data_6877 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignments of the Human Papillomavirus type 16 E2C DNA-bound form ; _BMRB_accession_number 6877 _BMRB_flat_file_name bmr6877.str _Entry_type new _Submission_date 2005-10-26 _Accession_date 2005-10-26 _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 Eliseo Tommaso . . 2 Nadra Alejandro D. . 3 Paci Maurizio . . 4 'de Prat-Gay' Gonzalo . . 5 Cicero Daniel O. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 267 "13C chemical shifts" 245 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-14 update BMRB 'update DNA residue label to two-letter code' 2007-01-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and Thermodynamic Basis for the Enhanced Transcriptional Control by the Human Papillomavirus Strain-16 E2 Protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16716065 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cicero Daniel O. . 2 Nadra Alejandro D. . 3 Eliseo Tommaso . . 4 Dellarole Mariano . . 5 Paci Maurizio . . 6 'de Prat-Gay' Gonzalo . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6551 _Page_last 6560 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HPV-16 E2C-DNA complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HPV E2C chain A' $HPV_E2C 'HPV E2C chain B' $HPV_E2C 'site 35 strand A' $site35 'site 35 strand B' $site35 stop_ _System_molecular_weight 30000 _System_physical_state native _System_oligomer_state 'protein-DNA complex' _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'HPV E2C chain A' 1 'HPV E2C chain B' 2 'site 35 strand A' 2 'site 35 strand B' stop_ loop_ _Biological_function 'transcription factor' stop_ _Database_query_date . _Details 'E2C from Human Papillomavirus type 16 complexed to site35 DNA target' save_ ######################## # Monomeric polymers # ######################## save_HPV_E2C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'HPV E2C' _Molecular_mass 9366 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; MTPIVHLKGDANTLKCLRYR FKKHCTLYTAVSSTWHWTGH NVKHKSAIVTLTYDSEWQRD QFLSQVKIPKTITVSTGFMS I ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 283 MET 2 284 THR 3 285 PRO 4 286 ILE 5 287 VAL 6 288 HIS 7 289 LEU 8 290 LYS 9 291 GLY 10 292 ASP 11 293 ALA 12 294 ASN 13 295 THR 14 296 LEU 15 297 LYS 16 298 CYS 17 299 LEU 18 300 ARG 19 301 TYR 20 302 ARG 21 303 PHE 22 304 LYS 23 305 LYS 24 306 HIS 25 307 CYS 26 308 THR 27 309 LEU 28 310 TYR 29 311 THR 30 312 ALA 31 313 VAL 32 314 SER 33 315 SER 34 316 THR 35 317 TRP 36 318 HIS 37 319 TRP 38 320 THR 39 321 GLY 40 322 HIS 41 323 ASN 42 324 VAL 43 325 LYS 44 326 HIS 45 327 LYS 46 328 SER 47 329 ALA 48 330 ILE 49 331 VAL 50 332 THR 51 333 LEU 52 334 THR 53 335 TYR 54 336 ASP 55 337 SER 56 338 GLU 57 339 TRP 58 340 GLN 59 341 ARG 60 342 ASP 61 343 GLN 62 344 PHE 63 345 LEU 64 346 SER 65 347 GLN 66 348 VAL 67 349 LYS 68 350 ILE 69 351 PRO 70 352 LYS 71 353 THR 72 354 ILE 73 355 THR 74 356 VAL 75 357 SER 76 358 THR 77 359 GLY 78 360 PHE 79 361 MET 80 362 SER 81 363 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 5952 E2C_HPV-16 100.00 81 100.00 100.00 3.79e-52 PDB 1BY9 "Crystal Structure Of The E2 Dna-Binding Domain From Human Papillomavirus Type-16: Implications For Its Dna Binding- Site Select" 98.77 81 100.00 100.00 2.72e-51 PDB 1R8P "Hpv-16 E2c Solution Structure" 100.00 81 100.00 100.00 