data_18844 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ubiquitin-like domain-containing C-terminal domain phosphatase (UBLCP1) ; _BMRB_accession_number 18844 _BMRB_flat_file_name bmr18844.str _Entry_type original _Submission_date 2012-11-19 _Accession_date 2012-11-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Weontae . . 2 Yun Ji-Hye . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 463 "13C chemical shifts" 258 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-05-30 original author . stop_ _Original_release_date 2013-05-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure and Rpn1 Interaction of the UBL Domain of Human RNA Polymerase II C-Terminal Domain Phosphatase.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23667555 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yun Ji-Hye . . 2 Ko Sunggeon . . 3 Lee Chung-Kyung . . 4 Cheong Hae-Kap . . 5 Cheong Chaejoon . . 6 Yoon Jong-Bok . . 7 Lee Weontae . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 8 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e62981 _Page_last e62981 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name UBLCP1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label UBLCP1 $entity_1 PL $PL LL5_1 $entity_LL5 LL5_2 $entity_LL5 LL5_3 $entity_LL5 LL5_4 $entity_LL5 LL5_5 $entity_LL5 ORI $ORI stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 8997.747 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; MALPIIVKWGGQEYSVTTLS EDDTVLDLKQFLKTLTGVLP ERQKLLGLKVKGKPAENDVK LGALKLKPNTKIMMMGTREE SX ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 LEU 4 PRO 5 ILE 6 ILE 7 VAL 8 LYS 9 TRP 10 GLY 11 GLY 12 GLN 13 GLU 14 TYR 15 SER 16 VAL 17 THR 18 THR 19 LEU 20 SER 21 GLU 22 ASP 23 ASP 24 THR 25 VAL 26 LEU 27 ASP 28 LEU 29 LYS 30 GLN 31 PHE 32 LEU 33 LYS 34 THR 35 LEU 36 THR 37 GLY 38 VAL 39 LEU 40 PRO 41 GLU 42 ARG 43 GLN 44 LYS 45 LEU 46 LEU 47 GLY 48 LEU 49 LYS 50 VAL 51 LYS 52 GLY 53 LYS 54 PRO 55 ALA 56 GLU 57 ASN 58 ASP 59 VAL 60 LYS 61 LEU 62 GLY 63 ALA 64 LEU 65 LYS 66 LEU 67 LYS 68 PRO 69 ASN 70 THR 71 LYS 72 ILE 73 MET 74 MET 75 MET 76 GLY 77 THR 78 ARG 79 GLU 80 GLU 81 SER 82 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 16899 UBLCP1 98.78 81 98.77 100.00 5.61e-48 BMRB 16908 UBLCP1 98.78 81 100.00 100.00 1.57e-48 BMRB 17805 UBIQUITIN-LIKE_DOMAIN-CONTAINING_CTD_PHOSPHATASE_1 98.78 81 100.00 100.00 1.57e-48 PDB 1V5T "Solution Structure Of The Ubiquitin-Like Domain From Mouse Hypothetical 8430435i17rik Protein" 96.34 90 97.47 97.47 9.49e-46 PDB 2KX3 "The Solution Structure Of The Mutant Of Ubl Domain Of Ublcp1, I5m" 98.78 81 98.77 100.00 5.61e-48 PDB 2LGD "The High Resolution Structure Of Ubiquitin Like Domain Of Ublcp1" 98.78 83 100.00 100.00 1.61e-48 PDB 2M17 "Ubiquitin-like Domain-containing C-terminal Domain Phosphatase (ublcp1)" 98.78 82 100.00 100.00 1.62e-48 DBJ BAB71628 "unnamed protein product [Homo sapiens]" 98.78 318 100.00 100.00 4.52e-46 DBJ BAC31711 "unnamed protein product [Mus musculus]" 98.78 318 100.00 100.00 3.46e-46 DBJ BAC34039 "unnamed protein product [Mus musculus]" 98.78 318 100.00 100.00 3.46e-46 DBJ BAE28110 "unnamed protein product [Mus musculus]" 98.78 318 100.00 100.00 3.46e-46 DBJ BAI46037 "ubiquitin-like domain containing CTD phosphatase 1 [synthetic construct]" 98.78 318 100.00 100.00 4.10e-46 EMBL CAH93392 "hypothetical protein [Pongo abelii]" 98.78 318 100.00 100.00 4.61e-46 GB AAH13425 "Ubiquitin-like domain containing CTD phosphatase 1 [Homo sapiens]" 98.78 318 100.00 100.00 4.10e-46 GB AAH85111 "Ubiquitin-like domain containing CTD phosphatase 1 [Mus musculus]" 98.78 318 100.00 100.00 3.46e-46 GB AAH89210 "Ubiquitin-like domain containing CTD phosphatase 1 [Rattus norvegicus]" 98.78 318 98.77 100.00 1.08e-45 GB AAI05395 "Ubiquitin-like domain containing CTD phosphatase 1 [Bos taurus]" 98.78 318 100.00 100.00 4.10e-46 GB AAI06094 "Ubiquitin-like domain containing CTD phosphatase 1 [Mus musculus]" 98.78 318 100.00 100.00 3.46e-46 REF NP_001014139 "ubiquitin-like domain-containing CTD phosphatase 1 [Rattus norvegicus]" 98.78 318 98.77 100.00 1.08e-45 REF NP_001039459 "ubiquitin-like domain-containing CTD phosphatase 1 [Bos taurus]" 98.78 318 100.00 100.00 4.10e-46 REF NP_001126990 "ubiquitin-like domain-containing CTD phosphatase 1 [Pongo abelii]" 98.78 318 100.00 100.00 4.61e-46 REF