data_19497 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; calcium-free V6 domain of villin ; _BMRB_accession_number 19497 _BMRB_flat_file_name bmr19497.str _Entry_type original _Submission_date 2013-09-16 _Accession_date 2013-09-16 _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 Serge Smirnov . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 372 "13C chemical shifts" 321 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-07-22 update author 'withdraw the PDB entry 2MDO (RCSB103511)' 2014-04-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Gelsolin-like activation of villin: calcium sensitivity of the long helix in domain 6.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24070253 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fedechkin Stanislav O. . 2 Brockerman Jacob . . 3 Pfaff Danielle A. . 4 Burns Lucian . . 5 Webb Terry . . 6 Nelson Alexander . . 7 Zhang Fengli . . 8 Sabantsev Anton V. . 9 Melnikov Alexey S. . 10 McKnight 'C. James' . . 11 Smirnov Serge L. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 52 _Journal_issue 45 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7890 _Page_last 7900 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ca free domain 6 of villin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ca free domain 6 of villin' $Villin_domain_6 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_Villin_domain_6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Villin_domain_6 _Molecular_mass 12427.814 _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; PRLFECSNKTGRFLATEIVD FTQDDLDENDVYLLDTWDQI FFWIGKGANESEKEAAAETA QEYLRSHPGSRDLDTPIIVV KQGFEPPTFTGWFMAWDPLC WSDRKSY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PRO 2 2 ARG 3 3 LEU 4 4 PHE 5 5 GLU 6 6 CYS 7 7 SER 8 8 ASN 9 9 LYS 10 10 THR 11 11 GLY 12 12 ARG 13 13 PHE 14 14 LEU 15 15 ALA 16 16 THR 17 17 GLU 18 18 ILE 19 19 VAL 20 20 ASP 21 21 PHE 22 22 THR 23 23 GLN 24 24 ASP 25 25 ASP 26 26 LEU 27 27 ASP 28 28 GLU 29 29 ASN 30 30 ASP 31 31 VAL 32 32 TYR 33 33 LEU 34 34 LEU 35 35 ASP 36 36 THR 37 37 TRP 38 38 ASP 39 39 GLN 40 40 ILE 41 41 PHE 42 42 PHE 43 43 TRP 44 44 ILE 45 45 GLY 46 46 LYS 47 47 GLY 48 48 ALA 49 49 ASN 50 50 GLU 51 51 SER 52 52 GLU 53 53 LYS 54 54 GLU 55 55 ALA 56 56 ALA 57 57 ALA 58 58 GLU 59 59 THR 60 60 ALA 61 61 GLN 62 62 GLU 63 63 TYR 64 64 LEU 65 65 ARG 66 66 SER 67 67 HIS 68 68 PRO 69 69 GLY 70 70 SER 71 71 ARG 72 72 ASP 73 73 LEU 74 74 ASP 75 75 THR 76 76 PRO 77 77 ILE 78 78 ILE 79 79 VAL 80 80 VAL 81 81 LYS 82 82 GLN 83 83 GLY 84 84 PHE 85 85 GLU 86 86 PRO 87 87 PRO 88 88 THR 89 89 PHE 90 90 THR 91 91 GLY 92 92 TRP 93 93 PHE 94 94 MET 95 95 ALA 96 96 TRP 97 97 ASP 98 98 PRO 99 99 LEU 100 100 CYS 101 101 TRP 102 102 SER 103 103 ASP 104 104 ARG 105 105 LYS 106 106 SER 107 107 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-07-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15097 D6-HP 100.00 208 100.00 100.00 4.35e-73 BMRB 18046 D6 100.00 107 100.00 100.00 9.65e-73 PDB 2LLF "Sixth Gelsolin-like Domain Of Villin In 5 Mm Cacl2" 99.07 107 100.00 100.00 9.54e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Villin_domain_6 chicken 9031 Eukaryota Metazoa Gallus gallus 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 $Villin_domain_6 'recombinant technology' . Escherichia coli BL21(DE3) pET24a 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 $Villin_domain_6 0.5 mM '[U-95% 13C; U-95% 15N]' 'sodium azide' 0.01 % 'natural abundance' PIPES 20 mM '[U-99% 2H]' DTT 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.2C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_ADAPT-NMR _Saveframe_category software _Name ADAPT-NMR _Version 2 loop_ _Vendor _Address _Electronic_address 'Lee W, Hu K, Tonelli M, Bahrami A, Neuhardt E, Glass KC, Markley JL' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CS23D _Saveframe_category software _Name CS23D _Version 2 loop_ _Vendor _Address _Electronic_address 'Wishart DS, Arndt D, Berjanskii M, Tang P, Zhou J, Lin G.