data_5952 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Chemical Shift Assignments for HPV-16 E2C ; _BMRB_accession_number 5952 _BMRB_flat_file_name bmr5952.str _Entry_type original _Submission_date 2003-09-15 _Accession_date 2003-09-16 _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 Nadra Alejandro D. . 2 Eliseo Tommaso . . 3 Mok Yu-Keung . . 4 Almeida Fabio L. . 5 Ferreiro Diego U. . 6 Bycroft Mark . . 7 Paci Maurizio . . 8 'de Prat-Gay' Gonzalo . . 9 Cicero Daniel O. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 483 "13C chemical shifts" 374 "15N chemical shifts" 81 "coupling constants" 47 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-11-29 original author . stop_ _Original_release_date 2004-11-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Solution structure of the HPV-16 E2 DNA binding domain, a transcriptional regulator with a dimeric beta-barrel fold. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nadra Alejandro D. . 2 Eliseo Tommaso . . 3 Mok Yu-Keung . . 4 Almeida Fabio C.L. . 5 Bycroft Mark . . 6 Paci Maurizio . . 7 'de Prat-Gay' Gonzalo . . 8 Cicero Daniel O. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 30 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 211 _Page_last 214 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_molecular_system_E2C_dimer _Saveframe_category molecular_system _Mol_system_name 'E2C dimer' _Abbreviation_common 'E2C dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'E2C HPV-16, chain 1' $E2C_HPV-16 'E2C HPV-16, chain 2' $E2C_HPV-16 stop_ _System_molecular_weight 18500 _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'E2C HPV-16, chain 1' 1 'E2C HPV-16, chain 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_E2C_HPV-16 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'HPV-16 E2C' _Abbreviation_common 'HPV-16 E2C' _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Auxiliary replication factor' 'Transcription regulator' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; MTPIVHLKGDANTLKCLRYR FKKHCTLYTAVSSTWHWTGH NVKHKSAIVTLTYDSEWQRD QFLSQVKIPKTITVSTGFMS I ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 PRO 4 ILE 5 VAL 6 HIS 7 LEU 8 LYS 9 GLY 10 ASP 11 ALA 12 ASN 13 THR 14 LEU 15 LYS 16 CYS 17 LEU 18 ARG 19 TYR 20 ARG 21 PHE 22 LYS 23 LYS 24 HIS 25 CYS 26 THR 27 LEU 28 TYR 29 THR 30 ALA 31 VAL 32 SER 33 SER 34 THR 35 TRP 36 HIS 37 TRP 38 THR 39 GLY 40 HIS 41 ASN 42 VAL 43 LYS 44 HIS 45 LYS 46 SER 47 ALA 48 ILE 49 VAL 50 THR 51 LEU 52 THR 53 TYR 54 ASP 55 SER 56 GLU 57 TRP 58 GLN 59 ARG 60 ASP 61 GLN 62 PHE 63 LEU 64 SER 65 GLN 66 VAL 67 LYS 68 ILE 69 PRO 70 LYS 71 THR 72 ILE 73 THR 74 VAL 75 SER 76 THR 77 GLY 78 PHE 79 MET 80 SER 81 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 6877 "HPV E2C" 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $E2C_HPV-16 'Human papillomavirus 16' 10581 Viruses . Papillomavirus 'Human papillomavirus 16' 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 $E2C_HPV-16 'recombinant technology' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $E2C_HPV-16 . mM 0.7 1.4 '[U-13C; U-15N]' 'Sodium Phosphate' 50 mM . . . DTT 5 mM . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label H2O C 13 protons ppm . . indirect . . . 0.251449530 $entry_citation $entry_citation H2O H 1 protons ppm 4.67 internal direct . . . 1.0 $entry_citation $entry_citation H2O N 15 protons ppm . . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'E2C HPV-16, chain 1' _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 MET CA C 53.880 . 1 2 . 1 MET HA H 3.898 . 1 3 . 1 MET CB C 33.586 . 1 4 . 1 MET HB3 H 1.986 . 1 5 . 1 MET HB2 H 1.986 . 1 6 . 1 MET CG C 29.795 . 1 7 . 1 MET HG3 H 2.612 . 1 8 . 1 MET HG2 H 2.612 . 1 9 . 1 MET CE C 14.710 . 1 10 . 1 MET HE H 1.887 . 1 11 . 2 THR N N 121.790 . 1 12 . 2 THR H H 8.878 . 1 13 . 2 THR CA C 58.507 . 1 14 . 2 THR HA H 5.056 . 1 15 . 2 THR CB C 69.890 . 1 16 . 2 THR HB H 4.376 . 1 17 . 2 THR CG2 C 19.110 . 1 18 . 2 THR HG2 H 1.578 . 1 19 . 2 THR C C 170.390 . 1 20 . 3 PRO CA C 60.659 . 1 21 . 3 PRO HA H 4.581 . 