data_19324 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Human FKBP12.6-Minor Form ; _BMRB_accession_number 19324 _BMRB_flat_file_name bmr19324.str _Entry_type original _Submission_date 2013-06-26 _Accession_date 2013-06-26 _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 Mustafi Sourajit Mitra . 2 Chen Hui . . 3 Li Hongmin . . 4 LeMaster David M. . 5 Hernandez Griselda . . 6 Li Zhong . . 7 Heroux Annie . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 217 "13C chemical shifts" 307 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-08-06 update author 'update assignments' 2014-02-13 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16931 'Partial list of chemical shifts for Human FKBP12' 19240 'list of chemical shifts for Human FKBP12-major form' 19241 'list of chemical shifts for Human FKBP12-minor form' 19323 'List of backbone chemical shifts for Human FKBP12.6-major form' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Analysing the visible conformational substates of the FK506-binding protein FKBP12.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23688288 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mustafi Sourajit M. . 2 Chen Hui . . 3 Li Hongmin . . 4 Lemaster David M. . 5 Hernandez Griselda . . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_name_full 'The Biochemical journal' _Journal_volume 453 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 371 _Page_last 380 _Year 2013 _Details . loop_ _Keyword 'conformational dynamics' FKBP12.6 NMR 'slow exchange' 'X-ray structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FKBP12.6 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FKBP12.6 $FKBP12.6 stop_ _System_molecular_weight 11657.3 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FKBP12.6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FKBP12.6 _Molecular_mass 11657.3 _Mol_thiol_state 'all free' loop_ _Biological_function 'Immunophilin,Ryanodine binding' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; GVEIETISPGDGRTFPKKGQ TCVVHYTGMLQNGKKFDSSR DRNKPFKFRIGKQEVIKGFE EGAAQMSLGQRAKLTCTPDV AYGATGHPGVIPPNATLIFD VELLNLE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 GLU 4 ILE 5 GLU 6 THR 7 ILE 8 SER 9 PRO 10 GLY 11 ASP 12 GLY 13 ARG 14 THR 15 PHE 16 PRO 17 LYS 18 LYS 19 GLY 20 GLN 21 THR 22 CYS 23 VAL 24 VAL 25 HIS 26 TYR 27 THR 28 GLY 29 MET 30 LEU 31 GLN 32 ASN 33 GLY 34 LYS 35 LYS 36 PHE 37 ASP 38 SER 39 SER 40 ARG 41 ASP 42 ARG 43 ASN 44 LYS 45 PRO 46 PHE 47 LYS 48 PHE 49 ARG 50 ILE 51 GLY 52 LYS 53 GLN 54 GLU 55 VAL 56 ILE 57 LYS 58 GLY 59 PHE 60 GLU 61 GLU 62 GLY 63 ALA 64 ALA 65 GLN 66 MET 67 SER 68 LEU 69 GLY 70 GLN 71 ARG 72 ALA 73 LYS 74 LEU 75 THR 76 CYS 77 THR 78 PRO 79 ASP 80 VAL 81 ALA 82 TYR 83 GLY 84 ALA 85 THR 86 GLY 87 HIS 88 PRO 89 GLY 90 VAL 91 ILE 92 PRO 93 PRO 94 ASN 95 ALA 96 THR 97 LEU 98 ILE 99 PHE 100 ASP 101 VAL 102 GLU 103 LEU 104 LEU 105 ASN 106 LEU 107 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 19323 FKBP12.6 100.00 107 100.00 100.00 4.01e-72 PDB 1C9H "Crystal Structure Of Fkbp12.6 In Complex With Rapamycin" 100.00 107 100.00 100.00 4.01e-72 PDB 3J8E "Cryo-em Structure Of Ryanodine Receptor/calstabin-2 Complex" 100.00 