data_19633 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a EF-hand domain from sea urchin polycystin-2 ; _BMRB_accession_number 19633 _BMRB_flat_file_name bmr19633.str _Entry_type original _Submission_date 2013-11-22 _Accession_date 2013-11-22 _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 Kuo Ivana Y. . 2 Keeler Camille . . 3 Corbin Rachel . . 4 Celic Andjelka . . 5 Petri Edward T. . 6 Hodsdon Michael E. . 7 Ehrlich Barbara E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 504 "13C chemical shifts" 386 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-11 original author . stop_ _Original_release_date 2014-04-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The number and location of EF hand motifs dictates the calcium dependence of polycystin-2 function.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24558196 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kuo Ivana Y. . 2 Keeler Camille . . 3 Corbin Rachel . . 4 Celic Andjelka . . 5 Petri Edward T. . 6 Hodsdon Michael E. . 7 Ehrlich Barbara E. . stop_ _Journal_abbreviation 'FASEB J.' _Journal_name_full 'FASEB journal : official publication of the Federation of American Societies for Experimental Biology' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'EF-hand domain from sea urchin polycystin-2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'EF-hand domain from sea urchin polycystin-2' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10744.843 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; GGLVPRGSHMASKRDKIADI QEALAHADANADQHLDFDEW RQELKCRGHADADIEAVFAK YDVDGDRVLDAEEQMKMAHD LEGQKSDLNNQLAELE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 12 GLY 2 13 GLY 3 14 LEU 4 15 VAL 5 16 PRO 6 17 ARG 7 18 GLY 8 19 SER 9 20 HIS 10 21 MET 11 22 ALA 12 23 SER 13 24 LYS 14 25 ARG 15 26 ASP 16 27 LYS 17 28 ILE 18 29 ALA 19 30 ASP 20 31 ILE 21 32 GLN 22 33 GLU 23 34 ALA 24 35 LEU 25 36 ALA 26 37 HIS 27 38 ALA 28 39 ASP 29 40 ALA 30 41 ASN 31 42 ALA 32 43 ASP 33 44 GLN 34 45 HIS 35 46 LEU 36 47 ASP 37 48 PHE 38 49 ASP 39 50 GLU 40 51 TRP 41 52 ARG 42 53 GLN 43 54 GLU 44 55 LEU 45 56 LYS 46 57 CYS 47 58 ARG 48 59 GLY 49 60 HIS 50 61 ALA 51 62 ASP 52 63 ALA 53 64 ASP 54 65 ILE 55 66 GLU 56 67 ALA 57 68 VAL 58 69 PHE 59 70 ALA 60 71 LYS 61 72 TYR 62 73 ASP 63 74 VAL 64 75 ASP 65 76 GLY 66 77 ASP 67 78 ARG 68 79 VAL 69 80 LEU 70 81 ASP 71 82 ALA 72 83 GLU 73 84 GLU 74 85 GLN 75 86 MET 76 87 LYS 77 88 MET 78 89 ALA 79 90 HIS 80 91 ASP 81 92 LEU 82 93 GLU 83 94 GLY 84 95 GLN 85 96 LYS 86 97 SER 87 98 ASP 88 99 LEU 89 100 ASN 90 101 ASN 91 102 GLN 92 103 LEU 93 104 ALA 94 105 GLU 95 106 LEU 96 107 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-23 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 2MHH "Solution Structure Of A Ef-hand Domain From Sea Urchin Polycystin-2" 100.00 96 100.00 100.00 5.53e-61 GB AAP35006 "polycystic kidney disease protein 2 [Strongylocentrotus purpuratus]" 87.50 907 100.00 100.00 5.56e-47 REF NP_999827 "polycystic kidney disease protein 2 [Strongylocentrotus purpuratus]" 87.50 907 100.00 100.00 5.56e-47 REF XP_011662382 "PREDICTED: polycystic kidney disease protein 2 [Strongylocentrotus purpuratus]" 87.50 907 100.00 100.00 5.08e-47 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 'purple sea urchin' 7668 Eukaryota Metazoa Strongylocentrotus purpuratus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . pET21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.7 mM '[U-100% 13C; U-100% 15N]' TRIS 25 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'calcium chloride' 20 mM 'natural abundance' TCEP 5 mM 'natural abundance' 'sodium azide' .05 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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_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_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.195 0.02 M pH 7.38 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCACB' '3D HN(CO)CA' '3D HN(CA)CO' '3D HCACO' '3D C(CO)NH' '3D 1H-15N TOCSY' '3D HCCH-TOCSY' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'EF-hand domain from sea urchin polycystin-2' _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 13 2 GLY H H 8.394 0.003 1 2 13 2 GLY HA2 H 3.955 0.002 2 3 13 2 GLY C C 173.208 0.012 1 4 13 2 GLY CA C 45.298 0.040 1 5 13 2 GLY N N 110.607 0.051 1 6 14 3 LEU H H 8.063 0.002 1 7 14 3 LEU HA H 4.348 0.002 1 8 14 3 LEU HB2 H 1.603 0.002 2 9 14 3 LEU HB3 H 1.527 0.005 2 10 14 3 LEU HG H 1.550 0.007 1 11 14 3 LEU HD1 H 0.867 0.003 2 12 14 3 LEU HD2 H 0.822 0.001 2 13 14 3 LEU C C 176.527 0.010 1 14 14 3 LEU CA C 55.160 0.028 1 15 14 3 LEU CB C 42.475 0.037 1 16 14 3 LEU CG C 26.968 0.000 1 17 14 3 LEU CD1 C 24.899 0.036 1 18 14 3 LEU