data_17554 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of tandem UBA of USP13 ; _BMRB_accession_number 17554 _BMRB_flat_file_name bmr17554.str _Entry_type original _Submission_date 2011-03-29 _Accession_date 2011-03-29 _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 Zhang Yuhang . . 2 Zhou Chenjie . . 3 Zhou Ziren . . 4 Song Aixin . . 5 Hun Hongyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 578 "13C chemical shifts" 351 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-05 original author . stop_ _Original_release_date 2012-03-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Domain Analysis Reveals That a Deubiquitinating Enzyme USP13 Performs Non-Activating Catalysis for Lys63-Linked Polyubiquitin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22216260 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Yuhang . . 2 Zhou Chenjie . . 3 Zhou Ziren . . 4 Song Aixin . . 5 Hu Hongyuhu . . stop_ _Journal_abbreviation 'Plos One' _Journal_volume 6 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e29362 _Page_last e29362 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'tandem UBA of USP13' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'tandem UBA of USP13' $USP13 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_USP13 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'tandem UBA of USP13' _Molecular_mass 13769.365 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 126 _Mol_residue_sequence ; DIDESSVMQLAEMGFPLEAC RKAVYFTGNMGAEVAFNWII VHMEEPDFAEPLTMPGYGGA ASAGASVFGASGLDNQPPEE IVAIITSMGFQRNQAIQALR ATNNNLERALDWIFSHPEFE EDSDFV ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 ILE 3 ASP 4 GLU 5 SER 6 SER 7 VAL 8 MET 9 GLN 10 LEU 11 ALA 12 GLU 13 MET 14 GLY 15 PHE 16 PRO 17 LEU 18 GLU 19 ALA 20 CYS 21 ARG 22 LYS 23 ALA 24 VAL 25 TYR 26 PHE 27 THR 28 GLY 29 ASN 30 MET 31 GLY 32 ALA 33 GLU 34 VAL 35 ALA 36 PHE 37 ASN 38 TRP 39 ILE 40 ILE 41 VAL 42 HIS 43 MET 44 GLU 45 GLU 46 PRO 47 ASP 48 PHE 49 ALA 50 GLU 51 PRO 52 LEU 53 THR 54 MET 55 PRO 56 GLY 57 TYR 58 GLY 59 GLY 60 ALA 61 ALA 62 SER 63 ALA 64 GLY 65 ALA 66 SER 67 VAL 68 PHE 69 GLY 70 ALA 71 SER 72 GLY 73 LEU 74 ASP 75 ASN 76 GLN 77 PRO 78 PRO 79 GLU 80 GLU 81 ILE 82 VAL 83 ALA 84 ILE 85 ILE 86 THR 87 SER 88 MET 89 GLY 90 PHE 91 GLN 92 ARG 93 ASN 94 GLN 95 ALA 96 ILE 97 GLN 98 ALA 99 LEU 100 ARG 101 ALA 102 THR 103 ASN 104 ASN 105 ASN 106 LEU 107 GLU 108 ARG 109 ALA 110 LEU 111 ASP 112 TRP 113 ILE 114 PHE 115 SER 116 HIS 117 PRO 118 GLU 119 PHE 120 GLU 121 GLU 122 ASP 123 SER 124 ASP 125 PHE 126 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 2LBC "Solution Structure Of Tandem Uba Of Usp13" 100.00 126 100.00 100.00 2.92e-86 DBJ BAF83027 "unnamed protein product [Homo sapiens]" 100.00 863 100.00 100.00 3.78e-79 DBJ BAG63715 "unnamed protein product [Homo sapiens]" 100.00 798 100.00 100.00 1.04e-79 EMBL CAL38193 "hypothetical protein [synthetic construct]" 100.00 863 100.00 100.00 2.92e-79 EMBL CAL38270 "hypothetical protein [synthetic construct]" 100.00 863 100.00 100.00 3.62e-79 EMBL CAL38486 "hypothetical protein [synthetic construct]" 100.00 863 100.00 100.00 3.62e-79 EMBL CAL38655 "hypothetical protein [synthetic construct]" 100.00 863 100.00 100.00 3.55e-79 GB AAC63405 "isopeptidase T-3 [Homo sapiens]" 100.00 863 100.00 100.00 3.20e-79 GB AAH16146 "Ubiquitin specific peptidase 13 (isopeptidase T-3) [Homo sapiens]" 100.00 863 100.00 100.00 2.66e-79 GB ABM83398 "ubiquitin specific peptidase 13 (isopeptidase T-3) [synthetic construct]" 100.00 863 100.00 100.00 2.66e-79 GB ABM86610 "ubiquitin specific peptidase 13 (isopeptidase T-3) [synthetic construct]" 100.00 863 100.00 100.00 2.66e-79 GB ADM34989 "ubiquitin specific protease 13 [Homo sapiens]" 100.00 863 100.00 100.00 2.66e-79 REF NP_001252567 "ubiquitin carboxyl-terminal hydrolase 13 [Macaca mulatta]" 100.00 863 99.21 100.00 6.51e-79 REF NP_003931 "ubiquitin carboxyl-terminal hydrolase 13 [Homo sapiens]" 100.00 863 100.00 100.00 2.66e-79 REF XP_002814369 "PREDICTED: ubiquitin carboxyl-terminal hydrolase 13, partial [Pongo abelii]" 100.00 293 100.00 100.00 4.98e-84 REF XP_003310172 "PREDICTED: ubiquitin carboxyl-terminal hydrolase 13 isoform X1 [Pan troglodytes]" 100.00 863 99.21 100.00 5.30e-79 REF XP_003434175 "PREDICTED: ubiquitin carboxyl-terminal hydrolase 13 [Canis lupus familiaris]" 100.00 863 98.41 99.21 3.26e-78 SP Q92995 "RecName: Full=Ubiquitin carboxyl-terminal hydrolase 13; AltName: Full=Deubiquitinating enzyme 13; AltName: Full=Isopeptidase T-" 100.00 863 100.00 100.00 2.66e-79 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $USP13 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 $USP13 'recombinant technology' . Escherichia coli . pET-32M 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 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' $USP13 1 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' $USP13 1 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA2.0 _Saveframe_category software _Name ARIA2.0 _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' 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_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 