data_15509 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of PARC CPH Domain. NESG Target HR3443B/SGC-Toronto ; _BMRB_accession_number 15509 _BMRB_flat_file_name bmr15509.str _Entry_type original _Submission_date 2007-10-04 _Accession_date 2007-10-04 _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 Kaustov Lilia . . 2 Liao Jack C.C. . 3 Lemak Sasha . . 4 Duan Shili . . 5 Muhandiram Ranjith . . 6 Karra Murthy . . 7 Srisailam Sampath . . 8 Sundstrom Martin . . 9 Weigelt Johan . . 10 Edwards Aled . . 11 Dhe-Paganon Sirano . . 12 Arrowsmith Cheryl H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 555 "13C chemical shifts" 372 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-11-19 original author . stop_ _Original_release_date 2007-11-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Solution Structure of PARC CPH Domain' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kaustov Lilia . . 2 Liao Jack C.C. . 3 Lemak Sasha . . 4 Duan Shili . . 5 Muhandiram Ranjith . . 6 Karra Murthy . . 7 Srisailam Sampath H. . 8 Dhe-Paganon Sirano . . 9 Arrowsmith Cheryl . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CPH domain monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $PARC 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_PARC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PARC _Molecular_mass 15094.872 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; GSHMRSEFSSRGGYGEYVQQ TLQPGMRVRMLDDYEEISAG DEGEFRQSNNGIPPVQVFWQ STGRTYWVHWHMLEILGPEE ATEDKASAAVEKGAGATVLG TAFPS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 ARG 6 SER 7 GLU 8 PHE 9 SER 10 SER 11 ARG 12 GLY 13 GLY 14 TYR 15 GLY 16 GLU 17 TYR 18 VAL 19 GLN 20 GLN 21 THR 22 LEU 23 GLN 24 PRO 25 GLY 26 MET 27 ARG 28 VAL 29 ARG 30 MET 31 LEU 32 ASP 33 ASP 34 TYR 35 GLU 36 GLU 37 ILE 38 SER 39 ALA 40 GLY 41 ASP 42 GLU 43 GLY 44 GLU 45 PHE 46 ARG 47 GLN 48 SER 49 ASN 50 ASN 51 GLY 52 ILE 53 PRO 54 PRO 55 VAL 56 GLN 57 VAL 58 PHE 59 TRP 60 GLN 61 SER 62 THR 63 GLY 64 ARG 65 THR 66 TYR 67 TRP 68 VAL 69 HIS 70 TRP 71 HIS 72 MET 73 LEU 74 GLU 75 ILE 76 LEU 77 GLY 78 PRO 79 GLU 80 GLU 81 ALA 82 THR 83 GLU 84 ASP 85 LYS 86 ALA 87 SER 88 ALA 89 ALA 90 VAL 91 GLU 92 LYS 93 GLY 94 ALA 95 GLY 96 ALA 97 THR 98 VAL 99 LEU 100 GLY 101 THR 102 ALA 103 PHE 104 PRO 105 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 2JUF "Nmr Solution Structure Of Parc Cph Domain. Nesg Target Hr3443bSGC-Toronto" 100.00 105 100.00 100.00 1.43e-70 DBJ BAI45256 "cullin 9 [synthetic construct]" 96.19 2517 99.01 99.01 1.57e-60 EMBL CAC85756 "putative E3 ubiquitin ligase [Homo sapiens]" 96.19 2517 99.01 99.01 1.57e-60 EMBL CAH18328 "hypothetical protein [Homo sapiens]" 96.19 2517 99.01 99.01 1.57e-60 EMBL CAH18696 "hypothetical protein [Homo sapiens]" 96.19 2489 99.01 99.01 1.55e-60 GB AAH28159 "CUL9 protein, partial [Homo sapiens]" 96.19 763 99.01 99.01 1.00e-61 GB AAI48598 "Cullin 9, partial [synthetic construct]" 96.19 2517 99.01 99.01 1.57e-60 GB AAN61516 "p53-associated parkin-like cytoplasmic protein [Homo sapiens]" 96.19 2517 99.01 99.01 1.57e-60 GB EAX04163 "p53-associated parkin-like cytoplasmic protein, isoform CRA_a [Homo sapiens]" 96.19 2518 99.01 99.01 1.57e-60 GB EAX04164 "p53-associated parkin-like cytoplasmic protein, isoform CRA_b [Homo sapiens]" 96.19 948 99.01 99.01 1.24e-61 REF NP_055904 "cullin-9 [Homo sapiens]" 96.19 2517 99.01 99.01 1.57e-60 REF XP_002746613 "PREDICTED: cullin-9 isoform X3 [Callithrix jacchus]" 96.19 2520 98.02 98.02 1.47e-59 REF XP_002808431 "PREDICTED: LOW QUALITY PROTEIN: cullin-9-like [Macaca mulatta]" 96.19 2517 99.01 99.01 1.77e-60 REF XP_003833312 "PREDICTED: cullin-9 isoform X1 [Pan paniscus]" 99.05 2517 97.12 97.12 6.99e-61 REF XP_003897675 "PREDICTED: LOW QUALITY PROTEIN: cullin-9 [Papio anubis]" 96.19 2512 98.02 99.01 4.87e-60 SP Q8IWT3 "RecName: Full=Cullin-9; Short=CUL-9; AltName: Full=UbcH7-associated protein 1; AltName: Full=p53-associated parkin-like cytopla" 96.19 2517 99.01 99.01 1.57e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PARC 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 $PARC 'recombinant technology' . Escherichia coli . pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_PARC_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PARC 25 mM '[U-13C; U-15N]' 'sodium chloride' 250 mM 'natural abundance' H2O 90 % 'natural abundance' PMSF 0.5 mM 'natural abundance' Benzamidine 1 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 55 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . Goddard . . 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' processing refinement 'structure solution' stop_ _Details . 