data_19391 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of MBD3 methylcytosine binding domain while bound to hydroxymethylated DNA ; _BMRB_accession_number 19391 _BMRB_flat_file_name bmr19391.str _Entry_type original _Submission_date 2013-07-26 _Accession_date 2013-07-26 _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 Williams David C. Jr. 2 Scarsdale J. N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 391 "13C chemical shifts" 309 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-03 update BMRB 'update entry citation' 2013-12-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Probing the Dynamic Distribution of Bound States for Methylcytosine-binding Domains on DNA.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24307175 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cramer Jason M. . 2 Scarsdale 'J. Neel' . . 3 Walavalkar Ninad M. . 4 Buchwald William A. . 5 Ginder Gordon D. . 6 Williams David C. Jr. stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 289 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1294 _Page_last 1302 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MBD3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MBD3 methylcytosine binding domain' $MBD3 'Hydroxymethylated DNA A Strand' $hDNA_A 'Hydroxymethylated DNA B Strand' $hDNA_B stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MBD3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MBD3 _Molecular_mass 8342.584 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; GSMERKRWECPALPQGWERE EVPRRSGLSAGHRDVFYYSP SGKKFRSKPQLARYLGGSMD LSTFDFRTGKML ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 GLU 5 ARG 6 LYS 7 ARG 8 TRP 9 GLU 10 CYS 11 PRO 12 ALA 13 LEU 14 PRO 15 GLN 16 GLY 17 TRP 18 GLU 19 ARG 20 GLU 21 GLU 22 VAL 23 PRO 24 ARG 25 ARG 26 SER 27 GLY 28 LEU 29 SER 30 ALA 31 GLY 32 HIS 33 ARG 34 ASP 35 VAL 36 PHE 37 TYR 38 TYR 39 SER 40 PRO 41 SER 42 GLY 43 LYS 44 LYS 45 PHE 46 ARG 47 SER 48 LYS 49 PRO 50 GLN 51 LEU 52 ALA 53 ARG 54 TYR 55 LEU 56 GLY 57 GLY 58 SER 59 MET 60 ASP 61 LEU 62 SER 63 THR 64 PHE 65 ASP 66 PHE 67 ARG 68 THR 69 GLY 70 LYS 71 MET 72 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2MB7 "Solution Structure Of Mbd3 Methylcytosine Binding Domain" 100.00 72 100.00 100.00 3.35e-44 DBJ BAF83571 "unnamed protein product [Homo sapiens]" 97.22 291 100.00 100.00 1.02e-42 DBJ BAI46781 "methyl-CpG binding domain protein 3 [synthetic construct]" 97.22 291 100.00 100.00 1.02e-42 GB AAC68876 "methyl-CpG binding domain-containing protein MBD3 [Homo sapiens]" 97.22 291 100.00 100.00 1.02e-42 GB AAC68877 "methyl-CpG binding domain-containing protein MBD3 [Mus musculus]" 97.22 285 100.00 100.00 8.97e-43 GB AAC72104 "methyl-CpG binding protein MBD3 [Homo sapiens]" 97.22 291 100.00 100.00 1.02e-42 GB AAD48909 "methyl-CpG binding domain-containing protein 3 [Mus musculus domesticus]" 97.22 285 100.00 100.00 8.97e-43 GB EAW69477 "methyl-CpG binding domain protein 3, isoform CRA_a [Homo sapiens]" 97.22 291 100.00 100.00 1.02e-42 REF NP_001102205 "methyl-CpG-binding domain protein 3 [Rattus norvegicus]" 97.22 286 100.00 100.00 9.48e-43 REF NP_001180972 "methyl-CpG-binding domain protein 3 [Macaca mulatta]" 97.22 291 100.00 100.00 1.05e-42 REF NP_001268382 "methyl-CpG-binding domain protein 3 isoform 1 [Homo sapiens]" 97.22 291 100.00 100.00 1.02e-42 REF NP_038623 "methyl-CpG-binding domain protein 3 isoform 1 [Mus musculus]" 97.22 285 100.00 100.00 8.97e-43 REF XP_002723919 "PREDICTED: small conductance calcium-activated potassium channel protein 2 [Oryctolagus cuniculus]" 97.22 881 100.00 100.00 2.05e-40 SP O95983 "RecName: Full=Methyl-CpG-binding domain protein 3; AltName: Full=Methyl-CpG-binding protein MBD3" 97.22 291 100.00 100.00 1.02e-42 SP Q9Z2D8 "RecName: Full=Methyl-CpG-binding domain protein 3; AltName: Full=Methyl-CpG-binding protein MBD3" 97.22 285 100.00 100.00 8.97e-43 stop_ save_ save_hDNA_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common hDNA_A _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 17 _Mol_residue_sequence GAGGCGCTXGGCGGCAG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DG 