data_18393 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The second dsRBD domain from A. thaliana DICER-LIKE 1 ; _BMRB_accession_number 18393 _BMRB_flat_file_name bmr18393.str _Entry_type original _Submission_date 2012-04-12 _Accession_date 2012-04-12 _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 Burdisso Paula . . 2 Suarez Irina . . 3 Bersch Beate . . 4 Bologna Nicolas . . 5 Palatnik Javier . . 6 Boisbouvier Jerome . . 7 Rasia Rodolfo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 405 "13C chemical shifts" 309 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-14 update BMRB 'update entry citation' 2013-01-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Second double-stranded RNA binding domain of dicer-like ribonuclease 1: structural and biochemical characterization.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23194006 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Burdisso Paula . . 2 Suarez Irina P. . 3 Bologna Nicolas G. . 4 Palatnik Javier F. . 5 Bersch Beate . . 6 Rasia Rodolfo M. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 51 _Journal_issue 51 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10159 _Page_last 10166 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name dsRBD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label dsRBD $dsRBD 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_dsRBD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common dsRBD _Molecular_mass 7961.290 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; NDICLRKNWPMPSYRCVKEG GPAHAKRFTFGVRVNTSDRG WTDECIGEPMPSVKKAKDSA AVLLLELLNKT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 15 ASN 2 16 ASP 3 17 ILE 4 18 CYS 5 19 LEU 6 20 ARG 7 21 LYS 8 22 ASN 9 23 TRP 10 24 PRO 11 25 MET 12 26 PRO 13 27 SER 14 28 TYR 15 29 ARG 16 30 CYS 17 31 VAL 18 32 LYS 19 33 GLU 20 34 GLY 21 35 GLY 22 36 PRO 23 37 ALA 24 38 HIS 25 39 ALA 26 40 LYS 27 41 ARG 28 42 PHE 29 43 THR 30 44 PHE 31 45 GLY 32 46 VAL 33 47 ARG 34 48 VAL 35 49 ASN 36 50 THR 37 51 SER 38 52 ASP 39 53 ARG 40 54 GLY 41 55 TRP 42 56 THR 43 57 ASP 44 58 GLU 45 59 CYS 46 60 ILE 47 61 GLY 48 62 GLU 49 63 PRO 50 64 MET 51 65 PRO 52 66 SER 53 67 VAL 54 68 LYS 55 69 LYS 56 70 ALA 57 71 LYS 58 72 ASP 59 73 SER 60 74 ALA 61 75 ALA 62 76 VAL 63 77 LEU 64 78 LEU 65 79 LEU 66 80 GLU 67 81 LEU 68 82 LEU 69 83 ASN 70 84 LYS 71 85 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 2LRS "The Second Dsrbd Domain From A. Thaliana Dicer-like 1" 100.00 71 100.00 100.00 6.69e-45 DBJ BAD94606 "CAF protein [Arabidopsis thaliana]" 100.00 690 100.00 100.00 2.92e-44 EMBL CDX90002 "BnaA10g00800D [Brassica napus]" 100.00 1812 98.59 98.59 8.60e-42 EMBL CDY15207 "BnaC05g00860D [Brassica napus]" 100.00 1809 98.59 98.59 7.36e-42 GB AAF03534 "CAF protein [Arabidopsis thaliana]" 100.00 1909 100.00 100.00 1.27e-42 GB AAF26461 "T25K16.4 [Arabidopsis thaliana]" 100.00 2024 100.00 100.00 7.32e-43 GB AAG38019 "short integuments 1 [Arabidopsis thaliana]" 100.00 1909 100.00 100.00 1.31e-42 GB AAG38020 "short integuments 1 [Arabidopsis thaliana]" 100.00 1909 100.00 100.00 1.31e-42 GB AEE27220 "endoribonuclease Dicer-like 1 [Arabidopsis thaliana]" 100.00 1909 100.00 100.00 1.31e-42 REF NP_001184881 "endoribonuclease Dicer-like 1 [Arabidopsis thaliana]" 100.00 1910 100.00 100.00 1.31e-42 REF NP_171612 "endoribonuclease Dicer-like 1 [Arabidopsis thaliana]" 100.00 1909 100.00 100.00 1.31e-42 REF XP_002892088 "hypothetical protein ARALYDRAFT_333551 [Arabidopsis lyrata subsp. lyrata]" 100.00 1962 98.59 100.00 2.78e-42 REF XP_006306578 "hypothetical protein CARUB_v10008073mg [Capsella rubella]" 100.00 1906 98.59 100.00 2.58e-42 REF XP_006418369 "hypothetical protein EUTSA_v10006531mg [Eutrema salsugineum]" 100.00 1917 98.59 100.00 1.84e-42 SP Q9SP32 "RecName: Full=Endoribonuclease Dicer homolog 1; AltName: Full=Dicer-like protein 1; Short=AtDCL1; AltName: Full=Protein ABNORMA" 100.00 1909 100.00 100.00 1.31e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $dsRBD 'Thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana 