data_16189 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the amino-terminal domain of human FK506-binding protein 3 / Northeast Structural Genomics Consortium Target HT99A ; _BMRB_accession_number 16189 _BMRB_flat_file_name bmr16189.str _Entry_type original _Submission_date 2009-02-27 _Accession_date 2009-02-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The protein encoded by this gene is a member of the immunophilin protein family, which play a role in immunoregulation and basic cellular processes involving protein folding and trafficking. This encoded protein is a cis-trans prolyl isomerase that binds the immunosuppressants FK506 and rapamycin, as well as histone deacetylases, the transcription factor YY1, casein kinase II, MDM2, and nucleolin. It has a higher affinity for rapamycin than for FK506 and thus may be an important target molecule for immunosuppression by rapamycin. The C-terminal domain is primarily responsible for rapamycin binding has a beta fold similar to other FKBP proteins (Liang et al., 1996, 1pbk), while the N-terminal domain deposited here has an all-alpha structure. The sequence of the N-terminal domain shows low homologies to other sequences, in accordance with this, a DALI comparison shows only distant fold similarities. Although basically a helix bundle, only helices 2, 3 and 5 are folding towards each other in a classical, antiparallel manner. The construct used to determine this structure contains residues 1-73; constructs extended c-terminally did not add further structured entities to the fold. The determination of the structure of the FKBP3 N-terminal domain will be helpful in understanding the molecular relationships between FKBP3 and its many interacting proteins. Liang, J., Hung, D.T., Schreiber, S.L., Clardy, J. (1996) Structure of the human 25 kDa FK506 binding protein complexed with rapamycin. J.Am.Chem.Soc. 118: 1231-1232 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sunnerhagen Maria . . 2 Davis 'T. L.' . . 3 Gutmanas Alexandras . . 4 Fares Christophe . . 5 Ouyang Hui . . 6 Lemak Alexander . . 7 Li Y. . . 8 Weigelt Johan . . 9 Bountra C. . . 10 Edwards 'A. M.' . . 11 Arrowsmith Cheryl H. . 12 'Dhe Paganon' Sirano . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 436 "13C chemical shifts" 325 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-11-10 original author . stop_ _Original_release_date 2010-11-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the N-terminal domain of FK506-binding protein 3.' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sunnerhagen Maria . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FKBP3-N _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FKBP3-N $FKBP3-N stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FKBP3-N _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FKBP3-N _Molecular_mass 8417.787 _Mol_thiol_state 'all free' loop_ _Biological_function ; The protein encoded by this gene is a member of the immunophilin protein family, which play a role in immunoregulation and basic cellular processes involving protein folding and trafficking. This encoded protein is a cis-trans prolyl isomerase that binds the immunosuppressants FK506 and rapamycin, as well as histone deacetylases, the transcription factor YY1, casein kinase II, MDM2, and nucleolin. It has a higher affinity for rapamycin than for FK506 and thus may be an important target molecule for immunosuppression by rapamycin. The C-terminal domain is primarily responsible for rapamycin binding has a beta fold similar to other FKBP proteins (Liang et al., 1996, 1pbk), while the N-terminal domain deposited here has an all-alpha structure. The sequence of the N-terminal domain shows low homologies to other sequences, in accordance with this, a DALI comparison shows only distant fold similarities. Although basically a helix bundle, only helices 2, 3 and 5 are folding towards each other in a classical, antiparallel manner. The construct used to determine this structure contains residues 1-73; constructs extended c-terminally did not add further structured entities to the fold. The determination of the structure of the FKBP3 N-terminal domain will be helpful in understanding the molecular relationships between FKBP3 and its many interacting proteins. ; stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSM AAAVPQRAWTVEQLRSEQLP KKDIIKFLQEHGSDSFLAEH KLLGNIKNVAKTANKDHLVT AYNHLFETKRFK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 LEU 15 VAL 16 PRO 17 ARG 18 GLY 19 SER 20 MET 21 ALA 22 ALA 23 ALA 24 VAL 25 PRO 26 GLN 27 ARG 28 ALA 29 TRP 30 THR 31 VAL 32 GLU 33 GLN 34 LEU 35 ARG 36 SER 37 GLU 38 GLN 39 