data_18954 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the GUCT domain from human DEAD box polypeptide 21 ; _BMRB_accession_number 18954 _BMRB_flat_file_name bmr18954.str _Entry_type original _Submission_date 2013-01-16 _Accession_date 2013-01-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 546 "13C chemical shifts" 307 "15N chemical shifts" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-01-28 original author . stop_ _Original_release_date 2013-01-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the GUCT domain from human DEAD box polypeptide 21 (DDX21)' _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 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Not known' _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 GUCT _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GUCT $GUCT 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_GUCT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10640.232 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; GHISGATSVDQRSLINSNVG FVTMILQCSIEMPNISYAWK ELKEQLGEEIDSKVKGMVFL KGKLGVCFDVPTASVTEIQE KWHDSRRWQLSVATE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 HIS 3 3 ILE 4 4 SER 5 5 GLY 6 6 ALA 7 7 THR 8 8 SER 9 9 VAL 10 10 ASP 11 11 GLN 12 12 ARG 13 13 SER 14 14 LEU 15 15 ILE 16 16 ASN 17 17 SER 18 18 ASN 19 19 VAL 20 20 GLY 21 21 PHE 22 22 VAL 23 23 THR 24 24 MET 25 25 ILE 26 26 LEU 27 27 GLN 28 28 CYS 29 29 SER 30 30 ILE 31 31 GLU 32 32 MET 33 33 PRO 34 34 ASN 35 35 ILE 36 36 SER 37 37 TYR 38 38 ALA 39 39 TRP 40 40 LYS 41 41 GLU 42 42 LEU 43 43 LYS 44 44 GLU 45 45 GLN 46 46 LEU 47 47 GLY 48 48 GLU 49 49 GLU 50 50 ILE 51 51 ASP 52 52 SER 53 53 LYS 54 54 VAL 55 55 LYS 56 56 GLY 57 57 MET 58 58 VAL 59 59 PHE 60 60 LEU 61 61 LYS 62 62 GLY 63 63 LYS 64 64 LEU 65 65 GLY 66 66 VAL 67 67 CYS 68 68 PHE 69 69 ASP 70 70 VAL 71 71 PRO 72 72 THR 73 73 ALA 74 74 SER 75 75 VAL 76 76 THR 77 77 GLU 78 78 ILE 79 79 GLN 80 80 GLU 81 81 LYS 82 82 TRP 83 83 HIS 84 84 ASP 85 85 SER 86 86 ARG 87 87 ARG 88 88 TRP 89 89 GLN 90 90 LEU 91 91 SER 92 92 VAL 93 93 ALA 94 94 THR 95 95 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 2M3D "Nmr Structure Of The Guct Domain From Human Dead Box Polypeptide 21" 100.00 95 100.00 100.00 1.15e-62 DBJ BAB93481 "DEAD/H(Asp-Glu-Ala-Asp/His)box polypeptide 21 [Homo sapiens]" 75.79 145 100.00 100.00 2.61e-45 DBJ BAG37957 "unnamed protein product [Homo sapiens]" 98.95 715 100.00 100.00 1.05e-57 DBJ BAI45572 "DEAD (Asp-Glu-Ala-Asp) box polypeptide 21 [synthetic construct]" 98.95 783 100.00 100.00 8.32e-58 EMBL CAH18395 "hypothetical protein [Homo sapiens]" 98.95 715 100.00 100.00 1.05e-57 GB AAB02546 "Gu protein, partial [Homo sapiens]" 98.95 801 100.00 100.00 7.52e-58 GB AAF78930 "RNA helicase II/Gu protein [Homo sapiens]" 98.95 715 100.00 100.00 1.29e-57 GB AAH08071 "DEAD (Asp-Glu-Ala-Asp) box polypeptide 21 [Homo sapiens]" 98.95 783 100.00 100.00 8.32e-58 GB ABM84557 "DEAD (Asp-Glu-Ala-Asp) box polypeptide 21 [synthetic construct]" 98.95 715 100.00 100.00 1.05e-57 GB ABM87851 "DEAD (Asp-Glu-Ala-Asp) box polypeptide 21 [synthetic construct]" 98.95 715 100.00 100.00 1.05e-57 REF NP_001243839 "nucleolar RNA helicase 2 isoform 2 [Homo sapiens]" 98.95 715 100.00 100.00 1.05e-57 REF NP_004719 "nucleolar RNA helicase 2 isoform 1 [Homo sapiens]" 98.95 783 100.00 100.00 8.32e-58 REF XP_001110939 "PREDICTED: nucleolar RNA helicase 2-like isoform 3 [Macaca mulatta]" 98.95 783 100.00 100.00 1.00e-57 REF XP_002820927 "PREDICTED: nucleolar RNA helicase 2 [Pongo abelii]" 98.95 783 100.00 100.00 8.16e-58 REF XP_003258243 "PREDICTED: nucleolar RNA helicase 2 isoform X1 [Nomascus leucogenys]" 98.95 783 100.00 100.00 9.65e-58 SP Q9NR30 "RecName: Full=Nucleolar RNA helicase 2; AltName: Full=DEAD box protein 21; AltName: Full=Gu-alpha; AltName: Full=Nucleolar RNA " 98.95 783 100.00 100.00 8.32e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GUCT Humans 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 $GUCT 'recombinant technology' . Escherichia coli Bl21 Pspeedet 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 $GUCT 1.2 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' D2O 95 % '[U-99% 2H]' H2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'G ntert P.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_j-UNIO _Saveframe_category software _Name j-UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'structure solution' stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_4D_APSY_HACANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY HACANH' _Sample_label $sample_1 save_ save_5D_APSY_HACACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY HACACONH' _Sample_label $sample_1 save_ save_5D_APSY_CBCACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY CBCACONH' _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' 0.798 . M pH 6.0 . 