data_17109 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Structure of the Family D Sortase from Bacillus anthracis ; _BMRB_accession_number 17109 _BMRB_flat_file_name bmr17109.str _Entry_type original _Submission_date 2010-08-09 _Accession_date 2010-08-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The Solution Structure of the Family D Sortase from Bacillus anthracis' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Robson Scott A. . 2 Weiner Ethan . . 3 Jacobitz Alex . . 4 Clubb Robert T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 683 "13C chemical shifts" 528 "15N chemical shifts" 128 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-04 original author . stop_ _Original_release_date 2014-03-04 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the sortase required for efficient production of infectious Bacillus anthracis spores.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22974341 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Robson Scott A. . 2 Jacobitz Alex W. . 3 Phillips Martin L. . 4 Clubb Robert T. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 51 _Journal_issue 40 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7953 _Page_last 7963 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Family D Sortase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Family D Sortase' $Sortase 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_Sortase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sortase _Molecular_mass 16547.906 _Mol_thiol_state 'all free' _Details 'Family D Sortase' ############################## # Polymer residue sequence # ############################## _Residue_count 147 _Mol_residue_sequence ; GSHMSSQTEHKEGEKVAMLN IPKLKKKFSIYWGADDATLK KGVGMFVSDVTTTPSGGGHT VLSGHRDTVFTDLGQLKEKD TLVLEYDNKTYTYEIQKIWI THADDRTVIIKKEEPILTLT TCYPFDYIGDAPDRYIIEAK LTGSYSK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 SER 6 SER 7 GLN 8 THR 9 GLU 10 HIS 11 LYS 12 GLU 13 GLY 14 GLU 15 LYS 16 VAL 17 ALA 18 MET 19 LEU 20 ASN 21 ILE 22 PRO 23 LYS 24 LEU 25 LYS 26 LYS 27 LYS 28 PHE 29 SER 30 ILE 31 TYR 32 TRP 33 GLY 34 ALA 35 ASP 36 ASP 37 ALA 38 THR 39 LEU 40 LYS 41 LYS 42 GLY 43 VAL 44 GLY 45 MET 46 PHE 47 VAL 48 SER 49 ASP 50 VAL 51 THR 52 THR 53 THR 54 PRO 55 SER 56 GLY 57 GLY 58 GLY 59 HIS 60 THR 61 VAL 62 LEU 63 SER 64 GLY 65 HIS 66 ARG 67 ASP 68 THR 69 VAL 70 PHE 71 THR 72 ASP 73 LEU 74 GLY 75 GLN 76 LEU 77 LYS 78 GLU 79 LYS 80 ASP 81 THR 82 LEU 83 VAL 84 LEU 85 GLU 86 TYR 87 ASP 88 ASN 89 LYS 90 THR 91 TYR 92 THR 93 TYR 94 GLU 95 ILE 96 GLN 97 LYS 98 ILE 99 TRP 100 ILE 101 THR 102 HIS 103 ALA 104 ASP 105 ASP 106 ARG 107 THR 108 VAL 109 ILE 110 ILE 111 LYS 112 LYS 113 GLU 114 GLU 115 PRO 116 ILE 117 LEU 118 THR 119 LEU 120 THR 121 THR 122 CYS 123 TYR 124 PRO 125 PHE 126 ASP 127 TYR 128 ILE 129 GLY 130 ASP 131 ALA 132 PRO 133 ASP 134 ARG 135 TYR 136 ILE 137 ILE 138 GLU 139 ALA 140 LYS 141 LEU 142 THR 143 GLY 144 SER 145 TYR 146 SER 147 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 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 BMRB 18152 entity 100.00 147 100.00 100.00 7.52e-102 PDB 2LN7 "Backbone 1h, 13c, And 15n Chemical Shift Assignments For The Catalytic Domain Of B. Anthracis Srtd" 100.00 147 100.00 100.00 7.52e-102 DBJ BAR74314 "uncharacterized protein yhcS [Bacillus anthracis]" 97.28 206 100.00 100.00 2.33e-98 DBJ GAF00419 "LPXTG-site transpeptidase family protein [Bacillus anthracis CZC5]" 97.28 206 100.00 100.00 2.33e-98 DBJ GAO61843 "LPXTG-site transpeptidase family protein [Bacillus anthracis]" 97.28 206 100.00 100.00 2.33e-98 DBJ GAO67625 "LPXTG-site transpeptidase family protein [Bacillus anthracis]" 97.28 206 100.00 100.00 2.33e-98 EMBL COE74822 "sortase-like protein [Streptococcus pneumoniae]" 97.28 206 99.30 100.00 2.11e-97 EMBL CUB43016 "Sortase family protein [Bacillus cereus]" 97.28 206 97.90 100.00 8.62e-96 EMBL CUB56473 "Sortase family protein [Bacillus subtilis]" 97.28 206 100.00 100.00 2.84e-98 GB AAP28746 "LPXTG-site transpeptidase family protein [Bacillus anthracis str. Ames]" 97.28 198 100.00 100.00 1.90e-98 GB AAT34193 "LPXTG-site transpeptidase family protein [Bacillus anthracis str. 'Ames Ancestor']" 97.28 198 100.00 100.00 1.90e-98 GB AAT57002 "LPXTG-site transpeptidase family protein [Bacillus anthracis str. Sterne]" 97.28 206 100.00 100.00 2.33e-98 GB AAT63578 "fimbria-associated protein; possible sortase family protein [Bacillus thuringiensis serovar konkukian str. 97-27]" 97.28 206 99.30 100.00 2.11e-97 GB ABK87585 "sortase family protein [Bacillus thuringiensis str. Al Hakam]" 97.28 206 99.30 100.00 5.77e-98 REF NP_847260 "transpeptidase [Bacillus anthracis str. Ames]" 97.28 198 100.00 100.00 1.90e-98 REF WP_000771569 "sortase [Bacillus cereus]" 97.28 206 97.20 99.30 1.79e-95 REF WP_000771599 "MULTISPECIES: sortase [Bacillus cereus group]" 97.28 206 100.00 100.00 2.52e-98 REF WP_000771600 "sortase [Bacillus cereus]" 97.28 206 98.60 99.30 2.02e-97 REF WP_000771601 "MULTISPECIES: sortase [Bacillus cereus group]" 97.28 206 99.30 100.00 5.77e-98 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 $Sortase Anthrax 1392 Bacteria . Bacillus anthracis Sterne 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 $Sortase 'recombinant technology' . Escherichia coli . pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_SrtD _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sortase 1 mM '[U-100% 13C; U-100% 15N]' HEPES 20 mM 'natural abundance' PMSF 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $SrtD save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $SrtD save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $SrtD save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $SrtD save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $SrtD save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $SrtD save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $SrtD save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $SrtD save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $SrtD save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $SrtD 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' 0.05 . M pH 6 . 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 cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $SrtD stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Family D Sortase' _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 7 7 GLN H H 8.175 0.000 1 2 7 7 GLN CA C 55.218 0.000 1 3 7 7 GLN CB C 28.842 0.000 1 4 7 7 GLN N N 122.368 0.000 1 5 8 8 THR H H 8.027 0.000 1 6 8 8 THR HA H 4.189 0.000 1 7 8 8 THR HB H 4.011 0.000 1 8 8 8 THR HG2 H 0.988 0.000 . 