CD2 C 23.514 0.000 1 19 14 3 LEU N N 121.598 0.031 1 20 15 4 VAL H H 8.103 0.001 1 21 15 4 VAL HA H 4.384 0.000 1 22 15 4 VAL HB H 2.058 0.001 1 23 15 4 VAL HG1 H 0.910 0.000 2 24 15 4 VAL HG2 H 0.925 0.001 2 25 15 4 VAL CA C 59.846 0.073 1 26 15 4 VAL CB C 32.591 0.012 1 27 15 4 VAL CG1 C 20.444 0.033 1 28 15 4 VAL CG2 C 21.110 0.036 1 29 15 4 VAL N N 122.437 0.057 1 30 16 5 PRO HA H 4.395 0.001 1 31 16 5 PRO HB2 H 2.282 0.002 2 32 16 5 PRO HB3 H 1.889 0.003 2 33 16 5 PRO HG2 H 2.032 0.005 2 34 16 5 PRO HG3 H 1.944 0.005 2 35 16 5 PRO HD2 H 3.853 0.003 2 36 16 5 PRO HD3 H 3.648 0.002 2 37 16 5 PRO C C 176.519 0.048 1 38 16 5 PRO CA C 63.302 0.019 1 39 16 5 PRO CB C 32.120 0.017 1 40 16 5 PRO CG C 27.536 0.006 1 41 16 5 PRO CD C 51.058 0.036 1 42 17 6 ARG H H 8.491 0.002 1 43 17 6 ARG HA H 4.296 0.003 1 44 17 6 ARG HB2 H 1.838 0.004 2 45 17 6 ARG HG2 H 1.683 0.002 2 46 17 6 ARG HD2 H 3.206 0.001 2 47 17 6 ARG C C 176.609 0.008 1 48 17 6 ARG CA C 56.689 0.140 1 49 17 6 ARG CB C 30.802 0.042 1 50 17 6 ARG CG C 27.065 0.073 1 51 17 6 ARG CD C 43.284 0.000 1 52 17 6 ARG N N 121.818 0.027 1 53 18 7 GLY H H 8.526 0.001 1 54 18 7 GLY HA2 H 3.967 0.013 2 55 18 7 GLY C C 173.903 0.011 1 56 18 7 GLY CA C 45.649 0.017 1 57 18 7 GLY N N 109.904 0.009 1 58 19 8 SER H H 8.143 0.003 1 59 19 8 SER HA H 4.375 0.003 1 60 19 8 SER HB2 H 3.886 0.000 2 61 19 8 SER HB3 H 3.840 0.000 2 62 19 8 SER C C 174.629 0.000 1 63 19 8 SER CA C 59.087 0.074 1 64 19 8 SER CB C 63.703 0.045 1 65 19 8 SER N N 115.606 0.017 1 66 20 9 HIS H H 8.291 0.002 1 67 20 9 HIS HA H 4.630 0.003 1 68 20 9 HIS HB2 H 3.245 0.006 2 69 20 9 HIS HB3 H 3.192 0.005 2 70 20 9 HIS C C 175.272 0.004 1 71 20 9 HIS CA C 56.893 0.044 1 72 20 9 HIS CB C 29.460 0.024 1 73 20 9 HIS N N 120.215 0.034 1 74 21 10 MET H H 8.246 0.005 1 75 21 10 MET HA H 4.265 0.003 1 76 21 10 MET HB2 H 2.054 0.004 2 77 21 10 MET HB3 H 1.970 0.003 2 78 21 10 MET HG2 H 2.541 0.002 2 79 21 10 MET HG3 H 2.405 0.005 2 80 21 10 MET C C 175.870 0.013 1 81 21 10 MET CA C 57.111 0.040 1 82 21 10 MET CB C 33.032 0.029 1 83 21 10 MET CG C 32.210 0.023 1 84 21 10 MET N N 120.799 0.045 1 85 22 11 ALA H H 8.336 0.003 1 86 22 11 ALA HA H 4.177 0.001 1 87 22 11 ALA HB H 1.420 0.004 1 88 22 11 ALA C C 177.650 0.003 1 89 22 11 ALA CA C 53.925 0.033 1 90 22 11 ALA CB C 18.800 0.023 1 91 22 11 ALA N N 123.852 0.040 1 92 23 12 SER H H 8.204 0.005 1 93 23 12 SER HA H 4.401 0.006 1 94 23 12 SER HB2 H 4.043 0.011 2 95 23 12 SER HB3 H 3.940 0.001 2 96 23 12 SER C C 175.352 0.004 1 97 23 12 SER CA C 59.401 0.053 1 98 23 12 SER CB C 63.755 0.053 1 99 23 12 SER N N 114.231 0.023 1 100 24 13 LYS H H 8.230 0.007 1 101 24 13 LYS HA H 4.122 0.009 1 102 24 13 LYS HB2 H 1.877 0.005 2 103 24 13 LYS HG2 H 1.516 0.006 2 104 24 13 LYS HG3 H 1.406 0.005 2 105 24 13 LYS HD2 H 1.696 0.005 2 106 24 13 LYS HE2 H 2.973 0.004 2 107 24 13 LYS C C 177.114 0.020 1 108 24 13 LYS CA C 58.925 0.093 1 109 24 13 LYS CB C 32.610 0.046 1 110 24 13 LYS CG C 25.102 0.035 1 111 24 13 LYS CD C 29.365 0.064 1 112 24 13 LYS N N 123.227 0.039 1 113 25 14 ARG H H 8.292 0.003 1 114 25 14 ARG HA H 3.928 0.002 1 115 25 14 ARG HB2 H 2.003 0.007 2 116 25 14 ARG HB3 H 1.789 0.009 2 117 25 14 ARG HG2 H 1.788 0.007 2 118 25 14 ARG HG3 H 1.551 0.004 2 119 25 14 ARG HD2 H 3.206 0.006 2 120 25 14 ARG C C 177.079 0.015 1 121 25 14 ARG CA C 59.101 0.054 1 122 25 14 ARG CB C 29.590 0.084 1 123 25 14 ARG CG C 27.007 0.057 1 124 25 14 ARG CD C 42.718 0.024 1 125 25 14 ARG N N 120.391 0.035 1 126 26 15 ASP H H 8.260 0.008 1 127 26 15 ASP HA H 4.473 0.004 1 128 26 15 ASP HB2 H 2.782 0.002 2 129 26 15 ASP C C 177.245 0.052 1 130 26 15 ASP CA C 56.265 0.078 1 131 26 15 ASP CB C 40.426 0.022 1 132 26 15 ASP N N 120.402 0.051 1 133 27 16 LYS H H 8.075 0.005 1 134 27 16 LYS HA H 4.176 0.003 1 135 27 16 LYS HB2 H 2.002 0.007 2 136 27 16 LYS HB3 H 1.917 0.010 2 137 27 16 LYS HG2 H 1.545 0.004 2 138 27 16 LYS HG3 H 1.399 0.012 2 139 27 16 LYS HD2 H 1.670 0.002 2 140 27 16 LYS HE2 H 2.903 0.002 2 141 27 16 LYS C C 177.769 0.018 1 142 27 16 LYS CA C 59.566 0.027 1 143 27 16 LYS CB C 32.658 0.036 1 144 27 16 LYS CG C 25.457 0.117 1 145 27 16 LYS CD C 29.531 0.054 1 146 27 16 LYS CE C 41.934 0.000 1 147 27 16 LYS N N 121.884 0.085 1 148 28 17 ILE H H 8.029 0.004 1 149 28 17 ILE HA H 3.656 0.002 1 150 28 17 ILE HB H 1.934 0.001 1 151 28 17 ILE HG12 H 1.699 0.002 2 152 28 17 ILE HG13 H 1.140 0.002 2 153 28 17 ILE HG2 H 0.884 0.003 1 154 28 17 ILE HD1 H 0.799 0.004 1 155 28 17 ILE C C 176.981 0.013 1 156 28 17 ILE CA C 64.838 0.070 1 157 28 17 ILE CB C 37.761 0.039 1 158 28 17 ILE CG1 C 29.108 0.067 1 159 28 17 ILE CG2 C 18.229 0.008 1 160 28 17 ILE CD1 C 13.393 0.068 1 161 28 17 ILE N N 118.906 0.069 