data_11450 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for Musashi1 RBD1:r(GUAGU) complex ; _BMRB_accession_number 11450 _BMRB_flat_file_name bmr11450.str _Entry_type original _Submission_date 2011-06-26 _Accession_date 2011-06-27 _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 Ohyama Takako . . 2 Nagata Takashi . . 3 Tsuda Kengo . . 4 Imai Takao . . 5 Okano Hideyuki . . 6 Yamazaki Toshio . . 7 Katahira Masato . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 525 "13C chemical shifts" 386 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-17 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of Musashi1 in Complex with Target RNA: The Role of Aromatic Stacking Interactions ; _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 Ohyama Takako . . 2 Nagata Takashi . . 3 Tsuda Kengo . . 4 Imai Takao . . 5 Okano Hideyuki . . 6 Yamazaki Toshio . . 7 Katahira Masato . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _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 'RNA-binding protein Musashi homolog 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Msi1 RBD1' $entity_1 RNA $entity_2 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 9613.169 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MGSSGCKMFIGGLSWQTTQE GLREYFGQFGEVKECLVMRD PLTKRSRGFGFVTFMDQAGV DKVLAQSRHELDSKTIDPKV AFPRRAQPK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -5 MET 2 -4 GLY 3 -2 SER 4 -2 SER 5 -1 HIS 6 0 HIS 7 1 HIS 8 2 HIS 9 3 HIS 10 4 HIS 11 5 SER 12 6 SER 13 7 GLY 14 8 LEU 15 9 VAL 16 10 PRO 17 11 ARG 18 12 GLY 19 13 SER 20 14 HIS 21 15 MET 22 16 GLY 23 17 SER 24 18 SER 25 19 GLY 26 20 CYS 27 21 LYS 28 22 MET 29 23 PHE 30 24 ILE 31 25 GLY 32 26 GLY 33 27 LEU 34 28 SER 35 29 TRP 36 30 GLN 37 31 THR 38 32 THR 39 33 GLN 40 34 GLU 41 35 GLY 42 36 LEU 43 37 ARG 44 38 GLU 45 39 TYR 46 40 PHE 47 41 GLY 48 42 GLN 49 43 PHE 50 44 GLY 51 45 GLU 52 46 VAL 53 47 LYS 54 48 GLU 55 49 CYS 56 50 LEU 57 51 VAL 58 52 MET 59 53 ARG 60 54 ASP 61 55 PRO 62 56 LEU 63 57 THR 64 58 LYS 65 59 ARG 66 60 SER 67 61 ARG 68 62 GLY 69 63 PHE 70 64 GLY 71 65 PHE 72 66 VAL 73 67 THR 74 68 PHE 75 69 MET 76 70 ASP 77 71 GLN 78 72 ALA 79 73 GLY 80 74 VAL 81 75 ASP 82 76 LYS 83 77 VAL 84 78 LEU 85 79 ALA 86 80 GLN 87 81 SER 88 82 ARG 89 83 HIS 90 84 GLU 91 85 LEU 92 86 ASP 93 87 SER 94 88 LYS 95 89 THR 96 90 ILE 97 91 ASP 98 92 PRO 99 93 LYS 100 94 VAL 101 95 ALA 102 96 PHE 103 97 PRO 104 98 ARG 105 99 ARG 106 100 ALA 107 101 GLN 108 102 PRO 109 103 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 1UAW "Solution Structure Of The N-Terminal Rna-Binding Domain Of Mouse Musashi1" 70.64 77 100.00 100.00 5.40e-49 PDB 2RS2 "1h, 13c, And 15n Chemical Shift Assignments For Musashi1 Rbd1:r(Guagu) Complex" 100.00 109 100.00 100.00 1.64e-73 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common entity_2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 5 _Mol_residue_sequence GUAGU loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 104 G 2 105 U 3 106 A 4 107 G 5 108 U 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 $entity_1 Mouse 10090 Eukaryota Metazoa . . $entity_2 . . . . . . 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' . . . pET15b $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 300 uM '[U-13C; U-15N]' $entity_2 300 uM 'natural abundance' MES 20 mM 'natural abundance' DTT 5 mM 'natural abundance' H2O 95 % . D2O 5 % . 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 Kollm' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # 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_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_2D_13C-15N_[f1,f2]-filtered_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-15N [f1,f2]-filtered NOESY' _Sample_label $sample_1 save_ save_2D_13C-15N_[f2]-filtered_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-15N [f2]-filtered 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 temperature 298 . K pH 6.0 . pH pressure 1 . atm 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HN(CO)CA' '2D 13C-15N [f1,f2]-filtered NOESY' '2D 13C-15N [f2]-filtered 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 'Msi1 RBD1' _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 20 26 CYS H H 8.624 0.030 1 2 20 26 CYS HA H 4.489 0.030 1 3 20 26 CYS HB2 H 3.059 0.030 2 4 20 26 CYS HB3 H 3.000 0.030 2 5 20 26 CYS C C 172.501 0.300 1 6 20 26 CYS CA C 59.106 0.300 1 7 20 26 CYS CB C 28.520 0.300 1 8 20 26 CYS N N 117.312 0.300 1 9 21 27 LYS H H 8.062 0.030 1 10 21 27 LYS HA H 5.219 0.030 1 11 21 27 LYS HB2 H 1.603 0.030 2 12 21 27 LYS HB3 H 1.909 0.030 2 13 21 27 LYS HG2 H 1.057 0.030 2 14 21 27 LYS HG3 H 1.429 0.030 2 15 21 27 LYS HD2 H 1.560 0.030 2 16 21 27 LYS HD3 H 1.513 0.030 2 17 21 27 LYS HE2 H 2.599 0.030 2 18 21 27 LYS HE3 H 