LEU 40 PRO 41 LYS 42 LYS 43 ASP 44 ILE 45 ILE 46 LYS 47 PHE 48 LEU 49 GLN 50 GLU 51 HIS 52 GLY 53 SER 54 ASP 55 SER 56 PHE 57 LEU 58 ALA 59 GLU 60 HIS 61 LYS 62 LEU 63 LEU 64 GLY 65 ASN 66 ILE 67 LYS 68 ASN 69 VAL 70 ALA 71 LYS 72 THR 73 ALA 74 ASN 75 LYS 76 ASP 77 HIS 78 LEU 79 VAL 80 THR 81 ALA 82 TYR 83 ASN 84 HIS 85 LEU 86 PHE 87 GLU 88 THR 89 LYS 90 ARG 91 PHE 92 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 19551 hFKBP25 79.35 224 100.00 100.00 7.90e-44 PDB 2KFV "Structure Of The Amino-Terminal Domain Of Human Fk506- Binding Protein 3 NORTHEAST STRUCTURAL GENOMICS Consortium Target Ht99a" 100.00 92 100.00 100.00 4.09e-60 PDB 2MPH "Solution Structure Of Human Fk506 Binding Protein 25" 79.35 224 100.00 100.00 7.90e-44 DBJ BAA24412 "binding protein [Oryctolagus cuniculus]" 78.26 223 98.61 100.00 2.31e-42 DBJ BAD96713 "FK506-binding protein 3 variant [Homo sapiens]" 79.35 224 100.00 100.00 7.65e-44 DBJ BAE01700 "unnamed protein product [Macaca fascicularis]" 79.35 224 100.00 100.00 8.99e-44 DBJ BAE87176 "unnamed protein product [Macaca fascicularis]" 79.35 224 100.00 100.00 8.99e-44 DBJ BAG34856 "unnamed protein product [Homo sapiens]" 79.35 224 100.00 100.00 7.90e-44 GB AAA30348 "FK506-binding protein [Bos taurus]" 79.35 224 97.26 100.00 9.91e-43 GB AAA58471 "rapamycin binding protein [Homo sapiens]" 79.35 224 100.00 100.00 7.90e-44 GB AAA58474 "rapamycin-binding protein [Homo sapiens]" 79.35 219 100.00 100.00 7.61e-44 GB AAA58475 "FK506-binding protein 25 [Homo sapiens]" 79.35 224 100.00 100.00 7.90e-44 GB AAH16288 "FK506 binding protein 3, 25kDa [Homo sapiens]" 79.35 224 100.00 100.00 7.90e-44 REF NP_001033201 "peptidyl-prolyl cis-trans isomerase FKBP3 [Bos taurus]" 79.35 224 97.26 100.00 9.91e-43 REF NP_001100206 "peptidyl-prolyl cis-trans isomerase FKBP3 [Rattus norvegicus]" 79.35 224 97.26 100.00 1.08e-42 REF NP_001231086 "peptidyl-prolyl cis-trans isomerase FKBP3 [Sus scrofa]" 79.35 224 97.26 100.00 9.81e-43 REF NP_001270679 "uncharacterized protein LOC101866842 [Macaca fascicularis]" 79.35 224 100.00 100.00 8.99e-44 REF NP_002004 "peptidyl-prolyl cis-trans isomerase FKBP3 [Homo sapiens]" 79.35 224 100.00 100.00 7.90e-44 SP O46638 "RecName: Full=Peptidyl-prolyl cis-trans isomerase FKBP3; Short=PPIase FKBP3; AltName: Full=25 kDa FK506-binding protein; Short=" 79.35 224 98.63 100.00 2.70e-43 SP P26884 "RecName: Full=Peptidyl-prolyl cis-trans isomerase FKBP3; Short=PPIase FKBP3; AltName: Full=25 kDa FK506-binding protein; Short=" 79.35 224 97.26 100.00 9.91e-43 SP Q00688 "RecName: Full=Peptidyl-prolyl cis-trans isomerase FKBP3; Short=PPIase FKBP3; AltName: Full=25 kDa FK506-binding protein; Short=" 79.35 224 100.00 100.00 7.90e-44 TPG DAA17319 "TPA: FK506 binding protein 3, 25kDa [Bos taurus]" 79.35 224 97.26 100.00 9.91e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $FKBP3-N Human 9606 Eukaryota Metazoa Homo sapiens 'FKBP3, FKBP25' 'The entity studied comprises residues 1-73 of the intact FKBP3 protein.' 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 $FKBP3-N 'recombinant technology' . Escherichia coli 'BL-21(DE3) CodonPlus' pET28aLIC 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 $FKBP3-N 12.5 mg/ml '[U-100% 13C; U-100% 15N]' TRIS 10 mM 'natural abundance' NaCl 500 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_MDD_NMR _Saveframe_category software _Name MDD_NMR _Version . loop_ _Vendor _Address _Electronic_address 'Orekhov V' ; Swedish NMR centre Gothenburg, Sweden ; orov@nmr.gu.se stop_ loop_ _Task processing stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'MD water refinement' stop_ _Details . save_ save_ABACUS _Saveframe_category software _Name ABACUS _Version . loop_ _Vendor _Address _Electronic_address 'Alexander Lemak' 'CGC, University Health Network, Toronto, Canada' alemak@uhnres.utoronto.ca stop_ loop_ _Task 'chemical shift assignment' 'noe assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian500 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_Bruker800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_IPAP_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D IPAP HNCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; 10 mM deuterated TRIS 0.5 M NaCl ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.5 . M pH 7.0 . pH pressure 1 . atm temperature 398 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 FKBP3-N _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 20 20 MET H H 8.422 0.000 1 2 20 20 MET HA H 4.496 0.000 1 3 20 20 MET HB2 H 2.129 0.000 2 4 20 20 MET HB3 H 2.010 0.000 2 5 20 20 MET HG2 H 2.539 0.000 2 6 20 20 MET HG3 H 2.625 0.000 2 7 20 20 MET C C 175.986 0.000 1 8 20 20 MET CA