108 100.00 100.00 3.48e-72 PDB 4C02 "Crystal Structure Of Human Acvr1 (alk2) In Complex With Fkbp12.6 And Dorsomorphin" 100.00 108 100.00 100.00 3.48e-72 PDB 4IQ2 "P21 Crystal Form Of Fkbp12.6" 100.00 107 98.13 98.13 5.69e-70 PDB 4IQC "P3121 Crystal Form Of Fkbp12.6" 100.00 107 98.13 98.13 5.69e-70 DBJ BAA07232 "hFKBP12-like protein [Homo sapiens]" 100.00 108 100.00 100.00 3.48e-72 DBJ BAA13154 "FK506-binding protein 12.6 [Rattus norvegicus]" 100.00 108 99.07 99.07 2.13e-71 DBJ BAB23879 "unnamed protein product [Mus musculus]" 100.00 108 97.20 98.13 5.04e-70 DBJ BAE44300 "FK506-binding protein 12.6 [Homo sapiens]" 100.00 108 100.00 100.00 3.48e-72 DBJ BAF93934 "FK506-binding protein 12.6 [Mus musculus]" 100.00 108 97.20 98.13 5.04e-70 EMBL CAH92123 "hypothetical protein [Pongo abelii]" 61.68 80 98.48 100.00 2.32e-38 GB AAB30684 "peptidyl-prolyl cis-trans isomerase [Homo sapiens]" 100.00 108 100.00 100.00 3.48e-72 GB AAB30685 "peptidyl-prolyl cis-trans isomerase [Homo sapiens]" 61.68 80 98.48 100.00 2.32e-38 GB AAC37581 "calcineurin [Homo sapiens]" 100.00 108 100.00 100.00 3.48e-72 GB AAC64923 "FK506-binding protein 12.6 [Mus musculus]" 100.00 108 97.20 98.13 5.04e-70 GB AAH02614 "FK506 binding protein 1B, 12.6 kDa [Homo sapiens]" 61.68 80 98.48 100.00 2.32e-38 PRF 2201446A "FK506-binding protein" 100.00 108 100.00 100.00 3.48e-72 REF NP_001075614 "peptidyl-prolyl cis-trans isomerase FKBP1B [Oryctolagus cuniculus]" 100.00 108 99.07 99.07 5.15e-71 REF NP_001091627 "peptidyl-prolyl cis-trans isomerase FKBP1B [Bos taurus]" 100.00 108 100.00 100.00 3.48e-72 REF NP_001126241 "peptidyl-prolyl cis-trans isomerase FKBP1B [Pongo abelii]" 61.68 80 98.48 100.00 2.32e-38 REF NP_001253652 "peptidyl-prolyl cis-trans isomerase FKBP1B [Macaca mulatta]" 100.00 108 100.00 100.00 3.48e-72 REF NP_004107 "peptidyl-prolyl cis-trans isomerase FKBP1B isoform a [Homo sapiens]" 100.00 108 100.00 100.00 3.48e-72 SP P68106 "RecName: Full=Peptidyl-prolyl cis-trans isomerase FKBP1B; Short=PPIase FKBP1B; AltName: Full=12.6 kDa FK506-binding protein; Sh" 100.00 108 100.00 100.00 3.48e-72 SP P68107 "RecName: Full=Peptidyl-prolyl cis-trans isomerase FKBP1B; Short=PPIase FKBP1B; AltName: Full=12.6 kDa FK506-binding protein; Sh" 100.00 108 100.00 100.00 3.48e-72 SP P97534 "RecName: Full=Peptidyl-prolyl cis-trans isomerase FKBP1B; Short=PPIase FKBP1B; AltName: Full=12.6 kDa FK506-binding protein; Sh" 100.00 108 99.07 99.07 2.13e-71 SP Q8HYX6 "RecName: Full=Peptidyl-prolyl cis-trans isomerase FKBP1B; Short=PPIase FKBP1B; AltName: Full=12.6 kDa FK506-binding protein; Sh" 100.00 108 99.07 99.07 5.15e-71 SP Q9Z2I2 "RecName: Full=Peptidyl-prolyl cis-trans isomerase FKBP1B; Short=PPIase FKBP1B; AltName: Full=12.6 kDa FK506-binding protein; Sh" 100.00 108 97.20 98.13 5.04e-70 TPG DAA24446 "TPA: FK506 binding protein 1B, 12.6 kDa [Bos taurus]" 100.00 108 100.00 100.00 3.48e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FKBP12.6 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 $FKBP12.6 'recombinant technology' . Escherichia coli BL21 pET11a 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 $FKBP12.6 1.