data_11541 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Protein-RNA Complex ; _BMRB_accession_number 11541 _BMRB_flat_file_name bmr11541.str _Entry_type original _Submission_date 2013-11-12 _Accession_date 2013-11-12 _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 Takahashi Mari . . 2 Kuwasako Kanako . . 3 Unzai Satoru . . 4 Tsuda Kengo . . 5 Yoshikawa Seiko . . 6 He Fahu . . 7 Kobayashi Naohiro . . 8 Guntert Peter . . 9 Shirouzu Mikako . . 10 Ito Takuhiro . . 11 Tanaka Akiko . . 12 Yokoyama Shigeyuki . . 13 Hagiwara Masatoshi . . 14 Kuroyanagi Hidehito . . 15 Muto Yutaka . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 538 "13C chemical shifts" 317 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-08-11 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19609 'Solution Structure of Protein-RNA Ternary Complex' stop_ _Original_release_date 2014-08-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of Protein-RNA Complex' _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 Kuwasako Kanako . . 2 Takahashi Mari . . 3 Unzai Satoru . . 4 Tsuda Kengo . . 5 Yoshikawa Seiko . . 6 He Fahu . . 7 Kobayashi Naohiro . . 8 Guntert Peter . . 9 Shirouzu Mikako . . 10 Ito Takuhiro . . 11 Tanaka Akiko . . 12 Yokoyama Shigeyuki . . 13 Hagiwara Masatoshi . . 14 Kuroyanagi Hidehito . . 15 Muto Yutaka . . 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 'Protein-RNA Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 RNA $RNA 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 11426.872 _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; GSTNAEPVVGSRDTMFTKIF VGGLPYHTSDKTLHEYFEQF GDIEEAVVITDRNTQKSRGY GFVTMKDRASAERACKDPNP IIDGRKANVNLAYLGAKPRT NVQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 19 GLY 2 20 SER 3 21 THR 4 22 ASN 5 23 ALA 6 24 GLU 7 25 PRO 8 26 VAL 9 27 VAL 10 28 GLY 11 29 SER 12 30 ARG 13 31 ASP 14 32 THR 15 33 MET 16 34 PHE 17 35 THR 18 36 LYS 19 37 ILE 20 38 PHE 21 39 VAL 22 40 GLY 23 41 GLY 24 42 LEU 25 43 PRO 26 44 TYR 27 45 HIS 28 46 THR 29 47 SER 30 48 ASP 31 49 LYS 32 50 THR 33 51 LEU 34 52 HIS 35 53 GLU 36 54 TYR 37 55 PHE 38 56 GLU 39 57 GLN 40 58 PHE 41 59 GLY 42 60 ASP 43 61 ILE 44 62 GLU 45 63 GLU 46 64 ALA 47 65 VAL 48 66 VAL 49 67 ILE 50 68 THR 51 69 ASP 52 70 ARG 53 71 ASN 54 72 THR 55 73 GLN 56 74 LYS 57 75 SER 58 76 ARG 59 77 GLY 60 78 TYR 61 79 GLY 62 80 PHE 63 81 VAL 64 82 THR 65 83 MET 66 84 LYS 67 85 ASP 68 86 ARG 69 87 ALA 70 88 SER 71 89 ALA 72 90 GLU 73 91 ARG 74 92 ALA 75 93 CYS 76 94 LYS 77 95 ASP 78 96 PRO 79 97 ASN 80 98 PRO 81 99 ILE 82 100 ILE 83 101 ASP 84 102 GLY 85 103 ARG 86 104 LYS 87 105 ALA 88 106 ASN 89 107 VAL 90 108 ASN 91 109 LEU 92 110 ALA 93 111 TYR 94 112 LEU 95 113 GLY 96 114 ALA 97 115 LYS 98 116 PRO 99 117 ARG 100 118 THR 101 119 ASN 102 120 VAL 103 121 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 BMRB 18845 SUP-12 92.23 97 98.95 100.00 3.15e-63 BMRB 18846 SUP-12 92.23 97 98.95 100.00 3.15e-63 BMRB 19653 PROTEIN_SUP-12_ISOFORM_B 92.23 97 98.95 100.00 3.15e-63 PDB 2MGZ "Solution Structure Of Rbfox Family Asd-1 Rrm And Sup-12 Rrm In Ternary Complex With Rna" 100.00 105 100.00 100.00 7.81e-70 PDB 2RU3 "Solution Structure Of C.elegans Sup-12 Rrm In Complex With Rna" 100.00 103 100.00 100.00 8.65e-70 PDB 4CH0 "Rrm Domain From C. Elegans Sup-12" 92.23 97 98.95 100.00 3.15e-63 PDB 4CH1 "Rrm Domain From C. Elegans Sup-12 Bound To Ggtgtgc Dna" 92.23 97 98.95 100.00 3.15e-63 PDB 4CIO "Rrm Domain From C. Elegans Sup-12 Bound To Ggugugc Rna" 92.23 97 98.95 100.00 3.15e-63 EMBL CCD71425 "SUPpressor [Caenorhabditis elegans]" 99.03 248 100.00 100.00 3.79e-69 EMBL CCD71429 "SUPpressor [Caenorhabditis elegans]" 99.03 151 100.00 100.00 2.12e-69 GB EFO82252 "CRE-SUP-12 protein [Caenorhabditis remanei]" 99.03 246 97.06 99.02 4.97e-67 GB EGT29982 "CBN-SUP-12 protein [Caenorhabditis brenneri]" 99.03 243 98.04 100.00 1.10e-67 GB KIH66793 "hypothetical protein ANCDUO_02881 [Ancylostoma duodenale]" 86.41 170 97.75 98.88 3.09e-57 REF NP_001129938 "SUPpressor [Caenorhabditis elegans]" 99.03 151 100.00 100.00 2.12e-69 REF NP_508674 "SUPpressor [Caenorhabditis elegans]" 99.03 248 100.00 100.00 3.79e-69 REF XP_003117654 "CRE-SUP-12 protein [Caenorhabditis remanei]" 99.03 246 97.06 99.02 4.97e-67 stop_ save_ save_RNA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common RNA _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 6 _Mol_residue_sequence GUGUGC loop_ _Residue_seq_code _Residue_label 1 G 2 U 3 G 4 U 5 G 6 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity_1 nematode 6239 Eukaryota Metazoa Caenorhabditis elegans BL21 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 $entity_1 'recombinant technology' 'E. coli' . . BL21 PET-15B $RNA 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20mM d-Tris-HCl(pH7.0),100mMNaCl,1mM d-DTT,0.02%NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.6 mM '[U-100% 13C; U-100% 15N]' $RNA 0.72 mM 'natural abundance' H2O 90 % . D2O 10 % . d-Tris-HCl 20 mM . NaCl 100 mM 'natural abundance' d-DTT 1 mM . NaN3 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 9 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 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 'The cryo probe is equipped with to this spectrometer.' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'The cryo probe is equipped with to this spectrometer.' save_ save_spectrometer_3 _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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' 0.1 . M pH 6 1 pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-1H NOESY' 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 entity_1 _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 23 5 ALA H H 8.326 0.030 1 2 23 5 ALA HA H 4.298 0.030 1 3 23 5 ALA HB H 1.333 0.030 1 4 23 5 ALA CA C 52.139 0.300 1 5 23 5 ALA CB C 19.269 0.300 1 6 23 5 ALA N N 121.773 0.300 1 7 26 8 VAL HA H 4.388 0.030 1 8 26 8 VAL CA C 62.885 0.300 1 9 27 9 VAL H H 8.329 0.030 1 10 27 9 VAL HA H 4.042 0.030 1 11 27 9 VAL HB H 1.981 0.030 1 12 27 9 VAL HG1 H 0.899 0.030 1 13 27 9 VAL CA C 62.360 0.300 1 14 27 9 VAL CB C 32.530 0.300 1 15 27 9 VAL CG1 C 20.636 0.300 2 16 27 9 VAL N N 121.621 0.300 1 17 28 10 GLY H H 8.563 0.030 1 18 28 10 GLY HA2 H 3.942 0.030 1 19 28 10 GLY HA3 H 3.942 0.030 1 20 28 10 GLY CA C 44.958 0.300 1 21 28 10 GLY N N 113.199 0.300 1 22 29 11 SER H H 8.246 0.030 1 23 29 11 SER HA H 4.391 0.030 1 24 29 11 SER HB2 H 3.808 0.030 2 25 29 11 SER HB3 H 3.849 0.030 2 26 29 11 SER CA C 58.192 0.300 1 27 29 11 SER CB C 63.792 0.300 1 28 29 11 SER N N 115.594 0.300 1 29 30 12 ARG H H 8.515 0.030 1 30 30 12 ARG HA H 4.287 0.030 1 31 30 12 ARG HB2 H 1.723 0.030 2 32 30 12 ARG HB3 H 1.830 0.030 2 33 30 12 ARG HG2 H 1.546 0.030 1 34 30 12 ARG HG3 H 1.546 0.030 1 35 30 12 ARG HD2 H 3.152 0.030 1 36 30 12 ARG HD3 H 3.152 0.030 1 37 30 12 ARG CA C 56.167 0.300 1 38 30 12 ARG CB C 30.599 0.300 1 39 30 12 ARG CG C 27.018 0.300 1 40 30 12 ARG CD C 43.174 0.300 1 41 30 12 ARG N N 122.939 0.300 1 42 31 13 ASP H H 8.452 0.030 1 43 31 13 ASP HA H 4.644 0.030 1 44 31 13 ASP HB2 H 2.630 0.030 2 45 31 13 ASP HB3 H 2.796 0.030 2 46 31 13 ASP CA C 54.500 0.300 1 47 31 13 ASP CB C 41.060 0.300 1 48 31 13 ASP N N 121.764 0.300 1 49 32 14 THR H H 8.191 0.030 1 50 32 14 THR HA H 4.667 0.030 1 51 32 14 THR HB H 4.634 0.030 1 52 32 14 THR HG2 H 1.051 0.030 1 53 32 14 THR CA C 60.634 0.300 1 54 32 14 THR CB C 68.654 0.300 1 55 32 14 THR CG2 C 20.924 0.300 1 56 32 14 THR N N 113.414 0.300 1 57 33 15 MET H H 8.097 0.030 1 58 33 15 MET HA H 3.684 0.030 1 59 33 15 MET HB2 H 1.772 0.030 2 60 33 15 MET HB3 H 1.235 0.030 2 61 33 15 MET HG2 H 0.764 0.030 2 62 33 15 MET HG3 H 1.158 0.030 2 63 33 15 MET HE H 1.435 0.030 1 64 33 15 MET CA C 60.227 0.300 1 65 33 15 MET CB C 32.707 0.300 1 66 33 15 MET CG C 30.725 0.300 1 67 33 15 MET CE C 16.398 0.300 1 68 33 15 MET N N 124.195 0.300 1 69 34 16 PHE H H 8.513 0.030 1 70 34 16 PHE HA H 4.957 0.030 1 71 34 16 PHE HB2 H 2.696 0.030 2 72 34 16 PHE HB3 H 3.510 0.030 2 73 34 16 PHE HD1 H 7.206 0.030 1 74 34 16 PHE HD2 H 7.206 0.030 1 75 34 16 PHE HE1 H 7.296 0.030 1 76 34 16 PHE HE2 H 7.296 0.030 1 77 34 16 PHE HZ H 7.180 0.030 1 78 34 16 PHE CA C 57.724 0.300 1 79 34 16 PHE CB C 38.964 0.300 1 80 34 16 PHE CD1 C 131.116 0.300 1 81 34 16 PHE CD2 C 131.116 0.300 1 82 34 16 PHE CE1 C 131.127 0.300 1 83 34 16 PHE CE2 C 131.127 0.300 1 84 34 16 PHE CZ C 129.719 0.300 1 85 34 16 PHE N N 110.593 0.300 1 86 35 17 THR H H 7.400 0.030 1 87 35 17 THR HA H 4.388 0.030 1 88 35 17 THR HB H 4.576 0.030 1 89 35 17 THR HG2 H 0.771 0.030 1 90 35 17 THR CA C 61.096 0.300 1 91 35 17 THR CB C 69.581 0.300 1 92 35 17 THR CG2 C 22.194 0.300 1 93 35 17 THR N N 104.921 0.300 1 94 36 18 LYS H H 7.961 0.030 1 95 36 18 LYS HA H 4.941 0.030 1 96 36 18 LYS HB2 H 1.770 0.030 2 97 36 18 LYS HB3 H 2.045 0.030 2 98 36 18 LYS HG2 H 1.374 0.030 2 99 36 18 LYS HG3 H 0.939 0.030 2 100 36 18 LYS HD2 H 1.607 0.030 2 101 36 18 LYS HD3 H 1.496 0.030 2 102 36 18 LYS HE2 H 2.800 0.030 2 103 36 18 LYS HE3 H 2.277 0.030 2 104 36 18 LYS CA C 60.788 0.300 1 105 36 18 LYS CB C 33.862 0.300 1 106 36 18 LYS CG C 25.353 0.300 1 107 36 18 LYS CD C 30.095 0.300 1 108 36 18 LYS CE C 41.639 0.300 1 109 36 18 LYS N N 122.395 0.300 1 110 37 19 ILE H H 10.111 0.030 1 111 37 19 ILE HA H 4.168 0.030 1 112 37 19 ILE HB H 1.881 0.030 1 113 37 19 ILE HG12 H 1.705 0.030 2 114 37 19 ILE HG13 H 0.501 0.030 2 115 37 19 ILE HG2 H 0.647 0.030 1 116 37 19 ILE HD1 H 0.690 0.030 1 117 37 19 ILE CA C 61.757 