C 55.524 0.000 1 9 20 20 MET CB C 32.766 0.000 1 10 20 20 MET CG C 32.026 0.000 1 11 20 20 MET N N 122.258 0.000 1 12 21 21 ALA H H 8.230 0.000 1 13 21 21 ALA HA H 4.278 0.000 1 14 21 21 ALA HB H 1.378 0.000 1 15 21 21 ALA CA C 52.479 0.000 1 16 21 21 ALA CB C 19.242 0.000 1 17 21 21 ALA N N 125.031 0.000 1 18 22 22 ALA H H 8.219 0.000 1 19 22 22 ALA HA H 4.273 0.000 1 20 22 22 ALA HB H 1.370 0.000 1 21 22 22 ALA C C 177.258 0.000 1 22 22 22 ALA CA C 52.127 0.000 1 23 22 22 ALA CB C 19.418 0.000 1 24 22 22 ALA N N 123.203 0.000 1 25 23 23 ALA H H 8.213 0.000 1 26 23 23 ALA HA H 4.294 0.000 1 27 23 23 ALA HB H 1.321 0.000 1 28 23 23 ALA C C 177.154 0.000 1 29 23 23 ALA CA C 52.086 0.000 1 30 23 23 ALA CB C 19.252 0.000 1 31 23 23 ALA N N 123.720 0.000 1 32 24 24 VAL H H 7.884 0.000 1 33 24 24 VAL HA H 3.984 0.000 1 34 24 24 VAL HB H 1.752 0.000 1 35 24 24 VAL HG1 H 0.845 0.000 2 36 24 24 VAL HG2 H 0.863 0.000 2 37 24 24 VAL CA C 59.225 0.000 1 38 24 24 VAL CB C 32.364 0.000 1 39 24 24 VAL CG1 C 21.156 0.000 1 40 24 24 VAL CG2 C 20.253 0.000 1 41 24 24 VAL N N 120.285 0.000 1 42 25 25 PRO HA H 4.257 0.000 1 43 25 25 PRO HB2 H 1.663 0.000 2 44 25 25 PRO HB3 H 1.554 0.000 2 45 25 25 PRO HD2 H 3.202 0.000 2 46 25 25 PRO HD3 H 2.222 0.000 2 47 25 25 PRO HG2 H 1.359 0.000 2 48 25 25 PRO HG3 H 1.359 0.000 2 49 25 25 PRO C C 175.315 0.000 1 50 25 25 PRO CA C 62.433 0.000 1 51 25 25 PRO CB C 31.675 0.000 1 52 25 25 PRO CD C 49.732 0.000 1 53 25 25 PRO CG C 27.264 0.000 1 54 26 26 GLN H H 8.214 0.000 1 55 26 26 GLN HA H 4.209 0.000 1 56 26 26 GLN HB2 H 1.873 0.000 2 57 26 26 GLN HB3 H 1.798 0.000 2 58 26 26 GLN HG2 H 2.286 0.000 2 59 26 26 GLN HG3 H 2.241 0.000 2 60 26 26 GLN C C 175.786 0.000 1 61 26 26 GLN CA C 54.709 0.000 1 62 26 26 GLN CB C 30.040 0.000 1 63 26 26 GLN CG C 33.793 0.000 1 64 26 26 GLN N N 118.467 0.000 1 65 27 27 ARG H H 8.384 0.000 1 66 27 27 ARG HA H 3.521 0.000 1 67 27 27 ARG HB2 H 1.327 0.000 2 68 27 27 ARG HB3 H 0.587 0.000 2 69 27 27 ARG HD2 H 2.854 0.000 2 70 27 27 ARG HD3 H 2.664 0.000 2 71 27 27 ARG HG2 H 0.897 0.000 2 72 27 27 ARG HG3 H 0.870 0.000 2 73 27 27 ARG C C 175.469 0.000 1 74 27 27 ARG CA C 55.862 0.000 1 75 27 27 ARG CB C 28.917 0.000 1 76 27 27 ARG CD C 44.046 0.000 1 77 27 27 ARG CG C 27.496 0.000 1 78 27 27 ARG N N 124.803 0.000 1 79 28 28 ALA H H 7.270 0.000 1 80 28 28 ALA HA H 3.969 0.000 1 81 28 28 ALA HB H 0.466 0.000 1 82 28 28 ALA C C 177.157 0.000 1 83 28 28 ALA CA C 52.957 0.000 1 84 28 28 ALA CB C 19.253 0.000 1 85 28 28 ALA N N 128.250 0.000 1 86 29 29 TRP H H 7.142 0.000 1 87 29 29 TRP HA H 5.481 0.000 1 88 29 29 TRP HB2 H 2.742 0.000 2 89 29 29 TRP HB3 H 2.604 0.000 2 90 29 29 TRP HD1 H 6.977 0.000 1 91 29 29 TRP HE1 H 10.136 0.000 1 92 29 29 TRP HE3 H 6.876 0.000 1 93 29 29 TRP HH2 H 7.047 0.000 1 94 29 29 TRP HZ2 H 7.435 0.000 1 95 29 29 TRP HZ3 H 6.617 0.000 1 96 29 29 TRP C C 177.055 0.000 1 97 29 29 TRP CA C 55.437 0.000 1 98 29 29 TRP CB C 31.065 0.000 1 99 29 29 TRP CD1 C 125.581 0.000 1 100 29 29 TRP CE3 C 121.173 0.000 1 101 29 29 TRP CH2 C 122.803 0.000 1 102 29 29 TRP CZ2 C 115.036 0.000 1 103 29 29 TRP CZ3 C 119.642 0.000 1 104 29 29 TRP N N 114.866 0.000 1 105 29 29 TRP NE1 N 130.023 0.000 1 106 30 30 THR H H 8.856 0.000 1 107 30 30 THR HA H 4.537 0.000 1 108 30 30 THR HB H 4.803 0.000 1 109 30 30 THR HG2 H 1.345 0.000 1 110 30 30 THR C C 175.619 0.000 1 111 30 30 THR CA C 60.108 0.000 1 112 30 30 THR CB C 71.289 0.000 1 113 30 30 THR CG2 C 21.877 0.000 1 114 30 30 THR N N 114.413 0.000 1 115 31 31 VAL H H 8.922 0.000 1 116 31 31 VAL HA H 3.656 0.000 1 117 31 31 VAL HB H 2.127 0.000 1 118 31 31 VAL HG1 H 1.013 0.000 2 119 31 31 VAL HG2 H 1.164 0.000 2 120 31 31 VAL C C 177.067 0.000 1 121 31 31 VAL CA C 67.324 0.000 1 122 31 31 VAL CB C 31.187 0.000 1 123 31 31 VAL CG1 C 21.473 0.000 1 124 31 31 VAL CG2 C 22.997 0.000 1 125 31 31 VAL N N 120.599 0.000 1 126 32 32 GLU H H 8.403 0.000 1 127 32 32 GLU HA H 3.891 0.000 1 128 32 32 GLU HB2 H 2.024 0.000 2 129 32 32 GLU HB3 H 1.889 0.000 2 130 32 32 GLU HG2 H 2.353 0.000 2 131 32 32 GLU HG3 H 2.253 0.000 2 132 32 32 GLU C C 179.759 0.000 1 133 32 32 GLU CA C 60.261 0.000 1 134 32 32 GLU CB C 28.903 0.000 1 135 32 32 GLU CG C 36.944 0.000 1 136 32 32 GLU N N 118.262 0.000 1 137 33 33 GLN H H 7.631 0.000 1 138 33 33 GLN HA H 3.903 0.000 1 139 33 33 GLN HB2 H 2.401 0.000 2 140 33 33 GLN HB3 H 1.824 0.000 2 141 33 33 GLN HE21 H 6.926 0.000 2 142 33 33 GLN HE22 H 7.578 0.000 2 143 33 33 GLN HG2 H 2.417 0.000 2 144 33 33 GLN HG3 H 2.417 0.000 2 145 33 33 GLN C C 179.087 0.000 1 146 33 33 GLN CA C 58.872 0.000 1 147 33 33 GLN CB C 28.790 0.000 1 148 33 33 GLN CG C 35.037 0.000 1 