data_26853 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Identification and structural characterization of LytU ; _BMRB_accession_number 26853 _BMRB_flat_file_name bmr26853.str _Entry_type original _Submission_date 2016-07-14 _Accession_date 2016-07-14 _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 Tossavainen Helena . . 2 Raulinaitis Vytas . . 3 Permi Perttu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 805 "13C chemical shifts" 467 "15N chemical shifts" 136 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-23 original BMRB . stop_ _Original_release_date 2016-07-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Identification and structural characterization of LytU, a unique peptidoglycan endopeptidase from the lysostaphin family ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28729697 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Raulinaitis Vytas . . 2 Tossavainen Helena . . 3 Aitio Olli . . 4 Juuti Jarmo T. . 5 Hiramatsu Keiichi . . 6 Kontinen Vesa . . 7 Permi Perttu . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 7 _Journal_issue 1 _Journal_ISSN 2045-2322 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6020 _Page_last 6020 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name LytU _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LytU $LytU 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_LytU _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LytU _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 145 _Mol_residue_sequence ; GSKWEDFFRGSRITETFGKY QHSPFDGKHYGIDFALPKGT PIKAPTNGKVTRIFNNELGG KVLQIAEDNGEYHQWYLHLD KYNVKVGDRVKAGDIIAYSG NTGIQTTGAHLHFQRMKGGV GNAYAEDPKPFIDQLPDGER SLYDL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 LYS 4 4 TRP 5 5 GLU 6 6 ASP 7 7 PHE 8 8 PHE 9 9 ARG 10 10 GLY 11 11 SER 12 12 ARG 13 13 ILE 14 14 THR 15 15 GLU 16 16 THR 17 17 PHE 18 18 GLY 19 19 LYS 20 20 TYR 21 21 GLN 22 22 HIS 23 23 SER 24 24 PRO 25 25 PHE 26 26 ASP 27 27 GLY 28 28 LYS 29 29 HIS 30 30 TYR 31 31 GLY 32 32 ILE 33 33 ASP 34 34 PHE 35 35 ALA 36 36 LEU 37 37 PRO 38 38 LYS 39 39 GLY 40 40 THR 41 41 PRO 42 42 ILE 43 43 LYS 44 44 ALA 45 45 PRO 46 46 THR 47 47 ASN 48 48 GLY 49 49 LYS 50 50 VAL 51 51 THR 52 52 ARG 53 53 ILE 54 54 PHE 55 55 ASN 56 56 ASN 57 57 GLU 58 58 LEU 59 59 GLY 60 60 GLY 61 61 LYS 62 62 VAL 63 63 LEU 64 64 GLN 65 65 ILE 66 66 ALA 67 67 GLU 68 68 ASP 69 69 ASN 70 70 GLY 71 71 GLU 72 72 TYR 73 73 HIS 74 74 GLN 75 75 TRP 76 76 TYR 77 77 LEU 78 78 HIS 79 79 LEU 80 80 ASP 81 81 LYS 82 82 TYR 83 83 ASN 84 84 VAL 85 85 LYS 86 86 VAL 87 87 GLY 88 88 ASP 89 89 ARG 90 90 VAL 91 91 LYS 92 92 ALA 93 93 GLY 94 94 ASP 95 95 ILE 96 96 ILE 97 97 ALA 98 98 TYR 99 99 SER 100 100 GLY 101 101 ASN 102 102 THR 103 103 GLY 104 104 ILE 105 105 GLN 106 106 THR 107 107 THR 108 108 GLY 109 109 ALA 110 110 HIS 111 111 LEU 112 112 HIS 113 113 PHE 114 114 GLN 115 115 ARG 116 116 MET 117 117 LYS 118 118 GLY 119 119 GLY 120 120 VAL 121 121 GLY 122 122 ASN 123 123 ALA 124 124 TYR 125 125 ALA 126 126 GLU 127 127 ASP 128 128 PRO 129 129 LYS 130 130 PRO 131 131 PHE 132 132 ILE 133 133 ASP 134 134 GLN 135 135 LEU 136 136 PRO 137 137 ASP 138 138 GLY 139 139 GLU 140 140 ARG 141 141 SER 142 142 LEU 143 143 TYR 144 144 ASP 145 145 LEU 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 $LytU firmicutes 1280 Bacteria . Staphylococcus aureus 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 $LytU 'recombinant technology' . Escherichia coli . pGEX-2T 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 $LytU 0.5 mM '[U-13C; U-15N]' Bis-Tris 20 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 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 pH 6.5 . pH pressure 1 . atm temperature 273 . 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 carbon' ppm 0 internal indirect . . . 0.25144953 water H 1 protons ppm 4.67 internal direct . . . 1 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 internal 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 aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D HBHA(CO)NH' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' '3D 1H-15N NOESY' '3D 1H-13C 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 LytU _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 2 2 SER HA H 4.497 0.02 1 2 2 2 SER HB2 H 3.811 0.02 2 3 2 2 SER HB3 H 3.772 0.02 2 4 2 2 SER CA C 58.125 0.20 1 5 2 2 SER CB C 64.251 0.20 1 6 3 3 LYS H H 8.465 0.02 1 7 3 3 LYS HA H 4.240 0.02 1 8 3 3 LYS HB2 H 1.648 0.02 1 9 3 3 LYS HB3 H 1.648 0.02 1 10 3 3 LYS HG2 H 1.210 0.02 1 11 3 3 LYS HG3 H 1.210 0.02 1 12 3 3 LYS HD2 H 1.554 0.02 1 13 3 3 LYS HD3 H 1.554 0.02 1 14 3 3 LYS HE2 H 2.845 0.02 1 15 3 3 LYS HE3 H 2.845 0.02 1 16 3 3 LYS CA C 56.981 0.20 1 17 3 3 LYS CB C 32.819 0.20 1 18 3 3 LYS CG C 24.411 0.20 1 19 3 3 LYS CD C 29.039 0.20 1 20 3 3 LYS CE C 42.064 0.20 1 21 3 3 LYS N N 123.135 0.20 1 22 4 4 TRP H H 8.117 0.02 1 23 4 4 TRP HA H 4.560 0.02 1 24 4 4 TRP HB2 H 3.283 0.02 2 25 4 4 TRP HB3 H 3.231 0.02 2 26 4 4 TRP HD1 H 7.222 0.02 1 27 4 4 TRP HE1 H 10.093 0.02 1 28 4 4 TRP HE3 H 7.551 0.02 1 29 4 4 TRP HZ2 H 7.421 0.02 1 30 4 4 TRP HZ3 H 7.030 0.02 1 31 4 4 TRP HH2 H 7.158 0.02 1 32 4 4 TRP CA C 58.185 0.20 1 33 4 4 TRP CB C 29.371 0.20 1 34 4 4 TRP CD1 C 127.407 0.20 1 35 4 4 TRP CE3 C 120.683 0.20 1 36 4 4 TRP CZ2 C 114.694 0.20 1 37 4 4 TRP CZ3 C 122.081 0.20 1 38 4 4 TRP CH2 C 124.504 0.20 1 39 4 4 TRP N N 121.344 0.20 1 40 4 4 TRP NE1 N 129.350 0.20 1 41 5 5 GLU H H 8.147 0.02 1 42 5 5 GLU HA H 4.060 0.02 1 43 5 5 GLU HB2 H 1.894 0.02 2 44 5 5 GLU HB3 H 1.816 0.02 2 45 5 5 GLU HG2 H 2.116 0.02 2 46 5 5 GLU HG3 H 2.064 0.02 2 47 5 5 GLU CA C 57.485 0.20 1 48 5 5 GLU CB C 30.208 0.20 1 49 5 5 GLU CG C 36.393 0.20 1 50 5 5 GLU N N 120.782 0.20 1 51 6 6 ASP H H 7.969 0.02 1 52 6 6 ASP HA H 4.427 0.02 1 53 6 6 ASP HB2 H 2.543 0.02 1 54 6 6 ASP HB3 H 2.543 0.02 1 55 6 6 ASP CA C 55.034 0.20 1 56 6 6 ASP CB C 40.993 0.20 1 57 6 6 ASP N N 119.933 0.20 1 58 7 7 PHE H H 7.844 0.02 1 59 7 7 PHE HA H 4.432 0.02 1 60 7 7 PHE HB2 H 2.938 0.02 1 61 7 7 PHE HB3 H 2.938 0.02 1 62 7 7 PHE HD1 H 7.039 0.02 3 63 7 7 PHE HD2 H 7.039 0.02 3 64 7 7 PHE HE1 H 7.279 0.02 3 65 7 7 PHE HE2 H 7.279 0.02 3 66 7 7 PHE CA C 58.430 0.20 1 67 7 7 PHE CB C 39.440 0.20 1 68 7 7 PHE CD1 C 131.557 0.20 3 69 7 7 PHE CD2 C 131.557 0.20 3 70 7 7 PHE CE1 C 131.751 0.20 3 71 7 7 PHE CE2 C 131.751 0.20 3 72 7 7 PHE N N 119.642 0.20 1 73 8 8 PHE H H 8.062 0.02 1 74 8 8 PHE HA H 