data_15357 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; the solution structure of SNase complex ; _BMRB_accession_number 15357 _BMRB_flat_file_name bmr15357.str _Entry_type original _Submission_date 2007-07-01 _Accession_date 2007-07-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'the solution structure of a complex between the SNase(1-121)fragment and SNase(111-143)fragment' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Geng Yong . . 2 Shan Lu . . 3 Feng Yingang . . 4 Wang Jinfeng . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 759 "13C chemical shifts" 580 "15N chemical shifts" 141 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-26 update BMRB 'update entity name' 2010-04-15 update BMRB 'add related PDB ID' 2007-07-01 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The native-like interactions between SNase121 and SNase(111-143) fragments induce the recovery of their native-like structures and the ability to degrade DNA.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19658434 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Geng Yong . . 2 Feng Yingang . . 3 Xie Tao . . 4 Shan Lu . . 5 Wang Jinfeng . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 48 _Journal_issue 36 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8692 _Page_last 8703 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SNase complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label -subdomain $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SNase complex -subdomain' _Molecular_mass 17686.604 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 156 _Mol_residue_sequence ; ATSTKKLHKEPATLIKAIDG DTVKLMYKGQPMTFRLLLVD TPETKHPKKGVEKYGPEASA FTKKMVENAKKIEVEFDKGQ RTDKYGRGLAYIYADGKMVN EALVRQGLAKVAYVYKPNNT HGSVAYVYKPNNTHEQLLRK SEAQAKKEKLNIWSED ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 THR 3 SER 4 THR 5 LYS 6 LYS 7 LEU 8 HIS 9 LYS 10 GLU 11 PRO 12 ALA 13 THR 14 LEU 15 ILE 16 LYS 17 ALA 18 ILE 19 ASP 20 GLY 21 ASP 22 THR 23 VAL 24 LYS 25 LEU 26 MET 27 TYR 28 LYS 29 GLY 30 GLN 31 PRO 32 MET 33 THR 34 PHE 35 ARG 36 LEU 37 LEU 38 LEU 39 VAL 40 ASP 41 THR 42 PRO 43 GLU 44 THR 45 LYS 46 HIS 47 PRO 48 LYS 49 LYS 50 GLY 51 VAL 52 GLU 53 LYS 54 TYR 55 GLY 56 PRO 57 GLU 58 ALA 59 SER 60 ALA 61 PHE 62 THR 63 LYS 64 LYS 65 MET 66 VAL 67 GLU 68 ASN 69 ALA 70 LYS 71 LYS 72 ILE 73 GLU 74 VAL 75 GLU 76 PHE 77 ASP 78 LYS 79 GLY 80 GLN 81 ARG 82 THR 83 ASP 84 LYS 85 TYR 86 GLY 87 ARG 88 GLY 89 LEU 90 ALA 91 TYR 92 ILE 93 TYR 94 ALA 95 ASP 96 GLY 97 LYS 98 MET 99 VAL 100 ASN 101 GLU 102 ALA 103 LEU 104 VAL 105 ARG 106 GLN 107 GLY 108 LEU 109 ALA 110 LYS 111 VAL 112 ALA 113 TYR 114 VAL 115 TYR 116 LYS 117 PRO 118 ASN 119 ASN 120 THR 121 HIS 122 GLY 123 SER 124 VAL 125 ALA 126 TYR 127 VAL 128 TYR 129 LYS 130 PRO 131 ASN 132 ASN 133 THR 134 HIS 135 GLU 136 GLN 137 LEU 138 LEU 139 ARG 140 LYS 141 SER 142 GLU 143 ALA 144 GLN 145 ALA 146 LYS 147 LYS 148 GLU 149 LYS 150 LEU 151 ASN 152 ILE 153 TRP 154 SER 155 GLU 156 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 4010 SNOB 66.03 103 98.06 99.03 8.41e-65 PDB 1RKN "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With G88w Mutation" 70.51 110 99.09 99.09 1.75e-70 PDB 2F3V "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With V66w Mutation" 70.51 110 99.09 99.09 1.39e-70 PDB 2F3W "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease In 2m Tmao" 70.51 110 100.00 100.00 7.34e-72 PDB 2KHS "Solution Structure Of Snase121:snase(111-143) Complex" 77.56 121 100.00 100.00 4.62e-81 PDB 2SOB "Sn-Ob, Ob-Fold Sub-Domain Of Staphylococcal Nuclease, Nmr, 10 Structures" 66.03 103 98.06 99.03 8.41e-65 DBJ BAT21500 "thermostable nuclease, partial [Staphylococcus aureus]" 50.00 78 100.00 100.00 6.27e-48 GB AFR11891 "thermonuclease, partial [Staphylococcus aureus]" 51.92 153 100.00 100.00 8.75e-50 GB AFR11892 "thermonuclease, partial [Staphylococcus aureus]" 51.92 153 100.00 100.00 8.75e-50 GB AFR11893 "thermonuclease, partial [Staphylococcus aureus]" 51.92 153 100.00 100.00 1.04e-49 GB AHG12631 "thermostable nuclease, partial [Staphylococcus aureus]" 51.28 80 100.00 100.00 1.89e-49 GB AKU89572 "thermonuclease, partial [Staphylococcus aureus]" 55.77 87 100.00 100.00 8.74e-55 REF WP_049881958 "thermonuclease, partial [Staphylococcus aureus]" 70.51 189 99.09 99.09 6.11e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . 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 $entity 'recombinant technology' . Escherichia coli . Pet-3d stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-99% 13C; U-99% 15N]' 'deuterated acetate buffer' 50 mM . KCl 100 mM . NaN3 0.01 (%w/v) . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _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 'ionic strength' 150 . mM pH 5.0 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 '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 -subdomain _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 ALA HA H 4.28 0.02 1 2 1 1 ALA HB H 1.4 0.02 1 3 1 1 ALA C C 174.4 0.2 1 4 1 1 ALA CA C 52.9 0.2 1 5 1 1 ALA CB C 19 0.2 1 6 2 2 THR H H 8.19 0.02 1 7 2 2 THR HA H 4.44 0.02 1 8 2 2 THR HB H 4.21 0.02 1 9 2 2 THR HG2 H 1.25 0.02 1 10 2 2 THR C C 174.4 0.2 1 11 2 2 THR CA C 61.8 0.2 1 12 2 2 THR CB C 70.2 0.2 1 13 2 2 THR CG2 C 21.7 0.2 1 14 2 2 THR N N 114.6 0.2 1 15 3 3 SER H H 8.54 0.02 1 16 3 3 SER HA H 4.58 0.02 1 17 3 3 SER HB2 H 3.91 0.02 2 18 3 3 SER C C 176.5 0.2 1 19 3 3 SER CA C 58.3 0.2 1 20 3 3 SER CB C 64 0.2 1 21 3 3 SER N N 118.9 0.2 1 22 4 4 THR H H 8.33 0.02 1 23 4 4 THR HA H 4.37 0.02 1 24 4 4 THR HB H 4.25 0.02 1 25 4 4 THR HG2 H 1.23 0.02 1 26 4 4 THR C C 174.6 0.2 1 27 4 4 THR CA C 62 0.2 1 28 4 4 THR CB C 69.8 0.2 1 29 4 4 THR CG2 C 21.8 0.2 1 30 4 4 THR N N 116.9 0.2 1 31 5 5 LYS H H 8.38 0.02 1 32 5 5 LYS HA H 4.25 0.02 1 33 5 5 LYS HB3 H 1.79 0.02 2 34 5 5 LYS HE2 H 2.84 0.02 2 35 5 5 LYS HG2 H 1.06 0.02 2 36 5 5 LYS HG3 H 1.47 0.02 2 37 5 5 LYS C C 176.3 0.2 1 38 5 5 LYS CA C 56.4 0.2 1 39 5 5 LYS CB C 33 0.2 1 40 5 5 LYS CG C 24.7 0.2 1 41 5 5 LYS N N 124.1 0.2 1 42 6 6 LYS H H 8.43 0.02 1 43 6 6 LYS HA H 4.37 0.02 1 44 6 6 LYS HB2 H 1.62 0.02 2 45 6 6 LYS HB3 H 1.79 0.02 2 46 6 6 LYS HE3 H 3.01 0.02 2 47 6 6 LYS HG3 H 1.46 0.02 2 48 6 6 LYS C C 176.4 0.2 1 49 6 6 LYS CA C 56.1 0.2 1 50 6 6 LYS CB C 33.4 0.2 1 51 6 6 LYS CD C 28.9 0.2 1 52 6 6 LYS CE C 42 0.2 1 53 6 6 LYS CG C 24.6 0.2 1 54 6 6 LYS N N 123.2 0.2 1 55 7 7 LEU H H 8.38 0.02 1 56 7 7 