data_19195 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; alfa-actinin from parasite Entamoeba histolytica ; _BMRB_accession_number 19195 _BMRB_flat_file_name bmr19195.str _Entry_type original _Submission_date 2013-04-26 _Accession_date 2013-04-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Persson Cecilia K. . 2 Mayzel Maxim L. . 3 Karlsson Goran B. . 4 Backman Lars . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 743 "13C chemical shifts" 537 "15N chemical shifts" 136 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-06-04 original author . stop_ _Original_release_date 2013-06-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'alfa-actinin from parasite Entamoeba histolytica' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Persson Cecilia K. . 2 Mayzel Maxim L. . 3 Karlsson Goran B. . 4 Backman Lars . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'alfa-actinin from parasite Entamoeba histolytica' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'alfa-actinin from parasite Entamoeba histolytica' $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 entity _Molecular_mass 15924.354 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 144 _Mol_residue_sequence ; GSSSGVTAEQMQEFKQSFDA FDGNHDGILDKLEFRSCLSS MGLIDIDFTGGEDAQYDAIY NNVTKGENGVSFDNYVQYMK EKNDENPSPEQLNEIFSTIA AGKDSITETDMQKAGMSAEQ IEYVKANLPQKGDGYDYAAW VKTN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 SER 5 GLY 6 VAL 7 THR 8 ALA 9 GLU 10 GLN 11 MET 12 GLN 13 GLU 14 PHE 15 LYS 16 GLN 17 SER 18 PHE 19 ASP 20 ALA 21 PHE 22 ASP 23 GLY 24 ASN 25 HIS 26 ASP 27 GLY 28 ILE 29 LEU 30 ASP 31 LYS 32 LEU 33 GLU 34 PHE 35 ARG 36 SER 37 CYS 38 LEU 39 SER 40 SER 41 MET 42 GLY 43 LEU 44 ILE 45 ASP 46 ILE 47 ASP 48 PHE 49 THR 50 GLY 51 GLY 52 GLU 53 ASP 54 ALA 55 GLN 56 TYR 57 ASP 58 ALA 59 ILE 60 TYR 61 ASN 62 ASN 63 VAL 64 THR 65 LYS 66 GLY 67 GLU 68 ASN 69 GLY 70 VAL 71 SER 72 PHE 73 ASP 74 ASN 75 TYR 76 VAL 77 GLN 78 TYR 79 MET 80 LYS 81 GLU 82 LYS 83 ASN 84 ASP 85 GLU 86 ASN 87 PRO 88 SER 89 PRO 90 GLU 91 GLN 92 LEU 93 ASN 94 GLU 95 ILE 96 PHE 97 SER 98 THR 99 ILE 100 ALA 101 ALA 102 GLY 103 LYS 104 ASP 105 SER 106 ILE 107 THR 108 GLU 109 THR 110 ASP 111 MET 112 GLN 113 LYS 114 ALA 115 GLY 116 MET 117 SER 118 ALA 119 GLU 120 GLN 121 ILE 122 GLU 123 TYR 124 VAL 125 LYS 126 ALA 127 ASN 128 LEU 129 PRO 130 GLN 131 LYS 132 GLY 133 ASP 134 GLY 135 TYR 136 ASP 137 TYR 138 ALA 139 ALA 140 TRP 141 VAL 142 LYS 143 THR 144 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-09-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2M7L "Alfa-actinin From Parasite Entamoeba Histolytica" 100.00 144 100.00 100.00 1.66e-100 GB EAL47897 "calponin homology domain protein, putative [Entamoeba histolytica HM-1:IMSS]" 99.31 619 99.30 100.00 1.43e-94 GB EKE40069 "calponin domain family protein, putative [Entamoeba nuttalli P19]" 99.31 619 99.30 100.00 1.66e-94 GB EMD43687 "calponin domain protein [Entamoeba histolytica KU27]" 99.31 619 99.30 100.00 1.43e-94 GB EMH76125 "calponin domain family protein, putative [Entamoeba histolytica HM-1:IMSS-B]" 99.31 619 99.30 100.00 1.43e-94 GB EMS12580 "calponin domain family protein [Entamoeba histolytica HM-3:IMSS]" 99.31 619 99.30 100.00 1.43e-94 REF XP_008857596 "calponin domain family protein, putative [Entamoeba nuttalli P19]" 99.31 619 99.30 100.00 1.66e-94 REF XP_653283 "calponin homology domain protein [Entamoeba histolytica HM-1:IMSS]" 99.31 619 99.30 100.00 1.43e-94 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 'Entamoeba Histolytica' 5759 Eukaryota . Entamoeba Histolytica 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 . na stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '25mM NaPi, 150 mM NaCl, pH 6.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'assignment and data analysis' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_DANGLE _Saveframe_category software _Name DANGLE _Version 1.1 _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.7 internal indirect . . . 0.25144953 water H 1 protons ppm 4.70 internal direct . . . 1.00000000 water N 15 protons ppm 4.7 internal indirect . . . 0.10132912 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin targetedAcquisition file /Users/goran/Desktop/EF/TA/TAassignment.ta' loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'alfa-actinin from parasite Entamoeba histolytica' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER C C 178.900 . 1 2 2 2 SER CA C 57.200 . 1 3 3 3 SER H H 7.600 . 1 4 3 3 SER C C 174.700 . 1 5 3 3 SER CA C 54.500 . 1 6 3 3 SER CB C 63.800 . 1 7 3 3 SER N N 121.400 . 1 8 4 4 SER H H 8.245 0.002 1 9 4 4 SER HA H 4.352 0.006 1 10 4 4 SER HB3 H 3.806 0.003 1 11 4 4 SER C C 175.000 . 1 12 4 4 SER CA C 58.739 0.023 1 13 4 4 SER CB C 63.735 0.082 1 14 4 4 SER N N 118.232 0.003 1 15 5 5 GLY H H 8.282 0.003 1 16 5 5 GLY HA3 H 3.882 0.006 1 17 5 5 GLY C C 175.900 . 1 18 5 5 GLY CA C 45.178 0.053 1 19 5 5 GLY N N 111.015 0.018 1 20 6 6 VAL H H 7.829 0.002 1 21 6 6 VAL HA H 4.336 0.005 1 22 6 6 VAL HB H 1.991 0.004 1 23 6 6 VAL HG1 H 0.853 0.004 2 24 6 6 VAL HG2 H 0.986 0.006 2 25 6 6 VAL CA C 61.360 0.044 1 26 6 6 VAL CB C 33.324 0.027 1 27 6 6 VAL CG1 C 20.962 0.037 2 28 6 6 VAL CG2 C 22.230 0.092 2 29 6 6 VAL N N 119.582 0.006 1 30 7 7 THR H H 8.366 0.004 1 31 7 7 THR HA H 4.319 0.005 1 32 7 7 THR HB H 4.653 0.001 1 33 7 7 THR HG2 H 1.236 0.002 1 34 7 7 THR CA C 61.162 0.077 1 35 7 7 THR CB C 71.098 0.03 1 36 7 7 THR CG2 C 21.793 0.02 1 37 7 7 THR N N 118.152 0.008 1 38 8 8 ALA H H 8.796 0.005 1 39 8 8 ALA HA H 4.013 0.002 1 40 8 8 ALA HB H 1.376 0.002 1 41 8 8 ALA CA C 55.321 0.064 1 42 8 8 ALA CB C 17.954 0.047 1 43 8 8 ALA N N 124.443 0.013 1 44 9 9 GLU H H 8.646 0.003 1 45 9 9 GLU HA H 3.922 0.004 1 46 9 9 GLU HB2 H 1.852 0.006 2 47 9 9 GLU HB3 H 1.957 0.007 2 48 9 9 GLU HG2 H 2.310 . 2 49 9 9 GLU HG3 H 2.174 . 2 50 9 9 GLU C C 179.280 . 1 51 9 9 GLU CA C 60.093 . 1 52 9 9 GLU CB C 28.933 0.015 1 53 9 9 GLU N N 118.606 0.012 1 54 10 10 GLN H H 7.685 0.002 1 55 10 10 GLN HA H 3.693 0.005 1 56 10 10 GLN HB2 H 2.043 0.007 2 57 10 10 GLN HB3 H 1.455 0.01 2 58 10 10 GLN HG2 H 1.983 0.002 2 59 10 10 GLN HG3 H 2.067 0.004 2 60 10 10 GLN C C 177.800 . 1 61 10 10 GLN CA C 58.328 0.026 1 62 10 10 GLN CB C 28.672 0.032 1 63 10 10 GLN CG C 34.636 0.011 1 64 10 10 GLN N N 121.225 0.106 1 65 11 11 MET H H 8.346 0.004 1 66 11 11 MET HA H 4.312 0.004 1 67 11 11 MET HB2 H 2.181 0.002 2 68 11 11 MET HB3 H 2.181 0.002 2 69 11 11 MET HG2 H 2.639 0.011 2 70 11 11 MET HG3 H 2.665 0.011 2 71 11 11 MET HE H 2.116 0.003 1 72 11 11 MET C C 178.800 . 