4.492 0.02 1 75 8 8 PHE HB2 H 3.086 0.02 2 76 8 8 PHE HB3 H 2.939 0.02 2 77 8 8 PHE HD1 H 7.236 0.02 3 78 8 8 PHE HD2 H 7.236 0.02 3 79 8 8 PHE HE1 H 7.247 0.02 3 80 8 8 PHE HE2 H 7.247 0.02 3 81 8 8 PHE CA C 58.303 0.20 1 82 8 8 PHE CB C 39.310 0.20 1 83 8 8 PHE CD1 C 131.720 0.20 3 84 8 8 PHE CD2 C 131.720 0.20 3 85 8 8 PHE CE1 C 129.841 0.20 3 86 8 8 PHE CE2 C 129.841 0.20 3 87 8 8 PHE N N 120.140 0.20 1 88 9 9 ARG H H 8.005 0.02 1 89 9 9 ARG HA H 4.248 0.02 1 90 9 9 ARG HB2 H 1.835 0.02 2 91 9 9 ARG HB3 H 1.693 0.02 2 92 9 9 ARG HG2 H 1.550 0.02 1 93 9 9 ARG HG3 H 1.550 0.02 1 94 9 9 ARG HD2 H 3.136 0.02 1 95 9 9 ARG HD3 H 3.136 0.02 1 96 9 9 ARG HE H 7.322 0.02 1 97 9 9 ARG CA C 56.248 0.20 1 98 9 9 ARG CB C 30.567 0.20 1 99 9 9 ARG CG C 27.170 0.20 1 100 9 9 ARG CD C 43.411 0.20 1 101 9 9 ARG N N 122.308 0.20 1 102 9 9 ARG NE N 84.703 0.20 1 103 10 10 GLY H H 7.716 0.02 1 104 10 10 GLY HA2 H 3.895 0.02 1 105 10 10 GLY HA3 H 3.895 0.02 1 106 10 10 GLY CA C 45.263 0.20 1 107 10 10 GLY N N 108.541 0.20 1 108 11 11 SER H H 8.132 0.02 1 109 11 11 SER HA H 4.605 0.02 1 110 11 11 SER HB2 H 3.973 0.02 2 111 11 11 SER HB3 H 3.700 0.02 2 112 11 11 SER CA C 57.596 0.20 1 113 11 11 SER CB C 64.370 0.20 1 114 11 11 SER N N 114.398 0.20 1 115 12 12 ARG H H 10.164 0.02 1 116 12 12 ARG HB2 H 1.591 0.02 1 117 12 12 ARG HB3 H 1.591 0.02 1 118 12 12 ARG HD2 H 3.070 0.02 1 119 12 12 ARG HD3 H 3.070 0.02 1 120 12 12 ARG CA C 54.780 0.20 1 121 12 12 ARG CB C 30.141 0.20 1 122 12 12 ARG N N 128.460 0.20 1 123 13 13 ILE H H 8.368 0.02 1 124 13 13 ILE HA H 4.365 0.02 1 125 13 13 ILE HB H 1.698 0.02 1 126 13 13 ILE HG12 H 1.828 0.02 2 127 13 13 ILE HG13 H 0.448 0.02 2 128 13 13 ILE HG2 H 0.708 0.02 1 129 13 13 ILE HD1 H 0.901 0.02 1 130 13 13 ILE CA C 62.849 0.20 1 131 13 13 ILE CB C 38.477 0.20 1 132 13 13 ILE CG2 C 17.245 0.20 1 133 13 13 ILE CD1 C 13.884 0.20 1 134 13 13 ILE N N 122.897 0.20 1 135 14 14 THR H H 8.367 0.02 1 136 14 14 THR HA H 4.451 0.02 1 137 14 14 THR HB H 4.140 0.02 1 138 14 14 THR HG2 H 1.137 0.02 1 139 14 14 THR CA C 61.261 0.20 1 140 14 14 THR CB C 69.555 0.20 1 141 14 14 THR CG2 C 22.586 0.20 1 142 14 14 THR N N 118.654 0.20 1 143 15 15 GLU HA H 4.710 0.02 1 144 15 15 GLU HB2 H 2.068 0.02 2 145 15 15 GLU HB3 H 1.944 0.02 2 146 15 15 GLU CA C 53.675 0.20 1 147 15 15 GLU CB C 33.691 0.20 1 148 16 16 THR CA C 60.633 0.20 1 149 17 17 PHE H H 8.954 0.02 1 150 17 17 PHE HA H 4.425 0.02 1 151 17 17 PHE HB2 H 3.059 0.02 2 152 17 17 PHE HB3 H 2.840 0.02 2 153 17 17 PHE HD1 H 7.038 0.02 3 154 17 17 PHE HD2 H 7.038 0.02 3 155 17 17 PHE CA C 59.181 0.20 1 156 17 17 PHE CB C 40.008 0.20 1 157 17 17 PHE N N 123.597 0.20 1 158 20 20 TYR H H 8.220 0.02 1 159 20 20 TYR HA H 4.393 0.02 1 160 20 20 TYR HB2 H 2.893 0.02 2 161 20 20 TYR HB3 H 2.768 0.02 2 162 20 20 TYR HD1 H 6.979 0.02 3 163 20 20 TYR HD2 H 6.979 0.02 3 164 20 20 TYR HE1 H 6.656 0.02 3 165 20 20 TYR HE2 H 6.656 0.02 3 166 20 20 TYR CB C 38.968 0.20 1 167 20 20 TYR CD1 C 132.927 0.20 3 168 20 20 TYR CD2 C 132.927 0.20 3 169 20 20 TYR CE1 C 118.027 0.20 3 170 20 20 TYR CE2 C 118.027 0.20 3 171 20 20 TYR N N 121.094 0.20 1 172 21 21 GLN H H 8.358 0.02 1 173 21 21 GLN HA H 4.525 0.02 1 174 21 21 GLN HB2 H 1.945 0.02 2 175 21 21 GLN HB3 H 1.833 0.02 2 176 21 21 GLN HG2 H 2.134 0.02 2 177 21 21 GLN HG3 H 2.045 0.02 2 178 21 21 GLN CA C 53.438 0.20 1 179 21 21 GLN CB C 33.539 0.20 1 180 21 21 GLN CG C 35.698 0.20 1 181 22 22 HIS HA H 4.771 0.02 1 182 22 22 HIS HB2 H 3.285 0.02 2 183 22 22 HIS HB3 H 3.001 0.02 2 184 22 22 HIS HD2 H 7.107 0.02 1 185 22 22 HIS CA C 55.514 0.20 1 186 22 22 HIS CB C 29.936 0.20 1 187 23 23 SER H H 7.538 0.02 1 188 23 23 SER HA H 4.671 0.02 1 189 23 23 SER HB2 H 3.314 0.02 2 190 23 23 SER HB3 H 3.210 0.02 2 191 23 23 SER CA C 55.796 0.20 1 192 23 23 SER CB C 64.510 0.20 1 193 23 23 SER N N 115.085 0.20 1 194 24 24 PRO HA H 4.337 0.02 1 195 24 24 PRO HB2 H 1.974 0.02 2 196 24 24 PRO HB3 H 1.653 0.02 2 197 24 24 PRO HG2 H 1.792 0.02 2 198 24 24 PRO HG3 H 1.512 0.02 2 199 24 24 PRO HD2 H 3.574 0.02 2 200 24 24 PRO HD3 H 3.347 0.02 2 201 24 24 PRO CA C 63.507 0.20 1 202 24 24 PRO CB C 31.191 0.20 1 203 24 24 PRO CG C 26.849 0.20 1 204 24 24 PRO CD C 50.507 0.20 1 205 26 26 ASP HA H 4.612 0.02 1 206 26 26 ASP HB2 H 2.666 0.02 1 207 26 26 ASP HB3 H 2.666 0.02 1 208 26 26 ASP CA C 54.094 0.20 1 209 26 26 ASP CB C 41.727 0.20 1 210 27 27 GLY H H 7.936 0.02 1 211 27 27 GLY HA2 H 3.953 0.02 2 212 27 27 GLY HA3 H 3.856 0.02 2 213 27 27 GLY CA C 45.379 0.20 1 214 27 27 GLY N N 108.246 0.20 1 215 28 28 LYS H H 7.972 0.02 1 216 28 28 LYS CA C 55.899 0.20 1 217 28 28 LYS CB C 33.461 0.20 1 218 28 28 LYS N N 119.945 0.20 1 219 29 29 HIS HA H 4.672 0.02 1 220 29 29 HIS HB2 H 3.181 0.02 2 221 29 29 HIS HB3 H 3.035 0.02 2 222 29 29 HIS HD2 H 7.059 0.02 1 223 29 29 HIS CA C 55.779 0.20 1 224 29 29 HIS CB C 30.207 0.20 1 225 29 29 HIS CD2 C 120.255 0.20 1 226 30 30 TYR HB2 H 3.131 0.02 2 227 30 30 TYR HB3 H 2.613 0.02 2 228 30 30 TYR HD1 H 7.037 0.02 3 229 30 30 TYR HD2 H 7.037 0.02 3 230 30 30 TYR HE1 H 6.719 0.02 3 231 30 30 TYR HE2 H 6.719 0.02 3 232 30 30 TYR CB C 38.281 0.20 1 233 30 30 TYR CD1 C 133.206 0.20 3 234 30 30 TYR CD2 C 133.206 0.20 3 235 30 30 TYR CE1 C 118.132 0.20 3 236 30 30 TYR CE2 C 118.132 0.20 3 237 31 31 GLY H H 5.709 0.02 1 238 31 31 GLY HA2 H 3.749 0.02 1 239 31 31 GLY HA3 H 3.749 0.02 1 240 31 31 GLY CA C 45.748 0.20 1 241 31 31 GLY N N 105.137 0.20 1 242 32 32 ILE H H 8.471 0.02 1 243 32 32 ILE HA H 4.591 0.02 1 244 32 32 ILE HB H 1.577 0.02 1 245 32 32 ILE HG12 H 1.577 0.02 1 246 32 32 ILE HG13 H 1.577 0.02 1 247 32 32 ILE HG2 H 0.782 0.02 1 248 32 32 ILE HD1 H 0.889 0.02 1 249 32 32 ILE CA C 59.764 0.20 1 250 32 32 ILE CB C 42.382 0.20 1 251 32 32 ILE CG2 C 18.012 0.20 1 252 32 32 ILE CD1 C 14.811 0.20 1 253 32 32 ILE N N 119.078 0.20 1 254 33 33 ASP HA H 6.045 0.02 1 255 33 33 ASP HB2 H 2.593 0.02 2 256 33 33 ASP HB3 H 2.466 0.02 2 257 33 33 ASP CA C 52.747 0.20 1 258 33 33 ASP CB C 44.589 0.20 1 259 34 34 PHE H H 9.300 0.02 1 260 34 34 PHE HA H 5.081 0.02 1 261 34 34 PHE HB2 H 2.837 0.02 2 262 34 34 PHE HB3 H 2.572 0.02 2 263 34 34 PHE HD1 H 7.152 0.02 3 264 34 34 PHE HD2 H 7.152 0.02 3 265 34 34 PHE HE1 H 7.218 0.02 3 266 34 34 PHE HE2 H 7.218 0.02 3 267 34 34 PHE CA C 55.656 0.20 1 268 34 34 PHE CB C 41.960 0.20 1 269 34 34 PHE CD1 C 131.978 0.20 3 270 34 34 PHE CD2 C 131.978 0.20 3 271 34 34 PHE CE1 C 131.056 0.20 3 272 34 34 PHE CE2 C 