data_18152 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the catalytic domain of B. anthracis SrtD ; _BMRB_accession_number 18152 _BMRB_flat_file_name bmr18152.str _Entry_type original _Submission_date 2011-12-19 _Accession_date 2011-12-19 _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 Robson Scott A. . 2 Weiner Ethan M. . 3 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" 645 "13C chemical shifts" 525 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-13 update BMRB 'update entry citation' 2012-09-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _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 BA_SrtD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BA_SrtD $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 16547.906 _Mol_thiol_state 'all free' _Details . ############################## # 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 17109 Sortase 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 $entity 'E. coli' 562 Bacteria . Escherichia coli 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 $entity 'recombinant technology' . Escherichia coli . pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 20 mM 'natural abundance' H2O 93 % 'natural abundance' D20 7 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 20 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' 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_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCDCE)HE_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCD)HD_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 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' 20 . mM pH 6.0 . 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 TSP C 13 'methyl carbon' ppm 0 external direct . . . TSP H 1 'methyl carbon' ppm 0 external direct . . . TSP N 15 nitrogen ppm 0 external direct . . . 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 '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name BA_SrtD _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 122.485 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 1 9 8 8 THR C C 173.961 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 115.244 0.000 1 14 9 9 GLU H H 8.225 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 175.555 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 7.357 0.000 1 26 10 10 HIS HA H 4.384 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 173.742 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 HG2 H 1.356 0.000 2 38 11 11 LYS HD2 H 1.660 0.000 2 39 11 11 LYS HE2 H 2.945 0.000 2 40 11 11 LYS C C 176.210 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 CG C 24.707 0.000 1 44 11 11 LYS CD C 28.945 0.000 1 45 11 11 LYS CE C 41.718 0.000 1 46 11 11 LYS N N 121.509 0.000 1 47 12 12 GLU H H 8.929 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 178.023 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 123.025 0.000 1 58 13 13 GLY H H 9.714 0.000 1 59 13 13 GLY HA2 H 4.323 0.000 2 60 13 13 GLY HA3 H 3.741 0.000 2 61 13 13 GLY C C 174.141 0.000 1 62 13 13 GLY CA C 45.243 0.000 1 63 13 13 GLY N N 113.216 0.000 1 64 14 14 GLU H H 8.289 0.000 1 65 14 14 GLU HA H 4.472 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 176.436 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 HG2 H 1.097 0.000 2 79 15 15 LYS HD2 H 1.625 0.000 2 80 15 15 LYS HD3 H 1.575 0.000 2 81 15 15 LYS HE2 H 2.871 0.000 2 82 15 15 LYS C C 176.970 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 CG C 24.834 0.000 1 86 15 15 LYS CD C 29.577 0.000 1 87 15 15 LYS N N 125.126 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 2 92 16 16 VAL HG2 H 0.544 0.000 2 93 16 16 VAL C C 174.148 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 119.214 0.000 1 99 17 17 ALA H H 8.069 0.000 1 100 17 17 ALA HA H 5.186 0.000 1 101 17 17 ALA HB H 1.494 0.000 1 102 17 17 ALA C C 174.664 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 121.368 0.000 1 106 18 18 MET H H 8.142 0.000 1 107 18 18 MET HA H 5.303 0.000 1 108 18 18 MET HB2 H 1.911 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 HE H 1.905 0.000 1 112 18 18 MET C C 174.413 0.000 1 113 18 18 MET CA C 53.607 0.000 1 114 18 18 MET CB C 35.038 0.000 1 115 18 18 MET CG C 31.194 0.000 1 116 18 18 MET CE C 15.767 0.000 1 117 18 18 MET N N 116.475 0.000 1 118 19 19 LEU H H 9.369 0.000 1 119 19 19 LEU HA H 5.268 0.000 1 120 19 19 LEU HB2 H 2.045 0.000 2 121 19 19 LEU HB3 H 1.282 0.000 2 122 19 19 LEU HG H 1.521 0.000 1 123 19 19 LEU HD1 H 0.743 0.000 2 124 19 19 LEU C C 173.617 0.000 1 125 19 19 LEU CA C 52.851 0.000 1 126 19 19 LEU CB C 44.705 0.000 1 127 19 19 LEU CG C 27.247 0.000 1 128 19 19 LEU CD1 C 17.575 0.000 2 129 19 19 LEU N N 126.244 0.000 1 130 20 20 ASN H H 10.032 0.000 1 131 20 20 ASN HA H 5.340 0.000 1 132 20 20 ASN HB2 H 2.750 0.000 2 133 20 20 ASN HB3 H 2.656 0.000 2 134 20 20 ASN C C 174.316 0.000 1 135 20 20 ASN CA C 51.344 0.000 1 136 20 20 ASN CB C 40.972 0.000 1 137 20 20 ASN N N 126.596 0.000 1 138 21 21 ILE H H 8.614 0.000 1 139 21 21 ILE HA H 4.829 0.000 1 140 21 21 ILE HB H 2.066 0.000 1 141 21 21 ILE HG12 H 1.695 0.000 2 142 21 21 ILE HG2 H 0.988 0.000 1 143 21 21 ILE HD1 H 0.799 0.000 1 144 21 21 ILE C C 174.409 0.000 1 145 21 21 ILE CA C 58.243 0.000 