NP_001253320 "ubiquitin-like domain-containing CTD phosphatase 1 [Macaca mulatta]" 98.78 318 100.00 100.00 4.10e-46 REF NP_077795 "ubiquitin-like domain-containing CTD phosphatase 1 [Mus musculus]" 98.78 318 100.00 100.00 3.46e-46 SP Q2KJD7 "RecName: Full=Ubiquitin-like domain-containing CTD phosphatase 1; AltName: Full=Nuclear proteasome inhibitor UBLCP1" 98.78 318 100.00 100.00 4.10e-46 SP Q5FWT7 "RecName: Full=Ubiquitin-like domain-containing CTD phosphatase 1; AltName: Full=Nuclear proteasome inhibitor UBLCP1" 98.78 318 98.77 100.00 1.08e-45 SP Q5R4C4 "RecName: Full=Ubiquitin-like domain-containing CTD phosphatase 1; AltName: Full=Nuclear proteasome inhibitor UBLCP1" 98.78 318 100.00 100.00 4.61e-46 SP Q8BGR9 "RecName: Full=Ubiquitin-like domain-containing CTD phosphatase 1; AltName: Full=Nuclear proteasome inhibitor UBLCP1" 98.78 318 100.00 100.00 3.46e-46 SP Q8WVY7 "RecName: Full=Ubiquitin-like domain-containing CTD phosphatase 1; AltName: Full=Nuclear proteasome inhibitor UBLCP1" 98.78 318 100.00 100.00 4.10e-46 TPG DAA27217 "TPA: ubiquitin-like domain-containing CTD phosphatase 1 [Bos taurus]" 98.78 318 100.00 100.00 4.10e-46 stop_ save_ ############# # Ligands # ############# save_LL5 _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one _BMRB_code LL5 _PDB_code LL5 _Molecular_mass 334.436 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C22 C22 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C19 C19 C . 0 . ? N33 N33 N . 0 . ? C7 C7 C . 0 . ? O32 O32 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C6 C6 C . 0 . ? C5 C5 C . 0 . ? C4 C4 C . 0 . ? C14 C14 C . 0 . ? N23 N23 N . 0 . ? O26 O26 O . 0 . ? N25 N25 N . 0 . ? C24 C24 C . 0 . ? C27 C27 C . 0 . ? C31 C31 C . 0 . ? C30 C30 C . 0 . ? C29 C29 C . 0 . ? S28 S28 S . 0 . ? H22 H22 H . 0 . ? H22A H22A H . 0 . ? H22B H22B H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H21A H21A H . 0 . ? H21B H21B H . 0 . ? H19 H19 H . 0 . ? HN33 HN33 H . 0 . ? HN3A HN3A H . 0 . ? H2 H2 H . 0 . ? H2A H2A H . 0 . ? H3 H3 H . 0 . ? H3A H3A H . 0 . ? H6 H6 H . 0 . ? H6A H6A H . 0 . ? H5 H5 H . 0 . ? H5A H5A H . 0 . ? H4 H4 H . 0 . ? H31 H31 H . 0 . ? H30 H30 H . 0 . ? H29 H29 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C22 C20 ? ? SING C22 H22 ? ? SING C22 H22A ? ? SING C22 H22B ? ? SING C20 C19 ? ? SING C20 C21 ? ? SING C20 H20 ? ? SING C21 H21 ? ? SING C21 H21A ? ? SING C21 H21B ? ? SING C7 C19 ? ? SING N33 C19 ? ? SING C19 H19 ? ? SING N33 HN33 ? ? SING N33 HN3A ? ? DOUB O32 C7 ? ? SING C7 N1 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING C3 C2 ? ? SING C2 H2 ? ? SING C2 H2A ? ? SING C4 C3 ? ? SING C3 H3 ? ? SING C3 H3A ? ? SING C5 C6 ? ? SING C6 H6 ? ? SING C6 H6A ? ? SING C5 C4 ? ? SING C5 H5 ? ? SING C5 H5A ? ? SING C14 C4 ? ? SING C4 H4 ? ? SING O26 C14 ? ? DOUB C14 N23 ? ? SING C24 N23 ? ? SING N25 O26 ? ? DOUB N25 C24 ? ? SING C24 C27 ? ? SING S28 C27 ? ? DOUB C27 C31 ? ? SING C30 C31 ? ? SING C31 H31 ? ? DOUB C29 C30 ? ? SING C30 H30 ? ? SING S28 C29 ? ? SING C29 H29 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . 'pGEX 4T-1' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.6 mM [U-15N] $entity_1 0.6 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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 refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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 pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _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' '3D HNCA' '3D HNCACB' '3D HNCO' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HBHA(CO)NH' 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 UBLCP1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.412 0.003 . 2 1 1 MET HB2 H 1.930 0.016 . 3 1 1 MET HB3 H 1.930 0.016 . 4 1 1 MET H H 8.962 0.002 . 5 1 1 MET CA C 55.355 0.007 . 6 1 1 MET CB C 33.581 0.052 . 7 1 1 MET N N 120.525 0.046 . 8 2 2 ALA H H 8.410 0.002 . 9 2 2 ALA HA H 4.033 0.005 . 10 2 2 ALA HB H 1.202 0.004 . 11 2 2 ALA CA C 53.215 0.026 . 12 2 2 ALA CB C 19.376 0.023 . 13 2 2 ALA N N 126.014 0.052 . 14 3 3 LEU H H 8.271 0.003 . 15 3 3 LEU HA H 4.646 0.004 . 16 3 3 LEU HB2 H 1.430 0.009 . 17 3 3 LEU HB3 H 1.048 0.093 . 18 3 3 LEU HG H 1.395 0.005 . 19 3 3 LEU HD1 H 0.622 0.003 . 20 3 3 LEU CA C 51.817 0.032 . 21 3 3 LEU CB C 43.557 0.032 . 22 3 3 LEU CG C 27.410 0.001 . 