data_27734 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 15N, 13C and 1H backbone resonance assignments of FKBP12 from the pathogenic fungi Mucor circinelloides ; _BMRB_accession_number 27734 _BMRB_flat_file_name bmr27734.str _Entry_type original _Submission_date 2018-12-20 _Accession_date 2018-12-20 _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 Gobeil Sophie M.C. . 2 Bobay Benjamin G. . 3 Spicer Leonard D. . 4 Venters Ronald A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 349 "13C chemical shifts" 334 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-17 update BMRB 'update entry citation' 2019-03-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27732 'apo FKBP12 protein from Aspergillus fumigatus' 27733 'FKBP12 protein from Aspergillus fumigatus bound to FK506' 27737 'FKBP12 protein from the pathogenic fungi Mucor circinelloides bound to FK506' 27738 'Human FKBP12 protein' 27739 'Human FKBP12 protein bound to FK506' stop_ _Original_release_date 2018-12-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 15N, 13C and 1H resonance assignments of FKBP12 proteins from the pathogenic fungi Mucor circinelloides and Aspergillus fumigatus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30707421 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gobeil Sophie M.C. . 2 Bobay Benjamin G. . 3 Spicer Leonard D. . 4 Venters Ronald A. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 207 _Page_last 212 _Year 2019 _Details . loop_ _Keyword 'Aspergillus fumigatus' Calcineurin FK506 FKBP12 'Mucor circinelloides' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FKBP12 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FKBP12 $FKBP12 stop_ _System_molecular_weight 12000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'cis-trans peptidyl-prolyl isomerases' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FKBP12 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FKBP12 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'cis-trans peptidyl-prolyl isomerases' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MGVTVERIAPGDGKNFPKKG DKVTIHYVGTLENGDKFDSS RDRGSPFQCTIGVGQVIKGW DEGVTQLSVGEKARLICTHD YAYGERGYPGLIPPKATLNF EVELIKIN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 VAL 4 THR 5 VAL 6 GLU 7 ARG 8 ILE 9 ALA 10 PRO 11 GLY 12 ASP 13 GLY 14 LYS 15 ASN 16 PHE 17 PRO 18 LYS 19 LYS 20 GLY 21 ASP 22 LYS 23 VAL 24 THR 25 ILE 26 HIS 27 TYR 28 VAL 29 GLY 30 THR 31 LEU 32 GLU 33 ASN 34 GLY 35 ASP 36 LYS 37 PHE 38 ASP 39 SER 40 SER 41 ARG 42 ASP 43 ARG 44 GLY 45 SER 46 PRO 47 PHE 48 GLN 49 CYS 50 THR 51 ILE 52 GLY 53 VAL 54 GLY 55 GLN 56 VAL 57 ILE 58 LYS 59 GLY 60 TRP 61 ASP 62 GLU 63 GLY 64 VAL 65 THR 66 GLN 67 LEU 68 SER 69 VAL 70 GLY 71 GLU 72 LYS 73 ALA 74 ARG 75 LEU 76 ILE 77 CYS 78 THR 79 HIS 80 ASP 81 TYR 82 ALA 83 TYR 84 GLY 85 GLU 86 ARG 87 GLY 88 TYR 89 PRO 90 GLY 91 LEU 92 ILE 93 PRO 94 PRO 95 LYS 96 ALA 97 THR 98 LEU 99 ASN 100 PHE 101 GLU 102 VAL 103 GLU 104 LEU 105 ILE 106 LYS 107 ILE 108 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 NCBI AGW24132.1 FKBP12 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FKBP12 'Mucor circinelloides' 36080 Eukaryota Fungi Mucor circinelloides 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 $FKBP12 'recombinant technology' . Escherichia coli BL21(DE3) pET-15b 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 $FKBP12 0.5 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.0 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HNHA' '3D HN(COCA)CB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name FKBP12 _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 1 1 MET HA H 4.4300 0.0000 1 2 1 1 MET HB3 H 2.0300 0.0000 1 3 1 1 MET HG3 H 2.5000 0.0000 1 4 1 1 MET HE H 0.7800 0.0000 1 5 1 1 MET C C 175.8600 0.0000 1 6 1 1 MET CA C 55.1800 0.0000 1 7 1 1 MET CB C 32.9800 0.0000 1 8 1 1 MET CG C 31.6900 0.0000 1 9 1 1 MET CE C 18.6800 0.0000 1 10 2 2 