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 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $PARC_sample save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $PARC_sample save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $PARC_sample save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $PARC_sample save_ save_3D_Cc(CO)NH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Cc(CO)NH-TOCSY' _Sample_label $PARC_sample save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $PARC_sample save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $PARC_sample save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $PARC_sample save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $PARC_sample save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $PARC_sample save_ save_Hc(CO)NH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name Hc(CO)NH-TOCSY _Sample_label $PARC_sample save_ ####################### # Sample conditions # ####################### save_PARC_cond _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.25 . M pH 7.4 . pH pressure 1 . atm temperature 298.15 . 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 acetate C 13 'methyl carbon' ppm . . indirect . . . 1.0 water H 1 protons ppm . internal direct . . . 1.0 'ammonium chloride' N 15 nitrogen ppm . . indirect . . . 1.0 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_ _Software_label $CYANA stop_ loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D Cc(CO)NH-TOCSY' '3D HCCH-TOCSY' '3D HNCO' '3D HBHA(CO)NH' Hc(CO)NH-TOCSY stop_ loop_ _Sample_label $PARC_sample stop_ _Sample_conditions_label $PARC_cond _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 GLY HA2 H 3.69 0.03 2 2 1 1 GLY HA3 H 4.49 0.03 2 3 1 1 GLY CA C 44.5 0.3 1 4 2 2 SER H H 8.00 0.03 1 5 2 2 SER HA H 4.42 0.03 1 6 2 2 SER HB2 H 3.91 0.03 2 7 2 2 SER HB3 H 3.91 0.03 2 8 2 2 SER CA C 58.2 0.3 1 9 2 2 SER CB C 63.9 0.3 1 10 2 2 SER N N 119.6 0.3 1 11 3 3 HIS HA H 4.77 0.03 1 12 3 3 HIS HB2 H 3.27 0.03 2 13 3 3 HIS HB3 H 3.27 0.03 2 14 3 3 HIS C C 178.0 0.3 1 15 3 3 HIS CB C 30.6 0.3 1 16 3 3 HIS N N 127.9 0.3 1 17 4 4 MET H H 7.55 0.03 1 18 4 4 MET HA H 4.69 0.03 1 19 4 4 MET HB2 H 1.90 0.03 2 20 4 4 MET HB3 H 1.90 0.03 2 21 4 4 MET HE H 1.89 0.03 1 22 4 4 MET HG2 H 2.55 0.03 2 23 4 4 MET HG3 H 2.70 0.03 2 24 4 4 MET C C 176.4 0.3 1 25 4 4 MET CA C 55.0 0.3 1 26 4 4 MET CE C 16.4 0.3 1 27 4 4 MET CG C 33.1 0.3 1 28 4 4 MET N N 119.0 0.3 1 29 5 5 ARG H H 8.69 0.03 1 30 5 5 ARG HA H 4.62 0.03 1 31 5 5 ARG HB2 H 0.74 0.03 2 32 5 5 ARG HB3 H 1.59 0.03 2 33 5 5 ARG HD2 H 3.03 0.03 2 34 5 5 ARG HD3 H 3.40 0.03 2 35 5 5 ARG HG2 H 0.95 0.03 2 36 5 5 ARG HG3 H 1.21 0.03 2 37 5 5 ARG C C 177.8 0.3 1 38 5 5 ARG CA C 60.2 0.3 1 39 5 5 ARG CB C 30.4 0.3 1 40 5 5 ARG CD C 44.5 0.3 1 41 5 5 ARG CG C 25.8 0.3 1 42 5 5 ARG N N 124.3 0.3 1 43 6 6 SER H H 8.11 0.03 1 44 6 6 SER HA H 4.26 0.03 1 45 6 6 SER HB2 H 3.81 0.03 2 46 6 6 SER HB3 H 3.99 0.03 2 47 6 6 SER C C 174.9 0.3 1 48 6 6 SER CA C 59.8 0.3 1 49 6 6 SER CB C 62.3 0.3 1 50 6 6 SER N N 111.5 0.3 1 51 7 7 GLU H H 7.86 0.03 1 52 7 7 GLU HA H 4.31 0.03 1 53 7 7 GLU HB2 H 1.97 0.03 2 54 7 7 GLU HB3 H 2.07 0.03 2 55 7 7 GLU HG2 H 2.29 0.03 2 56 7 7 GLU HG3 H 2.29 0.03 2 57 7 7 GLU C C 176.5 0.3 1 58 7 7 GLU CA C 56.5 0.3 1 59 7 7 GLU CB C 30.3 0.3 1 60 7 7 GLU CG C 36.3 0.3 1 61 7 7 GLU N N 119.1 0.3 1 62 8 8 PHE H H 8.43 0.03 1 63 8 8 PHE N N 122.8 0.3 1 64 9 9 SER HA H 4.26 0.03 1 65 9 9 SER HB2 H 4.01 0.03 2 66 9 9 SER HB3 H 4.01 0.03 2 67 9 9 SER C C 174.3 0.3 1 68 9 9 SER CA C 60.3 0.3 1 69 9 9 SER CB C 63.2 0.3 1 70 10 10 SER H H 7.84 0.03 1 71 10 10 SER HA H 4.82 0.03 1 72 10 10 SER HB2 H 4.06 0.03 2 73 10 10 SER HB3 H 4.20 0.03 2 74 10 10 SER CA C 56.7 0.3 1 75 10 10 SER CB C 65.9 0.3 1 76 10 10 SER N N 112.6 0.3 1 77 11 11 ARG HA H 4.17 0.03 1 78 11 11 ARG HB2 H 1.55 0.03 2 79 11 11 ARG HB3 H 1.80 0.03 2 80 11 11 ARG HD2 H 2.96 0.03 2 81 11 11 ARG HD3 H 2.95 0.03 2 82 11 11 ARG HG2 H 1.63 0.03 2 83 11 11 ARG HG3 H 1.63 0.03 2 84 11 11 ARG C C 178.7 0.3 1 85 11 11 ARG CA C 58.8 0.3 1 86 11 11 ARG CB C 29.9 0.3 1 87 11 11 ARG CD C 43.2 0.3 1 88 11 11 ARG CG C 27.6 0.3 1 89 12 12 GLY H H 8.71 0.03 1 90 12 12 GLY HA2 H 4.31 0.03 2 91 12 12 GLY HA3 H 3.94 0.03 2 92 12 12 GLY C C 176.8 0.3 1 93 12 12 GLY N N 107.9 0.3 1 94 13 13 GLY H H 8.30 0.03 1 95 13 13 GLY HA2 H 3.97 0.03 2 96 13 13 GLY HA3 H 4.15 0.03 2 97 13 13 GLY C C 176.8 0.3 1 98 13 13 GLY CA C 46.8 0.3 1 99 13 13 GLY N N 110.8 0.3 1 100 14 14 TYR H H 7.97 0.03 1 101 14 14 TYR HA H 3.51 0.03 1 102 14 14 TYR HB2 H 2.83 0.03 2 103 14 14 TYR HB3 H 3.01 0.03 2 104 14 14 TYR HD1 H 6.78 0.03 3 105 14 14 TYR HD2 H 6.78 0.03 3 106 14 14 TYR HE1 H 6.81 0.03 3 107 14 14 TYR HE2 H 6.81 0.03 3 108 14 14 TYR C C 176.9 0.3 1 109 14 14 TYR CA C 61.3 0.3 1 110 14 14 TYR CB C 38.0 0.3 1 111 14 14 TYR CD1 C 133.0 0.3 1 112 14 14 TYR CE1 C 