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_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D HNHA' '3D HCCH-TOCSY' 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 'tandem UBA of USP13' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ASP HA H 4.589 0.004 1 2 1 1 ASP HB2 H 2.694 0.016 2 3 1 1 ASP HB3 H 2.589 0.003 2 4 1 1 ASP H H 8.471 0.001 1 5 1 1 ASP CA C 54.789 0.051 1 6 1 1 ASP CB C 41.492 0.058 1 7 1 1 ASP N N 121.831 0.029 1 8 2 2 ILE H H 7.746 0.006 1 9 2 2 ILE HA H 3.919 0.008 1 10 2 2 ILE HB H 1.646 0.007 1 11 2 2 ILE HG12 H 1.398 0.009 2 12 2 2 ILE HG13 H 0.873 0.006 2 13 2 2 ILE HG2 H 0.682 0.006 1 14 2 2 ILE HD1 H 0.660 0.006 1 15 2 2 ILE CA C 60.653 0.069 1 16 2 2 ILE CB C 41.029 0.085 1 17 2 2 ILE CG1 C 27.081 0.049 1 18 2 2 ILE CG2 C 18.189 0.078 1 19 2 2 ILE CD1 C 13.839 0.046 1 20 2 2 ILE N N 117.266 0.045 1 21 3 3 ASP H H 8.328 0.007 1 22 3 3 ASP HA H 4.606 0.003 1 23 3 3 ASP HB2 H 2.821 0.013 2 24 3 3 ASP HB3 H 2.752 0.003 2 25 3 3 ASP CA C 54.349 0.104 1 26 3 3 ASP CB C 41.214 0.072 1 27 3 3 ASP N N 125.895 0.054 1 28 4 4 GLU H H 8.991 0.004 1 29 4 4 GLU HA H 3.948 0.008 1 30 4 4 GLU HB2 H 2.074 0.006 2 31 4 4 GLU HG2 H 2.340 0.005 2 32 4 4 GLU CA C 58.981 0.087 1 33 4 4 GLU CB C 29.631 0.095 1 34 4 4 GLU CG C 36.427 0.099 1 35 4 4 GLU N N 128.620 0.056 1 36 5 5 SER H H 8.634 0.007 1 37 5 5 SER HA H 4.254 0.008 1 38 5 5 SER HB2 H 4.004 0.005 2 39 5 5 SER CA C 61.961 0.157 1 40 5 5 SER CB C 62.222 0.016 1 41 5 5 SER N N 115.342 0.039 1 42 6 6 SER H H 7.670 0.006 1 43 6 6 SER HA H 4.354 0.004 1 44 6 6 SER HB2 H 3.610 0.008 2 45 6 6 SER CA C 61.729 0.076 1 46 6 6 SER CB C 63.366 0.067 1 47 6 6 SER N N 119.418 0.035 1 48 7 7 VAL H H 7.286 0.012 1 49 7 7 VAL HA H 3.234 0.013 1 50 7 7 VAL HB H 2.255 0.011 1 51 7 7 VAL HG1 H 0.892 0.008 2 52 7 7 VAL HG2 H 0.839 0.011 2 53 7 7 VAL CA C 67.151 0.035 1 54 7 7 VAL CB C 31.792 0.092 1 55 7 7 VAL CG1 C 24.107 0.053 2 56 7 7 VAL CG2 C 21.909 0.089 2 57 7 7 VAL N N 120.774 0.039 1 58 8 8 MET H H 8.244 0.006 1 59 8 8 MET HA H 4.356 0.009 1 60 8 8 MET HB2 H 2.184 0.007 2 61 8 8 MET HG2 H 2.792 0.009 2 62 8 8 MET HG3 H 2.699 0.007 2 63 8 8 MET CA C 57.482 0.077 1 64 8 8 MET CB C 31.341 0.055 1 65 8 8 MET CG C 32.409 0.082 1 66 8 8 MET N N 116.159 0.042 1 67 9 9 GLN H H 7.855 0.004 1 68 9 9 GLN HA H 4.101 0.006 1 69 9 9 GLN HB2 H 2.294 0.020 2 70 9 9 GLN HB3 H 2.055 0.013 2 71 9 9 GLN HG2 H 2.582 0.007 2 72 9 9 GLN CA C 59.331 0.114 1 73 9 9 GLN CB C 28.880 0.049 1 74 9 9 GLN CG C 34.367 0.046 1 75 9 9 GLN N N 119.708 0.031 1 76 10 10 LEU H H 7.432 0.012 1 77 10 10 LEU HA H 4.463 0.011 1 78 10 10 LEU HB2 H 2.024 0.008 2 79 10 10 LEU HB3 H 1.805 0.006 2 80 10 10 LEU HG H 2.035 0.006 1 81 10 10 LEU HD1 H 0.985 0.006 2 82 10 10 LEU HD2 H 1.145 0.008 2 83 10 10 LEU CA C 57.438 0.061 1 84 10 10 LEU CB C 42.943 0.039 1 85 10 10 LEU CG C 27.223 0.055 1 86 10 10 LEU CD1 C 27.147 0.087 2 87 10 10 LEU CD2 C 23.156 0.061 2 88 10 10 LEU N N 118.986 0.036 1 89 11 11 ALA H H 8.797 0.007 1 90 11 11 ALA HA H 4.411 0.010 1 91 11 11 ALA HB H 1.582 0.005 1 92 11 11 ALA CA C 55.259 0.062 1 93 11 11 ALA CB C 17.734 0.060 1 94 11 11 ALA N N 125.146 0.035 1 95 12 12 GLU H H 8.178 0.005 1 96 12 12 GLU HA H 4.117 0.003 1 97 12 12 GLU HB2 H 2.173 0.006 2 98 12 12 GLU HG2 H 2.521 0.005 2 99 12 12 GLU HG3 H 2.380 0.007 2 100 12 12 GLU CA C 58.473 0.071 1 101 12 12 GLU CB C 29.531 0.054 1 102 12 12 GLU CG C 36.765 0.041 1 103 12 12 GLU N N 119.871 0.029 1 104 13 13 MET H H 7.619 0.015 1 105 13 13 MET HA H 4.296 0.009 1 106 13 13 MET HB2 H 2.283 0.011 2 107 13 13 MET HG2 H 3.065 0.008 2 108 13 13 MET HG3 H 2.608 0.005 2 109 13 13 MET CA C 56.797 0.089 1 110 13 13 MET CB C 33.221 0.184 1 111 13 13 MET CG C 32.985 0.098 1 112 13 13 MET N N 116.292 0.059 1 113 14 14 GLY H H 7.873 0.006 1 114 14 14 GLY HA2 H 4.128 0.007 1 115 14 14 GLY HA3 H 3.601 0.004 2 116 14 14 GLY CA C 44.860 0.116 1 117 14 14 GLY N N 104.580 0.123 1 118 15 15 PHE H H 6.623 0.018 1 119 15 15 PHE HA H 5.017 0.006 1 120 15 15 PHE HB2 H 3.053 0.010 2 121 15 15 PHE HB3 H 2.631 0.008 2 122 15 15 PHE CA C 56.352 0.058 1 123 15 15 PHE CB C 39.395 0.052 1 124 15 15 PHE N N 118.802 0.055 1 125 16 16 PRO HA H 4.530 0.006 1 126 16 16 PRO HB2 H 2.636 0.003 2 127 16 16 PRO HB3 H 1.884 0.006 2 128 16 16 PRO HG2 H 2.356 0.006 2 129 16 16 PRO HG3 H 2.193 0.008 2 130 16 16 PRO HD2 H 4.420 0.009 2 131 16 16 PRO HD3 H 3.740 0.008 2 132 16 16 PRO CA C 63.064 0.081 1 133 16 16 PRO CB C 32.293 0.062 1 134 16 16 PRO CG C 28.190 0.085 1 135 16 16 PRO CD C 50.789 0.050 1 136 17 17 LEU H H 9.041 0.005 1 137 17 17 LEU HA H 3.945 0.006 1 138 17 17 LEU HB2 H 1.740 0.008 2 139 17 17 LEU HB3 H 1.665 0.005 2 140 17 17 LEU HG H 1.500 0.004 1 141 17 17 LEU HD1 H 0.896 0.005 2 142 17 17 LEU HD2 H 0.881 0.006 2 143 17 17 LEU CA C 59.601 0.089 1 144 17 17 LEU CB C 42.248 0.063 1 145 17 17 LEU CG C 27.401 0.055 1 146 17 17 LEU CD1 C 25.024 0.014 2 147 17 17 LEU CD2 C 24.056 0.013 2 148 17 17 LEU N N 128.389 0.042 1 149 18 18 GLU H H 9.267 0.002 1 150 18 18 GLU HA H 4.067 0.011 1 151 18 18 GLU HB2 H 1.831 0.005 2 