131.056 0.20 3 273 34 34 PHE N N 118.024 0.20 1 274 35 35 ALA H H 9.012 0.02 1 275 35 35 ALA HA H 4.481 0.02 1 276 35 35 ALA HB H 1.348 0.02 1 277 35 35 ALA CA C 52.459 0.20 1 278 35 35 ALA CB C 17.636 0.20 1 279 35 35 ALA N N 129.080 0.20 1 280 36 36 LEU H H 7.166 0.02 1 281 36 36 LEU HA H 4.675 0.02 1 282 36 36 LEU HB2 H 1.306 0.02 2 283 36 36 LEU HB3 H 1.266 0.02 2 284 36 36 LEU HG H 1.270 0.02 1 285 36 36 LEU HD1 H 0.531 0.02 2 286 36 36 LEU HD2 H 0.025 0.02 2 287 36 36 LEU CA C 51.020 0.20 1 288 36 36 LEU CB C 44.474 0.20 1 289 36 36 LEU CG C 26.208 0.20 1 290 36 36 LEU CD1 C 26.156 0.20 2 291 36 36 LEU CD2 C 21.973 0.20 2 292 36 36 LEU N N 124.870 0.20 1 293 37 37 PRO HA H 4.286 0.02 1 294 37 37 PRO HB2 H 2.234 0.02 2 295 37 37 PRO HB3 H 1.671 0.02 2 296 37 37 PRO HG2 H 1.904 0.02 1 297 37 37 PRO HG3 H 1.904 0.02 1 298 37 37 PRO HD2 H 3.574 0.02 2 299 37 37 PRO HD3 H 3.476 0.02 2 300 37 37 PRO CA C 61.688 0.20 1 301 37 37 PRO CB C 31.878 0.20 1 302 37 37 PRO CG C 27.189 0.20 1 303 37 37 PRO CD C 50.312 0.20 1 304 38 38 LYS H H 8.559 0.02 1 305 38 38 LYS HA H 3.852 0.02 1 306 38 38 LYS HB2 H 1.681 0.02 2 307 38 38 LYS HB3 H 1.583 0.02 2 308 38 38 LYS HG2 H 1.475 0.02 2 309 38 38 LYS HG3 H 1.318 0.02 2 310 38 38 LYS HD2 H 1.668 0.02 2 311 38 38 LYS HD3 H 1.623 0.02 2 312 38 38 LYS HE2 H 2.949 0.02 1 313 38 38 LYS HE3 H 2.949 0.02 1 314 38 38 LYS CA C 58.209 0.20 1 315 38 38 LYS CB C 32.107 0.20 1 316 38 38 LYS CG C 24.849 0.20 1 317 38 38 LYS CD C 29.534 0.20 1 318 38 38 LYS CE C 41.410 0.20 1 319 38 38 LYS N N 123.623 0.20 1 320 39 39 GLY H H 9.429 0.02 1 321 39 39 GLY HA2 H 4.309 0.02 2 322 39 39 GLY HA3 H 3.771 0.02 2 323 39 39 GLY CA C 45.249 0.20 1 324 39 39 GLY N N 114.794 0.20 1 325 40 40 THR H H 8.143 0.02 1 326 40 40 THR HA H 4.415 0.02 1 327 40 40 THR HB H 4.424 0.02 1 328 40 40 THR HG2 H 1.325 0.02 1 329 40 40 THR CA C 63.220 0.20 1 330 40 40 THR CB C 69.161 0.20 1 331 40 40 THR CG2 C 21.525 0.20 1 332 40 40 THR N N 121.559 0.20 1 333 41 41 PRO HA H 4.221 0.02 1 334 41 41 PRO HB2 H 2.195 0.02 2 335 41 41 PRO HB3 H 1.933 0.02 2 336 41 41 PRO HG2 H 2.473 0.02 2 337 41 41 PRO HG3 H 2.189 0.02 2 338 41 41 PRO HD2 H 4.492 0.02 2 339 41 41 PRO HD3 H 4.272 0.02 2 340 41 41 PRO CA C 63.658 0.20 1 341 41 41 PRO CB C 32.535 0.20 1 342 41 41 PRO CG C 28.306 0.20 1 343 41 41 PRO CD C 51.959 0.20 1 344 42 42 ILE H H 8.444 0.02 1 345 42 42 ILE HA H 4.666 0.02 1 346 42 42 ILE HB H 1.379 0.02 1 347 42 42 ILE HG12 H 1.394 0.02 2 348 42 42 ILE HG13 H 1.246 0.02 2 349 42 42 ILE HG2 H 0.869 0.02 1 350 42 42 ILE HD1 H 0.731 0.02 1 351 42 42 ILE CA C 57.477 0.20 1 352 42 42 ILE CB C 38.232 0.20 1 353 42 42 ILE CG1 C 26.406 0.20 1 354 42 42 ILE CG2 C 17.542 0.20 1 355 42 42 ILE CD1 C 13.151 0.20 1 356 42 42 ILE N N 124.796 0.20 1 357 43 43 LYS H H 7.908 0.02 1 358 43 43 LYS HA H 4.848 0.02 1 359 43 43 LYS HB2 H 1.382 0.02 2 360 43 43 LYS HB3 H 1.121 0.02 2 361 43 43 LYS HG2 H 1.086 0.02 2 362 43 43 LYS HG3 H 0.758 0.02 2 363 43 43 LYS HD2 H 1.442 0.02 2 364 43 43 LYS HD3 H 1.341 0.02 2 365 43 43 LYS HE2 H 2.551 0.02 2 366 43 43 LYS HE3 H 2.308 0.02 2 367 43 43 LYS CA C 53.430 0.20 1 368 43 43 LYS CB C 34.920 0.20 1 369 43 43 LYS CG C 25.196 0.20 1 370 43 43 LYS CD C 29.047 0.20 1 371 43 43 LYS CE C 41.974 0.20 1 372 43 43 LYS N N 126.715 0.20 1 373 44 44 ALA H H 8.479 0.02 1 374 44 44 ALA HA H 4.490 0.02 1 375 44 44 ALA HB H 1.403 0.02 1 376 44 44 ALA CA C 49.360 0.20 1 377 44 44 ALA CB C 17.973 0.20 1 378 44 44 ALA N N 120.070 0.20 1 379 45 45 PRO HA H 4.381 0.02 1 380 45 45 PRO HB2 H 2.029 0.02 2 381 45 45 PRO HB3 H 1.844 0.02 2 382 45 45 PRO HG2 H 2.237 0.02 2 383 45 45 PRO HG3 H 2.045 0.02 2 384 45 45 PRO HD2 H 4.633 0.02 2 385 45 45 PRO HD3 H 4.281 0.02 2 386 45 45 PRO CA C 63.664 0.20 1 387 45 45 PRO CB C 33.058 0.20 1 388 45 45 PRO CG C 26.744 0.20 1 389 45 45 PRO CD C 52.014 0.20 1 390 46 46 THR H H 7.596 0.02 1 391 46 46 THR HA H 4.625 0.02 1 392 46 46 THR HB H 4.465 0.02 1 393 46 46 THR HG2 H 1.189 0.02 1 394 46 46 THR CA C 59.262 0.20 1 395 46 46 THR CB C 73.335 0.20 1 396 46 46 THR CG2 C 20.527 0.20 1 397 46 46 THR N N 106.529 0.20 1 398 47 47 ASN H H 8.637 0.02 1 399 47 47 ASN HA H 4.991 0.02 1 400 47 47 ASN HB2 H 3.029 0.02 2 401 47 47 ASN HB3 H 2.768 0.02 2 402 47 47 ASN HD21 H 7.710 0.02 2 403 47 47 ASN HD22 H 6.826 0.02 2 404 47 47 ASN CA C 52.907 0.20 1 405 47 47 ASN CB C 38.258 0.20 1 406 47 47 ASN N N 117.852 0.20 1 407 47 47 ASN ND2 N 111.909 0.20 1 408 48 48 GLY H H 8.703 0.02 1 409 48 48 GLY HA2 H 4.261 0.02 2 410 48 48 GLY HA3 H 3.979 0.02 2 411 48 48 GLY CA C 46.938 0.20 1 412 48 48 GLY N N 111.117 0.20 1 413 49 49 LYS H H 8.658 0.02 1 414 49 49 LYS HA H 5.317 0.02 1 415 49 49 LYS HB2 H 1.734 0.02 1 416 49 49 LYS HB3 H 1.734 0.02 1 417 49 49 LYS HG2 H 1.257 0.02 1 418 49 49 LYS HG3 H 1.257 0.02 1 419 49 49 LYS HD2 H 1.615 0.02 1 420 49 49 LYS HD3 H 1.615 0.02 1 421 49 49 LYS HE2 H 2.922 0.02 1 422 49 49 LYS HE3 H 2.922 0.02 1 423 49 49 LYS CA C 54.476 0.20 1 424 49 49 LYS CB C 36.466 0.20 1 425 49 49 LYS CG C 24.801 0.20 1 426 49 49 LYS CD C 29.289 0.20 1 427 49 49 LYS CE C 41.899 0.20 1 428 49 49 LYS N N 121.719 0.20 1 429 50 50 VAL H H 9.070 0.02 1 430 50 50 VAL HA H 4.317 0.02 1 431 50 50 VAL HB H 2.470 0.02 1 432 50 50 VAL HG1 H 0.991 0.02 2 433 50 50 VAL HG2 H 0.834 0.02 2 434 50 50 VAL CA C 63.542 0.20 1 435 50 50 VAL CB C 31.240 0.20 1 436 50 50 VAL CG1 C 21.316 0.20 2 437 50 50 VAL CG2 C 22.282 0.20 2 438 50 50 VAL N N 125.527 0.20 1 439 51 51 THR H H 8.978 0.02 1 440 51 51 THR HA H 4.574 0.02 1 441 51 51 THR HB H 4.260 0.02 1 442 51 51 THR HG2 H 1.299 0.02 1 443 51 51 THR CA C 61.999 0.20 1 444 51 51 THR CB C 69.761 0.20 1 445 51 51 THR CG2 C 23.994 0.20 1 446 51 51 THR N N 121.544 0.20 1 447 52 52 ARG H H 7.930 0.02 1 448 52 52 ARG HA H 4.411 0.02 1 449 52 52 ARG HB2 H 1.860 0.02 2 450 52 52 ARG HB3 H 1.714 0.02 2 451 52 52 ARG HG2 H 1.886 0.02 2 452 52 52 ARG HG3 H 1.517 0.02 2 453 52 52 ARG HD2 H 2.946 0.02 2 454 52 52 ARG HD3 H 2.573 0.02 2 455 52 52 ARG CA C 58.251 0.20 1 456 52 52 ARG CB C 35.223 0.20 1 457 52 52 ARG CG C 29.011 0.20 1 458 52 52 ARG CD C 43.724 0.20 1 459 52 52 ARG N N 120.367 0.20 1 460 53 53 ILE H H 8.125 0.02 1 461 53 53 ILE HA H 4.434 0.02 1 462 53 53 ILE HB H 1.350 0.02 1 463 53 53 ILE HG12 H 1.333 0.02 2 464 53 53 ILE HG13 H 0.656 0.02 2 465 53 53 ILE HG2 H 0.270 0.02 1 466 53 53 ILE HD1 H 0.452 0.02 1 467 53 53 ILE CA C 62.176 0.20 1 468 53 53 ILE CB C 41.257 0.20 1 469 