data_6997 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural Insights of the Specificity and Catalysis of a Dimeric Viral SET Domain Histone H3 Lysine-27 Methyltransferase ; _BMRB_accession_number 6997 _BMRB_flat_file_name bmr6997.str _Entry_type original _Submission_date 2006-02-21 _Accession_date 2006-02-21 _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 Qian Chengmin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 681 "13C chemical shifts" 364 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-07 original author . stop_ _Original_release_date 2007-02-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Insights of the Specificity and Catalysis of a Viral Histone H3 Lysine 27 Methyltransferase. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16603186 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Qian Chengmin . . 2 Wang Xueqi . . 3 Manzur Karishma . . 4 Sachchidanand . . . 5 Farooq Amjad . . 6 Zeng Lei . . 7 Wang Rong . . 8 Zhou Ming-Ming . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 359 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 86 _Page_last 89 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'vSET complex with meK27 H3 Pept and cofactor product SAH' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label vSET $vSET me_K27_H3_Peptide $me_K27_H3_Peptide SAH $SAH stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_vSET _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common '13C/15N vSET complex' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; MFNDRVIVKKSPLGGYGVFA RKSFEKGELVEECLCIVRHN DDWGTALEDYLFSRKNMSAM ALGFGAIFNHSKDPNARHEL TAGLKRMRIFTIKPIAIGEE ITISYGDDYWLSRPRLTQN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PHE 3 ASN 4 ASP 5 ARG 6 VAL 7 ILE 8 VAL 9 LYS 10 LYS 11 SER 12 PRO 13 LEU 14 GLY 15 GLY 16 TYR 17 GLY 18 VAL 19 PHE 20 ALA 21 ARG 22 LYS 23 SER 24 PHE 25 GLU 26 LYS 27 GLY 28 GLU 29 LEU 30 VAL 31 GLU 32 GLU 33 CYS 34 LEU 35 CYS 36 ILE 37 VAL 38 ARG 39 HIS 40 ASN 41 ASP 42 ASP 43 TRP 44 GLY 45 THR 46 ALA 47 LEU 48 GLU 49 ASP 50 TYR 51 LEU 52 PHE 53 SER 54 ARG 55 LYS 56 ASN 57 MET 58 SER 59 ALA 60 MET 61 ALA 62 LEU 63 GLY 64 PHE 65 GLY 66 ALA 67 ILE 68 PHE 69 ASN 70 HIS 71 SER 72 LYS 73 ASP 74 PRO 75 ASN 76 ALA 77 ARG 78 HIS 79 GLU 80 LEU 81 THR 82 ALA 83 GLY 84 LEU 85 LYS 86 ARG 87 MET 88 ARG 89 ILE 90 PHE 91 THR 92 ILE 93 LYS 94 PRO 95 ILE 96 ALA 97 ILE 98 GLY 99 GLU 100 GLU 101 ILE 102 THR 103 ILE 104 SER 105 TYR 106 GLY 107 ASP 108 ASP 109 TYR 110 TRP 111 LEU 112 SER 113 ARG 114 PRO 115 ARG 116 LEU 117 THR 118 GLN 119 ASN 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 PDB 2G46 "Structure Of Vset In Complex With Mek27 H3 Pept. And Cofactor Product Sah" 100.00 21 100.00 100.00 1.77e-02 PDB 3AVR "Catalytic Fragment Of UtxKDM6A BOUND WITH HISTONE H3K27ME3 PEPTIDE, N-Oxyalylglycine, And Ni(Ii)" 80.95 22 100.00 100.00 8.30e+00 PDB 4V2W "Jmjd2a Complexed With Ni(ii), Nog And Histone H3k27me3 Peptide (16-35)" 85.71 20 100.00 100.00 9.77e-01 DBJ BAM62356 "histone 3, partial [Anisodevonia ohshimai]" 100.00 109 100.00 100.00 8.86e-03 GB AAY18719 "histone 3 [Dilocarcinus laevifrons]" 100.00 102 100.00 100.00 8.91e-03 GB ABB83163 "histone H3 [Pomacea bridgesi]" 95.24 91 100.00 100.00 5.00e-02 GB ABL95239 "histone H3 [Anelosimus studiosus]" 100.00 117 100.00 100.00 7.80e-03 GB ABL95241 "histone H3 [Anelosimus studiosus]" 100.00 118 100.00 100.00 8.17e-03 GB ABN80289 "histone H3 [Plexippus paykulli]" 100.00 116 100.00 100.00 8.31e-03 stop_ save_ save_me_K27_H3_Peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common me_K27_H3_Peptide _Molecular_mass . _Mol_thiol_state 'all free' _Details . _Residue_count 21 _Mol_residue_sequence ; GKAPRKQLATKAARXSAPAT G ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 201 GLY 2 202 LYS 3 203 ALA 4 204 PRO 5 205 ARG 6 206 LYS 7 207 GLN 8 208 LEU 9 209 ALA 10 210 THR 11 211 LYS 12 212 ALA 13 213 ALA 14 214 ARG 15 215 MEK 16 216 SER 17 217 ALA 18 218 PRO 19 219 ALA 20 220 THR 21 221 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_SAH _Saveframe_category ligand _Mol_type "non-polymer (L-PEPTIDE LINKING)" _Name_common "SAH (S-ADENOSYL-L-HOMOCYSTEINE)" _BMRB_code . _PDB_code SAH _Molecular_mass 384.411 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Sep 29 17:18:30 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? SD SD S . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HXT HXT H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN61 HN61 H . 0 . ? HN62 HN62 H . 0 . ? H2 H2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N HN1 ? ? SING N HN2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CG SD ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING SD C5' ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? SING C6 N6 ? ? DOUB C6 N1 ? ? SING N6 HN61 ? ? SING N6 HN62 ? ? SING N1 C2 ? ? DOUB C2 N3 ? ? SING C2 H2 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $vSET 'Paramecium bursaria' 74790 Viruses . Paramecium bursaria 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 $vSET '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 _Isotopic_labeling $vSET 5.0 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HN(CO)CACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CACB _Sample_label $sample_1 save_ save_(H)C(CO)NH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name (H)C(CO)NH-TOCSY _Sample_label $sample_1 save_ save_HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_1 save_ save_2D_ROESY_and_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ROESY and TOCSY' _Sample_label $sample_1 save_ save_15N_or_13C-edited_3D_NOESY_or_2D_homonuclear_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N or 13C-edited 3D NOESY or 2D homonuclear NOESY' _Sample_label $sample_1 save_ save_3D_13C-F1_edited_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-F1 edited' _Sample_label $sample_1 save_ save_13C/15N-F3_filtered_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/15N-F3 filtered NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '13C/15N labeled in pH=6.5, at 310K' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH temperature 310 . 