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Chiron _Saveframe_category software _Name Chiron _Version . loop_ _Vendor _Address _Electronic_address 'Ramachandran, S., Kota, P., Ding, F. and Dokholyan, N. V.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model DirectDrive _Field_strength 700 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCB' _Sample_label $sample_1 save_ save_3D_HACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACONH' _Sample_label $sample_1 save_ save_3D_CBCACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCACONH' _Sample_label $sample_1 save_ save_3D_HNCOCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOCA' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C 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 pH 6.8 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.6 internal indirect . . . 1 water H 1 protons ppm 4.6 internal direct . . . 1 water N 15 protons ppm 4.6 internal indirect . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HBHA(CO)NH' '3D HNCA' '3D HNCB' '3D HACONH' '3D CBCACONH' '3D HNCOCA' '2D 1H-13C HSQC' 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 'Ca free domain 6 of villin' _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 PRO HA H 4.400 0.020 1 2 1 1 PRO HB2 H 1.500 0.020 2 3 1 1 PRO HB3 H 1.950 0.020 2 4 1 1 PRO C C 171.275 0.20 1 5 1 1 PRO CA C 62.400 0.200 1 6 1 1 PRO CB C 31.900 0.200 1 7 2 2 ARG H H 7.766 0.02 1 8 2 2 ARG HA H 4.830 0.020 1 9 2 2 ARG HB2 H 1.810 0.020 2 10 2 2 ARG HB3 H 1.620 0.020 2 11 2 2 ARG C C 172.315 0.20 1 12 2 2 ARG CA C 55.100 0.200 1 13 2 2 ARG CB C 29.000 0.200 1 14 2 2 ARG CD C 43.300 0.200 1 15 2 2 ARG N N 117.187 0.20 1 16 3 3 LEU H H 8.246 0.02 1 17 3 3 LEU HA H 4.970 0.020 1 18 3 3 LEU HB2 H 1.140 0.020 2 19 3 3 LEU HB3 H 1.140 0.020 2 20 3 3 LEU C C 173.996 0.20 1 21 3 3 LEU CA C 52.600 0.200 1 22 3 3 LEU CB C 45.100 0.200 1 23 3 3 LEU N N 125.426 0.20 1 24 4 4 PHE H H 9.390 0.02 1 25 4 4 PHE HA H 5.030 0.020 1 26 4 4 PHE C C 175.512 0.20 1 27 4 4 PHE CA C 55.700 0.200 1 28 4 4 PHE CB C 41.800 0.200 1 29 4 4 PHE N N 122.682 0.20 1 30 5 5 GLU H H 9.190 0.02 1 31 5 5 GLU HA H 4.260 0.020 1 32 5 5 GLU HB2 H 1.910 0.020 2 33 5 5 GLU HB3 H 1.960 0.020 2 34 5 5 GLU C C 175.679 0.20 1 35 5 5 GLU CA C 56.400 0.200 1 36 5 5 GLU CB C 29.400 0.200 1 37 5 5 GLU N N 125.826 0.20 1 38 6 6 CYS H H 8.158 0.02 1 39 6 6 CYS HA H 4.880 0.020 1 40 6 6 CYS HB2 H 3.080 0.020 2 41 6 6 CYS HB3 H 3.280 0.020 2 42 6 6 CYS C C 175.738 0.20 1 43 6 6 CYS CA C 56.100 0.200 1 44 6 6 CYS CB C 28.200 0.200 1 45 6 6 CYS N N 121.540 0.20 1 46 7 7 SER H H 7.734 0.02 1 47 7 7 SER HA H 4.370 0.020 1 48 7 7 SER HB2 H 3.970 0.020 2 49 7 7 SER HB3 H 3.770 0.020 2 50 7 7 SER C C 173.277 0.20 1 51 7 7 SER CA C 58.300 0.200 1 52 7 7 SER CB C 64.300 0.200 1 53 7 7 SER N N 116.299 0.20 1 54 8 8 ASN H H 8.006 0.02 1 55 8 8 ASN HA H 3.780 0.020 1 56 8 8 ASN HB2 H 2.500 0.020 2 57 8 8 ASN HB3 H 1.930 0.020 2 58 8 8 ASN C C 177.812 0.20 1 59 8 8 ASN CA C 55.900 0.200 1 60 8 8 ASN CB C 39.200 0.200 1 61 8 8 ASN N N 127.642 0.20 1 62 9 9 LYS H H 8.350 0.02 1 63 9 9 LYS HA H 4.030 0.020 1 64 9 9 LYS HB2 H 1.800 0.020 2 65 9 9 LYS HB3 H 1.780 0.020 2 66 9 9 LYS HD2 H 1.660 0.020 2 67 9 9 LYS HD3 H 1.710 0.020 2 68 9 9 LYS HE2 H 2.970 0.020 2 69 9 9 LYS HE3 H 3.010 0.020 2 70 9 9 LYS C C 177.932 0.20 1 71 9 9 LYS CA C 59.300 0.200 1 72 9 9 LYS CB C 32.400 0.200 1 73 9 9 LYS CE C 42.100 0.200 1 74 9 9 LYS N N 122.472 0.20 1 75 10 10 THR H H 8.486 0.02 1 76 10 10 THR HA H 4.270 0.020 1 77 10 10 THR HB H 3.860 0.020 1 78 10 10 THR C C 175.241 0.20 1 79 10 10 THR CA C 62.400 0.200 1 80 10 10 THR CB C 69.700 0.200 1 81 10 10 THR N N 109.478 0.20 1 82 11 11 GLY H H 8.014 0.02 1 83 11 11 GLY HA2 H 4.290 0.020 2 84 11 11 GLY HA3 H 3.500 0.020 2 85 11 11 GLY C C 172.717 0.20 1 86 11 11 GLY CA C 44.700 0.200 1 87 11 11 GLY N