data_19395 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of human holo-PRL-3 in complex with vanadate ; _BMRB_accession_number 19395 _BMRB_flat_file_name bmr19395.str _Entry_type original _Submission_date 2013-07-29 _Accession_date 2013-07-29 _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 Jeong Ki-Woong . . 2 Kang Dong-Il . . 3 Kim Jin-Kyoung . . 4 Shin Soyoung . . 5 Jin Bonghwan . . 6 Lee Chung-Kyoung . . 7 Kim Eun-Hee . . 8 Jeon Young H. . 9 Kim Yangmee . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 761 "13C chemical shifts" 427 "15N chemical shifts" 130 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-08 original author . stop_ _Original_release_date 2013-10-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of human PRL-3, the phosphatase associated with cancer metastasis' _Citation_status published _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 Kim Kyoung-Ah . . 2 Song Jin-Sue H. . 3 Jee Jungoo . . 4 Sheen Mee R. . 5 Lee Chulhyun . . 6 Lee Tae G. . 7 Ro Seonggu . . 8 Cho Joong M. . 9 Lee Weontae . . 10 Yamazaki Toshio . . 11 Jeon Young H. . 12 Cheong Chaejoon . . stop_ _Journal_abbreviation 'FEBS Lett.' _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 'human holo-PRL-3 in complex with vanadate' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'holo PRL-3 in complex with vanadate' $entity_1 LL5_1 $entity_LL5 LL5_2 $entity_LL5 LL5_3 $entity_LL5 LL5_4 $entity_LL5 LL5_5 $entity_LL5 ORI $entity_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 holo-PRL-3_in_complex_with_vanadate _Molecular_mass 18268.441 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 162 _Mol_residue_sequence ; MARMNRPAPVEVSYKHMRFL ITHNPTNATLSTFIEDLKKY GATTVVRVCEVTYDKTPLEK DGITVVDWPFDDGAPPPGKV VEDWLSLVKAKFCEAPGSCV AVHCVAGLGRAPVLVALALI ESGMKYEDAIQFIRQKRRGA INSKQLTYLEKYRPKQRLRF KD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ARG 4 MET 5 ASN 6 ARG 7 PRO 8 ALA 9 PRO 10 VAL 11 GLU 12 VAL 13 SER 14 TYR 15 LYS 16 HIS 17 MET 18 ARG 19 PHE 20 LEU 21 ILE 22 THR 23 HIS 24 ASN 25 PRO 26 THR 27 ASN 28 ALA 29 THR 30 LEU 31 SER 32 THR 33 PHE 34 ILE 35 GLU 36 ASP 37 LEU 38 LYS 39 LYS 40 TYR 41 GLY 42 ALA 43 THR 44 THR 45 VAL 46 VAL 47 ARG 48 VAL 49 CYS 50 GLU 51 VAL 52 THR 53 TYR 54 ASP 55 LYS 56 THR 57 PRO 58 LEU 59 GLU 60 LYS 61 ASP 62 GLY 63 ILE 64 THR 65 VAL 66 VAL 67 ASP 68 TRP 69 PRO 70 PHE 71 ASP 72 ASP 73 GLY 74 ALA 75 PRO 76 PRO 77 PRO 78 GLY 79 LYS 80 VAL 81 VAL 82 GLU 83 ASP 84 TRP 85 LEU 86 SER 87 LEU 88 VAL 89 LYS 90 ALA 91 LYS 92 PHE 93 CYS 94 GLU 95 ALA 96 PRO 97 GLY 98 SER 99 CYS 100 VAL 101 ALA 102 VAL 103 HIS 104 CYS 105 VAL 106 ALA 107 GLY 108 LEU 109 GLY 110 ARG 111 ALA 112 PRO 113 VAL 114 LEU 115 VAL 116 ALA 117 LEU 118 ALA 119 LEU 120 ILE 121 GLU 122 SER 123 GLY 124 MET 125 LYS 126 TYR 127 GLU 128 ASP 129 ALA 130 ILE 131 GLN 132 PHE 133 ILE 134 ARG 135 GLN 136 LYS 137 ARG 138 ARG 139 GLY 140 ALA 141 ILE 142 ASN 143 SER 144 LYS 145 GLN 146 LEU 147 THR 148 TYR 149 LEU 150 GLU 151 LYS 152 TYR 153 ARG 154 PRO 155 LYS 156 GLN 157 ARG 158 LEU 159 ARG 160 PHE 161 LYS 162 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-04 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 PDB 1R6H "Solution Structure Of Human Prl-3" 100.00 172 100.00 100.00 5.61e-116 PDB 1V3A "Structure Of Human Prl-3, The Phosphatase Associated With Cancer Metastasis" 100.00 173 100.00 100.00 1.23e-115 PDB 2MBC "Solution Structure Of Human Holo-prl-3 In Complex With Vanadate" 100.00 162 100.00 100.00 3.81e-116 DBJ BAJ20896 "protein tyrosine phosphatase type IVA, member 3 [synthetic construct]" 100.00 173 100.00 100.00 1.23e-115 GB AAC29314 "hPRL-3 [Homo sapiens]" 100.00 173 99.38 99.38 8.92e-115 GB EHH25482 "Protein tyrosine phosphatase type IVA 3 [Macaca mulatta]" 100.00 173 100.00 100.00 1.23e-115 GB EHH64453 "Protein tyrosine phosphatase type IVA 3 [Macaca fascicularis]" 100.00 173 100.00 100.00 1.23e-115 REF NP_001180623 "protein tyrosine phosphatase type IVA 3 [Macaca mulatta]" 100.00 173 100.00 100.00 1.23e-115 REF NP_116000 "protein tyrosine phosphatase type IVA 3 isoform 1 [Homo sapiens]" 100.00 173 100.00 100.00 1.23e-115 REF XP_001500033 "PREDICTED: protein tyrosine phosphatase type IVA 3 isoformX1 [Equus caballus]" 100.00 173 96.91 98.77 8.08e-112 REF XP_002819531 "PREDICTED: protein tyrosine phosphatase type IVA 3 isoform X1 [Pongo abelii]" 100.00 173 99.38 100.00 4.11e-115 REF XP_003819536 "PREDICTED: protein tyrosine phosphatase type IVA 3 isoform X1 [Pan paniscus]" 100.00 173 99.38 100.00 4.38e-115 SP O75365 "RecName: Full=Protein tyrosine phosphatase type IVA 3; AltName: Full=PRL-R; AltName: Full=Protein-tyrosine phosphatase 4a3; Alt" 100.00 173 100.00 100.00 1.23e-115 stop_ save_ ############# # Ligands # ############# save_LL5 _Saveframe_category ligand _Mol_type "non-polymer (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_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_ORI _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid' _BMRB_code ORI _PDB_code ORI _Molecular_mass 328.342 _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 OB4 OB4 O . 0 . ? SB SB S . 0 . ? OB2 OB2 O . 0 . ? OB3 OB3 O . 0 . ? CB4 CB4 C . 0 . ? CB5 CB5 C . 0 . ? CB6 CB6 C . 0 . ? CB3 CB3 C . 0 . ? CB2 CB2 C . 0 . ? CB1 CB1 C . 0 . ? N2 N2 N . 0 . ? N1 N1 N . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? OA1 OA1 O . 0 . ? C5 C5 C . 0 . ? C10 C10 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 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 OA1 C4 ? ? DOUB C6 C7 ? ? SING C6 C5 ? ? DOUB C4 C5 ? ? SING C4 C3 ? ? SING C7 C8 ? ? SING C5 C10 ? ? DOUB C3 C2 ? ? DOUB C8 C9 ? ? SING C10 C9 ? ? DOUB C10 C1 ? ? SING C2 C1 ? ? SING C1 N1 ? ? DOUB N1 N2 ? ? SING N2 CB1 ? ? DOUB CB1 CB2 ? ? SING CB1 CB6 ? ? SING CB2 CB3 ? ? DOUB CB6 CB5 ? ? DOUB CB3 CB4 ? ? SING CB5 CB4 ? ? SING CB4 SB ? ? DOUB OB4 SB ? ? DOUB SB OB2 ? ? SING SB OB3 ? ? SING CB5 H1 ? ? SING CB6 H2 ? ? SING CB3 H3 ? ? SING CB2 H4 ? ? SING C2 H5 ? ? SING C3 H6 ? ? SING OA1 H7 ? ? SING C6 H8 ? ? SING C7 H9 ? ? SING C8 H10 ? ? SING C9 H11 ? ? SING OB3 H12 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . 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 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 $entity_1 'recombinant technology' . Escherichia coli . pET-21b 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 . mM 'natural abundance' HEPES 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium orthovanadate' 3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . Goddard . . 'Guntert, Mumenthaler and Wuthrich' . . 