53 53 ILE CG1 C 28.636 0.20 1 470 53 53 ILE CG2 C 15.982 0.20 1 471 53 53 ILE CD1 C 13.869 0.20 1 472 53 53 ILE N N 125.243 0.20 1 473 54 54 PHE H H 8.033 0.02 1 474 54 54 PHE HA H 4.937 0.02 1 475 54 54 PHE HB2 H 3.145 0.02 2 476 54 54 PHE HB3 H 3.006 0.02 2 477 54 54 PHE HD1 H 6.675 0.02 3 478 54 54 PHE HD2 H 6.675 0.02 3 479 54 54 PHE HE1 H 6.866 0.02 3 480 54 54 PHE HE2 H 6.866 0.02 3 481 54 54 PHE HZ H 6.275 0.02 1 482 54 54 PHE CA C 56.080 0.20 1 483 54 54 PHE CB C 39.282 0.20 1 484 54 54 PHE CD1 C 131.699 0.20 3 485 54 54 PHE CD2 C 131.699 0.20 3 486 54 54 PHE CE1 C 130.518 0.20 3 487 54 54 PHE CE2 C 130.518 0.20 3 488 54 54 PHE CZ C 129.730 0.20 1 489 54 54 PHE N N 122.300 0.20 1 490 55 55 ASN H H 8.453 0.02 1 491 55 55 ASN HA H 5.605 0.02 1 492 55 55 ASN HB2 H 2.571 0.02 2 493 55 55 ASN HB3 H 2.536 0.02 2 494 55 55 ASN HD21 H 7.436 0.02 2 495 55 55 ASN HD22 H 6.785 0.02 2 496 55 55 ASN CA C 51.412 0.20 1 497 55 55 ASN CB C 41.657 0.20 1 498 55 55 ASN N N 115.935 0.20 1 499 55 55 ASN ND2 N 113.845 0.20 1 500 56 56 ASN H H 8.998 0.02 1 501 56 56 ASN HA H 4.854 0.02 1 502 56 56 ASN HB2 H 2.955 0.02 2 503 56 56 ASN HB3 H 2.436 0.02 2 504 56 56 ASN CA C 52.455 0.20 1 505 56 56 ASN CB C 42.254 0.20 1 506 56 56 ASN N N 120.262 0.20 1 507 57 57 GLU HA H 4.000 0.02 1 508 57 57 GLU HB2 H 2.066 0.02 2 509 57 57 GLU HB3 H 2.014 0.02 2 510 57 57 GLU HG2 H 2.309 0.02 1 511 57 57 GLU HG3 H 2.309 0.02 1 512 57 57 GLU CA C 60.567 0.20 1 513 57 57 GLU CB C 29.558 0.20 1 514 57 57 GLU CG C 36.508 0.20 1 515 58 58 LEU H H 7.844 0.02 1 516 58 58 LEU HA H 4.394 0.02 1 517 58 58 LEU HB2 H 1.706 0.02 2 518 58 58 LEU HB3 H 1.543 0.02 2 519 58 58 LEU HG H 1.662 0.02 1 520 58 58 LEU HD1 H 0.884 0.02 2 521 58 58 LEU HD2 H 0.828 0.02 2 522 58 58 LEU CA C 56.552 0.20 1 523 58 58 LEU CB C 42.371 0.20 1 524 58 58 LEU CG C 27.459 0.20 1 525 58 58 LEU CD1 C 25.029 0.20 1 526 58 58 LEU CD2 C 23.166 0.20 2 527 58 58 LEU N N 117.091 0.20 1 528 59 59 GLY H H 8.631 0.02 1 529 59 59 GLY HA2 H 3.591 0.02 2 530 59 59 GLY HA3 H 3.146 0.02 2 531 59 59 GLY CA C 45.663 0.20 1 532 59 59 GLY N N 106.229 0.20 1 533 60 60 GLY H H 7.850 0.02 1 534 60 60 GLY HA2 H 3.619 0.02 1 535 60 60 GLY HA3 H 3.619 0.02 1 536 60 60 GLY CA C 44.987 0.20 1 537 60 60 GLY N N 108.544 0.20 1 538 61 61 LYS H H 8.029 0.02 1 539 61 61 LYS HA H 4.073 0.02 1 540 61 61 LYS HB2 H 1.752 0.02 2 541 61 61 LYS HB3 H 1.356 0.02 2 542 61 61 LYS HG2 H 1.423 0.02 2 543 61 61 LYS HG3 H 1.342 0.02 2 544 61 61 LYS HD2 H 1.453 0.02 2 545 61 61 LYS HD3 H 1.138 0.02 2 546 61 61 LYS HE2 H 2.955 0.02 1 547 61 61 LYS HE3 H 2.955 0.02 1 548 61 61 LYS CA C 58.051 0.20 1 549 61 61 LYS CB C 32.344 0.20 1 550 61 61 LYS CG C 26.277 0.20 1 551 61 61 LYS CD C 29.408 0.20 1 552 61 61 LYS CE C 42.639 0.20 1 553 61 61 LYS N N 124.475 0.20 1 554 62 62 VAL H H 8.398 0.02 1 555 62 62 VAL HA H 4.865 0.02 1 556 62 62 VAL HB H -0.153 0.02 1 557 62 62 VAL HG1 H 0.016 0.02 2 558 62 62 VAL HG2 H -0.171 0.02 2 559 62 62 VAL CA C 60.624 0.20 1 560 62 62 VAL CB C 32.563 0.20 1 561 62 62 VAL CG1 C 21.250 0.20 2 562 62 62 VAL CG2 C 22.692 0.20 2 563 62 62 VAL N N 121.539 0.20 1 564 63 63 LEU H H 8.524 0.02 1 565 63 63 LEU HA H 4.996 0.02 1 566 63 63 LEU HB2 H 2.097 0.02 2 567 63 63 LEU HB3 H 1.446 0.02 2 568 63 63 LEU HG H 1.609 0.02 1 569 63 63 LEU HD1 H 1.018 0.02 2 570 63 63 LEU HD2 H 0.688 0.02 2 571 63 63 LEU CA C 53.567 0.20 1 572 63 63 LEU CB C 47.736 0.20 1 573 63 63 LEU CG C 27.805 0.20 1 574 63 63 LEU CD1 C 25.442 0.20 2 575 63 63 LEU CD2 C 27.831 0.20 2 576 63 63 LEU N N 130.310 0.20 1 577 64 64 GLN H H 8.811 0.02 1 578 64 64 GLN HA H 6.338 0.02 1 579 64 64 GLN HB2 H 2.650 0.02 2 580 64 64 GLN HB3 H 2.289 0.02 2 581 64 64 GLN HG2 H 2.499 0.02 2 582 64 64 GLN HG3 H 2.311 0.02 2 583 64 64 GLN HE21 H 8.030 0.02 2 584 64 64 GLN HE22 H 7.143 0.02 2 585 64 64 GLN CA C 54.402 0.20 1 586 64 64 GLN CB C 34.801 0.20 1 587 64 64 GLN CG C 33.572 0.20 1 588 64 64 GLN N N 128.129 0.20 1 589 64 64 GLN NE2 N 116.142 0.20 1 590 65 65 ILE H H 9.148 0.02 1 591 65 65 ILE HA H 5.051 0.02 1 592 65 65 ILE HB H 1.953 0.02 1 593 65 65 ILE HG12 H 1.797 0.02 2 594 65 65 ILE HG13 H 1.113 0.02 2 595 65 65 ILE HG2 H 0.680 0.02 1 596 65 65 ILE HD1 H 0.951 0.02 1 597 65 65 ILE CA C 59.559 0.20 1 598 65 65 ILE CB C 43.798 0.20 1 599 65 65 ILE CG1 C 29.624 0.20 1 600 65 65 ILE CG2 C 16.555 0.20 1 601 65 65 ILE CD1 C 14.331 0.20 1 602 65 65 ILE N N 127.163 0.20 1 603 66 66 ALA H H 9.122 0.02 1 604 66 66 ALA HA H 4.925 0.02 1 605 66 66 ALA HB H 1.550 0.02 1 606 66 66 ALA CA C 50.999 0.20 1 607 66 66 ALA CB C 21.087 0.20 1 608 66 66 ALA N N 129.500 0.20 1 609 67 67 GLU H H 8.089 0.02 1 610 67 67 GLU HA H 4.281 0.02 1 611 67 67 GLU HB2 H 2.328 0.02 2 612 67 67 GLU HB3 H 2.025 0.02 2 613 67 67 GLU HG2 H 1.997 0.02 2 614 67 67 GLU HG3 H 2.297 0.02 2 615 67 67 GLU CA C 57.370 0.20 1 616 67 67 GLU CB C 29.642 0.20 1 617 67 67 GLU CG C 37.321 0.20 1 618 67 67 GLU N N 122.459 0.20 1 619 68 68 ASP H H 8.742 0.02 1 620 68 68 ASP HA H 4.407 0.02 1 621 68 68 ASP HB2 H 2.713 0.02 2 622 68 68 ASP HB3 H 2.662 0.02 2 623 68 68 ASP CA C 56.842 0.20 1 624 68 68 ASP CB C 39.918 0.20 1 625 68 68 ASP N N 123.215 0.20 1 626 69 69 ASN H H 7.025 0.02 1 627 69 69 ASN HA H 4.498 0.02 1 628 69 69 ASN HB2 H 3.125 0.02 2 629 69 69 ASN HB3 H 2.978 0.02 2 630 69 69 ASN CA C 54.149 0.20 1 631 69 69 ASN CB C 39.237 0.20 1 632 69 69 ASN N N 111.407 0.20 1 633 70 70 GLY H H 7.541 0.02 1 634 70 70 GLY HA2 H 4.118 0.02 2 635 70 70 GLY HA3 H 3.748 0.02 2 636 70 70 GLY CA C 46.480 0.20 1 637 70 70 GLY N N 107.853 0.20 1 638 71 71 GLU H H 8.575 0.02 1 639 71 71 GLU HA H 4.398 0.02 1 640 71 71 GLU HB2 H 1.670 0.02 1 641 71 71 GLU HB3 H 1.670 0.02 1 642 71 71 GLU HG2 H 1.978 0.02 2 643 71 71 GLU HG3 H 1.788 0.02 2 644 71 71 GLU CA C 56.439 0.20 1 645 71 71 GLU CB C 32.930 0.20 1 646 71 71 GLU CG C 36.234 0.20 1 647 71 71 GLU N N 119.382 0.20 1 648 72 72 TYR H H 7.474 0.02 1 649 72 72 TYR HA H 5.576 0.02 1 650 72 72 TYR HB2 H 2.761 0.02 2 651 72 72 TYR HB3 H 2.641 0.02 2 652 72 72 TYR HD1 H 6.812 0.02 3 653 72 72 TYR HD2 H 6.812 0.02 3 654 72 72 TYR HE1 H 6.664 0.02 3 655 72 72 TYR HE2 H 6.664 0.02 3 656 72 72 TYR CA C 57.484 0.20 1 657 72 72 TYR CB C 41.851 0.20 1 658 72 72 TYR CD1 C 132.949 0.20 3 659 72 72 TYR CD2 C 132.949 0.20 3 660 72 72 TYR CE1 C 117.741 0.20 3 661 72 72 TYR CE2 C 117.741 0.20 3 662 72 72 TYR N N 115.924 0.20 1 663 73 73 HIS H H 9.193 0.02 1 664 73 73 HIS HA H 5.243 0.02 1 