data_18620 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Chemical Shift Assignments of N terminal RRM domain of La protein ; _BMRB_accession_number 18620 _BMRB_flat_file_name bmr18620.str _Entry_type original _Submission_date 2012-07-27 _Accession_date 2012-07-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'N-RRM domain recombinant polypeptide expressed in E.coli studied through NMR spectroscopy' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bouras Georgios . . 2 Argyriou Aikaterini I. . 3 Apostolidi Maria . . 4 Chasapis Christos T. . 5 Stathopoulos Constantinos . . 6 Bentrop Detlef . . 7 Spyroulias Georgios A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 454 "13C chemical shifts" 430 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-17 update author 'update chemical shifts' 2014-05-13 update BMRB 'update entry citation' 2013-02-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18621 'La-type RNA-binding domain' stop_ _Original_release_date 2012-07-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; H, 15N, 13C assignment and secondary structure determination of two domains of La protein from D. discoideum. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23239108 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Apostolidi Maria . . 2 Vourtsis Dionysios J. . 3 Chasapis Christos T. . 4 Stathopoulos Constantinos . . 5 Bentrop Detlef . . 6 Spyroulias Georgios A. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 8 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 47 _Page_last 51 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RRM domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RRM domain' $RRM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; Biological_function: Binds to the 3' poly(U) terminii of nascent RNA polymerase III transcripts, protecting them from exonuclease digestion and facilitating their folding and maturation. ; save_ ######################## # Monomeric polymers # ######################## save_RRM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RRM _Molecular_mass 11412.86 _Mol_thiol_state 'all free' loop_ _Biological_function 'Histone mRNA metabolic process' 'RNA- binding' 'tRNA modification' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; GKTLYSKGWPEDTTIEKVQE FFNANGGYKVVSVRLRKKSD KSFKGSFLADFETEEIVNKI ITEAPKLGEKELIYQTFKQF SDEKKDEKEKFFASTNGDK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LYS 3 THR 4 LEU 5 TYR 6 SER 7 LYS 8 GLY 9 TRP 10 PRO 11 GLU 12 ASP 13 THR 14 THR 15 ILE 16 GLU 17 LYS 18 VAL 19 GLN 20 GLU 21 PHE 22 PHE 23 ASN 24 ALA 25 ASN 26 GLY 27 GLY 28 TYR 29 LYS 30 VAL 31 VAL 32 SER 33 VAL 34 ARG 35 LEU 36 ARG 37 LYS 38 LYS 39 SER 40 ASP 41 LYS 42 SER 43 PHE 44 LYS 45 GLY 46 SER 47 PHE 48 LEU 49 ALA 50 ASP 51 PHE 52 GLU 53 THR 54 GLU 55 GLU 56 ILE 57 VAL 58 ASN 59 LYS 60 ILE 61 ILE 62 THR 63 GLU 64 ALA 65 PRO 66 LYS 67 LEU 68 GLY 69 GLU 70 LYS 71 GLU 72 LEU 73 ILE 74 TYR 75 GLN 76 THR 77 PHE 78 LYS 79 GLN 80 PHE 81 SER 82 ASP 83 GLU 84 LYS 85 LYS 86 ASP 87 GLU 88 LYS 89 GLU 90 LYS 91 PHE 92 PHE 93 ALA 94 SER 95 THR 96 ASN 97 GLY 98 ASP 99 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 EMBL Q54TG6 'Lupus La protein' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $RRM 'Dictyostelium discoideum' 44689 Eukaryota . Dictyostelium discoideum 'DDB_0204655, DDB_G0281763' 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 $RRM 'recombinant technology' . Escherichia coli BL21(DE3) pET 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 $RRM 0.35 mM '[U-98% 15N]' 'buffer salts' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRM 0.35 mM '[U-98% 13C; U-98% 15N]' 'buffer salts' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # 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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7 . pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' 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' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'RRM domain' _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 1 1 GLY H H 8.85 0.02 1 2 1 1 GLY HA2 H 3.91 0.02 2 3 1 1 GLY HA3 H 4.26 0.02 2 4 1 1 GLY C C 174.3 0.3 1 5 1 1 GLY CA C 46.2 0.3 1 6 1 1 GLY N N 108.9 0.3 1 7 2 2 LYS H H 7.54 0.02 1 8 2 2 LYS HA H 4.16 0.02 1 