 54 ASN 55 VAL 56 THR 57 SER 58 GLY 59 VAL 60 ILE 61 VAL 62 ARG 63 SER 64 VAL 65 GLN 66 SER 67 ASN 68 MET 69 PRO 70 ALA 71 ASN 72 GLY 73 HIS 74 LEU 75 GLU 76 LYS 77 TYR 78 ASP 79 VAL 80 ILE 81 THR 82 LYS 83 VAL 84 ASP 85 ASP 86 LYS 87 GLU 88 ILE 89 ALA 90 SER 91 SER 92 THR 93 ASP 94 LEU 95 GLN 96 SER 97 ALA 98 LEU 99 TYR 100 ASN 101 HIS 102 SER 103 ILE 104 GLY 105 ASP 106 THR 107 ILE 108 LYS 109 ILE 110 THR 111 TYR 112 TYR 113 ARG 114 ASN 115 GLY 116 LYS 117 GLU 118 GLU 119 THR 120 THR 121 SER 122 ILE 123 LYS 124 LEU 125 ASN 126 LYS 127 LEU 128 GLU 129 HIS 130 HIS 131 HIS 132 HIS 133 HIS 134 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 2L97 "Solution Structure Of Htra Pdz Domain From Streptococcus Pneumoniae" 100.00 134 100.00 100.00 3.53e-91 EMBL CAR70001 "serine protease [Streptococcus pneumoniae ATCC 700669]" 94.03 393 98.41 100.00 5.29e-81 EMBL CBW33633 "serine protease [Streptococcus pneumoniae OXC141]" 94.03 393 99.21 100.00 3.18e-81 EMBL CBW35682 "serine protease [Streptococcus pneumoniae INV200]" 94.03 393 98.41 100.00 5.29e-81 EMBL CBW37622 "serine protease [Streptococcus pneumoniae INV104]" 94.03 393 99.21 100.00 3.18e-81 EMBL CCM09372 "serine protease [Streptococcus pneumoniae SPNA45]" 94.03 393 98.41 100.00 5.29e-81 GB AAC45334 "putative serine protease [Streptococcus pneumoniae]" 94.03 397 99.21 100.00 3.48e-81 GB AAK76286 "serine protease [Streptococcus pneumoniae TIGR4]" 94.03 393 99.21 100.00 3.18e-81 GB AAL00847 "Serine protease [Streptococcus pneumoniae R6]" 94.03 397 99.21 100.00 3.48e-81 GB ABJ54994 "serine protease [Streptococcus pneumoniae D39]" 94.03 393 99.21 100.00 3.18e-81 GB ACA35689 "trypsin domain protein [Streptococcus pneumoniae Hungary19A-6]" 94.03 393 98.41 100.00 6.15e-81 REF NP_359636 "serine protease [Streptococcus pneumoniae R6]" 94.03 397 99.21 100.00 3.48e-81 REF WP_000197799 "serine protease [Streptococcus pneumoniae]" 75.37 108 98.02 100.00 1.98e-63 REF WP_000681590 "serine protease [Streptococcus pneumoniae]" 94.03 393 99.21 100.00 2.33e-81 REF WP_000681595 "serine protease [Streptococcus pneumoniae]" 94.03 393 98.41 100.00 5.29e-81 REF WP_000681597 "serine protease [Streptococcus pneumoniae]" 94.03 393 99.21 100.00 3.18e-81 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $HtrA-PDZ 'Streptococcus pneumoniae' 1313 Bacteria . Streptococcus pneumoniae TIR4 SP_2239 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 $HtrA-PDZ 'recombinant technology' . Escherichia coli . pET22 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 $HtrA-PDZ 0.6 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' DTT 2 mM 'natural abundance' EDTA 1.5 mM 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX500_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 125 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.808 internal indirect . . . 0.251449530 water H 1 protons ppm 4.808 internal direct . . . 1 water N 15 protons ppm 4.808 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNCACB' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HtrA_PDZ, chain 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 GLU HA H 4.335 . 1 2 2 2 GLU HB2 H 1.995 . 2 3 2 2 GLU HB3 H 1.917 . 2 4 2 2 GLU HG2 H 2.206 . 2 5 2 2 GLU HG3 H 2.206 . 2 6 2 2 GLU CA C 56.24 . 1 7 2 2 GLU CB C 30.49 . 1 8 2 2 GLU CG C 35.96 . 1 9 3 3 GLY H H 8.558 . 1 10 3 3 GLY HA2 H 3.967 . 2 11 3 3 GLY HA3 H 3.895 . 2 12 3 3 GLY CA C 45.23 . 1 13 3 3 GLY N N 110.2 . 1 14 4 4 LEU H H 8.236 . 1 15 4 4 LEU HA H 4.247 . 1 16 4 4 LEU HB2 H 1.489 . 2 17 4 4 LEU HB3 H 1.489 . 2 18 4 4 LEU HD1 H 0.853 . 2 19 4 4 LEU HD2 H 0.806 . 2 20 4 4 LEU HG H 0.896 . 1 21 4 4 LEU CA C 55.27 . 1 22 4 4 LEU CB C 42.3 . 1 23 4 4 LEU CD1 C 24.6 . 2 24 4 4 LEU CD2 C 23.73 . 2 25 4 4 LEU CG C 26.98 . 1 26 4 4 LEU N N 121.6 . 1 27 5 5 GLY H H 8.432 . 1 28 5 5 GLY HA2 H 3.787 . 2 29 5 5 GLY HA3 H 3.787 . 2 30 5 5 GLY CA C 45.24 . 1 31 5 5 GLY N N 109.8 . 1 32 6 6 PHE H H 7.964 . 1 33 6 6 PHE HA H 4.569 . 1 34 6 6 PHE HB2 H 3.044 . 2 35 6 6 PHE HB3 H 2.952 . 2 36 6 6 PHE CA C 57.2 . 1 37 6 6 PHE CB C 39.77 . 1 38 6 6 PHE N N 118.1 . 1 39 7 7 ALA H H 8.266 . 1 40 7 7 ALA HA H 4.255 . 1 41 7 7 ALA HB H 1.252 . 1 42 7 7 ALA CA C 52.09 . 1 43 7 7 ALA CB C 19.3 . 1 44 7 7 ALA N N 125.7 . 1 45 8 8 ILE H H 8.168 . 1 46 8 8 ILE CA C 61.53 . 1 47 8 8 ILE CB C 38.55 . 1 48 8 8 ILE N N 122.4 . 1 49 9 9 PRO HA H 4.316 . 1 50 9 9 PRO HB2 H 2.24 . 2 51 9 9 PRO HB3 H 1.871 . 2 52 9 9 PRO HD2 H 3.856 . 2 53 9 9 PRO HD3 H 3.631 . 2 54 9 9 PRO HG2 H 2.051 . 2 55 9 9 PRO HG3 H 2.008 . 2 56 9 9 PRO CA C 63.13 . 1 57 9 9 PRO CB C 32.2 . 