665 73 73 HIS HB2 H 2.638 0.02 2 666 73 73 HIS HB3 H 2.303 0.02 2 667 73 73 HIS HD2 H 6.262 0.02 1 668 73 73 HIS HE1 H 7.321 0.02 1 669 73 73 HIS CA C 55.025 0.20 1 670 73 73 HIS CB C 36.448 0.20 1 671 73 73 HIS CD2 C 118.035 0.20 1 672 73 73 HIS CE1 C 137.849 0.20 1 673 73 73 HIS N N 120.171 0.20 1 674 74 74 GLN H H 9.860 0.02 1 675 74 74 GLN HA H 5.076 0.02 1 676 74 74 GLN HB2 H 2.327 0.02 2 677 74 74 GLN HB3 H 1.922 0.02 2 678 74 74 GLN HG2 H 2.395 0.02 2 679 74 74 GLN HG3 H 2.269 0.02 2 680 74 74 GLN HE21 H 9.504 0.02 2 681 74 74 GLN HE22 H 6.672 0.02 2 682 74 74 GLN CA C 53.412 0.20 1 683 74 74 GLN CB C 32.395 0.20 1 684 74 74 GLN CG C 31.819 0.20 1 685 74 74 GLN N N 120.520 0.20 1 686 74 74 GLN NE2 N 113.632 0.20 1 687 75 75 TRP H H 8.948 0.02 1 688 75 75 TRP HA H 6.117 0.02 1 689 75 75 TRP HB2 H 2.981 0.02 2 690 75 75 TRP HB3 H 2.913 0.02 2 691 75 75 TRP HD1 H 7.433 0.02 1 692 75 75 TRP HE1 H 10.824 0.02 1 693 75 75 TRP HZ2 H 7.294 0.02 1 694 75 75 TRP HH2 H 7.162 0.02 1 695 75 75 TRP CA C 53.119 0.20 1 696 75 75 TRP CB C 34.857 0.20 1 697 75 75 TRP CD1 C 123.144 0.20 11 698 75 75 TRP CZ2 C 114.502 0.20 1 699 75 75 TRP CH2 C 124.383 0.20 1 700 75 75 TRP N N 120.787 0.20 1 701 75 75 TRP NE1 N 126.912 0.20 1 702 76 76 TYR H H 8.360 0.02 1 703 76 76 TYR HA H 5.147 0.02 1 704 76 76 TYR HB2 H 3.173 0.02 2 705 76 76 TYR HB3 H 2.893 0.02 2 706 76 76 TYR HD1 H 7.241 0.02 3 707 76 76 TYR HD2 H 7.241 0.02 3 708 76 76 TYR HE1 H 6.734 0.02 3 709 76 76 TYR HE2 H 6.734 0.02 3 710 76 76 TYR CA C 56.591 0.20 1 711 76 76 TYR CB C 40.590 0.20 1 712 76 76 TYR CD1 C 132.276 0.20 3 713 76 76 TYR CD2 C 132.276 0.20 3 714 76 76 TYR CE1 C 118.276 0.20 3 715 76 76 TYR CE2 C 118.276 0.20 3 716 76 76 TYR N N 117.735 0.20 1 717 77 77 LEU H H 8.731 0.02 1 718 77 77 LEU HA H 4.730 0.02 1 719 77 77 LEU HB2 H 1.258 0.02 2 720 77 77 LEU HB3 H 1.006 0.02 2 721 77 77 LEU HG H 1.365 0.02 1 722 77 77 LEU HD1 H 0.612 0.02 2 723 77 77 LEU HD2 H 0.371 0.02 2 724 77 77 LEU CA C 55.123 0.20 1 725 77 77 LEU CB C 44.918 0.20 1 726 77 77 LEU CG C 29.418 0.20 1 727 77 77 LEU CD1 C 25.431 0.20 2 728 77 77 LEU CD2 C 26.041 0.20 2 729 77 77 LEU N N 122.050 0.20 1 730 78 78 HIS H H 7.963 0.02 1 731 78 78 HIS HA H 4.600 0.02 1 732 78 78 HIS HB2 H 3.804 0.02 2 733 78 78 HIS HB3 H 3.187 0.02 2 734 78 78 HIS HD2 H 6.273 0.02 1 735 78 78 HIS CA C 57.009 0.20 1 736 78 78 HIS CB C 25.471 0.20 1 737 78 78 HIS CD2 C 124.689 0.20 1 738 78 78 HIS N N 113.208 0.20 1 739 79 79 LEU H H 7.882 0.02 1 740 79 79 LEU HA H 3.970 0.02 1 741 79 79 LEU HB2 H 1.242 0.02 2 742 79 79 LEU HB3 H 0.965 0.02 2 743 79 79 LEU HG H 1.568 0.02 1 744 79 79 LEU HD1 H 0.625 0.02 2 745 79 79 LEU HD2 H 0.548 0.02 2 746 79 79 LEU CA C 55.298 0.20 1 747 79 79 LEU CB C 41.912 0.20 1 748 79 79 LEU CG C 26.184 0.20 1 749 79 79 LEU CD1 C 22.699 0.20 2 750 79 79 LEU CD2 C 27.826 0.20 2 751 79 79 LEU N N 114.274 0.20 1 752 80 80 ASP H H 8.516 0.02 1 753 80 80 ASP HA H 5.007 0.02 1 754 80 80 ASP HB2 H 2.798 0.02 2 755 80 80 ASP HB3 H 2.198 0.02 2 756 80 80 ASP CA C 55.790 0.20 1 757 80 80 ASP CB C 45.182 0.20 1 758 80 80 ASP N N 116.366 0.20 1 759 81 81 LYS H H 7.247 0.02 1 760 81 81 LYS HA H 4.330 0.02 1 761 81 81 LYS HB2 H 1.827 0.02 2 762 81 81 LYS HB3 H 1.794 0.02 2 763 81 81 LYS HG2 H 1.409 0.02 1 764 81 81 LYS HG3 H 1.409 0.02 1 765 81 81 LYS HD2 H 1.432 0.02 1 766 81 81 LYS HD3 H 1.432 0.02 1 767 81 81 LYS HE2 H 2.715 0.02 1 768 81 81 LYS HE3 H 2.715 0.02 1 769 81 81 LYS CA C 55.044 0.20 1 770 81 81 LYS CB C 36.432 0.20 1 771 81 81 LYS CG C 24.544 0.20 1 772 81 81 LYS CD C 29.287 0.20 1 773 81 81 LYS CE C 41.922 0.20 1 774 81 81 LYS N N 112.620 0.20 1 775 82 82 TYR H H 8.812 0.02 1 776 82 82 TYR HA H 4.685 0.02 1 777 82 82 TYR HB2 H 3.256 0.02 2 778 82 82 TYR HB3 H 3.098 0.02 2 779 82 82 TYR HD1 H 7.096 0.02 3 780 82 82 TYR HD2 H 7.096 0.02 3 781 82 82 TYR HE1 H 6.572 0.02 3 782 82 82 TYR HE2 H 6.572 0.02 3 783 82 82 TYR CA C 57.717 0.20 1 784 82 82 TYR CB C 41.386 0.20 1 785 82 82 TYR CD1 C 132.622 0.20 3 786 82 82 TYR CD2 C 132.622 0.20 3 787 82 82 TYR CE1 C 118.441 0.20 3 788 82 82 TYR CE2 C 118.441 0.20 3 789 82 82 TYR N N 120.932 0.20 1 790 83 83 ASN H H 8.513 0.02 1 791 83 83 ASN HA H 5.358 0.02 1 792 83 83 ASN HB2 H 2.623 0.02 2 793 83 83 ASN HB3 H 1.849 0.02 2 794 83 83 ASN HD21 H 7.304 0.02 2 795 83 83 ASN HD22 H 7.040 0.02 2 796 83 83 ASN CA C 51.918 0.20 1 797 83 83 ASN CB C 42.082 0.20 1 798 83 83 ASN N N 120.188 0.20 1 799 83 83 ASN ND2 N 111.858 0.20 1 800 84 84 VAL H H 6.992 0.02 1 801 84 84 VAL HA H 4.687 0.02 1 802 84 84 VAL HB H 2.417 0.02 1 803 84 84 VAL HG1 H 1.060 0.02 2 804 84 84 VAL HG2 H 0.951 0.02 2 805 84 84 VAL CA C 58.713 0.20 1 806 84 84 VAL CB C 37.303 0.20 1 807 84 84 VAL CG1 C 23.337 0.20 2 808 84 84 VAL CG2 C 18.724 0.20 2 809 84 84 VAL N N 109.000 0.20 1 810 85 85 LYS H H 8.774 0.02 1 811 85 85 LYS HA H 4.512 0.02 1 812 85 85 LYS HB2 H 1.750 0.02 2 813 85 85 LYS HB3 H 1.668 0.02 2 814 85 85 LYS HG2 H 1.463 0.02 2 815 85 85 LYS HG3 H 1.232 0.02 2 816 85 85 LYS HD2 H 1.657 0.02 1 817 85 85 LYS HD3 H 1.657 0.02 1 818 85 85 LYS HE2 H 3.025 0.02 1 819 85 85 LYS HE3 H 3.025 0.02 1 820 85 85 LYS CA C 54.100 0.20 1 821 85 85 LYS CB C 35.446 0.20 1 822 85 85 LYS CG C 23.876 0.20 1 823 85 85 LYS CD C 29.056 0.20 1 824 85 85 LYS CE C 42.120 0.20 1 825 85 85 LYS N N 119.071 0.20 1 826 86 86 VAL H H 8.293 0.02 1 827 86 86 VAL HA H 3.239 0.02 1 828 86 86 VAL HB H 1.859 0.02 1 829 86 86 VAL HG1 H 0.943 0.02 2 830 86 86 VAL HG2 H 0.856 0.02 2 831 86 86 VAL CA C 65.885 0.20 1 832 86 86 VAL CB C 30.992 0.20 1 833 86 86 VAL CG1 C 23.643 0.20 2 834 86 86 VAL CG2 C 21.371 0.20 2 835 86 86 VAL N N 119.870 0.20 1 836 87 87 GLY H H 8.691 0.02 1 837 87 87 GLY HA2 H 4.518 0.02 2 838 87 87 GLY HA3 H 3.577 0.02 2 839 87 87 GLY CA C 44.648 0.20 1 840 87 87 GLY N N 116.273 0.20 1 841 88 88 ASP H H 7.983 0.02 1 842 88 88 ASP HA H 4.543 0.02 1 843 88 88 ASP HB2 H 2.841 0.02 2 844 88 88 ASP HB3 H 2.617 0.02 2 845 88 88 ASP CA C 55.560 0.20 1 846 88 88 ASP CB C 40.625 0.20 1 847 88 88 ASP N N 121.481 0.20 1 848 89 89 ARG H H 8.585 0.02 1 849 89 89 ARG HA H 4.828 0.02 1 850 89 89 ARG HB2 H 1.948 0.02 2 851 89 89 ARG HB3 H 1.817 0.02 2 852 89 89 ARG HG2 H 1.807 0.02 2 853 89 89 ARG HG3 H 1.692 0.02 2 854 89 89 ARG HD2 H 3.251 0.02 2 855 89 89 ARG HD3 H 3.183 0.02 2 856 89 89 ARG CA C 55.542 0.20 1 857 89 89 ARG CB C 30.630 0.20 1 858 89 89 ARG CG C 27.595 0.20 1 859 89 89 ARG CD C 42.772 0.20 1 860 89 89 ARG