2.558 0.030 2 19 21 27 LYS C C 175.385 0.300 1 20 21 27 LYS CA C 55.511 0.300 1 21 21 27 LYS CB C 36.164 0.300 1 22 21 27 LYS CG C 25.337 0.300 1 23 21 27 LYS CD C 30.567 0.300 1 24 21 27 LYS CE C 41.152 0.300 1 25 21 27 LYS N N 123.138 0.300 1 26 22 28 MET H H 9.653 0.030 1 27 22 28 MET HA H 5.091 0.030 1 28 22 28 MET HB2 H 1.642 0.030 2 29 22 28 MET HB3 H 1.978 0.030 2 30 22 28 MET HG2 H 2.616 0.030 2 31 22 28 MET HG3 H 1.904 0.030 2 32 22 28 MET HE H 1.732 0.030 1 33 22 28 MET C C 174.880 0.300 1 34 22 28 MET CA C 55.462 0.300 1 35 22 28 MET CB C 36.506 0.300 1 36 22 28 MET CG C 33.865 0.300 1 37 22 28 MET CE C 18.253 0.300 1 38 22 28 MET N N 124.102 0.300 1 39 23 29 PHE H H 8.941 0.030 1 40 23 29 PHE HA H 4.108 0.030 1 41 23 29 PHE HB2 H 2.384 0.030 2 42 23 29 PHE HB3 H 2.081 0.030 2 43 23 29 PHE HZ H 6.477 0.030 1 44 23 29 PHE C C 172.698 0.300 1 45 23 29 PHE CA C 56.209 0.300 1 46 23 29 PHE CB C 40.514 0.300 1 47 23 29 PHE CZ C 128.215 0.300 1 48 23 29 PHE N N 125.524 0.300 1 49 24 30 ILE H H 7.969 0.030 1 50 24 30 ILE HA H 3.915 0.030 1 51 24 30 ILE HB H 1.462 0.030 1 52 24 30 ILE HG12 H 0.730 0.030 2 53 24 30 ILE HG13 H 0.938 0.030 2 54 24 30 ILE HG2 H 0.561 0.030 1 55 24 30 ILE HD1 H 0.079 0.030 1 56 24 30 ILE C C 174.069 0.300 1 57 24 30 ILE CA C 57.926 0.300 1 58 24 30 ILE CB C 35.879 0.300 1 59 24 30 ILE CG1 C 26.313 0.300 1 60 24 30 ILE CG2 C 20.634 0.300 1 61 24 30 ILE CD1 C 11.052 0.300 1 62 24 30 ILE N N 126.386 0.300 1 63 25 31 GLY H H 7.639 0.030 1 64 25 31 GLY HA2 H 4.047 0.030 2 65 25 31 GLY HA3 H 3.347 0.030 2 66 25 31 GLY C C 173.262 0.300 1 67 25 31 GLY CA C 43.908 0.300 1 68 25 31 GLY N N 111.128 0.300 1 69 26 32 GLY H H 7.250 0.030 1 70 26 32 GLY HA2 H 3.768 0.030 1 71 26 32 GLY HA3 H 3.768 0.030 1 72 26 32 GLY C C 174.113 0.300 1 73 26 32 GLY CA C 47.294 0.300 1 74 26 32 GLY N N 107.703 0.300 1 75 27 33 LEU H H 7.420 0.030 1 76 27 33 LEU HA H 4.007 0.030 1 77 27 33 LEU HB2 H 0.975 0.030 2 78 27 33 LEU HB3 H 1.280 0.030 2 79 27 33 LEU HG H 1.207 0.030 1 80 27 33 LEU HD1 H 0.419 0.030 1 81 27 33 LEU HD2 H 0.579 0.030 1 82 27 33 LEU C C 178.765 0.300 1 83 27 33 LEU CA C 54.143 0.300 1 84 27 33 LEU CB C 43.214 0.300 1 85 27 33 LEU CG C 26.925 0.300 1 86 27 33 LEU CD1 C 26.406 0.300 2 87 27 33 LEU CD2 C 23.902 0.300 2 88 27 33 LEU N N 114.284 0.300 1 89 28 34 SER H H 9.232 0.030 1 90 28 34 SER HA H 4.417 0.030 1 91 28 34 SER HB2 H 3.973 0.030 2 92 28 34 SER HB3 H 4.050 0.030 2 93 28 34 SER C C 178.084 0.300 1 94 28 34 SER CA C 58.013 0.300 1 95 28 34 SER CB C 62.988 0.300 1 96 28 34 SER N N 114.825 0.300 1 97 29 35 TRP H H 9.004 0.030 1 98 29 35 TRP HA H 4.502 0.030 1 99 29 35 TRP HB2 H 3.319 0.030 1 100 29 35 TRP HB3 H 3.319 0.030 1 101 29 35 TRP HD1 H 6.690 0.030 1 102 29 35 TRP HE1 H 9.649 0.030 1 103 29 35 TRP HE3 H 7.408 0.030 1 104 29 35 TRP HZ2 H 7.280 0.030 1 105 29 35 TRP HZ3 H 7.042 0.030 1 106 29 35 TRP HH2 H 7.165 0.030 1 107 29 35 TRP C C 176.746 0.300 1 108 29 35 TRP CA C 58.300 0.300 1 109 29 35 TRP CB C 28.225 0.300 1 110 29 35 TRP CD1 C 123.618 0.300 1 111 29 35 TRP CE3 C 120.043 0.300 1 112 29 35 TRP CZ2 C 114.098 0.300 1 113 29 35 TRP CZ3 C 121.818 0.300 1 114 29 35 TRP CH2 C 124.501 0.300 1 115 29 35 TRP N N 131.115 0.300 1 116 29 35 TRP NE1 N 128.569 0.300 1 117 30 36 GLN H H 8.208 0.030 1 118 30 36 GLN HA H 4.148 0.030 1 119 30 36 GLN HB2 H 1.813 0.030 2 120 30 36 GLN HB3 H 1.756 0.030 2 121 30 36 GLN HG2 H 2.031 0.030 2 122 30 36 GLN HG3 H 1.965 0.030 2 123 30 36 GLN HE21 H 6.830 0.030 2 124 30 36 GLN HE22 H 7.402 0.030 2 125 30 36 GLN C C 176.561 0.300 1 126 30 36 GLN CA C 56.113 0.300 1 127 30 36 GLN CB C 29.320 0.300 1 128 30 36 GLN CG C 33.642 0.300 1 129 30 36 GLN N N 116.251 0.300 1 130 30 36 GLN NE2 N 111.914 0.300 1 131 31 37 THR H H 7.501 0.030 1 132 31 37 THR HA H 4.372 0.030 1 133 31 37 THR HB H 3.923 0.030 1 134 31 37 THR HG2 H 1.171 0.030 1 135 31 37 THR C C 174.763 0.300 1 136 31 37 THR CA C 64.156 0.300 1 137 31 37 THR CB C 68.399 0.300 1 138 31 37 THR CG2 C 23.831 0.300 1 139 31 37 THR N N 118.865 0.300 1 140 32 38 THR H H 8.824 0.030 1 141 32 38 THR HA H 4.528 0.030 1 142 32 38 THR HB H 4.763 0.030 1 143 32 38 THR HG2 H 1.324 0.030 1 144 32 38 THR C C 175.298 0.300 1 145 32 38 THR CA C 59.302 0.300 1 146 32 38 THR CB C 72.471 0.300 1 147 32 38 THR CG2 C 21.608 0.300 1 148 32 38 THR N N 119.034 0.300 1 149 33 39 GLN H H 9.109 0.030 1 150 33 39 GLN HA H 3.761 0.030 1 151 33 39 GLN HB2 H 2.136 0.030 2 152 33 39 GLN HB3 H 2.098 0.030 2 153 33 39 GLN HG2 H 2.394 0.030 1 154 33 39 GLN HG3 H 2.394 0.030 1 155 33 39 GLN HE21 H 7.689 0.030 2 156 33 39 GLN HE22 H 6.970 0.030 2 157 33 39 GLN C C 177.293 0.300 1 158 33 39 GLN CA C 59.670 0.300 1 159 33 39 GLN CB C 27.809 0.300 1 160 33 39 GLN CG C 34.111 0.300 1 161 33 39 GLN N N 119.541 