152 18 18 GLU HB3 H 1.723 0.007 2 153 18 18 GLU HG2 H 2.390 0.005 2 154 18 18 GLU HG3 H 2.214 0.002 2 155 18 18 GLU CA C 59.139 0.113 1 156 18 18 GLU CB C 28.874 0.065 1 157 18 18 GLU CG C 35.649 0.121 1 158 18 18 GLU N N 114.837 0.050 1 159 19 19 ALA H H 6.838 0.005 1 160 19 19 ALA HA H 3.918 0.008 1 161 19 19 ALA HB H 0.796 0.006 1 162 19 19 ALA CA C 54.872 0.060 1 163 19 19 ALA CB C 17.972 0.053 1 164 19 19 ALA N N 119.137 0.029 1 165 20 20 CYS H H 7.610 0.008 1 166 20 20 CYS HA H 3.891 0.011 1 167 20 20 CYS HB2 H 3.504 0.008 2 168 20 20 CYS HB3 H 2.735 0.008 2 169 20 20 CYS CA C 63.356 0.092 1 170 20 20 CYS CB C 28.018 0.047 1 171 20 20 CYS N N 116.877 0.042 1 172 21 21 ARG H H 7.965 0.008 1 173 21 21 ARG HA H 3.696 0.006 1 174 21 21 ARG HB2 H 1.742 0.011 2 175 21 21 ARG HB3 H 1.673 0.006 2 176 21 21 ARG HG2 H 1.759 0.003 2 177 21 21 ARG HG3 H 1.459 0.006 2 178 21 21 ARG HD2 H 3.114 0.004 2 179 21 21 ARG HD3 H 3.034 0.006 2 180 21 21 ARG CA C 60.192 0.067 1 181 21 21 ARG CB C 30.175 0.075 1 182 21 21 ARG CG C 29.003 0.008 1 183 21 21 ARG CD C 43.033 0.046 1 184 21 21 ARG N N 117.434 0.053 1 185 22 22 LYS H H 7.392 0.005 1 186 22 22 LYS HA H 3.412 0.008 1 187 22 22 LYS HB2 H 1.640 0.006 2 188 22 22 LYS HB3 H 1.415 0.009 2 189 22 22 LYS HG2 H 1.647 0.007 2 190 22 22 LYS HG3 H 1.295 0.006 2 191 22 22 LYS HD2 H 1.880 0.007 2 192 22 22 LYS HD3 H 1.806 0.003 2 193 22 22 LYS HE2 H 3.002 0.005 2 194 22 22 LYS HE3 H 2.875 0.005 2 195 22 22 LYS CA C 60.181 0.083 1 196 22 22 LYS CB C 32.085 0.046 1 197 22 22 LYS CG C 26.834 0.063 1 198 22 22 LYS CD C 30.176 0.000 1 199 22 22 LYS CE C 41.986 0.085 1 200 22 22 LYS N N 117.667 0.045 1 201 23 23 ALA H H 8.043 0.006 1 202 23 23 ALA HA H 3.015 0.012 1 203 23 23 ALA HB H 1.698 0.007 1 204 23 23 ALA CA C 54.845 0.054 1 205 23 23 ALA CB C 19.900 0.034 1 206 23 23 ALA N N 120.670 0.030 1 207 24 24 VAL H H 7.381 0.008 1 208 24 24 VAL HA H 3.510 0.007 1 209 24 24 VAL HB H 1.868 0.008 1 210 24 24 VAL HG1 H 1.079 0.007 2 211 24 24 VAL HG2 H 0.812 0.003 2 212 24 24 VAL CA C 65.665 0.061 1 213 24 24 VAL CB C 32.009 0.087 1 214 24 24 VAL CG1 C 23.477 0.040 2 215 24 24 VAL CG2 C 23.322 0.049 2 216 24 24 VAL N N 117.629 0.046 1 217 25 25 TYR H H 8.029 0.005 1 218 25 25 TYR HA H 3.860 0.005 1 219 25 25 TYR HB2 H 2.763 0.005 2 220 25 25 TYR HB3 H 2.452 0.007 2 221 25 25 TYR CA C 62.098 0.066 1 222 25 25 TYR CB C 38.735 0.075 1 223 25 25 TYR N N 120.392 0.148 1 224 26 26 PHE H H 9.102 0.007 1 225 26 26 PHE HA H 4.181 0.008 1 226 26 26 PHE HB2 H 3.063 0.008 2 227 26 26 PHE HB3 H 2.078 0.008 2 228 26 26 PHE CA C 60.345 0.036 1 229 26 26 PHE CB C 37.917 0.039 1 230 26 26 PHE N N 116.460 0.080 1 231 27 27 THR H H 7.050 0.011 1 232 27 27 THR HA H 4.477 0.009 1 233 27 27 THR HB H 4.560 0.006 1 234 27 27 THR HG2 H 1.384 0.005 1 235 27 27 THR CA C 61.195 0.100 1 236 27 27 THR CB C 69.061 0.047 1 237 27 27 THR CG2 C 21.856 0.119 1 238 27 27 THR N N 106.212 0.058 1 239 28 28 GLY H H 7.278 0.011 1 240 28 28 GLY HA2 H 3.874 0.008 1 241 28 28 GLY HA3 H 3.663 0.006 2 242 28 28 GLY CA C 46.575 0.083 1 243 28 28 GLY N N 107.275 0.048 1 244 29 29 ASN H H 8.704 0.005 1 245 29 29 ASN HA H 4.342 0.006 1 246 29 29 ASN HB2 H 3.338 0.006 2 247 29 29 ASN HB3 H 2.363 0.009 2 248 29 29 ASN CA C 53.614 0.099 1 249 29 29 ASN CB C 37.302 0.042 1 250 29 29 ASN N N 118.189 0.053 1 251 30 30 MET H H 8.921 0.007 1 252 30 30 MET HA H 4.791 0.008 1 253 30 30 MET HB2 H 2.389 0.007 2 254 30 30 MET HB3 H 1.847 0.004 2 255 30 30 MET HG2 H 2.691 0.006 2 256 30 30 MET HG3 H 2.502 0.007 2 257 30 30 MET CA C 53.943 0.079 1 258 30 30 MET CB C 33.263 0.142 1 259 30 30 MET CG C 32.042 0.054 1 260 30 30 MET N N 119.241 0.051 1 261 31 31 GLY H H 8.349 0.004 1 262 31 31 GLY HA2 H 4.704 0.010 1 263 31 31 GLY HA3 H 3.793 0.009 2 264 31 31 GLY CA C 44.151 0.073 1 265 31 31 GLY N N 109.623 0.029 1 266 32 32 ALA H H 8.899 0.005 1 267 32 32 ALA HA H 3.980 0.015 1 268 32 32 ALA HB H 1.467 0.008 1 269 32 32 ALA CA C 55.192 0.080 1 270 32 32 ALA CB C 19.058 0.056 1 271 32 32 ALA N N 121.096 0.055 1 272 33 33 GLU H H 8.705 0.006 1 273 33 33 GLU HA H 4.095 0.006 1 274 33 33 GLU HB2 H 2.146 0.006 2 275 33 33 GLU HB3 H 2.077 0.009 2 276 33 33 GLU HG2 H 2.337 0.006 2 277 33 33 GLU CA C 60.864 0.075 1 278 33 33 GLU CB C 28.661 0.053 1 279 33 33 GLU CG C 36.860 0.040 1 280 33 33 GLU N N 119.428 0.055 1 281 34 34 VAL H H 8.178 0.007 1 282 34 34 VAL HA H 4.062 0.010 1 283 34 34 VAL HB H 2.038 0.009 1 284 34 34 VAL HG1 H 1.129 0.003 2 285 34 34 VAL CA C 65.178 0.052 1 286 34 34 VAL CB C 31.684 0.117 1 287 34 34 VAL CG1 C 21.646 0.082 2 288 34 34 VAL N N 117.216 0.045 1 289 35 35 ALA H H 7.178 0.013 1 290 35 35 ALA HA H 4.289 0.008 1 291 35 35 ALA HB H 1.387 0.005 1 292 35 35 ALA CA C 54.787 0.057 1 293 35 35 ALA CB C 19.794 0.063 1 294 35 35 ALA N N 123.635 0.049 1 295 36 36 PHE H H 8.832 0.005 1 296 36 36 PHE HA H 4.079 0.008 1 297 36 36 PHE HB2 H 3.344 0.008 2 298 36 36 PHE HB3 H 3.296 0.008 2 299 36 36 PHE CA C 61.339 0.082 1 300 36 36 PHE CB C 38.952 0.050 1 301 36 36 PHE N N 120.976 0.035 1 302 37 37 ASN H H 7.591 0.008 1 303 37 37 ASN HA H 4.318 0.007 1 304 37 37 ASN