data_18484 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Conformational analysis of StrH, the surface-attached exo- -D-N-acetylglucosaminidase from Streptococcus pneumoniae. ; _BMRB_accession_number 18484 _BMRB_flat_file_name bmr18484.str _Entry_type original _Submission_date 2012-05-28 _Accession_date 2012-05-28 _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 Pluvinage Benjamin . . 2 Chitayat Seth . . 3 Ficko-Blean Elizabeth . . 4 Abbott 'D. Wade' . . 5 Kunjachen 'Jobby Maroor' . . 6 Grondin Julie . . 7 Spencer Holly . . 8 Smith Steven . . 9 Boraston Alisdair . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 545 "13C chemical shifts" 309 "15N chemical shifts" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-07 update BMRB 'update entry citation' 2012-11-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformational Analysis of StrH, the Surface-Attached exo--d-N-Acetylglucosaminidase from Streptococcus pneumoniae.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23154168 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pluvinage Benjamin . . 2 Chitayat Seth . . 3 Ficko-Blean Elizabeth . . 4 Abbott 'D. Wade' . . 5 Kunjachen 'Jobby Maroor' . . 6 Grondin Julie . . 7 Spencer Holly L. . 8 Smith Steven P. . 9 Boraston Alisdair B. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 425 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 334 _Page_last 349 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name G5 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label G5 $G5 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_G5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 12154.605 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; MGSSHHHHHSSGLVPRGSHM SLDENEVAANVETRPELITR TEEIPFEVIKKENPNLPAGQ ENIITAGVKGERTHYISVLT ENGKTTETVLDSQVTKEVIN QVVEVGAPVTH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 SER 11 SER 12 GLY 13 LEU 14 VAL 15 PRO 16 ARG 17 GLY 18 SER 19 HIS 20 MET 21 SER 22 LEU 23 ASP 24 GLU 25 ASN 26 GLU 27 VAL 28 ALA 29 ALA 30 ASN 31 VAL 32 GLU 33 THR 34 ARG 35 PRO 36 GLU 37 LEU 38 ILE 39 THR 40 ARG 41 THR 42 GLU 43 GLU 44 ILE 45 PRO 46 PHE 47 GLU 48 VAL 49 ILE 50 LYS 51 LYS 52 GLU 53 ASN 54 PRO 55 ASN 56 LEU 57 PRO 58 ALA 59 GLY 60 GLN 61 GLU 62 ASN 63 ILE 64 ILE 65 THR 66 ALA 67 GLY 68 VAL 69 LYS 70 GLY 71 GLU 72 ARG 73 THR 74 HIS 75 TYR 76 ILE 77 SER 78 VAL 79 LEU 80 THR 81 GLU 82 ASN 83 GLY 84 LYS 85 THR 86 THR 87 GLU 88 THR 89 VAL 90 LEU 91 ASP 92 SER 93 GLN 94 VAL 95 THR 96 LYS 97 GLU 98 VAL 99 ILE 100 ASN 101 GLN 102 VAL 103 VAL 104 GLU 105 VAL 106 GLY 107 ALA 108 PRO 109 VAL 110 THR 111 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2LTJ "Conformational Analysis Of Strh, The Surface-attached Exo- Beta-d-n- Acetylglucosaminidase From Streptococcus Pneumoniae" 90.99 112 100.00 100.00 1.04e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $G5 'Streptococcus pneumoniae' 1313 Bacteria . Streptococcus pneumoniae 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 $G5 'recombinant technology' . Escherichia coli . pet-28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_G5_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $G5 1 mM '[U-100% 13C; U-100% 15N]' TRIS 25 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' DSS 0.5 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % '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_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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 $G5_sample save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $G5_sample save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $G5_sample save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $G5_sample save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $G5_sample save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $G5_sample save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $G5_sample save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $G5_sample save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $G5_sample save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $G5_sample save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $G5_sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.025 . M 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '3D C(CO)NH' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $G5_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name G5 _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 GLY H H 8.459 0.000 . 2 2 2 GLY N N 110.403 0.000 . 3 10 10 SER HA H 4.435 0.000 . 4 10 10 SER HB2 H 3.877 0.000 . 5 10 10 SER HB3 H 3.877 0.000 . 