1 162 29 18 ALA H H 8.125 0.002 1 163 29 18 ALA HA H 4.377 0.003 1 164 29 18 ALA HB H 1.523 0.000 1 165 29 18 ALA C C 179.641 0.001 1 166 29 18 ALA CA C 54.762 0.031 1 167 29 18 ALA CB C 18.241 0.023 1 168 29 18 ALA N N 122.140 0.047 1 169 30 19 ASP H H 8.032 0.004 1 170 30 19 ASP HA H 4.416 0.001 1 171 30 19 ASP HB2 H 2.949 0.005 2 172 30 19 ASP HB3 H 2.670 0.002 2 173 30 19 ASP C C 177.548 0.014 1 174 30 19 ASP CA C 57.411 0.033 1 175 30 19 ASP CB C 42.351 0.024 1 176 30 19 ASP N N 118.264 0.023 1 177 31 20 ILE H H 8.011 0.002 1 178 31 20 ILE HA H 3.492 0.002 1 179 31 20 ILE HB H 2.041 0.006 1 180 31 20 ILE HG12 H 1.824 0.004 2 181 31 20 ILE HG13 H 0.897 0.009 2 182 31 20 ILE HG2 H 1.045 0.006 1 183 31 20 ILE HD1 H 0.834 0.004 1 184 31 20 ILE C C 177.006 0.010 1 185 31 20 ILE CA C 64.957 0.058 1 186 31 20 ILE CB C 37.176 0.026 1 187 31 20 ILE CG1 C 29.480 0.025 1 188 31 20 ILE CG2 C 19.305 0.087 1 189 31 20 ILE CD1 C 12.952 0.056 1 190 31 20 ILE N N 119.877 0.032 1 191 32 21 GLN H H 8.545 0.002 1 192 32 21 GLN HA H 3.877 0.004 1 193 32 21 GLN HB2 H 2.349 0.010 2 194 32 21 GLN HB3 H 2.047 0.014 2 195 32 21 GLN HG2 H 2.519 0.015 2 196 32 21 GLN HG3 H 2.233 0.005 2 197 32 21 GLN HE21 H 7.595 0.005 2 198 32 21 GLN HE22 H 7.023 0.005 2 199 32 21 GLN C C 178.977 0.018 1 200 32 21 GLN CA C 60.120 0.052 1 201 32 21 GLN CB C 29.352 0.134 1 202 32 21 GLN CG C 35.450 0.117 1 203 32 21 GLN N N 118.920 0.029 1 204 32 21 GLN NE2 N 110.805 0.196 1 205 33 22 GLU H H 8.081 0.006 1 206 33 22 GLU HA H 4.065 0.009 1 207 33 22 GLU HB2 H 2.179 0.003 2 208 33 22 GLU HB3 H 2.112 0.002 2 209 33 22 GLU HG2 H 2.434 0.004 2 210 33 22 GLU HG3 H 2.298 0.002 2 211 33 22 GLU C C 178.491 0.023 1 212 33 22 GLU CA C 59.283 0.072 1 213 33 22 GLU CB C 29.168 0.136 1 214 33 22 GLU CG C 36.531 0.013 1 215 33 22 GLU N N 120.014 0.044 1 216 34 23 ALA H H 8.319 0.002 1 217 34 23 ALA HA H 3.930 0.003 1 218 34 23 ALA HB H 1.190 0.001 1 219 34 23 ALA C C 179.129 0.010 1 220 34 23 ALA CA C 55.367 0.036 1 221 34 23 ALA CB C 18.810 0.049 1 222 34 23 ALA N N 123.236 0.046 1 223 35 24 LEU H H 8.384 0.003 1 224 35 24 LEU HA H 4.015 0.002 1 225 35 24 LEU HB2 H 1.846 0.001 2 226 35 24 LEU HB3 H 1.749 0.009 2 227 35 24 LEU HG H 1.849 0.009 1 228 35 24 LEU HD1 H 0.908 0.006 2 229 35 24 LEU HD2 H 0.911 0.004 2 230 35 24 LEU C C 177.772 0.056 1 231 35 24 LEU CA C 58.222 0.134 1 232 35 24 LEU CB C 42.139 0.004 1 233 35 24 LEU CG C 27.147 0.044 1 234 35 24 LEU CD1 C 24.543 0.045 1 235 35 24 LEU CD2 C 23.962 0.031 1 236 35 24 LEU N N 117.635 0.110 1 237 36 25 ALA H H 7.339 0.006 1 238 36 25 ALA HA H 4.234 0.001 1 239 36 25 ALA HB H 1.353 0.001 1 240 36 25 ALA C C 178.195 0.013 1 241 36 25 ALA CA C 53.510 0.078 1 242 36 25 ALA CB C 18.836 0.015 1 243 36 25 ALA N N 117.942 0.071 1 244 37 26 HIS H H 7.760 0.005 1 245 37 26 HIS HA H 4.694 0.006 1 246 37 26 HIS HB2 H 3.218 0.003 2 247 37 26 HIS HB3 H 2.978 0.005 2 248 37 26 HIS HD2 H 7.364 0.020 1 249 37 26 HIS C C 174.813 0.013 1 250 37 26 HIS CA C 56.789 0.095 1 251 37 26 HIS CB C 30.662 0.014 1 252 37 26 HIS CD2 C 119.617 0.110 1 253 37 26 HIS N N 114.226 0.013 1 254 38 27 ALA H H 8.088 0.008 1 255 38 27 ALA HA H 4.227 0.002 1 256 38 27 ALA HB H 1.491 0.004 1 257 38 27 ALA C C 177.277 0.002 1 258 38 27 ALA CA C 54.329 0.086 1 259 38 27 ALA CB C 19.515 0.025 1 260 38 27 ALA N N 119.065 0.098 1 261 39 28 ASP H H 8.227 0.004 1 262 39 28 ASP HA H 4.613 0.003 1 263 39 28 ASP HB2 H 2.897 0.003 2 264 39 28 ASP HB3 H 2.465 0.011 2 265 39 28 ASP C C 176.150 0.000 1 266 39 28 ASP CA C 53.718 0.029 1 267 39 28 ASP CB C 38.660 0.038 1 268 39 28 ASP N N 116.841 0.028 1 269 40 29 ALA H H 8.234 0.003 1 270 40 29 ALA HA H 4.176 0.018 1 271 40 29 ALA HB H 1.533 0.001 1 272 40 29 ALA C C 177.622 0.014 1 273 40 29 ALA CA C 54.476 0.039 1 274 40 29 ALA CB C 19.615 0.010 1 275 40 29 ALA N N 132.040 0.035 1 276 41 30 ASN H H 7.773 0.005 1 277 41 30 ASN HA H 4.787 0.004 1 278 41 30 ASN HB2 H 3.290 0.005 2 279 41 30 ASN HB3 H 2.831 0.004 2 280 41 30 ASN HD21 H 7.847 0.003 2 281 41 30 ASN HD22 H 6.763 0.004 2 282 41 30 ASN C C 174.023 0.010 1 283 41 30 ASN CA C 51.556 0.042 1 284 41 30 ASN CB C 36.952 0.071 1 285 41 30 ASN N N 112.590 0.016 1 286 41 30 ASN ND2 N 112.497 0.189 1 287 42 31 ALA H H 7.826 0.003 1 288 42 31 ALA HA H 3.995 0.000 1 289 42 31 ALA HB H 1.371 0.002 1 290 42 31 ALA C C 175.449 0.028 1 291 42 31 ALA CA C 53.334 0.043 1 292 42 31 ALA CB C 17.114 0.029 1 293 42 31 ALA N N 120.067 0.069 1 294 43 32 ASP H H 8.054 0.004 1 295 43 32 ASP HA H 4.804 0.004 1 296 43 32 ASP HB2 H 3.076 0.003 2 297 43 32 ASP HB3 H 2.336 0.003 2 298 43 32 ASP C C 178.263 0.012 1 299 43 32 ASP CA C 52.957 0.031 1 300 43 32 ASP CB C 41.009 0.030 1 301 43 32 ASP N N 