149 33 33 GLN N N 118.691 0.000 1 150 33 33 GLN NE2 N 108.810 0.000 1 151 34 34 LEU H H 8.164 0.000 1 152 34 34 LEU HA H 3.543 0.000 1 153 34 34 LEU HB2 H 1.982 0.000 2 154 34 34 LEU HB3 H 1.052 0.000 2 155 34 34 LEU HD1 H 0.594 0.000 2 156 34 34 LEU HD2 H 0.052 0.000 2 157 34 34 LEU HG H 1.490 0.000 1 158 34 34 LEU C C 178.191 0.000 1 159 34 34 LEU CA C 57.602 0.000 1 160 34 34 LEU CB C 43.231 0.000 1 161 34 34 LEU CD1 C 26.944 0.000 1 162 34 34 LEU CD2 C 23.888 0.000 1 163 34 34 LEU CG C 26.473 0.000 1 164 34 34 LEU N N 118.294 0.000 1 165 35 35 ARG H H 7.670 0.000 1 166 35 35 ARG HA H 3.781 0.000 1 167 35 35 ARG HB2 H 1.919 0.000 2 168 35 35 ARG HB3 H 1.678 0.000 2 169 35 35 ARG HD2 H 3.109 0.000 2 170 35 35 ARG HD3 H 3.109 0.000 2 171 35 35 ARG HG2 H 1.476 0.000 2 172 35 35 ARG HG3 H 1.476 0.000 2 173 35 35 ARG C C 176.116 0.000 1 174 35 35 ARG CA C 57.577 0.000 1 175 35 35 ARG CB C 30.578 0.000 1 176 35 35 ARG CD C 43.457 0.000 1 177 35 35 ARG CG C 28.848 0.000 1 178 35 35 ARG N N 113.450 0.000 1 179 36 36 SER H H 7.285 0.000 1 180 36 36 SER HA H 4.290 0.000 1 181 36 36 SER HB2 H 3.977 0.000 2 182 36 36 SER HB3 H 4.069 0.000 2 183 36 36 SER C C 175.474 0.000 1 184 36 36 SER CA C 58.260 0.000 1 185 36 36 SER CB C 64.157 0.000 1 186 36 36 SER N N 115.777 0.000 1 187 37 37 GLU H H 8.953 0.000 1 188 37 37 GLU HA H 4.164 0.000 1 189 37 37 GLU HB2 H 2.083 0.000 2 190 37 37 GLU HB3 H 1.983 0.000 2 191 37 37 GLU HG2 H 2.363 0.000 2 192 37 37 GLU HG3 H 2.320 0.000 2 193 37 37 GLU C C 177.571 0.000 1 194 37 37 GLU CA C 57.698 0.000 1 195 37 37 GLU CB C 29.148 0.000 1 196 37 37 GLU CG C 36.265 0.000 1 197 37 37 GLU N N 124.369 0.000 1 198 38 38 GLN H H 8.058 0.000 1 199 38 38 GLN HA H 4.048 0.000 1 200 38 38 GLN HB2 H 2.123 0.000 2 201 38 38 GLN HB3 H 1.934 0.000 2 202 38 38 GLN HG2 H 2.387 0.000 2 203 38 38 GLN HG3 H 2.368 0.000 2 204 38 38 GLN C C 174.991 0.000 1 205 38 38 GLN CA C 56.998 0.000 1 206 38 38 GLN CB C 28.529 0.000 1 207 38 38 GLN CG C 34.358 0.000 1 208 38 38 GLN N N 115.901 0.000 1 209 39 39 LEU H H 7.159 0.000 1 210 39 39 LEU HA H 4.789 0.000 1 211 39 39 LEU HB2 H 1.580 0.000 2 212 39 39 LEU HB3 H 0.892 0.000 2 213 39 39 LEU HD1 H 0.273 0.000 2 214 39 39 LEU HD2 H -0.466 0.000 2 215 39 39 LEU HG H 0.865 0.000 1 216 39 39 LEU CA C 51.008 0.000 1 217 39 39 LEU CB C 42.464 0.000 1 218 39 39 LEU CD1 C 23.062 0.000 1 219 39 39 LEU CD2 C 24.065 0.000 1 220 39 39 LEU CG C 26.573 0.000 1 221 39 39 LEU N N 123.248 0.000 1 222 40 40 PRO HA H 4.493 0.000 1 223 40 40 PRO HB2 H 2.468 0.000 2 224 40 40 PRO HB3 H 1.927 0.000 2 225 40 40 PRO HD2 H 3.741 0.000 2 226 40 40 PRO HD3 H 4.060 0.000 2 227 40 40 PRO HG2 H 1.990 0.000 2 228 40 40 PRO HG3 H 1.990 0.000 2 229 40 40 PRO C C 177.902 0.000 1 230 40 40 PRO CA C 62.331 0.000 1 231 40 40 PRO CB C 32.785 0.000 1 232 40 40 PRO CD C 51.336 0.000 1 233 40 40 PRO CG C 27.742 0.000 1 234 41 41 LYS H H 8.811 0.000 1 235 41 41 LYS HA H 3.588 0.000 1 236 41 41 LYS HB2 H 2.025 0.000 2 237 41 41 LYS HB3 H 1.509 0.000 2 238 41 41 LYS HD2 H 1.911 0.000 2 239 41 41 LYS HD3 H 1.911 0.000 2 240 41 41 LYS HE2 H 3.074 0.000 2 241 41 41 LYS HE3 H 3.143 0.000 2 242 41 41 LYS HG2 H 1.804 0.000 2 243 41 41 LYS HG3 H 1.201 0.000 2 244 41 41 LYS C C 179.156 0.000 1 245 41 41 LYS CA C 61.074 0.000 1 246 41 41 LYS CB C 32.507 0.000 1 247 41 41 LYS CD C 29.827 0.000 1 248 41 41 LYS CE C 42.028 0.000 1 249 41 41 LYS CG C 26.470 0.000 1 250 41 41 LYS N N 121.490 0.000 1 251 42 42 LYS H H 8.902 0.000 1 252 42 42 LYS HA H 3.842 0.000 1 253 42 42 LYS HB2 H 1.898 0.000 2 254 42 42 LYS HB3 H 1.841 0.000 2 255 42 42 LYS HD2 H 1.742 0.000 2 256 42 42 LYS HD3 H 1.742 0.000 2 257 42 42 LYS HE2 H 2.986 0.000 2 258 42 42 LYS HE3 H 2.986 0.000 2 259 42 42 LYS HG2 H 1.580 0.000 2 260 42 42 LYS HG3 H 1.347 0.000 2 261 42 42 LYS C C 176.946 0.000 1 262 42 42 LYS CA C 60.080 0.000 1 263 42 42 LYS CB C 31.585 0.000 1 264 42 42 LYS CD C 29.378 0.000 1 265 42 42 LYS CE C 42.324 0.000 1 266 42 42 LYS CG C 24.755 0.000 1 267 42 42 LYS N N 115.513 0.000 1 268 43 43 ASP H H 7.260 0.000 1 269 43 43 ASP HA H 4.549 0.000 1 270 43 43 ASP HB2 H 2.697 0.000 2 271 43 43 ASP HB3 H 2.697 0.000 2 272 43 43 ASP C C 179.303 0.000 1 273 43 43 ASP CA C 57.555 0.000 1 274 43 43 ASP CB C 39.925 0.000 1 275 43 43 ASP N N 120.534 0.000 1 276 44 44 ILE H H 7.227 0.000 1 277 44 44 ILE HA H 3.999 0.000 1 278 44 44 ILE HB H 1.861 0.000 1 279 44 44 ILE HD1 H 0.587 0.000 1 280 44 44 ILE HG12 H 1.311 0.000 2 281 44 44 ILE HG13 H 0.161 0.000 2 282 44 44 ILE HG2 H 0.994 0.000 1 283 44 44 ILE C C 178.162 0.000 1 284 44 44 ILE CA C 65.129 0.000 1 285 44 44 ILE CB C 38.709 0.000 1 286 44 44 ILE CD1 C 14.764 