GLY H H 8.0300 0.0000 1 11 2 2 GLY HA2 H 3.3900 0.0000 1 12 2 2 GLY HA3 H 3.0900 0.0000 1 13 2 2 GLY C C 172.7600 0.0000 1 14 2 2 GLY CA C 45.5500 0.0000 1 15 2 2 GLY N N 111.8300 0.0000 1 16 3 3 VAL H H 7.4900 0.0000 1 17 3 3 VAL HA H 5.0900 0.0000 1 18 3 3 VAL HB H 1.9200 0.0000 1 19 3 3 VAL HG1 H 0.8800 0.0000 1 20 3 3 VAL HG2 H 0.9000 0.0000 1 21 3 3 VAL C C 174.1800 0.0000 1 22 3 3 VAL CA C 59.4800 0.0000 1 23 3 3 VAL CB C 34.6000 0.0000 1 24 3 3 VAL CG1 C 18.7900 0.0000 1 25 3 3 VAL CG2 C 22.4700 0.0000 1 26 3 3 VAL N N 117.8000 0.0000 1 27 4 4 THR H H 8.5400 0.0000 1 28 4 4 THR HA H 4.4940 0.0000 1 29 4 4 THR HB H 4.0680 0.0000 1 30 4 4 THR C C 172.8160 0.0000 1 31 4 4 THR CA C 61.7000 0.0000 1 32 4 4 THR CB C 70.8090 0.0000 1 33 4 4 THR N N 124.5000 0.0000 1 34 5 5 VAL H H 8.8290 0.0000 1 35 5 5 VAL HA H 4.7680 0.0000 1 36 5 5 VAL HB H 2.0040 0.0000 1 37 5 5 VAL HG1 H 0.6500 0.0000 1 38 5 5 VAL HG2 H 0.8000 0.0000 1 39 5 5 VAL C C 175.8170 0.0000 1 40 5 5 VAL CA C 61.4010 0.0000 1 41 5 5 VAL CB C 32.9630 0.0000 1 42 5 5 VAL CG1 C 21.0900 0.0000 1 43 5 5 VAL CG2 C 20.5900 0.0000 1 44 5 5 VAL N N 126.7590 0.0000 1 45 6 6 GLU H H 9.5310 0.0000 1 46 6 6 GLU HA H 4.7200 0.0000 1 47 6 6 GLU HB2 H 2.0200 0.0000 1 48 6 6 GLU HG3 H 2.1300 0.0000 1 49 6 6 GLU C C 175.4660 0.0000 1 50 6 6 GLU CA C 54.4000 0.0000 1 51 6 6 GLU CB C 31.2810 0.0000 1 52 6 6 GLU CG C 35.9900 0.0000 1 53 6 6 GLU N N 129.1590 0.0000 1 54 7 7 ARG H H 8.9080 0.0000 1 55 7 7 ARG HA H 4.1820 0.0000 1 56 7 7 ARG HB3 H 2.0500 0.0000 1 57 7 7 ARG C C 176.6850 0.0000 1 58 7 7 ARG CA C 57.1280 0.0000 1 59 7 7 ARG CB C 29.0310 0.0000 1 60 7 7 ARG N N 125.7830 0.0000 1 61 8 8 ILE H H 8.4910 0.0000 1 62 8 8 ILE HA H 4.1980 0.0000 1 63 8 8 ILE HB H 1.5100 0.0000 1 64 8 8 ILE HG13 H 0.9100 0.0000 1 65 8 8 ILE HG2 H 0.9100 0.0000 1 66 8 8 ILE C C 175.1840 0.0000 1 67 8 8 ILE CA C 63.3920 0.0000 1 68 8 8 ILE CB C 39.5740 0.0000 1 69 8 8 ILE CG1 C 32.5600 0.0000 1 70 8 8 ILE CG2 C 16.8140 0.0000 1 71 8 8 ILE N N 124.4460 0.0000 1 72 9 9 ALA H H 8.6370 0.0000 1 73 9 9 ALA HA H 5.0100 0.0000 1 74 9 9 ALA HB H 1.4900 0.0000 1 75 9 9 ALA C C 174.8200 0.0000 1 76 9 9 ALA CA C 49.8380 0.0000 1 77 9 9 ALA CB C 20.9880 0.0000 1 78 9 9 ALA N N 123.3390 0.0000 1 79 10 10 PRO HA H 4.4530 0.0000 1 80 10 10 PRO HB2 H 2.2800 0.0000 1 81 10 10 PRO HB3 H 2.1300 0.0000 1 82 10 10 PRO HG3 H 2.0900 0.0000 1 83 10 10 PRO C C 178.0020 0.0000 1 84 10 10 PRO CA C 63.6310 0.0000 1 85 10 10 PRO CB C 32.9680 0.0000 1 86 10 10 PRO CG C 27.3150 0.0000 1 87 11 11 GLY H H 8.3380 0.0000 1 88 11 11 GLY HA2 H 4.2300 0.0000 1 89 11 11 GLY HA3 H 3.4800 0.0000 1 90 11 11 GLY C C 174.4910 0.0000 1 91 11 11 GLY CA C 44.0950 0.0000 1 92 11 11 GLY N N 108.6640 0.0000 1 93 12 12 ASP H H 8.2620 0.0000 1 94 12 12 ASP HA H 4.2900 0.0000 1 95 12 12 ASP HB2 H 3.0100 0.0000 1 96 12 12 ASP HB3 H 2.6800 0.0000 1 97 12 12 ASP C C 178.4060 0.0000 1 98 12 12 ASP CA C 54.7000 0.0000 1 99 12 12 ASP CB C 39.7450 0.0000 1 100 12 12 ASP N N 120.0820 0.0000 1 101 13 13 GLY H H 8.9230 0.0000 1 102 13 13 GLY HA2 H 4.0400 0.0000 1 103 13 13 GLY HA3 H 3.5200 0.0000 1 104 13 13 GLY C C 173.3320 0.0000 1 105 13 13 GLY CA C 46.0240 0.0000 1 106 13 13 GLY N N 108.5350 0.0000 1 107 14 14 LYS H H 9.0250 0.0000 1 108 14 14 LYS HA H 4.6710 0.0000 1 109 14 14 LYS HB2 H 1.6700 0.0000 1 110 14 14 LYS HB3 H 1.5300 0.0000 1 111 14 14 LYS HG3 H 1.3600 0.0000 1 112 14 14 LYS C C 175.2190 0.0000 1 113 14 14 LYS CA C 57.0590 0.0000 1 114 14 14 LYS CB C 36.9080 0.0000 1 115 14 14 LYS CG C 24.4600 0.0000 1 116 14 14 LYS N N 119.8520 0.0000 1 117 15 15 ASN H H 9.7090 0.0000 1 118 15 15 ASN HA H 4.9100 0.0000 1 119 15 15 ASN HB3 H 3.1300 0.0000 1 120 15 15 ASN C C 171.4330 0.0000 1 121 15 15 ASN CA C 53.6000 0.0000 1 122 15 15 ASN CB C 39.8800 0.0000 1 123 15 15 ASN N N 123.4510 0.0000 1 124 16 16 PHE H H 8.2490 0.0000 1 125 16 16 PHE HA H 5.3500 0.0000 1 126 16 16 PHE