LEU HA H 4.51 0.02 1 57 7 7 LEU HB2 H 1.68 0.02 2 58 7 7 LEU HD1 H 0.97 0.02 2 59 7 7 LEU HD2 H 0.9 0.02 2 60 7 7 LEU C C 176.3 0.2 1 61 7 7 LEU CA C 54.7 0.2 1 62 7 7 LEU CB C 41.4 0.2 1 63 7 7 LEU CD1 C 21.3 0.2 2 64 7 7 LEU CD2 C 24.7 0.2 2 65 7 7 LEU CG C 27 0.2 1 66 7 7 LEU N N 121.7 0.2 1 67 8 8 HIS H H 8.89 0.02 1 68 8 8 HIS HA H 4.99 0.02 1 69 8 8 HIS HB2 H 3.31 0.02 2 70 8 8 HIS HB3 H 3.24 0.02 2 71 8 8 HIS HD2 H 7.32 0.02 1 72 8 8 HIS C C 173.6 0.2 1 73 8 8 HIS CA C 55 0.2 1 74 8 8 HIS CB C 31 0.2 1 75 8 8 HIS N N 118.5 0.2 1 76 9 9 LYS H H 8.54 0.02 1 77 9 9 LYS HA H 4.24 0.02 1 78 9 9 LYS HB2 H 1.71 0.02 2 79 9 9 LYS HB3 H 1.9 0.02 2 80 9 9 LYS HD2 H 1.48 0.02 1 81 9 9 LYS HE2 H 3.01 0.02 2 82 9 9 LYS HG2 H 0.83 0.02 2 83 9 9 LYS HG3 H 0.79 0.02 2 84 9 9 LYS C C 176.4 0.2 1 85 9 9 LYS CA C 55.9 0.2 1 86 9 9 LYS CB C 34.6 0.2 1 87 9 9 LYS CD C 29.8 0.2 1 88 9 9 LYS CE C 41.6 0.2 1 89 9 9 LYS CG C 25.7 0.2 1 90 9 9 LYS N N 124.7 0.2 1 91 10 10 GLU H H 9.42 0.02 1 92 10 10 GLU HA H 5.03 0.02 1 93 10 10 GLU HB3 H 2.42 0.02 2 94 10 10 GLU HG2 H 2.15 0.02 2 95 10 10 GLU HG3 H 2.01 0.02 2 96 10 10 GLU C C 173.2 0.2 1 97 10 10 GLU CA C 53.3 0.2 1 98 10 10 GLU CB C 33.1 0.2 1 99 10 10 GLU CG C 37.2 0.2 1 100 10 10 GLU N N 123.1 0.2 1 101 11 11 PRO HA H 4.36 0.02 1 102 11 11 PRO HB2 H 2.09 0.02 2 103 11 11 PRO HB3 H 2.42 0.02 2 104 11 11 PRO HD2 H 3.89 0.02 2 105 11 11 PRO HG2 H 1.72 0.02 2 106 11 11 PRO HG3 H 1.46 0.02 2 107 11 11 PRO C C 176.5 0.2 1 108 11 11 PRO CA C 63.1 0.2 1 109 11 11 PRO CB C 33.5 0.2 1 110 12 12 ALA H H 8.08 0.02 1 111 12 12 ALA HA H 5.03 0.02 1 112 12 12 ALA HB H 1.34 0.02 1 113 12 12 ALA C C 175.4 0.2 1 114 12 12 ALA CA C 51.6 0.2 1 115 12 12 ALA CB C 24.6 0.2 1 116 12 12 ALA N N 119.7 0.2 1 117 13 13 THR H H 8.11 0.02 1 118 13 13 THR HA H 4.69 0.02 1 119 13 13 THR HB H 4.1 0.02 1 120 13 13 THR HG2 H 1.29 0.02 1 121 13 13 THR C C 174.3 0.2 1 122 13 13 THR CA C 60.6 0.2 1 123 13 13 THR CB C 71.6 0.2 1 124 13 13 THR CG2 C 22.1 0.2 1 125 13 13 THR N N 109.1 0.2 1 126 14 14 LEU H H 9.21 0.02 1 127 14 14 LEU HA H 4.13 0.02 1 128 14 14 LEU HB2 H 1.13 0.02 2 129 14 14 LEU HB3 H 1.93 0.02 2 130 14 14 LEU HD1 H 0.72 0.02 2 131 14 14 LEU HD2 H 0.89 0.02 2 132 14 14 LEU C C 176.7 0.2 1 133 14 14 LEU CA C 56.9 0.2 1 134 14 14 LEU CB C 42.9 0.2 1 135 14 14 LEU CD1 C 23.2 0.2 2 136 14 14 LEU CG C 27 0.2 1 137 14 14 LEU N N 125.1 0.2 1 138 15 15 ILE H H 8.5 0.02 1 139 15 15 ILE HA H 4.23 0.02 1 140 15 15 ILE HB H 1.33 0.02 1 141 15 15 ILE HD1 H 0.77 0.02 1 142 15 15 ILE HG12 H 0.91 0.02 2 143 15 15 ILE HG13 H 0.84 0.02 2 144 15 15 ILE HG2 H 0.81 0.02 1 145 15 15 ILE C C 175.9 0.2 1 146 15 15 ILE CA C 64.2 0.2 1 147 15 15 ILE CB C 38.7 0.2 1 148 15 15 ILE CD1 C 14.3 0.2 1 149 15 15 ILE CG1 C 27.7 0.2 1 150 15 15 ILE CG2 C 16.6 0.2 1 151 15 15 ILE N N 125.3 0.2 1 152 16 16 LYS H H 8.1 0.02 1 153 16 16 LYS HA H 4.43 0.02 1 154 16 16 LYS HB2 H 1.68 0.02 2 155 16 16 LYS HB3 H 1.84 0.02 2 156 16 16 LYS HD2 H 1.22 0.02 2 157 16 16 LYS HE2 H 2.95 0.02 2 158 16 16 LYS HE3 H 2.89 0.02 2 159 16 16 LYS HG2 H 1.31 0.02 2 160 16 16 LYS C C 174.0 0.2 1 161 16 16 LYS CA C 56.6 0.2 1 162 16 16 LYS CB C 35.6 0.2 1 163 16 16 LYS CD C 29 0.2 1 164 16 16 LYS CE C 41.6 0.2 1 165 16 16 LYS CG C 24 0.2 1 166 16 16 LYS N N 114.7 0.2 1 167 17 17 ALA H H 9.51 0.02 1 168 17 17 ALA HA H 4.45 0.02 1 169 17 17 ALA HB H 1.41 0.02 1 170 17 17 ALA C C 175.6 0.2 1 171 17 17 ALA CA C 52.5 0.2 1 172 17 17 ALA CB C 18.4 0.2 1 173 17 17 ALA N N 129.5 0.2 1 174 18 18 ILE H H 8.1 0.02 1 175 18 18 ILE HA H 4.1 0.02 1 176 18 18 ILE HB H 1.66 0.02 1 177 18 18 ILE HD1 H 0.68 0.02 1 178 18 18 ILE HG12 H 1.05 0.02 2 179 18 18 ILE HG13 H 1.43 0.02 2 180 18 18 ILE HG2 H 0.77 0.02 1 181 18 18 ILE C C 175.1 0.2 1 182 18 18 ILE CA C 63.4 0.2 1 183 18 18 ILE CB C 38.1 0.2 1 184 18 18 ILE CD1 C 13.6 0.2 1 185 18 18 ILE CG1 C 27.3 0.2 1 186 18 18 ILE CG2 C 17 0.2 1 187 18 18 ILE N N 123.8 0.2 1 188 19 19 ASP H H 8.29 0.02 1 189 19 19 ASP HA H 4.68 0.02 1 190 19 19 ASP HB2 H 2.89 0.02 2 191 19 19 ASP HB3 H 3.04 0.02 2 192 19 19 ASP C C 176.8 0.2 1 193 19 19 ASP CA C 53.9 0.2 1 194 19 19 ASP CB C 39.8 0.2 1 195 19 19 ASP N N 119.9 0.2 1 196 20 20 GLY H H 8.58 0.02 1 197 20 20 GLY HA2 H 3.63 0.02 2 198 20 20 GLY HA3 H 3.81 0.02 2 199 20 20 GLY C C 173.4 0.2 1 200 20 20 GLY CA C 47.6 0.2 1 201 20 20 GLY N N 104.2 0.2 1 202 21 21 ASP H H 7.74 0.02 1 203 21 21 ASP HA H 4.94 0.02 1 204 21 21 ASP HB2 H 2.49 0.02 2 205 21 21 ASP HB3 H 3.25 0.02 2 206 21 21 ASP C C 175.3 0.2 1 207 21 21 ASP CA C 51.6 0.2 1 208 21 21 ASP CB C 39.8 0.2 1 209 21 21 ASP N N 110.8 0.2 1 210 22 22 THR H H 7.59 0.02 1 211 22 22 THR HA H 5.66 0.02 1 212 22 22 THR HB H 3.77 0.02 1 213 22 22 THR HG2 H 1.11 0.02 1 214 22 22 THR C C 174.5 0.2 1 215 22 22 THR CA C 61.7 0.2 1 216 22 22 THR CB C 70.8 0.2 1 217 22 22 THR CG2 C 22.3 0.2 1 218 22 22 THR N N 114.4 0.2 1 219 23 23 VAL H H 8.98 0.02 1 220 23 23 VAL HA H 4.61 0.02 1 221 23 23 VAL HB H 1.91 0.02 1 222 23 23 VAL HG1 H 0.84 0.02 2 223 23 23 VAL HG2 H 0.78 0.02 2 224 23 23 VAL C C 172.1 0.2 1 225 23 23 VAL CA C 60.1 0.2 1 226 23 23 VAL CB C 36.2 0.2 1 227 23 23 VAL CG1 C 22.3 0.2 2 228 23 23 VAL CG2 C 20.3 0.2 2 229 23 23 VAL N N 118.9 0.2 1 230 24 24 LYS H H 9.44 0.02 1 231 24 24 LYS HA H 5.41 0.02 1 232 24 24 LYS HB2 H 1.68 0.02 2 233 24 24 LYS HB3 H 2.01 0.02 2 234 24 24 LYS HD2 H 1.62 0.02 2 235 24 24 LYS HE2 H 2.82 0.02 2 236 24 24 LYS HG2 H 1.37 0.02 2 237 24 24 LYS C C 175.6 0.2 1 238 24 24 LYS CA C 56.1 0.2 1 239 24 24 LYS CB C 34.5 0.2 1 240 24 24 LYS CD C 29.9 0.2 1 241 24 24 LYS CE C 41.4 0.2 1 242 24 24 LYS CG C 25.4 0.2 1 243 24 24 LYS N N 127.3 0.2 1 244 25 25 LEU H H 9.44 0.02 1 245 25 25 LEU HA H 5.23 0.02 1 246 25 25 LEU HB2 H 1.42 0.02 2 247 25 25 LEU HB3 H 1.81 0.02 2 248 25 25 LEU HD1 H 0.74 0.02 2 249 25 25 LEU HG H 1.46 0.02 1 250 25 25 LEU C C 174.3 0.2 1 251 25 25 LEU CA C 53 0.2 1 252 25 25 LEU CB C 45.4 0.2 1 253 25 25 LEU CG C 24.9 0.2 1 254 25 25 LEU N N 127.3 0.2 1 255 26 26 MET H H 9.58 0.02 1 256 26 26 MET HA H 4.87 0.02 1 257 26 26 MET HB2 H 1.75 0.02 2 258 26 26 MET HB3 H 2.31 0.02 2 259 26 26 MET HG2 H 2.49 0.02 2 260 26 26 MET HG3 H 2.14 0.02 2 261 26 26 MET C C 175.1 0.2 1 262 26 26 MET CA C 54.7 0.2 1 263 26 26 MET CB C 31.4 0.2 1 264 26 26 MET CG C 32 0.2 1 265 26 26 MET N N 122 0.2 1 266 27 27 TYR H H 9.09 0.02 1 267 27 27 TYR HA H 5.04 0.02 1 268 27 27 TYR HB2 H 3.15 0.02 2 269 27 27 TYR HB3 H 3.01 0.02 