0.000 1 287 44 44 ILE CG1 C 26.840 0.000 1 288 44 44 ILE CG2 C 18.049 0.000 1 289 44 44 ILE N N 120.720 0.000 1 290 45 45 ILE H H 8.417 0.000 1 291 45 45 ILE HA H 3.583 0.000 1 292 45 45 ILE HB H 1.784 0.000 1 293 45 45 ILE HD1 H 0.807 0.000 1 294 45 45 ILE HG12 H 0.815 0.000 2 295 45 45 ILE HG13 H 0.815 0.000 2 296 45 45 ILE HG2 H 0.951 0.000 1 297 45 45 ILE C C 177.076 0.000 1 298 45 45 ILE CA C 66.541 0.000 1 299 45 45 ILE CB C 38.091 0.000 1 300 45 45 ILE CD1 C 14.099 0.000 1 301 45 45 ILE CG1 C 30.951 0.000 1 302 45 45 ILE CG2 C 18.822 0.000 1 303 45 45 ILE N N 118.850 0.000 1 304 46 46 LYS H H 8.547 0.000 1 305 46 46 LYS HA H 4.069 0.000 1 306 46 46 LYS HB2 H 2.044 0.000 2 307 46 46 LYS HB3 H 2.098 0.000 2 308 46 46 LYS HD2 H 1.832 0.000 2 309 46 46 LYS HD3 H 1.832 0.000 2 310 46 46 LYS HE2 H 3.073 0.000 2 311 46 46 LYS HE3 H 3.073 0.000 2 312 46 46 LYS HG2 H 1.555 0.000 2 313 46 46 LYS HG3 H 1.635 0.000 2 314 46 46 LYS C C 178.082 0.000 1 315 46 46 LYS CA C 60.303 0.000 1 316 46 46 LYS CB C 32.810 0.000 1 317 46 46 LYS CD C 29.938 0.000 1 318 46 46 LYS CE C 42.182 0.000 1 319 46 46 LYS CG C 24.931 0.000 1 320 46 46 LYS N N 119.855 0.000 1 321 47 47 PHE H H 7.685 0.000 1 322 47 47 PHE HA H 4.549 0.000 1 323 47 47 PHE HB2 H 3.790 0.000 2 324 47 47 PHE HB3 H 3.728 0.000 2 325 47 47 PHE HD1 H 7.450 0.000 1 326 47 47 PHE HD2 H 7.450 0.000 1 327 47 47 PHE HE1 H 7.126 0.000 1 328 47 47 PHE HE2 H 7.126 0.000 1 329 47 47 PHE HZ H 7.034 0.000 1 330 47 47 PHE C C 178.375 0.000 1 331 47 47 PHE CA C 62.495 0.000 1 332 47 47 PHE CB C 39.617 0.000 1 333 47 47 PHE CD1 C 131.756 0.000 1 334 47 47 PHE CD2 C 131.756 0.000 1 335 47 47 PHE CE1 C 131.818 0.000 1 336 47 47 PHE CE2 C 131.818 0.000 1 337 47 47 PHE CZ C 129.329 0.000 1 338 47 47 PHE N N 117.977 0.000 1 339 48 48 LEU H H 8.723 0.000 1 340 48 48 LEU HA H 3.986 0.000 1 341 48 48 LEU HB2 H 2.304 0.000 2 342 48 48 LEU HB3 H 1.445 0.000 2 343 48 48 LEU HD1 H 1.111 0.000 2 344 48 48 LEU HD2 H 1.237 0.000 2 345 48 48 LEU HG H 2.564 0.000 1 346 48 48 LEU C C 178.759 0.000 1 347 48 48 LEU CA C 58.708 0.000 1 348 48 48 LEU CB C 41.773 0.000 1 349 48 48 LEU CD1 C 27.841 0.000 1 350 48 48 LEU CD2 C 24.432 0.000 1 351 48 48 LEU CG C 27.131 0.000 1 352 48 48 LEU N N 119.665 0.000 1 353 49 49 GLN H H 9.123 0.000 1 354 49 49 GLN HA H 4.255 0.000 1 355 49 49 GLN HB2 H 2.063 0.000 2 356 49 49 GLN HB3 H 2.255 0.000 2 357 49 49 GLN HE21 H 7.085 0.000 2 358 49 49 GLN HE22 H 7.931 0.000 2 359 49 49 GLN HG2 H 2.914 0.000 2 360 49 49 GLN HG3 H 2.316 0.000 2 361 49 49 GLN C C 178.043 0.000 1 362 49 49 GLN CA C 59.052 0.000 1 363 49 49 GLN CB C 28.046 0.000 1 364 49 49 GLN CG C 34.805 0.000 1 365 49 49 GLN N N 116.634 0.000 1 366 49 49 GLN NE2 N 108.790 0.000 1 367 50 50 GLU H H 7.968 0.000 1 368 50 50 GLU HA H 4.029 0.000 1 369 50 50 GLU HB2 H 1.940 0.000 2 370 50 50 GLU HB3 H 1.521 0.000 2 371 50 50 GLU HG2 H 2.208 0.000 2 372 50 50 GLU HG3 H 1.810 0.000 2 373 50 50 GLU C C 177.588 0.000 1 374 50 50 GLU CA C 57.877 0.000 1 375 50 50 GLU CB C 29.876 0.000 1 376 50 50 GLU CG C 36.332 0.000 1 377 50 50 GLU N N 116.777 0.000 1 378 51 51 HIS H H 7.344 0.000 1 379 51 51 HIS HA H 4.697 0.000 1 380 51 51 HIS HB2 H 3.009 0.000 2 381 51 51 HIS HB3 H 2.121 0.000 2 382 51 51 HIS HD2 H 7.243 0.000 1 383 51 51 HIS C C 175.289 0.000 1 384 51 51 HIS CA C 57.454 0.000 1 385 51 51 HIS CB C 31.245 0.000 1 386 51 51 HIS CD2 C 119.336 0.000 1 387 51 51 HIS N N 112.045 0.000 1 388 52 52 GLY H H 8.768 0.000 1 389 52 52 GLY HA2 H 4.216 0.000 2 390 52 52 GLY HA3 H 3.380 0.000 2 391 52 52 GLY C C 172.112 0.000 1 392 52 52 GLY CA C 44.624 0.000 1 393 52 52 GLY N N 109.849 0.000 1 394 53 53 SER H H 8.364 0.000 1 395 53 53 SER HA H 4.290 0.000 1 396 53 53 SER HB2 H 4.305 0.000 2 397 53 53 SER HB3 H 3.706 0.000 2 398 53 53 SER C C 174.000 0.000 1 399 53 53 SER CA C 57.823 0.000 1 400 53 53 SER CB C 64.299 0.000 1 401 53 53 SER N N 118.006 0.000 1 402 54 54 ASP H H 9.114 0.000 1 403 54 54 ASP HA H 4.410 0.000 1 404 54 54 ASP HB2 H 2.717 0.000 2 405 54 54 ASP HB3 H 2.717 0.000 2 406 54 54 ASP C C 179.016 0.000 1 407 54 54 ASP CA C 58.341 0.000 1 408 54 54 ASP CB C 39.832 0.000 1 409 54 54 ASP N N 122.130 0.000 1 410 55 55 SER H H 8.537 0.000 1 411 55 55 SER HA H 4.224 0.000 1 412 55 55 SER HB2 H 3.955 0.000 2 413 55 55 SER HB3 H 3.892 0.000 2 414 55 55 SER C C 176.781 0.000 1 415 55 55 SER CA C 60.967 0.000 1 416 55 55 SER CB C 61.848 0.000 1 417 55 55 SER N N 114.490 0.000 1 418 56 56 PHE H H 7.869 0.000 1 419 56 56 PHE HA H 4.075 0.000 1 420 56 56 PHE HB2 H 3.523 0.000 2 421 56 56 PHE HB3 H 3.007 0.000 2 422 56 56 PHE HD1 H 7.052 0.000 1 423 56 56 PHE HD2 H 7.052 0.000 1 424 56 56 