2 2 DA 3 3 DG 4 4 DG 5 5 DC 6 6 DG 7 7 DC 8 8 DT 9 9 5HC 10 10 DG 11 11 DG 12 12 DC 13 13 DG 14 14 DG 15 15 DC 16 16 DA 17 17 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_hDNA_B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common hDNA_B _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 17 _Mol_residue_sequence CTGCCGCXGAGCGCCTC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DC 2 2 DT 3 3 DG 4 4 DC 5 5 DC 6 6 DG 7 7 DC 8 8 5HC 9 9 DG 10 10 DA 11 11 DG 12 12 DC 13 13 DG 14 14 DC 15 15 DC 16 16 DT 17 17 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_5HC _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common '2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)' _BMRB_code 5HC _PDB_code 5HC _Standard_residue_derivative . _Molecular_mass 337.223 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? O5' O5' 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 . ? C1' C1' C . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? N4 N4 N . 0 . ? C5 C5 C . 0 . ? C5M C5M C . 0 . ? O5 O5 O . 0 . ? C6 C6 C . 0 . ? OP3 OP3 O . 0 . ? HOP2 HOP2 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4 H4 H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? H2'' H2'' H . 0 . ? H1' H1' H . 0 . ? HN41 HN41 H . 0 . ? HN42 HN42 H . 0 . ? H5M2 H5M2 H . 0 . ? H5M1 H5M1 H . 0 . ? HO5 HO5 H . 0 . ? H6 H6 H . 0 . ? HOP3 HOP3 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 O4' C4' ? ? SING O4' C1' ? ? SING C4' C5' ? ? SING C4' C3' ? ? DOUB O2 C2 ? ? SING C1' N1 ? ? SING C1' C2' ? ? SING C5' O5' ? ? SING C2 N1 ? ? SING C2 N3 ? ? SING N1 C6 ? ? DOUB N3 C4 ? ? SING O5' P ? ? SING C2' C3' ? ? DOUB C6 C5 ? ? SING C3' O3' ? ? DOUB P OP1 ? ? SING P OP2 ? ? SING C4 C5 ? ? SING C4 N4 ? ? SING C5 C5M ? ? SING C5M O5 ? ? SING P OP3 ? ? SING OP2 HOP2 ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' H4 ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' H2' ? ? SING C2' H2'' ? ? SING C1' H1' ? ? SING N4 HN41 ? ? SING N4 HN42 ? ? SING C5M H5M2 ? ? SING C5M H5M1 ? ? SING O5 HO5 ? ? SING C6 H6 ? ? SING OP3 HOP3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MBD3 human 9606 Eukaryota Metazoa Homo sapiens $hDNA_A human 9606 Eukaryota Metazoa Homo sapiens $hDNA_B human 9606 Eukaryota Metazoa Homo sapiens 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 $MBD3 'recombinant technology' . . . . pET32a $hDNA_A 'chemical synthesis' . . . . . $hDNA_B 'chemical synthesis' . . . . . 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 $MBD3 . mM 0.5 1.0 '[U-99% 13C; U-99% 15N]' $hDNA_A . mM 0.6 1.1 'natural abundance' $hDNA_B . mM 0.6 1.1 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version . loop_ _Vendor _Address _Electronic_address 'Vranken, Boucher, Stevens, Fogh, Pajon, Llinas, Ulrich, Markley, Ionides, and Laue' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'MBD3 methylcytosine binding domain' _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 SER HA H 4.500 0.008 1 2 2 2 SER HB2 H 3.885 0.010 1 3 2 2 SER C C 174.803 0.001 1 4 2 2 SER CA C 58.624 0.055 1 5 2 2 SER CB C 63.986 0.029 1 6 3 3 MET H H 8.636 0.003 1 7 3 3 MET HA H 4.546 0.005 1 8 3 3 MET HB2 H 2.013 0.008 2 9 3 3 MET HB3 H 2.119 0.005 2 10 3 3 MET HG2 H 2.622 0.001 2 11 3 3 MET HG3 H 2.541 0.005 2 12 3 3 MET HE H 2.100 0.000 1 13 3 3 MET C C 175.969 0.004 1 14 3 3 MET CA C 55.560 0.084 1 15 3 3 MET CB C 32.667 0.110 1 16 3 3 MET CG C 32.148 0.071 1 17 3 3 MET CE C 16.983 0.000 1 18 3 3 MET N N 122.348 0.037 1 19 4 4 GLU H H 8.337 0.006 1 20 4 4 GLU HA H 4.303 0.003 1 21 4 4 GLU HB2 H 2.040 0.009 2 22 4 4 GLU HB3 H 1.925 0.007 2 23 4 4 GLU HG3 H 2.241 0.005 1 24 4 4 GLU C C 175.884 0.000 1 25 4 4 GLU CA C 56.531 0.047 1 26 4 4 GLU CB C 30.594 0.055 1 27 4 4 GLU CG C 36.384 0.024 1 28 4 4 GLU N N 121.792 0.058 1 29 5 5 ARG H H 8.319 0.008 1 30 5 5 ARG HA H 4.529 0.013 1 31 5 5 ARG HB2 H 1.809 0.010 2 32 5 5 ARG HB3 H 1.731 0.007 2 33 5 5 ARG HG2 H 1.467 0.008 2 34 5 5 ARG HG3 H 1.606 0.015 2 35 5 5 ARG HD3 H 3.079 0.011 1 36 5 5 ARG C C 175.556 0.008 1 37 5 5 ARG CA C 56.007 0.069 1 38 5 5 