3.79e-52 PDB 1ZZF "The Dna-Bound Solution Structure Of Hpv-16 E2 Dna-Binding Domain" 100.00 81 100.00 100.00 3.79e-52 PDB 2Q79 "Crystal Structure Of Single Chain E2c From Hpv16 With A 12aa Linker For Monomerization" 98.77 93 100.00 100.00 1.14e-51 PDB 3MI7 "An Enhanced Repressor Of Human Papillomavirus E2 Protein" 98.77 85 97.50 97.50 1.54e-49 DBJ BAN63221 "E2 protein [Human papillomavirus type 16]" 98.77 365 98.75 98.75 4.64e-48 DBJ BAN63229 "E2 protein [Human papillomavirus type 16]" 98.77 365 98.75 98.75 4.64e-48 DBJ BAN63253 "E2 protein [Human papillomavirus type 16]" 98.77 365 97.50 98.75 2.03e-47 DBJ BAN63261 "E2 protein [Human papillomavirus type 16]" 98.77 365 97.50 98.75 1.73e-47 DBJ BAN63269 "E2 protein [Human papillomavirus type 16]" 98.77 365 97.50 98.75 2.10e-47 GB AAA46941 "regulatory protein [Human papillomavirus type 16]" 98.77 365 100.00 100.00 9.14e-49 GB AAD03824 "regulatory protein E2 [Human papillomavirus type 16]" 98.77 365 100.00 100.00 9.14e-49 GB AAD03825 "regulatory protein E2 [Human papillomavirus type 16]" 98.77 365 100.00 100.00 8.13e-49 GB AAD03826 "regulatory protein E2 [Human papillomavirus type 16]" 98.77 365 100.00 100.00 8.13e-49 GB AAD03827 "regulatory protein E2 [Human papillomavirus type 16]" 98.77 365 98.75 98.75 4.59e-48 REF NP_041328 "regulatory protein [Human papillomavirus type 16]" 98.77 365 100.00 100.00 9.14e-49 SP P03120 "RecName: Full=Regulatory protein E2 [Human papillomavirus type 16]" 98.77 365 100.00 100.00 9.14e-49 stop_ save_ save_site35 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'site35 DNA' _Molecular_mass 5500 _Mol_thiol_state 'not present' _Details 'double stranded DNA' _Residue_count 18 _Mol_residue_sequence GTAACCGAAATCGGTTGA loop_ _Residue_seq_code _Residue_label 1 DG 2 DT 3 DA 4 DA 5 DC 6 DC 7 DG 8 DA 9 DA 10 DA 11 DT 12 DC 13 DG 14 DG 15 DT 16 DT 17 DG 18 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HPV_E2C 'Human Papillomavirus type 16' 10566 Viruses . Papillomavirus 'Human Papillomavirus' $site35 'Human Papillomavirus type 16' 10566 Viruses . Papillomavirus 'Human Papillomavirus' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $HPV_E2C 'recombinant technology' 'E. Coli' . . JM109 plasmid ptz18 $site35 'chemical synthesis' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '5%c D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HPV_E2C 0.6 mM [U-15N] $site35 0.7 mM none NaCl 250 mM . MgCl2 5 mM . 'Sodium Phosphate' 10 mM . 'Sodium Acetate' 50 mM . DTT 5 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HPV_E2C 0.6 mM '[U-15N; U-13C]' $site35 0.7 mM none 'Sodium Chloride' 250 mM . 'Magnesium Chloride' 5 mM . 'Sodium Phosphate' 10 mM . 'Sodium Acetate' 50 mM . DTT 5 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'Data processing' stop_ _Details ; Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J., & Bax, A. (1995). NMRPipe: a multidimensional spectral processing system based on UNIX pipes. J. Biomol. NMR 6, 277-293 ; save_ save_software_2 _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Task 'Data analysis' stop_ _Details ; Johnson, B.A. and Blevins, R.A.