1 58 9 9 PRO CD C 51.02 . 1 59 9 9 PRO CG C 27.61 . 1 60 10 10 ALA H H 8.436 . 1 61 10 10 ALA HA H 4.201 . 1 62 10 10 ALA HB H 1.33 . 1 63 10 10 ALA CA C 52.64 . 1 64 10 10 ALA CB C 19.2 . 1 65 10 10 ALA N N 124.5 . 1 66 11 11 ASN H H 8.417 . 1 67 11 11 ASN HA H 4.201 . 1 68 11 11 ASN HB2 H 2.744 . 2 69 11 11 ASN HB3 H 2.744 . 2 70 11 11 ASN CA C 53.28 . 1 71 11 11 ASN CB C 38.77 . 1 72 11 11 ASN N N 124.5 . 1 73 12 12 ASP H H 8.271 . 1 74 12 12 ASP HA H 4.502 . 1 75 12 12 ASP HB2 H 2.753 . 2 76 12 12 ASP HB3 H 2.420 . 2 77 12 12 ASP CA C 54.44 . 1 78 12 12 ASP CB C 41.06 . 1 79 12 12 ASP N N 120.7 . 1 80 13 13 ALA H H 8.105 . 1 81 13 13 ALA HA H 4.216 . 1 82 13 13 ALA HB H 1.333 . 1 83 13 13 ALA CA C 52.89 . 1 84 13 13 ALA CB C 18.97 . 1 85 13 13 ALA N N 123.6 . 1 86 14 14 ILE H H 7.985 . 1 87 14 14 ILE HA H 4.233 . 1 88 14 14 ILE HB H 1.558 . 1 89 14 14 ILE HD1 H 0.574 . 1 90 14 14 ILE HG12 H 1.341 . 2 91 14 14 ILE HG13 H 0.889 . 2 92 14 14 ILE HG2 H 0.633 . 1 93 14 14 ILE CA C 61.43 . 1 94 14 14 ILE CB C 38.65 . 1 95 14 14 ILE CD1 C 13.14 . 1 96 14 14 ILE CG1 C 27.49 . 1 97 14 14 ILE CG2 C 17.66 . 1 98 14 14 ILE N N 118.8 . 1 99 15 15 ASN H H 8.391 . 1 100 15 15 ASN HA H 4.667 . 1 101 15 15 ASN HB2 H 2.723 . 2 102 15 15 ASN HB3 H 2.723 . 2 103 15 15 ASN CA C 53.39 . 1 104 15 15 ASN CB C 38.73 . 1 105 15 15 ASN N N 122.2 . 1 106 16 16 ILE H H 8.117 . 1 107 16 16 ILE HA H 4.008 . 1 108 16 16 ILE HB H 1.828 . 1 109 16 16 ILE HD1 H 0.807 . 1 110 16 16 ILE HG12 H 1.403 . 2 111 16 16 ILE HG13 H 1.244 . 2 112 16 16 ILE HG2 H 1.121 . 1 113 16 16 ILE CA C 61.95 . 1 114 16 16 ILE CB C 38.33 . 1 115 16 16 ILE CD1 C 13.11 . 1 116 16 16 ILE CG1 C 27.69 . 1 117 16 16 ILE CG2 C 17.71 . 1 118 16 16 ILE N N 121.8 . 1 119 17 17 ILE H H 8.076 . 1 120 17 17 ILE HA H 3.947 . 1 121 17 17 ILE HB H 1.832 . 1 122 17 17 ILE HD1 H 0.809 . 1 123 17 17 ILE HG12 H 1.434 . 2 124 17 17 ILE HG13 H 1.049 . 2 125 17 17 ILE HG2 H 1.049 . 1 126 17 17 ILE CA C 62.09 . 1 127 17 17 ILE CB C 38.07 . 1 128 17 17 ILE CD1 C 12.86 . 1 129 17 17 ILE CG1 C 27.93 . 1 130 17 17 ILE CG2 C 17.65 . 1 131 17 17 ILE N N 123.8 . 1 132 18 18 GLU H H 8.293 . 1 133 18 18 GLU HA H 4.133 . 1 134 18 18 GLU HB2 H 1.942 . 2 135 18 18 GLU HB3 H 1.729 . 2 136 18 18 GLU HG2 H 2.19 . 2 137 18 18 GLU HG3 H 2.203 . 2 138 18 18 GLU CA C 57.43 . 1 139 18 18 GLU CB C 29.9 . 1 140 18 18 GLU CG C 36.33 . 1 141 18 18 GLU N N 123.5 . 1 142 19 19 GLN H H 8.257 . 1 143 19 19 GLN HA H 4.18 . 1 144 19 19 GLN HB2 H 2.016 . 2 145 19 19 GLN HB3 H 2.016 . 2 146 19 19 GLN HG2 H 2.314 . 2 147 19 19 GLN HG3 H 2.314 . 2 148 19 19 GLN CA C 56.45 . 1 149 19 19 GLN CB C 29.1 . 1 150 19 19 GLN CG C 33.76 . 1 151 19 19 GLN N N 121.1 . 1 152 20 20 LEU H H 8.18 . 1 153 20 20 LEU HA H 4.187 . 1 154 20 20 LEU HB2 H 1.646 . 2 155 20 20 LEU HB3 H 1.488 . 2 156 20 20 LEU HD1 H 0.795 . 2 157 20 20 LEU HD2 H 0.795 . 2 158 20 20 LEU HG H 1.488 . 1 159 20 20 LEU CA C 56.09 . 1 160 20 20 LEU CB C 42.22 . 1 161 20 20 LEU CD1 C 24.7 . 2 162 20 20 LEU CD2 C 23.52 . 2 163 20 20 LEU CG C 26.96 . 1 164 20 20 LEU N N 122.4 . 1 165 21 21 GLU H H 8.337 . 1 166 21 21 GLU HA H 4.369 . 1 167 21 21 GLU HB2 H 2.287 . 2 168 21 21 GLU HB3 H 2.287 . 2 169 21 21 GLU HG2 H 2.755 . 2 170 21 21 GLU HG3 H 2.755 . 2 171 21 21 GLU CA C 57.15 . 1 172 21 21 GLU CB C 29.87 . 1 173 21 21 GLU CG C 36.77 . 1 174 21 21 GLU N N 120.8 . 1 175 22 22 LYS H H 8.091 . 1 176 22 22 LYS HA H 4.164 . 1 177 22 22 LYS HB2 H 1.75 . 2 178 22 22 LYS HB3 H 1.75 . 2 179 22 22 LYS HD2 H 1.675 . 2 180 22 22 LYS HD3 H 1.675 . 2 181 22 22 LYS HE2 H 2.912 . 2 182 22 22 LYS HE3 H 2.912 . 2 183 22 22 LYS HG2 H 1.363 . 2 184 22 22 LYS HG3 H 1.363 . 2 185 22 22 LYS CA C 57.15 . 1 186 22 22 LYS CB C 32.76 . 1 187 22 22 LYS CD C 28.89 . 1 188 22 22 LYS CE C 42.28 . 1 189 22 22 LYS CG C 24.79 . 1 190 22 22 LYS N N 120.7 . 1 191 23 23 ASN H H 8.343 . 1 192 23 23 ASN HA H 4.639 . 1 193 23 23 ASN HB2 H 2.784 . 2 194 23 23 ASN HB3 H 2.784 . 2 195 23 23 ASN CA C 53.42 . 1 196 23 23 ASN CB C 38.75 . 1 197 23 23 ASN N N 118.1 . 1 198 24 24 GLY H H 8.252 . 1 199 24 24 GLY HA2 H 3.883 . 2 200 24 24 GLY HA3 H 3.883 . 2 201 24 24 GLY CA C 45.57 . 1 202 24 24 GLY N N 108.5 . 1 203 25 25 LYS H H 8.114 . 1 204 25 25 LYS HA H 4.306 . 1 205 25 25 LYS HB2 H 1.711 . 2 206 25 25 LYS HB3 H 1.711 . 2 207 25 25 LYS HD2 H 1.564 . 2 208 25 25 LYS HD3 H 1.564 . 2 209 25 25 LYS HE2 H 2.874 . 2 210 25 25 LYS HE3 H 2.874 . 2 211 25 25 LYS HG2 H 1.312 . 2 212 25 25 LYS HG3 H 1.312 . 2 213 25 25 LYS CA C 56.22 . 1 214 25 25 LYS CB C 32.95 . 1 215 25 25 LYS CD C 28.89 . 