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'chemical shift assignment' processing refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(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_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 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 pH 7.3 . pH pressure 1 . atm temperature 303 . 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 internal indirect . . . 0.25 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.1 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 HNCACB' '3D HNHA' '3D HCCH-TOCSY' '3D H(CCO)NH' '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 'holo PRL-3 in complex with vanadate' _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 7 7 PRO HA H 4.347 0.008 . 2 7 7 PRO HB2 H 2.098 0.004 . 3 7 7 PRO HB3 H 1.677 0.005 . 4 7 7 PRO HG2 H 1.758 0.009 . 5 7 7 PRO HG3 H 1.789 0.001 . 6 7 7 PRO HD2 H 3.643 0.012 . 7 7 7 PRO HD3 H 3.329 0.006 . 8 7 7 PRO CA C 62.538 0.211 . 9 7 7 PRO CB C 31.792 0.077 . 10 7 7 PRO CG C 27.268 0.028 . 11 7 7 PRO CD C 50.411 0.102 . 12 8 8 ALA H H 8.399 0.023 . 13 8 8 ALA HA H 4.611 0.004 . 14 8 8 ALA HB H 1.420 0.002 . 15 8 8 ALA CA C 50.308 0.043 . 16 8 8 ALA CB C 18.205 0.040 . 17 8 8 ALA N N 126.708 0.098 . 18 9 9 PRO HA H 4.651 0.009 . 19 9 9 PRO HB2 H 2.099 0.034 . 20 9 9 PRO HB3 H 1.517 0.011 . 21 9 9 PRO HG2 H 2.063 0.004 . 22 9 9 PRO HG3 H 1.945 0.002 . 23 9 9 PRO HD3 H 3.775 0.021 . 24 9 9 PRO CA C 62.583 0.208 . 25 9 9 PRO CB C 32.511 0.085 . 26 9 9 PRO CG C 27.148 0.072 . 27 9 9 PRO CD C 50.424 0.087 . 28 10 10 VAL H H 8.025 0.012 . 29 10 10 VAL HA H 4.301 0.010 . 30 10 10 VAL HB H 1.949 0.007 . 31 10 10 VAL HG2 H 0.990 0.010 . 32 10 10 VAL CA C 60.833 0.063 . 33 10 10 VAL CB C 34.677 0.053 . 34 10 10 VAL CG1 C 21.362 0.036 . 35 10 10 VAL N N 118.581 0.051 . 36 11 11 GLU H H 8.723 0.026 . 37 11 11 GLU HA H 5.085 0.011 . 38 11 11 GLU HB2 H 2.101 0.011 . 39 11 11 GLU HB3 H 1.675 0.012 . 40 11 11 GLU HG2 H 2.052 0.003 . 41 11 11 GLU HG3 H 2.082 0.003 . 42 11 11 GLU CA C 54.747 0.048 . 43 11 11 GLU CB C 32.129 0.106 . 44 11 11 GLU CG C 37.312 0.024 . 45 11 11 GLU N N 129.673 0.098 . 46 12 12 VAL H H 9.247 0.013 . 47 12 12 VAL HA H 4.283 0.012 . 48 12 12 VAL HB H 2.087 0.013 . 49 12 12 VAL HG1 H 0.861 0.016 . 50 12 12 VAL HG2 H 0.775 0.001 . 51 12 12 VAL CA C 61.596 0.124 . 52 12 12 VAL CB C 34.546 0.171 . 53 12 12 VAL CG1 C 21.341 0.064 . 54 12 12 VAL CG2 C 20.308 0.048 . 55 12 12 VAL N N 127.093 0.074 . 56 13 13 SER H H 9.001 0.031 . 57 13 13 SER HA H 5.302 0.007 . 58 13 13 SER HB2 H 3.870 0.006 . 59 13 13 SER HB3 H 3.753 0.009 . 60 13 13 SER CA C 56.409 0.126 . 61 13 13 SER CB C 64.981 0.088 . 62 13 13 SER N N 123.385 0.081 . 63 14 14 TYR H H 8.347 0.008 . 64 14 14 TYR HA H 4.537 0.016 . 65 14 14 TYR HB2 H 2.975 0.009 . 66 14 14 TYR HB3 H 2.310 0.007 . 67 14 14 TYR HD1 H 6.930 0.013 . 68 14 14 TYR HE1 H 6.745 0.015 . 69 14 14 TYR CA C 58.233 0.067 . 70 14 14 TYR CB C 41.579 0.048 . 71 14 14 TYR N N 124.413 0.061 . 72 15 15 LYS H H 8.820 0.029 . 73 15 15 LYS HA H 3.399 0.006 . 74 15 15 LYS HB2 H 1.702 0.007 . 75 15 15 LYS HB3 H 1.611 0.007 . 76 15 15 LYS HG2 H 0.673 0.012 . 77 15 15 LYS HG3 H 0.273 0.004 . 78 15 15 LYS HD2 H 1.440 0.011 . 79 15 15 LYS HD3 H 1.440 0.011 . 80 15 15 LYS HE2 H 2.842 0.012 . 81 15 15 LYS HE3 H 2.842 0.012 . 82 15 15 LYS CA C 58.374 0.060 . 83 15 15 LYS CB C 29.894 0.055 . 84 15 15 LYS CG C 24.878 0.045 . 85 15 15 LYS CE C 42.192 0.030 . 86 15 15 LYS N N 125.130 0.070 . 87 16 16 HIS H H 8.784 0.056 . 88 16 16 HIS HA H 4.450 0.008 . 89 16 16 HIS HB2 H 3.114 0.008 . 90 16 16 HIS HB3 H 2.800 0.005 . 91 16 16 HIS HD2 H 6.753 0.002 . 92 16 16 HIS CA C 56.738 0.109 . 93 16 16 HIS CB C 30.229 0.070 . 94 16 16 HIS N N 121.278 0.255 . 95 17 17 MET H H 8.106 0.010 . 96 17 17 MET HA H 2.326 0.010 . 97 17 17 MET HB2 H 2.033 0.005 . 98 17 17 MET HB3 H 1.050 0.011 . 99 17 17 MET HG2 H 1.361 0.024 . 100 17 17 MET HG3 H 1.361 0.024 . 101 17 17 MET CA C 54.714 0.058 . 102 17 17 MET CB C 34.848 0.071 . 103 17 17 MET CG C 30.529 0.034 . 104 17 17 MET N N 120.113 0.126 . 105 18 18 ARG H H 5.904 0.011 . 106 18 18 ARG HA H 4.839 0.013 . 107 18 18 ARG HB2 H 1.750 0.011 . 108 18 18 ARG HB3 H 1.750 0.011 . 109 18 18 ARG HG2 H 1.548 0.020 . 110 18 18 ARG HG3 H 1.435 0.009 . 111 18 18 ARG HD2 H 3.431 0.011 . 112 18 18 ARG HD3 H 2.995 0.008 . 113 18 18 ARG CA C 56.794 0.057 . 114 18 18 ARG CB C 33.816 0.057 . 115 18 18 ARG CG C 27.952 0.060 . 116 18 18 ARG CD C 43.788 0.064 . 117 18 18 ARG N N 121.252 0.051 . 118 18 18 ARG NE N 7.218 0.016 . 119 19 19 PHE H H 9.178 0.010 . 120 19 19 PHE HA H 6.000 0.016 . 121 19 19 PHE HB2 H 2.832 0.014 . 122 19 19 PHE HB3 H 3.131 0.014 . 123 19 19 PHE HD2 H 7.252 0.015 . 124 19 19 PHE HE2 H 7.405 0.017 . 125 19 19 PHE CA C 55.618 0.047 . 126 19 19 PHE CB C 43.616 0.072 . 127 19 19 PHE N N 121.195 0.035 . 128 20 20 LEU H H 8.601 0.013 . 129 20 20 LEU HA H 5.110 0.010 . 130 20 20 LEU HB2 H 1.028 0.025 . 131 20 20 LEU HB3 H 1.544 0.010 . 132 20 20 LEU HG H 0.373 0.008 . 133 20 20 LEU HD1 H -0.033 0.008 . 134 20 20 LEU CA C 52.568 0.059 . 135 20 20 LEU CB C 46.883 0.056 . 136 20 20 LEU CG C 25.008 0.053 . 137 20 20 LEU CD1 C 22.192 0.056 . 138 20 20 LEU N N 123.804 0.062 . 139 21 21 ILE H H 9.323 0.017 . 140 21 21 ILE HA H 5.131 0.009 . 141 21 21 ILE HB H 1.825 0.007 . 142 21 21 ILE HG12 H 1.651 0.010 . 143 21 21 ILE HG13 H 1.651 0.010 . 144 21 21 ILE HG2 H 0.867 0.007 . 145 21 21 ILE HD1 H 0.663 0.012 . 146 21 21 ILE CA C 60.828 0.051 . 147 21 21 ILE CB C 38.209 0.060 . 148 21 21 ILE CG1 C 27.353 0.119 . 149 21 21 ILE CG2 C 17.500 0.038 . 150 21 21 ILE CD1 C 13.499 0.050 . 151 21 21 ILE N N 126.661 0.093 . 152 25 25 PRO HA H 4.329 0.018 . 153 25 25 PRO HB2 H 1.739 0.004 . 154 25 25 PRO HB3 H 2.413 0.002 . 155 25 25 PRO HG2 H 2.061 0.008 . 156 25 25 PRO HG3 H 2.061 0.008 . 157 25 25 PRO HD2 H 3.408 0.003 . 158 25 25 PRO HD3 H 3.228 0.003 . 159 25 25 PRO CA C 61.818 0.115 . 160 25 25 PRO CB C 32.524 0.225 . 161 25 25 PRO CG C 27.805 0.249 . 162 25 25 PRO CD C 50.505 0.000 . 163 26 26 THR H H 6.781 0.002 . 164 26 26 THR HG2 H 1.197 0.000 . 165 26 26 THR N N 131.812 0.006 . 166 28 28 ALA HA H 4.344 0.008 . 167 28 28 ALA HB H 1.477 0.010 . 168 28 28 ALA CA C 54.021 0.070 . 169 28 28 ALA CB C 19.183 0.104 . 170 29 29 THR H H 7.642 0.016 . 171 29 29 THR HA H 4.847 0.030 . 172 29 29 THR HB H 4.676 0.011 . 173 29 29 THR HG2 H 1.108 0.015 . 174 29 29 THR CA C 60.370 0.061 . 175 29 29 THR CB C 69.135 0.081 . 176 29 29 THR CG2 C 21.726 0.219 . 177 29 29 THR N N 104.375 10.130 . 178 30 30 LEU H H 7.356 0.009 . 179 30 30 LEU HA H 4.013 0.021 . 180 30 30 LEU HB2 H 1.836 0.010 . 181 30 30 LEU HB3 H 1.626 0.011 . 182 30 30 LEU HG H 1.114 0.007 . 