23 3 3 LEU CD1 C 25.969 0.028 . 24 3 3 LEU N N 123.255 0.040 . 25 4 4 PRO HA H 4.606 0.003 . 26 4 4 PRO HB2 H 1.886 0.002 . 27 4 4 PRO HB3 H 2.021 0.006 . 28 4 4 PRO HG2 H 2.000 0.003 . 29 4 4 PRO HG3 H 1.902 0.004 . 30 4 4 PRO HD2 H 3.516 0.006 . 31 4 4 PRO HD3 H 3.516 0.006 . 32 4 4 PRO CA C 63.240 0.022 . 33 4 4 PRO CB C 32.070 0.081 . 34 4 4 PRO CG C 28.149 0.002 . 35 4 4 PRO CD C 50.521 0.001 . 36 5 5 ILE H H 8.317 0.005 . 37 5 5 ILE HA H 4.359 0.005 . 38 5 5 ILE HB H 1.555 0.006 . 39 5 5 ILE HG12 H 1.507 0.004 . 40 5 5 ILE HG13 H 0.878 0.004 . 41 5 5 ILE HG2 H 0.729 0.005 . 42 5 5 ILE HD1 H 0.605 0.007 . 43 5 5 ILE CA C 60.833 0.030 . 44 5 5 ILE CB C 43.943 0.098 . 45 5 5 ILE CG1 C 27.203 0.031 . 46 5 5 ILE CG2 C 18.205 0.015 . 47 5 5 ILE CD1 C 14.599 0.010 . 48 5 5 ILE N N 122.161 0.029 . 49 6 6 ILE H H 8.408 0.006 . 50 6 6 ILE HA H 4.921 0.004 . 51 6 6 ILE HB H 1.545 0.006 . 52 6 6 ILE HG12 H 1.350 0.005 . 53 6 6 ILE HG13 H 0.976 0.006 . 54 6 6 ILE HG2 H 0.690 0.008 . 55 6 6 ILE HD1 H 0.689 0.006 . 56 6 6 ILE CA C 59.865 0.074 . 57 6 6 ILE CB C 40.264 0.053 . 58 6 6 ILE CG1 C 28.159 0.030 . 59 6 6 ILE CG2 C 18.042 0.023 . 60 6 6 ILE CD1 C 13.314 0.015 . 61 6 6 ILE N N 125.649 0.071 . 62 7 7 VAL H H 9.155 0.005 . 63 7 7 VAL HA H 4.930 0.006 . 64 7 7 VAL HB H 1.861 0.006 . 65 7 7 VAL HG1 H 0.840 0.002 . 66 7 7 VAL CA C 60.363 0.065 . 67 7 7 VAL CB C 34.759 0.047 . 68 7 7 VAL CG1 C 21.786 0.015 . 69 7 7 VAL N N 125.741 0.049 . 70 8 8 LYS H H 9.174 0.003 . 71 8 8 LYS HA H 5.232 0.006 . 72 8 8 LYS HB2 H 2.006 0.007 . 73 8 8 LYS HB3 H 1.553 0.007 . 74 8 8 LYS HG2 H 1.331 0.003 . 75 8 8 LYS HG3 H 1.286 0.003 . 76 8 8 LYS HD2 H 1.582 0.005 . 77 8 8 LYS HD3 H 1.582 0.005 . 78 8 8 LYS HE2 H 2.856 0.006 . 79 8 8 LYS HE3 H 2.784 0.003 . 80 8 8 LYS CA C 55.275 0.014 . 81 8 8 LYS CB C 34.935 0.035 . 82 8 8 LYS CG C 25.461 0.019 . 83 8 8 LYS CD C 29.787 0.015 . 84 8 8 LYS N N 128.098 0.027 . 85 9 9 TRP H H 8.844 0.006 . 86 9 9 TRP HA H 5.185 0.002 . 87 9 9 TRP HB2 H 3.237 0.002 . 88 9 9 TRP HB3 H 3.116 0.002 . 89 9 9 TRP HD1 H 6.949 0.009 . 90 9 9 TRP HE1 H 10.238 0.000 . 91 9 9 TRP HE3 H 7.605 0.002 . 92 9 9 TRP HZ2 H 7.662 0.004 . 93 9 9 TRP CA C 57.734 0.040 . 94 9 9 TRP CB C 31.561 0.048 . 95 9 9 TRP N N 125.952 0.081 . 96 9 9 TRP NE1 N 128.679 0.000 . 97 10 10 GLY H H 8.683 0.005 . 98 10 10 GLY HA2 H 3.309 0.004 . 99 10 10 GLY HA3 H 3.132 0.002 . 100 10 10 GLY CA C 47.101 0.050 . 101 10 10 GLY N N 117.044 0.042 . 102 11 11 GLY H H 8.600 0.005 . 103 11 11 GLY HA2 H 3.863 0.007 . 104 11 11 GLY HA3 H 3.749 0.002 . 105 11 11 GLY CA C 45.460 0.030 . 106 11 11 GLY N N 109.364 0.048 . 107 12 12 GLN H H 7.865 0.002 . 108 12 12 GLN HA H 4.483 0.007 . 109 12 12 GLN HB2 H 2.124 0.005 . 110 12 12 GLN HB3 H 1.808 0.005 . 111 12 12 GLN HG2 H 2.047 0.002 . 112 12 12 GLN HG3 H 2.047 0.002 . 113 12 12 GLN CA C 54.502 0.041 . 114 12 12 GLN CB C 32.178 0.033 . 115 12 12 GLN CG C 32.510 0.003 . 116 12 12 GLN N N 119.388 0.023 . 117 13 13 GLU H H 8.172 0.002 . 118 13 13 GLU HA H 4.880 0.003 . 119 13 13 GLU HB2 H 1.648 0.014 . 120 13 13 GLU HB3 H 1.648 0.014 . 121 13 13 GLU HG2 H 2.118 0.003 . 122 13 13 GLU HG3 H 1.801 0.006 . 123 13 13 GLU CA C 55.655 0.026 . 124 13 13 GLU CB C 32.306 0.073 . 125 13 13 GLU CG C 37.597 0.020 . 126 13 13 GLU N N 119.756 0.053 . 127 14 14 TYR H H 9.381 0.006 . 128 14 14 TYR HA H 4.601 0.005 . 129 14 14 TYR HB2 H 2.791 0.007 . 130 14 14 TYR HB3 H 2.680 0.028 . 131 14 14 TYR HD1 H 7.111 0.000 . 132 14 14 TYR HE1 H 6.955 0.002 . 133 14 14 TYR CA C 57.246 0.049 . 134 14 14 TYR CB C 40.544 0.050 . 135 14 14 TYR N N 122.812 0.030 . 136 15 15 SER H H 8.802 0.004 . 137 15 15 SER HA H 4.747 0.006 . 138 15 15 SER HB2 H 3.714 0.004 . 139 15 15 SER HB3 H 3.714 0.004 . 140 15 15 SER CA C 58.099 0.071 . 141 15 15 SER CB C 63.394 0.052 . 142 15 15 SER N N 118.339 0.042 . 143 16 16 VAL H H 9.005 0.004 . 144 16 16 VAL HA H 4.205 0.005 . 145 16 16 VAL HB H 2.022 0.006 . 146 16 16 VAL HG1 H 0.737 0.006 . 147 16 16 VAL HG2 H 0.465 0.006 . 148 16 16 VAL CA C 62.344 0.044 . 149 16 16 VAL CB C 32.528 0.053 . 150 16 16 VAL CG1 C 20.319 0.045 . 151 16 16 VAL CG2 C 20.730 0.010 . 152 16 16 VAL N N 128.611 0.028 . 153 17 17 THR H H 8.746 0.005 . 154 17 17 THR HA H 4.533 0.010 . 155 17 17 THR HB H 4.389 0.007 . 156 17 17 THR HG2 H 1.016 0.004 . 157 17 17 THR CA C 62.331 0.047 . 