9 2 2 LYS HB2 H 2.27 0.02 2 10 2 2 LYS HB3 H 1.64 0.02 2 11 2 2 LYS C C 174.0 0.3 1 12 2 2 LYS CA C 56.8 0.3 1 13 2 2 LYS CB C 31.4 0.3 1 14 2 2 LYS CG C 24.6 0.3 1 15 2 2 LYS CD C 29.7 0.3 1 16 2 2 LYS CE C 41.9 0.3 1 17 2 2 LYS N N 116.3 0.3 1 18 3 3 THR H H 7.58 0.02 1 19 3 3 THR HA H 5.27 0.02 1 20 3 3 THR HB H 3.78 0.02 1 21 3 3 THR HG2 H 1.15 0.02 1 22 3 3 THR C C 172.1 0.3 1 23 3 3 THR CA C 62.1 0.3 1 24 3 3 THR CB C 70.8 0.3 1 25 3 3 THR CG2 C 23.3 0.3 1 26 3 3 THR N N 116.7 0.3 1 27 4 4 LEU H H 9.90 0.02 1 28 4 4 LEU HA H 4.89 0.02 1 29 4 4 LEU HB2 H 2.29 0.02 2 30 4 4 LEU HB3 H 1.71 0.02 2 31 4 4 LEU HG H 1.12 0.02 1 32 4 4 LEU HD1 H 1.89 0.02 1 33 4 4 LEU HD2 H 1.17 0.02 1 34 4 4 LEU C C 174.4 0.3 1 35 4 4 LEU CA C 53.0 0.3 1 36 4 4 LEU CB C 47.7 0.3 1 37 4 4 LEU CG C 28.5 0.3 1 38 4 4 LEU CD1 C 26.9 0.3 1 39 4 4 LEU CD2 C 24.4 0.3 1 40 4 4 LEU N N 127.9 0.3 1 41 5 5 TYR H H 9.03 0.02 1 42 5 5 TYR HA H 5.45 0.02 1 43 5 5 TYR C C 174.1 0.3 1 44 5 5 TYR CA C 55.4 0.3 1 45 5 5 TYR CB C 40.8 0.3 1 46 5 5 TYR CD1 C 117.6 0.3 1 47 5 5 TYR CE1 C 133.0 0.3 1 48 5 5 TYR N N 125.0 0.3 1 49 6 6 SER H H 7.53 0.02 1 50 6 6 SER HA H 5.22 0.02 1 51 6 6 SER C C 171.5 0.3 1 52 6 6 SER CA C 54.2 0.3 1 53 6 6 SER CB C 65.6 0.3 1 54 6 6 SER N N 119.4 0.3 1 55 7 7 LYS H H 7.81 0.02 1 56 7 7 LYS HA H 4.96 0.02 1 57 7 7 LYS HB2 H 1.60 0.02 2 58 7 7 LYS HB3 H 1.45 0.02 2 59 7 7 LYS HD2 H 1.70 0.02 2 60 7 7 LYS HD3 H 1.87 0.02 2 61 7 7 LYS C C 173.3 0.3 1 62 7 7 LYS CA C 54.9 0.3 1 63 7 7 LYS CB C 36.1 0.3 1 64 7 7 LYS CG C 24.6 0.3 1 65 7 7 LYS CD C 29.5 0.3 1 66 7 7 LYS CE C 41.9 0.3 1 67 7 7 LYS N N 121.8 0.3 1 68 8 8 GLY H H 7.78 0.02 1 69 8 8 GLY HA2 H 3.62 0.02 2 70 8 8 GLY HA3 H 4.40 0.02 2 71 8 8 GLY C C 174.6 0.3 1 72 8 8 GLY CA C 44.4 0.3 1 73 8 8 GLY N N 109.2 0.3 1 74 9 9 TRP H H 8.38 0.02 1 75 9 9 TRP HA H 3.97 0.02 1 76 9 9 TRP HB2 H 3.88 0.02 2 77 9 9 TRP HB3 H 2.91 0.02 2 78 9 9 TRP HD1 H 6.47 0.02 1 79 9 9 TRP HE1 H 9.93 0.02 1 80 9 9 TRP HE3 H 7.61 0.02 1 81 9 9 TRP HZ2 H 6.87 0.02 1 82 9 9 TRP HZ3 H 6.17 0.02 1 83 9 9 TRP HH2 H 5.83 0.02 1 84 9 9 TRP C C 174.7 0.3 1 85 9 9 TRP CA C 57.5 0.3 1 86 9 9 TRP CB C 27.9 0.3 1 87 9 9 TRP CD1 C 124.8 0.3 1 88 9 9 TRP CE3 C 132.5 0.3 1 89 9 9 TRP CZ2 C 114.4 0.3 1 90 9 9 TRP CZ3 C 132.0 0.3 1 91 9 9 TRP CH2 C 123.8 0.3 1 92 9 9 TRP N N 123.5 0.3 1 93 9 9 TRP NE1 N 131.4 0.3 1 94 10 10 PRO HA H 4.66 0.02 1 95 10 10 PRO HB2 H 2.44 0.02 2 96 10 10 PRO HB3 H 2.24 0.02 2 97 10 10 PRO HG2 H 2.11 0.02 2 98 10 10 PRO HG3 H 2.07 0.02 2 99 10 10 PRO HD2 H 3.81 0.02 2 100 10 10 PRO HD3 H 3.52 0.02 2 101 10 10 PRO C C 178.9 0.3 1 102 10 10 PRO CA C 62.7 0.3 1 103 10 10 PRO CB C 33.0 0.3 1 104 10 10 PRO CG C 27.4 0.3 1 105 10 10 PRO CD C 50.4 0.3 1 106 11 11 GLU H H 9.42 0.02 1 107 11 11 GLU HA H 4.28 0.02 1 108 11 11 GLU HB2 H 2.46 0.02 2 109 11 11 GLU HB3 H 2.22 0.02 2 110 11 11 GLU C C 175.6 0.3 1 111 11 11 GLU CA C 60.1 0.3 1 112 11 11 GLU CB C 29.7 0.3 1 113 11 11 GLU CG C 36.3 0.3 1 114 11 11 GLU N N 121.6 0.3 1 115 12 12 ASP H H 8.34 0.02 1 116 12 12 ASP HA H 4.65 0.02 1 117 12 12 ASP HB2 H 2.98 0.02 2 118 12 12 ASP HB3 H 2.61 0.02 2 119 12 12 ASP C C 176.1 0.3 1 120 12 12 ASP CA C 52.9 0.3 1 121 12 12 ASP CB C 39.3 0.3 1 122 12 12 ASP N N 116.2 0.3 1 123 13 13 THR H H 7.35 0.02 1 124 13 13 THR HA H 3.71 0.02 1 125 13 13 THR HB H 3.59 0.02 1 126 13 13 THR HG2 H 0.73 0.02 1 127 13 13 THR C C 172.1 0.3 1 128 13 13 THR CA C 66.8 0.3 1 129 13 13 THR CB C 69.0 0.3 1 130 13 13 THR CG2 C 22.1 0.3 1 131 13 13 THR N N 117.2 0.3 1 132 14 14 THR H H 6.40 0.02 1 133 14 14 THR HA H 4.47 0.02 1 134 14 14 THR HB H 4.60 0.02 1 135 14 14 THR HG2 H 1.21 0.02 1 136 14 14 THR C C 174.8 0.3 1 137 14 14 THR CA C 58.1 0.3 1 138 14 14 THR CB C 72.8 0.3 1 139 14 14 THR CG2 C 21.6 0.3 1 140 14 14 THR N N 113.9 0.3 1 141 15 15 ILE H H 8.83 0.02 1 142 15 15 ILE HA H 3.18 0.02 1 143 15 15 ILE HB H 1.65 0.02 1 144 15 15 ILE HG12 H 1.53 0.02 2 145 15 15 ILE HG13 H 0.88 0.02 2 146 15 15 ILE HG2 H 0.75 0.02 1 147 15 15 ILE HD1 H 0.89 0.02 1 148 15 15 ILE C C 177.4 0.3 1 149 15 15 ILE CA C 66.4 0.3 1 150 15 15 ILE CB C 37.8 0.3 1 151 15 15 ILE CG1 C 28.7 0.3 1 152 15 15 ILE CG2 C 16.7 0.3 1 153 15 15 ILE CD1 C 13.4 0.3 1 154 15 15 ILE N N 120.0 0.3 1 155 16 16 GLU H H 8.75 0.02 