PHE C C 177.617 0.000 1 425 56 56 PHE CA C 62.117 0.000 1 426 56 56 PHE CB C 39.211 0.000 1 427 56 56 PHE CD1 C 131.734 0.000 1 428 56 56 PHE CD2 C 131.734 0.000 1 429 56 56 PHE N N 126.827 0.000 1 430 57 57 LEU H H 8.883 0.000 1 431 57 57 LEU HA H 3.743 0.000 1 432 57 57 LEU HB2 H 2.072 0.000 2 433 57 57 LEU HB3 H 1.094 0.000 2 434 57 57 LEU HD2 H 0.933 0.000 2 435 57 57 LEU HG H 1.090 0.000 1 436 57 57 LEU C C 179.846 0.000 1 437 57 57 LEU CA C 57.874 0.000 1 438 57 57 LEU CB C 41.812 0.000 1 439 57 57 LEU CD2 C 22.283 0.000 1 440 57 57 LEU CG C 27.298 0.000 1 441 57 57 LEU N N 120.673 0.000 1 442 58 58 ALA H H 8.586 0.000 1 443 58 58 ALA HA H 4.083 0.000 1 444 58 58 ALA HB H 1.537 0.000 1 445 58 58 ALA C C 181.928 0.000 1 446 58 58 ALA CA C 55.216 0.000 1 447 58 58 ALA CB C 18.154 0.000 1 448 58 58 ALA N N 122.291 0.000 1 449 59 59 GLU H H 8.006 0.000 1 450 59 59 GLU HA H 3.876 0.000 1 451 59 59 GLU HB2 H 2.074 0.000 2 452 59 59 GLU HB3 H 1.840 0.000 2 453 59 59 GLU HG2 H 2.280 0.000 2 454 59 59 GLU HG3 H 1.861 0.000 2 455 59 59 GLU C C 177.692 0.000 1 456 59 59 GLU CA C 58.939 0.000 1 457 59 59 GLU CB C 29.526 0.000 1 458 59 59 GLU CG C 35.877 0.000 1 459 59 59 GLU N N 119.967 0.000 1 460 60 60 HIS H H 7.103 0.000 1 461 60 60 HIS HA H 4.455 0.000 1 462 60 60 HIS HB2 H 3.204 0.000 2 463 60 60 HIS HB3 H 2.204 0.000 2 464 60 60 HIS C C 172.858 0.000 1 465 60 60 HIS CA C 57.040 0.000 1 466 60 60 HIS CB C 30.125 0.000 1 467 60 60 HIS N N 113.629 0.000 1 468 61 61 LYS H H 7.828 0.000 1 469 61 61 LYS HA H 4.084 0.000 1 470 61 61 LYS HB2 H 2.073 0.000 2 471 61 61 LYS HB3 H 1.927 0.000 2 472 61 61 LYS HD2 H 1.722 0.000 2 473 61 61 LYS HD3 H 1.639 0.000 2 474 61 61 LYS HE2 H 2.981 0.000 2 475 61 61 LYS HE3 H 2.981 0.000 2 476 61 61 LYS HG2 H 1.342 0.000 2 477 61 61 LYS HG3 H 1.686 0.000 2 478 61 61 LYS C C 176.812 0.000 1 479 61 61 LYS CA C 57.528 0.000 1 480 61 61 LYS CB C 28.313 0.000 1 481 61 61 LYS CD C 29.006 0.000 1 482 61 61 LYS CE C 42.217 0.000 1 483 61 61 LYS CG C 25.136 0.000 1 484 61 61 LYS N N 117.116 0.000 1 485 62 62 LEU H H 8.351 0.000 1 486 62 62 LEU HA H 4.610 0.000 1 487 62 62 LEU HB2 H 1.821 0.000 2 488 62 62 LEU HB3 H 1.524 0.000 2 489 62 62 LEU HD1 H 0.782 0.000 2 490 62 62 LEU HD2 H 0.741 0.000 2 491 62 62 LEU HG H 1.720 0.000 1 492 62 62 LEU C C 175.348 0.000 1 493 62 62 LEU CA C 53.250 0.000 1 494 62 62 LEU CB C 44.157 0.000 1 495 62 62 LEU CD1 C 28.215 0.000 1 496 62 62 LEU CD2 C 23.562 0.000 1 497 62 62 LEU CG C 25.753 0.000 1 498 62 62 LEU N N 115.836 0.000 1 499 63 63 LEU H H 7.423 0.000 1 500 63 63 LEU HA H 4.358 0.000 1 501 63 63 LEU HB2 H 1.620 0.000 2 502 63 63 LEU HB3 H 1.476 0.000 2 503 63 63 LEU HD1 H 0.933 0.000 2 504 63 63 LEU HD2 H 0.912 0.000 2 505 63 63 LEU HG H 1.357 0.000 1 506 63 63 LEU C C 176.840 0.000 1 507 63 63 LEU CA C 54.627 0.000 1 508 63 63 LEU CB C 42.947 0.000 1 509 63 63 LEU CD1 C 25.237 0.000 1 510 63 63 LEU CD2 C 24.443 0.000 1 511 63 63 LEU CG C 26.847 0.000 1 512 63 63 LEU N N 118.920 0.000 1 513 64 64 GLY H H 8.318 0.000 1 514 64 64 GLY HA2 H 4.285 0.000 2 515 64 64 GLY HA3 H 3.709 0.000 2 516 64 64 GLY C C 172.866 0.000 1 517 64 64 GLY CA C 43.600 0.000 1 518 64 64 GLY N N 109.728 0.000 1 519 65 65 ASN H H 8.512 0.000 1 520 65 65 ASN HA H 4.614 0.000 1 521 65 65 ASN HB2 H 2.941 0.000 2 522 65 65 ASN HB3 H 2.820 0.000 2 523 65 65 ASN C C 177.499 0.000 1 524 65 65 ASN CA C 53.952 0.000 1 525 65 65 ASN CB C 39.228 0.000 1 526 65 65 ASN N N 118.391 0.000 1 527 66 66 ILE H H 8.925 0.000 1 528 66 66 ILE HA H 3.601 0.000 1 529 66 66 ILE HB H 1.949 0.000 1 530 66 66 ILE HD1 H 1.005 0.000 1 531 66 66 ILE HG12 H 1.731 0.000 2 532 66 66 ILE HG13 H 1.103 0.000 2 533 66 66 ILE HG2 H 0.997 0.000 1 534 66 66 ILE C C 176.269 0.000 1 535 66 66 ILE CA C 66.129 0.000 1 536 66 66 ILE CB C 37.801 0.000 1 537 66 66 ILE CD1 C 13.879 0.000 1 538 66 66 ILE CG1 C 29.544 0.000 1 539 66 66 ILE CG2 C 17.225 0.000 1 540 66 66 ILE N N 126.957 0.000 1 541 67 67 LYS H H 8.203 0.000 1 542 67 67 LYS HA H 4.011 0.000 1 543 67 67 LYS HB2 H 1.872 0.000 2 544 67 67 LYS HB3 H 1.800 0.000 2 545 67 67 LYS HD2 H 1.777 0.000 2 546 67 67 LYS HD3 H 1.777 0.000 2 547 67 67 LYS HE2 H 3.043 0.000 2 548 67 67 LYS HE3 H 3.043 0.000 2 549 67 67 LYS HG2 H 1.548 0.000 2 550 67 67 LYS HG3 H 1.394 0.000 2 551 67 67 LYS C C 178.871 0.000 1 552 67 67 LYS CA C 59.508 0.000 1 553 67 67 LYS CB C 32.124 0.000 1 554 67 67 LYS CD C 29.395 0.000 1 555 67 67 LYS CE C 42.097 0.000 1 556 67 67 LYS CG C 25.285 0.000 1 557 67 67 LYS N N 118.984 0.000 1 558 68 68 ASN H H 7.655 0.000 1 559 68 68 ASN HA H 4.586 0.000 1 560 68 68 ASN HB2 H 2.928 0.000 2 561 68 68 ASN HB3 H 2.928 0.000 2 562 