183 30 30 LEU HD1 H 0.826 0.012 . 184 30 30 LEU HD2 H 0.642 0.008 . 185 30 30 LEU CA C 57.711 0.042 . 186 30 30 LEU CB C 42.354 0.039 . 187 30 30 LEU CG C 26.808 0.048 . 188 30 30 LEU CD1 C 25.266 0.095 . 189 30 30 LEU CD2 C 24.353 0.090 . 190 30 30 LEU N N 124.383 0.127 . 191 31 31 SER H H 6.915 0.000 . 192 31 31 SER HB2 H 3.988 0.000 . 193 31 31 SER HB3 H 3.988 0.000 . 194 31 31 SER N N 111.792 0.000 . 195 32 32 THR H H 7.589 0.037 . 196 32 32 THR HA H 4.109 0.014 . 197 32 32 THR HB H 4.230 0.006 . 198 32 32 THR HG2 H 1.291 0.013 . 199 32 32 THR CA C 65.142 0.062 . 200 32 32 THR CB C 68.628 0.061 . 201 32 32 THR CG2 C 21.931 0.002 . 202 32 32 THR N N 116.374 0.039 . 203 33 33 PHE H H 7.644 0.013 . 204 33 33 PHE HA H 4.475 0.011 . 205 33 33 PHE HB2 H 3.289 0.009 . 206 33 33 PHE HB3 H 3.162 0.010 . 207 33 33 PHE HD1 H 6.958 0.019 . 208 33 33 PHE HD2 H 6.958 0.019 . 209 33 33 PHE CA C 61.050 0.091 . 210 33 33 PHE CB C 39.839 0.047 . 211 33 33 PHE N N 124.790 0.044 . 212 34 34 ILE H H 8.535 0.012 . 213 34 34 ILE HA H 3.347 0.007 . 214 34 34 ILE HB H 2.150 0.009 . 215 34 34 ILE HG12 H 1.107 0.010 . 216 34 34 ILE HG13 H 1.107 0.010 . 217 34 34 ILE HG2 H 0.974 0.012 . 218 34 34 ILE CA C 67.022 0.028 . 219 34 34 ILE CB C 31.646 0.089 . 220 34 34 ILE CG1 C 23.910 0.015 . 221 34 34 ILE CG2 C 21.443 0.012 . 222 34 34 ILE N N 117.776 0.068 . 223 35 35 GLU H H 7.512 0.014 . 224 35 35 GLU HA H 3.927 0.007 . 225 35 35 GLU HB2 H 2.237 0.011 . 226 35 35 GLU HB3 H 2.121 0.019 . 227 35 35 GLU HG2 H 2.448 0.007 . 228 35 35 GLU HG3 H 2.263 0.010 . 229 35 35 GLU CA C 59.746 0.131 . 230 35 35 GLU CB C 29.375 0.021 . 231 35 35 GLU CG C 36.504 0.028 . 232 35 35 GLU N N 119.202 0.066 . 233 36 36 ASP H H 8.049 0.012 . 234 36 36 ASP HA H 4.554 0.022 . 235 36 36 ASP HB2 H 2.956 0.009 . 236 36 36 ASP HB3 H 2.372 0.009 . 237 36 36 ASP CA C 57.938 0.100 . 238 36 36 ASP CB C 40.119 0.066 . 239 36 36 ASP N N 121.117 0.037 . 240 37 37 LEU H H 8.016 0.016 . 241 37 37 LEU HA H 3.753 0.011 . 242 37 37 LEU HB2 H 1.857 0.010 . 243 37 37 LEU HB3 H 1.543 0.009 . 244 37 37 LEU HG H 1.312 0.011 . 245 37 37 LEU HD1 H 0.279 0.006 . 246 37 37 LEU HD2 H 0.364 0.014 . 247 37 37 LEU CA C 58.503 0.153 . 248 37 37 LEU CB C 39.960 0.059 . 249 37 37 LEU CG C 25.790 0.044 . 250 37 37 LEU CD1 C 22.106 0.062 . 251 37 37 LEU N N 119.257 0.054 . 252 38 38 LYS H H 8.336 0.014 . 253 38 38 LYS HA H 4.098 0.009 . 254 38 38 LYS HB2 H 1.887 0.013 . 255 38 38 LYS HB3 H 1.806 0.016 . 256 38 38 LYS HG2 H 1.450 0.018 . 257 38 38 LYS HG3 H 1.623 0.009 . 258 38 38 LYS HD2 H 1.624 0.001 . 259 38 38 LYS HD3 H 1.624 0.001 . 260 38 38 LYS HE2 H 2.865 0.017 . 261 38 38 LYS HE3 H 2.865 0.017 . 262 38 38 LYS CA C 59.304 0.061 . 263 38 38 LYS CB C 32.268 0.137 . 264 38 38 LYS CG C 25.167 0.236 . 265 38 38 LYS CD C 29.271 0.019 . 266 38 38 LYS CE C 42.169 0.059 . 267 38 38 LYS N N 117.743 0.077 . 268 39 39 LYS H H 8.113 0.002 . 269 39 39 LYS HA H 4.156 0.017 . 270 39 39 LYS HB2 H 1.975 0.007 . 271 39 39 LYS HB3 H 1.809 0.005 . 272 39 39 LYS HG2 H 1.492 0.004 . 273 39 39 LYS HG3 H 1.570 0.011 . 274 39 39 LYS HD2 H 1.758 0.008 . 275 39 39 LYS HD3 H 1.758 0.008 . 276 39 39 LYS HE2 H 3.022 0.018 . 277 39 39 LYS HE3 H 3.022 0.018 . 278 39 39 LYS CA C 59.433 0.063 . 279 39 39 LYS CB C 32.411 0.185 . 280 39 39 LYS CG C 25.570 0.036 . 281 39 39 LYS CD C 29.270 0.008 . 282 39 39 LYS CE C 42.085 0.053 . 283 39 39 LYS N N 122.164 0.059 . 284 40 40 TYR H H 7.626 0.008 . 285 40 40 TYR HA H 4.395 0.010 . 286 40 40 TYR HB2 H 2.639 0.018 . 287 40 40 TYR HB3 H 3.233 0.009 . 288 40 40 TYR HD1 H 7.363 0.014 . 289 40 40 TYR HD2 H 7.363 0.014 . 290 40 40 TYR HE1 H 6.704 0.007 . 291 40 40 TYR HE2 H 6.704 0.007 . 292 40 40 TYR CA C 59.650 0.052 . 293 40 40 TYR CB C 39.696 0.068 . 294 40 40 TYR N N 114.347 0.043 . 295 41 41 GLY H H 7.878 0.005 . 296 41 41 GLY HA2 H 4.079 0.010 . 297 41 41 GLY HA3 H 3.887 0.012 . 298 41 41 GLY CA C 46.766 0.059 . 299 41 41 GLY N N 109.921 0.066 . 300 42 42 ALA H H 8.544 0.013 . 301 42 42 ALA HA H 5.158 0.016 . 302 42 42 ALA HB H 1.233 0.011 . 303 42 42 ALA CA C 51.138 0.046 . 304 42 42 ALA CB C 19.909 0.130 . 305 42 42 ALA N N 123.757 0.095 . 306 43 43 THR H H 7.969 0.028 . 307 43 43 THR HA H 4.479 0.014 . 308 43 43 THR HB H 4.678 0.002 . 309 43 43 THR HG2 H 1.191 0.026 . 310 43 43 THR CA C 61.144 0.070 . 311 43 43 THR CB C 69.180 0.169 . 312 43 43 THR CG2 C 21.564 0.302 . 313 43 43 THR N N 109.574 0.114 . 314 44 44 THR H H 7.458 0.009 . 315 44 44 THR HA H 5.226 0.006 . 316 44 44 THR HB H 3.794 0.010 . 317 44 44 THR HG2 H 1.086 0.008 . 318 44 44 THR CA C 62.061 0.071 . 319 44 44 THR CB C 72.595 0.124 . 320 44 44 THR CG2 C 21.438 0.017 . 321 44 44 THR N N 118.101 0.065 . 322 45 45 VAL H H 9.398 0.017 . 323 45 45 VAL HA H 4.702 0.015 . 324 45 45 VAL HB H 2.022 0.016 . 325 45 45 VAL HG1 H 0.881 0.012 . 326 45 45 VAL HG2 H 1.073 0.012 . 327 45 45 VAL CA C 60.504 0.087 . 328 45 45 VAL CB C 35.182 0.123 . 329 45 45 VAL CG1 C 22.822 0.033 . 330 45 45 VAL CG2 C 21.303 0.111 . 331 45 45 VAL N N 127.571 0.111 . 332 46 46 VAL H H 9.342 0.010 . 333 46 46 VAL HA H 4.330 0.020 . 334 46 46 VAL HB H 2.177 0.006 . 335 46 46 VAL HG2 H 0.804 0.016 . 336 46 46 VAL CA C 61.517 0.243 . 337 46 46 VAL CB C 32.232 0.141 . 338 46 46 VAL CG1 C 21.597 0.154 . 339 46 46 VAL N N 129.011 0.095 . 340 47 47 ARG H H 9.037 0.004 . 341 47 47 ARG HA H 4.295 0.010 . 342 47 47 ARG HB2 H 1.825 0.009 . 343 47 47 ARG HB3 H 1.768 0.014 . 344 47 47 ARG HG2 H 1.639 0.018 . 345 47 47 ARG HG3 H 1.639 0.018 . 346 47 47 ARG HD2 H 3.204 0.004 . 347 47 47 ARG HD3 H 3.204 0.004 . 348 47 47 ARG CA C 56.019 0.319 . 349 47 47 ARG CB C 30.817 0.095 . 350 47 47 ARG CG C 27.157 0.068 . 351 47 47 ARG CD C 43.374 0.038 . 352 47 47 ARG N N 129.852 0.105 . 353 49 49 CYS HA H 3.934 0.016 . 354 49 49 CYS HB2 H 2.655 0.005 . 355 49 49 CYS HB3 H 2.537 0.013 . 356 49 49 CYS CA C 55.688 0.183 . 357 49 49 CYS CB C 41.121 0.053 . 358 50 50 GLU H H 8.669 0.019 . 359 50 50 GLU HA H 4.086 0.015 . 360 50 50 GLU HB2 H 1.978 0.005 . 361 50 50 GLU HB3 H 1.945 0.016 . 362 50 50 GLU HG2 H 2.224 0.009 . 363 50 50 GLU HG3 H 2.224 0.009 . 364 50 50 GLU CA C 56.300 0.088 . 365 50 50 GLU CB C 29.445 0.079 . 366 50 50 GLU CG C 35.541 0.055 . 367 50 50 GLU N N 114.931 0.095 . 368 51 51 VAL H H 8.356 0.020 . 369 51 51 VAL HA H 3.421 0.012 . 370 51 51 VAL HB H 1.925 0.010 . 371 51 51 VAL HG1 H 0.843 0.011 . 372 51 51 VAL CA C 64.120 0.117 . 373 51 51 VAL CB C 32.030 0.056 . 374 51 51 VAL CG1 C 21.214 0.043 . 375 51 51 VAL N N 122.453 0.072 . 376 52 52 THR H H 8.936 0.048 . 377 52 52 THR HA H 4.525 0.017 . 378 52 52 THR HB H 4.584 0.017 . 