118.7 0.3 1 113 14 14 TYR N N 123.9 0.3 1 114 15 15 GLY H H 8.84 0.03 1 115 15 15 GLY HA2 H 3.37 0.03 2 116 15 15 GLY HA3 H 4.18 0.03 2 117 15 15 GLY C C 174.9 0.3 1 118 15 15 GLY CA C 47.1 0.3 1 119 15 15 GLY N N 105.7 0.3 1 120 16 16 GLU H H 7.88 0.03 1 121 16 16 GLU HA H 3.79 0.03 1 122 16 16 GLU HB2 H 1.99 0.03 2 123 16 16 GLU HB3 H 2.13 0.03 2 124 16 16 GLU HG2 H 2.38 0.03 2 125 16 16 GLU HG3 H 2.38 0.03 2 126 16 16 GLU C C 178.2 0.3 1 127 16 16 GLU CA C 59.3 0.3 1 128 16 16 GLU CB C 29.4 0.3 1 129 16 16 GLU CG C 36.6 0.3 1 130 16 16 GLU N N 120.3 0.3 1 131 17 17 TYR H H 7.33 0.03 1 132 17 17 TYR HA H 4.19 0.03 1 133 17 17 TYR HB2 H 3.00 0.03 2 134 17 17 TYR HB3 H 3.29 0.03 2 135 17 17 TYR HD1 H 6.87 0.03 3 136 17 17 TYR HD2 H 6.87 0.03 3 137 17 17 TYR HE1 H 6.84 0.03 3 138 17 17 TYR HE2 H 6.84 0.03 3 139 17 17 TYR C C 178.3 0.3 1 140 17 17 TYR CA C 60.8 0.3 1 141 17 17 TYR CB C 37.6 0.3 1 142 17 17 TYR CD1 C 133.2 0.3 1 143 17 17 TYR CE1 C 118.2 0.3 1 144 17 17 TYR N N 121.7 0.3 1 145 18 18 VAL H H 8.04 0.03 1 146 18 18 VAL HA H 2.88 0.03 1 147 18 18 VAL HB H 1.94 0.03 1 148 18 18 VAL HG1 H 0.57 0.03 2 149 18 18 VAL HG2 H 1.08 0.03 2 150 18 18 VAL C C 177.8 0.3 1 151 18 18 VAL CA C 67.3 0.3 1 152 18 18 VAL CB C 31.9 0.3 1 153 18 18 VAL CG2 C 22.4 0.3 1 154 18 18 VAL N N 123.8 0.3 1 155 19 19 GLN H H 7.86 0.03 1 156 19 19 GLN HA H 3.80 0.03 1 157 19 19 GLN HB2 H 0.07 0.03 2 158 19 19 GLN HB3 H 1.34 0.03 2 159 19 19 GLN HE21 H 6.86 0.03 2 160 19 19 GLN HE22 H 7.36 0.03 2 161 19 19 GLN HG2 H 2.45 0.03 2 162 19 19 GLN HG3 H 2.45 0.03 2 163 19 19 GLN C C 177.7 0.3 1 164 19 19 GLN CA C 58.1 0.3 1 165 19 19 GLN CB C 26.7 0.3 1 166 19 19 GLN CG C 32.5 0.3 1 167 19 19 GLN N N 119.2 0.3 1 168 19 19 GLN NE2 N 112.7 0.3 1 169 20 20 GLN H H 7.38 0.03 1 170 20 20 GLN HA H 3.91 0.03 1 171 20 20 GLN HB2 H 1.99 0.03 2 172 20 20 GLN HB3 H 2.11 0.03 2 173 20 20 GLN HE21 H 6.64 0.03 2 174 20 20 GLN HE22 H 6.93 0.03 2 175 20 20 GLN HG2 H 2.38 0.03 2 176 20 20 GLN HG3 H 2.38 0.03 2 177 20 20 GLN C C 176.5 0.3 1 178 20 20 GLN CA C 56.8 0.3 1 179 20 20 GLN CB C 28.9 0.3 1 180 20 20 GLN CG C 33.8 0.3 1 181 20 20 GLN N N 114.9 0.3 1 182 20 20 GLN NE2 N 109.7 0.3 1 183 21 21 THR H H 7.26 0.03 1 184 21 21 THR HA H 3.93 0.03 1 185 21 21 THR HB H 3.37 0.03 1 186 21 21 THR HG2 H 1.06 0.03 1 187 21 21 THR C C 174.7 0.3 1 188 21 21 THR CA C 64.6 0.3 1 189 21 21 THR CB C 69.6 0.3 1 190 21 21 THR CG2 C 21.5 0.3 1 191 21 21 THR N N 115.2 0.3 1 192 22 22 LEU H H 7.96 0.03 1 193 22 22 LEU HA H 4.05 0.03 1 194 22 22 LEU HB2 H 1.25 0.03 2 195 22 22 LEU HB3 H 1.25 0.03 2 196 22 22 LEU HD1 H 0.49 0.03 2 197 22 22 LEU HD2 H 0.39 0.03 2 198 22 22 LEU C C 174.7 0.3 1 199 22 22 LEU CD1 C 25.7 0.3 1 200 22 22 LEU CD2 C 25.2 0.3 1 201 22 22 LEU N N 122.2 0.3 1 202 23 23 GLN H H 7.92 0.03 1 203 23 23 GLN HA H 5.04 0.03 1 204 23 23 GLN HB2 H 1.74 0.03 2 205 23 23 GLN HB3 H 2.30 0.03 2 206 23 23 GLN HE21 H 6.82 0.03 2 207 23 23 GLN HE22 H 7.37 0.03 2 208 23 23 GLN HG2 H 2.46 0.03 2 209 23 23 GLN HG3 H 2.49 0.03 2 210 23 23 GLN CA C 52.3 0.3 1 211 23 23 GLN CB C 30.3 0.3 1 212 23 23 GLN CG C 32.8 0.3 1 213 23 23 GLN N N 123.1 0.3 1 214 23 23 GLN NE2 N 111.4 0.3 1 215 24 24 PRO HA H 3.96 0.03 1 216 24 24 PRO HB2 H 1.86 0.03 2 217 24 24 PRO HB3 H 2.22 0.03 2 218 24 24 PRO HD2 H 3.77 0.03 2 219 24 24 PRO HD3 H 4.12 0.03 2 220 24 24 PRO HG2 H 2.24 0.03 2 221 24 24 PRO HG3 H 2.24 0.03 2 222 24 24 PRO CA C 64.7 0.3 1 223 24 24 PRO CB C 31.9 0.3 1 224 24 24 PRO CD C 51.0 0.3 1 225 24 24 PRO CG C 27.9 0.3 1 226 25 25 GLY H H 8.87 0.03 1 227 25 25 GLY HA2 H 3.69 0.03 2 228 25 25 GLY HA3 H 4.49 0.03 2 229 25 25 GLY CA C 44.8 0.3 1 230 25 25 GLY N N 112.9 0.3 1 231 26 26 MET H H 8.01 0.03 1 232 26 26 MET HA H 4.33 0.03 1 233 26 26 MET HB2 H 2.14 0.03 2 234 26 26 MET HB3 H 2.14 0.03 2 235 26 26 MET HE H 0.97 0.03 1 236 26 26 MET HG2 H 2.69 0.03 2 237 26 26 MET HG3 H 2.93 0.03 2 238 26 26 MET C C 175.1 0.3 1 239 26 26 MET CA C 57.7 0.3 1 240 26 26 MET CB C 33.9 0.3 1 241 26 26 MET CG C 33.9 0.3 1 242 26 26 MET N N 119.4 0.3 1 243 27 27 ARG H H 8.68 0.03 1 244 27 27 ARG HA H 5.09 0.03 1 245 27 27 ARG HB2 H 1.91 0.03 2 246 27 27 ARG HB3 H 1.93 0.03 2 247 27 27 ARG HD2 H 3.29 0.03 2 248 27 27 ARG HD3 H 3.35 0.03 2 249 27 27 ARG HG2 H 1.67 0.03 2 250 27 27 ARG HG3 H 1.93 0.03 2 251 27 27 ARG C C 176.1 0.3 1 252 27 27 ARG CA C 55.6 0.3 1 253 27 27 ARG CB C 31.6 0.3 1 254 27 27 ARG CD C 43.3 0.3 1 255 27 27 ARG CG C 28.1 0.3 1 256 27 27 ARG N N 121.5 0.3 1 257 28 28 VAL H H 8.69 0.03 1 258 28 28 VAL HA H 5.51 0.03 1 259 28 28 VAL HB H 2.10 0.03 1 260 28 28 VAL HG1 H 0.38 0.03 2 261 28 28 VAL HG2 H 0.82 0.03 2 262 28 28 VAL C C 173.1 0.3 1 263 28 28 VAL CA C 57.8 0.3 1 264 28 28 VAL CB C 36.6 0.3 1 265 28 28 VAL CG1 C 18.9 0.3 1 266 28 28 