data_19539 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N chemical shifts assignments of streptomyces virginiae VirA acp5b ; _BMRB_accession_number 19539 _BMRB_flat_file_name bmr19539.str _Entry_type original _Submission_date 2013-10-07 _Accession_date 2013-10-07 _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 Davison Jack . . 2 Dorival Jonathan . . 3 Rabeharindranto M Hery . 4 Mazon Hortense . . 5 Chagot Benjamin . . 6 Gruez Arnaud . . 7 Weissman Kira J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 473 "13C chemical shifts" 357 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-02 original author . stop_ _Original_release_date 2014-06-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C, 15N chemical shifts assignments of streptomyces virginiae VirA acp5b' _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 Davison Jack . . 2 Dorival Jonathan . . 3 Rabeharindranto M Hery . 4 Mazon Hortense . . 5 Chagot Benjamin . . 6 Gruez Arnaud . . 7 Weissman Kira J. . 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 . loop_ _Keyword 'acyl carrier protein' 'polyketide synthase' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name acp5b _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label acp5b $acp5b 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_acp5b _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common acp5b _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; GPGSAVAVDPAPVARALREE LARTLYCEPGDIDDEASFNT LGLDSILGVEFVAFVNQTYG LDEKAGILYDHPSLAALSRH VAGRAAPV ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 GLY 4 SER 5 ALA 6 VAL 7 ALA 8 VAL 9 ASP 10 PRO 11 ALA 12 PRO 13 VAL 14 ALA 15 ARG 16 ALA 17 LEU 18 ARG 19 GLU 20 GLU 21 LEU 22 ALA 23 ARG 24 THR 25 LEU 26 TYR 27 CYS 28 GLU 29 PRO 30 GLY 31 ASP 32 ILE 33 ASP 34 ASP 35 GLU 36 ALA 37 SER 38 PHE 39 ASN 40 THR 41 LEU 42 GLY 43 LEU 44 ASP 45 SER 46 ILE 47 LEU 48 GLY 49 VAL 50 GLU 51 PHE 52 VAL 53 ALA 54 PHE 55 VAL 56 ASN 57 GLN 58 THR 59 TYR 60 GLY 61 LEU 62 ASP 63 GLU 64 LYS 65 ALA 66 GLY 67 ILE 68 LEU 69 TYR 70 ASP 71 HIS 72 PRO 73 SER 74 LEU 75 ALA 76 ALA 77 LEU 78 SER 79 ARG 80 HIS 81 VAL 82 ALA 83 GLY 84 ARG 85 ALA 86 ALA 87 PRO 88 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-06-15 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 4CA3 "Solution Structure Of Streptomyces Virginiae Vira Acp5b" 100.00 88 100.00 100.00 9.17e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $acp5b 'Streptomyces virginiae' 1961 Bacteria . Streptomyces virginiae 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 $acp5b 'recombinant technology' . Escherichia coli 'BL21 (DE3)' 'pBG102 (pET27 derivative)' 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 $acp5b 1 mM '[U-99% 13C; U-99% 15N]' EDTA 1 mM 'natural abundance' 'sodium phosphate' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 0.1 . M pH 6 . 