116.878 0.017 1 302 44 33 GLN H H 9.812 0.004 1 303 44 33 GLN HA H 3.813 0.004 1 304 44 33 GLN HB2 H 2.431 0.011 2 305 44 33 GLN HB3 H 2.301 0.013 2 306 44 33 GLN HG2 H 2.263 0.007 2 307 44 33 GLN HG3 H 2.439 0.000 2 308 44 33 GLN HE21 H 7.499 0.002 2 309 44 33 GLN HE22 H 6.668 0.004 2 310 44 33 GLN C C 173.903 0.059 1 311 44 33 GLN CA C 58.407 0.057 1 312 44 33 GLN CB C 25.863 0.066 1 313 44 33 GLN CG C 34.841 0.455 1 314 44 33 GLN N N 116.908 0.037 1 315 44 33 GLN NE2 N 112.057 0.164 1 316 45 34 HIS H H 8.297 0.005 1 317 45 34 HIS HA H 4.691 0.002 1 318 45 34 HIS HB2 H 3.152 0.002 2 319 45 34 HIS HB3 H 2.834 0.003 2 320 45 34 HIS C C 172.739 0.015 1 321 45 34 HIS CA C 54.059 0.030 1 322 45 34 HIS CB C 30.756 0.011 1 323 45 34 HIS N N 116.093 0.120 1 324 46 35 LEU H H 8.900 0.003 1 325 46 35 LEU HA H 5.390 0.004 1 326 46 35 LEU HB2 H 1.768 0.006 2 327 46 35 LEU HB3 H 1.667 0.015 2 328 46 35 LEU HG H 1.678 0.001 1 329 46 35 LEU HD1 H 1.062 0.003 2 330 46 35 LEU HD2 H 0.993 0.006 2 331 46 35 LEU C C 175.125 0.021 1 332 46 35 LEU CA C 53.152 0.080 1 333 46 35 LEU CB C 42.793 0.041 1 334 46 35 LEU CG C 27.569 0.018 1 335 46 35 LEU CD1 C 26.765 0.019 1 336 46 35 LEU CD2 C 25.511 0.025 1 337 46 35 LEU N N 127.499 0.036 1 338 47 36 ASP H H 9.149 0.005 1 339 47 36 ASP HA H 5.139 0.002 1 340 47 36 ASP HB2 H 3.124 0.003 2 341 47 36 ASP HB3 H 2.805 0.005 2 342 47 36 ASP C C 175.732 0.011 1 343 47 36 ASP CA C 54.130 0.032 1 344 47 36 ASP CB C 41.943 0.015 1 345 47 36 ASP N N 126.851 0.029 1 346 48 37 PHE H H 8.240 0.008 1 347 48 37 PHE HA H 3.546 0.001 1 348 48 37 PHE HB2 H 2.755 0.007 2 349 48 37 PHE HB3 H 2.511 0.003 2 350 48 37 PHE HD1 H 6.091 0.008 1 351 48 37 PHE HD2 H 6.091 0.008 1 352 48 37 PHE HE1 H 7.081 0.006 1 353 48 37 PHE HE2 H 7.081 0.006 1 354 48 37 PHE HZ H 7.250 0.005 1 355 48 37 PHE C C 175.740 0.011 1 356 48 37 PHE CA C 62.782 0.033 1 357 48 37 PHE CB C 38.672 0.107 1 358 48 37 PHE CD2 C 130.852 0.011 1 359 48 37 PHE CE2 C 129.559 0.023 1 360 48 37 PHE CZ C 128.629 0.005 1 361 48 37 PHE N N 119.637 0.123 1 362 49 38 ASP H H 8.548 0.002 1 363 49 38 ASP HA H 4.256 0.003 1 364 49 38 ASP HB2 H 2.733 0.002 2 365 49 38 ASP HB3 H 2.657 0.007 2 366 49 38 ASP C C 178.782 0.008 1 367 49 38 ASP CA C 58.069 0.021 1 368 49 38 ASP CB C 40.422 0.112 1 369 49 38 ASP N N 117.321 0.036 1 370 50 39 GLU H H 8.148 0.006 1 371 50 39 GLU HA H 4.024 0.008 1 372 50 39 GLU HB2 H 2.626 0.006 2 373 50 39 GLU HB3 H 2.429 0.014 2 374 50 39 GLU HG2 H 2.940 0.005 2 375 50 39 GLU HG3 H 2.344 0.004 2 376 50 39 GLU C C 179.413 0.002 1 377 50 39 GLU CA C 59.225 0.059 1 378 50 39 GLU CB C 29.976 0.166 1 379 50 39 GLU CG C 37.499 0.019 1 380 50 39 GLU N N 120.846 0.123 1 381 51 40 TRP H H 8.102 0.014 1 382 51 40 TRP HA H 4.102 0.009 1 383 51 40 TRP HB2 H 3.247 0.012 2 384 51 40 TRP HB3 H 3.130 0.003 2 385 51 40 TRP HD1 H 6.518 0.003 1 386 51 40 TRP HE1 H 9.973 0.005 1 387 51 40 TRP HE3 H 7.280 0.005 1 388 51 40 TRP HZ2 H 7.201 0.006 1 389 51 40 TRP HZ3 H 6.701 0.002 1 390 51 40 TRP HH2 H 7.086 0.003 1 391 51 40 TRP C C 174.989 0.008 1 392 51 40 TRP CA C 59.697 0.122 1 393 51 40 TRP CB C 30.331 0.146 1 394 51 40 TRP CD1 C 125.973 0.080 1 395 51 40 TRP CE3 C 119.129 0.087 1 396 51 40 TRP CZ2 C 112.886 0.018 1 397 51 40 TRP CZ3 C 120.271 0.141 1 398 51 40 TRP CH2 C 124.151 0.008 1 399 51 40 TRP N N 121.220 0.134 1 400 51 40 TRP NE1 N 127.701 0.000 1 401 52 41 ARG H H 8.829 0.002 1 402 52 41 ARG HA H 3.472 0.002 1 403 52 41 ARG HB2 H 1.508 0.012 2 404 52 41 ARG HB3 H 1.061 0.006 2 405 52 41 ARG HG2 H 1.426 0.015 2 406 52 41 ARG HD2 H 3.166 0.016 2 407 52 41 ARG HD3 H 3.131 0.008 2 408 52 41 ARG C C 177.176 0.008 1 409 52 41 ARG CA C 59.421 0.124 1 410 52 41 ARG CB C 29.386 0.050 1 411 52 41 ARG CG C 27.176 0.076 1 412 52 41 ARG CD C 43.735 0.019 1 413 52 41 ARG N N 117.403 0.017 1 414 53 42 GLN H H 8.102 0.004 1 415 53 42 GLN HA H 3.928 0.006 1 416 53 42 GLN HB2 H 2.165 0.009 2 417 53 42 GLN HB3 H 2.055 0.005 2 418 53 42 GLN HG2 H 2.506 0.020 2 419 53 42 GLN HG3 H 2.436 0.009 2 420 53 42 GLN HE21 H 7.510 0.002 2 421 53 42 GLN HE22 H 6.801 0.004 2 422 53 42 GLN C C 177.910 0.052 1 423 53 42 GLN CA C 59.160 0.060 1 424 53 42 GLN CB C 28.214 0.145 1 425 53 42 GLN CG C 33.595 0.061 1 426 53 42 GLN N N 116.854 0.015 1 427 53 42 GLN NE2 N 111.199 0.143 1 428 54 43 GLU H H 7.335 0.004 1 429 54 43 GLU HA H 4.035 0.002 1 430 54 43 GLU HB3 H 2.204 0.008 2 431 54 43 GLU HG2 H 2.389 0.014 2 432 54 43 GLU HG3 H 1.742 0.007 2 433 54 43 GLU C C 177.416 0.012 1 434 54 43 GLU CA C 58.554 0.038 1 435 54 43 GLU CB C 29.089 0.067 1 436 54 43 GLU CG C 35.662 0.024 1 437 54 43 GLU N N 118.214 0.041 1 438 55 44 LEU H H 7.808 0.003 1 439 55 44 LEU HA H 3.719 0.005 1 440 55 44 LEU