ARG CB C 31.177 0.073 1 39 5 5 ARG CG C 27.165 0.063 1 40 5 5 ARG CD C 43.522 0.030 1 41 5 5 ARG N N 122.592 0.020 1 42 6 6 LYS H H 8.372 0.008 1 43 6 6 LYS HA H 4.405 0.003 1 44 6 6 LYS HB2 H 1.629 0.008 1 45 6 6 LYS HG2 H 1.204 0.006 1 46 6 6 LYS HD2 H 1.609 0.013 1 47 6 6 LYS HE2 H 2.770 0.003 1 48 6 6 LYS C C 174.335 0.010 1 49 6 6 LYS CA C 55.587 0.059 1 50 6 6 LYS CB C 34.698 0.036 1 51 6 6 LYS CG C 24.664 0.045 1 52 6 6 LYS CD C 28.970 0.037 1 53 6 6 LYS CE C 42.190 0.003 1 54 6 6 LYS N N 123.750 0.045 1 55 7 7 ARG H H 7.894 0.005 1 56 7 7 ARG HA H 5.025 0.010 1 57 7 7 ARG HB2 H 1.627 0.008 2 58 7 7 ARG HB3 H 1.539 0.005 2 59 7 7 ARG HG2 H 1.350 0.007 2 60 7 7 ARG HG3 H 1.446 0.020 2 61 7 7 ARG HD2 H 2.760 0.015 2 62 7 7 ARG HD3 H 2.700 0.016 2 63 7 7 ARG C C 174.998 0.017 1 64 7 7 ARG CA C 54.877 0.039 1 65 7 7 ARG CB C 33.085 0.001 1 66 7 7 ARG CG C 27.302 0.057 1 67 7 7 ARG CD C 43.838 0.078 1 68 7 7 ARG N N 121.789 0.033 1 69 8 8 TRP H H 9.002 0.007 1 70 8 8 TRP HA H 4.971 0.012 1 71 8 8 TRP HB2 H 3.066 0.005 2 72 8 8 TRP HB3 H 3.529 0.006 2 73 8 8 TRP HD1 H 7.314 0.005 1 74 8 8 TRP HE1 H 10.129 0.005 1 75 8 8 TRP HE3 H 7.728 0.003 1 76 8 8 TRP HZ2 H 7.474 0.002 1 77 8 8 TRP HZ3 H 7.074 0.006 1 78 8 8 TRP HH2 H 7.184 0.006 1 79 8 8 TRP C C 175.679 0.002 1 80 8 8 TRP CA C 56.342 0.058 1 81 8 8 TRP CB C 33.044 0.095 1 82 8 8 TRP CD1 C 127.592 0.020 1 83 8 8 TRP CE3 C 121.189 0.058 1 84 8 8 TRP CZ2 C 114.535 0.015 1 85 8 8 TRP CZ3 C 121.933 0.000 1 86 8 8 TRP N N 122.774 0.093 1 87 8 8 TRP NE1 N 129.085 0.033 1 88 9 9 GLU H H 8.879 0.006 1 89 9 9 GLU HA H 4.474 0.009 1 90 9 9 GLU HB2 H 2.129 0.018 2 91 9 9 GLU HB3 H 2.161 0.013 2 92 9 9 GLU HG3 H 2.324 0.005 1 93 9 9 GLU C C 176.133 0.006 1 94 9 9 GLU CA C 57.487 0.061 1 95 9 9 GLU CB C 30.254 0.100 1 96 9 9 GLU CG C 36.421 0.015 1 97 9 9 GLU N N 121.587 0.055 1 98 10 10 CYS H H 8.351 0.007 1 99 10 10 CYS HA H 5.225 0.014 1 100 10 10 CYS HB2 H 2.920 0.012 2 101 10 10 CYS HB3 H 2.833 0.016 2 102 10 10 CYS C C 173.480 0.000 1 103 10 10 CYS CA C 56.051 0.098 1 104 10 10 CYS CB C 28.275 0.040 1 105 10 10 CYS N N 122.770 0.105 1 106 11 11 PRO HA H 4.644 0.007 1 107 11 11 PRO HB2 H 2.451 0.006 2 108 11 11 PRO HB3 H 2.088 0.013 2 109 11 11 PRO HG3 H 2.090 0.010 1 110 11 11 PRO HD2 H 4.091 0.009 2 111 11 11 PRO HD3 H 3.882 0.008 2 112 11 11 PRO C C 176.160 0.000 1 113 11 11 PRO CA C 64.764 0.042 1 114 11 11 PRO CB C 32.205 0.051 1 115 11 11 PRO CG C 27.171 0.073 1 116 11 11 PRO CD C 51.580 0.074 1 117 12 12 ALA H H 7.635 0.003 1 118 12 12 ALA HA H 4.264 0.002 1 119 12 12 ALA HB H 1.497 0.008 1 120 12 12 ALA C C 176.998 0.000 1 121 12 12 ALA CA C 53.174 0.055 1 122 12 12 ALA CB C 20.196 0.063 1 123 12 12 ALA N N 118.459 0.041 1 124 13 13 LEU H H 7.449 0.005 1 125 13 13 LEU HA H 4.315 0.006 1 126 13 13 LEU HB2 H 0.924 0.007 2 127 13 13 LEU HB3 H 1.461 0.017 2 128 13 13 LEU HG H 0.331 0.005 1 129 13 13 LEU HD1 H -0.310 0.005 1 130 13 13 LEU C C 173.277 0.000 1 131 13 13 LEU CA C 52.157 0.049 1 132 13 13 LEU CB C 40.980 0.102 1 133 13 13 LEU CG C 26.394 0.058 1 134 13 13 LEU CD1 C 21.408 0.074 1 135 13 13 LEU N N 117.171 0.057 1 136 14 14 PRO HA H 4.434 0.009 1 137 14 14 PRO HB2 H 2.525 0.011 2 138 14 14 PRO HB3 H 2.050 0.011 2 139 14 14 PRO HG3 H 1.879 0.002 1 140 14 14 PRO HD2 H 3.260 0.011 2 141 14 14 PRO HD3 H 2.527 0.012 2 142 14 14 PRO C C 174.999 0.001 1 143 14 14 PRO CA C 62.698 0.048 1 144 14 14 PRO CB C 31.811 0.037 1 145 14 14 PRO CG C 28.103 0.048 1 146 14 14 PRO CD C 50.220 0.051 1 147 15 15 GLN H H 8.368 0.005 1 148 15 15 GLN HA H 4.149 0.004 1 149 15 15 GLN HB2 H 2.055 0.005 2 150 15 15 GLN HB3 H 2.143 0.006 2 151 15 15 GLN HG2 H 2.468 0.016 2 152 15 15 GLN HG3 H 2.495 0.013 2 153 15 15 GLN HE21 H 7.645 0.003 1 154 15 15 GLN HE22 H 6.897 0.000 1 155 15 15 GLN C C 177.099 0.004 1 156 15 15 GLN CA C 58.333 0.030 1 157 15 15 GLN CB C 28.856 0.051 1 158 15 15 GLN CG C 33.788 0.080 1 159 15 15 GLN N N 120.091 0.059 1 160 15 15 GLN NE2 N 112.284 0.141 1 161 16 16 GLY H H 8.828 0.008 1 162 16 16 GLY HA2 H 4.296 0.011 2 163 16 16 GLY HA3 H 3.712 0.001 2 164 16 16 GLY