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 DSS C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.251449528 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D HNHA' 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 acp5b _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 PRO HA H 4.493 0.003 1 2 2 2 PRO HB2 H 2.013 0.002 2 3 2 2 PRO HB3 H 2.322 0.003 2 4 2 2 PRO HG2 H 2.055 0.011 2 5 2 2 PRO HG3 H 2.055 0.011 2 6 2 2 PRO HD2 H 3.584 0.004 2 7 2 2 PRO HD3 H 3.611 0.005 2 8 2 2 PRO C C 177.549 0.000 1 9 2 2 PRO CA C 63.408 0.074 1 10 2 2 PRO CB C 32.206 0.044 1 11 2 2 PRO CG C 27.110 0.078 1 12 2 2 PRO CD C 49.762 0.044 1 13 3 3 GLY H H 8.669 0.002 1 14 3 3 GLY HA2 H 4.002 0.012 2 15 3 3 GLY HA3 H 4.002 0.012 2 16 3 3 GLY C C 174.225 0.000 1 17 3 3 GLY CA C 45.321 0.055 1 18 3 3 GLY N N 110.107 0.010 1 19 4 4 SER H H 8.164 0.002 1 20 4 4 SER HA H 4.453 0.007 1 21 4 4 SER HB2 H 3.873 0.004 2 22 4 4 SER HB3 H 3.873 0.004 2 23 4 4 SER C C 174.254 0.000 1 24 4 4 SER CA C 58.352 0.105 1 25 4 4 SER CB C 64.014 0.184 1 26 4 4 SER N N 115.648 0.011 1 27 5 5 ALA H H 8.407 0.003 1 28 5 5 ALA HA H 4.375 0.007 1 29 5 5 ALA HB H 1.387 0.003 1 30 5 5 ALA C C 177.572 0.000 1 31 5 5 ALA CA C 52.689 0.141 1 32 5 5 ALA CB C 19.340 0.055 1 33 5 5 ALA N N 126.276 0.053 1 34 6 6 VAL H H 8.075 0.004 1 35 6 6 VAL HA H 4.098 0.009 1 36 6 6 VAL HB H 2.049 0.004 1 37 6 6 VAL HG1 H 0.935 0.001 2 38 6 6 VAL HG2 H 0.935 0.002 2 39 6 6 VAL C C 175.657 0.000 1 40 6 6 VAL CA C 62.003 0.072 1 41 6 6 VAL CB C 32.907 0.071 1 42 6 6 VAL CG1 C 20.946 0.000 1 43 6 6 VAL CG2 C 20.957 0.059 1 44 6 6 VAL N N 119.379 0.017 1 45 7 7 ALA H H 8.345 0.005 1 46 7 7 ALA HA H 4.366 0.006 1 47 7 7 ALA HB H 1.365 0.002 1 48 7 7 ALA C C 177.341 0.000 1 49 7 7 ALA CA C 52.285 0.092 1 50 7 7 ALA CB C 19.503 0.053 1 51 7 7 ALA N N 128.113 0.011 1 52 8 8 VAL H H 8.115 0.003 1 53 8 8 VAL HA H 4.025 0.003 1 54 8 8 VAL HB H 1.978 0.006 1 55 8 8 VAL HG1 H 0.894 0.004 2 56 8 8 VAL HG2 H 0.808 0.005 2 57 8 8 VAL C C 175.061 0.000 1 58 8 8 VAL CA C 61.836 0.058 1 59 8 8 VAL CB C 32.903 0.094 1 60 8 8 VAL CG1 C 20.925 0.091 1 61 8 8 VAL CG2 C 21.319 0.086 1 62 8 8 VAL N N 120.102 0.025 1 63 9 9 ASP H H 8.400 0.003 1 64 9 9 ASP HA H 4.930 0.003 1 65 9 9 ASP HB2 H 2.636 0.011 2 66 9 9 ASP HB3 H 2.839 0.004 2 67 9 9 ASP CA C 50.961 0.039 1 68 9 9 ASP CB C 41.962 0.081 1 69 9 9 ASP N N 126.054 0.020 1 70 10 10 PRO HA H 4.284 0.005 1 71 10 10 PRO HB2 H 1.906 0.003 2 72 10 10 PRO HB3 H 1.993 0.013 2 73 10 10 PRO HG2 H 1.899 0.001 2 74 10 10 PRO HG3 H 2.023 0.008 2 75 10 10 PRO HD2 H 3.994 0.006 2 76 10 10 PRO HD3 H 3.994 0.006 2 77 10 10 PRO C C 177.195 0.000 1 78 10 10 PRO CA C 63.192 0.123 1 79 10 10 PRO CB C 32.212 0.086 1 80 10 10 PRO CG C 26.792 0.068 1 81 10 10 PRO CD C 50.573 0.084 1 82 11 11 ALA H H 8.456 0.007 1 83 11 11 ALA HA H 4.369 