2 270 27 27 TYR HD1 H 7.36 0.02 1 271 27 27 TYR HE1 H 6.91 0.02 1 272 27 27 TYR C C 173.8 0.2 1 273 27 27 TYR CA C 56.9 0.2 1 274 27 27 TYR CB C 41.8 0.2 1 275 27 27 TYR CD1 C 133.5 0.2 1 276 27 27 TYR CE1 C 118.4 0.2 1 277 27 27 TYR N N 129.7 0.2 1 278 28 28 LYS H H 9.35 0.02 1 279 28 28 LYS HA H 3.58 0.02 1 280 28 28 LYS HB2 H 1.4 0.02 2 281 28 28 LYS HB3 H 1.52 0.02 2 282 28 28 LYS HD2 H 1.74 0.02 2 283 28 28 LYS HE2 H 2.95 0.02 2 284 28 28 LYS HG2 H 0.83 0.02 2 285 28 28 LYS HG3 H 0.46 0.02 2 286 28 28 LYS C C 176.3 0.2 1 287 28 28 LYS CA C 57.2 0.2 1 288 28 28 LYS CB C 29.7 0.2 1 289 28 28 LYS CE C 41.9 0.2 1 290 28 28 LYS CG C 24.8 0.2 1 291 28 28 LYS N N 127.6 0.2 1 292 29 29 GLY H H 8.49 0.02 1 293 29 29 GLY HA2 H 3.53 0.02 2 294 29 29 GLY HA3 H 4.09 0.02 2 295 29 29 GLY C C 173.8 0.2 1 296 29 29 GLY CA C 45.5 0.2 1 297 29 29 GLY N N 102.5 0.2 1 298 30 30 GLN H H 7.82 0.02 1 299 30 30 GLN HA H 5.03 0.02 1 300 30 30 GLN HB2 H 2.19 0.02 2 301 30 30 GLN HB3 H 2.04 0.02 2 302 30 30 GLN HG2 H 2.34 0.02 2 303 30 30 GLN HG3 H 2.4 0.02 2 304 30 30 GLN C C 173.5 0.2 1 305 30 30 GLN CA C 52.5 0.2 1 306 30 30 GLN CB C 31.4 0.2 1 307 30 30 GLN CG C 33.2 0.2 1 308 30 30 GLN N N 119.3 0.2 1 309 31 31 PRO C C 177.3 0.2 1 310 31 31 PRO CA C 62.6 0.2 1 311 31 31 PRO CB C 32.2 0.2 1 312 31 31 PRO CG C 27.5 0.2 1 313 32 32 MET H H 9.65 0.02 1 314 32 32 MET HA H 4.63 0.02 1 315 32 32 MET HB2 H 2 0.02 2 316 32 32 MET HB3 H 2.15 0.02 2 317 32 32 MET HG2 H 2.42 0.02 2 318 32 32 MET C C 174.6 0.2 1 319 32 32 MET CA C 56.1 0.2 1 320 32 32 MET CB C 37 0.2 1 321 32 32 MET CG C 32 0.2 1 322 32 32 MET N N 126.1 0.2 1 323 33 33 THR H H 9.04 0.02 1 324 33 33 THR HA H 4.56 0.02 1 325 33 33 THR HB H 3.97 0.02 1 326 33 33 THR HG2 H 1 0.02 1 327 33 33 THR C C 173.1 0.2 1 328 33 33 THR CA C 64 0.2 1 329 33 33 THR CB C 68.5 0.2 1 330 33 33 THR CG2 C 22.4 0.2 1 331 33 33 THR N N 124.1 0.2 1 332 34 34 PHE H H 9.58 0.02 1 333 34 34 PHE HA H 5.05 0.02 1 334 34 34 PHE HB2 H 2.83 0.02 2 335 34 34 PHE HB3 H 2.4 0.02 2 336 34 34 PHE HD1 H 6.9 0.02 1 337 34 34 PHE HZ H 6.6 0.02 1 338 34 34 PHE C C 173.4 0.2 1 339 34 34 PHE CA C 57.2 0.2 1 340 34 34 PHE CB C 42.3 0.2 1 341 34 34 PHE N N 125.8 0.2 1 342 35 35 ARG H H 9.57 0.02 1 343 35 35 ARG HB3 H 1.85 0.02 2 344 35 35 ARG HG2 H 1.35 0.02 2 345 35 35 ARG C C 174.7 0.2 1 346 35 35 ARG CA C 52.5 0.2 1 347 35 35 ARG CB C 33 0.2 1 348 35 35 ARG N N 123 0.2 1 349 36 36 LEU HA H 4.21 0.02 1 350 36 36 LEU HB2 H 1.62 0.02 2 351 36 36 LEU HB3 H 1.48 0.02 2 352 36 36 LEU HD1 H 0.77 0.02 2 353 36 36 LEU HD2 H 0.7 0.02 2 354 36 36 LEU HG H 0.9 0.02 1 355 36 36 LEU C C 176.4 0.2 1 356 36 36 LEU CA C 55.3 0.2 1 357 36 36 LEU CB C 41.7 0.2 1 358 36 36 LEU CD1 C 24.4 0.2 2 359 36 36 LEU CG C 26.7 0.2 1 360 37 37 LEU H H 7.68 0.02 1 361 37 37 LEU HA H 4.36 0.02 1 362 37 37 LEU HB2 H 1.45 0.02 2 363 37 37 LEU HB3 H 1.73 0.02 2 364 37 37 LEU HD1 H 0.7 0.02 2 365 37 37 LEU HD2 H 0.77 0.02 2 366 37 37 LEU HG H 1.88 0.02 1 367 37 37 LEU C C 177.0 0.2 1 368 37 37 LEU CA C 55.8 0.2 1 369 37 37 LEU CB C 44.4 0.2 1 370 37 37 LEU CD1 C 19.7 0.2 2 371 37 37 LEU CG C 25.4 0.2 1 372 37 37 LEU N N 125 0.2 1 373 38 38 LEU H H 8.59 0.02 1 374 38 38 LEU HA H 3.91 0.02 1 375 38 38 LEU HB2 H 1.87 0.02 2 376 38 38 LEU HB3 H 2.1 0.02 2 377 38 38 LEU HD1 H 1.02 0.02 2 378 38 38 LEU HD2 H 1 0.02 2 379 38 38 LEU HG H 1.76 0.02 1 380 38 38 LEU C C 176.4 0.2 1 381 38 38 LEU CA C 57.3 0.2 1 382 38 38 LEU CB C 40.9 0.2 1 383 38 38 LEU CD1 C 23.7 0.2 2 384 38 38 LEU CG C 27.2 0.2 1 385 38 38 LEU N N 112.6 0.2 1 386 39 39 VAL H H 6.99 0.02 1 387 39 39 VAL HA H 5.14 0.02 1 388 39 39 VAL HB H 1.83 0.02 1 389 39 39 VAL HG1 H 0.79 0.02 2 390 39 39 VAL HG2 H 0.91 0.02 2 391 39 39 VAL C C 174.9 0.2 1 392 39 39 VAL CA C 58.9 0.2 1 393 39 39 VAL CB C 35 0.2 1 394 39 39 VAL CG1 C 22.9 0.2 2 395 39 39 VAL CG2 C 19.9 0.2 2 396 39 39 VAL N N 109.5 0.2 1 397 40 40 ASP H H 8.95 0.02 1 398 40 40 ASP HA H 5.11 0.02 1 399 40 40 ASP HB2 H 2.37 0.02 2 400 40 40 ASP HB3 H 2.53 0.02 2 401 40 40 ASP C C 175.8 0.2 1 402 40 40 ASP CA C 53.3 0.2 1 403 40 40 ASP CB C 42.7 0.2 1 404 40 40 ASP N N 123.3 0.2 1 405 41 41 THR H H 8.2 0.02 1 406 41 41 THR C C 173.5 0.2 1 407 41 41 THR CA C 59.2 0.2 1 408 41 41 THR CB C 67.9 0.2 1 409 41 41 THR N N 117 0.2 1 410 43 43 GLU HA H 4.28 0.02 1 411 43 43 GLU HG3 H 2.61 0.02 2 412 43 43 GLU C C 176.8 0.2 1 413 43 43 GLU CA C 56.2 0.2 1 414 43 43 GLU CB C 30.7 0.2 1 415 44 44 THR H H 8.19 0.02 1 416 44 44 THR HG2 H 3.88 0.02 1 417 44 44 THR C C 174.4 0.2 1 418 44 44 THR CA C 61.7 0.2 1 419 44 44 THR CB C 70.5 0.2 1 420 44 44 THR N N 114.3 0.2 1 421 45 45 LYS H H 8.29 0.02 1 422 45 45 LYS HA H 4.31 0.02 1 423 45 45 LYS HD2 H 1.66 0.02 2 424 45 45 LYS HG2 H 1.41 0.02 2 425 45 45 LYS HG3 H 1.43 0.02 2 426 45 45 LYS C C 176.1 0.2 1 427 45 45 LYS CA C 56.4 0.2 1 428 45 45 LYS CB C 33 0.2 1 429 45 45 LYS N N 123.5 0.2 1 430 47 47 PRO CA C 63.1 0.2 1 431 47 47 PRO CB C 32.2 0.2 1 432 48 48 LYS H H 8.54 0.02 1 433 48 48 LYS HA H 4.36 0.02 1 434 48 48 LYS HB2 H 1.87 0.02 2 435 48 48 LYS HB3 H 1.73 0.02 2 436 48 48 LYS HD2 H 2.34 0.02 2 437 48 48 LYS HE2 H 2.92 0.02 2 438 48 48 LYS HE3 H 3.03 0.02 2 439 48 48 LYS HG2 H 1.45 0.02 2 440 48 48 LYS C C 176.5 0.2 1 441 48 48 LYS CA C 56.4 0.2 1 442 48 48 LYS CB C 33 0.2 1 443 48 48 LYS CD C 28.8 0.2 1 444 48 48 LYS CE C 41.2 0.2 1 445 48 48 LYS CG C 24.8 0.2 1 446 48 48 LYS N N 122.3 0.2 1 447 49 49 LYS H H 8.26 0.02 1 448 49 49 LYS HA H 4.34 0.02 1 449 49 49 LYS HB2 H 1.71 0.02 2 450 49 49 LYS HB3 H 1.79 0.02 2 451 49 49 LYS HG2 H 0.87 0.02 2 452 49 49 LYS HG3 H 1.46 0.02 2 453 49 49 LYS C C 176.9 0.2 1 454 49 49 LYS CA C 56.4 0.2 1 455 49 49 LYS CB C 33 0.2 1 456 49 49 LYS CD C 28.8 0.2 1 457 49 49 LYS CG C 24.6 0.2 1 458 49 49 LYS N N 122.3 0.2 1 459 50 50 GLY H H 8.51 0.02 1 460 50 50 GLY HA2 H 3.95 0.02 2 461 50 50 GLY C C 174.1 0.2 1 462 50 50 GLY CA C 45.1 0.2 1 463 50 50 GLY N N 111 0.2 1 464 51 51 VAL H H 8.01 0.02 1 465 51 51 VAL HA H 4.12 0.02 1 466 51 51 VAL HB H 2.1 0.02 1 467 51 51 VAL HG1 H 0.97 0.02 2 468 51 51 VAL HG2 H 0.93 0.02 2 469 51 51 VAL C C 176.2 0.2 1 470 51 51 VAL CA C 62.3 0.2 1 471 51 51 VAL CB C 32.5 0.2 1 472 51 51 VAL CG1 C 20.2 0.2 2 473 51 51 VAL N N 118.8 0.2 1 474 52 52 GLU H H 8.54 0.02 1 475 52 52 GLU HA H 4.21 0.02 1 476 52 52 GLU HB2 H 1.9 0.02 2 477 52 52 GLU HG2 H 2.2 0.02 2 478 52 52 GLU C C 176.2 0.2 1 479 52 52 GLU CA C 56.7 0.2 1 480 52 52 GLU CB C 30 0.2 1 481 