N 110.146 0.20 1 88 12 12 ARG H H 7.342 0.02 1 89 12 12 ARG HA H 4.440 0.020 1 90 12 12 ARG HB2 H 1.650 0.020 2 91 12 12 ARG HB3 H 1.540 0.020 2 92 12 12 ARG C C 173.660 0.20 1 93 12 12 ARG CA C 53.800 0.200 1 94 12 12 ARG CB C 32.400 0.200 1 95 12 12 ARG CD C 43.300 0.200 1 96 12 12 ARG N N 117.911 0.20 1 97 13 13 PHE H H 8.462 0.02 1 98 13 13 PHE HA H 4.450 0.020 1 99 13 13 PHE HB2 H 3.030 0.020 2 100 13 13 PHE HB3 H 2.710 0.020 2 101 13 13 PHE C C 174.525 0.20 1 102 13 13 PHE CA C 58.700 0.200 1 103 13 13 PHE CB C 38.900 0.200 1 104 13 13 PHE N N 122.082 0.20 1 105 14 14 LEU H H 8.054 0.02 1 106 14 14 LEU HA H 4.150 0.020 1 107 14 14 LEU HB2 H 1.270 0.020 2 108 14 14 LEU HB3 H 1.670 0.020 2 109 14 14 LEU C C 174.071 0.20 1 110 14 14 LEU CA C 54.100 0.200 1 111 14 14 LEU CB C 45.500 0.200 1 112 14 14 LEU N N 129.559 0.20 1 113 15 15 ALA H H 8.190 0.02 1 114 15 15 ALA HA H 4.170 0.020 1 115 15 15 ALA HB H 1.090 0.020 1 116 15 15 ALA C C 176.826 0.20 1 117 15 15 ALA CA C 49.900 0.200 1 118 15 15 ALA CB C 20.300 0.200 1 119 15 15 ALA N N 126.873 0.20 1 120 16 16 THR H H 9.014 0.02 1 121 16 16 THR HA H 4.470 0.020 1 122 16 16 THR HB H 3.960 0.020 1 123 16 16 THR C C 173.449 0.20 1 124 16 16 THR CA C 61.500 0.200 1 125 16 16 THR CB C 70.500 0.200 1 126 16 16 THR N N 120.557 0.20 1 127 17 17 GLU H H 9.118 0.02 1 128 17 17 GLU HA H 3.940 0.020 1 129 17 17 GLU C C 175.703 0.20 1 130 17 17 GLU CA C 56.900 0.200 1 131 17 17 GLU CB C 29.200 0.200 1 132 17 17 GLU N N 129.862 0.20 1 133 18 18 ILE H H 8.686 0.02 1 134 18 18 ILE HA H 4.170 0.020 1 135 18 18 ILE HB H 1.670 0.020 1 136 18 18 ILE C C 175.994 0.20 1 137 18 18 ILE CA C 59.600 0.200 1 138 18 18 ILE CB C 37.300 0.200 1 139 18 18 ILE CG1 C 27.100 0.200 1 140 18 18 ILE CG2 C 17.400 0.200 1 141 18 18 ILE N N 128.992 0.20 1 142 19 19 VAL H H 8.422 0.02 1 143 19 19 VAL HA H 3.920 0.020 1 144 19 19 VAL HB H 1.860 0.020 1 145 19 19 VAL C C 175.611 0.20 1 146 19 19 VAL CA C 62.700 0.200 1 147 19 19 VAL CB C 32.000 0.200 1 148 19 19 VAL N N 127.812 0.20 1 149 20 20 ASP H H 8.894 0.02 1 150 20 20 ASP HA H 4.070 0.020 1 151 20 20 ASP HB2 H 2.560 0.020 2 152 20 20 ASP HB3 H 2.560 0.020 2 153 20 20 ASP C C 175.669 0.20 1 154 20 20 ASP CA C 54.900 0.200 1 155 20 20 ASP CB C 38.500 0.200 1 156 20 20 ASP N N 123.008 0.20 1 157 21 21 PHE H H 6.261 0.02 1 158 21 21 PHE HA H 4.480 0.020 1 159 21 21 PHE HB2 H 2.720 0.020 2 160 21 21 PHE HB3 H 2.750 0.020 2 161 21 21 PHE C C 174.706 0.20 1 162 21 21 PHE CA C 56.200 0.200 1 163 21 21 PHE CB C 41.000 0.200 1 164 21 21 PHE N N 112.724 0.20 1 165 22 22 THR H H 9.422 0.02 1 166 22 22 THR HA H 4.710 0.020 1 167 22 22 THR C C 175.111 0.20 1 168 22 22 THR CA C 60.100 0.200 1 169 22 22 THR N N 112.022 0.20 1 170 23 23 GLN H H 9.470 0.02 1 171 23 23 GLN HA H 3.830 0.020 1 172 23 23 GLN HB2 H 1.460 0.020 2 173 23 23 GLN HB3 H 1.690 0.020 2 174 23 23 GLN C C 176.564 0.20 1 175 23 23 GLN CA C 58.600 0.200 1 176 23 23 GLN CB C 26.900 0.200 1 177 23 23 GLN N N 122.305 0.20 1 178 24 24 ASP H H 7.534 0.02 1 179 24 24 ASP HA H 4.050 0.020 1 180 24 24 ASP HB2 H 2.810 0.020 2 181 24 24 ASP HB3 H 2.440 0.020 2 182 24 24 ASP C C 174.839 0.20 1 183 24 24 ASP CA C 55.700 0.200 1 184 24 24 ASP CB C 40.500 0.200 1 185 24 24 ASP N N 114.251 0.20 1 186 25 25 ASP H H 7.454 0.02 1 187 25 25 ASP HA H 4.370 0.020 1 188 25 25 ASP HB2 H 2.580 0.020 2 189 25 25 ASP HB3 H 2.430 0.020 2 190 25 25 ASP C C 176.087 0.20 1 191 25 25 ASP CA C 54.500 0.200 1 192 25 25 ASP CB C 40.600 0.200 1 193 25 25 ASP N N 116.046 0.20 1 194 26 26 LEU H H 8.014 0.02 1 195 26 26 LEU HA H 4.160 0.020 1 196 26 26 LEU HB2 H 1.830 0.020 2 197 26 26 LEU HB3 H 1.470 0.020 2 198 26 26 LEU C C 176.343 0.20 1 199 26 26 LEU CA C 55.000 0.200 1 200 26 26 LEU CB C 41.300 0.200 1 201 26 26 LEU N N 121.535 0.20 1 202 27 27 ASP H H 8.326 0.02 1 203 27 27 ASP HA H 4.570 0.020 1 204 27 27 ASP HB2 H 4.600 0.020 2 205 27 27 ASP HB3 H 2.490 0.020 2 206 27 27 ASP