(1994) NMRView: A computer program for the visualization and analysis of NMR Data. J. Biomol. NMR 4, 603-614 ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_700MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label $sample_2 save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_2 save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_2 save_ save_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_2 save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_2 save_ save_15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _Sample_label $sample_2 save_ save_13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY' _Sample_label $sample_1 save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.6 0.1 pH temperature 318 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 $software_2 stop_ loop_ _Experiment_label '1H15N HSQC' HNCO HNCA HN(CO)CA CBCA(CO)NH '15N NOESY' '13C NOESY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'HPV E2C chain A' _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 2 2 THR H H 8.958 0.005 1 2 2 2 THR HA H 5.068 0.005 1 3 2 2 THR HB H 4.430 0.005 1 4 2 2 THR CA C 58.560 0.08 1 5 2 2 THR CB C 69.770 0.08 1 6 2 2 THR N N 121.510 0.08 1 7 3 3 PRO HA H 4.590 0.005 1 8 3 3 PRO HG2 H 1.920 0.005 2 9 3 3 PRO HG3 H 2.060 0.005 2 10 3 3 PRO HD2 H 4.370 0.005 2 11 3 3 PRO C C 173.790 0.08 1 12 3 3 PRO CA C 60.620 0.08 1 13 3 3 PRO CG C 25.250 0.08 1 14 3 3 PRO CD C 48.960 0.08 1 15 4 4 ILE H H 8.340 0.005 1 16 4 4 ILE HA H 5.970 0.005 1 17 4 4 ILE HG2 H 1.070 0.005 1 18 4 4 ILE HD1 H 0.547 0.005 1 19 4 4 ILE C C 175.290 0.08 1 20 4 4 ILE CA C 56.580 0.08 1 21 4 4 ILE CG2 C 17.310 0.08 1 22 4 4 ILE CD1 C 12.690 0.08 1 23 4 4 ILE N N 113.890 0.08 1 24 5 5 VAL H H 8.723 0.005 1 25 5 5 VAL HA H 4.799 0.005 1 26 5 5 VAL HB H 2.268 0.005 1 27 5 5 VAL HG1 H 1.040 0.005 2 28 5 5 VAL HG2 H 1.000 0.005 2 29 5 5 VAL C C 173.210 0.08 1 30 5 5 VAL CA C 58.790 0.08 1 31 5 5 VAL CB C 34.485 0.08 1 32 5 5 VAL CG1 C 21.850 0.08 1 33 5 5 VAL CG2 C 20.160 0.08 1 34 5 5 VAL N N 120.660 0.08 1 35 6 6 HIS H H 8.880 0.005 1 36 6 6 HIS HA H 5.714 0.005 1 37 6 6 HIS C C 172.840 0.08 1 38 6 6 HIS CA C 51.920 0.08 1 39 6 6 HIS N N 121.660 0.08 1 40 7 7 LEU H H 9.490 0.005 1 41 7 7 LEU HA H 4.373 0.005 1 42 7 7 LEU C C 173.370 0.08 1 43 7 7 LEU CA C 50.260 0.08 1 44 7 7 LEU N N 123.880 0.08 1 45 8 8 LYS H H 8.770 0.005 1 46 8 8 LYS HA H 5.641 0.005 1 47 8 8 LYS C C 174.190 0.08 1 48 8 8 LYS CA C 52.140 0.08 1 49 8 8 LYS N N 119.920 0.08 1 50 9 9 GLY H H 8.450 0.005 1 51 9 9 GLY HA2 H 4.365 0.005 2 52 9 9 GLY HA3 H 3.988 0.005 2 53 9 9 GLY C C 168.820 0.08 1 54 9 9 GLY CA C 43.000 0.08 1 55 9 9 GLY N N 109.700 0.08 1 56 10 10 ASP H H 8.550 0.005 1 57 10 10 ASP HA H 4.694 0.005 1 58 10 10 ASP HB2 H 2.750 0.005 2 59 10 10 ASP HB3 H 2.870 0.005 2 60 10 10 ASP C C 174.870 0.08 1 61 10 10 ASP CA C 52.360 0.08 1 62 10 10 ASP CB C 40.660 0.08 1 63 10 10 ASP N N 121.990 0.08 1 64 11 11 ALA H H 8.970 0.005 1 65 11 11 ALA HA H 3.947 0.005 1 66 11 11 ALA HB H 1.516 0.005 1 67 11 11 ALA C C 179.360 0.08 1 68 11 11 ALA CA C 54.280 0.08 1 69 11 11 ALA CB C 16.410 0.08 1 70 11 11 ALA N N 126.740 0.08 1 71 12 12 ASN H H 9.180 0.005 1 72 12 12 ASN HA H 5.060 0.005 1 73 12 12 ASN HB2 H 2.870 0.005 2 74 12 12 ASN HB3 H 3.006 0.005 2 75 12 12 ASN C C 174.990 0.08 1 76 12 12 ASN CA C 56.056 0.08 1 77 12 12 ASN CB C 35.640 0.08 1 78 12 12 ASN N N 119.497 0.08 1 79 13 13 THR H H 8.250 0.005 1 80 13 13 THR HA H 3.974 0.005 1 81 13 13 THR HB H 4.225 0.005 1 82 13 13 THR HG2 H 1.250 0.005 1 83 13 13 THR C C 175.820 0.08 