0.004 1 84 11 11 ALA HB H 1.524 0.006 1 85 11 11 ALA CA C 56.814 0.126 1 86 11 11 ALA CB C 16.190 0.059 1 87 11 11 ALA N N 124.010 0.033 1 88 12 12 PRO HA H 4.369 0.002 1 89 12 12 PRO HB2 H 1.958 0.006 2 90 12 12 PRO HB3 H 2.406 0.006 2 91 12 12 PRO HG2 H 2.019 0.006 2 92 12 12 PRO HG3 H 2.156 0.006 2 93 12 12 PRO HD2 H 3.600 0.007 2 94 12 12 PRO HD3 H 3.806 0.006 2 95 12 12 PRO C C 179.909 0.000 1 96 12 12 PRO CA C 65.842 0.121 1 97 12 12 PRO CB C 31.343 0.114 1 98 12 12 PRO CG C 28.444 0.113 1 99 12 12 PRO CD C 50.119 0.062 1 100 13 13 VAL H H 7.018 0.003 1 101 13 13 VAL HA H 4.110 0.004 1 102 13 13 VAL HB H 2.129 0.003 1 103 13 13 VAL HG1 H 0.756 0.011 2 104 13 13 VAL HG2 H 0.791 0.006 2 105 13 13 VAL C C 177.226 0.000 1 106 13 13 VAL CA C 64.862 0.080 1 107 13 13 VAL CB C 31.902 0.052 1 108 13 13 VAL CG1 C 21.087 0.004 1 109 13 13 VAL CG2 C 21.697 0.053 1 110 13 13 VAL N N 119.668 0.039 1 111 14 14 ALA H H 8.603 0.005 1 112 14 14 ALA HA H 4.085 0.005 1 113 14 14 ALA HB H 1.464 0.007 1 114 14 14 ALA C C 179.673 0.000 1 115 14 14 ALA CA C 55.863 0.073 1 116 14 14 ALA CB C 17.661 0.104 1 117 14 14 ALA N N 122.235 0.043 1 118 15 15 ARG H H 8.030 0.005 1 119 15 15 ARG HA H 4.073 0.006 1 120 15 15 ARG HB2 H 1.912 0.001 2 121 15 15 ARG HB3 H 1.940 0.006 2 122 15 15 ARG HG2 H 1.614 0.006 2 123 15 15 ARG HG3 H 1.758 0.010 2 124 15 15 ARG HD2 H 3.237 0.010 2 125 15 15 ARG HD3 H 3.237 0.010 2 126 15 15 ARG HE H 7.465 0.000 1 127 15 15 ARG C C 178.176 0.000 1 128 15 15 ARG CA C 59.807 0.073 1 129 15 15 ARG CB C 30.134 0.119 1 130 15 15 ARG CG C 27.234 0.055 1 131 15 15 ARG CD C 43.609 0.059 1 132 15 15 ARG N N 116.094 0.036 1 133 15 15 ARG NE N 84.809 0.000 1 134 16 16 ALA H H 7.644 0.005 1 135 16 16 ALA HA H 4.299 0.004 1 136 16 16 ALA HB H 1.780 0.003 1 137 16 16 ALA C C 182.103 0.000 1 138 16 16 ALA CA C 55.391 0.101 1 139 16 16 ALA CB C 18.551 0.051 1 140 16 16 ALA N N 121.791 0.030 1 141 17 17 LEU H H 8.974 0.005 1 142 17 17 LEU HA H 4.302 0.003 1 143 17 17 LEU HB2 H 1.632 0.006 2 144 17 17 LEU HB3 H 2.175 0.007 2 145 17 17 LEU HG H 2.357 0.003 1 146 17 17 LEU HD1 H 0.929 0.007 2 147 17 17 LEU HD2 H 1.038 0.004 2 148 17 17 LEU C C 178.514 0.000 1 149 17 17 LEU CA C 58.428 0.123 1 150 17 17 LEU CB C 41.910 0.109 1 151 17 17 LEU CG C 27.121 0.081 1 152 17 17 LEU CD1 C 25.605 0.074 1 153 17 17 LEU CD2 C 23.771 0.038 1 154 17 17 LEU N N 117.805 0.025 1 155 18 18 ARG H H 8.990 0.002 1 156 18 18 ARG HA H 3.756 0.005 1 157 18 18 ARG HB2 H 1.986 0.011 2 158 18 18 ARG HB3 H 2.281 0.005 2 159 18 18 ARG HG2 H 1.488 0.008 2 160 18 18 ARG HG3 H 1.488 0.008 2 161 18 18 ARG HD2 H 3.167 0.006 2 162 18 18 ARG HD3 H 3.382 0.004 2 163 18 18 ARG HE H 8.084 0.008 1 164 18 18 ARG C C 178.348 0.000 1 165 18 18 ARG CA C 60.487 0.080 1 166 18 18 ARG CB C 31.115 0.046 1 167 18 18 ARG CG C 28.435 0.082 1 168 18 18 ARG CD C 43.409 0.024 