1 216 25 25 LYS CE C 42.19 . 1 217 25 25 LYS CG C 24.71 . 1 218 25 25 LYS N N 120.4 . 1 219 26 26 VAL H H 8.171 . 1 220 26 26 VAL HA H 4.162 . 1 221 26 26 VAL HB H 2.018 . 1 222 26 26 VAL HG1 H 0.846 . 2 223 26 26 VAL HG2 H 0.846 . 2 224 26 26 VAL CA C 62.15 . 1 225 26 26 VAL CB C 32.85 . 1 226 26 26 VAL CG1 C 21.08 . 2 227 26 26 VAL CG2 C 21.08 . 2 228 26 26 VAL N N 120.7 . 1 229 27 27 THR H H 8.293 . 1 230 27 27 THR HA H 4.444 . 1 231 27 27 THR HB H 4.077 . 1 232 27 27 THR HG2 H 1.071 . 1 233 27 27 THR CA C 61.21 . 1 234 27 27 THR CB C 70.01 . 1 235 27 27 THR CG2 C 22.25 . 1 236 27 27 THR N N 118 . 1 237 28 28 ARG H H 8.347 . 1 238 28 28 ARG CA C 53.09 . 1 239 28 28 ARG CB C 31.11 . 1 240 28 28 ARG N N 123 . 1 241 29 29 PRO HA H 4.53 . 1 242 29 29 PRO HB2 H 2.017 . 2 243 29 29 PRO HB3 H 1.737 . 2 244 29 29 PRO HD2 H 3.603 . 2 245 29 29 PRO HD3 H 3.603 . 2 246 29 29 PRO HG2 H 1.574 . 2 247 29 29 PRO HG3 H 1.574 . 2 248 29 29 PRO CA C 62.69 . 1 249 29 29 PRO CB C 33.55 . 1 250 29 29 PRO CD C 50.87 . 1 251 29 29 PRO CG C 27.65 . 1 252 30 30 ALA H H 7.621 . 1 253 30 30 ALA HA H 4.545 . 1 254 30 30 ALA HB H 1.159 . 1 255 30 30 ALA CA C 50.74 . 1 256 30 30 ALA CB C 22.51 . 1 257 30 30 ALA N N 121 . 1 258 31 31 LEU H H 8.724 . 1 259 31 31 LEU HA H 4.545 . 1 260 31 31 LEU HB2 H 1.463 . 2 261 31 31 LEU HB3 H 1.463 . 2 262 31 31 LEU HD1 H 0.659 . 2 263 31 31 LEU HD2 H 0.659 . 2 264 31 31 LEU HG H 0.767 . 1 265 31 31 LEU CA C 55.58 . 1 266 31 31 LEU CB C 44.38 . 1 267 31 31 LEU CD1 C 24.61 . 2 268 31 31 LEU CD2 C 24.61 . 2 269 31 31 LEU CG C 27.05 . 1 270 31 31 LEU N N 118.7 . 1 271 32 32 GLY H H 8.39 . 1 272 32 32 GLY HA2 H 4.043 . 2 273 32 32 GLY HA3 H 3.845 . 2 274 32 32 GLY CA C 46.44 . 1 275 32 32 GLY N N 104.32 . 1 276 33 33 ILE H H 7.421 . 1 277 33 33 ILE HA H 5.21 . 1 278 33 33 ILE HB H 1.87 . 1 279 33 33 ILE HD1 H 0.646 . 1 280 33 33 ILE HG12 H 0.736 . 2 281 33 33 ILE HG13 H 0.736 . 2 282 33 33 ILE HG2 H 0.736 . 1 283 33 33 ILE CA C 58.65 . 1 284 33 33 ILE CB C 41.28 . 1 285 33 33 ILE CD1 C 14.85 . 1 286 33 33 ILE CG1 C 24.59 . 1 287 33 33 ILE CG2 C 18.81 . 1 288 33 33 ILE N N 109.6 . 1 289 34 34 GLN H H 7.901 . 1 290 34 34 GLN HA H 4.654 . 1 291 34 34 GLN HB2 H 1.947 . 2 292 34 34 GLN HB3 H 1.866 . 2 293 34 34 GLN HG2 H 2.344 . 2 294 34 34 GLN HG3 H 2.177 . 2 295 34 34 GLN CA C 54.85 . 1 296 34 34 GLN CB C 30.32 . 1 297 34 34 GLN CG C 33.83 . 1 298 34 34 GLN N N 120.3 . 1 299 35 35 MET H H 9.164 . 1 300 35 35 MET HA H 5.193 . 1 301 35 35 MET HB2 H 1.922 . 2 302 35 35 MET HB3 H 1.599 . 2 303 35 35 MET HG2 H 2.310 . 2 304 35 35 MET HG3 H 2.151 . 2 305 35 35 MET CA C 55.32 . 1 306 35 35 MET CB C 37.88 . 1 307 35 35 MET CG C 31.65 . 1 308 35 35 MET N N 123.1 . 1 309 36 36 VAL H H 8.563 . 1 310 36 36 VAL HA H 4.358 . 1 311 36 36 VAL HB H 1.824 . 1 312 36 36 VAL HG1 H 0.87 . 2 313 36 36 VAL HG2 H 0.87 . 2 314 36 36 VAL CA C 60.56 . 1 315 36 36 VAL CB C 35.76 . 1 316 36 36 VAL CG1 C 21.2 . 2 317 36 36 VAL CG2 C 21.2 . 2 318 36 36 VAL N N 119.5 . 1 319 37 37 ASN H H 9.087 . 1 320 37 37 ASN HA H 4.831 . 1 321 37 37 ASN HB2 H 3.106 . 2 322 37 37 ASN HB3 H 2.805 . 2 323 37 37 ASN CA C 53.98 . 1 324 37 37 ASN CB C 37.85 . 1 325 37 37 ASN N N 126.8 . 1 326 38 38 LEU H H 8.569 . 1 327 38 38 LEU HA H 3.89 . 1 328 38 38 LEU HB2 H 1.606 . 2 329 38 38 LEU HB3 H 1.022 . 2 330 38 38 LEU HD1 H 0.594 . 2 331 38 38 LEU HD2 H 0.403 . 2 332 38 38 LEU HG H 1.387 . 1 333 38 38 LEU CA C 58.26 . 1 334 38 38 LEU CB C 42.31 . 1 335 38 38 LEU CD1 C 24.96 . 2 336 38 38 LEU CD2 C 24.96 . 2 337 38 38 LEU CG C 27.02 . 1 338 38 38 LEU N N 126.1 . 1 339 39 39 SER H H 8.28 . 1 340 39 39 SER HA H 4.211 . 1 341 39 39 SER HB2 H 4.211 . 2 342 39 39 SER HB3 H 4.211 . 2 343 39 39 SER CA C 59.66 . 1 344 39 39 SER CB C 63.10 . 1 345 39 39 SER N N 109.5 . 1 346 40 40 ASN H H 7.922 . 1 347 40 40 ASN HA H 4.986 . 1 348 40 40 ASN HB2 H 3.103 . 2 349 40 40 ASN HB3 H 2.658 . 2 350 40 40 ASN CA C 53.28 . 1 351 40 40 ASN CB C 40 . 1 352 40 40 ASN N N 119 . 1 353 41 41 VAL H H 7.395 . 1 354 41 41 VAL HA H 4.384 . 1 355 41 41 VAL HB H 2.328 . 1 356 41 41 VAL HG1 H 0.933 . 2 357 41 41 VAL HG2 H 0.933 . 2 358 41 41 VAL CA C 61.26 . 1 359 41 41 VAL CB C 32.45 . 1 360 41 41 VAL CG1 C 22.35 . 2 361 41 41 VAL CG2 C 21.35 . 2 362 41 41 VAL N N 117.9 . 1 363 42 42 SER H H 9.022 . 1 364 42 42 SER HA H 4.478 . 1 365 42 42 SER HB2 H 4.228 . 2 366 42 42 SER HB3 H 3.984 . 2 367 42 42 SER CA C 57.76 . 1 368 42 42 SER CB C 65.37 . 1 369 42 42 SER N N 120.5 . 1 370 43 43 THR H H 8.781 . 1 371 43 43 THR HA H 4.114 . 1 372 43 43 THR HB H 3.873 . 1 373 43 43 THR HG2 H 1.238 . 