VAL CG2 C 23.6 0.3 1 267 28 28 VAL N N 112.6 0.3 1 268 29 29 ARG H H 9.26 0.03 1 269 29 29 ARG HA H 5.52 0.03 1 270 29 29 ARG HB2 H 1.81 0.03 2 271 29 29 ARG HB3 H 1.94 0.03 2 272 29 29 ARG HD2 H 3.38 0.03 2 273 29 29 ARG HD3 H 3.38 0.03 2 274 29 29 ARG HG2 H 1.65 0.03 2 275 29 29 ARG HG3 H 1.65 0.03 2 276 29 29 ARG C C 175.0 0.3 1 277 29 29 ARG CA C 53.5 0.3 1 278 29 29 ARG CB C 35.1 0.3 1 279 29 29 ARG CD C 43.7 0.3 1 280 29 29 ARG CG C 27.1 0.3 1 281 29 29 ARG N N 120.3 0.3 1 282 30 30 MET H H 9.37 0.03 1 283 30 30 MET HA H 4.81 0.03 1 284 30 30 MET HB2 H 2.10 0.03 2 285 30 30 MET HB3 H 2.10 0.03 2 286 30 30 MET HG2 H 2.69 0.03 2 287 30 30 MET HG3 H 2.69 0.03 2 288 30 30 MET C C 178.1 0.3 1 289 30 30 MET CA C 55.2 0.3 1 290 30 30 MET CB C 33.8 0.3 1 291 30 30 MET CG C 33.8 0.3 1 292 30 30 MET N N 126.0 0.3 1 293 31 31 LEU H H 9.95 0.03 1 294 31 31 LEU HA H 4.43 0.03 1 295 31 31 LEU HB2 H 1.70 0.03 2 296 31 31 LEU HB3 H 1.70 0.03 2 297 31 31 LEU HD1 H 0.75 0.03 2 298 31 31 LEU HD2 H 0.88 0.03 2 299 31 31 LEU HG H 1.39 0.03 1 300 31 31 LEU CD1 C 25.3 0.3 1 301 31 31 LEU CD2 C 23.4 0.3 1 302 31 31 LEU N N 128.1 0.3 1 303 32 32 ASP H H 6.95 0.03 1 304 32 32 ASP HA H 5.12 0.03 1 305 32 32 ASP HB2 H 2.24 0.03 2 306 32 32 ASP HB3 H 2.83 0.03 2 307 32 32 ASP C C 173.1 0.3 1 308 32 32 ASP CA C 52.3 0.3 1 309 32 32 ASP CB C 45.7 0.3 1 310 32 32 ASP N N 115.4 0.3 1 311 33 33 ASP H H 8.38 0.03 1 312 33 33 ASP HA H 4.68 0.03 1 313 33 33 ASP HB2 H 2.64 0.03 2 314 33 33 ASP HB3 H 2.73 0.03 2 315 33 33 ASP C C 176.6 0.3 1 316 33 33 ASP CA C 54.6 0.3 1 317 33 33 ASP CB C 41.1 0.3 1 318 33 33 ASP N N 117.8 0.3 1 319 34 34 TYR H H 8.74 0.03 1 320 34 34 TYR HA H 4.53 0.03 1 321 34 34 TYR HB2 H 2.64 0.03 2 322 34 34 TYR HB3 H 2.91 0.03 2 323 34 34 TYR HD1 H 7.18 0.03 3 324 34 34 TYR HD2 H 7.18 0.03 3 325 34 34 TYR HE1 H 7.12 0.03 3 326 34 34 TYR HE2 H 7.12 0.03 3 327 34 34 TYR C C 172.1 0.3 1 328 34 34 TYR CA C 58.0 0.3 1 329 34 34 TYR CB C 40.7 0.3 1 330 34 34 TYR CD1 C 133.5 0.3 1 331 34 34 TYR CE1 C 118.6 0.3 1 332 34 34 TYR N N 124.9 0.3 1 333 35 35 GLU H H 8.78 0.03 1 334 35 35 GLU HA H 3.37 0.03 1 335 35 35 GLU HB2 H 1.79 0.03 2 336 35 35 GLU HB3 H 1.79 0.03 2 337 35 35 GLU HG2 H 1.43 0.03 2 338 35 35 GLU HG3 H 1.72 0.03 2 339 35 35 GLU C C 176.3 0.3 1 340 35 35 GLU CA C 57.7 0.3 1 341 35 35 GLU CB C 26.2 0.3 1 342 35 35 GLU CG C 35.6 0.3 1 343 35 35 GLU N N 123.4 0.3 1 344 36 36 GLU H H 6.10 0.03 1 345 36 36 GLU HA H 3.98 0.03 1 346 36 36 GLU HB2 H 1.17 0.03 2 347 36 36 GLU HB3 H 1.83 0.03 2 348 36 36 GLU HG2 H 1.76 0.03 2 349 36 36 GLU HG3 H 1.92 0.03 2 350 36 36 GLU C C 176.8 0.3 1 351 36 36 GLU CA C 56.8 0.3 1 352 36 36 GLU CB C 30.2 0.3 1 353 36 36 GLU CG C 36.3 0.3 1 354 36 36 GLU N N 118.2 0.3 1 355 37 37 ILE H H 8.19 0.03 1 356 37 37 ILE HA H 3.70 0.03 1 357 37 37 ILE HB H 1.76 0.03 1 358 37 37 ILE HD1 H -0.20 0.03 1 359 37 37 ILE HG12 H 0.30 0.03 2 360 37 37 ILE HG13 H 0.77 0.03 2 361 37 37 ILE HG2 H -0.13 0.03 1 362 37 37 ILE C C 174.5 0.3 1 363 37 37 ILE CA C 58.5 0.3 1 364 37 37 ILE CB C 36.0 0.3 1 365 37 37 ILE CD1 C 8.9 0.3 1 366 37 37 ILE CG1 C 26.6 0.3 1 367 37 37 ILE CG2 C 16.8 0.3 1 368 37 37 ILE N N 121.5 0.3 1 369 38 38 SER H H 8.16 0.03 1 370 38 38 SER HA H 4.80 0.03 1 371 38 38 SER HB2 H 3.59 0.03 2 372 38 38 SER HB3 H 3.74 0.03 2 373 38 38 SER C C 175.7 0.3 1 374 38 38 SER CA C 57.3 0.3 1 375 38 38 SER CB C 64.5 0.3 1 376 38 38 SER N N 124.3 0.3 1 377 39 39 ALA H H 9.03 0.03 1 378 39 39 ALA HA H 3.46 0.03 1 379 39 39 ALA HB H 1.11 0.03 1 380 39 39 ALA C C 178.8 0.3 1 381 39 39 ALA CA C 53.5 0.3 1 382 39 39 ALA CB C 17.4 0.3 1 383 39 39 ALA N N 126.6 0.3 1 384 40 40 GLY H H 9.29 0.03 1 385 40 40 GLY HA2 H 3.47 0.03 2 386 40 40 GLY HA3 H 4.56 0.03 2 387 40 40 GLY C C 174.5 0.3 1 388 40 40 GLY CA C 44.7 0.3 1 389 40 40 GLY N N 113.1 0.3 1 390 41 41 ASP H H 8.19 0.03 1 391 41 41 ASP HA H 4.66 0.03 1 392 41 41 ASP HB2 H 2.72 0.03 2 393 41 41 ASP HB3 H 2.72 0.03 2 394 41 41 ASP C C 175.2 0.3 1 395 41 41 ASP CA C 55.5 0.3 1 396 41 41 ASP CB C 41.1 0.3 1 397 41 41 ASP N N 123.4 0.3 1 398 42 42 GLU H H 8.91 0.03 1 399 42 42 GLU HA H 5.76 0.03 1 400 42 42 GLU HB2 H 2.04 0.03 2 401 42 42 GLU HB3 H 2.19 0.03 2 402 42 42 GLU HG2 H 2.65 0.03 2 403 42 42 GLU HG3 H 2.27 0.03 2 404 42 42 GLU C C 176.4 0.3 1 405 42 42 GLU CA C 54.6 0.3 1 406 42 42 GLU CB C 33.5 0.3 1 407 42 42 GLU CG C 37.2 0.3 1 408 42 42 GLU N N 119.5 0.3 1 409 43 43 GLY H H 8.84 0.03 1 410 43 43 GLY HA2 H 3.33 0.03 2 411 43 43 GLY HA3 H 4.61 0.03 2 412 43 43 GLY C C 171.3 0.3 1 413 43 43 GLY CA C 46.0 0.3 1 414 43 43 GLY N N 108.4 0.3 1 415 44 44 GLU H H 8.64 0.03 1 416 44 44 GLU HA H 4.92 0.03 1 417 44 44 GLU HB2 H 1.91 0.03 2 418 44 44 GLU HB3 H 2.10 0.03 2 419 44 44 GLU HG2 H 2.10 0.03 2 420 44 44 GLU HG3 H 