1 22 . 3 PRO CB C 29.344 . 1 23 . 3 PRO HB3 H 1.711 . 2 24 . 3 PRO HB2 H 2.064 . 2 25 . 3 PRO CG C 25.253 . 1 26 . 3 PRO HG3 H 1.899 . 2 27 . 3 PRO HG2 H 2.030 . 2 28 . 3 PRO CD C 48.960 . 1 29 . 3 PRO HD3 H 4.260 . 2 30 . 3 PRO HD2 H 4.370 . 2 31 . 3 PRO C C 173.757 . 1 32 . 4 ILE N N 113.718 . 1 33 . 4 ILE H H 8.306 . 1 34 . 4 ILE CA C 56.829 . 1 35 . 4 ILE HA H 5.945 . 1 36 . 4 ILE CB C 42.297 . 1 37 . 4 ILE HB H 1.910 . 1 38 . 4 ILE CG1 C 23.840 . 2 39 . 4 ILE HG13 H 0.515 . 1 40 . 4 ILE HG12 H 0.806 . 1 41 . 4 ILE CD1 C 12.277 . 1 42 . 4 ILE HD1 H 0.508 . 1 43 . 4 ILE CG2 C 17.410 . 1 44 . 4 ILE HG2 H 1.070 . 1 45 . 4 ILE C C 175.236 . 1 46 . 5 VAL N N 120.210 . 1 47 . 5 VAL H H 8.708 . 1 48 . 5 VAL CA C 58.695 . 1 49 . 5 VAL HA H 4.780 . 1 50 . 5 VAL CB C 34.850 . 1 51 . 5 VAL HB H 2.162 . 1 52 . 5 VAL CG2 C 21.780 . 1 53 . 5 VAL HG2 H 1.009 . 2 54 . 5 VAL CG1 C 20.302 . 1 55 . 5 VAL HG1 H 0.993 . 2 56 . 5 VAL C C 173.149 . 1 57 . 6 HIS N N 121.150 . 1 58 . 6 HIS H H 8.848 . 1 59 . 6 HIS CA C 51.880 . 1 60 . 6 HIS HA H 5.705 . 1 61 . 6 HIS CB C 32.095 . 1 62 . 6 HIS HB3 H 2.953 . 2 63 . 6 HIS HB2 H 2.631 . 2 64 . 6 HIS HD2 H 7.027 . 1 65 . 6 HIS CE1 C 135.670 . 1 66 . 6 HIS HE1 H 7.755 . 1 67 . 6 HIS C C 172.927 . 1 68 . 7 LEU N N 122.911 . 1 69 . 7 LEU H H 9.425 . 1 70 . 7 LEU CA C 50.310 . 1 71 . 7 LEU HA H 5.197 . 1 72 . 7 LEU CB C 40.840 . 1 73 . 7 LEU HB3 H 1.100 . 2 74 . 7 LEU HB2 H 1.922 . 2 75 . 7 LEU HG H 1.711 . 1 76 . 7 LEU CD1 C 23.406 . 1 77 . 7 LEU HD1 H 0.971 . 2 78 . 7 LEU CD2 C 25.170 . 1 79 . 7 LEU HD2 H 1.035 . 2 80 . 7 LEU C C 173.200 . 1 81 . 8 LYS N N 119.549 . 1 82 . 8 LYS H H 8.673 . 1 83 . 8 LYS CA C 51.980 . 1 84 . 8 LYS HA H 5.582 . 1 85 . 8 LYS CB C 33.170 . 1 86 . 8 LYS HB3 H 1.745 . 2 87 . 8 LYS HB2 H 1.670 . 2 88 . 8 LYS HG3 H 0.995 . 2 89 . 8 LYS HG2 H 1.218 . 2 90 . 8 LYS CD C 27.400 . 1 91 . 8 LYS HD3 H 1.814 . 1 92 . 8 LYS HD2 H 1.814 . 1 93 . 8 LYS C C 174.130 . 1 94 . 9 GLY N N 109.660 . 1 95 . 9 GLY H H 8.550 . 1 96 . 9 GLY CA C 43.087 . 1 97 . 9 GLY HA3 H 4.369 . 2 98 . 9 GLY HA2 H 4.022 . 2 99 . 9 GLY C C 168.780 . 1 100 . 10 ASP N N 120.989 . 1 101 . 10 ASP H H 8.294 . 1 102 . 10 ASP CA C 51.960 . 1 103 . 10 ASP HA H 4.603 . 1 104 . 10 ASP CB C 40.535 . 1 105 . 10 ASP HB3 H 2.684 . 2 106 . 10 ASP HB2 H 2.824 . 2 107 . 10 ASP C C 174.666 . 1 108 . 11 ALA N N 126.236 . 1 109 . 11 ALA H H 9.004 . 1 110 . 11 ALA CA C 53.600 . 1 111 . 11 ALA HA H 3.832 . 1 112 . 11 ALA CB C 16.300 . 1 113 . 11 ALA HB H 1.494 . 1 114 . 11 ALA C C 177.907 . 1 115 . 12 ASN N N 116.910 . 1 116 . 12 ASN H H 8.765 . 1 117 . 12 ASN CA C 54.389 . 1 118 . 12 ASN HA H 4.541 . 1 119 . 12 ASN CB C 35.642 . 1 120 . 12 ASN HB3 H 2.874 . 2 121 . 12 ASN HB2 H 3.006 . 2 122 . 12 ASN CG C 174.450 . 1 123 . 12 ASN ND2 N 113.720 . 1 124 . 12 ASN HD21 H 7.869 . 2 125 . 12 ASN HD22 H 7.049 . 2 126 . 12 ASN C C 176.023 . 1 127 . 13 THR N N 119.470 . 1 128 . 13 THR H H 8.234 . 1 129 . 13 THR CA C 64.460 . 1 130 . 13 THR HA H 3.974 . 1 131 . 13 THR CB C 65.520 . 1 132 . 13 THR HB H 4.229 . 1 133 . 13 THR CG2 C 19.590 . 1 134 . 13 THR HG2 H 1.189 . 1 135 . 13 THR C C 174.914 . 1 136 . 14 LEU N N 120.440 . 1 137 . 14 LEU H H 8.164 . 1 138 . 14 LEU CA C 56.040 . 1 139 . 14 LEU HA H 3.808 . 1 140 . 14 LEU CB C 39.330 . 1 141 . 14 LEU HB3 H 1.293 . 2 142 . 14 LEU HB2 H 1.625 . 2 143 . 14 LEU CG C 24.320 . 1 144 . 14 LEU HG H 1.538 . 1 145 . 14 LEU CD1 C 23.970 . 1 146 . 14 LEU HD1 H 0.629 . 2 147 . 14 LEU CD2 C 21.570 . 1 148 . 14 LEU HD2 H 0.634 . 2 149 . 14 LEU C C 176.073 . 1 150 . 15 LYS N N 118.900 . 1 151 . 15 LYS H H 7.972 . 1 152 . 15 LYS CA C 57.670 . 1 153 . 15 LYS HA H 3.872 . 1 154 . 15 LYS CB C 29.900 . 1 155 . 15 LYS HB3 H 2.099 . 1 156 . 15 LYS HB2 H 2.099 . 1 157 . 15 LYS CG C 22.900 . 1 158 . 15 LYS HG3 H 1.627 . 1 159 . 15 LYS HG2 H 1.627 . 1 160 . 15 LYS CD C 26.510 . 1 161 . 15 LYS HD3 H 1.672 . 1 162 . 15 LYS HD2 H 1.672 . 1 163 . 15 LYS CE C 39.450 . 1 164 . 15 LYS HE3 H 3.054 . 1 165 . 15 LYS HE2 H 3.054 . 1 166 . 15 LYS C C 176.990 . 1 167 . 16 CYS N N 116.910 . 1 168 . 