0.300 1 162 33 39 GLN NE2 N 111.530 0.300 1 163 34 40 GLU H H 8.719 0.030 1 164 34 40 GLU HA H 4.035 0.030 1 165 34 40 GLU HB2 H 2.079 0.030 2 166 34 40 GLU HB3 H 1.979 0.030 2 167 34 40 GLU HG2 H 2.524 0.030 2 168 34 40 GLU HG3 H 2.301 0.030 2 169 34 40 GLU C C 179.113 0.300 1 170 34 40 GLU CA C 60.344 0.300 1 171 34 40 GLU CB C 28.416 0.300 1 172 34 40 GLU CG C 37.060 0.300 1 173 34 40 GLU N N 120.001 0.300 1 174 35 41 GLY H H 8.123 0.030 1 175 35 41 GLY HA2 H 4.450 0.030 2 176 35 41 GLY HA3 H 3.874 0.030 2 177 35 41 GLY C C 177.691 0.300 1 178 35 41 GLY CA C 46.651 0.300 1 179 35 41 GLY N N 110.658 0.300 1 180 36 42 LEU H H 8.347 0.030 1 181 36 42 LEU HA H 4.124 0.030 1 182 36 42 LEU HB2 H 1.600 0.030 2 183 36 42 LEU HB3 H 1.557 0.030 2 184 36 42 LEU HG H 0.734 0.030 1 185 36 42 LEU HD1 H 0.620 0.030 1 186 36 42 LEU HD2 H 1.554 0.030 1 187 36 42 LEU C C 178.050 0.300 1 188 36 42 LEU CA C 57.804 0.300 1 189 36 42 LEU CB C 42.894 0.300 1 190 36 42 LEU CG C 26.483 0.300 1 191 36 42 LEU CD1 C 25.298 0.300 2 192 36 42 LEU CD2 C 26.308 0.300 2 193 36 42 LEU N N 122.511 0.300 1 194 37 43 ARG H H 8.141 0.030 1 195 37 43 ARG HA H 3.843 0.030 1 196 37 43 ARG HB2 H 2.023 0.030 1 197 37 43 ARG HB3 H 2.023 0.030 1 198 37 43 ARG HG2 H 1.461 0.030 2 199 37 43 ARG HG3 H 1.630 0.030 2 200 37 43 ARG HD2 H 3.281 0.030 2 201 37 43 ARG HD3 H 3.209 0.030 2 202 37 43 ARG HE H 7.582 0.030 1 203 37 43 ARG C C 179.212 0.300 1 204 37 43 ARG CA C 60.279 0.300 1 205 37 43 ARG CB C 30.237 0.300 1 206 37 43 ARG CG C 27.408 0.300 1 207 37 43 ARG CD C 43.187 0.300 1 208 37 43 ARG N N 120.815 0.300 1 209 37 43 ARG NE N 84.138 0.300 1 210 38 44 GLU H H 8.192 0.030 1 211 38 44 GLU HA H 4.013 0.030 1 212 38 44 GLU HB2 H 2.163 0.030 2 213 38 44 GLU HB3 H 2.131 0.030 2 214 38 44 GLU HG2 H 2.376 0.030 2 215 38 44 GLU HG3 H 2.317 0.030 2 216 38 44 GLU C C 178.844 0.300 1 217 38 44 GLU CA C 58.936 0.300 1 218 38 44 GLU CB C 29.573 0.300 1 219 38 44 GLU CG C 35.913 0.300 1 220 38 44 GLU N N 119.629 0.300 1 221 39 45 TYR H H 7.983 0.030 1 222 39 45 TYR HA H 4.152 0.030 1 223 39 45 TYR HB2 H 3.163 0.030 2 224 39 45 TYR HB3 H 2.724 0.030 2 225 39 45 TYR HD1 H 6.180 0.030 1 226 39 45 TYR HD2 H 6.180 0.030 1 227 39 45 TYR HE1 H 6.600 0.030 1 228 39 45 TYR HE2 H 6.600 0.030 1 229 39 45 TYR C C 178.537 0.300 1 230 39 45 TYR CA C 62.141 0.300 1 231 39 45 TYR CB C 39.391 0.300 1 232 39 45 TYR CD1 C 132.434 0.300 1 233 39 45 TYR CD2 C 132.434 0.300 1 234 39 45 TYR CE1 C 118.013 0.300 1 235 39 45 TYR CE2 C 118.013 0.300 1 236 39 45 TYR N N 118.529 0.300 1 237 40 46 PHE H H 8.719 0.030 1 238 40 46 PHE HA H 4.476 0.030 1 239 40 46 PHE HB2 H 3.310 0.030 2 240 40 46 PHE HB3 H 2.897 0.030 2 241 40 46 PHE HD1 H 7.667 0.030 1 242 40 46 PHE HD2 H 7.667 0.030 1 243 40 46 PHE HE1 H 6.976 0.030 1 244 40 46 PHE HE2 H 6.976 0.030 1 245 40 46 PHE HZ H 6.797 0.030 1 246 40 46 PHE C C 177.481 0.300 1 247 40 46 PHE CA C 63.607 0.300 1 248 40 46 PHE CB C 37.905 0.300 1 249 40 46 PHE CD1 C 132.070 0.300 1 250 40 46 PHE CD2 C 132.070 0.300 1 251 40 46 PHE CE1 C 130.694 0.300 1 252 40 46 PHE CE2 C 130.694 0.300 1 253 40 46 PHE CZ C 129.247 0.300 1 254 40 46 PHE N N 114.682 0.300 1 255 41 47 GLY H H 8.373 0.030 1 256 41 47 GLY HA2 H 4.829 0.030 2 257 41 47 GLY HA3 H 4.040 0.030 2 258 41 47 GLY C C 175.339 0.300 1 259 41 47 GLY CA C 45.938 0.300 1 260 41 47 GLY N N 108.005 0.300 1 261 42 48 GLN H H 6.986 0.030 1 262 42 48 GLN HA H 4.104 0.030 1 263 42 48 GLN HB2 H 1.537 0.030 1 264 42 48 GLN HB3 H 1.537 0.030 1 265 42 48 GLN HG2 H 1.328 0.030 2 266 42 48 GLN HG3 H 1.835 0.030 2 267 42 48 GLN HE21 H 6.357 0.030 2 268 42 48 GLN HE22 H 6.893 0.030 2 269 42 48 GLN C C 176.420 0.300 1 270 42 48 GLN CA C 57.104 0.300 1 271 42 48 GLN CB C 29.394 0.300 1 272 42 48 GLN CG C 33.424 0.300 1 273 42 48 GLN N N 115.901 0.300 1 274 42 48 GLN NE2 N 111.762 0.300 1 275 43 49 PHE H H 7.989 0.030 1 276 43 49 PHE HA H 4.406 0.030 1 277 43 49 PHE HB2 H 3.374 0.030 2 278 43 49 PHE HB3 H 3.116 0.030 2 279 43 49 PHE HD1 H 7.342 0.030 1 280 43 49 PHE HD2 H 7.342 0.030 1 281 43 49 PHE HE1 H 7.276 0.030 1 282 43 49 PHE HE2 H 7.276 0.030 1 283 43 49 PHE HZ H 6.999 0.030 1 284 43 49 PHE CA C 58.631 0.300 1 285 43 49 PHE CB C 40.158 0.300 1 286 43 49 PHE CD1 C 132.260 0.300 1 287 43 49 PHE CD2 C 132.260 0.300 1 288 43 49 PHE CE1 C 130.035 0.300 1 289 43 49 PHE CE2 C 130.035 0.300 1 290 43 49 PHE CZ C 131.636 0.300 1 291 43 49 PHE N N 117.408 0.300 1 292 44 50 GLY H H 7.460 0.030 1 293 44 50 GLY HA2 H 3.996 0.030 2 294 44 50 GLY HA3 H 3.933 0.030 2 295 44 50 GLY C C 170.324 0.300 1 296 44 50 GLY CA C 44.590 0.300 1 297 44 50 GLY N N 105.015 0.300 1 298 45 51 GLU H H 8.448 0.030 1 299 45 51 GLU HA H 4.385 0.030 1 300 45 51 GLU HB2 H 2.030 0.030 2 301 45 51 GLU HB3 H 1.957 0.030 2 302 45 51 