HB3 H 2.6400 0.0000 1 127 16 16 PHE C C 174.6800 0.0000 1 128 16 16 PHE CA C 53.8500 0.0000 1 129 16 16 PHE CB C 40.0000 0.0000 1 130 16 16 PHE N N 122.1180 0.0000 1 131 17 17 PRO HA H 4.5730 0.0000 1 132 17 17 PRO HB2 H 2.0400 0.0000 1 133 17 17 PRO HB3 H 1.6300 0.0000 1 134 17 17 PRO C C 174.5870 0.0000 1 135 17 17 PRO CA C 62.5540 0.0000 1 136 17 17 PRO CB C 32.7330 0.0000 1 137 18 18 LYS H H 9.4030 0.0000 1 138 18 18 LYS HA H 4.5900 0.0000 1 139 18 18 LYS HB3 H 1.7600 0.0000 1 140 18 18 LYS C C 175.3890 0.0000 1 141 18 18 LYS CA C 53.2190 0.0000 1 142 18 18 LYS CB C 35.1300 0.0000 1 143 18 18 LYS N N 122.3900 0.0000 1 144 19 19 LYS H H 8.2860 0.0000 1 145 19 19 LYS HA H 3.8530 0.0000 1 146 19 19 LYS HB2 H 1.8700 0.0000 1 147 19 19 LYS HB3 H 1.7200 0.0000 1 148 19 19 LYS HG2 H 1.5400 0.0000 1 149 19 19 LYS HG3 H 1.2900 0.0000 1 150 19 19 LYS C C 177.7430 0.0000 1 151 19 19 LYS CA C 59.0880 0.0000 1 152 19 19 LYS CB C 32.2070 0.0000 1 153 19 19 LYS CG C 24.7000 0.0000 1 154 19 19 LYS N N 118.6600 0.0000 1 155 20 20 GLY H H 9.0870 0.0000 1 156 20 20 GLY HA2 H 4.4600 0.0000 1 157 20 20 GLY HA3 H 3.3400 0.0000 1 158 20 20 GLY C C 174.4270 0.0000 1 159 20 20 GLY CA C 44.8490 0.0000 1 160 20 20 GLY N N 114.7580 0.0000 1 161 21 21 ASP H H 8.4740 0.0000 1 162 21 21 ASP HA H 4.8400 0.0000 1 163 21 21 ASP HB2 H 2.8500 0.0000 1 164 21 21 ASP HB3 H 2.5200 0.0000 1 165 21 21 ASP C C 176.0670 0.0000 1 166 21 21 ASP CA C 55.1980 0.0000 1 167 21 21 ASP CB C 41.4040 0.0000 1 168 21 21 ASP N N 121.8100 0.0000 1 169 22 22 LYS H H 8.3470 0.0000 1 170 22 22 LYS HA H 5.1500 0.0000 1 171 22 22 LYS HB3 H 1.7300 0.0000 1 172 22 22 LYS C C 177.2810 0.0000 1 173 22 22 LYS CA C 55.3080 0.0000 1 174 22 22 LYS CB C 33.5330 0.0000 1 175 22 22 LYS N N 120.3090 0.0000 1 176 23 23 VAL H H 9.2190 0.0000 1 177 23 23 VAL HA H 5.0800 0.0000 1 178 23 23 VAL HB H 1.9200 0.0000 1 179 23 23 VAL HG1 H 0.8500 0.0000 1 180 23 23 VAL HG2 H 0.7900 0.0000 1 181 23 23 VAL C C 173.9500 0.0000 1 182 23 23 VAL CA C 59.0710 0.0000 1 183 23 23 VAL CB C 34.4260 0.0000 1 184 23 23 VAL CG1 C 19.8500 0.0000 1 185 23 23 VAL CG2 C 22.7900 0.0000 1 186 23 23 VAL N N 116.7600 0.0000 1 187 24 24 THR H H 8.2600 0.0000 1 188 24 24 THR HA H 5.0640 0.0000 1 189 24 24 THR HB H 3.8500 0.0000 1 190 24 24 THR HG2 H 0.9800 0.0000 1 191 24 24 THR C C 174.4660 0.0000 1 192 24 24 THR CA C 61.9300 0.0000 1 193 24 24 THR CB C 69.5700 0.0000 1 194 24 24 THR N N 118.2800 0.0000 1 195 25 25 ILE H H 9.6450 0.0000 1 196 25 25 ILE HA H 5.5080 0.0000 1 197 25 25 ILE HB H 1.8100 0.0000 1 198 25 25 ILE HG2 H 0.7900 0.0000 1 199 25 25 ILE C C 174.8260 0.0000 1 200 25 25 ILE CA C 58.6900 0.0000 1 201 25 25 ILE CB C 42.9480 0.0000 1 202 25 25 ILE CG2 C 17.2000 0.0000 1 203 25 25 ILE N N 121.5400 0.0000 1 204 26 26 HIS H H 8.6130 0.0000 1 205 26 26 HIS HA H 5.7800 0.0000 1 206 26 26 HIS C C 176.1510 0.0000 1 207 26 26 HIS CA C 54.3130 0.0000 1 208 26 26 HIS CB C 35.2180 0.0000 1 209 26 26 HIS N N 121.0380 0.0000 1 210 27 27 TYR H H 9.7430 0.0000 1 211 27 27 TYR HA H 6.2200 0.0000 1 212 27 27 TYR HB2 H 2.8500 0.0000 1 213 27 27 TYR HB3 H 2.7400 0.0000 1 214 27 27 TYR C C 173.0870 0.0000 1 215 27 27 TYR CA C 55.9250 0.0000 1 216 27 27 TYR CB C 43.4000 0.0000 1 217 27 27 TYR N N 116.5260 0.0000 1 218 28 28 VAL H H 8.5340 0.0000 1 219 28 28 VAL HA H 4.4100 0.0000 1 220 28 28 VAL HB H 2.1500 0.0000 1 221 28 28 VAL HG1 H 1.0400 0.0000 1 222 28 28 VAL C C 176.3000 0.0000 1 223 28 28 VAL CA C 62.7000 0.0000 1 224 28 28 VAL CB C 35.2220 0.0000 1 225 28 28 VAL CG1 C 20.0100 0.0000 1 226 28 28 VAL N N 119.6740 0.0000 1 227 29 29 GLY H H 9.4220 0.0000 1 228 29 29 GLY HA2 H 5.0100 0.0000 1 229 29 29 GLY HA3 H 2.5300 0.0000 1 230 29 29 GLY C C 172.3870 0.0000 1 231 29 29 GLY CA C 45.6000 0.0000 1 232 29 29 GLY N N 118.1380 0.0000 1 233 30 30 THR H H 9.3950 0.0000 1 234 30 30 THR HA H 5.4400 0.0000 1 235 30 30 THR HB H 4.0500 0.0000 1 236 30 30 THR