158 17 17 THR CB C 70.040 0.073 . 159 17 17 THR CG2 C 21.863 0.004 . 160 17 17 THR N N 116.170 0.030 . 161 18 18 THR H H 6.812 0.003 . 162 18 18 THR HA H 4.173 0.003 . 163 18 18 THR HB H 4.270 0.003 . 164 18 18 THR HG2 H 1.012 0.003 . 165 18 18 THR CA C 61.772 0.063 . 166 18 18 THR CB C 69.121 0.048 . 167 18 18 THR CG2 C 22.475 0.012 . 168 18 18 THR N N 107.517 0.048 . 169 19 19 LEU H H 8.388 0.002 . 170 19 19 LEU HA H 4.583 0.006 . 171 19 19 LEU HB2 H 1.579 0.005 . 172 19 19 LEU HB3 H 1.273 0.008 . 173 19 19 LEU HG H 1.189 0.004 . 174 19 19 LEU HD1 H 0.569 0.011 . 175 19 19 LEU HD2 H 0.555 0.006 . 176 19 19 LEU CA C 54.180 0.022 . 177 19 19 LEU CB C 42.711 0.025 . 178 19 19 LEU CG C 27.283 0.010 . 179 19 19 LEU CD1 C 27.131 0.050 . 180 19 19 LEU CD2 C 23.389 0.019 . 181 19 19 LEU N N 123.019 0.024 . 182 20 20 SER H H 9.714 0.003 . 183 20 20 SER HA H 4.863 0.004 . 184 20 20 SER HB2 H 3.793 0.008 . 185 20 20 SER HB3 H 3.624 0.006 . 186 20 20 SER CA C 56.832 0.024 . 187 20 20 SER CB C 67.845 0.036 . 188 20 20 SER N N 117.870 0.034 . 189 21 21 GLU H H 8.491 0.005 . 190 21 21 GLU HA H 3.740 0.009 . 191 21 21 GLU HB2 H 1.940 0.005 . 192 21 21 GLU HB3 H 1.940 0.005 . 193 21 21 GLU HG2 H 2.355 0.004 . 194 21 21 GLU HG3 H 2.046 0.005 . 195 21 21 GLU CA C 59.134 0.011 . 196 21 21 GLU CB C 30.854 0.016 . 197 21 21 GLU CG C 37.949 0.019 . 198 21 21 GLU N N 116.130 0.069 . 199 22 22 ASP H H 7.936 0.002 . 200 22 22 ASP HA H 4.650 0.004 . 201 22 22 ASP HB2 H 2.713 0.008 . 202 22 22 ASP HB3 H 2.282 0.007 . 203 22 22 ASP CA C 55.156 0.042 . 204 22 22 ASP CB C 42.579 0.039 . 205 22 22 ASP N N 115.741 0.024 . 206 23 23 ASP H H 7.313 0.003 . 207 23 23 ASP HA H 4.841 0.002 . 208 23 23 ASP HB2 H 2.832 0.006 . 209 23 23 ASP HB3 H 2.832 0.006 . 210 23 23 ASP CA C 55.223 0.045 . 211 23 23 ASP CB C 42.782 0.065 . 212 23 23 ASP N N 119.945 0.027 . 213 24 24 THR H H 9.630 0.004 . 214 24 24 THR HA H 5.328 0.005 . 215 24 24 THR HB H 4.574 0.009 . 216 24 24 THR HG2 H 1.065 0.003 . 217 24 24 THR CA C 60.989 0.037 . 218 24 24 THR CB C 74.287 0.090 . 219 24 24 THR CG2 C 22.168 0.011 . 220 24 24 THR N N 107.918 0.049 . 221 25 25 VAL H H 8.260 0.003 . 222 25 25 VAL HA H 3.334 0.003 . 223 25 25 VAL HB H 2.268 0.007 . 224 25 25 VAL HG1 H 0.812 0.003 . 225 25 25 VAL HG2 H 0.741 0.005 . 226 25 25 VAL CA C 67.626 0.021 . 227 25 25 VAL CB C 32.149 0.068 . 228 25 25 VAL CG1 C 24.442 0.044 . 229 25 25 VAL CG2 C 21.711 0.033 . 230 25 25 VAL N N 120.192 0.050 . 231 26 26 LEU H H 8.523 0.003 . 232 26 26 LEU HA H 3.872 0.006 . 233 26 26 LEU HB2 H 1.727 0.004 . 234 26 26 LEU HB3 H 1.208 0.004 . 235 26 26 LEU HG H 1.459 0.006 . 236 26 26 LEU HD1 H 0.779 0.006 . 237 26 26 LEU HD2 H 0.804 0.005 . 238 26 26 LEU CA C 58.592 0.019 . 239 26 26 LEU CB C 41.716 0.039 . 240 26 26 LEU CG C 27.024 0.027 . 241 26 26 LEU CD1 C 25.810 0.010 . 242 26 26 LEU CD2 C 22.569 0.036 . 243 26 26 LEU N N 119.941 0.049 . 244 27 27 ASP H H 7.581 0.005 . 245 27 27 ASP HA H 4.273 0.003 . 246 27 27 ASP HB2 H 3.127 0.007 . 247 27 27 ASP HB3 H 2.514 0.003 . 248 27 27 ASP CA C 58.663 0.036 . 249 27 27 ASP CB C 40.931 0.029 . 250 27 27 ASP N N 118.322 0.028 . 251 28 28 LEU H H 7.837 0.005 . 252 28 28 LEU HA H 4.083 0.005 . 253 28 28 LEU HB2 H 2.377 0.004 . 254 28 28 LEU HB3 H 1.203 0.005 . 255 28 28 LEU HG H 1.432 0.003 . 256 28 28 LEU HD1 H 0.808 0.004 . 257 28 28 LEU HD2 H 0.682 0.003 . 258 28 28 LEU CA C 58.772 0.024 . 259 28 28 LEU CB C 41.225 0.033 . 260 28 28 LEU CG C 27.837 0.006 . 261 28 28 LEU CD1 C 23.700 0.000 . 262 28 28 LEU CD2 C 26.705 0.005 . 263 28 28 LEU N N 122.021 0.038 . 264 29 29 LYS H H 8.467 0.004 . 265 29 29 LYS HA H 4.520 0.005 . 266 29 29 LYS HB2 H 1.909 0.003 . 267 29 29 LYS HB3 H 1.358 0.005 . 268 29 29 LYS HG2 H 1.501 0.004 . 269 29 29 LYS HG3 H 1.501 0.004 . 270 29 29 LYS HD2 H 1.578 0.002 . 271 29 29 LYS HD3 H 1.412 0.006 . 272 29 29 LYS HE2 H 2.627 0.007 . 273 29 29 LYS HE3 H 2.565 0.002 . 274 29 29 LYS CA C 59.787 0.021 . 275 29 29 LYS CB C 34.297 0.048 . 276 29 29 LYS CG C 26.295 0.005 . 277 29 29 LYS CD C 30.301 0.030 . 278 29 29 LYS N N 119.086 0.048 . 279 30 30 GLN H H 9.049 0.005 . 280 30 30 GLN HA H 3.932 0.003 . 281 30 30 GLN HB2 H 2.130 0.006 . 282 30 30 GLN HB3 H 2.049 0.005 . 283 30 30 GLN HG2 H 2.477 0.005 . 284 30 30 GLN HG3 H 2.297 0.005 . 285 30 30 GLN CA C 59.663 0.025 . 