6 11 11 SER CA C 57.649 0.000 . 7 11 11 SER CB C 62.672 0.000 . 8 12 12 GLY H H 8.365 0.000 . 9 12 12 GLY HA2 H 3.935 0.000 . 10 12 12 GLY HA3 H 3.935 0.000 . 11 12 12 GLY CA C 45.312 0.000 . 12 12 12 GLY N N 110.471 0.000 . 13 13 13 LEU H H 8.024 0.000 . 14 13 13 LEU HA H 4.327 0.000 . 15 13 13 LEU HB2 H 1.541 0.000 . 16 13 13 LEU HB3 H 1.541 0.000 . 17 13 13 LEU HG H 1.541 0.000 . 18 13 13 LEU HD1 H 0.830 0.000 . 19 13 13 LEU HD2 H 0.830 0.000 . 20 13 13 LEU CA C 55.573 0.000 . 21 13 13 LEU CB C 42.428 0.000 . 22 13 13 LEU CG C 30.445 0.000 . 23 13 13 LEU CD1 C 20.181 0.000 . 24 13 13 LEU CD2 C 26.864 0.000 . 25 13 13 LEU N N 121.432 0.000 . 26 14 14 VAL H H 8.062 0.000 . 27 14 14 VAL N N 122.309 0.000 . 28 16 16 ARG H H 8.465 0.000 . 29 16 16 ARG HA H 4.312 0.000 . 30 16 16 ARG HB2 H 1.868 0.000 . 31 16 16 ARG HB3 H 2.025 0.000 . 32 16 16 ARG HG2 H 1.679 0.000 . 33 16 16 ARG HG3 H 1.679 0.000 . 34 16 16 ARG HD2 H 3.217 0.000 . 35 16 16 ARG HD3 H 3.155 0.000 . 36 16 16 ARG CA C 56.102 0.000 . 37 16 16 ARG CB C 30.891 0.000 . 38 16 16 ARG CG C 26.863 0.000 . 39 16 16 ARG CD C 43.173 0.000 . 40 16 16 ARG N N 121.951 0.000 . 41 20 20 MET HA H 4.435 0.000 . 42 20 20 MET HB2 H 1.927 0.000 . 43 20 20 MET HB3 H 2.042 0.000 . 44 20 20 MET HG2 H 2.426 0.000 . 45 20 20 MET HG3 H 2.426 0.000 . 46 20 20 MET HE H 1.918 0.000 . 47 20 20 MET CA C 55.500 0.000 . 48 20 20 MET CB C 32.070 0.000 . 49 21 21 SER H H 8.332 0.000 . 50 21 21 SER HA H 4.435 0.000 . 51 21 21 SER HB2 H 3.841 0.000 . 52 21 21 SER HB3 H 3.841 0.000 . 53 21 21 SER CA C 57.066 0.000 . 54 21 21 SER CB C 62.566 0.000 . 55 21 21 SER N N 117.005 0.000 . 56 22 22 LEU H H 8.340 0.000 . 57 22 22 LEU HA H 4.348 0.000 . 58 22 22 LEU HB2 H 1.606 0.000 . 59 22 22 LEU HB3 H 1.606 0.000 . 60 22 22 LEU HG H 1.606 0.000 . 61 22 22 LEU HD1 H 0.896 0.000 . 62 22 22 LEU HD2 H 0.867 0.000 . 63 22 22 LEU CA C 55.471 0.000 . 64 22 22 LEU CB C 42.322 0.000 . 65 22 22 LEU CG C 27.044 0.000 . 66 22 22 LEU CD1 C 21.904 0.000 . 67 22 22 LEU CD2 C 23.026 0.000 . 68 22 22 LEU N N 124.083 0.000 . 69 23 23 ASP H H 8.312 0.000 . 70 23 23 ASP HA H 4.566 0.000 . 71 23 23 ASP HB2 H 2.702 0.000 . 72 23 23 ASP HB3 H 2.578 0.000 . 73 23 23 ASP CA C 54.687 0.000 . 74 23 23 ASP CB C 41.553 0.000 . 75 23 23 ASP N N 120.867 0.000 . 76 24 24 GLU H H 8.411 0.000 . 77 24 24 GLU HA H 4.566 0.000 . 78 24 24 GLU HB2 H 1.933 0.000 . 79 24 24 GLU HB3 H 1.933 0.000 . 80 24 24 GLU HG2 H 2.237 0.000 . 81 24 24 GLU HG3 H 2.240 0.000 . 82 24 24 GLU CA C 56.921 0.000 . 83 24 24 GLU CB C 30.015 0.000 . 84 24 24 GLU CG C 36.126 0.000 . 85 24 24 GLU N N 121.470 0.000 . 86 25 25 ASN H H 8.436 0.000 . 87 25 25 ASN HA H 4.707 0.000 . 88 25 25 ASN HB2 H 2.863 0.000 . 89 25 25 ASN HB3 H 2.644 0.000 . 90 25 25 ASN CA C 53.593 0.000 . 91 25 25 ASN CB C 39.188 0.000 . 92 25 25 ASN N N 118.582 0.000 . 93 26 26 GLU H H 8.196 0.000 . 94 26 26 GLU HA H 4.247 0.000 . 95 26 26 GLU HB2 H 2.068 0.000 . 96 26 26 GLU HB3 H 1.933 0.000 . 97 26 26 GLU HG2 H 2.230 0.000 . 98 26 26 GLU HG3 H 2.230 0.000 . 99 26 26 GLU CA C 56.310 0.000 . 100 26 26 GLU CB C 30.342 0.000 . 101 26 26 GLU CG C 36.296 0.000 . 102 26 26 GLU N N 121.262 0.000 . 103 27 27 VAL H H 8.092 0.000 . 104 27 27 VAL HA H 4.036 0.000 . 105 27 27 VAL HB H 2.034 0.000 . 106 27 27 VAL HG1 H 0.917 0.000 . 107 27 27 VAL HG2 H 0.815 0.000 . 108 27 27 VAL CA C 62.396 0.000 . 109 27 27 VAL CB C 32.770 0.000 . 110 27 27 VAL CG1 C 21.485 0.000 . 111 27 27 VAL CG2 C 21.485 0.000 . 112 27 27 VAL N N 121.381 0.000 . 113 28 28 ALA H H 8.280 0.000 . 114 28 28 ALA HA H 4.300 0.000 . 115 28 28 ALA HB H 1.392 0.000 . 116 28 28 ALA CA C 52.388 0.000 . 117 28 28 ALA CB C 20.383 0.000 . 118 28 28 ALA N N 127.549 0.000 . 119 29 29 ALA H H 8.182 0.000 . 120 29 29 ALA HA H 4.257 0.000 . 121 29 29 ALA HB H 1.362 0.000 . 122 29 29 ALA CA C 52.737 0.000 . 123 29 29 ALA CB C 20.585 0.000 . 124 29 29 ALA N N 122.963 0.000 . 125 30 30 ASN H H 8.323 0.000 . 126 30 30 ASN HA H 4.697 0.000 . 127 30 30 ASN HB2 H 2.802 0.000 . 128 30 30 ASN HB3 H 2.723 0.000 . 129 30 30 ASN CA C 53.107 0.000 . 130 30 30 ASN CB C 38.876 0.000 . 131 30 30 ASN N N 117.863 0.000 . 132 31 31 VAL H H 8.041 0.000 . 133 31 31 VAL HA H 4.131 0.000 . 134 31 31 VAL HB H 2.092 0.000 . 135 31 31 VAL HG1 H 0.910 0.000 . 136 31 31 VAL HG2 H 0.868 0.000 . 137 31 31 VAL CA C 60.983 0.000 . 138 31 31 VAL CB C 32.827 0.000 . 139 31 31 VAL CG1 C 22.706 0.000 . 140 31 31 VAL CG2 C 22.706 0.000 . 141 31 31 VAL N N 120.074 0.000 . 142 32 32 GLU H H 8.487 0.000 . 143 32 32 GLU HA H 4.339 0.000 . 144 32 32 GLU HB2 H 1.982 0.000 . 145 32 32 GLU HB3 H 1.982 0.000 . 