1 156 16 16 GLU HA H 4.04 0.02 1 157 16 16 GLU HB2 H 1.93 0.02 2 158 16 16 GLU HB3 H 2.03 0.02 2 159 16 16 GLU HG2 H 2.46 0.02 2 160 16 16 GLU HG3 H 2.24 0.02 2 161 16 16 GLU C C 179.2 0.3 1 162 16 16 GLU CA C 60.7 0.3 1 163 16 16 GLU CB C 28.5 0.3 1 164 16 16 GLU CG C 37.3 0.3 1 165 16 16 GLU N N 119.2 0.3 1 166 17 17 LYS H H 7.68 0.02 1 167 17 17 LYS HA H 4.15 0.02 1 168 17 17 LYS HB2 H 2.06 0.02 2 169 17 17 LYS HB3 H 1.93 0.02 2 170 17 17 LYS HG2 H 1.67 0.02 2 171 17 17 LYS HG3 H 1.59 0.02 2 172 17 17 LYS HD2 H 1.88 0.02 2 173 17 17 LYS HD3 H 1.84 0.02 2 174 17 17 LYS C C 179.8 0.3 1 175 17 17 LYS CA C 59.3 0.3 1 176 17 17 LYS CB C 33.2 0.3 1 177 17 17 LYS CG C 25.8 0.3 1 178 17 17 LYS CD C 29.6 0.3 1 179 17 17 LYS CE C 42.1 0.3 1 180 17 17 LYS N N 119.5 0.3 1 181 18 18 VAL H H 7.63 0.02 1 182 18 18 VAL HA H 3.35 0.02 1 183 18 18 VAL HB H 1.82 0.02 1 184 18 18 VAL HG1 H 0.42 0.02 1 185 18 18 VAL HG2 H -0.30 0.02 1 186 18 18 VAL C C 177.7 0.3 1 187 18 18 VAL CA C 67.1 0.3 1 188 18 18 VAL CB C 31.2 0.3 1 189 18 18 VAL CG1 C 21.9 0.3 1 190 18 18 VAL N N 121.7 0.3 1 191 19 19 GLN H H 8.31 0.02 1 192 19 19 GLN HA H 4.02 0.02 1 193 19 19 GLN HB2 H 2.12 0.02 2 194 19 19 GLN HB3 H 2.32 0.02 2 195 19 19 GLN HG2 H 2.45 0.02 2 196 19 19 GLN HG3 H 2.20 0.02 2 197 19 19 GLN HE21 H 7.61 0.02 1 198 19 19 GLN HE22 H 6.92 0.02 1 199 19 19 GLN C C 179.8 0.3 1 200 19 19 GLN CA C 59.5 0.3 1 201 19 19 GLN CB C 28.4 0.3 1 202 19 19 GLN CG C 34.0 0.3 1 203 19 19 GLN N N 118.0 0.3 1 204 19 19 GLN NE2 N 111.8 0.3 1 205 20 20 GLU H H 8.50 0.02 1 206 20 20 GLU HA H 4.16 0.02 1 207 20 20 GLU HB2 H 2.21 0.02 2 208 20 20 GLU HB3 H 2.15 0.02 2 209 20 20 GLU HG2 H 2.46 0.02 2 210 20 20 GLU HG3 H 2.34 0.02 2 211 20 20 GLU C C 178.6 0.3 1 212 20 20 GLU CA C 59.2 0.3 1 213 20 20 GLU CB C 29.6 0.3 1 214 20 20 GLU CG C 36.1 0.3 1 215 20 20 GLU N N 119.7 0.3 1 216 21 21 PHE H H 8.38 0.02 1 217 21 21 PHE HA H 4.33 0.02 1 218 21 21 PHE HB2 H 3.25 0.02 2 219 21 21 PHE HB3 H 3.40 0.02 2 220 21 21 PHE C C 179.0 0.3 1 221 21 21 PHE CA C 62.0 0.3 1 222 21 21 PHE CB C 39.4 0.3 1 223 21 21 PHE CD1 C 117.3 0.3 1 224 21 21 PHE CE1 C 128.0 0.3 1 225 21 21 PHE N N 121.5 0.3 1 226 22 22 PHE H H 8.20 0.02 1 227 22 22 PHE HA H 4.45 0.02 1 228 22 22 PHE HB2 H 3.70 0.02 2 229 22 22 PHE HB3 H 3.08 0.02 2 230 22 22 PHE C C 177.1 0.3 1 231 22 22 PHE CA C 63.4 0.3 1 232 22 22 PHE CB C 38.8 0.3 1 233 22 22 PHE CD1 C 131.4 0.3 1 234 22 22 PHE CE1 C 128.9 0.3 1 235 22 22 PHE N N 116.7 0.3 1 236 23 23 ASN H H 7.95 0.02 1 237 23 23 ASN HA H 4.50 0.02 1 238 23 23 ASN HD21 H 6.90 0.02 1 239 23 23 ASN HD22 H 7.60 0.02 1 240 23 23 ASN C C 177.4 0.3 1 241 23 23 ASN CA C 56.7 0.3 1 242 23 23 ASN CB C 39.3 0.3 1 243 23 23 ASN N N 117.9 0.3 1 244 23 23 ASN ND2 N 113.0 0.3 1 245 24 24 ALA H H 8.21 0.02 1 246 24 24 ALA HA H 4.17 0.02 1 247 24 24 ALA HB H 1.44 0.02 1 248 24 24 ALA C C 177.8 0.3 1 249 24 24 ALA CA C 54.0 0.3 1 250 24 24 ALA CB C 18.7 0.3 1 251 24 24 ALA N N 120.5 0.3 1 252 25 25 ASN H H 7.44 0.02 1 253 25 25 ASN HA H 4.79 0.02 1 254 25 25 ASN HB2 H 2.28 0.02 2 255 25 25 ASN HB3 H 2.03 0.02 2 256 25 25 ASN HD21 H 6.41 0.02 1 257 25 25 ASN HD22 H 6.85 0.02 1 258 25 25 ASN C C 173.7 0.3 1 259 25 25 ASN CA C 52.3 0.3 1 260 25 25 ASN CB C 38.3 0.3 1 261 25 25 ASN N N 117.5 0.3 1 262 25 25 ASN ND2 N 118.4 0.3 1 263 26 26 GLY H H 7.38 0.02 1 264 26 26 GLY HA2 H 3.29 0.02 2 265 26 26 GLY HA3 H 4.29 0.02 2 266 26 26 GLY C C 174.7 0.3 1 267 26 26 GLY CA C 44.5 0.3 1 268 26 26 GLY N N 104.5 0.3 1 269 27 27 GLY H H 7.54 0.02 1 270 27 27 GLY HA2 H 4.10 0.02 2 271 27 27 GLY HA3 H 3.80 0.02 2 272 27 27 GLY C C 174.2 0.3 1 273 27 27 GLY CA C 46.3 0.3 1 274 27 27 GLY N N 109.1 0.3 1 275 28 28 TYR H H 7.17 0.02 1 276 28 28 TYR HA H 4.60 0.02 1 277 28 28 TYR HB2 H 2.73 0.02 2 278 28 28 TYR HB3 H 3.17 0.02 2 279 28 28 TYR C C 175.4 0.3 1 280 28 28 TYR CA C 56.4 0.3 1 281 28 28 TYR CB C 39.8 0.3 1 282 28 28 TYR CD1 C 118.4 0.3 1 283 28 28 TYR CE1 C 132.8 0.3 1 284 28 28 TYR N N 120.5 0.3 1 285 29 29 LYS H H 8.90 0.02 1 286 29 29 LYS HA H 4.29 0.02 1 287 29 29 LYS HB2 H 1.82 0.02 2 288 29 29 LYS HB3 H 1.77 0.02 2 289 29 29 LYS HG2 H 1.37 0.02 2 290 29 29 LYS HG3 H 1.21 0.02 2 291 29 29 LYS C C 175.4 0.3 1 292 29 29 LYS CA C 55.4 0.3 1 293 29 29 LYS CB C 32.9 