GLU HG2 H 2.154 0.030 2 303 45 51 GLU HG3 H 2.360 0.030 2 304 45 51 GLU C C 176.707 0.300 1 305 45 51 GLU CA C 57.164 0.300 1 306 45 51 GLU CB C 29.852 0.300 1 307 45 51 GLU CG C 36.318 0.300 1 308 45 51 GLU N N 118.048 0.300 1 309 46 52 VAL H H 9.017 0.030 1 310 46 52 VAL HA H 3.879 0.030 1 311 46 52 VAL HB H 1.886 0.030 1 312 46 52 VAL HG1 H 0.570 0.030 1 313 46 52 VAL HG2 H 0.791 0.030 1 314 46 52 VAL C C 175.522 0.300 1 315 46 52 VAL CA C 62.537 0.300 1 316 46 52 VAL CB C 33.329 0.300 1 317 46 52 VAL CG1 C 22.799 0.300 2 318 46 52 VAL CG2 C 21.497 0.300 2 319 46 52 VAL N N 128.204 0.300 1 320 47 53 LYS H H 9.064 0.030 1 321 47 53 LYS HA H 4.348 0.030 1 322 47 53 LYS HB2 H 1.553 0.030 2 323 47 53 LYS HB3 H 1.512 0.030 2 324 47 53 LYS HG2 H 1.397 0.030 2 325 47 53 LYS HG3 H 1.317 0.030 2 326 47 53 LYS HD2 H 1.627 0.030 2 327 47 53 LYS HD3 H 1.549 0.030 2 328 47 53 LYS HE2 H 2.997 0.030 2 329 47 53 LYS HE3 H 2.973 0.030 2 330 47 53 LYS C C 175.810 0.300 1 331 47 53 LYS CA C 56.781 0.300 1 332 47 53 LYS CB C 34.356 0.300 1 333 47 53 LYS CG C 24.558 0.300 1 334 47 53 LYS CD C 28.637 0.300 1 335 47 53 LYS CE C 42.200 0.300 1 336 47 53 LYS N N 127.970 0.300 1 337 48 54 GLU H H 7.532 0.030 1 338 48 54 GLU HA H 4.483 0.030 1 339 48 54 GLU HB2 H 1.948 0.030 1 340 48 54 GLU HB3 H 1.948 0.030 1 341 48 54 GLU HG2 H 2.149 0.030 2 342 48 54 GLU HG3 H 1.954 0.030 2 343 48 54 GLU C C 174.086 0.300 1 344 48 54 GLU CA C 55.712 0.300 1 345 48 54 GLU CB C 33.288 0.300 1 346 48 54 GLU CG C 36.683 0.300 1 347 48 54 GLU N N 116.151 0.300 1 348 49 55 CYS H H 8.713 0.030 1 349 49 55 CYS HA H 5.151 0.030 1 350 49 55 CYS HB2 H 2.721 0.030 1 351 49 55 CYS HB3 H 2.721 0.030 1 352 49 55 CYS C C 171.774 0.300 1 353 49 55 CYS CA C 57.717 0.300 1 354 49 55 CYS CB C 29.644 0.300 1 355 49 55 CYS N N 123.665 0.300 1 356 50 56 LEU H H 8.923 0.030 1 357 50 56 LEU HA H 4.833 0.030 1 358 50 56 LEU HB2 H 1.609 0.030 1 359 50 56 LEU HB3 H 1.609 0.030 1 360 50 56 LEU HG H 1.481 0.030 1 361 50 56 LEU HD1 H 0.915 0.030 1 362 50 56 LEU HD2 H 0.933 0.030 1 363 50 56 LEU C C 175.613 0.300 1 364 50 56 LEU CA C 53.947 0.300 1 365 50 56 LEU CB C 46.631 0.300 1 366 50 56 LEU CG C 27.200 0.300 1 367 50 56 LEU CD1 C 25.370 0.300 2 368 50 56 LEU CD2 C 24.255 0.300 2 369 50 56 LEU N N 124.505 0.300 1 370 51 57 VAL H H 8.294 0.030 1 371 51 57 VAL HA H 3.775 0.030 1 372 51 57 VAL HB H 1.681 0.030 1 373 51 57 VAL HG1 H 0.556 0.030 1 374 51 57 VAL HG2 H 0.663 0.030 1 375 51 57 VAL C C 175.727 0.300 1 376 51 57 VAL CA C 62.739 0.300 1 377 51 57 VAL CB C 34.184 0.300 1 378 51 57 VAL CG1 C 22.045 0.300 2 379 51 57 VAL CG2 C 20.359 0.300 2 380 51 57 VAL N N 121.363 0.300 1 381 52 58 MET H H 7.748 0.030 1 382 52 58 MET HA H 4.627 0.030 1 383 52 58 MET HB2 H 1.521 0.030 2 384 52 58 MET HB3 H 0.628 0.030 2 385 52 58 MET HG2 H 2.664 0.030 2 386 52 58 MET HG3 H 1.943 0.030 2 387 52 58 MET HE H 2.299 0.030 1 388 52 58 MET C C 175.168 0.300 1 389 52 58 MET CA C 53.511 0.300 1 390 52 58 MET CB C 28.596 0.300 1 391 52 58 MET CG C 33.343 0.300 1 392 52 58 MET CE C 16.622 0.300 1 393 52 58 MET N N 125.245 0.300 1 394 53 59 ARG H H 8.466 0.030 1 395 53 59 ARG HA H 4.777 0.030 1 396 53 59 ARG HB2 H 1.423 0.030 2 397 53 59 ARG HB3 H 1.187 0.030 2 398 53 59 ARG HG2 H 1.449 0.030 2 399 53 59 ARG HG3 H 1.174 0.030 2 400 53 59 ARG HD2 H 3.193 0.030 2 401 53 59 ARG HD3 H 3.062 0.030 2 402 53 59 ARG C C 175.901 0.300 1 403 53 59 ARG CA C 54.298 0.300 1 404 53 59 ARG CB C 33.792 0.300 1 405 53 59 ARG CG C 27.818 0.300 1 406 53 59 ARG CD C 42.515 0.300 1 407 53 59 ARG N N 120.507 0.300 1 408 54 60 ASP H H 8.681 0.030 1 409 54 60 ASP HA H 4.768 0.030 1 410 54 60 ASP HB2 H 2.529 0.030 2 411 54 60 ASP HB3 H 2.963 0.030 2 412 54 60 ASP C C 176.030 0.300 1 413 54 60 ASP CA C 51.904 0.300 1 414 54 60 ASP CB C 42.859 0.300 1 415 54 60 ASP N N 125.644 0.300 1 416 55 61 PRO HA H 4.338 0.030 1 417 55 61 PRO HB2 H 2.003 0.030 2 418 55 61 PRO HB3 H 2.375 0.030 2 419 55 61 PRO HG2 H 2.125 0.030 2 420 55 61 PRO HG3 H 2.063 0.030 2 421 55 61 PRO HD2 H 3.935 0.030 2 422 55 61 PRO HD3 H 4.012 0.030 2 423 55 61 PRO C C 177.292 0.300 1 424 55 61 PRO CA C 64.508 0.300 1 425 55 61 PRO CB C 32.128 0.300 1 426 55 61 PRO CG C 27.264 0.300 1 427 55 61 PRO CD C 51.112 0.300 1 428 56 62 LEU H H 8.370 0.030 1 429 56 62 LEU HA H 4.447 0.030 1 430 56 62 LEU HB2 H 1.899 0.030 2 431 56 62 LEU HB3 H 1.701 0.030 2 432 56 62 LEU HG H 1.616 0.030 1 433 56 62 LEU HD1 H 0.973 0.030 1 434 56 62 LEU HD2 H 0.900 0.030 1 435 56 62 LEU C C 178.904 0.300 1 436 56 62 LEU CA C 56.726 0.300 1 437 56 62 LEU CB C 42.213 0.300 1 438 56 62 LEU CG C 27.332 0.300 1 439 56 62 LEU CD1 C 24.362 0.300 2 440 56 62 LEU CD2 C 23.296 0.300 2 441 56 62 LEU N N 118.051 0.300 1 442 57 63 THR H H 8.110 0.030 1 443 57 63 THR HA H 