C C 175.0070 0.0000 1 237 30 30 THR CA C 59.1000 0.0000 1 238 30 30 THR CB C 72.9520 0.0000 1 239 30 30 THR N N 117.7460 0.0000 1 240 31 31 LEU H H 8.8280 0.0000 1 241 31 31 LEU HA H 4.7600 0.0000 1 242 31 31 LEU HB3 H 2.1800 0.0000 1 243 31 31 LEU C C 179.7740 0.0000 1 244 31 31 LEU CA C 53.8000 0.0000 1 245 31 31 LEU CB C 42.3390 0.0000 1 246 31 31 LEU N N 120.6120 0.0000 1 247 32 32 GLU H H 9.4850 0.0000 1 248 32 32 GLU HA H 3.9800 0.0000 1 249 32 32 GLU HB3 H 2.1300 0.0000 1 250 32 32 GLU HG2 H 2.4700 0.0000 1 251 32 32 GLU HG3 H 2.3100 0.0000 1 252 32 32 GLU C C 177.2400 0.0000 1 253 32 32 GLU CA C 59.8110 0.0000 1 254 32 32 GLU CB C 29.7230 0.0000 1 255 32 32 GLU CG C 36.8400 0.0000 1 256 32 32 GLU N N 122.4920 0.0000 1 257 33 33 ASN H H 7.8070 0.0000 1 258 33 33 ASN HA H 4.5400 0.0000 1 259 33 33 ASN C C 176.3950 0.0000 1 260 33 33 ASN CA C 52.8080 0.0000 1 261 33 33 ASN CB C 37.0000 0.0000 1 262 33 33 ASN N N 114.6230 0.0000 1 263 34 34 GLY H H 8.1820 0.0000 1 264 34 34 GLY HA2 H 4.4200 0.0000 1 265 34 34 GLY HA3 H 3.6600 0.0000 1 266 34 34 GLY C C 174.3450 0.0000 1 267 34 34 GLY CA C 44.7320 0.0000 1 268 34 34 GLY N N 108.7260 0.0000 1 269 35 35 ASP H H 8.1480 0.0000 1 270 35 35 ASP HA H 4.4900 0.0000 1 271 35 35 ASP HB2 H 2.8400 0.0000 1 272 35 35 ASP HB3 H 2.6100 0.0000 1 273 35 35 ASP C C 176.0280 0.0000 1 274 35 35 ASP CA C 55.1090 0.0000 1 275 35 35 ASP CB C 40.2000 0.0000 1 276 35 35 ASP N N 122.0140 0.0000 1 277 36 36 LYS H H 8.6140 0.0000 1 278 36 36 LYS HA H 4.6800 0.0000 1 279 36 36 LYS HB2 H 1.7600 0.0000 1 280 36 36 LYS HG3 H 1.1700 0.0000 1 281 36 36 LYS C C 176.8010 0.0000 1 282 36 36 LYS CA C 56.4000 0.0000 1 283 36 36 LYS CB C 32.7000 0.0000 1 284 36 36 LYS CG C 23.7300 0.0000 1 285 36 36 LYS N N 124.5900 0.0000 1 286 37 37 PHE H H 8.3270 0.0000 1 287 37 37 PHE HA H 5.1500 0.0000 1 288 37 37 PHE HB2 H 3.2900 0.0000 1 289 37 37 PHE HB3 H 2.7100 0.0000 1 290 37 37 PHE C C 174.1620 0.0000 1 291 37 37 PHE CA C 56.4050 0.0000 1 292 37 37 PHE CB C 40.8000 0.0000 1 293 37 37 PHE N N 121.9790 0.0000 1 294 38 38 ASP H H 6.7640 0.0000 1 295 38 38 ASP HA H 4.8200 0.0000 1 296 38 38 ASP HB2 H 3.3700 0.0000 1 297 38 38 ASP HB3 H 2.3000 0.0000 1 298 38 38 ASP C C 174.5800 0.0000 1 299 38 38 ASP CA C 54.7120 0.0000 1 300 38 38 ASP CB C 44.0510 0.0000 1 301 38 38 ASP N N 118.0770 0.0000 1 302 39 39 SER H H 8.2700 0.0000 1 303 39 39 SER HA H 4.9100 0.0000 1 304 39 39 SER C C 175.0750 0.0000 1 305 39 39 SER CA C 55.7000 0.0000 1 306 39 39 SER CB C 65.0560 0.0000 1 307 39 39 SER N N 118.5800 0.0000 1 308 40 40 SER H H 8.3790 0.0000 1 309 40 40 SER HA H 4.1400 0.0000 1 310 40 40 SER C C 176.8720 0.0000 1 311 40 40 SER CA C 61.5400 0.0000 1 312 40 40 SER CB C 65.0600 0.0000 1 313 40 40 SER N N 125.1190 0.0000 1 314 41 41 ARG H H 7.3020 0.0000 1 315 41 41 ARG HA H 3.6800 0.0000 1 316 41 41 ARG C C 179.8610 0.0000 1 317 41 41 ARG CA C 59.1020 0.0000 1 318 41 41 ARG CB C 28.7000 0.0000 1 319 41 41 ARG N N 123.4920 0.0000 1 320 42 42 ASP H H 7.6610 0.0000 1 321 42 42 ASP HA H 4.3400 0.0000 1 322 42 42 ASP HB2 H 2.8300 0.0000 1 323 42 42 ASP HB3 H 2.6100 0.0000 1 324 42 42 ASP C C 177.4400 0.0000 1 325 42 42 ASP CA C 56.3000 0.0000 1 326 42 42 ASP CB C 40.1000 0.0000 1 327 42 42 ASP N N 119.5790 0.0000 1 328 43 43 ARG H H 7.0050 0.0000 1 329 43 43 ARG HA H 4.3900 0.0000 1 330 43 43 ARG HB3 H 2.1200 0.0000 1 331 43 43 ARG HG3 H 1.7100 0.0000 1 332 43 43 ARG C C 177.6340 0.0000 1 333 43 43 ARG CA C 57.6000 0.0000 1 334 43 43 ARG CB C 31.5000 0.0000 1 335 43 43 ARG CG C 28.3400 0.0000 1 336 43 43 ARG N N 116.6130 0.0000 1 337 44 44 GLY H H 7.7370 0.0000 1 338 44 44 GLY HA2 H 4.3200 0.0000 1 339 44 44 GLY HA3 H 3.8400 0.0000 1 340 44 44 GLY C C 173.8710 0.0000 1 341 44 44 GLY CA C 45.7000 0.0000 1 342 44 44 GLY N N 106.4120 0.0000 1 343 45 45 SER H H 7.4350 0.0000 1 344 45 45 SER HA H 5.0600 0.0000 1 345 45 45 SER HB3 H 3.8000 0.0000 1 346 45 45 SER C