C C 176.947 0.20 1 207 27 27 ASP CA C 54.000 0.200 1 208 27 27 ASP CB C 43.400 0.200 1 209 27 27 ASP N N 127.804 0.20 1 210 28 28 GLU H H 8.278 0.02 1 211 28 28 GLU HA H 4.050 0.020 1 212 28 28 GLU HB2 H 2.430 0.020 2 213 28 28 GLU HB3 H 1.590 0.020 2 214 28 28 GLU C C 176.141 0.20 1 215 28 28 GLU CA C 54.500 0.200 1 216 28 28 GLU CB C 32.700 0.200 1 217 28 28 GLU N N 123.641 0.20 1 218 29 29 ASN H H 8.022 0.02 1 219 29 29 ASN HA H 4.470 0.020 1 220 29 29 ASN HB2 H 3.000 0.020 2 221 29 29 ASN HB3 H 2.730 0.020 2 222 29 29 ASN C C 174.383 0.20 1 223 29 29 ASN CA C 57.300 0.200 1 224 29 29 ASN CB C 38.300 0.200 1 225 29 29 ASN N N 120.901 0.20 1 226 30 30 ASP H H 8.142 0.02 1 227 30 30 ASP HA H 4.990 0.020 1 228 30 30 ASP HB2 H 2.420 0.020 2 229 30 30 ASP HB3 H 3.770 0.020 2 230 30 30 ASP C C 175.679 0.20 1 231 30 30 ASP CA C 52.300 0.200 1 232 30 30 ASP CB C 41.000 0.200 1 233 30 30 ASP N N 125.016 0.20 1 234 31 31 VAL H H 8.158 0.02 1 235 31 31 VAL HA H 3.940 0.020 1 236 31 31 VAL HB H 1.860 0.020 1 237 31 31 VAL C C 175.675 0.20 1 238 31 31 VAL CA C 62.000 0.200 1 239 31 31 VAL CB C 32.800 0.200 1 240 31 31 VAL N N 121.540 0.20 1 241 32 32 TYR H H 8.294 0.02 1 242 32 32 TYR HA H 5.320 0.020 1 243 32 32 TYR C C 173.449 0.20 1 244 32 32 TYR CA C 56.000 0.200 1 245 32 32 TYR N N 126.116 0.20 1 246 33 33 LEU H H 9.142 0.02 1 247 33 33 LEU HA H 5.220 0.020 1 248 33 33 LEU C C 174.948 0.20 1 249 33 33 LEU CA C 53.300 0.200 1 250 33 33 LEU CB C 45.700 0.200 1 251 33 33 LEU N N 121.235 0.20 1 252 34 34 LEU H H 9.686 0.02 1 253 34 34 LEU HA H 5.090 0.020 1 254 34 34 LEU C C 174.084 0.20 1 255 34 34 LEU CA C 53.200 0.200 1 256 34 34 LEU CB C 44.700 0.200 1 257 34 34 LEU N N 127.452 0.20 1 258 35 35 ASP H H 9.446 0.02 1 259 35 35 ASP HA H 4.930 0.020 1 260 35 35 ASP HB2 H 2.600 0.020 2 261 35 35 ASP HB3 H 2.480 0.020 2 262 35 35 ASP C C 177.009 0.20 1 263 35 35 ASP CA C 52.600 0.200 1 264 35 35 ASP CB C 41.400 0.200 1 265 35 35 ASP N N 126.977 0.20 1 266 36 36 THR H H 8.310 0.02 1 267 36 36 THR HA H 4.170 0.020 1 268 36 36 THR HB H 3.910 0.020 1 269 36 36 THR C C 175.252 0.20 1 270 36 36 THR CA C 60.500 0.200 1 271 36 36 THR CB C 68.000 0.200 1 272 36 36 THR N N 118.735 0.20 1 273 37 37 TRP H H 9.022 0.02 1 274 37 37 TRP HA H 3.850 0.020 1 275 37 37 TRP HB3 H 3.130 0.020 2 276 37 37 TRP C C 177.189 0.20 1 277 37 37 TRP CA C 61.500 0.200 1 278 37 37 TRP CB C 28.800 0.200 1 279 37 37 TRP N N 122.289 0.20 1 280 38 38 ASP H H 8.518 0.02 1 281 38 38 ASP HA H 4.200 0.020 1 282 38 38 ASP HB2 H 2.540 0.020 2 283 38 38 ASP HB3 H 2.660 0.020 2 284 38 38 ASP C C 175.290 0.20 1 285 38 38 ASP CA C 55.400 0.200 1 286 38 38 ASP CB C 41.100 0.200 1 287 38 38 ASP N N 117.370 0.20 1 288 39 39 GLN H H 7.118 0.02 1 289 39 39 GLN HA H 4.280 0.020 1 290 39 39 GLN HB2 H 1.870 0.020 2 291 39 39 GLN HB3 H 1.430 0.020 2 292 39 39 GLN C C 173.099 0.20 1 293 39 39 GLN CA C 54.500 0.200 1 294 39 39 GLN CB C 28.900 0.200 1 295 39 39 GLN N N 111.522 0.20 1 296 40 40 ILE H H 8.422 0.02 1 297 40 40 ILE HA H 4.730 0.020 1 298 40 40 ILE HB H 1.740 0.020 1 299 40 40 ILE C C 174.406 0.20 1 300 40 40 ILE CA C 58.900 0.200 1 301 40 40 ILE CB C 38.900 0.200 1 302 40 40 ILE CG1 C 27.100 0.200 1 303 40 40 ILE CG2 C 17.400 0.200 1 304 40 40 ILE N N 121.103 0.20 1 305 41 41 PHE H H 9.222 0.02 1 306 41 41 PHE HA H 5.590 0.020 1 307 41 41 PHE HB3 H 1.140 0.020 2 308 41 41 PHE C C 174.537 0.20 1 309 41 41 PHE CA C 55.900 0.200 1 310 41 41 PHE CB C 42.200 0.200 1 311 41 41 PHE N N 123.856 0.20 1 312 42 42 PHE H H 9.358 0.02 1 313 42 42 PHE HA H 5.430 0.020 1 314 42 42 PHE HB2 H 3.110 0.020 2 315 42 42 PHE HB3 H 2.300 0.020 2 316 42 42 PHE C C 173.021 0.20 1 317 42 42 PHE CA C 56.300 0.200 1 318 42 42 PHE CB C 42.300 0.200 1 319 42 42 PHE N N 127.400 0.20 1 320 43 43 TRP H H 9.646 0.02 1 321 43 43 TRP HA H 4.020 0.020 1 322 43 43 TRP HB2 H 3.660 0.020 2 323 43 43 TRP C C 174.538 0.20 1 324 43 43 TRP CA C 61.600 0.200 