1 146 21 21 ILE CB C 37.477 0.000 1 147 21 21 ILE CG1 C 26.182 0.000 1 148 21 21 ILE CG2 C 19.799 0.000 1 149 21 21 ILE CD1 C 13.654 0.000 1 150 21 21 ILE N N 123.799 0.000 1 151 22 22 PRO HA H 4.178 0.000 1 152 22 22 PRO HB2 H 2.318 0.000 2 153 22 22 PRO HB3 H 1.961 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 HD2 H 4.044 0.000 2 157 22 22 PRO HD3 H 3.681 0.000 2 158 22 22 PRO CA C 65.629 0.000 1 159 22 22 PRO CB C 31.806 0.000 1 160 22 22 PRO CG C 26.793 0.000 1 161 22 22 PRO CD C 50.546 0.000 1 162 23 23 LYS H H 9.365 0.000 1 163 23 23 LYS HA H 3.943 0.000 1 164 23 23 LYS HB2 H 1.971 0.000 2 165 23 23 LYS HB3 H 1.396 0.000 2 166 23 23 LYS HG2 H 1.373 0.000 2 167 23 23 LYS HD2 H 1.664 0.000 2 168 23 23 LYS HE2 H 2.950 0.000 2 169 23 23 LYS C C 177.231 0.000 1 170 23 23 LYS CA C 58.643 0.000 1 171 23 23 LYS CB C 33.171 0.000 1 172 23 23 LYS CG C 24.550 0.000 1 173 23 23 LYS CD C 29.270 0.000 1 174 23 23 LYS CE C 49.998 0.000 1 175 23 23 LYS N N 118.170 0.000 1 176 24 24 LEU H H 6.919 0.000 1 177 24 24 LEU HA H 4.319 0.000 1 178 24 24 LEU HB2 H 1.677 0.000 2 179 24 24 LEU HB3 H 1.439 0.000 2 180 24 24 LEU HG H 1.456 0.000 1 181 24 24 LEU HD1 H 0.789 0.000 2 182 24 24 LEU HD2 H 0.714 0.000 2 183 24 24 LEU C C 175.562 0.000 1 184 24 24 LEU CA C 52.965 0.000 1 185 24 24 LEU CB C 42.473 0.000 1 186 24 24 LEU CG C 27.081 0.000 1 187 24 24 LEU CD1 C 25.197 0.000 2 188 24 24 LEU CD2 C 21.435 0.000 2 189 24 24 LEU N N 111.984 0.000 1 190 25 25 LYS H H 7.912 0.000 1 191 25 25 LYS HA H 3.849 0.000 1 192 25 25 LYS HB2 H 1.959 0.000 2 193 25 25 LYS HB3 H 1.816 0.000 2 194 25 25 LYS HG2 H 1.333 0.000 2 195 25 25 LYS HD2 H 1.675 0.000 2 196 25 25 LYS HE2 H 2.940 0.000 2 197 25 25 LYS C C 175.297 0.000 1 198 25 25 LYS CA C 56.598 0.000 1 199 25 25 LYS CB C 28.918 0.000 1 200 25 25 LYS CG C 24.761 0.000 1 201 25 25 LYS CD C 29.055 0.000 1 202 25 25 LYS CE C 41.719 0.000 1 203 25 25 LYS N N 115.814 0.000 1 204 26 26 LYS H H 6.765 0.000 1 205 26 26 LYS HA H 4.559 0.000 1 206 26 26 LYS HB2 H 1.380 0.000 2 207 26 26 LYS HB3 H 1.301 0.000 2 208 26 26 LYS HG2 H 1.149 0.000 2 209 26 26 LYS HD2 H 1.487 0.000 2 210 26 26 LYS HE2 H 2.866 0.000 2 211 26 26 LYS C C 173.961 0.000 1 212 26 26 LYS CA C 53.788 0.000 1 213 26 26 LYS CB C 37.483 0.000 1 214 26 26 LYS CG C 24.611 0.000 1 215 26 26 LYS CD C 28.695 0.000 1 216 26 26 LYS CE C 41.527 0.000 1 217 26 26 LYS N N 115.145 0.000 1 218 27 27 LYS H H 7.885 0.000 1 219 27 27 LYS HA H 5.452 0.000 1 220 27 27 LYS HB2 H 1.628 0.000 2 221 27 27 LYS HB3 H 1.473 0.000 2 222 27 27 LYS HG2 H 1.198 0.000 2 223 27 27 LYS HE2 H 2.739 0.000 2 224 27 27 LYS C C 175.482 0.000 1 225 27 27 LYS CA C 53.883 0.000 1 226 27 27 LYS CB C 35.855 0.000 1 227 27 27 LYS CG C 24.552 0.000 1 228 27 27 LYS CE C 41.348 0.000 1 229 27 27 LYS N N 119.758 0.000 1 230 28 28 PHE H H 9.397 0.000 1 231 28 28 PHE HA H 4.871 0.000 1 232 28 28 PHE HB2 H 3.176 0.000 2 233 28 28 PHE HB3 H 2.700 0.000 2 234 28 28 PHE HD1 H 7.130 0.000 3 235 28 28 PHE HD2 H 7.130 0.000 3 236 28 28 PHE HE1 H 7.132 0.000 3 237 28 28 PHE HE2 H 7.132 0.000 3 238 28 28 PHE C C 175.477 0.000 1 239 28 28 PHE CA C 56.100 0.000 1 240 28 28 PHE CB C 42.734 0.000 1 241 28 28 PHE CD2 C 132.113 0.000 3 242 28 28 PHE CE2 C 131.884 0.000 3 243 28 28 PHE N N 119.077 0.000 1 244 29 29 SER H H 9.010 0.000 1 245 29 29 SER HA H 4.848 0.000 1 246 29 29 SER HB2 H 3.939 0.000 2 247 29 29 SER HB3 H 3.347 0.000 2 248 29 29 SER C C 172.010 0.000 1 249 29 29 SER CA C 59.961 0.000 1 250 29 29 SER CB C 64.433 0.000 1 251 29 29 SER N N 121.189 0.000 1 252 30 30 ILE H H 8.084 0.000 1 253 30 30 ILE HA H 4.942 0.000 1 254 30 30 ILE HB H 1.545 0.000 1 255 30 30 ILE HG12 H 0.951 0.000 2 256 30 30 ILE HG2 H 0.759 0.000 1 257 30 30 ILE HD1 H 0.681 0.000 1 258 30 30 ILE C C 174.874 0.000 1 259 30 30 ILE CA C 57.775 0.000 1 260 30 30 ILE CB C 38.001 0.000 1 261 30 30 ILE CG1 C 25.832 0.000 1 262 30 30 ILE CG2 C 19.059 0.000 1 263 30 30 ILE CD1 C 14.013 0.000 1 264 30 30 ILE N N 120.881 0.000 1 265 31 31 TYR H H 9.174 0.000 1 266 31 31 TYR HA H 5.299 0.000 1 267 31 31 TYR HB2 H 2.745 0.000 2 268 31 31 TYR HB3 H 2.663 0.000 2 269 31 31 TYR HD1 H 7.136 0.000 3 270 31 31 TYR HE1 H 6.721 0.000 3 271 31 31 TYR C C 174.806 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 127.573 0.000 1 277 32 32 TRP H H 9.007 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 7.339 0.000 1 284 32 32 TRP HZ2 H 7.514 0.000 1 285 32 32 TRP HZ3 H 7.001 0.000 1 286 32 32 TRP HH2 H 7.112 0.000 1 287 32 32 TRP C C 175.194 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 CZ2 C 105.280 0.000 1 293 32 32 TRP CZ3 C 115.854 0.000 1 294 32 32 TRP CH2 C 119.217 0.000 1 295 32 32 TRP N N 121.993 0.000 1 296 33 33 GLY H H 7.758 0.000 1 297 33 33 GLY HA2 H 4.460 0.000 2 298 33 33 GLY HA3 H 3.096 0.000 2 299 33 33 GLY C C 171.936 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 7.883 0.000 1 303 34 34 ALA HA H 4.447 0.000 1 304 34 34 ALA HB H 0.897 0.000 1 305 34 34 ALA C C 176.174 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 7.944 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 175.990 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 8.509 0.000 1 318 36 36 ASP HA H 4.335 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 