0.300 1 118 37 19 ILE CB C 40.566 0.300 1 119 37 19 ILE CG1 C 28.107 0.300 1 120 37 19 ILE CG2 C 18.346 0.300 1 121 37 19 ILE CD1 C 15.805 0.300 1 122 37 19 ILE N N 133.642 0.300 1 123 38 20 PHE H H 9.256 0.030 1 124 38 20 PHE HA H 4.588 0.030 1 125 38 20 PHE HB2 H 2.800 0.030 2 126 38 20 PHE HB3 H 2.650 0.030 2 127 38 20 PHE HD1 H 6.691 0.030 3 128 38 20 PHE HD2 H 6.547 0.030 3 129 38 20 PHE HE1 H 7.195 0.030 1 130 38 20 PHE HE2 H 7.195 0.030 1 131 38 20 PHE HZ H 5.603 0.030 1 132 38 20 PHE CA C 57.604 0.300 1 133 38 20 PHE CB C 41.042 0.300 1 134 38 20 PHE CD1 C 131.445 0.300 1 135 38 20 PHE CD2 C 131.445 0.300 1 136 38 20 PHE CE1 C 130.783 0.300 1 137 38 20 PHE CZ C 127.207 0.300 1 138 38 20 PHE N N 127.338 0.300 1 139 39 21 VAL H H 7.561 0.030 1 140 39 21 VAL HA H 4.303 0.030 1 141 39 21 VAL HB H 1.417 0.030 1 142 39 21 VAL HG1 H 0.631 0.030 1 143 39 21 VAL HG2 H 0.535 0.030 1 144 39 21 VAL CA C 59.395 0.300 1 145 39 21 VAL CB C 31.755 0.300 1 146 39 21 VAL CG1 C 21.480 0.300 2 147 39 21 VAL CG2 C 21.296 0.300 2 148 39 21 VAL N N 127.313 0.300 1 149 40 22 GLY H H 8.787 0.030 1 150 40 22 GLY HA2 H 3.551 0.030 2 151 40 22 GLY HA3 H 4.042 0.030 2 152 40 22 GLY CA C 43.038 0.300 1 153 40 22 GLY N N 112.562 0.300 1 154 41 23 GLY H H 8.204 0.030 1 155 41 23 GLY HA2 H 3.933 0.030 2 156 41 23 GLY HA3 H 3.793 0.030 2 157 41 23 GLY CA C 46.846 0.300 1 158 41 23 GLY N N 106.452 0.300 1 159 42 24 LEU H H 7.540 0.030 1 160 42 24 LEU HA H 4.258 0.030 1 161 42 24 LEU HB2 H 1.091 0.030 2 162 42 24 LEU HB3 H 0.898 0.030 2 163 42 24 LEU HG H 1.203 0.030 1 164 42 24 LEU HD1 H 0.408 0.030 1 165 42 24 LEU HD2 H 0.600 0.030 1 166 42 24 LEU CA C 52.025 0.300 1 167 42 24 LEU CB C 41.521 0.300 1 168 42 24 LEU CG C 26.172 0.300 1 169 42 24 LEU CD1 C 25.938 0.300 2 170 42 24 LEU CD2 C 22.897 0.300 2 171 42 24 LEU N N 117.215 0.300 1 172 43 25 PRO HA H 4.865 0.030 1 173 43 25 PRO HB2 H 1.590 0.030 2 174 43 25 PRO HB3 H 2.015 0.030 2 175 43 25 PRO HG2 H 2.140 0.030 2 176 43 25 PRO HG3 H 1.791 0.030 2 177 43 25 PRO HD2 H 3.780 0.030 1 178 43 25 PRO HD3 H 3.780 0.030 1 179 43 25 PRO CA C 62.698 0.300 1 180 43 25 PRO CB C 31.051 0.300 1 181 43 25 PRO CG C 27.939 0.300 1 182 43 25 PRO CD C 49.824 0.300 1 183 44 26 TYR H H 8.202 0.030 1 184 44 26 TYR HA H 4.199 0.030 1 185 44 26 TYR HB2 H 3.304 0.030 2 186 44 26 TYR HB3 H 2.839 0.030 2 187 44 26 TYR HD1 H 6.919 0.030 1 188 44 26 TYR HD2 H 6.919 0.030 1 189 44 26 TYR HE1 H 6.172 0.030 1 190 44 26 TYR HE2 H 6.172 0.030 1 191 44 26 TYR CA C 60.579 0.300 1 192 44 26 TYR CB C 36.877 0.300 1 193 44 26 TYR CD1 C 131.934 0.300 1 194 44 26 TYR CD2 C 131.934 0.300 1 195 44 26 TYR CE1 C 117.280 0.300 1 196 44 26 TYR CE2 C 117.280 0.300 1 197 44 26 TYR N N 121.645 0.300 1 198 45 27 HIS H H 7.351 0.030 1 199 45 27 HIS HA H 4.783 0.030 1 200 45 27 HIS HB2 H 3.389 0.030 2 201 45 27 HIS HB3 H 2.965 0.030 2 202 45 27 HIS HD2 H 6.991 0.030 1 203 45 27 HIS HE1 H 7.885 0.030 1 204 45 27 HIS CA C 55.541 0.300 1 205 45 27 HIS CB C 30.405 0.300 1 206 45 27 HIS CD2 C 118.616 0.300 1 207 45 27 HIS CE1 C 139.347 0.300 1 208 45 27 HIS N N 110.926 0.300 1 209 46 28 THR H H 7.206 0.030 1 210 46 28 THR HA H 3.977 0.030 1 211 46 28 THR HB H 3.674 0.030 1 212 46 28 THR HG2 H 1.111 0.030 1 213 46 28 THR CA C 65.955 0.300 1 214 46 28 THR CB C 67.580 0.300 1 215 46 28 THR CG2 C 22.785 0.300 1 216 46 28 THR N N 123.565 0.300 1 217 47 29 SER H H 8.428 0.030 1 218 47 29 SER HA H 4.801 0.030 1 219 47 29 SER HB2 H 4.419 0.030 2 220 47 29 SER HB3 H 3.974 0.030 2 221 47 29 SER CA C 55.550 0.300 1 222 47 29 SER CB C 67.482 0.300 1 223 47 29 SER N N 123.912 0.300 1 224 48 30 ASP H H 8.703 0.030 1 225 48 30 ASP HA H 4.030 0.030 1 226 48 30 ASP HB2 H 2.714 0.030 2 227 48 30 ASP HB3 H 2.964 0.030 2 228 48 30 ASP CA C 57.913 0.300 1 229 48 30 ASP CB C 39.902 0.300 1 230 48 30 ASP N N 119.597 0.300 1 231 49 31 LYS H H 7.948 0.030 1 232 49 31 LYS HA H 4.130 0.030 1 233 49 31 LYS HB2 H 1.775 0.030 2 234 49 31 LYS HB3 H 1.876 0.030 2 235 49 31 LYS HG2 H 1.431 0.030 2 236 49 31 LYS HG3 H 1.331 0.030 2 237 49 31 LYS CA C 59.232 0.300 1 238 49 31 LYS CB C 32.840 0.300 1 239 49 31 LYS CG C 24.418 0.300 1 240 49 31 LYS N N 118.421 0.300 1 241 50 32 THR H H 7.892 0.030 1 242 50 32 THR HA H 4.138 0.030 1 243 50 32 THR HB H 4.438 0.030 1 244 50 32 THR HG2 H 1.236 0.030 1 245 50 32 THR CA C 65.847 0.300 1 246 50 32 THR CB C 67.411 0.300 1 247 50 32 THR CG2 C 22.666 0.300 1 248 50 32 THR N N 115.655 0.300 1 249 51 33 LEU H H 8.304 0.030 1 250 51 33 LEU HA H 4.082 0.030 1 251 51 33 LEU HB2 H 1.235 0.030 2 252 51 33 LEU HB3 H 1.933 0.030 2 253 51 33 LEU HG H 0.909 0.030 1 254 51 33 LEU HD1 H 0.496 0.030 1 255 51 33 LEU CA C 58.269 0.300 1 256 51 33 LEU CB C 42.310 0.300 1 257 51 33 LEU CG C 24.662 0.300 