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 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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 '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' '4D APSY HACANH' '5D APSY HACACONH' '5D APSY CBCACONH' 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 GUCT _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 3 3 ILE H H 8.271 0.000 1 2 3 3 ILE HA H 4.115 0.000 1 3 3 3 ILE HB H 1.732 0.000 1 4 3 3 ILE HG12 H 1.052 0.000 1 5 3 3 ILE CA C 58.302 0.000 1 6 3 3 ILE CB C 36.212 0.000 1 7 3 3 ILE CG1 C 24.702 0.000 1 8 3 3 ILE N N 123.622 0.000 1 9 4 4 SER H H 8.425 0.000 1 10 4 4 SER HA H 4.368 0.000 1 11 4 4 SER HB2 H 3.778 0.000 1 12 4 4 SER HB3 H 3.824 0.000 1 13 4 4 SER CA C 55.796 0.000 1 14 4 4 SER CB C 60.945 0.000 1 15 4 4 SER N N 120.605 0.000 1 16 5 5 GLY H H 8.406 0.000 1 17 5 5 GLY HA2 H 3.900 0.000 1 18 5 5 GLY HA3 H 3.900 0.000 1 19 5 5 GLY CA C 42.781 0.000 1 20 5 5 GLY N N 111.455 0.000 1 21 6 6 ALA H H 8.103 0.000 1 22 6 6 ALA HA H 4.319 0.000 1 23 6 6 ALA HB H 1.308 0.000 1 24 6 6 ALA CA C 49.894 0.000 1 25 6 6 ALA CB C 16.928 0.000 1 26 6 6 ALA N N 123.660 0.000 1 27 7 7 THR H H 8.108 0.000 1 28 7 7 THR HA H 4.309 0.000 1 29 7 7 THR HB H 4.190 0.000 1 30 7 7 THR HG2 H 1.124 0.000 1 31 7 7 THR CA C 58.886 0.000 1 32 7 7 THR CB C 67.461 0.000 1 33 7 7 THR CG2 C 19.050 0.000 1 34 7 7 THR N N 113.014 0.000 1 35 8 8 SER H H 8.222 0.000 1 36 8 8 SER HA H 4.434 0.000 1 37 8 8 SER HB2 H 3.825 0.000 1 38 8 8 SER HB3 H 3.777 0.000 1 39 8 8 SER CA C 55.537 0.000 1 40 8 8 SER CB C 61.305 0.000 1 41 8 8 SER N N 118.032 0.000 1 42 9 9 VAL H H 8.098 0.000 1 43 9 9 VAL HA H 4.022 0.000 1 44 9 9 VAL HB H 2.013 0.000 1 45 9 9 VAL HG1 H 0.843 0.000 1 46 9 9 VAL HG2 H 0.839 0.000 1 47 9 9 VAL CA C 60.014 0.000 1 48 9 9 VAL CB C 30.139 0.000 1 49 9 9 VAL CG1 C 17.765 0.000 1 50 9 9 VAL CG2 C 18.755 0.000 1 51 9 9 VAL N N 121.129 0.000 1 52 10 10 ASP H H 8.242 0.000 1 53 10 10 ASP HA H 4.503 0.000 1 54 10 10 ASP HB2 H 2.554 0.000 1 55 10 10 ASP HB3 H 2.650 0.000 1 56 10 10 ASP CA C 51.635 0.000 1 57 10 10 ASP CB C 38.671 0.000 1 58 10 10 ASP N N 123.102 0.000 1 59 11 11 GLN H H 8.247 0.000 1 60 11 11 GLN HA H 4.165 0.000 1 61 11 11 GLN HB2 H 1.923 0.000 1 62 11 11 GLN HB3 H 2.067 0.000 1 63 11 11 GLN HG2 H 2.280 0.000 1 64 11 11 GLN HG3 H 2.280 0.000 1 65 11 11 GLN HE21 H 6.779 0.000 1 66 11 11 GLN HE22 H 7.424 0.000 1 67 11 11 GLN CA C 53.773 0.000 1 68 11 11 GLN CB C 26.558 0.000 1 69 11 11 GLN CG C 31.453 0.000 1 70 11 11 GLN N N 121.449 0.000 1 71 11 11 GLN NE2 N 112.663 0.000 1 72 12 12 ARG H H 8.215 0.000 1 73 12 12 ARG HA H 4.227 0.000 1 74 12 12 ARG HB2 H 1.731 0.000 1 75 12 12 ARG HB3 H 1.763 0.000 1 76 12 12 ARG HG2 H 1.551 0.000 1 77 12 12 ARG HG3 H 1.578 0.000 1 78 12 12 ARG HD2 H 3.113 0.000 1 79 12 12 ARG HD3 H 3.113 0.000 1 80 12 12 ARG CA C 59.634 0.000 1 81 12 12 ARG CB C 28.284 0.000 1 82 12 12 ARG CG C 24.550 0.000 1 83 12 12 ARG CD C 40.838 0.000 1 84 12 12 ARG N N 121.029 0.000 1 85 13 13 SER H H 8.483 0.000 1 86 13 13 SER HA H 4.327 0.000 1 87 13 13 SER HB2 H 3.824 0.000 1 88 13 13 SER HB3 H 3.778 0.000 1 89 13 13 SER CA C 56.317 0.000 1 90 13 13 SER CB C 61.153 0.000 1 91 13 13 SER N N 121.168 0.000 1 92 14 14 LEU H H 8.124 0.000 1 93 14 14 LEU HA H 4.247 0.000 1 94 14 14 LEU HB2 H 1.567 0.000 1 95 14 14 LEU HB3 H 1.511 0.000 1 96 14 14 LEU HG H 1.559 0.000 1 97 14 14 LEU HD1 H 0.804 0.000 1 98 14 14 LEU HD2 H 0.754 0.000 1 99 14 14 LEU CA C 52.873 0.000 1 100 14 14 LEU CB C 39.689 0.000 1 101 14 14 LEU CG C 24.580 0.000 1 102 14 14 LEU CD1 C 22.597 0.000 1 103 14 14 LEU CD2 C 20.739 0.000 1 104 14 14 LEU N N 115.731 0.000 1 105 15 15 ILE H H 7.859 0.000 1 106 15 15 ILE HA H 3.997 0.000 1 107 15 15 ILE HB H 1.734 0.000 1 108 15 15 ILE HG12 H 1.375 0.000 1 109 15 15 ILE HG13 H 1.050 0.000 1 110 15 15 ILE HG2 H 0.784 0.000 1 111 15 15 ILE HD1 H 0.720 0.000 1 112 15 15 ILE CA C 58.840 0.000 1 113 15 15 ILE CB C 36.205 0.000 1 114 15 15 ILE CG1 C 24.919 0.000 1 115 15 15 ILE CG2 C 14.799 0.000 1 116 15 15 ILE CD1 C 10.339 0.000 1 117 15 15 ILE N N 119.991 0.000 1 118 16 16 ASN H H 8.014 0.000 1 119 16 16 ASN HA H 4.713 0.000 1 120 16 16 ASN HB2 H 2.705 0.000 1 121 16 16 ASN HB3 H 2.634 0.000 1 122 16 16 ASN HD21 H 6.705 0.000 1 123 16 16 ASN HD22 H 7.493 0.000 1 124 16 16 ASN CB C 36.453 0.000 1 125 16 16 ASN N N 120.780 0.000 1 126 16 16 ASN ND2 N 113.116 0.000 1 127 17 17 SER H H 8.121 0.000 1 128 17 17 SER HA H 4.300 