1 84 13 13 THR CA C 64.460 0.08 1 85 13 13 THR CB C 65.510 0.08 1 86 13 13 THR CG2 C 19.660 0.08 1 87 13 13 THR N N 117.770 0.08 1 88 14 14 LEU H H 8.460 0.005 1 89 14 14 LEU HA H 4.214 0.005 1 90 14 14 LEU HD1 H 0.629 0.005 2 91 14 14 LEU HD2 H 0.634 0.005 2 92 14 14 LEU C C 175.870 0.08 1 93 14 14 LEU CA C 55.670 0.08 1 94 14 14 LEU CD1 C 23.970 0.08 1 95 14 14 LEU CD2 C 21.570 0.08 1 96 14 14 LEU N N 121.739 0.08 1 97 15 15 LYS H H 8.010 0.005 1 98 15 15 LYS HA H 3.858 0.005 1 99 15 15 LYS HB2 H 2.098 0.005 2 100 15 15 LYS C C 177.940 0.08 1 101 15 15 LYS CA C 57.100 0.08 1 102 15 15 LYS CB C 29.920 0.08 1 103 15 15 LYS N N 120.280 0.08 1 104 16 16 CYS H H 8.190 0.005 1 105 16 16 CYS HA H 4.546 0.005 1 106 16 16 CYS HB2 H 3.054 0.005 2 107 16 16 CYS HB3 H 3.165 0.005 2 108 16 16 CYS C C 174.260 0.08 1 109 16 16 CYS CA C 59.590 0.08 1 110 16 16 CYS CB C 24.229 0.08 1 111 16 16 CYS N N 118.870 0.08 1 112 17 17 LEU H H 8.010 0.005 1 113 17 17 LEU HA H 3.836 0.005 1 114 17 17 LEU C C 174.860 0.08 1 115 17 17 LEU CA C 55.720 0.08 1 116 17 17 LEU N N 121.730 0.08 1 117 18 18 ARG H H 8.130 0.005 1 118 18 18 ARG HA H 2.679 0.005 1 119 18 18 ARG HD2 H 3.307 0.005 2 120 18 18 ARG C C 175.210 0.08 1 121 18 18 ARG CA C 56.550 0.08 1 122 18 18 ARG CD C 41.865 0.08 1 123 18 18 ARG N N 118.100 0.08 1 124 19 19 TYR H H 7.490 0.005 1 125 19 19 TYR HA H 4.268 0.005 1 126 19 19 TYR C C 175.640 0.08 1 127 19 19 TYR CA C 59.400 0.08 1 128 19 19 TYR N N 118.190 0.08 1 129 20 20 ARG H H 7.700 0.005 1 130 20 20 ARG C C 177.610 0.08 1 131 20 20 ARG CA C 57.270 0.08 1 132 20 20 ARG N N 116.320 0.08 1 133 21 21 PHE H H 8.490 0.005 1 134 21 21 PHE HA H 5.124 0.005 1 135 21 21 PHE C C 176.500 0.08 1 136 21 21 PHE CA C 54.860 0.08 1 137 21 21 PHE N N 116.180 0.08 1 138 22 22 LYS H H 7.930 0.005 1 139 22 22 LYS HA H 4.494 0.005 1 140 22 22 LYS HB2 H 2.035 0.005 2 141 22 22 LYS C C 175.870 0.08 1 142 22 22 LYS CA C 57.320 0.08 1 143 22 22 LYS CB C 29.900 0.08 1 144 22 22 LYS N N 122.300 0.08 1 145 23 23 LYS H H 7.570 0.005 1 146 23 23 LYS HA H 4.284 0.005 1 147 23 23 LYS HB2 H 1.725 0.005 2 148 23 23 LYS HB3 H 1.825 0.005 2 149 23 23 LYS C C 175.330 0.08 1 150 23 23 LYS CA C 55.240 0.08 1 151 23 23 LYS CB C 29.811 0.08 1 152 23 23 LYS N N 116.409 0.08 1 153 24 24 HIS H H 8.210 0.005 1 154 24 24 HIS HA H 5.195 0.005 1 155 24 24 HIS C C 174.180 0.08 1 156 24 24 HIS CA C 52.610 0.08 1 157 24 24 HIS N N 119.048 0.08 1 158 25 25 CYS H H 7.740 0.005 1 159 25 25 CYS HA H 4.719 0.005 1 160 25 25 CYS HB2 H 3.114 0.005 2 161 25 25 CYS C C 172.310 0.08 1 162 25 25 CYS CA C 57.530 0.08 1 163 25 25 CYS CB C 25.244 0.08 1 164 25 25 CYS N N 116.310 0.08 1 165 26 26 THR H H 7.950 0.005 1 166 26 26 THR HA H 4.524 0.005 1 167 26 26 THR HB H 4.755 0.005 1 168 26 26 THR HG2 H 1.355 0.005 1 169 26 26 THR C C 173.840 0.08 1 170 26 26 THR CA C 60.200 0.08 1 171 26 26 THR CB C 66.368 0.08 1 172 26 26 THR CG2 C 19.880 0.08 1 173 26 26 THR N N 110.390 0.08 1 174 27 27 LEU H H 8.110 0.005 1 175 27 27 LEU HA H 4.663 0.005 1 176 27 27 LEU C C 171.130 0.08 1 177 27 27 LEU CA C 52.270 0.08 1 178 27 27 LEU N N 120.660 0.08 1 179 28 28 TYR H H 7.030 0.005 1 180 28 28 TYR HA H 4.700 0.005 1 181 28 28 TYR C C 172.090 0.08 1 182 28 28 TYR CA C 54.000 0.08 1 183 28 28 TYR N N 110.580 0.08 1 184 29 29 THR H H 8.920 0.005 1 185 29 29 THR HA H 4.397 