1 73 11 11 MET CA C 57.764 0.048 1 74 11 11 MET CB C 30.911 0.053 1 75 11 11 MET CG C 32.505 0.115 1 76 11 11 MET CE C 16.812 0.019 1 77 11 11 MET N N 118.608 0.007 1 78 12 12 GLN H H 7.737 0.001 1 79 12 12 GLN HA H 4.054 0.003 1 80 12 12 GLN HB2 H 2.106 0.004 2 81 12 12 GLN HB3 H 2.102 0.001 2 82 12 12 GLN HG2 H 2.379 0.003 2 83 12 12 GLN HG3 H 2.379 0.003 2 84 12 12 GLN C C 178.500 . 1 85 12 12 GLN CA C 58.776 0.026 1 86 12 12 GLN CB C 28.168 0.018 1 87 12 12 GLN CG C 33.793 0.009 1 88 12 12 GLN N N 118.886 0.009 1 89 13 13 GLU H H 7.614 0.002 1 90 13 13 GLU HA H 4.057 0.004 1 91 13 13 GLU HB2 H 1.985 0.002 2 92 13 13 GLU HB3 H 1.984 0.0 2 93 13 13 GLU HG2 H 2.327 0.003 2 94 13 13 GLU HG3 H 2.160 0.004 2 95 13 13 GLU C C 180.130 . 1 96 13 13 GLU CA C 59.477 0.028 1 97 13 13 GLU CB C 29.118 0.007 1 98 13 13 GLU CG C 36.061 0.002 1 99 13 13 GLU N N 121.503 0.006 1 100 14 14 PHE H H 8.661 0.002 1 101 14 14 PHE HA H 5.120 0.01 1 102 14 14 PHE HB2 H 3.540 0.01 2 103 14 14 PHE HB3 H 3.415 0.004 2 104 14 14 PHE HD1 H 7.291 0.01 3 105 14 14 PHE HD2 H 7.291 0.01 3 106 14 14 PHE HE1 H 7.114 0.007 3 107 14 14 PHE HE2 H 7.114 0.007 3 108 14 14 PHE HZ H 6.931 0.006 1 109 14 14 PHE C C 178.400 . 1 110 14 14 PHE CA C 57.878 0.09 1 111 14 14 PHE CB C 37.830 0.024 1 112 14 14 PHE CD1 C 130.816 0.031 3 113 14 14 PHE CD2 C 130.816 0.031 3 114 14 14 PHE CE1 C 131.781 0.04 3 115 14 14 PHE CE2 C 131.781 0.04 3 116 14 14 PHE N N 119.656 0.01 1 117 15 15 LYS H H 8.620 0.001 1 118 15 15 LYS HA H 4.030 0.006 1 119 15 15 LYS HB2 H 1.960 0.004 2 120 15 15 LYS HB3 H 1.738 0.009 2 121 15 15 LYS HG2 H 1.185 0.009 2 122 15 15 LYS HG3 H 1.207 0.013 2 123 15 15 LYS HD2 H 0.730 0.003 2 124 15 15 LYS HD3 H 1.386 0.011 2 125 15 15 LYS HE3 H 2.614 0.003 1 126 15 15 LYS C C 177.600 . 1 127 15 15 LYS CA C 59.095 0.056 1 128 15 15 LYS CB C 32.008 0.03 1 129 15 15 LYS CG C 24.639 0.018 1 130 15 15 LYS CD C 27.760 0.071 1 131 15 15 LYS CE C 41.784 0.031 1 132 15 15 LYS N N 121.752 0.015 1 133 16 16 GLN H H 7.994 0.002 1 134 16 16 GLN HA H 4.132 0.002 1 135 16 16 GLN HB2 H 2.169 0.005 2 136 16 16 GLN HB3 H 2.238 0.003 2 137 16 16 GLN HG2 H 2.398 0.0 2 138 16 16 GLN HG3 H 2.540 0.002 2 139 16 16 GLN C C 179.570 . 1 140 16 16 GLN CA C 59.172 0.001 1 141 16 16 GLN CB C 28.548 0.016 1 142 16 16 GLN CG C 34.292 0.001 1 143 16 16 GLN N N 117.648 0.006 1 144 17 17 SER H H 8.238 0.003 1 145 17 17 SER HA H 4.353 0.01 1 146 17 17 SER HB3 H 4.211 0.005 1 147 17 17 SER C C 175.100 . 1 148 17 17 SER CA C 61.404 0.066 1 149 17 17 SER CB C 62.851 0.049 1 150 17 17 SER N N 115.990 0.008 1 151 18 18 PHE H H 8.605 0.002 1 152 18 18 PHE HA H 3.626 0.003 1 153 18 18 PHE HB2 H 3.179 0.006 2 154 18 18 PHE HB3 H 2.955 0.007 2 155 18 18 PHE HD1 H 7.087 0.012 3 156 18 18 PHE HD2 H 7.087 0.012 3 157 18 18 PHE HE1 H 7.255 0.005 3 158 18 18 PHE HE2 H 7.255 0.005 3 159 18 18 PHE HZ H 6.536 0.001 1 160 18 18 PHE C C 177.400 . 1 161 18 18 PHE CA C 62.408 0.037 1 162 18 18 PHE CB C 40.164 0.029 1 163 18 18 PHE N N 124.236 0.012 1 164 19 19 ASP H H 8.539 0.002 1 165 19 19 ASP HA H 4.297 0.003 1 166 19 19 ASP HB2 H 2.582 0.001 2 167 19 19 ASP HB3 H 2.741 0.001 2 168 19 19 ASP C C 178.900 . 1 169 19 19 ASP CA C 57.151 0.023 1 170 19 19 ASP CB C 40.100 . 1 171 19 19 ASP N N 116.393 0.018 1 172 20 20 ALA H H 7.600 0.003 1 173 20 20 ALA HA H 3.865 0.001 1 174 20 20 ALA HB H 1.187 0.008 1 175 20 20 ALA C C 179.350 . 1 176 20 20 ALA CA C 54.443 0.045 1 177 20 20 ALA CB C 17.830 0.019 1 178 20 20 ALA N N 121.291 0.007 1 179 21 21 PHE H H 7.308 0.003 1 180 21 21 PHE HA H 4.287 0.004 1 181 21 21 PHE HB2 H 3.196 0.005 2 182 21 21 PHE HB3 H 2.455 0.007 2 183 21 21 PHE HD1 H 7.503 0.008 3 184 21 21 PHE HD2 H 7.503 0.008 3 185 21 21 PHE HE1 H 7.293 0.001 3 186 21 21 PHE HE2 H 7.293 0.001 3 187 21 21 PHE C C 175.000 . 1 188 21 21 PHE CA C 59.469 0.038 1 189 21 21 PHE CB C 39.508 0.037 1 190 21 21 PHE N N 114.007 0.011 1 191 22 22 ASP H H 7.356 0.002 1 192 22 22 ASP HA H 4.402 0.003 1 193 22 22 ASP HB2 H 1.895 0.006 2 194 22 22 ASP HB3 H 2.713 0.003 2 195 22 22 ASP C C 177.500 . 1 196 22 22 ASP CA C 52.146 0.072 1 197 22 22 ASP CB C 38.170 0.009 1 198 22 22 ASP N N 122.514 0.012 1 199 23 23 GLY H H 7.578 0.004 1 200 23 23 GLY HA2 H 3.762 0.002 2 201 23 23 GLY HA3 H 3.574 0.005 2 202 23 23 GLY C C 174.300 . 1 203 23 23 GLY CA C 47.327 0.036 1 204 23 23 GLY N N 111.760 0.011 1 205 24 24 ASN H H 7.506 0.002 1 206 24 24 ASN HA H 4.578 0.001 1 207 24 24 ASN HB2 H 2.656 0.002 2 208 24 24 ASN HB3 H 3.146 0.003 2 209 24 24 ASN C C 175.100 . 1 210 24 24 ASN CA C 50.900 0.067 1 211 24 24 ASN CB C 36.737 0.01 1 212 24 24 ASN N N 113.459 0.018 1 213 25 25 HIS H H 7.567 0.001 1 214 25 25 HIS HA H 4.194 0.004 1 215 25 25 HIS HB2 H 3.257 0.002 1 216 25 25 HIS C C 174.100 . 1 217 25 25 HIS CA C 56.193 0.091 1 218 25 25 HIS CB C 26.312 0.024 1 219 25 25 HIS N N 115.226 0.01 1 220 26 26 ASP H H 8.209 0.002 1 221 26 26 ASP HA H 4.650 0.003 1 222 26 26 ASP HB2 H 3.000 0.002 2 223 26 26 ASP HB3 H 2.294 0.002 2 224 26 26 ASP CA C 53.145 0.071 1 225 26 26 ASP CB C 40.831 0.021 1 226 26 26 ASP N N 118.449 0.012 1 227 27 27 GLY H H 10.418 0.001 1 228 27 27 GLY HA2 H 3.640 0.003 2 229 27 27 GLY HA3 H 4.167 0.003 2 230 27 27 GLY C C 172.600 . 1 231 27 27 GLY CA C 45.746 0.052 1 232 27 27 GLY N N 113.412 0.002 1 233 28 28 ILE H H 7.656 0.002 1 234 28 28 ILE HA H 4.773 0.004 1 235 28 28 ILE HB H 1.474 0.009 1 236 28 28 ILE HG12 H 1.313 0.004 2 237 28 28 ILE HG13 H 0.868 0.005 2 238 28 28 ILE HG2 H 0.675 0.005 1 239 28 28 ILE HD1 H 0.660 0.006 1 240 28 28 ILE C C 175.500 . 1 241 28 28 ILE CA C 58.674 0.052 1 242 28 28 ILE CB C 42.992 0.017 1 243 28 28 ILE CG1 C 26.830 0.053 1 244 28 28 ILE CG2 C 18.145 0.029 1 245 28 28 ILE CD1 C 12.966 0.022 1 246 28 28 ILE N N 117.354 0.006 1 247 29 29 LEU H H 8.920 0.002 1 248 29 29 LEU HA H 5.405 0.005 1 249 29 29 LEU HB2 H 1.030 0.004 2 250 29 29 LEU HB3 H 1.846 0.008 2 251 29 29 LEU HG H 0.980 0.005 1 252 29 29 LEU HD1 H 0.151 0.007 2 253 29 29 LEU HD2 H 0.617 0.007 2 254 29 29 LEU C C 176.000 . 1 255 29 29 LEU CA C 52.435 0.07 1 256 29 29 LEU CB C 41.776 0.039 1 257 29 29 LEU CG C 25.806 0.063 1 258 29 29 LEU CD1 C 22.387 0.047 2 259 29 29 LEU CD2 C 27.930 0.086 2 260 29 29 LEU N N 126.371 0.012 1 261 30 30 ASP H H 9.230 0.002 1 262 30 30 ASP HA H 4.658 0.003 1 263 30 30 ASP HB2 H 3.221 0.005 2 264 30 30 ASP HB3 H 2.574 0.001 2 265 30 30 ASP C C 174.700 . 