52 52 GLU CG C 35.9 0.2 1 482 52 52 GLU N N 124.6 0.2 1 483 53 53 LYS H H 8.23 0.02 1 484 53 53 LYS HA H 4.23 0.02 1 485 53 53 LYS HB2 H 1.62 0.02 2 486 53 53 LYS HD2 H 1.96 0.02 2 487 53 53 LYS HD3 H 2.29 0.02 2 488 53 53 LYS HE2 H 2.83 0.02 2 489 53 53 LYS HE3 H 2.95 0.02 2 490 53 53 LYS HG2 H 1.37 0.02 2 491 53 53 LYS HG3 H 1.23 0.02 2 492 53 53 LYS C C 175.9 0.2 1 493 53 53 LYS CA C 56.4 0.2 1 494 53 53 LYS CB C 33.1 0.2 1 495 53 53 LYS CD C 28.9 0.2 1 496 53 53 LYS CG C 24.4 0.2 1 497 53 53 LYS N N 122.1 0.2 1 498 54 54 TYR H H 8.21 0.02 1 499 54 54 TYR HA H 4.65 0.02 1 500 54 54 TYR HB2 H 2.9 0.02 2 501 54 54 TYR HB3 H 3.1 0.02 2 502 54 54 TYR HD1 H 6.86 0.02 1 503 54 54 TYR HE1 H 6.77 0.02 1 504 54 54 TYR C C 176.4 0.2 1 505 54 54 TYR CA C 57.3 0.2 1 506 54 54 TYR CB C 39.2 0.2 1 507 54 54 TYR CE1 C 117.5 0.2 1 508 54 54 TYR N N 120.5 0.2 1 509 55 55 GLY H H 8.23 0.02 1 510 55 55 GLY HA3 H 4.09 0.02 2 511 55 55 GLY CA C 44.9 0.2 1 512 55 55 GLY N N 110.4 0.2 1 513 58 58 ALA H H 8.9 0.02 1 514 58 58 ALA HA H 4.15 0.02 1 515 58 58 ALA HB H 1.74 0.02 1 516 58 58 ALA C C 178.9 0.2 1 517 58 58 ALA CA C 55.9 0.2 1 518 58 58 ALA CB C 18.2 0.2 1 519 58 58 ALA N N 124.9 0.2 1 520 59 59 SER H H 8.19 0.02 1 521 59 59 SER HA H 4 0.02 1 522 59 59 SER HB2 H 3.73 0.02 2 523 59 59 SER C C 176.3 0.2 1 524 59 59 SER CB C 62.6 0.2 1 525 59 59 SER N N 111.7 0.2 1 526 60 60 ALA C C 179.1 0.2 1 527 60 60 ALA CA C 55.1 0.2 1 528 60 60 ALA CB C 18.1 0.2 1 529 61 61 PHE H H 8.23 0.02 1 530 61 61 PHE HA H 4.06 0.02 1 531 61 61 PHE HB2 H 3.13 0.02 2 532 61 61 PHE HB3 H 3.35 0.02 2 533 61 61 PHE HD2 H 7.12 0.02 1 534 61 61 PHE HE1 H 7.23 0.02 1 535 61 61 PHE HZ H 7.19 0.02 1 536 61 61 PHE C C 178.2 0.2 1 537 61 61 PHE CA C 62 0.2 1 538 61 61 PHE CB C 39.7 0.2 1 539 61 61 PHE N N 122 0.2 1 540 62 62 THR H H 8.67 0.02 1 541 62 62 THR HA H 4.23 0.02 1 542 62 62 THR HB H 3.53 0.02 1 543 62 62 THR C C 175.7 0.2 1 544 62 62 THR CA C 63.75 0.2 1 545 62 62 THR N N 120.4 0.2 1 546 63 63 LYS H H 7.83 0.02 1 547 63 63 LYS HA H 3.57 0.02 1 548 63 63 LYS HB2 H 1.76 0.02 2 549 63 63 LYS HB3 H 1.82 0.02 2 550 63 63 LYS HD2 H 1.64 0.02 2 551 63 63 LYS HE2 H 3.02 0.02 2 552 63 63 LYS HG2 H 1.24 0.02 2 553 63 63 LYS HG3 H 1.05 0.02 2 554 63 63 LYS C C 177.1 0.2 1 555 63 63 LYS CA C 60.2 0.2 1 556 63 63 LYS CB C 33.3 0.2 1 557 63 63 LYS CD C 30.1 0.2 1 558 63 63 LYS CE C 42 0.2 1 559 63 63 LYS CG C 24.2 0.2 1 560 63 63 LYS N N 119.8 0.2 1 561 64 64 LYS H H 7.92 0.02 1 562 64 64 LYS HA H 3.93 0.02 1 563 64 64 LYS HB2 H 1.74 0.02 2 564 64 64 LYS HB3 H 1.58 0.02 2 565 64 64 LYS HD2 H 2.07 0.02 2 566 64 64 LYS HD3 H 2.19 0.02 2 567 64 64 LYS HE2 H 2.86 0.02 2 568 64 64 LYS HE3 H 2.56 0.02 2 569 64 64 LYS HG2 H 1.37 0.02 2 570 64 64 LYS HG3 H 1.29 0.02 2 571 64 64 LYS C C 178.8 0.2 1 572 64 64 LYS CA C 59.2 0.2 1 573 64 64 LYS CB C 31.9 0.2 1 574 64 64 LYS CD C 28.9 0.2 1 575 64 64 LYS CE C 41.7 0.2 1 576 64 64 LYS CG C 24.5 0.2 1 577 64 64 LYS N N 117.3 0.2 1 578 65 65 MET H H 7.72 0.02 1 579 65 65 MET HA H 3.88 0.02 1 580 65 65 MET HB2 H 1.81 0.02 2 581 65 65 MET HB3 H 1.74 0.02 2 582 65 65 MET HG2 H 2.45 0.02 2 583 65 65 MET HG3 H 2.12 0.02 2 584 65 65 MET C C 179.2 0.2 1 585 65 65 MET CA C 59.8 0.2 1 586 65 65 MET CB C 32.2 0.2 1 587 65 65 MET N N 116.1 0.2 1 588 66 66 VAL H H 8.23 0.02 1 589 66 66 VAL HA H 4.15 0.02 1 590 66 66 VAL HB H 2.16 0.02 1 591 66 66 VAL HG1 H 0.9 0.02 2 592 66 66 VAL HG2 H 1.16 0.02 2 593 66 66 VAL C C 177.6 0.2 1 594 66 66 VAL CA C 64.3 0.2 1 595 66 66 VAL CB C 31.4 0.2 1 596 66 66 VAL CG1 C 21.8 0.2 2 597 66 66 VAL CG2 C 19.7 0.2 2 598 66 66 VAL N N 107.8 0.2 1 599 67 67 GLU H H 8.71 0.02 1 600 67 67 GLU HA H 3.95 0.02 1 601 67 67 GLU HB2 H 2.19 0.02 2 602 67 67 GLU HB3 H 2.07 0.02 2 603 67 67 GLU HG3 H 2.56 0.02 2 604 67 67 GLU C C 177.9 0.2 1 605 67 67 GLU CA C 59.2 0.2 1 606 67 67 GLU CB C 29.1 0.2 1 607 67 67 GLU CG C 37.7 0.2 1 608 67 67 GLU N N 121.2 0.2 1 609 68 68 ASN H H 7.42 0.02 1 610 68 68 ASN HA H 4.64 0.02 1 611 68 68 ASN HB2 H 2.8 0.02 2 612 68 68 ASN C C 174.7 0.2 1 613 68 68 ASN CA C 53.4 0.2 1 614 68 68 ASN CB C 38.9 0.2 1 615 68 68 ASN N N 113.4 0.2 1 616 69 69 ALA H H 6.69 0.02 1 617 69 69 ALA HA H 4.49 0.02 1 618 69 69 ALA HB H 1.32 0.02 1 619 69 69 ALA C C 177.9 0.2 1 620 69 69 ALA CA C 51.4 0.2 1 621 69 69 ALA CB C 19.3 0.2 1 622 69 69 ALA N N 121.1 0.2 1 623 70 70 LYS H H 10.14 0.02 1 624 70 70 LYS HA H 4.34 0.02 1 625 70 70 LYS HB2 H 1.92 0.02 2 626 70 70 LYS HB3 H 2.04 0.02 2 627 70 70 LYS HD2 H 1.62 0.02 2 628 70 70 LYS HD3 H 1.71 0.02 2 629 70 70 LYS HE2 H 3.03 0.02 2 630 70 70 LYS HG2 H 1.54 0.02 2 631 70 70 LYS C C 177.9 0.2 1 632 70 70 LYS CA C 57.9 0.2 1 633 70 70 LYS CB C 32.2 0.2 1 634 70 70 LYS CD C 28.5 0.2 1 635 70 70 LYS CG C 25 0.2 1 636 70 70 LYS N N 125.8 0.2 1 637 71 71 LYS H H 8.94 0.02 1 638 71 71 LYS HA H 4.66 0.02 1 639 71 71 LYS HB2 H 1.68 0.02 2 640 71 71 LYS HB3 H 1.85 0.02 2 641 71 71 LYS HD2 H 1.49 0.02 2 642 71 71 LYS HD3 H 1.21 0.02 2 643 71 71 LYS HE2 H 2.95 0.02 2 644 71 71 LYS HE3 H 2.89 0.02 2 645 71 71 LYS HG2 H 1.3 0.02 2 646 71 71 LYS HG3 H 0.79 0.02 2 647 71 71 LYS C C 174.8 0.2 1 648 71 71 LYS CA C 55.5 0.2 1 649 71 71 LYS CB C 35.5 0.2 1 650 71 71 LYS CD C 29.1 0.2 1 651 71 71 LYS CE C 41.6 0.2 1 652 71 71 LYS CG C 24.9 0.2 1 653 71 71 LYS N N 121.4 0.2 1 654 72 72 ILE H H 9 0.02 1 655 72 72 ILE HA H 5.25 0.02 1 656 72 72 ILE HB H 1.86 0.02 1 657 72 72 ILE HD1 H 0.65 0.02 1 658 72 72 ILE HG12 H 1.16 0.02 2 659 72 72 ILE HG13 H 1.45 0.02 2 660 72 72 ILE HG2 H 0.88 0.02 1 661 72 72 ILE C C 175.7 0.2 1 662 72 72 ILE CA C 58.6 0.2 1 663 72 72 ILE CB C 38.1 0.2 1 664 72 72 ILE CG1 C 28.1 0.2 1 665 72 72 ILE CG2 C 17.7 0.2 1 666 72 72 ILE N N 129 0.2 1 667 73 73 GLU H H 8.79 0.02 1 668 73 73 GLU HA H 5.26 0.02 1 669 73 73 GLU HB2 H 1.86 0.02 2 670 73 73 GLU HB3 H 1.66 0.02 2 671 73 73 GLU HG2 H 1.98 0.02 2 672 73 73 GLU HG3 H 1.73 0.02 2 673 73 73 GLU C C 174.7 0.2 1 674 73 73 GLU CA C 53.9 0.2 1 675 73 73 GLU CB C 36.4 0.2 1 676 73 73 GLU CG C 37.6 0.2 1 677 73 73 GLU N N 123.3 0.2 1 678 74 74 VAL H H 9.55 0.02 1 679 74 74 VAL HA H 4.6 0.02 1 680 74 74 VAL HB H 1.28 0.02 1 681 74 74 VAL HG1 H 0.26 0.02 2 682 74 74 VAL HG2 H 0 0.02 2 683 74 74 VAL C C 174.0 0.2 1 684 74 74 VAL CA C 59.8 0.2 1 685 74 74 VAL CB C 34.5 0.2 1 686 74 74 VAL CG1 C 20.1 0.2 2 687 74 74 VAL CG2 C 21.2 0.2 2 688 74 74 VAL N N 117.2 0.2 1 689 75 75 GLU H H 8.87 0.02 1 690 75 75 GLU HA H 5.11 0.02 1 