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 25 mM 'natural abundance' DTT 2 mM 'natural abundance' TCEP 2 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 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 $FKBP12.6 1.5 mM '[U-98% 15N]' 'sodium phosphate' 25 mM 'natural abundance' DTT 2 mM 'natural abundance' TCEP 2 mM 'natural abundance' H2O 93 % '[U-98% 15N]' D2O 7 % '[U-98% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_DQF-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 25 . mM pH 7.00 . pH pressure 1 . atm temperature 298.15 . K stop_ save_ save_sample_condition_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 25 . mM pH 7.00 . pH pressure 1 . atm temperature 298.15 . 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 '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D HNCO' '3D HCACO' '3D H(CCO)NH' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' 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 FKBP12.6 _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 HA2 H 3.508 . . 2 1 1 GLY HA3 H 3.749 . . 3 1 1 GLY C C 168.72 . . 4 1 1 GLY CA C 43.606 . . 5 2 2 VAL H H 8.655 . . 6 2 2 VAL HA H 5.198 . . 7 2 2 VAL C C 174.673 . . 8 2 2 VAL CA C 59.777 . . 9 2 2 VAL CB C 34.541 . . 10 2 2 VAL N N 122.36 . . 11 3 3 GLU H H 8.448 . . 12 3 3 GLU HA H 4.668 . . 13 3 3 GLU C C 175.182 . . 14 3 3 GLU CA C 54.139 . . 15 3 3 GLU CB C 32.224 . . 16 3 3 GLU N N 127.416 . . 17 4 4 ILE H H 8.745 . . 18 4 4 ILE HA H 4.853 . . 19 4 4 ILE C C 175.125 . . 20 4 4 ILE CA C 60.473 . . 21 4 4 ILE CB C 40.653 . . 22 4 4 ILE N N 122.888 . . 23 5 5 GLU H H 8.986 . . 24 5 5 GLU HA H 4.66 . . 25 5 5 GLU C C 175.127 . . 26 5 5 GLU CA C 54.257 . . 27 5 5 GLU CB C 32.541 . . 28 5 5 GLU N N 128.759 . . 29 6 6 THR H H 9.153 . . 30 6 6 THR HA H 3.905 . . 31 6 6 THR C C 173.634 . . 32 6 6 THR CA C 66.405 . . 33 6 6 THR CB C 68.723 . . 34 6 6 THR N N 124.677 . . 35 7 7 ILE H H 9.216 . . 36 7 7 ILE HA H 4.004 . . 37 7 7 ILE C C 175.835 . . 38 7 7 ILE CA C 62.992 . . 39 7 7 ILE CB C 39.452 . . 40 7 7 ILE N N 129.607 . . 41 8 8 SER H H 8.279 . . 42 8 8 SER HA H 4.93 . . 43 8 8 SER C C 171.824 . . 44 8 8 SER CA C 55.466 . . 45 8 8 SER CB C 64.344 . . 46 8 8 SER N N 114.708 . . 47 9 9 PRO HA H 4.258 . . 48 9 9 PRO C C 177.774 . . 49 9 9 PRO CA C 63.443 . . 50 9 9 PRO CB C 32.773 . . 51 10 10 GLY H H 8.443 . . 52 10 10 GLY HA2 H 4.129 . . 53 10 10 GLY HA3 H 3.475 . . 54 10 10 GLY C C 174.22 . . 55 10 10 GLY CA C 44.138 . . 56 10 10 GLY N N 107.959 . . 57 11 11 ASP H H 8.095 . . 58 11 11 ASP HA H 4.215 . . 59 11 11 ASP C C 178.263 . . 60 11 11 ASP CA C 54.505 . . 61 11 11 ASP CB C 39.297 . . 62 11 11 ASP N N 118.791 . . 63 12 12 GLY H H 8.708 . . 64 12 12 GLY HA2 H 3.383 . . 65 12 12 GLY HA3 H 3.927 . . 66 12 12 GLY C C 173.18 . . 67 12 12 GLY CA C 45.868 . . 68 12 12 GLY N N 108.061 . . 69 13 13 ARG H H 8.528 . . 70 13 13 ARG HA H 4.657 . . 71 13 13 ARG C C 174.895 . . 72 13 13 ARG CA C 56.438 . . 73 13 13 ARG CB C 34.229 . . 74 13 13 ARG N N 117.662 . . 75 14 14 THR H H 10.173 . . 76 14 14 THR HA H 4.131 . . 77 14 14 THR C C 172.146 . . 78 14 14 THR CA C 62.085 . . 79 14 14 THR CB C 66.259 . . 80 14 14 THR N N 125.564 . . 81 15 15 PHE H H 8.086 . . 82 15 15 PHE HA H 5.145 . . 