1 258 51 33 LEU CD1 C 26.157 0.300 1 259 51 33 LEU CD2 C 26.157 0.300 1 260 51 33 LEU N N 124.322 0.300 1 261 52 34 HIS H H 8.538 0.030 1 262 52 34 HIS HA H 3.714 0.030 1 263 52 34 HIS HB2 H 3.503 0.030 1 264 52 34 HIS HB3 H 3.503 0.030 1 265 52 34 HIS HD2 H 7.122 0.030 1 266 52 34 HIS HE1 H 8.204 0.030 1 267 52 34 HIS CA C 60.529 0.300 1 268 52 34 HIS CB C 29.607 0.300 1 269 52 34 HIS CD2 C 121.287 0.300 1 270 52 34 HIS CE1 C 137.973 0.300 1 271 52 34 HIS N N 118.505 0.300 1 272 53 35 GLU H H 8.549 0.030 1 273 53 35 GLU HA H 4.042 0.030 1 274 53 35 GLU HB2 H 2.236 0.030 2 275 53 35 GLU HB3 H 2.029 0.030 2 276 53 35 GLU HG2 H 2.636 0.030 2 277 53 35 GLU HG3 H 2.298 0.030 2 278 53 35 GLU CA C 59.028 0.300 1 279 53 35 GLU CB C 29.520 0.300 1 280 53 35 GLU CG C 36.989 0.300 1 281 53 35 GLU N N 115.682 0.300 1 282 54 36 TYR H H 7.798 0.030 1 283 54 36 TYR HA H 4.051 0.030 1 284 54 36 TYR HB2 H 3.181 0.030 2 285 54 36 TYR HB3 H 2.897 0.030 2 286 54 36 TYR HD1 H 6.327 0.030 1 287 54 36 TYR HD2 H 6.327 0.030 1 288 54 36 TYR HE1 H 6.428 0.030 1 289 54 36 TYR HE2 H 6.428 0.030 1 290 54 36 TYR CA C 62.559 0.300 1 291 54 36 TYR CB C 37.764 0.300 1 292 54 36 TYR CD1 C 132.636 0.300 1 293 54 36 TYR CD2 C 132.636 0.300 1 294 54 36 TYR CE1 C 117.340 0.300 1 295 54 36 TYR CE2 C 117.340 0.300 1 296 54 36 TYR N N 117.598 0.300 1 297 55 37 PHE H H 7.743 0.030 1 298 55 37 PHE HA H 4.282 0.030 1 299 55 37 PHE HB2 H 2.855 0.030 2 300 55 37 PHE HB3 H 3.217 0.030 2 301 55 37 PHE HD1 H 7.743 0.030 1 302 55 37 PHE HD2 H 7.743 0.030 1 303 55 37 PHE HE1 H 7.261 0.030 1 304 55 37 PHE HE2 H 7.261 0.030 1 305 55 37 PHE HZ H 7.130 0.030 1 306 55 37 PHE CA C 61.823 0.300 1 307 55 37 PHE CB C 40.054 0.300 1 308 55 37 PHE CD1 C 132.267 0.300 1 309 55 37 PHE CD2 C 132.267 0.300 1 310 55 37 PHE CE1 C 131.346 0.300 1 311 55 37 PHE CE2 C 131.346 0.300 1 312 55 37 PHE CZ C 129.662 0.300 1 313 55 37 PHE N N 113.354 0.300 1 314 56 38 GLU H H 8.405 0.030 1 315 56 38 GLU HA H 4.390 0.030 1 316 56 38 GLU HB2 H 2.027 0.030 2 317 56 38 GLU HB3 H 2.119 0.030 2 318 56 38 GLU HG2 H 2.576 0.030 2 319 56 38 GLU HG3 H 2.376 0.030 2 320 56 38 GLU CA C 57.896 0.300 1 321 56 38 GLU CB C 28.612 0.300 1 322 56 38 GLU CG C 36.056 0.300 1 323 56 38 GLU N N 121.209 0.300 1 324 57 39 GLN H H 6.668 0.030 1 325 57 39 GLN HA H 4.050 0.030 1 326 57 39 GLN HB2 H 1.527 0.030 2 327 57 39 GLN HB3 H 1.571 0.030 2 328 57 39 GLN HG2 H 0.027 0.030 2 329 57 39 GLN HG3 H 1.451 0.030 2 330 57 39 GLN HE21 H 6.727 0.030 2 331 57 39 GLN HE22 H 6.008 0.030 2 332 57 39 GLN CA C 56.671 0.300 1 333 57 39 GLN CB C 28.295 0.300 1 334 57 39 GLN CG C 30.836 0.300 1 335 57 39 GLN N N 114.063 0.300 1 336 57 39 GLN NE2 N 112.326 0.300 1 337 58 40 PHE H H 7.607 0.030 1 338 58 40 PHE HA H 4.689 0.030 1 339 58 40 PHE HB2 H 2.858 0.030 2 340 58 40 PHE HB3 H 3.641 0.030 2 341 58 40 PHE HD1 H 7.339 0.030 1 342 58 40 PHE HD2 H 7.339 0.030 1 343 58 40 PHE HE1 H 6.928 0.030 1 344 58 40 PHE HE2 H 6.928 0.030 1 345 58 40 PHE HZ H 7.247 0.030 1 346 58 40 PHE CA C 58.387 0.300 1 347 58 40 PHE CB C 39.955 0.300 1 348 58 40 PHE CD1 C 131.605 0.300 1 349 58 40 PHE CD2 C 131.605 0.300 1 350 58 40 PHE CE1 C 131.956 0.300 1 351 58 40 PHE CE2 C 131.956 0.300 1 352 58 40 PHE CZ C 130.598 0.300 1 353 58 40 PHE N N 117.611 0.300 1 354 59 41 GLY H H 7.293 0.030 1 355 59 41 GLY HA2 H 3.809 0.030 2 356 59 41 GLY HA3 H 4.582 0.030 2 357 59 41 GLY CA C 44.076 0.300 1 358 59 41 GLY N N 105.687 0.300 1 359 60 42 ASP H H 8.228 0.030 1 360 60 42 ASP HA H 4.689 0.030 1 361 60 42 ASP HB2 H 2.514 0.030 2 362 60 42 ASP HB3 H 2.578 0.030 2 363 60 42 ASP CA C 54.553 0.300 1 364 60 42 ASP CB C 41.498 0.300 1 365 60 42 ASP N N 116.955 0.300 1 366 61 43 ILE H H 8.865 0.030 1 367 61 43 ILE HA H 4.077 0.030 1 368 61 43 ILE HB H 1.500 0.030 1 369 61 43 ILE HG12 H 0.894 0.030 2 370 61 43 ILE HG13 H 1.498 0.030 2 371 61 43 ILE HG2 H 0.588 0.030 1 372 61 43 ILE HD1 H 0.277 0.030 1 373 61 43 ILE CA C 61.273 0.300 1 374 61 43 ILE CB C 41.194 0.300 1 375 61 43 ILE CG1 C 27.189 0.300 1 376 61 43 ILE CG2 C 18.282 0.300 1 377 61 43 ILE CD1 C 14.179 0.300 1 378 61 43 ILE N N 124.051 0.300 1 379 62 44 GLU H H 9.152 0.030 1 380 62 44 GLU HA H 4.374 0.030 1 381 62 44 GLU HB2 H 1.679 0.030 2 382 62 44 GLU HB3 H 1.786 0.030 2 383 62 44 GLU HG2 H 2.081 0.030 1 384 62 44 GLU HG3 H 2.081 0.030 1 385 62 44 GLU CA C 57.596 0.300 1 386 62 44 GLU CB C 30.584 0.300 1 387 62 44 GLU CG C 35.423 0.300 1 388 62 44 GLU N N 128.135 0.300 1 389 63 45 GLU H H 7.576 0.030 1 390 63 45 GLU HA H 4.504 0.030 1 391 63 45 GLU HB2 H 2.095 0.030 2 392 63 45 GLU HB3 H 1.956 0.030 2 393 63 45 GLU HG2 H 1.972 0.030 2 394 63 45 GLU HG3 H 2.341 0.030 2 395 63 45 GLU CA C 55.694 0.300 1 396 63 45 GLU CB C 33.563 0.300 1 397 63 45 GLU