data_15306 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the C2 domain of human Smurf2 ; _BMRB_accession_number 15306 _BMRB_flat_file_name bmr15306.str _Entry_type original _Submission_date 2007-06-15 _Accession_date 2007-06-15 _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 Wiesner Silke . . 2 Ogunjimi Abiodun A. . 3 Wang Hong-Rui . . 4 Rotin Daniela . . 5 Sicheri Frank . . 6 Wrana Jeff L. . 7 Forman-Kay Julie D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 720 "13C chemical shifts" 433 "15N chemical shifts" 138 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-26 update BMRB 'update entity name' 2008-02-28 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Auto-inhibition of the HECT-type ubiquitin ligase Smurf2 through its C2 domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17719543 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wiesner Silke . . 2 Ogunjimi Abiodun A. . 3 Wang Hong-Rui . . 4 Rotin Daniela . . 5 Sicheri Frank . . 6 Wrana Jeff L. . 7 Forman-Kay Julie D. . stop_ _Journal_abbreviation Cell _Journal_volume 130 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 651 _Page_last 662 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C2 domain of Smurf2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C2 domain of Smurf2' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Inhibition of HECT domain activity' 'Phospholipid binding' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'C2 domain of Smurf2' _Molecular_mass 14707.108 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; GPVKLRLTVLCAKNLVKKDF FRLPDPFAKVVVDGSGQCHS TDTVKNTLDPKWNQHYDLYI GKSDSVTISVWNHKKIHKKQ GAGFLGCVRLLSNAINRLKD TGYQRLDLCKLGPNDNDTVR GQIVVSLQSRD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 10 GLY 2 11 PRO 3 12 VAL 4 13 LYS 5 14 LEU 6 15 ARG 7 16 LEU 8 17 THR 9 18 VAL 10 19 LEU 11 20 CYS 12 21 ALA 13 22 LYS 14 23 ASN 15 24 LEU 16 25 VAL 17 26 LYS 18 27 LYS 19 28 ASP 20 29 PHE 21 30 PHE 22 31 ARG 23 32 LEU 24 33 PRO 25 34 ASP 26 35 PRO 27 36 PHE 28 37 ALA 29 38 LYS 30 39 VAL 31 40 VAL 32 41 VAL 33 42 ASP 34 43 GLY 35 44 SER 36 45 GLY 37 46 GLN 38 47 CYS 39 48 HIS 40 49 SER 41 50 THR 42 51 ASP 43 52 THR 44 53 VAL 45 54 LYS 46 55 ASN 47 56 THR 48 57 LEU 49 58 ASP 50 59 PRO 51 60 LYS 52 61 TRP 53 62 ASN 54 63 GLN 55 64 HIS 56 65 TYR 57 66 ASP 58 67 LEU 59 68 TYR 60 69 ILE 61 70 GLY 62 71 LYS 63 72 SER 64 73 ASP 65 74 SER 66 75 VAL 67 76 THR 68 77 ILE 69 78 SER 70 79 VAL 71 80 TRP 72 81 ASN 73 82 HIS 74 83 LYS 75 84 LYS 76 85 ILE 77 86 HIS 78 87 LYS 79 88 LYS 80 89 GLN 81 90 GLY 82 91 ALA 83 92 GLY 84 93 PHE 85 94 LEU 86 95 GLY 87 96 CYS 88 97 VAL 89 98 ARG 90 99 LEU 91 100 LEU 92 101 SER 93 102 ASN 94 103 ALA 95 104 ILE 96 105 ASN 97 106 ARG 98 107 LEU 99 108 LYS 100 109 ASP 101 110 THR 102 111 GLY 103 112 TYR 104 113 GLN 105 114 ARG 106 115 LEU 107 116 ASP 108 117 LEU 109 118 CYS 110 119 LYS 111 120 LEU 112 121 GLY 113 122 PRO 114 123 ASN 115 124 ASP 116 125 ASN 117 126 ASP 118 127 THR 119 128 VAL 120 129 ARG 121 130 GLY 122 131 GLN 123 132 ILE 124 133 VAL 125 134 VAL 126 135 SER 127 136 LEU 128 137 GLN 129 138 SER 130 139 ARG 131 140 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 2JQZ "Solution Structure Of The C2 Domain Of Human Smurf2" 100.00 131 100.00 100.00 2.56e-89 DBJ BAG11417 "E3 ubiquitin-protein ligase SMURF2 [synthetic construct]" 100.00 748 100.00 100.00 2.00e-83 EMBL CDQ73842 "unnamed protein product [Oncorhynchus mykiss]" 83.21 200 97.25 99.08 6.22e-70 GB AAG25641 "ubiquitin E3 ligase SMURF2 [Homo sapiens]" 100.00 748 100.00 100.00 2.00e-83 GB AAG45422 "E3 ubiquitin ligase SMURF2 [Homo sapiens]" 100.00 748 100.00 100.00 2.15e-83 GB AAG50421 "E3 ubiquitin ligase Smurf2 [Homo sapiens]" 100.00 748 100.00 100.00 2.00e-83 GB AAG50422 "E3 ubiquitin ligase Smurf2 [Xenopus laevis]" 100.76 376 96.97 97.73 1.01e-82 GB AAH93876 "SMAD specific E3 ubiquitin protein ligase 2 [Homo sapiens]" 100.00 748 100.00 100.00 2.00e-83 REF NP_001082282 "E3 ubiquitin-protein ligase SMURF2 [Xenopus laevis]" 100.00 751 98.47 99.24 3.32e-82 REF NP_001100531 "E3 ubiquitin-protein ligase SMURF2 [Rattus norvegicus]" 100.00 748 100.00 100.00 1.90e-83 REF NP_073576 "E3 ubiquitin-protein ligase SMURF2 [Homo sapiens]" 100.00 748 100.00 100.00 2.00e-83 REF NP_079757 "E3 ubiquitin-protein ligase SMURF2 [Mus musculus]" 100.00 748 100.00 100.00 2.00e-83 REF XP_002186702 "PREDICTED: E3 ubiquitin-protein ligase SMURF2-like, partial [Taeniopygia guttata]" 55.73 292 98.63 100.00 2.95e-41 SP A2A5Z6 "RecName: Full=E3 ubiquitin-protein ligase SMURF2; AltName: Full=SMAD ubiquitination regulatory factor 2; AltName: Full=SMAD-spe" 100.00 748 100.00 100.00 2.00e-83 SP Q2TAS2 "RecName: Full=E3 ubiquitin-protein ligase SMURF2; AltName: Full=SMAD ubiquitination regulatory factor 2; AltName: Full=SMAD-spe" 100.00 751 98.47 99.24 3.32e-82 SP Q9HAU4 "RecName: Full=E3 ubiquitin-protein ligase SMURF2; Short=hSMURF2; AltName: Full=SMAD ubiquitination regulatory factor 2; AltName" 100.00 748 100.00 100.00 2.00e-83 TPG DAA18293 "TPA: SMAD specific E3 ubiquitin protein ligase 2 [Bos taurus]" 98.47 757 98.45 98.45 1.47e-78 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 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 _Variant _Vector_name _Details $entity 'recombinant technology' . Escherichia coli BL21(DE3) CodonPlus 'modified pET24d' ; pET24d was modified to include an N-terminal NusA tag followed by a TEV cleavage site (Gunter Stier, EMBL Heidelberg, Germany). ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.8 mM C2 domain' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' DTT 3 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; C2 domain 13C, 15N ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 20 mM '[U-13C; U-15N]' 'sodium chloride' 200 mM 'natural abundance' DTT 3 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 7.2 . 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 water C 13 protons ppm 4.772925 internal direct . . . 0.251449530 water H 1 protons ppm 4.772925 internal direct . . . 1 water N 15 protons ppm 4.772925 internal direct . . . 