146 32 32 GLU HG2 H 2.242 0.000 . 147 32 32 GLU HG3 H 2.242 0.000 . 148 32 32 GLU CA C 56.728 0.000 . 149 32 32 GLU CB C 30.439 0.000 . 150 32 32 GLU CG C 36.041 0.000 . 151 32 32 GLU N N 124.378 0.000 . 152 33 33 THR H H 8.224 0.000 . 153 33 33 THR HA H 4.312 0.000 . 154 33 33 THR HB H 4.129 0.000 . 155 33 33 THR HG2 H 1.213 0.000 . 156 33 33 THR CA C 60.472 0.000 . 157 33 33 THR CB C 68.412 0.000 . 158 33 33 THR CG2 C 23.216 0.000 . 159 33 33 THR N N 116.772 0.000 . 160 34 34 ARG H H 8.438 0.000 . 161 34 34 ARG HA H 4.732 0.000 . 162 34 34 ARG HB2 H 1.887 0.000 . 163 34 34 ARG HB3 H 1.755 0.000 . 164 34 34 ARG HG2 H 1.667 0.000 . 165 34 34 ARG HG3 H 1.667 0.000 . 166 34 34 ARG HD2 H 3.218 0.000 . 167 34 34 ARG HD3 H 3.218 0.000 . 168 34 34 ARG CA C 53.635 0.000 . 169 34 34 ARG CB C 30.581 0.000 . 170 34 34 ARG CG C 26.815 0.000 . 171 34 34 ARG CD C 43.178 0.000 . 172 34 34 ARG N N 124.955 0.000 . 173 35 35 PRO HA H 4.667 0.000 . 174 35 35 PRO HB2 H 1.864 0.000 . 175 35 35 PRO HB3 H 2.162 0.000 . 176 35 35 PRO HD2 H 3.782 0.000 . 177 35 35 PRO HD3 H 3.660 0.000 . 178 35 35 PRO CA C 61.995 0.000 . 179 35 35 PRO CB C 32.459 0.000 . 180 35 35 PRO CD C 50.606 0.000 . 181 36 36 GLU H H 8.663 0.000 . 182 36 36 GLU HA H 4.509 0.000 . 183 36 36 GLU HB2 H 2.047 0.000 . 184 36 36 GLU HB3 H 1.944 0.000 . 185 36 36 GLU HG2 H 2.267 0.000 . 186 36 36 GLU HG3 H 2.206 0.000 . 187 36 36 GLU CA C 55.563 0.000 . 188 36 36 GLU CB C 31.628 0.000 . 189 36 36 GLU CG C 36.211 0.000 . 190 36 36 GLU N N 121.398 0.000 . 191 37 37 LEU H H 8.352 0.000 . 192 37 37 LEU HA H 5.240 0.000 . 193 37 37 LEU HB2 H 1.645 0.000 . 194 37 37 LEU HB3 H 1.645 0.000 . 195 37 37 LEU HG H 1.618 0.000 . 196 37 37 LEU HD1 H 0.865 0.000 . 197 37 37 LEU HD2 H 0.917 0.000 . 198 37 37 LEU CA C 54.120 0.000 . 199 37 37 LEU CB C 42.407 0.000 . 200 37 37 LEU CG C 27.532 0.000 . 201 37 37 LEU CD1 C 21.392 0.000 . 202 37 37 LEU CD2 C 20.430 0.000 . 203 37 37 LEU N N 125.233 0.000 . 204 38 38 ILE H H 9.224 0.000 . 205 38 38 ILE HA H 4.775 0.000 . 206 38 38 ILE HB H 1.940 0.000 . 207 38 38 ILE HG12 H 1.216 0.000 . 208 38 38 ILE HG13 H 1.001 0.000 . 209 38 38 ILE HG2 H 0.857 0.000 . 210 38 38 ILE HD1 H 0.735 0.000 . 211 38 38 ILE CA C 58.065 0.000 . 212 38 38 ILE CB C 41.790 0.000 . 213 38 38 ILE CG1 C 26.769 0.000 . 214 38 38 ILE CG2 C 18.681 0.000 . 215 38 38 ILE CD1 C 15.038 0.000 . 216 38 38 ILE N N 121.904 0.000 . 217 39 39 THR H H 8.077 0.000 . 218 39 39 THR HA H 5.443 0.000 . 219 39 39 THR HB H 3.774 0.000 . 220 39 39 THR HG2 H 0.863 0.000 . 221 39 39 THR CA C 57.825 0.000 . 222 39 39 THR CB C 70.337 0.000 . 223 39 39 THR CG2 C 22.820 0.000 . 224 39 39 THR N N 111.692 0.000 . 225 40 40 ARG H H 8.558 0.000 . 226 40 40 ARG HA H 4.707 0.000 . 227 40 40 ARG HB2 H 1.778 0.000 . 228 40 40 ARG HB3 H 1.594 0.000 . 229 40 40 ARG HG2 H 1.613 0.000 . 230 40 40 ARG HG3 H 1.519 0.000 . 231 40 40 ARG HD2 H 3.213 0.000 . 232 40 40 ARG HD3 H 3.017 0.000 . 233 40 40 ARG HE H 7.150 0.000 . 234 40 40 ARG CA C 55.674 0.000 . 235 40 40 ARG CB C 34.932 0.000 . 236 40 40 ARG CG C 28.503 0.000 . 237 40 40 ARG CD C 43.575 0.000 . 238 40 40 ARG N N 121.666 0.000 . 239 40 40 ARG NE N 133.758 0.000 . 240 41 41 THR H H 8.532 0.000 . 241 41 41 THR HA H 5.345 0.000 . 242 41 41 THR HB H 3.948 0.000 . 243 41 41 THR HG2 H 1.070 0.000 . 244 41 41 THR CA C 59.028 0.000 . 245 41 41 THR CB C 70.332 0.000 . 246 41 41 THR CG2 C 22.934 0.000 . 247 41 41 THR N N 115.335 0.000 . 248 42 42 GLU H H 9.049 0.000 . 249 42 42 GLU HA H 4.705 0.000 . 250 42 42 GLU HB2 H 2.030 0.000 . 251 42 42 GLU HB3 H 1.970 0.000 . 252 42 42 GLU HG2 H 2.234 0.000 . 253 42 42 GLU HG3 H 2.234 0.000 . 254 42 42 GLU CA C 54.318 0.000 . 255 42 42 GLU CB C 33.984 0.000 . 256 42 42 GLU CG C 36.093 0.000 . 257 42 42 GLU N N 122.278 0.000 . 258 43 43 GLU H H 8.722 0.000 . 259 43 43 GLU HA H 4.659 0.000 . 260 43 43 GLU HB2 H 1.967 0.000 . 261 43 43 GLU HB3 H 1.865 0.000 . 262 43 43 GLU HG2 H 2.287 0.000 . 263 43 43 GLU HG3 H 2.257 0.000 . 264 43 43 GLU CA C 56.074 0.000 . 265 43 43 GLU CB C 31.559 0.000 . 266 43 43 GLU CG C 37.162 0.000 . 267 43 43 GLU N N 122.782 0.000 . 268 44 44 ILE H H 7.740 0.000 . 269 44 44 ILE HA H 4.557 0.000 . 270 44 44 ILE HB H 1.256 0.000 . 271 44 44 ILE HG12 H 1.339 0.000 . 272 44 44 ILE HG13 H 0.874 0.000 . 273 44 44 ILE HG2 H 0.975 0.000 . 274 44 44 ILE HD1 H 0.835 0.000 . 275 44 44 ILE CA C 55.622 0.000 . 276 44 44 ILE CB C 40.902 0.000 . 277 44 44 ILE CG1 C 26.575 0.000 . 278 44 44 ILE CG2 C 18.184 0.000 . 279 44 44 ILE CD1 C 15.777 0.000 . 280 44 44 ILE N N 123.255 0.000 . 281 45 45 PRO HA H 4.177 0.000 . 