9 8 8 THR C C 13.961 0.000 1 10 8 8 THR CA C 61.486 0.000 1 11 8 8 THR CB C 69.316 0.000 1 12 8 8 THR CG2 C 21.288 0.000 1 13 8 8 THR N N 115.175 0.000 1 14 9 9 GLU H H 8.233 0.000 1 15 9 9 GLU HA H 4.060 0.000 1 16 9 9 GLU HB2 H 1.777 0.000 2 17 9 9 GLU HB3 H 1.652 0.000 2 18 9 9 GLU HG2 H 2.040 0.000 2 19 9 9 GLU HG3 H 1.959 0.000 2 20 9 9 GLU C C 15.555 0.000 1 21 9 9 GLU CA C 55.868 0.000 1 22 9 9 GLU CB C 29.611 0.000 1 23 9 9 GLU CG C 35.772 0.000 1 24 9 9 GLU N N 123.496 0.000 1 25 10 10 HIS H H 7.369 0.000 1 26 10 10 HIS HA H 4.413 0.000 1 27 10 10 HIS HB2 H 1.948 0.000 2 28 10 10 HIS HB3 H 0.868 0.000 2 29 10 10 HIS C C 13.742 0.000 1 30 10 10 HIS CA C 53.932 0.000 1 31 10 10 HIS CB C 28.922 0.000 1 32 10 10 HIS N N 119.084 0.000 1 33 11 11 LYS H H 8.409 0.000 1 34 11 11 LYS HA H 4.469 0.000 1 35 11 11 LYS HB2 H 1.793 0.000 2 36 11 11 LYS HB3 H 1.607 0.000 2 37 11 11 LYS HD2 H 1.660 0.000 2 38 11 11 LYS HE2 H 2.945 0.000 2 39 11 11 LYS HG2 H 1.356 0.000 2 40 11 11 LYS C C 16.210 0.000 1 41 11 11 LYS CA C 54.245 0.000 1 42 11 11 LYS CB C 33.548 0.000 1 43 11 11 LYS CD C 28.945 0.000 1 44 11 11 LYS CE C 41.718 0.000 1 45 11 11 LYS CG C 24.707 0.000 1 46 11 11 LYS N N 121.509 0.000 1 47 12 12 GLU H H 8.926 0.000 1 48 12 12 GLU HA H 4.240 0.000 1 49 12 12 GLU HB2 H 2.069 0.000 2 50 12 12 GLU HB3 H 2.018 0.000 2 51 12 12 GLU HG2 H 2.384 0.000 2 52 12 12 GLU HG3 H 2.299 0.000 2 53 12 12 GLU C C 18.023 0.000 1 54 12 12 GLU CA C 58.350 0.000 1 55 12 12 GLU CB C 29.254 0.000 1 56 12 12 GLU CG C 36.392 0.000 1 57 12 12 GLU N N 122.841 0.000 1 58 13 13 GLY H H 9.725 0.000 1 59 13 13 GLY HA2 H 4.354 0.000 2 60 13 13 GLY HA3 H 3.741 0.000 2 61 13 13 GLY C C 14.141 0.000 1 62 13 13 GLY CA C 45.243 0.000 1 63 13 13 GLY N N 113.215 0.000 1 64 14 14 GLU H H 8.294 0.000 1 65 14 14 GLU HA H 4.499 0.000 1 66 14 14 GLU HB2 H 2.236 0.000 2 67 14 14 GLU HB3 H 2.026 0.000 2 68 14 14 GLU HG2 H 2.286 0.000 2 69 14 14 GLU C C 16.436 0.000 1 70 14 14 GLU CA C 55.641 0.000 1 71 14 14 GLU CB C 30.989 0.000 1 72 14 14 GLU CG C 36.432 0.000 1 73 14 14 GLU N N 120.782 0.000 1 74 15 15 LYS H H 8.978 0.000 1 75 15 15 LYS HA H 4.100 0.000 1 76 15 15 LYS HB2 H 1.815 0.000 2 77 15 15 LYS HB3 H 1.654 0.000 2 78 15 15 LYS HD2 H 1.625 0.000 2 79 15 15 LYS HD3 H 1.575 0.000 2 80 15 15 LYS HE2 H 2.871 0.000 2 81 15 15 LYS HG2 H 1.097 0.000 2 82 15 15 LYS C C 16.970 0.000 1 83 15 15 LYS CA C 57.098 0.000 1 84 15 15 LYS CB C 31.680 0.000 1 85 15 15 LYS CD C 29.577 0.000 1 86 15 15 LYS CG C 24.834 0.000 1 87 15 15 LYS N N 124.913 0.000 1 88 16 16 VAL H H 8.976 0.000 1 89 16 16 VAL HA H 4.572 0.000 1 90 16 16 VAL HB H 2.030 0.000 1 91 16 16 VAL HG1 H 0.754 0.000 . 92 16 16 VAL HG2 H 0.544 0.000 . 93 16 16 VAL C C 14.148 0.000 1 94 16 16 VAL CA C 60.141 0.000 1 95 16 16 VAL CB C 34.881 0.000 1 96 16 16 VAL CG1 C 17.463 0.000 2 97 16 16 VAL CG2 C 21.019 0.000 2 98 16 16 VAL N N 119.007 0.000 1 99 17 17 ALA H H 8.023 0.000 1 100 17 17 ALA HA H 5.186 0.000 1 101 17 17 ALA HB H 1.494 0.000 . 102 17 17 ALA C C 14.664 0.000 1 103 17 17 ALA CA C 51.098 0.000 1 104 17 17 ALA CB C 22.853 0.000 1 105 17 17 ALA N N 121.167 0.000 1 106 18 18 MET H H 8.150 0.000 1 107 18 18 MET HA H 5.303 0.000 1 108 18 18 MET HB2 H 1.938 0.000 2 109 18 18 MET HG2 H 2.509 0.000 2 110 18 18 MET HG3 H 2.438 0.000 2 111 18 18 MET C C 14.413 0.000 1 112 18 18 MET CA C 53.607 0.000 1 113 18 18 MET CB C 35.038 0.000 1 114 18 18 MET CG C 31.194 0.000 1 115 18 18 MET N N 116.475 0.000 1 116 19 19 LEU H H 9.377 0.000 1 117 19 19 LEU HA H 5.268 0.000 1 118 19 19 LEU HB2 H 2.045 0.000 2 119 19 19 LEU HB3 H 1.282 0.000 2 120 19 19 LEU HD1 H 0.743 0.000 . 121 19 19 LEU HG H 1.521 0.000 1 122 19 19 LEU C C 13.617 0.000 1 123 19 19 LEU CA C 52.851 0.000 1 124 19 19 LEU CB C 44.705 0.000 1 125 19 19 LEU CD1 C 17.575 0.000 2 126 19 19 LEU CG C 27.247 0.000 1 127 19 19 LEU N N 126.244 0.000 1 128 20 20 ASN H H 10.032 0.000 1 129 20 20 ASN HA H 5.340 0.000 1 130 20 20 ASN HB2 H 2.750 0.000 2 131 20 20 ASN HB3 H 2.656 0.000 2 132 20 20 ASN C C 14.316 0.000 1 133 20 20 ASN CA C 51.344 0.000 1 134 20 20 ASN CB C 40.972 0.000 1 135 20 20 ASN N N 126.410 0.000 1 136 21 21 ILE H H 8.603 0.000 1 137 21 21 ILE HA H 4.829 0.000 1 138 21 21 ILE HB H 2.066 0.000 1 139 21 21 ILE HD1 H 0.799 0.000 . 140 21 21 ILE HG12 H 1.695 0.000 2 141 21 21 ILE HG2 H 0.988 0.000 . 142 21 21 ILE C C 14.409 0.000 1 143 21 21 ILE CA C 58.243 0.000 1 144 21 21 ILE CB C 37.477 0.000 1 145 21 21 ILE CD1 C 13.654 0.000 1 146 21 21 ILE CG1 C 26.182 0.000 1 147 21 21 ILE CG2 C 19.799 0.000 1 148 21 21 ILE N N 123.597 0.000 1 149 22 22 PRO HA H 4.178 0.000 1 150 22 22 PRO HB2 H 2.318 0.000 2 151 22 22 PRO HB3 H 1.961 0.000 2 152 22 22 PRO HD2 H 4.044 0.000 2 153 22 22 PRO HD3 H 3.681 0.000 2 154 22 22 PRO HG2 H 2.033 0.000 2 155 22 22 PRO HG3 H 1.807 0.000 2 156 22 22 PRO CA C 65.629 0.000 1 157 22 22 PRO CB C 31.806 0.000 1 158 22 22 PRO CD C 50.546 0.000 1 159 22 22 PRO CG C 26.793 0.000 1 160 23 23 LYS H H 9.374 0.000 1 161 23 23 LYS HA H 3.978 0.000 1 162 23 23 LYS HB2 H 1.971 0.000 2 163 23 23 LYS HB3 H 1.396 0.000 2 164 23 23 LYS HD2 H 1.664 0.000 2 165 23 23 LYS HE2 H 2.950 0.000 2 166 23 23 LYS HG2 H 1.373 0.000 2 167 23 23 LYS C C 17.231 0.000 1 168 23 23 LYS CA C 58.643 0.000 1 169 23 23 LYS CB C 33.171 0.000 1 170 23 23 LYS CD C 29.270 0.000 1 171 23 23 LYS CE C 49.998 0.000 1 172 23 23 LYS CG C 24.550 0.000 1 173 23 23 LYS N N 118.170 0.000 1 174 24 24 LEU H H 6.919 0.000 1 175 24 24 LEU HA H 4.319 0.000 1 176 24 24 LEU HB2 H 1.677 0.000 2 177 24 24 LEU HB3 H 1.439 0.000 2 178 24 24 LEU HD1 H 0.789 0.000 . 179 24 24 LEU HD2 H 0.714 0.000 . 