286 30 30 GLN CB C 27.806 0.034 . 287 30 30 GLN CG C 33.829 0.029 . 288 30 30 GLN N N 119.268 0.026 . 289 31 31 PHE H H 8.039 0.003 . 290 31 31 PHE HA H 4.218 0.004 . 291 31 31 PHE HB2 H 3.158 0.009 . 292 31 31 PHE HB3 H 3.158 0.009 . 293 31 31 PHE HD1 H 7.020 0.006 . 294 31 31 PHE CA C 61.967 0.022 . 295 31 31 PHE CB C 39.374 0.050 . 296 31 31 PHE N N 121.690 0.036 . 297 32 32 LEU H H 8.776 0.004 . 298 32 32 LEU HA H 3.637 0.004 . 299 32 32 LEU HB2 H 2.181 0.005 . 300 32 32 LEU HB3 H 0.745 0.009 . 301 32 32 LEU HG H 1.826 0.007 . 302 32 32 LEU HD1 H 0.754 0.007 . 303 32 32 LEU HD2 H 0.545 0.006 . 304 32 32 LEU CA C 57.708 0.048 . 305 32 32 LEU CB C 41.270 0.036 . 306 32 32 LEU CG C 27.568 0.048 . 307 32 32 LEU CD1 C 26.420 0.001 . 308 32 32 LEU CD2 C 22.100 0.022 . 309 32 32 LEU N N 118.232 0.039 . 310 33 33 LYS H H 8.237 0.003 . 311 33 33 LYS HA H 3.802 0.008 . 312 33 33 LYS HB2 H 2.010 0.005 . 313 33 33 LYS HB3 H 1.675 0.006 . 314 33 33 LYS HG2 H 1.203 0.003 . 315 33 33 LYS HG3 H 0.983 0.007 . 316 33 33 LYS HD2 H 1.497 0.009 . 317 33 33 LYS HD3 H 1.373 0.005 . 318 33 33 LYS HE2 H 2.735 0.002 . 319 33 33 LYS CA C 60.116 0.021 . 320 33 33 LYS CB C 31.701 0.033 . 321 33 33 LYS CG C 24.887 0.050 . 322 33 33 LYS CD C 29.513 0.035 . 323 33 33 LYS N N 125.920 0.019 . 324 34 34 THR H H 7.281 0.004 . 325 34 34 THR HA H 3.773 0.007 . 326 34 34 THR HB H 4.027 0.006 . 327 34 34 THR HG2 H 1.101 0.002 . 328 34 34 THR CA C 65.749 0.048 . 329 34 34 THR CB C 68.620 0.083 . 330 34 34 THR CG2 C 22.068 0.013 . 331 34 34 THR N N 114.544 0.028 . 332 35 35 LEU H H 6.752 0.004 . 333 35 35 LEU HA H 4.018 0.003 . 334 35 35 LEU HB2 H 1.118 0.006 . 335 35 35 LEU HB3 H 1.045 0.004 . 336 35 35 LEU HG H 1.172 0.003 . 337 35 35 LEU HD1 H 0.614 0.007 . 338 35 35 LEU HD2 H 0.620 0.006 . 339 35 35 LEU CA C 57.015 0.028 . 340 35 35 LEU CB C 44.003 0.029 . 341 35 35 LEU CG C 26.566 0.079 . 342 35 35 LEU CD1 C 25.790 0.001 . 343 35 35 LEU CD2 C 22.495 0.050 . 344 35 35 LEU N N 117.590 0.043 . 345 36 36 THR H H 7.675 0.004 . 346 36 36 THR HA H 3.967 0.002 . 347 36 36 THR HB H 2.435 0.006 . 348 36 36 THR HG2 H 0.126 0.002 . 349 36 36 THR CA C 62.756 0.032 . 350 36 36 THR CB C 72.343 0.058 . 351 36 36 THR CG2 C 20.417 0.011 . 352 36 36 THR N N 104.865 0.048 . 353 37 37 GLY H H 7.971 0.005 . 354 37 37 GLY HA2 H 4.039 0.008 . 355 37 37 GLY HA3 H 3.532 0.005 . 356 37 37 GLY CA C 45.559 0.016 . 357 37 37 GLY N N 109.795 0.042 . 358 38 38 VAL H H 7.533 0.005 . 359 38 38 VAL HA H 3.638 0.005 . 360 38 38 VAL HB H 1.175 0.004 . 361 38 38 VAL HG1 H 0.598 0.003 . 362 38 38 VAL HG2 H 0.041 0.004 . 363 38 38 VAL CA C 62.437 0.022 . 364 38 38 VAL CB C 31.390 0.063 . 365 38 38 VAL CG1 C 22.264 0.027 . 366 38 38 VAL CG2 C 22.061 0.012 . 367 38 38 VAL N N 122.557 0.046 . 368 39 39 LEU H H 8.634 0.009 . 369 39 39 LEU HA H 3.994 0.004 . 370 39 39 LEU HB2 H 1.588 0.007 . 371 39 39 LEU HB3 H 1.322 0.006 . 372 39 39 LEU HG H 1.748 0.003 . 373 39 39 LEU HD1 H 0.844 0.006 . 374 39 39 LEU HD2 H 0.800 0.005 . 375 39 39 LEU CA C 54.437 0.020 . 376 39 39 LEU CB C 40.557 0.038 . 377 39 39 LEU CG C 27.462 0.007 . 378 39 39 LEU CD1 C 25.515 0.065 . 379 39 39 LEU CD2 C 22.806 0.018 . 380 39 39 LEU N N 127.828 0.019 . 381 40 40 PRO HA H 3.839 0.005 . 382 40 40 PRO HB2 H 1.863 0.004 . 383 40 40 PRO HB3 H 1.863 0.004 . 384 40 40 PRO HG2 H 2.155 0.002 . 385 40 40 PRO HG3 H 1.500 0.003 . 386 40 40 PRO HD2 H 3.519 0.007 . 387 40 40 PRO HD3 H 3.519 0.007 . 388 40 40 PRO CA C 66.989 0.069 . 389 40 40 PRO CB C 32.322 0.039 . 390 40 40 PRO CG C 27.880 0.023 . 391 40 40 PRO CD C 50.532 0.001 . 392 41 41 GLU H H 9.746 0.005 . 393 41 41 GLU HA H 4.071 0.006 . 394 41 41 GLU HB2 H 1.967 0.003 . 395 41 41 GLU HB3 H 1.967 0.003 . 396 41 41 GLU HG2 H 2.205 0.003 . 397 41 41 GLU HG3 H 2.205 0.003 . 398 41 41 GLU CA C 58.938 0.020 . 399 41 41 GLU CB C 28.824 0.033 . 400 41 41 GLU CG C 36.788 0.039 . 401 41 41 GLU N N 114.752 0.039 . 402 42 42 ARG H H 7.938 0.005 . 403 42 42 ARG HA H 4.315 0.005 . 404 42 42 ARG HB2 H 2.132 0.005 . 405 42 42 ARG HB3 H 1.731 0.007 . 406 42 42 ARG HG2 H 1.620 0.004 . 407 42 42 ARG HG3 H 1.433 0.007 . 408 42 42 ARG HD2 H 3.192 0.005 . 409 42 42 ARG HD3 H 3.192 0.005 . 410 42 42 ARG CA C 55.448 0.037 . 411 42 42 ARG CB C 31.105 0.039 . 412 42 42 ARG CG C 28.081 0.032 . 413 42 42 ARG N N 118.145 0.044 . 