1 169 18 18 ARG N N 121.387 0.037 1 170 18 18 ARG NE N 84.089 0.000 1 171 19 19 GLU H H 8.076 0.003 1 172 19 19 GLU HA H 3.862 0.008 1 173 19 19 GLU HB2 H 2.114 0.009 2 174 19 19 GLU HB3 H 2.216 0.009 2 175 19 19 GLU HG2 H 2.275 0.009 2 176 19 19 GLU HG3 H 2.597 0.003 2 177 19 19 GLU C C 179.147 0.000 1 178 19 19 GLU CA C 59.821 0.028 1 179 19 19 GLU CB C 29.292 0.059 1 180 19 19 GLU CG C 36.884 0.067 1 181 19 19 GLU N N 116.932 0.050 1 182 20 20 GLU H H 7.490 0.004 1 183 20 20 GLU HA H 4.273 0.007 1 184 20 20 GLU HB2 H 1.409 0.004 2 185 20 20 GLU HB3 H 1.490 0.002 2 186 20 20 GLU HG2 H 0.997 0.007 2 187 20 20 GLU HG3 H 1.653 0.007 2 188 20 20 GLU C C 179.105 0.000 1 189 20 20 GLU CA C 57.975 0.118 1 190 20 20 GLU CB C 29.008 0.072 1 191 20 20 GLU CG C 32.920 0.041 1 192 20 20 GLU N N 120.470 0.022 1 193 21 21 LEU H H 8.812 0.004 1 194 21 21 LEU HA H 3.670 0.003 1 195 21 21 LEU HB2 H 1.403 0.006 2 196 21 21 LEU HB3 H 1.638 0.003 2 197 21 21 LEU HG H 1.439 0.000 1 198 21 21 LEU HD1 H 0.358 0.008 2 199 21 21 LEU HD2 H 0.436 0.012 2 200 21 21 LEU C C 177.922 0.000 1 201 21 21 LEU CA C 57.593 0.112 1 202 21 21 LEU CB C 41.566 0.038 1 203 21 21 LEU CG C 26.505 0.060 1 204 21 21 LEU CD1 C 24.700 0.089 1 205 21 21 LEU CD2 C 25.163 0.033 1 206 21 21 LEU N N 123.111 0.024 1 207 22 22 ALA H H 8.241 0.003 1 208 22 22 ALA HA H 4.113 0.006 1 209 22 22 ALA HB H 1.274 0.007 1 210 22 22 ALA C C 179.221 0.000 1 211 22 22 ALA CA C 54.958 0.094 1 212 22 22 ALA CB C 17.535 0.058 1 213 22 22 ALA N N 120.476 0.041 1 214 23 23 ARG H H 7.365 0.004 1 215 23 23 ARG HA H 3.951 0.004 1 216 23 23 ARG HB2 H 1.873 0.010 2 217 23 23 ARG HB3 H 1.917 0.013 2 218 23 23 ARG HG2 H 1.479 0.009 2 219 23 23 ARG HG3 H 1.720 0.008 2 220 23 23 ARG HD2 H 3.147 0.004 2 221 23 23 ARG HD3 H 3.239 0.007 2 222 23 23 ARG HE H 7.472 0.005 1 223 23 23 ARG C C 179.689 0.000 1 224 23 23 ARG CA C 59.277 0.129 1 225 23 23 ARG CB C 30.644 0.072 1 226 23 23 ARG CG C 27.686 0.053 1 227 23 23 ARG CD C 43.361 0.108 1 228 23 23 ARG N N 116.526 0.049 1 229 23 23 ARG NE N 82.766 0.000 1 230 24 24 THR H H 7.852 0.007 1 231 24 24 THR HA H 3.761 0.005 1 232 24 24 THR HB H 4.163 0.005 1 233 24 24 THR HG2 H 1.133 0.003 1 234 24 24 THR C C 174.750 0.000 1 235 24 24 THR CA C 65.598 0.128 1 236 24 24 THR CB C 69.322 0.101 1 237 24 24 THR CG2 C 21.855 0.057 1 238 24 24 THR N N 114.889 0.025 1 239 25 25 LEU H H 8.008 0.004 1 240 25 25 LEU HA H 4.242 0.004 1 241 25 25 LEU HB2 H 1.539 0.004 2 242 25 25 LEU HB3 H 1.741 0.006 2 243 25 25 LEU HG H 1.571 0.006 1 244 25 25 LEU HD1 H 0.633 0.007 2 245 25 25 LEU HD2 H 0.666 0.004 2 246 25 25 LEU C C 176.243 0.000 1 247 25 25 LEU CA C 54.413 0.100 1 248 25 25 LEU CB C 41.834 0.035 1 249 25 25 LEU CG C 26.234 0.151 1 250 25 25 LEU CD1 C 21.817 0.074 1 251 25 25 LEU CD2 C 26.159 0.082 1 252 25 25 LEU N N 117.961 0.028 1 253 26 26 TYR H H 