282 45 45 PRO HB2 H 1.738 0.000 . 283 45 45 PRO HB3 H 2.149 0.000 . 284 45 45 PRO HG2 H 1.962 0.000 . 285 45 45 PRO HG3 H 1.905 0.000 . 286 45 45 PRO HD2 H 3.771 0.000 . 287 45 45 PRO HD3 H 3.726 0.000 . 288 45 45 PRO CA C 61.978 0.000 . 289 45 45 PRO CB C 32.314 0.000 . 290 45 45 PRO CG C 26.575 0.000 . 291 45 45 PRO CD C 51.257 0.000 . 292 46 46 PHE H H 6.912 0.000 . 293 46 46 PHE HA H 4.913 0.000 . 294 46 46 PHE HB2 H 3.596 0.000 . 295 46 46 PHE HB3 H 2.824 0.000 . 296 46 46 PHE HD2 H 6.918 0.000 . 297 46 46 PHE HE2 H 7.145 0.000 . 298 46 46 PHE HZ H 7.313 0.000 . 299 46 46 PHE CA C 54.749 0.000 . 300 46 46 PHE CB C 42.057 0.000 . 301 46 46 PHE N N 114.670 0.000 . 302 47 47 GLU H H 8.271 0.000 . 303 47 47 GLU HA H 4.600 0.000 . 304 47 47 GLU HB2 H 1.993 0.000 . 305 47 47 GLU HB3 H 1.676 0.000 . 306 47 47 GLU HG2 H 2.270 0.000 . 307 47 47 GLU HG3 H 2.189 0.000 . 308 47 47 GLU CA C 54.771 0.000 . 309 47 47 GLU CB C 32.338 0.000 . 310 47 47 GLU CG C 36.657 0.000 . 311 47 47 GLU N N 120.217 0.000 . 312 48 48 VAL H H 8.625 0.000 . 313 48 48 VAL HA H 4.734 0.000 . 314 48 48 VAL HB H 1.996 0.000 . 315 48 48 VAL HG1 H 1.053 0.000 . 316 48 48 VAL HG2 H 0.840 0.000 . 317 48 48 VAL CA C 61.472 0.000 . 318 48 48 VAL CB C 32.699 0.000 . 319 48 48 VAL CG1 C 22.274 0.000 . 320 48 48 VAL CG2 C 22.996 0.000 . 321 48 48 VAL N N 121.331 0.000 . 322 49 49 ILE H H 9.505 0.000 . 323 49 49 ILE HA H 4.205 0.000 . 324 49 49 ILE HB H 2.011 0.000 . 325 49 49 ILE HG12 H 1.414 0.000 . 326 49 49 ILE HG13 H 1.242 0.000 . 327 49 49 ILE HG2 H 0.886 0.000 . 328 49 49 ILE HD1 H 0.797 0.000 . 329 49 49 ILE CA C 58.886 0.000 . 330 49 49 ILE CB C 39.037 0.000 . 331 49 49 ILE CG1 C 27.571 0.000 . 332 49 49 ILE CG2 C 18.665 0.000 . 333 49 49 ILE CD1 C 13.852 0.000 . 334 49 49 ILE N N 132.310 0.000 . 335 50 50 LYS H H 8.507 0.000 . 336 50 50 LYS HA H 5.284 0.000 . 337 50 50 LYS HB2 H 1.711 0.000 . 338 50 50 LYS HB3 H 1.530 0.000 . 339 50 50 LYS HG2 H 1.397 0.000 . 340 50 50 LYS HG3 H 1.055 0.000 . 341 50 50 LYS HD2 H 1.625 0.000 . 342 50 50 LYS HD3 H 1.549 0.000 . 343 50 50 LYS HE2 H 2.811 0.000 . 344 50 50 LYS HE3 H 2.788 0.000 . 345 50 50 LYS CA C 54.802 0.000 . 346 50 50 LYS CB C 34.186 0.000 . 347 50 50 LYS CG C 25.835 0.000 . 348 50 50 LYS CD C 29.330 0.000 . 349 50 50 LYS CE C 41.796 0.000 . 350 50 50 LYS N N 125.764 0.000 . 351 51 51 LYS H H 9.066 0.000 . 352 51 51 LYS HA H 4.608 0.000 . 353 51 51 LYS HB2 H 1.793 0.000 . 354 51 51 LYS HB3 H 1.657 0.000 . 355 51 51 LYS HG2 H 1.347 0.000 . 356 51 51 LYS HG3 H 1.347 0.000 . 357 51 51 LYS HD2 H 1.621 0.000 . 358 51 51 LYS HD3 H 1.621 0.000 . 359 51 51 LYS HE2 H 2.924 0.000 . 360 51 51 LYS HE3 H 2.876 0.000 . 361 51 51 LYS CA C 54.006 0.000 . 362 51 51 LYS CB C 34.756 0.000 . 363 51 51 LYS CG C 24.441 0.000 . 364 51 51 LYS CD C 29.279 0.000 . 365 51 51 LYS CE C 41.710 0.000 . 366 51 51 LYS N N 124.935 0.000 . 367 52 52 GLU H H 8.777 0.000 . 368 52 52 GLU HA H 4.621 0.000 . 369 52 52 GLU HB2 H 1.984 0.000 . 370 52 52 GLU HB3 H 1.863 0.000 . 371 52 52 GLU HG2 H 2.222 0.000 . 372 52 52 GLU HG3 H 2.047 0.000 . 373 52 52 GLU CA C 55.931 0.000 . 374 52 52 GLU CB C 31.036 0.000 . 375 52 52 GLU CG C 37.013 0.000 . 376 52 52 GLU N N 124.186 0.000 . 377 53 53 ASN H H 8.890 0.000 . 378 53 53 ASN HA H 5.240 0.000 . 379 53 53 ASN HB2 H 2.818 0.000 . 380 53 53 ASN HB3 H 2.485 0.000 . 381 53 53 ASN HD21 H 7.878 0.000 . 382 53 53 ASN HD22 H 7.074 0.000 . 383 53 53 ASN CA C 49.409 0.000 . 384 53 53 ASN CB C 40.473 0.000 . 385 53 53 ASN N N 121.687 0.000 . 386 53 53 ASN ND2 N 112.632 0.000 . 387 54 54 PRO HA H 4.587 0.000 . 388 54 54 PRO HB2 H 2.072 0.000 . 389 54 54 PRO HB3 H 2.347 0.000 . 390 54 54 PRO HG2 H 2.070 0.000 . 391 54 54 PRO HG3 H 1.909 0.000 . 392 54 54 PRO HD2 H 3.957 0.000 . 393 54 54 PRO HD3 H 3.708 0.000 . 394 54 54 PRO CA C 62.650 0.000 . 395 54 54 PRO CB C 32.219 0.000 . 396 54 54 PRO CG C 26.472 0.000 . 397 54 54 PRO CD C 51.072 0.000 . 398 55 55 ASN H H 8.422 0.000 . 399 55 55 ASN HA H 4.695 0.000 . 400 55 55 ASN HB2 H 2.864 0.000 . 401 55 55 ASN HB3 H 2.664 0.000 . 402 55 55 ASN HD21 H 7.609 0.000 . 403 55 55 ASN HD22 H 7.022 0.000 . 404 55 55 ASN CA C 53.685 0.000 . 405 55 55 ASN CB C 39.137 0.000 . 406 55 55 ASN N N 115.629 0.000 . 407 55 55 ASN ND2 N 114.371 0.000 . 408 56 56 LEU H H 7.278 0.000 . 409 56 56 LEU HA H 4.686 0.000 . 410 56 56 LEU HB2 H 1.523 0.000 . 411 56 56 LEU HB3 H 1.305 0.000 . 412 56 56 LEU HG H 1.426 0.000 . 413 56 56 LEU HD1 H 0.755 0.000 . 414 56 56 LEU HD2 H 0.738 0.000 . 415 56 56 LEU CA C 52.145 0.000 . 416 56 56 LEU CB C 42.456 0.000 . 417 56 56 LEU CG C 27.003 0.000 . 