data_27738 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 15N, 13C and 1H backbone resonance assignments of Human FKBP12 protein ; _BMRB_accession_number 27738 _BMRB_flat_file_name bmr27738.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" 206 "13C chemical shifts" 304 "15N chemical shifts" 99 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' 27734 'FKBP12 from the pathogenic fungi Mucor circinelloides' 27737 'FKBP12 protein from the pathogenic fungi Mucor circinelloides bound to FK506' 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 107 _Mol_residue_sequence ; GVQVETISPGDGRTFPKRGQ TCVVHYTGMLEDGKKFDSSR DRNKPFKFMLGKQEVIRGWE EGVAQMSVGQRAKLTISPDY AYGATGHPGIIPPHATLVFD VELLKLE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 VAL 3 3 GLN 4 4 VAL 5 5 GLU 6 6 THR 7 7 ILE 8 8 SER 9 9 PRO 10 10 GLY 11 11 ASP 12 12 GLY 13 13 ARG 14 14 THR 15 15 PHE 16 16 PRO 17 17 LYS 18 18 ARG 19 19 GLY 20 20 GLN 21 21 THR 22 22 CYS 23 23 VAL 24 24 VAL 25 25 HIS 26 26 TYR 27 27 THR 28 28 GLY 29 29 MET 30 30 LEU 31 31 GLU 32 32 ASP 33 33 GLY 34 34 LYS 35 35 LYS 36 36 PHE 37 37 ASP 38 38 SER 39 39 SER 40 40 ARG 41 41 ASP 42 42 ARG 43 43 ASN 44 44 LYS 45 45 PRO 46 46 PHE 47 47 LYS 48 48 PHE 49 49 MET 50 50 LEU 51 51 GLY 52 52 LYS 53 53 GLN 54 54 GLU 55 55 VAL 56 56 ILE 57 57 ARG 58 58 GLY 59 59 TRP 60 60 GLU 61 61 GLU 62 62 GLY 63 63 VAL 64 64 ALA 65 65 GLN 66 66 MET 67 67 SER 68 68 VAL 69 69 GLY 70 70 GLN 71 71 ARG 72 72 ALA 73 73 LYS 74 74 LEU 75 75 THR 76 76 ILE 77 77 SER 78 78 PRO 79 79 ASP 80 80 TYR 81 81 ALA 82 82 TYR 83 83 GLY 84 84 ALA 85 85 THR 86 86 GLY 87 87 HIS 88 88 PRO 89 89 GLY 90 90 ILE 91 91 ILE 92 92 PRO 93 93 PRO 94 94 HIS 95 95 ALA 96 96 THR 97 97 LEU 98 98 VAL 99 99 PHE 100 100 ASP 101 101 VAL 102 102 GLU 103 103 LEU 104 104 LEU 105 105 LYS 106 106 LEU 107 107 GLU 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 AAP36774.1 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 Human 9606 Eukaryota Metazoa Homo sapiens 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 0.7 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 GLY H H 8.3570 0.02 1 2 1 1 GLY HA3 H 3.0300 0.02 1 3 1 1 GLY C C 172.6650 0.3 1 4 1 1 GLY CA C 45.8000 0.3 1 5 1 1 GLY N N 111.9080 0.4 1 6 2 2 VAL H H 7.5500 0.02 1 7 2 2 VAL HA H 4.0800 0.02 1 8 2 2 VAL C C 173.4110 0.3 1 9 2 2 VAL CA C 59.8000 0.3 1 10 2 2 VAL CB C 35.0000 0.3 1 11 2 2 VAL N N 118.1200 0.4 1 12 3 3 GLN H H 8.4450 0.02 1 13 3 3 GLN HA H 4.6500 0.02 1 14 3 3 GLN C C 174.5530 0.3 1 15 3 3 GLN CA C 54.3000 0.3 1 16 3 3 GLN CB C 32.0610 0.3 1 17 3 3 GLN N N 127.3010 0.4 1 18 4 4 VAL H H 8.7770 0.02 1 19 4 4 VAL HA H 4.4900 0.02 1 20 4 4 VAL C C 175.4180 0.3 1 21 4 4 VAL CA C 62.0000 0.3 1 22 4 4 VAL CB C 33.6640 0.3 1 23 4 4 VAL N N 125.3890 