379 52 52 THR HG2 H 1.033 0.002 . 380 52 52 THR CA C 61.197 0.039 . 381 52 52 THR CB C 69.429 0.090 . 382 52 52 THR CG2 C 21.407 0.053 . 383 52 52 THR N N 118.382 0.105 . 384 53 53 TYR H H 7.040 0.007 . 385 53 53 TYR HA H 4.762 0.017 . 386 53 53 TYR HB2 H 2.720 0.010 . 387 53 53 TYR HB3 H 2.502 0.008 . 388 53 53 TYR HE2 H 6.736 0.003 . 389 53 53 TYR CA C 55.653 0.046 . 390 53 53 TYR CB C 39.833 0.064 . 391 53 53 TYR N N 116.747 0.085 . 392 54 54 ASP H H 9.280 0.023 . 393 54 54 ASP HA H 4.508 0.013 . 394 54 54 ASP HB2 H 2.920 0.009 . 395 54 54 ASP HB3 H 2.744 0.012 . 396 54 54 ASP CA C 53.571 0.076 . 397 54 54 ASP CB C 41.364 0.048 . 398 54 54 ASP N N 123.720 0.059 . 399 55 55 LYS H H 8.497 0.025 . 400 55 55 LYS HA H 4.519 0.006 . 401 55 55 LYS HB2 H 2.061 0.005 . 402 55 55 LYS HB3 H 1.732 0.008 . 403 55 55 LYS HG2 H 1.593 0.010 . 404 55 55 LYS HG3 H 1.593 0.010 . 405 55 55 LYS HE2 H 2.968 0.003 . 406 55 55 LYS HE3 H 2.968 0.003 . 407 55 55 LYS CA C 56.944 0.020 . 408 55 55 LYS CB C 32.940 0.078 . 409 55 55 LYS N N 121.455 0.087 . 410 56 56 THR H H 8.701 0.014 . 411 56 56 THR HA H 4.120 0.009 . 412 56 56 THR HB H 4.337 0.007 . 413 56 56 THR HG2 H 1.301 0.009 . 414 56 56 THR CA C 68.652 0.069 . 415 56 56 THR CB C 66.508 0.067 . 416 56 56 THR CG2 C 22.089 0.126 . 417 56 56 THR N N 120.743 0.042 . 418 57 57 PRO HA H 4.291 0.020 . 419 57 57 PRO HB2 H 1.643 0.007 . 420 57 57 PRO HB3 H 2.401 0.005 . 421 57 57 PRO HG2 H 1.957 0.017 . 422 57 57 PRO HG3 H 2.058 0.007 . 423 57 57 PRO HD2 H 3.554 0.005 . 424 57 57 PRO HD3 H 3.792 0.009 . 425 57 57 PRO CA C 65.833 0.061 . 426 57 57 PRO CB C 31.390 0.058 . 427 57 57 PRO CG C 28.486 0.049 . 428 57 57 PRO CD C 50.349 0.047 . 429 58 58 LEU H H 7.170 0.010 . 430 58 58 LEU HA H 4.054 0.017 . 431 58 58 LEU HB2 H 2.086 0.011 . 432 58 58 LEU HB3 H 1.559 0.023 . 433 58 58 LEU HG H 1.693 0.005 . 434 58 58 LEU HD1 H 0.980 0.013 . 435 58 58 LEU HD2 H 1.114 0.007 . 436 58 58 LEU CA C 59.142 0.097 . 437 58 58 LEU CB C 40.354 0.038 . 438 58 58 LEU CG C 29.682 0.042 . 439 58 58 LEU CD1 C 25.828 0.375 . 440 58 58 LEU N N 116.313 0.094 . 441 59 59 GLU H H 7.794 0.010 . 442 59 59 GLU HA H 4.391 0.008 . 443 59 59 GLU HB2 H 2.243 0.012 . 444 59 59 GLU HB3 H 2.035 0.017 . 445 59 59 GLU HG2 H 2.410 0.010 . 446 59 59 GLU HG3 H 2.410 0.010 . 447 59 59 GLU CA C 59.104 0.064 . 448 59 59 GLU CB C 29.326 0.067 . 449 59 59 GLU CG C 36.715 0.012 . 450 59 59 GLU N N 120.470 0.073 . 451 60 60 LYS H H 8.246 0.011 . 452 60 60 LYS HA H 4.108 0.010 . 453 60 60 LYS HB2 H 1.892 0.009 . 454 60 60 LYS HB3 H 1.892 0.009 . 455 60 60 LYS HG2 H 1.579 0.015 . 456 60 60 LYS HG3 H 1.506 0.007 . 457 60 60 LYS HD2 H 1.666 0.021 . 458 60 60 LYS HD3 H 1.666 0.021 . 459 60 60 LYS HE2 H 2.950 0.010 . 460 60 60 LYS HE3 H 2.950 0.010 . 461 60 60 LYS CA C 58.555 0.170 . 462 60 60 LYS CB C 32.063 0.043 . 463 60 60 LYS CG C 25.116 0.063 . 464 60 60 LYS CD C 29.111 0.006 . 465 60 60 LYS CE C 42.105 0.009 . 466 60 60 LYS N N 119.911 0.067 . 467 61 61 ASP H H 7.235 0.009 . 468 61 61 ASP HA H 4.970 0.010 . 469 61 61 ASP HB2 H 2.915 0.007 . 470 61 61 ASP HB3 H 2.465 0.008 . 471 61 61 ASP CA C 53.779 0.072 . 472 61 61 ASP CB C 41.887 0.042 . 473 61 61 ASP N N 119.142 0.064 . 474 62 62 GLY H H 7.742 0.008 . 475 62 62 GLY HA2 H 3.753 0.013 . 476 62 62 GLY HA3 H 4.102 0.012 . 477 62 62 GLY CA C 46.042 0.026 . 478 62 62 GLY N N 105.820 0.039 . 479 63 63 ILE H H 7.870 0.007 . 480 63 63 ILE HA H 4.338 0.015 . 481 63 63 ILE HB H 1.575 0.007 . 482 63 63 ILE HG12 H 1.336 0.016 . 483 63 63 ILE HG13 H 1.013 0.014 . 484 63 63 ILE HG2 H 0.611 0.011 . 485 63 63 ILE HD1 H 0.779 0.011 . 486 63 63 ILE CA C 59.530 0.078 . 487 63 63 ILE CB C 38.518 0.037 . 488 63 63 ILE CG1 C 27.761 0.050 . 489 63 63 ILE CG2 C 17.985 0.034 . 490 63 63 ILE CD1 C 13.551 0.092 . 491 63 63 ILE N N 123.074 0.054 . 492 64 64 THR H H 8.200 0.022 . 493 64 64 THR HA H 4.316 0.011 . 494 64 64 THR HB H 4.090 0.019 . 495 64 64 THR HG2 H 1.126 0.007 . 496 64 64 THR CA C 63.015 0.080 . 497 64 64 THR CB C 70.376 0.092 . 498 64 64 THR CG2 C 21.367 0.261 . 499 64 64 THR N N 123.510 0.087 . 500 65 65 VAL H H 8.919 0.013 . 501 65 65 VAL HA H 5.048 0.007 . 502 65 65 VAL HB H 1.884 0.011 . 503 65 65 VAL HG1 H 0.754 0.013 . 504 65 65 VAL HG2 H 0.987 0.010 . 505 65 65 VAL CA C 61.047 0.065 . 506 65 65 VAL CB C 33.117 0.097 . 507 65 65 VAL CG1 C 20.697 0.016 . 508 65 65 VAL CG2 C 22.461 0.030 . 509 65 65 VAL N N 128.299 0.038 . 510 66 66 VAL H H 9.145 0.015 . 511 66 66 VAL HA H 3.927 0.010 . 512 66 66 VAL HB H 1.269 0.006 . 513 66 66 VAL HG1 H -0.356 0.011 . 514 66 66 VAL HG2 H 0.285 0.008 . 515 66 66 VAL CA C 60.683 0.079 . 516 66 66 VAL CB C 33.620 0.056 . 517 66 66 VAL CG1 C 19.373 0.135 . 518 66 66 VAL CG2 C 20.070 0.077 . 519 66 66 VAL N N 129.962 0.085 . 520 67 67 ASP H H 8.099 0.025 . 521 67 67 ASP HA H 5.319 0.008 . 522 67 67 ASP HB2 H 2.371 0.021 . 523 67 67 ASP HB3 H 2.436 0.001 . 524 67 67 ASP CA C 54.170 0.074 . 525 67 67 ASP CB C 43.071 0.088 . 526 67 67 ASP N N 126.437 0.117 . 527 68 68 TRP H H 8.305 0.011 . 528 68 68 TRP HA H 5.540 0.008 . 529 68 68 TRP HB2 H 3.286 0.009 . 530 68 68 TRP HB3 H 3.038 0.030 . 531 68 68 TRP HE1 H 10.118 0.009 . 532 68 68 TRP HZ2 H 7.419 0.042 . 533 68 68 TRP CA C 51.631 0.068 . 534 68 68 TRP CB C 30.303 0.147 . 535 68 68 TRP N N 125.863 0.051 . 536 68 68 TRP NE1 N 128.406 0.022 . 537 69 69 PRO HA H 3.985 0.013 . 538 69 69 PRO HB2 H 1.725 0.015 . 539 69 69 PRO HB3 H 1.725 0.015 . 540 69 69 PRO HG2 H 1.952 0.009 . 541 69 69 PRO HG3 H 1.952 0.009 . 542 69 69 PRO HD2 H 3.714 0.012 . 543 69 69 PRO HD3 H 3.436 0.009 . 544 69 69 PRO CA C 62.943 0.039 . 545 69 69 PRO CB C 31.544 0.098 . 546 69 69 PRO CG C 27.421 0.071 . 547 69 69 PRO CD C 49.820 0.124 . 548 70 70 PHE H H 7.237 0.013 . 549 70 70 PHE HA H 4.760 0.016 . 550 70 70 PHE HB2 H 3.255 0.017 . 551 70 70 PHE HB3 H 3.136 0.016 . 552 70 70 PHE HE1 H 7.360 0.001 . 553 70 70 PHE CA C 56.067 0.077 . 554 70 70 PHE CB C 39.334 0.136 . 555 70 70 PHE N N 113.153 0.082 . 556 71 71 ASP H H 8.514 0.016 . 557 71 71 ASP HA H 4.282 0.008 . 558 71 71 ASP HB2 H 2.575 0.007 . 559 71 71 ASP CA C 55.907 0.122 . 560 71 71 ASP CB C 41.099 0.144 . 561 71 71 ASP N N 120.632 0.065 . 562 73 73 GLY H H 8.510 0.007 . 563 74 74 ALA H H 7.833 0.011 . 564 74 74 ALA HA H 4.840 0.011 . 565 74 74 ALA HB H 1.539 0.011 . 566 74 74 ALA CA C 50.106 0.072 . 567 74 74 ALA CB C 20.264 0.262 . 568 74 74 ALA N N 123.138 0.054 . 569 75 75 PRO HG2 H 2.061 0.003 . 570 75 75 PRO HG3 H 1.965 0.001 . 571 75 75 PRO CB C 31.456 0.016 . 572 75 75 PRO CG C 28.394 0.124 . 573 75 75 PRO CD C 50.394 0.000 . 574 78 78 GLY HA2 H 4.786 0.000 . 