418 56 56 LEU CD1 C 23.045 0.000 . 419 56 56 LEU CD2 C 25.373 0.000 . 420 56 56 LEU N N 121.277 0.000 . 421 57 57 PRO HA H 4.298 0.000 . 422 57 57 PRO HB2 H 1.749 0.000 . 423 57 57 PRO HB3 H 2.316 0.000 . 424 57 57 PRO HG2 H 2.020 0.000 . 425 57 57 PRO HG3 H 1.959 0.000 . 426 57 57 PRO HD2 H 3.826 0.000 . 427 57 57 PRO HD3 H 3.346 0.000 . 428 57 57 PRO CA C 61.332 0.000 . 429 57 57 PRO CB C 32.232 0.000 . 430 57 57 PRO CG C 27.860 0.000 . 431 57 57 PRO CD C 50.493 0.000 . 432 58 58 ALA H H 8.263 0.000 . 433 58 58 ALA HA H 3.892 0.000 . 434 58 58 ALA HB H 1.303 0.000 . 435 58 58 ALA CA C 53.559 0.000 . 436 58 58 ALA CB C 19.480 0.000 . 437 58 58 ALA N N 123.896 0.000 . 438 59 59 GLY H H 8.755 0.000 . 439 59 59 GLY HA2 H 4.178 0.000 . 440 59 59 GLY HA3 H 3.609 0.000 . 441 59 59 GLY CA C 45.339 0.000 . 442 59 59 GLY N N 110.843 0.000 . 443 60 60 GLN H H 7.877 0.000 . 444 60 60 GLN HA H 4.251 0.000 . 445 60 60 GLN HB2 H 1.980 0.000 . 446 60 60 GLN HB3 H 1.980 0.000 . 447 60 60 GLN HG2 H 2.294 0.000 . 448 60 60 GLN HG3 H 2.223 0.000 . 449 60 60 GLN HE21 H 7.699 0.000 . 450 60 60 GLN HE22 H 6.797 0.000 . 451 60 60 GLN CA C 56.080 0.000 . 452 60 60 GLN CB C 29.876 0.000 . 453 60 60 GLN CG C 34.228 0.000 . 454 60 60 GLN N N 121.444 0.000 . 455 60 60 GLN NE2 N 112.173 0.000 . 456 61 61 GLU H H 8.419 0.000 . 457 61 61 GLU HA H 5.241 0.000 . 458 61 61 GLU HB2 H 1.856 0.000 . 459 61 61 GLU HB3 H 1.780 0.000 . 460 61 61 GLU HG2 H 2.195 0.000 . 461 61 61 GLU HG3 H 1.993 0.000 . 462 61 61 GLU CA C 55.012 0.000 . 463 61 61 GLU CB C 32.368 0.000 . 464 61 61 GLU CG C 36.594 0.000 . 465 61 61 GLU N N 123.364 0.000 . 466 62 62 ASN H H 9.164 0.000 . 467 62 62 ASN HA H 5.078 0.000 . 468 62 62 ASN HB2 H 2.711 0.000 . 469 62 62 ASN HB3 H 2.711 0.000 . 470 62 62 ASN HD21 H 7.865 0.000 . 471 62 62 ASN HD22 H 6.819 0.000 . 472 62 62 ASN CA C 51.617 0.000 . 473 62 62 ASN CB C 40.999 0.000 . 474 62 62 ASN N N 121.499 0.000 . 475 62 62 ASN ND2 N 113.756 0.000 . 476 63 63 ILE H H 9.032 0.000 . 477 63 63 ILE HA H 3.979 0.000 . 478 63 63 ILE HB H 1.790 0.000 . 479 63 63 ILE HG12 H 1.700 0.000 . 480 63 63 ILE HG13 H 0.938 0.000 . 481 63 63 ILE HG2 H 0.647 0.000 . 482 63 63 ILE HD1 H 0.855 0.000 . 483 63 63 ILE CA C 61.650 0.000 . 484 63 63 ILE CB C 37.404 0.000 . 485 63 63 ILE CG1 C 28.576 0.000 . 486 63 63 ILE CG2 C 18.184 0.000 . 487 63 63 ILE CD1 C 13.966 0.000 . 488 63 63 ILE N N 125.976 0.000 . 489 64 64 ILE H H 8.876 0.000 . 490 64 64 ILE HA H 4.139 0.000 . 491 64 64 ILE HB H 1.737 0.000 . 492 64 64 ILE HG12 H 1.422 0.000 . 493 64 64 ILE HG13 H 1.276 0.000 . 494 64 64 ILE HG2 H 0.900 0.000 . 495 64 64 ILE HD1 H 0.701 0.000 . 496 64 64 ILE CA C 60.699 0.000 . 497 64 64 ILE CB C 38.029 0.000 . 498 64 64 ILE CG1 C 27.235 0.000 . 499 64 64 ILE CG2 C 18.543 0.000 . 500 64 64 ILE CD1 C 12.622 0.000 . 501 64 64 ILE N N 130.073 0.000 . 502 65 65 THR H H 7.699 0.000 . 503 65 65 THR HA H 4.349 0.000 . 504 65 65 THR HB H 3.681 0.000 . 505 65 65 THR HG2 H 1.128 0.000 . 506 65 65 THR CA C 60.066 0.000 . 507 65 65 THR CB C 71.059 0.000 . 508 65 65 THR CG2 C 23.167 0.000 . 509 65 65 THR N N 116.771 0.000 . 510 66 66 ALA H H 8.579 0.000 . 511 66 66 ALA HA H 3.928 0.000 . 512 66 66 ALA HB H 1.238 0.000 . 513 66 66 ALA CA C 51.617 0.000 . 514 66 66 ALA CB C 19.653 0.000 . 515 66 66 ALA N N 130.117 0.000 . 516 67 67 GLY H H 8.387 0.000 . 517 67 67 GLY HA2 H 3.421 0.000 . 518 67 67 GLY HA3 H 1.169 0.000 . 519 67 67 GLY CA C 43.606 0.000 . 520 67 67 GLY N N 107.619 0.000 . 521 68 68 VAL H H 8.966 0.000 . 522 68 68 VAL HA H 4.124 0.000 . 523 68 68 VAL HB H 1.872 0.000 . 524 68 68 VAL HG1 H 0.796 0.000 . 525 68 68 VAL HG2 H 1.033 0.000 . 526 68 68 VAL CA C 60.443 0.000 . 527 68 68 VAL CB C 34.972 0.000 . 528 68 68 VAL CG1 C 21.994 0.000 . 529 68 68 VAL CG2 C 22.515 0.000 . 530 68 68 VAL N N 123.776 0.000 . 531 69 69 LYS H H 8.799 0.000 . 532 69 69 LYS HA H 4.448 0.000 . 533 69 69 LYS HB2 H 1.880 0.000 . 534 69 69 LYS HB3 H 1.845 0.000 . 535 69 69 LYS HG2 H 1.820 0.000 . 536 69 69 LYS HG3 H 1.543 0.000 . 537 69 69 LYS HD2 H 1.611 0.000 . 538 69 69 LYS HD3 H 1.611 0.000 . 539 69 69 LYS HE2 H 2.961 0.000 . 540 69 69 LYS HE3 H 2.878 0.000 . 541 69 69 LYS CA C 57.012 0.000 . 542 69 69 LYS CB C 33.410 0.000 . 543 69 69 LYS CG C 26.743 0.000 . 544 69 69 LYS CD C 29.920 0.000 . 545 69 69 LYS CE C 41.811 0.000 . 546 69 69 LYS N N 125.803 0.000 . 547 70 70 GLY H H 8.858 0.000 . 548 70 70 GLY HA2 H 4.212 0.000 . 549 70 70 GLY HA3 H 3.494 0.000 . 550 70 70 GLY CA C 43.549 0.000 . 551 70 70 GLY N N 108.188 0.000 . 552 71 71 GLU H H 9.538 0.000 . 553 71 71 GLU HA H 5.059 0.000 . 