0.4 1 24 5 5 GLU H H 8.9670 0.02 1 25 5 5 GLU HA H 4.7700 0.02 1 26 5 5 GLU C C 175.7620 0.3 1 27 5 5 GLU CA C 54.4000 0.3 1 28 5 5 GLU CB C 33.0000 0.3 1 29 5 5 GLU N N 128.6920 0.4 1 30 6 6 THR H H 9.1290 0.02 1 31 6 6 THR HA H 3.8700 0.02 1 32 6 6 THR C C 173.6640 0.3 1 33 6 6 THR CA C 66.7000 0.3 1 34 6 6 THR CB C 69.2000 0.3 1 35 6 6 THR N N 124.3290 0.4 1 36 7 7 ILE H H 9.2960 0.02 1 37 7 7 ILE HA H 4.0500 0.02 1 38 7 7 ILE C C 175.7660 0.3 1 39 7 7 ILE CA C 63.3000 0.3 1 40 7 7 ILE CB C 40.1000 0.3 1 41 7 7 ILE N N 129.5420 0.4 1 42 8 8 SER H H 8.2570 0.02 1 43 8 8 SER HA H 4.9600 0.02 1 44 8 8 SER C C 171.9100 0.3 1 45 8 8 SER CA C 55.6140 0.3 1 46 8 8 SER CB C 64.6000 0.3 1 47 8 8 SER N N 114.7610 0.4 1 48 9 9 PRO HA H 4.3100 0.02 1 49 9 9 PRO C C 177.6410 0.3 1 50 9 9 PRO CA C 63.6000 0.3 1 51 9 9 PRO CB C 33.2000 0.3 1 52 10 10 GLY H H 8.4320 0.02 1 53 10 10 GLY HA3 H 3.5000 0.02 1 54 10 10 GLY C C 174.1960 0.3 1 55 10 10 GLY CA C 44.2000 0.3 1 56 10 10 GLY N N 107.9220 0.4 1 57 11 11 ASP H H 7.9910 0.02 1 58 11 11 ASP HA H 4.2700 0.02 1 59 11 11 ASP C C 178.3010 0.3 1 60 11 11 ASP CA C 54.6000 0.3 1 61 11 11 ASP CB C 39.7000 0.3 1 62 11 11 ASP N N 118.8580 0.4 1 63 12 12 GLY H H 8.6820 0.02 1 64 12 12 GLY HA3 H 3.9900 0.02 1 65 12 12 GLY C C 173.2470 0.3 1 66 12 12 GLY CA C 46.0000 0.3 1 67 12 12 GLY N N 108.2490 0.4 1 68 13 13 ARG H H 8.4850 0.02 1 69 13 13 ARG HA H 4.6900 0.02 1 70 13 13 ARG C C 175.0110 0.3 1 71 13 13 ARG CA C 56.8000 0.3 1 72 13 13 ARG CB C 34.7000 0.3 1 73 13 13 ARG N N 117.6400 0.4 1 74 14 14 THR H H 10.1430 0.02 1 75 14 14 THR HA H 4.1800 0.02 1 76 14 14 THR C C 172.2960 0.3 1 77 14 14 THR CA C 62.0000 0.3 1 78 14 14 THR CB C 66.7000 0.3 1 79 14 14 THR N N 125.3290 0.4 1 80 15 15 PHE H H 8.0810 0.02 1 81 15 15 PHE HA H 5.2100 0.02 1 82 15 15 PHE C C 174.4260 0.3 1 83 15 15 PHE CA C 54.5250 0.3 1 84 15 15 PHE CB C 40.2000 0.3 1 85 15 15 PHE N N 124.8600 0.4 1 86 16 16 PRO HA H 4.3200 0.02 1 87 16 16 PRO C C 175.4470 0.3 1 88 16 16 PRO CA C 63.1000 0.3 1 89 16 16 PRO CB C 33.8810 0.3 1 90 17 17 LYS H H 8.4590 0.02 1 91 17 17 LYS HA H 4.5800 0.02 1 92 17 17 LYS C C 176.0460 0.3 1 93 17 17 LYS CA C 53.5000 0.3 1 94 17 17 LYS CB C 35.2000 0.3 1 95 17 17 LYS N N 121.6550 0.4 1 96 18 18 ARG H H 8.4200 0.02 1 97 18 18 ARG HA H 3.6000 0.02 1 98 18 18 ARG C C 177.3690 0.3 1 99 18 18 ARG CA C 58.8000 0.3 1 100 18 18 ARG CB C 30.1000 0.3 1 101 18 18 ARG N N 120.5000 0.4 1 102 19 19 GLY H H 8.6430 0.02 1 103 19 19 GLY HA3 H 4.3400 0.02 1 104 19 19 GLY C C 174.2090 0.3 1 105 19 19 GLY CA C 45.0000 0.3 1 106 19 19 GLY N N 112.8680 0.4 1 107 20 20 GLN H H 8.0570 0.02 1 108 20 20 GLN HA H 4.4700 0.02 1 109 20 20 GLN C C 174.9730 0.3 1 110 20 20 GLN CA C 56.3000 0.3 1 111 20 20 