1 266 30 30 ASP CA C 52.633 0.039 1 267 30 30 ASP CB C 40.606 0.017 1 268 30 30 ASP N N 125.973 0.012 1 269 31 31 LYS H H 8.140 0.003 1 270 31 31 LYS HA H 3.583 0.007 1 271 31 31 LYS HB2 H 1.206 0.005 2 272 31 31 LYS HB3 H 1.552 0.005 2 273 31 31 LYS HG2 H 0.379 0.001 2 274 31 31 LYS HG3 H 1.134 0.007 2 275 31 31 LYS HD2 H 1.355 0.002 2 276 31 31 LYS HD3 H 1.118 0.005 2 277 31 31 LYS HE2 H 2.719 0.001 2 278 31 31 LYS HE3 H 2.401 0.003 2 279 31 31 LYS C C 180.090 . 1 280 31 31 LYS CA C 60.769 0.028 1 281 31 31 LYS CB C 33.070 0.01 1 282 31 31 LYS CG C 26.728 0.023 1 283 31 31 LYS CD C 29.689 0.023 1 284 31 31 LYS CE C 42.200 0.018 1 285 31 31 LYS N N 116.128 0.005 1 286 32 32 LEU H H 8.005 0.002 1 287 32 32 LEU HA H 4.126 0.006 1 288 32 32 LEU HB2 H 1.827 0.005 2 289 32 32 LEU HB3 H 1.555 0.004 2 290 32 32 LEU HG H 1.571 0.007 1 291 32 32 LEU HD1 H 0.831 0.003 2 292 32 32 LEU HD2 H 0.758 0.003 2 293 32 32 LEU C C 177.500 . 1 294 32 32 LEU CA C 57.668 0.021 1 295 32 32 LEU CB C 41.405 0.013 1 296 32 32 LEU CG C 27.428 0.022 1 297 32 32 LEU CD1 C 24.680 0.036 2 298 32 32 LEU CD2 C 23.478 0.033 2 299 32 32 LEU N N 120.781 0.017 1 300 33 33 GLU H H 8.790 0.002 1 301 33 33 GLU HA H 4.113 0.002 1 302 33 33 GLU HB2 H 2.204 0.007 2 303 33 33 GLU HB3 H 2.209 0.003 2 304 33 33 GLU HG2 H 2.815 0.005 2 305 33 33 GLU HG3 H 2.340 0.004 2 306 33 33 GLU CA C 59.037 0.036 1 307 33 33 GLU CB C 31.189 0.022 1 308 33 33 GLU CG C 36.313 0.001 1 309 33 33 GLU N N 124.356 0.006 1 310 34 34 PHE H H 9.487 0.003 1 311 34 34 PHE HA H 4.300 0.005 1 312 34 34 PHE HB2 H 3.058 0.004 2 313 34 34 PHE HB3 H 3.420 0.008 2 314 34 34 PHE HD1 H 7.553 0.005 3 315 34 34 PHE HD2 H 7.553 0.005 3 316 34 34 PHE HE1 H 6.986 0.004 3 317 34 34 PHE HE2 H 6.986 0.004 3 318 34 34 PHE HZ H 6.416 0.006 1 319 34 34 PHE C C 176.500 . 1 320 34 34 PHE CA C 59.766 0.045 1 321 34 34 PHE CB C 36.975 0.033 1 322 34 34 PHE CD1 C 132.221 0.062 3 323 34 34 PHE CD2 C 132.221 0.062 3 324 34 34 PHE N N 118.327 0.008 1 325 35 35 ARG H H 7.099 0.002 1 326 35 35 ARG HA H 3.118 0.008 1 327 35 35 ARG HB2 H 1.361 0.005 2 328 35 35 ARG HB3 H 1.606 0.004 2 329 35 35 ARG HG2 H 1.110 0.004 2 330 35 35 ARG HG3 H 0.108 0.002 2 331 35 35 ARG HD2 H 2.579 0.001 2 332 35 35 ARG HD3 H 2.442 0.002 2 333 35 35 ARG C C 178.700 . 1 334 35 35 ARG CA C 59.739 0.049 1 335 35 35 ARG CB C 29.600 0.063 1 336 35 35 ARG CG C 27.536 0.027 1 337 35 35 ARG CD C 43.033 0.015 1 338 35 35 ARG N N 121.806 0.008 1 339 36 36 SER H H 7.690 0.002 1 340 36 36 SER HA H 3.957 0.002 1 341 36 36 SER HB2 H 4.040 0.003 2 342 36 36 SER HB3 H 4.095 0.001 2 343 36 36 SER CA C 61.673 0.056 1 344 36 36 SER CB C 62.650 0.056 1 345 36 36 SER N N 115.789 0.013 1 346 37 37 CYS H H 7.528 0.002 1 347 37 37 CYS HA H 2.067 0.01 1 348 37 37 CYS HB2 H 2.081 0.005 2 349 37 37 CYS HB3 H 2.772 0.006 2 350 37 37 CYS CA C 61.148 0.029 1 351 37 37 CYS CB C 26.027 0.032 1 352 37 37 CYS N N 123.683 0.007 1 353 38 38 LEU H H 7.901 0.003 1 354 38 38 LEU HA H 3.701 0.004 1 355 38 38 LEU HB2 H 1.408 0.007 2 356 38 38 LEU HB3 H 1.057 0.009 2 357 38 38 LEU HG H 1.015 0.008 1 358 38 38 LEU HD1 H 0.442 0.005 2 359 38 38 LEU HD2 H 0.541 0.007 2 360 38 38 LEU C C 180.320 . 1 361 38 38 LEU CA C 58.198 0.014 1 362 38 38 LEU CB C 41.143 0.051 1 363 38 38 LEU CG C 26.393 0.056 1 364 38 38 LEU CD1 C 25.817 0.06 2 365 38 38 LEU CD2 C 22.739 0.038 2 366 38 38 LEU N N 117.642 0.014 1 367 39 39 SER H H 8.344 0.003 1 368 39 39 SER HA H 4.118 0.004 1 369 39 39 SER HB2 H 3.754 0.005 2 370 39 39 SER HB3 H 3.698 0.004 2 371 39 39 SER C C 178.300 . 1 372 39 39 SER CA C 61.488 0.028 1 373 39 39 SER CB C 62.551 0.061 1 374 39 39 SER N N 115.268 0.011 1 375 40 40 SER H H 7.900 0.003 1 376 40 40 SER HA H 4.253 0.001 1 377 40 40 SER HB3 H 4.088 0.003 1 378 40 40 SER C C 175.800 . 1 379 40 40 SER CA C 61.687 0.067 1 380 40 40 SER CB C 63.050 0.111 1 381 40 40 SER N N 119.842 0.006 1 382 41 41 MET H H 7.364 0.003 1 383 41 41 MET HA H 4.427 0.002 1 384 41 41 MET HB2 H 1.899 0.001 2 385 41 41 MET HB3 H 2.217 0.005 2 386 41 41 MET HG2 H 2.561 0.003 2 387 41 41 MET HG3 H 2.731 0.003 2 388 41 41 MET HE H 2.141 0.004 1 389 41 41 MET C C 176.200 . 1 390 41 41 MET CA C 56.154 0.043 1 391 41 41 MET CB C 34.320 0.02 1 392 41 41 MET CG C 32.842 0.018 1 393 41 41 MET CE C 17.864 0.036 1 394 41 41 MET N N 117.799 0.009 1 395 42 42 GLY H H 7.741 0.002 1 396 42 42 GLY HA2 H 4.011 0.001 2 397 42 42 GLY HA3 H 3.934 0.001 2 398 42 42 GLY C C 175.100 . 1 399 42 42 GLY CA C 46.107 . 1 400 42 42 GLY N N 107.942 0.01 1 401 43 43 LEU H H 7.721 0.001 1 402 43 43 LEU HA H 4.192 0.002 1 403 43 43 LEU HB2 H 1.520 0.014 2 404 43 43 LEU HB3 H 1.575 0.004 2 405 43 43 LEU HG H 1.476 0.002 1 406 43 43 LEU HD1 H 0.792 0.003 2 407 43 43 LEU HD2 H 0.938 0.008 2 408 43 43 LEU C C 176.200 . 1 409 43 43 LEU CA C 55.772 0.071 1 410 43 43 LEU CB C 43.192 0.051 1 411 43 43 LEU CG C 27.502 0.022 1 412 43 43 LEU CD1 C 22.885 0.031 2 413 43 43 LEU CD2 C 25.908 0.059 2 414 43 43 LEU N N 118.548 0.008 1 415 44 44 ILE H H 7.024 0.011 1 416 44 44 ILE HA H 4.327 0.005 1 417 44 44 ILE HB H 1.734 0.01 1 418 44 44 ILE HG12 H 1.107 0.007 2 419 44 44 ILE HG13 H 0.632 0.008 2 420 44 44 ILE HG2 H 0.669 0.007 1 421 44 44 ILE HD1 H 0.628 0.005 1 422 44 44 ILE C C 174.200 . 1 423 44 44 ILE CA C 58.969 0.049 1 424 44 44 ILE CB C 41.218 0.072 1 425 44 44 ILE CG1 C 25.766 0.029 1 426 44 44 ILE CG2 C 18.053 0.064 1 427 44 44 ILE CD1 C 14.251 0.068 1 428 44 44 ILE N N 112.479 0.014 1 429 45 45 ASP H H 8.424 0.003 1 430 45 45 ASP HA H 4.513 0.0 1 431 45 45 ASP HB2 H 2.472 0.001 2 432 45 45 ASP HB3 H 2.630 0.001 2 433 45 45 ASP C C 176.000 . 1 434 45 45 ASP CA C 54.284 . 1 435 45 45 ASP CB C 41.201 0.015 1 436 45 45 ASP N N 123.389 0.015 1 437 46 46 ILE H H 7.972 0.002 1 438 46 46 ILE HA H 3.875 0.007 1 439 46 46 ILE HB H 1.645 0.005 1 440 46 46 ILE HG12 H 1.292 0.009 2 441 46 46 ILE HG13 H 0.995 0.006 2 442 46 46 ILE HG2 H 0.625 0.004 1 443 46 46 ILE HD1 H 0.714 0.009 1 444 46 46 ILE C C 175.500 . 1 445 46 46 ILE CA C 61.644 0.023 1 446 46 46 ILE CB C 38.912 0.013 1 447 46 46 ILE CG1 C 27.495 0.045 1 448 46 46 ILE CG2 C 17.488 0.041 1 449 46 46 ILE CD1 C 13.425 0.045 1 450 46 46 ILE N N 121.098 0.013 1 451 47 47 ASP H H 8.138 0.002 1 452 47 47 ASP HA H 4.530 0.002 1 453 47 47 ASP HB2 H 2.557 0.0 2 454 47 47 ASP HB3 H 2.472 0.0 2 455 47 47 ASP C C 176.000 . 1 456 47 47 ASP CA C 53.801 . 1 457 47 47 ASP CB C 41.216 . 1 458 47 47 ASP N N 123.479 0.007 1 459 48 48 PHE H H 8.174 0.003 1 460 48 48 PHE HA H 4.534 0.004 1 461 48 48 PHE HB2 H 3.080 0.003 2 462 48 48 PHE HB3 H 2.938 0.002 2 463 48 48 PHE HD1 H 7.133 0.002 3 464 48 48 PHE HD2 H 7.133 0.002 3 465 48 48 PHE HE1 H 7.214 0.003 3 466 48 48 PHE HE2 H 7.214 0.003 3 467 48 48 PHE C C 176.400 . 