83 15 15 PHE C C 174.205 . . 84 15 15 PHE CA C 54.515 . . 85 15 15 PHE CB C 39.876 . . 86 15 15 PHE N N 124.175 . . 87 16 16 PRO HA H 4.258 . . 88 16 16 PRO C C 176.221 . . 89 16 16 PRO CA C 63.443 . . 90 16 16 PRO CB C 33.308 . . 91 17 17 LYS H H 8.474 . . 92 17 17 LYS HA H 4.562 . . 93 17 17 LYS C C 176.01 . . 94 17 17 LYS CA C 53.577 . . 95 17 17 LYS CB C 34.984 . . 96 17 17 LYS N N 123.035 . . 97 18 18 LYS H H 8.301 . . 98 18 18 LYS HA H 3.589 . . 99 18 18 LYS C C 177.373 . . 100 18 18 LYS CA C 58.916 . . 101 18 18 LYS CB C 31.927 . . 102 18 18 LYS N N 120.176 . . 103 19 19 GLY H H 8.288 . . 104 19 19 GLY HA2 H 3.466 . . 105 19 19 GLY HA3 H 4.256 . . 106 19 19 GLY C C 174.167 . . 107 19 19 GLY CA C 45.134 . . 108 19 19 GLY N N 113.216 . . 109 20 20 GLN H H 7.993 . . 110 20 20 GLN HA H 4.336 . . 111 20 20 GLN C C 175.327 . . 112 20 20 GLN CA C 56.435 . . 113 20 20 GLN CB C 30.495 . . 114 20 20 GLN N N 119.534 . . 115 21 21 THR H H 8.815 . . 116 21 21 THR HA H 4.196 . . 117 21 21 THR C C 173.471 . . 118 21 21 THR CA C 62.813 . . 119 21 21 THR CB C 69.127 . . 120 21 21 THR N N 119.353 . . 121 22 22 CYS H H 8.821 . . 122 22 22 CYS HA H 4.28 . . 123 22 22 CYS C C 172.305 . . 124 22 22 CYS CA C 58.295 . . 125 22 22 CYS CB C 28.729 . . 126 22 22 CYS N N 126.215 . . 127 23 23 VAL H H 8.1 . . 128 23 23 VAL HA H 4.562 . . 129 23 23 VAL C C 176.009 . . 130 23 23 VAL CA C 61.411 . . 131 23 23 VAL CB C 31.531 . . 132 23 23 VAL N N 123.798 . . 133 24 24 VAL H H 9.546 . . 134 24 24 VAL HA H 5.795 . . 135 24 24 VAL C C 175.579 . . 136 24 24 VAL CA C 57.783 . . 137 24 24 VAL CB C 36.104 . . 138 24 24 VAL N N 117.454 . . 139 25 25 HIS H H 8.487 . . 140 25 25 HIS HA H 5.8 . . 141 25 25 HIS C C 176.625 . . 142 25 25 HIS CA C 54.482 . . 143 25 25 HIS CB C 35.297 . . 144 25 25 HIS N N 117.923 . . 145 26 26 TYR H H 9.83 . . 146 26 26 TYR HA H 6.497 . . 147 26 26 TYR C C 173.73 . . 148 26 26 TYR CA C 55.957 . . 149 26 26 TYR CB C 44.219 . . 150 26 26 TYR N N 118.071 . . 151 27 27 THR H H 8.757 . . 152 27 27 THR HA H 4.504 . . 153 27 27 THR C C 172.787 . . 154 27 27 THR CA C 62.798 . . 155 27 27 THR CB C 72.143 . . 156 27 27 THR N N 116.613 . . 157 28 28 GLY H H 9.298 . . 158 28 28 GLY HA2 H 2.334 . . 159 28 28 GLY HA3 H 4.453 . . 160 28 28 GLY C C 171.129 . . 161 28 28 GLY CA C 45.406 . . 162 28 28 GLY N N 115.112 . . 163 29 29 MET H H 9.391 . . 164 29 29 MET HA H 5.183 . . 165 29 29 MET C C 175.255 . . 166 29 29 MET CA C 54.067 . . 167 29 29 MET CB C 37.65 . . 168 29 29 MET N N 125.614 . . 169 30 30 LEU H H 8.48 . . 170 30 30 LEU HA H 4.635 . . 171 30 30 LEU C C 179.108 . . 172 30 30 LEU CA C 53.613 . . 173 30 30 LEU CB C 41.602 . . 174 30 30 LEU N N 118.919 . . 175 31 31 GLN H H 8.978 . . 176 31 31 GLN HA H 3.783 . . 177 31 31 GLN C C 176.207 . . 178 31 31 GLN CA C 59.111 . . 179 31 31 GLN CB C 28.641 . . 180 31 31 GLN N N 120.031 . . 181 32 32 ASN H H 7.675 . . 182 32 32 ASN HA H 4.416 . . 183 32 32 ASN C C 176.31 . . 184 32 32 ASN CA C 52.694 . . 185 32 32 ASN CB C 37.057 . . 186 32 32 ASN N N 113.966 . . 187 33 33 GLY H H 8.17 . . 188 33 33 GLY HA2 H 4.148 . . 189 33 33 GLY HA3 H 3.649 . . 190 33 33 GLY C C 173.962 . . 191 33 33 GLY CA C 44.9 . . 