0.005 1 186 29 29 THR HB H 4.037 0.005 1 187 29 29 THR HG2 H 1.188 0.005 1 188 29 29 THR C C 172.380 0.08 1 189 29 29 THR CA C 61.000 0.08 1 190 29 29 THR CB C 66.300 0.08 1 191 29 29 THR CG2 C 20.625 0.08 1 192 29 29 THR N N 112.930 0.08 1 193 30 30 ALA H H 7.440 0.005 1 194 30 30 ALA HA H 4.822 0.005 1 195 30 30 ALA HB H 0.994 0.005 1 196 30 30 ALA C C 172.370 0.08 1 197 30 30 ALA CA C 49.350 0.08 1 198 30 30 ALA CB C 20.370 0.08 1 199 30 30 ALA N N 123.330 0.08 1 200 31 31 VAL H H 9.000 0.005 1 201 31 31 VAL HA H 5.706 0.005 1 202 31 31 VAL HB H 1.830 0.005 1 203 31 31 VAL HG1 H 1.136 0.005 2 204 31 31 VAL HG2 H 1.068 0.005 2 205 31 31 VAL C C 173.090 0.08 1 206 31 31 VAL CA C 56.900 0.08 1 207 31 31 VAL CB C 32.380 0.08 1 208 31 31 VAL CG1 C 17.298 0.08 1 209 31 31 VAL CG2 C 20.160 0.08 1 210 31 31 VAL N N 116.160 0.08 1 211 32 32 SER H H 9.955 0.005 1 212 32 32 SER HA H 5.242 0.005 1 213 32 32 SER C C 171.730 0.08 1 214 32 32 SER CA C 57.270 0.08 1 215 32 32 SER N N 128.460 0.08 1 216 33 33 SER H H 8.730 0.005 1 217 33 33 SER HA H 4.324 0.005 1 218 33 33 SER HB2 H 3.195 0.005 2 219 33 33 SER C C 170.910 0.08 1 220 33 33 SER CA C 56.860 0.08 1 221 33 33 SER CB C 61.440 0.08 1 222 33 33 SER N N 113.070 0.08 1 223 34 34 THR H H 10.010 0.005 1 224 34 34 THR HA H 4.787 0.005 1 225 34 34 THR HB H 4.110 0.005 1 226 34 34 THR HG2 H 1.210 0.005 1 227 34 34 THR C C 173.010 0.08 1 228 34 34 THR CA C 60.970 0.08 1 229 34 34 THR CB C 65.980 0.08 1 230 34 34 THR CG2 C 21.600 0.08 1 231 34 34 THR N N 121.560 0.08 1 232 35 35 TRP H H 9.760 0.005 1 233 35 35 TRP HA H 5.070 0.005 1 234 35 35 TRP C C 170.270 0.08 1 235 35 35 TRP CA C 52.570 0.08 1 236 35 35 TRP N N 131.650 0.08 1 237 36 36 HIS H H 8.321 0.005 1 238 36 36 HIS HA H 4.410 0.005 1 239 36 36 HIS C C 171.450 0.08 1 240 36 36 HIS CA C 52.280 0.08 1 241 36 36 HIS N N 109.246 0.08 1 242 37 37 TRP H H 8.780 0.005 1 243 37 37 TRP HA H 5.263 0.005 1 244 37 37 TRP HE1 H 10.000 0.005 1 245 37 37 TRP C C 175.420 0.08 1 246 37 37 TRP CA C 54.300 0.08 1 247 37 37 TRP N N 120.890 0.08 1 248 37 37 TRP NE1 N 128.620 0.08 1 249 38 38 THR H H 8.900 0.005 1 250 38 38 THR HA H 5.013 0.005 1 251 38 38 THR HB H 4.448 0.005 1 252 38 38 THR HG2 H 1.430 0.005 1 253 38 38 THR C C 172.920 0.08 1 254 38 38 THR CA C 59.220 0.08 1 255 38 38 THR CB C 69.026 0.08 1 256 38 38 THR CG2 C 19.560 0.08 1 257 38 38 THR N N 114.000 0.08 1 258 39 39 GLY H H 8.670 0.005 1 259 39 39 GLY CA C 42.980 0.08 1 260 39 39 GLY N N 108.750 0.08 1 261 40 40 HIS H H 8.120 0.005 1 262 40 40 HIS CA C 53.240 0.08 1 263 40 40 HIS N N 118.038 0.08 1 264 41 41 ASN HA H 4.772 0.005 1 265 41 41 ASN HB2 H 2.916 0.005 2 266 41 41 ASN HB3 H 2.791 0.005 2 267 41 41 ASN C C 172.920 0.08 1 268 41 41 ASN CA C 51.020 0.08 1 269 41 41 ASN CB C 36.090 0.08 1 270 42 42 VAL H H 7.800 0.005 1 271 42 42 VAL HA H 4.198 0.005 1 272 42 42 VAL HB H 2.165 0.005 1 273 42 42 VAL HG1 H 0.957 0.005 2 274 42 42 VAL HG2 H 0.944 0.005 2 275 42 42 VAL C C 174.240 0.08 1 276 42 42 VAL CA C 60.080 0.08 1 277 42 42 VAL CB C 30.680 0.08 1 278 42 42 VAL CG1 C 18.190 0.08 1 279 42 42 VAL CG2 C 19.250 0.08 1 280 42 42 VAL N N 118.590 0.08 1 281 43 43 LYS H H 8.390 0.005 1 282 43 43 LYS HA H 4.359 0.005 1 283 43 43 LYS HB2 H 1.708 0.005 2 284 43 43 LYS HB3 H 1.741 0.005 2 285 43 43 LYS CA C 54.530 0.08 1 286 43 43 LYS CB C 30.460 