575 78 78 GLY HA3 H 4.786 0.000 . 576 79 79 LYS H H 8.425 0.038 . 577 79 79 LYS HA H 3.940 0.019 . 578 79 79 LYS HB2 H 1.742 0.005 . 579 79 79 LYS HB3 H 1.526 0.012 . 580 79 79 LYS HG2 H 1.270 0.013 . 581 79 79 LYS HG3 H 1.270 0.013 . 582 79 79 LYS HE2 H 2.964 0.003 . 583 79 79 LYS HE3 H 2.964 0.003 . 584 79 79 LYS CA C 58.824 0.106 . 585 79 79 LYS CB C 32.310 0.178 . 586 79 79 LYS CG C 24.352 0.094 . 587 79 79 LYS CE C 42.394 0.107 . 588 79 79 LYS N N 119.944 0.044 . 589 80 80 VAL H H 6.338 0.019 . 590 80 80 VAL HA H 3.395 0.010 . 591 80 80 VAL HB H 1.608 0.011 . 592 80 80 VAL HG1 H 0.703 0.002 . 593 80 80 VAL HG2 H 0.738 0.009 . 594 80 80 VAL CA C 64.913 0.046 . 595 80 80 VAL CB C 31.293 0.072 . 596 80 80 VAL CG1 C 20.609 0.026 . 597 80 80 VAL CG2 C 22.385 0.012 . 598 80 80 VAL N N 116.231 0.076 . 599 81 81 VAL H H 7.362 0.010 . 600 81 81 VAL HA H 3.185 0.010 . 601 81 81 VAL HB H 2.177 0.021 . 602 81 81 VAL HG1 H 0.816 0.007 . 603 81 81 VAL HG2 H 1.078 0.010 . 604 81 81 VAL CA C 68.624 0.050 . 605 81 81 VAL CB C 31.645 0.140 . 606 81 81 VAL CG1 C 23.587 0.117 . 607 81 81 VAL CG2 C 22.093 0.251 . 608 81 81 VAL N N 118.082 0.045 . 609 82 82 GLU H H 7.878 0.009 . 610 82 82 GLU HA H 3.936 0.014 . 611 82 82 GLU HB2 H 2.006 0.007 . 612 82 82 GLU HB3 H 2.006 0.007 . 613 82 82 GLU HG2 H 2.284 0.011 . 614 82 82 GLU HG3 H 2.284 0.011 . 615 82 82 GLU CA C 59.494 0.110 . 616 82 82 GLU CB C 29.451 0.046 . 617 82 82 GLU CG C 36.025 0.159 . 618 82 82 GLU N N 117.196 0.028 . 619 83 83 ASP H H 8.156 0.013 . 620 83 83 ASP HA H 4.239 0.007 . 621 83 83 ASP HB2 H 1.954 0.016 . 622 83 83 ASP HB3 H 1.715 0.014 . 623 83 83 ASP CA C 57.279 0.141 . 624 83 83 ASP CB C 38.149 0.073 . 625 83 83 ASP N N 121.828 0.080 . 626 84 84 TRP H H 8.939 0.020 . 627 84 84 TRP HA H 4.924 0.010 . 628 84 84 TRP HB2 H 3.646 0.011 . 629 84 84 TRP HB3 H 3.334 0.009 . 630 84 84 TRP HE1 H 9.135 0.006 . 631 84 84 TRP HE3 H 6.852 0.011 . 632 84 84 TRP CA C 60.022 0.064 . 633 84 84 TRP CB C 29.810 0.093 . 634 84 84 TRP N N 124.374 0.070 . 635 84 84 TRP NE1 N 125.277 0.021 . 636 85 85 LEU H H 8.723 0.017 . 637 85 85 LEU HA H 3.760 0.012 . 638 85 85 LEU HB3 H 1.177 0.011 . 639 85 85 LEU HG H 0.949 0.014 . 640 85 85 LEU HD1 H 0.787 0.010 . 641 85 85 LEU CA C 57.998 0.193 . 642 85 85 LEU CB C 41.329 0.071 . 643 85 85 LEU CG C 27.089 0.050 . 644 85 85 LEU CD1 C 22.043 0.040 . 645 85 85 LEU N N 117.918 0.078 . 646 86 86 SER H H 8.067 0.017 . 647 86 86 SER HA H 4.187 0.020 . 648 86 86 SER HB2 H 3.970 0.014 . 649 86 86 SER HB3 H 4.100 0.007 . 650 86 86 SER CA C 61.997 0.112 . 651 86 86 SER CB C 62.984 0.032 . 652 86 86 SER N N 114.182 0.087 . 653 87 87 LEU H H 8.300 0.012 . 654 87 87 LEU HA H 4.210 0.006 . 655 87 87 LEU HB2 H 2.259 0.005 . 656 87 87 LEU HB3 H 2.139 0.013 . 657 87 87 LEU HG H 1.489 0.009 . 658 87 87 LEU HD1 H 0.979 0.007 . 659 87 87 LEU HD2 H 0.841 0.009 . 660 87 87 LEU CA C 58.937 0.066 . 661 87 87 LEU CB C 42.579 0.107 . 662 87 87 LEU CG C 26.586 0.064 . 663 87 87 LEU CD1 C 25.696 0.047 . 664 87 87 LEU N N 125.441 0.088 . 665 88 88 VAL H H 8.468 0.028 . 666 88 88 VAL HA H 3.066 0.006 . 667 88 88 VAL HB H 1.879 0.018 . 668 88 88 VAL HG1 H 0.640 0.014 . 669 88 88 VAL HG2 H 0.347 0.010 . 670 88 88 VAL CA C 66.385 0.076 . 671 88 88 VAL CB C 30.764 0.088 . 672 88 88 VAL CG1 C 22.469 0.051 . 673 88 88 VAL CG2 C 21.150 0.034 . 674 88 88 VAL N N 116.784 0.072 . 675 89 89 LYS H H 7.652 0.020 . 676 89 89 LYS HA H 4.025 0.027 . 677 89 89 LYS HB2 H 1.949 0.038 . 678 89 89 LYS HG2 H 1.497 0.009 . 679 89 89 LYS HG3 H 1.497 0.009 . 680 89 89 LYS HD2 H 1.760 0.006 . 681 89 89 LYS HD3 H 1.760 0.006 . 682 89 89 LYS HE2 H 3.023 0.017 . 683 89 89 LYS HE3 H 3.023 0.017 . 684 89 89 LYS CA C 59.476 0.070 . 685 89 89 LYS CB C 32.856 0.072 . 686 89 89 LYS CG C 25.170 0.119 . 687 89 89 LYS CD C 29.294 0.024 . 688 89 89 LYS CE C 42.162 0.030 . 689 89 89 LYS N N 118.569 0.061 . 690 90 90 ALA H H 7.616 0.015 . 691 90 90 ALA HA H 4.151 0.013 . 692 90 90 ALA HB H 1.493 0.010 . 693 90 90 ALA CA C 55.045 0.053 . 694 90 90 ALA CB C 18.454 0.100 . 695 90 90 ALA N N 119.043 0.082 . 696 91 91 LYS H H 8.658 0.029 . 697 91 91 LYS HA H 3.937 0.012 . 698 91 91 LYS HB3 H 1.297 0.014 . 699 91 91 LYS HG2 H 1.020 0.014 . 700 91 91 LYS HG3 H 1.020 0.014 . 701 91 91 LYS HD2 H 1.504 0.009 . 702 91 91 LYS HD3 H 1.504 0.009 . 703 91 91 LYS HE2 H 2.758 0.025 . 704 91 91 LYS HE3 H 2.758 0.025 . 705 91 91 LYS CA C 57.754 0.090 . 706 91 91 LYS CB C 30.163 0.097 . 707 91 91 LYS CG C 23.699 0.045 . 708 91 91 LYS CD C 27.217 0.078 . 709 91 91 LYS CE C 42.103 0.082 . 710 91 91 LYS N N 117.654 0.093 . 711 92 92 PHE H H 7.472 0.012 . 712 92 92 PHE HA H 4.619 0.010 . 713 92 92 PHE HB2 H 3.036 0.008 . 714 92 92 PHE HB3 H 3.358 0.009 . 715 92 92 PHE HD2 H 6.754 0.000 . 716 92 92 PHE HE2 H 7.194 0.001 . 717 92 92 PHE CA C 58.595 0.062 . 718 92 92 PHE CB C 37.684 0.036 . 719 92 92 PHE N N 113.471 0.058 . 720 93 93 CYS H H 7.562 0.015 . 721 93 93 CYS HA H 4.363 0.009 . 722 93 93 CYS HB2 H 3.053 0.008 . 723 93 93 CYS HB3 H 3.053 0.008 . 724 93 93 CYS CA C 61.964 0.098 . 725 93 93 CYS CB C 27.478 0.064 . 726 93 93 CYS N N 117.138 0.271 . 727 94 94 GLU H H 8.236 0.019 . 728 94 94 GLU HA H 4.127 0.007 . 729 94 94 GLU HB2 H 2.045 0.005 . 730 94 94 GLU HB3 H 2.071 0.010 . 731 94 94 GLU HG2 H 2.346 0.009 . 732 94 94 GLU HG3 H 2.384 0.007 . 733 94 94 GLU CA C 58.041 0.074 . 734 94 94 GLU CB C 30.073 0.066 . 735 94 94 GLU CG C 36.166 0.060 . 736 94 94 GLU N N 118.594 0.107 . 737 95 95 ALA H H 7.898 0.011 . 738 95 95 ALA HA H 4.877 0.006 . 739 95 95 ALA HB H 1.311 0.007 . 740 95 95 ALA CA C 49.369 0.066 . 741 95 95 ALA CB C 18.124 0.054 . 742 95 95 ALA N N 121.081 0.027 . 743 96 96 PRO HA H 4.823 0.044 . 744 96 96 PRO HB2 H 1.955 0.015 . 745 96 96 PRO HB3 H 2.391 0.005 . 746 96 96 PRO HG2 H 2.122 0.004 . 747 96 96 PRO HG3 H 2.081 0.012 . 748 96 96 PRO HD2 H 3.573 0.008 . 749 96 96 PRO HD3 H 3.475 0.025 . 750 96 96 PRO CA C 63.967 0.026 . 751 96 96 PRO CB C 31.556 0.052 . 752 96 96 PRO CG C 27.765 0.078 . 753 96 96 PRO CD C 50.255 0.044 . 754 97 97 GLY H H 9.198 0.022 . 755 97 97 GLY HA2 H 3.810 0.017 . 756 97 97 GLY HA3 H 4.292 0.014 . 757 97 97 GLY CA C 45.699 0.056 . 758 97 97 GLY N N 113.478 0.108 . 759 98 98 SER H H 8.066 0.013 . 760 98 98 SER HA H 4.560 0.011 . 761 98 98 SER HB2 H 4.078 0.033 . 762 98 98 SER HB3 H 4.078 0.033 . 763 98 98 SER CA C 58.923 0.099 . 764 98 98 SER CB C 64.427 0.074 . 765 98 98 SER N N 115.643 0.088 . 766 99 99 CYS H H 7.532 0.019 . 767 99 99 CYS HA H 5.397 0.008 . 768 99 99 CYS HB2 H 2.679 0.010 . 769 99 99 CYS HB3 H 2.370 0.008 . 770 99 99 CYS CA C 55.787 0.064 . 771 99 99 CYS CB C 29.985 0.074 . 