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 $dsRBD 'recombinant technology' . Escherichia coli . pET-TEV 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 $dsRBD 800 mM '[U-100% 13C; U-100% 15N]' HEPES 50 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' PMSF 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $dsRBD 600 uM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' C12/E5-Hexanol 5 % 'natural abundance' DTT 10 mM 'natural abundance' PMSF 1 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $dsRBD 800 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' PMSF 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $dsRBD 600 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 100 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' PMSF 1 mM 'natural abundance' DTT 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task refinement '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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 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 Varian _Model VXRS _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_4 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_4 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_4 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_4 save_ save_3D_HN(CO)CACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_4 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_4 save_ save_3D_HN(CA)HA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)HA' _Sample_label $sample_4 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_15N-IPAP-HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-IPAP-HSQC' _Sample_label $sample_2 save_ save_3D_HNHA_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_4 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' 0.05 . M pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2and3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.75 . M pH 7 . 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 water C 13 protons ppm 4.77 internal indirect . . . 0.2514495 water H 1 protons ppm 4.77 internal direct . . . 1 water N 15 protons ppm 4.77 internal indirect . . . 0.1013291 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-15N NOESY' '3D 1H-13C NOESY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name dsRBD _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 15 1 ASN HA H 4.283 0.007 1 2 15 1 ASN HB2 H 2.839 0.004 2 3 15 1 ASN HB3 H 2.839 0.004 2 4 15 1 ASN HD21 H 7.975 0.000 2 5 15 1 ASN HD22 H 7.975 0.000 2 6 15 1 ASN C C 177.218 0.000 1 7 15 1 ASN CA C 56.661 0.062 1 8 15 1 ASN CB C 37.618 0.000 1 9 15 1 ASN N N 119.786 0.000 1 10 16 2 ASP H H 8.320 0.000 1 11 16 2 ASP HA H 4.340 0.005 1 12 16 2 ASP HB2 H 2.877 0.003 2 13 16 2 ASP HB3 H 2.782 0.000 2 14 16 2 ASP C C 178.935 0.000 1 15 16 2 ASP CA C 57.708 0.137 1 16 16 2 ASP CB C 40.681 0.000 1 17 16 2 ASP N N 119.381 0.000 1 18 17 3 ILE H H 7.793 0.006 1 19 17 3 ILE HA H 3.546 0.005 1 20 17 3 ILE HB H 1.964 0.005 1 21 17 3 ILE HG12 H 1.621 0.002 2 22 17 3 ILE HG13 H 1.035 0.002 2 23 17 3 ILE HG2 H 1.128 0.000 1 24 17 3 ILE HD1 H 0.727 0.006 1 25 17 3 ILE C C 177.116 0.000 1 26 17 3 ILE CA C 65.233 0.050 1 27 17 3 ILE CB C 37.701 0.272 1 28 17 3 ILE CG1 C 29.363 0.059 1 29 17 3 ILE CG2 C 17.088 0.000 1 30 17 3 ILE CD1 C 13.742 0.000 1 31 17 3 ILE N N 121.475 0.006 1 32 18 4 CYS H H 7.823 0.007 1 33 18 4 CYS HA H 3.942 0.009 1 34 18 4 CYS HB2 H 3.248 0.004 2 35 18 4 CYS HB3 H 2.979 0.002 2 36 18 4 CYS C C 176.671 0.000 1 37 18 4 CYS CA C 64.624 0.000 1 38 18 4 CYS CB C 25.965 0.096 1 39 18 4 CYS N N 117.506 0.007 1 40 19 5 LEU H H 8.101 0.005 1 41 19 5 LEU HA H 4.096 0.005 1 42 19 5 LEU HB2 H 1.762 0.013 2 43 19 5 LEU HB3 H 1.614 0.009 2 44 19 5 LEU HD1 H 0.888 0.004 2 45 19 5 LEU HD2 H 0.888 0.004 2 46 19 5 LEU C C 180.698 0.000 1 47 19 5 LEU CA C 57.937 0.148 1 48 19 5 LEU CB C 42.066 0.116 1 49 19 5 LEU CG C 27.311 0.000 1 50 19 5 LEU CD1 C 24.706 0.000 2 51 19 5 LEU CD2 C 24.706 0.000 2 52 19 5 LEU N N 118.832 0.088 1 53 20 6 ARG H H 7.934 0.005 1 54 20 6 ARG HA H 3.934 0.007 1 55 20 6 ARG HB2 H 