HB2 H 3.011 0.008 2 305 37 37 ASN HB3 H 2.880 0.010 2 306 37 37 ASN CA C 56.379 0.089 1 307 37 37 ASN CB C 38.288 0.046 1 308 37 37 ASN N N 114.823 0.032 1 309 38 38 TRP H H 7.630 0.008 1 310 38 38 TRP HA H 4.191 0.009 1 311 38 38 TRP HB2 H 3.836 0.010 2 312 38 38 TRP HB3 H 3.256 0.007 2 313 38 38 TRP CA C 62.279 0.096 1 314 38 38 TRP CB C 30.545 0.065 1 315 38 38 TRP N N 119.984 0.042 1 316 39 39 ILE H H 8.017 0.008 1 317 39 39 ILE HA H 3.647 0.007 1 318 39 39 ILE HB H 2.070 0.010 1 319 39 39 ILE HG12 H 1.828 0.012 2 320 39 39 ILE HG13 H 1.344 0.006 2 321 39 39 ILE HG2 H 0.049 0.003 1 322 39 39 ILE HD1 H 0.716 0.008 1 323 39 39 ILE CA C 65.651 0.063 1 324 39 39 ILE CB C 36.375 0.087 1 325 39 39 ILE CG1 C 29.856 0.081 1 326 39 39 ILE CG2 C 16.187 0.049 1 327 39 39 ILE CD1 C 13.379 0.056 1 328 39 39 ILE N N 121.183 0.035 1 329 40 40 ILE H H 7.474 0.012 1 330 40 40 ILE HA H 3.665 0.006 1 331 40 40 ILE HB H 1.797 0.009 1 332 40 40 ILE HG12 H 1.098 0.005 2 333 40 40 ILE HG13 H 1.007 0.016 2 334 40 40 ILE HG2 H 0.688 0.008 1 335 40 40 ILE HD1 H 0.672 0.006 1 336 40 40 ILE CA C 63.224 0.058 1 337 40 40 ILE CB C 36.681 0.127 1 338 40 40 ILE CG1 C 26.999 0.043 1 339 40 40 ILE CG2 C 17.810 0.099 1 340 40 40 ILE CD1 C 11.158 0.030 1 341 40 40 ILE N N 115.084 0.055 1 342 41 41 VAL H H 7.054 0.004 1 343 41 41 VAL HA H 3.661 0.005 1 344 41 41 VAL HB H 1.677 0.009 1 345 41 41 VAL HG1 H 0.827 0.009 2 346 41 41 VAL HG2 H 0.262 0.006 2 347 41 41 VAL CA C 64.452 0.062 1 348 41 41 VAL CB C 32.156 0.128 1 349 41 41 VAL CG1 C 22.098 0.112 2 350 41 41 VAL CG2 C 20.834 0.290 2 351 41 41 VAL N N 116.045 0.042 1 352 42 42 HIS H H 7.353 0.013 1 353 42 42 HIS HA H 4.098 0.004 1 354 42 42 HIS HB2 H 2.923 0.008 2 355 42 42 HIS HB3 H 1.631 0.008 2 356 42 42 HIS CA C 57.365 0.078 1 357 42 42 HIS CB C 28.251 0.044 1 358 42 42 HIS N N 115.595 0.068 1 359 43 43 MET H H 7.373 0.006 1 360 43 43 MET HA H 2.064 0.009 1 361 43 43 MET HB2 H 1.695 0.008 2 362 43 43 MET HG2 H 2.416 0.014 2 363 43 43 MET HG3 H 2.106 0.009 2 364 43 43 MET CA C 57.980 0.050 1 365 43 43 MET CB C 32.258 0.072 1 366 43 43 MET CG C 30.814 0.037 1 367 43 43 MET N N 117.495 0.058 1 368 44 44 GLU H H 8.102 0.004 1 369 44 44 GLU HA H 4.346 0.007 1 370 44 44 GLU HB2 H 2.182 0.007 2 371 44 44 GLU HB3 H 1.697 0.007 2 372 44 44 GLU HG2 H 2.148 0.007 2 373 44 44 GLU HG3 H 2.074 0.003 2 374 44 44 GLU CA C 55.838 0.053 1 375 44 44 GLU CB C 29.351 0.158 1 376 44 44 GLU CG C 36.671 0.055 1 377 44 44 GLU N N 116.844 0.035 1 378 45 45 GLU H H 7.853 0.005 1 379 45 45 GLU HA H 4.426 0.006 1 380 45 45 GLU HG2 H 2.367 0.009 2 381 45 45 GLU CA C 55.141 0.061 1 382 45 45 GLU CB C 28.513 0.000 1 383 45 45 GLU N N 121.925 0.029 1 384 46 46 PRO HA H 4.440 0.006 1 385 46 46 PRO HB2 H 2.417 0.010 2 386 46 46 PRO HB3 H 2.055 0.015 2 387 46 46 PRO HG2 H 2.127 0.008 2 388 46 46 PRO HD2 H 3.884 0.005 2 389 46 46 PRO CA C 65.070 0.085 1 390 46 46 PRO CB C 31.850 0.066 1 391 46 46 PRO CG C 27.882 0.070 1 392 46 46 PRO CD C 50.618 0.115 1 393 47 47 ASP H H 8.437 0.005 1 394 47 47 ASP HA H 4.686 0.006 1 395 47 47 ASP HB2 H 2.984 0.010 2 396 47 47 ASP HB3 H 2.617 0.007 2 397 47 47 ASP CA C 52.841 0.049 1 398 47 47 ASP CB C 39.711 0.080 1 399 47 47 ASP N N 115.051 0.025 1 400 48 48 PHE H H 7.695 0.005 1 401 48 48 PHE HA H 4.522 0.014 1 402 48 48 PHE HB2 H 3.722 0.008 2 403 48 48 PHE HB3 H 2.938 0.005 2 404 48 48 PHE CA C 60.887 0.076 1 405 48 48 PHE CB C 40.495 0.116 1 406 48 48 PHE N N 122.693 0.053 1 407 49 49 ALA H H 8.643 0.007 1 408 49 49 ALA HA H 4.099 0.008 1 409 49 49 ALA HB H 1.438 0.007 1 410 49 49 ALA CA C 51.211 0.026 1 411 49 49 ALA CB C 19.067 0.068 1 412 49 49 ALA N N 117.185 0.040 1 413 50 50 GLU H H 7.412 0.010 1 414 50 50 GLU HA H 4.412 0.006 1 415 50 50 GLU HB2 H 2.099 0.013 2 416 50 50 GLU HB3 H 1.998 0.003 2 417 50 50 GLU HG2 H 2.378 0.006 2 418 50 50 GLU HG3 H 2.287 0.008 2 419 50 50 GLU CA C 54.755 0.171 1 420 50 50 GLU CB C 29.274 0.046 1 421 50 50 GLU CG C 36.419 0.074 1 422 50 50 GLU N N 119.707 0.074 1 423 51 51 PRO HA H 4.315 0.010 1 424 51 51 PRO HB2 H 2.167 0.006 2 425 51 51 PRO HB3 H 1.788 0.007 2 426 51 51 PRO HG2 H 2.027 0.005 2 427 51 51 PRO HG3 H 1.931 0.003 2 428 51 51 PRO HD2 H 3.807 0.011 2 429 51 51 PRO HD3 H 3.672 0.014 2 430 51 51 PRO CA C 62.863 0.094 1 431 51 51 PRO CB C 32.408 0.061 1 432 51 51 PRO CG C 27.755 0.072 1 433 51 51 PRO CD C 50.574 0.018 1 434 52 52 LEU H H 8.475 0.007 1 435 52 52 LEU HA H 4.210 0.011 1 436 52 52 LEU HB2 H 1.484 0.007 2 437 52 52 LEU HB3 H 1.242 0.010 2 438 52 52 LEU HG H 1.211 0.014 1 439 52 52 LEU HD1 H 0.582 0.005 2 440 52 52 LEU HD2 H 0.366 0.004 2 441 52 52 LEU CA C 55.217 0.047 1 442 52 52 LEU CB C 42.918 0.038 1 443 52 52 LEU CG C 26.946 0.058 1 444 52 52 LEU CD1 C 24.259 0.039 2 445 52 52 LEU CD2 C 25.119 0.051 2 446 52 52 LEU N N 123.507 0.037 1 447 53 53 THR H H 8.371 0.006 1 448 53 53 THR HA H 4.292 0.006 1 449 53 53 THR HB H 4.089 0.004 1 450 53 53 THR HG2 H 1.131 0.012 1 451 53 53 THR CA C 61.478 0.055 1 452 53 53 THR CB C 69.752 0.085 1 453 53 53 THR CG2 C 21.037 0.067 1 454 53 53 THR N N 119.005 0.051 1 455 54 54 MET H H 8.264 0.008 1 456 