GLN CB C 31.2000 0.3 1 112 20 20 GLN N N 118.6980 0.4 1 113 21 21 THR H H 8.7080 0.02 1 114 21 21 THR HA H 4.4400 0.02 1 115 21 21 THR C C 173.7830 0.3 1 116 21 21 THR CA C 63.1000 0.3 1 117 21 21 THR CB C 69.1000 0.3 1 118 21 21 THR N N 119.6860 0.4 1 119 22 22 CYS H H 8.7820 0.02 1 120 22 22 CYS HA H 4.2400 0.02 1 121 22 22 CYS C C 172.4310 0.3 1 122 22 22 CYS CA C 58.0000 0.3 1 123 22 22 CYS CB C 29.1000 0.3 1 124 22 22 CYS N N 125.9590 0.4 1 125 23 23 VAL H H 7.9430 0.02 1 126 23 23 VAL HA H 4.5800 0.02 1 127 23 23 VAL C C 175.9000 0.3 1 128 23 23 VAL CA C 61.5000 0.3 1 129 23 23 VAL CB C 31.7000 0.3 1 130 23 23 VAL N N 123.3950 0.4 1 131 24 24 VAL H H 9.5590 0.02 1 132 24 24 VAL HA H 5.8400 0.02 1 133 24 24 VAL C C 175.5400 0.3 1 134 24 24 VAL CA C 57.9000 0.3 1 135 24 24 VAL CB C 36.2000 0.3 1 136 24 24 VAL N N 118.0220 0.4 1 137 25 25 HIS H H 8.5090 0.02 1 138 25 25 HIS HA H 5.8400 0.02 1 139 25 25 HIS C C 176.6770 0.3 1 140 25 25 HIS CA C 54.5000 0.3 1 141 25 25 HIS CB C 35.8000 0.3 1 142 25 25 HIS N N 118.7030 0.4 1 143 26 26 TYR H H 9.8920 0.02 1 144 26 26 TYR HA H 6.4400 0.02 1 145 26 26 TYR C C 173.8130 0.3 1 146 26 26 TYR CA C 55.9000 0.3 1 147 26 26 TYR CB C 44.7000 0.3 1 148 26 26 TYR N N 118.5630 0.4 1 149 27 27 THR H H 8.6580 0.02 1 150 27 27 THR HA H 4.5100 0.02 1 151 27 27 THR C C 172.7700 0.3 1 152 27 27 THR CA C 63.0000 0.3 1 153 27 27 THR CB C 72.6000 0.3 1 154 27 27 THR N N 116.7870 0.4 1 155 28 28 GLY H H 9.2200 0.02 1 156 28 28 GLY C C 171.0200 0.3 1 157 28 28 GLY CA C 45.5000 0.3 1 158 28 28 GLY N N 115.1820 0.02 1 159 29 29 MET H H 9.1250 0.3 1 160 29 29 MET HA H 5.2300 0.02 1 161 29 29 MET C C 175.5010 0.3 1 162 29 29 MET CA C 54.2000 0.3 1 163 29 29 MET N N 125.5240 0.4 1 164 30 30 LEU H H 8.4180 0.02 1 165 30 30 LEU HA H 4.7400 0.02 1 166 30 30 LEU C C 179.2770 0.3 1 167 30 30 LEU CA C 54.2000 0.3 1 168 30 30 LEU CB C 41.9000 0.3 1 169 30 30 LEU N N 119.0180 0.4 1 170 31 31 GLU H H 9.0070 0.02 1 171 31 31 GLU HA H 3.7800 0.02 1 172 31 31 GLU C C 176.5950 0.3 1 173 31 31 GLU CA C 59.8000 0.3 1 174 31 31 GLU CB C 30.2000 0.3 1 175 31 31 GLU N N 120.6300 0.4 1 176 32 32 ASP H H 7.7790 0.02 1 177 32 32 ASP HA H 4.4000 0.02 1 178 32 32 ASP C C 177.1790 0.3 1 179 32 32 ASP CA C 53.6000 0.3 1 180 32 32 ASP CB C 40.3000 0.3 1 181 32 32 ASP N N 115.4250 0.4 1 182 33 33 GLY H H 8.1540 0.02 1 183 33 33 GLY HA2 H 4.2600 0.02 1 184 33 33 GLY HA3 H 3.6300 0.02 1 185 33 33 GLY C C 174.2450 0.3 1 186 33 33 GLY CA C 44.9000 0.3 1 187 33 33 GLY N N 108.4820 0.4 1 188 34 34 LYS H H 7.7980 0.02 1 189 34 34 LYS HA H 4.0900 0.02 1 190 34 34 LYS C C 176.3000 0.3 1 191 34 34 LYS CA C 57.3000 0.3 1 192 34 34 LYS CB C 33.0000 0.3 1 193 34 34 LYS N N 121.7620 0.4 1 194 35 35 LYS H H 8.5050 0.02 1 