1 374 43 43 THR CA C 66.05 . 1 375 43 43 THR CB C 68.46 . 1 376 43 43 THR CG2 C 22.36 . 1 377 43 43 THR N N 116.3 . 1 378 44 44 SER H H 8.244 . 1 379 44 44 SER HA H 4.114 . 1 380 44 44 SER HB2 H 3.78 . 2 381 44 44 SER HB3 H 3.78 . 2 382 44 44 SER CA C 61.01 . 1 383 44 44 SER CB C 61.01 . 1 384 44 44 SER N N 116 . 1 385 45 45 ASP H H 7.733 . 1 386 45 45 ASP HA H 4.37 . 1 387 45 45 ASP HB2 H 2.866 . 2 388 45 45 ASP HB3 H 2.866 . 2 389 45 45 ASP CA C 57.04 . 1 390 45 45 ASP CB C 40.52 . 1 391 45 45 ASP N N 123.4 . 1 392 46 46 ILE H H 8.054 . 1 393 46 46 ILE HA H 3.533 . 1 394 46 46 ILE HB H 1.903 . 1 395 46 46 ILE HD1 H 0.798 . 1 396 46 46 ILE HG12 H 1.636 . 2 397 46 46 ILE HG13 H 1.317 . 2 398 46 46 ILE HG2 H 1.051 . 1 399 46 46 ILE CA C 64.67 . 1 400 46 46 ILE CB C 37.34 . 1 401 46 46 ILE CD1 C 12.98 . 1 402 46 46 ILE CG1 C 29.35 . 1 403 46 46 ILE CG2 C 17.7 . 1 404 46 46 ILE N N 120.8 . 1 405 47 47 ARG H H 7.796 . 1 406 47 47 ARG HA H 4.069 . 1 407 47 47 ARG HB2 H 1.859 . 2 408 47 47 ARG HB3 H 1.859 . 2 409 47 47 ARG HD2 H 3.143 . 2 410 47 47 ARG HD3 H 3.143 . 2 411 47 47 ARG HG2 H 1.784 . 2 412 47 47 ARG HG3 H 1.659 . 2 413 47 47 ARG CA C 58.7 . 1 414 47 47 ARG CB C 29.91 . 1 415 47 47 ARG CD C 43.12 . 1 416 47 47 ARG CG C 27.07 . 1 417 47 47 ARG N N 119.6 . 1 418 48 48 ARG H H 7.598 . 1 419 48 48 ARG HA H 4.002 . 1 420 48 48 ARG HB2 H 1.758 . 2 421 48 48 ARG HB3 H 1.758 . 2 422 48 48 ARG HD2 H 3.043 . 2 423 48 48 ARG HD3 H 3.043 . 2 424 48 48 ARG HG2 H 1.524 . 2 425 48 48 ARG HG3 H 1.524 . 2 426 48 48 ARG CA C 57.94 . 1 427 48 48 ARG CB C 30.1 . 1 428 48 48 ARG CD C 42.96 . 1 429 48 48 ARG CG C 27.47 . 1 430 48 48 ARG N N 118.5 . 1 431 49 49 LEU H H 7.604 . 1 432 49 49 LEU HA H 4.112 . 1 433 49 49 LEU HB2 H 1.850 . 2 434 49 49 LEU HB3 H 1.472 . 2 435 49 49 LEU HD1 H 0.766 . 2 436 49 49 LEU HD2 H 0.766 . 2 437 49 49 LEU HG H 1.472 . 1 438 49 49 LEU CA C 55.22 . 1 439 49 49 LEU CB C 42.61 . 1 440 49 49 LEU CD1 C 22.64 . 2 441 49 49 LEU CD2 C 22.64 . 2 442 49 49 LEU CG C 25.8 . 1 443 49 49 LEU N N 117.4 . 1 444 50 50 ASN H H 7.764 . 1 445 50 50 ASN HA H 4.315 . 1 446 50 50 ASN HB2 H 3.086 . 2 447 50 50 ASN HB3 H 2.527 . 2 448 50 50 ASN CA C 53.65 . 1 449 50 50 ASN CB C 36.66 . 1 450 50 50 ASN N N 115.2 . 1 451 51 51 ILE H H 7.82 . 1 452 51 51 ILE CA C 58.45 . 1 453 51 51 ILE CB C 38.31 . 1 454 51 51 ILE N N 114.5 . 1 455 52 52 PRO HA H 4.431 . 1 456 52 52 PRO HB2 H 2.33 . 2 457 52 52 PRO HB3 H 1.954 . 2 458 52 52 PRO HD2 H 3.558 . 2 459 52 52 PRO HD3 H 3.558 . 2 460 52 52 PRO HG2 H 1.954 . 2 461 52 52 PRO HG3 H 1.954 . 2 462 52 52 PRO CA C 62.55 . 1 463 52 52 PRO CB C 32.31 . 1 464 52 52 PRO CD C 50.5 . 1 465 52 52 PRO CG C 27.75 . 1 466 53 53 SER H H 8.645 . 1 467 53 53 SER HA H 4.00 . 1 468 53 53 SER HB2 H 3.838 . 2 469 53 53 SER HB3 H 3.838 . 2 470 53 53 SER CA C 60.58 . 1 471 53 53 SER CB C 63.32 . 1 472 53 53 SER N N 114.9 . 1 473 54 54 ASN H H 8.068 . 1 474 54 54 ASN HA H 4.493 . 1 475 54 54 ASN HB2 H 2.933 . 2 476 54 54 ASN HB3 H 2.586 . 2 477 54 54 ASN CA C 53.4 . 1 478 54 54 ASN CB C 36.98 . 1 479 54 54 ASN N N 114.7 . 1 480 55 55 VAL H H 7.6 . 1 481 55 55 VAL HA H 4.008 . 1 482 55 55 VAL HB H 1.906 . 1 483 55 55 VAL HG1 H 0.579 . 2 484 55 55 VAL HG2 H 0.263 . 2 485 55 55 VAL CA C 62.61 . 1 486 55 55 VAL CB C 30.06 . 1 487 55 55 VAL CG1 C 21.01 . 2 488 55 55 VAL CG2 C 21.01 . 2 489 55 55 VAL N N 124.4 . 1 490 56 56 THR H H 8.189 . 1 491 56 56 THR HA H 4.287 . 1 492 56 56 THR HB H 4.287 . 1 493 56 56 THR HG2 H 1.014 . 1 494 56 56 THR CA C 60.66 . 1 495 56 56 THR CB C 69.58 . 1 496 56 56 THR CG2 C 21.63 . 1 497 56 56 THR N N 113.9 . 1 498 57 57 SER H H 7.802 . 1 499 57 57 SER HA H 4.683 . 1 500 57 57 SER HB2 H 3.922 . 2 501 57 57 SER HB3 H 3.922 . 2 502 57 57 SER CA C 57.4 . 1 503 57 57 SER CB C 65.02 . 1 504 57 57 SER N N 116.7 . 1 505 58 58 GLY H H 7.723 . 1 506 58 58 GLY HA2 H 4.364 . 2 507 58 58 GLY HA3 H 3.976 . 2 508 58 58 GLY CA C 44.28 . 1 509 58 58 GLY N N 106.7 . 1 510 59 59 VAL H H 8.455 . 1 511 59 59 VAL HA H 4.656 . 1 512 59 59 VAL HB H 1.627 . 1 513 59 59 VAL HG1 H 0.759 . 2 514 59 59 VAL HG2 H 0.701 . 2 515 59 59 VAL CA C 60.26 . 1 516 59 59 VAL CB C 35.59 . 1 517 59 59 VAL CG1 C 21.71 . 2 518 59 59 VAL CG2 C 21.71 . 2 519 59 59 VAL N N 115.6 . 1 520 60 60 ILE H H 9.504 . 1 521 60 60 ILE HA H 4.671 . 1 522 60 60 ILE HB H 1.665 . 1 523 60 60 ILE HD1 H 0.739 . 1 524 60 60 ILE HG12 H 1.419 . 2 525 60 60 ILE HG13 H 1.419 . 2 526 60 60 ILE HG2 H 0.961 . 1 527 60 60 ILE CA C 60.12 . 1 528 60 60 ILE CB C 39.83 . 1 529 60 60 ILE CD1 C 16.04 . 1 530 60 60 ILE CG1 C 28.72 . 