414 43 43 GLN H H 7.034 0.004 . 415 43 43 GLN HA H 4.251 0.005 . 416 43 43 GLN HB2 H 1.642 0.009 . 417 43 43 GLN HB3 H 1.642 0.009 . 418 43 43 GLN HG2 H 2.260 0.002 . 419 43 43 GLN HG3 H 1.846 0.005 . 420 43 43 GLN CA C 56.537 0.035 . 421 43 43 GLN CB C 30.992 0.043 . 422 43 43 GLN CG C 33.714 0.015 . 423 43 43 GLN N N 118.250 0.034 . 424 44 44 LYS H H 8.806 0.003 . 425 44 44 LYS HA H 4.464 0.006 . 426 44 44 LYS HB2 H 1.672 0.008 . 427 44 44 LYS HB3 H 1.672 0.008 . 428 44 44 LYS HG2 H 1.351 0.005 . 429 44 44 LYS HG3 H 1.205 0.004 . 430 44 44 LYS HD2 H 1.626 0.010 . 431 44 44 LYS HD3 H 1.626 0.010 . 432 44 44 LYS HE2 H 2.868 0.001 . 433 44 44 LYS CA C 55.552 0.052 . 434 44 44 LYS CB C 34.325 0.056 . 435 44 44 LYS CG C 25.132 0.025 . 436 44 44 LYS CD C 29.805 0.017 . 437 44 44 LYS N N 122.693 0.033 . 438 45 45 LEU H H 8.704 0.002 . 439 45 45 LEU HA H 4.943 0.005 . 440 45 45 LEU HB2 H 1.810 0.006 . 441 45 45 LEU HB3 H 1.040 0.006 . 442 45 45 LEU HG H 1.444 0.004 . 443 45 45 LEU HD1 H 0.743 0.005 . 444 45 45 LEU HD2 H 0.655 0.003 . 445 45 45 LEU CA C 53.542 0.021 . 446 45 45 LEU CB C 41.821 0.034 . 447 45 45 LEU CD1 C 26.893 0.019 . 448 45 45 LEU CD2 C 23.357 0.031 . 449 45 45 LEU N N 124.806 0.062 . 450 46 46 LEU H H 8.751 0.004 . 451 46 46 LEU HA H 4.358 0.006 . 452 46 46 LEU HB2 H 1.710 0.003 . 453 46 46 LEU HB3 H 1.552 0.004 . 454 46 46 LEU HG H 1.573 0.004 . 455 46 46 LEU HD1 H 0.859 0.004 . 456 46 46 LEU HD2 H 0.791 0.005 . 457 46 46 LEU CA C 55.759 0.047 . 458 46 46 LEU CB C 42.526 0.040 . 459 46 46 LEU CG C 27.850 0.001 . 460 46 46 LEU CD1 C 25.437 0.024 . 461 46 46 LEU CD2 C 23.705 0.014 . 462 46 46 LEU N N 124.709 0.038 . 463 47 47 GLY H H 8.300 0.003 . 464 47 47 GLY HA2 H 4.167 0.003 . 465 47 47 GLY HA3 H 3.651 0.006 . 466 47 47 GLY CA C 45.560 0.097 . 467 47 47 GLY N N 109.276 0.036 . 468 48 48 LEU H H 7.581 0.002 . 469 48 48 LEU HA H 4.590 0.006 . 470 48 48 LEU HB2 H 1.791 0.004 . 471 48 48 LEU HB3 H 1.222 0.009 . 472 48 48 LEU HG H 1.424 0.007 . 473 48 48 LEU HD1 H 0.731 0.002 . 474 48 48 LEU HD2 H 0.743 0.006 . 475 48 48 LEU CA C 53.945 0.045 . 476 48 48 LEU CB C 41.414 0.046 . 477 48 48 LEU CG C 26.780 0.050 . 478 48 48 LEU CD1 C 26.385 0.024 . 479 48 48 LEU CD2 C 24.095 0.083 . 480 48 48 LEU N N 119.707 0.035 . 481 49 49 LYS H H 8.606 0.008 . 482 49 49 LYS HA H 4.852 0.004 . 483 49 49 LYS HB2 H 1.543 0.005 . 484 49 49 LYS HB3 H 1.318 0.006 . 485 49 49 LYS HG2 H 1.117 0.004 . 486 49 49 LYS HG3 H 0.929 0.006 . 487 49 49 LYS HD2 H 1.373 0.004 . 488 49 49 LYS HD3 H 1.373 0.004 . 489 49 49 LYS HE2 H 2.761 0.002 . 490 49 49 LYS CA C 55.663 0.045 . 491 49 49 LYS CB C 37.581 0.035 . 492 49 49 LYS CG C 25.451 0.005 . 493 49 49 LYS CD C 29.855 0.017 . 494 49 49 LYS N N 124.527 0.045 . 495 50 50 VAL H H 8.799 0.003 . 496 50 50 VAL HA H 4.113 0.005 . 497 50 50 VAL HB H 1.882 0.005 . 498 50 50 VAL HG2 H 0.862 0.004 . 499 50 50 VAL CA C 61.865 0.038 . 500 50 50 VAL CB C 34.734 0.063 . 501 50 50 VAL CG2 C 21.316 0.009 . 502 50 50 VAL N N 119.184 0.036 . 503 51 51 LYS H H 9.451 0.009 . 504 51 51 LYS HA H 3.824 0.005 . 505 51 51 LYS HB2 H 1.932 0.006 . 506 51 51 LYS HB3 H 1.748 0.005 . 507 51 51 LYS HG2 H 1.373 0.002 . 508 51 51 LYS HG3 H 1.373 0.002 . 509 51 51 LYS HD2 H 1.642 0.002 . 510 51 51 LYS HD3 H 1.642 0.002 . 511 51 51 LYS HE2 H 2.907 0.005 . 512 51 51 LYS CA C 57.407 0.044 . 513 51 51 LYS CB C 30.655 0.022 . 514 51 51 LYS CG C 25.703 0.023 . 515 51 51 LYS CD C 29.363 0.035 . 516 51 51 LYS N N 127.069 0.143 . 517 52 52 GLY H H 8.512 0.009 . 518 52 52 GLY HA2 H 4.096 0.006 . 519 52 52 GLY HA3 H 3.498 0.006 . 520 52 52 GLY CA C 45.810 0.011 . 521 52 52 GLY N N 102.671 0.051 . 522 53 53 LYS H H 7.781 0.004 . 523 53 53 LYS HA H 4.829 0.005 . 524 53 53 LYS HB2 H 1.808 0.005 . 525 53 53 LYS HB3 H 1.654 0.004 . 526 53 53 LYS HG2 H 1.415 0.007 . 527 53 53 LYS HG3 H 1.364 0.004 . 528 53 53 LYS HD2 H 1.643 0.004 . 529 53 53 LYS HD3 H 1.643 0.004 . 530 53 53 LYS HE2 H 2.944 0.002 . 531 53 53 LYS CA C 53.616 0.014 . 532 53 53 LYS CB C 33.940 0.020 . 533 53 53 LYS CG C 24.975 0.035 . 534 53 53 LYS CD C 29.251 0.024 . 535 53 53 LYS N N 121.307 0.026 . 536 54 54 PRO HA H 4.376 0.004 . 537 54 54 PRO HB2 H 1.799 0.006 . 538 54 54 PRO HB3 H 2.329 0.006 . 539 54 54 PRO HG2 H 2.111 0.006 . 540 54 54 PRO HG3 H 1.911 0.002 . 541 54 54 PRO HD2 H 3.831 0.004 . 542 54 54 PRO HD3 H 3.540 0.006 . 