4.255 0.030 1 444 57 63 THR HB H 4.321 0.030 1 445 57 63 THR HG2 H 1.213 0.030 1 446 57 63 THR C C 176.227 0.300 1 447 57 63 THR CA C 62.023 0.300 1 448 57 63 THR CB C 70.703 0.300 1 449 57 63 THR CG2 C 21.023 0.300 1 450 57 63 THR N N 108.049 0.300 1 451 58 64 LYS H H 8.103 0.030 1 452 58 64 LYS HA H 3.922 0.030 1 453 58 64 LYS HB2 H 2.219 0.030 2 454 58 64 LYS HB3 H 2.034 0.030 2 455 58 64 LYS HG2 H 1.346 0.030 2 456 58 64 LYS HG3 H 1.270 0.030 2 457 58 64 LYS HD2 H 1.552 0.030 2 458 58 64 LYS HD3 H 1.627 0.030 2 459 58 64 LYS HE2 H 2.979 0.030 1 460 58 64 LYS HE3 H 2.979 0.030 1 461 58 64 LYS C C 175.109 0.300 1 462 58 64 LYS CA C 57.773 0.300 1 463 58 64 LYS CB C 29.169 0.300 1 464 58 64 LYS CG C 25.102 0.300 1 465 58 64 LYS CD C 28.658 0.300 1 466 58 64 LYS CE C 42.789 0.300 1 467 58 64 LYS N N 114.534 0.300 1 468 59 65 ARG H H 7.785 0.030 1 469 59 65 ARG HA H 4.020 0.030 1 470 59 65 ARG HB2 H 1.474 0.030 1 471 59 65 ARG HB3 H 1.474 0.030 1 472 59 65 ARG HG2 H 1.379 0.030 1 473 59 65 ARG HG3 H 1.379 0.030 1 474 59 65 ARG HD2 H 2.620 0.030 2 475 59 65 ARG HD3 H 2.722 0.030 2 476 59 65 ARG C C 176.127 0.300 1 477 59 65 ARG CA C 56.108 0.300 1 478 59 65 ARG CB C 31.007 0.300 1 479 59 65 ARG CG C 26.948 0.300 1 480 59 65 ARG CD C 43.071 0.300 1 481 59 65 ARG N N 120.828 0.300 1 482 60 66 SER H H 8.626 0.030 1 483 60 66 SER HA H 4.506 0.030 1 484 60 66 SER HB2 H 3.621 0.030 2 485 60 66 SER HB3 H 3.925 0.030 2 486 60 66 SER C C 175.085 0.300 1 487 60 66 SER CA C 60.008 0.300 1 488 60 66 SER CB C 63.781 0.300 1 489 60 66 SER N N 117.147 0.300 1 490 61 67 ARG H H 8.732 0.030 1 491 61 67 ARG HA H 4.286 0.030 1 492 61 67 ARG HB2 H 2.528 0.030 2 493 61 67 ARG HB3 H 0.875 0.030 2 494 61 67 ARG HG2 H 1.791 0.030 2 495 61 67 ARG HG3 H 1.477 0.030 2 496 61 67 ARG HD2 H 2.652 0.030 2 497 61 67 ARG HD3 H 3.230 0.030 2 498 61 67 ARG HE H 7.639 0.030 1 499 61 67 ARG C C 177.325 0.300 1 500 61 67 ARG CA C 56.089 0.300 1 501 61 67 ARG CB C 32.014 0.300 1 502 61 67 ARG CG C 27.162 0.300 1 503 61 67 ARG CD C 44.430 0.300 1 504 61 67 ARG N N 122.998 0.300 1 505 61 67 ARG NE N 83.468 0.300 1 506 62 68 GLY H H 9.168 0.030 1 507 62 68 GLY HA2 H 3.560 0.030 2 508 62 68 GLY HA3 H 4.594 0.030 2 509 62 68 GLY C C 173.229 0.300 1 510 62 68 GLY CA C 46.072 0.300 1 511 62 68 GLY N N 106.324 0.300 1 512 63 69 PHE H H 7.051 0.030 1 513 63 69 PHE HA H 5.134 0.030 1 514 63 69 PHE HB2 H 2.701 0.030 2 515 63 69 PHE HB3 H 2.106 0.030 2 516 63 69 PHE HD1 H 6.519 0.030 1 517 63 69 PHE HD2 H 6.519 0.030 1 518 63 69 PHE HE1 H 7.314 0.030 1 519 63 69 PHE HE2 H 7.314 0.030 1 520 63 69 PHE HZ H 7.323 0.030 1 521 63 69 PHE C C 171.676 0.300 1 522 63 69 PHE CA C 54.791 0.300 1 523 63 69 PHE CB C 41.749 0.300 1 524 63 69 PHE CD1 C 133.104 0.300 1 525 63 69 PHE CD2 C 133.104 0.300 1 526 63 69 PHE CE1 C 131.142 0.300 1 527 63 69 PHE CE2 C 131.142 0.300 1 528 63 69 PHE CZ C 128.424 0.300 1 529 63 69 PHE N N 111.763 0.300 1 530 64 70 GLY H H 7.605 0.030 1 531 64 70 GLY HA2 H 3.814 0.030 2 532 64 70 GLY HA3 H 3.746 0.030 2 533 64 70 GLY C C 169.618 0.300 1 534 64 70 GLY CA C 44.392 0.300 1 535 64 70 GLY N N 105.758 0.300 1 536 65 71 PHE H H 8.757 0.030 1 537 65 71 PHE HA H 5.557 0.030 1 538 65 71 PHE HB2 H 2.765 0.030 2 539 65 71 PHE HB3 H 2.386 0.030 2 540 65 71 PHE HD1 H 6.746 0.030 1 541 65 71 PHE HD2 H 6.746 0.030 1 542 65 71 PHE HE1 H 6.948 0.030 1 543 65 71 PHE HE2 H 6.948 0.030 1 544 65 71 PHE HZ H 6.756 0.030 1 545 65 71 PHE C C 175.011 0.300 1 546 65 71 PHE CA C 56.430 0.300 1 547 65 71 PHE CB C 44.888 0.300 1 548 65 71 PHE CD1 C 131.369 0.300 1 549 65 71 PHE CD2 C 131.369 0.300 1 550 65 71 PHE CE1 C 130.131 0.300 1 551 65 71 PHE CE2 C 130.131 0.300 1 552 65 71 PHE CZ C 128.344 0.300 1 553 65 71 PHE N N 114.125 0.300 1 554 66 72 VAL H H 8.651 0.030 1 555 66 72 VAL HA H 4.426 0.030 1 556 66 72 VAL HB H 1.135 0.030 1 557 66 72 VAL HG1 H 0.051 0.030 1 558 66 72 VAL HG2 H 0.342 0.030 1 559 66 72 VAL C C 173.721 0.300 1 560 66 72 VAL CA C 60.541 0.300 1 561 66 72 VAL CB C 36.005 0.300 1 562 66 72 VAL CG1 C 20.847 0.300 2 563 66 72 VAL CG2 C 21.657 0.300 2 564 66 72 VAL N N 120.594 0.300 1 565 67 73 THR H H 8.790 0.030 1 566 67 73 THR HA H 4.996 0.030 1 567 67 73 THR HB H 3.850 0.030 1 568 67 73 THR HG2 H 1.159 0.030 1 569 67 73 THR C C 174.298 0.300 1 570 67 73 THR CA C 61.234 0.300 1 571 67 73 THR CB C 69.565 0.300 1 572 67 73 THR CG2 C 21.741 0.300 1 573 67 73 THR N N 123.028 0.300 1 574 68 74 PHE H H 8.970 0.030 1 575 68 74 PHE HA H 4.911 0.030 1 576 68 74 PHE HB2 H 2.825 0.030 2 577 68 74 PHE HB3 H 3.964 0.030 2 578 68 74 PHE HD1 H 7.076 0.030 1 579 68 74 PHE HD2 H 7.076 0.030 1 580 68 74 PHE HE1 H 7.170 0.030 1 581 68 74 PHE HE2 H 7.170 0.030 1 582 68 74 PHE HZ H 7.266 0.030 1 583 68 74 PHE C C 175.435 0.300 1 584 68 74 PHE CA