54 54 MET HA H 4.651 0.006 1 457 54 54 MET HB2 H 1.899 0.005 2 458 54 54 MET HB3 H 1.775 0.011 2 459 54 54 MET HG2 H 2.399 0.004 2 460 54 54 MET HG3 H 2.235 0.004 2 461 54 54 MET CA C 53.235 0.060 1 462 54 54 MET CB C 32.605 0.030 1 463 54 54 MET CG C 32.139 0.067 1 464 54 54 MET N N 124.439 0.061 1 465 55 55 PRO HA H 4.368 0.013 1 466 55 55 PRO HB2 H 2.254 0.004 2 467 55 55 PRO HB3 H 1.867 0.006 2 468 55 55 PRO HG2 H 2.058 0.009 2 469 55 55 PRO HG3 H 1.990 0.009 2 470 55 55 PRO HD2 H 3.799 0.007 2 471 55 55 PRO HD3 H 3.660 0.007 2 472 55 55 PRO CA C 63.668 0.058 1 473 55 55 PRO CB C 32.038 0.058 1 474 55 55 PRO CG C 27.624 0.023 1 475 55 55 PRO CD C 50.621 0.071 1 476 56 56 GLY H H 8.461 0.004 1 477 56 56 GLY HA2 H 3.927 0.001 1 478 56 56 GLY HA3 H 3.823 0.002 2 479 56 56 GLY CA C 45.314 0.051 1 480 56 56 GLY N N 109.663 0.052 1 481 57 57 TYR H H 8.033 0.007 1 482 57 57 TYR HA H 4.528 0.005 1 483 57 57 TYR HB2 H 3.008 0.003 2 484 57 57 TYR HB3 H 2.901 0.003 2 485 57 57 TYR CA C 58.132 0.067 1 486 57 57 TYR CB C 38.958 0.073 1 487 57 57 TYR N N 120.317 0.016 1 488 58 58 GLY H H 8.423 0.006 1 489 58 58 GLY HA2 H 3.866 0.002 1 490 58 58 GLY CA C 45.489 0.043 1 491 58 58 GLY N N 111.694 0.023 1 492 59 59 GLY H H 7.871 0.007 1 493 59 59 GLY HA2 H 3.904 0.003 1 494 59 59 GLY CA C 45.210 0.067 1 495 59 59 GLY N N 108.403 0.035 1 496 60 60 ALA H H 8.207 0.005 1 497 60 60 ALA HA H 4.294 0.003 1 498 60 60 ALA HB H 1.379 0.007 1 499 60 60 ALA CA C 52.710 0.066 1 500 60 60 ALA CB C 19.353 0.079 1 501 60 60 ALA N N 123.835 0.023 1 502 61 61 ALA H H 8.331 0.006 1 503 61 61 ALA HA H 4.316 0.007 1 504 61 61 ALA HB H 1.379 0.002 1 505 61 61 ALA CA C 52.751 0.068 1 506 61 61 ALA CB C 19.096 0.093 1 507 61 61 ALA N N 123.032 0.077 1 508 62 62 SER H H 8.158 0.008 1 509 62 62 SER HA H 4.406 0.003 1 510 62 62 SER HB2 H 3.853 0.003 2 511 62 62 SER CA C 58.283 0.100 1 512 62 62 SER CB C 63.858 0.068 1 513 62 62 SER N N 114.625 0.023 1 514 63 63 ALA H H 8.294 0.007 1 515 63 63 ALA HA H 4.314 0.002 1 516 63 63 ALA HB H 1.392 0.001 1 517 63 63 ALA CA C 52.926 0.050 1 518 63 63 ALA CB C 19.216 0.089 1 519 63 63 ALA N N 125.890 0.015 1 520 64 64 GLY H H 8.321 0.007 1 521 64 64 GLY HA2 H 3.921 0.002 1 522 64 64 GLY CA C 45.324 0.059 1 523 64 64 GLY N N 107.980 0.029 1 524 65 65 ALA H H 8.088 0.005 1 525 65 65 ALA HA H 4.330 0.005 1 526 65 65 ALA HB H 1.383 0.005 1 527 65 65 ALA CA C 52.589 0.069 1 528 65 65 ALA CB C 19.438 0.081 1 529 65 65 ALA N N 123.524 0.028 1 530 66 66 SER H H 8.297 0.005 1 531 66 66 SER HA H 4.442 0.003 1 532 66 66 SER HB2 H 3.816 0.000 2 533 66 66 SER CA C 58.334 0.083 1 534 66 66 SER CB C 63.804 0.069 1 535 66 66 SER N N 115.072 0.024 1 536 67 67 VAL H H 8.007 0.008 1 537 67 67 VAL HA H 4.075 0.012 1 538 67 67 VAL HB H 1.978 0.012 1 539 67 67 VAL HG1 H 0.779 0.018 2 540 67 67 VAL CA C 62.417 0.042 1 541 67 67 VAL CB C 32.611 0.110 1 542 67 67 VAL CG1 C 20.734 0.094 2 543 67 67 VAL N N 121.228 0.027 1 544 68 68 PHE H H 8.255 0.007 1 545 68 68 PHE HA H 4.618 0.017 1 546 68 68 PHE HB2 H 3.139 0.011 2 547 68 68 PHE HB3 H 2.967 0.002 2 548 68 68 PHE CA C 57.981 0.050 1 549 68 68 PHE CB C 39.618 0.080 1 550 68 68 PHE N N 123.068 0.020 1 551 69 69 GLY H H 8.234 0.007 1 552 69 69 GLY HA2 H 3.882 0.007 1 553 69 69 GLY CA C 45.339 0.021 1 554 69 69 GLY N N 110.709 0.080 1 555 70 70 ALA H H 8.140 0.005 1 556 70 70 ALA HA H 4.348 0.001 1 557 70 70 ALA HB H 1.389 0.004 1 558 70 70 ALA CA C 52.626 0.072 1 559 70 70 ALA CB C 19.386 0.077 1 560 70 70 ALA N N 123.857 0.050 1 561 71 71 SER H H 8.379 0.006 1 562 71 71 SER HA H 4.441 0.005 1 563 71 71 SER HB2 H 3.878 0.005 2 564 71 71 SER CA C 58.592 0.078 1 565 71 71 SER CB C 63.975 0.061 1 566 71 71 SER N N 115.019 0.012 1 567 72 72 GLY H H 8.395 0.007 1 568 72 72 GLY HA2 H 3.959 0.006 1 569 72 72 GLY CA C 45.546 0.054 1 570 72 72 GLY N N 110.640 0.042 1 571 73 73 LEU H H 8.088 0.003 1 572 73 73 LEU HA H 4.319 0.009 1 573 73 73 LEU HB2 H 1.582 0.006 2 574 73 73 LEU HG H 1.575 0.004 1 575 73 73 LEU HD1 H 0.890 0.004 2 576 73 73 LEU HD2 H 0.839 0.010 2 577 73 73 LEU CA C 55.292 0.053 1 578 73 73 LEU CB C 42.355 0.047 1 579 73 73 LEU CG C 27.038 0.047 1 580 73 73 LEU CD1 C 24.991 0.056 2 581 73 73 LEU CD2 C 23.346 0.054 2 582 73 73 LEU N N 121.191 0.040 1 583 74 74 ASP H H 8.312 0.008 1 584 74 74 ASP HA H 4.549 0.005 1 585 74 74 ASP HB2 H 2.671 0.004 2 586 74 74 ASP HB3 H 2.603 0.008 2 587 74 74 ASP CA C 54.451 0.086 1 588 74 74 ASP CB C 41.071 0.058 1 589 74 74 ASP N N 120.099 0.040 1 590 75 75 ASN H H 8.254 0.005 1 591 75 75 ASN HA H 4.627 0.003 1 592 75 75 ASN HB2 H 2.773 0.003 2 593 75 75 ASN HB3 H 2.695 0.009 2 594 75 75 ASN CA C 53.043 0.066 1 595 75 75 ASN CB C 38.723 0.066 1 596 75 75 ASN N N 118.544 0.048 1 597 76 76 GLN H H 8.228 0.009 1 598 76 76 GLN HA H 4.527 0.006 1 599 76 76 GLN HB2 H 2.036 0.002 2 600 76 76 GLN HB3 H 1.942 0.008 2 601 76 76 GLN HG2 H 2.371 0.005 2 602 76 76 GLN CA C 53.613 0.058 1 603 76 76 GLN CB C 28.697 0.045 1 604 76 76 GLN CG C 33.131 0.088 1 605 76 76 GLN N N 121.475 0.047 1 606 77 77 PRO HA H 4.566 0.009 1 607 77 77 PRO HB2 H 2.232 0.006 2 608 77 77 PRO HB3 H 1.489 