177.296 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 121.051 0.000 1 325 37 37 ALA H H 8.169 0.000 1 326 37 37 ALA HA H 4.060 0.000 1 327 37 37 ALA HB H 1.333 0.000 1 328 37 37 ALA C C 179.598 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 119.568 0.000 1 332 38 38 THR H H 7.621 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 1 336 38 38 THR CA C 68.437 0.000 1 337 38 38 THR CB C 72.916 0.000 1 338 38 38 THR CG2 C 22.546 0.000 1 339 42 42 GLY HA2 H 3.875 0.000 2 340 42 42 GLY HA3 H 3.658 0.000 2 341 42 42 GLY CA C 46.480 0.000 1 342 42 42 GLY N N 106.310 0.000 1 343 43 43 VAL H H 8.247 0.000 1 344 43 43 VAL HA H 4.481 0.000 1 345 43 43 VAL HB H 1.934 0.000 1 346 43 43 VAL C C 174.308 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 9.063 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 172.465 0.000 1 354 44 44 GLY CA C 43.458 0.000 1 355 44 44 GLY N N 114.325 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 HE H 1.598 0.000 1 362 45 45 MET C C 173.873 0.000 1 363 45 45 MET CA C 54.084 0.000 1 364 45 45 MET CB C 34.548 0.000 1 365 45 45 MET CG C 31.147 0.000 1 366 45 45 MET CE C 15.108 0.000 1 367 45 45 MET N N 125.031 0.000 1 368 46 46 PHE H H 8.790 0.000 1 369 46 46 PHE HA H 3.611 0.000 1 370 46 46 PHE HB2 H 2.721 0.000 2 371 46 46 PHE HB3 H 2.541 0.000 2 372 46 46 PHE HD1 H 6.756 0.000 3 373 46 46 PHE HE1 H 7.138 0.000 3 374 46 46 PHE C C 175.023 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 7.942 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 2 384 47 47 VAL HG2 H -0.676 0.000 2 385 47 47 VAL C C 174.235 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 130.695 0.000 1 391 48 48 SER H H 7.971 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 173.167 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 120.391 0.000 1 399 49 49 ASP H H 8.701 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 174.539 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 117.498 0.000 1 406 50 50 VAL H H 7.770 0.000 1 407 50 50 VAL HA H 4.455 0.000 1 408 50 50 VAL HB H 2.312 0.000 1 409 50 50 VAL HG1 H 0.884 0.000 2 410 50 50 VAL HG2 H 0.684 0.000 2 411 50 50 VAL C C 174.487 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 109.465 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 1 421 51 51 THR C C 174.591 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 22.024 0.000 1 425 51 51 THR N N 110.572 0.000 1 426 52 52 THR H H 8.836 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 1 430 52 52 THR C C 177.060 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 109.706 0.000 1 435 53 53 THR H H 8.857 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 1 439 53 53 THR C C 176.085 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 113.970 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 HG2 H 1.447 0.000 2 448 54 54 PRO HG3 H 1.262 0.000 2 449 54 54 PRO HD2 H 3.245 0.000 2 450 54 54 PRO HD3 H 2.138 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 CG C 29.113 0.000 1 454 54 54 PRO CD C 48.866 0.000 1 455 55 55 SER H H 6.879 0.000 1 456 55 55 SER HA H 4.448 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 176.253 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 7.733 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 175.832 0.000 1 467 56 56 GLY CA C 45.213 0.000 1 468 56 56 GLY N N 109.826 0.000 1 469 57 57 GLY H H 7.481 0.000 1 470 57 57 GLY HA2 H 3.839 0.000 2 471 57 57 GLY HA3 H 3.663 0.000 2 472 57 57 GLY C C 172.905 0.000 1 473 57 57 GLY CA C 46.480 0.000 1 474 57 57 GLY N N 105.805 0.000 1 475 58 58 GLY H H 7.549 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 172.807 0.000 1 479 58 58 GLY CA C 43.642 0.000 1 480 58 58 GLY N N 109.086 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 3.570 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 174.930 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 127.776 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 1 497 60 60 THR C C 171.847 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 8.534 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 2 506 61 61 VAL HG2 H -0.142 0.000 2 507 61 61 VAL C C 173.794 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 9.284 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 HG H 1.514 0.000 1 518 62 62 LEU HD1 H 0.714 0.000 2 519 62 62 LEU HD2 H 0.659 0.000 2 520 62 62 LEU C C 175.554 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 CG C 26.577 0.000 1 524 62 62 LEU CD1 C 26.782 0.000 2 525 62 62 LEU CD2 C 23.675 0.000 2 526 62 62 LEU N N 126.342 0.000 1 527 63 63 SER H H 9.117 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 174.576 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 8.723 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 173.058 0.000 1 539 64 64 GLY CA C 45.547 0.000 1 540 64 64 GLY N N 111.783 0.000 1 541 74 74 GLY HA2 H 4.060 0.000 2 542 74 74 GLY HA3 H 3.899 0.000 2 543 74 74 GLY C C 173.703 0.000 1 544 74 74 GLY CA C 45.507 0.000 1 545 75 75 GLN H H 7.598 0.000 1 546 75 75 GLN HA H 4.229 0.000 1 547 75 75 GLN HB2 H 2.216 0.000 2 548 75 75 GLN HB3 H 1.949 0.000 2 549 75 75 GLN HG2 H 2.388 0.000 2 550 75 75 GLN HG3 H 2.324 0.000 2 551 75 75 GLN C C 177.319 0.000 1 552 75 75 GLN CA C 56.016 0.000 1 