691 75 75 GLU HB2 H 2.31 0.02 2 692 75 75 GLU HB3 H 2.19 0.02 2 693 75 75 GLU HG3 H 2.88 0.02 2 694 75 75 GLU C C 175.5 0.2 1 695 75 75 GLU CA C 54.4 0.2 1 696 75 75 GLU CB C 35.7 0.2 1 697 75 75 GLU CG C 37.1 0.2 1 698 75 75 GLU N N 126.5 0.2 1 699 76 76 PHE H H 8.87 0.02 1 700 76 76 PHE HA H 4.73 0.02 1 701 76 76 PHE HB2 H 2.89 0.02 2 702 76 76 PHE HB3 H 3.53 0.02 2 703 76 76 PHE HD1 H 7.66 0.02 1 704 76 76 PHE HE1 H 7.27 0.02 1 705 76 76 PHE HZ H 6.82 0.02 1 706 76 76 PHE C C 175.6 0.2 1 707 76 76 PHE CA C 59.8 0.2 1 708 76 76 PHE CB C 39.8 0.2 1 709 76 76 PHE N N 126.5 0.2 1 710 77 77 ASP H H 9.35 0.02 1 711 77 77 ASP HA H 5.2 0.02 1 712 77 77 ASP HB2 H 2.46 0.02 2 713 77 77 ASP HB3 H 3.88 0.02 2 714 77 77 ASP C C 178.0 0.2 1 715 77 77 ASP CA C 51.7 0.2 1 716 77 77 ASP CB C 43.1 0.2 1 717 77 77 ASP N N 123.3 0.2 1 718 78 78 LYS H H 10.86 0.02 1 719 78 78 LYS HA H 4.26 0.02 1 720 78 78 LYS HB2 H 1.96 0.02 2 721 78 78 LYS HB3 H 1.84 0.02 2 722 78 78 LYS HD2 H 2.32 0.02 2 723 78 78 LYS HD3 H 2.29 0.02 2 724 78 78 LYS HE2 H 3.09 0.02 2 725 78 78 LYS HE3 H 3.13 0.02 2 726 78 78 LYS HG2 H 0.96 0.02 2 727 78 78 LYS HG3 H 1.52 0.02 2 728 78 78 LYS C C 177.1 0.2 1 729 78 78 LYS CA C 57.2 0.2 1 730 78 78 LYS CB C 33.6 0.2 1 731 78 78 LYS CD C 29.4 0.2 1 732 78 78 LYS CE C 41.9 0.2 1 733 78 78 LYS CG C 24.5 0.2 1 734 78 78 LYS N N 119.7 0.2 1 735 79 79 GLY H H 8.39 0.02 1 736 79 79 GLY HA2 H 3.56 0.02 2 737 79 79 GLY HA3 H 4.28 0.02 2 738 79 79 GLY C C 173.5 0.2 1 739 79 79 GLY CA C 45.2 0.2 1 740 79 79 GLY N N 111.4 0.2 1 741 80 80 GLN H H 8.58 0.02 1 742 80 80 GLN HA H 3.92 0.02 1 743 80 80 GLN HB2 H 1.87 0.02 2 744 80 80 GLN HB3 H 2.26 0.02 2 745 80 80 GLN HG2 H 2.09 0.02 2 746 80 80 GLN HG3 H 1.74 0.02 2 747 80 80 GLN C C 176.9 0.2 1 748 80 80 GLN CA C 57.2 0.2 1 749 80 80 GLN CB C 29.2 0.2 1 750 80 80 GLN CG C 33.6 0.2 1 751 80 80 GLN N N 125.3 0.2 1 752 81 81 ARG H H 8.66 0.02 1 753 81 81 ARG HA H 4.64 0.02 1 754 81 81 ARG HB2 H 1.73 0.02 2 755 81 81 ARG HB3 H 1.64 0.02 2 756 81 81 ARG HD2 H 2.52 0.02 2 757 81 81 ARG HD3 H 2.89 0.02 2 758 81 81 ARG HG2 H 1.41 0.02 2 759 81 81 ARG C C 176.1 0.2 1 760 81 81 ARG CA C 58.3 0.2 1 761 81 81 ARG CB C 32.4 0.2 1 762 81 81 ARG CD C 43.3 0.2 1 763 81 81 ARG CG C 28.2 0.2 1 764 81 81 ARG N N 122.6 0.2 1 765 82 82 THR H H 7.33 0.02 1 766 82 82 THR HA H 5.57 0.02 1 767 82 82 THR HB H 3.87 0.02 1 768 82 82 THR HG2 H 0.98 0.02 1 769 82 82 THR C C 175.0 0.2 1 770 82 82 THR CA C 58.4 0.2 1 771 82 82 THR CB C 72.4 0.2 1 772 82 82 THR CG2 C 21.4 0.2 1 773 82 82 THR N N 107.2 0.2 1 774 83 83 ASP H H 8.71 0.02 1 775 83 83 ASP HA H 4.7 0.02 1 776 83 83 ASP HB2 H 2.66 0.02 2 777 83 83 ASP HB3 H 3.49 0.02 2 778 83 83 ASP C C 178.6 0.2 1 779 83 83 ASP CA C 51.9 0.2 1 780 83 83 ASP CB C 42 0.2 1 781 83 83 ASP N N 121.2 0.2 1 782 84 84 LYS H H 8.35 0.02 1 783 84 84 LYS HA H 4.06 0.02 1 784 84 84 LYS HB2 H 1.48 0.02 2 785 84 84 LYS HB3 H 1.68 0.02 2 786 84 84 LYS HE2 H 2.78 0.02 2 787 84 84 LYS HG2 H 1 0.02 2 788 84 84 LYS HG3 H 0.44 0.02 2 789 84 84 LYS C C 176.5 0.2 1 790 84 84 LYS CA C 58 0.2 1 791 84 84 LYS CB C 31.4 0.2 1 792 84 84 LYS CD C 28.9 0.2 1 793 84 84 LYS CG C 23.1 0.2 1 794 84 84 LYS N N 117 0.2 1 795 85 85 TYR H H 7.98 0.02 1 796 85 85 TYR HA H 4.63 0.02 1 797 85 85 TYR HB2 H 2.81 0.02 2 798 85 85 TYR HB3 H 3.39 0.02 2 799 85 85 TYR HD1 H 7.07 0.02 1 800 85 85 TYR HE1 H 6.9 0.02 1 801 85 85 TYR C C 176.0 0.2 1 802 85 85 TYR CA C 57 0.2 1 803 85 85 TYR CB C 38.1 0.2 1 804 85 85 TYR CD1 C 133.1 0.2 1 805 85 85 TYR N N 119.1 0.2 1 806 86 86 GLY H H 8.19 0.02 1 807 86 86 GLY HA2 H 3.63 0.02 2 808 86 86 GLY HA3 H 4.21 0.02 2 809 86 86 GLY C C 174.8 0.2 1 810 86 86 GLY CA C 45.4 0.2 1 811 86 86 GLY N N 108.6 0.2 1 812 87 87 ARG H H 8.54 0.02 1 813 87 87 ARG HA H 4.45 0.02 1 814 87 87 ARG HB2 H 1.3 0.02 2 815 87 87 ARG HB3 H 2.05 0.02 2 816 87 87 ARG HD2 H 3.39 0.02 2 817 87 87 ARG HG2 H 1.36 0.02 2 818 87 87 ARG C C 177.0 0.2 1 819 87 87 ARG CA C 55.8 0.2 1 820 87 87 ARG CB C 30 0.2 1 821 87 87 ARG CD C 43.4 0.2 1 822 87 87 ARG N N 121.6 0.2 1 823 88 88 GLY H H 8.75 0.02 1 824 88 88 GLY HA3 H 4.44 0.02 2 825 88 88 GLY C C 172.0 0.2 1 826 88 88 GLY CA C 45.1 0.2 1 827 88 88 GLY N N 108.7 0.2 1 828 89 89 LEU H H 8.32 0.02 1 829 89 89 LEU HA H 5.1 0.02 1 830 89 89 LEU HB2 H 1.11 0.02 2 831 89 89 LEU HB3 H 1.78 0.02 2 832 89 89 LEU HD1 H 0.8 0.02 2 833 89 89 LEU HD2 H 0.65 0.02 2 834 89 89 LEU HG H 1.48 0.02 1 835 89 89 LEU C C 175.0 0.2 1 836 89 89 LEU CA C 53 0.2 1 837 89 89 LEU CB C 42.3 0.2 1 838 89 89 LEU CD1 C 23 0.2 2 839 89 89 LEU CG C 25.5 0.2 1 840 89 89 LEU N N 125.8 0.2 1 841 90 90 ALA H H 7.6 0.02 1 842 90 90 ALA HA H 4.8 0.02 1 843 90 90 ALA HB H 0.74 0.02 1 844 90 90 ALA C C 176.5 0.2 1 845 90 90 ALA CA C 50.8 0.2 1 846 90 90 ALA CB C 23.8 0.2 1 847 90 90 ALA N N 120.5 0.2 1 848 91 91 TYR H H 8.99 0.02 1 849 91 91 TYR HA H 4.64 0.02 1 850 91 91 TYR HB2 H 2.81 0.02 2 851 91 91 TYR HB3 H 3.4 0.02 2 852 91 91 TYR HD1 H 7.08 0.02 1 853 91 91 TYR C C 174.5 0.2 1 854 91 91 TYR CA C 57.2 0.2 1 855 91 91 TYR CB C 37.6 0.2 1 856 91 91 TYR N N 122.5 0.2 1 857 92 92 ILE H H 7.86 0.02 1 858 92 92 ILE HA H 4.91 0.02 1 859 92 92 ILE HB H 1.46 0.02 1 860 92 92 ILE HD1 H 0.32 0.02 1 861 92 92 ILE HG12 H 1 0.02 2 862 92 92 ILE HG13 H 1.15 0.02 2 863 92 92 ILE HG2 H 0.65 0.02 1 864 92 92 ILE C C 173.3 0.2 1 865 92 92 ILE CA C 58.7 0.2 1 866 92 92 ILE CB C 39 0.2 1 867 92 92 ILE CD1 C 12.4 0.2 1 868 92 92 ILE CG1 C 27.6 0.2 1 869 92 92 ILE CG2 C 16.7 0.2 1 870 92 92 ILE N N 122.3 0.2 1 871 93 93 TYR H H 9.57 0.02 1 872 93 93 TYR HA H 5.04 0.02 1 873 93 93 TYR HB2 H 2.81 0.02 2 874 93 93 TYR HB3 H 2.35 0.02 2 875 93 93 TYR HD1 H 6.63 0.02 1 876 93 93 TYR HE1 H 6.74 0.02 1 877 93 93 TYR C C 174.1 0.2 1 878 93 93 TYR CA C 56.4 0.2 1 879 93 93 TYR CB C 41.5 0.2 1 880 93 93 TYR N N 126.2 0.2 1 881 94 94 ALA H H 9.27 0.02 1 882 94 94 ALA HA H 4.95 0.02 1 883 94 94 ALA HB H 1.13 0.02 1 884 94 94 ALA C C 175.9 0.2 1 885 94 94 ALA CA C 49.9 0.2 1 886 94 94 ALA CB C 21 0.2 1 887 94 94 ALA N N 125.6 0.2 1 888 95 95 ASP H H 9.77 0.02 1 889 95 95 ASP HA H 4.42 0.02 1 890 95 95 ASP HB2 H 2.72 0.02 2 891 95 95 ASP HB3 H 2.95 0.02 2 892 95 95 ASP C C 176.3 0.2 1 893 95 95 ASP CA C 56.7 0.2 1 894 95 95 ASP CB C 39.5 0.2 1 895 95 95 ASP N N 127.6 0.2 1 896 96 96 GLY H H 9.43 0.02 1 897 96 96 GLY HA2 H 3.68 0.02 2 898 96 96 GLY HA3 H 4.21 0.02 2 899 96 96 GLY C C 174.1 0.2 1 900 96 96 GLY CA C 45.4 0.2 1 901 96 