C C 174.735 0.000 1 165 16 16 GLY CA C 45.293 0.060 1 166 16 16 GLY N N 113.023 0.038 1 167 17 17 TRP H H 8.006 0.006 1 168 17 17 TRP HA H 4.817 0.010 1 169 17 17 TRP HB2 H 3.156 0.013 2 170 17 17 TRP HB3 H 3.366 0.009 2 171 17 17 TRP HD1 H 7.346 0.014 1 172 17 17 TRP HE1 H 10.775 0.004 1 173 17 17 TRP HE3 H 7.420 0.011 1 174 17 17 TRP HZ2 H 7.454 0.010 1 175 17 17 TRP HZ3 H 6.487 0.005 1 176 17 17 TRP HH2 H 6.308 0.004 1 177 17 17 TRP C C 177.275 0.000 1 178 17 17 TRP CA C 59.153 0.070 1 179 17 17 TRP CB C 30.290 0.072 1 180 17 17 TRP CD1 C 127.527 0.089 1 181 17 17 TRP CE3 C 120.413 0.141 1 182 17 17 TRP CZ2 C 113.518 0.042 1 183 17 17 TRP CZ3 C 122.044 0.042 1 184 17 17 TRP CH2 C 124.104 0.016 1 185 17 17 TRP N N 121.152 0.068 1 186 17 17 TRP NE1 N 129.451 0.000 1 187 18 18 GLU H H 8.934 0.005 1 188 18 18 GLU HA H 5.255 0.007 1 189 18 18 GLU HB3 H 1.916 0.013 1 190 18 18 GLU HG3 H 1.966 0.012 1 191 18 18 GLU C C 174.373 0.014 1 192 18 18 GLU CA C 55.091 0.054 1 193 18 18 GLU CB C 35.375 0.034 1 194 18 18 GLU CG C 36.899 0.088 1 195 18 18 GLU N N 120.147 0.054 1 196 19 19 ARG H H 9.300 0.007 1 197 19 19 ARG HA H 5.006 0.008 1 198 19 19 ARG HB2 H 1.483 0.008 2 199 19 19 ARG HB3 H 1.674 0.005 2 200 19 19 ARG HG2 H 1.108 0.016 2 201 19 19 ARG HG3 H 0.738 0.009 2 202 19 19 ARG HD3 H 2.991 0.010 1 203 19 19 ARG HE H 6.456 0.004 1 204 19 19 ARG C C 174.040 0.000 1 205 19 19 ARG CA C 54.366 0.082 1 206 19 19 ARG CB C 34.890 0.091 1 207 19 19 ARG CG C 27.938 0.063 1 208 19 19 ARG CD C 43.523 0.025 1 209 19 19 ARG N N 122.215 0.042 1 210 20 20 GLU H H 9.460 0.005 1 211 20 20 GLU HA H 5.285 0.015 1 212 20 20 GLU C C 173.582 0.006 1 213 20 20 GLU CA C 54.454 0.009 1 214 20 20 GLU CB C 36.572 0.052 1 215 20 20 GLU CG C 37.720 0.000 1 216 20 20 GLU N N 127.885 0.027 1 217 21 21 GLU H H 8.580 0.006 1 218 21 21 GLU HA H 5.318 0.011 1 219 21 21 GLU HB2 H 1.872 0.021 2 220 21 21 GLU HB3 H 1.964 0.013 2 221 21 21 GLU HG2 H 2.241 0.010 2 222 21 21 GLU HG3 H 2.067 0.007 2 223 21 21 GLU C C 176.091 0.017 1 224 21 21 GLU CA C 54.458 0.079 1 225 21 21 GLU CB C 32.852 0.060 1 226 21 21 GLU CG C 36.681 0.093 1 227 21 21 GLU N N 123.590 0.047 1 228 22 22 VAL H H 9.177 0.006 1 229 22 22 VAL HA H 4.768 0.008 1 230 22 22 VAL HB H 2.225 0.006 1 231 22 22 VAL HG1 H 1.047 0.005 1 232 22 22 VAL HG2 H 1.047 0.000 1 233 22 22 VAL C C 174.048 0.000 1 234 22 22 VAL CA C 58.989 0.099 1 235 22 22 VAL CB C 35.259 0.047 1 236 22 22 VAL CG1 C 21.309 0.000 1 237 22 22 VAL CG2 C 21.249 0.051 1 238 22 22 VAL N N 123.718 0.099 1 239 23 23 PRO HA H 4.755 0.014 1 240 23 23 PRO HB2 H 2.232 0.008 2 241 23 23 PRO HB3 H 1.928 0.014 2 242 23 23 PRO HG2 H 2.169 0.006 2 243 23 23 PRO HG3 H 1.943 0.012 2 244 23 23 PRO HD2 H 3.833 0.005 1 245 23 23 PRO C C 176.679 0.013 1 246 23 23 PRO CA C 62.464 0.012 1 247 23 23 PRO CB C 32.098 0.047 1 248 23 23 PRO CG C 27.556 0.029 1 249 23 23 PRO CD C 51.139 0.072 1 250 24 24 ARG H H 8.726 0.008 1 251 24 24 ARG HA H 4.488 0.005 1 252 24 24 ARG HB3 H 1.917 0.009 1 253 24 24 ARG HD2 H 3.088 0.006 2 254 24 24 ARG HD3 H 3.240 0.004 2 255 24 24 ARG C C 177.926 0.000 1 256 24 24 ARG CA C 56.430 0.046 1 257 24 24 ARG CB C 30.988 0.113 1 258 24 24 ARG CG C 27.532 0.000 1 259 24 24 ARG N N 123.629 0.069 1 260 25 25 ARG H H 9.070 0.008 1 261 25 25 ARG HA H 4.343 0.011 1 262 25 25 ARG HB2 H 1.956 0.008 2 263 25 25 ARG HB3 H 1.924 0.010 2 264 25 25 ARG HG2 H 1.743 0.007 2 265 25 25 ARG HG3 H 1.680 0.009 2 266 25 25 ARG HD3 H 3.256 0.008 1 267 25 25 ARG C C 176.213 0.015 1 268 25 25 ARG CA C 57.470 0.071 1 269 25 25 ARG CB C 31.208 0.026 1 270 25 25 ARG CG C 27.422 0.040 1 271 25 25 ARG CD C 43.419 0.020 1 272 25 25 ARG N N 124.327 0.080 1 273 26 26 SER H H 8.071 0.003 1 274 26 26 SER HA H 4.652 0.012 1 275 26 26 SER HB2 H 3.872 0.004 1 276 26 26 SER C C 173.704 0.039 1 277 26 26 SER CA C 57.727 0.060 1 278 26 26 SER CB C 65.099 0.146 1 279 26 26 SER N N 114.348 0.052 1 280 27 27 GLY H H 8.433 0.005 1 281 27 27 GLY HA2 H 4.268 0.013 2 282 27 27 GLY HA3 H 3.909 0.013 2 283 27 27 GLY C C 175.321 0.006 1 284 27 27 GLY CA C 45.163 0.000 1 285 27 27 GLY