772 99 99 CYS N N 115.484 0.083 . 773 100 100 VAL H H 8.392 0.024 . 774 100 100 VAL HA H 4.308 0.044 . 775 100 100 VAL HB H 2.139 0.036 . 776 100 100 VAL HG1 H 0.860 0.021 . 777 100 100 VAL CA C 61.631 0.296 . 778 100 100 VAL CB C 34.384 0.069 . 779 100 100 VAL CG1 C 21.375 0.113 . 780 100 100 VAL N N 128.065 0.104 . 781 101 101 ALA H H 8.882 0.019 . 782 101 101 ALA HA H 5.760 0.008 . 783 101 101 ALA HB H 1.417 0.008 . 784 101 101 ALA CA C 50.101 0.041 . 785 101 101 ALA CB C 21.118 0.066 . 786 101 101 ALA N N 130.346 0.079 . 787 102 102 VAL H H 9.359 0.020 . 788 102 102 VAL HA H 5.623 0.032 . 789 102 102 VAL HB H 2.061 0.016 . 790 102 102 VAL HG1 H 0.864 0.018 . 791 102 102 VAL CA C 58.795 0.043 . 792 102 102 VAL CB C 35.140 0.172 . 793 102 102 VAL CG1 C 21.166 0.082 . 794 102 102 VAL CG2 C 19.963 0.025 . 795 102 102 VAL N N 120.866 0.185 . 796 103 103 HIS H H 8.749 0.016 . 797 103 103 HIS HA H 4.783 0.016 . 798 103 103 HIS HB2 H 3.188 0.012 . 799 103 103 HIS HB3 H 2.985 0.015 . 800 103 103 HIS CA C 55.292 0.091 . 801 103 103 HIS CB C 33.032 0.061 . 802 103 103 HIS N N 120.019 0.059 . 803 104 104 CYS H H 8.428 0.017 . 804 104 104 CYS HA H 4.697 0.009 . 805 104 104 CYS HB2 H 3.400 0.019 . 806 104 104 CYS HB3 H 3.027 0.006 . 807 104 104 CYS CA C 56.265 0.067 . 808 104 104 CYS CB C 33.179 0.095 . 809 104 104 CYS N N 118.175 0.022 . 810 105 105 VAL H H 8.422 0.013 . 811 105 105 VAL HA H 4.219 0.011 . 812 105 105 VAL HB H 1.956 0.010 . 813 105 105 VAL HG1 H 1.042 0.014 . 814 105 105 VAL CA C 66.483 0.070 . 815 105 105 VAL CB C 32.383 0.221 . 816 105 105 VAL CG1 C 22.174 0.229 . 817 105 105 VAL CG2 C 21.198 0.099 . 818 105 105 VAL N N 125.962 0.077 . 819 106 106 ALA H H 9.997 0.017 . 820 106 106 ALA HA H 4.695 0.035 . 821 106 106 ALA HB H 1.941 0.008 . 822 106 106 ALA CA C 52.862 0.046 . 823 106 106 ALA CB C 20.123 0.027 . 824 106 106 ALA N N 123.180 0.082 . 825 107 107 GLY H H 8.019 0.012 . 826 107 107 GLY HA2 H 3.883 0.015 . 827 107 107 GLY HA3 H 3.670 0.013 . 828 107 107 GLY CA C 46.619 0.079 . 829 107 107 GLY N N 109.076 0.095 . 830 108 108 LEU H H 7.598 0.011 . 831 108 108 LEU HA H 4.464 0.026 . 832 108 108 LEU HB2 H 1.377 0.010 . 833 108 108 LEU HB3 H 1.377 0.010 . 834 108 108 LEU HG H 0.822 0.013 . 835 108 108 LEU HD1 H 0.657 0.018 . 836 108 108 LEU CA C 55.782 0.068 . 837 108 108 LEU CB C 45.820 0.227 . 838 108 108 LEU CG C 25.484 0.227 . 839 108 108 LEU CD1 C 22.908 0.082 . 840 108 108 LEU N N 117.413 0.060 . 841 109 109 GLY H H 10.576 0.022 . 842 109 109 GLY HA2 H 4.598 0.006 . 843 109 109 GLY HA3 H 4.557 0.000 . 844 109 109 GLY CA C 47.641 0.053 . 845 109 109 GLY N N 111.143 0.095 . 846 110 110 ARG H H 10.234 0.013 . 847 110 110 ARG HA H 3.555 0.005 . 848 110 110 ARG HB2 H 1.177 0.013 . 849 110 110 ARG HB3 H 1.382 0.027 . 850 110 110 ARG HG2 H 1.455 0.012 . 851 110 110 ARG HG3 H 1.455 0.012 . 852 110 110 ARG HD2 H 3.049 0.000 . 853 110 110 ARG HD3 H 3.049 0.000 . 854 110 110 ARG HE H 7.178 0.000 . 855 110 110 ARG CA C 60.426 0.054 . 856 110 110 ARG CB C 32.183 0.117 . 857 110 110 ARG CG C 26.398 0.002 . 858 110 110 ARG CD C 42.939 0.000 . 859 110 110 ARG N N 127.464 0.055 . 860 112 112 PRO HA H 3.884 0.010 . 861 112 112 PRO HB2 H 1.879 0.012 . 862 112 112 PRO HB3 H 1.731 0.014 . 863 112 112 PRO HG2 H 2.088 0.002 . 864 112 112 PRO HG3 H 1.489 0.009 . 865 112 112 PRO HD2 H 3.288 0.007 . 866 112 112 PRO HD3 H 3.160 0.011 . 867 112 112 PRO CA C 66.532 0.050 . 868 112 112 PRO CB C 30.909 0.047 . 869 112 112 PRO CG C 29.078 0.039 . 870 112 112 PRO CD C 48.994 0.061 . 871 113 113 VAL H H 8.340 0.011 . 872 113 113 VAL HA H 3.560 0.010 . 873 113 113 VAL HB H 2.202 0.017 . 874 113 113 VAL HG1 H 1.002 0.007 . 875 113 113 VAL HG2 H 0.948 0.009 . 876 113 113 VAL CA C 66.730 0.072 . 877 113 113 VAL CB C 30.523 0.271 . 878 113 113 VAL CG1 C 25.429 0.081 . 879 113 113 VAL CG2 C 21.713 0.021 . 880 113 113 VAL N N 116.720 0.043 . 881 114 114 LEU H H 6.990 0.012 . 882 114 114 LEU HA H 3.658 0.007 . 883 114 114 LEU HB2 H 1.123 0.006 . 884 114 114 LEU HB3 H -0.530 0.014 . 885 114 114 LEU HG H 1.437 0.013 . 886 114 114 LEU HD1 H 0.163 0.007 . 887 114 114 LEU HD2 H 0.344 0.011 . 888 114 114 LEU CA C 58.030 0.043 . 889 114 114 LEU CB C 38.799 0.056 . 890 114 114 LEU CG C 26.151 0.205 . 891 114 114 LEU CD1 C 21.763 0.038 . 892 114 114 LEU CD2 C 25.887 0.047 . 893 114 114 LEU N N 119.045 0.103 . 894 115 115 VAL H H 7.188 0.009 . 895 115 115 VAL HA H 3.043 0.015 . 896 115 115 VAL HB H 1.942 0.007 . 897 115 115 VAL HG1 H 0.647 0.017 . 898 115 115 VAL HG2 H 0.647 0.017 . 899 115 115 VAL CA C 67.509 0.154 . 900 115 115 VAL CB C 30.787 0.129 . 901 115 115 VAL CG1 C 22.558 0.102 . 902 115 115 VAL CG2 C 21.195 0.031 . 903 115 115 VAL N N 120.270 0.119 . 904 116 116 ALA H H 8.649 0.010 . 905 116 116 ALA HA H 3.761 0.008 . 906 116 116 ALA HB H 1.337 0.008 . 907 116 116 ALA CA C 55.857 0.051 . 908 116 116 ALA CB C 17.868 0.046 . 909 116 116 ALA N N 121.280 0.026 . 910 117 117 LEU H H 8.048 0.014 . 911 117 117 LEU HA H 3.768 0.014 . 912 117 117 LEU HB2 H 1.981 0.008 . 913 117 117 LEU HB3 H 1.275 0.012 . 914 117 117 LEU HG H 1.622 0.003 . 915 117 117 LEU HD1 H 0.778 0.014 . 916 117 117 LEU HD2 H 0.222 0.008 . 917 117 117 LEU CA C 58.360 0.061 . 918 117 117 LEU CB C 43.067 0.048 . 919 117 117 LEU CG C 27.040 0.017 . 920 117 117 LEU CD2 C 23.012 0.058 . 921 117 117 LEU N N 116.557 0.091 . 922 118 118 ALA H H 7.691 0.007 . 923 118 118 ALA HA H 4.069 0.011 . 924 118 118 ALA HB H 1.667 0.010 . 925 118 118 ALA CA C 55.364 0.093 . 926 118 118 ALA CB C 18.627 0.085 . 927 118 118 ALA N N 119.916 0.068 . 928 119 119 LEU H H 7.988 0.012 . 929 119 119 LEU HA H 3.875 0.025 . 930 119 119 LEU HB2 H 1.974 0.013 . 931 119 119 LEU HB3 H 1.464 0.006 . 932 119 119 LEU HG H 0.808 0.004 . 933 119 119 LEU HD1 H 0.646 0.014 . 934 119 119 LEU CA C 58.425 0.102 . 935 119 119 LEU CB C 39.785 0.095 . 936 119 119 LEU CG C 25.718 0.106 . 937 119 119 LEU CD1 C 22.320 0.066 . 938 119 119 LEU N N 116.962 0.102 . 939 120 120 ILE H H 8.643 0.012 . 940 120 120 ILE HA H 4.749 0.010 . 941 120 120 ILE HB H 1.920 0.010 . 942 120 120 ILE HG13 H 1.724 0.012 . 943 120 120 ILE HG2 H 1.212 0.015 . 944 120 120 ILE HD1 H 0.935 0.016 . 945 120 120 ILE CA C 64.104 0.120 . 946 120 120 ILE CB C 39.242 0.079 . 947 120 120 ILE CG1 C 29.173 0.186 . 948 120 120 ILE CG2 C 17.052 0.050 . 949 120 120 ILE CD1 C 15.145 0.193 . 950 120 120 ILE N N 123.209 0.067 . 951 121 121 GLU H H 8.680 0.026 . 952 121 121 GLU HA H 4.508 0.022 . 953 121 121 GLU HB2 H 2.262 0.026 . 954 121 121 GLU HB3 H 1.998 0.030 . 955 121 121 GLU HG2 H 2.594 0.006 . 956 121 121 GLU HG3 H 2.203 0.022 . 957 121 121 GLU CA C 59.139 0.074 . 