CG C 36.972 0.300 1 398 63 45 GLU N N 118.510 0.300 1 399 64 46 ALA H H 8.980 0.030 1 400 64 46 ALA HA H 5.238 0.030 1 401 64 46 ALA HB H 1.307 0.030 1 402 64 46 ALA CA C 51.625 0.300 1 403 64 46 ALA CB C 20.550 0.300 1 404 64 46 ALA N N 130.550 0.300 1 405 65 47 VAL H H 8.855 0.030 1 406 65 47 VAL HA H 4.721 0.030 1 407 65 47 VAL HB H 1.903 0.030 1 408 65 47 VAL HG1 H 0.918 0.030 1 409 65 47 VAL CA C 58.616 0.300 1 410 65 47 VAL CB C 36.188 0.300 1 411 65 47 VAL CG1 C 20.082 0.300 2 412 65 47 VAL CG2 C 20.111 0.300 2 413 65 47 VAL N N 119.837 0.300 1 414 66 48 VAL H H 8.439 0.030 1 415 66 48 VAL HA H 3.709 0.030 1 416 66 48 VAL HB H 1.823 0.030 1 417 66 48 VAL HG1 H 0.676 0.030 1 418 66 48 VAL HG2 H 0.545 0.030 1 419 66 48 VAL CA C 62.116 0.300 1 420 66 48 VAL CB C 32.923 0.300 1 421 66 48 VAL CG1 C 20.739 0.300 2 422 66 48 VAL CG2 C 22.058 0.300 2 423 66 48 VAL N N 125.138 0.300 1 424 67 49 ILE H H 8.211 0.030 1 425 67 49 ILE HA H 4.091 0.030 1 426 67 49 ILE HB H 0.883 0.030 1 427 67 49 ILE HG12 H 1.337 0.030 1 428 67 49 ILE HG13 H 1.337 0.030 1 429 67 49 ILE HG2 H 0.892 0.030 1 430 67 49 ILE HD1 H 0.756 0.030 1 431 67 49 ILE CA C 58.579 0.300 1 432 67 49 ILE CB C 33.793 0.300 1 433 67 49 ILE CG1 C 27.137 0.300 1 434 67 49 ILE CG2 C 17.237 0.300 1 435 67 49 ILE CD1 C 8.820 0.300 1 436 67 49 ILE N N 129.288 0.300 1 437 68 50 THR H H 7.984 0.030 1 438 68 50 THR HA H 4.769 0.030 1 439 68 50 THR HB H 3.640 0.030 1 440 68 50 THR HG2 H 0.948 0.030 1 441 68 50 THR CA C 58.885 0.300 1 442 68 50 THR CB C 71.909 0.300 1 443 68 50 THR CG2 C 21.226 0.300 1 444 68 50 THR N N 116.144 0.300 1 445 69 51 ASP H H 8.593 0.030 1 446 69 51 ASP HA H 4.577 0.030 1 447 69 51 ASP HB2 H 3.090 0.030 2 448 69 51 ASP HB3 H 2.454 0.030 2 449 69 51 ASP CA C 53.804 0.300 1 450 69 51 ASP CB C 42.669 0.300 1 451 69 51 ASP N N 122.240 0.300 1 452 70 52 ARG H H 9.037 0.030 1 453 70 52 ARG HA H 4.036 0.030 1 454 70 52 ARG HB2 H 1.821 0.030 1 455 70 52 ARG HB3 H 1.821 0.030 1 456 70 52 ARG HG2 H 1.672 0.030 1 457 70 52 ARG HG3 H 1.672 0.030 1 458 70 52 ARG HD2 H 3.181 0.030 1 459 70 52 ARG HD3 H 3.181 0.030 1 460 70 52 ARG CA C 58.290 0.300 1 461 70 52 ARG CB C 29.911 0.300 1 462 70 52 ARG CG C 27.043 0.300 1 463 70 52 ARG CD C 43.138 0.300 1 464 70 52 ARG N N 126.575 0.300 1 465 71 53 ASN H H 8.828 0.030 1 466 71 53 ASN HA H 4.711 0.030 1 467 71 53 ASN HB2 H 2.975 0.030 2 468 71 53 ASN HB3 H 2.824 0.030 2 469 71 53 ASN HD21 H 7.050 0.030 2 470 71 53 ASN HD22 H 7.940 0.030 2 471 71 53 ASN CA C 55.195 0.300 1 472 71 53 ASN CB C 39.055 0.300 1 473 71 53 ASN N N 115.564 0.300 1 474 71 53 ASN ND2 N 114.648 0.300 1 475 72 54 THR H H 8.103 0.030 1 476 72 54 THR HA H 4.347 0.030 1 477 72 54 THR HB H 4.304 0.030 1 478 72 54 THR HG2 H 1.152 0.030 1 479 72 54 THR CA C 61.670 0.300 1 480 72 54 THR CB C 70.687 0.300 1 481 72 54 THR CG2 C 21.058 0.300 1 482 72 54 THR N N 108.325 0.300 1 483 73 55 GLN H H 8.313 0.030 1 484 73 55 GLN HA H 3.947 0.030 1 485 73 55 GLN HB2 H 2.359 0.030 1 486 73 55 GLN HB3 H 2.359 0.030 1 487 73 55 GLN HG2 H 2.265 0.030 1 488 73 55 GLN HG3 H 2.265 0.030 1 489 73 55 GLN HE21 H 7.430 0.030 2 490 73 55 GLN HE22 H 6.761 0.030 2 491 73 55 GLN CA C 57.417 0.300 1 492 73 55 GLN CB C 25.979 0.300 1 493 73 55 GLN CG C 34.263 0.300 1 494 73 55 GLN N N 114.676 0.300 1 495 73 55 GLN NE2 N 113.007 0.300 1 496 74 56 LYS H H 7.650 0.030 1 497 74 56 LYS HA H 4.357 0.030 1 498 74 56 LYS HB2 H 1.763 0.030 2 499 74 56 LYS HB3 H 1.563 0.030 2 500 74 56 LYS HG2 H 1.367 0.030 1 501 74 56 LYS HG3 H 1.367 0.030 1 502 74 56 LYS HD2 H 1.539 0.030 1 503 74 56 LYS HD3 H 1.539 0.030 1 504 74 56 LYS HE2 H 2.808 0.030 2 505 74 56 LYS HE3 H 2.736 0.030 2 506 74 56 LYS CA C 55.305 0.300 1 507 74 56 LYS CB C 33.548 0.300 1 508 74 56 LYS CG C 24.763 0.300 1 509 74 56 LYS CD C 28.754 0.300 1 510 74 56 LYS CE C 38.686 0.300 1 511 74 56 LYS N N 118.157 0.300 1 512 75 57 SER H H 8.739 0.030 1 513 75 57 SER HA H 4.144 0.030 1 514 75 57 SER HB2 H 4.174 0.030 2 515 75 57 SER HB3 H 4.045 0.030 2 516 75 57 SER CA C 58.221 0.300 1 517 75 57 SER CB C 64.420 0.300 1 518 75 57 SER N N 116.619 0.300 1 519 76 58 ARG H H 9.102 0.030 1 520 76 58 ARG HA H 4.534 0.030 1 521 76 58 ARG HB2 H 1.403 0.030 2 522 76 58 ARG HB3 H 2.358 0.030 2 523 76 58 ARG HG2 H 1.582 0.030 2 524 76 58 ARG HG3 H 1.682 0.030 2 525 76 58 ARG HD2 H 3.359 0.030 2 526 76 58 ARG HD3 H 3.160 0.030 2 527 76 58 ARG HE H 7.278 0.030 1 528 76 58 ARG CA C 55.895 0.300 1 529 76 58 ARG CB C 30.879 0.300 1 530 76 58 ARG CG C 27.747 0.300 1 531 76 58 ARG CD C 43.226 0.300 1 532 76 58 ARG N N 123.319 0.300 1 533 77 59 GLY H H 9.776 0.030 1 534 77 59 GLY HA2 H 4.259 0.030 2 535 77 59 GLY HA3 H 3.200 0.030 2 536 77 59 GLY CA C 45.538 0.300 1 537 77 59 GLY N N 108.200 0.300 1 