543 54 54 PRO CA C 63.817 0.017 . 544 54 54 PRO CB C 32.151 0.031 . 545 54 54 PRO CG C 28.450 0.030 . 546 54 54 PRO CD C 50.874 0.016 . 547 55 55 ALA H H 8.114 0.003 . 548 55 55 ALA HA H 4.138 0.004 . 549 55 55 ALA HB H 1.107 0.004 . 550 55 55 ALA CA C 52.664 0.031 . 551 55 55 ALA CB C 20.044 0.023 . 552 55 55 ALA N N 125.654 0.028 . 553 56 56 GLU H H 8.179 0.004 . 554 56 56 GLU HA H 4.215 0.005 . 555 56 56 GLU HB2 H 2.264 0.008 . 556 56 56 GLU HB3 H 1.911 0.005 . 557 56 56 GLU HG2 H 2.372 0.003 . 558 56 56 GLU HG3 H 2.288 0.005 . 559 56 56 GLU CA C 56.089 0.020 . 560 56 56 GLU CB C 31.086 0.024 . 561 56 56 GLU CG C 36.809 0.010 . 562 56 56 GLU N N 122.313 0.037 . 563 57 57 ASN H H 8.504 0.003 . 564 57 57 ASN HA H 4.229 0.004 . 565 57 57 ASN HB2 H 2.792 0.005 . 566 57 57 ASN HB3 H 2.631 0.010 . 567 57 57 ASN CA C 55.199 0.021 . 568 57 57 ASN CB C 39.227 0.021 . 569 57 57 ASN N N 115.140 0.048 . 570 58 58 ASP H H 8.198 0.005 . 571 58 58 ASP HA H 4.488 0.004 . 572 58 58 ASP HB2 H 2.741 0.003 . 573 58 58 ASP HB3 H 2.522 0.003 . 574 58 58 ASP CA C 53.608 0.047 . 575 58 58 ASP CB C 40.304 0.060 . 576 58 58 ASP N N 112.832 0.035 . 577 59 59 VAL H H 7.353 0.003 . 578 59 59 VAL HA H 3.593 0.009 . 579 59 59 VAL HB H 2.024 0.005 . 580 59 59 VAL HG1 H 0.975 0.002 . 581 59 59 VAL HG2 H 0.866 0.005 . 582 59 59 VAL CA C 63.840 0.017 . 583 59 59 VAL CB C 32.322 0.084 . 584 59 59 VAL CG1 C 24.794 0.008 . 585 59 59 VAL CG2 C 21.657 0.009 . 586 59 59 VAL N N 122.073 0.032 . 587 60 60 LYS H H 8.339 0.003 . 588 60 60 LYS HA H 4.447 0.006 . 589 60 60 LYS HB2 H 2.066 0.006 . 590 60 60 LYS HB3 H 1.694 0.005 . 591 60 60 LYS HG2 H 1.540 0.010 . 592 60 60 LYS HG3 H 1.317 0.008 . 593 60 60 LYS HD2 H 1.626 0.007 . 594 60 60 LYS HD3 H 1.626 0.007 . 595 60 60 LYS HE2 H 2.962 0.004 . 596 60 60 LYS CA C 56.185 0.028 . 597 60 60 LYS CB C 33.105 0.043 . 598 60 60 LYS CG C 26.283 0.017 . 599 60 60 LYS CD C 29.890 0.000 . 600 60 60 LYS N N 125.064 0.027 . 601 61 61 LEU H H 9.423 0.006 . 602 61 61 LEU HA H 3.776 0.007 . 603 61 61 LEU HB2 H 1.754 0.006 . 604 61 61 LEU HB3 H 1.044 0.004 . 605 61 61 LEU HG H 1.392 0.006 . 606 61 61 LEU HD1 H 0.683 0.004 . 607 61 61 LEU HD2 H 0.509 0.005 . 608 61 61 LEU CA C 57.987 0.018 . 609 61 61 LEU CB C 40.832 0.040 . 610 61 61 LEU CG C 27.807 0.014 . 611 61 61 LEU CD1 C 26.090 0.001 . 612 61 61 LEU CD2 C 22.557 0.015 . 613 61 61 LEU N N 121.612 0.031 . 614 62 62 GLY H H 9.107 0.009 . 615 62 62 GLY HA2 H 3.994 0.005 . 616 62 62 GLY HA3 H 3.865 0.005 . 617 62 62 GLY CA C 46.772 0.026 . 618 62 62 GLY N N 104.008 0.036 . 619 63 63 ALA H H 7.755 0.008 . 620 63 63 ALA HA H 4.273 0.006 . 621 63 63 ALA HB H 1.471 0.006 . 622 63 63 ALA CA C 53.421 0.034 . 623 63 63 ALA CB C 18.816 0.019 . 624 63 63 ALA N N 122.025 0.031 . 625 64 64 LEU H H 7.214 0.006 . 626 64 64 LEU HA H 4.068 0.006 . 627 64 64 LEU HB2 H 1.492 0.004 . 628 64 64 LEU HB3 H 1.862 0.005 . 629 64 64 LEU HG H 1.646 0.006 . 630 64 64 LEU HD1 H 0.744 0.003 . 631 64 64 LEU HD2 H 0.594 0.005 . 632 64 64 LEU CA C 55.567 0.021 . 633 64 64 LEU CB C 42.136 0.048 . 634 64 64 LEU CG C 26.740 0.001 . 635 64 64 LEU CD1 C 27.496 0.014 . 636 64 64 LEU CD2 C 23.924 0.035 . 637 64 64 LEU N N 115.454 0.049 . 638 65 65 LYS H H 7.642 0.009 . 639 65 65 LYS HA H 3.838 0.004 . 640 65 65 LYS HB2 H 1.917 0.007 . 641 65 65 LYS HB3 H 1.745 0.003 . 642 65 65 LYS HG2 H 1.320 0.005 . 643 65 65 LYS HG3 H 1.248 0.015 . 644 65 65 LYS HD2 H 1.637 0.005 . 645 65 65 LYS HD3 H 1.596 0.002 . 646 65 65 LYS HE2 H 2.927 0.005 . 647 65 65 LYS CA C 56.737 0.048 . 648 65 65 LYS CB C 29.307 0.027 . 649 65 65 LYS CG C 25.112 0.009 . 650 65 65 LYS CD C 29.560 0.010 . 651 65 65 LYS N N 114.830 0.075 . 652 66 66 LEU H H 8.516 0.007 . 653 66 66 LEU HA H 4.163 0.004 . 654 66 66 LEU HB2 H 1.580 0.006 . 655 66 66 LEU HB3 H 1.229 0.005 . 656 66 66 LEU HG H 1.517 0.004 . 657 66 66 LEU HD1 H 0.729 0.003 . 658 66 66 LEU HD2 H 0.748 0.009 . 659 66 66 LEU CA C 54.847 0.027 . 660 66 66 LEU CB C 42.712 0.033 . 661 66 66 LEU CG C 26.925 0.019 . 662 66 66 LEU CD1 C 25.611 0.020 . 663 66 66 LEU CD2 C 23.347 0.058 . 664 66 66 LEU N N 119.305 0.023 . 665 67 67 LYS H H 7.955 0.008 . 666 67 67 LYS HA H 4.497 0.006 . 667 67 67 LYS HB2 H 1.720 0.008 . 668 67 67 LYS HB3 H 1.537 0.004 . 669 67 67 LYS HG2 H 1.522 0.002 . 670 67 67 LYS HG3 H 1.426 0.002 . 