958 121 121 GLU CB C 29.233 0.187 . 959 121 121 GLU CG C 35.614 0.077 . 960 121 121 GLU N N 121.219 0.055 . 961 122 122 SER H H 7.834 0.018 . 962 122 122 SER HA H 4.783 0.010 . 963 122 122 SER HB2 H 4.180 0.017 . 964 122 122 SER HB3 H 4.180 0.017 . 965 122 122 SER CA C 58.581 0.087 . 966 122 122 SER CB C 64.656 0.066 . 967 122 122 SER N N 114.306 0.104 . 968 123 123 GLY H H 7.902 0.009 . 969 123 123 GLY HA2 H 4.614 0.008 . 970 123 123 GLY HA3 H 3.749 0.010 . 971 123 123 GLY CA C 45.080 0.071 . 972 123 123 GLY N N 108.666 0.038 . 973 124 124 MET H H 7.970 0.010 . 974 124 124 MET HA H 4.258 0.010 . 975 124 124 MET HB2 H 1.384 0.018 . 976 124 124 MET HB3 H 1.426 0.004 . 977 124 124 MET HG2 H 2.447 0.010 . 978 124 124 MET HG3 H 2.270 0.012 . 979 124 124 MET CA C 56.698 0.055 . 980 124 124 MET CB C 34.104 0.058 . 981 124 124 MET CG C 32.968 0.096 . 982 124 124 MET CE C 27.037 0.000 . 983 124 124 MET N N 123.358 0.067 . 984 125 125 LYS H H 8.903 0.021 . 985 125 125 LYS HA H 4.294 0.010 . 986 125 125 LYS HB2 H 1.808 0.009 . 987 125 125 LYS HB3 H 2.064 0.012 . 988 125 125 LYS HG2 H 1.639 0.014 . 989 125 125 LYS HG3 H 1.639 0.014 . 990 125 125 LYS HE2 H 3.035 0.010 . 991 125 125 LYS HE3 H 3.035 0.010 . 992 125 125 LYS CA C 56.909 0.032 . 993 125 125 LYS CB C 32.737 0.033 . 994 125 125 LYS CG C 25.429 0.017 . 995 125 125 LYS CD C 30.773 0.000 . 996 125 125 LYS CE C 41.068 0.000 . 997 125 125 LYS N N 125.848 0.123 . 998 126 126 TYR H H 9.242 0.023 . 999 126 126 TYR HA H 4.060 0.008 . 1000 126 126 TYR HB2 H 3.149 0.004 . 1001 126 126 TYR HB3 H 3.032 0.015 . 1002 126 126 TYR HD1 H 6.983 0.011 . 1003 126 126 TYR HE1 H 6.793 0.011 . 1004 126 126 TYR CA C 61.734 0.042 . 1005 126 126 TYR CB C 37.942 0.028 . 1006 126 126 TYR N N 124.016 0.094 . 1007 127 127 GLU H H 9.102 0.023 . 1008 127 127 GLU HA H 3.393 0.017 . 1009 127 127 GLU HB2 H 1.778 0.007 . 1010 127 127 GLU HB3 H 1.711 0.003 . 1011 127 127 GLU HG2 H 2.222 0.009 . 1012 127 127 GLU HG3 H 2.013 0.025 . 1013 127 127 GLU CA C 60.215 0.035 . 1014 127 127 GLU CB C 28.985 0.139 . 1015 127 127 GLU CG C 36.684 0.073 . 1016 127 127 GLU N N 119.702 0.097 . 1017 128 128 ASP H H 6.782 0.012 . 1018 128 128 ASP HA H 4.411 0.011 . 1019 128 128 ASP HB2 H 2.656 0.011 . 1020 128 128 ASP HB3 H 2.656 0.011 . 1021 128 128 ASP CA C 56.574 0.067 . 1022 128 128 ASP CB C 40.106 0.079 . 1023 128 128 ASP N N 118.661 0.079 . 1024 129 129 ALA H H 8.365 0.010 . 1025 129 129 ALA HA H 4.227 0.012 . 1026 129 129 ALA HB H 1.274 0.007 . 1027 129 129 ALA CA C 55.412 0.061 . 1028 129 129 ALA CB C 18.312 0.035 . 1029 129 129 ALA N N 125.068 0.124 . 1030 130 130 ILE H H 8.044 0.016 . 1031 130 130 ILE HA H 3.491 0.028 . 1032 130 130 ILE HB H 1.784 0.011 . 1033 130 130 ILE HG12 H 1.393 0.007 . 1034 130 130 ILE HG13 H 1.199 0.011 . 1035 130 130 ILE HG2 H 0.789 0.010 . 1036 130 130 ILE HD1 H 0.786 0.003 . 1037 130 130 ILE CA C 64.116 0.065 . 1038 130 130 ILE CB C 36.786 0.057 . 1039 130 130 ILE CG1 C 27.817 0.070 . 1040 130 130 ILE CG2 C 17.322 0.079 . 1041 130 130 ILE CD1 C 12.984 0.061 . 1042 130 130 ILE N N 115.533 0.056 . 1043 131 131 GLN H H 7.426 0.018 . 1044 131 131 GLN HA H 4.016 0.014 . 1045 131 131 GLN HB2 H 2.151 0.016 . 1046 131 131 GLN HB3 H 2.151 0.016 . 1047 131 131 GLN HG2 H 2.456 0.020 . 1048 131 131 GLN HG3 H 2.511 0.015 . 1049 131 131 GLN HE21 H 7.456 0.000 . 1050 131 131 GLN HE22 H 6.871 0.000 . 1051 131 131 GLN CA C 58.791 0.237 . 1052 131 131 GLN CB C 28.439 0.064 . 1053 131 131 GLN CG C 33.791 0.122 . 1054 131 131 GLN N N 118.503 0.074 . 1055 131 131 GLN NE2 N 111.469 0.026 . 1056 132 132 PHE H H 8.416 0.010 . 1057 132 132 PHE HA H 4.323 0.008 . 1058 132 132 PHE HB2 H 3.333 0.008 . 1059 132 132 PHE HB3 H 3.012 0.008 . 1060 132 132 PHE HD1 H 7.096 0.015 . 1061 132 132 PHE HE1 H 7.433 0.000 . 1062 132 132 PHE CA C 60.175 0.077 . 1063 132 132 PHE CB C 39.850 0.046 . 1064 132 132 PHE N N 120.679 0.055 . 1065 133 133 ILE H H 7.964 0.025 . 1066 133 133 ILE HA H 3.489 0.009 . 1067 133 133 ILE HB H 1.874 0.006 . 1068 133 133 ILE HG12 H 1.643 0.012 . 1069 133 133 ILE HG13 H 1.116 0.010 . 1070 133 133 ILE HD1 H 0.752 0.020 . 1071 133 133 ILE CA C 63.997 0.054 . 1072 133 133 ILE CB C 37.561 0.240 . 1073 133 133 ILE CG1 C 29.538 0.098 . 1074 133 133 ILE CG2 C 17.525 0.048 . 1075 133 133 ILE CD1 C 13.010 0.053 . 1076 133 133 ILE N N 116.466 0.138 . 1077 134 134 ARG H H 8.449 0.016 . 1078 134 134 ARG HA H 4.322 0.024 . 1079 134 134 ARG HB2 H 1.949 0.022 . 1080 134 134 ARG HB3 H 1.949 0.022 . 1081 134 134 ARG HG2 H 1.753 0.014 . 1082 134 134 ARG HG3 H 1.753 0.014 . 1083 134 134 ARG HE H 3.053 0.000 . 1084 134 134 ARG CA C 59.160 0.190 . 1085 134 134 ARG CB C 30.212 0.050 . 1086 134 134 ARG CG C 27.398 0.039 . 1087 134 134 ARG CD C 39.856 0.000 . 1088 134 134 ARG N N 119.204 0.060 . 1089 135 135 GLN H H 7.829 0.009 . 1090 135 135 GLN HA H 4.037 0.008 . 1091 135 135 GLN HB2 H 2.221 0.004 . 1092 135 135 GLN HB3 H 2.112 0.014 . 1093 135 135 GLN HG2 H 2.571 0.016 . 1094 135 135 GLN HG3 H 2.466 0.010 . 1095 135 135 GLN HE21 H 7.284 0.000 . 1096 135 135 GLN HE22 H 7.284 0.000 . 1097 135 135 GLN CA C 58.337 0.354 . 1098 135 135 GLN CB C 28.439 0.057 . 1099 135 135 GLN CG C 34.229 0.055 . 1100 135 135 GLN N N 117.511 0.137 . 1101 136 136 LYS H H 7.280 0.015 . 1102 136 136 LYS HA H 4.294 0.011 . 1103 136 136 LYS HB2 H 1.743 0.016 . 1104 136 136 LYS HB3 H 1.743 0.016 . 1105 136 136 LYS HG2 H 1.445 0.015 . 1106 136 136 LYS HG3 H 1.277 0.010 . 1107 136 136 LYS HD2 H 1.664 0.022 . 1108 136 136 LYS HD3 H 1.664 0.022 . 1109 136 136 LYS HE2 H 3.021 0.018 . 1110 136 136 LYS HE3 H 3.021 0.018 . 1111 136 136 LYS CA C 56.209 0.234 . 1112 136 136 LYS CB C 32.979 0.044 . 1113 136 136 LYS CG C 24.633 0.033 . 1114 136 136 LYS CD C 27.267 0.000 . 1115 136 136 LYS CE C 42.788 0.197 . 1116 136 136 LYS N N 116.364 0.072 . 1117 139 139 GLY HA2 H 3.973 0.012 . 1118 139 139 GLY HA3 H 3.699 0.011 . 1119 139 139 GLY CA C 44.845 0.044 . 1120 140 140 ALA H H 7.553 0.016 . 1121 140 140 ALA HA H 4.356 0.007 . 1122 140 140 ALA HB H 1.370 0.011 . 1123 140 140 ALA CA C 53.327 0.172 . 1124 140 140 ALA CB C 19.574 0.054 . 1125 140 140 ALA N N 121.841 0.087 . 1126 141 141 ILE H H 8.744 0.017 . 1127 141 141 ILE HA H 3.338 0.008 . 1128 141 141 ILE HB H 2.786 0.011 . 1129 141 141 ILE HG12 H 1.485 0.007 . 1130 141 141 ILE HG13 H 0.917 0.009 . 1131 141 141 ILE HG2 H 0.862 0.005 . 1132 141 141 ILE HD1 H 0.694 0.008 . 1133 141 141 ILE CA C 65.889 0.103 . 1134 141 141 ILE CB C 34.188 0.045 . 1135 141 141 ILE CG1 C 28.776 0.082 . 1136 141 141 ILE CG2 C 18.892 0.060 . 1137 141 141 ILE CD1 C 12.878 0.042 . 1138 141 141 ILE N N 113.228 0.063 . 