0.3 1 294 29 29 LYS CG C 24.6 0.3 1 295 29 29 LYS CD C 29.1 0.3 1 296 29 29 LYS CE C 42.2 0.3 1 297 29 29 LYS N N 124.1 0.3 1 298 30 30 VAL H H 8.30 0.02 1 299 30 30 VAL HA H 3.45 0.02 1 300 30 30 VAL HB H 1.69 0.02 1 301 30 30 VAL HG1 H 0.51 0.02 1 302 30 30 VAL HG2 H 0.74 0.02 1 303 30 30 VAL C C 175.6 0.3 1 304 30 30 VAL CA C 61.5 0.3 1 305 30 30 VAL CB C 32.1 0.3 1 306 30 30 VAL CG1 C 22.4 0.3 1 307 30 30 VAL CG2 C 23.1 0.3 1 308 30 30 VAL N N 126.7 0.3 1 309 31 31 VAL H H 8.56 0.02 1 310 31 31 VAL HA H 3.68 0.02 1 311 31 31 VAL HB H 1.57 0.02 1 312 31 31 VAL HG1 H 0.75 0.02 1 313 31 31 VAL HG2 H 0.84 0.02 1 314 31 31 VAL C C 176.3 0.3 1 315 31 31 VAL CA C 64.5 0.3 1 316 31 31 VAL CB C 32.1 0.3 1 317 31 31 VAL CG1 C 20.6 0.3 1 318 31 31 VAL CG2 C 21.0 0.3 1 319 31 31 VAL N N 128.3 0.3 1 320 32 32 SER H H 7.03 0.02 1 321 32 32 SER HA H 4.44 0.02 1 322 32 32 SER HB2 H 3.72 0.02 2 323 32 32 SER HB3 H 3.60 0.02 2 324 32 32 SER C C 172.4 0.3 1 325 32 32 SER CA C 57.2 0.3 1 326 32 32 SER CB C 64.7 0.3 1 327 32 32 SER N N 110.8 0.3 1 328 33 33 VAL H H 8.40 0.02 1 329 33 33 VAL HA H 4.46 0.02 1 330 33 33 VAL HB H 1.74 0.02 1 331 33 33 VAL HG1 H 0.39 0.02 1 332 33 33 VAL HG2 H 0.57 0.02 1 333 33 33 VAL C C 173.9 0.3 1 334 33 33 VAL CA C 61.5 0.3 1 335 33 33 VAL CB C 34.4 0.3 1 336 33 33 VAL CG1 C 21.3 0.3 1 337 33 33 VAL CG2 C 22.1 0.3 1 338 33 33 VAL N N 122.2 0.3 1 339 34 34 ARG H H 9.22 0.02 1 340 34 34 ARG HA H 4.64 0.02 1 341 34 34 ARG HG2 H 1.51 0.02 2 342 34 34 ARG HG3 H 1.58 0.02 2 343 34 34 ARG HD2 H 3.18 0.02 2 344 34 34 ARG HD3 H 3.09 0.02 2 345 34 34 ARG C C 175.7 0.3 1 346 34 34 ARG CA C 54.7 0.3 1 347 34 34 ARG CB C 31.1 0.3 1 348 34 34 ARG CG C 26.4 0.3 1 349 34 34 ARG CD C 43.3 0.3 1 350 34 34 ARG N N 128.0 0.3 1 351 35 35 LEU H H 8.83 0.02 1 352 35 35 LEU HA H 4.44 0.02 1 353 35 35 LEU HB2 H 1.57 0.02 2 354 35 35 LEU HB3 H 1.82 0.02 2 355 35 35 LEU HG H 0.58 0.02 1 356 35 35 LEU HD1 H 0.59 0.02 1 357 35 35 LEU HD2 H 0.29 0.02 1 358 35 35 LEU C C 177.1 0.3 1 359 35 35 LEU CA C 55.6 0.3 1 360 35 35 LEU CB C 41.3 0.3 1 361 35 35 LEU CG C 26.4 0.3 1 362 35 35 LEU CD1 C 25.7 0.3 1 363 35 35 LEU CD2 C 22.3 0.3 1 364 35 35 LEU N N 124.3 0.3 1 365 36 36 ARG H H 8.61 0.02 1 366 36 36 ARG HA H 4.47 0.02 1 367 36 36 ARG HB2 H 1.98 0.02 2 368 36 36 ARG HB3 H 1.85 0.02 2 369 36 36 ARG C C 175.9 0.3 1 370 36 36 ARG CA C 57.1 0.3 1 371 36 36 ARG CB C 29.2 0.3 1 372 36 36 ARG CG C 28.3 0.3 1 373 36 36 ARG CD C 42.7 0.3 1 374 36 36 ARG N N 123.9 0.3 1 375 37 37 LYS H H 8.69 0.02 1 376 37 37 LYS HA H 5.16 0.02 1 377 37 37 LYS HB2 H 1.79 0.02 2 378 37 37 LYS HB3 H 1.74 0.02 2 379 37 37 LYS HG2 H 1.33 0.02 2 380 37 37 LYS HG3 H 1.45 0.02 2 381 37 37 LYS C C 177.3 0.3 1 382 37 37 LYS CA C 54.9 0.3 1 383 37 37 LYS CB C 36.4 0.3 1 384 37 37 LYS CG C 25.0 0.3 1 385 37 37 LYS CD C 29.3 0.3 1 386 37 37 LYS CE C 42.2 0.3 1 387 37 37 LYS N N 121.7 0.3 1 388 38 38 LYS H H 8.85 0.02 1 389 38 38 LYS HA H 4.86 0.02 1 390 38 38 LYS HB2 H 2.08 0.02 2 391 38 38 LYS HB3 H 1.98 0.02 2 392 38 38 LYS HG2 H 1.33 0.02 2 393 38 38 LYS HG3 H 1.39 0.02 2 394 38 38 LYS C C 178.9 0.3 1 395 38 38 LYS CA C 56.0 0.3 1 396 38 38 LYS CB C 34.1 0.3 1 397 38 38 LYS CG C 26.1 0.3 1 398 38 38 LYS CD C 29.4 0.3 1 399 38 38 LYS CE C 41.9 0.3 1 400 38 38 LYS N N 120.2 0.3 1 401 39 39 SER HA H 4.22 0.02 1 402 39 39 SER C C 176.2 0.3 1 403 39 39 SER CA C 61.0 0.3 1 404 39 39 SER CB C 62.8 0.3 1 405 40 40 ASP H H 8.15 0.02 1 406 40 40 ASP HA H 4.31 0.02 1 407 40 40 ASP HB2 H 2.70 0.02 2 408 40 40 ASP HB3 H 2.58 0.02 2 409 40 40 ASP C C 178.0 0.3 1 410 40 40 ASP CA C 56.4 0.3 1 411 40 40 ASP CB C 40.5 0.3 1 412 40 40 ASP N N 122.0 0.3 1 413 41 41 LYS H H 7.72 0.02 1 414 41 41 LYS HA H 4.02 0.02 1 415 41 41 LYS HB2 H 1.94 0.02 2 416 41 41 LYS HB3 H 2.01 0.02 2 417 41 41 LYS CA C 58.4 0.3 1 418 41 41 LYS CB C 29.6 0.3 1 419 41 41 LYS CG C 24.7 0.3 1 420 41 41 LYS CD C 28.2 0.3 1 421 41 41 LYS N N 119.4 0.3 1 422 42 42 SER H H 8.33 0.02 1 423 42 42 SER HA H 4.49 0.02 1 424 42 42 SER HB2 H 3.93 0.02 2 425 42 42 SER HB3 H 3.89 0.02 2 426 42 42 SER C C 174.1 0.3 1 427 42 42 SER CA C 58.5 0.3 1 428 42 42 SER CB C 64.1 0.3 1 429 42 42 SER N N 116.1 0.3 1 430 43 43 PHE H H 8.98 0.02 1 431 43 43 PHE HA H 4.88 0.02 1 432 43 43 PHE HB2 H 3.53 