16 CYS H H 7.542 . 1 169 . 16 CYS CA C 60.096 . 1 170 . 16 CYS HA H 4.261 . 1 171 . 16 CYS CB C 24.230 . 1 172 . 16 CYS HB3 H 3.054 . 2 173 . 16 CYS HB2 H 3.165 . 2 174 . 16 CYS C C 175.603 . 1 175 . 17 LEU N N 120.320 . 1 176 . 17 LEU H H 8.146 . 1 177 . 17 LEU CA C 55.000 . 1 178 . 17 LEU HA H 3.836 . 1 179 . 17 LEU CB C 39.469 . 1 180 . 17 LEU HB3 H 1.280 . 2 181 . 17 LEU HB2 H 1.617 . 2 182 . 17 LEU CD1 C 22.660 . 1 183 . 17 LEU HD1 H 0.949 . 2 184 . 17 LEU CD2 C 24.270 . 1 185 . 17 LEU HD2 H 0.904 . 2 186 . 17 LEU C C 174.880 . 1 187 . 18 ARG N N 116.294 . 1 188 . 18 ARG H H 7.954 . 1 189 . 18 ARG CA C 57.360 . 1 190 . 18 ARG HA H 3.177 . 1 191 . 18 ARG CB C 27.700 . 1 192 . 18 ARG HB3 H 1.890 . 2 193 . 18 ARG HB2 H 1.642 . 2 194 . 18 ARG CG C 26.011 . 1 195 . 18 ARG HG3 H 1.704 . 2 196 . 18 ARG HG2 H 1.508 . 2 197 . 18 ARG CD C 41.870 . 1 198 . 18 ARG HD3 H 3.307 . 1 199 . 18 ARG HD2 H 3.307 . 1 200 . 18 ARG C C 176.400 . 1 201 . 19 TYR N N 116.310 . 1 202 . 19 TYR H H 7.348 . 1 203 . 19 TYR CA C 58.750 . 1 204 . 19 TYR HA H 4.299 . 1 205 . 19 TYR CB C 35.600 . 1 206 . 19 TYR HB3 H 3.231 . 1 207 . 19 TYR HB2 H 3.231 . 1 208 . 19 TYR CD1 C 130.930 . 1 209 . 19 TYR HD1 H 7.263 . 1 210 . 19 TYR CE1 C 116.230 . 1 211 . 19 TYR HE1 H 6.942 . 1 212 . 19 TYR CE2 C 116.230 . 1 213 . 19 TYR HE2 H 6.942 . 1 214 . 19 TYR CD2 C 130.930 . 1 215 . 19 TYR HD2 H 7.263 . 1 216 . 19 TYR C C 176.561 . 1 217 . 20 ARG N N 118.980 . 1 218 . 20 ARG H H 7.724 . 1 219 . 20 ARG CA C 56.560 . 1 220 . 20 ARG HA H 4.233 . 1 221 . 20 ARG CB C 27.810 . 1 222 . 20 ARG HB3 H 2.128 . 1 223 . 20 ARG HB2 H 2.128 . 1 224 . 20 ARG CG C 25.415 . 1 225 . 20 ARG HG3 H 1.871 . 2 226 . 20 ARG HG2 H 2.009 . 2 227 . 20 ARG CD C 41.380 . 1 228 . 20 ARG HD3 H 3.391 . 2 229 . 20 ARG HD2 H 3.313 . 2 230 . 20 ARG C C 177.291 . 1 231 . 21 PHE N N 115.776 . 1 232 . 21 PHE H H 8.359 . 1 233 . 21 PHE CA C 54.424 . 1 234 . 21 PHE HA H 4.988 . 1 235 . 21 PHE CB C 34.480 . 1 236 . 21 PHE HB3 H 3.500 . 1 237 . 21 PHE HB2 H 3.500 . 1 238 . 21 PHE HD1 H 7.020 . 1 239 . 21 PHE HE1 H 6.716 . 1 240 . 21 PHE HZ H 7.028 . 1 241 . 21 PHE HE2 H 6.716 . 1 242 . 21 PHE HD2 H 7.020 . 1 243 . 21 PHE C C 176.460 . 1 244 . 22 LYS N N 120.633 . 1 245 . 22 LYS H H 7.802 . 1 246 . 22 LYS CA C 57.460 . 1 247 . 22 LYS HA H 4.392 . 1 248 . 22 LYS CB C 29.780 . 1 249 . 22 LYS HB3 H 2.030 . 1 250 . 22 LYS HB2 H 2.030 . 1 251 . 22 LYS CG C 22.687 . 1 252 . 22 LYS HG3 H 1.415 . 1 253 . 22 LYS HG2 H 1.415 . 1 254 . 22 LYS CD C 27.104 . 1 255 . 22 LYS HD3 H 1.799 . 1 256 . 22 LYS HD2 H 1.799 . 1 257 . 22 LYS HE3 H 3.003 . 1 258 . 22 LYS HE2 H 3.003 . 1 259 . 22 LYS C C 176.287 . 1 260 . 23 LYS N N 115.998 . 1 261 . 23 LYS H H 7.562 . 1 262 . 23 LYS CA C 55.090 . 1 263 . 23 LYS HA H 4.296 . 1 264 . 23 LYS CB C 29.970 . 1 265 . 23 LYS HB3 H 1.725 . 2 266 . 23 LYS HB2 H 1.811 . 2 267 . 23 LYS CG C 22.050 . 1 268 . 23 LYS HG3 H 1.268 . 1 269 . 23 LYS HG2 H 1.268 . 1 270 . 23 LYS CD C 26.702 . 1 271 . 23 LYS HD3 H 1.721 . 1 272 . 23 LYS HD2 H 1.721 . 1 273 . 23 LYS HE3 H 2.998 . 1 274 . 23 LYS HE2 H 2.998 . 1 275 . 23 LYS C C 174.719 . 1 276 . 24 HIS N N 118.580 . 1 277 . 24 HIS H H 8.079 . 1 278 . 24 HIS CA C 52.760 . 1 279 . 24 HIS HA H 5.212 . 1 280 . 24 HIS CB C 27.790 . 1 281 . 24 HIS HB3 H 3.021 . 2 282 . 24 HIS HB2 H 3.536 . 2 283 . 24 HIS CD2 C 120.680 . 1 284 . 24 HIS HD2 H 7.000 . 1 285 . 24 HIS CE1 C 135.670 . 1 286 . 24 HIS HE1 H 7.737 . 1 287 . 24 HIS C C 174.424 . 1 288 . 25 CYS N N 115.303 . 1 289 . 25 CYS H H 7.481 . 1 290 . 25 CYS CA C 58.089 . 1 291 . 25 CYS HA H 4.152 . 1 292 . 25 CYS CB C 25.055 . 1 293 . 25 CYS HB3 H 3.099 . 1 294 . 25 CYS HB2 H 3.099 . 1 295 . 25 CYS C C 172.393 . 1 296 . 26 THR N N 109.426 . 1 297 . 26 THR H H 7.834 . 1 298 . 26 THR CA C 60.420 . 1 299 . 26 THR HA H 4.487 . 1 300 . 26 THR CB C 66.368 . 1 301 . 26 THR HB H 4.575 . 1 302 . 26 THR CG2 C 19.880 . 1 303 . 26 THR HG2 H 1.355 . 1 304 . 26 THR C C 173.793 . 1 305 . 27 LEU N N 120.030 . 1 306 . 27 LEU H H 8.250 . 1 307 . 27 LEU CA C 52.330 . 1 308 . 27 LEU HA H 4.640 . 