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_ _Software_label $XEASY stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'C2 domain of Smurf2' _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 10 1 GLY H H 8.234 0.01 1 2 10 1 GLY HA2 H 4.238 0.005 2 3 10 1 GLY HA3 H 4.041 0.01 2 4 10 1 GLY CA C 45.204 0.1 1 5 10 1 GLY N N 110.530 0.1 1 6 11 2 PRO HA H 4.498 0.005 1 7 11 2 PRO HB2 H 2.124 0.008 2 8 11 2 PRO HB3 H 1.768 0.013 2 9 11 2 PRO HD2 H 3.662 0.01 2 10 11 2 PRO HG2 H 2.019 0.009 2 11 11 2 PRO CA C 63.103 0.1 1 12 11 2 PRO CB C 32.993 0.1 1 13 11 2 PRO CD C 50.046 0.1 1 14 11 2 PRO CG C 27.671 0.1 1 15 12 3 VAL H H 8.356 0.01 1 16 12 3 VAL HA H 4.370 0.01 1 17 12 3 VAL HB H 2.164 0.006 1 18 12 3 VAL HG1 H 0.955 0.005 2 19 12 3 VAL HG2 H 0.966 0.005 2 20 12 3 VAL CA C 60.982 0.1 1 21 12 3 VAL CB C 34.005 0.1 1 22 12 3 VAL CG1 C 21.695 0.1 2 23 12 3 VAL CG2 C 21.010 0.1 2 24 12 3 VAL N N 119.528 0.1 1 25 13 4 LYS H H 8.542 0.01 1 26 13 4 LYS HA H 4.752 0.024 1 27 13 4 LYS HB2 H 1.708 0.011 2 28 13 4 LYS HB3 H 1.559 0.007 2 29 13 4 LYS HD2 H 1.841 0.005 2 30 13 4 LYS HD3 H 1.577 0.006 2 31 13 4 LYS HE2 H 2.850 0.005 2 32 13 4 LYS HE3 H 2.789 0.005 2 33 13 4 LYS HG2 H 0.863 0.012 2 34 13 4 LYS CA C 55.339 0.1 1 35 13 4 LYS CB C 33.640 0.1 1 36 13 4 LYS CD C 29.909 0.1 1 37 13 4 LYS CE C 42.220 0.1 1 38 13 4 LYS CG C 25.433 0.1 1 39 13 4 LYS N N 125.901 0.1 1 40 14 5 LEU H H 8.887 0.01 1 41 14 5 LEU HA H 4.927 0.01 1 42 14 5 LEU HB2 H 1.353 0.01 2 43 14 5 LEU HB3 H 1.238 0.01 2 44 14 5 LEU HD2 H 0.770 0.01 2 45 14 5 LEU CA C 52.944 0.1 1 46 14 5 LEU CB C 47.069 0.1 1 47 14 5 LEU CD2 C 25.992 0.1 2 48 14 5 LEU N N 126.276 0.1 1 49 15 6 ARG H H 9.361 0.01 1 50 15 6 ARG HA H 5.205 0.01 1 51 15 6 ARG HB2 H 1.781 0.01 2 52 15 6 ARG HB3 H 1.683 0.01 2 53 15 6 ARG HG2 H 1.707 0.01 2 54 15 6 ARG HG3 H 1.376 0.01 2 55 15 6 ARG CA C 55.064 0.1 1 56 15 6 ARG CB C 31.979 0.1 1 57 15 6 ARG CG C 26.788 0.1 1 58 15 6 ARG N N 123.745 0.1 1 59 16 7 LEU H H 9.694 0.016 1 60 16 7 LEU HA H 5.437 0.01 1 61 16 7 LEU HB2 H 1.969 0.014 2 62 16 7 LEU HB3 H 1.315 0.01 2 63 16 7 LEU HD2 H 0.850 0.005 2 64 16 7 LEU HG H 1.621 0.01 2 65 16 7 LEU CA C 53.777 0.1 1 66 16 7 LEU CB C 45.577 0.1 1 67 16 7 LEU CD2 C 25.433 0.1 2 68 16 7 LEU CG C 28.501 0.037 1 69 16 7 LEU N N 111.467 0.1 1 70 17 8 THR H H 9.470 0.019 1 71 17 8 THR HA H 4.904 0.005 1 72 17 8 THR HB H 4.350 0.008 1 73 17 8 THR HG2 H 1.221 0.005 2 74 17 8 THR CA C 62.827 0.1 1 75 17 8 THR CB C 69.540 0.1 1 76 17 8 THR CG2 C 21.336 0.1 2 77 17 8 THR N N 124.589 0.1 1 78 18 9 VAL H H 9.339 0.005 1 79 18 9 VAL HA H 4.374 0.005 1 80 18 9 VAL HB H 2.267 0.005 1 81 18 9 VAL HG1 H 0.849 0.006 2 82 18 9 VAL HG2 H 0.822 0.014 2 83 18 9 VAL CA C 61.708 0.1 1 84 18 9 VAL CB C 31.021 0.1 1 85 18 9 VAL CG1 C 23.373 0.1 2 86 18 9 VAL CG2 C 21.523 0.1 2 87 18 9 VAL N N 127.963 0.1 1 88 19 10 LEU H H 8.957 0.01 1 89 19 10 LEU HA H 4.334 0.010 1 90 19 10 LEU HB2 H 1.852 0.01 2 91 19 10 LEU HB3 H 1.328 0.01 2 92 19 10 LEU HD1 H 0.753 0.009 2 93 19 10 LEU HD2 H 0.271 0.01 2 94 19 10 LEU HG H 1.270 0.005 1 95 19 10 LEU CA C 59.232 0.1 1 96 19 10 LEU CB C 43.525 0.1 1 97 19 10 LEU CD1 C 23.528 0.111 2 98 19 10 LEU CD2 C 25.246 0.1 2 99 19 10 LEU CG C 27.857 0.1 1 100 19 10 LEU N N 127.775 0.1 1 101 20 11 CYS H H 8.038 0.007 1 102 20 11 CYS HA H 5.152 0.005 1 103 20 11 CYS HB2 H 3.368 0.011 2 104 20 11 CYS HB3 H 3.022 0.014 2 105 20 11 CYS CA C 55.928 0.1 1 106 20 11 CYS CB C 30.655 0.1 1 107 20 11 CYS N N 109.968 0.1 1 108 21 12 ALA H H 8.485 0.01 1 109 21 12 ALA HA H 5.397 0.01 1 110 21 12 ALA HB H 1.449 0.005 2 111 21 12 ALA CA C 50.707 0.1 1 112 21 12 ALA CB C 22.550 0.1 1 113 21 12 ALA N N 119.247 0.1 1 114 22 13 LYS H H 8.905 0.01 1 115 22 13 LYS HA H 5.144 0.005 1 116 22 13 LYS HB2 H 1.722 0.005 2 117 22 13 LYS HB3 H 1.518 0.009 2 118 22 13 LYS HD2 H 1.587 0.005 2 119 22 13 LYS HE2 H 2.887 0.005 2 120 22 13 LYS HG2 H 1.249 0.01 2 121 22 13 LYS CA C 54.063 0.1 1 122 22 13 LYS CB C 37.217 0.072 1 123 22 13 LYS CD C 29.350 0.1 1 124 22 13 LYS CE C 42.406 0.1 1 125 22 13 LYS CG C 24.975 0.1 1 126 22 13 LYS N N 117.934 0.1 1 127 23 14 ASN H H 9.099 0.01 1 128 23 14 ASN HA H 4.187 0.01 1 129 23 14 ASN HB2 H 3.083 0.01 2 130 23 14 ASN HB3 H 2.666 0.01 2 131 23 14 ASN HD21 H 7.704 0.01 2 132 23 14 ASN HD22 H 6.766 0.01 2 133 23 14 ASN CA C 53.735 0.1 1 134 23 14 ASN CB C 37.736 0.1 1 135 23 14 ASN N N 118.684 0.1 1 136 23 14 ASN ND2 N 112.452 0.1 1 137 24 15 LEU H H 8.294 0.01 1 138 24 15 LEU HA H 5.161 0.010 1 139 24 15 LEU HB2 H 1.659 0.010 2 140 24 15 LEU HB3 H 1.325 0.009 2 141 24 15 LEU HD1 H 0.774 0.008 2 142 24 15 LEU HG H 0.675 0.005 1 143 24 15 LEU CA C 55.261 0.1 1 144 24 15 LEU CB C 42.966 0.1 1 145 24 15 LEU CD1 C 23.856 0.1 2 146 24 15 LEU CG C 27.671 0.1 1 147 24 15 LEU N N 114.373 0.1 1 148 25 16 VAL H H 8.533 0.01 1 149 25 16 VAL HA H 3.635 0.007 1 150 25 16 VAL HB H 1.881 0.01 1 151 25 16 VAL HG1 H 0.972 0.005 2 152 25 16 VAL HG2 H 0.834 0.009 2 153 25 16 VAL CA C 62.318 0.1 1 154 25 16 VAL CB C 33.064 0.1 1 155 25 16 VAL CG1 C 20.762 0.1 2 156 25 16 VAL CG2 C 22.441 0.1 2 157 25 16 VAL N N 119.200 0.1 1 158 26 17 LYS H H 7.950 0.01 1 159 26 17 LYS HA H 4.302 0.005 1 160 26 17 LYS HB2 H 1.966 0.007 2 161 26 17 LYS HB3 H 1.471 0.007 2 162 26 17 LYS HD2 H 1.605 0.017 2 163 26 17 LYS HE2 H 2.852 0.006 2 164 26 17 LYS HE3 H 2.748 0.006 2 165 26 17 LYS HG2 H 1.270 0.012 2 166 26 17 LYS CA C 54.150 0.1 1 167 26 17 LYS CB C 33.826 0.1 1 168 26 17 LYS CD C 30.655 0.1 1 169 26 17 LYS CE C 42.406 0.1 1 170 26 17 LYS CG C 26.365 0.1 1 171 26 17 LYS N N 128.056 0.1 1 172 27 18 LYS H H 8.549 0.01 1 173 27 18 LYS HA H 4.078 0.008 1 174 27 18 LYS HB2 H 1.879 0.01 2 175 27 18 LYS HB3 H 1.752 0.006 2 176 27 18 LYS HD2 H 1.819 0.01 2 177 27 18 LYS HD3 H 1.718 0.01 2 178 27 18 LYS HE2 H 3.041 0.008 2 179 27 18 LYS HG2 H 1.474 0.011 2 180 27 18 LYS HG3 H 1.442 0.165 2 181 27 18 LYS CA C 58.626 0.1 1 182 27 18 LYS CB C 33.826 0.1 1 183 27 18 LYS CD C 29.723 0.1 1 184 27 18 LYS CG C 26.925 0.1 1 185 27 18 LYS N N 125.760 0.1 1 186 28 19 ASP H H 8.438 0.01 1 187 28 19 ASP HA H 4.801 0.007 1 188 28 19 ASP HB2 H 2.820 0.012 2 189 28 19 ASP HB3 H 2.571 0.006 2 190 28 19 ASP CA C 52.964 0.1 1 191 28 19 ASP CB C 43.518 0.1 1 192 28 19 ASP N