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0.00 external indirect cylindrical 'outside sample' perpendicular 1.0 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name vSET _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 MET HA H 3.84 0.03 1 2 1 1 MET HB2 H 1.84 0.03 1 3 1 1 MET HB3 H 2.50 0.03 1 4 1 1 MET HG2 H 2.51 0.03 1 5 1 1 MET HG3 H 2.72 0.03 1 6 1 1 MET HE H 1.77 0.03 1 7 1 1 MET CA C 55.35 0.30 1 8 1 1 MET CB C 35.63 0.30 1 9 1 1 MET CG C 32.33 0.30 1 10 1 1 MET CE C 16.16 0.30 1 11 2 2 PHE HA H 5.44 0.03 1 12 2 2 PHE HB2 H 3.49 0.03 1 13 2 2 PHE HB3 H 3.59 0.03 1 14 2 2 PHE HD1 H 7.22 0.03 3 15 2 2 PHE HE1 H 7.20 0.03 3 16 2 2 PHE HZ H 6.87 0.03 1 17 2 2 PHE CA C 55.99 0.30 1 18 2 2 PHE CB C 41.30 0.30 1 19 2 2 PHE CD1 C 131.72 0.30 3 20 2 2 PHE CE1 C 132.59 0.30 3 21 2 2 PHE CZ C 128.92 0.30 1 22 3 3 ASN H H 9.43 0.03 1 23 3 3 ASN HA H 5.14 0.03 1 24 3 3 ASN HB2 H 3.45 0.03 1 25 3 3 ASN HB3 H 3.74 0.03 1 26 3 3 ASN CA C 53.10 0.30 1 27 3 3 ASN CB C 38.84 0.30 1 28 3 3 ASN N N 120.30 0.30 1 29 4 4 ASP H H 9.17 0.03 1 30 4 4 ASP HA H 4.67 0.03 1 31 4 4 ASP HB2 H 2.95 0.03 1 32 4 4 ASP HB3 H 3.40 0.03 1 33 4 4 ASP CA C 56.59 0.30 1 34 4 4 ASP CB C 40.81 0.30 1 35 4 4 ASP N N 116.14 0.30 1 36 5 5 ARG H H 9.03 0.03 1 37 5 5 ARG HA H 4.42 0.03 1 38 5 5 ARG HB3 H 2.28 0.03 1 39 5 5 ARG HG2 H 1.45 0.03 1 40 5 5 ARG HG3 H 1.64 0.03 1 41 5 5 ARG HD2 H 2.46 0.03 1 42 5 5 ARG HD3 H 2.91 0.03 1 43 5 5 ARG CA C 58.56 0.30 1 44 5 5 ARG CB C 33.57 0.30 1 45 5 5 ARG CG C 28.73 0.30 1 46 5 5 ARG N N 117.53 0.30 1 47 6 6 VAL H H 8.65 0.03 1 48 6 6 VAL HA H 5.67 0.03 1 49 6 6 VAL HB H 2.10 0.03 1 50 6 6 VAL HG1 H 0.87 0.03 1 51 6 6 VAL HG2 H 0.50 0.03 1 52 6 6 VAL CA C 59.20 0.30 1 53 6 6 VAL CB C 37.11 0.30 1 54 6 6 VAL CG1 C 22.82 0.30 1 55 6 6 VAL CG2 C 18.37 0.30 1 56 6 6 VAL N N 113.01 0.30 1 57 7 7 ILE H H 9.07 0.03 1 58 7 7 ILE HA H 4.96 0.03 1 59 7 7 ILE HB H 1.74 0.03 1 60 7 7 ILE HG12 H 1.89 0.03 1 61 7 7 ILE HG13 H 1.11 0.03 1 62 7 7 ILE HG2 H 0.98 0.03 1 63 7 7 ILE HD1 H 0.92 0.03 1 64 7 7 ILE CA C 59.70 0.30 1 65 7 7 ILE CB C 43.34 0.30 1 66 7 7 ILE CG1 C 29.38 0.30 1 67 7 7 ILE CG2 C 16.41 0.30 1 68 7 7 ILE CD1 C 14.68 0.30 1 69 7 7 ILE N N 116.48 0.30 1 70 8 8 VAL H H 8.55 0.03 1 71 8 8 VAL HA H 5.12 0.03 1 72 8 8 VAL HB H 2.07 0.03 1 73 8 8 VAL HG1 H 0.97 0.03 1 74 8 8 VAL HG2 H 0.48 0.03 1 75 8 8 VAL CA C 61.67 0.30 1 76 8 8 VAL CB C 32.09 0.30 1 77 8 8 VAL CG1 C 22.07 0.30 1 78 8 8 VAL CG2 C 22.32 0.30 1 79 8 8 VAL N N 127.25 0.30 1 80 9 9 LYS H H 8.56 0.03 1 81 9 9 LYS HA H 4.90 0.03 1 82 9 9 LYS HB2 H 1.54 0.03 1 83 9 9 LYS HB3 H 1.84 0.03 1 84 9 9 LYS HG2 H 1.00 0.03 1 85 9 9 LYS HG3 H 1.18 0.03 1 86 9 9 LYS HD3 H 1.22 0.03 1 87 9 9 LYS HE2 H 2.14 0.03 1 88 9 9 LYS HE3 H 2.28 0.03 1 89 9 9 LYS CA C 54.62 0.30 1 90 9 9 LYS CB C 36.03 0.30 1 91 9 9 LYS CG C 24.29 0.30 1 92 9 9 LYS CD C 28.98 0.30 1 93 9 9 LYS CE C 41.06 0.30 1 94 9 9 LYS N N 122.56 0.30 1 95 10 10 LYS H H 8.35 0.03 1 96 10 10 LYS HA H 3.99 0.03 1 97 10 10 LYS HB3 H 1.65 0.03 1 98 10 10 LYS HG3 H 1.36 0.03 1 99 10 10 LYS HD3 H 1.80 0.03 1 100 10 10 LYS HE3 H 2.91 0.03 1 101 10 10 LYS CA C 57.82 0.30 1 102 10 10 LYS CB C 32.18 0.30 1 103 10 10 LYS CG C 25.03 0.30 1 104 10 10 LYS N N 121.17 0.30 1 105 11 11 SER H H 8.49 0.03 1 106 11 11 SER HA H 5.53 0.03 1 107 11 11 SER HB2 H 3.34 0.03 1 108 11 11 SER HB3 H 3.83 0.03 1 109 11 11 SER CA C 53.29 0.30 1 110 11 11 SER CB C 64.23 0.30 1 111 11 11 SER N N 115.62 0.30 1 112 12 12 PRO HA H 4.60 0.03 1 113 12 12 PRO HB2 H 2.50 0.03 1 114 12 12 PRO HB3 H 2.13 0.03 1 115 12 12 PRO HG2 H 2.15 0.03 1 116 12 12 PRO HG3 H 2.24 0.03 1 117 12 12 PRO HD2 H 4.06 0.03 1 118 12 12 PRO HD3 H 4.53 0.03 1 119 12 12 PRO CA C 64.23 0.30 1 120 12 12 PRO CB C 32.09 0.30 1 121 12 12 PRO CG C 27.25 0.30 1 122 12 12 PRO CD C 53.39 0.30 1 123 13 13 LEU H H 9.00 0.03 1 124 13 13 LEU HA H 4.33 0.03 1 125 13 13 LEU HB2 H 1.70 0.03 1 126 13 13 LEU HB3 H 1.96 0.03 1 127 13 13 LEU HD1 H 0.94 0.03 1 128 13 13 LEU HD2 H 0.85 0.03 1 129 13 13 LEU CA C 55.60 0.30 1 130 13 13 LEU CB C 41.06 0.30 1 131 13 13 LEU CD1 C 22.30 0.30 1 132 13 13 LEU CD2 C 25.28 0.30 1 133 13 13 LEU N N 119.44 0.30 1 134 14 14 GLY H H 7.50 0.03 1 135 14 14 GLY HA2 H 3.52 0.03 1 136 14 14 GLY HA3 H 4.54 0.03 1 137 14 14 GLY CA C 45.01 0.30 1 138 14 14 GLY N N 108.98 0.30 1 139 15 15 GLY H H 8.36 0.03 1 140 15 15 GLY HA2 H 3.85 0.03 1 141 15 15 GLY HA3 H 4.20 0.03 1 142 15 15 GLY CA C 45.99 0.30 1 143 15 15 GLY N N 112.67 0.30 1 144 16 16 TYR H H 8.54 0.03 1 145 16 16 TYR HA H 4.86 0.03 1 146 16 16 TYR HB2 H 2.77 0.03 1 147 16 16 TYR HB3 H 2.67 0.03 1 148 16 16 TYR HD1 H 6.97 0.03 3 149 16 16 TYR HE1 H 6.90 0.03 3 150 16 16 TYR CA C 58.31 0.30 1 151 16 16 TYR CB