1 531 60 60 ILE CG2 C 17.402 . 1 532 60 60 ILE N N 126 . 1 533 61 61 VAL H H 8.936 . 1 534 61 61 VAL HA H 3.811 . 1 535 61 61 VAL HB H 2.256 . 1 536 61 61 VAL HG1 H 0.8575 . 2 537 61 61 VAL HG2 H 0.2935 . 2 538 61 61 VAL CA C 62.93 . 1 539 61 61 VAL CB C 31.22 . 1 540 61 61 VAL CG1 C 22.47 . 2 541 61 61 VAL CG2 C 22.47 . 2 542 61 61 VAL N N 126.8 . 1 543 62 62 ARG H H 9.037 . 1 544 62 62 ARG HA H 4.15 . 1 545 62 62 ARG HB2 H 1.595 . 2 546 62 62 ARG HB3 H 1.436 . 2 547 62 62 ARG HD2 H 2.958 . 2 548 62 62 ARG HD3 H 2.958 . 2 549 62 62 ARG HG2 H 1.436 . 2 550 62 62 ARG HG3 H 1.436 . 2 551 62 62 ARG CA C 56.53 . 1 552 62 62 ARG CB C 31.54 . 1 553 62 62 ARG CD C 42.88 . 1 554 62 62 ARG CG C 27.13 . 1 555 62 62 ARG N N 130.5 . 1 556 63 63 SER H H 7.314 . 1 557 63 63 SER HA H 4.251 . 1 558 63 63 SER HB2 H 3.747 . 2 559 63 63 SER HB3 H 3.747 . 2 560 63 63 SER CA C 57.57 . 1 561 63 63 SER CB C 64.29 . 1 562 63 63 SER N N 108.5 . 1 563 64 64 VAL H H 8.593 . 1 564 64 64 VAL HA H 4.357 . 1 565 64 64 VAL HB H 1.763 . 1 566 64 64 VAL HG1 H 0.5155 . 2 567 64 64 VAL HG2 H 0.7155 . 2 568 64 64 VAL CA C 61.34 . 1 569 64 64 VAL CB C 34.58 . 1 570 64 64 VAL CG1 C 20.94 . 2 571 64 64 VAL CG2 C 20.94 . 2 572 64 64 VAL N N 121.6 . 1 573 65 65 GLN H H 8.592 . 1 574 65 65 GLN HA H 4.29 . 1 575 65 65 GLN HB2 H 1.951 . 2 576 65 65 GLN HB3 H 1.835 . 2 577 65 65 GLN HG2 H 2.369 . 2 578 65 65 GLN HG3 H 2.262 . 2 579 65 65 GLN CA C 56.1 . 1 580 65 65 GLN CB C 29.72 . 1 581 65 65 GLN CG C 34.3 . 1 582 65 65 GLN N N 128.3 . 1 583 66 66 SER H H 8.758 . 1 584 66 66 SER HA H 4.072 . 1 585 66 66 SER HB2 H 3.834 . 2 586 66 66 SER HB3 H 3.834 . 2 587 66 66 SER CA C 60.03 . 1 588 66 66 SER CB C 63.12 . 1 589 66 66 SER N N 119.3 . 1 590 67 67 ASN H H 8.343 . 1 591 67 67 ASN HA H 4.635 . 1 592 67 67 ASN HB2 H 2.928 . 2 593 67 67 ASN HB3 H 2.779 . 2 594 67 67 ASN CA C 52.9 . 1 595 67 67 ASN CB C 37.35 . 1 596 67 67 ASN N N 116.7 . 1 597 68 68 MET H H 7.032 . 1 598 68 68 MET CB C 33.27 . 1 599 68 68 MET N N 116.8 . 1 600 69 69 PRO HA H 4.347 . 1 601 69 69 PRO HB2 H 2.663 . 2 602 69 69 PRO HB3 H 1.575 . 2 603 69 69 PRO HG2 H 2.197 . 2 604 69 69 PRO HG3 H 2.197 . 2 605 69 69 PRO CA C 66.03 . 1 606 69 69 PRO CB C 32.97 . 1 607 69 69 PRO CG C 27.77 . 1 608 70 70 ALA H H 7.895 . 1 609 70 70 ALA HA H 3.845 . 1 610 70 70 ALA HB H 1.198 . 1 611 70 70 ALA CA C 53.71 . 1 612 70 70 ALA CB C 20.05 . 1 613 70 70 ALA N N 111.8 . 1 614 71 71 ASN H H 7.93 . 1 615 71 71 ASN HA H 4.288 . 1 616 71 71 ASN HB2 H 2.99 . 2 617 71 71 ASN HB3 H 2.862 . 2 618 71 71 ASN CA C 56.2 . 1 619 71 71 ASN CB C 39.41 . 1 620 71 71 ASN N N 119.3 . 1 621 72 72 GLY H H 9.425 . 1 622 72 72 GLY HA2 H 4.073 . 2 623 72 72 GLY HA3 H 3.534 . 2 624 72 72 GLY CA C 45.15 . 1 625 72 72 GLY N N 116.7 . 1 626 73 73 HIS H H 8.282 . 1 627 73 73 HIS HA H 4.505 . 1 628 73 73 HIS HB2 H 3.042 . 2 629 73 73 HIS HB3 H 3.042 . 2 630 73 73 HIS CA C 57.28 . 1 631 73 73 HIS CB C 31.53 . 1 632 73 73 HIS N N 116.7 . 1 633 74 74 LEU H H 7.846 . 1 634 74 74 LEU HA H 4.316 . 1 635 74 74 LEU HB2 H 1.227 . 2 636 74 74 LEU HB3 H 1.227 . 2 637 74 74 LEU HD1 H 0.274 . 2 638 74 74 LEU HD2 H 0.274 . 2 639 74 74 LEU HG H 0.634 . 1 640 74 74 LEU CA C 52.21 . 1 641 74 74 LEU CB C 44.99 . 1 642 74 74 LEU CD1 C 22.51 . 2 643 74 74 LEU CD2 C 22.51 . 2 644 74 74 LEU CG C 26.49 . 1 645 74 74 LEU N N 117.2 . 1 646 75 75 GLU H H 9.096 . 1 647 75 75 GLU HA H 4.348 . 1 648 75 75 GLU HB2 H 1.866 . 2 649 75 75 GLU HB3 H 1.545 . 2 650 75 75 GLU HG2 H 2.152 . 2 651 75 75 GLU HG3 H 2.152 . 2 652 75 75 GLU CA C 53.91 . 1 653 75 75 GLU CB C 33.87 . 1 654 75 75 GLU CG C 35.93 . 1 655 75 75 GLU N N 120.3 . 1 656 76 76 LYS H H 8.324 . 1 657 76 76 LYS HA H 3.303 . 1 658 76 76 LYS HB2 H 1.361 . 2 659 76 76 LYS HB3 H 1.233 . 2 660 76 76 LYS HD2 H 0.886 . 2 661 76 76 LYS HD3 H 0.886 . 2 662 76 76 LYS HE2 H 2.722 . 2 663 76 76 LYS HE3 H 2.722 . 2 664 76 76 LYS HG2 H 0.202 . 2 665 76 76 LYS HG3 H 0.202 . 2 666 76 76 LYS CA C 58.52 . 1 667 76 76 LYS CB C 32.25 . 1 668 76 76 LYS CD C 29.96 . 1 669 76 76 LYS CG C 23.97 . 1 670 76 76 LYS N N 119.7 . 1 671 77 77 TYR H H 9.24 . 1 672 77 77 TYR N N 118.3 . 1 673 78 78 ASP HA H 5.061 . 1 674 78 78 ASP HB2 H 2.548 . 2 675 78 78 ASP HB3 H 2.223 . 2 676 78 78 ASP CA C 55.81 . 1 677 78 78 ASP CB C 41.64 . 1 678 79 79 VAL H H 8.628 . 1 679 79 79 VAL HA H 4.893 . 1 680 79 79 VAL HB H 2.16 . 1 681 79 79 VAL HG1 H 1.022 . 2 682 79 79 VAL HG2 H 0.713 . 2 683 79 79 VAL CA C 60.76 . 1 684 79 79 VAL CB C 33.52 . 1 685 79 79 VAL CG1 C 21.71 . 2 686 79 79 VAL CG2 C 21.71 . 2 687 79 79 VAL N N 120 . 