1.810 0.001 2 56 20 6 ARG HB3 H 1.732 0.001 2 57 20 6 ARG HG2 H 1.601 0.009 2 58 20 6 ARG HG3 H 1.601 0.009 2 59 20 6 ARG HD2 H 3.078 0.002 2 60 20 6 ARG HD3 H 3.078 0.002 2 61 20 6 ARG C C 178.169 0.000 1 62 20 6 ARG CA C 58.875 0.051 1 63 20 6 ARG CB C 29.980 0.127 1 64 20 6 ARG CG C 27.461 0.080 1 65 20 6 ARG CD C 43.463 0.000 1 66 20 6 ARG N N 119.443 0.013 1 67 21 7 LYS H H 7.553 0.003 1 68 21 7 LYS HA H 3.773 0.003 1 69 21 7 LYS HB2 H 0.235 0.005 2 70 21 7 LYS HB3 H 0.193 0.009 2 71 21 7 LYS HG2 H 0.762 0.001 2 72 21 7 LYS HG3 H 0.164 0.011 2 73 21 7 LYS HD2 H 0.964 0.004 2 74 21 7 LYS HD3 H 0.750 0.006 2 75 21 7 LYS HE2 H 2.624 0.003 2 76 21 7 LYS HE3 H 2.560 0.002 2 77 21 7 LYS C C 175.224 0.000 1 78 21 7 LYS CA C 55.078 0.028 1 79 21 7 LYS CB C 30.517 0.103 1 80 21 7 LYS CG C 24.489 0.114 1 81 21 7 LYS CD C 27.978 0.076 1 82 21 7 LYS CE C 42.068 0.044 1 83 21 7 LYS N N 116.636 0.013 1 84 22 8 ASN H H 7.640 0.003 1 85 22 8 ASN HA H 4.302 0.002 1 86 22 8 ASN HB2 H 3.152 0.003 2 87 22 8 ASN HB3 H 2.766 0.003 2 88 22 8 ASN C C 174.073 0.000 1 89 22 8 ASN CA C 54.433 0.032 1 90 22 8 ASN CB C 37.017 0.102 1 91 22 8 ASN N N 114.898 0.005 1 92 23 9 TRP H H 8.692 0.003 1 93 23 9 TRP HA H 5.241 0.004 1 94 23 9 TRP HB2 H 3.067 0.008 2 95 23 9 TRP HB3 H 2.932 0.002 2 96 23 9 TRP HD1 H 6.956 0.006 1 97 23 9 TRP HE1 H 10.072 0.002 1 98 23 9 TRP HE3 H 7.678 0.004 1 99 23 9 TRP HZ2 H 7.628 0.008 1 100 23 9 TRP HZ3 H 6.804 0.000 1 101 23 9 TRP HH2 H 7.202 0.000 1 102 23 9 TRP C C 173.601 0.000 1 103 23 9 TRP CA C 51.820 0.021 1 104 23 9 TRP CB C 29.574 0.198 1 105 23 9 TRP CD1 C 123.547 0.000 1 106 23 9 TRP CE3 C 121.241 0.000 1 107 23 9 TRP CZ2 C 115.158 0.000 1 108 23 9 TRP CZ3 C 122.002 0.000 1 109 23 9 TRP CH2 C 125.178 0.000 1 110 23 9 TRP N N 120.563 0.004 1 111 23 9 TRP NE1 N 125.172 0.006 1 112 24 10 PRO HA H 4.459 0.019 1 113 24 10 PRO HB2 H 2.297 0.004 2 114 24 10 PRO HB3 H 1.914 0.002 2 115 24 10 PRO HG2 H 1.914 0.019 2 116 24 10 PRO HG3 H 1.914 0.019 2 117 24 10 PRO HD2 H 3.679 0.008 2 118 24 10 PRO HD3 H 3.628 0.003 2 119 24 10 PRO C C 175.391 0.000 1 120 24 10 PRO CA C 62.098 0.037 1 121 24 10 PRO CB C 31.582 0.142 1 122 24 10 PRO CG C 28.114 0.423 1 123 24 10 PRO CD C 49.853 0.086 1 124 25 11 MET H H 8.201 0.006 1 125 25 11 MET HA H 4.751 0.011 1 126 25 11 MET HB2 H 2.105 0.011 2 127 25 11 MET HB3 H 1.988 0.009 2 128 25 11 MET HG2 H 2.986 0.003 2 129 25 11 MET HG3 H 2.662 0.012 2 130 25 11 MET HE H 2.158 0.005 1 131 25 11 MET C C 175.240 0.000 1 132 25 11 MET CA C 53.800 0.000 1 133 25 11 MET CB C 30.695 0.146 1 134 25 11 MET CG C 33.383 0.172 1 135 25 11 MET CE C 18.947 0.048 1 136 25 11 MET N N 116.562 0.016 1 137 26 12 PRO HA H 4.324 0.005 1 138 26 12 PRO HB2 H 1.698 0.003 2 139 26 12 PRO HB3 H 1.496 0.005 2 140 26 12 PRO HG2 H 2.129 0.000 2 141 26 12 PRO HG3 H 1.940 0.000 2 142 26 12 PRO HD2 H 3.701 0.007 2 143 26 12 PRO HD3 H 4.289 0.002 2 144 26 12 PRO C C 174.890 0.000 1 145 26 12 PRO CA C 63.481 0.031 1 146 26 12 PRO CB C 32.725 0.116 1 147 26 12 PRO CG C 27.887 0.000 1 148 26 12 PRO CD C 51.090 0.024 1 149 27 13 SER H H 8.555 0.003 1 150 27 13 SER HA H 4.781 0.004 1 151 27 13 SER HB2 H 3.864 0.006 2 152 27 13 SER HB3 H 3.812 0.003 2 153 27 13 SER C C 173.365 0.000 1 154 27 13 SER CA C 57.219 0.000 1 155 27 13 SER CB C 64.227 0.074 1 156 27 13 SER N N 116.608 0.005 1 157 28 14 TYR H H 8.939 0.002 1 158 28 14 TYR HA H 5.621 0.004 1 159 28 14 TYR HB2 H 3.027 0.002 2 160 28 14 TYR HB3 H 3.027 0.002 2 161 28 14 TYR HD1 H 7.085 0.008 3 162 28 14 TYR HD2 H 7.085 0.008 3 163 28 14 TYR HE1 H 6.794 0.003 3 164 28 14 TYR HE2 H 6.794 0.003 3 165 28 14 TYR C C 176.175 0.000 1 166 28 14 TYR CA C 57.563 0.062 1 167 28 14 TYR CB C 41.861 0.066 1 168 28 14 TYR CD1 C 133.173 0.000 3 169 28 14 TYR CD2 C 133.173 0.000 3 170 28 14 TYR CE1 C 118.084 0.000 3 171 28 14 TYR CE2 C 118.084 0.000 3 172 28 14 TYR N N 125.256 0.013 1 173 29 15 ARG H H 9.159 0.005 1 174 29 15 ARG HA H 4.542 0.007 1 175 29 15 ARG HB2 H 1.711 0.005 2 176 29 15 ARG HB3 H 1.480 0.005 2 177 29 15 ARG HG2 H 1.247 0.012 2 178 29 15 ARG HG3 H 1.076 