2.10 0.03 2 421 44 44 GLU C C 175.6 0.3 1 422 44 44 GLU CA C 53.9 0.3 1 423 44 44 GLU CB C 33.9 0.3 1 424 44 44 GLU CG C 36.8 0.3 1 425 44 44 GLU N N 119.7 0.3 1 426 45 45 PHE H H 9.03 0.03 1 427 45 45 PHE HA H 4.25 0.03 1 428 45 45 PHE HB2 H 2.83 0.03 2 429 45 45 PHE HB3 H 2.94 0.03 2 430 45 45 PHE HD1 H 6.85 0.03 3 431 45 45 PHE HD2 H 6.85 0.03 3 432 45 45 PHE C C 174.0 0.3 1 433 45 45 PHE CA C 58.2 0.3 1 434 45 45 PHE CB C 39.5 0.3 1 435 45 45 PHE CD1 C 131.6 0.3 1 436 45 45 PHE N N 126.6 0.3 1 437 46 46 ARG H H 8.11 0.03 1 438 46 46 ARG HA H 4.22 0.03 1 439 46 46 ARG HB2 H 1.35 0.03 2 440 46 46 ARG HB3 H 1.35 0.03 2 441 46 46 ARG HD2 H 2.88 0.03 2 442 46 46 ARG HD3 H 3.00 0.03 2 443 46 46 ARG HG2 H 1.37 0.03 2 444 46 46 ARG HG3 H 1.37 0.03 2 445 46 46 ARG C C 174.0 0.3 1 446 46 46 ARG CA C 55.7 0.3 1 447 46 46 ARG CB C 32.1 0.3 1 448 46 46 ARG CD C 42.1 0.3 1 449 46 46 ARG CG C 25.9 0.3 1 450 46 46 ARG N N 128.4 0.3 1 451 47 47 GLN H H 6.73 0.03 1 452 47 47 GLN HA H 4.32 0.03 1 453 47 47 GLN HB2 H 2.07 0.03 2 454 47 47 GLN HB3 H 2.07 0.03 2 455 47 47 GLN HE21 H 6.96 0.03 2 456 47 47 GLN HE22 H 7.23 0.03 2 457 47 47 GLN HG2 H 1.65 0.03 2 458 47 47 GLN HG3 H 1.65 0.03 2 459 47 47 GLN C C 171.9 0.3 1 460 47 47 GLN CA C 54.7 0.3 1 461 47 47 GLN CB C 31.4 0.3 1 462 47 47 GLN CG C 31.8 0.3 1 463 47 47 GLN N N 111.0 0.3 1 464 47 47 GLN NE2 N 111.9 0.3 1 465 48 48 SER H H 8.97 0.03 1 466 48 48 SER HA H 5.96 0.03 1 467 48 48 SER HB2 H 4.00 0.03 2 468 48 48 SER HB3 H 4.38 0.03 2 469 48 48 SER C C 173.6 0.3 1 470 48 48 SER CA C 56.5 0.3 1 471 48 48 SER CB C 68.7 0.3 1 472 48 48 SER N N 114.7 0.3 1 473 49 49 ASN H H 9.31 0.03 1 474 49 49 ASN HA H 4.99 0.03 1 475 49 49 ASN HB2 H 3.06 0.03 2 476 49 49 ASN HB3 H 3.26 0.03 2 477 49 49 ASN HD21 H 6.05 0.03 2 478 49 49 ASN HD22 H 7.51 0.03 2 479 49 49 ASN CA C 52.3 0.3 1 480 49 49 ASN CB C 39.4 0.3 1 481 49 49 ASN N N 119.4 0.3 1 482 49 49 ASN ND2 N 112.5 0.3 1 483 50 50 ASN HA H 5.13 0.03 1 484 50 50 ASN HB2 H 2.84 0.03 2 485 50 50 ASN HB3 H 3.03 0.03 2 486 50 50 ASN HD21 H 6.99 0.03 2 487 50 50 ASN HD22 H 7.66 0.03 2 488 50 50 ASN C C 175.8 0.3 1 489 50 50 ASN CA C 53.0 0.3 1 490 50 50 ASN CB C 38.1 0.3 1 491 50 50 ASN ND2 N 112.8 0.3 1 492 51 51 GLY H H 8.14 0.03 1 493 51 51 GLY HA2 H 3.48 0.03 2 494 51 51 GLY HA3 H 4.14 0.03 2 495 51 51 GLY C C 171.9 0.3 1 496 51 51 GLY CA C 43.8 0.3 1 497 51 51 GLY N N 109.4 0.3 1 498 52 52 ILE H H 7.78 0.03 1 499 52 52 ILE HA H 4.25 0.03 1 500 52 52 ILE HB H 1.75 0.03 1 501 52 52 ILE HD1 H 0.95 0.03 1 502 52 52 ILE HG12 H 1.53 0.03 2 503 52 52 ILE HG13 H 1.14 0.03 2 504 52 52 ILE HG2 H 0.95 0.03 1 505 52 52 ILE CA C 56.4 0.3 1 506 52 52 ILE CB C 40.8 0.3 1 507 52 52 ILE CD1 C 12.8 0.3 1 508 52 52 ILE CG1 C 27.0 0.3 1 509 52 52 ILE CG2 C 17.4 0.3 1 510 52 52 ILE N N 115.8 0.3 1 511 53 53 PRO HA H 4.33 0.03 1 512 53 53 PRO HB2 H 0.94 0.03 2 513 53 53 PRO HB3 H 1.34 0.03 2 514 53 53 PRO HD2 H 3.07 0.03 2 515 53 53 PRO HD3 H 3.79 0.03 2 516 53 53 PRO HG2 H 1.58 0.03 2 517 53 53 PRO HG3 H 2.03 0.03 2 518 53 53 PRO CA C 61.2 0.3 1 519 53 53 PRO CB C 32.0 0.3 1 520 53 53 PRO CD C 50.1 0.3 1 521 53 53 PRO CG C 27.0 0.3 1 522 54 54 PRO HA H 4.58 0.03 1 523 54 54 PRO HB2 H 2.13 0.03 2 524 54 54 PRO HB3 H 2.80 0.03 2 525 54 54 PRO HD2 H 3.37 0.03 2 526 54 54 PRO HD3 H 3.66 0.03 2 527 54 54 PRO HG2 H 2.45 0.03 2 528 54 54 PRO HG3 H 2.45 0.03 2 529 54 54 PRO C C 176.7 0.3 1 530 54 54 PRO CA C 65.7 0.3 1 531 54 54 PRO CB C 34.1 0.3 1 532 54 54 PRO CD C 51.3 0.3 1 533 54 54 PRO CG C 27.8 0.3 1 534 55 55 VAL H H 7.93 0.03 1 535 55 55 VAL HA H 3.76 0.03 1 536 55 55 VAL HB H 1.50 0.03 1 537 55 55 VAL HG1 H -0.80 0.03 2 538 55 55 VAL HG2 H 0.32 0.03 2 539 55 55 VAL C C 173.8 0.3 1 540 55 55 VAL CA C 62.5 0.3 1 541 55 55 VAL CB C 31.9 0.3 1 542 55 55 VAL CG1 C 20.0 0.3 1 543 55 55 VAL CG2 C 22.5 0.3 1 544 55 55 VAL N N 117.0 0.3 1 545 56 56 GLN H H 8.83 0.03 1 546 56 56 GLN HA H 3.50 0.03 1 547 56 56 GLN HB2 H -1.14 0.03 2 548 56 56 GLN HB3 H 1.35 0.03 2 549 56 56 GLN HE21 H 6.56 0.03 2 550 56 56 GLN HE22 H 7.25 0.03 2 551 56 56 GLN HG2 H 0.44 0.03 2 552 56 56 GLN HG3 H 1.03 0.03 2 553 56 56 GLN C C 174.0 0.3 1 554 56 56 GLN CA C 55.5 0.3 1 555 56 56 GLN CB C 27.9 0.3 1 556 56 56 GLN CG C 35.1 0.3 1 557 56 56 GLN N N 129.0 0.3 1 558 56 56 GLN NE2 N 113.0 0.3 1 559 57 57 VAL H H 7.45 0.03 1 560 57 57 VAL HA H 4.22 0.03 1 561 57 57 VAL HB H 1.16 0.03 1 562 57 57 VAL HG1 H -1.18 0.03 2 563 57 57 VAL HG2 H 0.57 0.03 2 564 57 57 VAL C C 173.5 0.3 1 565 57 57 VAL CA C 59.4 0.3 1 566 57 57 VAL CB C 36.4 0.3 1 567 57 57 VAL CG1 C 18.7 0.3 1 568 57 57 VAL CG2 C 22.5 0.3 1 569 57 57 VAL N N 129.4 0.3 1 570 58 58 PHE H H 8.45 0.03 1 571 58 58 PHE HA H 4.18 0.03 1 572 58 58 PHE HB2 H 2.47 0.03 2 573 58 58 PHE HB3 H 2.85 0.03 2 