HB2 H 1.092 0.002 2 441 55 44 LEU HB3 H 0.876 0.003 2 442 55 44 LEU HG H 0.606 0.003 1 443 55 44 LEU HD1 H -0.474 0.002 2 444 55 44 LEU HD2 H -0.136 0.002 2 445 55 44 LEU C C 179.531 0.001 1 446 55 44 LEU CA C 58.197 0.074 1 447 55 44 LEU CB C 40.950 0.016 1 448 55 44 LEU CG C 28.960 0.037 1 449 55 44 LEU CD1 C 23.796 0.026 1 450 55 44 LEU CD2 C 22.981 0.033 1 451 55 44 LEU N N 117.158 0.046 1 452 56 45 LYS H H 9.053 0.002 1 453 56 45 LYS HA H 4.152 0.004 1 454 56 45 LYS HB2 H 1.847 0.002 2 455 56 45 LYS HG2 H 1.468 0.008 2 456 56 45 LYS HD2 H 1.692 0.013 2 457 56 45 LYS HD3 H 1.613 0.008 2 458 56 45 LYS HE2 H 2.989 0.010 2 459 56 45 LYS HE3 H 2.929 0.005 2 460 56 45 LYS C C 180.894 0.006 1 461 56 45 LYS CA C 59.120 0.039 1 462 56 45 LYS CB C 30.939 0.041 1 463 56 45 LYS CG C 24.578 0.084 1 464 56 45 LYS CD C 28.092 0.060 1 465 56 45 LYS CE C 41.663 0.026 1 466 56 45 LYS N N 122.361 0.041 1 467 57 46 CYS H H 7.613 0.003 1 468 57 46 CYS HA H 4.272 0.002 1 469 57 46 CYS HB2 H 3.110 0.003 2 470 57 46 CYS HB3 H 3.028 0.002 2 471 57 46 CYS C C 175.341 0.043 1 472 57 46 CYS CA C 62.333 0.076 1 473 57 46 CYS CB C 26.138 0.020 1 474 57 46 CYS N N 119.075 0.035 1 475 58 47 ARG H H 7.015 0.004 1 476 58 47 ARG HA H 4.284 0.001 1 477 58 47 ARG HB2 H 2.501 0.007 2 478 58 47 ARG HB3 H 1.510 0.003 2 479 58 47 ARG HG2 H 1.642 0.014 2 480 58 47 ARG HG3 H 1.717 0.006 2 481 58 47 ARG HD2 H 3.323 0.005 2 482 58 47 ARG HD3 H 2.685 0.007 2 483 58 47 ARG C C 175.407 0.008 1 484 58 47 ARG CA C 56.137 0.024 1 485 58 47 ARG CB C 31.128 0.062 1 486 58 47 ARG CG C 28.961 0.015 1 487 58 47 ARG CD C 43.396 0.028 1 488 58 47 ARG N N 117.365 0.020 1 489 59 48 GLY H H 7.709 0.004 1 490 59 48 GLY HA2 H 4.069 0.008 2 491 59 48 GLY HA3 H 3.763 0.006 2 492 59 48 GLY C C 174.308 0.020 1 493 59 48 GLY CA C 45.858 0.285 1 494 59 48 GLY N N 106.720 0.047 1 495 60 49 HIS H H 7.755 0.003 1 496 60 49 HIS HA H 4.358 0.013 1 497 60 49 HIS HB2 H 2.932 0.007 2 498 60 49 HIS HB3 H 2.518 0.011 2 499 60 49 HIS HD2 H 6.893 0.001 1 500 60 49 HIS C C 173.943 0.013 1 501 60 49 HIS CA C 56.935 0.026 1 502 60 49 HIS CB C 31.979 0.023 1 503 60 49 HIS CD2 C 117.483 0.073 1 504 60 49 HIS N N 119.631 0.030 1 505 61 50 ALA H H 9.006 0.001 1 506 61 50 ALA HA H 4.401 0.003 1 507 61 50 ALA HB H 1.568 0.001 1 508 61 50 ALA C C 178.070 0.033 1 509 61 50 ALA CA C 51.535 0.052 1 510 61 50 ALA CB C 19.539 0.011 1 511 61 50 ALA N N 124.465 0.027 1 512 62 51 ASP H H 8.821 0.003 1 513 62 51 ASP HA H 4.352 0.006 1 514 62 51 ASP HB2 H 2.771 0.003 2 515 62 51 ASP HB3 H 2.622 0.002 2 516 62 51 ASP C C 177.766 0.004 1 517 62 51 ASP CA C 58.374 0.029 1 518 62 51 ASP CB C 40.571 0.026 1 519 62 51 ASP N N 122.759 0.034 1 520 63 52 ALA H H 8.954 0.002 1 521 63 52 ALA HA H 4.210 0.002 1 522 63 52 ALA HB H 1.452 0.002 1 523 63 52 ALA C C 179.880 0.002 1 524 63 52 ALA CA C 55.418 0.039 1 525 63 52 ALA CB C 18.429 0.021 1 526 63 52 ALA N N 119.694 0.028 1 527 64 53 ASP H H 7.099 0.004 1 528 64 53 ASP HA H 4.653 0.002 1 529 64 53 ASP HB2 H 2.899 0.001 2 530 64 53 ASP C C 176.980 0.002 1 531 64 53 ASP CA C 57.036 0.028 1 532 64 53 ASP CB C 41.202 0.031 1 533 64 53 ASP N N 117.916 0.022 1 534 65 54 ILE H H 8.080 0.002 1 535 65 54 ILE HA H 3.586 0.001 1 536 65 54 ILE HB H 2.235 0.005 1 537 65 54 ILE HG12 H 1.851 0.005 2 538 65 54 ILE HG13 H 0.674 0.011 2 539 65 54 ILE HG2 H 0.925 0.004 1 540 65 54 ILE HD1 H 0.691 0.007 1 541 65 54 ILE C C 178.703 0.016 1 542 65 54 ILE CA C 66.401 0.069 1 543 65 54 ILE CB C 38.499 0.033 1 544 65 54 ILE CG1 C 28.952 0.025 1 545 65 54 ILE CG2 C 18.163 0.088 1 546 65 54 ILE CD1 C 13.775 0.118 1 547 65 54 ILE N N 120.397 0.063 1 548 66 55 GLU H H 8.165 0.006 1 549 66 55 GLU HA H 4.387 0.004 1 550 66 55 GLU HB2 H 2.273 0.005 2 551 66 55 GLU HB3 H 2.086 0.008 2 552 66 55 GLU HG2 H 2.365 0.002 2 553 66 55 GLU C C 177.375 0.028 1 554 66 55 GLU CA C 59.366 0.051 1 555 66 55 GLU CB C 30.049 0.176 1 556 66 55 GLU CG C 35.698 0.019 1 557 66 55 GLU N N 117.963 0.086 1 558 67 56 ALA H H 8.077 0.007 1 559 67 56 ALA HA H 4.236 0.004 1 560 67 56 ALA HB H 1.651 0.000 1 561 67 56 ALA C C 180.744 0.000 1 562 67 56 ALA CA C 55.636 0.068 1 563 67 56 ALA CB C 18.831 0.020 1 564 67 56 ALA N N 120.960 0.097 1 565 68 57 VAL H H 8.372 0.002 1 566 68 57 VAL HA H 3.888 0.003 1 567 68 57 VAL HB H 2.402 0.002 1 568 68 57 VAL HG1 H 1.350 0.003 2 569 68 57 VAL HG2 H 1.358 0.003 2 570 68 57 VAL C C 175.871 0.022 1 571 68 57 VAL CA C 66.475 0.068 1 572 68 57 VAL CB C 32.470 0.029 1 573 68 57 VAL CG1 C 23.373 0.041 1 574 68 57 VAL CG2 C 22.456 0.041 1 575 68 57 VAL N N 117.138 0.043 1 576 69 58 PHE H H 7.302 0.004 1 577 69 58 PHE HA H 3.349 0.003 1 578 69 58 PHE HB2 H 3.270 0.011 2 579 69 58 PHE HB3 H 2.999 0.004 2 