N N 108.224 0.040 1 286 28 28 LEU H H 8.752 0.009 1 287 28 28 LEU HA H 4.249 0.005 1 288 28 28 LEU HB2 H 1.753 0.013 2 289 28 28 LEU HB3 H 1.640 0.009 2 290 28 28 LEU HG H 1.730 0.011 1 291 28 28 LEU HD1 H 0.921 0.014 2 292 28 28 LEU HD2 H 0.964 0.011 2 293 28 28 LEU C C 178.691 0.019 1 294 28 28 LEU CA C 56.793 0.068 1 295 28 28 LEU CB C 42.183 0.085 1 296 28 28 LEU CG C 27.146 0.054 1 297 28 28 LEU CD1 C 23.447 0.056 2 298 28 28 LEU CD2 C 25.216 0.053 2 299 28 28 LEU N N 122.251 0.046 1 300 29 29 SER H H 8.397 0.008 1 301 29 29 SER HA H 4.440 0.007 1 302 29 29 SER HB2 H 3.860 0.015 1 303 29 29 SER C C 173.707 0.022 1 304 29 29 SER CA C 57.782 0.005 1 305 29 29 SER CB C 63.353 0.055 1 306 29 29 SER N N 113.375 0.081 1 307 30 30 ALA H H 7.623 0.005 1 308 30 30 ALA HA H 3.912 0.009 1 309 30 30 ALA HB H 1.291 0.004 1 310 30 30 ALA C C 178.198 0.009 1 311 30 30 ALA CA C 53.576 0.066 1 312 30 30 ALA CB C 18.422 0.014 1 313 30 30 ALA N N 124.539 0.028 1 314 31 31 GLY H H 8.713 0.005 1 315 31 31 GLY HA2 H 4.270 0.002 2 316 31 31 GLY HA3 H 3.742 0.004 2 317 31 31 GLY C C 174.534 0.004 1 318 31 31 GLY CA C 45.242 0.045 1 319 31 31 GLY N N 109.642 0.039 1 320 32 32 HIS H H 8.304 0.008 1 321 32 32 HIS HA H 4.564 0.020 1 322 32 32 HIS HB2 H 3.287 0.007 2 323 32 32 HIS HB3 H 3.150 0.010 2 324 32 32 HIS HD2 H 7.079 0.011 1 325 32 32 HIS HE1 H 8.587 0.001 1 326 32 32 HIS C C 174.544 0.000 1 327 32 32 HIS CA C 56.416 0.060 1 328 32 32 HIS CB C 29.586 0.059 1 329 32 32 HIS CE1 C 137.245 0.000 1 330 32 32 HIS N N 119.677 0.038 1 331 33 33 ARG H H 8.731 0.017 1 332 33 33 ARG HA H 4.605 0.008 1 333 33 33 ARG HB2 H 1.506 0.010 2 334 33 33 ARG HB3 H 1.613 0.015 2 335 33 33 ARG HG2 H 1.371 0.005 2 336 33 33 ARG HG3 H 1.601 0.014 2 337 33 33 ARG HD3 H 3.150 0.010 1 338 33 33 ARG C C 174.869 0.016 1 339 33 33 ARG CA C 55.762 0.043 1 340 33 33 ARG CB C 31.200 0.073 1 341 33 33 ARG CG C 27.799 0.048 1 342 33 33 ARG CD C 43.429 0.033 1 343 33 33 ARG N N 124.677 0.156 1 344 34 34 ASP H H 8.387 0.004 1 345 34 34 ASP HA H 4.876 0.009 1 346 34 34 ASP HB2 H 2.239 0.009 2 347 34 34 ASP HB3 H 2.527 0.017 2 348 34 34 ASP C C 174.057 0.000 1 349 34 34 ASP CA C 54.045 0.056 1 350 34 34 ASP CB C 43.852 0.069 1 351 34 34 ASP N N 124.378 0.089 1 352 35 35 VAL H H 8.023 0.005 1 353 35 35 VAL HA H 4.750 0.012 1 354 35 35 VAL HB H 1.852 0.006 1 355 35 35 VAL HG1 H 0.591 0.006 1 356 35 35 VAL HG2 H 0.935 0.008 1 357 35 35 VAL C C 173.600 0.000 1 358 35 35 VAL CA C 61.357 0.055 1 359 35 35 VAL CB C 34.078 0.035 1 360 35 35 VAL CG1 C 21.800 0.042 1 361 35 35 VAL CG2 C 22.018 0.017 1 362 35 35 VAL N N 121.095 0.048 1 363 36 36 PHE H H 8.710 0.006 1 364 36 36 PHE HA H 5.598 0.006 1 365 36 36 PHE HB2 H 2.675 0.007 2 366 36 36 PHE HB3 H 2.872 0.015 2 367 36 36 PHE HD1 H 7.303 0.011 3 368 36 36 PHE HD2 H 7.303 0.011 3 369 36 36 PHE C C 174.164 0.000 1 370 36 36 PHE CA C 54.708 0.044 1 371 36 36 PHE CB C 43.978 0.060 1 372 36 36 PHE CD1 C 132.462 0.029 3 373 36 36 PHE CD2 C 132.462 0.029 3 374 36 36 PHE N N 122.163 0.039 1 375 37 37 TYR H H 8.552 0.006 1 376 37 37 TYR HA H 5.687 0.017 1 377 37 37 TYR HB2 H 2.870 0.007 2 378 37 37 TYR HB3 H 3.262 0.008 2 379 37 37 TYR HD1 H 6.835 0.006 3 380 37 37 TYR HD2 H 6.835 0.006 3 381 37 37 TYR HE1 H 5.969 0.012 3 382 37 37 TYR HE2 H 5.969 0.012 3 383 37 37 TYR C C 174.694 0.000 1 384 37 37 TYR CA C 56.864 0.041 1 385 37 37 TYR CB C 43.477 0.066 1 386 37 37 TYR CD1 C 132.939 0.071 3 387 37 37 TYR CD2 C 132.939 0.071 3 388 37 37 TYR CE1 C 117.120 0.000 3 389 37 37 TYR CE2 C 117.120 0.000 3 390 37 37 TYR N N 116.406 0.036 1 391 38 38 TYR H H 9.445 0.007 1 392 38 38 TYR HA H 5.744 0.011 1 393 38 38 TYR HB2 H 2.665 0.008 2 394 38 38 TYR HB3 H 2.529 0.000 2 395 38 38 TYR HD1 H 6.684 0.010 3 396 38 38 TYR HD2 H 6.684 0.010 3 397 38 38 TYR HE1 H 6.667 0.011 3 398 38 38 TYR HE2 H 6.667 0.011 3 399 38 38 TYR C C 175.481 0.024 1 400 38 38 TYR CA C 55.950 0.046 1 401 38 38 TYR CB C 42.287 0.070 1 402 38 38 TYR CD1 C 132.459 0.018 3 403 38 38 TYR CD2 C 132.459 0.018 3 404 38 38 TYR CE1 C 117.530 0.055 3 405 38 38 TYR CE2 C 117.530 0.055 3 406 