C 58.867 0.300 1 585 68 74 PHE CB C 41.409 0.300 1 586 68 74 PHE CD1 C 131.220 0.300 1 587 68 74 PHE CD2 C 131.220 0.300 1 588 68 74 PHE CE1 C 131.125 0.300 1 589 68 74 PHE CE2 C 131.125 0.300 1 590 68 74 PHE CZ C 129.621 0.300 1 591 68 74 PHE N N 127.625 0.300 1 592 69 75 MET H H 8.578 0.030 1 593 69 75 MET HA H 4.292 0.030 1 594 69 75 MET HB2 H 2.208 0.030 2 595 69 75 MET HB3 H 2.030 0.030 2 596 69 75 MET HG2 H 2.446 0.030 2 597 69 75 MET HG3 H 2.669 0.030 2 598 69 75 MET HE H 2.090 0.030 1 599 69 75 MET C C 175.615 0.300 1 600 69 75 MET CA C 56.708 0.300 1 601 69 75 MET CB C 32.668 0.300 1 602 69 75 MET CG C 32.559 0.300 1 603 69 75 MET CE C 17.035 0.300 1 604 69 75 MET N N 117.767 0.300 1 605 70 76 ASP H H 8.410 0.030 1 606 70 76 ASP HA H 4.929 0.030 1 607 70 76 ASP HB2 H 2.860 0.030 1 608 70 76 ASP HB3 H 2.860 0.030 1 609 70 76 ASP C C 175.291 0.300 1 610 70 76 ASP CA C 53.062 0.300 1 611 70 76 ASP CB C 44.221 0.300 1 612 70 76 ASP N N 115.140 0.300 1 613 71 77 GLN H H 8.404 0.030 1 614 71 77 GLN HA H 3.917 0.030 1 615 71 77 GLN HB2 H 2.149 0.030 2 616 71 77 GLN HB3 H 1.881 0.030 2 617 71 77 GLN HG2 H 2.444 0.030 1 618 71 77 GLN HG3 H 2.444 0.030 1 619 71 77 GLN HE21 H 6.593 0.030 2 620 71 77 GLN HE22 H 7.858 0.030 2 621 71 77 GLN C C 176.587 0.300 1 622 71 77 GLN CA C 57.618 0.300 1 623 71 77 GLN CB C 28.585 0.300 1 624 71 77 GLN CG C 33.263 0.300 1 625 71 77 GLN N N 120.252 0.300 1 626 71 77 GLN NE2 N 112.529 0.300 1 627 72 78 ALA H H 8.413 0.030 1 628 72 78 ALA HA H 4.159 0.030 1 629 72 78 ALA HB H 1.454 0.030 1 630 72 78 ALA C C 180.436 0.300 1 631 72 78 ALA CA C 54.999 0.300 1 632 72 78 ALA CB C 17.961 0.300 1 633 72 78 ALA N N 121.271 0.300 1 634 73 79 GLY H H 7.648 0.030 1 635 73 79 GLY HA2 H 3.573 0.030 2 636 73 79 GLY HA3 H 2.592 0.030 2 637 73 79 GLY C C 173.995 0.300 1 638 73 79 GLY CA C 46.677 0.300 1 639 73 79 GLY N N 103.819 0.300 1 640 74 80 VAL H H 6.276 0.030 1 641 74 80 VAL HA H 3.497 0.030 1 642 74 80 VAL HB H 2.267 0.030 1 643 74 80 VAL HG1 H 1.016 0.030 1 644 74 80 VAL HG2 H 0.890 0.030 1 645 74 80 VAL C C 177.999 0.300 1 646 74 80 VAL CA C 64.967 0.300 1 647 74 80 VAL CB C 31.499 0.300 1 648 74 80 VAL CG1 C 22.677 0.300 2 649 74 80 VAL CG2 C 20.579 0.300 2 650 74 80 VAL N N 119.780 0.300 1 651 75 81 ASP H H 8.003 0.030 1 652 75 81 ASP HA H 4.215 0.030 1 653 75 81 ASP HB2 H 2.718 0.030 2 654 75 81 ASP HB3 H 2.629 0.030 2 655 75 81 ASP C C 179.637 0.300 1 656 75 81 ASP CA C 57.309 0.300 1 657 75 81 ASP CB C 39.989 0.300 1 658 75 81 ASP N N 117.767 0.300 1 659 76 82 LYS H H 7.918 0.030 1 660 76 82 LYS HA H 4.080 0.030 1 661 76 82 LYS HB2 H 2.170 0.030 1 662 76 82 LYS HB3 H 2.170 0.030 1 663 76 82 LYS HG2 H 1.838 0.030 2 664 76 82 LYS HG3 H 1.626 0.030 2 665 76 82 LYS HD2 H 1.917 0.030 1 666 76 82 LYS HD3 H 1.917 0.030 1 667 76 82 LYS HE2 H 3.054 0.030 1 668 76 82 LYS HE3 H 3.054 0.030 1 669 76 82 LYS C C 179.489 0.300 1 670 76 82 LYS CA C 59.779 0.300 1 671 76 82 LYS CB C 32.959 0.300 1 672 76 82 LYS CG C 26.262 0.300 1 673 76 82 LYS CD C 29.189 0.300 1 674 76 82 LYS CE C 42.290 0.300 1 675 76 82 LYS N N 119.667 0.300 1 676 77 83 VAL H H 7.784 0.030 1 677 77 83 VAL HA H 2.832 0.030 1 678 77 83 VAL HB H 2.098 0.030 1 679 77 83 VAL HG1 H 0.819 0.030 1 680 77 83 VAL HG2 H 0.574 0.030 1 681 77 83 VAL C C 179.262 0.300 1 682 77 83 VAL CA C 67.182 0.300 1 683 77 83 VAL CB C 31.185 0.300 1 684 77 83 VAL CG1 C 24.515 0.300 2 685 77 83 VAL CG2 C 22.925 0.300 2 686 77 83 VAL N N 120.652 0.300 1 687 78 84 LEU H H 8.146 0.030 1 688 78 84 LEU HA H 4.246 0.030 1 689 78 84 LEU HB2 H 1.824 0.030 2 690 78 84 LEU HB3 H 1.495 0.030 2 691 78 84 LEU HG H 1.793 0.030 1 692 78 84 LEU HD1 H 0.830 0.030 1 693 78 84 LEU HD2 H 0.833 0.030 1 694 78 84 LEU C C 178.060 0.300 1 695 78 84 LEU CA C 56.393 0.300 1 696 78 84 LEU CB C 41.230 0.300 1 697 78 84 LEU CG C 26.484 0.300 1 698 78 84 LEU CD1 C 22.369 0.300 2 699 78 84 LEU CD2 C 26.079 0.300 2 700 78 84 LEU N N 116.747 0.300 1 701 79 85 ALA H H 7.509 0.030 1 702 79 85 ALA HA H 4.237 0.030 1 703 79 85 ALA HB H 1.523 0.030 1 704 79 85 ALA C C 177.329 0.300 1 705 79 85 ALA CA C 52.893 0.300 1 706 79 85 ALA CB C 18.814 0.300 1 707 79 85 ALA N N 119.454 0.300 1 708 80 86 GLN H H 7.391 0.030 1 709 80 86 GLN HA H 4.519 0.030 1 710 80 86 GLN HB2 H 2.075 0.030 2 711 80 86 GLN HB3 H 1.935 0.030 2 712 80 86 GLN HG2 H 2.154 0.030 2 713 80 86 GLN HG3 H 1.893 0.030 2 714 80 86 GLN HE21 H 6.956 0.030 2 715 80 86 GLN HE22 H 7.450 0.030 2 716 80 86 GLN C C 175.124 0.300 1 717 80 86 GLN CA C 54.878 0.300 1 718 80 86 GLN CB C 29.206 0.300 1 719 80 86 GLN CG C 33.178 0.300 1 720 80 86 GLN N N 120.235 0.300 1 721 80 86 GLN NE2 N 112.518 0.300 1 722 81 87 SER H H 8.462 0.030 1 723 81 87 SER HA H 4.240 0.030 1 724 81 87 SER HB2 H 3.932 0.030 1 725 81 87 SER HB3 