0.007 2 609 77 77 PRO HG2 H 2.011 0.007 2 610 77 77 PRO HG3 H 1.954 0.007 2 611 77 77 PRO HD2 H 3.833 0.007 2 612 77 77 PRO HD3 H 3.515 0.005 2 613 77 77 PRO CA C 61.219 0.061 1 614 77 77 PRO CB C 31.453 0.066 1 615 77 77 PRO CG C 27.920 0.064 1 616 77 77 PRO CD C 50.383 0.049 1 617 78 78 PRO HA H 4.449 0.004 1 618 78 78 PRO HB2 H 2.487 0.005 2 619 78 78 PRO HB3 H 1.933 0.009 2 620 78 78 PRO HG2 H 2.121 0.004 2 621 78 78 PRO HG3 H 2.099 0.006 2 622 78 78 PRO HD2 H 3.877 0.008 2 623 78 78 PRO HD3 H 3.290 0.007 2 624 78 78 PRO CA C 62.743 0.086 1 625 78 78 PRO CB C 32.168 0.068 1 626 78 78 PRO CG C 28.049 0.063 1 627 78 78 PRO CD C 50.387 0.046 1 628 79 79 GLU H H 9.073 0.005 1 629 79 79 GLU HA H 3.843 0.008 1 630 79 79 GLU HB2 H 2.015 0.008 2 631 79 79 GLU HG2 H 2.392 0.004 2 632 79 79 GLU CA C 59.074 0.071 1 633 79 79 GLU CB C 28.921 0.113 1 634 79 79 GLU CG C 35.378 0.095 1 635 79 79 GLU N N 127.716 0.049 1 636 80 80 GLU H H 9.604 0.005 1 637 80 80 GLU HA H 4.120 0.006 1 638 80 80 GLU HB2 H 2.022 0.008 2 639 80 80 GLU HG2 H 2.316 0.017 2 640 80 80 GLU CA C 59.468 0.090 1 641 80 80 GLU CB C 28.680 0.089 1 642 80 80 GLU CG C 36.356 0.067 1 643 80 80 GLU N N 117.579 0.026 1 644 81 81 ILE H H 7.172 0.008 1 645 81 81 ILE HA H 4.068 0.007 1 646 81 81 ILE HB H 1.849 0.007 1 647 81 81 ILE HG12 H 1.630 0.007 2 648 81 81 ILE HG13 H 1.258 0.007 2 649 81 81 ILE HG2 H 0.972 0.005 1 650 81 81 ILE HD1 H 0.878 0.004 1 651 81 81 ILE CA C 63.261 0.064 1 652 81 81 ILE CB C 37.248 0.090 1 653 81 81 ILE CG1 C 28.051 0.072 1 654 81 81 ILE CG2 C 19.721 0.079 1 655 81 81 ILE CD1 C 12.056 0.064 1 656 81 81 ILE N N 117.488 0.061 1 657 82 82 VAL H H 7.591 0.006 1 658 82 82 VAL HA H 3.143 0.006 1 659 82 82 VAL HB H 2.160 0.006 1 660 82 82 VAL HG1 H 0.749 0.004 2 661 82 82 VAL HG2 H 0.882 0.005 2 662 82 82 VAL CA C 67.507 0.066 1 663 82 82 VAL CB C 31.816 0.065 1 664 82 82 VAL CG1 C 23.646 0.047 2 665 82 82 VAL CG2 C 21.810 0.073 2 666 82 82 VAL N N 121.739 0.041 1 667 83 83 ALA H H 8.260 0.005 1 668 83 83 ALA HA H 4.341 0.005 1 669 83 83 ALA HB H 1.440 0.007 1 670 83 83 ALA CA C 54.186 0.088 1 671 83 83 ALA CB C 18.026 0.071 1 672 83 83 ALA N N 118.311 0.048 1 673 84 84 ILE H H 7.298 0.010 1 674 84 84 ILE HA H 3.737 0.005 1 675 84 84 ILE HB H 2.107 0.008 1 676 84 84 ILE HG12 H 1.987 0.006 2 677 84 84 ILE HG13 H 1.198 0.012 2 678 84 84 ILE HG2 H 0.967 0.007 1 679 84 84 ILE HD1 H 0.947 0.006 1 680 84 84 ILE CA C 65.095 0.088 1 681 84 84 ILE CB C 38.070 0.116 1 682 84 84 ILE CG1 C 28.580 0.055 1 683 84 84 ILE CG2 C 17.567 0.083 1 684 84 84 ILE CD1 C 13.492 0.066 1 685 84 84 ILE N N 119.780 0.035 1 686 85 85 ILE H H 7.426 0.011 1 687 85 85 ILE HA H 3.884 0.005 1 688 85 85 ILE HB H 1.946 0.007 1 689 85 85 ILE HG12 H 1.864 0.004 2 690 85 85 ILE HG13 H 0.791 0.008 2 691 85 85 ILE HG2 H 0.796 0.006 1 692 85 85 ILE HD1 H 0.699 0.009 1 693 85 85 ILE CA C 66.207 0.056 1 694 85 85 ILE CB C 38.043 0.068 1 695 85 85 ILE CG1 C 29.212 0.073 1 696 85 85 ILE CG2 C 18.741 0.081 1 697 85 85 ILE CD1 C 13.472 0.058 1 698 85 85 ILE N N 119.424 0.052 1 699 86 86 THR H H 9.097 0.006 1 700 86 86 THR HA H 4.669 0.006 1 701 86 86 THR HB H 4.389 0.008 1 702 86 86 THR HG2 H 1.156 0.007 1 703 86 86 THR CA C 64.995 0.101 1 704 86 86 THR CB C 68.293 0.050 1 705 86 86 THR CG2 C 21.169 0.185 1 706 86 86 THR N N 112.538 0.036 1 707 87 87 SER H H 8.250 0.007 1 708 87 87 SER HA H 4.397 0.003 1 709 87 87 SER HB2 H 4.124 0.006 2 710 87 87 SER CA C 61.715 0.072 1 711 87 87 SER CB C 62.804 0.080 1 712 87 87 SER N N 120.681 0.043 1 713 88 88 MET H H 7.550 0.006 1 714 88 88 MET HA H 4.399 0.003 1 715 88 88 MET HB2 H 2.529 0.008 2 716 88 88 MET HG2 H 3.057 0.009 2 717 88 88 MET HG3 H 2.658 0.007 2 718 88 88 MET CA C 56.596 0.063 1 719 88 88 MET CB C 33.330 0.077 1 720 88 88 MET CG C 32.831 0.072 1 721 88 88 MET N N 119.753 0.032 1 722 89 89 GLY H H 7.866 0.011 1 723 89 89 GLY HA2 H 4.134 0.003 1 724 89 89 GLY HA3 H 3.599 0.010 2 725 89 89 GLY CA C 44.767 0.069 1 726 89 89 GLY N N 105.282 0.049 1 727 90 90 PHE H H 6.675 0.009 1 728 90 90 PHE HA H 4.721 0.008 1 729 90 90 PHE HB2 H 3.108 0.007 2 730 90 90 PHE HB3 H 2.441 0.005 2 731 90 90 PHE CA C 57.670 0.071 1 732 90 90 PHE CB C 39.706 0.069 1 733 90 90 PHE N N 118.182 0.026 1 734 91 91 GLN H H 8.854 0.007 1 735 91 91 GLN HA H 4.356 0.008 1 736 91 91 GLN HB2 H 2.468 0.007 2 737 91 91 GLN HB3 H 2.003 0.007 2 738 91 91 GLN HG2 H 2.646 0.013 2 739 91 91 GLN HG3 H 2.588 0.006 2 740 91 91 GLN CA C 55.485 0.089 1 741 91 91 GLN CB C 29.969 0.046 1 742 91 91 GLN CG C 34.314 0.086 1 743 91 91 GLN N N 118.581 0.033 1 744 92 92 ARG H H 9.124 0.007 1 745 92 92 ARG HA H 3.624 0.007 1 746 92 92 ARG HB2 H 1.858 0.006 2 747 92 92 ARG HB3 H 1.778 0.009 2 748 92 92 ARG HG2 H 1.473 0.006 2 749 92 92 ARG HD2 H 3.233 0.005 2 750 92 92 ARG HD3 H 3.155 0.008 2 751 92 92 ARG CA C 60.847 0.055 1 752 92 92 ARG CB C 29.579 0.102 1 753 92 92 ARG CG C 28.613 0.058 1 754 92 92 ARG CD C 42.938 0.050 1 755 92 92 ARG N N 124.037 0.060 1 756 93 93 ASN H H 9.117 0.005 1 757 93 93 ASN HA H 4.395 0.005 1 758 93 93 ASN HB2 H 2.871 0.008 2 759 93 93 ASN HB3 H 2.833 0.006 2 760 93 93 