554 71 71 GLU HB2 H 1.860 0.000 . 555 71 71 GLU HB3 H 1.780 0.000 . 556 71 71 GLU HG2 H 1.990 0.000 . 557 71 71 GLU HG3 H 1.849 0.000 . 558 71 71 GLU CA C 56.146 0.000 . 559 71 71 GLU CB C 36.142 0.000 . 560 71 71 GLU CG C 37.446 0.000 . 561 71 71 GLU N N 123.030 0.000 . 562 72 72 ARG H H 9.191 0.000 . 563 72 72 ARG HA H 5.059 0.000 . 564 72 72 ARG HB2 H 1.565 0.000 . 565 72 72 ARG HB3 H 1.505 0.000 . 566 72 72 ARG HG2 H 1.216 0.000 . 567 72 72 ARG HG3 H 0.903 0.000 . 568 72 72 ARG HD2 H 3.119 0.000 . 569 72 72 ARG HD3 H 3.052 0.000 . 570 72 72 ARG HE H 7.559 0.000 . 571 72 72 ARG CA C 54.001 0.000 . 572 72 72 ARG CB C 33.500 0.000 . 573 72 72 ARG CG C 27.930 0.000 . 574 72 72 ARG CD C 43.178 0.000 . 575 72 72 ARG N N 126.426 0.000 . 576 72 72 ARG NE N 125.751 0.000 . 577 73 73 THR H H 9.249 0.000 . 578 73 73 THR HA H 4.522 0.000 . 579 73 73 THR HB H 3.710 0.000 . 580 73 73 THR HG2 H 0.569 0.000 . 581 73 73 THR CA C 60.953 0.000 . 582 73 73 THR CB C 68.412 0.000 . 583 73 73 THR CG2 C 22.996 0.000 . 584 73 73 THR N N 120.983 0.000 . 585 74 74 HIS H H 9.056 0.000 . 586 74 74 HIS HA H 5.153 0.000 . 587 74 74 HIS HB2 H 2.865 0.000 . 588 74 74 HIS HB3 H 2.865 0.000 . 589 74 74 HIS HD1 H 6.672 0.000 . 590 74 74 HIS HE1 H 7.562 0.000 . 591 74 74 HIS CA C 54.487 0.000 . 592 74 74 HIS CB C 32.997 0.000 . 593 74 74 HIS N N 125.685 0.000 . 594 75 75 TYR H H 8.945 0.000 . 595 75 75 TYR HA H 4.868 0.000 . 596 75 75 TYR HB2 H 2.971 0.000 . 597 75 75 TYR HB3 H 2.881 0.000 . 598 75 75 TYR HD2 H 6.936 0.000 . 599 75 75 TYR HE2 H 6.570 0.000 . 600 75 75 TYR CA C 56.499 0.000 . 601 75 75 TYR CB C 38.425 0.000 . 602 75 75 TYR N N 123.688 0.000 . 603 76 76 ILE H H 9.079 0.000 . 604 76 76 ILE HA H 4.800 0.000 . 605 76 76 ILE HB H 1.602 0.000 . 606 76 76 ILE HG12 H 1.390 0.000 . 607 76 76 ILE HG13 H 0.935 0.000 . 608 76 76 ILE HG2 H 0.696 0.000 . 609 76 76 ILE HD1 H 0.695 0.000 . 610 76 76 ILE CA C 58.787 0.000 . 611 76 76 ILE CB C 42.034 0.000 . 612 76 76 ILE CG1 C 28.424 0.000 . 613 76 76 ILE CG2 C 18.900 0.000 . 614 76 76 ILE CD1 C 15.556 0.000 . 615 76 76 ILE N N 125.717 0.000 . 616 77 77 SER H H 9.047 0.000 . 617 77 77 SER HA H 5.183 0.000 . 618 77 77 SER HB2 H 3.772 0.000 . 619 77 77 SER HB3 H 3.666 0.000 . 620 77 77 SER CA C 55.930 0.000 . 621 77 77 SER CB C 63.118 0.000 . 622 77 77 SER N N 120.473 0.000 . 623 78 78 VAL H H 9.301 0.000 . 624 78 78 VAL HA H 4.729 0.000 . 625 78 78 VAL HB H 1.977 0.000 . 626 78 78 VAL HG1 H 0.884 0.000 . 627 78 78 VAL HG2 H 0.854 0.000 . 628 78 78 VAL CA C 60.517 0.000 . 629 78 78 VAL CB C 33.685 0.000 . 630 78 78 VAL CG1 C 22.792 0.000 . 631 78 78 VAL CG2 C 22.792 0.000 . 632 78 78 VAL N N 128.488 0.000 . 633 79 79 LEU H H 8.553 0.000 . 634 79 79 LEU HA H 4.783 0.000 . 635 79 79 LEU HB2 H 1.722 0.000 . 636 79 79 LEU HB3 H 1.434 0.000 . 637 79 79 LEU HG H 1.418 0.000 . 638 79 79 LEU HD1 H 0.820 0.000 . 639 79 79 LEU HD2 H 0.830 0.000 . 640 79 79 LEU CA C 53.873 0.000 . 641 79 79 LEU CB C 45.605 0.000 . 642 79 79 LEU CG C 27.518 0.000 . 643 79 79 LEU CD1 C 25.159 0.000 . 644 79 79 LEU CD2 C 26.265 0.000 . 645 79 79 LEU N N 129.698 0.000 . 646 80 80 THR H H 8.754 0.000 . 647 80 80 THR HA H 5.096 0.000 . 648 80 80 THR HB H 3.886 0.000 . 649 80 80 THR HG2 H 1.012 0.000 . 650 80 80 THR CA C 60.231 0.000 . 651 80 80 THR CB C 68.171 0.000 . 652 80 80 THR CG2 C 22.274 0.000 . 653 80 80 THR N N 123.276 0.000 . 654 81 81 GLU H H 8.615 0.000 . 655 81 81 GLU HA H 4.530 0.000 . 656 81 81 GLU HB2 H 1.964 0.000 . 657 81 81 GLU HB3 H 1.871 0.000 . 658 81 81 GLU HG2 H 2.114 0.000 . 659 81 81 GLU HG3 H 2.114 0.000 . 660 81 81 GLU CA C 55.372 0.000 . 661 81 81 GLU CB C 32.374 0.000 . 662 81 81 GLU CG C 36.021 0.000 . 663 81 81 GLU N N 125.405 0.000 . 664 82 82 ASN H H 9.559 0.000 . 665 82 82 ASN HA H 4.360 0.000 . 666 82 82 ASN HB2 H 3.027 0.000 . 667 82 82 ASN HB3 H 2.742 0.000 . 668 82 82 ASN HD21 H 7.658 0.000 . 669 82 82 ASN HD22 H 6.922 0.000 . 670 82 82 ASN CA C 54.328 0.000 . 671 82 82 ASN CB C 37.432 0.000 . 672 82 82 ASN N N 124.375 0.000 . 673 82 82 ASN ND2 N 113.476 0.000 . 674 83 83 GLY H H 8.626 0.000 . 675 83 83 GLY HA2 H 4.084 0.000 . 676 83 83 GLY HA3 H 3.556 0.000 . 677 83 83 GLY CA C 45.359 0.000 . 678 83 83 GLY N N 103.733 0.000 . 679 84 84 LYS H H 7.813 0.000 . 680 84 84 LYS HA H 4.698 0.000 . 681 84 84 LYS HB2 H 1.880 0.000 . 682 84 84 LYS HB3 H 1.790 0.000 . 683 84 84 LYS HG2 H 1.414 0.000 . 684 84 84 LYS HG3 H 1.332 0.000 . 685 84 84 LYS HD2 H 1.674 0.000 . 686 84 84 LYS HD3 H 1.674 0.000 . 687 84 84 LYS HE2 H 3.194 0.000 . 688 84 84 LYS HE3 H 3.028 0.000 . 689 84 84 LYS CA C 55.182 0.000 . 