0.000 1 129 17 17 SER HB2 H 3.777 0.000 1 130 17 17 SER HB3 H 3.814 0.000 1 131 17 17 SER CA C 56.001 0.000 1 132 17 17 SER CB C 60.894 0.000 1 133 17 17 SER N N 115.640 0.000 1 134 18 18 ASN H H 8.376 0.000 1 135 18 18 ASN HA H 4.731 0.000 1 136 18 18 ASN HB2 H 2.751 0.000 1 137 18 18 ASN HB3 H 2.707 0.000 1 138 18 18 ASN HD21 H 7.481 0.000 1 139 18 18 ASN HD22 H 6.787 0.000 1 140 18 18 ASN CB C 36.293 0.000 1 141 18 18 ASN N N 121.876 0.000 1 142 18 18 ASN ND2 N 112.732 0.000 1 143 19 19 VAL H H 8.022 0.000 1 144 19 19 VAL HA H 4.029 0.000 1 145 19 19 VAL HB H 2.042 0.000 1 146 19 19 VAL HG1 H 0.909 0.000 1 147 19 19 VAL HG2 H 0.874 0.000 1 148 19 19 VAL CA C 60.348 0.000 1 149 19 19 VAL CB C 29.903 0.000 1 150 19 19 VAL CG1 C 18.241 0.000 1 151 19 19 VAL CG2 C 18.731 0.000 1 152 19 19 VAL N N 120.480 0.000 1 153 20 20 GLY H H 8.567 0.000 1 154 20 20 GLY HA2 H 3.720 0.000 1 155 20 20 GLY HA3 H 3.932 0.000 1 156 20 20 GLY CA C 42.698 0.000 1 157 20 20 GLY N N 112.265 0.000 1 158 21 21 PHE H H 7.917 0.000 1 159 21 21 PHE HA H 5.133 0.000 1 160 21 21 PHE HB2 H 2.697 0.000 1 161 21 21 PHE HB3 H 2.697 0.000 1 162 21 21 PHE HD1 H 6.834 0.000 1 163 21 21 PHE HD2 H 6.834 0.000 1 164 21 21 PHE HE1 H 7.232 0.000 1 165 21 21 PHE HE2 H 7.232 0.000 1 166 21 21 PHE HZ H 7.240 0.000 1 167 21 21 PHE CA C 54.358 0.000 1 168 21 21 PHE CB C 40.894 0.000 1 169 21 21 PHE CD2 C 129.245 0.000 1 170 21 21 PHE CE2 C 128.982 0.000 1 171 21 21 PHE CZ C 127.512 0.000 1 172 21 21 PHE N N 119.701 0.000 1 173 22 22 VAL H H 9.221 0.000 1 174 22 22 VAL HA H 4.261 0.000 1 175 22 22 VAL HB H 1.676 0.000 1 176 22 22 VAL HG1 H 0.837 0.000 1 177 22 22 VAL HG2 H 0.837 0.000 1 178 22 22 VAL CA C 57.972 0.000 1 179 22 22 VAL CB C 33.078 0.000 1 180 22 22 VAL CG2 C 19.392 0.000 1 181 22 22 VAL N N 120.733 0.000 1 182 23 23 THR H H 8.403 0.000 1 183 23 23 THR HA H 4.967 0.000 1 184 23 23 THR HB H 3.657 0.000 1 185 23 23 THR HG2 H 0.977 0.000 1 186 23 23 THR CA C 59.731 0.000 1 187 23 23 THR CB C 66.715 0.000 1 188 23 23 THR CG2 C 20.157 0.000 1 189 23 23 THR N N 123.388 0.000 1 190 24 24 MET H H 9.289 0.000 1 191 24 24 MET HA H 4.702 0.000 1 192 24 24 MET HB2 H 1.282 0.000 1 193 24 24 MET HB3 H 0.489 0.000 1 194 24 24 MET HG2 H 2.151 0.000 1 195 24 24 MET HG3 H 2.005 0.000 1 196 24 24 MET HE H 1.591 0.000 1 197 24 24 MET CA C 51.056 0.000 1 198 24 24 MET CB C 32.115 0.000 1 199 24 24 MET CG C 31.212 0.000 1 200 24 24 MET CE C 14.723 0.000 1 201 24 24 MET N N 125.957 0.000 1 202 25 25 ILE H H 8.572 0.000 1 203 25 25 ILE HA H 4.399 0.000 1 204 25 25 ILE HB H 1.553 0.000 1 205 25 25 ILE HG12 H 1.263 0.000 1 206 25 25 ILE HG13 H 1.263 0.000 1 207 25 25 ILE HG2 H 0.708 0.000 1 208 25 25 ILE HD1 H 0.647 0.000 1 209 25 25 ILE CA C 56.759 0.000 1 210 25 25 ILE CB C 37.870 0.000 1 211 25 25 ILE CG1 C 24.978 0.000 1 212 25 25 ILE CG2 C 14.967 0.000 1 213 25 25 ILE CD1 C 10.614 0.000 1 214 25 25 ILE N N 117.652 0.000 1 215 26 26 LEU H H 8.901 0.000 1 216 26 26 LEU HA H 5.214 0.000 1 217 26 26 LEU HB2 H 2.056 0.000 1 218 26 26 LEU HB3 H 0.960 0.000 1 219 26 26 LEU HG H 1.720 0.000 1 220 26 26 LEU HD1 H 0.398 0.000 1 221 26 26 LEU HD2 H 0.362 0.000 1 222 26 26 LEU CA C 50.111 0.000 1 223 26 26 LEU CB C 41.363 0.000 1 224 26 26 LEU CG C 24.777 0.000 1 225 26 26 LEU CD1 C 23.587 0.000 1 226 26 26 LEU CD2 C 21.731 0.000 1 227 26 26 LEU N N 130.281 0.000 1 228 27 27 GLN H H 9.330 0.000 1 229 27 27 GLN HA H 4.773 0.000 1 230 27 27 GLN HB2 H 1.960 0.000 1 231 27 27 GLN HB3 H 2.077 0.000 1 232 27 27 GLN HG2 H 2.171 0.000 1 233 27 27 GLN HG3 H 2.288 0.000 1 234 27 27 GLN HE21 H 6.610 0.000 1 235 27 27 GLN HE22 H 7.421 0.000 1 236 27 27 GLN CB C 29.511 0.000 1 237 27 27 GLN CG C 32.379 0.000 1 238 27 27 GLN N N 125.400 0.000 1 239 27 27 GLN NE2 N 111.536 0.000 1 240 28 28 CYS H H 8.585 0.000 1 241 28 28 CYS HA H 5.123 0.000 1 242 28 28 CYS HB2 H 2.494 0.000 1 243 28 28 CYS HB3 H 2.494 0.000 1 244 28 28 CYS CA C 53.035 0.000 1 245 28 28 CYS CB C 29.179 0.000 1 246 28 28 CYS N N 124.065 0.000 1 247 29 29 SER H H 8.519 0.000 1 248 29 29 SER HA H 4.160 0.000 1 249 29 29 SER HB2 H 3.922 0.000 1 250 29 29 SER HB3 H 3.922 0.000 1 251 29 29 SER CA C 57.073 0.000 1 252 29 29 SER CB C 60.725 0.000 1 253 29 29 SER N N 121.076 0.000 1 254 30 30 ILE H H 7.343 0.000 1 255 30 30 ILE HA H 4.308 0.000 1 256 30 30 ILE HB H 1.659 0.000 1 257 30 30 ILE HG12 H 1.127 0.000 1 258 30 30 ILE HG13 H 1.127 0.000 1 259 30 30 ILE HG2 H 0.721 0.000 1 260 30 30 ILE HD1 H 0.650 0.000 1 261 30 30 ILE CA C 56.581 0.000 1 262 30 30 ILE CB C 39.391 0.000 1 263 30 30 ILE CG1 C 23.827 0.000 1 264 30 30 ILE CG2 C 15.409 0.000 1 265 30 30 ILE CD1 C 10.900 0.000 1 266 30 30 ILE N N 