N 119.247 0.1 1 193 29 20 PHE H H 8.506 0.01 1 194 29 20 PHE HA H 4.049 0.007 1 195 29 20 PHE HB2 H 2.896 0.01 2 196 29 20 PHE HB3 H 2.566 0.01 2 197 29 20 PHE HD1 H 6.825 0.01 3 198 29 20 PHE HD2 H 6.825 0.01 3 199 29 20 PHE HE1 H 7.312 0.005 3 200 29 20 PHE HE2 H 7.312 0.005 3 201 29 20 PHE CA C 60.767 0.028 1 202 29 20 PHE CB C 39.305 0.1 1 203 29 20 PHE CD1 C 130.415 0.1 3 204 29 20 PHE CE1 C 130.415 0.1 3 205 29 20 PHE N N 122.011 0.1 1 206 30 21 PHE H H 8.350 0.01 1 207 30 21 PHE HA H 4.677 0.01 1 208 30 21 PHE HB2 H 3.278 0.01 2 209 30 21 PHE HB3 H 2.999 0.011 2 210 30 21 PHE HD1 H 7.363 0.008 3 211 30 21 PHE HD2 H 7.363 0.008 3 212 30 21 PHE HE1 H 7.464 0.005 3 213 30 21 PHE HE2 H 7.464 0.005 3 214 30 21 PHE CA C 57.789 0.1 1 215 30 21 PHE CB C 40.824 0.1 1 216 30 21 PHE CD1 C 130.788 0.1 3 217 30 21 PHE CE1 C 130.788 0.1 3 218 30 21 PHE N N 113.764 0.1 1 219 31 22 ARG H H 7.631 0.01 1 220 31 22 ARG HA H 4.614 0.01 1 221 31 22 ARG HB2 H 1.804 0.005 2 222 31 22 ARG HB3 H 1.658 0.008 2 223 31 22 ARG HD2 H 3.250 0.008 2 224 31 22 ARG HG2 H 1.606 0.005 2 225 31 22 ARG HG3 H 1.569 0.005 2 226 31 22 ARG CA C 55.325 0.1 1 227 31 22 ARG CB C 33.640 0.1 1 228 31 22 ARG CD C 43.810 0.1 1 229 31 22 ARG CG C 27.484 0.1 1 230 31 22 ARG N N 118.778 0.1 1 231 32 23 LEU H H 8.699 0.01 1 232 32 23 LEU HA H 4.509 0.008 1 233 32 23 LEU HB2 H 1.740 0.005 2 234 32 23 LEU HB3 H 1.244 0.009 2 235 32 23 LEU HD1 H 0.868 0.010 2 236 32 23 LEU HD2 H 0.597 0.009 2 237 32 23 LEU HG H 1.635 0.01 1 238 32 23 LEU CA C 52.758 0.1 1 239 32 23 LEU CB C 42.593 0.1 1 240 32 23 LEU CD1 C 24.127 0.1 2 241 32 23 LEU CD2 C 22.447 0.178 2 242 32 23 LEU CG C 27.772 0.1 1 243 32 23 LEU N N 123.464 0.1 1 244 33 24 PRO HA H 4.648 0.011 1 245 33 24 PRO HB2 H 2.384 0.005 2 246 33 24 PRO HB3 H 1.559 0.005 2 247 33 24 PRO HD2 H 3.625 0.008 2 248 33 24 PRO HD3 H 3.438 0.008 2 249 33 24 PRO HG2 H 2.391 0.01 2 250 33 24 PRO HG3 H 1.939 0.01 2 251 33 24 PRO CA C 62.753 0.1 1 252 33 24 PRO CB C 33.965 0.044 1 253 33 24 PRO CD C 50.233 0.1 1 254 33 24 PRO CG C 25.992 0.1 1 255 34 25 ASP H H 7.463 0.01 1 256 34 25 ASP HA H 6.052 0.005 1 257 34 25 ASP HB2 H 2.998 0.01 2 258 34 25 ASP HB3 H 2.705 0.011 2 259 34 25 ASP CA C 51.080 0.1 1 260 34 25 ASP CB C 42.779 0.1 1 261 34 25 ASP N N 117.091 0.1 1 262 35 26 PRO HA H 5.968 0.005 1 263 35 26 PRO HB2 H 2.046 0.005 2 264 35 26 PRO HB3 H 1.896 0.008 2 265 35 26 PRO HD2 H 4.226 0.005 2 266 35 26 PRO HD3 H 3.860 0.013 2 267 35 26 PRO HG2 H 1.843 0.006 2 268 35 26 PRO HG3 H 1.479 0.005 2 269 35 26 PRO CA C 62.827 0.1 1 270 35 26 PRO CB C 35.132 0.1 1 271 35 26 PRO CD C 52.572 0.1 1 272 35 26 PRO CG C 29.723 0.1 1 273 36 27 PHE H H 9.284 0.01 1 274 36 27 PHE HA H 5.009 0.007 1 275 36 27 PHE HB2 H 3.205 0.005 2 276 36 27 PHE HB3 H 2.968 0.005 2 277 36 27 PHE HD1 H 7.321 0.005 3 278 36 27 PHE HD2 H 7.321 0.005 3 279 36 27 PHE HE1 H 6.982 0.013 3 280 36 27 PHE HE2 H 6.982 0.013 3 281 36 27 PHE HZ H 6.826 0.005 1 282 36 27 PHE CA C 56.301 0.1 1 283 36 27 PHE CB C 42.689 0.1 1 284 36 27 PHE CD1 C 131.907 0.1 3 285 36 27 PHE CE1 C 129.110 0.1 3 286 36 27 PHE CZ C 132.094 0.1 1 287 36 27 PHE N N 120.090 0.1 1 288 37 28 ALA H H 8.408 0.01 1 289 37 28 ALA HA H 5.481 0.007 1 290 37 28 ALA HB H 0.411 0.005 2 291 37 28 ALA CA C 49.186 0.1 1 292 37 28 ALA CB C 20.389 0.1 1 293 37 28 ALA N N 122.433 0.1 1 294 38 29 LYS H H 9.617 0.010 1 295 38 29 LYS HA H 5.267 0.009 1 296 38 29 LYS HB2 H 1.987 0.005 2 297 38 29 LYS HB3 H 1.702 0.005 2 298 38 29 LYS HD2 H 1.575 0.005 2 299 38 29 LYS HD3 H 1.476 0.005 2 300 38 29 LYS HE2 H 2.717 0.005 2 301 38 29 LYS HE3 H 2.538 0.005 2 302 38 29 LYS HG2 H 1.403 0.011 2 303 38 29 LYS CA C 54.901 0.1 1 304 38 29 LYS CB C 36.624 0.1 1 305 38 29 LYS CD C 30.282 0.1 1 306 38 29 LYS CE C 42.406 0.1 1 307 38 29 LYS CG C 25.992 0.1 1 308 38 29 LYS N N 121.964 0.1 1 309 39 30 VAL H H 9.159 0.008 1 310 39 30 VAL HA H 4.494 0.01 1 311 39 30 VAL HB H 1.661 0.01 1 312 39 30 VAL HG1 H 0.782 0.013 2 313 39 30 VAL HG2 H 0.669 0.005 2 314 39 30 VAL CA C 61.335 0.1 1 315 39 30 VAL CB C 34.954 0.1 1 316 39 30 VAL CG1 C 21.508 0.1 2 317 39 30 VAL CG2 C 21.336 0.1 2 318 39 30 VAL N N 124.497 0.1 1 319 40 31 VAL H H 8.659 0.007 1 320 40 31 VAL HA H 5.091 0.007 1 321 40 31 VAL HB H 2.086 0.005 1 322 40 31 VAL HG1 H 1.034 0.01 2 323 40 31 VAL HG2 H 0.992 0.011 2 324 40 31 VAL CA C 59.898 0.1 1 325 40 31 VAL CB C 36.959 0.1 1 326 40 31 VAL CG1 C 22.068 0.1 2 327 40 31 VAL CG2 C 21.896 0.1 2 328 40 31 VAL N N 124.589 0.1 1 329 41 32 VAL H H 7.786 0.01 1 330 41 32 VAL HA H 4.660 0.009 1 331 41 32 VAL HB H 2.326 0.01 1 332 41 32 VAL HG1 H 1.097 0.005 2 333 41 32 VAL HG2 H 0.954 0.007 2 334 41 32 VAL CA C 62.268 0.1 1 335 41 32 VAL CB C 30.995 0.1 1 336 41 32 VAL CG1 C 21.253 0.1 2 337 41 32 VAL CG2 C 22.153 0.059 2 338 41 32 VAL N N 125.385 0.1 1 339 42 33 ASP H H 8.568 0.01 1 340 42 33 ASP HA H 4.310 0.005 1 341 42 33 ASP HB2 H 2.611 0.006 2 342 42 33 ASP CA C 57.321 0.1 1 343 42 33 ASP CB C 40.727 0.1 1 344 42 33 ASP N N 130.868 0.1 1 345 43 34 GLY HA2 H 4.230 0.01 2 346 43 34 GLY HA3 H 3.818 0.01 2 347 43 34 GLY CA C 46.510 0.1 1 348 44 35 SER H H 8.049 0.01 1 349 44 35 SER HA H 4.928 0.006 1 350 44 35 SER HB2 H 4.285 0.005 2 351 44 35 SER HB3 H 3.954 0.005 2 352 44 35 SER CA C 58.067 0.1 1 353 44 35 SER CB C 67.393 0.1 1 354 44 35 SER N N 115.029 0.1 1 355 45 36 GLY H H 8.637 0.01 1 356 45 36 GLY HA2 H 4.338 0.005 2 357 45 36 GLY HA3 H 3.884 0.008 2 358 45 36 GLY CA C 46.137 0.1 1 359 45 36 GLY N N 109.265 0.1 1 360 46 37 GLN H H 8.329 0.01 1 361 46 37 GLN HA H 4.339 0.005 1 362 46 37 GLN HB2 H 2.164 0.014 2 363 46 37 GLN HB3 H 1.986 0.009 2 364 46 37 GLN HE21 H 8.235 0.01 2 365 46 37 GLN HE22 H 7.725 0.01 2 366 46 37 GLN HG2 H 2.507 0.007 2 367 46 37 GLN HG3 H 2.317 0.006 2 368 46 37 GLN CA C 56.002 0.1 1 369 46 37 GLN CB C 30.241 0.1 1 370 46 37 GLN CG C 34.938 0.1 1 371 46 37 GLN N N 120.699 0.1 1 372 46 37 GLN NE2 N 113.764 0.1 1 373 47 38 CYS H H 7.787 0.01 1 374 47 38 CYS HA H 5.257 0.01 1 375 47 38 CYS HB2 H 2.729 0.010 2 376 47 38 CYS CA C 56.761 0.1 1 377 47 38 CYS CB C 29.250 0.1 1 378 47 38 CYS N N 124.214 0.1 1 379 48 39 HIS H H 8.906 0.01 1 380 48 39 HIS HA H 4.730 