1 309 . 27 LEU CB C 41.190 . 1 310 . 27 LEU HB3 H 2.154 . 2 311 . 27 LEU HB2 H 2.291 . 2 312 . 27 LEU HG H 1.755 . 1 313 . 27 LEU CD1 C 23.310 . 1 314 . 27 LEU HD1 H 0.952 . 2 315 . 27 LEU CD2 C 21.210 . 1 316 . 27 LEU HD2 H 0.870 . 2 317 . 27 LEU C C 171.126 . 1 318 . 28 TYR N N 109.939 . 1 319 . 28 TYR H H 6.953 . 1 320 . 28 TYR CA C 53.970 . 1 321 . 28 TYR HA H 4.617 . 1 322 . 28 TYR CB C 37.230 . 1 323 . 28 TYR HB3 H 2.444 . 2 324 . 28 TYR HB2 H 2.619 . 2 325 . 28 TYR CD1 C 131.630 . 1 326 . 28 TYR HD1 H 6.650 . 1 327 . 28 TYR CE1 C 115.510 . 1 328 . 28 TYR HE1 H 6.783 . 1 329 . 28 TYR CE2 C 115.510 . 1 330 . 28 TYR HE2 H 6.783 . 1 331 . 28 TYR CD2 C 131.630 . 1 332 . 28 TYR HD2 H 6.650 . 1 333 . 28 TYR C C 172.080 . 1 334 . 29 THR N N 112.484 . 1 335 . 29 THR H H 8.910 . 1 336 . 29 THR CA C 60.920 . 1 337 . 29 THR HA H 4.284 . 1 338 . 29 THR CB C 66.350 . 1 339 . 29 THR HB H 4.030 . 1 340 . 29 THR CG2 C 20.700 . 1 341 . 29 THR HG2 H 1.167 . 1 342 . 29 THR C C 172.401 . 1 343 . 30 ALA N N 122.859 . 1 344 . 30 ALA H H 7.388 . 1 345 . 30 ALA CA C 49.510 . 1 346 . 30 ALA HA H 4.844 . 1 347 . 30 ALA CB C 20.180 . 1 348 . 30 ALA HB H 1.003 . 1 349 . 30 ALA C C 172.163 . 1 350 . 31 VAL N N 116.214 . 1 351 . 31 VAL H H 8.935 . 1 352 . 31 VAL CA C 56.830 . 1 353 . 31 VAL HA H 5.541 . 1 354 . 31 VAL CB C 32.380 . 1 355 . 31 VAL HB H 1.830 . 1 356 . 31 VAL CG2 C 20.150 . 1 357 . 31 VAL HG2 H 1.054 . 2 358 . 31 VAL CG1 C 17.430 . 1 359 . 31 VAL HG1 H 1.127 . 2 360 . 31 VAL C C 173.179 . 1 361 . 32 SER N N 127.650 . 1 362 . 32 SER H H 9.980 . 1 363 . 32 SER CA C 57.087 . 1 364 . 32 SER HA H 5.354 . 1 365 . 32 SER CB C 64.730 . 1 366 . 32 SER HB3 H 3.589 . 2 367 . 32 SER HB2 H 4.230 . 2 368 . 32 SER C C 172.933 . 1 369 . 33 SER N N 113.180 . 1 370 . 33 SER H H 8.697 . 1 371 . 33 SER CA C 56.500 . 1 372 . 33 SER HA H 4.390 . 1 373 . 33 SER CB C 61.380 . 1 374 . 33 SER HB3 H 3.195 . 2 375 . 33 SER HB2 H 4.333 . 2 376 . 33 SER C C 172.020 . 1 377 . 34 THR N N 117.850 . 1 378 . 34 THR H H 8.990 . 1 379 . 34 THR CA C 60.931 . 1 380 . 34 THR HA H 4.804 . 1 381 . 34 THR CB C 66.231 . 1 382 . 34 THR HB H 4.121 . 1 383 . 34 THR CG2 C 21.720 . 1 384 . 34 THR HG2 H 1.218 . 1 385 . 34 THR C C 173.110 . 1 386 . 35 TRP N N 129.342 . 1 387 . 35 TRP H H 9.672 . 1 388 . 35 TRP CA C 52.818 . 1 389 . 35 TRP HA H 4.865 . 1 390 . 35 TRP CB C 29.530 . 1 391 . 35 TRP HB3 H 2.708 . 2 392 . 35 TRP HB2 H 2.963 . 2 393 . 35 TRP CD1 C 126.700 . 1 394 . 35 TRP HD1 H 7.102 . 1 395 . 35 TRP NE1 N 126.010 . 1 396 . 35 TRP HE1 H 8.569 . 1 397 . 35 TRP CZ2 C 111.050 . 1 398 . 35 TRP HZ2 H 6.420 . 1 399 . 35 TRP CH2 C 119.800 . 1 400 . 35 TRP HH2 H 6.150 . 1 401 . 35 TRP HZ3 H 3.877 . 1 402 . 35 TRP CE3 C 116.870 . 1 403 . 35 TRP HE3 H 6.683 . 1 404 . 35 TRP C C 169.863 . 1 405 . 36 HIS N N 110.738 . 1 406 . 36 HIS H H 8.071 . 1 407 . 36 HIS CA C 52.510 . 1 408 . 36 HIS HA H 4.318 . 1 409 . 36 HIS CB C 29.920 . 1 410 . 36 HIS HB3 H 3.126 . 1 411 . 36 HIS HB2 H 3.126 . 1 412 . 36 HIS CD2 C 121.015 . 1 413 . 36 HIS HD2 H 6.842 . 1 414 . 36 HIS CE1 C 135.630 . 1 415 . 36 HIS HE1 H 7.980 . 1 416 . 36 HIS C C 172.002 . 1 417 . 37 TRP N N 119.580 . 1 418 . 37 TRP H H 8.822 . 1 419 . 37 TRP CA C 54.127 . 1 420 . 37 TRP HA H 5.280 . 1 421 . 37 TRP CB C 29.130 . 1 422 . 37 TRP HB3 H 3.058 . 2 423 . 37 TRP HB2 H 3.329 . 2 424 . 37 TRP CD1 C 125.990 . 1 425 . 37 TRP HD1 H 7.110 . 1 426 . 37 TRP NE1 N 128.490 . 1 427 . 37 TRP HE1 H 10.110 . 1 428 . 37 TRP CZ2 C 112.230 . 1 429 . 37 TRP HZ2 H 7.420 . 1 430 . 37 TRP CH2 C 122.310 . 1 431 . 37 TRP HH2 H 6.865 . 1 432 . 37 TRP CZ3 C 119.480 . 1 433 . 37 TRP HZ3 H 6.971 . 1 434 . 37 TRP CE3 C 118.510 . 1 435 . 37 TRP HE3 H 7.343 . 1 436 . 37 TRP C C 174.956 . 1 437 . 38 THR N N 114.860 . 1 438 . 38 THR H H 8.868 . 1 439 . 38 THR CA C 58.500 . 1 440 . 38 THR HA H 4.904 . 1 441 . 38 THR CB C 69.062 . 1 442 . 38 THR HB H 4.414 . 1 443 . 38 THR CG2 C 19.340 . 1 444 . 38 THR HG2 H 1.317 . 1 445 . 38 THR C C 172.150 . 1 446 . 39 GLY CA C 42.697 . 1 447 . 39 GLY HA3 H 4.553 . 2 448 . 39 GLY HA2 H 4.144 . 