553 75 75 GLN CB C 29.310 0.000 1 554 75 75 GLN CG C 33.660 0.000 1 555 75 75 GLN N N 116.093 0.000 1 556 76 76 LEU H H 7.285 0.000 1 557 76 76 LEU HA H 4.373 0.000 1 558 76 76 LEU HB2 H 2.009 0.000 2 559 76 76 LEU HB3 H 1.310 0.000 2 560 76 76 LEU HG H 1.690 0.000 1 561 76 76 LEU HD1 H 0.931 0.000 2 562 76 76 LEU HD2 H 0.799 0.000 2 563 76 76 LEU C C 175.639 0.000 1 564 76 76 LEU CA C 54.578 0.000 1 565 76 76 LEU CB C 41.720 0.000 1 566 76 76 LEU CG C 27.077 0.000 1 567 76 76 LEU CD1 C 26.131 0.000 2 568 76 76 LEU CD2 C 24.590 0.000 2 569 76 76 LEU N N 117.894 0.000 1 570 77 77 LYS H H 9.513 0.000 1 571 77 77 LYS HA H 4.545 0.000 1 572 77 77 LYS HB2 H 1.844 0.000 2 573 77 77 LYS HB3 H 1.613 0.000 2 574 77 77 LYS HG2 H 1.355 0.000 2 575 77 77 LYS HD2 H 1.705 0.000 2 576 77 77 LYS HE2 H 3.001 0.000 2 577 77 77 LYS C C 175.553 0.000 1 578 77 77 LYS CA C 53.336 0.000 1 579 77 77 LYS CB C 36.380 0.000 1 580 77 77 LYS CG C 24.915 0.000 1 581 77 77 LYS CD C 28.317 0.000 1 582 77 77 LYS CE C 41.616 0.000 1 583 77 77 LYS N N 122.287 0.000 1 584 78 78 GLU H H 8.900 0.000 1 585 78 78 GLU HA H 3.523 0.000 1 586 78 78 GLU HB2 H 1.926 0.000 2 587 78 78 GLU HG2 H 2.241 0.000 2 588 78 78 GLU HG3 H 2.126 0.000 2 589 78 78 GLU C C 177.053 0.000 1 590 78 78 GLU CA C 59.205 0.000 1 591 78 78 GLU CB C 28.284 0.000 1 592 78 78 GLU CG C 36.480 0.000 1 593 78 78 GLU N N 118.949 0.000 1 594 79 79 LYS H H 8.909 0.000 1 595 79 79 LYS HA H 3.751 0.000 1 596 79 79 LYS HB2 H 2.405 0.000 2 597 79 79 LYS HB3 H 1.988 0.000 2 598 79 79 LYS HG2 H 1.407 0.000 2 599 79 79 LYS HD2 H 1.671 0.000 2 600 79 79 LYS HD3 H 1.619 0.000 2 601 79 79 LYS HE2 H 2.968 0.000 2 602 79 79 LYS C C 176.434 0.000 1 603 79 79 LYS CA C 59.231 0.000 1 604 79 79 LYS CB C 29.657 0.000 1 605 79 79 LYS CG C 25.505 0.000 1 606 79 79 LYS CD C 28.594 0.000 1 607 79 79 LYS CE C 41.704 0.000 1 608 79 79 LYS N N 114.843 0.000 1 609 80 80 ASP H H 8.052 0.000 1 610 80 80 ASP HA H 4.946 0.000 1 611 80 80 ASP HB2 H 3.187 0.000 2 612 80 80 ASP HB3 H 2.639 0.000 2 613 80 80 ASP C C 175.886 0.000 1 614 80 80 ASP CA C 55.661 0.000 1 615 80 80 ASP CB C 41.782 0.000 1 616 80 80 ASP N N 119.664 0.000 1 617 81 81 THR H H 8.083 0.000 1 618 81 81 THR HA H 5.321 0.000 1 619 81 81 THR HB H 4.028 0.000 1 620 81 81 THR HG2 H 1.208 0.000 1 621 81 81 THR C C 174.221 0.000 1 622 81 81 THR CA C 61.103 0.000 1 623 81 81 THR CB C 71.264 0.000 1 624 81 81 THR CG2 C 22.351 0.000 1 625 81 81 THR N N 111.597 0.000 1 626 82 82 LEU H H 8.684 0.000 1 627 82 82 LEU HA H 4.836 0.000 1 628 82 82 LEU HB2 H 1.554 0.000 2 629 82 82 LEU HB3 H 1.205 0.000 2 630 82 82 LEU HG H 0.595 0.000 1 631 82 82 LEU HD1 H 0.916 0.000 2 632 82 82 LEU C C 174.850 0.000 1 633 82 82 LEU CA C 53.721 0.000 1 634 82 82 LEU CB C 45.655 0.000 1 635 82 82 LEU CG C 25.931 0.000 1 636 82 82 LEU CD1 C 24.718 0.000 2 637 82 82 LEU N N 120.358 0.000 1 638 83 83 VAL H H 8.670 0.000 1 639 83 83 VAL HA H 5.269 0.000 1 640 83 83 VAL HB H 2.054 0.000 1 641 83 83 VAL HG1 H 0.933 0.000 2 642 83 83 VAL C C 174.766 0.000 1 643 83 83 VAL CA C 61.157 0.000 1 644 83 83 VAL CB C 34.923 0.000 1 645 83 83 VAL CG1 C 20.998 0.000 2 646 83 83 VAL N N 121.834 0.000 1 647 84 84 LEU H H 10.025 0.000 1 648 84 84 LEU HA H 5.647 0.000 1 649 84 84 LEU HB2 H 1.888 0.000 2 650 84 84 LEU HB3 H 1.704 0.000 2 651 84 84 LEU HG H 1.663 0.000 1 652 84 84 LEU HD1 H 0.794 0.000 2 653 84 84 LEU HD2 H 0.063 0.000 2 654 84 84 LEU C C 175.644 0.000 1 655 84 84 LEU CA C 53.160 0.000 1 656 84 84 LEU CB C 46.815 0.000 1 657 84 84 LEU CG C 27.972 0.000 1 658 84 84 LEU CD1 C 26.408 0.000 2 659 84 84 LEU CD2 C 25.507 0.000 2 660 84 84 LEU N N 129.811 0.000 1 661 85 85 GLU H H 9.117 0.000 1 662 85 85 GLU HA H 5.293 0.000 1 663 85 85 GLU HB2 H 2.023 0.000 2 664 85 85 GLU HB3 H 1.977 0.000 2 665 85 85 GLU HG2 H 2.155 0.000 2 666 85 85 GLU C C 175.910 0.000 1 667 85 85 GLU CA C 54.716 0.000 1 668 85 85 GLU CB C 30.904 0.000 1 669 85 85 GLU CG C 35.789 0.000 1 670 85 85 GLU N N 125.273 0.000 1 671 86 86 TYR H H 9.056 0.000 1 672 86 86 TYR HA H 4.825 0.000 1 673 86 86 TYR HB2 H 2.958 0.000 2 674 86 86 TYR HB3 H 2.828 0.000 2 675 86 86 TYR HD2 H 7.249 0.000 3 676 86 86 TYR HE2 H 6.878 0.000 3 677 86 86 TYR C C 174.077 0.000 1 678 86 86 TYR CA C 57.516 0.000 1 679 86 86 TYR CB C 41.720 0.000 1 680 86 86 TYR CD2 C 136.106 0.000 3 681 86 86 TYR CE2 C 108.838 0.000 3 682 86 86 TYR N N 125.299 0.000 1 683 87 87 ASP H H 9.071 0.000 1 684 87 87 ASP HA H 3.921 0.000 1 685 87 87 ASP HB2 H 2.662 0.000 2 686 87 87 ASP HB3 H 1.438 0.000 2 687 87 87 ASP C C 171.773 0.000 1 688 87 87 ASP CA C 54.613 0.000 1 689 87 87 ASP CB C 39.659 0.000 1 690 87 87 ASP N N 131.006 0.000 1 691 88 88 ASN H H 8.613 0.000 1 692 88 88 ASN HA H 4.159 0.000 1 693 88 88 ASN HB2 H 2.953 0.000 2 694 88 88 ASN HB3 H 2.915 0.000 2 695 88 88 ASN C C 173.995 0.000 1 696 88 88 ASN CA C 54.528 0.000 1 697 88 88 ASN CB C 37.383 0.000 1 698 88 88 ASN N N 109.843 0.000 1 699 89 89 LYS H H 7.903 0.000 1 700 89 89 LYS HA H 4.714 0.000 1 701 89 89 LYS HB2 H 1.783 0.000 2 702 89 89 LYS HB3 H 1.243 0.000 2 703 89 89 LYS HG2 H 1.372 0.000 2 704 89 89 LYS HG3 H 1.124 0.000 2 705 89 89 LYS HD2 H 1.549 0.000 2 706 89 89 LYS HD3 H 1.458 0.000 2 707 89 89 LYS HE2 H 2.827 0.000 2 708 89 89 