0.01 1 381 48 39 HIS HB2 H 2.327 0.01 2 382 48 39 HIS HB3 H 1.770 0.01 2 383 48 39 HIS HD2 H 6.235 0.005 1 384 48 39 HIS CA C 54.888 0.1 1 385 48 39 HIS CB C 34.688 0.1 1 386 48 39 HIS CD2 C 117.786 0.1 1 387 48 39 HIS N N 125.807 0.1 1 388 49 40 SER H H 8.728 0.01 1 389 49 40 SER HA H 5.732 0.008 1 390 49 40 SER HB2 H 3.833 0.008 2 391 49 40 SER HB3 H 3.719 0.005 2 392 49 40 SER CA C 57.041 0.015 1 393 49 40 SER CB C 66.274 0.1 1 394 49 40 SER N N 116.034 0.1 1 395 50 41 THR H H 9.212 0.01 1 396 50 41 THR HA H 4.477 0.01 1 397 50 41 THR HB H 4.569 0.013 1 398 50 41 THR HG2 H 0.868 0.007 2 399 50 41 THR CA C 61.457 0.024 1 400 50 41 THR CB C 72.337 0.1 1 401 50 41 THR CG2 C 19.456 0.1 1 402 50 41 THR N N 115.404 0.1 1 403 51 42 ASP H H 9.424 0.01 1 404 51 42 ASP HA H 4.676 0.01 1 405 51 42 ASP HB2 H 2.906 0.005 2 406 51 42 ASP HB3 H 2.782 0.01 2 407 51 42 ASP CA C 54.996 0.1 1 408 51 42 ASP CB C 41.543 0.1 1 409 51 42 ASP N N 119.340 0.1 1 410 52 43 THR H H 8.650 0.01 1 411 52 43 THR HA H 4.858 0.006 1 412 52 43 THR HB H 3.863 0.005 1 413 52 43 THR HG2 H 1.114 0.005 2 414 52 43 THR CA C 62.637 0.1 1 415 52 43 THR CB C 70.191 0.1 1 416 52 43 THR CG2 C 23.933 0.1 1 417 52 43 THR N N 117.836 0.1 1 418 53 44 VAL H H 8.266 0.01 1 419 53 44 VAL HA H 4.363 0.011 1 420 53 44 VAL HB H 1.802 0.007 1 421 53 44 VAL HG1 H 1.012 0.005 2 422 53 44 VAL HG2 H 0.802 0.008 2 423 53 44 VAL CA C 61.086 0.1 1 424 53 44 VAL CB C 33.361 0.1 1 425 53 44 VAL CG1 C 22.930 0.1 2 426 53 44 VAL CG2 C 21.881 0.1 2 427 53 44 VAL N N 127.775 0.1 1 428 54 45 LYS H H 8.163 0.01 1 429 54 45 LYS HA H 4.229 0.006 1 430 54 45 LYS HB2 H 1.693 0.01 2 431 54 45 LYS HD2 H 1.664 0.010 2 432 54 45 LYS HE2 H 3.020 0.009 2 433 54 45 LYS HG2 H 1.533 0.007 2 434 54 45 LYS HG3 H 1.333 0.007 2 435 54 45 LYS CA C 56.627 0.1 1 436 54 45 LYS CB C 33.739 0.1 1 437 54 45 LYS CD C 29.350 0.1 1 438 54 45 LYS CE C 42.133 0.1 1 439 54 45 LYS CG C 25.806 0.1 1 440 54 45 LYS N N 120.934 0.1 1 441 55 46 ASN H H 9.642 0.01 1 442 55 46 ASN HA H 4.150 0.006 1 443 55 46 ASN HB2 H 2.858 0.005 2 444 55 46 ASN HB3 H 2.651 0.005 2 445 55 46 ASN HD21 H 7.676 0.01 2 446 55 46 ASN HD22 H 7.032 0.01 2 447 55 46 ASN CA C 54.029 0.1 1 448 55 46 ASN CB C 38.668 0.1 1 449 55 46 ASN N N 121.215 0.1 1 450 55 46 ASN ND2 N 114.701 0.1 1 451 56 47 THR H H 8.246 0.01 1 452 56 47 THR HA H 4.661 0.007 1 453 56 47 THR HB H 4.152 0.005 1 454 56 47 THR HG2 H 0.691 0.005 2 455 56 47 THR CA C 60.963 0.1 1 456 56 47 THR CB C 68.512 0.1 1 457 56 47 THR CG2 C 20.389 0.1 1 458 56 47 THR N N 111.936 0.1 1 459 57 48 LEU H H 8.245 0.01 1 460 57 48 LEU HA H 4.410 0.01 1 461 57 48 LEU HB2 H 1.840 0.005 2 462 57 48 LEU HB3 H 1.615 0.005 2 463 57 48 LEU HD1 H 0.892 0.008 2 464 57 48 LEU HD2 H 0.598 0.009 2 465 57 48 LEU HG H 1.607 0.005 1 466 57 48 LEU CA C 53.641 0.1 1 467 57 48 LEU CB C 41.570 0.1 1 468 57 48 LEU CD1 C 25.992 0.1 2 469 57 48 LEU CD2 C 22.456 0.040 2 470 57 48 LEU CG C 27.111 0.1 1 471 57 48 LEU N N 122.433 0.1 1 472 58 49 ASP H H 8.544 0.01 1 473 58 49 ASP HA H 5.419 0.005 1 474 58 49 ASP HB2 H 2.707 0.006 2 475 58 49 ASP HB3 H 2.231 0.008 2 476 58 49 ASP CA C 51.826 0.1 1 477 58 49 ASP CB C 44.085 0.1 1 478 58 49 ASP N N 116.903 0.1 1 479 59 50 PRO HA H 3.790 0.007 1 480 59 50 PRO HB2 H 1.246 0.01 2 481 59 50 PRO HB3 H 0.324 0.005 2 482 59 50 PRO HD2 H 3.203 0.010 2 483 59 50 PRO HD3 H 2.834 0.010 2 484 59 50 PRO HG2 H 1.267 0.011 2 485 59 50 PRO CA C 63.219 0.1 1 486 59 50 PRO CB C 32.661 0.044 1 487 59 50 PRO CD C 50.233 0.1 1 488 59 50 PRO CG C 29.536 0.1 1 489 60 51 LYS H H 7.806 0.01 1 490 60 51 LYS HA H 4.224 0.013 1 491 60 51 LYS HB2 H 1.785 0.005 2 492 60 51 LYS HB3 H 1.627 0.005 2 493 60 51 LYS HD2 H 1.660 0.01 2 494 60 51 LYS HE2 H 2.894 0.005 2 495 60 51 LYS HG2 H 1.343 0.01 2 496 60 51 LYS HG3 H 1.192 0.007 2 497 60 51 LYS CA C 55.521 0.1 1 498 60 51 LYS CB C 33.826 0.1 1 499 60 51 LYS CD C 29.723 0.1 1 500 60 51 LYS CE C 42.593 0.1 1 501 60 51 LYS CG C 25.619 0.1 1 502 60 51 LYS N N 119.996 0.1 1 503 61 52 TRP H H 7.791 0.01 1 504 61 52 TRP HA H 4.824 0.005 1 505 61 52 TRP HB2 H 3.490 0.077 2 506 61 52 TRP HB3 H 3.163 0.005 2 507 61 52 TRP HD1 H 7.435 0.009 1 508 61 52 TRP HE1 H 9.514 0.01 1 509 61 52 TRP HH2 H 6.743 0.012 1 510 61 52 TRP HZ2 H 6.763 0.012 1 511 61 52 TRP HZ3 H 6.628 0.011 1 512 61 52 TRP CA C 60.590 0.1 1 513 61 52 TRP CB C 29.715 0.1 1 514 61 52 TRP CD1 C 127.991 0.1 1 515 61 52 TRP CH2 C 112.427 0.1 1 516 61 52 TRP CZ2 C 119.597 0.1 1 517 61 52 TRP CZ3 C 122.158 0.1 1 518 61 52 TRP N N 122.386 0.1 1 519 61 52 TRP NE1 N 129.322 0.1 1 520 62 53 ASN H H 9.040 0.01 1 521 62 53 ASN HA H 4.419 0.005 1 522 62 53 ASN HB2 H 3.418 0.005 2 523 62 53 ASN HB3 H 2.333 0.005 2 524 62 53 ASN HD21 H 7.506 0.01 2 525 62 53 ASN HD22 H 6.588 0.01 2 526 62 53 ASN CA C 53.789 0.1 1 527 62 53 ASN CB C 37.922 0.1 1 528 62 53 ASN N N 117.185 0.1 1 529 62 53 ASN ND2 N 109.077 0.1 1 530 63 54 GLN H H 7.512 0.01 1 531 63 54 GLN HA H 4.584 0.01 1 532 63 54 GLN HB2 H 1.945 0.005 2 533 63 54 GLN HB3 H 1.683 0.005 2 534 63 54 GLN HE21 H 7.410 0.01 2 535 63 54 GLN HE22 H 6.777 0.01 2 536 63 54 GLN HG2 H 2.355 0.01 2 537 63 54 GLN HG3 H 2.238 0.01 2 538 63 54 GLN CA C 55.008 0.1 1 539 63 54 GLN CB C 34.938 0.1 1 540 63 54 GLN CG C 36.430 0.1 1 541 63 54 GLN N N 116.341 0.1 1 542 63 54 GLN NE2 N 111.889 0.1 1 543 64 55 HIS H H 7.782 0.01 1 544 64 55 HIS HA H 5.796 0.005 1 545 64 55 HIS HB2 H 2.915 0.005 2 546 64 55 HIS HB3 H 2.576 0.005 2 547 64 55 HIS HD2 H 6.751 0.005 2 548 64 55 HIS CA C 53.059 0.1 1 549 64 55 HIS CB C 34.378 0.1 1 550 64 55 HIS CD2 C 118.485 0.1 1 551 64 55 HIS N N 118.403 0.1 1 552 65 56 TYR H H 8.657 0.01 1 553 65 56 TYR HA H 4.404 0.005 1 554 65 56 TYR HB2 H 2.164 0.01 2 555 65 56 TYR HB3 H 2.079 0.01 2 556 65 56 TYR HD1 H 6.642 0.008 3 557 65 56 TYR HD2 H 6.642 0.008 3 558 65 56 TYR HE1 H 6.453 0.011 3 559 65 56 TYR HE2 H 6.453 0.011 3 560 65 56 TYR CA C 57.430 0.1 1 561 65 56 TYR CB C 42.958 0.1 1 562 65 56 TYR CD1 C 132.281 0.1 3 563 65 56 TYR CE1 C 116.433 0.1 3 564 65 56 TYR N N 116.435 0.1 1 565 66 57 ASP H H 8.772 0.01 1 566 66 57 ASP HA H 5.283 0.005 1 567 66 57 ASP HB2 H 2.584 0.005 2 568 66 57 ASP HB3 H 2.091 