2 449 . 40 HIS N N 119.890 . 1 450 . 40 HIS H H 8.243 . 1 451 . 40 HIS CA C 53.500 . 1 452 . 40 HIS HA H 4.752 . 1 453 . 40 HIS CB C 28.730 . 1 454 . 40 HIS HB3 H 3.140 . 2 455 . 40 HIS HB2 H 3.220 . 2 456 . 40 HIS CD2 C 117.330 . 1 457 . 40 HIS HD2 H 6.968 . 1 458 . 40 HIS CE1 C 136.310 . 1 459 . 40 HIS HE1 H 7.762 . 1 460 . 40 HIS C C 173.220 . 1 461 . 41 ASN CA C 50.860 . 1 462 . 41 ASN HA H 4.735 . 1 463 . 41 ASN CB C 35.900 . 1 464 . 41 ASN HB3 H 2.708 . 2 465 . 41 ASN HB2 H 2.824 . 2 466 . 41 ASN CG C 175.430 . 1 467 . 41 ASN ND2 N 112.120 . 1 468 . 41 ASN HD21 H 7.563 . 2 469 . 41 ASN HD22 H 6.890 . 2 470 . 41 ASN C C 172.855 . 1 471 . 42 VAL N N 118.590 . 1 472 . 42 VAL H H 7.690 . 1 473 . 42 VAL CA C 60.106 . 1 474 . 42 VAL HA H 4.093 . 1 475 . 42 VAL CB C 30.480 . 1 476 . 42 VAL HB H 2.124 . 1 477 . 42 VAL CG2 C 19.250 . 1 478 . 42 VAL HG2 H 0.944 . 2 479 . 42 VAL CG1 C 18.250 . 1 480 . 42 VAL HG1 H 0.896 . 2 481 . 42 VAL C C 174.160 . 1 482 . 43 LYS CA C 54.680 . 1 483 . 43 LYS HA H 4.281 . 1 484 . 43 LYS CB C 30.470 . 1 485 . 43 LYS HB3 H 1.741 . 2 486 . 43 LYS HB2 H 1.708 . 2 487 . 43 LYS CG C 22.490 . 1 488 . 43 LYS HG3 H 1.330 . 1 489 . 43 LYS HG2 H 1.330 . 1 490 . 43 LYS CD C 26.602 . 1 491 . 43 LYS HD3 H 1.831 . 1 492 . 43 LYS HD2 H 1.831 . 1 493 . 43 LYS CE C 39.700 . 1 494 . 44 HIS CA C 55.000 . 1 495 . 44 HIS HA H 4.687 . 1 496 . 44 HIS CB C 28.670 . 1 497 . 44 HIS HB3 H 3.210 . 1 498 . 44 HIS HB2 H 3.210 . 1 499 . 44 HIS CD2 C 117.250 . 1 500 . 44 HIS HD2 H 7.071 . 1 501 . 44 HIS CE1 C 136.490 . 1 502 . 44 HIS HE1 H 7.799 . 1 503 . 44 HIS C C 173.880 . 1 504 . 45 LYS CA C 54.120 . 1 505 . 45 LYS HA H 4.437 . 1 506 . 45 LYS CB C 30.480 . 1 507 . 45 LYS HB3 H 1.944 . 2 508 . 45 LYS HB2 H 1.785 . 2 509 . 45 LYS CG C 22.370 . 1 510 . 45 LYS HG3 H 1.484 . 1 511 . 45 LYS HG2 H 1.484 . 1 512 . 45 LYS CD C 26.800 . 1 513 . 45 LYS HD3 H 1.704 . 1 514 . 45 LYS HD2 H 1.704 . 1 515 . 45 LYS CE C 39.790 . 1 516 . 45 LYS C C 174.390 . 1 517 . 46 SER N N 116.199 . 1 518 . 46 SER H H 8.044 . 1 519 . 46 SER CA C 56.018 . 1 520 . 46 SER HA H 4.509 . 1 521 . 46 SER CB C 62.001 . 1 522 . 46 SER HB3 H 3.789 . 2 523 . 46 SER HB2 H 3.861 . 2 524 . 46 SER C C 170.563 . 1 525 . 47 ALA N N 125.601 . 1 526 . 47 ALA H H 8.255 . 1 527 . 47 ALA CA C 48.970 . 1 528 . 47 ALA HA H 4.526 . 1 529 . 47 ALA CB C 18.231 . 1 530 . 47 ALA HB H 1.324 . 1 531 . 47 ALA C C 173.383 . 1 532 . 48 ILE N N 119.093 . 1 533 . 48 ILE H H 8.495 . 1 534 . 48 ILE CA C 58.162 . 1 535 . 48 ILE HA H 4.828 . 1 536 . 48 ILE CB C 38.430 . 1 537 . 48 ILE HB H -1.040 . 1 538 . 48 ILE CG1 C 24.630 . 2 539 . 48 ILE HG13 H 0.061 . 1 540 . 48 ILE HG12 H 0.809 . 1 541 . 48 ILE CD1 C 10.900 . 1 542 . 48 ILE HD1 H -0.489 . 1 543 . 48 ILE CG2 C 15.820 . 1 544 . 48 ILE HG2 H 0.050 . 1 545 . 48 ILE C C 172.775 . 1 546 . 49 VAL N N 121.500 . 1 547 . 49 VAL H H 8.458 . 1 548 . 49 VAL CA C 59.780 . 1 549 . 49 VAL HA H 4.011 . 1 550 . 49 VAL CB C 34.230 . 1 551 . 49 VAL HB H 1.805 . 1 552 . 49 VAL CG2 C 20.162 . 1 553 . 49 VAL HG2 H 1.021 . 2 554 . 49 VAL CG1 C 23.210 . 1 555 . 49 VAL HG1 H 0.947 . 2 556 . 49 VAL C C 171.976 . 1 557 . 50 THR N N 124.496 . 1 558 . 50 THR H H 9.246 . 1 559 . 50 THR CA C 59.059 . 1 560 . 50 THR HA H 5.618 . 1 561 . 50 THR CB C 68.512 . 1 562 . 50 THR HB H 3.670 . 1 563 . 50 THR CG2 C 20.710 . 1 564 . 50 THR HG2 H 1.437 . 1 565 . 50 THR C C 171.844 . 1 566 . 51 LEU N N 126.155 . 1 567 . 51 LEU H H 9.288 . 1 568 . 51 LEU CA C 53.308 . 1 569 . 51 LEU HA H 5.507 . 1 570 . 51 LEU CB C 42.891 . 1 571 . 51 LEU HB3 H 1.043 . 2 572 . 51 LEU HB2 H 1.432 . 2 573 . 51 LEU CG C 27.170 . 1 574 . 51 LEU HG H 1.468 . 1 575 . 51 LEU CD1 C 23.960 . 1 576 . 51 LEU HD1 H 0.662 . 2 577 . 51 LEU CD2 C 24.780 . 1 578 . 51 LEU HD2 H -0.121 . 2 579 . 51 LEU C C 173.712 . 1 580 . 52 THR N N 107.446 . 1 581 . 52 THR H H 8.157 . 1 582 . 52 THR CA C 56.604 . 1 583 . 52 THR HA H 5.026 . 1 584 . 52 THR CB C 68.796 . 1 585 . 52 THR HB H 4.007 . 1 586 . 52 THR CG2 C 20.410 . 1 587 . 52 THR HG2 H 0.899 . 1 588 . 52 THR C C 171.059 . 1 589 . 