180 24 24 LEU HG H 1.456 0.000 1 181 24 24 LEU C C 15.562 0.000 1 182 24 24 LEU CA C 52.965 0.000 1 183 24 24 LEU CB C 42.473 0.000 1 184 24 24 LEU CD1 C 25.197 0.000 2 185 24 24 LEU CD2 C 21.435 0.000 2 186 24 24 LEU CG C 27.081 0.000 1 187 24 24 LEU N N 111.810 0.000 1 188 25 25 LYS H H 7.921 0.000 1 189 25 25 LYS HA H 3.849 0.000 1 190 25 25 LYS HB2 H 1.972 0.000 2 191 25 25 LYS HB3 H 1.816 0.000 2 192 25 25 LYS HD2 H 1.675 0.000 2 193 25 25 LYS HE2 H 2.940 0.000 2 194 25 25 LYS HG2 H 1.333 0.000 2 195 25 25 LYS C C 15.297 0.000 1 196 25 25 LYS CA C 56.598 0.000 1 197 25 25 LYS CB C 28.918 0.000 1 198 25 25 LYS CD C 29.055 0.000 1 199 25 25 LYS CE C 41.719 0.000 1 200 25 25 LYS CG C 24.761 0.000 1 201 25 25 LYS N N 115.814 0.000 1 202 26 26 LYS H H 6.765 0.000 1 203 26 26 LYS HA H 4.559 0.000 1 204 26 26 LYS HB2 H 1.380 0.000 2 205 26 26 LYS HB3 H 1.301 0.000 2 206 26 26 LYS HD2 H 1.487 0.000 2 207 26 26 LYS HE2 H 2.866 0.000 2 208 26 26 LYS HG2 H 1.149 0.000 2 209 26 26 LYS C C 13.961 0.000 1 210 26 26 LYS CA C 53.788 0.000 1 211 26 26 LYS CB C 37.483 0.000 1 212 26 26 LYS CD C 28.695 0.000 1 213 26 26 LYS CE C 41.527 0.000 1 214 26 26 LYS CG C 24.611 0.000 1 215 26 26 LYS N N 115.145 0.000 1 216 27 27 LYS H H 7.857 0.000 1 217 27 27 LYS HA H 5.452 0.000 1 218 27 27 LYS HB2 H 1.628 0.000 2 219 27 27 LYS HB3 H 1.473 0.000 2 220 27 27 LYS HE2 H 2.739 0.000 2 221 27 27 LYS HG2 H 1.198 0.000 2 222 27 27 LYS C C 15.482 0.000 1 223 27 27 LYS CA C 53.883 0.000 1 224 27 27 LYS CB C 35.855 0.000 1 225 27 27 LYS CE C 41.348 0.000 1 226 27 27 LYS CG C 24.552 0.000 1 227 27 27 LYS N N 119.566 0.000 1 228 28 28 PHE H H 9.397 0.000 1 229 28 28 PHE HA H 4.871 0.000 1 230 28 28 PHE HB2 H 3.176 0.000 2 231 28 28 PHE HB3 H 2.700 0.000 2 232 28 28 PHE HD1 H 7.130 0.000 3 233 28 28 PHE HD2 H 7.130 0.000 3 234 28 28 PHE HE1 H 7.132 0.000 3 235 28 28 PHE HE2 H 7.132 0.000 3 236 28 28 PHE C C 15.477 0.000 1 237 28 28 PHE CA C 56.100 0.000 1 238 28 28 PHE CB C 42.734 0.000 1 239 28 28 PHE CD1 C 132.113 0.000 3 240 28 28 PHE CE1 C 131.884 0.000 3 241 28 28 PHE N N 118.909 0.000 1 242 29 29 SER H H 9.010 0.000 1 243 29 29 SER HA H 4.848 0.000 1 244 29 29 SER HB2 H 3.939 0.000 2 245 29 29 SER HB3 H 3.347 0.000 2 246 29 29 SER C C 12.010 0.000 1 247 29 29 SER CA C 59.961 0.000 1 248 29 29 SER CB C 64.433 0.000 1 249 29 29 SER N N 121.189 0.000 1 250 30 30 ILE H H 8.079 0.000 1 251 30 30 ILE HA H 4.942 0.000 1 252 30 30 ILE HB H 1.545 0.000 1 253 30 30 ILE HD1 H 0.681 0.000 . 254 30 30 ILE HG12 H 0.951 0.000 2 255 30 30 ILE HG2 H 0.759 0.000 . 256 30 30 ILE C C 14.874 0.000 1 257 30 30 ILE CA C 57.775 0.000 1 258 30 30 ILE CB C 38.001 0.000 1 259 30 30 ILE CD1 C 14.013 0.000 1 260 30 30 ILE CG1 C 25.832 0.000 1 261 30 30 ILE CG2 C 19.059 0.000 1 262 30 30 ILE N N 120.589 0.000 1 263 31 31 TYR H H 9.197 0.000 1 264 31 31 TYR HA H 5.299 0.000 1 265 31 31 TYR HB2 H 2.745 0.000 2 266 31 31 TYR HB3 H 2.663 0.000 2 267 31 31 TYR HD1 H 7.138 0.000 3 268 31 31 TYR HD2 H 7.138 0.000 3 269 31 31 TYR HE1 H 6.721 0.000 3 270 31 31 TYR HE2 H 6.721 0.000 3 271 31 31 TYR C C 14.806 0.000 1 272 31 31 TYR CA C 56.120 0.000 1 273 31 31 TYR CB C 41.139 0.000 1 274 31 31 TYR CD1 C 132.447 0.000 3 275 31 31 TYR CE1 C 131.038 0.000 3 276 31 31 TYR N N 127.458 0.000 1 277 32 32 TRP H H 9.018 0.000 1 278 32 32 TRP HA H 4.583 0.000 1 279 32 32 TRP HB2 H 3.699 0.000 2 280 32 32 TRP HB3 H 2.999 0.000 2 281 32 32 TRP HD1 H 6.586 0.000 1 282 32 32 TRP HE1 H 10.176 0.000 1 283 32 32 TRP HE3 H 7.340 0.000 1 284 32 32 TRP HH2 H 7.112 0.000 1 285 32 32 TRP HZ2 H 7.514 0.000 1 286 32 32 TRP HZ3 H 6.996 0.000 1 287 32 32 TRP C C 15.194 0.000 1 288 32 32 TRP CA C 57.396 0.000 1 289 32 32 TRP CB C 29.670 0.000 1 290 32 32 TRP CD1 C 123.380 0.000 1 291 32 32 TRP CE3 C 112.995 0.000 1 292 32 32 TRP CH2 C 119.217 0.000 1 293 32 32 TRP CZ2 C 105.280 0.000 1 294 32 32 TRP CZ3 C 115.854 0.000 1 295 32 32 TRP N N 121.993 0.000 1 296 33 33 GLY H H 7.771 0.000 1 297 33 33 GLY HA2 H 4.460 0.000 2 298 33 33 GLY HA3 H 3.098 0.000 2 299 33 33 GLY C C 11.936 0.000 1 300 33 33 GLY CA C 44.532 0.000 1 301 33 33 GLY N N 120.470 0.000 1 302 34 34 ALA H H 7.901 0.000 1 303 34 34 ALA HA H 4.445 0.000 1 304 34 34 ALA HB H 0.897 0.000 . 305 34 34 ALA C C 16.174 0.000 1 306 34 34 ALA CA C 49.913 0.000 1 307 34 34 ALA CB C 18.955 0.000 1 308 34 34 ALA N N 120.239 0.000 1 309 35 35 ASP H H 7.956 0.000 1 310 35 35 ASP HA H 4.450 0.000 1 311 35 35 ASP HB2 H 2.683 0.000 2 312 35 35 ASP HB3 H 2.599 0.000 2 313 35 35 ASP C C 15.990 0.000 1 314 35 35 ASP CA C 53.030 0.000 1 315 35 35 ASP CB C 41.508 0.000 1 316 35 35 ASP N N 118.828 0.000 1 317 36 36 ASP H H 8.536 0.000 1 318 36 36 ASP HA H 4.342 0.000 1 319 36 36 ASP HB2 H 2.647 0.000 2 320 36 36 ASP HB3 H 2.509 0.000 2 321 36 36 ASP C C 17.296 0.000 1 322 36 36 ASP CA C 55.183 0.000 1 323 36 36 ASP CB C 39.837 0.000 1 324 36 36 ASP N N 120.955 0.000 1 325 37 37 ALA H H 8.160 0.000 1 326 37 37 ALA HA H 4.060 0.000 1 327 37 37 ALA HB H 1.333 0.000 . 328 37 37 ALA C C 19.598 0.000 1 329 37 37 ALA CA C 53.967 0.000 1 330 37 37 ALA CB C 18.009 0.000 1 331 37 37 ALA N N 119.387 0.000 1 332 38 38 THR H H 7.617 0.000 1 333 38 38 THR HA H 3.850 0.000 1 334 38 38 THR HB H 4.413 0.000 1 335 38 38 THR HG2 H 1.011 0.000 . 336 38 38 THR N N 113.721 0.000 1 337 42 42 GLY HA2 H 3.875 0.000 2 338 42 42 GLY HA3 H 3.658 0.000 2 339 42 42 GLY CA C 46.480 0.000 1 340 42 42 GLY N N 106.310 0.000 1 341 43 43 VAL H H 8.262 0.000 1 342 43 43 VAL HA H 4.481 0.000 1 343 43 43 VAL HB H 1.934 0.000 1 344 43 43 VAL HG1 H 0.766 0.000 . 345 43 43 VAL HG2 H 0.675 0.000 . 346 43 43 VAL C C 14.308 0.000 1 347 43 43 VAL CA C 61.079 0.000 1 348 43 43 VAL CB C 32.911 0.000 1 349 43 43 VAL N N 121.961 0.000 1 350 44 44 GLY H H 9.048 0.000 1 351 44 44 GLY HA2 H 4.270 0.000 2 352 44 44 GLY HA3 H 3.650 0.000 2 353 44 44 GLY C C 12.465 0.000 1 354 44 44 GLY CA C 44.348 0.000 1 355 44 44 GLY N N 114.136 0.000 1 356 45 45 MET H H 8.966 0.000 1 357 45 45 MET HA H 4.742 0.000 1 358 45 45 MET HB2 H 1.875 0.000 2 359 45 45 MET HB3 H 1.558 0.000 2 360 45 45 MET HG2 H 2.296 0.000 2 361 45 45 MET C C 13.873 0.000 1 362 45 45 MET CA C 54.084 0.000 1 363 45 45 MET CB C 34.548 0.000 1 364 45 45 MET CG C 31.147 0.000 1 365 45 45 MET N N 124.825 0.000 1 366 46 46 PHE H H 8.803 0.000 1 367 46 46 PHE HA H 3.645 0.000 1 368 46 46 PHE HB2 H 2.721 0.000 2 369 46 46 PHE HB3 H 2.541 0.000 2 370 46 46 PHE HD1 H 6.756 0.000 3 371 46 46 PHE HD2 H 6.756 0.000 3 372 46 46 PHE HE1 H 7.138 0.000 3 373 46 46 PHE HE2 H 7.138 0.000 3 374 46 46 PHE C C 15.023 0.000 1 375 46 46 PHE CA C 59.286 0.000 1 376 46 46 PHE CB C 40.644 0.000 1 377 46 46 PHE CD1 C 131.000 0.000 3 378 46 46 PHE CE1 C 132.709 0.000 3 379 46 46 PHE N N 127.637 0.000 1 380 47 47 VAL H H 7.935 0.000 1 381 47 47 VAL HA H 3.663 0.000 1 382 47 47 VAL HB H 1.416 0.000 1 383 47 47 VAL HG1 H 0.547 0.000 . 384 47 47 VAL HG2 H -0.676 0.000 . 385 47 47 VAL C C 14.235 0.000 1 386 47 47 VAL CA C 61.455 0.000 1 387 47 47 VAL CB C 32.002 0.000 1 388 47 47 VAL CG1 C 19.948 0.000 2 389 47 47 VAL CG2 C 17.392 0.000 2 390 47 47 VAL N N 130.544 0.000 1 391 48 48 SER H H 7.966 0.000 1 392 48 48 SER HA H 4.626 0.000 1 393 48 48 SER HB2 H 4.039 0.000 2 394 48 48 SER HB3 H 3.870 0.000 2 395 48 48 SER C C 13.167 0.000 1 396 48 48 SER CA C 57.384 0.000 1 397 48 48 SER CB C 65.720 0.000 1 398 48 48 SER N N 120.133 0.000 1 399 49 49 ASP H H 8.687 0.000 1 400 49 49 ASP HA H 4.603 0.000 1 401 49 49 ASP HB2 H 2.738 0.000 2 402 49 49 ASP C C 14.539 0.000 1 403 49 49 ASP CA C 55.222 0.000 1 404 49 49 ASP CB C 40.206 0.000 1 405 49 49 ASP N N 116.474 0.000 1 406 50 50 VAL H H 7.765 0.000 1 407 50 50 VAL HA H 4.478 0.000 1 408 50 50 VAL HB H 2.312 0.000 1 409 50 50 VAL HG1 H 0.884 0.000 . 