0.02 2 433 43 43 PHE HB3 H 3.22 0.02 2 434 43 43 PHE C C 176.6 0.3 1 435 43 43 PHE CA C 57.7 0.3 1 436 43 43 PHE CB C 39.6 0.3 1 437 43 43 PHE CD1 C 131.4 0.3 1 438 43 43 PHE CE1 C 129.0 0.3 1 439 43 43 PHE N N 121.7 0.3 1 440 44 44 LYS H H 8.60 0.02 1 441 44 44 LYS HA H 4.97 0.02 1 442 44 44 LYS HB2 H 1.66 0.02 2 443 44 44 LYS HB3 H 1.52 0.02 2 444 44 44 LYS HG2 H 1.31 0.02 2 445 44 44 LYS HG3 H 1.43 0.02 2 446 44 44 LYS C C 176.6 0.3 1 447 44 44 LYS CA C 56.9 0.3 1 448 44 44 LYS CB C 34.5 0.3 1 449 44 44 LYS CG C 25.9 0.3 1 450 44 44 LYS CD C 29.5 0.3 1 451 44 44 LYS CE C 41.9 0.3 1 452 44 44 LYS N N 125.8 0.3 1 453 45 45 GLY HA2 H 4.35 0.02 2 454 45 45 GLY HA3 H 3.30 0.02 2 455 45 45 GLY C C 171.6 0.3 1 456 45 45 GLY CA C 46.2 0.3 1 457 46 46 SER H H 6.90 0.02 1 458 46 46 SER HA H 5.54 0.02 1 459 46 46 SER HB2 H 3.81 0.02 2 460 46 46 SER HB3 H 3.69 0.02 2 461 46 46 SER C C 172.9 0.3 1 462 46 46 SER CA C 54.7 0.3 1 463 46 46 SER CB C 67.6 0.3 1 464 46 46 SER N N 113.2 0.3 1 465 47 47 PHE H H 8.16 0.02 1 466 47 47 PHE HA H 5.16 0.02 1 467 47 47 PHE HB2 H 3.09 0.02 2 468 47 47 PHE HB3 H 2.89 0.02 2 469 47 47 PHE HD1 H 6.38 0.02 1 470 47 47 PHE C C 172.2 0.3 1 471 47 47 PHE CA C 56.1 0.3 1 472 47 47 PHE CB C 43.0 0.3 1 473 47 47 PHE CD1 C 131.3 0.3 1 474 47 47 PHE CE1 C 132.7 0.3 1 475 47 47 PHE N N 111.5 0.3 1 476 48 48 LEU H H 8.11 0.02 1 477 48 48 LEU HA H 5.61 0.02 1 478 48 48 LEU HB2 H 1.65 0.02 2 479 48 48 LEU HB3 H 1.23 0.02 2 480 48 48 LEU HG H 1.48 0.02 1 481 48 48 LEU HD1 H 0.77 0.02 1 482 48 48 LEU HD2 H 0.63 0.02 1 483 48 48 LEU C C 175.9 0.3 1 484 48 48 LEU CA C 53.0 0.3 1 485 48 48 LEU CB C 44.3 0.3 1 486 48 48 LEU CG C 26.7 0.3 1 487 48 48 LEU CD1 C 25.4 0.3 1 488 48 48 LEU CD2 C 23.9 0.3 1 489 48 48 LEU N N 117.0 0.3 1 490 49 49 ALA H H 9.57 0.02 1 491 49 49 ALA HA H 5.19 0.02 1 492 49 49 ALA HB H 1.26 0.02 1 493 49 49 ALA C C 174.1 0.3 1 494 49 49 ALA CA C 50.4 0.3 1 495 49 49 ALA CB C 22.7 0.3 1 496 49 49 ALA N N 125.7 0.3 1 497 50 50 ASP H H 8.41 0.02 1 498 50 50 ASP HA H 5.60 0.02 1 499 50 50 ASP HB2 H 2.43 0.02 2 500 50 50 ASP HB3 H 2.35 0.02 2 501 50 50 ASP C C 174.8 0.3 1 502 50 50 ASP CA C 52.5 0.3 1 503 50 50 ASP CB C 42.3 0.3 1 504 50 50 ASP N N 121.8 0.3 1 505 51 51 PHE H H 8.93 0.02 1 506 51 51 PHE HA H 4.64 0.02 1 507 51 51 PHE HB2 H 2.55 0.02 2 508 51 51 PHE HB3 H 3.43 0.02 2 509 51 51 PHE C C 176.1 0.3 1 510 51 51 PHE CA C 57.2 0.3 1 511 51 51 PHE CB C 42.0 0.3 1 512 51 51 PHE CD1 C 131.5 0.3 1 513 51 51 PHE CE1 C 131.5 0.3 1 514 51 51 PHE N N 119.8 0.3 1 515 52 52 GLU H H 9.99 0.02 1 516 52 52 GLU HA H 3.99 0.02 1 517 52 52 GLU HG2 H 2.22 0.02 2 518 52 52 GLU HG3 H 2.54 0.02 2 519 52 52 GLU C C 177.2 0.3 1 520 52 52 GLU CA C 60.4 0.3 1 521 52 52 GLU CB C 31.6 0.3 1 522 52 52 GLU CG C 38.3 0.3 1 523 52 52 GLU N N 117.1 0.3 1 524 53 53 THR H H 7.05 0.02 1 525 53 53 THR HA H 4.92 0.02 1 526 53 53 THR HB H 4.71 0.02 1 527 53 53 THR HG2 H 1.27 0.02 1 528 53 53 THR C C 173.6 0.3 1 529 53 53 THR CA C 58.6 0.3 1 530 53 53 THR CB C 73.1 0.3 1 531 53 53 THR CG2 C 21.7 0.3 1 532 53 53 THR N N 101.6 0.3 1 533 54 54 GLU H H 9.12 0.02 1 534 54 54 GLU HA H 4.10 0.02 1 535 54 54 GLU HB2 H 2.05 0.02 2 536 54 54 GLU HB3 H 1.96 0.02 2 537 54 54 GLU HG2 H 2.32 0.02 2 538 54 54 GLU HG3 H 2.21 0.02 2 539 54 54 GLU C C 177.8 0.3 1 540 54 54 GLU CA C 58.4 0.3 1 541 54 54 GLU CB C 30.0 0.3 1 542 54 54 GLU CG C 36.5 0.3 1 543 54 54 GLU N N 121.3 0.3 1 544 55 55 GLU H H 8.40 0.02 1 545 55 55 GLU HA H 4.00 0.02 1 546 55 55 GLU HB2 H 1.93 0.02 2 547 55 55 GLU HB3 H 2.12 0.02 2 548 55 55 GLU C C 179.3 0.3 1 549 55 55 GLU CA C 60.0 0.3 1 550 55 55 GLU CB C 28.9 0.3 1 551 55 55 GLU CG C 36.8 0.3 1 552 55 55 GLU N N 119.2 0.3 1 553 56 56 ILE H H 7.61 0.02 1 554 56 56 ILE HA H 3.29 0.02 1 555 56 56 ILE HB H 1.70 0.02 1 556 56 56 ILE HG12 H 1.07 0.02 2 557 56 56 ILE HG13 H 1.62 0.02 2 558 56 56 ILE HG2 H 0.26 0.02 1 559 56 56 ILE HD1 H 1.18 0.02 1 560 56 56 ILE C C 176.3 0.3 1 561 56 56 ILE CA C 65.6 0.3 1 562 56 56 ILE CB C 38.6 0.3 1 563 56 56 ILE CG1 C 30.0 0.3 1 564 56 56 ILE CG2 C 17.7 0.3 1 565 56 56 ILE CD1 C 14.4 0.3 1 566 56 56 ILE N N 120.6 0.3 1 567 57 57 VAL H H 6.67 0.02 1 568 57 57 VAL HA H 2.89 0.02 1 569 57 57 VAL HB H 2.26 0.02 1 570 57 57 VAL HG1 H 0.89 0.02 1 571 57 