C 41.06 0.30 1 152 16 16 TYR CD1 C 133.08 0.30 3 153 16 16 TYR CE1 C 118.14 0.30 3 154 16 16 TYR N N 122.56 0.30 1 155 17 17 GLY H H 9.07 0.03 1 156 17 17 GLY HA2 H 3.77 0.03 1 157 17 17 GLY HA3 H 4.70 0.03 1 158 17 17 GLY CA C 43.52 0.30 1 159 17 17 GLY N N 128.64 0.30 1 160 18 18 VAL H H 8.76 0.03 1 161 18 18 VAL HA H 4.25 0.03 1 162 18 18 VAL HB H 1.41 0.03 1 163 18 18 VAL HG1 H 0.49 0.03 1 164 18 18 VAL HG2 H -0.23 0.03 1 165 18 18 VAL CA C 61.91 0.30 1 166 18 18 VAL CB C 32.92 0.30 1 167 18 18 VAL CG1 C 22.32 0.30 1 168 18 18 VAL CG2 C 20.50 0.30 1 169 18 18 VAL N N 119.61 0.30 1 170 19 19 PHE H H 9.40 0.03 1 171 19 19 PHE HA H 5.14 0.03 1 172 19 19 PHE HB3 H 2.56 0.03 1 173 19 19 PHE HD1 H 7.31 0.03 3 174 19 19 PHE CA C 56.00 0.30 1 175 19 19 PHE CB C 41.79 0.30 1 176 19 19 PHE CD1 C 132.37 0.30 3 177 19 19 PHE N N 124.64 0.30 1 178 20 20 ALA H H 8.80 0.03 1 179 20 20 ALA HA H 4.70 0.03 1 180 20 20 ALA HB H 2.13 0.03 1 181 20 20 ALA CA C 54.05 0.30 1 182 20 20 ALA CB C 19.76 0.30 1 183 20 20 ALA N N 123.08 0.30 1 184 21 21 ARG H H 9.65 0.03 1 185 21 21 ARG HA H 4.49 0.03 1 186 21 21 ARG HB2 H 1.50 0.03 1 187 21 21 ARG HB3 H 1.93 0.03 1 188 21 21 ARG HG2 H 1.63 0.03 1 189 21 21 ARG HG3 H 1.76 0.03 1 190 21 21 ARG HD2 H 3.23 0.03 1 191 21 21 ARG HD3 H 3.38 0.03 1 192 21 21 ARG CA C 56.25 0.30 1 193 21 21 ARG CB C 32.43 0.30 1 194 21 21 ARG CG C 27.01 0.30 1 195 21 21 ARG CD C 44.26 0.30 1 196 21 21 ARG N N 125.51 0.30 1 197 22 22 LYS H H 7.68 0.03 1 198 22 22 LYS HA H 4.59 0.03 1 199 22 22 LYS HB2 H 1.69 0.03 1 200 22 22 LYS HB3 H 1.79 0.03 1 201 22 22 LYS HE3 H 3.20 0.03 1 202 22 22 LYS CA C 53.38 0.30 1 203 22 22 LYS CB C 34.89 0.30 1 204 22 22 LYS N N 116.83 0.30 1 205 23 23 SER H H 8.11 0.03 1 206 23 23 SER HA H 4.93 0.03 1 207 23 23 SER HB2 H 4.08 0.03 1 208 23 23 SER HB3 H 4.04 0.03 1 209 23 23 SER CA C 57.82 0.30 1 210 23 23 SER CB C 63.98 0.30 1 211 23 23 SER N N 112.00 0.30 1 212 24 24 PHE H H 9.46 0.03 1 213 24 24 PHE HA H 5.06 0.03 1 214 24 24 PHE HB2 H 2.93 0.03 1 215 24 24 PHE HB3 H 3.28 0.03 1 216 24 24 PHE HD1 H 7.25 0.03 3 217 24 24 PHE HE1 H 7.49 0.03 3 218 24 24 PHE HZ H 7.36 0.03 1 219 24 24 PHE CA C 57.33 0.30 1 220 24 24 PHE CB C 43.77 0.30 1 221 24 24 PHE CD1 C 132.58 0.30 3 222 24 24 PHE CE1 C 131.72 0.30 3 223 24 24 PHE CZ C 128.92 0.30 1 224 24 24 PHE N N 121.17 0.30 1 225 25 25 GLU H H 9.18 0.03 1 226 25 25 GLU HA H 4.58 0.03 1 227 25 25 GLU HB2 H 2.00 0.03 1 228 25 25 GLU HB3 H 2.31 0.03 1 229 25 25 GLU HG2 H 2.43 0.03 1 230 25 25 GLU HG3 H 2.52 0.03 1 231 25 25 GLU CA C 54.37 0.30 1 232 25 25 GLU CB C 31.23 0.30 1 233 25 25 GLU CG C 36.37 0.30 1 234 25 25 GLU N N 122.39 0.30 1 235 26 26 LYS H H 8.93 0.03 1 236 26 26 LYS HA H 3.63 0.03 1 237 26 26 LYS HB2 H 1.47 0.03 1 238 26 26 LYS HB3 H 1.80 0.03 1 239 26 26 LYS HG2 H 1.06 0.03 1 240 26 26 LYS HG3 H 1.24 0.03 1 241 26 26 LYS HD3 H 1.75 0.03 1 242 26 26 LYS HE3 H 3.07 0.03 1 243 26 26 LYS CA C 58.46 0.30 1 244 26 26 LYS CB C 32.92 0.30 1 245 26 26 LYS CG C 25.03 0.30 1 246 26 26 LYS CD C 29.72 0.30 1 247 26 26 LYS CE C 41.55 0.30 1 248 26 26 LYS N N 122.39 0.30 1 249 27 27 GLY H H 7.92 0.03 1 250 27 27 GLY HA2 H 3.85 0.03 1 251 27 27 GLY HA3 H 4.26 0.03 1 252 27 27 GLY CA C 45.00 0.30 1 253 27 27 GLY N N 117.00 0.30 1 254 28 28 GLU H H 7.66 0.03 1 255 28 28 GLU HA H 4.49 0.03 1 256 28 28 GLU HB3 H 2.27 0.03 1 257 28 28 GLU HG2 H 2.60 0.03 1 258 28 28 GLU HG3 H 2.51 0.03 1 259 28 28 GLU CA C 57.10 0.30 1 260 28 28 GLU CB C 32.58 0.30 1 261 28 28 GLU CG C 37.61 0.30 1 262 28 28 GLU N N 121.00 0.30 1 263 29 29 LEU H H 8.77 0.03 1 264 29 29 LEU HA H 4.13 0.03 1 265 29 29 LEU HB2 H 1.51 0.03 1 266 29 29 LEU HB3 H 1.98 0.03 1 267 29 29 LEU HG H 1.20 0.03 1 268 29 29 LEU HD1 H 0.39 0.03 1 269 29 29 LEU HD2 H 0.92 0.03 1 270 29 29 LEU CA C 55.75 0.30 1 271 29 29 LEU CB C 42.20 0.30 1 272 29 29 LEU CG C 27.01 0.30 1 273 29 29 LEU CD1 C 23.06 0.30 1 274 29 29 LEU CD2 C 26.31 0.30 1 275 29 29 LEU N N 125.34 0.30 1 276 30 30 VAL H H 9.25 0.03 1 277 30 30 VAL HA H 3.99 0.03 1 278 30 30 VAL HB H 1.48 0.03 1 279 30 30 VAL HG1 H 0.81 0.03 1 280 30 30 VAL HG2 H 0.43 0.03 1 281 30 30 VAL CA C 63.94 0.30 1 282 30 30 VAL CB C 33.57 0.30 1 283 30 30 VAL CG1 C 21.83 0.30 1 284 30 30 VAL CG2 C 21.83 0.30 1 285 30 30 VAL N N 128.12 0.30 1 286 31 31 GLU H H 7.00 0.03 1 287 31 31 GLU HA H 5.09 0.03 1 288 31 31 GLU HB3 H 2.21 0.03 1 289 31 31 GLU HG3 H 2.34 0.03 1 290 31 31 GLU CA C 54.62 0.30 1 291 31 31 GLU N N 117.70 0.30 1 292 32 32 GLU H H 7.80 0.03 1 293 32 32 GLU HA H 5.33 0.03 1 294 32 32 GLU HB3 H 2.02 0.03 1 295 32 32 GLU HG3 H 2.17 0.03 1 296 32 32 GLU CA C 54.86 0.30 1 297 32 32 GLU N N 127.28 0.30 1 298 33 33 CYS H H 9.40 0.03 1 299 33 33 CYS HA H 4.98 0.03 1 300 33 33 CYS HB2 H 2.65 0.03 1 301 33 33 CYS HB3 H 3.22 0.03 1 302 33 33 CYS CA C 54.54 0.30 1 303 33 33 CYS CB C 32.63 0.30 1 304 33 33 CYS N N 122.39 0.30 1 305 34 34 LEU H H 7.99 0.03 1 306 34 34 LEU HA H 4.55 0.03 1 307 34 34 LEU HB2 H 1.38 0.03 1 308 34 34 LEU HB3 H 1.47 0.03 1 309 34 34 LEU HG H 1.47 0.03 1 310 34 34 LEU HD1 H 0.52 0.03 1 311 34 34 LEU HD2 H 0.39 0.03 1 312 34 34 LEU CA C 54.86 0.30 1 313 34 34 LEU CB C 44.24 0.30 1 314 34 34 LEU CG C 26.76 0.30 1 315 34 34 LEU CD1 C 23.31 0.30 1 316 34 34 LEU CD2 C 24.96 0.30 1 317 34 34 LEU N N 121.69 0.30 1 318 35 35 CYS H H 7.64 0.03 1 319 35 35 CYS HA H 5.39 0.03 1 320 35 35 CYS HB2 H 2.46 0.03 1 321 35 35 CYS HB3 H 3.27 0.03 1 322 35 35 CYS