0.08 1 287 43 43 LYS CG C 30.468 0.08 1 288 43 43 LYS N N 123.970 0.08 1 289 45 45 LYS HA H 4.400 0.005 1 290 45 45 LYS HB2 H 1.776 0.005 2 291 45 45 LYS HB3 H 1.974 0.005 2 292 45 45 LYS C C 174.220 0.08 1 293 45 45 LYS CA C 54.120 0.08 1 294 45 45 LYS CB C 30.450 0.08 1 295 46 46 SER H H 7.980 0.005 1 296 46 46 SER HA H 4.556 0.005 1 297 46 46 SER HB2 H 3.903 0.005 2 298 46 46 SER HB3 H 3.842 0.005 2 299 46 46 SER C C 170.490 0.08 1 300 46 46 SER CA C 55.850 0.08 1 301 46 46 SER CB C 62.200 0.08 1 302 46 46 SER N N 115.510 0.08 1 303 47 47 ALA H H 8.490 0.005 1 304 47 47 ALA HA H 4.753 0.005 1 305 47 47 ALA HB H 1.418 0.005 1 306 47 47 ALA C C 173.480 0.08 1 307 47 47 ALA CA C 48.640 0.08 1 308 47 47 ALA CB C 18.100 0.08 1 309 47 47 ALA N N 126.720 0.08 1 310 48 48 ILE H H 8.670 0.005 1 311 48 48 ILE HA H 4.802 0.005 1 312 48 48 ILE HG2 H 0.113 0.005 1 313 48 48 ILE HD1 H -0.469 0.005 1 314 48 48 ILE C C 172.560 0.08 1 315 48 48 ILE CA C 58.200 0.08 1 316 48 48 ILE CG2 C 15.790 0.08 1 317 48 48 ILE CD1 C 10.880 0.08 1 318 48 48 ILE N N 119.310 0.08 1 319 49 49 VAL H H 8.640 0.005 1 320 49 49 VAL HB H 1.867 0.005 1 321 49 49 VAL HG1 H 0.961 0.005 2 322 49 49 VAL HG2 H 1.021 0.005 2 323 49 49 VAL C C 172.280 0.08 1 324 49 49 VAL CA C 59.860 0.08 1 325 49 49 VAL CB C 34.290 0.08 1 326 49 49 VAL CG1 C 23.100 0.08 1 327 49 49 VAL CG2 C 20.160 0.08 1 328 49 49 VAL N N 122.200 0.08 1 329 50 50 THR H H 9.399 0.005 1 330 50 50 THR HA H 5.622 0.005 1 331 50 50 THR HB H 3.729 0.005 1 332 50 50 THR C C 171.920 0.08 1 333 50 50 THR CA C 59.390 0.08 1 334 50 50 THR CB C 60.795 0.08 1 335 50 50 THR N N 125.070 0.08 1 336 51 51 LEU H H 9.340 0.005 1 337 51 51 LEU HD1 H 0.720 0.005 2 338 51 51 LEU HD2 H 0.024 0.005 2 339 51 51 LEU C C 173.870 0.08 1 340 51 51 LEU CA C 53.310 0.08 1 341 51 51 LEU CD1 C 23.770 0.08 1 342 51 51 LEU CD2 C 24.986 0.08 1 343 51 51 LEU N N 126.670 0.08 1 344 52 52 THR H H 8.250 0.005 1 345 52 52 THR HA H 5.077 0.005 1 346 52 52 THR HB H 4.077 0.005 1 347 52 52 THR HG2 H 0.902 0.005 1 348 52 52 THR C C 171.070 0.08 1 349 52 52 THR CA C 56.630 0.08 1 350 52 52 THR CB C 68.660 0.08 1 351 52 52 THR CG2 C 20.365 0.08 1 352 52 52 THR N N 107.750 0.08 1 353 53 53 TYR H H 7.380 0.005 1 354 53 53 TYR HA H 4.985 0.005 1 355 53 53 TYR C C 173.750 0.08 1 356 53 53 TYR CA C 54.800 0.08 1 357 53 53 TYR N N 115.410 0.08 1 358 54 54 ASP H H 9.400 0.005 1 359 54 54 ASP HA H 4.687 0.005 1 360 54 54 ASP HB2 H 2.763 0.005 2 361 54 54 ASP HB3 H 2.651 0.005 2 362 54 54 ASP C C 174.590 0.08 1 363 54 54 ASP CA C 52.900 0.08 1 364 54 54 ASP CB C 39.990 0.08 1 365 54 54 ASP N N 119.450 0.08 1 366 55 55 SER H H 7.550 0.005 1 367 55 55 SER HA H 4.869 0.005 1 368 55 55 SER HB2 H 4.339 0.005 2 369 55 55 SER C C 172.620 0.08 1 370 55 55 SER CA C 54.680 0.08 1 371 55 55 SER CB C 63.365 0.08 1 372 55 55 SER N N 106.060 0.08 1 373 56 56 GLU H H 9.570 0.005 1 374 56 56 GLU HA H 3.816 0.005 1 375 56 56 GLU HB2 H 2.360 0.005 2 376 56 56 GLU HB3 H 2.176 0.005 2 377 56 56 GLU HG2 H 2.548 0.005 2 378 56 56 GLU HG3 H 2.347 0.005 2 379 56 56 GLU C C 175.990 0.08 1 380 56 56 GLU CA C 58.490 0.08 1 381 56 56 GLU CB C 27.210 0.08 1 382 56 56 GLU CG C 36.250 0.08 1 383 56 56 GLU N N 122.070 0.08 1 384 57 57 TRP H H 8.340 0.005 1 385 57 57 TRP HA H 4.469 0.005 1 386 57 57 TRP C C 175.920 0.08 1 387 57 57 TRP CA C 58.640 