LYS C C 174.644 0.000 1 709 89 89 LYS CA C 55.133 0.000 1 710 89 89 LYS CB C 36.460 0.000 1 711 89 89 LYS CG C 25.254 0.000 1 712 89 89 LYS CD C 28.711 0.000 1 713 89 89 LYS CE C 41.513 0.000 1 714 89 89 LYS N N 119.021 0.000 1 715 90 90 THR H H 8.451 0.000 1 716 90 90 THR HA H 4.819 0.000 1 717 90 90 THR HB H 3.277 0.000 1 718 90 90 THR HG2 H 0.954 0.000 1 719 90 90 THR C C 172.823 0.000 1 720 90 90 THR CA C 61.745 0.000 1 721 90 90 THR CB C 69.709 0.000 1 722 90 90 THR CG2 C 22.062 0.000 1 723 90 90 THR N N 117.141 0.000 1 724 91 91 TYR H H 9.552 0.000 1 725 91 91 TYR HA H 4.620 0.000 1 726 91 91 TYR HB2 H 3.098 0.000 2 727 91 91 TYR HB3 H 2.734 0.000 2 728 91 91 TYR HD1 H 7.140 0.000 3 729 91 91 TYR HE1 H 6.869 0.000 3 730 91 91 TYR C C 174.313 0.000 1 731 91 91 TYR CA C 56.764 0.000 1 732 91 91 TYR CB C 41.054 0.000 1 733 91 91 TYR CD1 C 129.785 0.000 3 734 91 91 TYR CE1 C 124.353 0.000 3 735 91 91 TYR N N 127.333 0.000 1 736 92 92 THR H H 8.705 0.000 1 737 92 92 THR HA H 4.941 0.000 1 738 92 92 THR HB H 3.932 0.000 1 739 92 92 THR HG2 H 1.116 0.000 1 740 92 92 THR C C 172.464 0.000 1 741 92 92 THR CA C 61.320 0.000 1 742 92 92 THR CB C 69.546 0.000 1 743 92 92 THR CG2 C 21.159 0.000 1 744 92 92 THR N N 117.709 0.000 1 745 93 93 TYR H H 9.381 0.000 1 746 93 93 TYR HA H 5.431 0.000 1 747 93 93 TYR HB2 H 2.617 0.000 2 748 93 93 TYR HB3 H 2.569 0.000 2 749 93 93 TYR HD2 H 6.724 0.000 3 750 93 93 TYR HE2 H 6.503 0.000 3 751 93 93 TYR C C 174.846 0.000 1 752 93 93 TYR CA C 55.804 0.000 1 753 93 93 TYR CB C 42.627 0.000 1 754 93 93 TYR CD2 C 134.739 0.000 3 755 93 93 TYR CE2 C 135.823 0.000 3 756 93 93 TYR N N 122.946 0.000 1 757 94 94 GLU H H 9.100 0.000 1 758 94 94 GLU HA H 4.901 0.000 1 759 94 94 GLU HB2 H 1.922 0.000 2 760 94 94 GLU HB3 H 1.838 0.000 2 761 94 94 GLU HG2 H 2.077 0.000 2 762 94 94 GLU HG3 H 1.924 0.000 2 763 94 94 GLU C C 177.060 0.000 1 764 94 94 GLU CA C 54.073 0.000 1 765 94 94 GLU CB C 33.787 0.000 1 766 94 94 GLU CG C 37.124 0.000 1 767 94 94 GLU N N 121.240 0.000 1 768 95 95 ILE H H 9.293 0.000 1 769 95 95 ILE HA H 3.737 0.000 1 770 95 95 ILE HB H 1.978 0.000 1 771 95 95 ILE HG12 H 1.209 0.000 2 772 95 95 ILE HG2 H 0.795 0.000 1 773 95 95 ILE HD1 H 0.767 0.000 1 774 95 95 ILE C C 176.261 0.000 1 775 95 95 ILE CA C 64.664 0.000 1 776 95 95 ILE CB C 37.472 0.000 1 777 95 95 ILE CG1 C 24.334 0.000 1 778 95 95 ILE CG2 C 17.549 0.000 1 779 95 95 ILE CD1 C 14.249 0.000 1 780 95 95 ILE N N 128.525 0.000 1 781 96 96 GLN H H 10.106 0.000 1 782 96 96 GLN HA H 4.831 0.000 1 783 96 96 GLN HB2 H 2.153 0.000 2 784 96 96 GLN HB3 H 2.042 0.000 2 785 96 96 GLN HG2 H 2.342 0.000 2 786 96 96 GLN C C 174.674 0.000 1 787 96 96 GLN CA C 54.632 0.000 1 788 96 96 GLN CB C 31.165 0.000 1 789 96 96 GLN CG C 32.347 0.000 1 790 96 96 GLN N N 127.221 0.000 1 791 97 97 LYS H H 7.958 0.000 1 792 97 97 LYS HA H 4.658 0.000 1 793 97 97 LYS HB2 H 1.739 0.000 2 794 97 97 LYS HG2 H 1.334 0.000 2 795 97 97 LYS HE2 H 2.877 0.000 2 796 97 97 LYS C C 173.200 0.000 1 797 97 97 LYS CA C 56.528 0.000 1 798 97 97 LYS CB C 36.462 0.000 1 799 97 97 LYS CG C 25.019 0.000 1 800 97 97 LYS N N 120.717 0.000 1 801 98 98 ILE H H 8.458 0.000 1 802 98 98 ILE HA H 5.221 0.000 1 803 98 98 ILE HB H 1.459 0.000 1 804 98 98 ILE HG12 H 1.347 0.000 2 805 98 98 ILE HG2 H 0.506 0.000 1 806 98 98 ILE HD1 H 0.936 0.000 1 807 98 98 ILE C C 175.821 0.000 1 808 98 98 ILE CA C 60.078 0.000 1 809 98 98 ILE CB C 42.082 0.000 1 810 98 98 ILE CG1 C 27.991 0.000 1 811 98 98 ILE CG2 C 16.427 0.000 1 812 98 98 ILE CD1 C 21.413 0.000 1 813 98 98 ILE N N 125.089 0.000 1 814 99 99 TRP H H 9.291 0.000 1 815 99 99 TRP HA H 4.661 0.000 1 816 99 99 TRP HB2 H 3.146 0.000 2 817 99 99 TRP HB3 H 3.088 0.000 2 818 99 99 TRP HD1 H 6.674 0.000 1 819 99 99 TRP HE1 H 10.164 0.000 1 820 99 99 TRP HE3 H 6.999 0.000 1 821 99 99 TRP C C 170.353 0.000 1 822 99 99 TRP CA C 56.388 0.000 1 823 99 99 TRP CB C 31.158 0.000 1 824 99 99 TRP CD1 C 125.125 0.000 1 825 99 99 TRP N N 129.003 0.000 1 826 100 100 ILE H H 7.778 0.000 1 827 100 100 ILE HA H 4.616 0.000 1 828 100 100 ILE HB H 1.238 0.000 1 829 100 100 ILE HG12 H 1.042 0.000 2 830 100 100 ILE HG13 H 0.117 0.000 2 831 100 100 ILE HG2 H 0.542 0.000 1 832 100 100 ILE HD1 H 0.350 0.000 1 833 100 100 ILE C C 176.258 0.000 1 834 100 100 ILE CA C 58.973 0.000 1 835 100 100 ILE CB C 40.734 0.000 1 836 100 100 ILE CG1 C 28.706 0.000 1 837 100 100 ILE CG2 C 17.990 0.000 1 838 100 100 ILE CD1 C 13.717 0.000 1 839 100 100 ILE N N 117.739 0.000 1 840 101 101 THR H H 8.587 0.000 1 841 101 101 THR HA H 4.755 0.000 1 842 101 101 THR HB H 3.893 0.000 1 843 101 101 THR HG2 H 0.893 0.000 1 844 101 101 THR C C 172.069 0.000 1 845 101 101 THR CA C 57.557 0.000 1 846 101 101 THR CB C 70.656 0.000 1 847 101 101 THR CG2 C 17.868 0.000 1 848 101 101 THR N N 120.676 0.000 1 849 102 102 HIS H H 8.194 0.000 1 850 102 102 HIS HA H 5.401 0.000 1 851 102 102 HIS HB2 H 3.277 0.000 2 852 102 102 HIS HB3 H 3.236 0.000 2 853 102 102 HIS C C 176.781 0.000 1 854 102 102 HIS CA C 54.482 0.000 1 855 102 102 HIS CB C 31.240 0.000 1 856 102 102 HIS N N 119.885 0.000 1 857 103 103 ALA H H 8.405 0.000 1 858 103 103 ALA HA H 3.710 0.000 1 859 103 103 ALA HB H 1.263 0.000 1 860 103 103 ALA C C 177.587 0.000 1 861 