0.004 2 179 29 15 ARG HD2 H 3.084 0.007 2 180 29 15 ARG HD3 H 2.748 0.006 2 181 29 15 ARG C C 173.134 0.000 1 182 29 15 ARG CA C 54.820 0.000 1 183 29 15 ARG CB C 34.721 0.095 1 184 29 15 ARG CG C 27.359 0.025 1 185 29 15 ARG CD C 43.513 0.186 1 186 29 15 ARG N N 120.540 0.009 1 187 30 16 CYS HA H 2.897 0.005 1 188 30 16 CYS HB2 H 2.627 0.005 2 189 30 16 CYS HB3 H 2.259 0.004 2 190 30 16 CYS C C 174.180 0.000 1 191 30 16 CYS CA C 58.719 0.019 1 192 30 16 CYS CB C 26.106 0.036 1 193 31 17 VAL H H 8.659 0.003 1 194 31 17 VAL HA H 3.651 0.003 1 195 31 17 VAL HB H 1.594 0.012 1 196 31 17 VAL HG1 H 0.735 0.044 2 197 31 17 VAL HG2 H 0.795 0.005 2 198 31 17 VAL C C 175.711 0.000 1 199 31 17 VAL CA C 64.086 0.068 1 200 31 17 VAL CB C 32.512 0.153 1 201 31 17 VAL CG1 C 21.207 0.277 2 202 31 17 VAL CG2 C 20.708 0.046 2 203 31 17 VAL N N 132.259 0.019 1 204 32 18 LYS H H 7.673 0.006 1 205 32 18 LYS HA H 4.360 0.004 1 206 32 18 LYS HB2 H 1.642 0.006 2 207 32 18 LYS HB3 H 1.611 0.011 2 208 32 18 LYS HG2 H 1.251 0.009 2 209 32 18 LYS HG3 H 1.133 0.005 2 210 32 18 LYS HD2 H 1.562 0.005 2 211 32 18 LYS HD3 H 1.562 0.005 2 212 32 18 LYS HE2 H 2.898 0.000 2 213 32 18 LYS HE3 H 2.849 0.006 2 214 32 18 LYS C C 173.015 0.000 1 215 32 18 LYS CA C 56.402 0.083 1 216 32 18 LYS CB C 36.004 0.167 1 217 32 18 LYS CG C 24.709 0.071 1 218 32 18 LYS CD C 29.206 0.000 1 219 32 18 LYS CE C 42.155 0.036 1 220 32 18 LYS N N 118.630 0.023 1 221 33 19 GLU H H 8.431 0.005 1 222 33 19 GLU HA H 4.853 0.004 1 223 33 19 GLU HB2 H 1.816 0.004 2 224 33 19 GLU HB3 H 1.816 0.004 2 225 33 19 GLU HG2 H 1.894 0.000 2 226 33 19 GLU HG3 H 1.894 0.000 2 227 33 19 GLU C C 175.060 0.000 1 228 33 19 GLU CA C 54.564 0.088 1 229 33 19 GLU CB C 32.137 0.043 1 230 33 19 GLU CG C 36.349 0.000 1 231 33 19 GLU N N 125.800 0.007 1 232 34 20 GLY H H 8.345 0.002 1 233 34 20 GLY HA2 H 4.293 0.006 2 234 34 20 GLY HA3 H 3.798 0.002 2 235 34 20 GLY C C 172.318 0.000 1 236 34 20 GLY CA C 44.641 0.053 1 237 34 20 GLY N N 111.079 0.002 1 238 35 21 GLY H H 8.184 0.000 1 239 35 21 GLY HA2 H 4.412 0.002 2 240 35 21 GLY HA3 H 3.736 0.001 2 241 35 21 GLY C C 171.757 0.000 1 242 35 21 GLY CA C 43.737 0.020 1 243 35 21 GLY N N 107.395 0.000 1 244 36 22 PRO HA H 4.476 0.014 1 245 36 22 PRO HB2 H 2.205 0.005 2 246 36 22 PRO HB3 H 1.786 0.004 2 247 36 22 PRO HG2 H 1.892 0.009 2 248 36 22 PRO HG3 H 1.892 0.009 2 249 36 22 PRO HD2 H 3.404 0.003 2 250 36 22 PRO HD3 H 3.404 0.003 2 251 36 22 PRO C C 177.171 0.000 1 252 36 22 PRO CA C 62.263 0.042 1 253 36 22 PRO CB C 32.261 0.166 1 254 36 22 PRO CG C 27.150 0.552 1 255 36 22 PRO CD C 48.632 0.050 1 256 37 23 ALA H H 8.580 0.003 1 257 37 23 ALA HA H 3.823 0.003 1 258 37 23 ALA HB H 1.412 0.004 1 259 37 23 ALA C C 178.547 0.000 1 260 37 23 ALA CA C 55.493 0.000 1 261 37 23 ALA CB C 18.551 0.044 1 262 37 23 ALA N N 120.595 0.017 1 263 38 24 HIS HA H 4.615 0.002 1 264 38 24 HIS HB2 H 3.340 0.004 2 265 38 24 HIS HB3 H 2.932 0.002 2 266 38 24 HIS HD2 H 6.917 0.004 1 267 38 24 HIS HE1 H 7.721 0.000 1 268 38 24 HIS C C 174.890 0.000 1 269 38 24 HIS CA C 55.861 0.158 1 270 38 24 HIS CB C 30.360 0.167 1 271 38 24 HIS CD2 C 118.673 0.000 1 272 38 24 HIS CE1 C 139.389 0.000 1 273 39 25 ALA H H 7.697 0.004 1 274 39 25 ALA HA H 4.474 0.004 1 275 39 25 ALA HB H 0.917 0.002 1 276 39 25 ALA C C 174.351 0.000 1 277 39 25 ALA CA C 51.316 0.027 1 278 39 25 ALA CB C 18.111 0.059 1 279 39 25 ALA N N 128.271 0.032 1 280 40 26 LYS H H 7.990 0.002 1 281 40 26 LYS HA H 4.118 0.004 1 282 40 26 LYS HB2 H 1.607 0.002 2 283 40 26 LYS HB3 H 1.155 0.003 2 284 40 26 LYS HG2 H 1.293 0.006 2 285 40 26 LYS HG3 H 1.163 0.006 2 286 40 26 LYS HD2 H 1.379 0.004 2 287 40 26 LYS HD3 H 1.379 0.004 2 288 40 26 LYS HE2 H 2.717 0.002 2 289 40 26 LYS HE3 H 2.668 0.010 2 290 40 26 LYS C C 177.551 0.000 1 291 40 26 LYS CA C 56.144 0.072 1 292 40 26 LYS CB C 33.072 0.062 1 293 40 26 LYS CG C 24.308 0.152 1 294 40 26 LYS CD C 28.673 0.084 1 295 40 26 LYS CE C 41.932 0.062 1 296 40 26 LYS N N 121.927 0.007 1 297 41 27 ARG H H 8.296 0.010 1 298 41 27 ARG HA H 4.638 0.008 1 299 41 27 ARG