0.08 1 388 57 57 TRP N N 119.900 0.08 1 389 58 58 GLN H H 8.260 0.005 1 390 58 58 GLN HA H 3.650 0.005 1 391 58 58 GLN C C 175.230 0.08 1 392 58 58 GLN CA C 57.180 0.08 1 393 58 58 GLN N N 120.940 0.08 1 394 59 59 ARG H H 7.320 0.005 1 395 59 59 ARG HA H 2.964 0.005 1 396 59 59 ARG HG2 H 0.624 0.005 2 397 59 59 ARG HD2 H 2.983 0.005 2 398 59 59 ARG HD3 H 2.418 0.005 2 399 59 59 ARG C C 175.120 0.08 1 400 59 59 ARG CA C 57.070 0.08 1 401 59 59 ARG CG C 22.330 0.08 1 402 59 59 ARG CD C 41.970 0.08 1 403 59 59 ARG N N 118.010 0.08 1 404 60 60 ASP H H 8.084 0.005 1 405 60 60 ASP HA H 4.372 0.005 1 406 60 60 ASP HB2 H 2.800 0.005 2 407 60 60 ASP HB3 H 2.601 0.005 2 408 60 60 ASP C C 177.900 0.08 1 409 60 60 ASP CA C 54.990 0.08 1 410 60 60 ASP CB C 37.680 0.08 1 411 60 60 ASP N N 118.710 0.08 1 412 61 61 GLN H H 8.050 0.005 1 413 61 61 GLN HA H 3.859 0.005 1 414 61 61 GLN HG2 H 1.644 0.005 2 415 61 61 GLN HG3 H 1.458 0.005 2 416 61 61 GLN C C 176.420 0.08 1 417 61 61 GLN CA C 56.130 0.08 1 418 61 61 GLN CG C 30.680 0.08 1 419 61 61 GLN N N 120.420 0.08 1 420 62 62 PHE H H 8.680 0.005 1 421 62 62 PHE HA H 3.979 0.005 1 422 62 62 PHE C C 174.700 0.08 1 423 62 62 PHE CA C 60.230 0.08 1 424 62 62 PHE N N 121.060 0.08 1 425 63 63 LEU H H 8.380 0.005 1 426 63 63 LEU HA H 3.930 0.005 1 427 63 63 LEU HD2 H 0.884 0.005 2 428 63 63 LEU C C 176.680 0.08 1 429 63 63 LEU CA C 54.370 0.08 1 430 63 63 LEU CD2 C 23.330 0.08 1 431 63 63 LEU N N 115.650 0.08 1 432 64 64 SER H H 7.780 0.005 1 433 64 64 SER HA H 4.465 0.005 1 434 64 64 SER HB2 H 4.021 0.005 2 435 64 64 SER HB3 H 3.949 0.005 2 436 64 64 SER C C 173.490 0.08 1 437 64 64 SER CA C 57.690 0.08 1 438 64 64 SER CB C 61.520 0.08 1 439 64 64 SER N N 112.077 0.08 1 440 65 65 GLN H H 7.640 0.005 1 441 65 65 GLN HA H 4.321 0.005 1 442 65 65 GLN HB2 H 1.972 0.005 2 443 65 65 GLN HB3 H 1.746 0.005 2 444 65 65 GLN HG2 H 2.349 0.005 2 445 65 65 GLN HG3 H 2.284 0.005 2 446 65 65 GLN C C 174.010 0.08 1 447 65 65 GLN CA C 54.770 0.08 1 448 65 65 GLN CB C 28.490 0.08 1 449 65 65 GLN CG C 31.960 0.08 1 450 65 65 GLN N N 118.120 0.08 1 451 66 66 VAL H H 7.726 0.005 1 452 66 66 VAL HA H 3.771 0.005 1 453 66 66 VAL HB H 1.320 0.005 1 454 66 66 VAL HG1 H 0.514 0.005 2 455 66 66 VAL HG2 H 0.110 0.005 2 456 66 66 VAL C C 172.560 0.08 1 457 66 66 VAL CA C 59.880 0.08 1 458 66 66 VAL CB C 29.460 0.08 1 459 66 66 VAL CG1 C 18.475 0.08 1 460 66 66 VAL CG2 C 18.165 0.08 1 461 66 66 VAL N N 119.780 0.08 1 462 67 67 LYS H H 8.120 0.005 1 463 67 67 LYS HA H 4.283 0.005 1 464 67 67 LYS HB2 H 1.815 0.005 2 465 67 67 LYS HB3 H 1.739 0.005 2 466 67 67 LYS C C 173.610 0.08 1 467 67 67 LYS CA C 53.430 0.08 1 468 67 67 LYS CB C 29.495 0.08 1 469 67 67 LYS N N 126.510 0.08 1 470 68 68 ILE H H 8.423 0.005 1 471 68 68 ILE HA H 4.765 0.005 1 472 68 68 ILE HB H 1.958 0.005 1 473 68 68 ILE HG12 H 1.548 0.005 1 474 68 68 ILE HG13 H 1.272 0.005 1 475 68 68 ILE HG2 H 1.043 0.005 1 476 68 68 ILE CA C 54.700 0.08 1 477 68 68 ILE CB C 36.910 0.08 1 478 68 68 ILE CG1 C 24.935 0.08 1 479 68 68 ILE CG2 C 14.465 0.08 1 480 68 68 ILE N N 127.590 0.08 1 481 69 69 PRO HA H 4.643 0.005 1 482 69 69 PRO HB2 H 2.619 0.005 2 483 69 69 PRO HG2 H 2.124 0.005 2 484 69 69 PRO HG3 H 1.979 0.005 2 485 69 69 PRO C C 175.440 0.08 1 486 69 69 PRO CA C 60.630 0.08 1 487 69 69 PRO CB C 31.100 0.08 1 488 69 69 PRO