7.476 0.003 1 254 26 26 TYR HA H 4.123 0.004 1 255 26 26 TYR HB2 H 3.172 0.010 2 256 26 26 TYR HB3 H 3.201 0.009 2 257 26 26 TYR HD1 H 7.095 0.006 1 258 26 26 TYR HD2 H 7.095 0.006 1 259 26 26 TYR HE1 H 6.856 0.003 1 260 26 26 TYR HE2 H 6.856 0.003 1 261 26 26 TYR C C 174.697 0.000 1 262 26 26 TYR CA C 58.764 0.082 1 263 26 26 TYR CB C 34.810 0.039 1 264 26 26 TYR CD1 C 133.371 0.037 1 265 26 26 TYR CE1 C 118.316 0.002 1 266 26 26 TYR N N 117.477 0.035 1 267 27 27 CYS H H 8.656 0.004 1 268 27 27 CYS HA H 5.191 0.005 1 269 27 27 CYS HB2 H 2.609 0.006 2 270 27 27 CYS HB3 H 3.706 0.009 2 271 27 27 CYS C C 172.750 0.000 1 272 27 27 CYS CA C 55.262 0.139 1 273 27 27 CYS CB C 30.913 0.122 1 274 27 27 CYS N N 116.258 0.027 1 275 28 28 GLU H H 8.587 0.003 1 276 28 28 GLU HA H 4.765 0.003 1 277 28 28 GLU HB2 H 1.760 0.002 2 278 28 28 GLU HB3 H 2.139 0.000 2 279 28 28 GLU HG2 H 2.261 0.002 2 280 28 28 GLU HG3 H 2.376 0.003 2 281 28 28 GLU CA C 53.617 0.052 1 282 28 28 GLU CB C 28.924 0.041 1 283 28 28 GLU CG C 35.882 0.063 1 284 28 28 GLU N N 118.622 0.022 1 285 29 29 PRO HA H 3.968 0.004 1 286 29 29 PRO HB2 H 2.029 0.006 2 287 29 29 PRO HB3 H 2.029 0.006 2 288 29 29 PRO HG2 H 2.008 0.000 2 289 29 29 PRO HG3 H 2.282 0.004 2 290 29 29 PRO HD2 H 3.806 0.007 2 291 29 29 PRO HD3 H 3.903 0.002 2 292 29 29 PRO C C 178.192 0.000 1 293 29 29 PRO CA C 66.112 0.098 1 294 29 29 PRO CB C 31.347 0.078 1 295 29 29 PRO CG C 28.199 0.042 1 296 29 29 PRO CD C 50.040 0.096 1 297 30 30 GLY H H 8.472 0.003 1 298 30 30 GLY HA2 H 3.731 0.004 2 299 30 30 GLY HA3 H 3.958 0.005 2 300 30 30 GLY C C 174.537 0.000 1 301 30 30 GLY CA C 46.249 0.085 1 302 30 30 GLY N N 102.366 0.017 1 303 31 31 ASP H H 7.758 0.003 1 304 31 31 ASP HA H 4.591 0.005 1 305 31 31 ASP HB2 H 2.889 0.003 2 306 31 31 ASP HB3 H 2.889 0.003 2 307 31 31 ASP C C 176.356 0.000 1 308 31 31 ASP CA C 55.001 0.126 1 309 31 31 ASP CB C 41.692 0.079 1 310 31 31 ASP N N 118.345 0.023 1 311 32 32 ILE H H 7.249 0.003 1 312 32 32 ILE HA H 3.789 0.004 1 313 32 32 ILE HB H 1.964 0.004 1 314 32 32 ILE HG12 H 1.035 0.007 2 315 32 32 ILE HG13 H 1.459 0.005 2 316 32 32 ILE HG2 H 0.747 0.005 1 317 32 32 ILE HD1 H 0.642 0.004 1 318 32 32 ILE C C 174.417 0.000 1 319 32 32 ILE CA C 60.921 0.106 1 320 32 32 ILE CB C 38.279 0.064 1 321 32 32 ILE CG1 C 27.783 0.089 1 322 32 32 ILE CG2 C 17.403 0.049 1 323 32 32 ILE CD1 C 13.262 0.026 1 324 32 32 ILE N N 120.061 0.024 1 325 33 33 ASP H H 7.903 0.005 1 326 33 33 ASP HA H 4.693 0.005 1 327 33 33 ASP HB2 H 2.652 0.005 2 328 33 33 ASP HB3 H 2.767 0.010 2 329 33 33 ASP C C 177.229 0.000 1 330 33 33 ASP CA C 53.151 0.128 1 331 33 33 ASP CB C 41.882 0.123 1 332 33 33 ASP N N 128.596 0.030 1 333 34 34 ASP H H 8.829 0.003 1 334 34 34 ASP HA H 4.244 0.008 1 335 34 34 ASP HB2 H 2.601 0.009 2 336 34 34 ASP HB3 H 2.749 0.005 2 337 34 34 ASP C C 175.197 0.000 