574 58 58 PHE HD1 H 6.89 0.03 3 575 58 58 PHE HD2 H 6.89 0.03 3 576 58 58 PHE HE1 H 7.13 0.03 3 577 58 58 PHE HE2 H 7.13 0.03 3 578 58 58 PHE C C 173.6 0.3 1 579 58 58 PHE CA C 57.7 0.3 1 580 58 58 PHE CB C 40.1 0.3 1 581 58 58 PHE CD1 C 131.5 0.3 1 582 58 58 PHE CE1 C 131.5 0.3 1 583 58 58 PHE N N 125.3 0.3 1 584 59 59 TRP H H 7.86 0.03 1 585 59 59 TRP HA H 4.55 0.03 1 586 59 59 TRP HB2 H 3.35 0.03 2 587 59 59 TRP HB3 H 3.35 0.03 2 588 59 59 TRP HD1 H 7.25 0.03 1 589 59 59 TRP HE1 H 8.37 0.03 1 590 59 59 TRP HH2 H 6.83 0.03 1 591 59 59 TRP HZ2 H 7.07 0.03 1 592 59 59 TRP HZ3 H 7.37 0.03 1 593 59 59 TRP C C 175.9 0.3 1 594 59 59 TRP CA C 56.7 0.3 1 595 59 59 TRP CB C 29.4 0.3 1 596 59 59 TRP CD1 C 129.7 0.3 1 597 59 59 TRP CH2 C 125.1 0.3 1 598 59 59 TRP CZ2 C 113.6 0.3 1 599 59 59 TRP N N 131.7 0.3 1 600 59 59 TRP NE1 N 125.0 0.3 1 601 60 60 GLN H H 9.25 0.03 1 602 60 60 GLN HA H 4.06 0.03 1 603 60 60 GLN HB2 H 2.25 0.03 2 604 60 60 GLN HB3 H 2.29 0.03 2 605 60 60 GLN HE21 H 6.96 0.03 2 606 60 60 GLN HE22 H 7.69 0.03 2 607 60 60 GLN HG2 H 2.55 0.03 2 608 60 60 GLN HG3 H 2.55 0.03 2 609 60 60 GLN C C 178.3 0.3 1 610 60 60 GLN CA C 58.0 0.3 1 611 60 60 GLN CB C 28.4 0.3 1 612 60 60 GLN CG C 33.8 0.3 1 613 60 60 GLN N N 123.0 0.3 1 614 60 60 GLN NE2 N 111.8 0.3 1 615 61 61 SER H H 8.36 0.03 1 616 61 61 SER HA H 4.25 0.03 1 617 61 61 SER HB2 H 3.95 0.03 2 618 61 61 SER HB3 H 4.03 0.03 2 619 61 61 SER C C 176.4 0.3 1 620 61 61 SER CA C 59.7 0.3 1 621 61 61 SER CB C 62.6 0.3 1 622 61 61 SER N N 111.9 0.3 1 623 62 62 THR H H 7.01 0.03 1 624 62 62 THR HA H 4.39 0.03 1 625 62 62 THR HB H 4.17 0.03 1 626 62 62 THR HG2 H 1.08 0.03 1 627 62 62 THR C C 176.5 0.3 1 628 62 62 THR CA C 61.0 0.3 1 629 62 62 THR CB C 69.8 0.3 1 630 62 62 THR CG2 C 22.1 0.3 1 631 62 62 THR N N 108.2 0.3 1 632 63 63 GLY H H 8.18 0.03 1 633 63 63 GLY HA2 H 3.63 0.03 2 634 63 63 GLY HA3 H 3.97 0.03 2 635 63 63 GLY C C 173.4 0.3 1 636 63 63 GLY CA C 46.7 0.3 1 637 63 63 GLY N N 112.1 0.3 1 638 64 64 ARG H H 7.68 0.03 1 639 64 64 ARG HA H 4.82 0.03 1 640 64 64 ARG HB2 H 1.86 0.03 2 641 64 64 ARG HB3 H 2.06 0.03 2 642 64 64 ARG HD2 H 3.28 0.03 2 643 64 64 ARG HD3 H 3.35 0.03 2 644 64 64 ARG HG2 H 1.64 0.03 2 645 64 64 ARG HG3 H 1.64 0.03 2 646 64 64 ARG C C 175.4 0.3 1 647 64 64 ARG CA C 54.1 0.3 1 648 64 64 ARG CB C 34.8 0.3 1 649 64 64 ARG CD C 43.6 0.3 1 650 64 64 ARG CG C 27.1 0.3 1 651 64 64 ARG N N 117.1 0.3 1 652 65 65 THR H H 8.26 0.03 1 653 65 65 THR HA H 5.54 0.03 1 654 65 65 THR HB H 3.78 0.03 1 655 65 65 THR HG2 H 1.12 0.03 1 656 65 65 THR C C 176.1 0.3 1 657 65 65 THR CA C 60.2 0.3 1 658 65 65 THR CB C 71.1 0.3 1 659 65 65 THR CG2 C 22.3 0.3 1 660 65 65 THR N N 109.7 0.3 1 661 66 66 TYR H H 8.88 0.03 1 662 66 66 TYR HA H 4.62 0.03 1 663 66 66 TYR HB2 H 3.03 0.03 2 664 66 66 TYR HB3 H 3.40 0.03 2 665 66 66 TYR HD1 H 7.23 0.03 3 666 66 66 TYR HD2 H 7.23 0.03 3 667 66 66 TYR HE1 H 6.93 0.03 3 668 66 66 TYR HE2 H 6.93 0.03 3 669 66 66 TYR C C 175.1 0.3 1 670 66 66 TYR CA C 60.5 0.3 1 671 66 66 TYR CB C 44.7 0.3 1 672 66 66 TYR CD1 C 134.1 0.3 1 673 66 66 TYR CE1 C 118.2 0.3 1 674 66 66 TYR N N 121.7 0.3 1 675 67 67 TRP H H 8.18 0.03 1 676 67 67 TRP HA H 5.55 0.03 1 677 67 67 TRP HB2 H 2.82 0.03 2 678 67 67 TRP HB3 H 2.89 0.03 2 679 67 67 TRP HD1 H 7.19 0.03 1 680 67 67 TRP HE1 H 10.04 0.03 1 681 67 67 TRP HH2 H 6.67 0.03 1 682 67 67 TRP HZ2 H 7.14 0.03 1 683 67 67 TRP HZ3 H 7.19 0.03 1 684 67 67 TRP C C 176.2 0.3 1 685 67 67 TRP CA C 56.5 0.3 1 686 67 67 TRP CB C 28.0 0.3 1 687 67 67 TRP CD1 C 127.4 0.3 1 688 67 67 TRP CH2 C 124.1 0.3 1 689 67 67 TRP CZ2 C 113.7 0.3 1 690 67 67 TRP CZ3 C 122.9 0.3 1 691 67 67 TRP N N 128.6 0.3 1 692 67 67 TRP NE1 N 129.5 0.3 1 693 68 68 VAL H H 9.67 0.03 1 694 68 68 VAL HA H 4.61 0.03 1 695 68 68 VAL HB H 2.39 0.03 1 696 68 68 VAL HG1 H 0.95 0.03 2 697 68 68 VAL HG2 H 1.34 0.03 2 698 68 68 VAL C C 173.2 0.3 1 699 68 68 VAL CA C 58.7 0.3 1 700 68 68 VAL CB C 36.2 0.3 1 701 68 68 VAL CG1 C 18.6 0.3 1 702 68 68 VAL CG2 C 22.5 0.3 1 703 68 68 VAL N N 113.0 0.3 1 704 69 69 HIS H H 6.89 0.03 1 705 69 69 HIS HA H 4.48 0.03 1 706 69 69 HIS HB2 H 2.27 0.03 2 707 69 69 HIS HB3 H 3.06 0.03 2 708 69 69 HIS HD2 H 6.40 0.03 1 709 69 69 HIS HE1 H 7.80 0.03 1 710 69 69 HIS C C 176.4 0.3 1 711 69 69 HIS CA C 56.4 0.3 1 712 69 69 HIS CB C 33.7 0.3 1 713 69 69 HIS CD2 C 116.8 0.3 1 714 69 69 HIS CE1 C 138.2 0.3 1 715 69 69 HIS N N 116.9 0.3 1 716 70 70 TRP H H 7.65 0.03 1 717 70 70 TRP HA H 4.05 0.03 1 718 70 70 TRP HB2 H 3.31 0.03 2 719 70 70 TRP HB3 H 3.51 0.03 2 720 70 70 TRP HD1 H 7.46 0.03 1 721 70 70 TRP HE1 H 10.40 0.03 1 722 70 70 TRP HE3 H 7.32 0.03 1 723 70 70 TRP HH2 H 7.22 0.03 1 724 70 70 TRP HZ2 H 7.60 0.03 1 725 70 70 TRP HZ3 H 6.51 0.03 1 726 70 70 TRP C C 177.3 0.3 1 727 70 