580 69 58 PHE HD1 H 6.274 0.001 1 581 69 58 PHE HD2 H 6.274 0.001 1 582 69 58 PHE HE1 H 6.883 0.010 1 583 69 58 PHE HE2 H 6.883 0.010 1 584 69 58 PHE HZ H 6.953 0.000 1 585 69 58 PHE C C 176.386 0.007 1 586 69 58 PHE CA C 62.485 0.019 1 587 69 58 PHE CB C 40.002 0.020 1 588 69 58 PHE CD2 C 131.426 0.018 1 589 69 58 PHE CE2 C 129.542 0.021 1 590 69 58 PHE CZ C 128.067 0.017 1 591 69 58 PHE N N 118.918 0.034 1 592 70 59 ALA H H 8.567 0.001 1 593 70 59 ALA HA H 4.118 0.002 1 594 70 59 ALA HB H 1.538 0.001 1 595 70 59 ALA C C 179.117 0.002 1 596 70 59 ALA CA C 54.509 0.038 1 597 70 59 ALA CB C 18.233 0.022 1 598 70 59 ALA N N 116.542 0.026 1 599 71 60 LYS H H 7.352 0.003 1 600 71 60 LYS HA H 3.768 0.003 1 601 71 60 LYS HB2 H 1.701 0.000 2 602 71 60 LYS HG2 H 0.976 0.001 2 603 71 60 LYS HG3 H 0.365 0.002 2 604 71 60 LYS HD2 H 1.512 0.001 2 605 71 60 LYS HD3 H 1.445 0.004 2 606 71 60 LYS HE2 H 2.818 0.002 2 607 71 60 LYS HE3 H 2.773 0.007 2 608 71 60 LYS C C 176.435 0.012 1 609 71 60 LYS CA C 58.544 0.085 1 610 71 60 LYS CB C 32.317 0.033 1 611 71 60 LYS CG C 24.597 0.073 1 612 71 60 LYS CD C 29.392 0.014 1 613 71 60 LYS CE C 42.242 0.024 1 614 71 60 LYS N N 116.072 0.018 1 615 72 61 TYR H H 6.797 0.005 1 616 72 61 TYR HA H 4.243 0.002 1 617 72 61 TYR HB2 H 3.015 0.004 2 618 72 61 TYR HB3 H 2.130 0.008 2 619 72 61 TYR HD1 H 7.439 0.003 1 620 72 61 TYR HD2 H 7.439 0.003 1 621 72 61 TYR HE1 H 6.739 0.004 1 622 72 61 TYR HE2 H 6.739 0.004 1 623 72 61 TYR C C 174.345 0.008 1 624 72 61 TYR CA C 59.557 0.022 1 625 72 61 TYR CB C 39.485 0.195 1 626 72 61 TYR CD2 C 133.183 0.004 1 627 72 61 TYR CE2 C 115.912 0.003 1 628 72 61 TYR N N 113.508 0.026 1 629 73 62 ASP H H 7.467 0.002 1 630 73 62 ASP HA H 4.600 0.004 1 631 73 62 ASP HB2 H 2.577 0.003 2 632 73 62 ASP HB3 H 1.785 0.001 2 633 73 62 ASP C C 177.003 0.026 1 634 73 62 ASP CA C 52.501 0.036 1 635 73 62 ASP CB C 39.143 0.181 1 636 73 62 ASP N N 121.763 0.021 1 637 74 63 VAL H H 7.806 0.005 1 638 74 63 VAL HA H 3.694 0.001 1 639 74 63 VAL HB H 2.147 0.002 1 640 74 63 VAL HG1 H 0.960 0.004 2 641 74 63 VAL HG2 H 1.045 0.009 2 642 74 63 VAL C C 177.063 0.144 1 643 74 63 VAL CA C 65.443 0.059 1 644 74 63 VAL CB C 31.830 0.034 1 645 74 63 VAL CG1 C 21.612 0.024 1 646 74 63 VAL CG2 C 21.237 0.048 1 647 74 63 VAL N N 123.097 0.023 1 648 75 64 ASP H H 7.994 0.005 1 649 75 64 ASP HA H 4.591 0.002 1 650 75 64 ASP HB2 H 3.016 0.004 2 651 75 64 ASP HB3 H 2.611 0.003 2 652 75 64 ASP C C 177.265 0.004 1 653 75 64 ASP CA C 52.888 0.036 1 654 75 64 ASP CB C 39.712 0.057 1 655 75 64 ASP N N 115.890 0.020 1 656 76 65 GLY H H 7.494 0.003 1 657 76 65 GLY HA2 H 3.877 0.001 2 658 76 65 GLY HA3 H 3.800 0.003 2 659 76 65 GLY C C 174.058 0.007 1 660 76 65 GLY CA C 47.482 0.128 1 661 76 65 GLY N N 108.483 0.013 1 662 77 66 ASP H H 8.169 0.003 1 663 77 66 ASP HA H 4.482 0.003 1 664 77 66 ASP HB2 H 3.005 0.008 2 665 77 66 ASP HB3 H 2.387 0.002 2 666 77 66 ASP C C 175.620 0.007 1 667 77 66 ASP CA C 53.702 0.028 1 668 77 66 ASP CB C 40.157 0.099 1 669 77 66 ASP N N 120.352 0.039 1 670 78 67 ARG H H 10.455 0.003 1 671 78 67 ARG HA H 3.867 0.007 1 672 78 67 ARG HB2 H 2.323 0.003 2 673 78 67 ARG HB3 H 2.120 0.014 2 674 78 67 ARG HG2 H 1.689 0.008 2 675 78 67 ARG HG3 H 1.592 0.005 2 676 78 67 ARG HD2 H 3.061 0.006 2 677 78 67 ARG C C 174.695 0.059 1 678 78 67 ARG CA C 55.788 0.084 1 679 78 67 ARG CB C 25.034 0.078 1 680 78 67 ARG CG C 26.015 0.014 1 681 78 67 ARG CD C 41.654 0.032 1 682 78 67 ARG N N 115.656 0.045 1 683 79 68 VAL H H 8.031 0.004 1 684 79 68 VAL HA H 4.678 0.002 1 685 79 68 VAL HB H 2.057 0.004 1 686 79 68 VAL HG1 H 0.772 0.003 2 687 79 68 VAL HG2 H 0.882 0.001 2 688 79 68 VAL C C 174.286 0.010 1 689 79 68 VAL CA C 61.194 0.335 1 690 79 68 VAL CB C 36.221 0.043 1 691 79 68 VAL CG1 C 22.502 0.041 1 692 79 68 VAL CG2 C 21.651 0.024 1 693 79 68 VAL N N 118.797 0.040 1 694 80 69 LEU H H 9.281 0.003 1 695 80 69 LEU HA H 5.448 0.004 1 696 80 69 LEU HB2 H 1.851 0.001 2 697 80 69 LEU HB3 H 0.922 0.003 2 698 80 69 LEU HG H 0.987 0.004 1 699 80 69 LEU HD1 H 0.014 0.002 2 700 80 69 LEU HD2 H -0.036 0.001 2 701 80 69 LEU C C 176.805 0.012 1 702 80 69 LEU CA C 52.343 0.112 1 703 80 69 LEU CB C 42.241 0.023 1 704 80 69 LEU CG C 25.617 0.110 1 705 80 69 LEU CD1 C 25.879 0.030 1 706 80 69 LEU CD2 C 22.400 0.033 1 707 80 69 LEU N N 126.993 0.042 1 708 81 70 ASP H H 9.641 0.005 1 709 81 70 ASP HA H 4.399 0.003 1 710 81 70 ASP HB2 H 3.207 0.002 2 711 81 70 ASP HB3 H 2.714 0.006 2 712 81 70 ASP C C 174.998 0.011 1 713 81 70 ASP CA C 52.548 0.033 1 714 81 70 ASP CB C 40.266 0.025 1 715 81 70 ASP N N 130.050 0.037 1 716 82 71 ALA H H 8.685 0.004 1 717 82 71 ALA HA H 3.877 0.004 1 718 82 71 ALA HB H 1.429 0.000 1 719 82 71 