192 33 33 GLY N N 108.178 . . 193 34 34 LYS H H 7.668 . . 194 34 34 LYS HA H 4.105 . . 195 34 34 LYS C C 176.104 . . 196 34 34 LYS CA C 56.581 . . 197 34 34 LYS CB C 32.77 . . 198 34 34 LYS N N 121.025 . . 199 35 35 LYS H H 8.556 . . 200 35 35 LYS HA H 4.465 . . 201 35 35 LYS C C 176.56 . . 202 35 35 LYS CA C 56.623 . . 203 35 35 LYS CB C 32.786 . . 204 35 35 LYS N N 127.167 . . 205 36 36 PHE H H 8.47 . . 206 36 36 PHE HA H 5.033 . . 207 36 36 PHE C C 174.455 . . 208 36 36 PHE CA C 56.2 . . 209 36 36 PHE CB C 41.307 . . 210 36 36 PHE N N 120.393 . . 211 37 37 ASP H H 6.819 . . 212 37 37 ASP HA H 4.73 . . 213 37 37 ASP C C 174.95 . . 214 37 37 ASP CA C 54.311 . . 215 37 37 ASP CB C 44.124 . . 216 37 37 ASP N N 119.016 . . 217 38 38 SER H H 8.198 . . 218 38 38 SER HA H 4.631 . . 219 38 38 SER C C 174.91 . . 220 38 38 SER CA C 56.81 . . 221 38 38 SER CB C 64.655 . . 222 38 38 SER N N 117.832 . . 223 39 39 SER H H 8.079 . . 224 39 39 SER HA H 4.029 . . 225 39 39 SER C C 176.807 . . 226 39 39 SER CA C 61.545 . . 227 39 39 SER CB C 61.803 . . 228 39 39 SER N N 125.128 . . 229 40 40 ARG H H 7.47 . . 230 40 40 ARG HA H 3.47 . . 231 40 40 ARG C C 179.877 . . 232 40 40 ARG CA C 58.963 . . 233 40 40 ARG CB C 28.898 . . 234 40 40 ARG N N 123.688 . . 235 41 41 ASP H H 7.217 . . 236 41 41 ASP HA H 4.232 . . 237 41 41 ASP C C 176.817 . . 238 41 41 ASP CA C 56.353 . . 239 41 41 ASP CB C 40.099 . . 240 41 41 ASP N N 118.621 . . 241 42 42 ARG H H 6.869 . . 242 42 42 ARG HA H 4.339 . . 243 42 42 ARG C C 175.464 . . 244 42 42 ARG CA C 55.795 . . 245 42 42 ARG CB C 31.367 . . 246 42 42 ARG N N 115 . . 247 43 43 ASN H H 7.8 . . 248 43 43 ASN HA H 4.323 . . 249 43 43 ASN C C 174.02 . . 250 43 43 ASN CA C 54.031 . . 251 43 43 ASN CB C 37.541 . . 252 43 43 ASN N N 115.309 . . 253 44 44 LYS H H 7.353 . . 254 44 44 LYS HA H 4.832 . . 255 44 44 LYS C C 172.318 . . 256 44 44 LYS CA C 53.439 . . 257 44 44 LYS CB C 35.245 . . 258 44 44 LYS N N 115.524 . . 259 45 45 PRO HA H 3.744 . . 260 45 45 PRO C C 174.356 . . 261 45 45 PRO CA C 62.961 . . 262 45 45 PRO CB C 32.287 . . 263 46 46 PHE H H 9.097 . . 264 46 46 PHE HA H 4.851 . . 265 46 46 PHE C C 172.996 . . 266 46 46 PHE CA C 56.587 . . 267 46 46 PHE CB C 42.167 . . 268 46 46 PHE N N 124.359 . . 269 47 47 LYS H H 7.47 . . 270 47 47 LYS HA H 5.472 . . 271 47 47 LYS C C 174.732 . . 272 47 47 LYS CA C 54.076 . . 273 47 47 LYS CB C 34.905 . . 274 47 47 LYS N N 124.782 . . 275 48 48 PHE H H 8.083 . . 276 48 48 PHE HA H 4.612 . . 277 48 48 PHE C C 171.834 . . 278 48 48 PHE CA C 55.55 . . 279 48 48 PHE CB C 41.168 . . 280 48 48 PHE N N 116.331 . . 281 49 49 ARG H H 8.829 . . 282 49 49 ARG HA H 4.704 . . 283 49 49 ARG C C 176.859 . . 284 49 49 ARG CA C 54.464 . . 285 49 49 ARG CB C 31.307 . . 286 49 49 ARG N N 121.483 . . 287 50 50 ILE H H 8.283 . . 288 50 50 ILE HA H 3.903 . . 289 50 50 ILE C C 178.207 . . 290 50 50 ILE CA C 60.805 . . 291 50 50 ILE CB C 36.086 . . 292 50 50 ILE N N 126.271 . . 293 51 51 GLY H H 9.979 . . 294 51 51 GLY HA2 H 3.878 . . 295 51 51 GLY HA3 H 4.131 . . 296 51 51 GLY C C 175.132 . . 297 51 51 GLY CA C 45.703 . . 298 51 51 GLY N N 118.448 . . 299 52 52 LYS H H 7.333 . . 300 52 52 LYS HA H 4.553 . . 