1 338 34 34 ASP CA C 56.444 0.078 1 339 34 34 ASP CB C 40.438 0.159 1 340 34 34 ASP N N 127.464 0.027 1 341 35 35 GLU H H 8.328 0.007 1 342 35 35 GLU HA H 4.470 0.009 1 343 35 35 GLU HB2 H 1.786 0.008 2 344 35 35 GLU HB3 H 2.208 0.005 2 345 35 35 GLU HG2 H 2.124 0.006 2 346 35 35 GLU HG3 H 2.306 0.008 2 347 35 35 GLU C C 177.095 0.000 1 348 35 35 GLU CA C 55.310 0.119 1 349 35 35 GLU CB C 30.169 0.133 1 350 35 35 GLU CG C 35.824 0.105 1 351 35 35 GLU N N 114.047 0.043 1 352 36 36 ALA H H 7.213 0.002 1 353 36 36 ALA HA H 4.216 0.005 1 354 36 36 ALA HB H 1.383 0.003 1 355 36 36 ALA C C 176.838 0.000 1 356 36 36 ALA CA C 51.706 0.036 1 357 36 36 ALA CB C 19.615 0.027 1 358 36 36 ALA N N 124.167 0.035 1 359 37 37 SER H H 8.609 0.003 1 360 37 37 SER HA H 4.876 0.005 1 361 37 37 SER HB2 H 4.058 0.007 2 362 37 37 SER HB3 H 4.275 0.006 2 363 37 37 SER C C 177.197 0.000 1 364 37 37 SER CA C 57.197 0.084 1 365 37 37 SER CB C 64.237 0.132 1 366 37 37 SER N N 115.618 0.032 1 367 38 38 PHE H H 8.043 0.005 1 368 38 38 PHE HA H 4.236 0.009 1 369 38 38 PHE HB2 H 2.983 0.011 2 370 38 38 PHE HB3 H 3.239 0.005 2 371 38 38 PHE HD1 H 7.223 0.010 1 372 38 38 PHE HD2 H 7.223 0.010 1 373 38 38 PHE HE1 H 7.444 0.003 1 374 38 38 PHE HE2 H 7.444 0.003 1 375 38 38 PHE HZ H 6.979 0.007 1 376 38 38 PHE C C 178.138 0.000 1 377 38 38 PHE CA C 61.577 0.051 1 378 38 38 PHE CB C 37.777 0.068 1 379 38 38 PHE CD1 C 131.030 0.024 1 380 38 38 PHE CE1 C 131.014 0.000 1 381 38 38 PHE CZ C 128.840 0.000 1 382 38 38 PHE N N 121.864 0.057 1 383 39 39 ASN H H 8.673 0.006 1 384 39 39 ASN HA H 4.495 0.006 1 385 39 39 ASN HB2 H 2.856 0.007 2 386 39 39 ASN HB3 H 2.856 0.007 2 387 39 39 ASN HD21 H 7.781 0.005 2 388 39 39 ASN HD22 H 7.026 0.002 2 389 39 39 ASN C C 178.629 0.000 1 390 39 39 ASN CA C 56.602 0.099 1 391 39 39 ASN CB C 37.957 0.059 1 392 39 39 ASN N N 116.468 0.018 1 393 39 39 ASN ND2 N 113.257 0.011 1 394 40 40 THR H H 7.933 0.004 1 395 40 40 THR HA H 4.054 0.003 1 396 40 40 THR HB H 4.404 0.003 1 397 40 40 THR HG2 H 1.287 0.004 1 398 40 40 THR C C 176.026 0.000 1 399 40 40 THR CA C 65.558 0.092 1 400 40 40 THR CB C 68.728 0.095 1 401 40 40 THR CG2 C 21.983 0.095 1 402 40 40 THR N N 118.126 0.027 1 403 41 41 LEU H H 7.738 0.005 1 404 41 41 LEU HA H 4.182 0.010 1 405 41 41 LEU HB2 H 1.512 0.006 2 406 41 41 LEU HB3 H 1.909 0.005 2 407 41 41 LEU HG H 1.754 0.011 1 408 41 41 LEU HD1 H 0.862 0.008 2 409 41 41 LEU HD2 H 0.890 0.004 2 410 41 41 LEU C C 176.612 0.000 1 411 41 41 LEU CA C 56.011 0.123 1 412 41 41 LEU CB C 42.971 0.045 1 413 41 41 LEU CG C 26.293 0.076 1 414 41 41 LEU CD1 C 26.592 0.064 1 415 41 41 LEU CD2 C 22.973 0.133 1 416 41 41 LEU N N 119.342 0.047 1 417 42 42 GLY H H 7.428 0.005 1 418 42 42 GLY HA2 H 3.710 0.010 2 419 42 42 GLY HA3 H 4.326 0.002 2 420 42 42 GLY C C 174.730 0.000 1 421 42 42 GLY CA C 45.054 0.135 1 422 42 42 GLY