HB2 H 1.434 0.001 2 300 41 27 ARG HB3 H 1.292 0.006 2 301 41 27 ARG C C 174.770 0.000 1 302 41 27 ARG CA C 53.478 0.000 1 303 41 27 ARG CB C 33.390 0.074 1 304 41 27 ARG CG C 26.763 0.000 1 305 41 27 ARG CD C 43.354 0.000 1 306 41 27 ARG N N 119.572 0.047 1 307 42 28 PHE H H 9.339 0.001 1 308 42 28 PHE HA H 5.047 0.013 1 309 42 28 PHE HB2 H 2.984 0.004 2 310 42 28 PHE HB3 H 2.786 0.006 2 311 42 28 PHE HD1 H 7.099 0.017 3 312 42 28 PHE HD2 H 7.099 0.017 3 313 42 28 PHE HE1 H 7.250 0.015 3 314 42 28 PHE HE2 H 7.250 0.015 3 315 42 28 PHE C C 174.407 0.000 1 316 42 28 PHE CA C 57.026 0.045 1 317 42 28 PHE CB C 43.129 0.092 1 318 42 28 PHE N N 120.381 0.010 1 319 43 29 THR H H 8.949 0.001 1 320 43 29 THR HA H 4.704 0.011 1 321 43 29 THR HB H 3.791 0.006 1 322 43 29 THR HG2 H 1.008 0.003 1 323 43 29 THR C C 173.713 0.000 1 324 43 29 THR CA C 62.117 0.221 1 325 43 29 THR CB C 70.104 0.092 1 326 43 29 THR CG2 C 21.835 0.015 1 327 43 29 THR N N 117.999 0.007 1 328 44 30 PHE H H 10.048 0.043 1 329 44 30 PHE HA H 5.395 0.005 1 330 44 30 PHE HB2 H 2.842 0.010 2 331 44 30 PHE HB3 H 2.842 0.010 2 332 44 30 PHE HD1 H 7.118 0.000 3 333 44 30 PHE HD2 H 7.118 0.000 3 334 44 30 PHE HE1 H 7.259 0.000 3 335 44 30 PHE HE2 H 7.259 0.000 3 336 44 30 PHE C C 173.221 0.000 1 337 44 30 PHE CA C 56.423 0.004 1 338 44 30 PHE CB C 43.917 0.078 1 339 44 30 PHE N N 129.592 0.006 1 340 45 31 GLY H H 9.290 0.002 1 341 45 31 GLY HA2 H 5.633 0.005 2 342 45 31 GLY HA3 H 3.336 0.004 2 343 45 31 GLY C C 172.774 0.000 1 344 45 31 GLY CA C 43.538 0.071 1 345 45 31 GLY N N 105.921 0.009 1 346 46 32 VAL H H 8.906 0.003 1 347 46 32 VAL HA H 5.350 0.007 1 348 46 32 VAL HB H 1.700 0.003 1 349 46 32 VAL HG1 H 0.083 0.003 2 350 46 32 VAL HG2 H 0.757 0.004 2 351 46 32 VAL C C 171.140 0.000 1 352 46 32 VAL CA C 58.832 0.046 1 353 46 32 VAL CB C 36.387 0.055 1 354 46 32 VAL CG1 C 20.599 0.101 2 355 46 32 VAL CG2 C 22.729 0.030 2 356 46 32 VAL N N 121.311 0.009 1 357 47 33 ARG H H 8.008 0.008 1 358 47 33 ARG HA H 4.571 0.005 1 359 47 33 ARG HB2 H 1.775 0.004 2 360 47 33 ARG HB3 H 1.775 0.004 2 361 47 33 ARG HG2 H 1.630 0.000 2 362 47 33 ARG HG3 H 1.519 0.000 2 363 47 33 ARG HD2 H 2.716 0.003 2 364 47 33 ARG HD3 H 2.716 0.003 2 365 47 33 ARG C C 173.683 0.000 1 366 47 33 ARG CA C 54.958 0.048 1 367 47 33 ARG CB C 35.716 0.039 1 368 47 33 ARG CG C 25.490 0.067 1 369 47 33 ARG CD C 44.520 0.000 1 370 47 33 ARG N N 122.102 0.081 1 371 48 34 VAL H H 8.103 0.003 1 372 48 34 VAL HA H 4.787 0.004 1 373 48 34 VAL HB H 1.648 0.010 1 374 48 34 VAL HG1 H 0.755 0.048 2 375 48 34 VAL HG2 H 0.803 0.002 2 376 48 34 VAL C C 172.777 0.000 1 377 48 34 VAL CA C 59.970 0.000 1 378 48 34 VAL CB C 36.312 0.006 1 379 48 34 VAL CG1 C 22.118 0.066 2 380 48 34 VAL CG2 C 22.860 0.048 2 381 48 34 VAL N N 117.391 0.009 1 382 49 35 ASN H H 8.543 0.007 1 383 49 35 ASN HA H 3.536 0.004 1 384 49 35 ASN HB2 H 1.921 0.003 2 385 49 35 ASN HB3 H -0.318 0.002 2 386 49 35 ASN C C 174.221 0.000 1 387 49 35 ASN CA C 50.607 0.070 1 388 49 35 ASN CB C 34.742 0.048 1 389 49 35 ASN N N 127.065 0.003 1 390 50 36 THR H H 6.801 0.004 1 391 50 36 THR HA H 2.159 0.003 1 392 50 36 THR HB H 3.510 0.005 1 393 50 36 THR HG2 H 0.039 0.005 1 394 50 36 THR C C 175.168 0.000 1 395 50 36 THR CA C 61.126 0.049 1 396 50 36 THR CB C 69.987 0.091 1 397 50 36 THR CG2 C 21.266 0.049 1 398 50 36 THR N N 114.402 0.014 1 399 51 37 SER H H 6.797 0.003 1 400 51 37 SER HA H 4.105 0.000 1 401 51 37 SER HB2 H 4.076 0.007 2 402 51 37 SER HB3 H 4.076 0.007 2 403 51 37 SER C C 174.760 0.000 1 404 51 37 SER CA C 59.958 0.000 1 405 51 37 SER CB C 63.115 0.063 1 406 51 37 SER N N 114.587 0.036 1 407 52 38 ASP H H 8.784 0.001 1 408 52 38 ASP HA H 4.589 0.005 1 409 52 38 ASP HB2 H 2.719 0.000 2 410 52 38 ASP HB3 H 2.663 0.000 2 411 52 38 ASP C C 177.236 0.000 1 412 52 38 ASP CA C 54.550 0.000 1 413 52 38 ASP CB C 40.606 0.000 1 414 52 38 ASP N N 117.329 0.009 1 415 53 39 ARG H H 7.666 0.004 1 416 53 39 ARG HA H 4.496 0.006 1 417 53 39 ARG HB2 H 1.797 0.005 2 418 53 39 ARG HB3 H 1.570 0.006 2 419 53 39 ARG HG2 H 1.496 0.015 2 420 53 39 