CA C 55.35 0.30 1 323 35 35 CYS CB C 31.35 0.30 1 324 35 35 CYS N N 115.96 0.30 1 325 36 36 ILE H H 8.75 0.03 1 326 36 36 ILE HA H 4.39 0.03 1 327 36 36 ILE HB H 1.78 0.03 1 328 36 36 ILE HG12 H 1.03 0.03 1 329 36 36 ILE HG13 H 1.31 0.03 1 330 36 36 ILE HG2 H 0.94 0.03 1 331 36 36 ILE HD1 H 0.31 0.03 1 332 36 36 ILE CA C 60.93 0.30 1 333 36 36 ILE CB C 39.09 0.30 1 334 36 36 ILE CG1 C 27.05 0.30 1 335 36 36 ILE CG2 C 17.39 0.30 1 336 36 36 ILE CD1 C 12.95 0.30 1 337 36 36 ILE N N 122.56 0.30 1 338 37 37 VAL H H 8.54 0.03 1 339 37 37 VAL HA H 5.30 0.03 1 340 37 37 VAL HB H 2.08 0.03 1 341 37 37 VAL HG1 H 1.10 0.03 1 342 37 37 VAL HG2 H 0.97 0.03 1 343 37 37 VAL CA C 61.42 0.30 1 344 37 37 VAL CB C 33.88 0.30 1 345 37 37 VAL CG1 C 21.34 0.30 1 346 37 37 VAL CG2 C 22.07 0.30 1 347 37 37 VAL N N 127.77 0.30 1 348 38 38 ARG H H 9.32 0.03 1 349 38 38 ARG HA H 4.99 0.03 1 350 38 38 ARG HB2 H 1.56 0.03 1 351 38 38 ARG HB3 H 2.09 0.03 1 352 38 38 ARG HG2 H 1.24 0.03 1 353 38 38 ARG HG3 H 1.43 0.03 1 354 38 38 ARG HD2 H 3.30 0.03 1 355 38 38 ARG HD3 H 3.57 0.03 1 356 38 38 ARG CA C 53.38 0.30 1 357 38 38 ARG CB C 34.35 0.30 1 358 38 38 ARG CG C 27.75 0.30 1 359 38 38 ARG CD C 42.69 0.30 1 360 38 38 ARG N N 126.55 0.30 1 361 39 39 HIS H H 9.08 0.03 1 362 39 39 HIS HA H 4.92 0.03 1 363 39 39 HIS HB2 H 3.15 0.03 1 364 39 39 HIS HB3 H 3.25 0.03 1 365 39 39 HIS HD2 H 7.26 0.03 1 366 39 39 HIS CA C 58.81 0.30 1 367 39 39 HIS CB C 31.20 0.30 1 368 39 39 HIS CD2 C 118.78 0.30 1 369 39 39 HIS N N 124.64 0.30 1 370 40 40 ASN H H 8.31 0.03 1 371 40 40 ASN HA H 4.68 0.03 1 372 40 40 ASN HB2 H 2.67 0.03 1 373 40 40 ASN HB3 H 2.87 0.03 1 374 40 40 ASN CA C 56.90 0.30 1 375 40 40 ASN CB C 38.34 0.30 1 376 40 40 ASN N N 123.78 0.30 1 377 41 41 ASP H H 10.65 0.03 1 378 41 41 ASP HA H 4.64 0.03 1 379 41 41 ASP HB3 H 2.84 0.03 1 380 41 41 ASP N N 120.65 0.30 1 381 42 42 ASP H H 8.38 0.03 1 382 42 42 ASP HA H 4.64 0.03 1 383 42 42 ASP HB2 H 2.38 0.03 1 384 42 42 ASP HB3 H 2.48 0.03 1 385 42 42 ASP CA C 55.35 0.30 1 386 42 42 ASP CB C 40.47 0.30 1 387 42 42 ASP N N 118.92 0.30 1 388 43 43 TRP H H 7.37 0.03 1 389 43 43 TRP HA H 5.01 0.03 1 390 43 43 TRP HB2 H 3.15 0.03 1 391 43 43 TRP HB3 H 3.52 0.03 1 392 43 43 TRP HD1 H 7.56 0.03 1 393 43 43 TRP HE3 H 8.29 0.03 1 394 43 43 TRP HZ2 H 7.49 0.03 1 395 43 43 TRP HZ3 H 7.02 0.03 1 396 43 43 TRP HH2 H 6.93 0.03 1 397 43 43 TRP CA C 56.55 0.30 1 398 43 43 TRP CB C 30.46 0.30 1 399 43 43 TRP CD1 C 128.06 0.30 1 400 43 43 TRP CE3 C 123.31 0.30 1 401 43 43 TRP CZ2 C 113.82 0.30 1 402 43 43 TRP CZ3 C 121.59 0.30 1 403 43 43 TRP CH2 C 124.18 0.30 1 404 43 43 TRP N N 121.00 0.30 1 405 44 44 GLY H H 9.86 0.03 1 406 44 44 GLY HA2 H 4.63 0.03 1 407 44 44 GLY HA3 H 4.09 0.03 1 408 44 44 GLY CA C 43.77 0.30 1 409 44 44 GLY N N 114.58 0.30 1 410 45 45 THR H H 8.22 0.03 1 411 45 45 THR HA H 4.34 0.03 1 412 45 45 THR HB H 4.33 0.03 1 413 45 45 THR HG2 H 1.30 0.03 1 414 45 45 THR CA C 63.00 0.30 1 415 45 45 THR CB C 69.41 0.30 1 416 45 45 THR CG2 C 22.07 0.30 1 417 45 45 THR N N 113.77 0.30 1 418 46 46 ALA H H 8.01 0.03 1 419 46 46 ALA HA H 3.56 0.03 1 420 46 46 ALA HB H 0.04 0.03 1 421 46 46 ALA CA C 55.50 0.30 1 422 46 46 ALA CB C 18.18 0.30 1 423 46 46 ALA N N 124.47 0.30 1 424 47 47 LEU H H 8.91 0.03 1 425 47 47 LEU HA H 4.82 0.03 1 426 47 47 LEU HB3 H 2.00 0.03 1 427 47 47 LEU HG H 1.75 0.03 1 428 47 47 LEU HD1 H 1.46 0.03 1 429 47 47 LEU HD2 H 0.89 0.03 1 430 47 47 LEU CA C 52.89 0.30 1 431 47 47 LEU CB C 40.96 0.30 1 432 47 47 LEU CG C 26.02 0.30 1 433 47 47 LEU CD1 C 27.40 0.30 1 434 47 47 LEU CD2 C 24.20 0.30 1 435 47 47 LEU N N 113.19 0.30 1 436 48 48 GLU H H 7.41 0.03 1 437 48 48 GLU HA H 3.78 0.03 1 438 48 48 GLU HB2 H 1.99 0.03 1 439 48 48 GLU HB3 H 2.13 0.03 1 440 48 48 GLU HG2 H 2.28 0.03 1 441 48 48 GLU HG3 H 2.39 0.03 1 442 48 48 GLU CA C 60.04 0.30 1 443 48 48 GLU CB C 29.47 0.30 1 444 48 48 GLU CG C 35.54 0.30 1 445 48 48 GLU N N 120.83 0.30 1 446 49 49 ASP H H 8.56 0.03 1 447 49 49 ASP HA H 4.39 0.03 1 448 49 49 ASP HB2 H 2.05 0.03 1 449 49 49 ASP HB3 H 2.36 0.03 1 450 49 49 ASP CA C 56.00 0.30 1 451 49 49 ASP CB C 40.32 0.30 1 452 49 49 ASP N N 115.79 0.30 1 453 50 50 TYR H H 8.13 0.03 1 454 50 50 TYR HA H 4.61 0.03 1 455 50 50 TYR HB2 H 2.67 0.03 1 456 50 50 TYR HB3 H 3.19 0.03 1 457 50 50 TYR HD1 H 7.20 0.03 3 458 50 50 TYR HE1 H 6.94 0.03 3 459 50 50 TYR CA C 58.46 0.30 1 460 50 50 TYR CD1 C 133.67 0.30 3 461 50 50 TYR CE1 C 118.35 0.30 3 462 50 50 TYR N N 115.96 0.30 1 463 51 51 LEU H H 6.77 0.03 1 464 51 51 LEU HA H 4.13 0.03 1 465 51 51 LEU HB2 H 0.79 0.03 1 466 51 51 LEU HB3 H 1.35 0.03 1 467 51 51 LEU HG H 1.56 0.03 1 468 51 51 LEU HD1 H -0.41 0.03 1 469 51 51 LEU HD2 H 0.03 0.03 1 470 51 51 LEU CA C 55.60 0.30 1 471 51 51 LEU CB C 43.43 0.30 1 472 51 51 LEU CG C 25.28 0.30 1 473 51 51 LEU CD1 C 20.85 0.30 1 474 51 51 LEU CD2 C 24.20 0.30 1 475 51 51 LEU N N 117.01 0.30 1 476 52 52 PHE H H 8.51 0.03 1 477 52 52 PHE HA H 4.83 0.03 1 478 52 52 PHE HB2 H 2.81 0.03 1 479 52 52 PHE HB3 H 3.13 0.03 1 480 52 52 PHE HD1 H 7.26 0.03 3 481 52 52 PHE HE1 H 7.03 0.03 3 482 52 52 PHE CA C 57.23 0.30 1 483 52 52 PHE CB C 41.55 0.30 1 484 52 52 PHE CD1 C 131.94 0.30 3 485 52 52 PHE N N 120.13 0.30 1 486 53 53 SER H H 8.76 0.03 1 487 53 53 SER HA H 5.51 0.03 1 488 53 53 SER HB2 H 3.70 0.03 1 489 53 53 SER HB3 H 3.46 0.03 1 490 53 53 SER CA C 57.66 0.30 1 491 53 53 SER CB C 66.20 0.30 1 492 53 53 SER N N 116.66 0.30 