410 50 50 VAL HG2 H 0.684 0.000 . 411 50 50 VAL C C 14.487 0.000 1 412 50 50 VAL CA C 60.840 0.000 1 413 50 50 VAL CB C 32.067 0.000 1 414 50 50 VAL CG1 C 20.930 0.000 2 415 50 50 VAL CG2 C 17.961 0.000 2 416 50 50 VAL N N 109.279 0.000 1 417 51 51 THR H H 7.095 0.000 1 418 51 51 THR HA H 5.293 0.000 1 419 51 51 THR HB H 4.975 0.000 1 420 51 51 THR HG2 H 0.700 0.000 . 421 51 51 THR C C 14.591 0.000 1 422 51 51 THR CA C 58.487 0.000 1 423 51 51 THR CB C 71.674 0.000 1 424 51 51 THR CG2 C 22.071 0.000 1 425 51 51 THR N N 110.412 0.000 1 426 52 52 THR H H 8.829 0.000 1 427 52 52 THR HA H 4.988 0.000 1 428 52 52 THR HB H 4.516 0.000 1 429 52 52 THR HG2 H 0.995 0.000 . 430 52 52 THR C C 17.060 0.000 1 431 52 52 THR CA C 59.777 0.000 1 432 52 52 THR CB C 72.911 0.000 1 433 52 52 THR CG2 C 19.322 0.000 1 434 52 52 THR N N 109.531 0.000 1 435 53 53 THR H H 8.851 0.000 1 436 53 53 THR HA H 4.601 0.000 1 437 53 53 THR HB H 4.134 0.000 1 438 53 53 THR HG2 H 1.629 0.000 . 439 53 53 THR C C 16.085 0.000 1 440 53 53 THR CA C 60.920 0.000 1 441 53 53 THR CB C 67.192 0.000 1 442 53 53 THR CG2 C 22.332 0.000 1 443 53 53 THR N N 113.821 0.000 1 444 54 54 PRO HA H 4.023 0.000 1 445 54 54 PRO HB2 H 1.617 0.000 2 446 54 54 PRO HB3 H 0.649 0.000 2 447 54 54 PRO HD2 H 3.245 0.000 2 448 54 54 PRO HD3 H 2.138 0.000 2 449 54 54 PRO HG2 H 1.447 0.000 2 450 54 54 PRO HG3 H 1.262 0.000 2 451 54 54 PRO CA C 64.658 0.000 1 452 54 54 PRO CB C 29.665 0.000 1 453 54 54 PRO CD C 48.866 0.000 1 454 54 54 PRO CG C 29.113 0.000 1 455 55 55 SER H H 6.889 0.000 1 456 55 55 SER HA H 4.481 0.000 1 457 55 55 SER HB2 H 4.128 0.000 2 458 55 55 SER HB3 H 4.003 0.000 2 459 55 55 SER C C 16.253 0.000 1 460 55 55 SER CA C 58.086 0.000 1 461 55 55 SER CB C 62.950 0.000 1 462 55 55 SER N N 105.932 0.000 1 463 56 56 GLY H H 7.728 0.000 1 464 56 56 GLY HA2 H 4.174 0.000 2 465 56 56 GLY HA3 H 3.719 0.000 2 466 56 56 GLY C C 15.832 0.000 1 467 56 56 GLY CA C 45.213 0.000 1 468 56 56 GLY N N 109.653 0.000 1 469 57 57 GLY H H 7.471 0.000 1 470 57 57 GLY HA2 H 3.869 0.000 2 471 57 57 GLY HA3 H 3.663 0.000 2 472 57 57 GLY C C 12.905 0.000 1 473 57 57 GLY CA C 46.480 0.000 1 474 57 57 GLY N N 105.848 0.000 1 475 58 58 GLY H H 7.545 0.000 1 476 58 58 GLY HA2 H 4.372 0.000 2 477 58 58 GLY HA3 H 3.196 0.000 2 478 58 58 GLY C C 12.807 0.000 1 479 58 58 GLY CA C 43.642 0.000 1 480 58 58 GLY N N 108.941 0.000 1 481 59 59 HIS H H 9.517 0.000 1 482 59 59 HIS HA H 5.162 0.000 1 483 59 59 HIS HB2 H 3.578 0.000 2 484 59 59 HIS HB3 H 2.756 0.000 2 485 59 59 HIS HD2 H 6.795 0.000 1 486 59 59 HIS HE1 H 7.923 0.000 1 487 59 59 HIS C C 14.930 0.000 1 488 59 59 HIS CA C 52.820 0.000 1 489 59 59 HIS CB C 30.250 0.000 1 490 59 59 HIS CD2 C 123.220 0.000 1 491 59 59 HIS CE1 C 142.939 0.000 1 492 59 59 HIS N N 127.621 0.000 1 493 60 60 THR H H 9.769 0.000 1 494 60 60 THR HA H 4.870 0.000 1 495 60 60 THR HB H 3.627 0.000 1 496 60 60 THR HG2 H 0.916 0.000 . 497 60 60 THR C C 11.847 0.000 1 498 60 60 THR CA C 61.358 0.000 1 499 60 60 THR CB C 69.821 0.000 1 500 60 60 THR CG2 C 22.059 0.000 1 501 60 60 THR N N 127.768 0.000 1 502 61 61 VAL H H 8.548 0.000 1 503 61 61 VAL HA H 4.641 0.000 1 504 61 61 VAL HB H 1.335 0.000 1 505 61 61 VAL HG1 H 0.275 0.000 . 506 61 61 VAL HG2 H -0.142 0.000 . 507 61 61 VAL C C 13.794 0.000 1 508 61 61 VAL CA C 59.808 0.000 1 509 61 61 VAL CB C 33.334 0.000 1 510 61 61 VAL CG1 C 19.899 0.000 2 511 61 61 VAL CG2 C 19.550 0.000 2 512 61 61 VAL N N 126.493 0.000 1 513 62 62 LEU H H 9.330 0.000 1 514 62 62 LEU HA H 5.345 0.000 1 515 62 62 LEU HB2 H 1.698 0.000 2 516 62 62 LEU HB3 H 1.010 0.000 2 517 62 62 LEU HD1 H 0.714 0.000 . 518 62 62 LEU HD2 H 0.659 0.000 . 519 62 62 LEU HG H 1.514 0.000 1 520 62 62 LEU C C 15.554 0.000 1 521 62 62 LEU CA C 51.143 0.000 1 522 62 62 LEU CB C 43.344 0.000 1 523 62 62 LEU CD1 C 26.782 0.000 2 524 62 62 LEU CD2 C 23.675 0.000 2 525 62 62 LEU CG C 26.577 0.000 1 526 62 62 LEU N N 126.162 0.000 1 527 63 63 SER H H 9.129 0.000 1 528 63 63 SER HA H 5.328 0.000 1 529 63 63 SER HB2 H 3.648 0.000 2 530 63 63 SER HB3 H 3.349 0.000 2 531 63 63 SER C C 14.576 0.000 1 532 63 63 SER CA C 54.893 0.000 1 533 63 63 SER CB C 64.901 0.000 1 534 63 63 SER N N 116.370 0.000 1 535 64 64 GLY H H 8.731 0.000 1 536 64 64 GLY HA2 H 4.309 0.000 2 537 64 64 GLY HA3 H 3.394 0.000 2 538 64 64 GLY C C 13.058 0.000 1 539 64 64 GLY CA C 45.547 0.000 1 540 64 64 GLY N N 111.708 0.000 1 541 71 71 THR H H 7.256 0.000 1 542 71 71 THR HA H 3.941 0.000 1 543 71 71 THR HB H 3.340 0.000 1 544 71 71 THR CA C 57.410 0.000 1 545 71 71 THR N N 112.406 0.000 1 546 72 72 ASP H H 8.495 0.000 1 547 72 72 ASP HA H 4.387 0.000 1 548 72 72 ASP HB2 H 2.675 0.000 2 549 72 72 ASP HB3 H 2.513 0.000 2 550 72 72 ASP CA C 55.504 0.000 1 551 72 72 ASP N N 118.436 0.000 1 552 73 73 LEU H H 7.838 0.000 1 553 73 73 LEU HA H 3.777 0.000 1 554 73 73 LEU HB2 H 1.479 0.000 2 555 73 73 LEU HB3 H 1.305 0.000 2 556 73 73 LEU HD1 H 0.538 0.000 . 557 73 73 LEU CA C 57.203 0.000 1 558 73 73 LEU N N 117.689 0.000 1 559 74 74 GLY H H 7.882 0.000 1 560 74 74 GLY HA2 H 4.060 0.000 2 561 74 74 GLY HA3 H 3.899 0.000 2 562 74 74 GLY C C 13.703 0.000 1 563 74 74 GLY CA C 45.507 0.000 1 564 74 74 GLY N N 106.141 0.000 1 565 75 75 GLN H H 7.593 0.000 1 566 75 75 GLN HA H 4.229 0.000 1 567 75 75 GLN HB2 H 2.216 0.000 2 568 75 75 GLN HB3 H 1.949 0.000 2 569 75 75 GLN HG2 H 2.388 0.000 2 570 75 75 GLN HG3 H 2.324 0.000 2 571 75 75 GLN C C 17.319 0.000 1 572 75 75 GLN CA C 56.016 0.000 1 573 75 75 GLN CB C 29.310 0.000 1 574 75 75 GLN CG C 33.660 0.000 1 575 75 75 GLN N N 115.943 0.000 1 576 76 76 LEU H H 7.279 0.000 1 577 76 76 LEU HA H 4.373 0.000 1 578 76 76 LEU HB2 H 2.009 0.000 2 579 76 76 LEU HB3 H 1.310 0.000 2 580 76 76 LEU HD1 H 0.931 0.000 . 581 76 76 LEU HD2 H 0.799 0.000 . 