C 171.0700 0.0000 1 347 45 45 SER CA C 55.4000 0.0000 1 348 45 45 SER CB C 64.9000 0.0000 1 349 45 45 SER N N 112.9440 0.0000 1 350 46 46 PRO HA H 3.9320 0.0000 1 351 46 46 PRO HB2 H 1.4700 0.0000 1 352 46 46 PRO HB3 H 1.0500 0.0000 1 353 46 46 PRO C C 174.2890 0.0000 1 354 46 46 PRO CA C 62.7900 0.0000 1 355 46 46 PRO CB C 32.0200 0.0000 1 356 47 47 PHE H H 8.9940 0.0000 1 357 47 47 PHE HA H 4.8690 0.0000 1 358 47 47 PHE HB2 H 3.5300 0.0000 1 359 47 47 PHE HB3 H 3.2200 0.0000 1 360 47 47 PHE C C 173.4040 0.0000 1 361 47 47 PHE CA C 57.1000 0.0000 1 362 47 47 PHE CB C 42.6000 0.0000 1 363 47 47 PHE N N 123.6520 0.0000 1 364 48 48 GLN H H 7.7770 0.0000 1 365 48 48 GLN HA H 5.7500 0.0000 1 366 48 48 GLN HB3 H 1.7100 0.0000 1 367 48 48 GLN HG2 H 2.1500 0.0000 1 368 48 48 GLN C C 174.1520 0.0000 1 369 48 48 GLN CA C 53.3000 0.0000 1 370 48 48 GLN CB C 32.1000 0.0000 1 371 48 48 GLN N N 125.7180 0.0000 1 372 49 49 CYS H H 8.3920 0.0000 1 373 49 49 CYS HA H 4.7770 0.0000 1 374 49 49 CYS HB3 H 2.9610 0.0000 1 375 49 49 CYS C C 172.2070 0.0000 1 376 49 49 CYS CA C 55.2000 0.0000 1 377 49 49 CYS CB C 31.1000 0.0000 1 378 49 49 CYS N N 115.1620 0.0000 1 379 50 50 THR H H 8.4340 0.0000 1 380 50 50 THR HA H 4.7900 0.0000 1 381 50 50 THR HB H 3.7900 0.0000 1 382 50 50 THR C C 173.6030 0.0000 1 383 50 50 THR CA C 62.7120 0.0000 1 384 50 50 THR CB C 68.4670 0.0000 1 385 50 50 THR N N 117.9880 0.0000 1 386 51 51 ILE H H 9.1770 0.0000 1 387 51 51 ILE HA H 4.5500 0.0000 1 388 51 51 ILE C C 174.3570 0.0000 1 389 51 51 ILE CA C 56.7310 0.0000 1 390 51 51 ILE CB C 42.0900 0.0000 1 391 51 51 ILE N N 129.3600 0.0000 1 392 52 52 GLY H H 8.8220 0.0000 1 393 52 52 GLY HA2 H 4.0900 0.0000 1 394 52 52 GLY HA3 H 3.6600 0.0000 1 395 52 52 GLY C C 173.8900 0.0000 1 396 52 52 GLY CA C 46.0770 0.0000 1 397 52 52 GLY N N 113.3610 0.0000 1 398 53 53 VAL H H 8.3030 0.0000 1 399 53 53 VAL HA H 4.7800 0.0000 1 400 53 53 VAL HB H 2.6100 0.0000 1 401 53 53 VAL HG1 H 0.6800 0.0000 1 402 53 53 VAL HG2 H 0.8100 0.0000 1 403 53 53 VAL C C 176.4250 0.0000 1 404 53 53 VAL CA C 59.8450 0.0000 1 405 53 53 VAL CB C 32.6580 0.0000 1 406 53 53 VAL CG1 C 18.7300 0.0000 1 407 53 53 VAL CG2 C 20.4700 0.0000 1 408 53 53 VAL N N 110.3390 0.0000 1 409 54 54 GLY H H 9.2100 0.0000 1 410 54 54 GLY HA2 H 4.0900 0.0000 1 411 54 54 GLY C C 175.6950 0.0000 1 412 54 54 GLY CA C 46.2130 0.0000 1 413 54 54 GLY N N 114.5230 0.0000 1 414 55 55 GLN H H 9.3950 0.0000 1 415 55 55 GLN HA H 4.2850 0.0000 1 416 55 55 GLN HB3 H 2.0100 0.0000 1 417 55 55 GLN HG3 H 2.4650 0.0000 1 418 55 55 GLN C C 175.6280 0.0000 1 419 55 55 GLN CA C 57.2730 0.0000 1 420 55 55 GLN CB C 29.9030 0.0000 1 421 55 55 GLN CG C 34.7300 0.0000 1 422 55 55 GLN N N 120.4430 0.0000 1 423 56 56 VAL H H 7.0620 0.0000 1 424 56 56 VAL HA H 4.4600 0.0000 1 425 56 56 VAL C C 174.8400 0.0000 1 426 56 56 VAL CA C 58.3250 0.0000 1 427 56 56 VAL N N 109.8210 0.0000 1 428 57 57 ILE H H 7.1500 0.0000 1 429 57 57 ILE HA H 3.8600 0.0000 1 430 57 57 ILE HB H 1.9810 0.0000 1 431 57 57 ILE C C 177.2900 0.0000 1 432 57 57 ILE CA C 62.0000 0.0000 1 433 57 57 ILE CB C 38.5800 0.0000 1 434 57 57 ILE N N 110.6200 0.0000 1 435 58 58 LYS H H 8.7690 0.0000 1 436 58 58 LYS HA H 4.0400 0.0000 1 437 58 58 LYS C C 179.0500 0.0000 1 438 58 58 LYS CA C 59.9520 0.0000 1 439 58 58 LYS CB C 32.9000 0.0000 1 440 58 58 LYS N N 125.6600 0.0000 1 441 59 59 GLY H H 9.3500 0.0000 1 442 59 59 GLY HA2 H 4.2400 0.0000 1 443 59 59 GLY HA3 H 3.9900 0.0000 1 444 59 59 GLY C C 175.5900 0.0000 1 445 59 59 GLY CA C 47.6700 0.0000 1 446 59 59 GLY N N 102.6500 0.0000 1 447 60 60 TRP H H 7.6030 0.0000 1 448 60 60 TRP HA H 4.6100 0.0000 1 449 60 60 TRP HB2 H 3.3160 0.0000 1 450 60 60 TRP HB3 H 2.8200 0.0000 1 451 60 60 TRP C C 177.7650 0.0000 1 452 60 60 TRP CA C 59.0200 0.0000 1 453 60 60 TRP CB C 28.8270 0.0000 1 454 60 60 TRP N N 118.5720 0.0000 1 455 61 61 ASP H H 7.7970 0.0000 1 456 61 61 ASP HA H 