0.007 2 569 66 57 ASP CA C 54.250 0.1 1 570 66 57 ASP CB C 40.914 0.1 1 571 66 57 ASP N N 124.776 0.1 1 572 67 58 LEU H H 9.175 0.01 1 573 67 58 LEU HA H 4.589 0.005 1 574 67 58 LEU HB2 H 1.699 0.010 2 575 67 58 LEU HB3 H 1.166 0.008 2 576 67 58 LEU HD1 H 0.719 0.01 2 577 67 58 LEU HD2 H 0.732 0.006 2 578 67 58 LEU HG H 0.725 0.01 1 579 67 58 LEU CA C 53.131 0.1 1 580 67 58 LEU CB C 45.060 0.048 1 581 67 58 LEU CD2 C 23.492 0.1 2 582 67 58 LEU CG C 27.298 0.1 1 583 67 58 LEU N N 124.558 0.1 1 584 68 59 TYR H H 8.877 0.01 1 585 68 59 TYR HA H 5.096 0.009 1 586 68 59 TYR HB2 H 2.856 0.011 2 587 68 59 TYR HB3 H 2.758 0.019 2 588 68 59 TYR HD1 H 7.005 0.011 3 589 68 59 TYR HD2 H 7.005 0.011 3 590 68 59 TYR HE1 H 6.820 0.007 3 591 68 59 TYR HE2 H 6.820 0.007 3 592 68 59 TYR CA C 57.606 0.1 1 593 68 59 TYR CB C 39.422 0.1 1 594 68 59 TYR CD1 C 132.094 0.1 3 595 68 59 TYR CE1 C 117.366 0.1 3 596 68 59 TYR N N 121.215 0.1 1 597 69 60 ILE H H 9.162 0.01 1 598 69 60 ILE HA H 4.551 0.01 1 599 69 60 ILE HB H 1.967 0.01 1 600 69 60 ILE HD1 H 0.724 0.005 2 601 69 60 ILE HG12 H 1.388 0.005 2 602 69 60 ILE HG13 H 1.108 0.008 2 603 69 60 ILE HG2 H 0.934 0.009 2 604 69 60 ILE CA C 59.471 0.1 1 605 69 60 ILE CB C 40.500 0.1 1 606 69 60 ILE CD1 C 13.876 0.1 1 607 69 60 ILE CG1 C 27.026 0.1 1 608 69 60 ILE CG2 C 18.912 0.1 1 609 69 60 ILE N N 124.823 0.1 1 610 70 61 GLY H H 9.960 0.01 1 611 70 61 GLY HA2 H 4.517 0.023 2 612 70 61 GLY HA3 H 3.881 0.006 2 613 70 61 GLY CA C 44.083 0.1 1 614 70 61 GLY N N 117.841 0.1 1 615 71 62 LYS H H 8.605 0.01 1 616 71 62 LYS HA H 4.090 0.005 1 617 71 62 LYS HB2 H 1.889 0.01 2 618 71 62 LYS HD2 H 1.742 0.005 2 619 71 62 LYS HE2 H 3.055 0.006 2 620 71 62 LYS HG2 H 1.527 0.006 2 621 71 62 LYS CA C 59.447 0.1 1 622 71 62 LYS CB C 33.453 0.1 1 623 71 62 LYS CD C 29.909 0.1 1 624 71 62 LYS CE C 42.316 0.341 1 625 71 62 LYS CG C 25.246 0.1 1 626 71 62 LYS N N 119.434 0.1 1 627 72 63 SER H H 8.544 0.01 1 628 72 63 SER HA H 4.811 0.006 1 629 72 63 SER HB2 H 3.975 0.009 2 630 72 63 SER CA C 57.606 0.1 1 631 72 63 SER CB C 64.013 0.1 1 632 72 63 SER N N 111.842 0.1 1 633 73 64 ASP H H 7.247 0.01 1 634 73 64 ASP HA H 4.867 0.006 1 635 73 64 ASP HB2 H 2.708 0.01 2 636 73 64 ASP CA C 55.500 0.1 1 637 73 64 ASP CB C 43.331 0.1 1 638 73 64 ASP N N 121.964 0.1 1 639 74 65 SER H H 8.742 0.01 1 640 74 65 SER HA H 5.074 0.010 1 641 74 65 SER HB2 H 3.936 0.008 2 642 74 65 SER CA C 56.301 0.1 1 643 74 65 SER CB C 67.579 0.1 1 644 74 65 SER N N 111.936 0.1 1 645 75 66 VAL H H 8.622 0.01 1 646 75 66 VAL HA H 5.095 0.007 1 647 75 66 VAL HB H 1.835 0.005 1 648 75 66 VAL HG1 H 0.863 0.01 2 649 75 66 VAL HG2 H 0.780 0.005 2 650 75 66 VAL CA C 60.217 0.1 1 651 75 66 VAL CB C 36.617 0.1 1 652 75 66 VAL CG1 C 22.762 0.1 2 653 75 66 VAL CG2 C 21.085 0.1 2 654 75 66 VAL N N 119.422 0.1 1 655 76 67 THR H H 9.152 0.007 1 656 76 67 THR HA H 5.199 0.005 1 657 76 67 THR HB H 4.007 0.006 1 658 76 67 THR HG2 H 1.178 0.005 2 659 76 67 THR CA C 63.014 0.1 1 660 76 67 THR CB C 69.703 0.1 1 661 76 67 THR CG2 C 21.322 0.1 1 662 76 67 THR N N 123.839 0.1 1 663 77 68 ILE H H 9.106 0.01 1 664 77 68 ILE HA H 5.389 0.005 1 665 77 68 ILE HB H 1.734 0.005 1 666 77 68 ILE HD1 H 0.811 0.01 2 667 77 68 ILE HG12 H 1.602 0.01 2 668 77 68 ILE HG13 H 0.862 0.01 2 669 77 68 ILE HG2 H 0.728 0.005 2 670 77 68 ILE CA C 59.844 0.1 1 671 77 68 ILE CB C 40.347 0.1 1 672 77 68 ILE CD1 C 15.551 0.1 1 673 77 68 ILE CG1 C 20.819 0.184 1 674 77 68 ILE CG2 C 18.539 0.1 1 675 77 68 ILE N N 129.275 0.1 1 676 78 69 SER H H 9.645 0.011 1 677 78 69 SER HA H 5.265 0.005 1 678 78 69 SER HB2 H 3.947 0.005 2 679 78 69 SER HB3 H 3.786 0.006 2 680 78 69 SER CA C 56.114 0.1 1 681 78 69 SER CB C 66.087 0.1 1 682 78 69 SER N N 120.559 0.1 1 683 79 70 VAL H H 8.482 0.005 1 684 79 70 VAL HA H 4.676 0.01 1 685 79 70 VAL HB H 1.406 0.013 1 686 79 70 VAL HG1 H 1.010 0.005 2 687 79 70 VAL HG2 H 0.685 0.01 2 688 79 70 VAL CA C 60.852 0.136 1 689 79 70 VAL CB C 32.992 0.1 1 690 79 70 VAL CG1 C 23.388 0.1 2 691 79 70 VAL CG2 C 22.511 0.1 2 692 79 70 VAL N N 121.777 0.1 1 693 80 71 TRP H H 8.627 0.007 1 694 80 71 TRP HA H 4.930 0.009 1 695 80 71 TRP HB2 H 2.745 0.005 2 696 80 71 TRP HB3 H 1.528 0.005 2 697 80 71 TRP HD1 H 6.384 0.008 1 698 80 71 TRP HE1 H 10.016 0.01 1 699 80 71 TRP HE3 H 7.530 0.010 1 700 80 71 TRP HH2 H 7.251 0.005 1 701 80 71 TRP HZ2 H 7.575 0.005 1 702 80 71 TRP HZ3 H 7.021 0.011 1 703 80 71 TRP CA C 55.182 0.1 1 704 80 71 TRP CB C 34.058 0.053 1 705 80 71 TRP CD1 C 125.939 0.1 1 706 80 71 TRP CE3 C 119.970 0.1 1 707 80 71 TRP CH2 C 113.449 0.1 1 708 80 71 TRP CZ2 C 121.089 0.1 1 709 80 71 TRP CZ3 C 123.887 0.1 1 710 80 71 TRP N N 124.474 0.1 1 711 80 71 TRP NE1 N 127.635 0.1 1 712 81 72 ASN H H 9.891 0.01 1 713 81 72 ASN HA H 4.789 0.006 1 714 81 72 ASN HB2 H 3.360 0.013 2 715 81 72 ASN HB3 H 2.876 0.005 2 716 81 72 ASN HD21 H 9.026 0.01 2 717 81 72 ASN HD22 H 7.994 0.01 2 718 81 72 ASN CA C 51.049 0.1 1 719 81 72 ASN CB C 39.091 0.048 1 720 81 72 ASN N N 116.435 0.1 1 721 81 72 ASN ND2 N 117.887 0.1 1 722 82 73 HIS H H 9.967 0.01 1 723 82 73 HIS HA H 4.499 0.01 1 724 82 73 HIS HB2 H 3.808 0.01 2 725 82 73 HIS HB3 H 3.668 0.01 2 726 82 73 HIS CA C 60.788 0.1 1 727 82 73 HIS CB C 32.327 0.1 1 728 82 73 HIS N N 127.963 0.1 1 729 83 74 LYS H H 7.764 0.01 1 730 83 74 LYS HA H 4.297 0.01 1 731 83 74 LYS HB2 H 2.011 0.008 2 732 83 74 LYS HB3 H 1.863 0.005 2 733 83 74 LYS HD2 H 1.888 0.01 2 734 83 74 LYS HE2 H 3.033 0.005 2 735 83 74 LYS HG2 H 1.756 0.005 2 736 83 74 LYS HG3 H 1.689 0.005 2 737 83 74 LYS CA C 59.232 0.1 1 738 83 74 LYS CB C 33.640 0.1 1 739 83 74 LYS CD C 30.096 0.1 1 740 83 74 LYS CE C 42.779 0.1 1 741 83 74 LYS CG C 28.044 0.1 1 742 83 74 LYS N N 112.592 0.1 1 743 84 75 LYS H H 7.626 0.01 1 744 84 75 LYS HA H 4.607 0.005 1 745 84 75 LYS HB2 H 2.151 0.005 2 746 84 75 LYS HB3 H 1.542 0.01 2 747 84 75 LYS HD2 H 1.689 0.007 2 748 84 75 LYS HE2 H 3.167 0.007 2 749 84 75 LYS HE3 H 2.952 0.005 2 750 84 75 LYS HG2 H 1.484 0.01 2 751 84 75 LYS HG3 H 1.371 0.01 2 752 84 75 LYS CA C 55.828 0.1 1 753 84 75 LYS CB C 36.064 0.1 1 754 84 75 LYS CD C 29.350 0.1 1 755 84 75 LYS CE C 42.779 0.1 1 756 84 75 LYS CG C 26.552 0.1 1 757 