582 76 76 LEU HG H 1.690 0.000 1 583 76 76 LEU C C 15.639 0.000 1 584 76 76 LEU CA C 54.578 0.000 1 585 76 76 LEU CB C 41.720 0.000 1 586 76 76 LEU CD1 C 26.131 0.000 2 587 76 76 LEU CD2 C 24.590 0.000 2 588 76 76 LEU CG C 27.077 0.000 1 589 76 76 LEU N N 117.715 0.000 1 590 77 77 LYS H H 9.508 0.000 1 591 77 77 LYS HA H 4.545 0.000 1 592 77 77 LYS HB2 H 1.844 0.000 2 593 77 77 LYS HB3 H 1.613 0.000 2 594 77 77 LYS HD2 H 1.705 0.000 2 595 77 77 LYS HE2 H 3.001 0.000 2 596 77 77 LYS HG2 H 1.355 0.000 2 597 77 77 LYS C C 15.553 0.000 1 598 77 77 LYS CA C 53.336 0.000 1 599 77 77 LYS CB C 36.380 0.000 1 600 77 77 LYS CD C 28.317 0.000 1 601 77 77 LYS CE C 41.616 0.000 1 602 77 77 LYS CG C 24.915 0.000 1 603 77 77 LYS N N 122.125 0.000 1 604 78 78 GLU H H 8.894 0.000 1 605 78 78 GLU HA H 3.523 0.000 1 606 78 78 GLU HB2 H 1.926 0.000 2 607 78 78 GLU HG2 H 2.241 0.000 2 608 78 78 GLU HG3 H 2.126 0.000 2 609 78 78 GLU C C 17.053 0.000 1 610 78 78 GLU CA C 59.205 0.000 1 611 78 78 GLU CB C 28.284 0.000 1 612 78 78 GLU CG C 36.480 0.000 1 613 78 78 GLU N N 118.769 0.000 1 614 79 79 LYS H H 8.900 0.000 1 615 79 79 LYS HA H 3.751 0.000 1 616 79 79 LYS HB2 H 2.405 0.000 2 617 79 79 LYS HB3 H 1.988 0.000 2 618 79 79 LYS HD2 H 1.671 0.000 2 619 79 79 LYS HD3 H 1.619 0.000 2 620 79 79 LYS HE2 H 2.968 0.000 2 621 79 79 LYS HG2 H 1.407 0.000 2 622 79 79 LYS C C 16.434 0.000 1 623 79 79 LYS CA C 59.231 0.000 1 624 79 79 LYS CB C 29.657 0.000 1 625 79 79 LYS CD C 28.594 0.000 1 626 79 79 LYS CE C 41.704 0.000 1 627 79 79 LYS CG C 25.505 0.000 1 628 79 79 LYS N N 114.676 0.000 1 629 80 80 ASP H H 8.046 0.000 1 630 80 80 ASP HA H 4.946 0.000 1 631 80 80 ASP HB2 H 3.187 0.000 2 632 80 80 ASP HB3 H 2.639 0.000 2 633 80 80 ASP C C 15.886 0.000 1 634 80 80 ASP CA C 55.661 0.000 1 635 80 80 ASP CB C 41.782 0.000 1 636 80 80 ASP N N 119.539 0.000 1 637 81 81 THR H H 8.083 0.000 1 638 81 81 THR HA H 5.321 0.000 1 639 81 81 THR HB H 4.028 0.000 1 640 81 81 THR HG2 H 1.208 0.000 . 641 81 81 THR C C 14.221 0.000 1 642 81 81 THR CA C 61.103 0.000 1 643 81 81 THR CB C 71.264 0.000 1 644 81 81 THR CG2 C 22.351 0.000 1 645 81 81 THR N N 111.423 0.000 1 646 82 82 LEU H H 8.674 0.000 1 647 82 82 LEU HA H 4.836 0.000 1 648 82 82 LEU HB2 H 1.554 0.000 2 649 82 82 LEU HB3 H 1.205 0.000 2 650 82 82 LEU HD1 H 0.916 0.000 . 651 82 82 LEU HG H 0.595 0.000 1 652 82 82 LEU C C 14.850 0.000 1 653 82 82 LEU CA C 53.721 0.000 1 654 82 82 LEU CB C 45.655 0.000 1 655 82 82 LEU CD1 C 24.718 0.000 2 656 82 82 LEU CG C 25.931 0.000 1 657 82 82 LEU N N 120.298 0.000 1 658 83 83 VAL H H 8.670 0.000 1 659 83 83 VAL HA H 5.269 0.000 1 660 83 83 VAL HB H 2.054 0.000 1 661 83 83 VAL HG1 H 0.933 0.000 . 662 83 83 VAL C C 14.766 0.000 1 663 83 83 VAL CA C 61.157 0.000 1 664 83 83 VAL CB C 34.923 0.000 1 665 83 83 VAL CG1 C 20.998 0.000 2 666 83 83 VAL N N 121.676 0.000 1 667 84 84 LEU H H 10.036 0.000 1 668 84 84 LEU HA H 5.647 0.000 1 669 84 84 LEU HB2 H 1.888 0.000 2 670 84 84 LEU HB3 H 1.704 0.000 2 671 84 84 LEU HD1 H 0.794 0.000 . 672 84 84 LEU HD2 H 0.063 0.000 . 673 84 84 LEU HG H 1.663 0.000 1 674 84 84 LEU C C 15.644 0.000 1 675 84 84 LEU CA C 53.160 0.000 1 676 84 84 LEU CB C 46.815 0.000 1 677 84 84 LEU CD1 C 26.408 0.000 2 678 84 84 LEU CD2 C 25.507 0.000 2 679 84 84 LEU CG C 27.972 0.000 1 680 84 84 LEU N N 129.813 0.000 1 681 85 85 GLU H H 9.117 0.000 1 682 85 85 GLU HA H 5.293 0.000 1 683 85 85 GLU HB2 H 2.023 0.000 2 684 85 85 GLU HB3 H 1.977 0.000 2 685 85 85 GLU HG2 H 2.155 0.000 2 686 85 85 GLU C C 15.910 0.000 1 687 85 85 GLU CA C 54.716 0.000 1 688 85 85 GLU CB C 30.904 0.000 1 689 85 85 GLU CG C 35.789 0.000 1 690 85 85 GLU N N 125.094 0.000 1 691 86 86 TYR H H 9.053 0.000 1 692 86 86 TYR HA H 4.825 0.000 1 693 86 86 TYR HB2 H 2.958 0.000 2 694 86 86 TYR HB3 H 2.828 0.000 2 695 86 86 TYR HD1 H 7.259 0.000 3 696 86 86 TYR HD2 H 7.259 0.000 3 697 86 86 TYR HE1 H 6.878 0.000 3 698 86 86 TYR HE2 H 6.878 0.000 3 699 86 86 TYR C C 14.077 0.000 1 700 86 86 TYR CA C 57.516 0.000 1 701 86 86 TYR CB C 41.720 0.000 1 702 86 86 TYR CD1 C 136.106 0.000 3 703 86 86 TYR CE1 C 108.838 0.000 3 704 86 86 TYR N N 125.117 0.000 1 705 87 87 ASP H H 9.071 0.000 1 706 87 87 ASP HA H 3.921 0.000 1 707 87 87 ASP HB2 H 2.662 0.000 2 708 87 87 ASP HB3 H 1.438 0.000 2 709 87 87 ASP C C 11.773 0.000 1 710 87 87 ASP CA C 54.613 0.000 1 711 87 87 ASP CB C 39.659 0.000 1 712 87 87 ASP N N 130.832 0.000 1 713 88 88 ASN H H 8.623 0.000 1 714 88 88 ASN HA H 4.193 0.000 1 715 88 88 ASN HB2 H 2.953 0.000 2 716 88 88 ASN HB3 H 2.915 0.000 2 717 88 88 ASN C C 13.995 0.000 1 718 88 88 ASN CA C 54.528 0.000 1 719 88 88 ASN CB C 37.383 0.000 1 720 88 88 ASN N N 109.843 0.000 1 721 89 89 LYS H H 7.921 0.000 1 722 89 89 LYS HA H 4.743 0.000 1 723 89 89 LYS HB2 H 1.783 0.000 2 724 89 89 LYS HB3 H 1.243 0.000 2 725 89 89 LYS HD2 H 1.549 0.000 2 726 89 89 LYS HD3 H 1.458 0.000 2 727 89 89 LYS HE2 H 2.827 0.000 2 728 89 89 LYS HG2 H 1.372 0.000 2 729 89 89 LYS HG3 H 1.124 0.000 2 730 89 89 LYS C C 14.644 0.000 1 731 89 89 LYS CA C 55.133 0.000 1 732 89 89 LYS CB C 36.460 0.000 1 733 89 89 LYS CD C 28.711 0.000 1 734 89 89 LYS CE C 41.513 0.000 1 735 89 89 LYS CG C 25.254 0.000 1 736 89 89 LYS N N 119.021 0.000 1 737 90 90 THR H H 8.464 0.000 1 738 90 90 THR HA H 4.819 0.000 1 739 90 90 THR HB H 3.297 0.000 1 740 90 90 THR HG2 H 0.954 0.000 . 741 90 90 THR C C 12.823 0.000 1 742 90 90 THR CA C 61.745 0.000 1 743 90 90 THR CB C 69.709 0.000 1 744 90 90 THR CG2 C 22.062 0.000 1 745 90 90 THR N N 117.141 0.000 1 746 91 91 TYR H H 9.564 0.000 1 747 91 91 TYR HA H 4.620 0.000 1 748 91 91 TYR HB2 H 3.115 0.000 2 749 91 91 TYR HB3 H 2.734 0.000 2 750 91 91 TYR HD1 H 7.132 0.000 3 751 91 91 TYR HD2 H 7.132 0.000 3 752 91 91 TYR HE1 H 6.869 0.000 3 753 91 91 TYR HE2 H 6.869 0.000 3 754 91 91 TYR C C 14.313 0.000 1 755 91 91 TYR CA C 56.764 0.000 1 756 91 91 TYR CB C 41.054 0.000 1 757 91 91 TYR CD1 C 129.785 0.000 3 758 91 91 TYR CE1 C 124.353 0.000 3 759 91 91 TYR N N 127.333 0.000 1 760 92 92 THR H H 8.705 0.000 1 761 92 92 THR HA H 4.941 0.000 1 762 92 92 THR HB H 3.932 0.000 1 763 92 92 THR HG2 H 1.116 0.000 . 764 92 92 THR C C 12.464 0.000 1 765 92 92 THR CA C 61.320 0.000 1 766 92 92 THR CB C 69.546 0.000 1 767 92 92 THR CG2 C 21.159 0.000 1 768 92 92 THR N N 117.512 0.000 1 769 93 93 TYR H H 9.381 0.000 1 770 93 93 TYR HA H 5.431 0.000 1 771 93 93 TYR HB2 H 2.617 0.000 2 772 93 93 TYR HB3 H 2.569 0.000 2 773 93 93 TYR HD1 H 6.722 0.000 3 774 93 93 TYR HD2 H 6.722 0.000 3 775 93 93 TYR HE1 H 6.482 0.000 3 776 93 93 TYR HE2 H 6.482 0.000 3 777 93 93 TYR C C 14.846 0.000 1 778 93 93 TYR CA C 55.804 0.000 1 779 93 93 TYR CB C 42.627 0.000 1 780 93 93 TYR CD1 C 134.739 0.000 3 781 93 93 TYR CE1 C 135.823 0.000 3 782 93 93 TYR N N 122.729 0.000 1 783 94 94 GLU H H 9.114 0.000 1 784 94 94 GLU HA H 4.901 0.000 1 785 94 94 GLU HB2 H 1.922 0.000 2 786 94 94 GLU HB3 H 1.838 0.000 2 787 94 94 GLU HG2 H 2.077 0.000 2 788 94 94 GLU HG3 H 1.924 0.000 2 789 94 94 GLU C C 17.060 0.000 1 790 94 94 GLU CA C 54.073 0.000 1 791 94 94 GLU CB C 33.787 0.000 1 792 94 94 GLU CG C 37.124 0.000 1 793 94 94 GLU N N 121.240 0.000 1 794 95 95 ILE H H 9.293 0.000 1 795 95 95 ILE HA H 3.737 0.000 1 796 95 95 ILE HB H 1.978 0.000 1 797 95 95 ILE HD1 H 0.767 0.000 . 