H 3.932 0.030 1 726 81 87 SER C C 174.179 0.300 1 727 81 87 SER CA C 60.964 0.300 1 728 81 87 SER CB C 63.531 0.300 1 729 81 87 SER N N 120.139 0.300 1 730 82 88 ARG H H 7.608 0.030 1 731 82 88 ARG HA H 4.660 0.030 1 732 82 88 ARG HB2 H 1.715 0.030 2 733 82 88 ARG HB3 H 1.636 0.030 2 734 82 88 ARG HG2 H 1.566 0.030 2 735 82 88 ARG HG3 H 1.409 0.030 2 736 82 88 ARG HD2 H 3.160 0.030 1 737 82 88 ARG HD3 H 3.160 0.030 1 738 82 88 ARG HE H 7.281 0.030 1 739 82 88 ARG C C 173.853 0.300 1 740 82 88 ARG CA C 55.388 0.300 1 741 82 88 ARG CB C 32.706 0.300 1 742 82 88 ARG CG C 27.484 0.300 1 743 82 88 ARG CD C 43.324 0.300 1 744 82 88 ARG N N 120.125 0.300 1 745 82 88 ARG NE N 84.760 0.300 1 746 83 89 HIS H H 9.312 0.030 1 747 83 89 HIS HA H 4.665 0.030 1 748 83 89 HIS HB2 H 2.841 0.030 2 749 83 89 HIS HB3 H 2.615 0.030 2 750 83 89 HIS HD2 H 7.138 0.030 1 751 83 89 HIS HE1 H 7.202 0.030 1 752 83 89 HIS C C 173.294 0.300 1 753 83 89 HIS CA C 55.916 0.300 1 754 83 89 HIS CB C 34.386 0.300 1 755 83 89 HIS CD2 C 118.163 0.300 1 756 83 89 HIS CE1 C 136.837 0.300 1 757 83 89 HIS N N 126.330 0.300 1 758 84 90 GLU H H 8.257 0.030 1 759 84 90 GLU HA H 5.072 0.030 1 760 84 90 GLU HB2 H 1.782 0.030 2 761 84 90 GLU HB3 H 1.693 0.030 2 762 84 90 GLU HG2 H 1.918 0.030 1 763 84 90 GLU HG3 H 1.918 0.030 1 764 84 90 GLU C C 173.294 0.300 1 765 84 90 GLU CA C 54.261 0.300 1 766 84 90 GLU CB C 32.830 0.300 1 767 84 90 GLU CG C 36.229 0.300 1 768 84 90 GLU N N 123.469 0.300 1 769 85 91 LEU H H 8.531 0.030 1 770 85 91 LEU HA H 4.252 0.030 1 771 85 91 LEU HB2 H 1.331 0.030 2 772 85 91 LEU HB3 H 0.507 0.030 2 773 85 91 LEU HG H 1.282 0.030 1 774 85 91 LEU HD1 H 0.740 0.030 1 775 85 91 LEU HD2 H 0.530 0.030 1 776 85 91 LEU C C 176.110 0.300 1 777 85 91 LEU CA C 54.278 0.300 1 778 85 91 LEU CB C 45.037 0.300 1 779 85 91 LEU CG C 26.920 0.300 1 780 85 91 LEU CD1 C 22.788 0.300 2 781 85 91 LEU CD2 C 27.000 0.300 2 782 85 91 LEU N N 124.155 0.300 1 783 86 92 ASP H H 9.520 0.030 1 784 86 92 ASP HA H 4.248 0.030 1 785 86 92 ASP HB2 H 2.673 0.030 2 786 86 92 ASP HB3 H 2.426 0.030 2 787 86 92 ASP C C 175.142 0.300 1 788 86 92 ASP CA C 56.275 0.300 1 789 86 92 ASP CB C 38.916 0.300 1 790 86 92 ASP N N 128.074 0.300 1 791 87 93 SER H H 8.728 0.030 1 792 87 93 SER HA H 3.891 0.030 1 793 87 93 SER HB2 H 4.116 0.030 2 794 87 93 SER HB3 H 4.032 0.030 2 795 87 93 SER C C 172.881 0.300 1 796 87 93 SER CA C 59.825 0.300 1 797 87 93 SER CB C 61.938 0.300 1 798 87 93 SER N N 105.782 0.300 1 799 88 94 LYS H H 7.458 0.030 1 800 88 94 LYS HA H 4.633 0.030 1 801 88 94 LYS HB2 H 1.799 0.030 2 802 88 94 LYS HB3 H 1.601 0.030 2 803 88 94 LYS HG2 H 1.439 0.030 2 804 88 94 LYS HG3 H 1.320 0.030 2 805 88 94 LYS HD2 H 1.647 0.030 2 806 88 94 LYS HD3 H 1.606 0.030 2 807 88 94 LYS HE2 H 2.818 0.030 2 808 88 94 LYS HE3 H 2.693 0.030 2 809 88 94 LYS C C 174.988 0.300 1 810 88 94 LYS CA C 53.469 0.300 1 811 88 94 LYS CB C 35.272 0.300 1 812 88 94 LYS CG C 24.152 0.300 1 813 88 94 LYS CD C 27.742 0.300 1 814 88 94 LYS CE C 42.227 0.300 1 815 88 94 LYS N N 120.766 0.300 1 816 89 95 THR H H 8.499 0.030 1 817 89 95 THR HA H 4.737 0.030 1 818 89 95 THR HB H 4.121 0.030 1 819 89 95 THR HG2 H 1.318 0.030 1 820 89 95 THR C C 174.928 0.300 1 821 89 95 THR CA C 62.822 0.300 1 822 89 95 THR CB C 68.604 0.300 1 823 89 95 THR CG2 C 22.328 0.300 1 824 89 95 THR N N 120.041 0.300 1 825 90 96 ILE H H 8.089 0.030 1 826 90 96 ILE HA H 4.633 0.030 1 827 90 96 ILE HB H 1.552 0.030 1 828 90 96 ILE HG12 H 0.649 0.030 2 829 90 96 ILE HG13 H 1.050 0.030 2 830 90 96 ILE HG2 H 0.772 0.030 1 831 90 96 ILE HD1 H 0.490 0.030 1 832 90 96 ILE C C 174.866 0.300 1 833 90 96 ILE CA C 60.712 0.300 1 834 90 96 ILE CB C 39.995 0.300 1 835 90 96 ILE CG1 C 26.227 0.300 1 836 90 96 ILE CG2 C 18.647 0.300 1 837 90 96 ILE CD1 C 14.183 0.300 1 838 90 96 ILE N N 121.618 0.300 1 839 91 97 ASP H H 8.228 0.030 1 840 91 97 ASP HA H 5.291 0.030 1 841 91 97 ASP HB2 H 2.409 0.030 2 842 91 97 ASP HB3 H 2.799 0.030 2 843 91 97 ASP C C 173.123 0.300 1 844 91 97 ASP CA C 50.861 0.300 1 845 91 97 ASP CB C 41.492 0.300 1 846 91 97 ASP N N 117.312 0.300 1 847 92 98 PRO HA H 5.279 0.030 1 848 92 98 PRO HB2 H 1.668 0.030 2 849 92 98 PRO HB3 H 1.822 0.030 2 850 92 98 PRO HG2 H 1.660 0.030 2 851 92 98 PRO HG3 H 1.207 0.030 2 852 92 98 PRO HD2 H 3.955 0.030 2 853 92 98 PRO HD3 H 3.606 0.030 2 854 92 98 PRO C C 176.007 0.300 1 855 92 98 PRO CA C 61.159 0.300 1 856 92 98 PRO CB C 32.668 0.300 1 857 92 98 PRO CG C 27.589 0.300 1 858 92 98 PRO CD C 50.097 0.300 1 859 93 99 LYS H H 9.671 0.030 1 860 93 99 LYS HA H 4.678 0.030 1 861 93 99 LYS HB2 H 1.862 0.030 2 862 93 99 LYS HB3 H 2.060 0.030 2 863 93 99 LYS HG2 H 1.563 0.030 1 864 93 99 LYS HG3 H 1.563 0.030 1 865 93 99 LYS HD2 H 1.791 0.030 2 866 93 99 LYS HD3 H 1.854 