N N 102.227 0.052 1 423 43 43 LEU H H 7.736 0.003 1 424 43 43 LEU HA H 4.155 0.004 1 425 43 43 LEU HB2 H 1.088 0.007 2 426 43 43 LEU HB3 H 1.811 0.004 2 427 43 43 LEU HG H 1.301 0.013 1 428 43 43 LEU HD1 H 0.365 0.006 2 429 43 43 LEU HD2 H 0.512 0.004 2 430 43 43 LEU C C 174.410 0.000 1 431 43 43 LEU CA C 55.266 0.145 1 432 43 43 LEU CB C 41.639 0.066 1 433 43 43 LEU CG C 27.359 0.094 1 434 43 43 LEU CD1 C 25.839 0.086 1 435 43 43 LEU CD2 C 24.879 0.031 1 436 43 43 LEU N N 121.825 0.036 1 437 44 44 ASP H H 7.422 0.004 1 438 44 44 ASP HA H 4.690 0.006 1 439 44 44 ASP HB2 H 2.722 0.010 2 440 44 44 ASP HB3 H 3.122 0.003 2 441 44 44 ASP C C 176.762 0.000 1 442 44 44 ASP CA C 52.961 0.088 1 443 44 44 ASP CB C 41.323 0.106 1 444 44 44 ASP N N 126.012 0.042 1 445 45 45 SER H H 8.412 0.004 1 446 45 45 SER HA H 4.239 0.011 1 447 45 45 SER HB2 H 3.978 0.003 2 448 45 45 SER HB3 H 3.978 0.003 2 449 45 45 SER C C 176.200 0.000 1 450 45 45 SER CA C 61.108 0.112 1 451 45 45 SER CB C 63.202 0.103 1 452 45 45 SER N N 113.342 0.015 1 453 46 46 ILE H H 7.905 0.004 1 454 46 46 ILE HA H 3.955 0.004 1 455 46 46 ILE HB H 2.088 0.003 1 456 46 46 ILE HG12 H 1.251 0.005 2 457 46 46 ILE HG13 H 1.572 0.004 2 458 46 46 ILE HG2 H 0.956 0.003 1 459 46 46 ILE HD1 H 0.900 0.007 1 460 46 46 ILE C C 178.546 0.000 1 461 46 46 ILE CA C 63.884 0.088 1 462 46 46 ILE CB C 37.730 0.061 1 463 46 46 ILE CG1 C 28.389 0.046 1 464 46 46 ILE CG2 C 17.461 0.028 1 465 46 46 ILE CD1 C 12.462 0.100 1 466 46 46 ILE N N 122.902 0.038 1 467 47 47 LEU H H 8.662 0.004 1 468 47 47 LEU HA H 4.153 0.004 1 469 47 47 LEU HB2 H 1.366 0.003 2 470 47 47 LEU HB3 H 1.676 0.006 2 471 47 47 LEU HG H 1.903 0.009 1 472 47 47 LEU HD1 H 0.890 0.004 2 473 47 47 LEU HD2 H 0.962 0.007 2 474 47 47 LEU C C 180.588 0.000 1 475 47 47 LEU CA C 57.385 0.109 1 476 47 47 LEU CB C 42.373 0.067 1 477 47 47 LEU CG C 26.791 0.073 1 478 47 47 LEU CD1 C 22.732 0.092 1 479 47 47 LEU CD2 C 25.547 0.095 1 480 47 47 LEU N N 121.329 0.024 1 481 48 48 GLY H H 8.513 0.004 1 482 48 48 GLY HA2 H 3.624 0.004 2 483 48 48 GLY HA3 H 3.924 0.007 2 484 48 48 GLY C C 175.167 0.000 1 485 48 48 GLY CA C 47.572 0.124 1 486 48 48 GLY N N 106.787 0.043 1 487 49 49 VAL H H 7.356 0.006 1 488 49 49 VAL HA H 3.637 0.006 1 489 49 49 VAL HB H 2.274 0.004 1 490 49 49 VAL HG1 H 1.026 0.005 2 491 49 49 VAL HG2 H 1.156 0.005 2 492 49 49 VAL C C 179.179 0.000 1 493 49 49 VAL CA C 66.967 0.023 1 494 49 49 VAL CB C 31.856 0.057 1 495 49 49 VAL CG1 C 21.283 0.054 1 496 49 49 VAL CG2 C 22.800 0.059 1 497 49 49 VAL N N 121.074 0.069 1 498 50 50 GLU H H 7.532 0.003 1 499 50 50 GLU HA H 4.212 0.005 1 500 50 50 GLU HB2 H 2.225 0.007 2 501 50 50 GLU HB3 H 2.225 0.007 2 502 50 50 GLU HG2 H 2.380 0.004 2 503 50 50 GLU HG3 H 2.525 0.005 2 504 50 50 GLU C C 179.017 0.000 1 505 50 50 GLU CA C 58.805 0.086 1 506 50 50 GLU CB C 29.045 