84 75 LYS N N 114.560 0.1 1 758 85 76 ILE H H 7.021 0.005 1 759 85 76 ILE HA H 4.132 0.007 1 760 85 76 ILE HB H 1.916 0.005 1 761 85 76 ILE HD1 H 0.728 0.005 2 762 85 76 ILE HG12 H 1.267 0.005 2 763 85 76 ILE HG13 H 1.156 0.011 2 764 85 76 ILE HG2 H 1.093 0.007 2 765 85 76 ILE CA C 64.013 0.1 1 766 85 76 ILE CB C 39.146 0.1 1 767 85 76 ILE CD1 C 14.906 0.1 1 768 85 76 ILE CG1 C 26.653 0.1 1 769 85 76 ILE CG2 C 18.912 0.1 1 770 85 76 ILE N N 113.811 0.1 1 771 86 77 HIS H H 8.335 0.01 1 772 86 77 HIS HA H 4.612 0.008 1 773 86 77 HIS HB2 H 3.129 0.005 2 774 86 77 HIS HD2 H 7.029 0.007 2 775 86 77 HIS CA C 56.815 0.1 1 776 86 77 HIS CB C 30.461 0.1 1 777 86 77 HIS CD2 C 118.478 0.1 1 778 86 77 HIS N N 117.841 0.1 1 779 87 78 LYS H H 7.587 0.01 1 780 87 78 LYS HA H 4.094 0.005 1 781 87 78 LYS HB2 H 1.900 0.009 2 782 87 78 LYS HB3 H 1.801 0.005 2 783 87 78 LYS HD2 H 1.702 0.005 2 784 87 78 LYS HE2 H 3.064 0.007 2 785 87 78 LYS HG2 H 1.324 0.005 2 786 87 78 LYS CA C 57.628 0.1 1 787 87 78 LYS CB C 32.893 0.1 1 788 87 78 LYS CD C 29.163 0.1 1 789 87 78 LYS CE C 42.503 0.745 1 790 87 78 LYS CG C 25.619 0.1 1 791 87 78 LYS N N 120.652 0.1 1 792 88 79 LYS H H 7.585 0.01 1 793 88 79 LYS HA H 4.304 0.01 1 794 88 79 LYS HB2 H 1.940 0.015 2 795 88 79 LYS HB3 H 1.603 0.01 2 796 88 79 LYS HD2 H 1.713 0.005 2 797 88 79 LYS HE2 H 3.049 0.006 2 798 88 79 LYS HG2 H 1.427 0.008 2 799 88 79 LYS CA C 56.467 0.1 1 800 88 79 LYS CB C 34.013 0.1 1 801 88 79 LYS CD C 29.723 0.1 1 802 88 79 LYS CE C 42.503 0.213 1 803 88 79 LYS CG C 25.060 0.1 1 804 88 79 LYS N N 115.872 0.1 1 805 89 80 GLN H H 8.625 0.01 1 806 89 80 GLN HA H 4.192 0.01 1 807 89 80 GLN HB2 H 2.105 0.005 2 808 89 80 GLN HG2 H 2.406 0.005 2 809 89 80 GLN CA C 57.590 0.1 1 810 89 80 GLN CB C 28.331 0.128 1 811 89 80 GLN CG C 34.108 0.129 1 812 89 80 GLN N N 121.308 0.1 1 813 90 81 GLY H H 8.791 0.01 1 814 90 81 GLY HA2 H 4.332 0.01 2 815 90 81 GLY HA3 H 3.850 0.005 2 816 90 81 GLY CA C 45.950 0.1 1 817 90 81 GLY N N 112.984 0.1 1 818 91 82 ALA H H 7.951 0.01 1 819 91 82 ALA HA H 4.485 0.005 1 820 91 82 ALA HB H 1.595 0.005 2 821 91 82 ALA CA C 53.404 0.1 1 822 91 82 ALA CB C 20.762 0.1 1 823 91 82 ALA N N 123.745 0.1 1 824 92 83 GLY H H 8.860 0.01 1 825 92 83 GLY HA2 H 4.270 0.005 2 826 92 83 GLY HA3 H 4.262 0.01 2 827 92 83 GLY CA C 46.689 0.1 1 828 92 83 GLY N N 105.564 0.1 1 829 93 84 PHE H H 8.113 0.01 1 830 93 84 PHE HA H 3.440 0.005 1 831 93 84 PHE HB2 H 2.902 0.01 2 832 93 84 PHE HB3 H 2.822 0.011 2 833 93 84 PHE HD1 H 6.321 0.008 3 834 93 84 PHE HD2 H 6.321 0.008 3 835 93 84 PHE HE1 H 6.973 0.005 3 836 93 84 PHE HE2 H 6.973 0.005 3 837 93 84 PHE HZ H 7.253 0.010 1 838 93 84 PHE CA C 59.932 0.1 1 839 93 84 PHE CB C 39.141 0.015 1 840 93 84 PHE CD1 C 130.788 0.1 3 841 93 84 PHE CE1 C 129.856 0.1 3 842 93 84 PHE CZ C 128.177 0.1 1 843 93 84 PHE N N 121.215 0.1 1 844 94 85 LEU H H 8.204 0.005 1 845 94 85 LEU HA H 4.334 0.005 1 846 94 85 LEU HB2 H 1.517 0.011 2 847 94 85 LEU HB3 H 1.037 0.012 2 848 94 85 LEU HD1 H 0.922 0.010 2 849 94 85 LEU HG H 0.734 0.005 1 850 94 85 LEU CA C 53.569 0.058 1 851 94 85 LEU CB C 43.255 0.115 1 852 94 85 LEU CD1 C 24.042 0.1 2 853 94 85 LEU CG C 27.111 0.1 1 854 94 85 LEU N N 125.432 0.1 1 855 95 86 GLY HA2 H 4.222 0.009 2 856 95 86 GLY HA3 H 3.147 0.009 2 857 95 86 GLY CA C 45.570 0.1 1 858 96 87 CYS H H 9.230 0.007 1 859 96 87 CYS HA H 5.838 0.008 1 860 96 87 CYS HB2 H 2.906 0.006 2 861 96 87 CYS CA C 55.882 0.1 1 862 96 87 CYS CB C 33.259 0.1 1 863 96 87 CYS N N 114.935 0.1 1 864 97 88 VAL H H 9.242 0.008 1 865 97 88 VAL HA H 4.575 0.007 1 866 97 88 VAL HB H 2.031 0.01 1 867 97 88 VAL HG1 H 0.947 0.005 2 868 97 88 VAL HG2 H 0.925 0.005 2 869 97 88 VAL CA C 61.769 0.1 1 870 97 88 VAL CB C 35.684 0.1 1 871 97 88 VAL CG1 C 22.441 0.1 2 872 97 88 VAL CG2 C 22.083 0.1 2 873 97 88 VAL N N 115.966 0.1 1 874 98 89 ARG H H 8.665 0.005 1 875 98 89 ARG HA H 5.166 0.009 1 876 98 89 ARG HB2 H 1.773 0.01 2 877 98 89 ARG HB3 H 1.685 0.005 2 878 98 89 ARG HD2 H 3.206 0.008 2 879 98 89 ARG HG2 H 1.692 0.01 2 880 98 89 ARG HG3 H 1.535 0.005 2 881 98 89 ARG CA C 54.929 0.1 1 882 98 89 ARG CB C 31.961 0.1 1 883 98 89 ARG CD C 43.727 0.1 1 884 98 89 ARG CG C 28.417 0.1 1 885 98 89 ARG N N 125.526 0.1 1 886 99 90 LEU H H 9.611 0.011 1 887 99 90 LEU HA H 4.644 0.005 1 888 99 90 LEU HB2 H 1.985 0.005 2 889 99 90 LEU HB3 H 1.166 0.005 2 890 99 90 LEU HD1 H 0.755 0.007 2 891 99 90 LEU HD2 H 0.674 0.01 2 892 99 90 LEU HG H 1.545 0.005 1 893 99 90 LEU CA C 53.217 0.1 1 894 99 90 LEU CB C 43.339 0.1 1 895 99 90 LEU CD1 C 24.500 0.1 2 896 99 90 LEU CD2 C 25.992 0.1 2 897 99 90 LEU CG C 27.111 0.1 1 898 99 90 LEU N N 127.119 0.1 1 899 100 91 LEU H H 7.953 0.01 1 900 100 91 LEU HA H 4.540 0.007 1 901 100 91 LEU HB2 H 1.894 0.008 2 902 100 91 LEU HD1 H 1.032 0.013 2 903 100 91 LEU HD2 H 0.953 0.007 2 904 100 91 LEU HG H 1.849 0.008 1 905 100 91 LEU CA C 54.523 0.1 1 906 100 91 LEU CB C 42.593 0.1 1 907 100 91 LEU CD1 C 25.806 0.1 1 908 100 91 LEU CD2 C 23.388 0.1 1 909 100 91 LEU CG C 28.603 0.1 1 910 100 91 LEU N N 122.527 0.1 1 911 101 92 SER H H 8.754 0.01 1 912 101 92 SER HA H 3.950 0.009 1 913 101 92 SER CA C 63.171 0.1 1 914 101 92 SER N N 115.966 0.1 1 915 102 93 ASN H H 7.765 0.01 1 916 102 93 ASN HA H 4.500 0.005 1 917 102 93 ASN HB2 H 2.898 0.01 2 918 102 93 ASN HD21 H 7.592 0.01 2 919 102 93 ASN HD22 H 7.005 0.01 2 920 102 93 ASN CA C 56.487 0.1 1 921 102 93 ASN CB C 37.514 0.1 1 922 102 93 ASN N N 116.950 0.1 1 923 102 93 ASN ND2 N 113.576 0.1 1 924 103 94 ALA H H 7.345 0.01 1 925 103 94 ALA HA H 4.230 0.005 1 926 103 94 ALA HB H 1.614 0.006 2 927 103 94 ALA CA C 54.843 0.1 1 928 103 94 ALA CB C 19.643 0.1 1 929 103 94 ALA N N 124.495 0.1 1 930 104 95 ILE H H 8.322 0.01 1 931 104 95 ILE HA H 3.280 0.005 1 932 104 95 ILE HB H 1.967 0.01 1 933 104 95 ILE HD1 H 0.788 0.005 2 934 104 95 ILE HG12 H 1.665 0.005 2 935 104 95 ILE HG13 H 0.629 0.005 2 936 104 95 ILE HG2 H 0.749 0.010 2 937 104 95 ILE CA C 66.184 0.1 1 938 104 95 ILE CB C 37.922 0.1 1 939 104 95 ILE CD1 C 14.249 0.1 1 940 104 95 ILE CG1 C 30.842 0.1 1 941 104 95 ILE CG2 C 17.979 0.1 1 942 104 95 ILE N N 119.310 0.1 1 943 105 96 ASN H H 7.815 0.01 1 944 