1 688 80 80 ILE H H 9.689 . 1 689 80 80 ILE HA H 4.262 . 1 690 80 80 ILE HB H 1.694 . 1 691 80 80 ILE HD1 H 0.554 . 1 692 80 80 ILE HG2 H 0.855 . 1 693 80 80 ILE CA C 62.31 . 1 694 80 80 ILE CB C 39.37 . 1 695 80 80 ILE CD1 C 14.76 . 1 696 80 80 ILE CG1 C 27.08 . 1 697 80 80 ILE CG2 C 17.29 . 1 698 80 80 ILE N N 128.4 . 1 699 81 81 THR H H 8.838 . 1 700 81 81 THR HA H 4.877 . 1 701 81 81 THR HB H 4.36 . 1 702 81 81 THR HG2 H 1.352 . 1 703 81 81 THR CA C 61.86 . 1 704 81 81 THR CB C 69.56 . 1 705 81 81 THR CG2 C 23.45 . 1 706 81 81 THR N N 114.9 . 1 707 82 82 LYS H H 7.849 . 1 708 82 82 LYS HA H 5.284 . 1 709 82 82 LYS HB2 H 1.703 . 2 710 82 82 LYS HB3 H 1.523 . 2 711 82 82 LYS HD2 H 1.452 . 2 712 82 82 LYS HD3 H 1.452 . 2 713 82 82 LYS HE2 H 2.924 . 2 714 82 82 LYS HE3 H 2.924 . 2 715 82 82 LYS HG2 H 1.273 . 2 716 82 82 LYS HG3 H 1.273 . 2 717 82 82 LYS CA C 55.92 . 1 718 82 82 LYS CB C 38.5 . 1 719 82 82 LYS CD C 30.12 . 1 720 82 82 LYS CE C 42.34 . 1 721 82 82 LYS CG C 25.05 . 1 722 82 82 LYS N N 120.6 . 1 723 83 83 VAL H H 8.495 . 1 724 83 83 VAL HA H 4.635 . 1 725 83 83 VAL HB H 1.733 . 1 726 83 83 VAL HG1 H 0.807 . 2 727 83 83 VAL HG2 H 0.807 . 2 728 83 83 VAL CA C 60.99 . 1 729 83 83 VAL CB C 34.02 . 1 730 83 83 VAL CG1 C 22.09 . 2 731 83 83 VAL CG2 C 22.09 . 2 732 83 83 VAL N N 120.2 . 1 733 84 84 ASP H H 10.22 . 1 734 84 84 ASP CA C 56.58 . 1 735 84 84 ASP CB C 39.08 . 1 736 84 84 ASP N N 129 . 1 737 86 86 LYS HA H 4.511 . 1 738 86 86 LYS HB2 H 1.853 . 2 739 86 86 LYS HB3 H 1.853 . 2 740 86 86 LYS HD2 H 1.651 . 2 741 86 86 LYS HD3 H 1.651 . 2 742 86 86 LYS HE2 H 2.996 . 2 743 86 86 LYS HE3 H 2.996 . 2 744 86 86 LYS HG2 H 1.432 . 2 745 86 86 LYS HG3 H 1.432 . 2 746 86 86 LYS CA C 55.08 . 1 747 86 86 LYS CB C 33.55 . 1 748 86 86 LYS CD C 28.79 . 1 749 86 86 LYS CE C 42.06 . 1 750 86 86 LYS CG C 24.4 . 1 751 87 87 GLU H H 8.828 . 1 752 87 87 GLU HA H 4.532 . 1 753 87 87 GLU HB2 H 3.255 . 2 754 87 87 GLU HB3 H 3.045 . 2 755 87 87 GLU HG2 H 3.686 . 2 756 87 87 GLU HG3 H 3.686 . 2 757 87 87 GLU CA C 55.71 . 1 758 87 87 GLU CB C 30.07 . 1 759 87 87 GLU CG C 35.78 . 1 760 87 87 GLU N N 124.4 . 1 761 88 88 ILE H H 8.16 . 1 762 88 88 ILE HA H 4.351 . 1 763 88 88 ILE HB H 1.810 . 1 764 88 88 ILE HD1 H 0.752 . 1 765 88 88 ILE HG12 H 1.534 . 2 766 88 88 ILE HG13 H 1.179 . 2 767 88 88 ILE HG2 H 0.964 . 1 768 88 88 ILE CA C 57.73 . 1 769 88 88 ILE CG2 C 19.35 . 1 770 88 88 ILE N N 125.5 . 1 771 89 89 ALA H H 9.288 . 1 772 89 89 ALA HA H 4.595 . 1 773 89 89 ALA HB H 1.398 . 1 774 89 89 ALA CA C 51.23 . 1 775 89 89 ALA CB C 20.86 . 1 776 89 89 ALA N N 124.59 . 1 777 90 90 SER H H 7.643 . 1 778 90 90 SER HA H 4.61 . 1 779 90 90 SER HB2 H 4.143 . 2 780 90 90 SER HB3 H 3.833 . 2 781 90 90 SER CA C 56.44 . 1 782 90 90 SER CB C 67.29 . 1 783 90 90 SER N N 110.2 . 1 784 91 91 SER H H 9.875 . 1 785 91 91 SER HA H 4.016 . 1 786 91 91 SER HB2 H 3.731 . 2 787 91 91 SER HB3 H 3.731 . 2 788 91 91 SER CA C 61.19 . 1 789 91 91 SER CB C 62.77 . 1 790 91 91 SER N N 118.9 . 1 791 92 92 THR H H 7.8 . 1 792 92 92 THR HA H 4.032 . 1 793 92 92 THR HB H 3.982 . 1 794 92 92 THR HG2 H 1.203 . 1 795 92 92 THR CA C 65.78 . 1 796 92 92 THR CB C 68.03 . 1 797 92 92 THR CG2 C 22.27 . 1 798 92 92 THR N N 118.1 . 1 799 93 93 ASP H H 7.657 . 1 800 93 93 ASP HA H 4.376 . 1 801 93 93 ASP HB2 H 3.024 . 2 802 93 93 ASP HB3 H 2.817 . 2 803 93 93 ASP CA C 57.17 . 1 804 93 93 ASP CB C 41.12 . 1 805 93 93 ASP N N 123 . 1 806 94 94 LEU H H 7.628 . 1 807 94 94 LEU HA H 3.896 . 1 808 94 94 LEU HB2 H 1.937 . 2 809 94 94 LEU HB3 H 1.937 . 2 810 94 94 LEU HD1 H 0.78 . 2 811 94 94 LEU HD2 H 0.78 . 2 812 94 94 LEU HG H 1.554 . 1 813 94 94 LEU CA C 57.9 . 1 814 94 94 LEU CB C 41.64 . 1 815 94 94 LEU N N 122.1 . 1 816 95 95 GLN H H 8.394 . 1 817 95 95 GLN HA H 3.694 . 1 818 95 95 GLN HB2 H 1.916 . 2 819 95 95 GLN HB3 H 2.099 . 2 820 95 95 GLN HG2 H 2.24 . 2 821 95 95 GLN HG3 H 2.24 . 2 822 95 95 GLN CA C 59.33 . 1 823 95 95 GLN CB C 28.51 . 1 824 95 95 GLN CG C 34.26 . 1 825 95 95 GLN N N 118 . 1 826 96 96 SER H H 8.204 . 1 827 96 96 SER HA H 4.060 . 1 828 96 96 SER HB2 H 4.060 . 2 829 96 96 SER HB3 H 4.060 . 2 830 96 96 SER CA C 61.58 . 1 831 96 96 SER CB C 63.85 . 1 832 96 96 SER N N 113.6 . 1 833 97 97 ALA H H 7.698 . 1 834 97 97 ALA HA H 4.176 . 1 835 97 97 ALA HB H 1.482 . 1 836 97 97 ALA CA C 54.64 . 1 837 97 97 ALA CB C 17.84 . 1 838 97 97 ALA N N 122.4 . 1 839 98 98 LEU H H 8.153 . 1 840 98 98 LEU HA H 3.629 . 1 841 98 98 LEU HB2 H 1.66 . 2 842 98 98 LEU HB3 H 1.66 . 2 843 98 98 LEU HD1 H 0.712 . 2 844 98 98 LEU HD2 H 0.712 . 2 845 98 98 LEU HG H 1.66 . 