70 TRP CA C 60.2 0.3 1 728 70 70 TRP CB C 31.1 0.3 1 729 70 70 TRP CD1 C 128.6 0.3 1 730 70 70 TRP CE3 C 120.8 0.3 1 731 70 70 TRP CH2 C 124.9 0.3 1 732 70 70 TRP CZ2 C 114.8 0.3 1 733 70 70 TRP CZ3 C 122.6 0.3 1 734 70 70 TRP N N 119.4 0.3 1 735 70 70 TRP NE1 N 129.8 0.3 1 736 71 71 HIS H H 7.95 0.03 1 737 71 71 HIS HA H 4.52 0.03 1 738 71 71 HIS HB2 H 3.06 0.03 2 739 71 71 HIS HB3 H 3.58 0.03 2 740 71 71 HIS HD2 H 6.91 0.03 1 741 71 71 HIS HE1 H 7.41 0.03 1 742 71 71 HIS CA C 57.7 0.3 1 743 71 71 HIS CB C 30.9 0.3 1 744 71 71 HIS CD2 C 118.6 0.3 1 745 71 71 HIS CE1 C 138.6 0.3 1 746 71 71 HIS N N 106.2 0.3 1 747 72 72 MET H H 7.10 0.03 1 748 72 72 MET HA H 4.28 0.03 1 749 72 72 MET HB2 H 1.75 0.03 2 750 72 72 MET HB3 H 2.83 0.03 2 751 72 72 MET HE H 1.81 0.03 1 752 72 72 MET HG2 H 1.62 0.03 2 753 72 72 MET HG3 H 2.78 0.03 2 754 72 72 MET CA C 56.7 0.3 1 755 72 72 MET CB C 32.6 0.3 1 756 72 72 MET CE C 19.2 0.3 1 757 72 72 MET CG C 33.6 0.3 1 758 72 72 MET N N 117.8 0.3 1 759 73 73 LEU H H 8.85 0.03 1 760 73 73 LEU HA H 5.19 0.03 1 761 73 73 LEU HD1 H 0.94 0.03 2 762 73 73 LEU HD2 H 0.94 0.03 2 763 73 73 LEU CD1 C 24.8 0.3 1 764 74 74 GLU H H 9.48 0.03 1 765 74 74 GLU HA H 4.60 0.03 1 766 74 74 GLU HB2 H 2.19 0.03 2 767 74 74 GLU HB3 H 2.19 0.03 2 768 74 74 GLU HG2 H 2.09 0.03 2 769 74 74 GLU HG3 H 2.44 0.03 2 770 74 74 GLU C C 175.1 0.3 1 771 74 74 GLU CA C 54.7 0.3 1 772 74 74 GLU CB C 32.7 0.3 1 773 74 74 GLU CG C 36.0 0.3 1 774 74 74 GLU N N 123.0 0.3 1 775 75 75 ILE H H 9.35 0.03 1 776 75 75 ILE HA H 4.07 0.03 1 777 75 75 ILE HB H 1.95 0.03 1 778 75 75 ILE HD1 H 0.86 0.03 1 779 75 75 ILE HG12 H 1.80 0.03 2 780 75 75 ILE HG13 H 0.85 0.03 2 781 75 75 ILE HG2 H 0.99 0.03 1 782 75 75 ILE CA C 63.1 0.3 1 783 75 75 ILE CB C 38.3 0.3 1 784 75 75 ILE CD1 C 14.5 0.3 1 785 75 75 ILE CG1 C 27.9 0.3 1 786 75 75 ILE CG2 C 18.1 0.3 1 787 75 75 ILE N N 127.4 0.3 1 788 76 76 LEU H H 8.38 0.03 1 789 76 76 LEU HA H 4.03 0.03 1 790 76 76 LEU HB2 H 1.67 0.03 2 791 76 76 LEU HB3 H 1.93 0.03 2 792 76 76 LEU HD1 H 0.94 0.03 2 793 76 76 LEU CD1 C 25.7 0.3 1 794 76 76 LEU N N 129.3 0.3 1 795 77 77 GLY H H 8.42 0.03 1 796 77 77 GLY HA2 H 4.12 0.03 2 797 77 77 GLY HA3 H 4.31 0.03 2 798 77 77 GLY C C 174.7 0.3 1 799 77 77 GLY CA C 44.4 0.3 1 800 77 77 GLY N N 109.1 0.3 1 801 78 78 PRO HA H 4.52 0.03 1 802 78 78 PRO HB2 H 2.04 0.03 2 803 78 78 PRO HB3 H 2.33 0.03 2 804 78 78 PRO HD2 H 3.70 0.03 2 805 78 78 PRO HD3 H 3.70 0.03 2 806 78 78 PRO HG2 H 2.30 0.03 2 807 78 78 PRO HG3 H 2.30 0.03 2 808 78 78 PRO C C 176.1 0.3 1 809 78 78 PRO CA C 63.3 0.3 1 810 78 78 PRO CB C 32.1 0.3 1 811 78 78 PRO CD C 49.8 0.3 1 812 79 79 GLU H H 8.75 0.03 1 813 79 79 GLU HA H 4.31 0.03 1 814 79 79 GLU HB2 H 1.97 0.03 2 815 79 79 GLU HB3 H 2.07 0.03 2 816 79 79 GLU HG2 H 2.29 0.03 2 817 79 79 GLU HG3 H 2.29 0.03 2 818 79 79 GLU C C 176.3 0.3 1 819 79 79 GLU CA C 56.9 0.3 1 820 79 79 GLU CB C 30.5 0.3 1 821 79 79 GLU CG C 36.5 0.3 1 822 79 79 GLU N N 121.2 0.3 1 823 80 80 GLU H H 8.64 0.03 1 824 80 80 GLU HA H 4.31 0.03 1 825 80 80 GLU HB2 H 1.97 0.03 2 826 80 80 GLU HB3 H 2.06 0.03 2 827 80 80 GLU HG2 H 2.28 0.03 2 828 80 80 GLU HG3 H 2.28 0.03 2 829 80 80 GLU C C 176.1 0.3 1 830 80 80 GLU CA C 56.6 0.3 1 831 80 80 GLU CB C 30.7 0.3 1 832 80 80 GLU CG C 36.3 0.3 1 833 80 80 GLU N N 122.6 0.3 1 834 81 81 ALA H H 8.46 0.03 1 835 81 81 ALA HA H 4.44 0.03 1 836 81 81 ALA HB H 1.43 0.03 1 837 81 81 ALA C C 177.8 0.3 1 838 81 81 ALA CA C 52.3 0.3 1 839 81 81 ALA CB C 19.8 0.3 1 840 81 81 ALA N N 125.7 0.3 1 841 82 82 THR H H 8.23 0.03 1 842 82 82 THR HA H 4.35 0.03 1 843 82 82 THR HB H 4.18 0.03 1 844 82 82 THR HG2 H 1.22 0.03 1 845 82 82 THR C C 174.7 0.3 1 846 82 82 THR CA C 62.2 0.3 1 847 82 82 THR CB C 70.1 0.3 1 848 82 82 THR CG2 C 21.6 0.3 1 849 82 82 THR N N 114.0 0.3 1 850 83 83 GLU H H 8.53 0.03 1 851 83 83 GLU HA H 4.28 0.03 1 852 83 83 GLU HB2 H 1.97 0.03 2 853 83 83 GLU HB3 H 2.06 0.03 2 854 83 83 GLU HG2 H 2.28 0.03 2 855 83 83 GLU HG3 H 2.28 0.03 2 856 83 83 GLU C C 176.1 0.3 1 857 83 83 GLU CA C 57.0 0.3 1 858 83 83 GLU CB C 30.2 0.3 1 859 83 83 GLU CG C 36.1 0.3 1 860 83 83 GLU N N 123.2 0.3 1 861 84 84 ASP H H 8.47 0.03 1 862 84 84 ASP HA H 4.61 0.03 1 863 84 84 ASP HB2 H 2.65 0.03 2 864 84 84 ASP HB3 H 2.74 0.03 2 865 84 84 ASP C C 176.4 0.3 1 866 84 84 ASP CA C 54.4 0.3 1 867 84 84 ASP CB C 40.9 0.3 1 868 84 84 ASP N N 122.0 0.3 1 869 85 85 LYS H H 8.31 0.03 1 870 85 85 LYS HA H 4.29 0.03 1 871 85 85 LYS HB2 H 1.79 0.03 2 872 85 85 LYS HB3 H 1.88 0.03 2 873 85 85 LYS HD2 H 1.72 0.03 2 874 85 85 LYS HD3 H 1.72 0.03 2 875 85 85 LYS HE2 H 1.70 0.03 2 876 85 85 LYS HE3 H 3.02 0.03 2 877 85 85 LYS HG2 H 1.47 0.03 2 878 85 85 LYS HG3 H 1.49 0.03 2 879 85 85 LYS C C 176.8 0.3 1 880 85 85 LYS CA C 56.4 0.3 1 