96 GLY N N 103.1 0.2 1 902 97 97 LYS H H 7.88 0.02 1 903 97 97 LYS HA H 4.66 0.02 1 904 97 97 LYS HB2 H 1.75 0.02 2 905 97 97 LYS HB3 H 1.86 0.02 2 906 97 97 LYS HD2 H 1.48 0.02 2 907 97 97 LYS HD3 H 1.71 0.02 2 908 97 97 LYS HE2 H 2.88 0.02 2 909 97 97 LYS HE3 H 3.04 0.02 2 910 97 97 LYS HG2 H 1.4 0.02 2 911 97 97 LYS HG3 H 1.21 0.02 2 912 97 97 LYS C C 176.1 0.2 1 913 97 97 LYS CA C 54.4 0.2 1 914 97 97 LYS CB C 33.1 0.2 1 915 97 97 LYS CD C 28.2 0.2 1 916 97 97 LYS CE C 42 0.2 1 917 97 97 LYS CG C 24.5 0.2 1 918 97 97 LYS N N 121.1 0.2 1 919 98 98 MET H H 9.34 0.02 1 920 98 98 MET HA H 3.79 0.02 1 921 98 98 MET HB2 H 1.96 0.02 2 922 98 98 MET HB3 H 2.09 0.02 2 923 98 98 MET HE H 0.98 0.02 1 924 98 98 MET HG2 H 1.44 0.02 2 925 98 98 MET C C 177.6 0.2 1 926 98 98 MET CA C 56.4 0.2 1 927 98 98 MET CB C 34.5 0.2 1 928 98 98 MET CG C 28.4 0.2 1 929 98 98 MET N N 127 0.2 1 930 99 99 VAL H H 10.23 0.02 1 931 99 99 VAL HA H 3.73 0.02 1 932 99 99 VAL HB H 1.82 0.02 1 933 99 99 VAL HG1 H 1.06 0.02 2 934 99 99 VAL HG2 H 0.96 0.02 2 935 99 99 VAL C C 176.8 0.2 1 936 99 99 VAL CA C 65.9 0.2 1 937 99 99 VAL CB C 32.5 0.2 1 938 99 99 VAL CG1 C 21.5 0.2 2 939 99 99 VAL N N 136 0.2 1 940 100 100 ASN H H 9.67 0.02 1 941 100 100 ASN HA H 4.06 0.02 1 942 100 100 ASN HB2 H 2.73 0.02 2 943 100 100 ASN HB3 H 2.91 0.02 2 944 100 100 ASN C C 174.2 0.2 1 945 100 100 ASN CA C 57 0.2 1 946 100 100 ASN CB C 34.8 0.2 1 947 100 100 ASN N N 108.6 0.2 1 948 101 101 GLU H H 6.11 0.02 1 949 101 101 GLU HA H 3.64 0.02 1 950 101 101 GLU HB2 H 2.31 0.02 2 951 101 101 GLU HB3 H 2.11 0.02 2 952 101 101 GLU HG2 H 2.2 0.02 2 953 101 101 GLU HG3 H 2.23 0.02 2 954 101 101 GLU C C 176.2 0.2 1 955 101 101 GLU CA C 59.7 0.2 1 956 101 101 GLU CB C 30.2 0.2 1 957 101 101 GLU CG C 35.5 0.2 1 958 101 101 GLU N N 112.8 0.2 1 959 102 102 ALA H H 7.83 0.02 1 960 102 102 ALA HA H 4.06 0.02 1 961 102 102 ALA HB H 1.69 0.02 1 962 102 102 ALA C C 179.5 0.2 1 963 102 102 ALA CA C 55.3 0.2 1 964 102 102 ALA CB C 18.1 0.2 1 965 102 102 ALA N N 122.6 0.2 1 966 103 103 LEU H H 8.03 0.02 1 967 103 103 LEU HA H 3.28 0.02 1 968 103 103 LEU HB2 H 1.08 0.02 2 969 103 103 LEU HB3 H 1.72 0.02 2 970 103 103 LEU HD2 H 0.79 0.02 1 971 103 103 LEU HG H 1.57 0.02 1 972 103 103 LEU C C 178.5 0.2 1 973 103 103 LEU CA C 58.1 0.2 1 974 103 103 LEU CB C 45.1 0.2 1 975 103 103 LEU CD2 C 24.2 0.2 1 976 103 103 LEU CG C 26.6 0.2 1 977 103 103 LEU N N 116.4 0.2 1 978 104 104 VAL H H 6.82 0.02 1 979 104 104 VAL HA H 3.85 0.02 1 980 104 104 VAL HB H 2.09 0.02 1 981 104 104 VAL HG2 H 1.01 0.02 2 982 104 104 VAL C C 180.3 0.2 1 983 104 104 VAL CA C 65.1 0.2 1 984 104 104 VAL CB C 32.2 0.2 1 985 104 104 VAL CG1 C 23.8 0.2 2 986 104 104 VAL CG2 C 22.4 0.2 2 987 104 104 VAL N N 116.6 0.2 1 988 105 105 ARG H H 9.19 0.02 1 989 105 105 ARG HA H 4.13 0.02 1 990 105 105 ARG HB2 H 1.03 0.02 2 991 105 105 ARG HB3 H 2.01 0.02 2 992 105 105 ARG HD2 H 3.02 0.02 2 993 105 105 ARG HG2 H 1.52 0.02 2 994 105 105 ARG HG3 H 1.72 0.02 2 995 105 105 ARG C C 175.4 0.2 1 996 105 105 ARG CA C 56.9 0.2 1 997 105 105 ARG CB C 28.3 0.2 1 998 105 105 ARG CD C 42.8 0.2 1 999 105 105 ARG CG C 26.8 0.2 1 1000 105 105 ARG N N 123 0.2 1 1001 106 106 GLN H H 7.12 0.02 1 1002 106 106 GLN HA H 4.32 0.02 1 1003 106 106 GLN HB2 H 2.01 0.02 2 1004 106 106 GLN HB3 H 1.45 0.02 2 1005 106 106 GLN HG2 H 2.3 0.02 2 1006 106 106 GLN HG3 H 2.4 0.02 2 1007 106 106 GLN C C 175.5 0.2 1 1008 106 106 GLN CA C 53.9 0.2 1 1009 106 106 GLN CB C 28.3 0.2 1 1010 106 106 GLN CG C 33.7 0.2 1 1011 106 106 GLN N N 112.2 0.2 1 1012 107 107 GLY H H 8.11 0.02 1 1013 107 107 GLY HA2 H 4.02 0.02 2 1014 107 107 GLY HA3 H 4.28 0.02 2 1015 107 107 GLY C C 172.5 0.2 1 1016 107 107 GLY CA C 46.6 0.2 1 1017 107 107 GLY N N 107.2 0.2 1 1018 108 108 LEU H H 7.79 0.02 1 1019 108 108 LEU HA H 4.33 0.02 1 1020 108 108 LEU HB2 H 1.26 0.02 2 1021 108 108 LEU HB3 H 1.44 0.02 2 1022 108 108 LEU HD1 H 0.46 0.02 1 1023 108 108 LEU HD2 H 0.76 0.02 1 1024 108 108 LEU C C 172.5 0.2 1 1025 108 108 LEU CA C 53.3 0.2 1 1026 108 108 LEU CB C 43.4 0.2 1 1027 108 108 LEU CD1 C 22.7 0.2 2 1028 108 108 LEU CG C 25.7 0.2 1 1029 108 108 LEU N N 115 0.2 1 1030 109 109 ALA H H 7.02 0.02 1 1031 109 109 ALA HA H 4.38 0.02 1 1032 109 109 ALA HB H 1.06 0.02 1 1033 109 109 ALA C C 175.0 0.2 1 1034 109 109 ALA CA C 50.5 0.2 1 1035 109 109 ALA CB C 24.2 0.2 1 1036 109 109 ALA N N 113.1 0.2 1 1037 110 110 LYS H H 8.06 0.02 1 1038 110 110 LYS HA H 5.05 0.02 1 1039 110 110 LYS HB2 H 1.98 0.02 2 1040 110 110 LYS HB3 H 1.83 0.02 2 1041 110 110 LYS HD2 H 1.68 0.02 2 1042 110 110 LYS HE2 H 2.62 0.02 2 1043 110 110 LYS HE3 H 2.42 0.02 2 1044 110 110 LYS HG2 H 1.31 0.02 2 1045 110 110 LYS C C 175.8 0.2 1 1046 110 110 LYS CA C 54.4 0.2 1 1047 110 110 LYS CB C 35.3 0.2 1 1048 110 110 LYS CE C 41.6 0.2 1 1049 110 110 LYS CG C 25.5 0.2 1 1050 110 110 LYS N N 118.4 0.2 1 1051 111 111 VAL H H 9.02 0.02 1 1052 111 111 VAL HA H 4.45 0.02 1 1053 111 111 VAL HB H 1.91 0.02 1 1054 111 111 VAL HG1 H 0.92 0.02 2 1055 111 111 VAL HG2 H 0.97 0.02 2 1056 111 111 VAL C C 176.1 0.2 1 1057 111 111 VAL CA C 63.1 0.2 1 1058 111 111 VAL CB C 31.1 0.2 1 1059 111 111 VAL CG1 C 20.8 0.2 2 1060 111 111 VAL CG2 C 24.9 0.2 2 1061 111 111 VAL N N 122.5 0.2 1 1062 112 112 ALA H H 7.96 0.02 1 1063 112 112 ALA HA H 4.28 0.02 1 1064 112 112 ALA HB H 1.12 0.02 1 1065 112 112 ALA C C 173.5 0.2 1 1066 112 112 ALA CA C 51.3 0.2 1 1067 112 112 ALA CB C 20.6 0.2 1 1068 112 112 ALA N N 132.5 0.2 1 1069 113 113 TYR H H 8.08 0.02 1 1070 113 113 TYR HA H 4.47 0.02 1 1071 113 113 TYR HB2 H 2.9 0.02 2 1072 113 113 TYR HB3 H 2.97 0.02 2 1073 113 113 TYR HD1 H 7.08 0.02 1 1074 113 113 TYR C C 174.7 0.2 1 1075 113 113 TYR CA C 58.1 0.2 1 1076 113 113 TYR CB C 39 0.2 1 1077 113 113 TYR N N 119.4 0.2 1 1078 114 114 VAL H H 7.97 0.02 1 1079 114 114 VAL HA H 3.98 0.02 1 1080 114 114 VAL HB H 1.91 0.02 1 1081 114 114 VAL HG1 H 0.83 0.02 2 1082 114 114 VAL C C 174.4 0.2 1 1083 114 114 VAL CA C 62.1 0.2 1 1084 114 114 VAL CB C 33 0.2 1 1085 114 114 VAL CG1 C 21.3 0.2 2 1086 114 114 VAL N N 124.2 0.2 1 1087 115 115 TYR H H 8.22 0.02 1 1088 115 115 TYR HA H 4.49 0.02 1 1089 115 115 TYR HB3 H 2.9 0.02 2 1090 115 115 TYR HD2 H 7.08 0.02 1 1091 115 115 TYR C C 175.9 0.2 1 1092 115 115 TYR CA C 57.9 0.2 1 1093 115 115 TYR CB C 38.7 0.2 1 1094 115 115 TYR N N 125.3 0.2 1 1095 116 116 LYS H H 8.04 0.02 1 1096 116 116 LYS HA H 4.49 0.02 1 1097 116 116 LYS HB2 H 1.71 0.02 2 