301 52 52 LYS C C 174.901 . . 302 52 52 LYS CA C 53.765 . . 303 52 52 LYS CB C 32.156 . . 304 52 52 LYS N N 117.826 . . 305 53 53 GLN H H 9.354 . . 306 53 53 GLN HA H 4.057 . . 307 53 53 GLN C C 176.249 . . 308 53 53 GLN CA C 56.893 . . 309 53 53 GLN CB C 26.257 . . 310 53 53 GLN N N 118.84 . . 311 54 54 GLU H H 9.385 . . 312 54 54 GLU HA H 4.178 . . 313 54 54 GLU C C 175.942 . . 314 54 54 GLU CA C 57.264 . . 315 54 54 GLU CB C 31.595 . . 316 54 54 GLU N N 117.143 . . 317 55 55 VAL H H 7.058 . . 318 55 55 VAL HA H 4.319 . . 319 55 55 VAL C C 175.343 . . 320 55 55 VAL CA C 57.676 . . 321 55 55 VAL CB C 36.169 . . 322 55 55 VAL N N 109.702 . . 323 56 56 ILE H H 7.689 . . 324 56 56 ILE HA H 3.841 . . 325 56 56 ILE C C 177.028 . . 326 56 56 ILE CA C 62.234 . . 327 56 56 ILE CB C 38.62 . . 328 56 56 ILE N N 114.637 . . 329 57 57 LYS H H 8.346 . . 330 57 57 LYS HA H 3.975 . . 331 57 57 LYS C C 179.092 . . 332 57 57 LYS CA C 59.724 . . 333 57 57 LYS CB C 32.758 . . 334 57 57 LYS N N 123.104 . . 335 58 58 GLY H H 9.519 . . 336 58 58 GLY HA2 H 3.434 . . 337 58 58 GLY HA3 H 3.618 . . 338 58 58 GLY C C 174.115 . . 339 58 58 GLY CA C 47.21 . . 340 58 58 GLY N N 103.431 . . 341 59 59 PHE H H 6.854 . . 342 59 59 PHE HA H 3.597 . . 343 59 59 PHE C C 176.276 . . 344 59 59 PHE CA C 59.675 . . 345 59 59 PHE CB C 39.705 . . 346 59 59 PHE N N 119.231 . . 347 60 60 GLU H H 7.267 . . 348 60 60 GLU HA H 3.751 . . 349 60 60 GLU C C 177.281 . . 350 60 60 GLU CA C 60.186 . . 351 60 60 GLU CB C 29.308 . . 352 60 60 GLU N N 117.515 . . 353 61 61 GLU H H 8.7 . . 354 61 61 GLU HA H 3.916 . . 355 61 61 GLU C C 180.102 . . 356 61 61 GLU CA C 59.066 . . 357 61 61 GLU CB C 29.536 . . 358 61 61 GLU N N 116.66 . . 359 62 62 GLY H H 7.882 . . 360 62 62 GLY HA2 H 3.451 . . 361 62 62 GLY HA3 H 3.618 . . 362 62 62 GLY C C 173.908 . . 363 62 62 GLY CA C 47.243 . . 364 62 62 GLY N N 105.528 . . 365 63 63 ALA H H 8.201 . . 366 63 63 ALA HA H 4.057 . . 367 63 63 ALA C C 178.98 . . 368 63 63 ALA CA C 55.01 . . 369 63 63 ALA CB C 17.315 . . 370 63 63 ALA N N 123.128 . . 371 64 64 ALA H H 8.054 . . 372 64 64 ALA HA H 3.863 . . 373 64 64 ALA C C 178.012 . . 374 64 64 ALA CA C 54.176 . . 375 64 64 ALA CB C 18.205 . . 376 64 64 ALA N N 113.789 . . 377 65 65 GLN H H 7.307 . . 378 65 65 GLN HA H 4.271 . . 379 65 65 GLN C C 175.262 . . 380 65 65 GLN CA C 55.056 . . 381 65 65 GLN CB C 30.445 . . 382 65 65 GLN N N 113.226 . . 383 66 66 MET H H 7.761 . . 384 66 66 MET HA H 4.651 . . 385 66 66 MET C C 172.373 . . 386 66 66 MET CA C 54.794 . . 387 66 66 MET CB C 35.417 . . 388 66 66 MET N N 122.745 . . 389 67 67 SER H H 8.182 . . 390 67 67 SER HA H 4.726 . . 391 67 67 SER C C 176.185 . . 392 67 67 SER CA C 54.2 . . 393 67 67 SER CB C 65.909 . . 394 67 67 SER N N 107.285 . . 395 68 68 LEU H H 7.531 . . 396 68 68 LEU HA H 3.472 . . 397 68 68 LEU C C 177.209 . . 398 68 68 LEU CA C 57.73 . . 399 68 68 LEU CB C 43.305 . . 400 68 68 LEU N N 119.054 . . 401 69 69 GLY H H 8.441 . . 402 69 69 GLY HA2 H 4.279 . . 403 69 69 GLY HA3 H 3.776 . . 404 69 69 GLY C C 173.955 . . 405 69 69 GLY CA C 44.783 . . 406 69 69 GLY N N 114.661 . . 407 70 70 GLN H H 8.654 . . 408 70 70 GLN HA H 3.92 . . 409 70 70 GLN C C 173.594 . . 