1 493 54 54 ARG H H 8.69 0.03 1 494 54 54 ARG HA H 4.45 0.03 1 495 54 54 ARG HD3 H 3.58 0.03 1 496 54 54 ARG N N 124.12 0.30 1 497 55 55 LYS H H 9.22 0.03 1 498 55 55 LYS HA H 4.66 0.03 1 499 55 55 LYS N N 125.16 0.30 1 500 56 56 ASN H H 8.38 0.03 1 501 56 56 ASN HA H 4.81 0.03 1 502 56 56 ASN HB2 H 2.93 0.03 1 503 56 56 ASN HB3 H 3.06 0.03 1 504 56 56 ASN CA C 53.74 0.30 1 505 56 56 ASN CB C 38.20 0.30 1 506 56 56 ASN N N 118.57 0.30 1 507 57 57 MET H H 7.84 0.03 1 508 57 57 MET HA H 5.03 0.03 1 509 57 57 MET HB2 H 1.81 0.03 1 510 57 57 MET HB3 H 2.08 0.03 1 511 57 57 MET HG2 H 2.52 0.03 1 512 57 57 MET HG3 H 2.73 0.03 1 513 57 57 MET HE H 2.11 0.03 1 514 57 57 MET CA C 53.78 0.30 1 515 57 57 MET CB C 35.69 0.30 1 516 57 57 MET CG C 32.18 0.30 1 517 57 57 MET CE C 17.64 0.30 1 518 57 57 MET N N 117.36 0.30 1 519 58 58 SER H H 8.71 0.03 1 520 58 58 SER HA H 5.63 0.03 1 521 58 58 SER HB2 H 3.29 0.03 1 522 58 58 SER HB3 H 3.30 0.03 1 523 58 58 SER CA C 57.82 0.30 1 524 58 58 SER CB C 67.93 0.30 1 525 58 58 SER N N 113.88 0.30 1 526 59 59 ALA H H 9.19 0.03 1 527 59 59 ALA HA H 5.76 0.03 1 528 59 59 ALA HB H 1.41 0.03 1 529 59 59 ALA CA C 49.94 0.30 1 530 59 59 ALA CB C 24.94 0.30 1 531 59 59 ALA N N 123.95 0.30 1 532 60 60 MET H H 8.75 0.03 1 533 60 60 MET HA H 4.99 0.03 1 534 60 60 MET HB2 H 2.26 0.03 1 535 60 60 MET HB3 H 2.57 0.03 1 536 60 60 MET HE H 1.81 0.03 1 537 60 60 MET CA C 52.55 0.30 1 538 60 60 MET CB C 34.30 0.30 1 539 60 60 MET CE C 19.12 0.30 1 540 60 60 MET N N 121.00 0.30 1 541 61 61 ALA H H 8.92 0.03 1 542 61 61 ALA HA H 4.72 0.03 1 543 61 61 ALA HB H 1.56 0.03 1 544 61 61 ALA CA C 52.89 0.30 1 545 61 61 ALA CB C 20.60 0.30 1 546 61 61 ALA N N 109.37 0.30 1 547 62 62 LEU H H 8.62 0.03 1 548 62 62 LEU HA H 4.47 0.03 1 549 62 62 LEU HB3 H 1.81 0.03 1 550 62 62 LEU HG H 1.68 0.03 1 551 62 62 LEU HD1 H 0.76 0.03 1 552 62 62 LEU HD2 H 0.71 0.03 1 553 62 62 LEU CA C 52.30 0.30 1 554 62 62 LEU CB C 39.38 0.30 1 555 62 62 LEU CG C 27.50 0.30 1 556 62 62 LEU CD1 C 24.79 0.30 1 557 62 62 LEU CD2 C 20.60 0.30 1 558 62 62 LEU N N 120.13 0.30 1 559 63 63 GLY H H 7.98 0.03 1 560 63 63 GLY HA2 H 3.29 0.03 1 561 63 63 GLY HA3 H 3.80 0.03 1 562 63 63 GLY CA C 46.91 0.30 1 563 63 63 GLY N N 126.90 0.30 1 564 64 64 PHE H H 9.69 0.03 1 565 64 64 PHE HA H 4.87 0.03 1 566 64 64 PHE HB2 H 2.61 0.03 1 567 64 64 PHE HB3 H 3.09 0.03 1 568 64 64 PHE HD1 H 6.99 0.03 3 569 64 64 PHE HE1 H 7.21 0.03 3 570 64 64 PHE CA C 55.60 0.30 1 571 64 64 PHE CB C 38.59 0.30 1 572 64 64 PHE CD1 C 130.43 0.30 3 573 64 64 PHE CE1 C 131.72 0.30 3 574 64 64 PHE N N 126.38 0.30 1 575 65 65 GLY H H 8.38 0.03 1 576 65 65 GLY HA2 H 3.83 0.03 1 577 65 65 GLY HA3 H 4.27 0.03 1 578 65 65 GLY CA C 49.69 0.30 1 579 65 65 GLY N N 129.50 0.30 1 580 66 66 ALA H H 9.45 0.03 1 581 66 66 ALA HA H 4.72 0.03 1 582 66 66 ALA HB H 1.67 0.03 1 583 66 66 ALA CA C 52.91 0.30 1 584 66 66 ALA CB C 19.04 0.30 1 585 66 66 ALA N N 120.30 0.30 1 586 67 67 ILE H H 7.95 0.03 1 587 67 67 ILE HA H 4.08 0.03 1 588 67 67 ILE HB H 1.57 0.03 1 589 67 67 ILE HG12 H 0.79 0.03 1 590 67 67 ILE HG13 H 1.57 0.03 1 591 67 67 ILE HG2 H 0.83 0.03 1 592 67 67 ILE HD1 H 0.85 0.03 1 593 67 67 ILE CA C 60.78 0.30 1 594 67 67 ILE CB C 38.10 0.30 1 595 67 67 ILE CG1 C 28.73 0.30 1 596 67 67 ILE CG2 C 18.88 0.30 1 597 67 67 ILE CD1 C 14.93 0.30 1 598 67 67 ILE N N 116.83 0.30 1 599 68 68 PHE H H 6.52 0.03 1 600 68 68 PHE HA H 59.70 0.03 1 601 68 68 PHE HB2 H 2.75 0.03 1 602 68 68 PHE HB3 H 2.92 0.03 1 603 68 68 PHE HD1 H 7.49 0.03 3 604 68 68 PHE HE1 H 6.90 0.03 3 605 68 68 PHE HZ H 6.86 0.03 1 606 68 68 PHE CA C 59.70 0.30 1 607 68 68 PHE CB C 39.82 0.30 1 608 68 68 PHE CD1 C 133.02 0.30 3 609 68 68 PHE CE1 C 131.29 0.30 3 610 68 68 PHE N N 114.23 0.30 1 611 69 69 ASN H H 9.96 0.03 1 612 69 69 ASN HA H 5.01 0.03 1 613 69 69 ASN HB2 H 2.75 0.03 1 614 69 69 ASN HB3 H 2.84 0.03 1 615 69 69 ASN CA C 52.40 0.30 1 616 69 69 ASN CB C 39.09 0.30 1 617 69 69 ASN N N 123.78 0.30 1 618 70 70 HIS H H 8.22 0.03 1 619 70 70 HIS HA H 5.28 0.03 1 620 70 70 HIS N N 115.79 0.30 1 621 71 71 SER H H 8.30 0.03 1 622 71 71 SER HA H 4.75 0.03 1 623 71 71 SER HB2 H 3.16 0.03 1 624 71 71 SER HB3 H 3.84 0.03 1 625 71 71 SER CA C 56.34 0.30 1 626 71 71 SER CB C 65.95 0.30 1 627 71 71 SER N N 113.53 0.30 1 628 72 72 LYS H H 8.65 0.03 1 629 72 72 LYS HA H 4.44 0.03 1 630 72 72 LYS HB2 H 1.93 0.03 1 631 72 72 LYS HB3 H 2.03 0.03 1 632 72 72 LYS HG2 H 1.63 0.03 1 633 72 72 LYS HD2 H 1.83 0.03 1 634 72 72 LYS HE2 H 3.05 0.03 1 635 72 72 LYS CA C 57.57 0.30 1 636 72 72 LYS CB C 32.43 0.30 1 637 72 72 LYS CG C 25.19 0.30 1 638 72 72 LYS CD C 29.22 0.30 1 639 72 72 LYS CE C 41.55 0.30 1 640 72 72 LYS N N 122.91 0.30 1 641 73 73 ASP H H 8.33 0.03 1 642 73 73 ASP HA H 5.11 0.03 1 643 73 73 ASP HB2 H 2.40 0.03 1 644 73 73 ASP HB3 H 2.73 0.03 1 645 73 73 ASP CA C 51.66 0.30 1 646 73 73 ASP CB C 41.21 0.30 1 647 73 73 ASP N N 119.26 0.30 1 648 74 74 PRO HA H 4.62 0.03 1 649 74 74 PRO HB2 H 1.83 0.03 1 650 74 74 PRO HB3 H 2.52 0.03 1 651 74 74 PRO HG3 H 1.98 0.03 1 652 74 74 PRO HD2 H 3.41 0.03 1 653 74 74 PRO HD3 H 3.67 0.03 1 654 74 74 PRO CA C 62.65 0.30 1 655 74 74 PRO CB C 33.17 0.30 1 656 74 74 PRO CG C 27.01 0.30 1 657 74 74 PRO CD C 50.42 0.30 1 658 75 75 ASN H H 7.70 0.03 1 659 75 75 ASN HA H 4.66 0.03 1 660 75 75 ASN HB2 H 2.89 0.03 1 661 75 75 ASN HB3 H 3.17 0.03 1 662 75 75 ASN CA C 51.66 0.30 1 663 75 75 ASN CB C 38.34 0.30 1 664 