4.5490 0.0000 1 457 61 61 ASP HB3 H 2.8200 0.0000 1 458 61 61 ASP C C 177.9190 0.0000 1 459 61 61 ASP CA C 58.5850 0.0000 1 460 61 61 ASP CB C 40.3430 0.0000 1 461 61 61 ASP N N 122.2450 0.0000 1 462 62 62 GLU H H 8.2730 0.0000 1 463 62 62 GLU HA H 4.4040 0.0000 1 464 62 62 GLU HB2 H 2.2700 0.0000 1 465 62 62 GLU HB3 H 1.8600 0.0000 1 466 62 62 GLU HG3 H 2.3400 0.0000 1 467 62 62 GLU C C 177.1950 0.0000 1 468 62 62 GLU CA C 56.7950 0.0000 1 469 62 62 GLU CB C 30.7020 0.0000 1 470 62 62 GLU CG C 36.3500 0.0000 1 471 62 62 GLU N N 112.6220 0.0000 1 472 63 63 GLY H H 7.7290 0.0000 1 473 63 63 GLY HA2 H 4.0000 0.0000 1 474 63 63 GLY HA3 H 3.8000 0.0000 1 475 63 63 GLY C C 175.0230 0.0000 1 476 63 63 GLY CA C 46.4000 0.0000 1 477 63 63 GLY N N 107.2200 0.0000 1 478 64 64 VAL H H 9.2680 0.0000 1 479 64 64 VAL C C 176.3090 0.0000 1 480 64 64 VAL CA C 66.4090 0.0000 1 481 64 64 VAL CB C 30.7000 0.0000 1 482 64 64 VAL N N 121.3600 0.0000 1 483 65 65 THR H H 6.7730 0.0000 1 484 65 65 THR HA H 4.1600 0.0000 1 485 65 65 THR HB H 4.4800 0.0000 1 486 65 65 THR HG2 H 1.1960 0.0000 1 487 65 65 THR C C 174.1970 0.0000 1 488 65 65 THR CA C 63.0390 0.0000 1 489 65 65 THR CB C 68.6250 0.0000 1 490 65 65 THR CG2 C 22.0700 0.0000 1 491 65 65 THR N N 102.7160 0.0000 1 492 66 66 GLN H H 7.2210 0.0000 1 493 66 66 GLN HA H 4.4200 0.0000 1 494 66 66 GLN HB2 H 2.4700 0.0000 1 495 66 66 GLN HB3 H 2.1100 0.0000 1 496 66 66 GLN HG2 H 2.4280 0.0000 1 497 66 66 GLN HG3 H 2.2600 0.0000 1 498 66 66 GLN C C 174.9240 0.0000 1 499 66 66 GLN CA C 55.7300 0.0000 1 500 66 66 GLN CB C 29.3000 0.0000 1 501 66 66 GLN CG C 34.5600 0.0000 1 502 66 66 GLN N N 116.7730 0.0000 1 503 67 67 LEU H H 7.6200 0.0000 1 504 67 67 LEU HA H 4.9290 0.0000 1 505 67 67 LEU HB3 H 1.8900 0.0000 1 506 67 67 LEU C C 173.4340 0.0000 1 507 67 67 LEU CA C 53.2380 0.0000 1 508 67 67 LEU CB C 43.1080 0.0000 1 509 67 67 LEU N N 122.6690 0.0000 1 510 68 68 SER H H 8.5100 0.0000 1 511 68 68 SER HA H 4.9050 0.0000 1 512 68 68 SER C C 176.5480 0.0000 1 513 68 68 SER CA C 54.8340 0.0000 1 514 68 68 SER CB C 65.5370 0.0000 1 515 68 68 SER N N 109.8190 0.0000 1 516 69 69 VAL H H 7.4490 0.0000 1 517 69 69 VAL HA H 3.0230 0.0000 1 518 69 69 VAL HB H 2.1310 0.0000 1 519 69 69 VAL HG2 H 0.8700 0.0000 1 520 69 69 VAL C C 176.9200 0.0000 1 521 69 69 VAL CA C 67.6000 0.0000 1 522 69 69 VAL CB C 30.8620 0.0000 1 523 69 69 VAL CG2 C 21.0200 0.0000 1 524 69 69 VAL N N 119.3820 0.0000 1 525 70 70 GLY H H 8.8590 0.0000 1 526 70 70 GLY HA2 H 4.4100 0.0000 1 527 70 70 GLY HA3 H 3.8300 0.0000 1 528 70 70 GLY C C 174.0160 0.0000 1 529 70 70 GLY CA C 44.5160 0.0000 1 530 70 70 GLY N N 117.1670 0.0000 1 531 71 71 GLU H H 8.7340 0.0000 1 532 71 71 GLU HA H 3.8070 0.0000 1 533 71 71 GLU HB3 H 2.1800 0.0000 1 534 71 71 GLU HG3 H 3.0500 0.0000 1 535 71 71 GLU C C 174.7260 0.0000 1 536 71 71 GLU CA C 57.4000 0.0000 1 537 71 71 GLU CB C 31.7000 0.0000 1 538 71 71 GLU CG C 35.9900 0.0000 1 539 71 71 GLU N N 124.0210 0.0000 1 540 72 72 LYS H H 8.1150 0.0000 1 541 72 72 LYS HA H 5.6700 0.0000 1 542 72 72 LYS HB3 H 1.6700 0.0000 1 543 72 72 LYS C C 175.4650 0.0000 1 544 72 72 LYS CA C 54.3000 0.0000 1 545 72 72 LYS CB C 35.5000 0.0000 1 546 72 72 LYS CE C 42.8400 0.0000 1 547 72 72 LYS N N 121.9920 0.0000 1 548 73 73 ALA H H 9.3310 0.0000 1 549 73 73 ALA HA H 4.9140 0.0000 1 550 73 73 ALA HB H 1.3220 0.0000 1 551 73 73 ALA C C 174.2970 0.0000 1 552 73 73 ALA CA C 51.1300 0.0000 1 553 73 73 ALA CB C 24.5280 0.0000 1 554 73 73 ALA N N 127.5500 0.0000 1 555 74 74 ARG H H 9.4670 0.0000 1 556 74 74 ARG HA H 5.5600 0.0000 1 557 74 74 ARG HB3 H 1.8200 0.0000 1 558 74 74 ARG C C 174.8380 0.0000 1 559 74 74 ARG CA C 54.4430 0.0000 1 560 74 74 ARG CB C 32.9640 0.0000 1 561 74 74 ARG N N 120.7740 0.0000 1 562 75 75 LEU H H 9.6430 0.0000 1 563 75 75 LEU HA H 5.2800 0.0000 1 564 75 75 LEU HB3 H 1.8700 0.0000 1 565 75 75 LEU C C 175.9440 0.0000 1 566 75 75 LEU CA C 