N N 121.731 0.20 1 861 90 90 VAL H H 8.673 0.02 1 862 90 90 VAL HA H 4.544 0.02 1 863 90 90 VAL HB H 1.832 0.02 1 864 90 90 VAL HG1 H 0.838 0.02 2 865 90 90 VAL HG2 H 0.703 0.02 2 866 90 90 VAL CA C 59.339 0.20 1 867 90 90 VAL CB C 34.229 0.20 1 868 90 90 VAL CG1 C 22.593 0.20 2 869 90 90 VAL CG2 C 19.399 0.20 2 870 90 90 VAL N N 119.463 0.20 1 871 91 91 LYS H H 8.674 0.02 1 872 91 91 LYS HA H 4.847 0.02 1 873 91 91 LYS HB2 H 1.683 0.02 1 874 91 91 LYS HB3 H 1.683 0.02 1 875 91 91 LYS HG2 H 1.391 0.02 1 876 91 91 LYS HG3 H 1.391 0.02 1 877 91 91 LYS HD2 H 1.680 0.02 1 878 91 91 LYS HD3 H 1.680 0.02 1 879 91 91 LYS HE2 H 3.027 0.02 1 880 91 91 LYS HE3 H 3.027 0.02 1 881 91 91 LYS CA C 53.354 0.20 1 882 91 91 LYS CB C 34.132 0.20 1 883 91 91 LYS CG C 24.277 0.20 1 884 91 91 LYS CD C 28.885 0.20 1 885 91 91 LYS CE C 41.777 0.20 1 886 91 91 LYS N N 126.267 0.20 1 887 92 92 ALA H H 7.825 0.02 1 888 92 92 ALA HA H 3.621 0.02 1 889 92 92 ALA HB H 1.066 0.02 1 890 92 92 ALA CA C 53.254 0.20 1 891 92 92 ALA CB C 17.736 0.20 1 892 92 92 ALA N N 122.719 0.20 1 893 93 93 GLY H H 9.580 0.02 1 894 93 93 GLY HA2 H 4.425 0.02 2 895 93 93 GLY HA3 H 3.470 0.02 2 896 93 93 GLY CA C 44.918 0.20 1 897 93 93 GLY N N 113.589 0.20 1 898 94 94 ASP H H 8.405 0.02 1 899 94 94 ASP HA H 4.385 0.02 1 900 94 94 ASP HB2 H 2.611 0.02 2 901 94 94 ASP HB3 H 2.470 0.02 2 902 94 94 ASP CA C 54.861 0.20 1 903 94 94 ASP CB C 41.058 0.20 1 904 94 94 ASP N N 122.114 0.20 1 905 95 95 ILE H H 8.573 0.02 1 906 95 95 ILE HA H 4.327 0.02 1 907 95 95 ILE HB H 1.781 0.02 1 908 95 95 ILE HG12 H 1.560 0.02 2 909 95 95 ILE HG13 H 1.167 0.02 2 910 95 95 ILE HG2 H 0.546 0.02 1 911 95 95 ILE HD1 H 0.757 0.02 1 912 95 95 ILE CA C 60.889 0.20 1 913 95 95 ILE CB C 36.056 0.20 1 914 95 95 ILE CG1 C 27.741 0.20 1 915 95 95 ILE CG2 C 17.725 0.20 1 916 95 95 ILE CD1 C 11.902 0.20 1 917 95 95 ILE N N 120.129 0.20 1 918 96 96 ILE H H 8.782 0.02 1 919 96 96 ILE HA H 4.480 0.02 1 920 96 96 ILE HB H 1.713 0.02 1 921 96 96 ILE HG12 H 0.717 0.02 2 922 96 96 ILE HG13 H 0.667 0.02 2 923 96 96 ILE HG2 H 0.803 0.02 1 924 96 96 ILE HD1 H 0.093 0.02 1 925 96 96 ILE CA C 61.791 0.20 1 926 96 96 ILE CB C 39.001 0.20 1 927 96 96 ILE CG1 C 24.736 0.20 1 928 96 96 ILE CG2 C 19.227 0.20 1 929 96 96 ILE CD1 C 12.412 0.20 1 930 96 96 ILE N N 122.171 0.20 1 931 97 97 ALA H H 7.666 0.02 1 932 97 97 ALA HA H 4.214 0.02 1 933 97 97 ALA HB H 1.360 0.02 1 934 97 97 ALA CA C 51.367 0.20 1 935 97 97 ALA CB C 22.805 0.20 1 936 97 97 ALA N N 121.118 0.20 1 937 98 98 TYR H H 8.200 0.02 1 938 98 98 TYR HA H 5.118 0.02 1 939 98 98 TYR HB2 H 2.625 0.02 1 940 98 98 TYR HB3 H 2.525 0.02 1 941 98 98 TYR HD1 H 6.743 0.02 3 942 98 98 TYR HD2 H 6.743 0.02 3 943 98 98 TYR HE1 H 6.601 0.02 3 944 98 98 TYR HE2 H 6.601 0.02 3 945 98 98 TYR CA C 56.438 0.20 1 946 98 98 TYR CB C 40.760 0.20 1 947 98 98 TYR CD1 C 132.748 0.20 3 948 98 98 TYR CD2 C 132.748 0.20 3 949 98 98 TYR CE1 C 117.184 0.20 3 950 98 98 TYR CE2 C 117.184 0.20 3 951 98 98 TYR N N 115.283 0.20 1 952 99 99 SER H H 9.695 0.02 1 953 99 99 SER HA H 4.244 0.02 1 954 99 99 SER HB2 H 4.239 0.02 2 955 99 99 SER HB3 H 3.716 0.02 2 956 99 99 SER CA C 60.008 0.20 1 957 99 99 SER CB C 63.860 0.20 1 958 99 99 SER N N 123.725 0.20 1 959 100 100 GLY H H 8.594 0.02 1 960 100 100 GLY HA2 H 4.536 0.02 2 961 100 100 GLY HA3 H 3.996 0.02 2 962 100 100 GLY CA C 47.008 0.20 1 963 100 100 GLY N N 110.971 0.20 1 964 101 101 ASN H H 8.514 0.02 1 965 101 101 ASN HA H 5.051 0.02 1 966 101 101 ASN HB2 H 2.869 0.02 2 967 101 101 ASN HB3 H 2.415 0.02 2 968 101 101 ASN HD21 H 7.489 0.02 2 969 101 101 ASN HD22 H 6.796 0.02 2 970 101 101 ASN CA C 51.433 0.20 1 971 101 101 ASN CB C 39.685 0.20 1 972 101 101 ASN N N 118.717 0.20 1 973 101 101 ASN ND2 N 110.320 0.20 1 974 102 102 THR H H 7.549 0.02 1 975 102 102 THR HA H 4.244 0.02 1 976 102 102 THR HB H 4.443 0.02 1 977 102 102 THR HG2 H 1.540 0.02 1 978 102 102 THR CA C 62.458 0.20 1 979 102 102 THR CB C 70.534 0.20 1 980 102 102 THR CG2 C 23.412 0.20 1 981 102 102 THR N N 110.386 0.20 1 982 103 103 GLY H H 8.591 0.02 1 983 103 103 GLY HA2 H 4.229 0.02 2 984 103 103 GLY HA3 H 3.619 0.02 2 985 103 103 GLY CA C 44.888 0.20 1 986 103 103 GLY N N 111.143 0.20 1 987 104 104 ILE H H 8.096 0.02 1 988 104 104 ILE HA H 4.216 0.02 1 989 104 104 ILE HB H 1.907 0.02 1 990 104 104 ILE HG12 H 1.419 0.02 2 991 104 104 ILE HG13 H 1.094 0.02 2 992 104 104 ILE HG2 H 0.913 0.02 1 993 104 104 ILE HD1 H 0.774 0.02 1 994 104 104 ILE CA C 62.230 0.20 1 995 104 104 ILE CB C 38.870 0.20 1 996 104 104 ILE CG1 C 27.648 0.20 1 997 104 104 ILE CG2 C 17.654 0.20 1 998 104 104 ILE CD1 C 13.487 0.20 1 999 104 104 ILE N N 119.713 0.20 1 1000 105 105 GLN H H 8.529 0.02 1 1001 105 105 GLN HA H 4.341 0.02 1 1002 105 105 GLN HB2 H 2.133 0.02 1 1003 105 105 GLN HB3 H 2.133 0.02 1 1004 105 105 GLN HG2 H 2.200 0.02 2 1005 105 105 GLN HG3 H 2.161 0.02 2 1006 105 105 GLN HE21 H 7.211 0.02 2 1007 105 105 GLN HE22 H 6.714 0.02 2 1008 105 105 GLN CA C 55.926 0.20 1 1009 105 105 GLN CB C 29.092 0.20 1 1010 105 105 GLN CG C 33.779 0.20 1 1011 105 105 GLN N N 123.143 0.20 1 1012 105 105 GLN NE2 N 111.534 0.20 1 1013 106 106 THR H H 7.818 0.02 1 1014 106 106 THR HA H 4.402 0.02 1 1015 106 106 THR HB H 4.087 0.02 1 1016 106 106 THR HG2 H 1.001 0.02 1 1017 106 106 THR CA C 61.374 0.20 1 1018 106 106 THR CB C 69.376 0.20 1 1019 106 106 THR CG2 C 21.331 0.20 1 1020 106 106 THR N N 113.352 0.20 1 1021 107 107 THR H H 8.161 0.02 1 1022 107 107 THR HA H 4.321 0.02 1 1023 107 107 THR HB H 4.232 0.02 1 1024 107 107 THR HG2 H 1.085 0.02 1 1025 107 107 THR CA C 61.881 0.20 1 1026 107 107 THR CB C 69.302 0.20 1 1027 107 107 THR CG2 C 21.586 0.20 1 1028 107 107 THR N N 115.313 0.20 1 1029 108 108 GLY H H 8.034 0.02 1 1030 108 108 GLY HA2 H 3.973 0.02 1 1031 108 108 GLY HA3 H 3.973 0.02 1 1032 108 108 GLY CA C 44.753 0.20 1 1033 108 108 GLY N N 110.383 0.20 1 1034 109 109 ALA H H 8.273 0.02 1 1035 109 109 ALA HA H 4.313 0.02 1 1036 109 109 ALA HB H 1.379 0.02 1 1037 109 109 ALA CA C 53.244 0.20 1 1038 109 109 ALA CB C 18.720 0.20 1 1039 109 109 ALA N N 124.555 0.20 1 1040 110 110 HIS H H 8.229 0.02 1 1041 110 110 HIS HA H 5.234 0.02 1 1042 110 110 HIS HB2 H 3.422 0.02 2 1043 110 110 HIS HB3 H 3.111 0.02 2 1044 110 110 HIS HD2 H 6.982 0.02 1 1045 110 110 HIS CA C 55.534 0.20 1 1046 110 110 HIS CB C 30.433 0.20 1 1047 110 110 HIS CD2 C 121.673 0.20 1 1048 110 110 HIS N N 116.425 0.20 1 1049 111 111 LEU H H 