38 38 TYR N N 118.594 0.045 1 407 39 39 SER H H 8.808 0.007 1 408 39 39 SER HA H 2.098 0.009 1 409 39 39 SER HB2 H 3.767 0.008 2 410 39 39 SER HB3 H 3.219 0.010 2 411 39 39 SER C C 174.399 0.000 1 412 39 39 SER CA C 55.375 0.084 1 413 39 39 SER CB C 62.873 0.054 1 414 39 39 SER N N 118.327 0.052 1 415 41 41 SER HA H 4.452 0.007 1 416 41 41 SER HB2 H 3.852 0.000 2 417 41 41 SER HB3 H 4.076 0.001 2 418 41 41 SER C C 174.963 0.000 1 419 41 41 SER CA C 57.861 0.054 1 420 41 41 SER CB C 63.763 0.042 1 421 42 42 GLY H H 8.292 0.004 1 422 42 42 GLY HA2 H 3.587 0.007 2 423 42 42 GLY HA3 H 4.259 0.003 2 424 42 42 GLY C C 173.938 0.000 1 425 42 42 GLY CA C 45.429 0.041 1 426 42 42 GLY N N 111.741 0.076 1 427 43 43 LYS H H 7.361 0.004 1 428 43 43 LYS HA H 4.091 0.005 1 429 43 43 LYS HB2 H 1.495 0.013 1 430 43 43 LYS HG2 H 0.788 0.002 2 431 43 43 LYS HG3 H 1.197 0.005 2 432 43 43 LYS HD2 H 1.376 0.006 2 433 43 43 LYS HD3 H 1.572 0.002 2 434 43 43 LYS HE2 H 2.673 0.005 2 435 43 43 LYS HE3 H 2.983 0.001 2 436 43 43 LYS C C 174.049 0.000 1 437 43 43 LYS CA C 56.509 0.092 1 438 43 43 LYS CB C 32.790 0.064 1 439 43 43 LYS CG C 24.792 0.034 1 440 43 43 LYS CD C 28.814 0.049 1 441 43 43 LYS CE C 42.143 0.048 1 442 43 43 LYS N N 122.381 0.043 1 443 44 44 LYS H H 8.078 0.006 1 444 44 44 LYS HA H 4.494 0.008 1 445 44 44 LYS HB2 H 1.583 0.015 2 446 44 44 LYS HB3 H 1.508 0.013 2 447 44 44 LYS HG2 H 0.802 0.007 2 448 44 44 LYS HG3 H 0.594 0.006 2 449 44 44 LYS HD2 H 1.307 0.011 1 450 44 44 LYS HE2 H 2.085 0.009 1 451 44 44 LYS C C 175.970 0.010 1 452 44 44 LYS CA C 55.709 0.012 1 453 44 44 LYS CB C 35.640 0.062 1 454 44 44 LYS CG C 25.196 0.042 1 455 44 44 LYS CD C 30.109 0.034 1 456 44 44 LYS CE C 41.514 0.044 1 457 44 44 LYS N N 125.831 0.068 1 458 45 45 PHE H H 9.707 0.006 1 459 45 45 PHE HA H 4.782 0.017 1 460 45 45 PHE HB2 H 3.101 0.006 2 461 45 45 PHE HB3 H 3.257 0.018 2 462 45 45 PHE HD1 H 7.231 0.016 3 463 45 45 PHE HD2 H 7.231 0.016 3 464 45 45 PHE HE1 H 7.013 0.015 3 465 45 45 PHE HE2 H 7.013 0.015 3 466 45 45 PHE HZ H 5.901 0.003 1 467 45 45 PHE C C 176.205 0.000 1 468 45 45 PHE CA C 57.953 0.043 1 469 45 45 PHE CB C 42.976 0.095 1 470 45 45 PHE CD1 C 131.554 0.000 3 471 45 45 PHE CD2 C 131.554 0.000 3 472 45 45 PHE CE1 C 131.524 0.031 3 473 45 45 PHE CE2 C 131.524 0.031 3 474 45 45 PHE CZ C 129.110 0.072 1 475 45 45 PHE N N 124.636 0.065 1 476 46 46 ARG H H 9.430 0.006 1 477 46 46 ARG HA H 5.400 0.007 1 478 46 46 ARG HB2 H 2.110 0.010 2 479 46 46 ARG HB3 H 2.299 0.011 2 480 46 46 ARG HG2 H 1.653 0.007 2 481 46 46 ARG HG3 H 1.884 0.007 2 482 46 46 ARG HD3 H 3.305 0.004 1 483 46 46 ARG C C 175.059 0.015 1 484 46 46 ARG CA C 55.322 0.057 1 485 46 46 ARG CB C 33.383 0.057 1 486 46 46 ARG CG C 26.408 0.056 1 487 46 46 ARG CD C 43.983 0.039 1 488 46 46 ARG N N 117.959 0.055 1 489 47 47 SER H H 7.926 0.007 1 490 47 47 SER HA H 4.069 0.004 1 491 47 47 SER HB2 H 3.833 0.019 2 492 47 47 SER HB3 H 4.059 0.007 2 493 47 47 SER C C 172.762 0.004 1 494 47 47 SER CA C 56.797 0.042 1 495 47 47 SER CB C 66.892 0.035 1 496 47 47 SER N N 115.115 0.035 1 497 48 48 LYS H H 8.994 0.005 1 498 48 48 LYS HA H 4.099 0.014 1 499 48 48 LYS HB2 H 1.677 0.019 1 500 48 48 LYS HD2 H 1.637 0.000 2 501 48 48 LYS HD3 H 1.434 0.016 2 502 48 48 LYS HE2 H 3.230 0.021 1 503 48 48 LYS CA C 61.570 0.033 1 504 48 48 LYS CB C 30.250 0.074 1 505 48 48 LYS CD C 26.877 0.057 1 506 48 48 LYS CE C 43.453 0.000 1 507 48 48 LYS N N 122.914 0.095 1 508 49 49 PRO HA H 4.384 0.008 1 509 49 49 PRO HB2 H 1.897 0.008 2 510 49 49 PRO HB3 H 2.379 0.007 2 511 49 49 PRO HG2 H 2.188 0.007 2 512 49 49 PRO HG3 H 1.985 0.008 2 513 49 49 PRO HD2 H 3.812 0.013 2 514 49 49 PRO HD3 H 3.925 0.006 2 515 49 49 PRO C C 179.505 0.023 1 516 49 49 PRO CA C 66.262 0.076 1 517 49 49 PRO CB C 31.254 0.052 1 518 49 49 PRO CG C 28.842 0.046 1 519 49 49 PRO CD C 49.922 0.101 1 520 50 50 GLN H H 7.333 0.007 1 521 50 50 GLN HA H 4.159 0.011 1 522 50 50 GLN HB2 H 2.632 0.011 2 523 50 50 GLN HB3 H 2.377 0.010 2 524 50 50 GLN HG2 H 2.565 0.010 2 525 50 50 GLN HG3 H 2.817 0.006 2 526 50 50 GLN HE21 H 6.992 0.004 1 527 