53.2000 0.0000 1 567 75 75 LEU CB C 43.6680 0.0000 1 568 75 75 LEU N N 125.1490 0.0000 1 569 76 76 ILE H H 9.1760 0.0000 1 570 76 76 ILE HA H 4.9800 0.0000 1 571 76 76 ILE HB H 1.8600 0.0000 1 572 76 76 ILE HG13 H 1.4800 0.0000 1 573 76 76 ILE HG2 H 0.7800 0.0000 1 574 76 76 ILE C C 177.2460 0.0000 1 575 76 76 ILE CA C 61.4000 0.0000 1 576 76 76 ILE CB C 38.9130 0.0000 1 577 76 76 ILE CG1 C 27.3400 0.0000 1 578 76 76 ILE CG2 C 17.8400 0.0000 1 579 76 76 ILE N N 126.3100 0.0000 1 580 77 77 CYS H H 9.4890 0.0000 1 581 77 77 CYS HA H 5.4700 0.0000 1 582 77 77 CYS HB2 H 3.2100 0.0000 1 583 77 77 CYS HB3 H 2.8100 0.0000 1 584 77 77 CYS C C 174.3690 0.0000 1 585 77 77 CYS CA C 56.7070 0.0000 1 586 77 77 CYS CB C 30.4870 0.0000 1 587 77 77 CYS N N 125.9510 0.0000 1 588 78 78 THR H H 8.6890 0.0000 1 589 78 78 THR HA H 4.6000 0.0000 1 590 78 78 THR C C 177.2780 0.0000 1 591 78 78 THR CA C 62.5600 0.0000 1 592 78 78 THR CB C 70.1160 0.0000 1 593 78 78 THR N N 114.5890 0.0000 1 594 79 79 HIS H H 8.8080 0.0000 1 595 79 79 HIS C C 178.4500 0.0000 1 596 79 79 HIS CA C 60.4600 0.0000 1 597 79 79 HIS N N 118.9310 0.0000 1 598 80 80 ASP H H 8.6190 0.0000 1 599 80 80 ASP HA H 4.3570 0.0000 1 600 80 80 ASP HB3 H 2.3900 0.0000 1 601 80 80 ASP C C 176.2850 0.0000 1 602 80 80 ASP CA C 55.2000 0.0000 1 603 80 80 ASP CB C 38.8000 0.0000 1 604 80 80 ASP N N 121.0100 0.0000 1 605 81 81 TYR H H 8.2490 0.0000 1 606 81 81 TYR HA H 4.3920 0.0000 1 607 81 81 TYR HB3 H 2.9200 0.0000 1 608 81 81 TYR C C 174.0940 0.0000 1 609 81 81 TYR CA C 57.7000 0.0000 1 610 81 81 TYR CB C 38.5500 0.0000 1 611 81 81 TYR N N 121.5390 0.0000 1 612 82 82 ALA H H 7.8920 0.0000 1 613 82 82 ALA HA H 4.3900 0.0000 1 614 82 82 ALA HB H 1.4100 0.0000 1 615 82 82 ALA C C 176.0400 0.0000 1 616 82 82 ALA CA C 52.3000 0.0000 1 617 82 82 ALA CB C 18.9020 0.0000 1 618 82 82 ALA N N 125.2990 0.0000 1 619 83 83 TYR HA H 4.6300 0.0000 1 620 83 83 TYR HB2 H 3.3200 0.0000 1 621 83 83 TYR HB3 H 2.7500 0.0000 1 622 83 83 TYR C C 176.5900 0.0000 1 623 83 83 TYR CA C 59.2500 0.0000 1 624 83 83 TYR CB C 37.9700 0.0000 1 625 84 84 GLY H H 8.7600 0.0000 1 626 84 84 GLY CA C 46.7800 0.0000 1 627 84 84 GLY N N 108.2400 0.0000 1 628 85 85 GLU HA H 3.7700 0.0000 1 629 85 85 GLU HB3 H 2.0900 0.0000 1 630 85 85 GLU HG3 H 2.3600 0.0000 1 631 85 85 GLU C C 177.2000 0.0000 1 632 85 85 GLU CA C 58.8100 0.0000 1 633 85 85 GLU CB C 29.3700 0.0000 1 634 85 85 GLU CG C 36.6800 0.0000 1 635 86 86 ARG H H 8.5100 0.0000 1 636 86 86 ARG HA H 4.1600 0.0000 1 637 86 86 ARG CA C 57.5400 0.0000 1 638 86 86 ARG N N 116.6300 0.0000 1 639 87 87 GLY H H 7.3600 0.0000 1 640 87 87 GLY HA2 H 3.7000 0.0000 1 641 87 87 GLY C C 171.6400 0.0000 1 642 87 87 GLY CA C 44.8000 0.0000 1 643 87 87 GLY N N 104.4700 0.0000 1 644 88 88 TYR H H 8.8100 0.0000 1 645 88 88 TYR HA H 4.8500 0.0000 1 646 88 88 TYR C C 172.9900 0.0000 1 647 88 88 TYR CA C 54.9000 0.0000 1 648 88 88 TYR N N 123.2000 0.0000 1 649 90 90 GLY HA2 H 4.2600 0.0000 1 650 90 90 GLY HA3 H 3.7100 0.0000 1 651 90 90 GLY C C 173.6600 0.0000 1 652 90 90 GLY CA C 45.4700 0.0000 1 653 91 91 LEU H H 8.2980 0.0000 1 654 91 91 LEU HA H 4.6700 0.0000 1 655 91 91 LEU HB3 H 1.4400 0.0000 1 656 91 91 LEU C C 175.0000 0.0000 1 657 91 91 LEU CA C 56.6400 0.0000 1 658 91 91 LEU CB C 47.6500 0.0000 1 659 91 91 LEU N N 120.8900 0.0000 1 660 92 92 ILE H H 8.4900 0.0000 1 661 92 92 ILE CA C 55.1700 0.0000 1 662 92 92 ILE N N 117.9900 0.0000 1 663 94 94 PRO HA H 3.7600 0.0000 1 664 94 94 PRO C C 176.1160 0.0000 1 665 94 94 PRO CA C 63.8000 0.0000 1 666 94 94 PRO CB C 33.0900 0.0000 1 667 95 95 LYS H H 7.7700 0.0000 1 668 95 95 LYS HA H 2.9240 0.0000 1 669 95 95 LYS HB3 H 1.6500 0.0000 1 670 95 95 LYS HD2 H 1.0800 0.0000 1 671 95 95 LYS HE3 H 1.9800 0.0000 1 672 95 95 LYS C C 174.5660 0.0000 1 673 95 95 LYS CA C 57.8000 0.0000 1 674 95 95 LYS CB C 29.6600 0.0000 1 675 95 95 LYS CD C 26.2000 0.0000 1 676 95 95 LYS CE C 