117.987 0.000 1 267 31 31 GLU H H 7.901 0.000 1 268 31 31 GLU HA H 3.678 0.000 1 269 31 31 GLU HB2 H 1.622 0.000 1 270 31 31 GLU HB3 H 1.758 0.000 1 271 31 31 GLU HG2 H 1.859 0.000 1 272 31 31 GLU HG3 H 2.184 0.000 1 273 31 31 GLU CA C 54.224 0.000 1 274 31 31 GLU CB C 27.361 0.000 1 275 31 31 GLU CG C 33.715 0.000 1 276 31 31 GLU N N 119.585 0.000 1 277 32 32 MET H H 8.406 0.000 1 278 32 32 MET HA H 4.297 0.000 1 279 32 32 MET HB2 H 2.234 0.000 1 280 32 32 MET HB3 H 2.131 0.000 1 281 32 32 MET HG2 H 2.735 0.000 1 282 32 32 MET HG3 H 2.735 0.000 1 283 32 32 MET HE H 2.260 0.000 1 284 32 32 MET CA C 50.919 0.000 1 285 32 32 MET CB C 32.696 0.000 1 286 32 32 MET CG C 29.803 0.000 1 287 32 32 MET CE C 15.832 0.000 1 288 32 32 MET N N 126.504 0.000 1 289 33 33 PRO HA H 4.191 0.000 1 290 33 33 PRO HB2 H 2.297 0.000 1 291 33 33 PRO HB3 H 1.782 0.000 1 292 33 33 PRO HG2 H 1.793 0.000 1 293 33 33 PRO HG3 H 1.699 0.000 1 294 33 33 PRO HD2 H 3.579 0.000 1 295 33 33 PRO HD3 H 2.412 0.000 1 296 33 33 PRO CA C 61.767 0.000 1 297 33 33 PRO CB C 30.026 0.000 1 298 33 33 PRO CG C 25.107 0.000 1 299 33 33 PRO CD C 47.363 0.000 1 300 34 34 ASN H H 7.077 0.000 1 301 34 34 ASN HA H 4.816 0.000 1 302 34 34 ASN HB2 H 3.200 0.000 1 303 34 34 ASN HB3 H 3.119 0.000 1 304 34 34 ASN HD21 H 7.964 0.000 1 305 34 34 ASN HD22 H 7.223 0.000 1 306 34 34 ASN CA C 49.972 0.000 1 307 34 34 ASN CB C 38.137 0.000 1 308 34 34 ASN N N 107.313 0.000 1 309 34 34 ASN ND2 N 116.451 0.000 1 310 35 35 ILE H H 9.109 0.000 1 311 35 35 ILE HA H 3.943 0.000 1 312 35 35 ILE HB H 1.673 0.000 1 313 35 35 ILE HG12 H 1.134 0.000 1 314 35 35 ILE HG13 H 1.016 0.000 1 315 35 35 ILE HG2 H 0.787 0.000 1 316 35 35 ILE HD1 H 0.309 0.000 1 317 35 35 ILE CA C 61.775 0.000 1 318 35 35 ILE CB C 36.390 0.000 1 319 35 35 ILE CG1 C 26.925 0.000 1 320 35 35 ILE CG2 C 14.606 0.000 1 321 35 35 ILE CD1 C 11.427 0.000 1 322 35 35 ILE N N 122.015 0.000 1 323 36 36 SER H H 8.936 0.000 1 324 36 36 SER HA H 4.366 0.000 1 325 36 36 SER HB2 H 3.972 0.000 1 326 36 36 SER HB3 H 3.972 0.000 1 327 36 36 SER CA C 59.274 0.000 1 328 36 36 SER CB C 59.818 0.000 1 329 36 36 SER N N 119.851 0.000 1 330 37 37 TYR H H 7.808 0.000 1 331 37 37 TYR HA H 4.203 0.000 1 332 37 37 TYR HB2 H 3.330 0.000 1 333 37 37 TYR HB3 H 3.404 0.000 1 334 37 37 TYR HD1 H 7.427 0.000 1 335 37 37 TYR HD2 H 7.427 0.000 1 336 37 37 TYR HE1 H 6.862 0.000 1 337 37 37 TYR HE2 H 6.862 0.000 1 338 37 37 TYR CA C 59.185 0.000 1 339 37 37 TYR CB C 36.393 0.000 1 340 37 37 TYR CD1 C 130.487 0.000 1 341 37 37 TYR CE1 C 116.468 0.000 1 342 37 37 TYR N N 122.338 0.000 1 343 38 38 ALA H H 7.364 0.000 1 344 38 38 ALA HA H 3.871 0.000 1 345 38 38 ALA HB H 1.233 0.000 1 346 38 38 ALA CA C 51.797 0.000 1 347 38 38 ALA CB C 16.656 0.000 1 348 38 38 ALA N N 120.761 0.000 1 349 39 39 TRP H H 7.134 0.000 1 350 39 39 TRP HA H 4.076 0.000 1 351 39 39 TRP HB2 H 3.046 0.000 1 352 39 39 TRP HB3 H 3.080 0.000 1 353 39 39 TRP HD1 H 6.920 0.000 1 354 39 39 TRP HE1 H 10.081 0.000 1 355 39 39 TRP HE3 H 7.179 0.000 1 356 39 39 TRP HZ2 H 7.362 0.000 1 357 39 39 TRP HZ3 H 6.477 0.000 1 358 39 39 TRP HH2 H 6.982 0.000 1 359 39 39 TRP CA C 57.730 0.000 1 360 39 39 TRP CB C 27.712 0.000 1 361 39 39 TRP CD1 C 124.676 0.000 1 362 39 39 TRP CE3 C 116.864 0.000 1 363 39 39 TRP CZ2 C 113.083 0.000 1 364 39 39 TRP CZ3 C 118.199 0.000 1 365 39 39 TRP CH2 C 122.146 0.000 1 366 39 39 TRP N N 115.813 0.000 1 367 39 39 TRP NE1 N 129.943 0.000 1 368 40 40 LYS H H 8.091 0.000 1 369 40 40 LYS HA H 3.849 0.000 1 370 40 40 LYS HB2 H 1.829 0.000 1 371 40 40 LYS HB3 H 1.829 0.000 1 372 40 40 LYS HG2 H 1.359 0.000 1 373 40 40 LYS HG3 H 1.421 0.000 1 374 40 40 LYS HD2 H 1.577 0.000 1 375 40 40 LYS HD3 H 1.577 0.000 1 376 40 40 LYS HE2 H 2.890 0.000 1 377 40 40 LYS HE3 H 2.890 0.000 1 378 40 40 LYS CA C 56.984 0.000 1 379 40 40 LYS CB C 29.989 0.000 1 380 40 40 LYS CG C 22.360 0.000 1 381 40 40 LYS CD C 26.878 0.000 1 382 40 40 LYS CE C 39.743 0.000 1 383 40 40 LYS N N 117.209 0.000 1 384 41 41 GLU H H 6.674 0.000 1 385 41 41 GLU HA H 3.954 0.000 1 386 41 41 GLU HB2 H 1.339 0.000 1 387 41 41 GLU HB3 H 0.799 0.000 1 388 41 41 GLU HG2 H 1.640 0.000 1 389 41 41 GLU HG3 H 0.707 0.000 1 390 41 41 GLU CA C 55.902 0.000 1 391 41 41 GLU CB C 25.922 0.000 1 392 41 41 GLU CG C 31.141 0.000 1 393 41 41 GLU N N 119.521 0.000 1 394 42 42 LEU H H 7.866 0.000 1 395 42 42 LEU HA H 3.887 0.000 1 396 42 42 LEU HB2 H 1.033 0.000 1 397 42 42 LEU HB3 H 1.673 0.000 1 398 42 42 LEU HG H 1.278 0.000 1 399 42 42 LEU HD1 H -0.309 0.000 1 400 42 42 LEU HD2 H 0.386 0.000 1 401 42 42 LEU CA C 55.840 0.000 1 402 42 42 LEU CB C 39.838 0.000 1 403 42 42 LEU CG C 23.804 0.000 1 