103 103 ALA CA C 54.899 0.000 1 862 103 103 ALA CB C 17.981 0.000 1 863 103 103 ALA N N 121.632 0.000 1 864 104 104 ASP H H 8.314 0.000 1 865 104 104 ASP HA H 4.603 0.000 1 866 104 104 ASP HB2 H 2.732 0.000 2 867 104 104 ASP HB3 H 2.658 0.000 2 868 104 104 ASP C C 175.283 0.000 1 869 104 104 ASP CA C 53.070 0.000 1 870 104 104 ASP CB C 40.034 0.000 1 871 104 104 ASP N N 114.513 0.000 1 872 105 105 ASP H H 7.043 0.000 1 873 105 105 ASP HA H 4.170 0.000 1 874 105 105 ASP HB2 H 2.677 0.000 2 875 105 105 ASP HB3 H 1.908 0.000 2 876 105 105 ASP C C 177.674 0.000 1 877 105 105 ASP CA C 54.268 0.000 1 878 105 105 ASP CB C 39.846 0.000 1 879 105 105 ASP N N 119.184 0.000 1 880 106 106 ARG H H 8.921 0.000 1 881 106 106 ARG HA H 4.368 0.000 1 882 106 106 ARG HB2 H 2.056 0.000 2 883 106 106 ARG HB3 H 1.678 0.000 2 884 106 106 ARG HG2 H 1.732 0.000 2 885 106 106 ARG HG3 H 1.666 0.000 2 886 106 106 ARG HD2 H 3.119 0.000 2 887 106 106 ARG C C 177.709 0.000 1 888 106 106 ARG CA C 55.888 0.000 1 889 106 106 ARG CB C 29.264 0.000 1 890 106 106 ARG CG C 26.669 0.000 1 891 106 106 ARG CD C 42.555 0.000 1 892 106 106 ARG N N 127.998 0.000 1 893 107 107 THR H H 8.857 0.000 1 894 107 107 THR HA H 4.139 0.000 1 895 107 107 THR HB H 4.353 0.000 1 896 107 107 THR HG2 H 1.121 0.000 1 897 107 107 THR C C 173.548 0.000 1 898 107 107 THR CA C 62.350 0.000 1 899 107 107 THR CB C 68.935 0.000 1 900 107 107 THR CG2 C 20.849 0.000 1 901 107 107 THR N N 111.880 0.000 1 902 108 108 VAL H H 6.811 0.000 1 903 108 108 VAL HA H 3.942 0.000 1 904 108 108 VAL HB H 1.792 0.000 1 905 108 108 VAL HG1 H 0.749 0.000 2 906 108 108 VAL HG2 H 0.690 0.000 2 907 108 108 VAL C C 176.853 0.000 1 908 108 108 VAL CA C 63.878 0.000 1 909 108 108 VAL CB C 32.470 0.000 1 910 108 108 VAL CG1 C 21.166 0.000 2 911 108 108 VAL CG2 C 20.497 0.000 2 912 108 108 VAL N N 118.971 0.000 1 913 109 109 ILE H H 8.053 0.000 1 914 109 109 ILE HA H 3.438 0.000 1 915 109 109 ILE HB H 1.633 0.000 1 916 109 109 ILE HG12 H 1.133 0.000 2 917 109 109 ILE HG13 H 0.368 0.000 2 918 109 109 ILE HG2 H 0.142 0.000 1 919 109 109 ILE HD1 H -0.075 0.000 1 920 109 109 ILE C C 173.191 0.000 1 921 109 109 ILE CA C 60.963 0.000 1 922 109 109 ILE CB C 33.933 0.000 1 923 109 109 ILE CG1 C 26.279 0.000 1 924 109 109 ILE CG2 C 17.237 0.000 1 925 109 109 ILE CD1 C 11.495 0.000 1 926 109 109 ILE N N 120.334 0.000 1 927 110 110 ILE H H 6.877 0.000 1 928 110 110 ILE HA H 4.542 0.000 1 929 110 110 ILE HB H 1.881 0.000 1 930 110 110 ILE HG12 H 1.142 0.000 2 931 110 110 ILE HG13 H 0.948 0.000 2 932 110 110 ILE HG2 H 0.783 0.000 1 933 110 110 ILE HD1 H 0.717 0.000 1 934 110 110 ILE C C 174.405 0.000 1 935 110 110 ILE CA C 57.932 0.000 1 936 110 110 ILE CB C 42.146 0.000 1 937 110 110 ILE CG1 C 24.516 0.000 1 938 110 110 ILE CG2 C 13.689 0.000 1 939 110 110 ILE CD1 C 17.361 0.000 1 940 110 110 ILE N N 118.981 0.000 1 941 111 111 LYS H H 8.492 0.000 1 942 111 111 LYS HA H 4.609 0.000 1 943 111 111 LYS HB2 H 1.705 0.000 2 944 111 111 LYS HG2 H 1.456 0.000 2 945 111 111 LYS HG3 H 1.346 0.000 2 946 111 111 LYS HD2 H 1.669 0.000 2 947 111 111 LYS HD3 H 1.624 0.000 2 948 111 111 LYS HE2 H 2.944 0.000 2 949 111 111 LYS C C 176.528 0.000 1 950 111 111 LYS CA C 56.695 0.000 1 951 111 111 LYS CB C 33.092 0.000 1 952 111 111 LYS CG C 24.810 0.000 1 953 111 111 LYS CD C 29.229 0.000 1 954 111 111 LYS CE C 41.712 0.000 1 955 111 111 LYS N N 123.307 0.000 1 956 112 112 LYS H H 8.351 0.000 1 957 112 112 LYS HA H 4.706 0.000 1 958 112 112 LYS HB2 H 1.850 0.000 2 959 112 112 LYS HB3 H 1.626 0.000 2 960 112 112 LYS HG2 H 1.099 0.000 2 961 112 112 LYS HD2 H 0.576 0.000 2 962 112 112 LYS HE2 H 2.189 0.000 2 963 112 112 LYS HE3 H 2.086 0.000 2 964 112 112 LYS C C 175.996 0.000 1 965 112 112 LYS CA C 53.271 0.000 1 966 112 112 LYS CB C 36.089 0.000 1 967 112 112 LYS CG C 24.836 0.000 1 968 112 112 LYS CD C 24.771 0.000 1 969 112 112 LYS CE C 42.351 0.000 1 970 112 112 LYS N N 121.425 0.000 1 971 113 113 GLU H H 8.815 0.000 1 972 113 113 GLU HA H 4.372 0.000 1 973 113 113 GLU HB2 H 2.295 0.000 2 974 113 113 GLU HB3 H 1.726 0.000 2 975 113 113 GLU HG2 H 2.203 0.000 2 976 113 113 GLU HG3 H 2.125 0.000 2 977 113 113 GLU C C 174.477 0.000 1 978 113 113 GLU CA C 55.175 0.000 1 979 113 113 GLU CB C 29.097 0.000 1 980 113 113 GLU CG C 36.014 0.000 1 981 113 113 GLU N N 119.533 0.000 1 982 114 114 GLU H H 7.426 0.000 1 983 114 114 GLU HA H 4.701 0.000 1 984 114 114 GLU HB2 H 1.954 0.000 2 985 114 114 GLU HG2 H 2.011 0.000 2 986 114 114 GLU HG3 H 1.895 0.000 2 987 114 114 GLU C C 172.378 0.000 1 988 114 114 GLU CA C 52.633 0.000 1 989 114 114 GLU CB C 30.487 0.000 1 990 114 114 GLU CG C 34.955 0.000 1 991 114 114 GLU N N 117.843 0.000 1 992 115 115 PRO HA H 4.725 0.000 1 993 115 115 PRO HB2 H 2.215 0.000 2 994 115 115 PRO HB3 H 2.070 0.000 2 995 115 115 PRO HG2 H 2.239 0.000 2 996 115 115 PRO HG3 H 1.931 0.000 2 997 115 115 PRO HD2 H 3.664 0.000 2 998 115 115 PRO HD3 H 3.596 0.000 2 999 115 115 PRO CA C 62.352 0.000 1 1000 115 115 PRO CB C 30.706 0.000 1 1001 115 115 PRO CG C 28.362 0.000 1 1002 115 115 PRO CD C 49.760 0.000 1 1003 116 116 ILE H H 7.830 0.000 1 1004 116 116 ILE HA H 4.785 0.000 1 1005 116 116 ILE HB H 1.489 0.000 1 1006 116 116 ILE HG12 H 1.360 0.000 2 1007 116 116 ILE