1139 142 142 ASN H H 8.538 0.016 . 1140 142 142 ASN HA H 4.723 0.022 . 1141 142 142 ASN HB2 H 3.358 0.002 . 1142 142 142 ASN HB3 H 2.883 0.012 . 1143 142 142 ASN CA C 52.083 0.071 . 1144 142 142 ASN CB C 37.930 0.132 . 1145 142 142 ASN N N 126.808 0.094 . 1146 144 144 LYS HA H 4.167 0.000 . 1147 144 144 LYS HB2 H 1.961 0.000 . 1148 145 145 GLN H H 8.737 0.022 . 1149 145 145 GLN HA H 3.735 0.014 . 1150 145 145 GLN HB2 H 2.388 0.012 . 1151 145 145 GLN HB3 H 1.601 0.011 . 1152 145 145 GLN HG2 H 1.875 0.002 . 1153 145 145 GLN HG3 H 1.875 0.002 . 1154 145 145 GLN CA C 58.835 0.116 . 1155 145 145 GLN CB C 27.803 0.194 . 1156 145 145 GLN CG C 34.224 0.028 . 1157 145 145 GLN N N 120.931 0.030 . 1158 146 146 LEU H H 8.917 0.018 . 1159 146 146 LEU HA H 3.975 0.008 . 1160 146 146 LEU HB2 H 1.950 0.007 . 1161 146 146 LEU HB3 H 1.698 0.014 . 1162 146 146 LEU HG H 1.813 0.003 . 1163 146 146 LEU HD1 H 0.977 0.014 . 1164 146 146 LEU CA C 59.013 0.061 . 1165 146 146 LEU CB C 41.796 0.088 . 1166 146 146 LEU CG C 26.857 0.062 . 1167 146 146 LEU CD1 C 25.386 0.251 . 1168 146 146 LEU N N 122.433 0.047 . 1169 147 147 THR H H 7.948 0.013 . 1170 147 147 THR HA H 3.936 0.010 . 1171 147 147 THR HB H 4.139 0.013 . 1172 147 147 THR HG2 H 1.281 0.013 . 1173 147 147 THR CA C 66.512 0.107 . 1174 147 147 THR CB C 68.865 0.113 . 1175 147 147 THR CG2 C 21.346 0.072 . 1176 147 147 THR N N 115.378 0.161 . 1177 148 148 TYR H H 7.366 0.010 . 1178 148 148 TYR HA H 4.082 0.011 . 1179 148 148 TYR HB2 H 3.264 0.006 . 1180 148 148 TYR HB3 H 3.085 0.016 . 1181 148 148 TYR HE2 H 6.985 0.011 . 1182 148 148 TYR CA C 61.195 0.200 . 1183 148 148 TYR CB C 37.977 0.042 . 1184 148 148 TYR N N 120.402 0.072 . 1185 149 149 LEU H H 7.968 0.042 . 1186 149 149 LEU HA H 3.728 0.013 . 1187 149 149 LEU HB2 H 1.285 0.017 . 1188 149 149 LEU HB3 H 1.285 0.017 . 1189 149 149 LEU HG H 0.928 0.012 . 1190 149 149 LEU HD1 H 0.804 0.011 . 1191 149 149 LEU CA C 57.541 0.081 . 1192 149 149 LEU CB C 42.563 0.301 . 1193 149 149 LEU CG C 27.630 0.036 . 1194 149 149 LEU CD1 C 22.964 0.040 . 1195 149 149 LEU N N 119.957 0.077 . 1196 150 150 GLU H H 8.305 0.014 . 1197 150 150 GLU HA H 2.383 0.006 . 1198 150 150 GLU HB2 H 1.745 0.008 . 1199 150 150 GLU HB3 H 1.877 0.012 . 1200 150 150 GLU HG2 H 1.997 0.002 . 1201 150 150 GLU HG3 H 1.854 0.005 . 1202 150 150 GLU CA C 58.462 0.059 . 1203 150 150 GLU CB C 29.581 0.069 . 1204 150 150 GLU CG C 36.009 0.043 . 1205 150 150 GLU N N 120.132 0.144 . 1206 151 151 LYS H H 7.106 0.017 . 1207 151 151 LYS HA H 4.071 0.012 . 1208 151 151 LYS HB2 H 1.641 0.006 . 1209 151 151 LYS HB3 H 1.822 0.010 . 1210 151 151 LYS HG2 H 1.396 0.013 . 1211 151 151 LYS HG3 H 1.522 0.016 . 1212 151 151 LYS HD2 H 1.658 0.008 . 1213 151 151 LYS HD3 H 1.658 0.008 . 1214 151 151 LYS HE2 H 2.897 0.051 . 1215 151 151 LYS HE3 H 2.897 0.051 . 1216 151 151 LYS CA C 55.632 0.077 . 1217 151 151 LYS CB C 32.947 0.079 . 1218 151 151 LYS CG C 25.309 0.071 . 1219 151 151 LYS CD C 28.988 0.107 . 1220 151 151 LYS CE C 42.140 0.000 . 1221 151 151 LYS N N 114.600 0.028 . 1222 152 152 TYR H H 7.187 0.011 . 1223 152 152 TYR HA H 3.775 0.014 . 1224 152 152 TYR HB2 H 2.785 0.015 . 1225 152 152 TYR HB3 H 2.621 0.006 . 1226 152 152 TYR HE2 H 6.745 0.027 . 1227 152 152 TYR CA C 59.659 0.039 . 1228 152 152 TYR CB C 38.245 0.046 . 1229 152 152 TYR N N 123.664 0.099 . 1230 153 153 ARG H H 7.760 0.031 . 1231 153 153 ARG HA H 4.765 0.017 . 1232 153 153 ARG HB2 H 1.553 0.021 . 1233 153 153 ARG HG2 H 1.600 0.007 . 1234 153 153 ARG HG3 H 1.489 0.002 . 1235 153 153 ARG HD2 H 3.127 0.000 . 1236 153 153 ARG HD3 H 3.127 0.000 . 1237 153 153 ARG CA C 51.513 0.063 . 1238 153 153 ARG CB C 30.180 0.055 . 1239 153 153 ARG CG C 26.270 0.049 . 1240 153 153 ARG CD C 43.435 0.000 . 1241 153 153 ARG N N 130.321 0.138 . 1242 154 154 PRO HA H 4.640 0.015 . 1243 154 154 PRO HB2 H 2.161 0.005 . 1244 154 154 PRO HB3 H 2.161 0.005 . 1245 154 154 PRO HG2 H 2.038 0.012 . 1246 154 154 PRO HG3 H 2.038 0.012 . 1247 154 154 PRO HD2 H 3.765 0.011 . 1248 154 154 PRO HD3 H 3.822 0.020 . 1249 154 154 PRO CA C 62.055 0.084 . 1250 154 154 PRO CB C 33.603 0.056 . 1251 154 154 PRO CG C 27.076 0.117 . 1252 154 154 PRO CD C 50.512 0.269 . 1253 155 155 LYS H H 9.586 0.016 . 1254 155 155 LYS HA H 4.438 0.008 . 1255 155 155 LYS HB2 H 1.982 0.009 . 1256 155 155 LYS HB3 H 1.651 0.012 . 1257 155 155 LYS HG2 H 1.478 0.014 . 1258 155 155 LYS HG3 H 1.408 0.004 . 1259 155 155 LYS HE2 H 2.985 0.000 . 1260 155 155 LYS HE3 H 2.985 0.000 . 1261 155 155 LYS CA C 55.923 0.136 . 1262 155 155 LYS CB C 33.443 0.270 . 1263 155 155 LYS CG C 25.379 0.107 . 1264 155 155 LYS CD C 29.151 0.042 . 1265 155 155 LYS N N 122.066 0.050 . 1266 156 156 GLN H H 8.334 0.023 . 1267 156 156 GLN HA H 4.366 0.002 . 1268 156 156 GLN HB2 H 2.248 0.017 . 1269 156 156 GLN HB3 H 2.130 0.004 . 1270 156 156 GLN HG2 H 2.292 0.004 . 1271 156 156 GLN HG3 H 2.245 0.004 . 1272 156 156 GLN CA C 56.549 0.016 . 1273 156 156 GLN CB C 26.728 0.053 . 1274 156 156 GLN CG C 33.865 0.092 . 1275 156 156 GLN N N 117.702 0.125 . 1276 157 157 ARG H H 8.983 0.011 . 1277 157 157 ARG HA H 4.155 0.029 . 1278 157 157 ARG HB2 H 1.925 0.030 . 1279 157 157 ARG HG2 H 1.631 0.011 . 1280 157 157 ARG HG3 H 1.631 0.011 . 1281 157 157 ARG HD2 H 3.189 0.000 . 1282 157 157 ARG HD3 H 3.189 0.000 . 1283 157 157 ARG CA C 58.022 0.072 . 1284 157 157 ARG CB C 30.769 0.014 . 1285 157 157 ARG CG C 27.200 0.000 . 1286 157 157 ARG CD C 43.324 0.027 . 1287 157 157 ARG N N 117.466 0.046 . 1288 158 158 LEU H H 8.123 0.041 . 1289 158 158 LEU HA H 4.629 0.006 . 1290 158 158 LEU HB2 H 1.876 0.013 . 1291 158 158 LEU HB3 H 1.423 0.019 . 1292 158 158 LEU HG H 1.108 0.010 . 1293 158 158 LEU HD2 H 0.971 0.003 . 1294 158 158 LEU CA C 53.469 0.056 . 1295 158 158 LEU CB C 41.505 0.075 . 1296 158 158 LEU CG C 26.753 0.068 . 1297 158 158 LEU CD2 C 23.425 0.067 . 1298 158 158 LEU N N 117.973 0.008 . 1299 161 161 LYS H H 7.856 0.003 . 1300 161 161 LYS HA H 4.113 0.008 . 1301 161 161 LYS HB2 H 1.704 0.015 . 1302 161 161 LYS HB3 H 1.613 0.007 . 1303 161 161 LYS HG2 H 1.288 0.012 . 1304 161 161 LYS HG3 H 1.288 0.012 . 1305 161 161 LYS HE2 H 2.973 0.018 . 1306 161 161 LYS HE3 H 2.973 0.018 . 1307 161 161 LYS CA C 56.487 0.054 . 1308 161 161 LYS CB C 33.174 0.049 . 1309 161 161 LYS CG C 24.309 0.045 . 1310 161 161 LYS CD C 29.148 0.022 . 1311 161 161 LYS CE C 42.158 0.034 . 1312 162 162 ASP H H 7.878 0.009 . 1313 162 162 ASP HA H 4.361 0.007 . 1314 162 162 ASP HB2 H 2.646 0.030 . 1315 162 162 ASP HB3 H 2.531 0.002 . 1316 162 162 ASP CA C 55.918 0.089 . 1317 162 162 ASP CB C 42.238 0.078 . 1318 162 162 ASP N N 126.811 0.051 . stop_ save_