53 TYR N N 115.093 . 1 590 . 53 TYR H H 7.330 . 1 591 . 53 TYR CA C 54.936 . 1 592 . 53 TYR HA H 4.925 . 1 593 . 53 TYR CB C 40.883 . 1 594 . 53 TYR HB3 H 2.357 . 2 595 . 53 TYR HB2 H 3.661 . 2 596 . 53 TYR CD1 C 130.850 . 1 597 . 53 TYR HD1 H 6.780 . 1 598 . 53 TYR CE1 C 115.260 . 1 599 . 53 TYR HE1 H 6.390 . 1 600 . 53 TYR CE2 C 115.260 . 1 601 . 53 TYR HE2 H 6.390 . 1 602 . 53 TYR CD2 C 130.850 . 1 603 . 53 TYR HD2 H 6.780 . 1 604 . 53 TYR C C 173.730 . 1 605 . 54 ASP N N 119.419 . 1 606 . 54 ASP H H 9.479 . 1 607 . 54 ASP CA C 53.037 . 1 608 . 54 ASP HA H 4.663 . 1 609 . 54 ASP CB C 39.947 . 1 610 . 54 ASP HB3 H 2.645 . 2 611 . 54 ASP HB2 H 2.730 . 2 612 . 54 ASP C C 174.459 . 1 613 . 55 SER N N 105.881 . 1 614 . 55 SER H H 7.539 . 1 615 . 55 SER CA C 54.675 . 1 616 . 55 SER HA H 4.856 . 1 617 . 55 SER CB C 63.370 . 1 618 . 55 SER HB3 H 4.340 . 1 619 . 55 SER HB2 H 4.340 . 1 620 . 55 SER C C 172.539 . 1 621 . 56 GLU N N 121.727 . 1 622 . 56 GLU H H 9.594 . 1 623 . 56 GLU CA C 58.471 . 1 624 . 56 GLU HA H 3.802 . 1 625 . 56 GLU CB C 27.212 . 1 626 . 56 GLU HB3 H 2.176 . 2 627 . 56 GLU HB2 H 2.360 . 2 628 . 56 GLU CG C 36.200 . 1 629 . 56 GLU HG3 H 2.324 . 2 630 . 56 GLU HG2 H 2.545 . 2 631 . 56 GLU CD C 181.080 . 1 632 . 56 GLU C C 175.943 . 1 633 . 57 TRP N N 119.871 . 1 634 . 57 TRP H H 8.436 . 1 635 . 57 TRP CA C 58.911 . 1 636 . 57 TRP HA H 4.448 . 1 637 . 57 TRP CB C 26.341 . 1 638 . 57 TRP HB3 H 3.354 . 2 639 . 57 TRP HB2 H 3.513 . 2 640 . 57 TRP CD1 C 125.350 . 1 641 . 57 TRP HD1 H 7.378 . 1 642 . 57 TRP NE1 N 129.520 . 1 643 . 57 TRP HE1 H 10.200 . 1 644 . 57 TRP CZ2 C 112.560 . 1 645 . 57 TRP HZ2 H 7.468 . 1 646 . 57 TRP CH2 C 122.430 . 1 647 . 57 TRP HH2 H 7.245 . 1 648 . 57 TRP CZ3 C 119.650 . 1 649 . 57 TRP HZ3 H 7.197 . 1 650 . 57 TRP CE3 C 118.430 . 1 651 . 57 TRP HE3 H 7.528 . 1 652 . 57 TRP C C 175.976 . 1 653 . 58 GLN N N 120.896 . 1 654 . 58 GLN H H 8.345 . 1 655 . 58 GLN CA C 57.148 . 1 656 . 58 GLN HA H 3.613 . 1 657 . 58 GLN CB C 27.668 . 1 658 . 58 GLN HB3 H 2.302 . 2 659 . 58 GLN HB2 H 2.601 . 2 660 . 58 GLN CG C 31.860 . 1 661 . 58 GLN HG3 H 2.551 . 2 662 . 58 GLN HG2 H 2.837 . 2 663 . 58 GLN CD C 176.330 . 1 664 . 58 GLN NE2 N 110.890 . 1 665 . 58 GLN HE21 H 7.096 . 2 666 . 58 GLN HE22 H 6.371 . 2 667 . 58 GLN C C 175.230 . 1 668 . 59 ARG N N 117.975 . 1 669 . 59 ARG H H 7.353 . 1 670 . 59 ARG CA C 57.130 . 1 671 . 59 ARG HA H 2.989 . 1 672 . 59 ARG CB C 27.640 . 1 673 . 59 ARG HB3 H 2.027 . 1 674 . 59 ARG HB2 H 2.027 . 1 675 . 59 ARG CG C 22.360 . 1 676 . 59 ARG HG3 H 0.624 . 2 677 . 59 ARG HG2 H 0.662 . 2 678 . 59 ARG CD C 41.930 . 1 679 . 59 ARG HD3 H 2.380 . 2 680 . 59 ARG HD2 H 2.946 . 2 681 . 59 ARG C C 175.073 . 1 682 . 60 ASP N N 118.588 . 1 683 . 60 ASP H H 8.114 . 1 684 . 60 ASP CA C 55.035 . 1 685 . 60 ASP HA H 4.356 . 1 686 . 60 ASP CB C 37.562 . 1 687 . 60 ASP HB3 H 2.593 . 2 688 . 60 ASP HB2 H 2.819 . 2 689 . 60 ASP C C 177.854 . 1 690 . 61 GLN N N 120.326 . 1 691 . 61 GLN H H 8.031 . 1 692 . 61 GLN CA C 56.206 . 1 693 . 61 GLN HA H 3.844 . 1 694 . 61 GLN CB C 26.140 . 1 695 . 61 GLN HB3 H 1.890 . 2 696 . 61 GLN HB2 H 2.019 . 2 697 . 61 GLN CG C 30.485 . 1 698 . 61 GLN HG3 H 1.347 . 2 699 . 61 GLN HG2 H 1.578 . 2 700 . 61 GLN CD C 177.800 . 1 701 . 61 GLN NE2 N 112.470 . 1 702 . 61 GLN HE21 H 6.671 . 2 703 . 61 GLN HE22 H 6.644 . 2 704 . 61 GLN C C 176.297 . 1 705 . 62 PHE N N 120.683 . 1 706 . 62 PHE H H 8.694 . 1 707 . 62 PHE CA C 60.114 . 1 708 . 62 PHE HA H 3.958 . 1 709 . 62 PHE CB C 36.010 . 1 710 . 62 PHE HB3 H 3.549 . 2 711 . 62 PHE HB2 H 4.066 . 2 712 . 62 PHE CD1 C 130.095 . 1 713 . 62 PHE HD1 H 7.240 . 1 714 . 62 PHE CE1 C 130.850 . 1 715 . 62 PHE HE1 H 6.700 . 1 716 . 62 PHE CZ C 128.300 . 1 717 . 62 PHE HZ H 7.051 . 1 718 . 62 PHE CE2 C 130.850 . 1 719 . 62 PHE HE2 H 6.700 . 1 720 . 62 PHE CD2 C 130.095 . 1 721 . 62 PHE HD2 H 7.240 . 1 722 . 62 PHE C C 174.655 . 1 723 . 63 LEU N N 115.770 . 1 724 . 63 LEU H H 8.432 . 1 725 . 63 LEU CA C 54.467 . 1 726 . 63 LEU HA H 4.112 . 1 727 . 63 LEU CB C 38.970 . 1 728 . 63 LEU HB3 H 1.545 . 2 729 . 