68 68 ASN C C 178.083 0.000 1 563 68 68 ASN CA C 55.588 0.000 1 564 68 68 ASN CB C 38.370 0.000 1 565 68 68 ASN N N 117.201 0.000 1 566 69 69 VAL H H 8.370 0.000 1 567 69 69 VAL HA H 3.737 0.000 1 568 69 69 VAL HB H 1.928 0.000 1 569 69 69 VAL HG1 H 0.953 0.000 2 570 69 69 VAL HG2 H 0.718 0.000 2 571 69 69 VAL C C 178.131 0.000 1 572 69 69 VAL CA C 65.583 0.000 1 573 69 69 VAL CB C 32.012 0.000 1 574 69 69 VAL CG1 C 22.593 0.000 1 575 69 69 VAL CG2 C 21.903 0.000 1 576 69 69 VAL N N 121.529 0.000 1 577 70 70 ALA H H 8.532 0.000 1 578 70 70 ALA HA H 3.843 0.000 1 579 70 70 ALA HB H 1.417 0.000 1 580 70 70 ALA C C 177.821 0.000 1 581 70 70 ALA CA C 54.942 0.000 1 582 70 70 ALA CB C 18.279 0.000 1 583 70 70 ALA N N 119.473 0.000 1 584 71 71 LYS H H 7.231 0.000 1 585 71 71 LYS HA H 4.199 0.000 1 586 71 71 LYS HB2 H 2.025 0.000 2 587 71 71 LYS HB3 H 2.025 0.000 2 588 71 71 LYS HD2 H 1.764 0.000 2 589 71 71 LYS HD3 H 1.764 0.000 2 590 71 71 LYS HE2 H 3.047 0.000 2 591 71 71 LYS HE3 H 3.047 0.000 2 592 71 71 LYS HG2 H 1.536 0.000 2 593 71 71 LYS HG3 H 1.709 0.000 2 594 71 71 LYS C C 178.462 0.000 1 595 71 71 LYS CA C 58.549 0.000 1 596 71 71 LYS CB C 32.925 0.000 1 597 71 71 LYS CD C 29.536 0.000 1 598 71 71 LYS CE C 42.249 0.000 1 599 71 71 LYS CG C 25.056 0.000 1 600 71 71 LYS N N 113.983 0.000 1 601 72 72 THR H H 7.441 0.000 1 602 72 72 THR HA H 4.369 0.000 1 603 72 72 THR HB H 4.399 0.000 1 604 72 72 THR HG2 H 1.219 0.000 1 605 72 72 THR C C 174.270 0.000 1 606 72 72 THR CA C 61.985 0.000 1 607 72 72 THR CB C 69.611 0.000 1 608 72 72 THR CG2 C 21.758 0.000 1 609 72 72 THR N N 107.225 0.000 1 610 73 73 ALA H H 7.852 0.000 1 611 73 73 ALA HA H 4.703 0.000 1 612 73 73 ALA HB H 1.335 0.000 1 613 73 73 ALA C C 175.839 0.000 1 614 73 73 ALA CA C 51.384 0.000 1 615 73 73 ALA CB C 19.864 0.000 1 616 73 73 ALA N N 125.801 0.000 1 617 74 74 ASN H H 8.493 0.000 1 618 74 74 ASN HA H 4.895 0.000 1 619 74 74 ASN HB2 H 3.201 0.000 2 620 74 74 ASN HB3 H 2.900 0.000 2 621 74 74 ASN HD21 H 6.933 0.000 2 622 74 74 ASN HD22 H 7.657 0.000 2 623 74 74 ASN CA C 51.097 0.000 1 624 74 74 ASN CB C 39.784 0.000 1 625 74 74 ASN N N 119.294 0.000 1 626 74 74 ASN ND2 N 112.918 0.000 1 627 75 75 LYS HA H 3.909 0.000 1 628 75 75 LYS HB2 H 2.065 0.000 2 629 75 75 LYS HB3 H 1.701 0.000 2 630 75 75 LYS HD2 H 1.585 0.000 2 631 75 75 LYS HD3 H 1.585 0.000 2 632 75 75 LYS HE2 H 2.931 0.000 2 633 75 75 LYS HE3 H 2.764 0.000 2 634 75 75 LYS HG2 H 1.420 0.000 2 635 75 75 LYS HG3 H 1.630 0.000 2 636 75 75 LYS C C 177.876 0.000 1 637 75 75 LYS CA C 60.131 0.000 1 638 75 75 LYS CB C 32.183 0.000 1 639 75 75 LYS CD C 28.595 0.000 1 640 75 75 LYS CE C 41.947 0.000 1 641 75 75 LYS CG C 25.904 0.000 1 642 76 76 ASP H H 8.378 0.000 1 643 76 76 ASP HA H 4.342 0.000 1 644 76 76 ASP HB2 H 2.701 0.000 2 645 76 76 ASP HB3 H 2.701 0.000 2 646 76 76 ASP C C 178.884 0.000 1 647 76 76 ASP CA C 58.175 0.000 1 648 76 76 ASP CB C 40.082 0.000 1 649 76 76 ASP N N 118.660 0.000 1 650 77 77 HIS H H 8.069 0.000 1 651 77 77 HIS HA H 4.488 0.000 1 652 77 77 HIS HB2 H 3.379 0.000 2 653 77 77 HIS HB3 H 3.338 0.000 2 654 77 77 HIS HD2 H 6.880 0.000 1 655 77 77 HIS C C 178.487 0.000 1 656 77 77 HIS CA C 59.144 0.000 1 657 77 77 HIS CB C 31.718 0.000 1 658 77 77 HIS CD2 C 116.766 0.000 1 659 77 77 HIS N N 120.004 0.000 1 660 78 78 LEU H H 7.921 0.000 1 661 78 78 LEU HA H 4.015 0.000 1 662 78 78 LEU HB2 H 2.066 0.000 2 663 78 78 LEU HB3 H 2.066 0.000 2 664 78 78 LEU HD1 H 0.839 0.000 2 665 78 78 LEU HD2 H 0.749 0.000 2 666 78 78 LEU HG H 2.022 0.000 1 667 78 78 LEU C C 178.251 0.000 1 668 78 78 LEU CA C 57.484 0.000 1 669 78 78 LEU CB C 41.279 0.000 1 670 78 78 LEU CD1 C 26.509 0.000 1 671 78 78 LEU CD2 C 23.238 0.000 1 672 78 78 LEU CG C 26.162 0.000 1 673 78 78 LEU N N 118.355 0.000 1 674 79 79 VAL H H 8.762 0.000 1 675 79 79 VAL HA H 3.568 0.000 1 676 79 79 VAL HB H 2.313 0.000 1 677 79 79 VAL HG1 H 0.982 0.000 2 678 79 79 VAL HG2 H 0.998 0.000 2 679 79 79 VAL C C 177.672 0.000 1 680 79 79 VAL CA C 67.211 0.000 1 681 79 79 VAL CB C 31.807 0.000 1 682 79 79 VAL CG1 C 22.008 0.000 1 683 79 79 VAL CG2 C 23.348 0.000 1 684 79 79 VAL N N 121.024 0.000 1 685 80 80 THR H H 7.871 0.000 1 686 80 80 THR HA H 3.967 0.000 1 687 80 80 THR HB H 4.297 0.000 1 688 80 80 THR HG2 H 1.166 0.000 1 689 80 80 THR C C 176.648 0.000 1 690 80 80 THR CA C 66.685 0.000 1 691 80 80 THR CB C 68.378 0.000 1 692 80 80 THR CG2 C 21.997 0.000 1 693 80 80 THR N N 115.751 0.000 1 694 81 81 ALA H H 8.259 0.000 1 695 81 81 ALA HA H 3.558 0.000 1 696 81 81 ALA HB H 1.174 0.000 1 697 81 81 ALA C C 178.122 0.000 1 698 81 81 ALA CA C 55.562 0.000 1 699 81 81 ALA CB C 18.462 0.000 1 700 81 