1098 116 116 LYS HD2 H 1.62 0.02 2 1099 116 116 LYS HE2 H 2.93 0.02 2 1100 116 116 LYS HG2 H 1.33 0.02 2 1101 116 116 LYS CA C 53.6 0.2 1 1102 116 116 LYS CB C 33 0.2 1 1103 116 116 LYS CD C 29 0.2 1 1104 116 116 LYS CE C 41.7 0.2 1 1105 116 116 LYS CG C 24.3 0.2 1 1106 116 116 LYS N N 126.2 0.2 1 1107 117 117 PRO HA H 4.23 0.02 1 1108 117 117 PRO HB2 H 1.87 0.02 2 1109 117 117 PRO HD2 H 3.38 0.02 2 1110 117 117 PRO HD3 H 3.5 0.02 2 1111 117 117 PRO HG3 H 2.17 0.02 2 1112 117 117 PRO CA C 62.9 0.2 1 1113 117 117 PRO CB C 31.9 0.2 1 1114 117 117 PRO CD C 50.5 0.2 1 1115 117 117 PRO CG C 27.1 0.2 1 1116 118 118 ASN H H 8.46 0.02 1 1117 118 118 ASN HA H 4.64 0.02 1 1118 118 118 ASN HB2 H 2.72 0.02 2 1119 118 118 ASN HB3 H 2.81 0.02 2 1120 118 118 ASN CA C 53.3 0.2 1 1121 118 118 ASN CB C 38.7 0.2 1 1122 118 118 ASN N N 118.4 0.2 1 1123 119 119 ASN H H 8.4 0.02 1 1124 119 119 ASN HA H 4.75 0.02 1 1125 119 119 ASN HB2 H 2.76 0.02 2 1126 119 119 ASN HB3 H 2.82 0.02 2 1127 119 119 ASN CA C 53.3 0.2 1 1128 119 119 ASN CB C 38.7 0.2 1 1129 119 119 ASN N N 119.1 0.2 1 1130 120 120 THR H H 8.05 0.02 1 1131 120 120 THR HB H 4.21 0.02 1 1132 120 120 THR HG2 H 4.33 0.02 1 1133 120 120 THR CA C 61.8 0.2 1 1134 120 120 THR CB C 69.8 0.2 1 1135 120 120 THR CG2 C 21.7 0.2 1 1136 120 120 THR N N 113.9 0.2 1 1137 121 121 HIS H H 8.07 0.02 1 1138 121 121 HIS HA H 4.44 0.02 1 1139 121 121 HIS HB2 H 3.1 0.02 2 1140 121 121 HIS HB3 H 3.25 0.02 2 1141 121 121 HIS CA C 57 0.2 1 1142 121 121 HIS CB C 29.9 0.2 1 1143 121 121 HIS N N 125.3 0.2 1 1144 124 124 VAL H H 8.28 0.02 1 1145 124 124 VAL HA H 4.15 0.02 1 1146 124 124 VAL HB H 2.03 0.02 1 1147 124 124 VAL HG2 H 0.89 0.02 2 1148 124 124 VAL CA C 62.1 0.2 1 1149 124 124 VAL CB C 32.8 0.2 1 1150 124 124 VAL CG1 C 20.4 0.2 2 1151 124 124 VAL N N 122.1 0.2 1 1152 125 125 ALA H H 8.36 0.02 1 1153 125 125 ALA HA H 4.3 0.02 1 1154 125 125 ALA HB H 1.31 0.02 1 1155 125 125 ALA C C 177.0 0.2 1 1156 125 125 ALA CA C 52.2 0.2 1 1157 125 125 ALA CB C 19.2 0.2 1 1158 125 125 ALA N N 128.2 0.2 1 1159 126 126 TYR H H 8.16 0.02 1 1160 126 126 TYR HA H 4.48 0.02 1 1161 126 126 TYR HB2 H 2.92 0.02 2 1162 126 126 TYR HD1 H 6.99 0.02 1 1163 126 126 TYR HE1 H 6.75 0.02 1 1164 126 126 TYR C C 175.1 0.2 1 1165 126 126 TYR CA C 58.1 0.2 1 1166 126 126 TYR CB C 39 0.2 1 1167 126 126 TYR N N 120.7 0.2 1 1168 127 127 VAL H H 7.83 0.02 1 1169 127 127 VAL HA H 4 0.02 1 1170 127 127 VAL HB H 1.87 0.02 1 1171 127 127 VAL HG2 H 0.84 0.02 2 1172 127 127 VAL C C 174.8 0.2 1 1173 127 127 VAL CA C 61.8 0.2 1 1174 127 127 VAL CB C 33.3 0.2 1 1175 127 127 VAL CG1 C 20.7 0.2 2 1176 127 127 VAL N N 124.1 0.2 1 1177 128 128 TYR H H 8.31 0.02 1 1178 128 128 TYR HA H 4.49 0.02 1 1179 128 128 TYR HB2 H 2.87 0.02 2 1180 128 128 TYR HB3 H 2.95 0.02 2 1181 128 128 TYR HD2 H 7.15 0.02 1 1182 128 128 TYR HE2 H 6.82 0.02 1 1183 128 128 TYR C C 174.9 0.2 1 1184 128 128 TYR CA C 58.1 0.2 1 1185 128 128 TYR CB C 39.2 0.2 1 1186 128 128 TYR N N 125.4 0.2 1 1187 129 129 LYS H H 8.21 0.02 1 1188 129 129 LYS HA H 4.48 0.02 1 1189 129 129 LYS HB2 H 1.71 0.02 2 1190 129 129 LYS HB3 H 1.6 0.02 2 1191 129 129 LYS HD2 H 1.5 0.02 2 1192 129 129 LYS HE3 H 2.99 0.02 2 1193 129 129 LYS HG2 H 1.37 0.02 2 1194 129 129 LYS HG3 H 1.45 0.02 2 1195 129 129 LYS C C 173.5 0.2 1 1196 129 129 LYS CA C 53.5 0.2 1 1197 129 129 LYS CB C 33.1 0.2 1 1198 129 129 LYS CD C 29 0.2 1 1199 129 129 LYS CE C 42 0.2 1 1200 129 129 LYS CG C 24.5 0.2 1 1201 129 129 LYS N N 126.2 0.2 1 1202 130 130 PRO HA H 4.23 0.02 1 1203 130 130 PRO HB2 H 2.19 0.02 2 1204 130 130 PRO HB3 H 1.97 0.02 2 1205 130 130 PRO HD2 H 3.58 0.02 2 1206 130 130 PRO HD3 H 3.45 0.02 2 1207 130 130 PRO HG2 H 1.62 0.02 2 1208 130 130 PRO C C 175.2 0.2 1 1209 130 130 PRO CA C 62.3 0.2 1 1210 130 130 PRO CB C 32.2 0.2 1 1211 131 131 ASN H H 8.47 0.02 1 1212 131 131 ASN HA H 4.91 0.02 1 1213 131 131 ASN HB2 H 2.8 0.02 2 1214 131 131 ASN C C 175.1 0.2 1 1215 131 131 ASN CA C 51.6 0.2 1 1216 131 131 ASN CB C 38.6 0.2 1 1217 131 131 ASN N N 120.9 0.2 1 1218 132 132 ASN H H 7.71 0.02 1 1219 132 132 ASN HA H 4.99 0.02 1 1220 132 132 ASN HB2 H 2.42 0.02 2 1221 132 132 ASN HB3 H 3.45 0.02 2 1222 132 132 ASN C C 177.5 0.2 1 1223 132 132 ASN CA C 51.4 0.2 1 1224 132 132 ASN CB C 39.5 0.2 1 1225 132 132 ASN N N 117.8 0.2 1 1226 133 133 THR H H 10.32 0.02 1 1227 133 133 THR HA H 3.81 0.02 1 1228 133 133 THR HB H 3.75 0.02 1 1229 133 133 THR HG2 H 0.68 0.02 1 1230 133 133 THR C C 176.3 0.2 1 1231 133 133 THR CA C 69.4 0.2 1 1232 133 133 THR CB C 67.4 0.2 1 1233 133 133 THR CG2 C 21.1 0.2 1 1234 133 133 THR N N 122.9 0.2 1 1235 134 134 HIS H H 6.93 0.02 1 1236 134 134 HIS HA H 5.41 0.02 1 1237 134 134 HIS HB2 H 2.31 0.02 2 1238 134 134 HIS HB3 H 3.23 0.02 2 1239 134 134 HIS C C 174.8 0.2 1 1240 134 134 HIS CA C 53.9 0.2 1 1241 134 134 HIS CB C 29.6 0.2 1 1242 134 134 HIS N N 113.4 0.2 1 1243 135 135 GLU H H 7.5 0.02 1 1244 135 135 GLU HA H 3.74 0.02 1 1245 135 135 GLU HB2 H 2.21 0.02 2 1246 135 135 GLU HB3 H 1.99 0.02 2 1247 135 135 GLU HG2 H 2.21 0.02 2 1248 135 135 GLU C C 177.2 0.2 1 1249 135 135 GLU CA C 61.7 0.2 1 1250 135 135 GLU CB C 30.2 0.2 1 1251 135 135 GLU CG C 35.8 0.2 1 1252 135 135 GLU N N 120.7 0.2 1 1253 136 136 GLN H H 8.87 0.02 1 1254 136 136 GLN HA H 4.03 0.02 1 1255 136 136 GLN HB2 H 1.96 0.02 2 1256 136 136 GLN HB3 H 2.14 0.02 2 1257 136 136 GLN HG2 H 2.51 0.02 2 1258 136 136 GLN HG3 H 2.45 0.02 2 1259 136 136 GLN C C 178.3 0.2 1 1260 136 136 GLN CA C 59.7 0.2 1 1261 136 136 GLN CB C 27.4 0.2 1 1262 136 136 GLN CG C 33.9 0.2 1 1263 136 136 GLN N N 117.2 0.2 1 1264 137 137 LEU H H 7.97 0.02 1 1265 137 137 LEU HA H 4.11 0.02 1 1266 137 137 LEU HB2 H 1.79 0.02 2 1267 137 137 LEU HB3 H 1.84 0.02 2 1268 137 137 LEU HD1 H 0.72 0.02 1 1269 137 137 LEU HD2 H 0.87 0.02 1 1270 137 137 LEU HG H 1.51 0.02 1 1271 137 137 LEU C C 179.0 0.2 1 1272 137 137 LEU CA C 58.6 0.2 1 1273 137 137 LEU CB C 42 0.2 1 1274 137 137 LEU CD1 C 24.3 0.2 2 1275 137 137 LEU CG C 26.8 0.2 1 1276 137 137 LEU N N 122.5 0.2 1 1277 138 138 LEU H H 8.17 0.02 1 1278 138 138 LEU HA H 4 0.02 1 1279 138 138 LEU HB2 H 1.51 0.02 2 1280 138 138 LEU HB3 H 1.97 0.02 2 1281 138 138 LEU HD1 H 0.75 0.02 1 1282 138 138 LEU HD2 H 0.92 0.02 1 1283 138 138 LEU C C 179.1 0.2 1 1284 138 138 LEU CA C 58.8 0.2 1 1285 138 138 LEU CB C 41.1 0.2 1 1286 138 138 LEU CD1 C 23.6 0.2 2 1287 138 138 LEU CG C 26.3 0.2 1 1288 138 138 LEU N N 119.5 0.2 1 1289 139 139 ARG H H 8.96 