1 468 48 48 PHE CA C 58.067 0.057 1 469 48 48 PHE CB C 39.188 0.015 1 470 48 48 PHE N N 122.260 0.014 1 471 49 49 THR H H 8.251 0.004 1 472 49 49 THR HA H 4.188 . 1 473 49 49 THR HB H 4.172 0.004 1 474 49 49 THR HG2 H 1.088 0.001 1 475 49 49 THR C C 175.500 . 1 476 49 49 THR CA C 62.578 0.066 1 477 49 49 THR CB C 69.866 0.036 1 478 49 49 THR CG2 C 21.407 0.036 1 479 49 49 THR N N 115.040 0.008 1 480 50 50 GLY H H 7.848 0.003 1 481 50 50 GLY HA2 H 3.767 0.006 2 482 50 50 GLY HA3 H 3.930 0.001 2 483 50 50 GLY CA C 45.502 0.043 1 484 50 50 GLY N N 111.084 0.009 1 485 51 51 GLY H H 8.053 0.002 1 486 51 51 GLY HA3 H 3.911 0.002 1 487 51 51 GLY CA C 45.027 0.059 1 488 51 51 GLY N N 109.185 0.01 1 489 52 52 GLU H H 8.283 0.003 1 490 52 52 GLU HA H 4.180 0.001 1 491 52 52 GLU HB2 H 1.853 0.004 2 492 52 52 GLU HB3 H 2.004 0.008 2 493 52 52 GLU HG2 H 2.212 0.003 2 494 52 52 GLU HG3 H 2.164 0.004 2 495 52 52 GLU C C 176.300 . 1 496 52 52 GLU CA C 56.886 . 1 497 52 52 GLU CB C 30.180 0.019 1 498 52 52 GLU CG C 36.157 0.002 1 499 52 52 GLU N N 121.293 0.011 1 500 53 53 ASP H H 8.653 0.003 1 501 53 53 ASP HA H 4.619 0.005 1 502 53 53 ASP HB2 H 2.382 0.01 2 503 53 53 ASP HB3 H 2.759 0.005 2 504 53 53 ASP C C 176.200 . 1 505 53 53 ASP CA C 54.205 0.149 1 506 53 53 ASP CB C 41.734 0.019 1 507 53 53 ASP N N 123.950 0.012 1 508 54 54 ALA H H 8.274 0.003 1 509 54 54 ALA HA H 4.090 0.004 1 510 54 54 ALA HB H 1.394 0.006 1 511 54 54 ALA C C 180.530 . 1 512 54 54 ALA CA C 55.025 0.034 1 513 54 54 ALA CB C 18.681 0.027 1 514 54 54 ALA N N 125.053 0.016 1 515 55 55 GLN H H 8.223 0.003 1 516 55 55 GLN HA H 4.059 0.003 1 517 55 55 GLN HB2 H 2.226 0.004 2 518 55 55 GLN HB3 H 2.079 0.019 2 519 55 55 GLN HG3 H 2.368 0.002 1 520 55 55 GLN C C 178.700 . 1 521 55 55 GLN CA C 58.824 0.037 1 522 55 55 GLN CB C 28.216 0.054 1 523 55 55 GLN N N 119.004 0.005 1 524 56 56 TYR H H 8.210 0.003 1 525 56 56 TYR HA H 4.151 0.005 1 526 56 56 TYR HB2 H 3.025 0.005 2 527 56 56 TYR HB3 H 2.819 0.008 2 528 56 56 TYR HD1 H 6.971 0.01 3 529 56 56 TYR HD2 H 6.971 0.01 3 530 56 56 TYR HE1 H 6.492 0.015 3 531 56 56 TYR HE2 H 6.492 0.015 3 532 56 56 TYR C C 176.600 . 1 533 56 56 TYR CA C 60.802 0.032 1 534 56 56 TYR CB C 37.560 0.033 1 535 56 56 TYR CD1 C 133.571 0.025 3 536 56 56 TYR CD2 C 133.571 0.025 3 537 56 56 TYR CE1 C 118.495 0.044 3 538 56 56 TYR CE2 C 118.495 0.044 3 539 56 56 TYR N N 120.546 0.009 1 540 57 57 ASP H H 8.399 0.004 1 541 57 57 ASP HA H 3.835 0.005 1 542 57 57 ASP HB2 H 2.451 0.005 2 543 57 57 ASP HB3 H 2.593 0.003 2 544 57 57 ASP C C 178.100 . 1 545 57 57 ASP CA C 58.013 0.023 1 546 57 57 ASP CB C 40.070 0.016 1 547 57 57 ASP N N 119.988 0.025 1 548 58 58 ALA H H 7.311 0.003 1 549 58 58 ALA HA H 4.055 0.001 1 550 58 58 ALA HB H 1.417 0.003 1 551 58 58 ALA C C 180.300 . 1 552 58 58 ALA CA C 55.069 0.069 1 553 58 58 ALA CB C 17.960 0.03 1 554 58 58 ALA N N 120.051 0.013 1 555 59 59 ILE H H 7.491 0.004 1 556 59 59 ILE HA H 3.673 0.005 1 557 59 59 ILE HB H 1.775 0.003 1 558 59 59 ILE HG12 H 1.043 0.002 2 559 59 59 ILE HG13 H 1.831 0.006 2 560 59 59 ILE HG2 H 0.818 0.008 1 561 59 59 ILE HD1 H 0.842 0.005 1 562 59 59 ILE C C 177.900 . 1 563 59 59 ILE CA C 65.433 0.037 1 564 59 59 ILE CB C 38.891 0.02 1 565 59 59 ILE CG1 C 28.501 0.017 1 566 59 59 ILE CG2 C 17.328 0.065 1 567 59 59 ILE CD1 C 14.170 0.04 1 568 59 59 ILE N N 120.713 0.008 1 569 60 60 TYR H H 8.579 0.002 1 570 60 60 TYR HA H 3.616 0.006 1 571 60 60 TYR HB2 H 2.465 0.005 2 572 60 60 TYR HB3 H 2.531 0.004 2 573 60 60 TYR HD1 H 6.985 0.007 3 574 60 60 TYR HD2 H 6.985 0.007 3 575 60 60 TYR HE1 H 6.543 0.021 3 576 60 60 TYR HE2 H 6.543 0.021 3 577 60 60 TYR C C 178.300 . 1 578 60 60 TYR CA C 62.789 0.055 1 579 60 60 TYR CB C 37.908 0.031 1 580 60 60 TYR CD1 C 133.644 0.031 3 581 60 60 TYR CD2 C 133.644 0.031 3 582 60 60 TYR CE1 C 118.647 0.072 3 583 60 60 TYR CE2 C 118.647 0.072 3 584 60 60 TYR N N 120.054 0.005 1 585 61 61 ASN H H 8.423 0.004 1 586 61 61 ASN HA H 4.069 0.004 1 587 61 61 ASN HB2 H 2.653 0.004 2 588 61 61 ASN HB3 H 2.759 0.002 2 589 61 61 ASN C C 177.400 . 1 590 61 61 ASN CA C 56.137 0.069 1 591 61 61 ASN CB C 37.892 0.052 1 592 61 61 ASN N N 118.196 0.009 1 593 62 62 ASN H H 7.842 0.002 1 594 62 62 ASN HA H 4.386 0.001 1 595 62 62 ASN HB2 H 2.911 0.008 2 596 62 62 ASN HB3 H 2.799 0.006 2 597 62 62 ASN CA C 55.792 0.057 1 598 62 62 ASN CB C 38.785 0.025 1 599 62 62 ASN N N 119.601 0.004 1 600 63 63 VAL H H 8.236 0.003 1 601 63 63 VAL HA H 3.578 0.008 1 602 63 63 VAL HB H 1.529 0.004 1 603 63 63 VAL HG1 H 0.469 0.003 2 604 63 63 VAL HG2 H 0.695 0.009 2 605 63 63 VAL CA C 65.435 0.044 1 606 63 63 VAL CB C 31.940 0.024 1 607 63 63 VAL CG1 C 22.499 0.037 2 608 63 63 VAL CG2 C 23.856 0.067 2 609 63 63 VAL N N 119.736 0.004 1 610 64 64 THR H H 7.489 0.002 1 611 64 64 THR HA H 3.741 0.004 1 612 64 64 THR HB H 3.944 0.005 1 613 64 64 THR HG2 H 0.200 0.004 1 614 64 64 THR C C 176.700 . 1 615 64 64 THR CA C 63.553 0.022 1 616 64 64 THR CB C 69.964 0.018 1 617 64 64 THR CG2 C 22.216 0.018 1 618 64 64 THR N N 106.873 0.03 1 619 65 65 LYS H H 7.486 0.002 1 620 65 65 LYS HA H 3.834 0.003 1 621 65 65 LYS HB2 H 1.821 0.002 2 622 65 65 LYS HB3 H 1.861 0.003 2 623 65 65 LYS HG2 H 1.232 0.001 2 624 65 65 LYS HG3 H 1.231 0.003 2 625 65 65 LYS HD2 H 1.517 0.002 2 626 65 65 LYS HD3 H 1.625 0.003 2 627 65 65 LYS HE3 H 2.920 0.001 1 628 65 65 LYS C C 176.900 . 1 629 65 65 LYS CA C 57.080 0.045 1 630 65 65 LYS CB C 30.114 0.019 1 631 65 65 LYS CG C 24.694 0.001 1 632 65 65 LYS CD C 29.059 0.003 1 633 65 65 LYS CE C 42.269 0.026 1 634 65 65 LYS N N 117.048 0.013 1 635 66 66 GLY H H 7.916 0.002 1 636 66 66 GLY HA2 H 3.555 0.001 2 637 66 66 GLY HA3 H 4.164 0.0 2 638 66 66 GLY C C 175.300 . 1 639 66 66 GLY CA C 45.113 0.049 1 640 66 66 GLY N N 105.864 0.006 1 641 67 67 GLU H H 7.497 0.002 1 642 67 67 GLU HA H 4.199 0.006 1 643 67 67 GLU HB2 H 2.060 0.003 2 644 67 67 GLU HB3 H 2.060 0.003 2 645 67 67 GLU HG2 H 2.181 0.001 2 646 67 67 GLU HG3 H 2.399 0.002 2 647 67 67 GLU C C 175.900 . 1 648 67 67 GLU CA C 56.148 0.056 1 649 67 67 GLU CB C 30.096 0.024 1 650 67 67 GLU CG C 36.802 0.01 1 651 67 67 GLU N N 120.432 0.01 1 652 68 68 ASN H H 8.575 0.002 1 653 68 68 ASN HA H 4.684 0.01 1 654 68 68 ASN HB2 H 2.669 0.003 2 655 68 68 ASN HB3 H 2.862 0.002 2 656 68 68 ASN C C 174.600 . 1 657 68 68 ASN CA C 53.020 0.145 1 658 68 68 ASN CB C 37.355 0.057 1 659 68 68 ASN N N 119.053 0.009 1 660 69 69 GLY H H 7.195 0.002 1 661 69 69 GLY HA3 H 4.002 0.005 1 662 69 69 GLY C C 171.800 . 