195 35 35 LYS HA H 4.4600 0.02 1 196 35 35 LYS C C 176.6830 0.3 1 197 35 35 LYS CA C 56.7000 0.3 1 198 35 35 LYS CB C 33.3390 0.3 1 199 35 35 LYS N N 127.5250 0.4 1 200 36 36 PHE H H 8.4620 0.02 1 201 36 36 PHE HA H 5.0900 0.02 1 202 36 36 PHE C C 174.4690 0.3 1 203 36 36 PHE CA C 56.3000 0.3 1 204 36 36 PHE CB C 41.5000 0.3 1 205 36 36 PHE N N 120.9120 0.4 1 206 37 37 ASP H H 6.7690 0.02 1 207 37 37 ASP HA H 4.8100 0.02 1 208 37 37 ASP C C 174.7760 0.3 1 209 37 37 ASP CA C 54.7000 0.3 1 210 37 37 ASP CB C 44.9000 0.3 1 211 37 37 ASP N N 118.8550 0.4 1 212 38 38 SER H H 8.1660 0.02 1 213 38 38 SER HA H 4.6000 0.02 1 214 38 38 SER C C 174.9400 0.3 1 215 38 38 SER CA C 57.0000 0.3 1 216 38 38 SER CB C 65.0000 0.3 1 217 38 38 SER N N 118.3130 0.4 1 218 39 39 SER H H 7.9130 0.02 1 219 39 39 SER HA H 4.1200 0.02 1 220 39 39 SER C C 177.0260 0.3 1 221 39 39 SER CA C 61.6000 0.3 1 222 39 39 SER CB C 62.2000 0.3 1 223 39 39 SER N N 124.6030 0.4 1 224 40 40 ARG H H 7.5590 0.02 1 225 40 40 ARG HA H 3.5800 0.02 1 226 40 40 ARG C C 179.7860 0.3 1 227 40 40 ARG CA C 59.0000 0.3 1 228 40 40 ARG CB C 29.3050 0.3 1 229 40 40 ARG N N 124.0610 0.4 1 230 41 41 ASP H H 7.1500 0.02 1 231 41 41 ASP HA H 4.2800 0.02 1 232 41 41 ASP C C 176.8440 0.3 1 233 41 41 ASP CA C 56.4960 0.3 1 234 41 41 ASP CB C 40.5000 0.3 1 235 41 41 ASP N N 118.5780 0.4 1 236 42 42 ARG H H 6.8620 0.02 1 237 42 42 ARG HA H 4.4000 0.02 1 238 42 42 ARG C C 175.4700 0.3 1 239 42 42 ARG CA C 56.2000 0.3 1 240 42 42 ARG CB C 31.6000 0.3 1 241 42 42 ARG N N 115.1000 0.4 1 242 43 43 ASN H H 7.7690 0.02 1 243 43 43 ASN HA H 4.3900 0.02 1 244 43 43 ASN C C 174.0870 0.3 1 245 43 43 ASN CA C 54.1730 0.3 1 246 43 43 ASN CB C 38.0200 0.3 1 247 43 43 ASN N N 115.5680 0.4 1 248 44 44 LYS H H 7.3400 0.02 1 249 44 44 LYS HA H 4.8900 0.02 1 250 44 44 LYS C C 172.3910 0.3 1 251 44 44 LYS CA C 53.7000 0.3 1 252 44 44 LYS CB C 35.8680 0.3 1 253 44 44 LYS N N 115.7000 0.4 1 254 45 45 PRO HA H 3.8900 0.02 1 255 45 45 PRO C C 174.2610 0.3 1 256 45 45 PRO CA C 63.0510 0.3 1 257 45 45 PRO CB C 32.9000 0.3 1 258 46 46 PHE H H 9.1460 0.02 1 259 46 46 PHE HA H 4.9300 0.02 1 260 46 46 PHE C C 172.9760 0.3 1 261 46 46 PHE CA C 56.8000 0.3 1 262 46 46 PHE CB C 43.5000 0.3 1 263 46 46 PHE N N 124.3300 0.4 1 264 47 47 LYS H H 7.3760 0.02 1 265 47 47 LYS HA H 5.5500 0.02 1 266 47 47 LYS C C 174.7540 0.3 1 267 47 47 LYS CA C 54.2000 0.3 1 268 47 47 LYS CB C 35.8000 0.3 1 269 47 47 LYS N N 124.4410 0.4 1 270 48 48 PHE H H 7.9430 0.02 1 271 48 48 PHE HA H 4.6800 0.02 1 272 48 48 PHE C C 171.6960 0.3 1 273 48 48 PHE CA C 55.7000 0.3 1 274 48 48 PHE CB C 41.9000 0.3 1 275 48 48 PHE N N 115.4550 0.4 1 276 49 49 MET H H 9.1210 0.02 1 277 49 49 MET HA H 4.6800 0.02 1 278 49 49 MET C C 176.4720 