538 78 60 TYR H H 7.073 0.030 1 539 78 60 TYR HA H 4.908 0.030 1 540 78 60 TYR HB2 H 2.469 0.030 2 541 78 60 TYR HB3 H 2.071 0.030 2 542 78 60 TYR HD1 H 6.572 0.030 1 543 78 60 TYR HD2 H 6.572 0.030 1 544 78 60 TYR CA C 54.699 0.300 1 545 78 60 TYR CB C 40.733 0.300 1 546 78 60 TYR CD1 C 131.470 0.300 1 547 78 60 TYR CD2 C 131.470 0.300 1 548 78 60 TYR N N 111.550 0.300 1 549 79 61 GLY H H 8.706 0.030 1 550 79 61 GLY HA2 H 3.772 0.030 2 551 79 61 GLY HA3 H 3.883 0.030 2 552 79 61 GLY CA C 44.846 0.300 1 553 79 61 GLY N N 106.821 0.300 1 554 80 62 PHE H H 8.383 0.030 1 555 80 62 PHE HA H 5.522 0.030 1 556 80 62 PHE HB2 H 2.762 0.030 2 557 80 62 PHE HB3 H 2.151 0.030 2 558 80 62 PHE HD1 H 6.582 0.030 1 559 80 62 PHE HD2 H 6.582 0.030 1 560 80 62 PHE HE1 H 7.191 0.030 1 561 80 62 PHE HE2 H 7.191 0.030 1 562 80 62 PHE HZ H 7.239 0.030 1 563 80 62 PHE CA C 55.792 0.300 1 564 80 62 PHE CB C 44.188 0.300 1 565 80 62 PHE CD1 C 131.025 0.300 1 566 80 62 PHE CD2 C 131.025 0.300 1 567 80 62 PHE CE1 C 130.710 0.300 1 568 80 62 PHE CE2 C 130.710 0.300 1 569 80 62 PHE CZ C 128.380 0.300 1 570 80 62 PHE N N 112.553 0.300 1 571 81 63 VAL H H 8.782 0.030 1 572 81 63 VAL HA H 4.792 0.030 1 573 81 63 VAL HB H 1.067 0.030 1 574 81 63 VAL HG1 H 0.238 0.030 1 575 81 63 VAL HG2 H 0.516 0.030 1 576 81 63 VAL CA C 60.300 0.300 1 577 81 63 VAL CB C 35.198 0.300 1 578 81 63 VAL CG1 C 20.943 0.300 2 579 81 63 VAL CG2 C 21.523 0.300 2 580 81 63 VAL N N 120.960 0.300 1 581 82 64 THR H H 9.572 0.030 1 582 82 64 THR HA H 5.221 0.030 1 583 82 64 THR HB H 3.895 0.030 1 584 82 64 THR HG2 H 1.136 0.030 1 585 82 64 THR CA C 61.431 0.300 1 586 82 64 THR CB C 69.309 0.300 1 587 82 64 THR CG2 C 20.903 0.300 1 588 82 64 THR N N 124.905 0.300 1 589 83 65 MET H H 8.412 0.030 1 590 83 65 MET HA H 5.067 0.030 1 591 83 65 MET HB2 H 2.223 0.030 2 592 83 65 MET HB3 H 2.543 0.030 2 593 83 65 MET HG2 H 1.966 0.030 2 594 83 65 MET HG3 H 2.539 0.030 2 595 83 65 MET HE H 1.903 0.030 1 596 83 65 MET CA C 52.541 0.300 1 597 83 65 MET CB C 32.171 0.300 1 598 83 65 MET CG C 31.564 0.300 1 599 83 65 MET CE C 16.653 0.300 1 600 83 65 MET N N 125.053 0.300 1 601 84 66 LYS H H 8.341 0.030 1 602 84 66 LYS HA H 4.076 0.030 1 603 84 66 LYS HB2 H 1.708 0.030 2 604 84 66 LYS HB3 H 1.874 0.030 2 605 84 66 LYS HG2 H 1.337 0.030 1 606 84 66 LYS HG3 H 1.337 0.030 1 607 84 66 LYS HD2 H 1.683 0.030 1 608 84 66 LYS HD3 H 1.683 0.030 1 609 84 66 LYS HE2 H 2.910 0.030 1 610 84 66 LYS HE3 H 2.910 0.030 1 611 84 66 LYS CA C 58.854 0.300 1 612 84 66 LYS CB C 32.957 0.300 1 613 84 66 LYS CG C 25.943 0.300 1 614 84 66 LYS CD C 29.095 0.300 1 615 84 66 LYS CE C 41.817 0.300 1 616 84 66 LYS N N 117.326 0.300 1 617 85 67 ASP H H 7.720 0.030 1 618 85 67 ASP HB2 H 2.713 0.030 2 619 85 67 ASP HB3 H 2.971 0.030 2 620 85 67 ASP CB C 43.832 0.300 1 621 85 67 ASP N N 111.900 0.300 1 622 86 68 ARG H H 8.758 0.030 1 623 86 68 ARG HA H 4.033 0.030 1 624 86 68 ARG HB2 H 1.822 0.030 2 625 86 68 ARG HB3 H 1.887 0.030 2 626 86 68 ARG HG2 H 1.799 0.030 2 627 86 68 ARG HG3 H 1.614 0.030 2 628 86 68 ARG HD2 H 2.953 0.030 2 629 86 68 ARG HD3 H 3.022 0.030 2 630 86 68 ARG CA C 57.908 0.300 1 631 86 68 ARG CB C 30.299 0.300 1 632 86 68 ARG CG C 26.557 0.300 1 633 86 68 ARG CD C 43.732 0.300 1 634 86 68 ARG N N 121.565 0.300 1 635 87 69 ALA H H 8.703 0.030 1 636 87 69 ALA HA H 4.213 0.030 1 637 87 69 ALA HB H 1.494 0.030 1 638 87 69 ALA CA C 55.271 0.300 1 639 87 69 ALA CB C 17.808 0.300 1 640 87 69 ALA N N 123.406 0.300 1 641 88 70 SER H H 8.351 0.030 1 642 88 70 SER HA H 4.312 0.030 1 643 88 70 SER HB2 H 4.038 0.030 2 644 88 70 SER HB3 H 3.834 0.030 2 645 88 70 SER CA C 61.919 0.300 1 646 88 70 SER CB C 62.803 0.300 1 647 88 70 SER N N 115.069 0.300 1 648 89 71 ALA H H 7.546 0.030 1 649 89 71 ALA HA H 4.084 0.030 1 650 89 71 ALA HB H 1.566 0.030 1 651 89 71 ALA CA C 55.443 0.300 1 652 89 71 ALA CB C 18.405 0.300 1 653 89 71 ALA N N 123.968 0.300 1 654 90 72 GLU H H 8.546 0.030 1 655 90 72 GLU HA H 4.041 0.030 1 656 90 72 GLU HB2 H 2.212 0.030 2 657 90 72 GLU HB3 H 2.067 0.030 2 658 90 72 GLU HG2 H 2.547 0.030 2 659 90 72 GLU HG3 H 2.220 0.030 2 660 90 72 GLU CA C 59.559 0.300 1 661 90 72 GLU CB C 29.139 0.300 1 662 90 72 GLU CG C 36.679 0.300 1 663 90 72 GLU N N 119.304 0.300 1 664 91 73 ARG H H 7.866 0.030 1 665 91 73 ARG HA H 3.948 0.030 1 666 91 73 ARG HB2 H 2.340 0.030 2 667 91 73 ARG HB3 H 2.020 0.030 2 668 91 73 ARG HG2 H 1.680 0.030 2 669 91 73 ARG HG3 H 2.070 0.030 2 670 91 73 ARG HD2 H 3.394 0.030 2 671 91 73 ARG HD3 H 3.572 0.030 2 672 91 73 ARG HE H 7.659 0.030 1 673 91 73 ARG CA C 60.137 0.300 1 674 91 73 ARG CB C 31.103 0.300 1 675 91 73 ARG CG C 29.269 0.300 1 676 91 73 ARG CD C 43.968 0.300 1 677 91 73 ARG N N 118.703 0.300 1 678 91 73 ARG NE N 