ARG HG3 H 1.392 0.002 2 421 53 39 ARG HD2 H 3.084 0.009 2 422 53 39 ARG HD3 H 3.084 0.009 2 423 53 39 ARG C C 176.062 0.000 1 424 53 39 ARG CA C 55.050 0.120 1 425 53 39 ARG CB C 31.441 0.066 1 426 53 39 ARG CG C 26.979 0.117 1 427 53 39 ARG CD C 43.482 0.000 1 428 53 39 ARG N N 118.330 0.001 1 429 54 40 GLY H H 7.248 0.004 1 430 54 40 GLY HA2 H 4.054 0.004 2 431 54 40 GLY HA3 H 3.779 0.003 2 432 54 40 GLY C C 177.680 0.000 1 433 54 40 GLY CA C 44.677 0.025 1 434 54 40 GLY N N 110.510 0.007 1 435 55 41 TRP H H 8.289 0.006 1 436 55 41 TRP HA H 4.919 0.006 1 437 55 41 TRP HB2 H 3.163 0.006 2 438 55 41 TRP HB3 H 2.902 0.003 2 439 55 41 TRP HD1 H 7.256 0.004 1 440 55 41 TRP HE1 H 9.964 0.000 1 441 55 41 TRP HE3 H 7.038 0.008 1 442 55 41 TRP HZ2 H 7.371 0.000 1 443 55 41 TRP HZ3 H 6.672 0.005 1 444 55 41 TRP HH2 H 7.150 0.000 1 445 55 41 TRP C C 178.873 0.000 1 446 55 41 TRP CA C 58.117 0.018 1 447 55 41 TRP CB C 29.774 0.162 1 448 55 41 TRP CD1 C 127.877 0.000 1 449 55 41 TRP CE3 C 119.495 0.000 1 450 55 41 TRP CZ2 C 114.875 0.000 1 451 55 41 TRP CZ3 C 121.610 0.000 1 452 55 41 TRP CH2 C 124.284 0.000 1 453 55 41 TRP N N 123.328 0.008 1 454 55 41 TRP NE1 N 128.886 0.012 1 455 56 42 THR H H 8.972 0.003 1 456 56 42 THR HA H 4.329 0.012 1 457 56 42 THR HB H 4.588 0.008 1 458 56 42 THR HG2 H 1.291 0.004 1 459 56 42 THR C C 175.261 0.000 1 460 56 42 THR CA C 61.698 0.004 1 461 56 42 THR CB C 72.359 0.006 1 462 56 42 THR CG2 C 21.361 0.012 1 463 56 42 THR N N 114.627 0.006 1 464 57 43 ASP H H 8.379 0.004 1 465 57 43 ASP HA H 4.445 0.007 1 466 57 43 ASP HB2 H 2.605 0.003 2 467 57 43 ASP HB3 H 2.376 0.003 2 468 57 43 ASP C C 175.710 0.000 1 469 57 43 ASP CA C 55.377 0.032 1 470 57 43 ASP CB C 40.872 0.073 1 471 57 43 ASP N N 120.151 0.015 1 472 58 44 GLU H H 8.581 0.007 1 473 58 44 GLU HA H 4.465 0.009 1 474 58 44 GLU HB2 H 1.981 0.002 2 475 58 44 GLU HB3 H 1.469 0.005 2 476 58 44 GLU HG2 H 1.811 0.003 2 477 58 44 GLU HG3 H 1.811 0.003 2 478 58 44 GLU C C 176.412 0.000 1 479 58 44 GLU CA C 55.471 0.000 1 480 58 44 GLU CB C 31.058 0.033 1 481 58 44 GLU CG C 37.385 0.077 1 482 58 44 GLU N N 122.449 0.002 1 483 59 45 CYS H H 8.671 0.005 1 484 59 45 CYS HA H 4.695 0.004 1 485 59 45 CYS HB2 H 2.716 0.004 2 486 59 45 CYS HB3 H 2.716 0.004 2 487 59 45 CYS C C 173.364 0.000 1 488 59 45 CYS CA C 58.920 0.000 1 489 59 45 CYS CB C 29.684 0.050 1 490 59 45 CYS N N 126.725 0.037 1 491 60 46 ILE H H 8.735 0.002 1 492 60 46 ILE HA H 4.693 0.006 1 493 60 46 ILE HB H 1.767 0.012 1 494 60 46 ILE HG12 H 1.477 0.003 2 495 60 46 ILE HG13 H 0.870 0.002 2 496 60 46 ILE HG2 H 0.920 0.003 1 497 60 46 ILE HD1 H 0.737 0.007 1 498 60 46 ILE C C 176.175 0.000 1 499 60 46 ILE CA C 60.776 0.000 1 500 60 46 ILE CB C 38.346 0.120 1 501 60 46 ILE CG1 C 28.026 0.030 1 502 60 46 ILE CG2 C 17.897 0.014 1 503 60 46 ILE CD1 C 12.481 0.092 1 504 60 46 ILE N N 126.614 0.007 1 505 61 47 GLY H H 8.610 0.003 1 506 61 47 GLY HA2 H 4.260 0.003 2 507 61 47 GLY HA3 H 3.823 0.004 2 508 61 47 GLY C C 171.844 0.000 1 509 61 47 GLY CA C 44.283 0.069 1 510 61 47 GLY N N 112.366 0.010 1 511 62 48 GLU H H 8.214 0.004 1 512 62 48 GLU HA H 4.545 0.004 1 513 62 48 GLU HB2 H 2.055 0.007 2 514 62 48 GLU HB3 H 1.788 0.003 2 515 62 48 GLU HG2 H 2.350 0.002 2 516 62 48 GLU HG3 H 2.284 0.009 2 517 62 48 GLU C C 174.927 0.000 1 518 62 48 GLU CA C 53.882 0.189 1 519 62 48 GLU CB C 30.349 0.167 1 520 62 48 GLU CG C 36.684 0.121 1 521 62 48 GLU N N 115.030 0.003 1 522 63 49 PRO HA H 4.864 0.003 1 523 63 49 PRO HB2 H 1.986 0.003 2 524 63 49 PRO HB3 H 1.658 0.005 2 525 63 49 PRO HD2 H 3.774 0.007 2 526 63 49 PRO HD3 H 3.679 0.001 2 527 63 49 PRO C C 178.286 0.000 1 528 63 49 PRO CA C 62.260 0.000 1 529 63 49 PRO CB C 31.267 0.046 1 530 63 49 PRO CG C 28.009 0.000 1 531 63 49 PRO CD C 49.977 0.127 1 532 64 50 MET H H 9.267 0.010 1 533 64 50 MET HA H 5.530 0.004 1 534 64 50 MET HB2 H 1.957 0.003 2 535 64 50 MET HB3 H 1.956 0.003 2 536 64 50 MET HG2 H 2.865 0.004 2 537 64 50 MET HG3 H 2.706 0.006 2 538 64 50 MET HE H 2.172 0.003 1 539 64 50 MET C C 176.337 0.000 1 540 64 50 MET CA C 51.674 