0.3 1 279 49 49 MET CA C 54.4000 0.3 1 280 49 49 MET CB C 34.1000 0.3 1 281 49 49 MET N N 122.8520 0.4 1 282 50 50 LEU H H 8.5730 0.02 1 283 50 50 LEU HA H 4.1900 0.02 1 284 50 50 LEU C C 177.7860 0.3 1 285 50 50 LEU CA C 57.2000 0.3 1 286 50 50 LEU CB C 42.1000 0.3 1 287 50 50 LEU N N 131.4400 0.4 1 288 51 51 GLY H H 9.9530 0.02 1 289 51 51 GLY HA2 H 4.3100 0.02 1 290 51 51 GLY HA3 H 3.8200 0.02 1 291 51 51 GLY C C 174.5290 0.3 1 292 51 51 GLY CA C 45.5000 0.3 1 293 51 51 GLY N N 118.3500 0.4 1 294 52 52 LYS H H 7.5050 0.02 1 295 52 52 LYS HA H 4.4300 0.02 1 296 52 52 LYS C C 175.4160 0.3 1 297 52 52 LYS CA C 54.8000 0.3 1 298 52 52 LYS CB C 33.6000 0.3 1 299 52 52 LYS N N 119.1380 0.4 1 300 53 53 GLN H H 9.0110 0.02 1 301 53 53 GLN HA H 3.9400 0.02 1 302 53 53 GLN C C 176.0490 0.3 1 303 53 53 GLN CA C 57.2000 0.3 1 304 53 53 GLN CB C 26.5000 0.3 1 305 53 53 GLN N N 116.9620 0.4 1 306 54 54 GLU H H 9.3500 0.02 1 307 54 54 GLU HA H 4.1900 0.02 1 308 54 54 GLU C C 176.2590 0.3 1 309 54 54 GLU CA C 57.4000 0.3 1 310 54 54 GLU CB C 31.4000 0.3 1 311 54 54 GLU N N 117.4510 0.4 1 312 55 55 VAL H H 6.7790 0.02 1 313 55 55 VAL HA H 4.2900 0.02 1 314 55 55 VAL C C 175.2590 0.3 1 315 55 55 VAL CA C 57.6060 0.3 1 316 55 55 VAL CB C 36.1200 0.3 1 317 55 55 VAL N N 108.3960 0.4 1 318 56 56 ILE H H 7.3890 0.02 1 319 56 56 ILE HA H 3.8300 0.02 1 320 56 56 ILE C C 177.3320 0.3 1 321 56 56 ILE CA C 62.0000 0.3 1 322 56 56 ILE CB C 38.7000 0.3 1 323 56 56 ILE N N 111.7100 0.4 1 324 57 57 ARG H H 8.5970 0.02 1 325 57 57 ARG HA H 4.0500 0.02 1 326 57 57 ARG C C 179.4270 0.3 1 327 57 57 ARG CA C 59.9000 0.3 1 328 57 57 ARG CB C 31.0000 0.3 1 329 57 57 ARG N N 124.5640 0.4 1 330 58 58 GLY H H 9.6290 0.02 1 331 58 58 GLY HA3 H 3.8900 0.02 1 332 58 58 GLY C C 175.2840 0.3 1 333 58 58 GLY CA C 47.7000 0.3 1 334 58 58 GLY N N 101.8880 0.4 1 335 59 59 TRP H H 7.4810 0.02 1 336 59 59 TRP HA H 4.2000 0.02 1 337 59 59 TRP C C 177.4840 0.3 1 338 59 59 TRP CA C 59.7000 0.3 1 339 59 59 TRP CB C 29.4000 0.3 1 340 59 59 TRP N N 119.8480 0.4 1 341 60 60 GLU H H 7.2530 0.02 1 342 60 60 GLU HA H 3.8800 0.02 1 343 60 60 GLU C C 178.4040 0.3 1 344 60 60 GLU CA C 61.0000 0.3 1 345 60 60 GLU CB C 29.7000 0.3 1 346 60 60 GLU N N 118.3920 0.4 1 347 61 61 GLU H H 8.3480 0.02 1 348 61 61 GLU HA H 4.1300 0.02 1 349 61 61 GLU C C 179.3130 0.3 1 350 61 61 GLU CA C 58.6000 0.3 1 351 61 61 GLU CB C 30.2000 0.3 1 352 61 61 GLU N N 113.8020 0.4 1 353 62 62 GLY H H 7.8750 0.02 1 354 62 62 GLY HA2 H 3.6600 0.02 2 355 62 62 GLY HA3 H 3.6600 0.02 1 356 62 62 GLY C C 174.5660 0.3 1 357 62 62 GLY CA C 47.2000 0.3 1 358 62 62 GLY N N 106.9630 0.4 1 359 63 63 VAL H H 8.6580 0.02 1 360 63 63 VAL HA H 3.8650 0.02 1 361 63 63 VAL C C 177.3600 0.3 1 362 63 63 