57 VAL HG2 H 0.99 0.02 1 572 57 57 VAL C C 177.0 0.3 1 573 57 57 VAL CA C 67.6 0.3 1 574 57 57 VAL CB C 31.4 0.3 1 575 57 57 VAL CG1 C 21.6 0.3 1 576 57 57 VAL CG2 C 24.2 0.3 1 577 57 57 VAL N N 118.4 0.3 1 578 58 58 ASN H H 7.89 0.02 1 579 58 58 ASN HA H 4.31 0.02 1 580 58 58 ASN HD21 H 6.90 0.02 1 581 58 58 ASN HD22 H 7.35 0.02 1 582 58 58 ASN C C 178.1 0.3 1 583 58 58 ASN CA C 55.9 0.3 1 584 58 58 ASN CB C 37.8 0.3 1 585 58 58 ASN N N 114.7 0.3 1 586 58 58 ASN ND2 N 110.9 0.3 1 587 59 59 LYS H H 8.06 0.02 1 588 59 59 LYS HA H 3.94 0.02 1 589 59 59 LYS HB2 H 1.82 0.02 2 590 59 59 LYS HB3 H 1.92 0.02 2 591 59 59 LYS HD2 H 1.77 0.02 2 592 59 59 LYS HD3 H 1.70 0.02 2 593 59 59 LYS C C 178.2 0.3 1 594 59 59 LYS CA C 60.0 0.3 1 595 59 59 LYS CB C 32.6 0.3 1 596 59 59 LYS CG C 25.2 0.3 1 597 59 59 LYS CD C 29.6 0.3 1 598 59 59 LYS CE C 42.1 0.3 1 599 59 59 LYS N N 123.6 0.3 1 600 60 60 ILE H H 7.96 0.02 1 601 60 60 ILE HA H 3.32 0.02 1 602 60 60 ILE HB H 1.38 0.02 1 603 60 60 ILE HG12 H 0.30 0.02 2 604 60 60 ILE HG13 H 1.06 0.02 2 605 60 60 ILE HG2 H 0.48 0.02 1 606 60 60 ILE HD1 H -0.58 0.02 1 607 60 60 ILE C C 178.0 0.3 1 608 60 60 ILE CA C 66.1 0.3 1 609 60 60 ILE CB C 37.8 0.3 1 610 60 60 ILE CG1 C 29.8 0.3 1 611 60 60 ILE CG2 C 18.6 0.3 1 612 60 60 ILE CD1 C 14.5 0.3 1 613 60 60 ILE N N 120.8 0.3 1 614 61 61 ILE H H 7.85 0.02 1 615 61 61 ILE HA H 3.35 0.02 1 616 61 61 ILE HB H 1.83 0.02 1 617 61 61 ILE HG12 H 1.80 0.02 2 618 61 61 ILE HG13 H 0.85 0.02 2 619 61 61 ILE HG2 H 0.97 0.02 1 620 61 61 ILE HD1 H 0.85 0.02 1 621 61 61 ILE CA C 65.8 0.3 1 622 61 61 ILE CB C 38.0 0.3 1 623 61 61 ILE CG1 C 30.2 0.3 1 624 61 61 ILE CG2 C 17.1 0.3 1 625 61 61 ILE CD1 C 14.8 0.3 1 626 61 61 ILE N N 117.7 0.3 1 627 62 62 THR H H 7.66 0.02 1 628 62 62 THR HA H 3.96 0.02 1 629 62 62 THR HB H 4.28 0.02 1 630 62 62 THR HG2 H 1.27 0.02 1 631 62 62 THR C C 176.2 0.3 1 632 62 62 THR CA C 66.1 0.3 1 633 62 62 THR CB C 69.1 0.3 1 634 62 62 THR CG2 C 21.3 0.3 1 635 62 62 THR N N 113.4 0.3 1 636 63 63 GLU H H 8.47 0.02 1 637 63 63 GLU HA H 3.91 0.02 1 638 63 63 GLU HB2 H 2.03 0.02 2 639 63 63 GLU HB3 H 1.92 0.02 2 640 63 63 GLU HG2 H 2.48 0.02 2 641 63 63 GLU HG3 H 2.27 0.02 2 642 63 63 GLU C C 176.7 0.3 1 643 63 63 GLU CA C 58.7 0.3 1 644 63 63 GLU CB C 30.1 0.3 1 645 63 63 GLU CG C 36.8 0.3 1 646 63 63 GLU N N 122.1 0.3 1 647 64 64 ALA H H 8.72 0.02 1 648 64 64 ALA HA H 3.83 0.02 1 649 64 64 ALA HB H 1.47 0.02 1 650 64 64 ALA C C 173.8 0.3 1 651 64 64 ALA CA C 52.0 0.3 1 652 64 64 ALA CB C 18.0 0.3 1 653 64 64 ALA N N 120.1 0.3 1 654 65 65 PRO HA H 4.48 0.02 1 655 65 65 PRO HB2 H 2.22 0.02 2 656 65 65 PRO HB3 H 1.93 0.02 2 657 65 65 PRO HG2 H 2.09 0.02 2 658 65 65 PRO HG3 H 2.46 0.02 2 659 65 65 PRO HD2 H 3.53 0.02 2 660 65 65 PRO HD3 H 3.37 0.02 2 661 65 65 PRO C C 177.7 0.3 1 662 65 65 PRO CA C 63.3 0.3 1 663 65 65 PRO CB C 31.0 0.3 1 664 65 65 PRO CG C 27.1 0.3 1 665 65 65 PRO CD C 50.5 0.3 1 666 66 66 LYS H H 8.49 0.02 1 667 66 66 LYS HA H 4.43 0.02 1 668 66 66 LYS HG2 H 1.74 0.02 2 669 66 66 LYS HG3 H 1.45 0.02 2 670 66 66 LYS HE2 H 3.02 0.02 2 671 66 66 LYS HE3 H 2.93 0.02 2 672 66 66 LYS C C 175.7 0.3 1 673 66 66 LYS CA C 56.5 0.3 1 674 66 66 LYS CB C 35.1 0.3 1 675 66 66 LYS CG C 25.9 0.3 1 676 66 66 LYS CD C 29.6 0.3 1 677 66 66 LYS CE C 42.2 0.3 1 678 66 66 LYS N N 123.3 0.3 1 679 67 67 LEU H H 7.91 0.02 1 680 67 67 LEU HA H 4.69 0.02 1 681 67 67 LEU HB2 H 0.62 0.02 2 682 67 67 LEU HB3 H 1.38 0.02 2 683 67 67 LEU HG H 1.18 0.02 1 684 67 67 LEU HD1 H 0.32 0.02 1 685 67 67 LEU HD2 H 0.56 0.02 1 686 67 67 LEU C C 176.9 0.3 1 687 67 67 LEU CA C 52.9 0.3 1 688 67 67 LEU CB C 42.1 0.3 1 689 67 67 LEU CG C 26.9 0.3 1 690 67 67 LEU CD1 C 25.6 0.3 1 691 67 67 LEU CD2 C 23.3 0.3 1 692 67 67 LEU N N 122.0 0.3 1 693 68 68 GLY H H 8.72 0.02 1 694 68 68 GLY HA2 H 3.93 0.02 2 695 68 68 GLY HA3 H 3.64 0.02 2 696 68 68 GLY C C 174.3 0.3 1 697 68 68 GLY CA C 47.2 0.3 1 698 68 68 GLY N N 117.7 0.3 1 699 69 69 GLU H H 8.90 0.02 1 700 69 69 GLU HA H 4.24 0.02 1 701 69 69 GLU HB2 H 1.89 0.02 2 702 69 69 GLU HB3 H 2.22 0.02 2 703 69 69 GLU HG2 H 2.29 0.02 2 704 69 69 GLU HG3 H 2.19 0.02 2 705 69 69 GLU C C 176.2 0.3 1 706 69 69 GLU CA C 56.2 0.3 1 707 69 69 GLU CB C 29.9 0.3 1 708 69 69 GLU CG C 36.1 0.3 1 709 69 69 