1 325 43 43 TRP CB C 38.200 0.200 1 326 43 43 TRP N N 129.616 0.20 1 327 44 44 ILE H H 7.838 0.02 1 328 44 44 ILE HA H 4.000 0.020 1 329 44 44 ILE HB H 2.520 0.020 1 330 44 44 ILE C C 175.738 0.20 1 331 44 44 ILE CA C 57.600 0.200 1 332 44 44 ILE CB C 39.100 0.200 1 333 44 44 ILE CG1 C 27.100 0.200 1 334 44 44 ILE CG2 C 17.400 0.200 1 335 44 44 ILE N N 121.402 0.20 1 336 45 45 GLY H H 7.742 0.02 1 337 45 45 GLY HA2 H 3.890 0.020 2 338 45 45 GLY HA3 H 3.770 0.020 2 339 45 45 GLY C C 175.519 0.20 1 340 45 45 GLY CA C 46.500 0.200 1 341 45 45 GLY N N 114.403 0.20 1 342 46 46 LYS H H 8.942 0.02 1 343 46 46 LYS HA H 3.920 0.020 1 344 46 46 LYS HB2 H 1.640 0.020 2 345 46 46 LYS HB3 H 1.460 0.020 2 346 46 46 LYS HD2 H 1.660 0.020 2 347 46 46 LYS HD3 H 1.710 0.020 2 348 46 46 LYS HE2 H 2.970 0.020 2 349 46 46 LYS HE3 H 3.010 0.020 2 350 46 46 LYS C C 177.790 0.20 1 351 46 46 LYS CA C 58.700 0.200 1 352 46 46 LYS CB C 32.200 0.200 1 353 46 46 LYS CE C 42.100 0.200 1 354 46 46 LYS N N 123.585 0.20 1 355 47 47 GLY H H 8.670 0.02 1 356 47 47 GLY HA2 H 4.240 0.020 2 357 47 47 GLY HA3 H 3.570 0.020 2 358 47 47 GLY C C 174.298 0.20 1 359 47 47 GLY CA C 44.300 0.200 1 360 47 47 GLY N N 107.819 0.20 1 361 48 48 ALA H H 7.230 0.02 1 362 48 48 ALA HA H 3.850 0.020 1 363 48 48 ALA HB H 1.080 0.020 1 364 48 48 ALA C C 177.189 0.20 1 365 48 48 ALA CA C 52.100 0.200 1 366 48 48 ALA CB C 19.000 0.200 1 367 48 48 ALA N N 123.965 0.20 1 368 49 49 ASN H H 8.526 0.02 1 369 49 49 ASN HA H 4.240 0.020 1 370 49 49 ASN HB2 H 1.760 0.020 2 371 49 49 ASN HB3 H 2.550 0.020 2 372 49 49 ASN C C 175.797 0.20 1 373 49 49 ASN CA C 54.200 0.200 1 374 49 49 ASN CB C 41.100 0.200 1 375 49 49 ASN N N 119.667 0.20 1 376 50 50 GLU H H 7.814 0.02 1 377 50 50 GLU HA H 3.780 0.020 1 378 50 50 GLU HB2 H 2.500 0.020 2 379 50 50 GLU HB3 H 1.930 0.020 2 380 50 50 GLU C C 178.128 0.20 1 381 50 50 GLU CA C 59.600 0.200 1 382 50 50 GLU CB C 29.300 0.200 1 383 50 50 GLU N N 112.272 0.20 1 384 51 51 SER H H 8.342 0.02 1 385 51 51 SER HA H 4.240 0.020 1 386 51 51 SER HB2 H 3.780 0.020 2 387 51 51 SER HB3 H 4.370 0.020 2 388 51 51 SER C C 177.874 0.20 1 389 51 51 SER CA C 61.100 0.200 1 390 51 51 SER CB C 60.900 0.200 1 391 51 51 SER N N 113.952 0.20 1 392 52 52 GLU H H 7.806 0.02 1 393 52 52 GLU HA H 4.160 0.020 1 394 52 52 GLU C C 178.827 0.20 1 395 52 52 GLU CA C 57.900 0.200 1 396 52 52 GLU CB C 29.300 0.200 1 397 52 52 GLU N N 119.930 0.20 1 398 53 53 LYS H H 7.670 0.02 1 399 53 53 LYS HA H 3.770 0.020 1 400 53 53 LYS HB2 H 1.820 0.020 2 401 53 53 LYS HB3 H 1.800 0.020 2 402 53 53 LYS HD2 H 1.660 0.020 2 403 53 53 LYS HD3 H 1.710 0.020 2 404 53 53 LYS HE2 H 2.970 0.020 2 405 53 53 LYS HE3 H 3.010 0.020 2 406 53 53 LYS C C 178.802 0.20 1 407 53 53 LYS CA C 60.000 0.200 1 408 53 53 LYS CB C 32.200 0.200 1 409 53 53 LYS CE C 42.100 0.200 1 410 53 53 LYS N N 118.112 0.20 1 411 54 54 GLU H H 7.934 0.02 1 412 54 54 GLU HA H 4.240 0.020 1 413 54 54 GLU HB2 H 1.940 0.020 2 414 54 54 GLU HB3 H 1.940 0.020 2 415 54 54 GLU C C 177.733 0.20 1 416 54 54 GLU CA C 58.200 0.200 1 417 54 54 GLU CB C 29.300 0.200 1 418 54 54 GLU N N 117.700 0.20 1 419 55 55 ALA H H 7.238 0.02 1 420 55 55 ALA CA C 52.200 0.200 1 421 55 55 ALA CB C 17.200 0.200 1 422 55 55 ALA N N 120.395 0.20 1 423 56 56 ALA HA H 3.250 0.020 1 424 56 56 ALA HB H 1.050 0.020 1 425 56 56 ALA C C 177.526 0.20 1 426 56 56 ALA CA C 55.600 0.200 1 427 56 56 ALA CB C 19.600 0.200 1 428 57 57 ALA H H 7.990 0.02 1 429 57 57 ALA HA H 3.660 0.020 1 430 57 57 ALA HB H 1.220 0.020 1 431 57 57 ALA C C 180.072 0.20 1 432 57 57 ALA CA C 55.200 0.200 1 433 57 57 ALA CB C 17.400 0.200 1 434 57 57 ALA N N 117.753 0.20 1 435 58 58 GLU H H 7.582 0.02 1 436 58 58 GLU HA H 3.850 0.020 1 437 58 58 GLU HB2 H 1.910 0.020 2 438 58 58 GLU HB3 H 1.870 0.020 2 439 58 58 GLU C C 179.225 0.20 1 440 58 58 GLU CA C 59.600 0.200 1 441 58 58 GLU CB C 28.900 0.200 1 442 58 58 GLU N N 118.444 0.20 1 443 