8.888 0.02 1 1050 111 111 LEU HA H 5.107 0.02 1 1051 111 111 LEU HB2 H 2.026 0.02 2 1052 111 111 LEU HB3 H 1.711 0.02 2 1053 111 111 LEU HG H 1.818 0.02 1 1054 111 111 LEU HD1 H 1.489 0.02 2 1055 111 111 LEU HD2 H 1.107 0.02 2 1056 111 111 LEU CA C 54.505 0.20 1 1057 111 111 LEU CB C 46.253 0.20 1 1058 111 111 LEU CG C 28.444 0.20 1 1059 111 111 LEU CD1 C 24.608 0.20 2 1060 111 111 LEU CD2 C 26.005 0.20 2 1061 111 111 LEU N N 119.347 0.20 1 1062 112 112 HIS H H 7.091 0.02 1 1063 112 112 HIS HA H 6.088 0.02 1 1064 112 112 HIS HB2 H 3.549 0.02 2 1065 112 112 HIS HB3 H 3.210 0.02 2 1066 112 112 HIS HD2 H 6.759 0.02 1 1067 112 112 HIS CA C 54.920 0.20 1 1068 112 112 HIS CB C 33.569 0.20 1 1069 112 112 HIS N N 125.637 0.20 1 1070 113 113 PHE H H 9.521 0.02 1 1071 113 113 PHE HA H 5.514 0.02 1 1072 113 113 PHE HB2 H 3.003 0.02 1 1073 113 113 PHE HB3 H 3.003 0.02 1 1074 113 113 PHE HD1 H 6.897 0.02 3 1075 113 113 PHE HD2 H 6.897 0.02 3 1076 113 113 PHE HE1 H 7.101 0.02 3 1077 113 113 PHE HE2 H 7.101 0.02 3 1078 113 113 PHE HZ H 7.073 0.02 1 1079 113 113 PHE CA C 55.901 0.20 1 1080 113 113 PHE CB C 43.226 0.20 1 1081 113 113 PHE N N 130.521 0.20 1 1082 114 114 GLN H H 8.140 0.02 1 1083 114 114 GLN HA H 4.719 0.02 1 1084 114 114 GLN CA C 53.290 0.20 1 1085 114 114 GLN CB C 32.848 0.20 1 1086 114 114 GLN N N 129.297 0.20 1 1087 115 115 ARG H H 9.489 0.02 1 1088 115 115 ARG HA H 4.967 0.02 1 1089 115 115 ARG HB2 H 1.600 0.02 2 1090 115 115 ARG HB3 H 0.885 0.02 2 1091 115 115 ARG HG2 H 1.399 0.02 2 1092 115 115 ARG HG3 H 1.201 0.02 2 1093 115 115 ARG HD2 H 2.369 0.02 2 1094 115 115 ARG HD3 H 1.518 0.02 2 1095 115 115 ARG HE H 8.837 0.02 1 1096 115 115 ARG CA C 55.436 0.20 1 1097 115 115 ARG CB C 33.445 0.20 1 1098 115 115 ARG CG C 29.976 0.20 1 1099 115 115 ARG CD C 43.120 0.20 1 1100 115 115 ARG N N 129.412 0.20 1 1101 115 115 ARG NE N 87.721 0.20 1 1102 116 116 MET H H 9.243 0.02 1 1103 116 116 MET HA H 4.759 0.02 1 1104 116 116 MET HB2 H 2.347 0.02 2 1105 116 116 MET HB3 H 1.544 0.02 2 1106 116 116 MET HG2 H 2.330 0.02 2 1107 116 116 MET HG3 H 1.823 0.02 2 1108 116 116 MET HE H 0.920 0.02 1 1109 116 116 MET CA C 54.143 0.20 1 1110 116 116 MET CB C 35.924 0.20 1 1111 116 116 MET CG C 29.876 0.20 1 1112 116 116 MET CE C 14.320 0.20 1 1113 116 116 MET N N 126.001 0.20 1 1114 117 117 LYS H H 8.404 0.02 1 1115 117 117 LYS HA H 4.344 0.02 1 1116 117 117 LYS HB2 H 1.677 0.02 2 1117 117 117 LYS HB3 H 1.321 0.02 2 1118 117 117 LYS HG2 H 0.796 0.02 2 1119 117 117 LYS HG3 H 0.250 0.02 2 1120 117 117 LYS HD2 H 1.551 0.02 2 1121 117 117 LYS HD3 H 1.413 0.02 2 1122 117 117 LYS HE2 H 2.757 0.02 1 1123 117 117 LYS HE3 H 2.757 0.02 1 1124 117 117 LYS CA C 54.742 0.20 1 1125 117 117 LYS CB C 35.889 0.20 1 1126 117 117 LYS CG C 25.148 0.20 1 1127 117 117 LYS CD C 29.229 0.20 1 1128 117 117 LYS CE C 42.364 0.20 1 1129 117 117 LYS N N 123.728 0.20 1 1130 118 118 GLY H H 9.085 0.02 1 1131 118 118 GLY HA2 H 4.054 0.02 2 1132 118 118 GLY HA3 H 3.607 0.02 2 1133 118 118 GLY CA C 45.399 0.20 1 1134 118 118 GLY N N 114.869 0.20 1 1135 119 119 GLY H H 6.890 0.02 1 1136 119 119 GLY HA2 H 2.983 0.02 2 1137 119 119 GLY HA3 H 1.864 0.02 2 1138 119 119 GLY CA C 42.674 0.20 1 1139 119 119 GLY N N 106.592 0.20 1 1140 120 120 VAL H H 7.137 0.02 1 1141 120 120 VAL HA H 3.575 0.02 1 1142 120 120 VAL HB H 1.371 0.02 1 1143 120 120 VAL HG1 H 0.357 0.02 2 1144 120 120 VAL HG2 H 0.060 0.02 2 1145 120 120 VAL CA C 61.091 0.20 1 1146 120 120 VAL CB C 32.881 0.20 1 1147 120 120 VAL CG1 C 21.927 0.20 2 1148 120 120 VAL CG2 C 19.548 0.20 2 1149 120 120 VAL N N 112.350 0.20 1 1150 121 121 GLY H H 7.178 0.02 1 1151 121 121 GLY HA2 H 4.555 0.02 2 1152 121 121 GLY HA3 H 3.553 0.02 2 1153 121 121 GLY CA C 43.307 0.20 1 1154 121 121 GLY N N 115.472 0.20 1 1155 122 122 ASN HA H 3.843 0.02 1 1156 122 122 ASN HB2 H 2.360 0.02 1 1157 122 122 ASN HB3 H 2.360 0.02 1 1158 122 122 ASN HD21 H 7.420 0.02 2 1159 122 122 ASN HD22 H 6.963 0.02 2 1160 122 122 ASN CA C 56.244 0.20 1 1161 122 122 ASN CB C 36.563 0.20 1 1162 122 122 ASN ND2 N 111.481 0.20 1 1163 123 123 ALA H H 8.453 0.02 1 1164 123 123 ALA HA H 3.865 0.02 1 1165 123 123 ALA HB H 0.862 0.02 1 1166 123 123 ALA CA C 54.068 0.20 1 1167 123 123 ALA CB C 17.944 0.20 1 1168 123 123 ALA N N 119.288 0.20 1 1169 124 124 TYR H H 7.008 0.02 1 1170 124 124 TYR HA H 4.376 0.02 1 1171 124 124 TYR HB2 H 3.287 0.02 2 1172 124 124 TYR HB3 H 2.078 0.02 2 1173 124 124 TYR HD1 H 6.674 0.02 3 1174 124 124 TYR HD2 H 6.674 0.02 3 1175 124 124 TYR HE1 H 6.583 0.02 3 1176 124 124 TYR HE2 H 6.583 0.02 3 1177 124 124 TYR CA C 57.060 0.20 1 1178 124 124 TYR CB C 39.292 0.20 1 1179 124 124 TYR CD1 C 132.753 0.20 3 1180 124 124 TYR CD2 C 132.753 0.20 3 1181 124 124 TYR CE1 C 117.694 0.20 3 1182 124 124 TYR CE2 C 117.694 0.20 3 1183 124 124 TYR N N 113.669 0.20 1 1184 125 125 ALA H H 7.483 0.02 1 1185 125 125 ALA HA H 4.578 0.02 1 1186 125 125 ALA HB H 1.881 0.02 1 1187 125 125 ALA CA C 53.118 0.20 1 1188 125 125 ALA CB C 20.528 0.20 1 1189 125 125 ALA N N 122.652 0.20 1 1190 126 126 GLU H H 8.334 0.02 1 1191 126 126 GLU HA H 4.410 0.02 1 1192 126 126 GLU HB2 H 1.902 0.02 2 1193 126 126 GLU HB3 H 1.763 0.02 2 1194 126 126 GLU HG2 H 2.056 0.02 2 1195 126 126 GLU HG3 H 1.965 0.02 2 1196 126 126 GLU CA C 53.200 0.20 1 1197 126 126 GLU CB C 33.587 0.20 1 1198 126 126 GLU CG C 35.202 0.20 1 1199 126 126 GLU N N 119.534 0.20 1 1200 127 127 ASP H H 7.819 0.02 1 1201 127 127 ASP HA H 3.391 0.02 1 1202 127 127 ASP HB2 H 2.523 0.02 2 1203 127 127 ASP HB3 H 2.137 0.02 2 1204 127 127 ASP CA C 51.584 0.20 1 1205 127 127 ASP CB C 40.813 0.20 1 1206 127 127 ASP N N 121.570 0.20 1 1207 128 128 PRO HA H 4.868 0.02 1 1208 128 128 PRO HB2 H 2.308 0.02 1 1209 128 128 PRO HB3 H 2.308 0.02 1 1210 128 128 PRO HG2 H 2.236 0.02 2 1211 128 128 PRO HG3 H 1.982 0.02 2 1212 128 128 PRO HD2 H 4.546 0.02 2 1213 128 128 PRO HD3 H 3.903 0.02 2 1214 128 128 PRO CA C 62.767 0.20 1 1215 128 128 PRO CB C 32.568 0.20 1 1216 128 128 PRO CG C 27.103 0.20 1 1217 128 128 PRO CD C 50.018 0.20 1 1218 129 129 LYS H H 8.601 0.02 1 1219 129 129 LYS HA H 4.116 0.02 1 1220 129 129 LYS HB2 H 2.182 0.02 2 1221 129 129 LYS HB3 H 1.922 0.02 2 1222 129 129 LYS HG2 H 1.495 0.02 1 1223 129 129 LYS HG3 H 1.495 0.02 1 1224 129 129 LYS HD2 H 1.842 0.02 2 1225 129 129 LYS HD3 H 1.568 0.02 2 1226 129 129 LYS HE2 H 3.043 0.02 1 1227 129 129 LYS HE3 H 3.043 0.02 1 1228 129 129 LYS CA C 61.699 0.20 1 1229 129 129 LYS CB C 30.333 