798 95 95 ILE HG12 H 1.209 0.000 2 799 95 95 ILE HG2 H 0.795 0.000 . 800 95 95 ILE C C 16.261 0.000 1 801 95 95 ILE CA C 64.664 0.000 1 802 95 95 ILE CB C 37.472 0.000 1 803 95 95 ILE CD1 C 14.249 0.000 1 804 95 95 ILE CG1 C 24.334 0.000 1 805 95 95 ILE CG2 C 17.549 0.000 1 806 95 95 ILE N N 128.345 0.000 1 807 96 96 GLN H H 10.101 0.000 1 808 96 96 GLN HA H 4.831 0.000 1 809 96 96 GLN HB2 H 2.153 0.000 2 810 96 96 GLN HB3 H 2.042 0.000 2 811 96 96 GLN HG2 H 2.342 0.000 2 812 96 96 GLN C C 14.674 0.000 1 813 96 96 GLN CA C 54.632 0.000 1 814 96 96 GLN CB C 31.165 0.000 1 815 96 96 GLN CG C 32.347 0.000 1 816 96 96 GLN N N 127.034 0.000 1 817 97 97 LYS H H 7.958 0.000 1 818 97 97 LYS HA H 4.658 0.000 1 819 97 97 LYS HB2 H 1.739 0.000 2 820 97 97 LYS HE2 H 2.877 0.000 2 821 97 97 LYS HG2 H 1.334 0.000 2 822 97 97 LYS C C 13.200 0.000 1 823 97 97 LYS CA C 56.528 0.000 1 824 97 97 LYS CB C 36.462 0.000 1 825 97 97 LYS CG C 25.019 0.000 1 826 97 97 LYS N N 120.642 0.000 1 827 98 98 ILE H H 8.458 0.000 1 828 98 98 ILE HA H 5.221 0.000 1 829 98 98 ILE HB H 1.459 0.000 1 830 98 98 ILE HD1 H 0.936 0.000 . 831 98 98 ILE HG12 H 1.347 0.000 2 832 98 98 ILE HG2 H 0.506 0.000 . 833 98 98 ILE C C 15.821 0.000 1 834 98 98 ILE CA C 60.078 0.000 1 835 98 98 ILE CB C 42.082 0.000 1 836 98 98 ILE CD1 C 21.413 0.000 1 837 98 98 ILE CG1 C 27.991 0.000 1 838 98 98 ILE CG2 C 16.427 0.000 1 839 98 98 ILE N N 124.929 0.000 1 840 99 99 TRP H H 9.284 0.000 1 841 99 99 TRP HA H 4.661 0.000 1 842 99 99 TRP HB2 H 3.146 0.000 2 843 99 99 TRP HB3 H 3.088 0.000 2 844 99 99 TRP HD1 H 6.674 0.000 1 845 99 99 TRP HE1 H 10.164 0.000 1 846 99 99 TRP HE3 H 6.999 0.000 1 847 99 99 TRP HZ3 H 6.727 0.000 1 848 99 99 TRP C C 10.353 0.000 1 849 99 99 TRP CA C 56.388 0.000 1 850 99 99 TRP CB C 31.158 0.000 1 851 99 99 TRP CD1 C 125.125 0.000 1 852 99 99 TRP N N 129.003 0.000 1 853 99 99 TRP NE1 N 129.308 0.000 1 854 100 100 ILE H H 7.778 0.000 1 855 100 100 ILE HA H 4.616 0.000 1 856 100 100 ILE HB H 1.238 0.000 1 857 100 100 ILE HD1 H 0.350 0.000 . 858 100 100 ILE HG12 H 1.042 0.000 2 859 100 100 ILE HG13 H 0.117 0.000 2 860 100 100 ILE HG2 H 0.542 0.000 . 861 100 100 ILE C C 16.258 0.000 1 862 100 100 ILE CA C 58.973 0.000 1 863 100 100 ILE CB C 40.734 0.000 1 864 100 100 ILE CD1 C 13.717 0.000 1 865 100 100 ILE CG1 C 28.706 0.000 1 866 100 100 ILE CG2 C 17.990 0.000 1 867 100 100 ILE N N 117.553 0.000 1 868 101 101 THR H H 8.587 0.000 1 869 101 101 THR HA H 4.755 0.000 1 870 101 101 THR HB H 3.893 0.000 1 871 101 101 THR HG2 H 0.893 0.000 . 872 101 101 THR C C 12.069 0.000 1 873 101 101 THR CA C 57.557 0.000 1 874 101 101 THR CB C 70.656 0.000 1 875 101 101 THR CG2 C 17.868 0.000 1 876 101 101 THR N N 120.519 0.000 1 877 102 102 HIS H H 8.218 0.000 1 878 102 102 HIS HA H 5.402 0.000 1 879 102 102 HIS HB2 H 3.277 0.000 2 880 102 102 HIS HB3 H 3.236 0.000 2 881 102 102 HIS C C 16.781 0.000 1 882 102 102 HIS CA C 54.593 0.000 1 883 102 102 HIS CB C 31.240 0.000 1 884 102 102 HIS N N 119.885 0.000 1 885 103 103 ALA H H 8.423 0.000 1 886 103 103 ALA HA H 3.710 0.000 1 887 103 103 ALA HB H 1.263 0.000 . 888 103 103 ALA C C 17.587 0.000 1 889 103 103 ALA CA C 54.936 0.000 1 890 103 103 ALA CB C 17.981 0.000 1 891 103 103 ALA N N 121.632 0.000 1 892 104 104 ASP H H 8.325 0.000 1 893 104 104 ASP HA H 4.603 0.000 1 894 104 104 ASP HB2 H 2.732 0.000 2 895 104 104 ASP HB3 H 2.658 0.000 2 896 104 104 ASP C C 15.283 0.000 1 897 104 104 ASP CA C 53.070 0.000 1 898 104 104 ASP CB C 40.034 0.000 1 899 104 104 ASP N N 114.513 0.000 1 900 105 105 ASP H H 7.051 0.000 1 901 105 105 ASP HA H 4.174 0.000 1 902 105 105 ASP HB2 H 2.677 0.000 2 903 105 105 ASP HB3 H 1.908 0.000 2 904 105 105 ASP C C 17.674 0.000 1 905 105 105 ASP CA C 54.268 0.000 1 906 105 105 ASP CB C 39.846 0.000 1 907 105 105 ASP N N 119.184 0.000 1 908 106 106 ARG H H 8.917 0.000 1 909 106 106 ARG HA H 4.368 0.000 1 910 106 106 ARG HB2 H 2.056 0.000 2 911 106 106 ARG HB3 H 1.678 0.000 2 912 106 106 ARG HD2 H 3.119 0.000 2 913 106 106 ARG HG2 H 1.732 0.000 2 914 106 106 ARG HG3 H 1.666 0.000 2 915 106 106 ARG C C 17.709 0.000 1 916 106 106 ARG CA C 55.888 0.000 1 917 106 106 ARG CB C 29.264 0.000 1 918 106 106 ARG CD C 42.555 0.000 1 919 106 106 ARG CG C 26.669 0.000 1 920 106 106 ARG N N 127.834 0.000 1 921 107 107 THR H H 8.868 0.000 1 922 107 107 THR HA H 4.164 0.000 1 923 107 107 THR HB H 4.353 0.000 1 924 107 107 THR HG2 H 1.121 0.000 . 925 107 107 THR C C 13.548 0.000 1 926 107 107 THR CA C 62.350 0.000 1 927 107 107 THR CB C 68.935 0.000 1 928 107 107 THR CG2 C 20.849 0.000 1 929 107 107 THR N N 111.880 0.000 1 930 108 108 VAL H H 6.806 0.000 1 931 108 108 VAL HA H 3.942 0.000 1 932 108 108 VAL HB H 1.792 0.000 1 933 108 108 VAL HG1 H 0.749 0.000 . 934 108 108 VAL HG2 H 0.690 0.000 . 935 108 108 VAL C C 16.853 0.000 1 936 108 108 VAL CA C 63.878 0.000 1 937 108 108 VAL CB C 32.470 0.000 1 938 108 108 VAL CG1 C 21.166 0.000 2 939 108 108 VAL CG2 C 20.497 0.000 2 940 108 108 VAL N N 118.800 0.000 1 941 109 109 ILE H H 8.044 0.000 1 942 109 109 ILE HA H 3.465 0.000 1 943 109 109 ILE HB H 1.633 0.000 1 944 109 109 ILE HD1 H -0.075 0.000 . 945 109 109 ILE HG12 H 1.133 0.000 2 946 109 109 ILE HG13 H 0.368 0.000 2 947 109 109 ILE HG2 H 0.142 0.000 . 948 109 109 ILE C C 13.191 0.000 1 949 109 109 ILE CA C 60.963 0.000 1 950 109 109 ILE CB C 33.933 0.000 1 951 109 109 ILE CD1 C 11.495 0.000 1 952 109 109 ILE CG1 C 26.279 0.000 1 953 109 109 ILE CG2 C 17.237 0.000 1 954 109 109 ILE N N 120.219 0.000 1 955 110 110 ILE H H 6.877 0.000 1 956 110 110 ILE HA H 4.542 0.000 1 957 110 110 ILE HB H 1.881 0.000 1 958 110 110 ILE HD1 H 0.717 0.000 . 959 110 110 ILE HG12 H 1.142 0.000 2 960 110 110 ILE HG13 H 0.948 0.000 2 961 110 110 ILE HG2 H 0.783 0.000 . 