105 96 ASN HA H 4.332 0.006 1 945 105 96 ASN HB2 H 2.838 0.005 2 946 105 96 ASN CA C 56.487 0.1 1 947 105 96 ASN CB C 38.855 0.1 1 948 105 96 ASN N N 114.748 0.1 1 949 106 97 ARG H H 7.595 0.01 1 950 106 97 ARG HA H 4.257 0.01 1 951 106 97 ARG HB2 H 1.960 0.006 2 952 106 97 ARG HD2 H 3.278 0.005 2 953 106 97 ARG HG2 H 1.784 0.006 2 954 106 97 ARG HG3 H 1.697 0.005 2 955 106 97 ARG CA C 58.294 0.1 1 956 106 97 ARG CB C 31.401 0.1 1 957 106 97 ARG CD C 43.391 0.1 1 958 106 97 ARG CG C 28.044 0.1 1 959 106 97 ARG N N 117.934 0.1 1 960 107 98 LEU H H 8.179 0.01 1 961 107 98 LEU HA H 4.288 0.010 1 962 107 98 LEU HB2 H 1.797 0.005 2 963 107 98 LEU HB3 H 1.417 0.005 2 964 107 98 LEU HD1 H 0.778 0.008 2 965 107 98 LEU HD2 H 0.795 0.005 2 966 107 98 LEU HG H 1.882 0.01 1 967 107 98 LEU CA C 55.735 0.1 1 968 107 98 LEU CB C 44.264 0.1 1 969 107 98 LEU CD1 C 25.806 0.1 2 970 107 98 LEU CD2 C 23.856 0.1 2 971 107 98 LEU CG C 27.671 0.1 1 972 107 98 LEU N N 116.341 0.1 1 973 108 99 LYS H H 8.058 0.01 1 974 108 99 LYS HA H 4.078 0.005 1 975 108 99 LYS HB2 H 1.778 0.005 2 976 108 99 LYS HB3 H 1.641 0.01 2 977 108 99 LYS HD2 H 1.586 0.005 2 978 108 99 LYS HE2 H 3.041 0.012 2 979 108 99 LYS HG2 H 1.561 0.009 2 980 108 99 LYS HG3 H 1.356 0.005 2 981 108 99 LYS CA C 58.256 0.1 1 982 108 99 LYS CB C 32.520 0.1 1 983 108 99 LYS CD C 30.655 0.1 1 984 108 99 LYS CE C 42.316 0.762 1 985 108 99 LYS CG C 24.313 0.1 1 986 108 99 LYS N N 123.558 0.1 1 987 109 100 ASP H H 9.305 0.01 1 988 109 100 ASP HA H 4.672 0.006 1 989 109 100 ASP HB2 H 3.023 0.01 2 990 109 100 ASP HB3 H 3.029 0.01 2 991 109 100 ASP CA C 57.047 0.1 1 992 109 100 ASP CB C 39.041 0.1 1 993 109 100 ASP N N 115.779 0.1 1 994 110 101 THR H H 7.546 0.01 1 995 110 101 THR HA H 4.675 0.005 1 996 110 101 THR HB H 4.490 0.01 1 997 110 101 THR HG2 H 1.226 0.01 2 998 110 101 THR CA C 61.895 0.1 1 999 110 101 THR CB C 70.432 0.1 1 1000 110 101 THR CG2 C 21.322 0.1 1 1001 110 101 THR N N 129.087 0.1 1 1002 111 102 GLY H H 8.921 0.01 1 1003 111 102 GLY HA2 H 4.337 0.014 2 1004 111 102 GLY HA3 H 3.563 0.011 2 1005 111 102 GLY CA C 44.062 0.1 1 1006 111 102 GLY N N 112.780 0.1 1 1007 112 103 TYR H H 8.255 0.01 1 1008 112 103 TYR HA H 4.574 0.008 1 1009 112 103 TYR HB2 H 2.781 0.01 2 1010 112 103 TYR HB3 H 2.710 0.01 2 1011 112 103 TYR HD1 H 7.002 0.005 3 1012 112 103 TYR HD2 H 7.002 0.005 3 1013 112 103 TYR HE1 H 6.748 0.011 3 1014 112 103 TYR HE2 H 6.748 0.011 3 1015 112 103 TYR CA C 59.745 0.1 1 1016 112 103 TYR CB C 38.295 0.1 1 1017 112 103 TYR CD1 C 131.446 0.064 3 1018 112 103 TYR CE1 C 118.112 0.1 3 1019 112 103 TYR N N 117.653 0.1 1 1020 113 104 GLN H H 9.435 0.008 1 1021 113 104 GLN HA H 4.659 0.005 1 1022 113 104 GLN HB2 H 2.112 0.005 2 1023 113 104 GLN HB3 H 1.627 0.012 2 1024 113 104 GLN HE21 H 7.028 0.01 2 1025 113 104 GLN HE22 H 6.774 0.01 2 1026 113 104 GLN HG2 H 2.661 0.006 2 1027 113 104 GLN HG3 H 2.268 0.005 2 1028 113 104 GLN CA C 53.852 0.1 1 1029 113 104 GLN CB C 31.128 0.696 1 1030 113 104 GLN CG C 32.147 0.1 1 1031 113 104 GLN N N 121.964 0.1 1 1032 113 104 GLN NE2 N 112.264 0.1 1 1033 114 105 ARG H H 8.670 0.01 1 1034 114 105 ARG HA H 4.838 0.006 1 1035 114 105 ARG HB2 H 1.757 0.01 2 1036 114 105 ARG HB3 H 1.625 0.008 2 1037 114 105 ARG HD2 H 3.156 0.005 2 1038 114 105 ARG HG2 H 1.403 0.008 2 1039 114 105 ARG CA C 55.090 0.1 1 1040 114 105 ARG CB C 31.401 0.1 1 1041 114 105 ARG CD C 43.727 0.1 1 1042 114 105 ARG CG C 28.044 0.1 1 1043 114 105 ARG N N 122.246 0.1 1 1044 115 106 LEU H H 9.269 0.011 1 1045 115 106 LEU HA H 4.843 0.01 1 1046 115 106 LEU HB2 H 1.754 0.01 2 1047 115 106 LEU HB3 H 1.486 0.01 2 1048 115 106 LEU HD1 H 0.901 0.005 2 1049 115 106 LEU CA C 53.317 0.1 1 1050 115 106 LEU CB C 44.570 0.062 1 1051 115 106 LEU CD1 C 23.761 0.1 2 1052 115 106 LEU N N 126.088 0.1 1 1053 116 107 ASP H H 8.582 0.01 1 1054 116 107 ASP HA H 4.748 0.006 1 1055 116 107 ASP HB2 H 2.714 0.005 2 1056 116 107 ASP HB3 H 2.548 0.005 2 1057 116 107 ASP CA C 55.402 0.1 1 1058 116 107 ASP CB C 41.280 0.1 1 1059 116 107 ASP N N 122.714 0.1 1 1060 117 108 LEU H H 8.067 0.005 1 1061 117 108 LEU HA H 4.195 0.01 1 1062 117 108 LEU HB2 H 1.505 0.007 2 1063 117 108 LEU HB3 H 0.922 0.005 2 1064 117 108 LEU HD1 H 0.697 0.005 2 1065 117 108 LEU HD2 H 0.509 0.007 2 1066 117 108 LEU HG H 1.375 0.005 1 1067 117 108 LEU CA C 55.308 0.1 1 1068 117 108 LEU CB C 42.871 0.021 1 1069 117 108 LEU CD1 C 26.365 0.1 2 1070 117 108 LEU CD2 C 23.575 0.1 2 1071 117 108 LEU CG C 28.044 0.1 1 1072 117 108 LEU N N 121.121 0.1 1 1073 118 109 CYS H H 9.705 0.01 1 1074 118 109 CYS HA H 4.839 0.005 1 1075 118 109 CYS HB2 H 3.168 0.01 2 1076 118 109 CYS HB3 H 3.037 0.01 2 1077 118 109 CYS CA C 57.979 0.1 1 1078 118 109 CYS CB C 31.953 0.1 1 1079 118 109 CYS N N 118.403 0.1 1 1080 119 110 LYS H H 8.419 0.01 1 1081 119 110 LYS HA H 4.426 0.005 1 1082 119 110 LYS HB2 H 2.110 0.005 2 1083 119 110 LYS HB3 H 1.778 0.005 2 1084 119 110 LYS HD2 H 1.842 0.01 2 1085 119 110 LYS HD3 H 1.756 0.010 2 1086 119 110 LYS HE2 H 3.172 0.005 2 1087 119 110 LYS HE3 H 3.096 0.012 2 1088 119 110 LYS HG2 H 1.573 0.011 2 1089 119 110 LYS CA C 56.957 0.1 1 1090 119 110 LYS CB C 34.386 0.1 1 1091 119 110 LYS CD C 30.469 0.1 1 1092 119 110 LYS CE C 42.503 0.1 1 1093 119 110 LYS CG C 25.992 0.1 1 1094 119 110 LYS N N 120.090 0.1 1 1095 120 111 LEU H H 9.016 0.01 1 1096 120 111 LEU HA H 4.054 0.013 1 1097 120 111 LEU HB2 H 1.370 0.005 2 1098 120 111 LEU HB3 H 1.191 0.005 2 1099 120 111 LEU HD1 H 0.687 0.005 2 1100 120 111 LEU HD2 H 0.580 0.01 2 1101 120 111 LEU CA C 57.694 0.1 1 1102 120 111 LEU CB C 43.062 0.1 1 1103 120 111 LEU CD1 C 24.873 0.1 2 1104 120 111 LEU CD2 C 24.873 0.1 2 1105 120 111 LEU N N 123.089 0.1 1 1106 121 112 GLY H H 7.578 0.006 1 1107 121 112 GLY HA2 H 4.320 0.005 2 1108 121 112 GLY HA3 H 3.863 0.005 2 1109 121 112 GLY CA C 44.644 0.1 1 1110 121 112 GLY N N 105.939 0.1 1 1111 122 113 PRO HA H 4.365 0.005 1 1112 122 113 PRO HB2 H 2.337 0.010 2 1113 122 113 PRO HB3 H 1.960 0.006 2 1114 122 113 PRO HD2 H 3.676 0.005 2 1115 122 113 PRO HD3 H 3.605 0.006 2 1116 122 113 PRO HG2 H 2.068 0.011 2 1117 122 113 PRO HG3 H 1.978 0.007 2 1118 122 113 PRO CA C 64.692 0.1 1 1119 122 113 