ALA C C 179.744 0.008 1 720 82 71 ALA CA C 56.312 0.094 1 721 82 71 ALA CB C 18.493 0.028 1 722 82 71 ALA N N 120.186 0.021 1 723 83 72 GLU H H 8.059 0.005 1 724 83 72 GLU HA H 4.057 0.006 1 725 83 72 GLU HB2 H 2.228 0.001 2 726 83 72 GLU HB3 H 2.138 0.004 2 727 83 72 GLU HG2 H 2.288 0.004 2 728 83 72 GLU C C 179.015 0.010 1 729 83 72 GLU CA C 59.688 0.026 1 730 83 72 GLU CB C 29.435 0.105 1 731 83 72 GLU CG C 36.674 0.003 1 732 83 72 GLU N N 119.451 0.062 1 733 84 73 GLU H H 8.833 0.002 1 734 84 73 GLU HA H 4.195 0.002 1 735 84 73 GLU HB2 H 2.225 0.005 2 736 84 73 GLU HB3 H 2.057 0.007 2 737 84 73 GLU HG2 H 2.828 0.007 2 738 84 73 GLU HG3 H 2.435 0.002 2 739 84 73 GLU C C 179.925 0.005 1 740 84 73 GLU CA C 59.125 0.033 1 741 84 73 GLU CB C 30.051 0.044 1 742 84 73 GLU CG C 37.347 0.038 1 743 84 73 GLU N N 122.603 0.023 1 744 85 74 GLN H H 8.661 0.003 1 745 85 74 GLN HA H 3.646 0.002 1 746 85 74 GLN HB2 H 2.141 0.016 2 747 85 74 GLN HB3 H 2.022 0.017 2 748 85 74 GLN HG2 H 2.375 0.009 2 749 85 74 GLN HG3 H 1.771 0.012 2 750 85 74 GLN HE21 H 7.595 0.001 2 751 85 74 GLN HE22 H 6.581 0.005 2 752 85 74 GLN C C 177.177 0.004 1 753 85 74 GLN CA C 59.672 0.043 1 754 85 74 GLN CB C 30.205 0.146 1 755 85 74 GLN CG C 35.836 0.053 1 756 85 74 GLN N N 116.738 0.026 1 757 85 74 GLN NE2 N 110.840 0.245 1 758 86 75 MET H H 7.863 0.003 1 759 86 75 MET HA H 4.121 0.003 1 760 86 75 MET HB2 H 2.222 0.002 2 761 86 75 MET HB3 H 2.134 0.004 2 762 86 75 MET HG2 H 2.624 0.007 2 763 86 75 MET HG3 H 2.507 0.010 2 764 86 75 MET C C 178.198 0.048 1 765 86 75 MET CA C 58.602 0.017 1 766 86 75 MET CB C 32.195 0.161 1 767 86 75 MET CG C 32.063 0.073 1 768 86 75 MET N N 119.303 0.026 1 769 87 76 LYS H H 7.971 0.002 1 770 87 76 LYS HA H 4.080 0.007 1 771 87 76 LYS HB2 H 2.109 0.005 2 772 87 76 LYS HB3 H 2.042 0.007 2 773 87 76 LYS HG2 H 1.621 0.013 2 774 87 76 LYS HD2 H 1.794 0.005 2 775 87 76 LYS HE2 H 3.048 0.003 2 776 87 76 LYS C C 178.301 0.026 1 777 87 76 LYS CA C 59.559 0.042 1 778 87 76 LYS CB C 32.134 0.061 1 779 87 76 LYS CG C 25.840 0.093 1 780 87 76 LYS CD C 28.933 0.059 1 781 87 76 LYS CE C 42.414 0.079 1 782 87 76 LYS N N 120.999 0.020 1 783 88 77 MET H H 7.725 0.007 1 784 88 77 MET HA H 3.152 0.004 1 785 88 77 MET HB2 H 1.759 0.003 2 786 88 77 MET HB3 H 1.247 0.002 2 787 88 77 MET HG2 H 1.644 0.003 2 788 88 77 MET HG3 H 1.117 0.005 2 789 88 77 MET C C 176.828 0.007 1 790 88 77 MET CA C 59.516 0.046 1 791 88 77 MET CB C 33.035 0.051 1 792 88 77 MET CG C 29.795 0.064 1 793 88 77 MET N N 120.163 0.117 1 794 89 78 ALA H H 8.520 0.002 1 795 89 78 ALA HA H 3.816 0.003 1 796 89 78 ALA HB H 1.460 0.001 1 797 89 78 ALA C C 179.877 0.004 1 798 89 78 ALA CA C 55.585 0.019 1 799 89 78 ALA CB C 17.914 0.027 1 800 89 78 ALA N N 120.452 0.021 1 801 90 79 HIS H H 8.152 0.005 1 802 90 79 HIS HA H 4.399 0.000 1 803 90 79 HIS HB2 H 3.371 0.003 2 804 90 79 HIS HD2 H 7.361 0.001 1 805 90 79 HIS C C 177.237 0.020 1 806 90 79 HIS CA C 58.572 0.027 1 807 90 79 HIS CB C 28.553 0.020 1 808 90 79 HIS CD2 C 119.007 0.144 1 809 90 79 HIS N N 115.747 0.049 1 810 91 80 ASP H H 8.333 0.003 1 811 91 80 ASP HA H 4.505 0.004 1 812 91 80 ASP HB2 H 3.035 0.004 2 813 91 80 ASP HB3 H 2.807 0.006 2 814 91 80 ASP C C 178.749 0.006 1 815 91 80 ASP CA C 57.189 0.023 1 816 91 80 ASP CB C 40.544 0.023 1 817 91 80 ASP N N 122.050 0.029 1 818 92 81 LEU H H 8.593 0.003 1 819 92 81 LEU HA H 4.008 0.007 1 820 92 81 LEU HB2 H 1.869 0.013 2 821 92 81 LEU HB3 H 1.342 0.003 2 822 92 81 LEU HG H 1.855 0.023 1 823 92 81 LEU HD1 H 0.769 0.002 2 824 92 81 LEU HD2 H 0.900 0.001 2 825 92 81 LEU C C 177.901 0.004 1 826 92 81 LEU CA C 57.871 0.047 1 827 92 81 LEU CB C 41.528 0.039 1 828 92 81 LEU CG C 26.918 0.122 1 829 92 81 LEU CD1 C 26.833 0.009 1 830 92 81 LEU CD2 C 22.553 0.038 1 831 92 81 LEU N N 119.993 0.038 1 832 93 82 GLU H H 7.818 0.003 1 833 93 82 GLU HA H 3.991 0.009 1 834 93 82 GLU HB2 H 2.044 0.007 2 835 93 82 GLU HG2 H 2.318 0.001 2 836 93 82 GLU C C 178.558 0.004 1 837 93 82 GLU CA C 58.924 0.023 1 838 93 82 GLU CB C 29.191 0.099 1 839 93 82 GLU CG C 35.497 0.018 1 840 93 82 GLU N N 118.549 0.018 1 841 94 83 GLY H H 7.838 0.003 1 842 94 83 GLY HA2 H 3.979 0.004 2 843 94 83 GLY HA3 H 3.917 0.001 2 844 94 83 GLY C C 175.242 0.001 1 845 94 83 GLY CA C 46.744 0.025 1 846 94 83 GLY N N 106.996 0.017 1 847 95 84 GLN H H 8.022 0.002 1 848 95 84 GLN HA H 4.228 0.005 1 849 95 84 GLN HB2 H 2.135 0.003 2 850 95 84 GLN HG2 H 2.488 0.008 2 851 95 84 GLN HG3 H 2.372 0.015 2 852 95 84 GLN HE21 H 7.412 0.006 2 853 95 84 GLN HE22 H 6.772 0.009 2 854 95 84 GLN C C 177.468 0.008 1 855 95 84 GLN CA C 57.927 0.211 1 856 95 84 GLN CB C 29.300 0.112 1 857 95 84 GLN CG C 34.277 0.049 1 858 95 84 GLN N N 120.723 