GLU N N 124.8 0.3 1 710 70 70 LYS H H 8.02 0.02 1 711 70 70 LYS HA H 4.26 0.02 1 712 70 70 LYS HB2 H 1.85 0.02 2 713 70 70 LYS HB3 H 1.79 0.02 2 714 70 70 LYS HG2 H 1.36 0.02 2 715 70 70 LYS HG3 H 1.42 0.02 2 716 70 70 LYS C C 175.0 0.3 1 717 70 70 LYS CA C 55.9 0.3 1 718 70 70 LYS CB C 33.4 0.3 1 719 70 70 LYS CG C 24.6 0.3 1 720 70 70 LYS CD C 28.9 0.3 1 721 70 70 LYS CE C 42.1 0.3 1 722 70 70 LYS N N 122.0 0.3 1 723 71 71 GLU H H 8.43 0.02 1 724 71 71 GLU HA H 4.31 0.02 1 725 71 71 GLU HB2 H 1.90 0.02 2 726 71 71 GLU HB3 H 1.98 0.02 2 727 71 71 GLU HG2 H 2.18 0.02 2 728 71 71 GLU HG3 H 2.33 0.02 2 729 71 71 GLU C C 175.7 0.3 1 730 71 71 GLU CA C 56.3 0.3 1 731 71 71 GLU CB C 30.2 0.3 1 732 71 71 GLU CG C 36.1 0.3 1 733 71 71 GLU N N 124.0 0.3 1 734 72 72 LEU H H 8.36 0.02 1 735 72 72 LEU HA H 4.41 0.02 1 736 72 72 LEU HB2 H 1.39 0.02 2 737 72 72 LEU HB3 H 0.59 0.02 2 738 72 72 LEU HG H -0.08 0.02 1 739 72 72 LEU HD1 H 0.63 0.02 1 740 72 72 LEU HD2 H -0.23 0.02 1 741 72 72 LEU C C 175.8 0.3 1 742 72 72 LEU CA C 53.0 0.3 1 743 72 72 LEU CB C 44.3 0.3 1 744 72 72 LEU CG C 25.6 0.3 1 745 72 72 LEU CD1 C 24.3 0.3 1 746 72 72 LEU CD2 C 21.9 0.3 1 747 72 72 LEU N N 126.2 0.3 1 748 73 73 ILE H H 7.67 0.02 1 749 73 73 ILE HA H 4.22 0.02 1 750 73 73 ILE HB H 1.51 0.02 1 751 73 73 ILE HG12 H 1.19 0.02 2 752 73 73 ILE HG13 H 1.43 0.02 2 753 73 73 ILE HG2 H 0.88 0.02 1 754 73 73 ILE HD1 H 0.79 0.02 1 755 73 73 ILE C C 175.0 0.3 1 756 73 73 ILE CA C 60.0 0.3 1 757 73 73 ILE CB C 39.5 0.3 1 758 73 73 ILE CG1 C 28.0 0.3 1 759 73 73 ILE CG2 C 17.1 0.3 1 760 73 73 ILE CD1 C 12.5 0.3 1 761 73 73 ILE N N 120.0 0.3 1 762 74 74 TYR H H 8.74 0.02 1 763 74 74 TYR HA H 5.44 0.02 1 764 74 74 TYR C C 174.7 0.3 1 765 74 74 TYR CA C 57.1 0.3 1 766 74 74 TYR CB C 42.8 0.3 1 767 74 74 TYR CD1 C 132.8 0.3 1 768 74 74 TYR CE1 C 130.6 0.3 1 769 74 74 TYR N N 125.8 0.3 1 770 75 75 GLN H H 9.64 0.02 1 771 75 75 GLN HA H 4.99 0.02 1 772 75 75 GLN HB2 H 2.25 0.02 2 773 75 75 GLN HB3 H 2.13 0.02 2 774 75 75 GLN HG2 H 2.40 0.02 2 775 75 75 GLN HG3 H 2.49 0.02 2 776 75 75 GLN HE21 H 6.69 0.02 1 777 75 75 GLN HE22 H 7.10 0.02 1 778 75 75 GLN C C 175.4 0.3 1 779 75 75 GLN CA C 54.2 0.3 1 780 75 75 GLN CB C 35.1 0.3 1 781 75 75 GLN CG C 34.2 0.3 1 782 75 75 GLN N N 120.3 0.3 1 783 75 75 GLN NE2 N 108.4 0.3 1 784 76 76 THR H H 8.76 0.02 1 785 76 76 THR HA H 4.48 0.02 1 786 76 76 THR HB H 4.93 0.02 1 787 76 76 THR HG2 H 1.41 0.02 1 788 76 76 THR C C 175.3 0.3 1 789 76 76 THR CA C 61.3 0.3 1 790 76 76 THR CB C 70.8 0.3 1 791 76 76 THR CG2 C 22.2 0.3 1 792 76 76 THR N N 110.8 0.3 1 793 77 77 PHE H H 8.59 0.02 1 794 77 77 PHE HA H 4.17 0.02 1 795 77 77 PHE HB2 H 3.17 0.02 2 796 77 77 PHE HB3 H 3.26 0.02 2 797 77 77 PHE C C 178.1 0.3 1 798 77 77 PHE CA C 62.0 0.3 1 799 77 77 PHE CB C 39.8 0.3 1 800 77 77 PHE CD1 C 129.0 0.3 1 801 77 77 PHE CE1 C 130.5 0.3 1 802 77 77 PHE N N 121.2 0.3 1 803 78 78 LYS H H 8.79 0.02 1 804 78 78 LYS HA H 3.84 0.02 1 805 78 78 LYS HB2 H 1.92 0.02 2 806 78 78 LYS HB3 H 1.82 0.02 2 807 78 78 LYS C C 177.3 0.3 1 808 78 78 LYS CA C 59.5 0.3 1 809 78 78 LYS CB C 32.4 0.3 1 810 78 78 LYS CG C 24.6 0.3 1 811 78 78 LYS CD C 28.9 0.3 1 812 78 78 LYS CE C 42.2 0.3 1 813 78 78 LYS N N 120.9 0.3 1 814 79 79 GLN H H 7.86 0.02 1 815 79 79 GLN HA H 4.00 0.02 1 816 79 79 GLN HB2 H 1.97 0.02 2 817 79 79 GLN HB3 H 2.33 0.02 2 818 79 79 GLN HG2 H 2.21 0.02 2 819 79 79 GLN HG3 H 2.42 0.02 2 820 79 79 GLN HE21 H 7.74 0.02 1 821 79 79 GLN HE22 H 6.90 0.02 1 822 79 79 GLN C C 178.5 0.3 1 823 79 79 GLN CA C 59.1 0.3 1 824 79 79 GLN CB C 28.4 0.3 1 825 79 79 GLN CG C 34.0 0.3 1 826 79 79 GLN N N 119.1 0.3 1 827 79 79 GLN NE2 N 112.8 0.3 1 828 80 80 PHE H H 8.04 0.02 1 829 80 80 PHE HA H 4.15 0.02 1 830 80 80 PHE C C 176.6 0.3 1 831 80 80 PHE CA C 59.7 0.3 1 832 80 80 PHE CB C 38.7 0.3 1 833 80 80 PHE N N 120.2 0.3 1 834 81 81 SER H H 8.31 0.02 1 835 81 81 SER HA H 4.77 0.02 1 836 81 81 SER HB2 H 3.39 0.02 2 837 81 81 SER HB3 H 3.58 0.02 2 838 81 81 SER CA C 60.2 0.3 1 839 81 81 SER CB C 63.1 0.3 1 840 81 81 SER N N 115.0 0.3 1 841 82 82 ASP H H 8.24 0.02 1 842 82 82 ASP HA H 4.39 0.02 1 843 82 82 ASP C C 177.5 0.3 1 844 82 82 ASP CA C 55.8 0.3 1 845 82 82 ASP CB C 40.5 0.3 1 846 82 82 ASP N N 122.0 0.3 1 847 83 83 GLU H H 