404 42 42 LEU CD1 C 23.241 0.000 1 405 42 42 LEU CD2 C 20.674 0.000 1 406 42 42 LEU N N 117.269 0.000 1 407 43 43 LYS H H 8.458 0.000 1 408 43 43 LYS HA H 3.969 0.000 1 409 43 43 LYS HB2 H 1.565 0.000 1 410 43 43 LYS HB3 H 1.756 0.000 1 411 43 43 LYS HG2 H 1.561 0.000 1 412 43 43 LYS HG3 H 1.370 0.000 1 413 43 43 LYS HD2 H 1.560 0.000 1 414 43 43 LYS HD3 H 1.560 0.000 1 415 43 43 LYS HE2 H 2.685 0.000 1 416 43 43 LYS HE3 H 2.714 0.000 1 417 43 43 LYS CA C 56.007 0.000 1 418 43 43 LYS CB C 30.092 0.000 1 419 43 43 LYS CG C 24.667 0.000 1 420 43 43 LYS CD C 27.166 0.000 1 421 43 43 LYS CE C 39.786 0.000 1 422 43 43 LYS N N 117.633 0.000 1 423 44 44 GLU H H 8.013 0.000 1 424 44 44 GLU HA H 3.843 0.000 1 425 44 44 GLU HB2 H 2.073 0.000 1 426 44 44 GLU HB3 H 1.916 0.000 1 427 44 44 GLU HG2 H 2.152 0.000 1 428 44 44 GLU HG3 H 2.286 0.000 1 429 44 44 GLU CA C 56.955 0.000 1 430 44 44 GLU CB C 26.855 0.000 1 431 44 44 GLU CG C 34.067 0.000 1 432 44 44 GLU N N 120.906 0.000 1 433 45 45 GLN H H 7.665 0.000 1 434 45 45 GLN HA H 4.138 0.000 1 435 45 45 GLN HB2 H 2.239 0.000 1 436 45 45 GLN HB3 H 1.868 0.000 1 437 45 45 GLN HG2 H 2.258 0.000 1 438 45 45 GLN HG3 H 1.710 0.000 1 439 45 45 GLN HE21 H 7.082 0.000 1 440 45 45 GLN HE22 H 5.503 0.000 1 441 45 45 GLN CA C 58.177 0.000 1 442 45 45 GLN CB C 27.536 0.000 1 443 45 45 GLN CG C 31.815 0.000 1 444 45 45 GLN N N 113.584 0.000 1 445 45 45 GLN NE2 N 112.369 0.000 1 446 46 46 LEU H H 8.652 0.000 1 447 46 46 LEU HA H 4.470 0.000 1 448 46 46 LEU HB2 H 1.551 0.000 1 449 46 46 LEU HB3 H 1.971 0.000 1 450 46 46 LEU HG H 0.934 0.000 1 451 46 46 LEU HD1 H 1.050 0.000 1 452 46 46 LEU HD2 H 1.050 0.000 1 453 46 46 LEU CA C 51.929 0.000 1 454 46 46 LEU CB C 39.636 0.000 1 455 46 46 LEU CG C 24.132 0.000 1 456 46 46 LEU CD2 C 21.441 0.000 1 457 46 46 LEU N N 114.594 0.000 1 458 47 47 GLY H H 7.642 0.000 1 459 47 47 GLY HA2 H 3.758 0.000 1 460 47 47 GLY HA3 H 4.453 0.000 1 461 47 47 GLY CA C 41.839 0.000 1 462 47 47 GLY N N 110.084 0.000 1 463 48 48 GLU H H 8.348 0.000 1 464 48 48 GLU HA H 3.712 0.000 1 465 48 48 GLU HB2 H 1.941 0.000 1 466 48 48 GLU HB3 H 1.981 0.000 1 467 48 48 GLU HG2 H 2.247 0.000 1 468 48 48 GLU HG3 H 2.247 0.000 1 469 48 48 GLU CA C 56.422 0.000 1 470 48 48 GLU CB C 27.465 0.000 1 471 48 48 GLU CG C 33.550 0.000 1 472 48 48 GLU N N 118.535 0.000 1 473 49 49 GLU H H 8.498 0.000 1 474 49 49 GLU HA H 4.373 0.000 1 475 49 49 GLU HB2 H 1.916 0.000 1 476 49 49 GLU HB3 H 2.115 0.000 1 477 49 49 GLU HG2 H 2.226 0.000 1 478 49 49 GLU HG3 H 2.226 0.000 1 479 49 49 GLU CA C 54.413 0.000 1 480 49 49 GLU CB C 25.961 0.000 1 481 49 49 GLU CG C 33.979 0.000 1 482 49 49 GLU N N 114.460 0.000 1 483 50 50 ILE H H 7.617 0.000 1 484 50 50 ILE HA H 4.102 0.000 1 485 50 50 ILE HB H 1.820 0.000 1 486 50 50 ILE HG12 H 1.385 0.000 1 487 50 50 ILE HG13 H 1.201 0.000 1 488 50 50 ILE HG2 H 0.843 0.000 1 489 50 50 ILE HD1 H 0.819 0.000 1 490 50 50 ILE CA C 57.703 0.000 1 491 50 50 ILE CB C 35.737 0.000 1 492 50 50 ILE CG1 C 26.192 0.000 1 493 50 50 ILE CG2 C 17.376 0.000 1 494 50 50 ILE CD1 C 11.589 0.000 1 495 50 50 ILE N N 121.524 0.000 1 496 51 51 ASP H H 7.926 0.000 1 497 51 51 ASP HA H 4.300 0.000 1 498 51 51 ASP HB2 H 2.405 0.000 1 499 51 51 ASP HB3 H 2.023 0.000 1 500 51 51 ASP CA C 53.532 0.000 1 501 51 51 ASP CB C 37.198 0.000 1 502 51 51 ASP N N 119.881 0.000 1 503 52 52 SER H H 7.888 0.000 1 504 52 52 SER HA H 4.403 0.000 1 505 52 52 SER HB2 H 3.921 0.000 1 506 52 52 SER HB3 H 3.992 0.000 1 507 52 52 SER CA C 56.968 0.000 1 508 52 52 SER CB C 61.183 0.000 1 509 52 52 SER N N 113.164 0.000 1 510 53 53 LYS H H 7.714 0.000 1 511 53 53 LYS HA H 4.454 0.000 1 512 53 53 LYS HB2 H 1.855 0.000 1 513 53 53 LYS HB3 H 1.855 0.000 1 514 53 53 LYS HG2 H 1.393 0.000 1 515 53 53 LYS HG3 H 1.479 0.000 1 516 53 53 LYS HD2 H 1.491 0.000 1 517 53 53 LYS HD3 H 1.585 0.000 1 518 53 53 LYS HE2 H 2.861 0.000 1 519 53 53 LYS HE3 H 2.861 0.000 1 520 53 53 LYS CA C 53.813 0.000 1 521 53 53 LYS CB C 32.359 0.000 1 522 53 53 LYS CG C 22.621 0.000 1 523 53 53 LYS CD C 26.692 0.000 1 524 53 53 LYS CE C 39.741 0.000 1 525 53 53 LYS N N 120.411 0.000 1 526 54 54 VAL H H 7.041 0.000 1 527 54 54 VAL HA H 4.467 0.000 1 528 54 54 VAL HB H 1.988 0.000 1 529 54 54 VAL HG1 H 0.401 0.000 1 530 54 54 VAL HG2 H 0.613 0.000 1 531 54 54 VAL CA C 59.565 0.000 1 532 54 54 VAL CB C 30.833 0.000 1 533 54 54 VAL CG1 C 19.562 0.000 1 534 54 54 VAL CG2 C 18.771 0.000 1 535 54 54 VAL N N 116.701 0.000 1 536 55 55 LYS H H 9.138 0.000 1 537 55 55 LYS HA H 4.748 0.000 1 538 55 55 LYS HB2 H 1.544 0.000 1 539 55 55 LYS HB3 H 1.632 0.000 1 540 55 55 LYS HG2 H 1.170 0.000 1 541 55 55 LYS HG3 H 1.170 0.000 1 