63 LEU HB2 H 1.923 . 2 730 . 63 LEU CG C 25.030 . 1 731 . 63 LEU HG H 1.980 . 1 732 . 63 LEU CD1 C 20.190 . 1 733 . 63 LEU HD1 H 1.031 . 2 734 . 63 LEU CD2 C 23.410 . 1 735 . 63 LEU HD2 H 0.889 . 2 736 . 63 LEU C C 176.866 . 1 737 . 64 SER N N 111.919 . 1 738 . 64 SER H H 7.798 . 1 739 . 64 SER CA C 57.650 . 1 740 . 64 SER HA H 4.418 . 1 741 . 64 SER CB C 61.460 . 1 742 . 64 SER HB3 H 3.948 . 2 743 . 64 SER HB2 H 4.012 . 2 744 . 64 SER C C 173.555 . 1 745 . 65 GLN N N 117.729 . 1 746 . 65 GLN H H 7.648 . 1 747 . 65 GLN CA C 54.730 . 1 748 . 65 GLN HA H 4.281 . 1 749 . 65 GLN CB C 28.340 . 1 750 . 65 GLN HB3 H 1.703 . 2 751 . 65 GLN HB2 H 1.958 . 2 752 . 65 GLN CG C 32.115 . 1 753 . 65 GLN HG3 H 2.307 . 2 754 . 65 GLN HG2 H 2.387 . 2 755 . 65 GLN CD C 177.870 . 1 756 . 65 GLN NE2 N 111.410 . 1 757 . 65 GLN HE21 H 7.270 . 2 758 . 65 GLN HE22 H 6.790 . 2 759 . 65 GLN C C 174.107 . 1 760 . 66 VAL N N 119.080 . 1 761 . 66 VAL H H 7.738 . 1 762 . 66 VAL CA C 59.820 . 1 763 . 66 VAL HA H 3.643 . 1 764 . 66 VAL CB C 29.090 . 1 765 . 66 VAL HB H 1.256 . 1 766 . 66 VAL CG2 C 17.707 . 1 767 . 66 VAL HG2 H 0.005 . 2 768 . 66 VAL CG1 C 18.520 . 1 769 . 66 VAL HG1 H 0.441 . 2 770 . 66 VAL C C 172.569 . 1 771 . 67 LYS N N 124.890 . 1 772 . 67 LYS H H 8.113 . 1 773 . 67 LYS CA C 53.380 . 1 774 . 67 LYS HA H 4.269 . 1 775 . 67 LYS CB C 29.584 . 1 776 . 67 LYS HB3 H 1.733 . 2 777 . 67 LYS HB2 H 1.804 . 2 778 . 67 LYS CG C 22.330 . 1 779 . 67 LYS HG3 H 1.351 . 1 780 . 67 LYS HG2 H 1.351 . 1 781 . 67 LYS CD C 26.410 . 1 782 . 67 LYS HD3 H 1.695 . 1 783 . 67 LYS HD2 H 1.695 . 1 784 . 67 LYS C C 173.698 . 1 785 . 68 ILE N N 126.600 . 1 786 . 68 ILE H H 8.534 . 1 787 . 68 ILE CA C 54.750 . 1 788 . 68 ILE HA H 4.579 . 1 789 . 68 ILE CB C 36.990 . 1 790 . 68 ILE HB H 1.921 . 1 791 . 68 ILE CG1 C 25.060 . 2 792 . 68 ILE HG13 H 1.322 . 1 793 . 68 ILE HG12 H 1.605 . 1 794 . 68 ILE CD1 C 9.650 . 1 795 . 68 ILE HD1 H 0.917 . 1 796 . 68 ILE CG2 C 14.610 . 1 797 . 68 ILE HG2 H 1.031 . 1 798 . 68 ILE C C 172.800 . 1 799 . 69 PRO CA C 60.645 . 1 800 . 69 PRO HA H 4.606 . 1 801 . 69 PRO CB C 30.642 . 1 802 . 69 PRO HB3 H 2.029 . 2 803 . 69 PRO HB2 H 2.542 . 2 804 . 69 PRO CG C 24.790 . 1 805 . 69 PRO HG3 H 1.979 . 2 806 . 69 PRO HG2 H 2.124 . 2 807 . 69 PRO CD C 49.510 . 1 808 . 69 PRO HD3 H 3.989 . 2 809 . 69 PRO HD2 H 3.554 . 2 810 . 69 PRO C C 175.419 . 1 811 . 70 LYS N N 118.700 . 1 812 . 70 LYS H H 8.727 . 1 813 . 70 LYS CA C 55.759 . 1 814 . 70 LYS HA H 4.372 . 1 815 . 70 LYS CB C 29.680 . 1 816 . 70 LYS HB3 H 1.998 . 2 817 . 70 LYS HB2 H 2.052 . 2 818 . 70 LYS CG C 22.830 . 1 819 . 70 LYS HG3 H 1.663 . 1 820 . 70 LYS HG2 H 1.663 . 1 821 . 70 LYS HD3 H 3.020 . 1 822 . 70 LYS HD2 H 3.020 . 1 823 . 70 LYS C C 174.749 . 1 824 . 71 THR N N 105.218 . 1 825 . 71 THR H H 7.140 . 1 826 . 71 THR CA C 59.560 . 1 827 . 71 THR HA H 4.250 . 1 828 . 71 THR CB C 66.130 . 1 829 . 71 THR HB H 4.569 . 1 830 . 71 THR CG2 C 20.420 . 1 831 . 71 THR HG2 H 1.338 . 1 832 . 71 THR C C 172.274 . 1 833 . 72 ILE N N 124.884 . 1 834 . 72 ILE H H 7.863 . 1 835 . 72 ILE CA C 54.672 . 1 836 . 72 ILE HA H 4.801 . 1 837 . 72 ILE CB C 35.090 . 1 838 . 72 ILE HB H 2.218 . 1 839 . 72 ILE CG1 C 24.760 . 2 840 . 72 ILE HG12 H 1.573 . 1 841 . 72 ILE CD1 C 7.910 . 1 842 . 72 ILE HD1 H 0.727 . 1 843 . 72 ILE CG2 C 16.620 . 1 844 . 72 ILE HG2 H 0.806 . 1 845 . 72 ILE C C 172.991 . 1 846 . 73 THR N N 121.360 . 1 847 . 73 THR H H 9.006 . 1 848 . 73 THR CA C 59.850 . 1 849 . 73 THR HA H 4.534 . 1 850 . 73 THR CB C 67.996 . 1 851 . 73 THR HB H 4.141 . 1 852 . 73 THR CG2 C 19.080 . 1 853 . 73 THR HG2 H 1.296 . 1 854 . 73 THR C C 171.529 . 1 855 . 74 VAL N N 127.071 . 1 856 . 74 VAL H H 8.819 . 1 857 . 74 VAL CA C 59.540 . 1 858 . 74 VAL HA H 4.723 . 1 859 . 74 VAL CB C 31.292 . 1 860 . 74 VAL HB H 2.117 . 1 861 . 74 VAL CG2 C 19.200 . 1 862 . 74 VAL HG2 H 0.939 . 2 863 . 74 VAL CG1 C 19.400 . 1 864 . 74 VAL HG1 H 1.013 . 2 865 . 74 VAL C C 174.203 . 1 866 . 75 SER N N 123.038 . 1 867 . 75 SER H H 9.138 . 1 868 . 75 SER CA C 54.669 . 1 869 . 75 SER HA H 5.169 . 