75 75 ASN N N 112.80 0.30 1 665 76 76 ALA H H 8.61 0.03 1 666 76 76 ALA HA H 5.05 0.03 1 667 76 76 ALA HB H 1.01 0.03 1 668 76 76 ALA CA C 51.41 0.30 1 669 76 76 ALA CB C 21.84 0.30 1 670 76 76 ALA N N 123.80 0.30 1 671 77 77 ARG H H 9.20 0.03 1 672 77 77 ARG HA H 5.24 0.03 1 673 77 77 ARG HB2 H 1.56 0.03 1 674 77 77 ARG HB3 H 1.88 0.03 1 675 77 77 ARG HG3 H 1.59 0.03 1 676 77 77 ARG HD2 H 2.94 0.03 1 677 77 77 ARG HD3 H 3.12 0.03 1 678 77 77 ARG CA C 53.88 0.30 1 679 77 77 ARG CB C 33.41 0.30 1 680 77 77 ARG CD C 43.03 0.30 1 681 77 77 ARG N N 116.00 0.30 1 682 78 78 HIS H H 8.33 0.03 1 683 78 78 HIS HA H 5.90 0.03 1 684 78 78 HIS HB2 H 2.62 0.03 1 685 78 78 HIS HB3 H 2.85 0.03 1 686 78 78 HIS HD2 H 6.33 0.03 1 687 78 78 HIS CA C 53.63 0.30 1 688 78 78 HIS CB C 35.14 0.30 1 689 78 78 HIS CD2 C 117.92 0.30 1 690 78 78 HIS N N 119.26 0.30 1 691 79 79 GLU H H 9.10 0.03 1 692 79 79 GLU HA H 4.49 0.03 1 693 79 79 GLU HB2 H 1.91 0.03 1 694 79 79 GLU HB3 H 2.10 0.03 1 695 79 79 GLU HG3 H 2.17 0.03 1 696 79 79 GLU CA C 54.87 0.30 1 697 79 79 GLU CB C 33.66 0.30 1 698 79 79 GLU CG C 36.37 0.30 1 699 79 79 GLU N N 120.83 0.30 1 700 80 80 LEU H H 8.62 0.03 1 701 80 80 LEU HA H 5.34 0.03 1 702 80 80 LEU HB2 H 1.50 0.03 1 703 80 80 LEU HB3 H 1.61 0.03 1 704 80 80 LEU HG H 1.39 0.03 1 705 80 80 LEU HD1 H 0.69 0.03 1 706 80 80 LEU HD2 H 0.61 0.03 1 707 80 80 LEU CA C 53.78 0.30 1 708 80 80 LEU CB C 44.02 0.30 1 709 80 80 LEU CG C 28.73 0.30 1 710 80 80 LEU CD1 C 25.19 0.30 1 711 80 80 LEU CD2 C 24.54 0.30 1 712 80 80 LEU N N 126.55 0.30 1 713 81 81 THR H H 8.43 0.03 1 714 81 81 THR HA H 4.42 0.03 1 715 81 81 THR HB H 4.69 0.03 1 716 81 81 THR HG2 H 1.24 0.03 1 717 81 81 THR CA C 61.42 0.30 1 718 81 81 THR CB C 70.05 0.30 1 719 81 81 THR CG2 C 22.57 0.30 1 720 81 81 THR N N 113.36 0.30 1 721 82 82 ALA H H 8.52 0.03 1 722 82 82 ALA HA H 4.25 0.03 1 723 82 82 ALA HB H 1.54 0.03 1 724 82 82 ALA CA C 54.24 0.30 1 725 82 82 ALA CB C 18.16 0.30 1 726 82 82 ALA N N 122.56 0.30 1 727 84 84 LEU H H 8.39 0.03 1 728 84 84 LEU HA H 3.67 0.03 1 729 84 84 LEU HB2 H 1.70 0.03 1 730 84 84 LEU HB3 H 2.27 0.03 1 731 84 84 LEU HG H 1.55 0.03 1 732 84 84 LEU HD1 H 0.83 0.03 1 733 84 84 LEU HD2 H 0.90 0.03 1 734 84 84 LEU CA C 56.49 0.30 1 735 84 84 LEU CB C 38.99 0.30 1 736 84 84 LEU CG C 27.75 0.30 1 737 84 84 LEU CD1 C 24.54 0.30 1 738 84 84 LEU CD2 C 26.17 0.30 1 739 84 84 LEU N N 112.67 0.30 1 740 85 85 LYS H H 6.48 0.03 1 741 85 85 LYS HA H 3.86 0.03 1 742 85 85 LYS HB2 H 1.83 0.03 1 743 85 85 LYS HB3 H 2.01 0.03 1 744 85 85 LYS HG2 H 1.52 0.03 1 745 85 85 LYS HG3 H 1.69 0.03 1 746 85 85 LYS HD2 H 2.00 0.03 1 747 85 85 LYS HD3 H 2.11 0.03 1 748 85 85 LYS HE3 H 3.17 0.03 1 749 85 85 LYS CA C 59.05 0.30 1 750 85 85 LYS CB C 33.66 0.30 1 751 85 85 LYS CG C 26.27 0.30 1 752 85 85 LYS CD C 29.96 0.30 1 753 85 85 LYS CE C 42.04 0.30 1 754 85 85 LYS N N 110.93 0.30 1 755 86 86 ARG H H 7.70 0.03 1 756 86 86 ARG HA H 5.20 0.03 1 757 86 86 ARG HB2 H 1.70 0.03 1 758 86 86 ARG HB3 H 1.77 0.03 1 759 86 86 ARG HG2 H 1.63 0.03 1 760 86 86 ARG HD2 H 3.20 0.03 1 761 86 86 ARG HD3 H 3.07 0.03 1 762 86 86 ARG CA C 54.03 0.30 1 763 86 86 ARG CB C 34.89 0.30 1 764 86 86 ARG CG C 27.99 0.30 1 765 86 86 ARG CD C 43.77 0.30 1 766 86 86 ARG N N 114.90 0.30 1 767 87 87 MET H H 8.75 0.03 1 768 87 87 MET HA H 5.33 0.03 1 769 87 87 MET HB3 H 1.43 0.03 1 770 87 87 MET HG3 H 2.04 0.03 1 771 87 87 MET HE H 1.61 0.03 1 772 87 87 MET CA C 53.88 0.30 1 773 87 87 MET CB C 36.87 0.30 1 774 87 87 MET CE C 18.13 0.30 1 775 87 87 MET N N 121.87 0.30 1 776 88 88 ARG H H 8.92 0.03 1 777 88 88 ARG HA H 5.15 0.03 1 778 88 88 ARG HB3 H 1.38 0.03 1 779 88 88 ARG HG2 H 1.57 0.03 1 780 88 88 ARG HD3 H 3.21 0.03 1 781 88 88 ARG CA C 54.86 0.30 1 782 88 88 ARG CB C 34.65 0.30 1 783 88 88 ARG CG C 28.88 0.30 1 784 88 88 ARG CD C 43.77 0.30 1 785 88 88 ARG N N 123.95 0.30 1 786 89 89 ILE H H 8.31 0.03 1 787 89 89 ILE HA H 5.04 0.03 1 788 89 89 ILE HB H 1.28 0.03 1 789 89 89 ILE HG12 H 0.59 0.03 1 790 89 89 ILE HG13 H 0.95 0.03 1 791 89 89 ILE HG2 H 0.09 0.03 1 792 89 89 ILE HD1 H 0.40 0.03 1 793 89 89 ILE CA C 59.45 0.30 1 794 89 89 ILE CB C 39.98 0.30 1 795 89 89 ILE CG1 C 28.48 0.30 1 796 89 89 ILE CG2 C 18.62 0.30 1 797 89 89 ILE CD1 C 14.19 0.30 1 798 89 89 ILE N N 121.52 0.30 1 799 90 90 PHE H H 8.70 0.03 1 800 90 90 PHE HA H 5.60 0.03 1 801 90 90 PHE HB2 H 2.51 0.03 1 802 90 90 PHE HB3 H 2.86 0.03 1 803 90 90 PHE HD1 H 6.92 0.03 3 804 90 90 PHE HE1 H 7.27 0.03 3 805 90 90 PHE CA C 55.60 0.30 1 806 90 90 PHE CB C 43.97 0.30 1 807 90 90 PHE CD1 C 131.72 0.30 3 808 90 90 PHE CE1 C 131.72 0.30 3 809 90 90 PHE N N 124.64 0.30 1 810 91 91 THR H H 9.17 0.03 1 811 91 91 THR HA H 4.62 0.03 1 812 91 91 THR HB H 5.13 0.03 1 813 91 91 THR HG2 H 1.11 0.03 1 814 91 91 THR CA C 62.50 0.30 1 815 91 91 THR CB C 69.06 0.30 1 816 91 91 THR CG2 C 25.03 0.30 1 817 91 91 THR N N 112.14 0.30 1 818 92 92 ILE H H 9.00 0.03 1 819 92 92 ILE HA H 4.73 0.03 1 820 92 92 ILE HB H 2.27 0.03 1 821 92 92 ILE HG12 H 0.58 0.03 1 822 92 92 ILE HG13 H 1.14 0.03 1 823 92 92 ILE HG2 H 0.88 0.03 1 824 92 92 ILE HD1 H 0.82 0.03 1 825 92 92 ILE CA C 61.27 0.30 1 826 92 92 ILE CB C 38.72 0.30 1 827 92 92 ILE CG1 C 26.02 0.30 1 828 92 92 ILE CG2 C 18.47 0.30 1 829 92 92 ILE CD1 C 13.87 0.30 1 830 92 92 ILE N N 115.27 0.30 1 831 93 93 LYS H H 8.11 0.03 1 832 93 93 LYS HA H 4.69 0.03 1 833 93 93 LYS HB2 H 2.17 0.03 1 834 93 93 LYS HB3 H 1.76 0.03 