542 55 55 LYS HD2 H 1.169 0.000 1 543 55 55 LYS HD3 H 1.278 0.000 1 544 55 55 LYS HE2 H 2.445 0.000 1 545 55 55 LYS HE3 H 2.509 0.000 1 546 55 55 LYS CA C 51.602 0.000 1 547 55 55 LYS CB C 33.288 0.000 1 548 55 55 LYS CG C 21.639 0.000 1 549 55 55 LYS CD C 26.430 0.000 1 550 55 55 LYS CE C 39.422 0.000 1 551 55 55 LYS N N 125.891 0.000 1 552 56 56 GLY H H 8.489 0.000 1 553 56 56 GLY HA2 H 3.688 0.000 1 554 56 56 GLY HA3 H 3.688 0.000 1 555 56 56 GLY CA C 44.716 0.000 1 556 56 56 GLY N N 109.312 0.000 1 557 57 57 MET H H 8.039 0.000 1 558 57 57 MET HA H 4.930 0.000 1 559 57 57 MET HB2 H 1.499 0.000 1 560 57 57 MET HB3 H 1.773 0.000 1 561 57 57 MET HG2 H 1.823 0.000 1 562 57 57 MET HG3 H 1.870 0.000 1 563 57 57 MET HE H 0.063 0.000 1 564 57 57 MET CA C 53.906 0.000 1 565 57 57 MET CB C 30.841 0.000 1 566 57 57 MET CG C 29.193 0.000 1 567 57 57 MET CE C 12.773 0.000 1 568 57 57 MET N N 118.391 0.000 1 569 58 58 VAL H H 8.780 0.000 1 570 58 58 VAL HA H 4.449 0.000 1 571 58 58 VAL HB H 2.101 0.000 1 572 58 58 VAL HG1 H 0.856 0.000 1 573 58 58 VAL HG2 H 0.843 0.000 1 574 58 58 VAL CA C 57.050 0.000 1 575 58 58 VAL CB C 33.856 0.000 1 576 58 58 VAL CG1 C 18.876 0.000 1 577 58 58 VAL CG2 C 17.188 0.000 1 578 58 58 VAL N N 124.257 0.000 1 579 59 59 PHE H H 8.432 0.000 1 580 59 59 PHE HA H 4.975 0.000 1 581 59 59 PHE HB2 H 2.829 0.000 1 582 59 59 PHE HB3 H 3.438 0.000 1 583 59 59 PHE HD1 H 7.476 0.000 1 584 59 59 PHE HD2 H 7.476 0.000 1 585 59 59 PHE HE1 H 7.332 0.000 1 586 59 59 PHE HE2 H 7.332 0.000 1 587 59 59 PHE HZ H 6.847 0.000 1 588 59 59 PHE CA C 56.564 0.000 1 589 59 59 PHE CB C 37.690 0.000 1 590 59 59 PHE CD1 C 129.072 0.000 1 591 59 59 PHE CE1 C 129.041 0.000 1 592 59 59 PHE CZ C 126.454 0.000 1 593 59 59 PHE N N 120.512 0.000 1 594 60 60 LEU H H 8.291 0.000 1 595 60 60 LEU HA H 4.376 0.000 1 596 60 60 LEU HB2 H 1.498 0.000 1 597 60 60 LEU HB3 H 1.322 0.000 1 598 60 60 LEU HG H 1.269 0.000 1 599 60 60 LEU HD1 H 0.751 0.000 1 600 60 60 LEU HD2 H 0.694 0.000 1 601 60 60 LEU CA C 51.227 0.000 1 602 60 60 LEU CB C 40.525 0.000 1 603 60 60 LEU CG C 24.777 0.000 1 604 60 60 LEU CD1 C 20.287 0.000 1 605 60 60 LEU CD2 C 22.959 0.000 1 606 60 60 LEU N N 120.934 0.000 1 607 61 61 LYS H H 8.371 0.000 1 608 61 61 LYS HA H 3.981 0.000 1 609 61 61 LYS HB2 H 1.670 0.000 1 610 61 61 LYS HB3 H 1.642 0.000 1 611 61 61 LYS HG2 H 1.313 0.000 1 612 61 61 LYS HG3 H 1.287 0.000 1 613 61 61 LYS HD2 H 1.614 0.000 1 614 61 61 LYS HD3 H 1.614 0.000 1 615 61 61 LYS HE2 H 2.908 0.000 1 616 61 61 LYS HE3 H 2.908 0.000 1 617 61 61 LYS CA C 55.543 0.000 1 618 61 61 LYS CB C 29.642 0.000 1 619 61 61 LYS CG C 22.239 0.000 1 620 61 61 LYS CD C 27.062 0.000 1 621 61 61 LYS CE C 39.621 0.000 1 622 61 61 LYS N N 122.117 0.000 1 623 62 62 GLY H H 8.870 0.000 1 624 62 62 GLY HA2 H 3.565 0.000 1 625 62 62 GLY HA3 H 3.978 0.000 1 626 62 62 GLY CA C 42.972 0.000 1 627 62 62 GLY N N 114.590 0.000 1 628 63 63 LYS H H 8.129 0.000 1 629 63 63 LYS N N 111.406 0.000 1 630 64 64 LEU HA H 4.466 0.000 1 631 64 64 LEU HB2 H 1.448 0.000 1 632 64 64 LEU HB3 H 1.857 0.000 1 633 64 64 LEU HG H 1.385 0.000 1 634 64 64 LEU HD1 H 0.778 0.000 1 635 64 64 LEU HD2 H 0.548 0.000 1 636 64 64 LEU CA C 52.271 0.000 1 637 64 64 LEU CB C 38.456 0.000 1 638 64 64 LEU CG C 24.505 0.000 1 639 64 64 LEU CD1 C 22.970 0.000 1 640 64 64 LEU CD2 C 19.996 0.000 1 641 65 65 GLY H H 7.375 0.000 1 642 65 65 GLY HA2 H 4.745 0.000 1 643 65 65 GLY HA3 H 4.479 0.000 1 644 65 65 GLY CA C 42.592 0.000 1 645 65 65 GLY N N 105.164 0.000 1 646 66 66 VAL H H 9.127 0.000 1 647 66 66 VAL HA H 5.391 0.000 1 648 66 66 VAL HB H 2.057 0.000 1 649 66 66 VAL HG1 H 0.766 0.000 1 650 66 66 VAL HG2 H 0.642 0.000 1 651 66 66 VAL CA C 56.267 0.000 1 652 66 66 VAL CB C 34.051 0.000 1 653 66 66 VAL CG1 C 17.540 0.000 1 654 66 66 VAL CG2 C 20.142 0.000 1 655 66 66 VAL N N 111.490 0.000 1 656 67 67 CYS H H 8.914 0.000 1 657 67 67 CYS HA H 5.494 0.000 1 658 67 67 CYS HB2 H 2.666 0.000 1 659 67 67 CYS HB3 H 2.515 0.000 1 660 67 67 CYS CA C 52.870 0.000 1 661 67 67 CYS CB C 28.485 0.000 1 662 67 67 CYS N N 116.847 0.000 1 663 68 68 PHE H H 8.118 0.000 1 664 68 68 PHE HA H 4.640 0.000 1 665 68 68 PHE HB2 H 2.841 0.000 1 666 68 68 PHE HB3 H 2.727 0.000 1 667 68 68 PHE HD1 H 6.534 0.000 1 668 68 68 PHE HD2 H 6.534 0.000 1 669 68 68 PHE CA C 53.636 0.000 1 670 68 68 PHE CB C 36.964 0.000 1 671 68 68 PHE CD1 C 130.322 0.000 1 672 68 68 PHE N N 116.013 0.000 1 673 69 69 ASP H H 8.999 0.000 1 674 69 69 ASP HA H 5.737 0.000 1 675 69 69 ASP HB2 H 2.292 0.000 1 676 69 69 ASP HB3 H 2.292 0.000 1 677 69 69 ASP CA C 50.163 0.000 1 678 69 69 ASP CB C 40.589 0.000 1 679 69 69 ASP N N 119.562 0.000 