1 663 69 69 GLY CA C 43.903 0.063 1 664 69 69 GLY N N 110.097 0.008 1 665 70 70 VAL H H 9.166 0.01 1 666 70 70 VAL HA H 3.542 0.006 1 667 70 70 VAL HB H 2.098 0.004 1 668 70 70 VAL HG1 H -0.124 0.002 2 669 70 70 VAL HG2 H 0.683 0.004 2 670 70 70 VAL C C 175.200 . 1 671 70 70 VAL CA C 62.807 0.052 1 672 70 70 VAL CB C 32.625 0.013 1 673 70 70 VAL CG1 C 20.323 0.038 2 674 70 70 VAL CG2 C 21.467 0.043 2 675 70 70 VAL N N 121.816 0.006 1 676 71 71 SER H H 8.748 0.003 1 677 71 71 SER HA H 4.719 0.001 1 678 71 71 SER HB2 H 4.004 0.004 2 679 71 71 SER HB3 H 4.308 0.003 2 680 71 71 SER C C 174.700 . 1 681 71 71 SER CA C 56.645 0.082 1 682 71 71 SER CB C 65.072 0.068 1 683 71 71 SER N N 124.469 0.012 1 684 72 72 PHE H H 9.167 0.002 1 685 72 72 PHE HA H 3.637 0.006 1 686 72 72 PHE HB2 H 2.146 0.005 2 687 72 72 PHE HB3 H 2.507 0.002 2 688 72 72 PHE HD1 H 6.531 0.004 3 689 72 72 PHE HD2 H 6.531 0.004 3 690 72 72 PHE HE1 H 7.082 0.005 3 691 72 72 PHE HE2 H 7.082 0.005 3 692 72 72 PHE HZ H 6.478 0.001 1 693 72 72 PHE C C 176.800 . 1 694 72 72 PHE CA C 61.722 0.042 1 695 72 72 PHE CB C 38.009 0.028 1 696 72 72 PHE CD1 C 132.142 . 3 697 72 72 PHE CD2 C 132.142 . 3 698 72 72 PHE CE1 C 131.646 . 3 699 72 72 PHE CE2 C 131.646 . 3 700 72 72 PHE N N 123.011 0.008 1 701 73 73 ASP H H 8.256 0.004 1 702 73 73 ASP HA H 3.941 0.004 1 703 73 73 ASP HB2 H 2.430 0.001 2 704 73 73 ASP HB3 H 2.336 0.001 2 705 73 73 ASP C C 178.900 . 1 706 73 73 ASP CA C 57.564 0.025 1 707 73 73 ASP CB C 40.400 . 1 708 73 73 ASP N N 116.787 0.009 1 709 74 74 ASN H H 7.566 0.003 1 710 74 74 ASN HA H 4.452 0.006 1 711 74 74 ASN HB2 H 2.671 0.004 2 712 74 74 ASN HB3 H 2.582 0.003 2 713 74 74 ASN C C 177.600 . 1 714 74 74 ASN CA C 55.282 0.074 1 715 74 74 ASN CB C 37.071 0.035 1 716 74 74 ASN N N 119.445 0.01 1 717 75 75 TYR H H 8.566 0.002 1 718 75 75 TYR HA H 3.835 0.003 1 719 75 75 TYR HB2 H 3.043 0.006 2 720 75 75 TYR HB3 H 3.337 0.007 2 721 75 75 TYR HD1 H 6.877 0.013 3 722 75 75 TYR HD2 H 6.877 0.013 3 723 75 75 TYR HE1 H 7.224 0.006 3 724 75 75 TYR HE2 H 7.224 0.006 3 725 75 75 TYR C C 176.200 . 1 726 75 75 TYR CA C 62.040 0.022 1 727 75 75 TYR CB C 38.956 0.052 1 728 75 75 TYR CD1 C 132.826 0.005 3 729 75 75 TYR CD2 C 132.826 0.005 3 730 75 75 TYR CE1 C 119.610 0.007 3 731 75 75 TYR CE2 C 119.610 0.007 3 732 75 75 TYR N N 125.730 0.01 1 733 76 76 VAL H H 8.183 0.001 1 734 76 76 VAL HA H 2.514 0.005 1 735 76 76 VAL HB H 1.667 0.007 1 736 76 76 VAL HG1 H 0.232 0.004 2 737 76 76 VAL HG2 H 0.623 0.012 2 738 76 76 VAL C C 177.100 . 1 739 76 76 VAL CA C 66.698 0.05 1 740 76 76 VAL CB C 31.477 0.025 1 741 76 76 VAL CG1 C 23.924 0.056 2 742 76 76 VAL CG2 C 21.394 0.049 2 743 76 76 VAL N N 119.563 0.013 1 744 77 77 GLN H H 7.252 0.004 1 745 77 77 GLN HA H 3.666 0.003 1 746 77 77 GLN HB3 H 2.002 0.001 1 747 77 77 GLN HG3 H 2.310 0.001 1 748 77 77 GLN C C 177.700 . 1 749 77 77 GLN CA C 58.942 0.031 1 750 77 77 GLN CB C 28.026 0.04 1 751 77 77 GLN CG C 33.394 0.008 1 752 77 77 GLN N N 116.604 0.011 1 753 78 78 TYR H H 7.546 0.002 1 754 78 78 TYR HA H 4.089 0.006 1 755 78 78 TYR HB2 H 2.822 0.009 2 756 78 78 TYR HB3 H 3.056 0.007 2 757 78 78 TYR HD1 H 6.843 0.005 3 758 78 78 TYR HD2 H 6.843 0.005 3 759 78 78 TYR HE1 H 6.526 0.004 3 760 78 78 TYR HE2 H 6.526 0.004 3 761 78 78 TYR C C 177.300 . 1 762 78 78 TYR CA C 61.104 0.031 1 763 78 78 TYR CB C 38.676 0.026 1 764 78 78 TYR CD1 C 133.406 0.021 3 765 78 78 TYR CD2 C 133.406 0.021 3 766 78 78 TYR CE1 C 118.071 0.026 3 767 78 78 TYR CE2 C 118.071 0.026 3 768 78 78 TYR N N 119.637 0.009 1 769 79 79 MET H H 8.167 0.002 1 770 79 79 MET HA H 3.733 0.003 1 771 79 79 MET HB2 H 0.952 0.011 2 772 79 79 MET HB3 H 1.114 0.004 2 773 79 79 MET HG2 H 1.498 0.005 2 774 79 79 MET HG3 H 1.682 0.005 2 775 79 79 MET HE H 1.865 0.005 1 776 79 79 MET C C 169.500 . 1 777 79 79 MET CA C 55.881 0.045 1 778 79 79 MET CB C 31.061 0.036 1 779 79 79 MET CG C 32.309 0.082 1 780 79 79 MET CE C 17.843 0.035 1 781 79 79 MET N N 117.108 0.013 1 782 80 80 LYS H H 8.287 0.002 1 783 80 80 LYS HA H 3.958 0.005 1 784 80 80 LYS HB3 H 1.759 0.006 1 785 80 80 LYS HG3 H 1.383 0.003 1 786 80 80 LYS HD3 H 1.574 0.002 1 787 80 80 LYS HE3 H 2.869 0.001 1 788 80 80 LYS C C 178.100 . 1 789 80 80 LYS CA C 58.844 0.014 1 790 80 80 LYS CB C 32.027 0.021 1 791 80 80 LYS CG C 24.644 0.042 1 792 80 80 LYS CD C 29.203 0.032 1 793 80 80 LYS CE C 41.844 0.012 1 794 80 80 LYS N N 120.568 0.077 1 795 81 81 GLU H H 7.466 0.004 1 796 81 81 GLU HA H 3.987 0.002 1 797 81 81 GLU HB2 H 1.932 0.003 2 798 81 81 GLU HB3 H 1.933 0.004 2 799 81 81 GLU HG2 H 2.349 0.005 2 800 81 81 GLU HG3 H 2.112 0.003 2 801 81 81 GLU C C 178.400 . 1 802 81 81 GLU CA C 58.205 0.007 1 803 81 81 GLU CB C 29.297 0.055 1 804 81 81 GLU CG C 36.448 0.022 1 805 81 81 GLU N N 119.434 0.008 1 806 82 82 LYS H H 7.665 0.002 1 807 82 82 LYS HA H 3.944 0.002 1 808 82 82 LYS HB2 H 1.532 0.009 2 809 82 82 LYS HB3 H 1.572 0.012 2 810 82 82 LYS HG2 H 1.066 0.002 2 811 82 82 LYS HG3 H 1.065 0.002 2 812 82 82 LYS HD2 H 1.394 0.004 2 813 82 82 LYS HD3 H 1.430 0.006 2 814 82 82 LYS HE2 H 2.654 0.001 2 815 82 82 LYS HE3 H 2.799 0.002 2 816 82 82 LYS CA C 56.567 0.03 1 817 82 82 LYS CB C 31.055 0.034 1 818 82 82 LYS CG C 23.265 0.012 1 819 82 82 LYS CD C 27.619 0.005 1 820 82 82 LYS CE C 41.910 0.028 1 821 82 82 LYS N N 119.075 0.006 1 822 83 83 ASN H H 7.873 0.002 1 823 83 83 ASN HA H 4.533 0.004 1 824 83 83 ASN HB2 H 2.796 0.001 2 825 83 83 ASN HB3 H 2.731 0.005 2 826 83 83 ASN C C 177.400 . 1 827 83 83 ASN CA C 54.286 0.048 1 828 83 83 ASN CB C 39.094 0.008 1 829 83 83 ASN N N 118.984 0.009 1 830 84 84 ASP H H 7.934 0.003 1 831 84 84 ASP HA H 4.482 0.0 1 832 84 84 ASP HB3 H 2.601 0.003 1 833 84 84 ASP CA C 54.956 . 1 834 84 84 ASP CB C 40.994 0.031 1 835 84 84 ASP N N 121.016 0.017 1 836 85 85 GLU H H 7.866 0.004 1 837 85 85 GLU HA H 4.107 0.001 1 838 85 85 GLU HB2 H 1.941 0.003 2 839 85 85 GLU HB3 H 1.849 0.002 2 840 85 85 GLU HG2 H 2.247 0.004 2 841 85 85 GLU HG3 H 2.132 0.002 2 842 85 85 GLU CA C 56.722 . 1 843 85 85 GLU CB C 30.231 0.031 1 844 85 85 GLU CG C 35.998 0.013 1 845 85 85 GLU N N 120.466 0.011 1 846 86 86 ASN H H 8.025 0.002 1 847 86 86 ASN HA H 4.752 0.012 1 848 86 86 ASN HB2 H 2.440 0.002 2 849 86 86 ASN HB3 H 2.495 0.021 2 850 86 86 ASN CA C 51.239 0.055 1 851 86 86 ASN CB C 38.680 0.056 1 852 86 86 ASN N N 120.117 0.012 1 853 87 87 PRO HA H 4.358 0.005 1 854 87 87 PRO HB2 H 1.967 0.008 2 855 87 87 PRO HB3 H 1.501 0.016 2 856 87 87 PRO HG2 H 1.689 0.008 2 857 87 87 PRO HG3 H 1.669 0.008 2 858 87 87 PRO HD2 H 3.549 0.006 2 859 87 87 PRO HD3 H 3.221 0.022 2 860 87 87 PRO CA C 62.726 0.061 1 861 87 87 PRO CB C 31.865 0.016 1 862 87 87 PRO CG C 27.378 0.021 1 863 87 87 PRO CD C 50.178 0.05 1 864 88 88 SER H H 8.127 0.003 1 865 88 88 SER HB2 H 4.047 0.001 2 866 88 88 SER HB3 H 3.814 0.0 2 867 88 88 SER CA C 56.104 . 