HG13 H 0.992 0.000 2 1008 116 116 ILE HG2 H 0.750 0.000 1 1009 116 116 ILE HD1 H 0.645 0.000 1 1010 116 116 ILE C C 172.992 0.000 1 1011 116 116 ILE CA C 56.976 0.000 1 1012 116 116 ILE CB C 41.420 0.000 1 1013 116 116 ILE CG1 C 26.424 0.000 1 1014 116 116 ILE CG2 C 17.672 0.000 1 1015 116 116 ILE CD1 C 9.887 0.000 1 1016 116 116 ILE N N 130.464 0.000 1 1017 117 117 LEU H H 8.838 0.000 1 1018 117 117 LEU HA H 5.307 0.000 1 1019 117 117 LEU HB2 H 0.840 0.000 2 1020 117 117 LEU HB3 H 0.098 0.000 2 1021 117 117 LEU HG H 0.361 0.000 1 1022 117 117 LEU HD1 H 0.069 0.000 2 1023 117 117 LEU C C 174.488 0.000 1 1024 117 117 LEU CA C 52.062 0.000 1 1025 117 117 LEU CB C 45.447 0.000 1 1026 117 117 LEU CG C 23.848 0.000 1 1027 117 117 LEU CD1 C 25.787 0.000 2 1028 117 117 LEU N N 128.504 0.000 1 1029 118 118 THR H H 8.938 0.000 1 1030 118 118 THR HA H 5.417 0.000 1 1031 118 118 THR HB H 3.660 0.000 1 1032 118 118 THR HG2 H 0.721 0.000 1 1033 118 118 THR C C 173.169 0.000 1 1034 118 118 THR CA C 60.596 0.000 1 1035 118 118 THR CB C 68.558 0.000 1 1036 118 118 THR CG2 C 22.891 0.000 1 1037 118 118 THR N N 125.436 0.000 1 1038 119 119 LEU H H 9.280 0.000 1 1039 119 119 LEU HA H 5.103 0.000 1 1040 119 119 LEU HB2 H 1.473 0.000 2 1041 119 119 LEU HB3 H 0.970 0.000 2 1042 119 119 LEU HG H 1.241 0.000 1 1043 119 119 LEU HD1 H 0.762 0.000 2 1044 119 119 LEU HD2 H 0.477 0.000 2 1045 119 119 LEU C C 174.404 0.000 1 1046 119 119 LEU CA C 52.439 0.000 1 1047 119 119 LEU CB C 44.373 0.000 1 1048 119 119 LEU CG C 27.468 0.000 1 1049 119 119 LEU CD1 C 18.661 0.000 2 1050 119 119 LEU CD2 C 25.773 0.000 2 1051 119 119 LEU N N 128.310 0.000 1 1052 120 120 THR H H 8.640 0.000 1 1053 120 120 THR HA H 5.590 0.000 1 1054 120 120 THR HB H 3.653 0.000 1 1055 120 120 THR HG2 H 0.892 0.000 1 1056 120 120 THR C C 172.735 0.000 1 1057 120 120 THR CA C 57.360 0.000 1 1058 120 120 THR CB C 70.136 0.000 1 1059 120 120 THR CG2 C 19.916 0.000 1 1060 120 120 THR N N 117.635 0.000 1 1061 121 121 THR H H 8.374 0.000 1 1062 121 121 THR HA H 4.766 0.000 1 1063 121 121 THR HB H 4.169 0.000 1 1064 121 121 THR HG2 H 0.456 0.000 1 1065 121 121 THR C C 174.145 0.000 1 1066 121 121 THR CA C 59.550 0.000 1 1067 121 121 THR CB C 71.701 0.000 1 1068 121 121 THR CG2 C 23.315 0.000 1 1069 121 121 THR N N 116.149 0.000 1 1070 123 123 TYR H H 7.461 0.000 1 1071 123 123 TYR HD1 H 7.042 0.000 3 1072 123 123 TYR HD2 H 7.042 0.000 3 1073 123 123 TYR HE1 H 6.759 0.000 3 1074 123 123 TYR HE2 H 6.759 0.000 3 1075 123 123 TYR N N 121.847 0.000 1 1076 125 125 PHE H H 7.334 0.000 1 1077 125 125 PHE HA H 4.420 0.000 1 1078 125 125 PHE HB2 H 3.271 0.000 2 1079 125 125 PHE HB3 H 2.669 0.000 2 1080 125 125 PHE HD1 H 7.323 0.000 3 1081 125 125 PHE HE1 H 6.972 0.000 3 1082 125 125 PHE C C 176.083 0.000 1 1083 125 125 PHE CA C 58.918 0.000 1 1084 125 125 PHE CB C 38.624 0.000 1 1085 125 125 PHE CD1 C 132.448 0.000 3 1086 125 125 PHE CE1 C 132.234 0.000 3 1087 125 125 PHE N N 120.754 0.000 1 1088 126 126 ASP H H 8.179 0.000 1 1089 126 126 ASP HA H 4.548 0.000 1 1090 126 126 ASP HB2 H 2.795 0.000 2 1091 126 126 ASP HB3 H 2.460 0.000 2 1092 126 126 ASP C C 175.285 0.000 1 1093 126 126 ASP CA C 51.974 0.000 1 1094 126 126 ASP CB C 39.454 0.000 1 1095 126 126 ASP N N 114.938 0.000 1 1096 127 127 TYR H H 7.196 0.000 1 1097 127 127 TYR HA H 3.947 0.000 1 1098 127 127 TYR HB2 H 2.765 0.000 2 1099 127 127 TYR HB3 H 2.690 0.000 2 1100 127 127 TYR HD1 H 6.743 0.000 3 1101 127 127 TYR HD2 H 6.743 0.000 3 1102 127 127 TYR HE1 H 6.595 0.000 3 1103 127 127 TYR HE2 H 6.595 0.000 3 1104 127 127 TYR C C 175.022 0.000 1 1105 127 127 TYR CA C 58.734 0.000 1 1106 127 127 TYR CB C 39.330 0.000 1 1107 127 127 TYR CD2 C 131.860 0.000 3 1108 127 127 TYR CE2 C 109.619 0.000 3 1109 127 127 TYR N N 121.170 0.000 1 1110 128 128 ILE H H 7.634 0.000 1 1111 128 128 ILE HA H 4.081 0.000 1 1112 128 128 ILE HB H 1.566 0.000 1 1113 128 128 ILE HG12 H 1.365 0.000 2 1114 128 128 ILE HG13 H 0.993 0.000 2 1115 128 128 ILE HG2 H 0.689 0.000 1 1116 128 128 ILE HD1 H 0.677 0.000 1 1117 128 128 ILE C C 174.579 0.000 1 1118 128 128 ILE CA C 60.165 0.000 1 1119 128 128 ILE CB C 37.120 0.000 1 1120 128 128 ILE CG1 C 26.425 0.000 1 1121 128 128 ILE CG2 C 17.969 0.000 1 1122 128 128 ILE CD1 C 13.938 0.000 1 1123 128 128 ILE N N 127.293 0.000 1 1124 129 129 GLY H H 8.150 0.000 1 1125 129 129 GLY HA2 H 4.265 0.000 2 1126 129 129 GLY HA3 H 3.616 0.000 2 1127 129 129 GLY C C 172.992 0.000 1 1128 129 129 GLY CA C 43.458 0.000 1 1129 129 129 GLY N N 114.862 0.000 1 1130 130 130 ASP H H 8.541 0.000 1 1131 130 130 ASP HA H 4.639 0.000 1 1132 130 130 ASP HB2 H 2.543 0.000 2 1133 130 130 ASP C C 174.579 0.000 1 1134 130 130 ASP CA C 53.344 0.000 1 1135 130 130 ASP CB C 39.979 0.000 1 1136 130 130 ASP N N 122.165 0.000 1 1137 131 131 ALA H H 8.280 0.000 1 1138 131 131 ALA HA H 3.673 0.000 1 1139 131 131 ALA HB H 1.142 0.000 1 1140 131 131 ALA C C 176.791 0.000 1 1141 131 131 ALA CA C 50.186 0.000 1 1142 131 131 ALA CB C 17.692 0.000 1 1143 131 131 ALA N N 129.087 0.000 1 1144 133 133 ASP H H 7.355 0.000 1 1145 133 133 ASP HA H 5.512 0.000 1 1146 133 133 ASP HB2 H 2.658 0.000 2 1147 133 133 ASP HB3 H 2.588 0.000 2 1148 133 133 ASP C C 175.988 0.000 1 1149 133 133 ASP CA C 53.067 