1 680 70 70 VAL H H 8.913 0.000 1 681 70 70 VAL HA H 5.334 0.000 1 682 70 70 VAL HB H 2.062 0.000 1 683 70 70 VAL HG1 H 0.793 0.000 1 684 70 70 VAL HG2 H 1.009 0.000 1 685 70 70 VAL CA C 54.964 0.000 1 686 70 70 VAL CB C 31.536 0.000 1 687 70 70 VAL CG1 C 17.227 0.000 1 688 70 70 VAL CG2 C 19.847 0.000 1 689 70 70 VAL N N 114.283 0.000 1 690 71 71 PRO HA H 4.227 0.000 1 691 71 71 PRO HB2 H 2.169 0.000 1 692 71 71 PRO HB3 H 1.733 0.000 1 693 71 71 PRO HG2 H 1.920 0.000 1 694 71 71 PRO HG3 H 2.069 0.000 1 695 71 71 PRO HD2 H 3.530 0.000 1 696 71 71 PRO HD3 H 4.289 0.000 1 697 71 71 PRO CA C 59.838 0.000 1 698 71 71 PRO CB C 29.473 0.000 1 699 71 71 PRO CG C 25.884 0.000 1 700 71 71 PRO CD C 48.204 0.000 1 701 72 72 THR H H 8.235 0.000 1 702 72 72 THR HA H 3.597 0.000 1 703 72 72 THR HB H 3.785 0.000 1 704 72 72 THR HG2 H 1.043 0.000 1 705 72 72 THR CA C 63.671 0.000 1 706 72 72 THR CB C 65.826 0.000 1 707 72 72 THR CG2 C 19.820 0.000 1 708 72 72 THR N N 121.039 0.000 1 709 73 73 ALA H H 8.466 0.000 1 710 73 73 ALA HA H 4.143 0.000 1 711 73 73 ALA HB H 1.344 0.000 1 712 73 73 ALA CA C 51.471 0.000 1 713 73 73 ALA CB C 16.095 0.000 1 714 73 73 ALA N N 120.196 0.000 1 715 74 74 SER H H 8.019 0.000 1 716 74 74 SER HA H 4.552 0.000 1 717 74 74 SER HB2 H 3.933 0.000 1 718 74 74 SER HB3 H 3.766 0.000 1 719 74 74 SER CA C 57.492 0.000 1 720 74 74 SER CB C 62.101 0.000 1 721 74 74 SER N N 112.214 0.000 1 722 75 75 VAL H H 7.222 0.000 1 723 75 75 VAL HA H 3.255 0.000 1 724 75 75 VAL HB H 1.975 0.000 1 725 75 75 VAL HG1 H 0.919 0.000 1 726 75 75 VAL HG2 H 0.919 0.000 1 727 75 75 VAL CA C 65.007 0.000 1 728 75 75 VAL CB C 29.350 0.000 1 729 75 75 VAL CG1 C 21.343 0.000 1 730 75 75 VAL N N 121.652 0.000 1 731 76 76 THR H H 8.107 0.000 1 732 76 76 THR HA H 3.963 0.000 1 733 76 76 THR HB H 4.052 0.000 1 734 76 76 THR HG2 H 1.168 0.000 1 735 76 76 THR CA C 63.804 0.000 1 736 76 76 THR CB C 65.567 0.000 1 737 76 76 THR CG2 C 19.576 0.000 1 738 76 76 THR N N 113.812 0.000 1 739 77 77 GLU H H 7.737 0.000 1 740 77 77 GLU HA H 4.033 0.000 1 741 77 77 GLU HB2 H 2.080 0.000 1 742 77 77 GLU HB3 H 1.804 0.000 1 743 77 77 GLU HG2 H 2.184 0.000 1 744 77 77 GLU HG3 H 2.274 0.000 1 745 77 77 GLU CA C 56.356 0.000 1 746 77 77 GLU CB C 27.032 0.000 1 747 77 77 GLU CG C 33.807 0.000 1 748 77 77 GLU N N 121.634 0.000 1 749 78 78 ILE H H 7.694 0.000 1 750 78 78 ILE HA H 3.611 0.000 1 751 78 78 ILE HB H 1.853 0.000 1 752 78 78 ILE HG12 H 1.851 0.000 1 753 78 78 ILE HG13 H 0.998 0.000 1 754 78 78 ILE HG2 H 0.716 0.000 1 755 78 78 ILE HD1 H 0.733 0.000 1 756 78 78 ILE CA C 63.089 0.000 1 757 78 78 ILE CB C 35.616 0.000 1 758 78 78 ILE CG1 C 27.086 0.000 1 759 78 78 ILE CG2 C 14.178 0.000 1 760 78 78 ILE CD1 C 11.584 0.000 1 761 78 78 ILE N N 119.383 0.000 1 762 79 79 GLN H H 8.319 0.000 1 763 79 79 GLN HA H 3.928 0.000 1 764 79 79 GLN HB2 H 1.960 0.000 1 765 79 79 GLN HB3 H 2.174 0.000 1 766 79 79 GLN HG2 H 2.458 0.000 1 767 79 79 GLN HG3 H 2.101 0.000 1 768 79 79 GLN HE21 H 7.349 0.000 1 769 79 79 GLN HE22 H 6.584 0.000 1 770 79 79 GLN CA C 56.668 0.000 1 771 79 79 GLN CB C 26.407 0.000 1 772 79 79 GLN CG C 32.747 0.000 1 773 79 79 GLN N N 116.015 0.000 1 774 79 79 GLN NE2 N 110.596 0.000 1 775 80 80 GLU H H 7.884 0.000 1 776 80 80 GLU HA H 4.067 0.000 1 777 80 80 GLU HB2 H 2.113 0.000 1 778 80 80 GLU HB3 H 2.024 0.000 1 779 80 80 GLU HG2 H 2.110 0.000 1 780 80 80 GLU HG3 H 2.226 0.000 1 781 80 80 GLU CA C 55.591 0.000 1 782 80 80 GLU CB C 27.429 0.000 1 783 80 80 GLU CG C 33.957 0.000 1 784 80 80 GLU N N 116.824 0.000 1 785 81 81 LYS H H 7.396 0.000 1 786 81 81 LYS HA H 4.194 0.000 1 787 81 81 LYS HB2 H 1.885 0.000 1 788 81 81 LYS HB3 H 1.766 0.000 1 789 81 81 LYS HG2 H 1.643 0.000 1 790 81 81 LYS HG3 H 1.482 0.000 1 791 81 81 LYS HD2 H 1.703 0.000 1 792 81 81 LYS HD3 H 1.676 0.000 1 793 81 81 LYS HE2 H 2.983 0.000 1 794 81 81 LYS HE3 H 2.983 0.000 1 795 81 81 LYS CA C 54.843 0.000 1 796 81 81 LYS CB C 32.776 0.000 1 797 81 81 LYS CG C 23.367 0.000 1 798 81 81 LYS CD C 27.092 0.000 1 799 81 81 LYS CE C 39.754 0.000 1 800 81 81 LYS N N 118.113 0.000 1 801 82 82 TRP H H 7.966 0.000 1 802 82 82 TRP HA H 4.112 0.000 1 803 82 82 TRP HB2 H 2.984 0.000 1 804 82 82 TRP HB3 H 2.984 0.000 1 805 82 82 TRP HD1 H 6.853 0.000 1 806 82 82 TRP HE1 H 11.412 0.000 1 807 82 82 TRP HE3 H 6.952 0.000 1 808 82 82 TRP HZ2 H 6.976 0.000 1 809 82 82 TRP HZ3 H 6.465 0.000 1 810 82 82 TRP HH2 H 6.572 0.000 1 811 82 82 TRP CA C 55.919 0.000 1 812 82 82 TRP CB C 27.453 0.000 1 813 82 82 TRP CD1 C 124.815 0.000 1 814 82 82 TRP CE3 C 117.365 0.000 1 815 82 82 TRP CZ2 C 111.360 0.000 1 816 82 82 TRP CZ3 C 117.802 0.000 1 817 82 82 TRP CH2 C 122.317 