671 67 67 LYS HE2 H 2.936 0.002 . 672 67 67 LYS CA C 54.152 0.026 . 673 67 67 LYS CB C 31.999 0.009 . 674 67 67 LYS CG C 25.343 0.013 . 675 67 67 LYS N N 121.480 0.057 . 676 68 68 PRO HA H 4.169 0.004 . 677 68 68 PRO HB2 H 1.796 0.005 . 678 68 68 PRO HB3 H 2.184 0.004 . 679 68 68 PRO HG2 H 2.075 0.005 . 680 68 68 PRO HG3 H 1.956 0.002 . 681 68 68 PRO HD2 H 3.774 0.004 . 682 68 68 PRO HD3 H 3.544 0.011 . 683 68 68 PRO CA C 64.389 0.040 . 684 68 68 PRO CB C 32.214 0.030 . 685 68 68 PRO CG C 28.240 0.000 . 686 68 68 PRO CD C 50.767 0.019 . 687 69 69 ASN H H 8.966 0.010 . 688 69 69 ASN HA H 3.962 0.009 . 689 69 69 ASN HB2 H 2.869 0.003 . 690 69 69 ASN HB3 H 2.791 0.004 . 691 69 69 ASN CA C 55.021 0.039 . 692 69 69 ASN CB C 37.047 0.032 . 693 69 69 ASN N N 115.414 0.020 . 694 70 70 THR H H 7.712 0.004 . 695 70 70 THR HA H 3.949 0.006 . 696 70 70 THR HB H 3.988 0.005 . 697 70 70 THR HG2 H 1.141 0.004 . 698 70 70 THR CA C 65.247 0.042 . 699 70 70 THR CB C 70.132 0.091 . 700 70 70 THR CG2 C 21.760 0.001 . 701 70 70 THR N N 115.426 0.034 . 702 71 71 LYS H H 8.284 0.007 . 703 71 71 LYS HA H 5.179 0.007 . 704 71 71 LYS HB2 H 1.670 0.004 . 705 71 71 LYS HB3 H 1.398 0.007 . 706 71 71 LYS HG2 H 1.358 0.005 . 707 71 71 LYS HG3 H 1.080 0.004 . 708 71 71 LYS HD2 H 1.514 0.003 . 709 71 71 LYS HD3 H 1.450 0.002 . 710 71 71 LYS HE2 H 2.744 0.002 . 711 71 71 LYS CA C 55.340 0.025 . 712 71 71 LYS CB C 33.729 0.065 . 713 71 71 LYS CG C 25.792 0.010 . 714 71 71 LYS CD C 30.205 0.016 . 715 71 71 LYS N N 124.603 0.036 . 716 72 72 ILE H H 9.142 0.006 . 717 72 72 ILE HA H 4.511 0.007 . 718 72 72 ILE HB H 1.957 0.005 . 719 72 72 ILE HG12 H 1.325 0.005 . 720 72 72 ILE HG13 H 1.060 0.006 . 721 72 72 ILE HG2 H 0.780 0.002 . 722 72 72 ILE HD1 H 0.699 0.009 . 723 72 72 ILE CA C 59.636 0.028 . 724 72 72 ILE CB C 40.827 0.044 . 725 72 72 ILE CG1 C 27.209 0.023 . 726 72 72 ILE CG2 C 17.952 0.012 . 727 72 72 ILE CD1 C 14.373 0.021 . 728 72 72 ILE N N 123.505 0.061 . 729 73 73 MET H H 8.556 0.006 . 730 73 73 MET HA H 5.122 0.004 . 731 73 73 MET HB2 H 2.009 0.006 . 732 73 73 MET HB3 H 2.009 0.006 . 733 73 73 MET HG2 H 2.584 0.003 . 734 73 73 MET HG3 H 2.487 0.002 . 735 73 73 MET CA C 54.949 0.049 . 736 73 73 MET CB C 35.143 0.039 . 737 73 73 MET CG C 32.963 0.000 . 738 73 73 MET N N 123.090 0.039 . 739 74 74 MET H H 8.924 0.005 . 740 74 74 MET HA H 5.288 0.010 . 741 74 74 MET HB2 H 1.908 0.006 . 742 74 74 MET HB3 H 1.532 0.006 . 743 74 74 MET HG2 H 2.260 0.002 . 744 74 74 MET HG3 H 2.087 0.007 . 745 74 74 MET CA C 54.862 0.046 . 746 74 74 MET CB C 36.294 0.029 . 747 74 74 MET CG C 33.265 0.025 . 748 74 74 MET N N 124.481 0.047 . 749 75 75 MET H H 9.112 0.003 . 750 75 75 MET HA H 5.093 0.006 . 751 75 75 MET HB2 H 2.180 0.009 . 752 75 75 MET HB3 H 1.934 0.004 . 753 75 75 MET HG2 H 2.583 0.001 . 754 75 75 MET HG3 H 2.512 0.002 . 755 75 75 MET CA C 54.265 0.062 . 756 75 75 MET CB C 35.566 0.039 . 757 75 75 MET CG C 32.629 0.002 . 758 75 75 MET N N 123.963 0.043 . 759 76 76 GLY H H 8.711 0.004 . 760 76 76 GLY HA2 H 4.233 0.009 . 761 76 76 GLY HA3 H 4.233 0.009 . 762 76 76 GLY CA C 45.901 0.014 . 763 76 76 GLY N N 109.773 0.024 . 764 77 77 THR H H 8.280 0.006 . 765 77 77 THR HA H 4.787 0.003 . 766 77 77 THR HB H 4.207 0.004 . 767 77 77 THR HG2 H 1.207 0.003 . 768 77 77 THR CA C 60.728 0.022 . 769 77 77 THR CB C 71.481 0.067 . 770 77 77 THR CG2 C 22.167 0.005 . 771 77 77 THR N N 113.345 0.091 . 772 78 78 ARG H H 8.852 0.004 . 773 78 78 ARG HA H 4.148 0.007 . 774 78 78 ARG HB2 H 1.864 0.002 . 775 78 78 ARG HB3 H 1.755 0.004 . 776 78 78 ARG HG2 H 1.629 0.002 . 777 78 78 ARG HG3 H 1.555 0.003 . 778 78 78 ARG HD2 H 3.263 0.004 . 779 78 78 ARG HD3 H 3.263 0.004 . 780 78 78 ARG CA C 56.881 0.022 . 781 78 78 ARG CB C 31.607 0.039 . 782 78 78 ARG CG C 27.820 0.047 . 783 78 78 ARG N N 122.844 0.066 . 784 79 79 GLU H H 8.300 0.003 . 785 79 79 GLU HA H 4.206 0.005 . 786 79 79 GLU HB2 H 2.027 0.004 . 787 79 79 GLU HB3 H 1.869 0.004 . 788 79 79 GLU HG2 H 2.209 0.002 . 789 79 79 GLU HG3 H 2.209 0.002 . 790 79 79 GLU CA C 57.007 0.051 . 791 79 79 GLU CB C 30.764 0.048 . 792 79 79 GLU CG C 30.878 0.018 . 793 79 79 GLU N N 122.181 0.073 . 794 80 80 GLU H H 8.015 0.005 . 795 80 80 GLU HA H 4.049 0.002 . 796 80 80 GLU CA C 58.328 0.000 . 797 80 80 GLU CB C 31.287 0.000 . 798 80 80 GLU N N 126.965 0.071 . stop_ save_