59 59 THR H H 8.422 0.02 1 444 59 59 THR HA H 3.610 0.020 1 445 59 59 THR HB H 3.980 0.020 1 446 59 59 THR C C 175.781 0.20 1 447 59 59 THR CA C 66.200 0.200 1 448 59 59 THR CB C 67.600 0.200 1 449 59 59 THR N N 119.842 0.20 1 450 60 60 ALA H H 7.966 0.02 1 451 60 60 ALA HA H 3.720 0.020 1 452 60 60 ALA HB H 1.220 0.020 1 453 60 60 ALA C C 178.583 0.20 1 454 60 60 ALA CA C 55.200 0.200 1 455 60 60 ALA CB C 18.100 0.200 1 456 60 60 ALA N N 122.454 0.20 1 457 61 61 GLN H H 7.598 0.02 1 458 61 61 GLN HA H 3.760 0.020 1 459 61 61 GLN HB2 H 1.970 0.020 2 460 61 61 GLN HB3 H 1.990 0.020 2 461 61 61 GLN C C 178.101 0.20 1 462 61 61 GLN CA C 58.900 0.200 1 463 61 61 GLN CB C 28.100 0.200 1 464 61 61 GLN N N 115.462 0.20 1 465 62 62 GLU H H 7.910 0.02 1 466 62 62 GLU HA H 4.150 0.020 1 467 62 62 GLU HB2 H 1.190 0.020 2 468 62 62 GLU HB3 H 1.950 0.020 2 469 62 62 GLU C C 174.071 0.20 1 470 62 62 GLU CA C 54.100 0.200 1 471 62 62 GLU CB C 30.300 0.200 1 472 62 62 GLU N N 120.883 0.20 1 473 63 63 TYR H H 8.182 0.02 1 474 63 63 TYR HA H 3.780 0.020 1 475 63 63 TYR HB2 H 2.480 0.020 2 476 63 63 TYR HB3 H 2.550 0.020 2 477 63 63 TYR C C 177.874 0.20 1 478 63 63 TYR CA C 61.100 0.200 1 479 63 63 TYR CB C 39.500 0.200 1 480 63 63 TYR N N 118.888 0.20 1 481 64 64 LEU H H 7.806 0.02 1 482 64 64 LEU HA H 4.450 0.020 1 483 64 64 LEU HB2 H 1.260 0.020 2 484 64 64 LEU HB3 H 1.790 0.020 2 485 64 64 LEU C C 178.536 0.20 1 486 64 64 LEU CA C 57.900 0.200 1 487 64 64 LEU CB C 38.900 0.200 1 488 64 64 LEU N N 119.930 0.20 1 489 65 65 ARG H H 8.054 0.02 1 490 65 65 ARG HA H 3.830 0.020 1 491 65 65 ARG HB2 H 1.690 0.020 2 492 65 65 ARG HB3 H 1.690 0.020 2 493 65 65 ARG C C 177.436 0.20 1 494 65 65 ARG CA C 58.600 0.200 1 495 65 65 ARG CB C 30.400 0.200 1 496 65 65 ARG CD C 43.300 0.200 1 497 65 65 ARG N N 117.322 0.20 1 498 66 66 SER H H 7.550 0.02 1 499 66 66 SER HA H 4.200 0.020 1 500 66 66 SER HB2 H 3.760 0.020 2 501 66 66 SER HB3 H 3.780 0.020 2 502 66 66 SER C C 173.652 0.20 1 503 66 66 SER CA C 58.900 0.200 1 504 66 66 SER CB C 63.800 0.200 1 505 66 66 SER N N 111.783 0.20 1 506 67 67 HIS H H 7.134 0.02 1 507 67 67 HIS CA C 55.700 0.200 1 508 67 67 HIS CB C 29.200 0.200 1 509 67 67 HIS N N 124.135 0.20 1 510 68 68 PRO HA H 3.760 0.020 1 511 68 68 PRO HB2 H 2.450 0.020 2 512 68 68 PRO HB3 H 1.650 0.020 2 513 68 68 PRO HG3 H 2.010 0.020 2 514 68 68 PRO C C 178.101 0.20 1 515 68 68 PRO CA C 58.900 0.200 1 516 68 68 PRO CB C 29.900 0.200 1 517 69 69 GLY H H 7.926 0.02 1 518 69 69 GLY HA2 H 3.910 0.020 2 519 69 69 GLY HA3 H 3.910 0.020 2 520 69 69 GLY C C 176.641 0.20 1 521 69 69 GLY CA C 45.000 0.200 1 522 69 69 GLY N N 115.697 0.20 1 523 70 70 SER H H 8.030 0.02 1 524 70 70 SER HA H 4.370 0.020 1 525 70 70 SER HB2 H 1.900 0.020 2 526 70 70 SER HB3 H 3.770 0.020 2 527 70 70 SER C C 173.277 0.20 1 528 70 70 SER CA C 58.300 0.200 1 529 70 70 SER CB C 64.300 0.200 1 530 70 70 SER N N 115.440 0.20 1 531 71 71 ARG H H 8.006 0.02 1 532 71 71 ARG HA H 4.050 0.020 1 533 71 71 ARG HB2 H 1.810 0.020 2 534 71 71 ARG HB3 H 1.830 0.020 2 535 71 71 ARG C C 175.849 0.20 1 536 71 71 ARG CA C 53.900 0.200 1 537 71 71 ARG CB C 30.900 0.200 1 538 71 71 ARG CD C 43.300 0.200 1 539 71 71 ARG N N 127.642 0.20 1 540 72 72 ASP H H 8.182 0.02 1 541 72 72 ASP HA H 4.370 0.020 1 542 72 72 ASP HB2 H 2.440 0.020 2 543 72 72 ASP HB3 H 2.580 0.020 2 544 72 72 ASP C C 176.087 0.20 1 545 72 72 ASP CA C 54.500 0.200 1 546 72 72 ASP CB C 40.900 0.200 1 547 72 72 ASP N N 120.975 0.20 1 548 73 73 LEU H H 8.014 0.02 1 549 73 73 LEU HA H 4.160 0.020 1 550 73 73 LEU HB2 H 1.470 0.020 2 551 73 73 LEU HB3 H 1.470 0.020 2 552 73 73 LEU C C 177.020 0.20 1 553 73 73 LEU CA C 55.000 0.200 1 554 73 73 LEU CB C 42.000 0.200 1 555 73 73 LEU N N 121.535 0.20 1 556 74 74 ASP H H 8.134 0.02 1 557 74 74 ASP HA H 4.480 0.020 1 558 74 74 ASP HB2 H 2.550 0.020 2 559 74 74 ASP HB3 H 2.480 0.020 2 560 74 74 ASP C C 175.797 0.20 1 561 74 74 ASP CA