89.800 0.300 1 679 92 74 ALA H H 7.900 0.030 1 680 92 74 ALA HA H 1.887 0.030 1 681 92 74 ALA HB H 1.388 0.030 1 682 92 74 ALA CA C 53.010 0.300 1 683 92 74 ALA CB C 19.918 0.300 1 684 92 74 ALA N N 120.990 0.300 1 685 93 75 CYS H H 7.144 0.030 1 686 93 75 CYS HA H 4.231 0.030 1 687 93 75 CYS HB2 H 3.029 0.030 2 688 93 75 CYS HB3 H 2.787 0.030 2 689 93 75 CYS CA C 59.542 0.300 1 690 93 75 CYS CB C 28.588 0.300 1 691 93 75 CYS N N 110.669 0.300 1 692 94 76 LYS H H 6.983 0.030 1 693 94 76 LYS HA H 3.855 0.030 1 694 94 76 LYS HB2 H 1.872 0.030 2 695 94 76 LYS HB3 H 1.796 0.030 2 696 94 76 LYS HG2 H 1.524 0.030 1 697 94 76 LYS HG3 H 1.524 0.030 1 698 94 76 LYS HD2 H 1.735 0.030 2 699 94 76 LYS HD3 H 1.700 0.030 2 700 94 76 LYS HE2 H 2.982 0.030 2 701 94 76 LYS CA C 59.337 0.300 1 702 94 76 LYS CB C 32.164 0.300 1 703 94 76 LYS CG C 24.461 0.300 1 704 94 76 LYS CD C 28.804 0.300 1 705 94 76 LYS CE C 41.948 0.300 1 706 94 76 LYS N N 121.679 0.300 1 707 95 77 ASP H H 7.835 0.030 1 708 95 77 ASP HA H 5.107 0.030 1 709 95 77 ASP HB2 H 2.797 0.030 2 710 95 77 ASP HB3 H 2.457 0.030 2 711 95 77 ASP CA C 49.301 0.300 1 712 95 77 ASP CB C 40.653 0.300 1 713 95 77 ASP N N 116.555 0.300 1 714 96 78 PRO HA H 4.639 0.030 1 715 96 78 PRO HB2 H 2.478 0.030 2 716 96 78 PRO HB3 H 2.126 0.030 2 717 96 78 PRO HG2 H 2.063 0.030 1 718 96 78 PRO HG3 H 2.063 0.030 1 719 96 78 PRO HD2 H 4.102 0.030 2 720 96 78 PRO HD3 H 3.969 0.030 2 721 96 78 PRO CA C 63.197 0.300 1 722 96 78 PRO CB C 32.954 0.300 1 723 96 78 PRO CG C 26.218 0.300 1 724 96 78 PRO CD C 50.792 0.300 1 725 97 79 ASN H H 8.136 0.030 1 726 97 79 ASN HA H 5.872 0.030 1 727 97 79 ASN HB2 H 2.749 0.030 2 728 97 79 ASN HB3 H 2.407 0.030 2 729 97 79 ASN HD21 H 8.053 0.030 2 730 97 79 ASN HD22 H 7.112 0.030 2 731 97 79 ASN CA C 51.092 0.300 1 732 97 79 ASN CB C 41.700 0.300 1 733 97 79 ASN N N 116.416 0.300 1 734 97 79 ASN ND2 N 113.429 0.300 1 735 98 80 PRO HA H 4.407 0.030 1 736 98 80 PRO HB2 H 1.524 0.030 2 737 98 80 PRO HB3 H 2.105 0.030 2 738 98 80 PRO HG2 H 1.932 0.030 2 739 98 80 PRO HG3 H 1.551 0.030 2 740 98 80 PRO HD2 H 3.552 0.030 2 741 98 80 PRO HD3 H 3.089 0.030 2 742 98 80 PRO CA C 62.712 0.300 1 743 98 80 PRO CB C 32.188 0.300 1 744 98 80 PRO CG C 26.397 0.300 1 745 98 80 PRO CD C 49.012 0.300 1 746 99 81 ILE H H 8.086 0.030 1 747 99 81 ILE HA H 4.184 0.030 1 748 99 81 ILE HB H 1.777 0.030 1 749 99 81 ILE HG12 H 1.109 0.030 2 750 99 81 ILE HG13 H 1.426 0.030 2 751 99 81 ILE HG2 H 0.511 0.030 1 752 99 81 ILE HD1 H 0.682 0.030 1 753 99 81 ILE CA C 59.549 0.300 1 754 99 81 ILE CB C 35.646 0.300 1 755 99 81 ILE CG1 C 27.260 0.300 1 756 99 81 ILE CG2 C 17.063 0.300 1 757 99 81 ILE CD1 C 10.875 0.300 1 758 99 81 ILE N N 118.700 0.300 1 759 100 82 ILE H H 8.315 0.030 1 760 100 82 ILE HA H 3.737 0.030 1 761 100 82 ILE HB H 1.252 0.030 1 762 100 82 ILE HG12 H 0.735 0.030 2 763 100 82 ILE HG13 H -0.561 0.030 2 764 100 82 ILE HG2 H 0.406 0.030 1 765 100 82 ILE HD1 H 0.194 0.030 1 766 100 82 ILE CA C 60.666 0.300 1 767 100 82 ILE CB C 39.493 0.300 1 768 100 82 ILE CG1 C 25.433 0.300 1 769 100 82 ILE CG2 C 15.536 0.300 1 770 100 82 ILE CD1 C 13.639 0.300 1 771 100 82 ILE N N 128.182 0.300 1 772 101 83 ASP H H 8.970 0.030 1 773 101 83 ASP HA H 4.201 0.030 1 774 101 83 ASP HB2 H 2.180 0.030 2 775 101 83 ASP HB3 H 2.980 0.030 2 776 101 83 ASP CA C 54.587 0.300 1 777 101 83 ASP CB C 39.933 0.300 1 778 101 83 ASP N N 125.891 0.300 1 779 102 84 GLY H H 8.018 0.030 1 780 102 84 GLY HA2 H 4.120 0.030 2 781 102 84 GLY HA3 H 3.416 0.030 2 782 102 84 GLY CA C 45.323 0.300 1 783 102 84 GLY N N 99.755 0.300 1 784 103 85 ARG H H 7.759 0.030 1 785 103 85 ARG HA H 4.547 0.030 1 786 103 85 ARG HB2 H 1.463 0.030 2 787 103 85 ARG HB3 H 1.577 0.030 2 788 103 85 ARG HG2 H 1.710 0.030 2 789 103 85 ARG HG3 H 1.346 0.030 2 790 103 85 ARG HE H 6.694 0.030 1 791 103 85 ARG CA C 54.320 0.300 1 792 103 85 ARG CB C 34.543 0.300 1 793 103 85 ARG CG C 28.523 0.300 1 794 103 85 ARG N N 123.550 0.300 1 795 103 85 ARG NE N 124.453 0.300 1 796 104 86 LYS H H 8.402 0.030 1 797 104 86 LYS HA H 4.032 0.030 1 798 104 86 LYS HB2 H 1.680 0.030 2 799 104 86 LYS HB3 H 1.485 0.030 2 800 104 86 LYS HG2 H 1.291 0.030 1 801 104 86 LYS HG3 H 1.291 0.030 1 802 104 86 LYS HD2 H 1.622 0.030 1 803 104 86 LYS HD3 H 1.622 0.030 1 804 104 86 LYS HE2 H 2.911 0.030 1 805 104 86 LYS HE3 H 2.911 0.030 1 806 104 86 LYS CA C 58.326 0.300 1 807 104 86 LYS CB C 31.502 0.300 1 808 104 86 LYS CG C 24.338 0.300 1 809 104 86 LYS CD C 29.307 0.300 1 810 104 86 LYS CE C 41.618 0.300 1 811 104 86 LYS N N 126.329 0.300 1 812 105 87 ALA H H 8.837 0.030 1 813 105 87 ALA HA H 4.641 0.030 1 814 105 87 ALA HB H 1.261 0.030 1 815 105 87 ALA CA C 50.915 0.300 1 816 105 87 ALA CB C 20.793 0.300 1 817 105 87 