1 835 93 93 LYS HG2 H 1.49 0.03 1 836 93 93 LYS HE2 H 3.09 0.03 1 837 93 93 LYS CA C 54.12 0.30 1 838 93 93 LYS CB C 33.91 0.30 1 839 93 93 LYS CG C 23.80 0.30 1 840 93 93 LYS CE C 41.55 0.30 1 841 93 93 LYS N N 120.99 0.30 1 842 94 94 PRO HA H 4.63 0.03 1 843 94 94 PRO HB2 H 2.00 0.03 1 844 94 94 PRO HB3 H 2.56 0.03 1 845 94 94 PRO HG2 H 2.12 0.03 1 846 94 94 PRO HG3 H 2.29 0.03 1 847 94 94 PRO HD3 H 3.78 0.03 1 848 94 94 PRO CA C 63.39 0.30 1 849 94 94 PRO CB C 31.68 0.30 1 850 94 94 PRO CG C 28.40 0.30 1 851 94 94 PRO CD C 50.42 0.30 1 852 95 95 ILE H H 8.43 0.03 1 853 95 95 ILE HA H 4.42 0.03 1 854 95 95 ILE HB H 1.86 0.03 1 855 95 95 ILE HG13 H 2.04 0.03 1 856 95 95 ILE HG2 H 1.10 0.03 1 857 95 95 ILE HD1 H 0.70 0.03 1 858 95 95 ILE CA C 61.42 0.30 1 859 95 95 ILE CB C 42.54 0.30 1 860 95 95 ILE CG1 C 27.25 0.30 1 861 95 95 ILE CG2 C 18.13 0.30 1 862 95 95 ILE CD1 C 14.93 0.30 1 863 95 95 ILE N N 122.21 0.30 1 864 96 96 ALA H H 8.92 0.03 1 865 96 96 ALA HA H 4.65 0.03 1 866 96 96 ALA HB H 1.52 0.03 1 867 96 96 ALA CA C 50.68 0.30 1 868 96 96 ALA CB C 20.64 0.30 1 869 96 96 ALA N N 109.02 0.30 1 870 97 97 ILE H H 8.04 0.03 1 871 97 97 ILE HA H 3.25 0.03 1 872 97 97 ILE HB H 1.61 0.03 1 873 97 97 ILE HG12 H 0.63 0.03 1 874 97 97 ILE HG13 H 1.62 0.03 1 875 97 97 ILE HG2 H 0.90 0.03 1 876 97 97 ILE HD1 H 1.01 0.03 1 877 97 97 ILE CA C 64.81 0.30 1 878 97 97 ILE CB C 38.13 0.30 1 879 97 97 ILE CG1 C 29.72 0.30 1 880 97 97 ILE CG2 C 17.06 0.30 1 881 97 97 ILE CD1 C 13.94 0.30 1 882 97 97 ILE N N 118.20 0.30 1 883 98 98 GLY H H 8.84 0.03 1 884 98 98 GLY HA2 H 3.83 0.03 1 885 98 98 GLY HA3 H 4.51 0.03 1 886 98 98 GLY CA C 44.93 0.30 1 887 98 98 GLY N N 114.92 0.30 1 888 99 99 GLU H H 8.16 0.03 1 889 99 99 GLU HA H 4.49 0.03 1 890 99 99 GLU HB3 H 2.26 0.03 1 891 99 99 GLU HG2 H 2.37 0.03 1 892 99 99 GLU HG3 H 2.52 0.03 1 893 99 99 GLU CA C 57.08 0.30 1 894 99 99 GLU CB C 31.20 0.30 1 895 99 99 GLU CG C 37.76 0.30 1 896 99 99 GLU N N 122.07 0.30 1 897 100 100 GLU H H 8.67 0.03 1 898 100 100 GLU HA H 3.60 0.03 1 899 100 100 GLU HB2 H 1.82 0.03 1 900 100 100 GLU HB3 H 2.21 0.03 1 901 100 100 GLU CA C 57.23 0.30 1 902 100 100 GLU N N 124.12 0.30 1 903 101 101 ILE H H 9.27 0.03 1 904 101 101 ILE HA H 4.75 0.03 1 905 101 101 ILE HB H 1.79 0.03 1 906 101 101 ILE HG12 H 0.90 0.03 1 907 101 101 ILE HG13 H 1.81 0.03 1 908 101 101 ILE HG2 H 0.68 0.03 1 909 101 101 ILE HD1 H 0.67 0.03 1 910 101 101 ILE CA C 61.17 0.30 1 911 101 101 ILE CB C 38.00 0.30 1 912 101 101 ILE CG1 C 27.25 0.30 1 913 101 101 ILE CG2 C 18.30 0.30 1 914 101 101 ILE CD1 C 15.17 0.30 1 915 101 101 ILE N N 108.33 0.30 1 916 102 102 THR H H 9.50 0.03 1 917 102 102 THR HA H 5.14 0.03 1 918 102 102 THR HB H 3.92 0.03 1 919 102 102 THR HG2 H 0.88 0.03 1 920 102 102 THR CA C 58.55 0.30 1 921 102 102 THR CB C 72.36 0.30 1 922 102 102 THR CG2 C 21.66 0.30 1 923 102 102 THR N N 119.26 0.30 1 924 103 103 ILE H H 8.00 0.03 1 925 103 103 ILE HA H 5.09 0.03 1 926 103 103 ILE HB H 2.10 0.03 1 927 103 103 ILE HG12 H 0.54 0.03 1 928 103 103 ILE HG2 H 0.45 0.03 1 929 103 103 ILE HD1 H 0.47 0.03 1 930 103 103 ILE CA C 58.96 0.30 1 931 103 103 ILE CB C 40.72 0.30 1 932 103 103 ILE CG2 C 17.89 0.30 1 933 103 103 ILE CD1 C 12.71 0.30 1 934 103 103 ILE N N 110.41 0.30 1 935 104 104 SER H H 8.50 0.03 1 936 104 104 SER HA H 4.95 0.03 1 937 104 104 SER HB2 H 4.17 0.03 1 938 104 104 SER HB3 H 4.25 0.03 1 939 104 104 SER CA C 57.97 0.30 1 940 104 104 SER CB C 64.63 0.30 1 941 104 104 SER N N 113.88 0.30 1 942 105 105 TYR HA H 4.47 0.03 1 943 105 105 TYR HB2 H 2.81 0.03 1 944 105 105 TYR HB3 H 3.03 0.03 1 945 105 105 TYR HD1 H 6.94 0.03 3 946 105 105 TYR HE1 H 6.64 0.03 3 947 105 105 TYR CA C 59.70 0.30 1 948 105 105 TYR CB C 38.75 0.30 1 949 105 105 TYR CD1 C 132.74 0.30 3 950 105 105 TYR CE1 C 117.92 0.30 3 951 106 106 GLY H H 8.47 0.03 1 952 106 106 GLY HA3 H 4.15 0.03 1 953 106 106 GLY N N 109.19 0.30 1 954 107 107 ASP H H 8.40 0.03 1 955 107 107 ASP HA H 4.76 0.03 1 956 107 107 ASP HB2 H 2.77 0.03 1 957 107 107 ASP HB3 H 2.86 0.03 1 958 107 107 ASP CA C 55.17 0.30 1 959 107 107 ASP CB C 41.55 0.30 1 960 107 107 ASP N N 120.13 0.30 1 961 108 108 ASP H H 8.43 0.03 1 962 108 108 ASP HA H 4.66 0.03 1 963 108 108 ASP HB3 H 2.69 0.03 1 964 108 108 ASP N N 118.92 0.30 1 965 109 109 TYR H H 7.95 0.03 1 966 109 109 TYR HA H 4.34 0.03 1 967 109 109 TYR HB2 H 2.78 0.03 1 968 109 109 TYR HB3 H 3.00 0.03 1 969 109 109 TYR HD1 H 6.64 0.03 3 970 109 109 TYR HE1 H 6.52 0.03 3 971 109 109 TYR CA C 59.40 0.30 1 972 109 109 TYR CB C 38.84 0.30 1 973 109 109 TYR CD1 C 133.02 0.30 3 974 109 109 TYR CE1 C 117.92 0.30 3 975 109 109 TYR N N 120.83 0.30 1 976 110 110 TRP H H 7.86 0.03 1 977 110 110 TRP HA H 4.53 0.03 1 978 110 110 TRP HB2 H 3.22 0.03 1 979 110 110 TRP HB3 H 3.39 0.03 1 980 110 110 TRP HD1 H 7.25 0.03 1 981 110 110 TRP HE3 H 7.61 0.03 1 982 110 110 TRP HZ3 H 7.18 0.03 1 983 110 110 TRP HH2 H 7.27 0.03 1 984 110 110 TRP CA C 57.82 0.30 1 985 110 110 TRP CB C 29.47 0.30 1 986 110 110 TRP CD1 C 126.98 0.30 1 987 110 110 TRP CE3 C 120.94 0.30 1 988 110 110 TRP CZ3 C 122.19 0.30 1 989 110 110 TRP CH2 C 124.82 0.30 1 990 110 110 TRP N N 120.63 0.30 1 991 111 111 LEU H H 7.59 0.03 1 992 111 111 LEU HA H 4.25 0.03 1 993 111 111 LEU HB2 H 1.46 0.03 1 994 111 111 LEU HB3 H 1.59 0.03 1 995 111 111 LEU HG H 1.47 0.03 1 996 111 111 LEU HD1 H 0.92 0.03 1 997 111 111 LEU HD2 H 0.85 0.03 1 998 111 111 LEU CA C 55.70 