1 868 88 88 SER CB C 63.529 0.013 1 869 88 88 SER N N 117.728 0.012 1 870 89 89 PRO HA H 4.118 0.007 1 871 89 89 PRO HB2 H 1.787 0.004 2 872 89 89 PRO HB3 H 2.068 0.005 2 873 89 89 PRO HG2 H 1.994 0.001 2 874 89 89 PRO HG3 H 1.790 0.003 2 875 89 89 PRO HD2 H 3.736 0.011 2 876 89 89 PRO HD3 H 3.756 0.012 2 877 89 89 PRO C C 178.100 . 1 878 89 89 PRO CA C 65.267 0.046 1 879 89 89 PRO CB C 31.768 0.012 1 880 89 89 PRO CG C 27.877 0.011 1 881 89 89 PRO CD C 50.552 0.086 1 882 90 90 GLU H H 8.457 0.003 1 883 90 90 GLU HA H 4.013 0.002 1 884 90 90 GLU HB2 H 1.901 0.002 2 885 90 90 GLU HB3 H 1.902 . 2 886 90 90 GLU HG2 H 2.193 . 2 887 90 90 GLU HG3 H 2.259 . 2 888 90 90 GLU C C 178.500 . 1 889 90 90 GLU CA C 59.204 . 1 890 90 90 GLU CB C 29.188 . 1 891 90 90 GLU N N 118.598 0.01 1 892 91 91 GLN H H 7.823 0.002 1 893 91 91 GLN HA H 4.060 0.007 1 894 91 91 GLN HB2 H 1.956 0.01 2 895 91 91 GLN HB3 H 2.055 0.006 2 896 91 91 GLN HG2 H 2.308 0.001 2 897 91 91 GLN HG3 H 2.215 0.006 2 898 91 91 GLN C C 178.200 . 1 899 91 91 GLN CA C 57.928 0.047 1 900 91 91 GLN CB C 28.938 . 1 901 91 91 GLN N N 120.629 0.008 1 902 92 92 LEU H H 7.962 0.002 1 903 92 92 LEU HA H 3.701 0.015 1 904 92 92 LEU HB2 H 1.080 0.016 2 905 92 92 LEU HB3 H 1.629 0.017 2 906 92 92 LEU HG H 1.440 0.004 1 907 92 92 LEU HD1 H 0.623 0.007 2 908 92 92 LEU HD2 H 0.501 0.019 2 909 92 92 LEU C C 177.700 . 1 910 92 92 LEU CA C 57.184 0.023 1 911 92 92 LEU CB C 41.137 0.045 1 912 92 92 LEU CG C 26.915 0.032 1 913 92 92 LEU CD1 C 25.592 0.097 2 914 92 92 LEU CD2 C 23.254 0.021 2 915 92 92 LEU N N 120.262 0.014 1 916 93 93 ASN H H 8.258 0.002 1 917 93 93 ASN HA H 4.401 0.006 1 918 93 93 ASN HB2 H 2.841 0.023 2 919 93 93 ASN HB3 H 2.805 0.001 2 920 93 93 ASN C C 177.600 . 1 921 93 93 ASN CA C 56.630 0.041 1 922 93 93 ASN CB C 38.732 . 1 923 93 93 ASN N N 117.378 0.011 1 924 94 94 GLU H H 7.732 0.003 1 925 94 94 GLU HA H 4.032 0.003 1 926 94 94 GLU HB2 H 2.029 0.001 1 927 94 94 GLU HB3 H 2.029 0.001 1 928 94 94 GLU HG2 H 2.262 0.005 2 929 94 94 GLU HG3 H 2.183 0.003 2 930 94 94 GLU C C 178.800 . 1 931 94 94 GLU CA C 59.097 . 1 932 94 94 GLU CB C 29.446 0.024 1 933 94 94 GLU CG C 36.003 0.024 1 934 94 94 GLU N N 120.196 0.01 1 935 95 95 ILE H H 7.655 0.002 1 936 95 95 ILE HA H 3.746 0.005 1 937 95 95 ILE HB H 1.592 0.004 1 938 95 95 ILE HG12 H 1.519 0.016 2 939 95 95 ILE HG13 H 0.974 0.003 2 940 95 95 ILE HG2 H 0.640 0.005 1 941 95 95 ILE HD1 H 0.657 0.003 1 942 95 95 ILE C C 178.500 . 1 943 95 95 ILE CA C 64.361 0.083 1 944 95 95 ILE CB C 38.351 0.029 1 945 95 95 ILE CG1 C 28.500 0.063 1 946 95 95 ILE CG2 C 17.333 0.05 1 947 95 95 ILE CD1 C 13.486 0.063 1 948 95 95 ILE N N 120.690 0.004 1 949 96 96 PHE H H 8.372 0.003 1 950 96 96 PHE HA H 4.208 0.006 1 951 96 96 PHE HB2 H 2.871 0.005 2 952 96 96 PHE HB3 H 2.658 0.012 2 953 96 96 PHE HD1 H 6.880 0.015 3 954 96 96 PHE HD2 H 6.880 0.015 3 955 96 96 PHE HE1 H 6.909 0.008 3 956 96 96 PHE HE2 H 6.909 0.008 3 957 96 96 PHE C C 177.500 . 1 958 96 96 PHE CA C 58.841 0.037 1 959 96 96 PHE CB C 37.592 0.079 1 960 96 96 PHE N N 119.593 0.018 1 961 97 97 SER H H 8.066 0.002 1 962 97 97 SER HA H 4.131 0.003 1 963 97 97 SER HB3 H 3.969 0.0 1 964 97 97 SER C C 175.900 . 1 965 97 97 SER CA C 61.348 0.012 1 966 97 97 SER CB C 63.133 0.033 1 967 97 97 SER N N 113.979 0.016 1 968 98 98 THR H H 7.558 0.002 1 969 98 98 THR HA H 4.218 0.006 1 970 98 98 THR HB H 4.270 0.007 1 971 98 98 THR HG2 H 1.182 0.005 1 972 98 98 THR C C 176.000 . 1 973 98 98 THR CA C 64.178 0.058 1 974 98 98 THR CB C 69.359 0.059 1 975 98 98 THR CG2 C 21.519 0.02 1 976 98 98 THR N N 114.590 0.011 1 977 99 99 ILE H H 7.710 0.002 1 978 99 99 ILE HA H 4.022 0.005 1 979 99 99 ILE HB H 1.817 0.008 1 980 99 99 ILE HG12 H 1.400 0.006 2 981 99 99 ILE HG13 H 1.171 0.007 2 982 99 99 ILE HG2 H 0.815 0.006 1 983 99 99 ILE HD1 H 0.638 0.002 1 984 99 99 ILE C C 176.200 . 1 985 99 99 ILE CA C 62.832 0.059 1 986 99 99 ILE CB C 38.723 0.024 1 987 99 99 ILE CG1 C 27.451 0.029 1 988 99 99 ILE CG2 C 17.798 0.033 1 989 99 99 ILE CD1 C 14.099 0.071 1 990 99 99 ILE N N 119.971 0.01 1 991 100 100 ALA H H 8.022 0.002 1 992 100 100 ALA HA H 4.118 0.002 1 993 100 100 ALA HB H 1.108 0.004 1 994 100 100 ALA CA C 52.661 0.039 1 995 100 100 ALA CB C 18.923 0.034 1 996 100 100 ALA N N 124.270 0.014 1 997 101 101 ALA H H 7.453 0.003 1 998 101 101 ALA HA H 4.109 0.003 1 999 101 101 ALA HB H 1.323 0.003 1 1000 101 101 ALA CA C 53.408 0.071 1 1001 101 101 ALA CB C 18.232 0.036 1 1002 101 101 ALA N N 121.274 0.015 1 1003 102 102 GLY H H 8.505 0.003 1 1004 102 102 GLY HA2 H 3.750 0.006 2 1005 102 102 GLY HA3 H 4.015 0.002 2 1006 102 102 GLY C C 174.400 . 1 1007 102 102 GLY CA C 45.494 0.045 1 1008 102 102 GLY N N 108.895 0.014 1 1009 103 103 LYS H H 7.840 0.003 1 1010 103 103 LYS HA H 4.492 0.003 1 1011 103 103 LYS HB2 H 1.876 0.002 2 1012 103 103 LYS HB3 H 1.998 0.006 2 1013 103 103 LYS HG2 H 1.402 0.002 2 1014 103 103 LYS HG3 H 1.487 0.003 2 1015 103 103 LYS HD2 H 1.678 0.002 2 1016 103 103 LYS HD3 H 1.740 0.002 2 1017 103 103 LYS HE2 H 3.013 0.007 2 1018 103 103 LYS HE3 H 3.044 0.008 2 1019 103 103 LYS C C 176.400 . 1 1020 103 103 LYS CA C 55.928 0.051 1 1021 103 103 LYS CB C 33.927 0.031 1 1022 103 103 LYS CG C 24.938 0.035 1 1023 103 103 LYS CD C 29.125 0.054 1 1024 103 103 LYS CE C 41.697 0.031 1 1025 103 103 LYS N N 120.273 0.01 1 1026 104 104 ASP H H 8.533 0.004 1 1027 104 104 ASP HA H 4.499 0.005 1 1028 104 104 ASP HB2 H 2.649 0.002 2 1029 104 104 ASP HB3 H 2.566 0.005 2 1030 104 104 ASP C C 175.300 . 1 1031 104 104 ASP CA C 54.989 0.058 1 1032 104 104 ASP CB C 41.292 0.036 1 1033 104 104 ASP N N 120.706 0.031 1 1034 105 105 SER H H 7.593 0.003 1 1035 105 105 SER HA H 4.798 0.009 1 1036 105 105 SER HB3 H 3.585 0.008 1 1037 105 105 SER C C 174.400 . 1 1038 105 105 SER CA C 57.085 0.085 1 1039 105 105 SER CB C 64.825 0.04 1 1040 105 105 SER N N 111.957 0.008 1 1041 106 106 ILE H H 8.603 0.004 1 1042 106 106 ILE HA H 4.881 0.012 1 1043 106 106 ILE HB H 1.649 0.005 1 1044 106 106 ILE HG12 H 1.481 0.007 2 1045 106 106 ILE HG13 H 1.062 0.003 2 1046 106 106 ILE HG2 H 0.769 0.005 1 1047 106 106 ILE HD1 H 0.507 0.006 1 1048 106 106 ILE CA C 58.828 0.019 1 1049 106 106 ILE CB C 41.368 0.086 1 1050 106 106 ILE CG1 C 27.681 0.06 1 1051 106 106 ILE CG2 C 18.050 0.049 1 1052 106 106 ILE CD1 C 14.007 0.047 1 1053 106 106 ILE N N 117.998 0.031 1 1054 107 107 THR HA H 4.861 0.011 1 1055 107 107 THR HB H 4.714 0.01 1 1056 107 107 THR HG2 H 1.118 0.002 1 1057 107 107 THR CA C 59.889 0.009 1 1058 107 107 THR CB C 72.297 0.028 1 1059 107 107 THR CG2 C 21.685 0.057 1 1060 108 108 GLU H H 9.466 0.001 1 1061 108 108 GLU HA H 3.977 0.002 1 1062 108 108 GLU HB2 H 2.054 0.005 2 1063 108 108 GLU HB3 H 2.144 0.014 2 1064 108 108 GLU HG2 H 2.201 0.012 2 1065 108 108 GLU HG3 H 2.226 0.003 2 1066 108 108 GLU CA C 60.890 0.078 1 1067 108 108 GLU CB C 29.526 0.021 1 1068 108 108 GLU CG C 37.316 . 