410 70 70 GLN CA C 55.877 . . 411 70 70 GLN CB C 30.495 . . 412 70 70 GLN N N 123.251 . . 413 71 71 ARG H H 8.778 . . 414 71 71 ARG HA H 5.723 . . 415 71 71 ARG C C 175.605 . . 416 71 71 ARG CA C 53.871 . . 417 71 71 ARG CB C 33.609 . . 418 71 71 ARG N N 123.785 . . 419 72 72 ALA H H 9.888 . . 420 72 72 ALA HA H 5.041 . . 421 72 72 ALA C C 173.192 . . 422 72 72 ALA CA C 51.152 . . 423 72 72 ALA CB C 23.42 . . 424 72 72 ALA N N 130.718 . . 425 73 73 LYS H H 9.132 . . 426 73 73 LYS HA H 5.283 . . 427 73 73 LYS C C 175.869 . . 428 73 73 LYS CA C 54.669 . . 429 73 73 LYS CB C 34.456 . . 430 73 73 LYS N N 119.983 . . 431 74 74 LEU H H 9.924 . . 432 74 74 LEU HA H 5.258 . . 433 74 74 LEU C C 176.39 . . 434 74 74 LEU CA C 52.853 . . 435 74 74 LEU CB C 43.772 . . 436 74 74 LEU N N 128.313 . . 437 75 75 THR H H 9.07 . . 438 75 75 THR HA H 5.048 . . 439 75 75 THR C C 175.317 . . 440 75 75 THR CA C 63.036 . . 441 75 75 THR CB C 69.098 . . 442 75 75 THR N N 121.107 . . 443 76 76 CYS H H 9.736 . . 444 76 76 CYS HA H 4.896 . . 445 76 76 CYS C C 173.34 . . 446 76 76 CYS CA C 57.523 . . 447 76 76 CYS CB C 30.134 . . 448 76 76 CYS N N 125.468 . . 449 77 77 THR H H 7.864 . . 450 77 77 THR HA H 4.489 . . 451 77 77 THR C C 173.405 . . 452 77 77 THR CA C 61.414 . . 453 77 77 THR CB C 67.167 . . 454 77 77 THR N N 114.366 . . 455 78 78 PRO HA H 4.308 . . 456 78 78 PRO C C 179.126 . . 457 78 78 PRO CA C 65.747 . . 458 78 78 PRO CB C 30.808 . . 459 79 79 ASP H H 8.946 . . 460 79 79 ASP HA H 4.297 . . 461 79 79 ASP C C 177.204 . . 462 79 79 ASP CA C 55.516 . . 463 79 79 ASP CB C 38.884 . . 464 79 79 ASP N N 114.131 . . 465 80 80 VAL H H 7.468 . . 466 80 80 VAL HA H 4.532 . . 467 80 80 VAL C C 173.362 . . 468 80 80 VAL CA C 59.868 . . 469 80 80 VAL CB C 30.432 . . 470 80 80 VAL N N 111.814 . . 471 81 81 ALA H H 7.618 . . 472 81 81 ALA HA H 4.441 . . 473 81 81 ALA C C 175.893 . . 474 81 81 ALA CA C 51.457 . . 475 81 81 ALA CB C 19.19 . . 476 81 81 ALA N N 126.939 . . 477 82 82 TYR H H 9.356 . . 478 82 82 TYR HA H 4.482 . . 479 82 82 TYR C C 176.631 . . 480 82 82 TYR CA C 58.927 . . 481 82 82 TYR CB C 37.638 . . 482 82 82 TYR N N 121.688 . . 483 83 83 GLY H H 8.482 . . 484 83 83 GLY HA2 H 3.592 . . 485 83 83 GLY HA3 H 3.89 . . 486 83 83 GLY C C 175.022 . . 487 83 83 GLY CA C 46.591 . . 488 83 83 GLY N N 107.596 . . 489 84 84 ALA HA H 4.116 . . 490 84 84 ALA C C 178.04 . . 491 84 84 ALA CA C 53.841 . . 492 84 84 ALA CB C 18.773 . . 493 85 85 THR H H 7.968 . . 494 85 85 THR HA H 4.059 . . 495 85 85 THR C C 177.193 . . 496 85 85 THR CA C 63.968 . . 497 85 85 THR CB C 69.443 . . 498 85 85 THR N N 109.393 . . 499 86 86 GLY H H 7.206 . . 500 86 86 GLY HA2 H 3.611 . . 501 86 86 GLY HA3 H 3.387 . . 502 86 86 GLY C C 171.669 . . 503 86 86 GLY CA C 44.053 . . 504 86 86 GLY N N 105.819 . . 505 87 87 HIS H H 8.517 . . 506 87 87 HIS C C 170.795 . . 507 87 87 HIS CA C 52.497 . . 508 87 87 HIS CB C 30.367 . . 509 87 87 HIS N N 118.967 . . 510 88 88 PRO HA H 4.264 . . 511 88 88 PRO C C 178.308 . . 512 88 88 PRO CA C 59.38 . . 513 88 88 PRO CB C 30.858 . . 514 89 89 GLY H H 7.833 . . 515 89 89 GLY HA2 H 3.809 . . 516 89 89 GLY HA3 H 4.104 . . 517 89 89 GLY C C 174.618 . . 