7.85 0.02 1 848 83 83 GLU HA H 4.08 0.02 1 849 83 83 GLU HG2 H 2.38 0.02 2 850 83 83 GLU HG3 H 2.17 0.02 2 851 83 83 GLU C C 177.4 0.3 1 852 83 83 GLU CA C 58.0 0.3 1 853 83 83 GLU CB C 29.9 0.3 1 854 83 83 GLU CG C 36.5 0.3 1 855 83 83 GLU N N 119.9 0.3 1 856 84 84 LYS H H 7.88 0.02 1 857 84 84 LYS HA H 4.09 0.02 1 858 84 84 LYS C C 177.2 0.3 1 859 84 84 LYS CA C 56.3 0.3 1 860 84 84 LYS CB C 31.6 0.3 1 861 84 84 LYS CG C 24.6 0.3 1 862 84 84 LYS CD C 28.9 0.3 1 863 84 84 LYS CE C 42.1 0.3 1 864 84 84 LYS N N 120.3 0.3 1 865 85 85 LYS H H 7.93 0.02 1 866 85 85 LYS HA H 4.16 0.02 1 867 85 85 LYS HB2 H 1.82 0.02 2 868 85 85 LYS HB3 H 1.75 0.02 2 869 85 85 LYS HG2 H 1.45 0.02 2 870 85 85 LYS HG3 H 1.37 0.02 2 871 85 85 LYS C C 176.9 0.3 1 872 85 85 LYS CA C 57.5 0.3 1 873 85 85 LYS CB C 32.8 0.3 1 874 85 85 LYS CG C 24.7 0.3 1 875 85 85 LYS CD C 29.0 0.3 1 876 85 85 LYS CE C 42.1 0.3 1 877 85 85 LYS N N 121.4 0.3 1 878 86 86 ASP H H 8.17 0.02 1 879 86 86 ASP HA H 4.54 0.02 1 880 86 86 ASP CA C 55.1 0.3 1 881 86 86 ASP CB C 41.1 0.3 1 882 86 86 ASP N N 119.8 0.3 1 883 87 87 GLU HA H 4.09 0.02 1 884 87 87 GLU C C 176.9 0.3 1 885 87 87 GLU CA C 57.4 0.3 1 886 87 87 GLU CB C 32.5 0.3 1 887 87 87 GLU CG C 36.6 0.3 1 888 88 88 LYS H H 8.24 0.02 1 889 88 88 LYS HA H 4.59 0.02 1 890 88 88 LYS HB2 H 1.82 0.02 2 891 88 88 LYS HB3 H 1.86 0.02 2 892 88 88 LYS C C 177.0 0.3 1 893 88 88 LYS CA C 54.8 0.3 1 894 88 88 LYS CB C 29.9 0.3 1 895 88 88 LYS CG C 26.7 0.3 1 896 88 88 LYS CD C 28.3 0.3 1 897 88 88 LYS CE C 41.1 0.3 1 898 88 88 LYS N N 120.1 0.3 1 899 89 89 GLU H H 8.18 0.02 1 900 89 89 GLU HA H 4.16 0.02 1 901 89 89 GLU HB2 H 2.07 0.02 2 902 89 89 GLU HB3 H 1.97 0.02 2 903 89 89 GLU HG2 H 2.29 0.02 2 904 89 89 GLU HG3 H 2.22 0.02 2 905 89 89 GLU C C 177.3 0.3 1 906 89 89 GLU CA C 57.4 0.3 1 907 89 89 GLU CB C 30.2 0.3 1 908 89 89 GLU CG C 36.3 0.3 1 909 89 89 GLU N N 121.0 0.3 1 910 90 90 LYS H H 8.05 0.02 1 911 90 90 LYS HA H 4.17 0.02 1 912 90 90 LYS C C 176.6 0.3 1 913 90 90 LYS CA C 56.9 0.3 1 914 90 90 LYS CB C 32.9 0.3 1 915 90 90 LYS CG C 24.7 0.3 1 916 90 90 LYS CD C 29.0 0.3 1 917 90 90 LYS CE C 42.2 0.3 1 918 90 90 LYS N N 120.7 0.3 1 919 91 91 PHE H H 8.05 0.02 1 920 91 91 PHE HA H 4.53 0.02 1 921 91 91 PHE C C 175.7 0.3 1 922 91 91 PHE CA C 58.2 0.3 1 923 91 91 PHE CB C 39.6 0.3 1 924 91 91 PHE CD1 C 131.0 0.3 1 925 91 91 PHE CE1 C 130.1 0.3 1 926 91 91 PHE N N 120.1 0.3 1 927 92 92 PHE H H 8.10 0.02 1 928 92 92 PHE HA H 4.48 0.02 1 929 92 92 PHE HB2 H 3.15 0.02 2 930 92 92 PHE HB3 H 2.99 0.02 2 931 92 92 PHE C C 175.3 0.3 1 932 92 92 PHE CA C 57.8 0.3 1 933 92 92 PHE CB C 39.8 0.3 1 934 92 92 PHE CD1 C 131.9 0.3 1 935 92 92 PHE CE1 C 132.0 0.3 1 936 92 92 PHE N N 121.1 0.3 1 937 93 93 ALA H H 8.15 0.02 1 938 93 93 ALA HA H 4.30 0.02 1 939 93 93 ALA HB H 1.39 0.02 1 940 93 93 ALA C C 177.6 0.3 1 941 93 93 ALA CA C 52.5 0.3 1 942 93 93 ALA CB C 19.5 0.3 1 943 93 93 ALA N N 124.9 0.3 1 944 94 94 SER H H 8.25 0.02 1 945 94 94 SER HA H 4.50 0.02 1 946 94 94 SER C C 174.9 0.3 1 947 94 94 SER CA C 58.4 0.3 1 948 94 94 SER CB C 63.9 0.3 1 949 94 94 SER N N 115.0 0.3 1 950 95 95 THR H H 8.18 0.02 1 951 95 95 THR HA H 4.38 0.02 1 952 95 95 THR HB H 4.28 0.02 1 953 95 95 THR HG2 H 1.18 0.02 1 954 95 95 THR C C 174.5 0.3 1 955 95 95 THR CA C 61.8 0.3 1 956 95 95 THR CB C 69.9 0.3 1 957 95 95 THR CG2 C 21.3 0.3 1 958 95 95 THR N N 115.1 0.3 1 959 96 96 ASN H H 8.39 0.02 1 960 96 96 ASN HA H 4.58 0.02 1 961 96 96 ASN HD21 H 7.52 0.02 1 962 96 96 ASN HD22 H 6.86 0.02 1 963 96 96 ASN CA C 53.4 0.3 1 964 96 96 ASN CB C 39.3 0.3 1 965 96 96 ASN N N 120.6 0.3 1 966 96 96 ASN ND2 N 112.4 0.3 1 967 97 97 GLY H H 8.30 0.02 1 968 97 97 GLY C C 174.0 0.3 1 969 97 97 GLY CA C 45.6 0.3 1 970 97 97 GLY N N 109.0 0.3 1 971 98 98 ASP H H 8.22 0.02 1 972 98 98 ASP HA H 4.53 0.02 1 973 98 98 ASP C C 176.4 0.3 1 974 98 98 ASP CA C 54.5 0.3 1 975 98 98 ASP CB C 41.3 0.3 1 976 98 98 ASP N N 120.3 0.3 1 977 99 99 LYS H H 8.23 0.02 1 978 99 99 LYS HA H 4.78 0.02 1 979 99 99 LYS HB2 H 1.82 0.02 2 980 99 99 LYS HB3 H 1.75 0.02 2 981 99 99 LYS C C 176.5 0.3 1 982 99 99 LYS CA C 56.3 0.3 1 983 99 99 LYS CB C 32.9 0.3 1 984 99 99 LYS CG C 24.4 0.3 1 985 99 99 LYS CD C 30.2 0.3 1 986 99 99 LYS N N 120.9 0.3 1 stop_ save_