0.30 1 999 111 111 LEU CB C 42.29 0.30 1 1000 111 111 LEU CG C 26.76 0.30 1 1001 111 111 LEU CD1 C 25.14 0.30 1 1002 111 111 LEU CD2 C 23.80 0.30 1 1003 111 111 LEU N N 120.83 0.30 1 1004 112 112 SER H H 7.90 0.03 1 1005 112 112 SER HA H 4.45 0.03 1 1006 112 112 SER HB3 H 3.88 0.03 1 1007 112 112 SER CA C 58.16 0.30 1 1008 112 112 SER CB C 63.76 0.30 1 1009 112 112 SER N N 114.58 0.30 1 1010 113 113 ARG H H 7.77 0.03 1 1011 113 113 ARG HA H 4.60 0.03 1 1012 113 113 ARG HB2 H 1.72 0.03 1 1013 113 113 ARG HB3 H 1.81 0.03 1 1014 113 113 ARG HG3 H 1.59 0.03 1 1015 113 113 ARG HD3 H 2.99 0.03 1 1016 113 113 ARG CA C 53.87 0.30 1 1017 113 113 ARG CB C 30.21 0.30 1 1018 113 113 ARG CG C 26.51 0.30 1 1019 113 113 ARG CD C 43.52 0.30 1 1020 113 113 ARG N N 122.73 0.30 1 1021 114 114 PRO HA H 4.46 0.03 1 1022 114 114 PRO HB2 H 2.28 0.03 1 1023 114 114 PRO HB3 H 1.94 0.03 1 1024 114 114 PRO HG3 H 2.03 0.03 1 1025 114 114 PRO HD2 H 3.76 0.03 1 1026 114 114 PRO HD3 H 3.63 0.03 1 1027 114 114 PRO CA C 63.39 0.30 1 1028 114 114 PRO CB C 32.09 0.30 1 1029 114 114 PRO CG C 27.50 0.30 1 1030 114 114 PRO CD C 50.67 0.30 1 1031 115 115 ARG HA H 4.39 0.03 1 1032 115 115 ARG HB2 H 1.91 0.03 1 1033 115 115 ARG HB3 H 1.83 0.03 1 1034 115 115 ARG HG2 H 1.69 0.03 1 1035 115 115 ARG HD2 H 3.18 0.03 1 1036 115 115 ARG CA C 56.34 0.30 1 1037 115 115 ARG CB C 30.70 0.30 1 1038 115 115 ARG CG C 27.01 0.30 1 1039 115 115 ARG CD C 43.28 0.30 1 1040 116 116 LEU H H 8.30 0.03 1 1041 116 116 LEU HA H 4.49 0.03 1 1042 116 116 LEU HB2 H 1.71 0.03 1 1043 116 116 LEU HB3 H 1.71 0.03 1 1044 116 116 LEU HG H 1.69 0.03 1 1045 116 116 LEU HD1 H 0.99 0.03 1 1046 116 116 LEU HD2 H 0.94 0.03 1 1047 116 116 LEU CA C 55.35 0.30 1 1048 116 116 LEU CB C 42.44 0.30 1 1049 116 116 LEU CG C 28.24 0.30 1 1050 116 116 LEU CD1 C 25.21 0.30 1 1051 116 116 LEU CD2 C 23.55 0.30 1 1052 116 116 LEU N N 123.08 0.30 1 1053 117 117 THR H H 8.02 0.03 1 1054 117 117 THR HA H 4.43 0.03 1 1055 117 117 THR HB H 4.32 0.03 1 1056 117 117 THR HG2 H 1.27 0.03 1 1057 117 117 THR CA C 61.50 0.30 1 1058 117 117 THR CB C 69.90 0.30 1 1059 117 117 THR CG2 C 21.30 0.30 1 1060 117 117 THR N N 113.88 0.30 1 1061 118 118 GLN H H 8.35 0.03 1 1062 118 118 GLN HA H 4.46 0.03 1 1063 118 118 GLN HB2 H 2.05 0.03 1 1064 118 118 GLN HB3 H 2.21 0.03 1 1065 118 118 GLN HG3 H 2.41 0.03 1 1066 118 118 GLN CA C 55.94 0.30 1 1067 118 118 GLN CB C 29.72 0.30 1 1068 118 118 GLN CG C 33.88 0.30 1 1069 118 118 GLN N N 122.56 0.30 1 1070 119 119 ASN H H 8.07 0.03 1 1071 119 119 ASN HA H 4.62 0.03 1 1072 119 119 ASN HB3 H 2.70 0.03 1 1073 119 119 ASN CA C 54.80 0.30 1 1074 119 119 ASN CB C 41.00 0.30 1 1075 119 119 ASN N N 125.51 0.30 1 stop_ save_ save_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name me_K27_H3_Peptide _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 1 205 5 ARG H H 8.36 0.03 1 2 205 5 ARG HA H 4.39 0.03 1 3 205 5 ARG HB2 H 1.88 0.03 1 4 205 5 ARG HB3 H 1.93 0.03 1 5 205 5 ARG HG3 H 1.76 0.03 1 6 205 5 ARG HD2 H 3.32 0.03 1 7 206 6 LYS H H 8.33 0.03 1 8 206 6 LYS HA H 4.38 0.03 1 9 206 6 LYS HB2 H 1.92 0.03 1 10 206 6 LYS HB3 H 1.79 0.03 1 11 206 6 LYS HG2 H 1.53 0.03 1 12 206 6 LYS HE2 H 3.09 0.03 1 13 207 7 GLN H H 8.39 0.03 1 14 207 7 GLN HA H 4.43 0.03 1 15 207 7 GLN HB2 H 2.17 0.03 1 16 207 7 GLN HB3 H 2.07 0.03 1 17 207 7 GLN HG2 H 2.44 0.03 1 18 208 8 LEU H H 8.26 0.03 1 19 208 8 LEU HA H 4.42 0.03 1 20 208 8 LEU HB2 H 1.72 0.03 1 21 208 8 LEU HD1 H 1.02 0.03 1 22 208 8 LEU HD2 H 0.96 0.03 1 23 209 9 ALA H H 8.32 0.03 1 24 209 9 ALA HA H 4.47 0.03 1 25 209 9 ALA HB H 1.50 0.03 1 26 210 10 THR H H 8.01 0.03 1 27 210 10 THR HA H 4.40 0.03 1 28 210 10 THR HB H 4.32 0.03 1 29 210 10 THR HG2 H 1.30 0.03 1 30 212 12 ALA H H 8.21 0.03 1 31 212 12 ALA HA H 4.37 0.03 1 32 212 12 ALA HB H 1.47 0.03 1 33 213 13 ALA H H 8.17 0.03 1 34 213 13 ALA HA H 4.39 0.03 1 35 213 13 ALA HB H 1.48 0.03 1 36 214 14 ARG H H 8.20 0.03 1 37 214 14 ARG HA H 4.42 0.03 1 38 214 14 ARG HB2 H 1.91 0.03 1 39 214 14 ARG HB3 H 1.85 0.03 1 40 214 14 ARG HG2 H 1.71 0.03 1 41 214 14 ARG HD2 H 3.27 0.03 1 42 215 15 MEK H H 8.26 0.03 1 43 215 15 MEK HA H 4.42 0.03 1 44 215 15 MEK HB2 H 1.94 0.03 1 45 215 15 MEK HB3 H 1.86 0.03 1 46 215 15 MEK HD1 H 2.77 0.03 0 47 215 15 MEK HD2 H 3.05 0.03 0 48 215 15 MEK HM1 H 1.78 0.03 1 49 216 16 SER H H 8.26 0.03 1 50 216 16 SER HA H 4.53 0.03 1 51 216 16 SER HB2 H 3.94 0.03 1 52 217 17 ALA H H 8.25 0.03 1 53 217 17 ALA HA H 4.72 0.03 1 54 217 17 ALA HB H 1.43 0.03 1 55 218 18 PRO HA H 4.52 0.03 1 56 218 18 PRO HB2 H 2.01 0.03 1 57 218 18 PRO HG2 H 2.36 0.03 1 58 218 18 PRO HG3 H 2.09 0.03 1 59 218 18 PRO HD2 H 3.83 0.03 1 60 218 18 PRO HD3 H 3.73 0.03 1 61 219 19 ALA H H 8.41 0.03 1 62 219 19 ALA HA H 4.48 0.03 1 63 219 19 ALA HB H 1.46 0.03 1 64 220 20 THR H H 8.03 0.03 1 65 220 20 THR HA H 4.44 0.03 1 66 220 20 THR HB H 1.29 0.03 1 67 220 20 THR HG2 H 1.27 0.03 1 68 221 21 GLY H H 7.97 0.03 1 69 221 21 GLY HA2 H 3.87 0.03 1 stop_ save_ save_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name SAH _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 1 301 1 SAH HA H 2.77 0.03 1 2 301 1 SAH HB2 H 2.19 0.03 1 3 301 1 SAH HB3 H 2.13 0.03 1 4 301 1 SAH HG1 H 3.10 0.03 . 5 301 1 SAH HG2 H 2.76 0.03 . 6 301 1 SAH HE2 H 3.86 0.03 . 7 301 1 SAH H1' H 6.13 0.03 . 8 301 1 SAH H2 H 8.22 0.03 . 9 301 1 SAH H8 H 8.42 0.03 . 10 301 1 SAH H2'' H 4.92 0.03 . 11 301 1 SAH H3'' H 4.48 0.03 . stop_ save_