50 50 GLN HE22 H 7.647 0.012 1 528 50 50 GLN C C 179.539 0.000 1 529 50 50 GLN CA C 59.213 0.056 1 530 50 50 GLN CB C 29.365 0.054 1 531 50 50 GLN CG C 33.661 0.035 1 532 50 50 GLN N N 116.141 0.027 1 533 50 50 GLN NE2 N 111.879 0.032 1 534 51 51 LEU H H 7.957 0.006 1 535 51 51 LEU HA H 3.812 0.011 1 536 51 51 LEU HB2 H 1.814 0.004 2 537 51 51 LEU HB3 H 1.558 0.007 2 538 51 51 LEU HG H 1.155 0.008 1 539 51 51 LEU HD1 H 0.148 0.008 2 540 51 51 LEU HD2 H 0.159 0.013 2 541 51 51 LEU C C 177.948 0.035 1 542 51 51 LEU CA C 58.144 0.091 1 543 51 51 LEU CB C 43.451 0.068 1 544 51 51 LEU CG C 26.666 0.029 1 545 51 51 LEU CD1 C 25.378 0.051 2 546 51 51 LEU CD2 C 25.948 0.069 2 547 51 51 LEU N N 122.318 0.065 1 548 52 52 ALA H H 9.134 0.004 1 549 52 52 ALA HA H 3.910 0.012 1 550 52 52 ALA HB H 1.421 0.008 1 551 52 52 ALA C C 181.360 0.016 1 552 52 52 ALA CA C 54.894 0.044 1 553 52 52 ALA CB C 18.186 0.032 1 554 52 52 ALA N N 120.627 0.042 1 555 53 53 ARG H H 8.095 0.005 1 556 53 53 ARG HA H 4.110 0.008 1 557 53 53 ARG HB2 H 2.002 0.010 2 558 53 53 ARG HB3 H 2.046 0.016 2 559 53 53 ARG HG2 H 1.925 0.007 2 560 53 53 ARG HG3 H 1.694 0.009 2 561 53 53 ARG HD2 H 3.276 0.008 2 562 53 53 ARG HD3 H 3.364 0.006 2 563 53 53 ARG C C 178.186 0.010 1 564 53 53 ARG CA C 59.296 0.055 1 565 53 53 ARG CB C 30.555 0.043 1 566 53 53 ARG CG C 28.213 0.040 1 567 53 53 ARG CD C 43.770 0.080 1 568 53 53 ARG N N 118.087 0.029 1 569 54 54 TYR H H 7.584 0.004 1 570 54 54 TYR HA H 4.377 0.006 1 571 54 54 TYR HB2 H 3.470 0.006 2 572 54 54 TYR HB3 H 2.987 0.006 2 573 54 54 TYR HD1 H 7.258 0.008 3 574 54 54 TYR HD2 H 7.258 0.008 3 575 54 54 TYR HE1 H 7.107 0.014 3 576 54 54 TYR HE2 H 7.107 0.014 3 577 54 54 TYR C C 177.809 0.007 1 578 54 54 TYR CA C 61.342 0.060 1 579 54 54 TYR CB C 40.399 0.058 1 580 54 54 TYR CD1 C 133.686 0.045 3 581 54 54 TYR CD2 C 133.686 0.045 3 582 54 54 TYR CE1 C 118.344 0.022 3 583 54 54 TYR CE2 C 118.344 0.022 3 584 54 54 TYR N N 119.692 0.023 1 585 55 55 LEU H H 8.279 0.007 1 586 55 55 LEU HA H 4.155 0.007 1 587 55 55 LEU HB2 H 1.262 0.008 2 588 55 55 LEU HB3 H 1.583 0.006 2 589 55 55 LEU HG H 1.482 0.010 1 590 55 55 LEU HD1 H 0.678 0.007 2 591 55 55 LEU HD2 H 0.144 0.005 2 592 55 55 LEU C C 178.784 0.000 1 593 55 55 LEU CA C 55.788 0.044 1 594 55 55 LEU CB C 42.783 0.048 1 595 55 55 LEU CG C 27.416 0.046 1 596 55 55 LEU CD1 C 25.767 0.078 2 597 55 55 LEU CD2 C 23.081 0.017 2 598 55 55 LEU N N 117.313 0.083 1 599 56 56 GLY H H 7.911 0.005 1 600 56 56 GLY HA3 H 3.939 0.003 1 601 56 56 GLY C C 174.749 0.000 1 602 56 56 GLY CA C 46.751 0.043 1 603 56 56 GLY N N 108.526 0.032 1 604 57 57 GLY H H 8.644 0.004 1 605 57 57 GLY HA2 H 4.018 0.016 2 606 57 57 GLY HA3 H 3.829 0.002 2 607 57 57 GLY C C 175.034 0.051 1 608 57 57 GLY CA C 45.648 0.000 1 609 57 57 GLY N N 109.514 0.015 1 610 58 58 SER H H 8.058 0.003 1 611 58 58 SER HA H 4.355 0.003 1 612 58 58 SER HB2 H 3.884 0.008 1 613 58 58 SER C C 173.748 0.000 1 614 58 58 SER CA C 60.013 0.062 1 615 58 58 SER CB C 64.173 0.037 1 616 58 58 SER N N 114.666 0.105 1 617 59 59 MET H H 7.442 0.006 1 618 59 59 MET HA H 4.475 0.003 1 619 59 59 MET HB3 H 1.696 0.007 1 620 59 59 MET HG2 H 2.147 0.007 2 621 59 59 MET HG3 H 2.086 0.007 2 622 59 59 MET HE H 1.816 0.004 1 623 59 59 MET C C 172.909 0.000 1 624 59 59 MET CA C 56.185 0.000 1 625 59 59 MET CB C 35.552 0.002 1 626 59 59 MET CG C 31.666 0.037 1 627 59 59 MET CE C 17.030 0.017 1 628 59 59 MET N N 118.467 0.023 1 629 60 60 ASP H H 8.401 0.005 1 630 60 60 ASP HA H 4.694 0.005 1 631 60 60 ASP HB2 H 2.575 0.005 2 632 60 60 ASP HB3 H 2.841 0.006 2 633 60 60 ASP C C 176.867 0.000 1 634 60 60 ASP CA C 53.281 0.111 1 635 60 60 ASP CB C 40.980 0.057 1 636 60 60 ASP N N 121.779 0.037 1 637 61 61 LEU H H 9.015 0.006 1 638 61 61 LEU HA H 4.394 0.009 1 639 61 61 LEU HB2 H 1.583 0.007 2 640 61 61 LEU HB3 H 1.710 0.009 2 641 61 61 LEU HG H 1.362 0.013 1 642 61 61 LEU HD1 H 0.429 0.012 2 643 61 61 LEU HD2 H 0.149 0.006 2 644 61 61 LEU C C 178.536 0.010 1 645 61 61 LEU CA C 54.039 0.068 1 646 61 61 LEU CB C 41.613 0.069 1 647 61 61 LEU CG C 26.965 0.073 1 648 61 