962 110 110 ILE C C 14.405 0.000 1 963 110 110 ILE CA C 57.932 0.000 1 964 110 110 ILE CB C 42.146 0.000 1 965 110 110 ILE CD1 C 17.361 0.000 1 966 110 110 ILE CG1 C 24.516 0.000 1 967 110 110 ILE CG2 C 13.689 0.000 1 968 110 110 ILE N N 118.810 0.000 1 969 111 111 LYS H H 8.514 0.000 1 970 111 111 LYS HA H 4.609 0.000 1 971 111 111 LYS HB2 H 1.705 0.000 2 972 111 111 LYS HD2 H 1.669 0.000 2 973 111 111 LYS HD3 H 1.624 0.000 2 974 111 111 LYS HE2 H 2.944 0.000 2 975 111 111 LYS HG2 H 1.456 0.000 2 976 111 111 LYS HG3 H 1.346 0.000 2 977 111 111 LYS C C 16.528 0.000 1 978 111 111 LYS CA C 56.695 0.000 1 979 111 111 LYS CB C 33.092 0.000 1 980 111 111 LYS CD C 29.229 0.000 1 981 111 111 LYS CE C 41.712 0.000 1 982 111 111 LYS CG C 24.810 0.000 1 983 111 111 LYS N N 123.169 0.000 1 984 112 112 LYS H H 8.368 0.000 1 985 112 112 LYS HA H 4.726 0.000 1 986 112 112 LYS HB2 H 1.850 0.000 2 987 112 112 LYS HB3 H 1.626 0.000 2 988 112 112 LYS HD2 H 0.576 0.000 2 989 112 112 LYS HE2 H 2.189 0.000 2 990 112 112 LYS HE3 H 2.086 0.000 2 991 112 112 LYS HG2 H 1.099 0.000 2 992 112 112 LYS C C 15.996 0.000 1 993 112 112 LYS CA C 53.271 0.000 1 994 112 112 LYS CB C 36.089 0.000 1 995 112 112 LYS CD C 24.771 0.000 1 996 112 112 LYS CE C 42.351 0.000 1 997 112 112 LYS CG C 24.836 0.000 1 998 112 112 LYS N N 121.364 0.000 1 999 113 113 GLU H H 8.815 0.000 1 1000 113 113 GLU HA H 4.372 0.000 1 1001 113 113 GLU HB2 H 2.295 0.000 2 1002 113 113 GLU HB3 H 1.726 0.000 2 1003 113 113 GLU HG2 H 2.203 0.000 2 1004 113 113 GLU HG3 H 2.125 0.000 2 1005 113 113 GLU C C 14.477 0.000 1 1006 113 113 GLU CA C 55.175 0.000 1 1007 113 113 GLU CB C 29.097 0.000 1 1008 113 113 GLU CG C 36.014 0.000 1 1009 113 113 GLU N N 119.360 0.000 1 1010 114 114 GLU H H 7.426 0.000 1 1011 114 114 GLU HA H 4.701 0.000 1 1012 114 114 GLU HB2 H 1.954 0.000 2 1013 114 114 GLU HG2 H 2.011 0.000 2 1014 114 114 GLU HG3 H 1.895 0.000 2 1015 114 114 GLU C C 12.378 0.000 1 1016 114 114 GLU CA C 52.633 0.000 1 1017 114 114 GLU CB C 30.487 0.000 1 1018 114 114 GLU CG C 34.955 0.000 1 1019 114 114 GLU N N 117.663 0.000 1 1020 115 115 PRO HA H 4.725 0.000 1 1021 115 115 PRO HB2 H 2.215 0.000 2 1022 115 115 PRO HB3 H 2.070 0.000 2 1023 115 115 PRO HD2 H 3.664 0.000 2 1024 115 115 PRO HD3 H 3.596 0.000 2 1025 115 115 PRO HG2 H 2.239 0.000 2 1026 115 115 PRO HG3 H 1.931 0.000 2 1027 115 115 PRO CA C 62.352 0.000 1 1028 115 115 PRO CB C 30.706 0.000 1 1029 115 115 PRO CD C 49.760 0.000 1 1030 115 115 PRO CG C 28.362 0.000 1 1031 116 116 ILE H H 7.830 0.000 1 1032 116 116 ILE HA H 4.785 0.000 1 1033 116 116 ILE HB H 1.489 0.000 1 1034 116 116 ILE HD1 H 0.645 0.000 . 1035 116 116 ILE HG12 H 1.360 0.000 2 1036 116 116 ILE HG13 H 0.992 0.000 2 1037 116 116 ILE HG2 H 0.750 0.000 . 1038 116 116 ILE C C 12.992 0.000 1 1039 116 116 ILE CA C 56.976 0.000 1 1040 116 116 ILE CB C 41.420 0.000 1 1041 116 116 ILE CD1 C 9.887 0.000 1 1042 116 116 ILE CG1 C 26.424 0.000 1 1043 116 116 ILE CG2 C 17.672 0.000 1 1044 116 116 ILE N N 130.249 0.000 1 1045 117 117 LEU H H 8.838 0.000 1 1046 117 117 LEU HA H 5.307 0.000 1 1047 117 117 LEU HB2 H 0.840 0.000 2 1048 117 117 LEU HB3 H 0.098 0.000 2 1049 117 117 LEU HD1 H 0.069 0.000 . 1050 117 117 LEU HG H 0.361 0.000 1 1051 117 117 LEU C C 14.488 0.000 1 1052 117 117 LEU CA C 52.062 0.000 1 1053 117 117 LEU CB C 45.447 0.000 1 1054 117 117 LEU CD1 C 25.787 0.000 2 1055 117 117 LEU CG C 23.848 0.000 1 1056 117 117 LEU N N 128.340 0.000 1 1057 118 118 THR H H 8.950 0.000 1 1058 118 118 THR HA H 5.448 0.000 1 1059 118 118 THR HB H 3.660 0.000 1 1060 118 118 THR HG2 H 0.721 0.000 . 1061 118 118 THR C C 13.169 0.000 1 1062 118 118 THR CA C 60.596 0.000 1 1063 118 118 THR CB C 68.558 0.000 1 1064 118 118 THR CG2 C 22.891 0.000 1 1065 118 118 THR N N 125.436 0.000 1 1066 119 119 LEU H H 9.219 0.000 1 1067 119 119 LEU HA H 5.103 0.000 1 1068 119 119 LEU HB2 H 1.473 0.000 2 1069 119 119 LEU HB3 H 0.970 0.000 2 1070 119 119 LEU HD1 H 0.762 0.000 . 1071 119 119 LEU HD2 H 0.477 0.000 . 1072 119 119 LEU HG H 1.241 0.000 1 1073 119 119 LEU C C 14.404 0.000 1 1074 119 119 LEU CA C 52.439 0.000 1 1075 119 119 LEU CB C 44.373 0.000 1 1076 119 119 LEU CD1 C 18.661 0.000 2 1077 119 119 LEU CD2 C 25.773 0.000 2 1078 119 119 LEU CG C 27.468 0.000 1 1079 119 119 LEU N N 128.310 0.000 1 1080 120 120 THR H H 8.640 0.000 1 1081 120 120 THR HA H 5.590 0.000 1 1082 120 120 THR HB H 3.653 0.000 1 1083 120 120 THR HG2 H 0.892 0.000 . 1084 120 120 THR C C 12.735 0.000 1 1085 120 120 THR CA C 57.360 0.000 1 1086 120 120 THR CB C 70.136 0.000 1 1087 120 120 THR CG2 C 19.916 0.000 1 1088 120 120 THR N N 117.487 0.000 1 1089 121 121 THR H H 8.374 0.000 1 1090 121 121 THR HA H 4.766 0.000 1 1091 121 121 THR HB H 4.169 0.000 1 1092 121 121 THR HG2 H 0.456 0.000 . 1093 121 121 THR C C 14.145 0.000 1 1094 121 121 THR CA C 59.550 0.000 1 1095 121 121 THR CB C 71.701 0.000 1 1096 121 121 THR CG2 C 22.856 0.000 1 1097 121 121 THR N N 115.980 0.000 1 1098 122 122 CYS H H 8.832 0.000 1 1099 122 122 CYS HA H 4.285 0.000 1 1100 122 122 CYS CA C 61.305 0.000 1 1101 122 122 CYS CB C 28.359 0.000 1 1102 122 122 CYS N N 120.535 0.000 1 1103 123 123 TYR H H 7.453 0.000 1 1104 123 123 TYR HA H 3.824 0.000 1 1105 123 123 TYR HB2 H 2.944 0.000 2 1106 123 123 TYR HB3 H 2.734 0.000 2 1107 123 123 TYR HD1 H 7.042 0.000 3 1108 123 123 TYR HD2 H 7.042 0.000 3 1109 123 123 TYR HE1 H 6.759 0.000 3 1110 123 123 TYR HE2 H 6.759 0.000 3 1111 123 123 TYR CA C 56.208 0.000 1 1112 123 123 TYR N N 121.847 0.000 1 1113 124 124 PRO HA H 1.977 0.000 1 1114 124 124 PRO HB2 H 1.697 0.000 2 1115 124 124 PRO HD2 H 3.826 0.000 2 1116 124 124 PRO HG2 H 1.485 0.000 2 1117 124 124 PRO CA C 61.450 0.000 1 1118 124 124 PRO CB C 34.271 0.000 1 1119 124 124 PRO CD C 55.846 0.000 1 1120 125 125 PHE H H 7.332 0.000 1 1121 125 125 PHE HA H 4.420 0.000 1 1122 125 125 PHE HB2 H 3.271 0.000 2 1123 125 125 PHE HB3 H 2.669 0.000 2 1124 125 125 PHE HD1 H 7.336 0.000 3 1125 125 125 PHE HD2 H 7.336 0.000 3 1126 125 125 PHE HE1 H 6.972 0.000 3 1127 125 125 PHE HE2 H 6.972 0.000 3 1128 125 125 PHE C C 16.083 0.000 1 1129 125 125 PHE CA C 58.918 0.000 1 1130 125 125 PHE CB C 38.624 0.000 1 1131 125 125 PHE CD1 C 132.448 0.000 3 1132 125 125 PHE CE1 C 132.234 0.000 3 1133 125 125 PHE N N 120.612 0.000 1 1134 126 126 ASP H H 8.170 0.000 1 1135 126 126 ASP HA H 4.548 0.000 1 1136 126 126 ASP HB2 H 2.795 0.000 2 1137 126 126 ASP HB3 H 2.460 0.000 2 1138 126 126 ASP C C 15.285 0.000 1 1139 126 126 ASP CA C 51.974 0.000 1 1140 126 126 ASP CB C 39.454 0.000 1 1141 126 126 ASP N N 114.756 0.000 1 1142 127 127 TYR H H 7.203 0.000 1 1143 127 127 TYR HA H 3.974 0.000 1 1144 127 127 TYR HB2 H 2.765 0.000 2 1145 127 127 TYR HB3 H 2.690 0.000 2 1146 127 127 TYR HD1 H 6.743 0.000 3 1147 127 127 TYR HD2 H 6.743 0.000 3 1148 127 127 TYR HE1 H 6.595 0.000 3 1149 127 127 TYR HE2 H 6.595 0.000 3 1150 127 127 TYR C C 15.022 0.000 1 1151 127 127 TYR CA C 58.734 0.000 1 1152 127 127 TYR CB C 39.330 0.000 1 1153 127 127 TYR CD1 C 131.860 0.000 3 1154 127 127 TYR CE1 C 109.619 0.000 3 1155 127 127 TYR N N 121.170 0.000 1 1156 128 128 ILE H H 7.643 0.000 1 1157 128 128 ILE HA H 4.081 0.000 1 1158 128 128 ILE HB H 1.566 0.000 1 1159 128 128 ILE HD1 H 0.677 0.000 . 