1 846 98 98 LEU CA C 57.9 . 1 847 98 98 LEU CB C 41.64 . 1 848 98 98 LEU CD1 C 25.34 . 2 849 98 98 LEU CD2 C 24.34 . 2 850 98 98 LEU CG C 26.96 . 1 851 98 98 LEU N N 118.9 . 1 852 99 99 TYR H H 8.256 . 1 853 99 99 TYR HA H 4.377 . 1 854 99 99 TYR HB2 H 3.175 . 2 855 99 99 TYR HB3 H 3.175 . 2 856 99 99 TYR CA C 58.41 . 1 857 99 99 TYR CB C 37.02 . 1 858 99 99 TYR N N 116.4 . 1 859 100 100 ASN H H 7.419 . 1 860 100 100 ASN HA H 4.707 . 1 861 100 100 ASN HB2 H 2.784 . 2 862 100 100 ASN HB3 H 2.629 . 2 863 100 100 ASN CA C 53.36 . 1 864 100 100 ASN CB C 38.95 . 1 865 100 100 ASN N N 114.8 . 1 866 101 101 HIS H H 7.807 . 1 867 101 101 HIS HA H 4.559 . 1 868 101 101 HIS HB2 H 3.213 . 2 869 101 101 HIS HB3 H 3.213 . 2 870 101 101 HIS CA C 56.28 . 1 871 101 101 HIS CB C 31.2 . 1 872 101 101 HIS N N 117.8 . 1 873 102 102 SER H H 8.292 . 1 874 102 102 SER HA H 4.717 . 1 875 102 102 SER HB2 H 3.849 . 2 876 102 102 SER HB3 H 3.598 . 2 877 102 102 SER CA C 56.76 . 1 878 102 102 SER CB C 65.56 . 1 879 102 102 SER N N 114.2 . 1 880 103 103 ILE H H 8.546 . 1 881 103 103 ILE HA H 3.894 . 1 882 103 103 ILE HB H 1.768 . 1 883 103 103 ILE HD1 H 0.578 . 1 884 103 103 ILE HG12 H 1.427 . 2 885 103 103 ILE HG13 H 1.341 . 2 886 103 103 ILE HG2 H 0.828 . 1 887 103 103 ILE CA C 61.69 . 1 888 103 103 ILE CB C 36.46 . 1 889 103 103 ILE CG1 C 27.84 . 1 890 103 103 ILE CG2 C 17.21 . 1 891 103 103 ILE N N 122.5 . 1 892 104 104 GLY H H 8.933 . 1 893 104 104 GLY HA2 H 4.409 . 2 894 104 104 GLY HA3 H 3.373 . 2 895 104 104 GLY CA C 44.58 . 1 896 104 104 GLY N N 116.3 . 1 897 105 105 ASP H H 7.943 . 1 898 105 105 ASP HA H 4.953 . 1 899 105 105 ASP HB2 H 2.883 . 2 900 105 105 ASP HB3 H 2.762 . 2 901 105 105 ASP CA C 54.42 . 1 902 105 105 ASP CB C 41.72 . 1 903 105 105 ASP N N 121.2 . 1 904 106 106 THR H H 8.537 . 1 905 106 106 THR HA H 4.957 . 1 906 106 106 THR HB H 3.796 . 1 907 106 106 THR HG2 H 0.886 . 1 908 106 106 THR CA C 61.72 . 1 909 106 106 THR CB C 70.02 . 1 910 106 106 THR CG2 C 21.81 . 1 911 106 106 THR N N 115.4 . 1 912 107 107 ILE H H 8.726 . 1 913 107 107 ILE HA H 4.609 . 1 914 107 107 ILE HB H 1.261 . 1 915 107 107 ILE HD1 H 0.397 . 1 916 107 107 ILE HG12 H 0.895 . 2 917 107 107 ILE HG13 H 0.895 . 2 918 107 107 ILE HG2 H 0.561 . 1 919 107 107 ILE CA C 58.89 . 1 920 107 107 ILE CB C 41.61 . 1 921 107 107 ILE CG1 C 26.12 . 1 922 107 107 ILE CG2 C 16.24 . 1 923 107 107 ILE N N 122 . 1 924 108 108 LYS H H 8.551 . 1 925 108 108 LYS HA H 5.059 . 1 926 108 108 LYS HB2 H 1.665 . 2 927 108 108 LYS HB3 H 1.546 . 2 928 108 108 LYS HD2 H 1.638 . 2 929 108 108 LYS HD3 H 1.638 . 2 930 108 108 LYS HE2 H 2.776 . 2 931 108 108 LYS HE3 H 2.776 . 2 932 108 108 LYS HG2 H 1.382 . 2 933 108 108 LYS HG3 H 1.382 . 2 934 108 108 LYS CA C 54.81 . 1 935 108 108 LYS CB C 34.53 . 1 936 108 108 LYS CD C 29.52 . 1 937 108 108 LYS CE C 41.81 . 1 938 108 108 LYS CG C 25.03 . 1 939 108 108 LYS N N 125.7 . 1 940 109 109 ILE H H 9.417 . 1 941 109 109 ILE HA H 4.83 . 1 942 109 109 ILE HB H 1.829 . 1 943 109 109 ILE HD1 H 0.691 . 1 944 109 109 ILE HG12 H 1.460 . 2 945 109 109 ILE HG13 H 1.309 . 2 946 109 109 ILE HG2 H 1.005 . 1 947 109 109 ILE CA C 59.6 . 1 948 109 109 ILE CB C 39.7 . 1 949 109 109 ILE CD1 C 12.83 . 1 950 109 109 ILE CG1 C 27.81 . 1 951 109 109 ILE CG2 C 19.27 . 1 952 109 109 ILE N N 128.5 . 1 953 110 110 THR H H 8.836 . 1 954 110 110 THR HA H 5.133 . 1 955 110 110 THR HB H 3.797 . 1 956 110 110 THR HG2 H 1.023 . 1 957 110 110 THR CA C 62.1 . 1 958 110 110 THR CB C 69.44 . 1 959 110 110 THR CG2 C 21.54 . 1 960 110 110 THR N N 126.4 . 1 961 111 111 TYR H H 8.914 . 1 962 111 111 TYR HA H 5.881 . 1 963 111 111 TYR HB2 H 2.593 . 2 964 111 111 TYR HB3 H 2.593 . 2 965 111 111 TYR CA C 55.05 . 1 966 111 111 TYR CB C 41.77 . 1 967 111 111 TYR N N 124.4 . 1 968 112 112 TYR H H 9.482 . 1 969 112 112 TYR HA H 5.110 . 1 970 112 112 TYR HB2 H 2.837 . 2 971 112 112 TYR HB3 H 2.837 . 2 972 112 112 TYR CA C 57.28 . 1 973 112 112 TYR CB C 41.51 . 1 974 112 112 TYR N N 117.4 . 1 975 113 113 ARG H H 8.903 . 1 976 113 113 ARG HA H 4.804 . 1 977 113 113 ARG HB2 H 2.316 . 2 978 113 113 ARG HB3 H 1.524 . 2 979 113 113 ARG HD2 H 3.278 . 2 980 113 113 ARG HD3 H 3.278 . 2 981 113 113 ARG HG2 H 1.765 . 2 982 113 113 ARG HG3 H 1.765 . 2 983 113 113 ARG CA C 55.36 . 1 984 113 113 ARG CB C 34.48 . 1 985 113 113 ARG CG C 25.31 . 1 986 113 113 ARG N N 123.68 . 1 987 114 114 ASN H H 9.946 . 1 988 114 114 ASN HA H 4.535 . 1 989 114 114 ASN HB2 H 3.132 . 2 990 114 114 ASN HB3 H 2.717 . 2 991 114 114 ASN CA C 54.53 . 1 992 114 114 ASN CB C 37.64 . 1 993 114 114 ASN N N 129.6 . 