1 1069 108 108 GLU N N 122.308 0.038 1 1070 109 109 THR H H 8.056 0.002 1 1071 109 109 THR HA H 3.996 0.004 1 1072 109 109 THR HB H 4.000 0.004 1 1073 109 109 THR HG2 H 1.186 0.004 1 1074 109 109 THR CA C 66.447 0.036 1 1075 109 109 THR CB C 68.440 0.028 1 1076 109 109 THR CG2 C 21.941 0.016 1 1077 109 109 THR N N 115.054 0.014 1 1078 110 110 ASP H H 7.724 0.003 1 1079 110 110 ASP HA H 4.239 0.002 1 1080 110 110 ASP HB2 H 3.057 0.022 2 1081 110 110 ASP HB3 H 2.449 0.0 2 1082 110 110 ASP CA C 57.660 . 1 1083 110 110 ASP CB C 41.009 . 1 1084 110 110 ASP N N 122.782 0.022 1 1085 111 111 MET H H 7.838 0.002 1 1086 111 111 MET HA H 3.697 0.012 1 1087 111 111 MET HB2 H 2.219 0.042 2 1088 111 111 MET HB3 H 1.930 0.032 2 1089 111 111 MET HG2 H 2.396 0.02 2 1090 111 111 MET HG3 H 2.708 0.011 2 1091 111 111 MET HE H 1.701 0.003 1 1092 111 111 MET CA C 60.349 0.07 1 1093 111 111 MET CB C 34.330 0.062 1 1094 111 111 MET CG C 33.886 0.075 1 1095 111 111 MET CE C 18.244 0.05 1 1096 111 111 MET N N 118.815 0.018 1 1097 112 112 GLN H H 8.306 0.003 1 1098 112 112 GLN HA H 4.003 0.004 1 1099 112 112 GLN HB2 H 2.199 . 2 1100 112 112 GLN HB3 H 2.050 0.005 2 1101 112 112 GLN HG2 H 2.517 0.01 2 1102 112 112 GLN HG3 H 2.305 0.005 2 1103 112 112 GLN CA C 58.941 0.032 1 1104 112 112 GLN CB C 28.308 . 1 1105 112 112 GLN CG C 33.904 0.04 1 1106 112 112 GLN N N 119.936 0.011 1 1107 113 113 LYS H H 8.372 0.003 1 1108 113 113 LYS HA H 3.978 0.006 1 1109 113 113 LYS HB3 H 1.879 0.005 1 1110 113 113 LYS HG2 H 1.425 0.0 2 1111 113 113 LYS HG3 H 1.613 0.004 2 1112 113 113 LYS HD2 H 1.626 . 2 1113 113 113 LYS HD3 H 1.622 0.004 2 1114 113 113 LYS HE3 H 2.881 0.004 1 1115 113 113 LYS CA C 58.991 . 1 1116 113 113 LYS CB C 32.169 0.021 1 1117 113 113 LYS CG C 25.588 0.003 1 1118 113 113 LYS CD C 29.145 . 1 1119 113 113 LYS CE C 41.863 . 1 1120 113 113 LYS N N 122.060 0.009 1 1121 114 114 ALA H H 7.403 0.003 1 1122 114 114 ALA HA H 4.253 0.003 1 1123 114 114 ALA HB H 1.383 0.004 1 1124 114 114 ALA C C 177.400 . 1 1125 114 114 ALA CA C 52.116 0.073 1 1126 114 114 ALA CB C 19.202 0.017 1 1127 114 114 ALA N N 119.673 0.016 1 1128 115 115 GLY H H 7.735 0.001 1 1129 115 115 GLY HA2 H 3.712 0.001 2 1130 115 115 GLY HA3 H 4.034 0.002 2 1131 115 115 GLY C C 175.300 . 1 1132 115 115 GLY CA C 45.484 0.018 1 1133 115 115 GLY N N 106.120 . 1 1134 116 116 MET H H 7.489 0.002 1 1135 116 116 MET HA H 4.225 0.006 1 1136 116 116 MET HB2 H 2.025 0.006 2 1137 116 116 MET HB3 H 1.559 0.007 2 1138 116 116 MET HG2 H 2.365 0.005 2 1139 116 116 MET HG3 H 2.366 0.005 2 1140 116 116 MET HE H 1.735 0.005 1 1141 116 116 MET C C 175.600 . 1 1142 116 116 MET CA C 56.950 0.017 1 1143 116 116 MET CB C 33.851 0.024 1 1144 116 116 MET CG C 33.267 0.044 1 1145 116 116 MET CE C 17.463 0.042 1 1146 116 116 MET N N 118.811 0.015 1 1147 117 117 SER H H 8.537 0.003 1 1148 117 117 SER HA H 4.374 0.0 1 1149 117 117 SER HB2 H 4.298 0.0 2 1150 117 117 SER HB3 H 3.929 . 2 1151 117 117 SER C C 174.800 . 1 1152 117 117 SER CA C 56.930 . 1 1153 117 117 SER CB C 65.623 . 1 1154 117 117 SER N N 118.393 0.014 1 1155 118 118 ALA H H 8.824 0.009 1 1156 118 118 ALA HA H 3.946 0.001 1 1157 118 118 ALA HB H 1.382 0.006 1 1158 118 118 ALA C C 180.230 . 1 1159 118 118 ALA CA C 55.627 0.018 1 1160 118 118 ALA CB C 17.964 0.066 1 1161 118 118 ALA N N 124.185 0.034 1 1162 119 119 GLU H H 8.747 0.003 1 1163 119 119 GLU HA H 3.954 0.0 1 1164 119 119 GLU HB2 H 1.852 0.006 2 1165 119 119 GLU HB3 H 1.967 0.001 2 1166 119 119 GLU HG2 H 2.327 0.001 2 1167 119 119 GLU HG3 H 2.213 . 2 1168 119 119 GLU C C 179.700 . 1 1169 119 119 GLU CA C 60.016 . 1 1170 119 119 GLU CB C 28.990 0.054 1 1171 119 119 GLU N N 117.484 0.013 1 1172 120 120 GLN H H 7.716 0.003 1 1173 120 120 GLN HA H 3.932 0.011 1 1174 120 120 GLN HB2 H 2.346 0.002 2 1175 120 120 GLN HB3 H 1.745 . 2 1176 120 120 GLN HG2 H 2.134 0.001 2 1177 120 120 GLN HG3 H 2.422 0.004 2 1178 120 120 GLN C C 177.900 . 1 1179 120 120 GLN CA C 59.022 . 1 1180 120 120 GLN CB C 28.870 0.017 1 1181 120 120 GLN CG C 34.764 0.005 1 1182 120 120 GLN N N 121.575 0.011 1 1183 121 121 ILE H H 8.282 0.004 1 1184 121 121 ILE HA H 3.511 0.007 1 1185 121 121 ILE HB H 1.827 0.008 1 1186 121 121 ILE HG12 H 1.031 0.008 2 1187 121 121 ILE HG13 H 1.675 0.013 2 1188 121 121 ILE HG2 H 0.794 0.004 1 1189 121 121 ILE HD1 H 0.638 0.003 1 1190 121 121 ILE CA C 65.948 0.111 1 1191 121 121 ILE CB C 38.026 0.025 1 1192 121 121 ILE CG1 C 29.971 0.115 1 1193 121 121 ILE CG2 C 17.031 0.038 1 1194 121 121 ILE CD1 C 13.567 0.049 1 1195 121 121 ILE N N 120.829 0.016 1 1196 122 122 GLU H H 8.192 0.002 1 1197 122 122 GLU HA H 3.760 0.01 1 1198 122 122 GLU HB2 H 1.977 0.003 1 1199 122 122 GLU HG3 H 2.274 0.004 1 1200 122 122 GLU C C 178.900 . 1 1201 122 122 GLU CA C 59.188 0.016 1 1202 122 122 GLU CB C 28.963 0.035 1 1203 122 122 GLU CG C 36.006 0.004 1 1204 122 122 GLU N N 119.183 0.01 1 1205 123 123 TYR H H 7.637 0.003 1 1206 123 123 TYR HA H 4.010 0.004 1 1207 123 123 TYR HB2 H 3.039 0.005 2 1208 123 123 TYR HB3 H 3.186 0.012 2 1209 123 123 TYR HD1 H 6.850 0.007 3 1210 123 123 TYR HD2 H 6.850 0.007 3 1211 123 123 TYR HE1 H 6.623 0.005 3 1212 123 123 TYR HE2 H 6.623 0.005 3 1213 123 123 TYR C C 177.700 . 1 1214 123 123 TYR CA C 61.797 0.035 1 1215 123 123 TYR CB C 37.919 0.033 1 1216 123 123 TYR CD1 C 133.474 0.003 3 1217 123 123 TYR CD2 C 133.474 0.003 3 1218 123 123 TYR CE1 C 118.629 0.075 3 1219 123 123 TYR CE2 C 118.629 0.075 3 1220 123 123 TYR N N 120.766 0.012 1 1221 124 124 VAL H H 7.976 0.003 1 1222 124 124 VAL HA H 3.139 0.011 1 1223 124 124 VAL HB H 1.975 0.004 1 1224 124 124 VAL HG1 H 1.039 0.007 2 1225 124 124 VAL HG2 H 0.430 0.006 2 1226 124 124 VAL C C 170.900 . 