VAL CA C 65.4000 0.3 1 363 63 63 VAL CB C 31.4000 0.3 1 364 63 63 VAL N N 120.6650 0.4 1 365 64 64 ALA H H 7.0700 0.02 1 366 64 64 ALA HA H 3.9640 0.02 1 367 64 64 ALA C C 177.7920 0.3 1 368 64 64 ALA CA C 54.5000 0.3 1 369 64 64 ALA CB C 19.0000 0.3 1 370 64 64 ALA N N 117.0390 0.4 1 371 65 65 GLN H H 7.0940 0.02 1 372 65 65 GLN HA H 4.3300 0.02 1 373 65 65 GLN C C 175.5600 0.3 1 374 65 65 GLN CA C 55.5000 0.3 1 375 65 65 GLN CB C 30.4000 0.3 1 376 65 65 GLN N N 112.2260 0.4 1 377 66 66 MET H H 7.9210 0.02 1 378 66 66 MET HA H 4.7700 0.02 1 379 66 66 MET C C 172.4440 0.3 1 380 66 66 MET CA C 55.1000 0.3 1 381 66 66 MET CB C 35.9000 0.3 1 382 66 66 MET N N 122.4740 0.4 1 383 67 67 SER H H 8.1400 0.02 1 384 67 67 SER HA H 4.8100 0.02 1 385 67 67 SER C C 176.2730 0.3 1 386 67 67 SER CA C 54.4000 0.3 1 387 67 67 SER CB C 66.2000 0.3 1 388 67 67 SER N N 107.5690 0.4 1 389 68 68 VAL H H 7.6030 0.02 1 390 68 68 VAL HA H 3.0800 0.02 1 391 68 68 VAL C C 176.4080 0.3 1 392 68 68 VAL CA C 67.1000 0.3 1 393 68 68 VAL CB C 31.9000 0.3 1 394 68 68 VAL N N 119.1920 0.4 1 395 69 69 GLY H H 8.8020 0.02 1 396 69 69 GLY HA2 H 4.4100 0.02 1 397 69 69 GLY HA3 H 3.8100 0.02 1 398 69 69 GLY C C 173.8760 0.3 1 399 69 69 GLY CA C 44.4000 0.3 1 400 69 69 GLY N N 116.8930 0.4 1 401 70 70 GLN H H 8.5620 0.02 1 402 70 70 GLN HA H 4.0200 0.02 1 403 70 70 GLN C C 173.5900 0.3 1 404 70 70 GLN CA C 55.8000 0.3 1 405 70 70 GLN CB C 30.9000 0.3 1 406 70 70 GLN N N 123.2160 0.4 1 407 71 71 ARG H H 8.7510 0.02 1 408 71 71 ARG HA H 5.6500 0.02 1 409 71 71 ARG C C 175.5520 0.3 1 410 71 71 ARG CA C 53.9000 0.3 1 411 71 71 ARG CB C 34.1000 0.3 1 412 71 71 ARG N N 124.5990 0.4 1 413 72 72 ALA H H 9.8830 0.02 1 414 72 72 ALA HA H 5.0900 0.02 1 415 72 72 ALA C C 173.0690 0.3 1 416 72 72 ALA CA C 51.1000 0.3 1 417 72 72 ALA CB C 23.9000 0.3 1 418 72 72 ALA N N 131.0300 0.4 1 419 73 73 LYS H H 9.1650 0.02 1 420 73 73 LYS HA H 5.2200 0.02 1 421 73 73 LYS C C 176.0500 0.3 1 422 73 73 LYS CA C 54.7000 0.3 1 423 73 73 LYS CB C 34.7000 0.3 1 424 73 73 LYS N N 120.7340 0.4 1 425 74 74 LEU H H 9.9350 0.02 1 426 74 74 LEU HA H 5.4600 0.02 1 427 74 74 LEU C C 176.1150 0.3 1 428 74 74 LEU CA C 53.3000 0.3 1 429 74 74 LEU CB C 44.1000 0.3 1 430 74 74 LEU N N 130.3250 0.4 1 431 75 75 THR H H 8.8380 0.02 1 432 75 75 THR HA H 5.0400 0.02 1 433 75 75 THR C C 175.1300 0.3 1 434 75 75 THR CA C 63.3000 0.3 1 435 75 75 THR CB C 69.1000 0.3 1 436 75 75 THR N N 121.7120 0.4 1 437 76 76 ILE H H 9.8460 0.02 1 438 76 76 ILE HA H 4.6800 0.02 1 439 76 76 ILE C C 173.9730 0.3 1 440 76 76 ILE CA C 60.9660 0.3 1 441 76 76 ILE CB C 41.7990 0.3 1 442 76 76 ILE N N 130.2620 0.4 1 443 77 77 SER H H 8.6150 0.02 1 444 77 77 SER HA H 4.7100 0.02 1 445 77 77 SER C C 173.9860 0.3 