0.056 1 541 64 50 MET CB C 37.597 0.189 1 542 64 50 MET CG C 32.238 0.043 1 543 64 50 MET CE C 19.001 0.103 1 544 64 50 MET N N 123.505 0.010 1 545 65 51 PRO HA H 5.086 0.005 1 546 65 51 PRO HB2 H 2.387 0.009 2 547 65 51 PRO HB3 H 2.239 0.016 2 548 65 51 PRO HG2 H 2.040 0.007 2 549 65 51 PRO HG3 H 2.040 0.007 2 550 65 51 PRO HD2 H 3.967 0.003 2 551 65 51 PRO HD3 H 3.669 0.005 2 552 65 51 PRO C C 174.862 0.000 1 553 65 51 PRO CA C 63.666 0.150 1 554 65 51 PRO CB C 32.527 0.065 1 555 65 51 PRO CG C 27.486 0.264 1 556 65 51 PRO CD C 51.533 0.078 1 557 66 52 SER H H 7.165 0.001 1 558 66 52 SER HA H 4.813 0.008 1 559 66 52 SER HB2 H 4.106 0.005 2 560 66 52 SER HB3 H 3.869 0.006 2 561 66 52 SER C C 173.368 0.000 1 562 66 52 SER CA C 55.463 0.000 1 563 66 52 SER CB C 66.775 0.019 1 564 66 52 SER N N 109.598 0.016 1 565 67 53 VAL H H 8.522 0.005 1 566 67 53 VAL HA H 2.830 0.009 1 567 67 53 VAL HB H 1.504 0.003 1 568 67 53 VAL HG1 H 0.231 0.027 2 569 67 53 VAL HG2 H 0.280 0.000 2 570 67 53 VAL C C 177.116 0.000 1 571 67 53 VAL CA C 66.829 0.041 1 572 67 53 VAL CB C 31.324 0.000 1 573 67 53 VAL CG1 C 21.884 0.020 2 574 67 53 VAL CG2 C 20.665 0.024 2 575 67 53 VAL N N 124.347 0.035 1 576 68 54 LYS H H 8.098 0.005 1 577 68 54 LYS HA H 3.469 0.004 1 578 68 54 LYS HB2 H 1.663 0.007 2 579 68 54 LYS HB3 H 1.584 0.011 2 580 68 54 LYS HG2 H 1.337 0.004 2 581 68 54 LYS HG3 H 1.205 0.001 2 582 68 54 LYS HD2 H 1.552 0.000 2 583 68 54 LYS HD3 H 1.552 0.000 2 584 68 54 LYS HE2 H 2.885 0.004 2 585 68 54 LYS HE3 H 2.885 0.004 2 586 68 54 LYS C C 178.286 0.000 1 587 68 54 LYS CA C 60.350 0.015 1 588 68 54 LYS CB C 32.364 0.088 1 589 68 54 LYS CG C 25.402 0.000 1 590 68 54 LYS CD C 29.312 0.000 1 591 68 54 LYS CE C 42.175 0.061 1 592 68 54 LYS N N 118.639 0.141 1 593 69 55 LYS H H 7.499 0.004 1 594 69 55 LYS HA H 4.094 0.006 1 595 69 55 LYS HB2 H 1.903 0.005 2 596 69 55 LYS HB3 H 1.903 0.005 2 597 69 55 LYS HG2 H 1.498 0.009 2 598 69 55 LYS HG3 H 1.498 0.009 2 599 69 55 LYS HD2 H 1.701 0.005 2 600 69 55 LYS HD3 H 1.701 0.005 2 601 69 55 LYS HE2 H 3.016 0.008 2 602 69 55 LYS HE3 H 3.016 0.008 2 603 69 55 LYS C C 179.694 0.000 1 604 69 55 LYS CA C 58.828 0.074 1 605 69 55 LYS CB C 32.839 0.172 1 606 69 55 LYS CG C 26.667 0.028 1 607 69 55 LYS CD C 29.394 0.000 1 608 69 55 LYS CE C 41.880 0.135 1 609 69 55 LYS N N 115.388 0.012 1 610 70 56 ALA H H 8.296 0.006 1 611 70 56 ALA HA H 4.149 0.006 1 612 70 56 ALA HB H 1.803 0.004 1 613 70 56 ALA C C 181.217 0.000 1 614 70 56 ALA CA C 55.716 0.034 1 615 70 56 ALA CB C 20.510 0.019 1 616 70 56 ALA N N 124.226 0.016 1 617 71 57 LYS H H 8.385 0.003 1 618 71 57 LYS HA H 3.643 0.005 1 619 71 57 LYS HB2 H 1.450 0.004 2 620 71 57 LYS HB3 H 1.059 0.004 2 621 71 57 LYS HG2 H 0.475 0.010 2 622 71 57 LYS HG3 H -0.041 0.002 2 623 71 57 LYS C C 177.937 0.000 1 624 71 57 LYS CA C 61.087 0.064 1 625 71 57 LYS CB C 32.128 0.206 1 626 71 57 LYS CG C 26.543 0.111 1 627 71 57 LYS N N 120.522 0.009 1 628 72 58 ASP H H 8.029 0.004 1 629 72 58 ASP HA H 4.306 0.005 1 630 72 58 ASP HB2 H 2.875 0.000 2 631 72 58 ASP HB3 H 2.771 0.007 2 632 72 58 ASP C C 177.042 0.000 1 633 72 58 ASP CA C 58.140 0.000 1 634 72 58 ASP CB C 40.125 0.165 1 635 72 58 ASP N N 119.428 0.005 1 636 73 59 SER H H 7.785 0.003 1 637 73 59 SER HA H 4.243 0.001 1 638 73 59 SER HB2 H 4.247 0.000 2 639 73 59 SER HB3 H 4.247 0.000 2 640 73 59 SER C C 177.000 0.000 1 641 73 59 SER CA C 63.579 0.016 1 642 73 59 SER CB C 60.947 0.055 1 643 73 59 SER N N 111.435 0.000 1 644 74 60 ALA H H 7.472 0.004 1 645 74 60 ALA HA H 3.963 0.008 1 646 74 60 ALA HB H 1.620 0.010 1 647 74 60 ALA C C 178.170 0.000 1 648 74 60 ALA CA C 55.498 0.125 1 649 74 60 ALA CB C 17.911 0.036 1 650 74 60 ALA N N 120.363 0.010 1 651 75 61 ALA H H 8.653 0.006 1 652 75 61 ALA HA H 3.948 0.006 1 653 75 61 ALA HB H 1.700 0.007 1 654 75 61 ALA C C 179.341 0.000 1 655 75 61 ALA CA C 55.660 0.036 1 656 75 61 ALA CB C 18.942 0.055 1 657 75 61 ALA N N 118.116 0.013 1 658 76 62 VAL H H 8.124 0.005 1 659 76 62 VAL HA H 3.656 0.004 1 660 76 62 VAL HB H 2.193 0.004 1 661 76 62 VAL HG1 H 1.072 