ALA N N 134.994 0.300 1 818 106 88 ASN H H 8.130 0.030 1 819 106 88 ASN HA H 5.487 0.030 1 820 106 88 ASN HB2 H 2.672 0.030 2 821 106 88 ASN HB3 H 2.580 0.030 2 822 106 88 ASN HD21 H 7.072 0.030 2 823 106 88 ASN HD22 H 7.697 0.030 2 824 106 88 ASN CA C 52.667 0.300 1 825 106 88 ASN CB C 40.823 0.300 1 826 106 88 ASN N N 114.654 0.300 1 827 106 88 ASN ND2 N 113.937 0.300 1 828 107 89 VAL H H 8.810 0.030 1 829 107 89 VAL HA H 5.205 0.030 1 830 107 89 VAL HB H 1.974 0.030 1 831 107 89 VAL HG1 H 1.008 0.030 1 832 107 89 VAL HG2 H 0.979 0.030 1 833 107 89 VAL CA C 60.199 0.300 1 834 107 89 VAL CB C 35.444 0.300 1 835 107 89 VAL CG1 C 22.665 0.300 2 836 107 89 VAL CG2 C 22.513 0.300 2 837 107 89 VAL N N 120.980 0.300 1 838 108 90 ASN H H 8.609 0.030 1 839 108 90 ASN HA H 4.904 0.030 1 840 108 90 ASN HB2 H 2.785 0.030 2 841 108 90 ASN HB3 H 2.970 0.030 2 842 108 90 ASN HD21 H 7.164 0.030 2 843 108 90 ASN HD22 H 6.744 0.030 2 844 108 90 ASN CA C 52.754 0.300 1 845 108 90 ASN CB C 42.243 0.300 1 846 108 90 ASN N N 118.342 0.300 1 847 108 90 ASN ND2 N 112.352 0.300 1 848 109 91 LEU H H 9.396 0.030 1 849 109 91 LEU HA H 4.463 0.030 1 850 109 91 LEU HB2 H 1.878 0.030 2 851 109 91 LEU HB3 H 1.787 0.030 2 852 109 91 LEU HG H 2.055 0.030 1 853 109 91 LEU HD1 H 0.860 0.030 1 854 109 91 LEU HD2 H 1.363 0.030 1 855 109 91 LEU CA C 56.817 0.300 1 856 109 91 LEU CB C 41.584 0.300 1 857 109 91 LEU CG C 27.057 0.300 1 858 109 91 LEU CD1 C 22.700 0.300 2 859 109 91 LEU CD2 C 26.513 0.300 2 860 109 91 LEU N N 123.484 0.300 1 861 110 92 ALA H H 9.643 0.030 1 862 110 92 ALA HA H 4.107 0.030 1 863 110 92 ALA HB H 1.636 0.030 1 864 110 92 ALA CA C 55.512 0.300 1 865 110 92 ALA CB C 17.886 0.300 1 866 110 92 ALA N N 127.609 0.300 1 867 111 93 TYR H H 9.049 0.030 1 868 111 93 TYR HA H 4.388 0.030 1 869 111 93 TYR HB2 H 3.184 0.030 2 870 111 93 TYR HB3 H 2.933 0.030 2 871 111 93 TYR HD1 H 7.076 0.030 1 872 111 93 TYR HD2 H 7.076 0.030 1 873 111 93 TYR HE1 H 6.695 0.030 1 874 111 93 TYR HE2 H 6.695 0.030 1 875 111 93 TYR CA C 59.797 0.300 1 876 111 93 TYR CB C 36.693 0.300 1 877 111 93 TYR CD1 C 133.296 0.300 1 878 111 93 TYR CD2 C 133.296 0.300 1 879 111 93 TYR CE1 C 118.325 0.300 1 880 111 93 TYR CE2 C 118.325 0.300 1 881 111 93 TYR N N 114.896 0.300 1 882 112 94 LEU H H 6.594 0.030 1 883 112 94 LEU HA H 3.544 0.030 1 884 112 94 LEU HB2 H 1.463 0.030 2 885 112 94 LEU HB3 H 1.313 0.030 2 886 112 94 LEU HG H 0.629 0.030 1 887 112 94 LEU HD1 H 0.603 0.030 1 888 112 94 LEU HD2 H 0.943 0.030 1 889 112 94 LEU CA C 56.391 0.300 1 890 112 94 LEU CB C 41.987 0.300 1 891 112 94 LEU CG C 26.581 0.300 1 892 112 94 LEU CD1 C 22.685 0.300 2 893 112 94 LEU CD2 C 26.037 0.300 2 894 112 94 LEU N N 120.357 0.300 1 895 113 95 GLY H H 6.898 0.030 1 896 113 95 GLY HA2 H 3.262 0.030 2 897 113 95 GLY HA3 H 4.312 0.030 2 898 113 95 GLY CA C 44.173 0.300 1 899 113 95 GLY N N 103.107 0.300 1 900 114 96 ALA H H 6.753 0.030 1 901 114 96 ALA HA H 3.816 0.030 1 902 114 96 ALA HB H 1.288 0.030 1 903 114 96 ALA CA C 52.101 0.300 1 904 114 96 ALA CB C 19.189 0.300 1 905 114 96 ALA N N 122.843 0.300 1 906 115 97 LYS H H 8.123 0.030 1 907 115 97 LYS HA H 4.439 0.030 1 908 115 97 LYS HB2 H 1.678 0.030 2 909 115 97 LYS HB3 H 1.780 0.030 2 910 115 97 LYS HG2 H 1.395 0.030 2 911 115 97 LYS HG3 H 1.500 0.030 2 912 115 97 LYS HD2 H 1.683 0.030 1 913 115 97 LYS HD3 H 1.683 0.030 1 914 115 97 LYS HE2 H 2.978 0.030 2 915 115 97 LYS CA C 53.944 0.300 1 916 115 97 LYS CB C 32.038 0.300 1 917 115 97 LYS CG C 24.425 0.300 1 918 115 97 LYS CD C 29.122 0.300 1 919 115 97 LYS CE C 41.987 0.300 1 920 115 97 LYS N N 123.067 0.300 1 921 116 98 PRO HA H 4.381 0.030 1 922 116 98 PRO HB2 H 2.257 0.030 2 923 116 98 PRO HB3 H 1.840 0.030 2 924 116 98 PRO HG2 H 1.976 0.030 1 925 116 98 PRO HG3 H 1.976 0.030 1 926 116 98 PRO HD2 H 3.782 0.030 2 927 116 98 PRO HD3 H 3.579 0.030 2 928 116 98 PRO CA C 62.792 0.300 1 929 116 98 PRO CB C 31.968 0.300 1 930 116 98 PRO CG C 27.296 0.300 1 931 116 98 PRO CD C 50.464 0.300 1 932 117 99 ARG H H 8.576 0.030 1 933 117 99 ARG HA H 4.426 0.030 1 934 117 99 ARG HB2 H 1.724 0.030 2 935 117 99 ARG HB3 H 1.830 0.030 2 936 117 99 ARG HG2 H 1.606 0.030 1 937 117 99 ARG HG3 H 1.606 0.030 1 938 117 99 ARG HD2 H 3.156 0.030 1 939 117 99 ARG HD3 H 3.156 0.030 1 940 117 99 ARG CA C 55.667 0.300 1 941 117 99 ARG CB C 30.633 0.300 1 942 117 99 ARG CG C 26.906 0.300 1 943 117 99 ARG CD C 43.138 0.300 1 944 117 99 ARG N N 122.174 0.300 1 945 118 100 THR H H 8.530 0.030 1 946 118 100 THR HA H 4.327 0.030 1 947 118 100 THR HB H 4.182 0.030 1 948 118 100 THR HG2 H 1.165 0.030 1 949 118 100 THR CA C 61.740 0.300 1 950 118 100 THR CB C 69.709 0.300 1 951 118 100 THR CG2 C 21.574 0.300 1 952 118 100 THR N N 116.037 0.300 1 stop_ save_