1 994 115 115 GLY H H 9.589 . 1 995 115 115 GLY HA2 H 4.197 . 2 996 115 115 GLY HA3 H 3.841 . 2 997 115 115 GLY CA C 46.15 . 1 998 115 115 GLY N N 104.1 . 1 999 116 116 LYS H H 7.907 . 1 1000 116 116 LYS HA H 4.631 . 1 1001 116 116 LYS HB2 H 1.777 . 2 1002 116 116 LYS HB3 H 1.777 . 2 1003 116 116 LYS HD2 H 1.698 . 2 1004 116 116 LYS HD3 H 1.698 . 2 1005 116 116 LYS HE2 H 3.004 . 2 1006 116 116 LYS HE3 H 3.004 . 2 1007 116 116 LYS HG2 H 1.375 . 2 1008 116 116 LYS HG3 H 1.375 . 2 1009 116 116 LYS CA C 54.63 . 1 1010 116 116 LYS CB C 35.41 . 1 1011 116 116 LYS CD C 29.15 . 1 1012 116 116 LYS CE C 42.12 . 1 1013 116 116 LYS CG C 24.5 . 1 1014 116 116 LYS N N 121.1 . 1 1015 117 117 GLU H H 8.354 . 1 1016 117 117 GLU HA H 3.435 . 1 1017 117 117 GLU HB2 H 1.577 . 2 1018 117 117 GLU HB3 H 1.304 . 2 1019 117 117 GLU HG2 H 2.033 . 2 1020 117 117 GLU HG3 H 2.033 . 2 1021 117 117 GLU CA C 55.89 . 1 1022 117 117 GLU CB C 30.54 . 1 1023 117 117 GLU CG C 37.17 . 1 1024 117 117 GLU N N 125.4 . 1 1025 118 118 GLU H H 9.105 . 1 1026 118 118 GLU HA H 3.435 . 1 1027 118 118 GLU HB2 H 1.69 . 2 1028 118 118 GLU HB3 H 0.6995 . 2 1029 118 118 GLU HG2 H 1.96 . 2 1030 118 118 GLU HG3 H 1.96 . 2 1031 118 118 GLU CA C 54.53 . 1 1032 118 118 GLU CB C 33.01 . 1 1033 118 118 GLU CG C 35.38 . 1 1034 118 118 GLU N N 129.7 . 1 1035 119 119 THR H H 8.09 . 1 1036 119 119 THR HA H 5.521 . 1 1037 119 119 THR HB H 3.786 . 1 1038 119 119 THR HG2 H 1.057 . 1 1039 119 119 THR CA C 60.09 . 1 1040 119 119 THR CB C 72.56 . 1 1041 119 119 THR CG2 C 21.7 . 1 1042 119 119 THR N N 110.6 . 1 1043 120 120 THR H H 9.054 . 1 1044 120 120 THR HA H 4.832 . 1 1045 120 120 THR HB H 4.449 . 1 1046 120 120 THR HG2 H 1.111 . 1 1047 120 120 THR CA C 60.27 . 1 1048 120 120 THR CB C 70.15 . 1 1049 120 120 THR CG2 C 21.69 . 1 1050 120 120 THR N N 118 . 1 1051 121 121 SER H H 8.237 . 1 1052 121 121 SER HA H 5.393 . 1 1053 121 121 SER HB2 H 3.646 . 2 1054 121 121 SER HB3 H 3.532 . 2 1055 121 121 SER CA C 57.2 . 1 1056 121 121 SER CB C 64.26 . 1 1057 121 121 SER N N 122.6 . 1 1058 122 122 ILE H H 8.876 . 1 1059 122 122 ILE HA H 3.72 . 1 1060 122 122 ILE HB H 1.236 . 1 1061 122 122 ILE HD1 H 0.204 . 1 1062 122 122 ILE HG12 H 0.553 . 2 1063 122 122 ILE HG13 H 0.553 . 2 1064 122 122 ILE HG2 H 0.407 . 1 1065 122 122 ILE CA C 59.87 . 1 1066 122 122 ILE CB C 41.47 . 1 1067 122 122 ILE CD1 C 14.74 . 1 1068 122 122 ILE CG1 C 27.03 . 1 1069 122 122 ILE CG2 C 17.57 . 1 1070 122 122 ILE N N 124.3 . 1 1071 123 123 LYS H H 8.578 . 1 1072 123 123 LYS HA H 4.488 . 1 1073 123 123 LYS HB2 H 1.704 . 2 1074 123 123 LYS HB3 H 1.549 . 2 1075 123 123 LYS HE2 H 2.944 . 2 1076 123 123 LYS HE3 H 2.840 . 2 1077 123 123 LYS HG2 H 1.119 . 2 1078 123 123 LYS HG3 H 1.119 . 2 1079 123 123 LYS CA C 55.12 . 1 1080 123 123 LYS CB C 32.52 . 1 1081 123 123 LYS CD C 28.9 . 1 1082 123 123 LYS CE C 42.15 . 1 1083 123 123 LYS CG C 24.78 . 1 1084 123 123 LYS N N 128.595 . 1 1085 124 124 LEU H H 8.904 . 1 1086 124 124 LEU HA H 4.261 . 1 1087 124 124 LEU HB2 H 1.948 . 2 1088 124 124 LEU HB3 H 1.447 . 2 1089 124 124 LEU HD1 H 0.529 . 2 1090 124 124 LEU HD2 H 0.529 . 2 1091 124 124 LEU HG H 1.447 . 1 1092 124 124 LEU CA C 53.66 . 1 1093 124 124 LEU CB C 39.31 . 1 1094 124 124 LEU CD1 C 21.86 . 2 1095 124 124 LEU CD2 C 21.86 . 2 1096 124 124 LEU CG C 25.95 . 1 1097 124 124 LEU N N 127.9 . 1 1098 125 125 ASN H H 7.713 . 1 1099 125 125 ASN HA H 4.768 . 1 1100 125 125 ASN HB2 H 2.96 . 2 1101 125 125 ASN HB3 H 2.487 . 2 1102 125 125 ASN CA C 52.28 . 1 1103 125 125 ASN CB C 39.2 . 1 1104 125 125 ASN N N 120.9 . 1 1105 126 126 LYS H H 8.033 . 1 1106 126 126 LYS HA H 4.636 . 1 1107 126 126 LYS HB2 H 1.74 . 2 1108 126 126 LYS HB3 H 1.593 . 2 1109 126 126 LYS HD2 H 1.593 . 2 1110 126 126 LYS HD3 H 1.593 . 2 1111 126 126 LYS HE2 H 2.935 . 2 1112 126 126 LYS HE3 H 2.935 . 2 1113 126 126 LYS HG2 H 1.369 . 2 1114 126 126 LYS HG3 H 1.369 . 2 1115 126 126 LYS CA C 54.72 . 1 1116 126 126 LYS CB C 35.83 . 1 1117 126 126 LYS CD C 28.85 . 1 1118 126 126 LYS CE C 42.23 . 1 1119 126 126 LYS CG C 23.49 . 1 1120 126 126 LYS N N 118.6 . 1 1121 127 127 LEU H H 8.033 . 1 1122 127 127 LEU HA H 4.488 . 1 1123 127 127 LEU HB2 H 1.485 . 2 1124 127 127 LEU HB3 H 1.411 . 2 1125 127 127 LEU HD1 H 0.706 . 2 1126 127 127 LEU HD2 H 0.784 . 2 1127 127 127 LEU HG H 1.371 . 1 1128 127 127 LEU CA C 54.49 . 1 1129 127 127 LEU CB C 43.56 . 1 1130 127 127 LEU CD1 C 24.53 . 2 1131 127 127 LEU CD2 C 24.53 . 2 1132 127 127 LEU CG C 27 . 1 1133 127 127 LEU N N 124.8 . 1 1134 128 128 GLU H H 8.559 . 1 1135 128 128 GLU N N 120.9 . 1 stop_ save_