81 ALA N N 123.175 0.000 1 701 82 82 TYR H H 8.848 0.000 1 702 82 82 TYR HA H 4.212 0.000 1 703 82 82 TYR HB2 H 3.381 0.000 2 704 82 82 TYR HB3 H 3.084 0.000 2 705 82 82 TYR HD1 H 7.172 0.000 1 706 82 82 TYR HD2 H 7.172 0.000 1 707 82 82 TYR HE1 H 6.676 0.000 1 708 82 82 TYR HE2 H 6.676 0.000 1 709 82 82 TYR C C 176.833 0.000 1 710 82 82 TYR CA C 62.678 0.000 1 711 82 82 TYR CB C 39.338 0.000 1 712 82 82 TYR CD1 C 133.180 0.000 1 713 82 82 TYR CD2 C 133.180 0.000 1 714 82 82 TYR CE1 C 119.488 0.000 1 715 82 82 TYR CE2 C 119.488 0.000 1 716 82 82 TYR N N 120.000 0.000 1 717 83 83 ASN H H 8.661 0.000 1 718 83 83 ASN HA H 4.651 0.000 1 719 83 83 ASN HB2 H 3.094 0.000 2 720 83 83 ASN HB3 H 3.023 0.000 2 721 83 83 ASN HD21 H 6.014 0.000 2 722 83 83 ASN HD22 H 7.795 0.000 2 723 83 83 ASN C C 178.839 0.000 1 724 83 83 ASN CA C 56.247 0.000 1 725 83 83 ASN CB C 37.416 0.000 1 726 83 83 ASN N N 116.093 0.000 1 727 83 83 ASN ND2 N 110.259 0.000 1 728 84 84 HIS H H 8.922 0.000 1 729 84 84 HIS HA H 4.632 0.000 1 730 84 84 HIS HB2 H 3.579 0.000 2 731 84 84 HIS HB3 H 3.472 0.000 2 732 84 84 HIS C C 178.642 0.000 1 733 84 84 HIS CA C 58.623 0.000 1 734 84 84 HIS CB C 30.787 0.000 1 735 84 84 HIS N N 120.065 0.000 1 736 85 85 LEU H H 8.617 0.000 1 737 85 85 LEU HA H 2.990 0.000 1 738 85 85 LEU HB2 H 1.653 0.000 2 739 85 85 LEU HB3 H 0.925 0.000 2 740 85 85 LEU HD1 H 0.321 0.000 2 741 85 85 LEU HD2 H -0.591 0.000 2 742 85 85 LEU HG H 0.246 0.000 1 743 85 85 LEU C C 177.190 0.000 1 744 85 85 LEU CA C 58.501 0.000 1 745 85 85 LEU CB C 39.341 0.000 1 746 85 85 LEU CD1 C 25.786 0.000 1 747 85 85 LEU CD2 C 22.247 0.000 1 748 85 85 LEU CG C 25.626 0.000 1 749 85 85 LEU N N 123.894 0.000 1 750 86 86 PHE H H 6.994 0.000 1 751 86 86 PHE HA H 3.952 0.000 1 752 86 86 PHE HB2 H 3.280 0.000 2 753 86 86 PHE HB3 H 2.767 0.000 2 754 86 86 PHE HD1 H 7.323 0.000 1 755 86 86 PHE HD2 H 7.323 0.000 1 756 86 86 PHE HE1 H 6.766 0.000 1 757 86 86 PHE HE2 H 6.766 0.000 1 758 86 86 PHE HZ H 6.975 0.000 1 759 86 86 PHE C C 177.882 0.000 1 760 86 86 PHE CA C 62.514 0.000 1 761 86 86 PHE CB C 39.511 0.000 1 762 86 86 PHE CD1 C 131.570 0.000 1 763 86 86 PHE CD2 C 131.570 0.000 1 764 86 86 PHE CE1 C 131.725 0.000 1 765 86 86 PHE CE2 C 131.725 0.000 1 766 86 86 PHE CZ C 128.350 0.000 1 767 86 86 PHE N N 113.121 0.000 1 768 87 87 GLU H H 8.419 0.000 1 769 87 87 GLU HA H 4.200 0.000 1 770 87 87 GLU HB2 H 2.148 0.000 2 771 87 87 GLU HB3 H 2.256 0.000 2 772 87 87 GLU HG2 H 2.454 0.000 2 773 87 87 GLU HG3 H 2.310 0.000 2 774 87 87 GLU C C 178.563 0.000 1 775 87 87 GLU CA C 59.120 0.000 1 776 87 87 GLU CB C 30.489 0.000 1 777 87 87 GLU CG C 36.091 0.000 1 778 87 87 GLU N N 119.755 0.000 1 779 88 88 THR H H 7.925 0.000 1 780 88 88 THR HA H 4.206 0.000 1 781 88 88 THR HB H 4.064 0.000 1 782 88 88 THR HG2 H 1.140 0.000 1 783 88 88 THR C C 175.030 0.000 1 784 88 88 THR CA C 62.422 0.000 1 785 88 88 THR CB C 70.812 0.000 1 786 88 88 THR CG2 C 21.554 0.000 1 787 88 88 THR N N 106.136 0.000 1 788 89 89 LYS H H 7.723 0.000 1 789 89 89 LYS HA H 3.035 0.000 1 790 89 89 LYS HB2 H 2.002 0.000 2 791 89 89 LYS HB3 H 1.732 0.000 2 792 89 89 LYS HD2 H 1.857 0.000 2 793 89 89 LYS HD3 H 1.776 0.000 2 794 89 89 LYS HE2 H 3.128 0.000 2 795 89 89 LYS HE3 H 3.128 0.000 2 796 89 89 LYS HG2 H 1.360 0.000 2 797 89 89 LYS HG3 H 1.360 0.000 2 798 89 89 LYS C C 176.913 0.000 1 799 89 89 LYS CA C 56.788 0.000 1 800 89 89 LYS CB C 28.624 0.000 1 801 89 89 LYS CD C 29.502 0.000 1 802 89 89 LYS CE C 42.543 0.000 1 803 89 89 LYS CG C 25.130 0.000 1 804 89 89 LYS N N 117.845 0.000 1 805 90 90 ARG H H 6.332 0.000 1 806 90 90 ARG HA H 4.336 0.000 1 807 90 90 ARG HB2 H 2.129 0.000 2 808 90 90 ARG HB3 H 2.129 0.000 2 809 90 90 ARG HD2 H 3.319 0.000 2 810 90 90 ARG HD3 H 3.125 0.000 2 811 90 90 ARG HG2 H 1.548 0.000 2 812 90 90 ARG HG3 H 1.483 0.000 2 813 90 90 ARG C C 174.488 0.000 1 814 90 90 ARG CA C 55.547 0.000 1 815 90 90 ARG CB C 28.525 0.000 1 816 90 90 ARG CD C 44.376 0.000 1 817 90 90 ARG CG C 26.382 0.000 1 818 90 90 ARG N N 122.103 0.000 1 819 91 91 PHE H H 7.137 0.000 1 820 91 91 PHE HA H 4.953 0.000 1 821 91 91 PHE HB2 H 3.497 0.000 2 822 91 91 PHE HB3 H 2.627 0.000 2 823 91 91 PHE HD1 H 7.052 0.000 1 824 91 91 PHE HD2 H 7.052 0.000 1 825 91 91 PHE HE1 H 6.658 0.000 1 826 91 91 PHE HE2 H 6.658 0.000 1 827 91 91 PHE C C 176.575 0.000 1 828 91 91 PHE CA C 56.312 0.000 1 829 91 91 PHE CB C 40.511 0.000 1 830 91 91 PHE CD1 C 131.071 0.000 1 831 91 91 PHE CD2 C 131.071 0.000 1 832 91 91 PHE CE1 C 130.952 0.000 1 833 91 91 PHE CE2 C 130.952 0.000 1 834 91 91 PHE N N 118.562 0.000 1 835 92 92 LYS H H 7.846 0.000 1 836 92 92 LYS N N 126.474 0.000 1 stop_ save_