1 446 77 77 SER CA C 57.8270 0.3 1 447 77 77 SER CB C 63.0460 0.3 1 448 77 77 SER N N 123.4330 0.4 1 449 78 78 PRO HA H 4.4500 0.02 1 450 78 78 PRO C C 180.0180 0.3 1 451 78 78 PRO CA C 65.9000 0.3 1 452 78 78 PRO CB C 31.3000 0.3 1 453 79 79 ASP H H 8.7960 0.02 1 454 79 79 ASP HA H 4.3700 0.02 1 455 79 79 ASP C C 176.7340 0.3 1 456 79 79 ASP CA C 56.1000 0.3 1 457 79 79 ASP CB C 39.6000 0.3 1 458 79 79 ASP N N 115.7430 0.4 1 459 80 80 TYR H H 8.0430 0.02 1 460 80 80 TYR HA H 4.3700 0.02 1 461 80 80 TYR C C 173.3250 0.3 1 462 80 80 TYR CA C 57.7000 0.3 1 463 80 80 TYR CB C 39.3000 0.3 1 464 80 80 TYR N N 120.9990 0.4 1 465 81 81 ALA H H 7.7380 0.02 1 466 81 81 ALA HA H 4.3800 0.02 1 467 81 81 ALA C C 175.9060 0.3 1 468 81 81 ALA CA C 51.7000 0.3 1 469 81 81 ALA CB C 19.5000 0.3 1 470 81 81 ALA N N 125.4570 0.4 1 471 82 82 TYR H H 9.2970 0.02 1 472 82 82 TYR HA H 4.5900 0.02 1 473 82 82 TYR C C 176.5950 0.3 1 474 82 82 TYR CA C 58.9650 0.3 1 475 82 82 TYR CB C 38.0760 0.3 1 476 82 82 TYR N N 121.9740 0.4 1 477 83 83 GLY H H 8.4750 0.02 1 478 83 83 GLY C C 175.1850 0.3 1 479 83 83 GLY CA C 46.8420 0.3 1 480 83 83 GLY N N 108.3350 0.4 1 481 84 84 ALA HA H 3.3300 0.02 1 482 84 84 ALA C C 177.3720 0.3 1 483 84 84 ALA CA C 53.7000 0.3 1 484 84 84 ALA CB C 19.5000 0.3 1 485 85 85 THR H H 7.9700 0.02 1 486 85 85 THR HA H 4.0300 0.02 1 487 85 85 THR C C 177.0730 0.3 1 488 85 85 THR CA C 64.0340 0.3 1 489 85 85 THR CB C 69.6000 0.3 1 490 85 85 THR N N 109.2950 0.4 1 491 86 86 GLY H H 7.3490 0.02 1 492 86 86 GLY C C 171.9000 0.3 1 493 86 86 GLY CA C 45.1480 0.3 1 494 86 86 GLY N N 106.9710 0.4 1 495 87 87 HIS H H 8.7570 0.02 1 496 87 87 HIS HA H 4.9700 0.02 1 497 87 87 HIS C C 172.2300 0.3 1 498 87 87 HIS CA C 52.7290 0.3 1 499 87 87 HIS CB C 32.4750 0.3 1 500 87 87 HIS N N 121.1000 0.4 1 501 88 88 PRO HA H 4.1300 0.02 1 502 88 88 PRO C C 176.2880 0.3 1 503 88 88 PRO CA C 65.0690 0.3 1 504 88 88 PRO CB C 31.5860 0.3 1 505 89 89 GLY H H 8.5590 0.02 1 506 89 89 GLY HA3 H 3.5900 0.02 1 507 89 89 GLY C C 173.9490 0.3 1 508 89 89 GLY CA C 45.3000 0.3 1 509 89 89 GLY N N 113.5330 0.4 1 510 90 90 ILE H H 8.0320 0.02 1 511 90 90 ILE HA H 4.2400 0.02 1 512 90 90 ILE C C 174.4170 0.3 1 513 90 90 ILE CA C 62.8000 0.3 1 514 90 90 ILE CB C 41.9000 0.3 1 515 90 90 ILE N N 118.0380 0.4 1 516 91 91 ILE H H 8.1440 0.02 1 517 91 91 ILE HA H 4.4600 0.02 1 518 91 91 ILE C C 174.3090 0.3 1 519 91 91 ILE CA C 56.6140 0.3 1 520 91 91 ILE CB C 41.1000 0.3 1 521 91 91 ILE N N 119.5360 0.4 1 522 93 93 PRO HA H 3.6300 0.02 1 523 93 93 PRO C C 175.8430 0.3 1 524 93 93 PRO CA C 63.6530 0.3 1 525 93 93 PRO CB C 33.5800 0.3 1 526 94 94 HIS H H 7.9150 0.02 1 527 94 94 HIS HA H 3.8100 0.02 1 528 94 94 HIS C C 173.5230 0.3 1 529 94 94 HIS CA C 