CG C 24.770 0.08 1 489 70 70 LYS H H 8.690 0.005 1 490 70 70 LYS HA H 4.364 0.005 1 491 70 70 LYS HB2 H 2.052 0.005 2 492 70 70 LYS HB3 H 1.998 0.005 2 493 70 70 LYS C C 174.780 0.08 1 494 70 70 LYS CA C 55.800 0.08 1 495 70 70 LYS CB C 29.650 0.08 1 496 70 70 LYS N N 118.880 0.08 1 497 71 71 THR H H 7.290 0.005 1 498 71 71 THR HA H 4.216 0.005 1 499 71 71 THR HB H 4.573 0.005 1 500 71 71 THR HG2 H 1.373 0.005 1 501 71 71 THR C C 172.400 0.08 1 502 71 71 THR CA C 59.300 0.08 1 503 71 71 THR CB C 66.050 0.08 1 504 71 71 THR CG2 C 20.560 0.08 1 505 71 71 THR N N 106.120 0.08 1 506 72 72 ILE H H 7.850 0.005 1 507 72 72 ILE HA H 4.725 0.005 1 508 72 72 ILE HB H 2.208 0.005 1 509 72 72 ILE HD1 H 0.727 0.005 1 510 72 72 ILE C C 173.040 0.08 1 511 72 72 ILE CA C 55.310 0.08 1 512 72 72 ILE CB C 34.850 0.08 1 513 72 72 ILE CD1 C 7.908 0.08 1 514 72 72 ILE N N 124.820 0.08 1 515 73 73 THR H H 8.970 0.005 1 516 73 73 THR HA H 4.642 0.005 1 517 73 73 THR HB H 4.142 0.005 1 518 73 73 THR HG2 H 1.334 0.005 1 519 73 73 THR C C 171.590 0.08 1 520 73 73 THR CA C 59.540 0.08 1 521 73 73 THR CB C 68.000 0.08 1 522 73 73 THR CG2 C 19.110 0.08 1 523 73 73 THR N N 120.710 0.08 1 524 74 74 VAL H H 8.700 0.005 1 525 74 74 VAL HA H 4.779 0.005 1 526 74 74 VAL HB H 2.177 0.005 1 527 74 74 VAL HG1 H 1.007 0.005 2 528 74 74 VAL HG2 H 0.946 0.005 2 529 74 74 VAL C C 174.210 0.08 1 530 74 74 VAL CA C 59.510 0.08 1 531 74 74 VAL CB C 31.310 0.08 1 532 74 74 VAL CG1 C 19.154 0.08 1 533 74 74 VAL CG2 C 19.092 0.08 1 534 74 74 VAL N N 126.050 0.08 1 535 75 75 SER H H 9.120 0.005 1 536 75 75 SER HA H 5.171 0.005 1 537 75 75 SER HB2 H 4.122 0.005 2 538 75 75 SER HB3 H 3.897 0.005 2 539 75 75 SER C C 171.410 0.08 1 540 75 75 SER CA C 54.840 0.08 1 541 75 75 SER CB C 63.220 0.08 1 542 75 75 SER N N 122.960 0.08 1 543 76 76 THR H H 8.640 0.005 1 544 76 76 THR HA H 4.988 0.005 1 545 76 76 THR HB H 4.184 0.005 1 546 76 76 THR HG2 H 1.193 0.005 1 547 76 76 THR C C 171.790 0.08 1 548 76 76 THR CA C 57.330 0.08 1 549 76 76 THR CB C 68.236 0.08 1 550 76 76 THR CG2 C 19.250 0.08 1 551 76 76 THR N N 113.460 0.08 1 552 77 77 GLY H H 7.450 0.005 1 553 77 77 GLY HA2 H 4.367 0.005 2 554 77 77 GLY HA3 H 4.221 0.005 2 555 77 77 GLY C C 170.320 0.08 1 556 77 77 GLY CA C 43.530 0.08 1 557 77 77 GLY N N 107.330 0.08 1 558 78 78 PHE H H 9.060 0.005 1 559 78 78 PHE HA H 5.706 0.005 1 560 78 78 PHE C C 172.280 0.08 1 561 78 78 PHE CA C 54.500 0.08 1 562 78 78 PHE N N 120.080 0.08 1 563 79 79 MET H H 9.360 0.005 1 564 79 79 MET HE H 2.401 0.005 1 565 79 79 MET C C 172.390 0.08 1 566 79 79 MET CA C 53.440 0.08 1 567 79 79 MET CE C 14.540 0.08 1 568 79 79 MET N N 118.460 0.08 1 569 80 80 SER H H 9.070 0.005 1 570 80 80 SER HB2 H 4.186 0.005 2 571 80 80 SER HB3 H 3.842 0.005 2 572 80 80 SER C C 170.440 0.08 1 573 80 80 SER CA C 56.040 0.08 1 574 80 80 SER CB C 61.400 0.08 1 575 80 80 SER N N 121.350 0.08 1 576 81 81 ILE H H 8.240 0.005 1 577 81 81 ILE HA H 4.426 0.005 1 578 81 81 ILE HB H 1.960 0.005 1 579 81 81 ILE HG12 H 1.309 0.005 1 580 81 81 ILE HG13 H 1.527 0.005 1 581 81 81 ILE HG2 H 1.014 0.005 1 582 81 81 ILE HD1 H 0.702 0.005 1 583 81 81 ILE CA C 60.000 0.08 1 584 81 81 ILE CB C 37.730 0.08 1 585 81 81 ILE CG1 C 25.730 0.08 1 586 81 81 ILE CG2 C 15.540 0.08 1 587 81 81 ILE CD1 C 11.476 0.08 1 588 81 81 ILE N N 129.890 0.08 1 stop_ save_