ASN CA C 56.562 0.081 1 761 93 93 ASN CB C 37.059 0.040 1 762 93 93 ASN N N 115.060 0.032 1 763 94 94 GLN H H 7.033 0.014 1 764 94 94 GLN HA H 3.933 0.007 1 765 94 94 GLN HB2 H 2.030 0.006 2 766 94 94 GLN HG2 H 2.268 0.006 2 767 94 94 GLN HG3 H 2.120 0.002 2 768 94 94 GLN CA C 58.775 0.054 1 769 94 94 GLN CB C 29.075 0.079 1 770 94 94 GLN CG C 34.381 0.097 1 771 94 94 GLN N N 119.980 0.049 1 772 95 95 ALA H H 7.996 0.009 1 773 95 95 ALA HA H 3.761 0.007 1 774 95 95 ALA HB H 1.457 0.011 1 775 95 95 ALA CA C 55.680 0.052 1 776 95 95 ALA CB C 19.601 0.065 1 777 95 95 ALA N N 120.823 0.113 1 778 96 96 ILE H H 8.408 0.004 1 779 96 96 ILE HA H 3.420 0.007 1 780 96 96 ILE HB H 1.853 0.005 1 781 96 96 ILE HG12 H 1.751 0.009 2 782 96 96 ILE HG13 H 1.000 0.004 2 783 96 96 ILE HG2 H 0.820 0.008 1 784 96 96 ILE HD1 H 0.851 0.008 1 785 96 96 ILE CA C 65.611 0.046 1 786 96 96 ILE CB C 37.869 0.063 1 787 96 96 ILE CG1 C 30.409 0.098 1 788 96 96 ILE CG2 C 16.887 0.066 1 789 96 96 ILE CD1 C 13.273 0.063 1 790 96 96 ILE N N 116.250 0.043 1 791 97 97 GLN H H 7.767 0.011 1 792 97 97 GLN HA H 3.734 0.005 1 793 97 97 GLN HB2 H 2.033 0.006 2 794 97 97 GLN HB3 H 1.920 0.014 2 795 97 97 GLN HG2 H 2.358 0.008 2 796 97 97 GLN HG3 H 2.249 0.005 2 797 97 97 GLN CA C 59.011 0.060 1 798 97 97 GLN CB C 28.425 0.059 1 799 97 97 GLN CG C 34.025 0.076 1 800 97 97 GLN N N 118.601 0.047 1 801 98 98 ALA H H 7.905 0.009 1 802 98 98 ALA HA H 2.748 0.005 1 803 98 98 ALA HB H 1.491 0.008 1 804 98 98 ALA CA C 54.408 0.040 1 805 98 98 ALA CB C 20.084 0.043 1 806 98 98 ALA N N 121.375 0.063 1 807 99 99 LEU H H 7.938 0.007 1 808 99 99 LEU HA H 3.717 0.006 1 809 99 99 LEU HB2 H 1.700 0.012 2 810 99 99 LEU HG H 1.496 0.010 1 811 99 99 LEU HD1 H 0.634 0.009 2 812 99 99 LEU HD2 H 0.504 0.005 2 813 99 99 LEU CA C 57.529 0.031 1 814 99 99 LEU CB C 40.714 0.032 1 815 99 99 LEU CG C 27.429 0.049 1 816 99 99 LEU CD1 C 27.307 0.049 2 817 99 99 LEU CD2 C 23.417 0.038 2 818 99 99 LEU N N 118.409 0.032 1 819 100 100 ARG H H 8.248 0.006 1 820 100 100 ARG HA H 4.107 0.006 1 821 100 100 ARG HB2 H 1.731 0.007 2 822 100 100 ARG HG2 H 1.750 0.007 2 823 100 100 ARG HG3 H 1.586 0.003 2 824 100 100 ARG HD2 H 3.067 0.005 2 825 100 100 ARG CA C 59.182 0.060 1 826 100 100 ARG CB C 30.021 0.055 1 827 100 100 ARG CG C 28.153 0.117 1 828 100 100 ARG CD C 43.693 0.063 1 829 100 100 ARG N N 119.771 0.063 1 830 101 101 ALA H H 7.324 0.008 1 831 101 101 ALA HA H 3.983 0.005 1 832 101 101 ALA HB H 0.639 0.009 1 833 101 101 ALA CA C 53.663 0.077 1 834 101 101 ALA CB C 17.946 0.032 1 835 101 101 ALA N N 119.288 0.055 1 836 102 102 THR H H 7.113 0.010 1 837 102 102 THR HA H 4.429 0.007 1 838 102 102 THR HB H 4.444 0.007 1 839 102 102 THR HG2 H 0.884 0.005 1 840 102 102 THR CA C 60.535 0.047 1 841 102 102 THR CB C 71.036 8.311 1 842 102 102 THR CG2 C 20.323 0.179 1 843 102 102 THR N N 105.233 0.046 1 844 103 103 ASN H H 7.701 0.007 1 845 103 103 ASN HA H 4.343 0.003 1 846 103 103 ASN HB2 H 3.061 0.007 2 847 103 103 ASN HB3 H 2.595 0.007 2 848 103 103 ASN CA C 54.462 0.112 1 849 103 103 ASN CB C 36.960 0.032 1 850 103 103 ASN N N 119.293 0.036 1 851 104 104 ASN H H 9.048 0.006 1 852 104 104 ASN HA H 3.956 0.006 1 853 104 104 ASN HB2 H 3.123 0.007 2 854 104 104 ASN HB3 H 2.718 0.005 2 855 104 104 ASN CA C 54.757 0.106 1 856 104 104 ASN CB C 36.151 0.041 1 857 104 104 ASN N N 108.274 0.053 1 858 105 105 ASN H H 7.061 0.019 1 859 105 105 ASN HA H 4.728 0.007 1 860 105 105 ASN HB2 H 2.862 0.007 2 861 105 105 ASN HB3 H 2.760 0.006 2 862 105 105 ASN CA C 53.081 0.048 1 863 105 105 ASN CB C 40.405 0.051 1 864 105 105 ASN N N 118.458 0.040 1 865 106 106 LEU H H 8.718 0.005 1 866 106 106 LEU HA H 3.732 0.007 1 867 106 106 LEU HB2 H 1.820 0.005 2 868 106 106 LEU HB3 H 1.534 0.005 2 869 106 106 LEU HG H 1.532 0.007 1 870 106 106 LEU HD1 H 0.982 0.005 2 871 106 106 LEU HD2 H 0.886 0.006 2 872 106 106 LEU CA C 59.307 0.068 1 873 106 106 LEU CB C 42.071 0.054 1 874 106 106 LEU CG C 27.343 0.073 1 875 106 106 LEU CD1 C 26.017 0.050 2 876 106 106 LEU CD2 C 23.653 0.050 2 877 106 106 LEU N N 128.727 0.050 1 878 107 107 GLU H H 8.390 0.007 1 879 107 107 GLU HA H 3.890 0.007 1 880 107 107 GLU HB2 H 2.153 0.006 2 881 107 107 GLU HB3 H 2.088 0.007 2 882 107 107 GLU HG2 H 2.351 0.009 2 883 107 107 GLU CA C 60.871 0.069 1 884 107 107 GLU CB C 28.881 0.066 1 885 107 107 GLU CG C 37.133 0.098 1 886 107 107 GLU N N 117.325 0.058 1 887 108 108 ARG H H 8.410 0.006 1 888 108 108 ARG HA H 4.265 0.004 1 889 108 108 ARG HB2 H 1.971 0.005 2 890 108 108 ARG HB3 H 1.857 0.006 2 891 108 108 ARG HG2 H 1.879 0.011 2 892 108 108 ARG HG3 H 1.743 0.005 2 893 108 108 ARG HD2 H 3.272 0.009 2 894 108 108 ARG CA C 58.748 0.036 1 895 108 108 ARG CB C 30.650 0.070 1 896 108 108 ARG CG C 27.504 0.102 1 897 108 108 ARG CD C 43.598 0.037 1 898 108 108 ARG N N 117.912 0.042 1 899 109 109 ALA H H 9.083 0.004 1 900 109 109 ALA HA H 3.900 0.007 1 901 109 109 ALA HB H 1.239 0.006 1 902 109 109 ALA CA C 55.518 0.100 1 903 109 109 ALA CB C 17.772 0.029 1 904 109 109 ALA N N 127.124 0.040 1 905 110 110 LEU H H 8.215 0.006 1 906 110 110 LEU HA H 3.777 0.009 1 907 110 