C 54.200 0.200 1 562 74 74 ASP CB C 41.000 0.200 1 563 74 74 ASP N N 120.525 0.20 1 564 75 75 THR H H 7.814 0.02 1 565 75 75 THR CA C 59.700 0.200 1 566 75 75 THR CB C 69.600 0.200 1 567 75 75 THR N N 116.656 0.20 1 568 76 76 PRO HA H 4.020 0.020 1 569 76 76 PRO HB2 H 1.570 0.020 2 570 76 76 PRO HB3 H 2.090 0.020 2 571 76 76 PRO HG3 H 2.010 0.020 2 572 76 76 PRO C C 174.538 0.20 1 573 76 76 PRO CA C 63.500 0.200 1 574 76 76 PRO CB C 32.600 0.200 1 575 77 77 ILE H H 7.838 0.02 1 576 77 77 ILE HA H 4.670 0.020 1 577 77 77 ILE C C 176.132 0.20 1 578 77 77 ILE CA C 59.100 0.200 1 579 77 77 ILE CB C 39.000 0.200 1 580 77 77 ILE CG1 C 27.100 0.200 1 581 77 77 ILE CG2 C 17.400 0.200 1 582 77 77 ILE N N 121.402 0.20 1 583 78 78 ILE H H 8.910 0.02 1 584 78 78 ILE HA H 4.130 0.020 1 585 78 78 ILE HB H 1.460 0.020 1 586 78 78 ILE C C 175.084 0.20 1 587 78 78 ILE CA C 59.900 0.200 1 588 78 78 ILE CB C 39.000 0.200 1 589 78 78 ILE CG1 C 27.100 0.200 1 590 78 78 ILE CG2 C 17.400 0.200 1 591 78 78 ILE N N 130.292 0.20 1 592 79 79 VAL H H 8.670 0.02 1 593 79 79 VAL HA H 4.570 0.020 1 594 79 79 VAL HB H 1.850 0.020 1 595 79 79 VAL C C 175.907 0.20 1 596 79 79 VAL CA C 63.200 0.200 1 597 79 79 VAL CB C 31.700 0.200 1 598 79 79 VAL N N 129.237 0.20 1 599 80 80 VAL H H 9.598 0.02 1 600 80 80 VAL HA H 4.340 0.020 1 601 80 80 VAL HB H 1.810 0.020 1 602 80 80 VAL C C 172.823 0.20 1 603 80 80 VAL CA C 59.400 0.200 1 604 80 80 VAL CB C 32.600 0.200 1 605 80 80 VAL N N 128.354 0.20 1 606 81 81 LYS H H 8.198 0.02 1 607 81 81 LYS HA H 4.480 0.020 1 608 81 81 LYS HB2 H 1.970 0.020 2 609 81 81 LYS HB3 H 1.970 0.020 2 610 81 81 LYS HD2 H 1.660 0.020 2 611 81 81 LYS HD3 H 1.710 0.020 2 612 81 81 LYS HE2 H 2.970 0.020 2 613 81 81 LYS HE3 H 3.010 0.020 2 614 81 81 LYS C C 178.101 0.20 1 615 81 81 LYS CA C 54.400 0.200 1 616 81 81 LYS CB C 34.300 0.200 1 617 81 81 LYS CE C 42.100 0.200 1 618 81 81 LYS N N 123.077 0.20 1 619 82 82 GLN H H 7.910 0.02 1 620 82 82 GLN HA H 4.170 0.020 1 621 82 82 GLN HB2 H 1.880 0.020 2 622 82 82 GLN HB3 H 1.800 0.020 2 623 82 82 GLN C C 177.068 0.20 1 624 82 82 GLN CA C 56.200 0.200 1 625 82 82 GLN CB C 29.400 0.200 1 626 82 82 GLN N N 121.436 0.20 1 627 83 83 GLY H H 8.382 0.02 1 628 83 83 GLY HA2 H 4.120 0.020 2 629 83 83 GLY HA3 H 3.760 0.020 2 630 83 83 GLY C C 173.348 0.20 1 631 83 83 GLY CA C 45.000 0.200 1 632 83 83 GLY N N 110.688 0.20 1 633 84 84 PHE H H 7.910 0.02 1 634 84 84 PHE HA H 4.490 0.020 1 635 84 84 PHE HB2 H 2.890 0.020 2 636 84 84 PHE HB3 H 2.760 0.020 2 637 84 84 PHE C C 175.035 0.20 1 638 84 84 PHE CA C 57.300 0.200 1 639 84 84 PHE CB C 42.200 0.200 1 640 84 84 PHE N N 119.493 0.20 1 641 85 85 GLU H H 8.142 0.02 1 642 85 85 GLU CA C 59.000 0.200 1 643 85 85 GLU CB C 29.700 0.200 1 644 85 85 GLU N N 124.672 0.20 1 645 87 87 PRO HA H 4.550 0.020 1 646 87 87 PRO HB2 H 2.140 0.020 2 647 87 87 PRO HB3 H 1.810 0.020 2 648 87 87 PRO HG3 H 2.010 0.020 2 649 87 87 PRO C C 178.284 0.20 1 650 87 87 PRO CA C 64.100 0.200 1 651 87 87 PRO CB C 31.100 0.200 1 652 88 88 THR H H 7.110 0.02 1 653 88 88 THR HA H 3.860 0.020 1 654 88 88 THR HB H 4.370 0.020 1 655 88 88 THR C C 174.182 0.20 1 656 88 88 THR CA C 62.900 0.200 1 657 88 88 THR CB C 68.000 0.200 1 658 88 88 THR N N 106.959 0.20 1 659 89 89 PHE H H 7.198 0.02 1 660 89 89 PHE HA H 3.630 0.020 1 661 89 89 PHE HB2 H 2.180 0.020 2 662 89 89 PHE HB3 H 4.050 0.020 2 663 89 89 PHE C C 175.468 0.20 1 664 89 89 PHE CA C 59.800 0.200 1 665 89 89 PHE CB C 40.700 0.200 1 666 89 89 PHE N N 118.766 0.20 1 667 90 90 THR H H 7.446 0.02 1 668 90 90 THR HA H 2.930 0.020 1 669 90 90 THR HB H 3.780 0.020 1 670 90 90 THR C C 177.260 0.20 1 671 90 90 THR CA C 64.600 0.200 1 672 90 90 THR CB C 67.900 0.200 1 673 90 90 THR N N 107.050 0.20 1 674 91 91 GLY H H 7.646 0.02 1 675 91 91 GLY HA2 H 3.410 0.020 2 676 91 91 GLY HA3 H 3.720 0.020 2 677 91 91 GLY C C 174.422 0.20 1 678 91 91 GLY CA C 46.000 0.200 1 679 91 91 GLY N N 