56.9120 0.3 1 530 94 94 HIS CB C 27.9420 0.3 1 531 94 94 HIS N N 115.5680 0.4 1 532 95 95 ALA H H 7.7000 0.02 1 533 95 95 ALA HA H 4.4400 0.02 1 534 95 95 ALA C C 177.2260 0.3 1 535 95 95 ALA CA C 52.7000 0.3 1 536 95 95 ALA CB C 20.9000 0.3 1 537 95 95 ALA N N 121.9000 0.4 1 538 96 96 THR H H 8.4150 0.02 1 539 96 96 THR HA H 4.6300 0.02 1 540 96 96 THR C C 173.7420 0.3 1 541 96 96 THR CA C 63.7000 0.3 1 542 96 96 THR CB C 70.0000 0.3 1 543 96 96 THR N N 122.8400 0.4 1 544 97 97 LEU H H 8.6770 0.02 1 545 97 97 LEU HA H 5.0800 0.02 1 546 97 97 LEU C C 174.9640 0.3 1 547 97 97 LEU CA C 52.9000 0.3 1 548 97 97 LEU CB C 46.7000 0.3 1 549 97 97 LEU N N 124.8330 0.4 1 550 98 98 VAL H H 8.6540 0.02 1 551 98 98 VAL HA H 5.1900 0.02 1 552 98 98 VAL C C 175.1710 0.3 1 553 98 98 VAL CA C 60.7000 0.3 1 554 98 98 VAL CB C 34.7000 0.3 1 555 98 98 VAL N N 121.0720 0.4 1 556 99 99 PHE H H 9.6580 0.02 1 557 99 99 PHE HA H 5.7500 0.02 1 558 99 99 PHE C C 174.2730 0.3 1 559 99 99 PHE CA C 55.2000 0.3 1 560 99 99 PHE CB C 43.7000 0.3 1 561 99 99 PHE N N 123.4890 0.4 1 562 100 100 ASP H H 8.7200 0.02 1 563 100 100 ASP HA H 5.1300 0.02 1 564 100 100 ASP C C 176.8560 0.3 1 565 100 100 ASP CA C 52.8000 0.3 1 566 100 100 ASP CB C 42.6000 0.3 1 567 100 100 ASP N N 124.3810 0.4 1 568 101 101 VAL H H 9.4610 0.02 1 569 101 101 VAL HA H 4.9680 0.02 1 570 101 101 VAL C C 172.5940 0.3 1 571 101 101 VAL CA C 61.1000 0.3 1 572 101 101 VAL CB C 35.8000 0.3 1 573 101 101 VAL N N 126.2880 0.4 1 574 102 102 GLU H H 9.2300 0.02 1 575 102 102 GLU HA H 5.3700 0.02 1 576 102 102 GLU C C 175.1530 0.3 1 577 102 102 GLU CA C 54.0000 0.3 1 578 102 102 GLU CB C 34.1000 0.3 1 579 102 102 GLU N N 128.3540 0.4 1 580 103 103 LEU H H 8.5650 0.02 1 581 103 103 LEU HA H 4.6500 0.02 1 582 103 103 LEU C C 174.2270 0.3 1 583 103 103 LEU CA C 54.3000 0.3 1 584 103 103 LEU CB C 41.8000 0.3 1 585 103 103 LEU N N 128.2690 0.4 1 586 104 104 LEU H H 8.9700 0.02 1 587 104 104 LEU HA H 4.1500 0.02 1 588 104 104 LEU C C 177.9090 0.3 1 589 104 104 LEU CA C 57.3000 0.3 1 590 104 104 LEU CB C 43.2000 0.3 1 591 104 104 LEU N N 128.7260 0.4 1 592 105 105 LYS H H 7.5840 0.02 1 593 105 105 LYS HA H 4.3000 0.02 1 594 105 105 LYS C C 172.1870 0.3 1 595 105 105 LYS CA C 55.5000 0.3 1 596 105 105 LYS CB C 35.8000 0.3 1 597 105 105 LYS N N 112.1490 0.4 1 598 106 106 LEU H H 8.1610 0.02 1 599 106 106 LEU HA H 5.2000 0.02 1 600 106 106 LEU C C 176.0050 0.3 1 601 106 106 LEU CA C 53.1000 0.3 1 602 106 106 LEU CB C 44.7000 0.3 1 603 106 106 LEU N N 120.4980 0.4 1 604 107 107 GLU H H 8.9230 0.02 1 605 107 107 GLU HA H 4.2700 0.02 1 606 107 107 GLU C C 180.6070 0.3 1 607 107 107 GLU CA C 56.6190 0.3 1 608 107 107 GLU CB C 33.0050 0.3 1 609 107 107 GLU N N 126.9130 0.4 1 stop_ save_