61 LEU CD1 C 25.641 0.019 2 649 61 61 LEU CD2 C 22.737 0.048 2 650 61 61 LEU N N 126.474 0.066 1 651 62 62 SER H H 8.871 0.004 1 652 62 62 SER HA H 4.125 0.006 1 653 62 62 SER HB2 H 3.926 0.002 2 654 62 62 SER HB3 H 3.994 0.001 2 655 62 62 SER C C 176.669 0.000 1 656 62 62 SER CA C 63.345 0.003 1 657 62 62 SER CB C 62.553 0.013 1 658 62 62 SER N N 120.014 0.038 1 659 63 63 THR H H 8.363 0.006 1 660 63 63 THR HA H 4.510 0.006 1 661 63 63 THR HB H 4.569 0.005 1 662 63 63 THR HG2 H 1.066 0.003 1 663 63 63 THR C C 173.862 0.000 1 664 63 63 THR CA C 61.006 0.065 1 665 63 63 THR CB C 67.976 0.039 1 666 63 63 THR CG2 C 21.532 0.008 1 667 63 63 THR N N 110.495 0.040 1 668 64 64 PHE H H 7.472 0.006 1 669 64 64 PHE HA H 4.616 0.008 1 670 64 64 PHE HB2 H 2.759 0.007 2 671 64 64 PHE HB3 H 2.904 0.012 2 672 64 64 PHE HD1 H 6.731 0.011 3 673 64 64 PHE HD2 H 6.731 0.011 3 674 64 64 PHE HE1 H 6.632 0.016 3 675 64 64 PHE HE2 H 6.632 0.016 3 676 64 64 PHE C C 173.716 0.002 1 677 64 64 PHE CA C 58.017 0.038 1 678 64 64 PHE CB C 40.944 0.058 1 679 64 64 PHE CD1 C 130.753 0.075 3 680 64 64 PHE CD2 C 130.753 0.075 3 681 64 64 PHE CE1 C 130.334 0.014 3 682 64 64 PHE CE2 C 130.334 0.014 3 683 64 64 PHE N N 123.605 0.043 1 684 65 65 ASP H H 8.574 0.005 1 685 65 65 ASP HA H 4.527 0.004 1 686 65 65 ASP HB3 H 2.261 0.006 1 687 65 65 ASP C C 173.973 0.000 1 688 65 65 ASP CA C 52.813 0.017 1 689 65 65 ASP CB C 41.948 0.005 1 690 65 65 ASP N N 129.564 0.037 1 691 66 66 PHE H H 8.886 0.007 1 692 66 66 PHE HA H 3.657 0.009 1 693 66 66 PHE HB2 H 3.360 0.007 2 694 66 66 PHE HB3 H 2.941 0.011 2 695 66 66 PHE HD1 H 7.047 0.020 3 696 66 66 PHE HD2 H 7.047 0.020 3 697 66 66 PHE HE1 H 7.277 0.021 3 698 66 66 PHE HE2 H 7.277 0.021 3 699 66 66 PHE C C 177.535 0.000 1 700 66 66 PHE CA C 61.746 0.034 1 701 66 66 PHE CB C 41.242 0.058 1 702 66 66 PHE N N 128.221 0.071 1 703 67 67 ARG H H 8.804 0.005 1 704 67 67 ARG HA H 4.761 0.009 1 705 67 67 ARG HB2 H 1.995 0.003 2 706 67 67 ARG HB3 H 2.166 0.009 2 707 67 67 ARG HG2 H 1.809 0.005 2 708 67 67 ARG HG3 H 1.700 0.016 2 709 67 67 ARG HD3 H 3.335 0.005 1 710 67 67 ARG C C 178.024 0.000 1 711 67 67 ARG CA C 59.661 0.054 1 712 67 67 ARG CB C 29.729 0.090 1 713 67 67 ARG CG C 27.447 0.062 1 714 67 67 ARG CD C 42.932 0.066 1 715 67 67 ARG N N 116.246 0.066 1 716 68 68 THR H H 7.407 0.004 1 717 68 68 THR HA H 4.199 0.002 1 718 68 68 THR HB H 4.086 0.002 1 719 68 68 THR HG2 H 1.148 0.007 1 720 68 68 THR C C 176.417 0.000 1 721 68 68 THR CA C 62.233 0.031 1 722 68 68 THR CB C 71.221 0.072 1 723 68 68 THR CG2 C 21.578 0.062 1 724 68 68 THR N N 105.409 0.046 1 725 69 69 GLY H H 8.344 0.005 1 726 69 69 GLY HA2 H 3.847 0.000 2 727 69 69 GLY HA3 H 3.707 0.000 2 728 69 69 GLY CA C 47.214 0.056 1 729 69 69 GLY N N 113.199 0.028 1 730 70 70 LYS H H 6.887 0.007 1 731 70 70 LYS HA H 4.398 0.013 1 732 70 70 LYS HB2 H 1.485 0.009 2 733 70 70 LYS HB3 H 1.661 0.005 2 734 70 70 LYS HG2 H 1.260 0.004 1 735 70 70 LYS HD2 H 1.589 0.006 1 736 70 70 LYS HE2 H 2.931 0.007 1 737 70 70 LYS C C 175.022 0.019 1 738 70 70 LYS CA C 54.613 0.066 1 739 70 70 LYS CB C 35.075 0.073 1 740 70 70 LYS CG C 24.865 0.023 1 741 70 70 LYS CD C 29.038 0.088 1 742 70 70 LYS CE C 42.260 0.033 1 743 70 70 LYS N N 116.533 0.066 1 744 71 71 MET H H 8.423 0.006 1 745 71 71 MET HA H 4.770 0.008 1 746 71 71 MET HB2 H 2.134 0.011 2 747 71 71 MET HB3 H 1.919 0.004 2 748 71 71 MET HG2 H 2.622 0.003 1 749 71 71 MET HE H 2.010 0.002 1 750 71 71 MET C C 175.810 0.014 1 751 71 71 MET CA C 54.296 0.058 1 752 71 71 MET CB C 32.118 0.057 1 753 71 71 MET CG C 32.690 0.003 1 754 71 71 MET CE C 17.342 0.025 1 755 71 71 MET N N 119.590 0.036 1 756 72 72 LEU H H 8.168 0.004 1 757 72 72 LEU HA H 4.156 0.003 1 758 72 72 LEU HB3 H 1.580 0.005 1 759 72 72 LEU HG H 1.704 0.000 1 760 72 72 LEU HD1 H 0.783 0.011 2 761 72 72 LEU HD2 H 0.820 0.017 2 762 72 72 LEU C C 182.447 0.000 1 763 72 72 LEU CA C 56.739 0.113 1 764 72 72 LEU CB C 42.838 0.063 1 765 72 72 LEU CG C 27.275 0.032 1 766 72 72 LEU CD1 C 23.126 0.064 2 767 72 72 LEU CD2 C 25.299 0.089 2 768 72 72 LEU N N 131.626 0.042 1 stop_ save_