106.738 0.20 1 680 92 92 TRP H H 6.790 0.02 1 681 92 92 TRP HA H 4.400 0.020 1 682 92 92 TRP HB2 H 3.270 0.020 2 683 92 92 TRP HB3 H 3.080 0.020 2 684 92 92 TRP C C 174.209 0.20 1 685 92 92 TRP CA C 56.900 0.200 1 686 92 92 TRP CB C 29.400 0.200 1 687 92 92 TRP N N 117.500 0.20 1 688 93 93 PHE H H 7.750 0.02 1 689 93 93 PHE HA H 4.350 0.020 1 690 93 93 PHE HB2 H 3.080 0.020 2 691 93 93 PHE HB3 H 3.100 0.020 2 692 93 93 PHE C C 175.953 0.20 1 693 93 93 PHE CA C 56.700 0.200 1 694 93 93 PHE CB C 40.300 0.200 1 695 93 93 PHE N N 119.092 0.20 1 696 94 94 MET H H 8.654 0.02 1 697 94 94 MET HA H 4.000 0.020 1 698 94 94 MET HB2 H 2.520 0.020 2 699 94 94 MET HB3 H 1.950 0.020 2 700 94 94 MET C C 175.738 0.20 1 701 94 94 MET CA C 57.600 0.200 1 702 94 94 MET CB C 32.000 0.200 1 703 94 94 MET N N 121.554 0.20 1 704 95 95 ALA H H 7.750 0.02 1 705 95 95 ALA HA H 4.290 0.020 1 706 95 95 ALA HB H 1.190 0.020 1 707 95 95 ALA C C 175.441 0.20 1 708 95 95 ALA CA C 51.300 0.200 1 709 95 95 ALA CB C 20.700 0.200 1 710 95 95 ALA N N 119.777 0.20 1 711 96 96 TRP H H 8.254 0.02 1 712 96 96 TRP HA H 4.270 0.020 1 713 96 96 TRP C C 175.488 0.20 1 714 96 96 TRP CA C 57.700 0.200 1 715 96 96 TRP CB C 30.400 0.200 1 716 96 96 TRP N N 120.813 0.20 1 717 97 97 ASP H H 8.958 0.02 1 718 97 97 ASP CA C 53.700 0.200 1 719 97 97 ASP CB C 39.600 0.200 1 720 97 97 ASP N N 117.140 0.20 1 721 98 98 PRO HA H 4.290 0.020 1 722 98 98 PRO HB2 H 2.270 0.020 2 723 98 98 PRO HB3 H 1.950 0.020 2 724 98 98 PRO C C 174.071 0.20 1 725 98 98 PRO CA C 63.100 0.200 1 726 98 98 PRO CB C 32.400 0.200 1 727 99 99 LEU H H 8.182 0.02 1 728 99 99 LEU HA H 4.290 0.020 1 729 99 99 LEU C C 177.519 0.20 1 730 99 99 LEU CA C 54.400 0.200 1 731 99 99 LEU CB C 40.500 0.200 1 732 99 99 LEU N N 118.888 0.20 1 733 100 100 CYS H H 6.862 0.02 1 734 100 100 CYS HA H 3.640 0.020 1 735 100 100 CYS HB3 H 3.780 0.020 2 736 100 100 CYS C C 174.685 0.20 1 737 100 100 CYS CA C 60.800 0.200 1 738 100 100 CYS CB C 27.400 0.200 1 739 100 100 CYS N N 118.788 0.20 1 740 101 101 TRP H H 7.662 0.02 1 741 101 101 TRP HA H 4.620 0.020 1 742 101 101 TRP HB2 H 3.270 0.020 2 743 101 101 TRP HB3 H 3.080 0.020 2 744 101 101 TRP C C 176.478 0.20 1 745 101 101 TRP CA C 54.400 0.200 1 746 101 101 TRP CB C 28.200 0.200 1 747 101 101 TRP N N 117.558 0.20 1 748 102 102 SER H H 7.734 0.02 1 749 102 102 SER HA H 4.290 0.020 1 750 102 102 SER HB2 H 3.630 0.020 2 751 102 102 SER HB3 H 3.770 0.020 2 752 102 102 SER C C 174.303 0.20 1 753 102 102 SER CA C 58.900 0.200 1 754 102 102 SER CB C 63.700 0.200 1 755 102 102 SER N N 115.626 0.20 1 756 103 103 ASP H H 8.254 0.02 1 757 103 103 ASP HA H 4.480 0.020 1 758 103 103 ASP HB2 H 2.530 0.020 2 759 103 103 ASP HB3 H 2.480 0.020 2 760 103 103 ASP CA C 54.400 0.200 1 761 103 103 ASP CB C 40.600 0.200 1 762 103 103 ASP N N 121.936 0.20 1 763 104 104 ARG H H 7.910 0.02 1 764 104 104 ARG HA H 4.140 0.020 1 765 104 104 ARG HB2 H 1.710 0.020 2 766 104 104 ARG HB3 H 1.630 0.020 2 767 104 104 ARG C C 176.177 0.20 1 768 104 104 ARG CA C 56.000 0.200 1 769 104 104 ARG CB C 30.300 0.200 1 770 104 104 ARG CD C 43.300 0.200 1 771 104 104 ARG N N 120.567 0.20 1 772 105 105 LYS H H 8.094 0.02 1 773 105 105 LYS HA H 4.160 0.020 1 774 105 105 LYS HB2 H 1.590 0.020 2 775 105 105 LYS HB3 H 1.710 0.020 2 776 105 105 LYS HD3 H 1.690 0.020 2 777 105 105 LYS HE2 H 2.970 0.020 2 778 105 105 LYS HE3 H 3.010 0.020 2 779 105 105 LYS C C 176.141 0.20 1 780 105 105 LYS CA C 56.100 0.200 1 781 105 105 LYS CB C 32.800 0.200 1 782 105 105 LYS CE C 42.100 0.200 1 783 105 105 LYS N N 121.805 0.20 1 784 106 106 SER H H 8.030 0.02 1 785 106 106 SER HA H 4.290 0.020 1 786 106 106 SER HB2 H 3.510 0.020 2 787 106 106 SER HB3 H 3.660 0.020 2 788 106 106 SER C C 172.841 0.20 1 789 106 106 SER CA C 57.900 0.200 1 790 106 106 SER CB C 63.800 0.200 1 791 106 106 SER N N 116.792 0.20 1 792 107 107 TYR H H 7.566 0.02 1 793 107 107 TYR N N 113.688 0.20 1 stop_ save_