40.4700 0.0000 1 677 95 95 LYS N N 115.7880 0.0000 1 678 96 96 ALA H H 7.5880 0.0000 1 679 96 96 ALA HA H 4.3500 0.0000 1 680 96 96 ALA HB H 1.2500 0.0000 1 681 96 96 ALA C C 177.2360 0.0000 1 682 96 96 ALA CA C 52.9000 0.0000 1 683 96 96 ALA CB C 20.7000 0.0000 1 684 96 96 ALA N N 123.0470 0.0000 1 685 97 97 THR H H 8.4310 0.0000 1 686 97 97 THR HA H 4.8300 0.0000 1 687 97 97 THR HB H 3.9700 0.0000 1 688 97 97 THR C C 173.8910 0.0000 1 689 97 97 THR CA C 62.2000 0.0000 1 690 97 97 THR CB C 69.5000 0.0000 1 691 97 97 THR N N 120.4990 0.0000 1 692 98 98 LEU H H 8.9080 0.0000 1 693 98 98 LEU HA H 4.8100 0.0000 1 694 98 98 LEU C C 174.4620 0.0000 1 695 98 98 LEU CA C 53.1360 0.0000 1 696 98 98 LEU CB C 45.7460 0.0000 1 697 98 98 LEU N N 125.2560 0.0000 1 698 99 99 ASN H H 8.5850 0.0000 1 699 99 99 ASN HA H 5.4500 0.0000 1 700 99 99 ASN HB2 H 2.9200 0.0000 1 701 99 99 ASN HB3 H 2.5500 0.0000 1 702 99 99 ASN C C 174.7260 0.0000 1 703 99 99 ASN CA C 51.7000 0.0000 1 704 99 99 ASN CB C 40.8450 0.0000 1 705 99 99 ASN N N 119.7450 0.0000 1 706 100 100 PHE H H 9.4540 0.0000 1 707 100 100 PHE HA H 5.8700 0.0000 1 708 100 100 PHE HB2 H 3.1300 0.0000 1 709 100 100 PHE HB3 H 2.8600 0.0000 1 710 100 100 PHE C C 175.2800 0.0000 1 711 100 100 PHE CA C 55.9000 0.0000 1 712 100 100 PHE CB C 42.5000 0.0000 1 713 100 100 PHE N N 118.7170 0.0000 1 714 101 101 GLU H H 9.1130 0.0000 1 715 101 101 GLU HA H 5.0100 0.0000 1 716 101 101 GLU HB3 H 2.1100 0.0000 1 717 101 101 GLU HG2 H 2.2000 0.0000 1 718 101 101 GLU HG3 H 1.9100 0.0000 1 719 101 101 GLU C C 176.6470 0.0000 1 720 101 101 GLU CA C 56.3000 0.0000 1 721 101 101 GLU CB C 30.7160 0.0000 1 722 101 101 GLU CG C 37.3240 0.0000 1 723 101 101 GLU N N 125.6470 0.0000 1 724 102 102 VAL H H 9.6500 0.0000 1 725 102 102 VAL HA H 5.2000 0.0000 1 726 102 102 VAL HB H 1.7600 0.0000 1 727 102 102 VAL HG1 H 0.5900 0.0000 1 728 102 102 VAL HG2 H 1.3600 0.0000 1 729 102 102 VAL C C 173.0100 0.0000 1 730 102 102 VAL CA C 60.6000 0.0000 1 731 102 102 VAL CB C 35.2560 0.0000 1 732 102 102 VAL CG1 C 21.2400 0.0000 1 733 102 102 VAL CG2 C 24.2700 0.0000 1 734 102 102 VAL N N 127.7010 0.0000 1 735 103 103 GLU H H 8.9000 0.0000 1 736 103 103 GLU HA H 5.5020 0.0000 1 737 103 103 GLU HB3 H 1.8600 0.0000 1 738 103 103 GLU C C 175.6770 0.0000 1 739 103 103 GLU CA C 53.3000 0.0000 1 740 103 103 GLU CB C 34.0930 0.0000 1 741 103 103 GLU N N 125.7600 0.0000 1 742 104 104 LEU H H 8.4270 0.0000 1 743 104 104 LEU HA H 4.5810 0.0000 1 744 104 104 LEU C C 174.6550 0.0000 1 745 104 104 LEU CA C 54.5000 0.0000 1 746 104 104 LEU CB C 41.3900 0.0000 1 747 104 104 LEU N N 128.0030 0.0000 1 748 105 105 ILE H H 8.7060 0.0000 1 749 105 105 ILE HA H 3.9900 0.0000 1 750 105 105 ILE HB H 1.4400 0.0000 1 751 105 105 ILE HG2 H 0.7600 0.0000 1 752 105 105 ILE C C 176.1810 0.0000 1 753 105 105 ILE CA C 63.1050 0.0000 1 754 105 105 ILE CB C 38.6000 0.0000 1 755 105 105 ILE CG2 C 16.4000 0.0000 1 756 105 105 ILE N N 129.6620 0.0000 1 757 106 106 LYS H H 7.5600 0.0000 1 758 106 106 LYS HA H 4.4600 0.0000 1 759 106 106 LYS HB3 H 1.6800 0.0000 1 760 106 106 LYS HG3 H 1.3300 0.0000 1 761 106 106 LYS C C 173.2180 0.0000 1 762 106 106 LYS CA C 56.0500 0.0000 1 763 106 106 LYS CB C 36.9000 0.0000 1 764 106 106 LYS CG C 24.3600 0.0000 1 765 106 106 LYS N N 115.2730 0.0000 1 766 107 107 ILE H H 8.5560 0.0000 1 767 107 107 ILE HA H 4.3950 0.0000 1 768 107 107 ILE HB H 1.4800 0.0000 1 769 107 107 ILE HG2 H 0.9100 0.0000 1 770 107 107 ILE C C 174.3600 0.0000 1 771 107 107 ILE CA C 60.9000 0.0000 1 772 107 107 ILE CB C 39.7000 0.0000 1 773 107 107 ILE CG2 C 17.7400 0.0000 1 774 107 107 ILE N N 124.4100 0.0000 1 775 108 108 ASN H H 9.4210 0.0000 1 776 108 108 ASN HA H 4.0500 0.0000 1 777 108 108 ASN HB3 H 2.9000 0.0000 1 778 108 108 ASN C C 179.0400 0.0000 1 779 108 108 ASN CA C 56.2800 0.0000 1 780 108 108 ASN CB C 39.0000 0.0000 1 781 108 108 ASN N N 128.1620 0.0000 1 stop_ save_