881 85 85 LYS CB C 32.8 0.3 1 882 85 85 LYS CD C 28.9 0.3 1 883 85 85 LYS CE C 41.9 0.3 1 884 85 85 LYS CG C 24.7 0.3 1 885 85 85 LYS N N 122.4 0.3 1 886 86 86 ALA H H 8.36 0.03 1 887 86 86 ALA HA H 4.33 0.03 1 888 86 86 ALA HB H 1.42 0.03 1 889 86 86 ALA C C 178.0 0.3 1 890 86 86 ALA CA C 52.9 0.3 1 891 86 86 ALA CB C 19.0 0.3 1 892 86 86 ALA N N 124.6 0.3 1 893 87 87 SER H H 8.22 0.03 1 894 87 87 SER HA H 4.41 0.03 1 895 87 87 SER HB2 H 3.89 0.03 2 896 87 87 SER HB3 H 3.91 0.03 2 897 87 87 SER C C 174.5 0.3 1 898 87 87 SER CA C 58.4 0.3 1 899 87 87 SER CB C 63.6 0.3 1 900 87 87 SER N N 114.8 0.3 1 901 88 88 ALA H H 8.21 0.03 1 902 88 88 ALA HA H 4.32 0.03 1 903 88 88 ALA HB H 1.40 0.03 1 904 88 88 ALA C C 177.5 0.3 1 905 88 88 ALA CA C 52.2 0.3 1 906 88 88 ALA CB C 19.1 0.3 1 907 88 88 ALA N N 125.7 0.3 1 908 89 89 ALA H H 8.19 0.03 1 909 89 89 ALA HA H 4.38 0.03 1 910 89 89 ALA HB H 1.42 0.03 1 911 89 89 ALA C C 177.8 0.3 1 912 89 89 ALA CA C 52.4 0.3 1 913 89 89 ALA CB C 19.2 0.3 1 914 89 89 ALA N N 123.1 0.3 1 915 90 90 VAL H H 8.03 0.03 1 916 90 90 VAL HA H 4.10 0.03 1 917 90 90 VAL HB H 2.09 0.03 1 918 90 90 VAL HG1 H 0.97 0.03 2 919 90 90 VAL C C 176.3 0.3 1 920 90 90 VAL CA C 62.3 0.3 1 921 90 90 VAL CB C 32.7 0.3 1 922 90 90 VAL CG1 C 20.8 0.3 1 923 90 90 VAL N N 119.2 0.3 1 924 91 91 GLU H H 8.47 0.03 1 925 91 91 GLU HA H 4.29 0.03 1 926 91 91 GLU HB2 H 1.79 0.03 2 927 91 91 GLU HB3 H 1.79 0.03 2 928 91 91 GLU HG2 H 2.84 0.03 2 929 91 91 GLU HG3 H 2.84 0.03 2 930 91 91 GLU C C 173.0 0.3 1 931 91 91 GLU CB C 32.3 0.3 1 932 91 91 GLU CG C 33.5 0.3 1 933 91 91 GLU N N 124.7 0.3 1 934 92 92 LYS H H 7.31 0.03 1 935 92 92 LYS HA H 4.27 0.03 1 936 92 92 LYS HB2 H 1.88 0.03 2 937 92 92 LYS HB3 H 1.88 0.03 2 938 92 92 LYS HE2 H 2.88 0.03 2 939 92 92 LYS HE3 H 3.00 0.03 2 940 92 92 LYS HG2 H 1.58 0.03 2 941 92 92 LYS HG3 H 1.58 0.03 2 942 92 92 LYS C C 177.1 0.3 1 943 92 92 LYS CA C 56.9 0.3 1 944 92 92 LYS CB C 33.0 0.3 1 945 92 92 LYS CD C 28.9 0.3 1 946 92 92 LYS CE C 42.4 0.3 1 947 92 92 LYS CG C 24.7 0.3 1 948 92 92 LYS N N 115.8 0.3 1 949 93 93 GLY H H 8.47 0.03 1 950 93 93 GLY HA2 H 3.96 0.03 2 951 93 93 GLY HA3 H 4.25 0.03 2 952 93 93 GLY C C 174.0 0.3 1 953 93 93 GLY CA C 45.2 0.3 1 954 93 93 GLY N N 110.1 0.3 1 955 94 94 ALA H H 8.28 0.03 1 956 94 94 ALA HA H 4.35 0.03 1 957 94 94 ALA HB H 1.43 0.03 1 958 94 94 ALA C C 178.3 0.3 1 959 94 94 ALA CA C 52.5 0.3 1 960 94 94 ALA CB C 19.2 0.3 1 961 94 94 ALA N N 123.9 0.3 1 962 95 95 GLY H H 8.46 0.03 1 963 95 95 GLY HA2 H 3.96 0.03 2 964 95 95 GLY HA3 H 3.96 0.03 2 965 95 95 GLY C C 173.9 0.3 1 966 95 95 GLY CA C 44.9 0.3 1 967 95 95 GLY N N 108.2 0.3 1 968 96 96 ALA H H 8.15 0.03 1 969 96 96 ALA HA H 4.43 0.03 1 970 96 96 ALA HB H 1.42 0.03 1 971 96 96 ALA C C 177.8 0.3 1 972 96 96 ALA CA C 52.5 0.3 1 973 96 96 ALA CB C 19.6 0.3 1 974 96 96 ALA N N 123.6 0.3 1 975 97 97 THR H H 8.23 0.03 1 976 97 97 THR HA H 4.34 0.03 1 977 97 97 THR HB H 4.24 0.03 1 978 97 97 THR HG2 H 1.20 0.03 1 979 97 97 THR C C 174.3 0.3 1 980 97 97 THR CA C 62.0 0.3 1 981 97 97 THR CB C 69.9 0.3 1 982 97 97 THR CG2 C 21.3 0.3 1 983 97 97 THR N N 114.2 0.3 1 984 98 98 VAL H H 8.18 0.03 1 985 98 98 VAL HA H 4.13 0.03 1 986 98 98 VAL HB H 2.08 0.03 1 987 98 98 VAL HG1 H 0.96 0.03 2 988 98 98 VAL C C 176.0 0.3 1 989 98 98 VAL CA C 62.2 0.3 1 990 98 98 VAL CB C 32.3 0.3 1 991 98 98 VAL CG1 C 20.6 0.3 1 992 98 98 VAL N N 123.4 0.3 1 993 99 99 LEU H H 8.41 0.03 1 994 99 99 LEU HA H 4.36 0.03 1 995 99 99 LEU N N 126.2 0.3 1 996 100 100 GLY H H 8.44 0.03 1 997 100 100 GLY HA2 H 3.99 0.03 2 998 100 100 GLY HA3 H 4.28 0.03 2 999 100 100 GLY C C 174.1 0.3 1 1000 100 100 GLY CA C 45.2 0.3 1 1001 100 100 GLY N N 109.8 0.3 1 1002 101 101 THR H H 7.98 0.03 1 1003 101 101 THR HA H 4.32 0.03 1 1004 101 101 THR HB H 4.18 0.03 1 1005 101 101 THR HG2 H 1.15 0.03 1 1006 101 101 THR C C 173.9 0.3 1 1007 101 101 THR CA C 61.5 0.3 1 1008 101 101 THR CB C 69.9 0.3 1 1009 101 101 THR CG2 C 21.5 0.3 1 1010 101 101 THR N N 113.5 0.3 1 1011 102 102 ALA H H 8.25 0.03 1 1012 102 102 ALA HA H 4.32 0.03 1 1013 102 102 ALA HB H 1.32 0.03 1 1014 102 102 ALA C C 176.0 0.3 1 1015 102 102 ALA CA C 52.2 0.3 1 1016 102 102 ALA CB C 19.3 0.3 1 1017 102 102 ALA N N 126.3 0.3 1 1018 103 103 PHE H H 8.15 0.03 1 1019 103 103 PHE N N 120.8 0.3 1 1020 104 104 PRO HA H 4.50 0.03 1 1021 104 104 PRO HB2 H 2.03 0.03 2 1022 104 104 PRO HB3 H 2.30 0.03 2 1023 104 104 PRO HD2 H 3.56 0.03 2 1024 104 104 PRO HD3 H 3.79 0.03 2 1025 104 104 PRO HG2 H 2.03 0.03 2 1026 104 104 PRO HG3 H 2.03 0.03 2 1027 104 104 PRO C C 176.1 0.3 1 1028 104 104 PRO CA C 63.7 0.3 1 1029 104 104 PRO CB C 31.9 0.3 1 1030 104 104 PRO CD C 50.7 0.3 1 1031 104 104 PRO CG C 27.2 0.3 1 1032 105 105 SER H H 8.04 0.03 1 stop_ save_