1 870 . 75 SER CB C 63.096 . 1 871 . 75 SER HB3 H 3.862 . 2 872 . 75 SER HB2 H 4.091 . 2 873 . 75 SER C C 171.290 . 1 874 . 76 THR N N 113.150 . 1 875 . 76 THR H H 8.685 . 1 876 . 76 THR CA C 57.386 . 1 877 . 76 THR HA H 4.963 . 1 878 . 76 THR CB C 68.236 . 1 879 . 76 THR HB H 4.184 . 1 880 . 76 THR CG2 C 19.330 . 1 881 . 76 THR HG2 H 1.169 . 1 882 . 76 THR C C 171.802 . 1 883 . 77 GLY N N 107.333 . 1 884 . 77 GLY H H 7.445 . 1 885 . 77 GLY CA C 43.510 . 1 886 . 77 GLY HA3 H 4.183 . 2 887 . 77 GLY HA2 H 4.323 . 2 888 . 77 GLY C C 170.176 . 1 889 . 78 PHE N N 119.762 . 1 890 . 78 PHE H H 9.058 . 1 891 . 78 PHE CA C 54.401 . 1 892 . 78 PHE HA H 5.698 . 1 893 . 78 PHE CB C 42.954 . 1 894 . 78 PHE HB3 H 2.848 . 2 895 . 78 PHE HB2 H 3.041 . 2 896 . 78 PHE CD1 C 129.200 . 1 897 . 78 PHE HD1 H 7.403 . 1 898 . 78 PHE CE1 C 130.010 . 1 899 . 78 PHE HE1 H 7.095 . 1 900 . 78 PHE CE2 C 130.010 . 1 901 . 78 PHE HE2 H 7.095 . 1 902 . 78 PHE CD2 C 129.200 . 1 903 . 78 PHE HD2 H 7.403 . 1 904 . 78 PHE C C 172.243 . 1 905 . 79 MET N N 118.217 . 1 906 . 79 MET H H 9.303 . 1 907 . 79 MET CA C 53.428 . 1 908 . 79 MET HA H 5.239 . 1 909 . 79 MET CB C 36.610 . 1 910 . 79 MET HB3 H 2.259 . 1 911 . 79 MET HB2 H 2.259 . 1 912 . 79 MET HG3 H 2.868 . 2 913 . 79 MET HG2 H 2.590 . 2 914 . 79 MET CE C 14.480 . 1 915 . 79 MET HE H 2.354 . 1 916 . 79 MET C C 172.530 . 1 917 . 80 SER N N 121.742 . 1 918 . 80 SER H H 9.098 . 1 919 . 80 SER CA C 56.272 . 1 920 . 80 SER HA H 4.991 . 1 921 . 80 SER CB C 61.170 . 1 922 . 80 SER HB3 H 3.839 . 2 923 . 80 SER HB2 H 4.207 . 2 924 . 80 SER C C 170.528 . 1 925 . 81 ILE N N 129.722 . 1 926 . 81 ILE H H 8.346 . 1 927 . 81 ILE CA C 60.100 . 1 928 . 81 ILE HA H 4.391 . 1 929 . 81 ILE CB C 37.540 . 1 930 . 81 ILE HB H 1.920 . 1 931 . 81 ILE CG1 C 25.560 . 2 932 . 81 ILE HG13 H 1.490 . 1 933 . 81 ILE HG12 H 1.324 . 1 934 . 81 ILE CD1 C 11.450 . 1 935 . 81 ILE HD1 H 0.668 . 1 936 . 81 ILE CG2 C 15.530 . 1 937 . 81 ILE HG2 H 0.985 . 1 938 . 81 ILE C C 178.310 . 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H . _Mol_system_component_name 'E2C HPV-16, chain 1' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 4 ILE H 4 ILE HA 8.8 . . 2.0 2 3JHNHA 5 VAL H 5 VAL HA 8.6 . . 2.0 3 3JHNHA 6 HIS H 6 HIS HA 9.6 . . 2.0 4 3JHNHA 7 LEU H 7 LEU HA 10.0 . . 2.0 5 3JHNHA 8 LYS H 8 LYS HA 8.9 . . 2.0 6 3JHNHA 10 ASP H 10 ASP HA 4.8 . . 2.0 7 3JHNHA 11 ALA H 11 ALA HA 3.0 . . 2.0 8 3JHNHA 13 THR H 13 THR HA 3.9 . . 2.0 9 3JHNHA 15 LYS H 15 LYS HA 4.1 . . 2.0 10 3JHNHA 16 CYS H 16 CYS HA 5.5 . . 2.0 11 3JHNHA 17 LEU H 17 LEU HA 4.0 . . 2.0 12 3JHNHA 18 ARG H 18 ARG HA 2.6 . . 2.0 13 3JHNHA 19 TYR H 19 TYR HA 4.8 . . 2.0 14 3JHNHA 21 PHE H 21 PHE HA 5.0 . . 2.0 15 3JHNHA 22 LYS H 22 LYS HA 4.6 . . 2.0 16 3JHNHA 23 LYS H 23 LYS HA 6.2 . . 2.0 17 3JHNHA 24 HIS H 24 HIS HA 8.7 . . 2.0 18 3JHNHA 25 CYS H 25 CYS HA 3.8 . . 2.0 19 3JHNHA 26 THR H 26 THR HA 8.9 . . 2.0 20 3JHNHA 27 LEU H 27 LEU HA 8.4 . . 2.0 21 3JHNHA 29 THR H 29 THR HA 9.1 . . 2.0 22 3JHNHA 30 ALA H 30 ALA HA 7.0 . . 2.0 23 3JHNHA 31 VAL H 31 VAL HA 8.1 . . 2.0 24 3JHNHA 33 SER H 33 SER HA 4.3 . . 2.0 25 3JHNHA 34 THR H 34 THR HA 5.2 . . 2.0 26 3JHNHA 35 TRP H 35 TRP HA 8.5 . . 2.0 27 3JHNHA 36 HIS H 36 HIS HA 6.3 . . 2.0 28 3JHNHA 37 TRP H 37 TRP HA 6.8 . . 2.0 29 3JHNHA 48 ILE H 48 ILE HA 8.9 . . 2.0 30 3JHNHA 50 THR H 50 THR HA 8.6 . . 2.0 31 3JHNHA 51 LEU H 51 LEU HA 9.5 . . 2.0 32 3JHNHA 52 THR H 52 THR HA 8.9 . . 2.0 33 3JHNHA 57 TRP H 57 TRP HA 3.4 . . 2.0 34 3JHNHA 58 GLN H 58 GLN HA 4.0 . . 2.0 35 3JHNHA 59 ARG H 59 ARG HA 4.0 . . 2.0 36 3JHNHA 60 ASP H 60 ASP HA 4.3 . . 2.0 37 3JHNHA 61 GLN H 61 GLN HA 4.9 . . 2.0 38 3JHNHA 62 PHE H 62 PHE HA 3.6 . . 2.0 39 3JHNHA 63 LEU H 63 LEU HA 4.1 . . 2.0 40 3JHNHA 68 ILE H 68 ILE HA 8.0 . . 2.0 41 3JHNHA 71 THR H 71 THR HA 7.5 . . 2.0 42 3JHNHA 72 ILE H 72 ILE HA 8.6 . . 2.0 43 3JHNHA 73 THR H 73 THR HA 8.7 . . 2.0 44 3JHNHA 74 VAL H 74 VAL HA 8.4 . . 2.0 45 3JHNHA 75 SER H 75 SER HA 9.2 . . 2.0 46 3JHNHA 76 THR H 76 THR HA 9.8 . . 2.0 47 3JHNHA 78 PHE H 78 PHE HA 8.4 . . 2.0 stop_ save_