0.02 1 1290 139 139 ARG HA H 4.05 0.02 1 1291 139 139 ARG HB2 H 1.95 0.02 2 1292 139 139 ARG HB3 H 2.05 0.02 2 1293 139 139 ARG HD2 H 3.25 0.02 2 1294 139 139 ARG HD3 H 3.14 0.02 2 1295 139 139 ARG HG2 H 1.72 0.02 2 1296 139 139 ARG HG3 H 1.75 0.02 2 1297 139 139 ARG C C 179.7 0.2 1 1298 139 139 ARG CA C 60.1 0.2 1 1299 139 139 ARG CB C 29.4 0.2 1 1300 139 139 ARG CD C 43 0.2 1 1301 139 139 ARG N N 119.3 0.2 1 1302 140 140 LYS H H 8.13 0.02 1 1303 140 140 LYS HA H 4.18 0.02 1 1304 140 140 LYS HB2 H 1.71 0.02 2 1305 140 140 LYS HB3 H 2.06 0.02 2 1306 140 140 LYS HD2 H 1.64 0.02 2 1307 140 140 LYS HE2 H 2.97 0.02 2 1308 140 140 LYS HG2 H 0.88 0.02 2 1309 140 140 LYS HG3 H 1.45 0.02 2 1310 140 140 LYS C C 179.8 0.2 1 1311 140 140 LYS CA C 60 0.2 1 1312 140 140 LYS CB C 31.9 0.2 1 1313 140 140 LYS CD C 29.1 0.2 1 1314 140 140 LYS CE C 41.9 0.2 1 1315 140 140 LYS CG C 25.1 0.2 1 1316 140 140 LYS N N 122.1 0.2 1 1317 141 141 SER H H 7.83 0.02 1 1318 141 141 SER HA H 4.34 0.02 1 1319 141 141 SER HB2 H 3.65 0.02 2 1320 141 141 SER HB3 H 4.1 0.02 2 1321 141 141 SER C C 175.4 0.2 1 1322 141 141 SER CA C 64 0.2 1 1323 141 141 SER CB C 62.6 0.2 1 1324 141 141 SER N N 118.5 0.2 1 1325 142 142 GLU H H 8.61 0.02 1 1326 142 142 GLU HA H 3.9 0.02 1 1327 142 142 GLU HB2 H 2.23 0.02 2 1328 142 142 GLU HB3 H 1.94 0.02 2 1329 142 142 GLU HG3 H 2.89 0.02 2 1330 142 142 GLU C C 177.4 0.2 1 1331 142 142 GLU CA C 59.2 0.2 1 1332 142 142 GLU CB C 31 0.2 1 1333 142 142 GLU CG C 38.6 0.2 1 1334 142 142 GLU N N 125.2 0.2 1 1335 143 143 ALA H H 8.02 0.02 1 1336 143 143 ALA HA H 3.84 0.02 1 1337 143 143 ALA HB H 1.5 0.02 1 1338 143 143 ALA C C 181.0 0.2 1 1339 143 143 ALA CA C 54.8 0.2 1 1340 143 143 ALA CB C 17.5 0.2 1 1341 143 143 ALA N N 119.5 0.2 1 1342 144 144 GLN H H 7.52 0.02 1 1343 144 144 GLN HA H 4 0.02 1 1344 144 144 GLN HB2 H 1.96 0.02 2 1345 144 144 GLN HB3 H 2.21 0.02 2 1346 144 144 GLN HG3 H 2.41 0.02 2 1347 144 144 GLN C C 177.2 0.2 1 1348 144 144 GLN CA C 58.6 0.2 1 1349 144 144 GLN CB C 28 0.2 1 1350 144 144 GLN CG C 33.7 0.2 1 1351 144 144 GLN N N 118.7 0.2 1 1352 145 145 ALA H H 7.97 0.02 1 1353 145 145 ALA HA H 3.94 0.02 1 1354 145 145 ALA HB H 1.76 0.02 1 1355 145 145 ALA C C 179.5 0.2 1 1356 145 145 ALA CA C 55.8 0.2 1 1357 145 145 ALA CB C 18.4 0.2 1 1358 145 145 ALA N N 123.3 0.2 1 1359 146 146 LYS H H 8.19 0.02 1 1360 146 146 LYS HA H 3.43 0.02 1 1361 146 146 LYS HB2 H 1.26 0.02 2 1362 146 146 LYS HD2 H 1.02 0.02 2 1363 146 146 LYS HD3 H 0.82 0.02 2 1364 146 146 LYS HE2 H 2.22 0.02 2 1365 146 146 LYS HG2 H 0.18 0.02 2 1366 146 146 LYS HG3 H 0.47 0.02 2 1367 146 146 LYS C C 180.9 0.2 1 1368 146 146 LYS CA C 59.5 0.2 1 1369 146 146 LYS CB C 32.2 0.2 1 1370 146 146 LYS CD C 29.1 0.2 1 1371 146 146 LYS CG C 24.3 0.2 1 1372 146 146 LYS N N 117.2 0.2 1 1373 147 147 LYS H H 7.84 0.02 1 1374 147 147 LYS HA H 3.95 0.02 1 1375 147 147 LYS HB2 H 2 0.02 2 1376 147 147 LYS HB3 H 1.95 0.02 2 1377 147 147 LYS HD2 H 1.68 0.02 2 1378 147 147 LYS HE2 H 2.97 0.02 2 1379 147 147 LYS HG2 H 1.51 0.02 2 1380 147 147 LYS HG3 H 1.45 0.02 2 1381 147 147 LYS C C 178.8 0.2 1 1382 147 147 LYS CA C 59.5 0.2 1 1383 147 147 LYS CB C 32.2 0.2 1 1384 147 147 LYS CD C 29.1 0.2 1 1385 147 147 LYS CE C 41.6 0.2 1 1386 147 147 LYS CG C 24.7 0.2 1 1387 147 147 LYS N N 122.5 0.2 1 1388 148 148 GLU H H 7.68 0.02 1 1389 148 148 GLU HA H 4.03 0.02 1 1390 148 148 GLU HB2 H 2.06 0.02 2 1391 148 148 GLU HB3 H 2.14 0.02 2 1392 148 148 GLU HG2 H 2.28 0.02 2 1393 148 148 GLU HG3 H 2.53 0.02 2 1394 148 148 GLU C C 174.5 0.2 1 1395 148 148 GLU CA C 56.6 0.2 1 1396 148 148 GLU CB C 30 0.2 1 1397 148 148 GLU CG C 37 0.2 1 1398 148 148 GLU N N 116.4 0.2 1 1399 149 149 LYS H H 7.86 0.02 1 1400 149 149 LYS HA H 3.57 0.02 1 1401 149 149 LYS HB2 H 1.8 0.02 2 1402 149 149 LYS HB3 H 2.08 0.02 2 1403 149 149 LYS HD2 H 1.75 0.02 1 1404 149 149 LYS HE2 H 3.07 0.02 2 1405 149 149 LYS HG3 H 1.42 0.02 2 1406 149 149 LYS C C 175.0 0.2 1 1407 149 149 LYS CA C 56.7 0.2 1 1408 149 149 LYS CB C 29.1 0.2 1 1409 149 149 LYS CE C 42.1 0.2 1 1410 149 149 LYS CG C 24.9 0.2 1 1411 149 149 LYS N N 116.8 0.2 1 1412 150 150 LEU H H 7.67 0.02 1 1413 150 150 LEU HA H 4.2 0.02 1 1414 150 150 LEU HB2 H 1.39 0.02 2 1415 150 150 LEU HB3 H 1.55 0.02 2 1416 150 150 LEU HD1 H 1 0.02 2 1417 150 150 LEU HD2 H 0.84 0.02 2 1418 150 150 LEU HG H 1.66 0.02 1 1419 150 150 LEU C C 178.5 0.2 1 1420 150 150 LEU CA C 55 0.2 1 1421 150 150 LEU CB C 44 0.2 1 1422 150 150 LEU CD1 C 22.9 0.2 2 1423 150 150 LEU CG C 25.2 0.2 1 1424 150 150 LEU N N 117.2 0.2 1 1425 151 151 ASN H H 9.13 0.02 1 1426 151 151 ASN HA H 3.8 0.02 1 1427 151 151 ASN HB2 H 2.79 0.02 2 1428 151 151 ASN C C 176.3 0.2 1 1429 151 151 ASN CA C 56.7 0.2 1 1430 151 151 ASN CB C 38.7 0.2 1 1431 151 151 ASN N N 119.3 0.2 1 1432 152 152 ILE H H 8.42 0.02 1 1433 152 152 ILE HA H 3.38 0.02 1 1434 152 152 ILE HB H 1.05 0.02 1 1435 152 152 ILE HG13 H 0.57 0.02 2 1436 152 152 ILE HG2 H 0.12 0.02 1 1437 152 152 ILE C C 176.7 0.2 1 1438 152 152 ILE CA C 65.6 0.2 1 1439 152 152 ILE CB C 37.2 0.2 1 1440 152 152 ILE CD1 C 13.6 0.2 1 1441 152 152 ILE CG1 C 26 0.2 1 1442 152 152 ILE CG2 C 15.3 0.2 1 1443 152 152 ILE N N 124.6 0.2 1 1444 153 153 TRP H H 7.9 0.02 1 1445 153 153 TRP HA H 4.95 0.02 1 1446 153 153 TRP HB2 H 2.85 0.02 2 1447 153 153 TRP HB3 H 3.73 0.02 2 1448 153 153 TRP HD1 H 7.02 0.02 1 1449 153 153 TRP HE3 H 7.74 0.02 1 1450 153 153 TRP HH2 H 7.16 0.02 1 1451 153 153 TRP HZ2 H 7.57 0.02 1 1452 153 153 TRP HZ3 H 7.11 0.02 1 1453 153 153 TRP C C 176.2 0.2 1 1454 153 153 TRP CA C 54.7 0.2 1 1455 153 153 TRP CB C 30.2 0.2 1 1456 153 153 TRP N N 120.1 0.2 1 1457 154 154 SER H H 8.11 0.02 1 1458 154 154 SER HA H 4.24 0.02 1 1459 154 154 SER HB2 H 4.18 0.02 2 1460 154 154 SER HB3 H 4.06 0.02 2 1461 154 154 SER C C 175.3 0.2 1 1462 154 154 SER CA C 60.1 0.2 1 1463 154 154 SER CB C 64.3 0.2 1 1464 154 154 SER N N 116.2 0.2 1 1465 155 155 GLU H H 8.07 0.02 1 1466 155 155 GLU HA H 4.49 0.02 1 1467 155 155 GLU HB2 H 1.95 0.02 2 1468 155 155 GLU HB3 H 2.25 0.02 2 1469 155 155 GLU HG2 H 2.41 0.02 2 1470 155 155 GLU HG3 H 2.32 0.02 2 1471 155 155 GLU CA C 56.1 0.2 1 1472 155 155 GLU CB C 30.5 0.2 1 1473 155 155 GLU N N 121.5 0.2 1 1474 156 156 ASP H H 8.01 0.02 1 1475 156 156 ASP HA H 4.44 0.02 1 1476 156 156 ASP HB2 H 2.63 0.02 2 1477 156 156 ASP HB3 H 2.75 0.02 2 1478 156 156 ASP CA C 56.1 0.2 1 1479 156 156 ASP CB C 42.3 0.2 1 1480 156 156 ASP N N 126.8 0.2 1 stop_ save_