1 1227 124 124 VAL CA C 67.172 0.031 1 1228 124 124 VAL CB C 31.308 0.013 1 1229 124 124 VAL CG1 C 23.834 0.102 2 1230 124 124 VAL CG2 C 21.305 0.035 2 1231 124 124 VAL N N 122.269 0.009 1 1232 125 125 LYS H H 7.967 0.002 1 1233 125 125 LYS HA H 3.189 0.003 1 1234 125 125 LYS HB2 H 1.490 0.007 2 1235 125 125 LYS HB3 H 1.578 0.002 2 1236 125 125 LYS HG2 H 0.921 0.009 2 1237 125 125 LYS HG3 H 1.342 0.002 2 1238 125 125 LYS HD2 H 1.406 0.003 2 1239 125 125 LYS HD3 H 1.470 0.002 2 1240 125 125 LYS HE2 H 2.682 0.001 2 1241 125 125 LYS HE3 H 2.765 0.004 2 1242 125 125 LYS CA C 58.878 0.03 1 1243 125 125 LYS CB C 32.179 0.104 1 1244 125 125 LYS CG C 24.606 0.03 1 1245 125 125 LYS CD C 29.997 0.008 1 1246 125 125 LYS CE C 41.383 0.008 1 1247 125 125 LYS N N 117.140 0.024 1 1248 126 126 ALA H H 7.386 0.004 1 1249 126 126 ALA HA H 4.174 0.004 1 1250 126 126 ALA HB H 1.233 0.002 1 1251 126 126 ALA C C 178.500 . 1 1252 126 126 ALA CA C 52.910 0.083 1 1253 126 126 ALA CB C 19.425 0.026 1 1254 126 126 ALA N N 118.076 0.016 1 1255 127 127 ASN H H 7.276 0.003 1 1256 127 127 ASN HA H 4.647 0.002 1 1257 127 127 ASN HB2 H 2.275 0.002 2 1258 127 127 ASN HB3 H 1.889 0.021 2 1259 127 127 ASN C C 173.900 . 1 1260 127 127 ASN CA C 54.749 0.025 1 1261 127 127 ASN CB C 41.696 0.048 1 1262 127 127 ASN N N 114.608 0.01 1 1263 128 128 LEU H H 7.985 0.003 1 1264 128 128 LEU HA H 4.529 0.003 1 1265 128 128 LEU HB2 H 1.397 0.004 2 1266 128 128 LEU HB3 H 1.482 0.005 2 1267 128 128 LEU HG H 1.263 0.012 1 1268 128 128 LEU HD1 H 0.420 0.008 2 1269 128 128 LEU HD2 H 0.051 0.037 2 1270 128 128 LEU CA C 53.867 0.014 1 1271 128 128 LEU CB C 41.539 0.046 1 1272 128 128 LEU CG C 30.110 0.018 1 1273 128 128 LEU CD1 C 24.196 0.102 2 1274 128 128 LEU CD2 C 23.516 0.102 2 1275 128 128 LEU N N 122.909 0.01 1 1276 129 129 PRO HA H 4.448 0.01 1 1277 129 129 PRO HB2 H 1.866 0.004 2 1278 129 129 PRO HB3 H 2.312 0.008 2 1279 129 129 PRO HG2 H 2.111 0.015 2 1280 129 129 PRO HG3 H 2.071 0.003 2 1281 129 129 PRO HD2 H 3.691 0.003 2 1282 129 129 PRO HD3 H 3.882 0.002 2 1283 129 129 PRO C C 177.500 . 1 1284 129 129 PRO CA C 62.193 0.041 1 1285 129 129 PRO CB C 32.142 0.034 1 1286 129 129 PRO CG C 27.717 0.035 1 1287 129 129 PRO CD C 50.318 0.029 1 1288 130 130 GLN H H 8.493 0.005 1 1289 130 130 GLN HA H 4.110 0.004 1 1290 130 130 GLN HB2 H 1.794 0.002 2 1291 130 130 GLN HB3 H 1.856 0.003 2 1292 130 130 GLN HG2 H 1.955 0.012 2 1293 130 130 GLN HG3 H 2.174 0.005 2 1294 130 130 GLN CA C 56.201 0.036 1 1295 130 130 GLN CB C 30.013 0.024 1 1296 130 130 GLN CG C 34.777 0.032 1 1297 130 130 GLN N N 122.257 0.009 1 1298 131 131 LYS H H 8.180 0.004 1 1299 131 131 LYS HA H 4.181 0.012 1 1300 131 131 LYS HB2 H 1.372 0.003 2 1301 131 131 LYS HB3 H 1.460 0.001 2 1302 131 131 LYS HG2 H 1.089 . 2 1303 131 131 LYS HG3 H 1.207 . 2 1304 131 131 LYS C C 176.400 . 1 1305 131 131 LYS CA C 56.137 . 1 1306 131 131 LYS CB C 35.078 0.119 1 1307 131 131 LYS CG C 24.644 0.027 1 1308 131 131 LYS N N 125.905 0.013 1 1309 132 132 GLY H H 8.071 0.002 1 1310 132 132 GLY N N 123.073 0.025 1 1311 133 133 ASP CA C 54.013 . 1 1312 133 133 ASP CB C 40.622 . 1 1313 134 134 GLY H H 7.729 0.003 1 1314 134 134 GLY HA2 H 3.395 0.01 2 1315 134 134 GLY HA3 H 4.098 0.012 2 1316 134 134 GLY CA C 45.194 0.026 1 1317 134 134 GLY N N 108.689 0.027 1 1318 135 135 TYR HA H 4.723 0.013 1 1319 135 135 TYR HB2 H 2.356 0.013 2 1320 135 135 TYR HB3 H 2.584 0.002 2 1321 135 135 TYR HD1 H 6.894 0.009 3 1322 135 135 TYR HD2 H 6.894 0.009 3 1323 135 135 TYR HE1 H 6.705 0.005 3 1324 135 135 TYR HE2 H 6.705 0.005 3 1325 135 135 TYR C C 175.300 . 1 1326 135 135 TYR CA C 58.138 0.022 1 1327 135 135 TYR CB C 40.943 0.052 1 1328 135 135 TYR CD1 C 133.764 . 3 1329 135 135 TYR CD2 C 133.764 . 3 1330 135 135 TYR CE1 C 118.040 0.036 3 1331 135 135 TYR CE2 C 118.040 0.036 3 1332 136 136 ASP H H 8.737 0.008 1 1333 136 136 ASP HA H 4.547 0.008 1 1334 136 136 ASP HB2 H 2.145 0.009 2 1335 136 136 ASP HB3 H 2.886 0.017 2 1336 136 136 ASP C C 175.100 . 1 1337 136 136 ASP CA C 52.882 0.12 1 1338 136 136 ASP CB C 41.308 0.03 1 1339 136 136 ASP N N 122.768 0.023 1 1340 137 137 TYR H H 7.526 0.003 1 1341 137 137 TYR HA H 4.218 0.003 1 1342 137 137 TYR HB2 H 2.341 0.008 2 1343 137 137 TYR HB3 H 2.781 0.006 2 1344 137 137 TYR HD1 H 6.808 0.005 3 1345 137 137 TYR HD2 H 6.808 0.005 3 1346 137 137 TYR HE1 H 6.642 0.005 3 1347 137 137 TYR HE2 H 6.642 0.005 3 1348 137 137 TYR C C 176.000 . 1 1349 137 137 TYR CA C 58.786 0.021 1 1350 137 137 TYR CB C 38.481 0.043 1 1351 137 137 TYR CD1 C 133.390 0.01 3 1352 137 137 TYR CD2 C 133.390 0.01 3 1353 137 137 TYR CE1 C 118.459 0.045 3 1354 137 137 TYR CE2 C 118.459 0.045 3 1355 137 137 TYR N N 124.052 0.013 1 1356 138 138 ALA H H 7.839 0.003 1 1357 138 138 ALA HA H 3.867 0.006 1 1358 138 138 ALA HB H 1.231 0.006 1 1359 138 138 ALA CA C 54.520 0.019 1 1360 138 138 ALA CB C 18.142 0.054 1 1361 138 138 ALA N N 124.484 0.018 1 1362 139 139 ALA H H 7.632 0.004 1 1363 139 139 ALA HA H 4.070 0.001 1 1364 139 139 ALA HB H 1.259 0.005 1 1365 139 139 ALA CA C 53.304 0.038 1 1366 139 139 ALA CB C 18.856 0.025 1 1367 139 139 ALA N N 119.418 0.011 1 1368 140 140 TRP H H 7.618 0.005 1 1369 140 140 TRP HA H 4.443 0.004 1 1370 140 140 TRP HB2 H 3.161 0.006 2 1371 140 140 TRP HB3 H 3.441 0.011 2 1372 140 140 TRP HD1 H 7.169 0.006 1 1373 140 140 TRP HE3 H 7.463 0.004 1 1374 140 140 TRP HZ2 H 7.387 0.004 1 1375 140 140 TRP HZ3 H 7.031 0.007 1 1376 140 140 TRP HH2 H 7.111 0.006 1 1377 140 140 TRP C C 169.900 . 1 1378 140 140 TRP CA C 58.403 0.038 1 1379 140 140 TRP CB C 30.053 0.028 1 1380 140 140 TRP CZ2 C 114.812 . 1 1381 140 140 TRP CZ3 C 121.844 . 1 1382 140 140 TRP CH2 C 124.551 0.002 1 1383 140 140 TRP N N 119.411 0.005 1 1384 141 141 VAL H H 7.715 0.003 1 1385 141 141 VAL HA H 3.788 0.008 1 1386 141 141 VAL HB H 1.962 0.003 1 1387 141 141 VAL HG1 H 0.866 0.007 2 1388 141 141 VAL HG2 H 0.801 0.004 2 1389 141 141 VAL C C 177.600 . 1 1390 141 141 VAL CA C 62.843 0.007 1 1391 141 141 VAL CB C 32.438 0.015 1 1392 141 141 VAL CG1 C 20.971 0.06 2 1393 141 141 VAL CG2 C 21.215 0.03 2 1394 141 141 VAL N N 119.003 0.011 1 1395 142 142 LYS H H 7.655 0.002 1 1396 142 142 LYS HA H 4.183 0.004 1 1397 142 142 LYS HB2 H 1.647 0.001 2 1398 142 142 LYS HB3 H 1.747 0.014 2 1399 142 142 LYS CA C 56.610 . 1 1400 142 142 LYS CB C 32.952 0.003 1 1401 142 142 LYS N N 123.396 0.02 1 1402 143 143 THR H H 7.904 0.003 1 1403 143 143 THR HA H 4.262 0.002 1 1404 143 143 THR HB H 4.182 0.006 1 1405 143 143 THR HG2 H 1.094 0.003 1 1406 143 143 THR CA C 61.601 0.045 1 1407 143 143 THR CB C 69.843 0.042 1 1408 143 143 THR CG2 C 21.455 0.002 1 1409 143 143 THR N N 114.838 0.019 1 1410 144 144 ASN H H 7.764 0.002 1 1411 144 144 ASN HA H 4.351 0.003 1 1412 144 144 ASN HB2 H 2.552 0.01 2 1413 144 144 ASN HB3 H 2.406 0.013 2 1414 144 144 ASN CA C 54.830 0.068 1 1415 144 144 ASN CB C 40.358 0.044 1 1416 144 144 ASN N N 126.737 0.034 1 stop_ save_