0.000 1 1150 133 133 ASP CB C 45.102 0.000 1 1151 133 133 ASP N N 117.477 0.000 1 1152 134 134 ARG H H 9.308 0.000 1 1153 134 134 ARG HA H 4.871 0.000 1 1154 134 134 ARG HB2 H 1.915 0.000 2 1155 134 134 ARG HB3 H 1.812 0.000 2 1156 134 134 ARG C C 172.288 0.000 1 1157 134 134 ARG CA C 53.958 0.000 1 1158 134 134 ARG CB C 33.787 0.000 1 1159 134 134 ARG N N 120.986 0.000 1 1160 135 135 TYR H H 8.867 0.000 1 1161 135 135 TYR HA H 4.037 0.000 1 1162 135 135 TYR HB2 H 3.063 0.000 2 1163 135 135 TYR HB3 H 2.169 0.000 2 1164 135 135 TYR HD1 H 6.388 0.000 3 1165 135 135 TYR HD2 H 6.388 0.000 3 1166 135 135 TYR HE1 H 6.453 0.000 3 1167 135 135 TYR HE2 H 6.453 0.000 3 1168 135 135 TYR C C 173.811 0.000 1 1169 135 135 TYR CA C 57.419 0.000 1 1170 135 135 TYR CB C 40.515 0.000 1 1171 135 135 TYR CD2 C 135.557 0.000 3 1172 135 135 TYR CE2 C 106.548 0.000 3 1173 135 135 TYR N N 127.342 0.000 1 1174 136 136 ILE H H 8.569 0.000 1 1175 136 136 ILE HA H 4.133 0.000 1 1176 136 136 ILE HB H 1.583 0.000 1 1177 136 136 ILE HG12 H 0.025 0.000 2 1178 136 136 ILE HG2 H -0.200 0.000 1 1179 136 136 ILE HD1 H 0.000 0.000 1 1180 136 136 ILE C C 173.610 0.000 1 1181 136 136 ILE CA C 58.968 0.000 1 1182 136 136 ILE CB C 40.998 0.000 1 1183 136 136 ILE CG1 C 36.295 0.000 1 1184 136 136 ILE CG2 C 18.892 0.000 1 1185 136 136 ILE CD1 C 11.127 0.000 1 1186 136 136 ILE N N 128.458 0.000 1 1187 137 137 ILE H H 8.263 0.000 1 1188 137 137 ILE HA H 4.330 0.000 1 1189 137 137 ILE HB H 1.625 0.000 1 1190 137 137 ILE HG12 H 1.277 0.000 2 1191 137 137 ILE HD1 H 0.925 0.000 1 1192 137 137 ILE C C 173.524 0.000 1 1193 137 137 ILE CA C 59.873 0.000 1 1194 137 137 ILE CB C 40.767 0.000 1 1195 137 137 ILE CG1 C 27.215 0.000 1 1196 137 137 ILE CD1 C 15.136 0.000 1 1197 137 137 ILE N N 123.623 0.000 1 1198 138 138 GLU H H 9.166 0.000 1 1199 138 138 GLU HA H 5.219 0.000 1 1200 138 138 GLU HB2 H 2.171 0.000 2 1201 138 138 GLU HG2 H 1.803 0.000 2 1202 138 138 GLU C C 175.383 0.000 1 1203 138 138 GLU CA C 54.895 0.000 1 1204 138 138 GLU CB C 33.904 0.000 1 1205 138 138 GLU CG C 38.315 0.000 1 1206 138 138 GLU N N 127.009 0.000 1 1207 139 139 ALA H H 10.313 0.000 1 1208 139 139 ALA HA H 5.231 0.000 1 1209 139 139 ALA HB H 1.201 0.000 1 1210 139 139 ALA C C 173.789 0.000 1 1211 139 139 ALA CA C 50.197 0.000 1 1212 139 139 ALA CB C 24.262 0.000 1 1213 139 139 ALA N N 132.785 0.000 1 1214 140 140 LYS H H 8.507 0.000 1 1215 140 140 LYS HA H 5.062 0.000 1 1216 140 140 LYS HB2 H 1.868 0.000 2 1217 140 140 LYS HB3 H 1.745 0.000 2 1218 140 140 LYS HG2 H 1.479 0.000 2 1219 140 140 LYS HG3 H 1.375 0.000 2 1220 140 140 LYS HD2 H 1.611 0.000 2 1221 140 140 LYS HE2 H 2.880 0.000 2 1222 140 140 LYS C C 175.807 0.000 1 1223 140 140 LYS CA C 54.250 0.000 1 1224 140 140 LYS CB C 34.937 0.000 1 1225 140 140 LYS CG C 24.286 0.000 1 1226 140 140 LYS CD C 28.930 0.000 1 1227 140 140 LYS CE C 41.488 0.000 1 1228 140 140 LYS N N 120.672 0.000 1 1229 141 141 LEU H H 7.560 0.000 1 1230 141 141 LEU HA H 4.107 0.000 1 1231 141 141 LEU HB2 H 1.848 0.000 2 1232 141 141 LEU HB3 H 1.415 0.000 2 1233 141 141 LEU HG H 2.231 0.000 1 1234 141 141 LEU HD1 H 0.914 0.000 2 1235 141 141 LEU HD2 H 0.645 0.000 2 1236 141 141 LEU C C 177.236 0.000 1 1237 141 141 LEU CA C 56.169 0.000 1 1238 141 141 LEU CB C 42.408 0.000 1 1239 141 141 LEU CG C 28.354 0.000 1 1240 141 141 LEU CD1 C 26.133 0.000 2 1241 141 141 LEU CD2 C 23.646 0.000 2 1242 141 141 LEU N N 126.557 0.000 1 1243 142 142 THR H H 9.562 0.000 1 1244 142 142 THR HA H 4.522 0.000 1 1245 142 142 THR HB H 4.259 0.000 1 1246 142 142 THR HG2 H 1.148 0.000 1 1247 142 142 THR C C 175.187 0.000 1 1248 142 142 THR CA C 60.915 0.000 1 1249 142 142 THR CB C 69.490 0.000 1 1250 142 142 THR CG2 C 22.349 0.000 1 1251 142 142 THR N N 119.454 0.000 1 1252 143 143 GLY H H 7.513 0.000 1 1253 143 143 GLY HA2 H 4.010 0.000 2 1254 143 143 GLY HA3 H 3.944 0.000 2 1255 143 143 GLY C C 170.713 0.000 1 1256 143 143 GLY CA C 45.254 0.000 1 1257 143 143 GLY N N 109.946 0.000 1 1258 144 144 SER H H 7.877 0.000 1 1259 144 144 SER HA H 5.059 0.000 1 1260 144 144 SER HB2 H 3.544 0.000 2 1261 144 144 SER HB3 H 3.172 0.000 2 1262 144 144 SER C C 173.178 0.000 1 1263 144 144 SER CA C 56.393 0.000 1 1264 144 144 SER CB C 65.587 0.000 1 1265 144 144 SER N N 112.778 0.000 1 1266 145 145 TYR H H 8.374 0.000 1 1267 145 145 TYR HA H 4.755 0.000 1 1268 145 145 TYR HB2 H 3.062 0.000 2 1269 145 145 TYR HB3 H 2.815 0.000 2 1270 145 145 TYR HD1 H 6.896 0.000 3 1271 145 145 TYR HD2 H 6.896 0.000 3 1272 145 145 TYR HE1 H 6.645 0.000 3 1273 145 145 TYR HE2 H 6.645 0.000 3 1274 145 145 TYR C C 174.580 0.000 1 1275 145 145 TYR CA C 56.413 0.000 1 1276 145 145 TYR CB C 40.096 0.000 1 1277 145 145 TYR CD2 C 136.380 0.000 3 1278 145 145 TYR CE2 C 107.907 0.000 3 1279 145 145 TYR N N 119.351 0.000 1 1280 146 146 SER H H 8.502 0.000 1 1281 146 146 SER HA H 4.564 0.000 1 1282 146 146 SER HB2 H 3.835 0.000 2 1283 146 146 SER HB3 H 3.792 0.000 2 1284 146 146 SER CA C 58.000 0.000 1 1285 146 146 SER CB C 63.905 0.000 1 1286 146 146 SER N N 117.533 0.000 1 1287 147 147 LYS H H 7.970 0.000 1 1288 147 147 LYS C C 181.294 0.000 1 1289 147 147 LYS CA C 57.693 0.000 1 1290 147 147 LYS CB C 32.915 0.000 1 1291 147 147 LYS N N 128.839 0.000 1 stop_ save_