690 84 84 LYS CB C 34.807 0.000 . 691 84 84 LYS CG C 24.441 0.000 . 692 84 84 LYS CD C 29.098 0.000 . 693 84 84 LYS CE C 43.418 0.000 . 694 84 84 LYS N N 121.407 0.000 . 695 85 85 THR H H 8.796 0.000 . 696 85 85 THR HA H 5.194 0.000 . 697 85 85 THR HB H 3.856 0.000 . 698 85 85 THR HG2 H 1.058 0.000 . 699 85 85 THR CA C 60.472 0.000 . 700 85 85 THR CB C 69.134 0.000 . 701 85 85 THR CG2 C 23.077 0.000 . 702 85 85 THR N N 121.799 0.000 . 703 86 86 THR H H 9.134 0.000 . 704 86 86 THR HA H 4.535 0.000 . 705 86 86 THR HB H 3.994 0.000 . 706 86 86 THR HG2 H 1.153 0.000 . 707 86 86 THR CA C 59.990 0.000 . 708 86 86 THR CB C 69.856 0.000 . 709 86 86 THR CG2 C 22.515 0.000 . 710 86 86 THR N N 122.071 0.000 . 711 87 87 GLU H H 8.905 0.000 . 712 87 87 GLU HA H 5.030 0.000 . 713 87 87 GLU HB2 H 1.861 0.000 . 714 87 87 GLU HB3 H 1.746 0.000 . 715 87 87 GLU HG2 H 2.225 0.000 . 716 87 87 GLU HG3 H 1.995 0.000 . 717 87 87 GLU CA C 55.029 0.000 . 718 87 87 GLU CB C 31.746 0.000 . 719 87 87 GLU CG C 36.209 0.000 . 720 87 87 GLU N N 126.429 0.000 . 721 88 88 THR H H 9.016 0.000 . 722 88 88 THR HA H 4.450 0.000 . 723 88 88 THR HB H 3.955 0.000 . 724 88 88 THR HG2 H 1.111 0.000 . 725 88 88 THR CA C 60.472 0.000 . 726 88 88 THR CB C 70.646 0.000 . 727 88 88 THR CG2 C 21.864 0.000 . 728 88 88 THR N N 120.353 0.000 . 729 89 89 VAL H H 9.054 0.000 . 730 89 89 VAL HA H 3.978 0.000 . 731 89 89 VAL HB H 2.020 0.000 . 732 89 89 VAL HG1 H 0.849 0.000 . 733 89 89 VAL HG2 H 0.906 0.000 . 734 89 89 VAL CA C 62.471 0.000 . 735 89 89 VAL CB C 31.216 0.000 . 736 89 89 VAL CG1 C 22.515 0.000 . 737 89 89 VAL CG2 C 22.996 0.000 . 738 89 89 VAL N N 128.484 0.000 . 739 90 90 LEU H H 9.426 0.000 . 740 90 90 LEU HA H 4.325 0.000 . 741 90 90 LEU HB2 H 1.684 0.000 . 742 90 90 LEU HB3 H 1.527 0.000 . 743 90 90 LEU HG H 1.665 0.000 . 744 90 90 LEU HD1 H 0.791 0.000 . 745 90 90 LEU HD2 H 0.809 0.000 . 746 90 90 LEU CA C 56.129 0.000 . 747 90 90 LEU CB C 42.958 0.000 . 748 90 90 LEU CG C 26.770 0.000 . 749 90 90 LEU CD1 C 22.579 0.000 . 750 90 90 LEU CD2 C 23.012 0.000 . 751 90 90 LEU N N 130.587 0.000 . 752 91 91 ASP H H 7.924 0.000 . 753 91 91 ASP HA H 4.846 0.000 . 754 91 91 ASP HB2 H 2.836 0.000 . 755 91 91 ASP HB3 H 2.373 0.000 . 756 91 91 ASP CA C 53.688 0.000 . 757 91 91 ASP CB C 43.521 0.000 . 758 91 91 ASP N N 114.928 0.000 . 759 92 92 SER H H 8.376 0.000 . 760 92 92 SER HA H 5.519 0.000 . 761 92 92 SER HB2 H 3.615 0.000 . 762 92 92 SER HB3 H 3.546 0.000 . 763 92 92 SER CA C 56.622 0.000 . 764 92 92 SER CB C 63.359 0.000 . 765 92 92 SER N N 117.203 0.000 . 766 93 93 GLN H H 9.005 0.000 . 767 93 93 GLN HA H 4.731 0.000 . 768 93 93 GLN HB2 H 2.116 0.000 . 769 93 93 GLN HB3 H 1.830 0.000 . 770 93 93 GLN HG2 H 2.288 0.000 . 771 93 93 GLN HG3 H 2.288 0.000 . 772 93 93 GLN HE21 H 7.970 0.000 . 773 93 93 GLN HE22 H 6.685 0.000 . 774 93 93 GLN CA C 54.781 0.000 . 775 93 93 GLN CB C 33.312 0.000 . 776 93 93 GLN CG C 33.579 0.000 . 777 93 93 GLN N N 122.058 0.000 . 778 93 93 GLN NE2 N 113.504 0.000 . 779 94 94 VAL H H 9.085 0.000 . 780 94 94 VAL HA H 4.233 0.000 . 781 94 94 VAL HB H 2.061 0.000 . 782 94 94 VAL HG1 H 0.872 0.000 . 783 94 94 VAL HG2 H 0.990 0.000 . 784 94 94 VAL CA C 63.282 0.000 . 785 94 94 VAL CB C 30.906 0.000 . 786 94 94 VAL CG1 C 22.274 0.000 . 787 94 94 VAL CG2 C 22.996 0.000 . 788 94 94 VAL N N 125.231 0.000 . 789 95 95 THR H H 8.521 0.000 . 790 95 95 THR HA H 4.384 0.000 . 791 95 95 THR HB H 4.129 0.000 . 792 95 95 THR HG2 H 1.161 0.000 . 793 95 95 THR CA C 60.953 0.000 . 794 95 95 THR CB C 68.653 0.000 . 795 95 95 THR CG2 C 22.114 0.000 . 796 95 95 THR N N 121.170 0.000 . 797 96 96 LYS H H 7.912 0.000 . 798 96 96 LYS HA H 4.418 0.000 . 799 96 96 LYS HB2 H 1.733 0.000 . 800 96 96 LYS HB3 H 1.733 0.000 . 801 96 96 LYS HG2 H 1.425 0.000 . 802 96 96 LYS HG3 H 1.425 0.000 . 803 96 96 LYS HD2 H 1.627 0.000 . 804 96 96 LYS HD3 H 1.576 0.000 . 805 96 96 LYS HE2 H 2.940 0.000 . 806 96 96 LYS HE3 H 2.940 0.000 . 807 96 96 LYS CA C 56.418 0.000 . 808 96 96 LYS CB C 35.690 0.000 . 809 96 96 LYS CG C 26.364 0.000 . 810 96 96 LYS CD C 29.532 0.000 . 811 96 96 LYS CE C 41.849 0.000 . 812 96 96 LYS N N 123.236 0.000 . 813 97 97 GLU H H 8.665 0.000 . 814 97 97 GLU HA H 4.151 0.000 . 815 97 97 GLU HB2 H 1.966 0.000 . 816 97 97 GLU HB3 H 1.806 0.000 . 817 97 97 GLU HG2 H 2.327 0.000 . 818 97 97 GLU HG3 H 2.263 0.000 . 819 97 97 GLU CA C 56.412 0.000 . 820 97 97 GLU CB C 29.948 0.000 . 821 97 97 GLU CG C 36.023 0.000 . 822 97 97 GLU N N 125.835 0.000 . 823 98 98 VAL H H 8.339 0.000 . 824 98 98 VAL HA H 3.915 0.000 . 825 98 98 VAL HB H 1.844 0.000 . 826 98 98 VAL HG1 H 1.000 0.000 . 