PRO CB C 32.663 0.044 1 1120 122 113 PRO CD C 49.932 0.1 1 1121 122 113 PRO CG C 27.484 0.1 1 1122 123 114 ASN H H 8.603 0.01 1 1123 123 114 ASN HA H 4.899 0.005 1 1124 123 114 ASN HB2 H 2.968 0.01 2 1125 123 114 ASN HB3 H 2.706 0.01 2 1126 123 114 ASN HD21 H 7.617 0.01 2 1127 123 114 ASN HD22 H 6.995 0.01 2 1128 123 114 ASN CA C 52.944 0.1 1 1129 123 114 ASN CB C 39.041 0.1 1 1130 123 114 ASN N N 115.591 0.1 1 1131 123 114 ASN ND2 N 113.764 0.1 1 1132 124 115 ASP H H 7.507 0.01 1 1133 124 115 ASP HA H 4.507 0.007 1 1134 124 115 ASP HB2 H 2.842 0.01 2 1135 124 115 ASP HB3 H 2.686 0.01 2 1136 124 115 ASP CA C 54.843 0.1 1 1137 124 115 ASP CB C 41.620 0.1 1 1138 124 115 ASP N N 121.215 0.1 1 1139 125 116 ASN H H 8.741 0.01 1 1140 125 116 ASN HA H 4.823 0.019 1 1141 125 116 ASN HB2 H 2.931 0.01 2 1142 125 116 ASN HB3 H 2.782 0.01 2 1143 125 116 ASN HD21 H 7.626 0.01 2 1144 125 116 ASN HD22 H 6.941 0.01 2 1145 125 116 ASN CA C 53.447 0.1 1 1146 125 116 ASN CB C 43.830 0.1 1 1147 125 116 ASN N N 120.137 0.1 1 1148 125 116 ASN ND2 N 113.014 0.1 1 1149 126 117 ASP H H 8.039 0.01 1 1150 126 117 ASP HA H 4.745 0.005 1 1151 126 117 ASP HB2 H 2.701 0.005 2 1152 126 117 ASP CA C 54.436 0.1 1 1153 126 117 ASP CB C 42.046 0.1 1 1154 126 117 ASP N N 120.746 0.1 1 1155 127 118 THR H H 8.361 0.01 1 1156 127 118 THR HA H 4.331 0.012 1 1157 127 118 THR HB H 4.059 0.005 1 1158 127 118 THR HG2 H 1.202 0.005 2 1159 127 118 THR CA C 62.454 0.1 1 1160 127 118 THR CB C 70.191 0.1 1 1161 127 118 THR CG2 C 22.254 0.1 1 1162 127 118 THR N N 116.903 0.1 1 1163 128 119 VAL H H 8.152 0.01 1 1164 128 119 VAL HA H 4.172 0.012 1 1165 128 119 VAL HB H 1.816 0.006 1 1166 128 119 VAL HG1 H 0.633 0.005 2 1167 128 119 VAL HG2 H 0.646 0.005 2 1168 128 119 VAL CA C 61.051 0.1 1 1169 128 119 VAL CB C 35.124 0.1 1 1170 128 119 VAL CG1 C 22.068 0.1 2 1171 128 119 VAL CG2 C 20.777 0.1 2 1172 128 119 VAL N N 119.903 0.1 1 1173 129 120 ARG H H 7.884 0.01 1 1174 129 120 ARG HA H 4.719 0.012 1 1175 129 120 ARG HB2 H 1.916 0.091 2 1176 129 120 ARG HB3 H 1.568 0.005 2 1177 129 120 ARG HD2 H 3.173 0.008 2 1178 129 120 ARG HG2 H 1.722 0.005 2 1179 129 120 ARG CA C 55.555 0.1 1 1180 129 120 ARG CB C 34.945 0.1 1 1181 129 120 ARG CD C 44.146 0.1 1 1182 129 120 ARG CG C 27.111 0.1 1 1183 129 120 ARG N N 122.621 0.1 1 1184 130 121 GLY H H 8.289 0.01 1 1185 130 121 GLY HA2 H 4.605 0.005 2 1186 130 121 GLY HA3 H 3.803 0.005 2 1187 130 121 GLY CA C 45.756 0.1 1 1188 130 121 GLY N N 107.626 0.1 1 1189 131 122 GLN H H 8.408 0.005 1 1190 131 122 GLN HA H 5.434 0.005 1 1191 131 122 GLN HB2 H 1.787 0.026 2 1192 131 122 GLN HE21 H 7.684 0.01 2 1193 131 122 GLN HE22 H 6.747 0.01 2 1194 131 122 GLN HG2 H 2.341 0.005 2 1195 131 122 GLN CA C 54.809 0.1 1 1196 131 122 GLN CB C 34.756 0.1 1 1197 131 122 GLN CG C 34.759 0.1 1 1198 131 122 GLN N N 114.654 0.1 1 1199 131 122 GLN NE2 N 113.014 0.1 1 1200 132 123 ILE H H 9.273 0.009 1 1201 132 123 ILE HA H 5.207 0.01 1 1202 132 123 ILE HB H 1.585 0.005 1 1203 132 123 ILE HD1 H 0.780 0.005 2 1204 132 123 ILE HG12 H 1.948 0.006 2 1205 132 123 ILE HG13 H 1.180 0.005 2 1206 132 123 ILE HG2 H 0.938 0.005 2 1207 132 123 ILE CA C 59.284 0.1 1 1208 132 123 ILE CB C 44.085 0.1 1 1209 132 123 ILE CD1 C 16.114 0.1 1 1210 132 123 ILE CG1 C 28.976 0.1 1 1211 132 123 ILE CG2 C 17.793 0.1 1 1212 132 123 ILE N N 118.216 0.1 1 1213 133 124 VAL H H 8.750 0.01 1 1214 133 124 VAL HA H 5.338 0.005 1 1215 133 124 VAL HB H 2.291 0.016 1 1216 133 124 VAL HG1 H 0.827 0.007 2 1217 133 124 VAL HG2 H 0.708 0.005 2 1218 133 124 VAL CA C 61.611 0.1 1 1219 133 124 VAL CB C 32.620 0.1 1 1220 133 124 VAL CG1 C 22.068 0.1 2 1221 133 124 VAL CG2 C 21.322 0.1 2 1222 133 124 VAL N N 126.088 0.1 1 1223 134 125 VAL H H 8.698 0.005 1 1224 134 125 VAL HA H 5.859 0.006 1 1225 134 125 VAL HB H 2.255 0.008 1 1226 134 125 VAL HG1 H 1.023 0.006 2 1227 134 125 VAL HG2 H 0.760 0.005 2 1228 134 125 VAL CA C 57.880 0.1 1 1229 134 125 VAL CB C 36.990 0.1 1 1230 134 125 VAL CG1 C 22.175 0.1 2 1231 134 125 VAL CG2 C 18.524 0.1 2 1232 134 125 VAL N N 117.895 0.1 1 1233 135 126 SER H H 8.746 0.005 1 1234 135 126 SER HA H 4.881 0.009 1 1235 135 126 SER HB2 H 3.379 0.013 2 1236 135 126 SER HB3 H 3.163 0.01 2 1237 135 126 SER CA C 56.860 0.1 1 1238 135 126 SER CB C 66.695 0.1 1 1239 135 126 SER N N 112.967 0.1 1 1240 136 127 LEU H H 9.710 0.01 1 1241 136 127 LEU HA H 5.244 0.01 1 1242 136 127 LEU HB2 H 1.438 0.005 2 1243 136 127 LEU HD1 H 0.850 0.01 2 1244 136 127 LEU HD2 H 0.825 0.005 2 1245 136 127 LEU HG H 1.547 0.010 1 1246 136 127 LEU CA C 54.436 0.1 1 1247 136 127 LEU CB C 46.137 0.1 1 1248 136 127 LEU CD1 C 27.298 0.1 2 1249 136 127 LEU CD2 C 26.179 0.1 2 1250 136 127 LEU CG C 28.790 0.1 1 1251 136 127 LEU N N 125.760 0.1 1 1252 137 128 GLN H H 9.256 0.023 1 1253 137 128 GLN HA H 5.128 0.006 1 1254 137 128 GLN HB2 H 2.131 0.005 2 1255 137 128 GLN HB3 H 1.882 0.005 2 1256 137 128 GLN HE21 H 7.238 0.01 2 1257 137 128 GLN HE22 H 6.855 0.01 2 1258 137 128 GLN HG2 H 2.436 0.009 2 1259 137 128 GLN HG3 H 2.332 0.005 2 1260 137 128 GLN CA C 54.063 0.1 1 1261 137 128 GLN CB C 34.063 0.053 1 1262 137 128 GLN CG C 34.572 0.1 1 1263 137 128 GLN N N 125.526 0.1 1 1264 137 128 GLN NE2 N 112.452 0.1 1 1265 138 129 SER H H 8.222 0.01 1 1266 138 129 SER HA H 4.476 0.01 1 1267 138 129 SER HB2 H 4.008 0.005 2 1268 138 129 SER HB3 H 3.869 0.007 2 1269 138 129 SER CA C 60.814 0.1 1 1270 138 129 SER CB C 63.116 0.1 1 1271 138 129 SER N N 125.620 0.1 1 1272 139 130 ARG H H 8.032 0.01 1 1273 139 130 ARG HA H 4.601 0.01 1 1274 139 130 ARG HB2 H 1.886 0.005 2 1275 139 130 ARG HB3 H 1.449 0.005 2 1276 139 130 ARG HD2 H 3.153 0.005 2 1277 139 130 ARG HD3 H 2.963 0.005 2 1278 139 130 ARG HG2 H 1.556 0.010 2 1279 139 130 ARG HG3 H 1.460 0.010 2 1280 139 130 ARG CA C 53.934 0.1 1 1281 139 130 ARG CB C 32.334 0.1 1 1282 139 130 ARG CD C 42.636 0.1 1 1283 139 130 ARG CG C 26.738 0.1 1 1284 139 130 ARG N N 123.136 0.1 1 1285 140 131 ASP H H 8.048 0.01 1 1286 140 131 ASP HA H 4.423 0.005 1 1287 140 131 ASP HB2 H 2.709 0.007 2 1288 140 131 ASP HB3 H 2.551 0.01 2 1289 140 131 ASP CA C 56.201 0.1 1 1290 140 131 ASP CB C 42.406 0.1 1 1291 140 131 ASP N N 126.557 0.1 1 stop_ save_