0.028 1 859 95 84 GLN NE2 N 111.565 0.138 1 860 96 85 LYS H H 8.360 0.002 1 861 96 85 LYS HA H 3.966 0.002 1 862 96 85 LYS HB2 H 1.980 0.002 2 863 96 85 LYS HB3 H 1.861 0.010 2 864 96 85 LYS HG2 H 1.498 0.014 2 865 96 85 LYS HG3 H 1.415 0.005 2 866 96 85 LYS HD2 H 1.758 0.005 2 867 96 85 LYS HD3 H 1.650 0.005 2 868 96 85 LYS HE2 H 2.977 0.002 2 869 96 85 LYS HE3 H 2.913 0.004 2 870 96 85 LYS C C 177.012 0.012 1 871 96 85 LYS CA C 59.145 0.104 1 872 96 85 LYS CB C 32.530 0.062 1 873 96 85 LYS CG C 25.205 0.061 1 874 96 85 LYS CD C 29.189 0.037 1 875 96 85 LYS CE C 41.746 0.004 1 876 96 85 LYS N N 120.649 0.022 1 877 97 86 SER H H 8.189 0.003 1 878 97 86 SER HA H 4.323 0.001 1 879 97 86 SER HB2 H 4.003 0.003 2 880 97 86 SER HB3 H 3.956 0.005 2 881 97 86 SER C C 175.141 0.019 1 882 97 86 SER CA C 60.369 0.064 1 883 97 86 SER CB C 63.300 0.046 1 884 97 86 SER N N 114.589 0.103 1 885 98 87 ASP H H 8.084 0.004 1 886 98 87 ASP HA H 4.552 0.005 1 887 98 87 ASP HB2 H 2.746 0.001 2 888 98 87 ASP C C 177.274 0.013 1 889 98 87 ASP CA C 56.143 0.041 1 890 98 87 ASP CB C 40.952 0.012 1 891 98 87 ASP N N 121.767 0.039 1 892 99 88 LEU H H 7.976 0.004 1 893 99 88 LEU HA H 4.172 0.003 1 894 99 88 LEU HB2 H 1.784 0.004 2 895 99 88 LEU HB3 H 1.451 0.004 2 896 99 88 LEU HG H 1.767 0.012 1 897 99 88 LEU HD1 H 0.888 0.007 2 898 99 88 LEU HD2 H 0.870 0.004 2 899 99 88 LEU C C 177.628 0.055 1 900 99 88 LEU CA C 57.048 0.057 1 901 99 88 LEU CB C 42.017 0.056 1 902 99 88 LEU CG C 27.067 0.040 1 903 99 88 LEU CD1 C 23.365 0.042 1 904 99 88 LEU CD2 C 25.591 0.029 1 905 99 88 LEU N N 120.708 0.025 1 906 100 89 ASN H H 8.403 0.005 1 907 100 89 ASN HA H 4.597 0.003 1 908 100 89 ASN HB2 H 2.850 0.007 2 909 100 89 ASN HD21 H 7.595 0.002 2 910 100 89 ASN HD22 H 6.893 0.006 2 911 100 89 ASN C C 176.322 0.006 1 912 100 89 ASN CA C 54.742 0.053 1 913 100 89 ASN CB C 38.248 0.107 1 914 100 89 ASN N N 117.979 0.072 1 915 100 89 ASN ND2 N 111.135 0.187 1 916 101 90 ASN H H 8.213 0.001 1 917 101 90 ASN HA H 4.631 0.006 1 918 101 90 ASN HB2 H 2.895 0.002 2 919 101 90 ASN HD21 H 7.702 0.002 2 920 101 90 ASN HD22 H 6.892 0.003 2 921 101 90 ASN C C 175.721 0.020 1 922 101 90 ASN CA C 54.642 0.057 1 923 101 90 ASN CB C 38.481 0.023 1 924 101 90 ASN N N 119.113 0.030 1 925 101 90 ASN ND2 N 112.455 0.190 1 926 102 91 GLN H H 8.163 0.004 1 927 102 91 GLN HA H 4.225 0.002 1 928 102 91 GLN HB2 H 2.141 0.002 2 929 102 91 GLN HG2 H 2.518 0.025 2 930 102 91 GLN HG3 H 2.375 0.014 2 931 102 91 GLN HE21 H 7.240 0.008 2 932 102 91 GLN HE22 H 6.741 0.005 2 933 102 91 GLN C C 176.870 0.018 1 934 102 91 GLN CA C 57.481 0.013 1 935 102 91 GLN CB C 29.399 0.040 1 936 102 91 GLN CG C 34.250 0.000 1 937 102 91 GLN N N 120.008 0.040 1 938 102 91 GLN NE2 N 110.387 0.165 1 939 103 92 LEU H H 8.287 0.002 1 940 103 92 LEU HA H 4.209 0.007 1 941 103 92 LEU HB2 H 1.761 0.003 2 942 103 92 LEU HB3 H 1.563 0.005 2 943 103 92 LEU HG H 1.664 0.006 1 944 103 92 LEU HD1 H 0.866 0.005 2 945 103 92 LEU HD2 H 0.887 0.005 2 946 103 92 LEU C C 177.379 0.133 1 947 103 92 LEU CA C 56.212 0.041 1 948 103 92 LEU CB C 42.200 0.020 1 949 103 92 LEU CG C 27.192 0.037 1 950 103 92 LEU CD1 C 25.205 0.078 1 951 103 92 LEU CD2 C 23.692 0.037 1 952 103 92 LEU N N 121.333 0.049 1 953 104 93 ALA H H 7.949 0.005 1 954 104 93 ALA HA H 4.251 0.002 1 955 104 93 ALA HB H 1.437 0.003 1 956 104 93 ALA C C 177.573 0.008 1 957 104 93 ALA CA C 53.281 0.040 1 958 104 93 ALA CB C 18.990 0.022 1 959 104 93 ALA N N 122.897 0.023 1 960 105 94 GLU H H 7.961 0.008 1 961 105 94 GLU HA H 4.278 0.002 1 962 105 94 GLU HB2 H 2.104 0.007 2 963 105 94 GLU HB3 H 1.987 0.013 2 964 105 94 GLU HG2 H 2.357 0.006 2 965 105 94 GLU HG3 H 2.273 0.005 2 966 105 94 GLU C C 175.855 0.008 1 967 105 94 GLU CA C 56.654 0.097 1 968 105 94 GLU CB C 30.095 0.016 1 969 105 94 GLU CG C 36.229 0.050 1 970 105 94 GLU N N 117.921 0.033 1 971 106 95 LEU H H 7.919 0.011 1 972 106 95 LEU HA H 4.345 0.003 1 973 106 95 LEU HB2 H 1.639 0.033 2 974 106 95 LEU HB3 H 1.532 0.001 2 975 106 95 LEU HG H 1.546 0.002 1 976 106 95 LEU HD1 H 0.870 0.007 2 977 106 95 LEU HD2 H 0.826 0.004 2 978 106 95 LEU C C 176.249 0.543 1 979 106 95 LEU CA C 55.314 0.092 1 980 106 95 LEU CB C 42.585 0.030 1 981 106 95 LEU CG C 26.998 0.075 1 982 106 95 LEU CD1 C 25.368 0.026 1 983 106 95 LEU CD2 C 23.448 0.083 1 984 106 95 LEU N N 121.805 0.035 1 985 107 96 GLU H H 7.786 0.004 1 986 107 96 GLU HA H 4.105 0.004 1 987 107 96 GLU HB2 H 2.046 0.014 2 988 107 96 GLU HB3 H 1.917 0.011 2 989 107 96 GLU HG2 H 2.232 0.001 2 990 107 96 GLU C C 180.512 0.000 1 991 107 96 GLU CA C 58.056 0.047 1 992 107 96 GLU CB C 31.180 0.063 1 993 107 96 GLU CG C 36.447 0.091 1 994 107 96 GLU N N 125.864 0.027 1 stop_ save_