827 98 98 VAL HG2 H 1.087 0.000 . 828 98 98 VAL CA C 60.208 0.000 . 829 98 98 VAL CB C 33.692 0.000 . 830 98 98 VAL CG1 C 22.274 0.000 . 831 98 98 VAL CG2 C 22.836 0.000 . 832 98 98 VAL N N 122.204 0.000 . 833 99 99 ILE H H 8.608 0.000 . 834 99 99 ILE HA H 4.197 0.000 . 835 99 99 ILE HB H 1.702 0.000 . 836 99 99 ILE HG12 H 1.439 0.000 . 837 99 99 ILE HG13 H 1.010 0.000 . 838 99 99 ILE HG2 H 0.826 0.000 . 839 99 99 ILE HD1 H 0.775 0.000 . 840 99 99 ILE CA C 60.606 0.000 . 841 99 99 ILE CB C 39.186 0.000 . 842 99 99 ILE CG1 C 26.744 0.000 . 843 99 99 ILE CG2 C 17.943 0.000 . 844 99 99 ILE CD1 C 13.371 0.000 . 845 99 99 ILE N N 127.874 0.000 . 846 100 100 ASN H H 8.446 0.000 . 847 100 100 ASN HA H 4.914 0.000 . 848 100 100 ASN HB2 H 2.578 0.000 . 849 100 100 ASN HB3 H 2.465 0.000 . 850 100 100 ASN HD21 H 7.536 0.000 . 851 100 100 ASN HD22 H 6.847 0.000 . 852 100 100 ASN CA C 53.704 0.000 . 853 100 100 ASN CB C 37.731 0.000 . 854 100 100 ASN N N 123.343 0.000 . 855 100 100 ASN ND2 N 112.632 0.000 . 856 101 101 GLN H H 8.254 0.000 . 857 101 101 GLN HA H 4.325 0.000 . 858 101 101 GLN HB2 H 2.149 0.000 . 859 101 101 GLN HB3 H 1.466 0.000 . 860 101 101 GLN HG2 H 2.682 0.000 . 861 101 101 GLN HG3 H 1.982 0.000 . 862 101 101 GLN HE21 H 7.225 0.000 . 863 101 101 GLN HE22 H 6.797 0.000 . 864 101 101 GLN CA C 54.659 0.000 . 865 101 101 GLN CB C 31.616 0.000 . 866 101 101 GLN CG C 33.596 0.000 . 867 101 101 GLN N N 120.980 0.000 . 868 101 101 GLN NE2 N 112.642 0.000 . 869 102 102 VAL H H 8.742 0.000 . 870 102 102 VAL HA H 4.965 0.000 . 871 102 102 VAL HB H 1.780 0.000 . 872 102 102 VAL HG1 H 0.865 0.000 . 873 102 102 VAL HG2 H 0.850 0.000 . 874 102 102 VAL CA C 60.264 0.000 . 875 102 102 VAL CB C 33.626 0.000 . 876 102 102 VAL CG1 C 21.793 0.000 . 877 102 102 VAL CG2 C 22.515 0.000 . 878 102 102 VAL N N 127.057 0.000 . 879 103 103 VAL H H 9.160 0.000 . 880 103 103 VAL HA H 4.812 0.000 . 881 103 103 VAL HB H 1.867 0.000 . 882 103 103 VAL HG1 H 0.880 0.000 . 883 103 103 VAL HG2 H 0.842 0.000 . 884 103 103 VAL CA C 58.547 0.000 . 885 103 103 VAL CB C 35.718 0.000 . 886 103 103 VAL CG1 C 23.888 0.000 . 887 103 103 VAL CG2 C 22.888 0.000 . 888 103 103 VAL N N 127.794 0.000 . 889 104 104 GLU H H 9.085 0.000 . 890 104 104 GLU HA H 5.513 0.000 . 891 104 104 GLU HB2 H 1.937 0.000 . 892 104 104 GLU HB3 H 1.937 0.000 . 893 104 104 GLU HG2 H 2.330 0.000 . 894 104 104 GLU HG3 H 2.255 0.000 . 895 104 104 GLU CA C 53.721 0.000 . 896 104 104 GLU CB C 32.383 0.000 . 897 104 104 GLU CG C 37.237 0.000 . 898 104 104 GLU N N 125.160 0.000 . 899 105 105 VAL H H 8.536 0.000 . 900 105 105 VAL HA H 5.241 0.000 . 901 105 105 VAL HB H 2.014 0.000 . 902 105 105 VAL HG1 H 0.814 0.000 . 903 105 105 VAL HG2 H 0.873 0.000 . 904 105 105 VAL CA C 57.055 0.000 . 905 105 105 VAL CB C 35.204 0.000 . 906 105 105 VAL CG1 C 21.467 0.000 . 907 105 105 VAL CG2 C 22.755 0.000 . 908 105 105 VAL N N 117.602 0.000 . 909 106 106 GLY H H 8.635 0.000 . 910 106 106 GLY HA2 H 4.402 0.000 . 911 106 106 GLY HA3 H 3.692 0.000 . 912 106 106 GLY CA C 46.117 0.000 . 913 106 106 GLY N N 111.023 0.000 . 914 107 107 ALA H H 7.929 0.000 . 915 107 107 ALA HA H 4.515 0.000 . 916 107 107 ALA HB H 1.278 0.000 . 917 107 107 ALA CA C 50.477 0.000 . 918 107 107 ALA CB C 19.924 0.000 . 919 107 107 ALA N N 127.369 0.000 . 920 108 108 PRO HA H 4.494 0.000 . 921 108 108 PRO HB2 H 1.851 0.000 . 922 108 108 PRO HB3 H 2.265 0.000 . 923 108 108 PRO HG2 H 1.994 0.000 . 924 108 108 PRO HG3 H 1.994 0.000 . 925 108 108 PRO HD2 H 3.718 0.000 . 926 108 108 PRO HD3 H 3.573 0.000 . 927 108 108 PRO CA C 61.698 0.000 . 928 108 108 PRO CB C 31.900 0.000 . 929 108 108 PRO CG C 27.321 0.000 . 930 108 108 PRO CD C 49.921 0.000 . 931 109 109 VAL H H 8.303 0.000 . 932 109 109 VAL HA H 4.092 0.000 . 933 109 109 VAL HB H 1.997 0.000 . 934 109 109 VAL HG1 H 0.867 0.000 . 935 109 109 VAL HG2 H 0.900 0.000 . 936 109 109 VAL CA C 60.949 0.000 . 937 109 109 VAL CB C 32.389 0.000 . 938 109 109 VAL CG1 C 21.499 0.000 . 939 109 109 VAL CG2 C 21.499 0.000 . 940 109 109 VAL N N 119.821 0.000 . 941 110 110 THR H H 8.209 0.000 . 942 110 110 THR HA H 4.338 0.000 . 943 110 110 THR HB H 4.174 0.000 . 944 110 110 THR HG2 H 1.136 0.000 . 945 110 110 THR CA C 59.028 0.000 . 946 110 110 THR CB C 67.676 0.000 . 947 110 110 THR CG2 C 22.294 0.000 . 948 110 110 THR N N 118.171 0.000 . 949 111 111 HIS H H 8.024 0.000 . 950 111 111 HIS HA H 4.608 0.000 . 951 111 111 HIS HB2 H 3.199 0.000 . 952 111 111 HIS HB3 H 3.032 0.000 . 953 111 111 HIS CA C 56.223 0.000 . 954 111 111 HIS CB C 30.440 0.000 . 955 111 111 HIS N N 126.003 0.000 . stop_ save_