0.000 1 818 82 82 TRP N N 119.572 0.000 1 819 82 82 TRP NE1 N 133.335 0.000 1 820 83 83 HIS H H 8.566 0.000 1 821 83 83 HIS HA H 4.664 0.000 1 822 83 83 HIS HB2 H 2.689 0.000 1 823 83 83 HIS HB3 H 2.930 0.000 1 824 83 83 HIS HD2 H 7.211 0.000 1 825 83 83 HIS CA C 51.655 0.000 1 826 83 83 HIS CB C 28.017 0.000 1 827 83 83 HIS CD2 C 117.770 0.000 1 828 83 83 HIS N N 126.139 0.000 1 829 84 84 ASP H H 8.913 0.000 1 830 84 84 ASP HA H 4.999 0.000 1 831 84 84 ASP HB2 H 3.015 0.000 1 832 84 84 ASP HB3 H 2.754 0.000 1 833 84 84 ASP CA C 52.619 0.000 1 834 84 84 ASP CB C 39.741 0.000 1 835 84 84 ASP N N 125.751 0.000 1 836 85 85 SER H H 9.621 0.000 1 837 85 85 SER HA H 4.924 0.000 1 838 85 85 SER HB2 H 3.986 0.000 1 839 85 85 SER HB3 H 4.397 0.000 1 840 85 85 SER CA C 53.657 0.000 1 841 85 85 SER CB C 64.982 0.000 1 842 85 85 SER N N 116.332 0.000 1 843 86 86 ARG H H 8.695 0.000 1 844 86 86 ARG HA H 4.058 0.000 1 845 86 86 ARG HB2 H 1.801 0.000 1 846 86 86 ARG HB3 H 1.801 0.000 1 847 86 86 ARG HG2 H 1.634 0.000 1 848 86 86 ARG HG3 H 1.684 0.000 1 849 86 86 ARG HD2 H 3.159 0.000 1 850 86 86 ARG HD3 H 3.159 0.000 1 851 86 86 ARG CA C 55.847 0.000 1 852 86 86 ARG CB C 27.132 0.000 1 853 86 86 ARG CG C 24.932 0.000 1 854 86 86 ARG CD C 40.698 0.000 1 855 86 86 ARG N N 118.680 0.000 1 856 87 87 ARG H H 7.710 0.000 1 857 87 87 ARG HA H 4.276 0.000 1 858 87 87 ARG HB2 H 1.658 0.000 1 859 87 87 ARG HB3 H 1.528 0.000 1 860 87 87 ARG HG2 H 0.938 0.000 1 861 87 87 ARG HG3 H 0.902 0.000 1 862 87 87 ARG HD2 H 2.935 0.000 1 863 87 87 ARG HD3 H 3.070 0.000 1 864 87 87 ARG CA C 53.989 0.000 1 865 87 87 ARG CB C 29.582 0.000 1 866 87 87 ARG CG C 24.446 0.000 1 867 87 87 ARG CD C 40.331 0.000 1 868 87 87 ARG N N 117.323 0.000 1 869 88 88 TRP H H 7.374 0.000 1 870 88 88 TRP HA H 5.877 0.000 1 871 88 88 TRP HB2 H 3.216 0.000 1 872 88 88 TRP HB3 H 3.401 0.000 1 873 88 88 TRP HD1 H 7.007 0.000 1 874 88 88 TRP HE1 H 9.815 0.000 1 875 88 88 TRP HE3 H 7.553 0.000 1 876 88 88 TRP HZ2 H 7.298 0.000 1 877 88 88 TRP HZ3 H 6.927 0.000 1 878 88 88 TRP HH2 H 7.088 0.000 1 879 88 88 TRP CA C 52.411 0.000 1 880 88 88 TRP CB C 32.110 0.000 1 881 88 88 TRP CD1 C 126.021 0.000 1 882 88 88 TRP CE3 C 118.190 0.000 1 883 88 88 TRP CZ2 C 112.277 0.000 1 884 88 88 TRP CZ3 C 118.810 0.000 1 885 88 88 TRP CH2 C 122.035 0.000 1 886 88 88 TRP N N 115.976 0.000 1 887 88 88 TRP NE1 N 128.905 0.000 1 888 89 89 GLN H H 8.803 0.000 1 889 89 89 GLN HA H 5.527 0.000 1 890 89 89 GLN HB2 H 2.058 0.000 1 891 89 89 GLN HB3 H 2.058 0.000 1 892 89 89 GLN HG2 H 2.328 0.000 1 893 89 89 GLN HG3 H 2.407 0.000 1 894 89 89 GLN HE21 H 7.293 0.000 1 895 89 89 GLN HE22 H 5.727 0.000 1 896 89 89 GLN CA C 52.665 0.000 1 897 89 89 GLN CB C 29.926 0.000 1 898 89 89 GLN CG C 31.855 0.000 1 899 89 89 GLN N N 118.426 0.000 1 900 89 89 GLN NE2 N 110.338 0.000 1 901 90 90 LEU H H 8.518 0.000 1 902 90 90 LEU HA H 5.229 0.000 1 903 90 90 LEU HB2 H 0.489 0.000 1 904 90 90 LEU HB3 H -0.345 0.000 1 905 90 90 LEU HG H 0.760 0.000 1 906 90 90 LEU HD1 H 0.756 0.000 1 907 90 90 LEU HD2 H -0.097 0.000 1 908 90 90 LEU CA C 50.846 0.000 1 909 90 90 LEU CB C 39.965 0.000 1 910 90 90 LEU CG C 24.000 0.000 1 911 90 90 LEU CD1 C 22.963 0.000 1 912 90 90 LEU CD2 C 22.335 0.000 1 913 90 90 LEU N N 127.680 0.000 1 914 91 91 SER H H 8.979 0.000 1 915 91 91 SER HA H 4.639 0.000 1 916 91 91 SER HB2 H 3.715 0.000 1 917 91 91 SER HB3 H 3.715 0.000 1 918 91 91 SER CA C 54.241 0.000 1 919 91 91 SER CB C 63.274 0.000 1 920 91 91 SER N N 121.513 0.000 1 921 92 92 VAL H H 8.277 0.000 1 922 92 92 VAL HA H 4.116 0.000 1 923 92 92 VAL HB H 1.818 0.000 1 924 92 92 VAL HG1 H 0.863 0.000 1 925 92 92 VAL HG2 H 0.787 0.000 1 926 92 92 VAL CA C 59.889 0.000 1 927 92 92 VAL CB C 30.225 0.000 1 928 92 92 VAL CG1 C 19.142 0.000 1 929 92 92 VAL CG2 C 19.206 0.000 1 930 92 92 VAL N N 120.290 0.000 1 931 93 93 ALA H H 8.521 0.000 1 932 93 93 ALA HA H 4.179 0.000 1 933 93 93 ALA HB H 1.132 0.000 1 934 93 93 ALA CA C 50.193 0.000 1 935 93 93 ALA CB C 16.620 0.000 1 936 93 93 ALA N N 130.076 0.000 1 937 94 94 THR H H 8.099 0.000 1 938 94 94 THR HA H 4.190 0.000 1 939 94 94 THR HB H 4.191 0.000 1 940 94 94 THR HG2 H 1.108 0.000 1 941 94 94 THR CA C 65.409 0.000 1 942 94 94 THR CB C 67.702 0.000 1 943 94 94 THR CG2 C 19.022 0.000 1 944 94 94 THR N N 113.705 0.000 1 945 95 95 GLU H H 7.896 0.000 1 946 95 95 GLU HA H 4.065 0.000 1 947 95 95 GLU HB2 H 1.974 0.000 1 948 95 95 GLU HB3 H 1.824 0.000 1 949 95 95 GLU HG2 H 1.820 0.000 1 950 95 95 GLU HG3 H 1.730 0.000 1 951 95 95 GLU CA C 55.727 0.000 1 952 95 95 GLU CB C 28.467 0.000 1 953 95 95 GLU CG C 35.740 0.000 1 954 95 95 GLU N N 127.166 0.000 1 stop_ save_