0.20 1 1230 129 129 LYS CG C 25.433 0.20 1 1231 129 129 LYS CD C 28.599 0.20 1 1232 129 129 LYS CE C 42.337 0.20 1 1233 129 129 LYS N N 124.071 0.20 1 1234 130 130 PRO HA H 4.330 0.02 1 1235 130 130 PRO HB2 H 2.296 0.02 2 1236 130 130 PRO HB3 H 1.824 0.02 2 1237 130 130 PRO HG2 H 2.080 0.02 2 1238 130 130 PRO HG3 H 1.903 0.02 2 1239 130 130 PRO HD2 H 3.597 0.02 2 1240 130 130 PRO HD3 H 3.496 0.02 2 1241 130 130 PRO CA C 66.295 0.20 1 1242 130 130 PRO CB C 30.587 0.20 1 1243 130 130 PRO CG C 28.402 0.20 1 1244 130 130 PRO CD C 49.320 0.20 1 1245 131 131 PHE H H 7.144 0.02 1 1246 131 131 PHE HA H 4.211 0.02 1 1247 131 131 PHE HB2 H 3.245 0.02 2 1248 131 131 PHE HB3 H 3.184 0.02 2 1249 131 131 PHE HD1 H 7.134 0.02 3 1250 131 131 PHE HD2 H 7.134 0.02 3 1251 131 131 PHE HE1 H 7.046 0.02 3 1252 131 131 PHE HE2 H 7.046 0.02 3 1253 131 131 PHE HZ H 6.925 0.02 1 1254 131 131 PHE CA C 60.138 0.20 1 1255 131 131 PHE CB C 39.007 0.20 1 1256 131 131 PHE CD1 C 132.186 0.20 3 1257 131 131 PHE CD2 C 132.186 0.20 3 1258 131 131 PHE CE1 C 130.343 0.20 3 1259 131 131 PHE CE2 C 130.343 0.20 3 1260 131 131 PHE CZ C 128.395 0.20 1 1261 131 131 PHE N N 117.324 0.20 1 1262 132 132 ILE H H 8.325 0.02 1 1263 132 132 ILE HA H 3.273 0.02 1 1264 132 132 ILE HB H 2.137 0.02 1 1265 132 132 ILE HG12 H 1.907 0.02 2 1266 132 132 ILE HG13 H 1.342 0.02 2 1267 132 132 ILE HG2 H 0.844 0.02 1 1268 132 132 ILE HD1 H 0.926 0.02 1 1269 132 132 ILE CA C 63.442 0.20 1 1270 132 132 ILE CB C 36.927 0.20 1 1271 132 132 ILE CG1 C 28.923 0.20 1 1272 132 132 ILE CG2 C 16.981 0.20 1 1273 132 132 ILE CD1 C 13.367 0.20 1 1274 132 132 ILE N N 121.244 0.20 1 1275 133 133 ASP H H 8.541 0.02 1 1276 133 133 ASP HA H 4.346 0.02 1 1277 133 133 ASP HB2 H 2.659 0.02 1 1278 133 133 ASP HB3 H 2.659 0.02 1 1279 133 133 ASP CA C 56.556 0.20 1 1280 133 133 ASP CB C 40.418 0.20 1 1281 133 133 ASP N N 117.166 0.20 1 1282 134 134 GLN H H 7.192 0.02 1 1283 134 134 GLN HA H 4.336 0.02 1 1284 134 134 GLN HB2 H 2.083 0.02 1 1285 134 134 GLN HB3 H 2.083 0.02 1 1286 134 134 GLN HG2 H 2.580 0.02 2 1287 134 134 GLN HG3 H 2.298 0.02 2 1288 134 134 GLN HE21 H 7.404 0.02 2 1289 134 134 GLN HE22 H 6.620 0.02 2 1290 134 134 GLN CA C 55.105 0.20 1 1291 134 134 GLN CB C 29.123 0.20 1 1292 134 134 GLN CG C 33.840 0.20 1 1293 134 134 GLN N N 114.846 0.20 1 1294 134 134 GLN NE2 N 112.387 0.20 1 1295 135 135 LEU H H 7.405 0.02 1 1296 135 135 LEU HA H 4.238 0.02 1 1297 135 135 LEU HB2 H 1.820 0.02 2 1298 135 135 LEU HB3 H 1.288 0.02 2 1299 135 135 LEU HG H 1.695 0.02 1 1300 135 135 LEU HD1 H 0.472 0.02 2 1301 135 135 LEU HD2 H 0.357 0.02 2 1302 135 135 LEU CA C 54.007 0.20 1 1303 135 135 LEU CB C 38.938 0.20 1 1304 135 135 LEU CG C 25.587 0.20 1 1305 135 135 LEU CD1 C 26.543 0.20 2 1306 135 135 LEU CD2 C 21.659 0.20 2 1307 135 135 LEU N N 123.123 0.20 1 1308 136 136 PRO HA H 4.113 0.02 1 1309 136 136 PRO HB2 H 2.274 0.02 2 1310 136 136 PRO HB3 H 1.707 0.02 2 1311 136 136 PRO HG2 H 2.046 0.02 2 1312 136 136 PRO HG3 H 1.965 0.02 2 1313 136 136 PRO HD2 H 3.747 0.02 2 1314 136 136 PRO HD3 H 3.596 0.02 2 1315 136 136 PRO CA C 66.058 0.20 1 1316 136 136 PRO CB C 31.934 0.20 1 1317 136 136 PRO CG C 27.674 0.20 1 1318 136 136 PRO CD C 50.095 0.20 1 1319 137 137 ASP H H 7.615 0.02 1 1320 137 137 ASP HA H 4.959 0.02 1 1321 137 137 ASP HB2 H 2.608 0.02 2 1322 137 137 ASP HB3 H 2.082 0.02 2 1323 137 137 ASP CA C 52.359 0.20 1 1324 137 137 ASP CB C 41.476 0.20 1 1325 137 137 ASP N N 114.261 0.20 1 1326 138 138 GLY H H 7.655 0.02 1 1327 138 138 GLY HA2 H 4.053 0.02 2 1328 138 138 GLY HA3 H 3.805 0.02 2 1329 138 138 GLY CA C 46.154 0.20 1 1330 138 138 GLY N N 110.318 0.20 1 1331 139 139 GLU H H 8.964 0.02 1 1332 139 139 GLU HA H 3.795 0.02 1 1333 139 139 GLU HB2 H 2.293 0.02 2 1334 139 139 GLU HB3 H 2.156 0.02 2 1335 139 139 GLU HG2 H 2.468 0.02 2 1336 139 139 GLU HG3 H 2.161 0.02 2 1337 139 139 GLU CA C 59.082 0.20 1 1338 139 139 GLU CB C 29.826 0.20 1 1339 139 139 GLU CG C 36.323 0.20 1 1340 139 139 GLU N N 123.509 0.20 1 1341 140 140 ARG H H 7.201 0.02 1 1342 140 140 ARG HA H 3.299 0.02 1 1343 140 140 ARG HB2 H 1.924 0.02 2 1344 140 140 ARG HB3 H 1.782 0.02 2 1345 140 140 ARG HG2 H 1.613 0.02 2 1346 140 140 ARG HG3 H 1.477 0.02 2 1347 140 140 ARG HD2 H 3.168 0.02 2 1348 140 140 ARG HD3 H 3.117 0.02 2 1349 140 140 ARG CA C 57.241 0.20 1 1350 140 140 ARG CB C 28.468 0.20 1 1351 140 140 ARG CG C 28.700 0.20 1 1352 140 140 ARG CD C 43.080 0.20 1 1353 140 140 ARG N N 115.778 0.20 1 1354 141 141 SER H H 7.795 0.02 1 1355 141 141 SER HA H 4.191 0.02 1 1356 141 141 SER HB2 H 3.831 0.02 1 1357 141 141 SER HB3 H 3.831 0.02 1 1358 141 141 SER CA C 61.416 0.20 1 1359 141 141 SER CB C 64.000 0.20 1 1360 141 141 SER N N 115.114 0.20 1 1361 142 142 LEU H H 7.474 0.02 1 1362 142 142 LEU HA H 4.563 0.02 1 1363 142 142 LEU HB2 H 1.410 0.02 1 1364 142 142 LEU HB3 H 1.410 0.02 1 1365 142 142 LEU HG H 1.257 0.02 1 1366 142 142 LEU HD1 H 0.511 0.02 2 1367 142 142 LEU HD2 H 0.425 0.02 2 1368 142 142 LEU CA C 55.252 0.20 1 1369 142 142 LEU CB C 44.532 0.20 1 1370 142 142 LEU CG C 28.290 0.20 1 1371 142 142 LEU CD1 C 25.714 0.20 2 1372 142 142 LEU CD2 C 25.085 0.20 2 1373 142 142 LEU N N 118.515 0.20 1 1374 143 143 TYR H H 6.582 0.02 1 1375 143 143 TYR HA H 5.373 0.02 1 1376 143 143 TYR HB2 H 2.686 0.02 2 1377 143 143 TYR HB3 H 2.636 0.02 2 1378 143 143 TYR HD1 H 6.395 0.02 3 1379 143 143 TYR HD2 H 6.395 0.02 3 1380 143 143 TYR HE1 H 6.384 0.02 3 1381 143 143 TYR HE2 H 6.384 0.02 3 1382 143 143 TYR CA C 55.391 0.20 1 1383 143 143 TYR CB C 40.360 0.20 1 1384 143 143 TYR CD1 C 134.008 0.20 3 1385 143 143 TYR CD2 C 134.008 0.20 3 1386 143 143 TYR CE1 C 117.076 0.20 3 1387 143 143 TYR CE2 C 117.076 0.20 3 1388 143 143 TYR N N 112.082 0.20 1 1389 144 144 ASP H H 7.957 0.02 1 1390 144 144 ASP HA H 5.025 0.02 1 1391 144 144 ASP HB2 H 2.813 0.02 2 1392 144 144 ASP HB3 H 2.139 0.02 2 1393 144 144 ASP CA C 52.957 0.20 1 1394 144 144 ASP CB C 43.206 0.20 1 1395 144 144 ASP N N 120.698 0.20 1 1396 145 145 LEU H H 7.793 0.02 1 1397 145 145 LEU HA H 4.326 0.02 1 1398 145 145 LEU HB2 H 1.735 0.02 2 1399 145 145 LEU HB3 H 1.520 0.02 2 1400 145 145 LEU HG H 1.671 0.02 1 1401 145 145 LEU HD1 H 0.865 0.02 2 1402 145 145 LEU HD2 H 0.871 0.02 2 1403 145 145 LEU CA C 56.845 0.20 1 1404 145 145 LEU CB C 45.843 0.20 1 1405 145 145 LEU CG C 27.563 0.20 1 1406 145 145 LEU CD1 C 25.298 0.20 2 1407 145 145 LEU CD2 C 25.034 0.20 2 1408 145 145 LEU N N 128.958 0.20 1 stop_ save_