1160 128 128 ILE HG12 H 1.365 0.000 2 1161 128 128 ILE HG13 H 0.993 0.000 2 1162 128 128 ILE HG2 H 0.689 0.000 . 1163 128 128 ILE C C 14.579 0.000 1 1164 128 128 ILE CA C 60.165 0.000 1 1165 128 128 ILE CB C 37.120 0.000 1 1166 128 128 ILE CD1 C 13.938 0.000 1 1167 128 128 ILE CG1 C 26.425 0.000 1 1168 128 128 ILE CG2 C 17.969 0.000 1 1169 128 128 ILE N N 127.293 0.000 1 1170 129 129 GLY H H 8.150 0.000 1 1171 129 129 GLY HA2 H 4.265 0.000 2 1172 129 129 GLY HA3 H 3.643 0.000 2 1173 129 129 GLY C C 12.992 0.000 1 1174 129 129 GLY CA C 43.458 0.000 1 1175 129 129 GLY N N 114.707 0.000 1 1176 130 130 ASP H H 8.568 0.000 1 1177 130 130 ASP HA H 4.639 0.000 1 1178 130 130 ASP HB2 H 2.543 0.000 2 1179 130 130 ASP C C 14.579 0.000 1 1180 130 130 ASP CA C 53.344 0.000 1 1181 130 130 ASP CB C 39.979 0.000 1 1182 130 130 ASP N N 122.165 0.000 1 1183 131 131 ALA H H 8.272 0.000 1 1184 131 131 ALA HA H 3.673 0.000 1 1185 131 131 ALA HB H 1.142 0.000 . 1186 131 131 ALA C C 16.791 0.000 1 1187 131 131 ALA CA C 50.186 0.000 1 1188 131 131 ALA CB C 17.692 0.000 1 1189 131 131 ALA N N 128.922 0.000 1 1190 133 133 ASP H H 7.355 0.000 1 1191 133 133 ASP HA H 5.512 0.000 1 1192 133 133 ASP HB2 H 2.658 0.000 2 1193 133 133 ASP HB3 H 2.588 0.000 2 1194 133 133 ASP C C 15.988 0.000 1 1195 133 133 ASP CA C 53.067 0.000 1 1196 133 133 ASP CB C 45.102 0.000 1 1197 133 133 ASP N N 117.308 0.000 1 1198 134 134 ARG H H 9.303 0.000 1 1199 134 134 ARG HA H 4.901 0.000 1 1200 134 134 ARG HB2 H 1.915 0.000 2 1201 134 134 ARG HB3 H 1.812 0.000 2 1202 134 134 ARG C C 12.288 0.000 1 1203 134 134 ARG CA C 53.958 0.000 1 1204 134 134 ARG CB C 33.787 0.000 1 1205 134 134 ARG N N 120.839 0.000 1 1206 135 135 TYR H H 8.876 0.000 1 1207 135 135 TYR HA H 4.056 0.000 1 1208 135 135 TYR HB2 H 3.063 0.000 2 1209 135 135 TYR HB3 H 2.169 0.000 2 1210 135 135 TYR HD1 H 6.400 0.000 3 1211 135 135 TYR HD2 H 6.400 0.000 3 1212 135 135 TYR HE1 H 6.453 0.000 3 1213 135 135 TYR HE2 H 6.453 0.000 3 1214 135 135 TYR C C 13.811 0.000 1 1215 135 135 TYR CA C 57.419 0.000 1 1216 135 135 TYR CB C 40.515 0.000 1 1217 135 135 TYR CD1 C 135.557 0.000 3 1218 135 135 TYR CE1 C 106.548 0.000 3 1219 135 135 TYR N N 127.342 0.000 1 1220 136 136 ILE H H 8.577 0.000 1 1221 136 136 ILE HA H 4.133 0.000 1 1222 136 136 ILE HB H 1.617 0.000 1 1223 136 136 ILE HD1 H 0.000 0.000 . 1224 136 136 ILE HG2 H -0.200 0.000 . 1225 136 136 ILE C C 13.610 0.000 1 1226 136 136 ILE CA C 58.968 0.000 1 1227 136 136 ILE CB C 40.998 0.000 1 1228 136 136 ILE CD1 C 11.127 0.000 1 1229 136 136 ILE CG2 C 18.892 0.000 1 1230 136 136 ILE N N 128.458 0.000 1 1231 137 137 ILE H H 8.281 0.000 1 1232 137 137 ILE HA H 4.330 0.000 1 1233 137 137 ILE HB H 1.625 0.000 1 1234 137 137 ILE HD1 H 0.925 0.000 . 1235 137 137 ILE HG12 H 1.277 0.000 2 1236 137 137 ILE HG2 H 0.048 0.000 . 1237 137 137 ILE C C 13.524 0.000 1 1238 137 137 ILE CA C 59.873 0.000 1 1239 137 137 ILE CB C 40.767 0.000 1 1240 137 137 ILE CD1 C 15.136 0.000 1 1241 137 137 ILE CG1 C 27.215 0.000 1 1242 137 137 ILE N N 123.623 0.000 1 1243 138 138 GLU H H 9.159 0.000 1 1244 138 138 GLU HA H 5.219 0.000 1 1245 138 138 GLU HB2 H 2.171 0.000 2 1246 138 138 GLU HG2 H 1.803 0.000 2 1247 138 138 GLU C C 15.383 0.000 1 1248 138 138 GLU CA C 54.895 0.000 1 1249 138 138 GLU CB C 33.904 0.000 1 1250 138 138 GLU CG C 38.315 0.000 1 1251 138 138 GLU N N 126.853 0.000 1 1252 139 139 ALA H H 10.313 0.000 1 1253 139 139 ALA HA H 5.231 0.000 1 1254 139 139 ALA HB H 1.201 0.000 . 1255 139 139 ALA C C 13.789 0.000 1 1256 139 139 ALA CA C 50.197 0.000 1 1257 139 139 ALA CB C 24.262 0.000 1 1258 139 139 ALA N N 132.616 0.000 1 1259 140 140 LYS H H 8.498 0.000 1 1260 140 140 LYS HA H 5.062 0.000 1 1261 140 140 LYS HB2 H 1.868 0.000 2 1262 140 140 LYS HB3 H 1.745 0.000 2 1263 140 140 LYS HD2 H 1.611 0.000 2 1264 140 140 LYS HE2 H 2.880 0.000 2 1265 140 140 LYS HG2 H 1.479 0.000 2 1266 140 140 LYS HG3 H 1.375 0.000 2 1267 140 140 LYS C C 15.807 0.000 1 1268 140 140 LYS CA C 54.250 0.000 1 1269 140 140 LYS CB C 34.937 0.000 1 1270 140 140 LYS CD C 28.930 0.000 1 1271 140 140 LYS CE C 41.488 0.000 1 1272 140 140 LYS CG C 24.286 0.000 1 1273 140 140 LYS N N 120.511 0.000 1 1274 141 141 LEU H H 7.554 0.000 1 1275 141 141 LEU HA H 4.107 0.000 1 1276 141 141 LEU HB2 H 1.848 0.000 2 1277 141 141 LEU HB3 H 1.415 0.000 2 1278 141 141 LEU HD1 H 0.914 0.000 . 1279 141 141 LEU HD2 H 0.645 0.000 . 1280 141 141 LEU HG H 2.231 0.000 1 1281 141 141 LEU C C 17.236 0.000 1 1282 141 141 LEU CA C 56.169 0.000 1 1283 141 141 LEU CB C 42.408 0.000 1 1284 141 141 LEU CD1 C 26.133 0.000 2 1285 141 141 LEU CD2 C 23.646 0.000 2 1286 141 141 LEU CG C 28.354 0.000 1 1287 141 141 LEU N N 126.406 0.000 1 1288 142 142 THR H H 9.562 0.000 1 1289 142 142 THR HA H 4.552 0.000 1 1290 142 142 THR HB H 4.259 0.000 1 1291 142 142 THR HG2 H 1.148 0.000 . 1292 142 142 THR C C 15.187 0.000 1 1293 142 142 THR CA C 60.915 0.000 1 1294 142 142 THR CB C 69.490 0.000 1 1295 142 142 THR CG2 C 22.349 0.000 1 1296 142 142 THR N N 119.300 0.000 1 1297 143 143 GLY H H 7.520 0.000 1 1298 143 143 GLY HA2 H 4.010 0.000 2 1299 143 143 GLY HA3 H 3.966 0.000 2 1300 143 143 GLY C C 10.713 0.000 1 1301 143 143 GLY CA C 45.254 0.000 1 1302 143 143 GLY N N 109.946 0.000 1 1303 144 144 SER H H 7.896 0.000 1 1304 144 144 SER HA H 5.059 0.000 1 1305 144 144 SER HB2 H 3.544 0.000 2 1306 144 144 SER HB3 H 3.172 0.000 2 1307 144 144 SER C C 13.178 0.000 1 1308 144 144 SER CA C 56.393 0.000 1 1309 144 144 SER CB C 65.587 0.000 1 1310 144 144 SER N N 112.778 0.000 1 1311 145 145 TYR H H 8.383 0.000 1 1312 145 145 TYR HA H 4.755 0.000 1 1313 145 145 TYR HB2 H 3.062 0.000 2 1314 145 145 TYR HB3 H 2.815 0.000 2 1315 145 145 TYR HD1 H 6.891 0.000 3 1316 145 145 TYR HD2 H 6.891 0.000 3 1317 145 145 TYR HE1 H 6.645 0.000 3 1318 145 145 TYR HE2 H 6.645 0.000 3 1319 145 145 TYR C C 14.580 0.000 1 1320 145 145 TYR CA C 56.413 0.000 1 1321 145 145 TYR CB C 40.096 0.000 1 1322 145 145 TYR CD1 C 136.380 0.000 3 1323 145 145 TYR CE1 C 107.907 0.000 3 1324 145 145 TYR N N 119.351 0.000 1 1325 146 146 SER H H 8.461 0.000 1 1326 146 146 SER HA H 4.564 0.000 1 1327 146 146 SER HB2 H 3.835 0.000 2 1328 146 146 SER HB3 H 3.792 0.000 2 1329 146 146 SER CA C 58.000 0.000 1 1330 146 146 SER CB C 63.905 0.000 1 1331 146 146 SER N N 117.144 0.000 1 1332 147 147 LYS H H 7.964 0.000 1 1333 147 147 LYS HA H 4.088 0.000 1 1334 147 147 LYS HB2 H 1.746 0.000 2 1335 147 147 LYS HB3 H 1.585 0.000 2 1336 147 147 LYS C C 18.496 0.000 1 1337 147 147 LYS CA C 57.693 0.000 1 1338 147 147 LYS CB C 32.915 0.000 1 1339 147 147 LYS N N 128.709 0.000 1 stop_ save_