110 LEU HB2 H 1.925 0.009 2 908 110 110 LEU HB3 H 1.379 0.004 2 909 110 110 LEU HG H 1.754 0.008 1 910 110 110 LEU HD1 H 0.908 0.014 2 911 110 110 LEU HD2 H 0.836 0.010 2 912 110 110 LEU CA C 57.997 0.051 1 913 110 110 LEU CB C 40.963 0.053 1 914 110 110 LEU CG C 27.264 0.078 1 915 110 110 LEU CD1 C 25.547 0.136 2 916 110 110 LEU CD2 C 23.357 0.040 2 917 110 110 LEU N N 118.715 0.032 1 918 111 111 ASP H H 7.400 0.008 1 919 111 111 ASP HA H 4.484 0.007 1 920 111 111 ASP HB2 H 2.840 0.011 2 921 111 111 ASP HB3 H 2.784 0.012 2 922 111 111 ASP CA C 57.634 0.060 1 923 111 111 ASP CB C 41.026 0.063 1 924 111 111 ASP N N 118.516 0.070 1 925 112 112 TRP H H 8.525 0.004 1 926 112 112 TRP HA H 4.097 0.006 1 927 112 112 TRP HB2 H 3.709 0.011 2 928 112 112 TRP HB3 H 3.219 0.007 2 929 112 112 TRP CA C 62.365 0.042 1 930 112 112 TRP CB C 29.490 0.048 1 931 112 112 TRP N N 122.780 0.035 1 932 113 113 ILE H H 8.618 0.008 1 933 113 113 ILE HA H 3.575 0.005 1 934 113 113 ILE HB H 1.572 0.009 1 935 113 113 ILE HG12 H 1.915 0.008 2 936 113 113 ILE HG13 H 0.707 0.008 2 937 113 113 ILE HG2 H 0.148 0.007 1 938 113 113 ILE HD1 H 0.197 0.009 1 939 113 113 ILE CA C 66.239 0.062 1 940 113 113 ILE CB C 37.688 0.098 1 941 113 113 ILE CG1 C 30.707 0.082 1 942 113 113 ILE CG2 C 16.625 0.044 1 943 113 113 ILE CD1 C 13.439 0.032 1 944 113 113 ILE N N 122.469 0.042 1 945 114 114 PHE H H 8.109 0.006 1 946 114 114 PHE HA H 4.386 0.008 1 947 114 114 PHE HB2 H 3.308 0.005 2 948 114 114 PHE HB3 H 3.168 0.004 2 949 114 114 PHE CA C 60.111 0.080 1 950 114 114 PHE CB C 38.344 0.060 1 951 114 114 PHE N N 118.665 0.031 1 952 115 115 SER H H 7.723 0.007 1 953 115 115 SER HA H 4.333 0.006 1 954 115 115 SER HB2 H 3.783 0.002 2 955 115 115 SER HB3 H 3.698 0.003 2 956 115 115 SER CA C 58.593 0.076 1 957 115 115 SER CB C 64.067 0.049 1 958 115 115 SER N N 111.172 0.057 1 959 116 116 HIS H H 7.407 0.005 1 960 116 116 HIS HA H 4.749 0.017 1 961 116 116 HIS HB2 H 2.651 0.007 2 962 116 116 HIS HB3 H 2.057 0.011 2 963 116 116 HIS CA C 54.476 0.049 1 964 116 116 HIS CB C 27.310 0.058 1 965 116 116 HIS N N 119.686 0.038 1 966 117 117 PRO HA H 4.465 0.008 1 967 117 117 PRO HB2 H 2.240 0.008 2 968 117 117 PRO HB3 H 1.919 0.007 2 969 117 117 PRO HG2 H 1.912 0.008 2 970 117 117 PRO HG3 H 1.859 0.007 2 971 117 117 PRO HD2 H 3.412 0.004 2 972 117 117 PRO HD3 H 3.248 0.006 2 973 117 117 PRO CA C 64.170 0.093 1 974 117 117 PRO CB C 31.939 0.111 1 975 117 117 PRO CG C 27.260 0.061 1 976 117 117 PRO CD C 50.255 0.085 1 977 118 118 GLU H H 8.667 0.025 1 978 118 118 GLU HA H 4.338 0.005 1 979 118 118 GLU HB2 H 2.001 0.006 2 980 118 118 GLU HB3 H 1.922 0.003 2 981 118 118 GLU HG2 H 2.216 0.007 2 982 118 118 GLU HG3 H 2.097 0.007 2 983 118 118 GLU CA C 56.440 0.068 1 984 118 118 GLU CB C 29.469 0.050 1 985 118 118 GLU CG C 36.086 0.025 1 986 118 118 GLU N N 119.986 0.039 1 987 119 119 PHE H H 8.054 0.005 1 988 119 119 PHE HA H 4.632 0.004 1 989 119 119 PHE HB2 H 3.137 0.008 2 990 119 119 PHE CA C 57.981 0.054 1 991 119 119 PHE CB C 39.805 0.044 1 992 119 119 PHE N N 121.581 0.038 1 993 120 120 GLU H H 8.264 0.006 1 994 120 120 GLU HA H 4.273 0.007 1 995 120 120 GLU HB2 H 2.005 0.009 2 996 120 120 GLU HB3 H 1.877 0.007 2 997 120 120 GLU HG2 H 2.203 0.006 2 998 120 120 GLU CA C 56.127 0.060 1 999 120 120 GLU CB C 30.789 0.114 1 1000 120 120 GLU CG C 36.301 0.098 1 1001 120 120 GLU N N 123.882 0.080 1 1002 121 121 GLU H H 8.398 0.006 1 1003 121 121 GLU HA H 4.213 0.005 1 1004 121 121 GLU HB2 H 2.041 0.007 2 1005 121 121 GLU HB3 H 1.924 0.005 2 1006 121 121 GLU HG2 H 2.255 0.008 2 1007 121 121 GLU CA C 56.634 0.063 1 1008 121 121 GLU CB C 30.580 0.059 1 1009 121 121 GLU CG C 36.331 0.083 1 1010 121 121 GLU N N 122.504 0.037 1 1011 122 122 ASP H H 8.478 0.006 1 1012 122 122 ASP HA H 4.627 0.007 1 1013 122 122 ASP HB2 H 2.728 0.008 2 1014 122 122 ASP HB3 H 2.635 0.003 2 1015 122 122 ASP CA C 54.443 0.077 1 1016 122 122 ASP CB C 41.237 0.043 1 1017 122 122 ASP N N 121.820 0.027 1 1018 123 123 SER H H 8.236 0.006 1 1019 123 123 SER HA H 4.392 0.010 1 1020 123 123 SER HB2 H 3.819 0.007 2 1021 123 123 SER HB3 H 3.768 0.005 2 1022 123 123 SER CA C 58.605 0.060 1 1023 123 123 SER CB C 64.064 0.050 1 1024 123 123 SER N N 116.397 0.022 1 1025 124 124 ASP H H 8.378 0.005 1 1026 124 124 ASP HA H 4.599 0.009 1 1027 124 124 ASP HB2 H 2.582 0.005 2 1028 124 124 ASP HB3 H 2.502 0.004 2 1029 124 124 ASP CA C 54.501 0.076 1 1030 124 124 ASP CB C 41.106 0.061 1 1031 124 124 ASP N N 122.070 0.026 1 1032 125 125 PHE H H 8.049 0.006 1 1033 125 125 PHE HA H 4.623 0.005 1 1034 125 125 PHE HB2 H 3.168 0.005 2 1035 125 125 PHE HB3 H 3.001 0.007 2 1036 125 125 PHE CA C 57.913 0.043 1 1037 125 125 PHE CB C 39.601 0.076 1 1038 125 125 PHE N N 120.274 0.072 1 1039 126 126 VAL H H 7.497 0.007 1 1040 126 126 VAL HA H 3.991 0.006 1 1041 126 126 VAL HB H 2.030 0.003 1 1042 126 126 VAL HG1 H 0.888 0.003 2 1043 126 126 VAL HG2 H 0.865 0.003 2 1044 126 126 VAL CA C 63.694 0.075 1 1045 126 126 VAL CB C 33.457 0.066 1 1046 126 126 VAL CG1 C 21.541 0.104 2 1047 126 126 VAL CG2 C 20.337 0.008 2 1048 126 126 VAL N N 125.502 0.041 1 stop_ save_