0.008 2 662 76 62 VAL HG2 H 1.091 0.013 2 663 76 62 VAL C C 178.051 0.000 1 664 76 62 VAL CA C 66.651 0.041 1 665 76 62 VAL CB C 31.847 0.043 1 666 76 62 VAL CG1 C 21.388 0.000 2 667 76 62 VAL CG2 C 22.966 0.009 2 668 76 62 VAL N N 115.858 0.007 1 669 77 63 LEU H H 7.038 0.005 1 670 77 63 LEU HA H 4.189 0.022 1 671 77 63 LEU HB2 H 1.956 0.004 2 672 77 63 LEU HB3 H 1.560 0.005 2 673 77 63 LEU HG H 1.851 0.000 1 674 77 63 LEU C C 179.692 0.000 1 675 77 63 LEU CA C 57.584 0.000 1 676 77 63 LEU CB C 41.916 0.031 1 677 77 63 LEU CG C 27.079 0.000 1 678 77 63 LEU CD1 C 23.230 0.000 2 679 77 63 LEU CD2 C 25.229 0.000 2 680 77 63 LEU N N 119.881 0.034 1 681 78 64 LEU H H 7.694 0.005 1 682 78 64 LEU HA H 4.528 0.004 1 683 78 64 LEU HB2 H 1.897 0.010 2 684 78 64 LEU HB3 H 1.437 0.004 2 685 78 64 LEU HG H 1.727 0.000 1 686 78 64 LEU HD1 H 0.947 0.007 2 687 78 64 LEU HD2 H 0.947 0.007 2 688 78 64 LEU C C 178.601 0.000 1 689 78 64 LEU CA C 57.458 0.074 1 690 78 64 LEU CB C 41.254 0.146 1 691 78 64 LEU CG C 27.560 0.000 1 692 78 64 LEU CD1 C 23.230 0.000 2 693 78 64 LEU CD2 C 27.566 0.082 2 694 78 64 LEU N N 122.083 0.041 1 695 79 65 LEU H H 8.671 0.008 1 696 79 65 LEU HA H 3.864 0.005 1 697 79 65 LEU HB2 H 1.803 0.002 2 698 79 65 LEU HB3 H 1.487 0.006 2 699 79 65 LEU HG H 1.750 0.000 1 700 79 65 LEU HD1 H 0.768 0.010 2 701 79 65 LEU HD2 H 0.768 0.010 2 702 79 65 LEU C C 178.861 0.000 1 703 79 65 LEU CA C 58.477 0.139 1 704 79 65 LEU CB C 41.618 0.049 1 705 79 65 LEU CG C 27.254 0.000 1 706 79 65 LEU CD1 C 23.230 0.000 2 707 79 65 LEU CD2 C 25.249 0.064 2 708 79 65 LEU N N 120.548 0.020 1 709 80 66 GLU H H 7.613 0.005 1 710 80 66 GLU HA H 4.059 0.004 1 711 80 66 GLU HB2 H 2.206 0.005 2 712 80 66 GLU HB3 H 2.138 0.014 2 713 80 66 GLU HG2 H 2.493 0.004 2 714 80 66 GLU HG3 H 2.285 0.001 2 715 80 66 GLU C C 178.957 0.000 1 716 80 66 GLU CA C 59.336 0.049 1 717 80 66 GLU CB C 29.381 0.231 1 718 80 66 GLU CG C 36.364 0.024 1 719 80 66 GLU N N 117.398 0.022 1 720 81 67 LEU H H 7.656 0.008 1 721 81 67 LEU HA H 4.160 0.005 1 722 81 67 LEU HB2 H 1.980 0.007 2 723 81 67 LEU HB3 H 1.858 0.005 2 724 81 67 LEU HG H 1.721 0.001 1 725 81 67 LEU HD1 H 0.940 0.008 2 726 81 67 LEU HD2 H 0.939 0.009 2 727 81 67 LEU C C 180.162 0.000 1 728 81 67 LEU CA C 58.113 0.000 1 729 81 67 LEU CB C 42.057 0.098 1 730 81 67 LEU CG C 27.015 0.000 1 731 81 67 LEU CD1 C 25.336 0.063 2 732 81 67 LEU CD2 C 25.110 0.000 2 733 81 67 LEU N N 120.633 0.110 1 734 82 68 LEU H H 8.583 0.005 1 735 82 68 LEU HA H 4.163 0.009 1 736 82 68 LEU HB2 H 1.930 0.008 2 737 82 68 LEU HB3 H 1.565 0.006 2 738 82 68 LEU HG H 1.712 0.000 1 739 82 68 LEU HD1 H 0.916 0.010 2 740 82 68 LEU HD2 H 0.915 0.014 2 741 82 68 LEU C C 178.289 0.000 1 742 82 68 LEU CA C 57.855 0.000 1 743 82 68 LEU CB C 42.018 0.128 1 744 82 68 LEU CG C 27.888 0.000 1 745 82 68 LEU CD1 C 26.749 0.043 2 746 82 68 LEU CD2 C 22.585 0.323 2 747 82 68 LEU N N 118.949 0.015 1 748 83 69 ASN H H 7.920 0.004 1 749 83 69 ASN HA H 4.729 0.013 1 750 83 69 ASN HB2 H 2.919 0.000 2 751 83 69 ASN HB3 H 2.822 0.015 2 752 83 69 ASN HD22 H 6.729 0.000 2 753 83 69 ASN C C 174.784 0.000 1 754 83 69 ASN CA C 53.739 0.011 1 755 83 69 ASN CB C 39.148 0.143 1 756 83 69 ASN N N 116.570 0.007 1 757 83 69 ASN ND2 N 109.441 0.000 1 758 84 70 LYS H H 7.593 0.006 1 759 84 70 LYS HA H 4.404 0.005 1 760 84 70 LYS HB2 H 1.948 0.003 2 761 84 70 LYS HB3 H 1.945 0.005 2 762 84 70 LYS HG2 H 1.613 0.000 2 763 84 70 LYS HG3 H 1.582 0.000 2 764 84 70 LYS HD2 H 1.712 0.000 2 765 84 70 LYS HD3 H 1.712 0.000 2 766 84 70 LYS C C 175.910 0.000 1 767 84 70 LYS CA C 56.836 0.022 1 768 84 70 LYS CB C 32.999 0.000 1 769 84 70 LYS CG C 24.610 0.000 1 770 84 70 LYS CD C 29.286 0.000 1 771 84 70 LYS CE C 41.976 0.000 1 772 84 70 LYS N N 120.363 0.009 1 773 85 71 THR H H 7.679 0.006 1 774 85 71 THR HA H 4.164 0.006 1 775 85 71 THR HB H 4.247 0.000 1 776 85 71 THR HG2 H 1.201 0.001 1 777 85 71 THR C C 179.110 0.000 1 778 85 71 THR CA C 63.538 0.080 1 779 85 71 THR CB C 70.962 0.000 1 780 85 71 THR CG2 C 22.062 0.000 1 781 85 71 THR N N 120.405 0.018 1 stop_ save_