518 89 89 GLY CA C 47.922 . . 519 89 89 GLY N N 109.73 . . 520 90 90 VAL H H 7.933 . . 521 90 90 VAL HA H 4.006 . . 522 90 90 VAL C C 174.997 . . 523 90 90 VAL CA C 63.754 . . 524 90 90 VAL CB C 33.274 . . 525 90 90 VAL N N 118.838 . . 526 91 91 ILE H H 7.439 . . 527 91 91 ILE HA H 4.361 . . 528 91 91 ILE C C 174.726 . . 529 91 91 ILE CA C 57.211 . . 530 91 91 ILE CB C 38.498 . . 531 91 91 ILE N N 119 . . 532 92 92 PRO HA H 4.655 . . 533 92 92 PRO CA C 61.498 . . 534 92 92 PRO CB C 30.844 . . 535 93 93 PRO HA H 3.643 . . 536 93 93 PRO C C 175.751 . . 537 93 93 PRO CA C 63.556 . . 538 93 93 PRO CB C 33.078 . . 539 94 94 ASN H H 8.301 . . 540 94 94 ASN HA H 3.823 . . 541 94 94 ASN C C 173.33 . . 542 94 94 ASN CA C 54.25 . . 543 94 94 ASN CB C 37.284 . . 544 94 94 ASN N N 117.178 . . 545 95 95 ALA H H 7.824 . . 546 95 95 ALA HA H 4.333 . . 547 95 95 ALA C C 176.968 . . 548 95 95 ALA CA C 52.475 . . 549 95 95 ALA CB C 20.535 . . 550 95 95 ALA N N 121.164 . . 551 96 96 THR H H 8.3 . . 552 96 96 THR HA H 4.527 . . 553 96 96 THR C C 173.426 . . 554 96 96 THR CA C 63.34 . . 555 96 96 THR CB C 69.449 . . 556 96 96 THR N N 122.481 . . 557 97 97 LEU H H 8.486 . . 558 97 97 LEU HA H 4.925 . . 559 97 97 LEU C C 174.71 . . 560 97 97 LEU CA C 52.845 . . 561 97 97 LEU CB C 45.798 . . 562 97 97 LEU N N 124.856 . . 563 98 98 ILE H H 8.781 . . 564 98 98 ILE HA H 5.147 . . 565 98 98 ILE C C 175.312 . . 566 98 98 ILE CA C 59.62 . . 567 98 98 ILE CB C 40.52 . . 568 98 98 ILE N N 121.485 . . 569 99 99 PHE H H 9.601 . . 570 99 99 PHE HA H 5.702 . . 571 99 99 PHE C C 174.529 . . 572 99 99 PHE CA C 55.66 . . 573 99 99 PHE CB C 43.272 . . 574 99 99 PHE N N 122.438 . . 575 100 100 ASP H H 8.893 . . 576 100 100 ASP HA H 5.11 . . 577 100 100 ASP C C 176.701 . . 578 100 100 ASP CA C 52.875 . . 579 100 100 ASP CB C 42.145 . . 580 100 100 ASP N N 124.557 . . 581 101 101 VAL H H 9.527 . . 582 101 101 VAL HA H 5.022 . . 583 101 101 VAL C C 172.658 . . 584 101 101 VAL CA C 61.248 . . 585 101 101 VAL CB C 35.491 . . 586 101 101 VAL N N 126.782 . . 587 102 102 GLU H H 9.202 . . 588 102 102 GLU HA H 5.346 . . 589 102 102 GLU C C 175.026 . . 590 102 102 GLU CA C 54.01 . . 591 102 102 GLU CB C 33.832 . . 592 102 102 GLU N N 127.776 . . 593 103 103 LEU H H 8.649 . . 594 103 103 LEU HA H 4.636 . . 595 103 103 LEU C C 174.384 . . 596 103 103 LEU CA C 54.564 . . 597 103 103 LEU CB C 41.176 . . 598 103 103 LEU N N 128.292 . . 599 104 104 LEU H H 8.716 . . 600 104 104 LEU HA H 4.154 . . 601 104 104 LEU C C 177.608 . . 602 104 104 LEU CA C 56.591 . . 603 104 104 LEU CB C 43.145 . . 604 104 104 LEU N N 127.802 . . 605 105 105 ASN H H 7.906 . . 606 105 105 ASN HA H 4.715 . . 607 105 105 ASN C C 171.834 . . 608 105 105 ASN CA C 52.166 . . 609 105 105 ASN CB C 41.629 . . 610 105 105 ASN N N 111.239 . . 611 106 106 LEU H H 7.755 . . 612 106 106 LEU HA H 4.975 . . 613 106 106 LEU C C 175.186 . . 614 106 106 LEU CA C 53.72 . . 615 106 106 LEU CB C 45.306 . . 616 106 106 LEU N N 120.807 . . 617 107 107 GLU H H 8.742 . . 618 107 107 GLU HA H 4.203 . . 619 107 107 GLU C C 180.525 . . 620 107 107 GLU CA C 56.656 . . 621 107 107 GLU CB C 32.184 . . 622 107 107 GLU N N 126.477 . . stop_ save_