0.030 2 867 93 99 LYS HE2 H 3.061 0.030 1 868 93 99 LYS HE3 H 3.061 0.030 1 869 93 99 LYS C C 175.385 0.300 1 870 93 99 LYS CA C 55.927 0.300 1 871 93 99 LYS CB C 35.630 0.300 1 872 93 99 LYS CG C 23.660 0.300 1 873 93 99 LYS CD C 29.158 0.300 1 874 93 99 LYS CE C 42.400 0.300 1 875 93 99 LYS N N 121.514 0.300 1 876 94 100 VAL H H 9.000 0.030 1 877 94 100 VAL HA H 3.838 0.030 1 878 94 100 VAL HB H 2.097 0.030 1 879 94 100 VAL HG1 H 1.106 0.030 1 880 94 100 VAL HG2 H 1.153 0.030 1 881 94 100 VAL C C 176.513 0.300 1 882 94 100 VAL CA C 65.885 0.300 1 883 94 100 VAL CB C 31.839 0.300 1 884 94 100 VAL CG1 C 22.617 0.300 2 885 94 100 VAL CG2 C 21.807 0.300 2 886 94 100 VAL N N 122.134 0.300 1 887 95 101 ALA H H 8.412 0.030 1 888 95 101 ALA HA H 5.716 0.030 1 889 95 101 ALA HB H 1.405 0.030 1 890 95 101 ALA C C 178.177 0.300 1 891 95 101 ALA CA C 51.218 0.300 1 892 95 101 ALA CB C 18.874 0.300 1 893 95 101 ALA N N 128.424 0.300 1 894 96 102 PHE H H 9.442 0.030 1 895 96 102 PHE HA H 5.329 0.030 1 896 96 102 PHE HB2 H 2.970 0.030 2 897 96 102 PHE HB3 H 3.113 0.030 2 898 96 102 PHE HD1 H 7.044 0.030 1 899 96 102 PHE HD2 H 7.044 0.030 1 900 96 102 PHE HE1 H 6.646 0.030 1 901 96 102 PHE HE2 H 6.646 0.030 1 902 96 102 PHE HZ H 6.355 0.030 1 903 96 102 PHE C C 174.262 0.300 1 904 96 102 PHE CA C 53.585 0.300 1 905 96 102 PHE CB C 38.314 0.300 1 906 96 102 PHE CD1 C 132.014 0.300 1 907 96 102 PHE CD2 C 132.014 0.300 1 908 96 102 PHE CE1 C 130.423 0.300 1 909 96 102 PHE CE2 C 130.423 0.300 1 910 96 102 PHE CZ C 128.699 0.300 1 911 96 102 PHE N N 124.188 0.300 1 912 97 103 PRO HA H 4.647 0.030 1 913 97 103 PRO HB2 H 1.934 0.030 2 914 97 103 PRO HB3 H 2.330 0.030 2 915 97 103 PRO HG2 H 2.042 0.030 1 916 97 103 PRO HG3 H 2.042 0.030 1 917 97 103 PRO HD2 H 3.832 0.030 2 918 97 103 PRO HD3 H 3.936 0.030 2 919 97 103 PRO C C 176.122 0.300 1 920 97 103 PRO CA C 62.903 0.300 1 921 97 103 PRO CB C 32.493 0.300 1 922 97 103 PRO CG C 27.366 0.300 1 923 97 103 PRO CD C 50.899 0.300 1 924 98 104 ARG H H 8.397 0.030 1 925 98 104 ARG HA H 4.153 0.030 1 926 98 104 ARG HB2 H 1.553 0.030 2 927 98 104 ARG HB3 H 1.411 0.030 2 928 98 104 ARG HG2 H 1.290 0.030 2 929 98 104 ARG HG3 H 1.220 0.030 2 930 98 104 ARG HD2 H 2.846 0.030 2 931 98 104 ARG HD3 H 2.759 0.030 2 932 98 104 ARG C C 176.518 0.300 1 933 98 104 ARG CA C 57.204 0.300 1 934 98 104 ARG CB C 30.731 0.300 1 935 98 104 ARG CG C 27.768 0.300 1 936 98 104 ARG CD C 43.473 0.300 1 937 98 104 ARG N N 120.828 0.300 1 938 99 105 ARG H H 8.630 0.030 1 939 99 105 ARG HA H 4.311 0.030 1 940 99 105 ARG HB2 H 1.821 0.030 2 941 99 105 ARG HB3 H 1.758 0.030 2 942 99 105 ARG HG2 H 1.635 0.030 1 943 99 105 ARG HG3 H 1.635 0.030 1 944 99 105 ARG HD2 H 3.139 0.030 2 945 99 105 ARG HD3 H 3.192 0.030 2 946 99 105 ARG C C 176.069 0.300 1 947 99 105 ARG CA C 55.795 0.300 1 948 99 105 ARG CB C 31.101 0.300 1 949 99 105 ARG CG C 27.100 0.300 1 950 99 105 ARG CD C 43.301 0.300 1 951 99 105 ARG N N 123.751 0.300 1 952 100 106 ALA H H 8.462 0.030 1 953 100 106 ALA HA H 4.314 0.030 1 954 100 106 ALA HB H 1.340 0.030 1 955 100 106 ALA C C 177.180 0.300 1 956 100 106 ALA CA C 52.196 0.300 1 957 100 106 ALA CB C 19.167 0.300 1 958 100 106 ALA N N 126.219 0.300 1 959 101 107 GLN H H 8.353 0.030 1 960 101 107 GLN HA H 4.600 0.030 1 961 101 107 GLN HB2 H 1.929 0.030 2 962 101 107 GLN HB3 H 2.077 0.030 2 963 101 107 GLN HG2 H 2.376 0.030 1 964 101 107 GLN HG3 H 2.376 0.030 1 965 101 107 GLN HE21 H 6.866 0.030 2 966 101 107 GLN HE22 H 7.529 0.030 2 967 101 107 GLN C C 174.044 0.300 1 968 101 107 GLN CA C 53.490 0.300 1 969 101 107 GLN CB C 29.032 0.300 1 970 101 107 GLN CG C 33.402 0.300 1 971 101 107 GLN N N 121.285 0.300 1 972 101 107 GLN NE2 N 112.292 0.300 1 973 102 108 PRO HA H 4.392 0.030 1 974 102 108 PRO HB2 H 1.960 0.030 2 975 102 108 PRO HB3 H 2.267 0.030 2 976 102 108 PRO HG2 H 1.974 0.030 2 977 102 108 PRO HG3 H 2.031 0.030 2 978 102 108 PRO HD2 H 3.748 0.030 2 979 102 108 PRO HD3 H 3.656 0.030 2 980 102 108 PRO C C 175.879 0.300 1 981 102 108 PRO CA C 63.349 0.300 1 982 102 108 PRO CB C 31.970 0.300 1 983 102 108 PRO CG C 27.255 0.300 1 984 102 108 PRO CD C 50.648 0.300 1 985 103 109 LYS H H 7.907 0.030 1 986 103 109 LYS HA H 4.127 0.030 1 987 103 109 LYS HB2 H 1.705 0.030 2 988 103 109 LYS HB3 H 1.801 0.030 2 989 103 109 LYS HG2 H 1.405 0.030 1 990 103 109 LYS HG3 H 1.405 0.030 1 991 103 109 LYS HD2 H 1.674 0.030 1 992 103 109 LYS HD3 H 1.674 0.030 1 993 103 109 LYS HE2 H 3.052 0.030 1 994 103 109 LYS HE3 H 3.052 0.030 1 995 103 109 LYS C C 181.287 0.300 1 996 103 109 LYS CA C 57.665 0.300 1 997 103 109 LYS CB C 33.802 0.300 1 998 103 109 LYS CG C 24.757 0.300 1 999 103 109 LYS CD C 29.186 0.300 1 1000 103 109 LYS CE C 42.725 0.300 1 1001 103 109 LYS N N 126.368 0.300 1 stop_ save_