0.086 1 507 50 50 GLU CG C 35.901 0.059 1 508 50 50 GLU N N 119.899 0.046 1 509 51 51 PHE H H 8.344 0.006 1 510 51 51 PHE HA H 4.761 0.006 1 511 51 51 PHE HB2 H 3.023 0.009 2 512 51 51 PHE HB3 H 3.252 0.006 2 513 51 51 PHE HD1 H 7.000 0.006 1 514 51 51 PHE HD2 H 7.000 0.006 1 515 51 51 PHE HE1 H 6.903 0.011 1 516 51 51 PHE HE2 H 6.903 0.011 1 517 51 51 PHE C C 177.580 0.000 1 518 51 51 PHE CA C 60.629 0.127 1 519 51 51 PHE CB C 39.718 0.047 1 520 51 51 PHE CD1 C 131.440 0.002 1 521 51 51 PHE CE1 C 130.453 0.054 1 522 51 51 PHE N N 123.147 0.027 1 523 52 52 VAL H H 8.417 0.007 1 524 52 52 VAL HA H 3.194 0.006 1 525 52 52 VAL HB H 2.038 0.007 1 526 52 52 VAL HG1 H 0.666 0.007 2 527 52 52 VAL HG2 H 0.993 0.004 2 528 52 52 VAL C C 177.094 0.000 1 529 52 52 VAL CA C 67.471 0.085 1 530 52 52 VAL CB C 31.193 0.064 1 531 52 52 VAL CG1 C 21.397 0.065 1 532 52 52 VAL CG2 C 24.608 0.027 1 533 52 52 VAL N N 119.783 0.053 1 534 53 53 ALA H H 7.879 0.003 1 535 53 53 ALA HA H 4.203 0.005 1 536 53 53 ALA HB H 1.589 0.006 1 537 53 53 ALA C C 180.312 0.000 1 538 53 53 ALA CA C 55.817 0.069 1 539 53 53 ALA CB C 17.293 0.075 1 540 53 53 ALA N N 122.189 0.017 1 541 54 54 PHE H H 7.878 0.004 1 542 54 54 PHE HA H 4.241 0.004 1 543 54 54 PHE HB2 H 3.282 0.006 2 544 54 54 PHE HB3 H 3.504 0.003 2 545 54 54 PHE HD1 H 6.987 0.006 1 546 54 54 PHE HD2 H 6.987 0.006 1 547 54 54 PHE HE1 H 7.442 0.002 1 548 54 54 PHE HE2 H 7.442 0.002 1 549 54 54 PHE HZ H 7.249 0.006 1 550 54 54 PHE C C 178.778 0.000 1 551 54 54 PHE CA C 61.581 0.087 1 552 54 54 PHE CB C 37.844 0.081 1 553 54 54 PHE CD1 C 131.901 0.007 1 554 54 54 PHE CD2 C 130.367 0.000 1 555 54 54 PHE CE1 C 131.646 0.026 1 556 54 54 PHE N N 120.638 0.018 1 557 55 55 VAL H H 8.204 0.006 1 558 55 55 VAL HA H 3.100 0.005 1 559 55 55 VAL HB H 2.259 0.008 1 560 55 55 VAL HG1 H 0.628 0.003 2 561 55 55 VAL HG2 H 0.829 0.006 2 562 55 55 VAL C C 177.312 0.000 1 563 55 55 VAL CA C 67.368 0.082 1 564 55 55 VAL CB C 31.395 0.048 1 565 55 55 VAL CG1 C 23.054 0.045 1 566 55 55 VAL CG2 C 22.168 0.092 1 567 55 55 VAL N N 125.396 0.020 1 568 56 56 ASN H H 8.608 0.005 1 569 56 56 ASN HA H 4.262 0.009 1 570 56 56 ASN HB2 H 2.777 0.008 2 571 56 56 ASN HB3 H 2.905 0.005 2 572 56 56 ASN HD21 H 7.609 0.003 2 573 56 56 ASN HD22 H 7.245 0.003 2 574 56 56 ASN C C 178.924 0.000 1 575 56 56 ASN CA C 55.971 0.085 1 576 56 56 ASN CB C 37.571 0.042 1 577 56 56 ASN N N 118.615 0.018 1 578 56 56 ASN ND2 N 107.766 0.023 1 579 57 57 GLN H H 8.432 0.004 1 580 57 57 GLN HA H 4.025 0.004 1 581 57 57 GLN HB2 H 1.956 0.008 2 582 57 57 GLN HB3 H 2.102 0.008 2 583 57 57 GLN HG2 H 2.359 0.005 2 584 57 57 GLN HG3 H 2.359 0.005 2 585 57 57 GLN HE21 H 7.383 0.002 2 586 57 57 GLN HE22 H 6.826 0.001 2 587 57 57 GLN C C 178.386 0.000 1 588 57 57 GLN CA C 58.219 0.090 1 589 57 57 GLN CB C 28.799 0.026 1 590 57 57 GLN CG C 33.796 0.045 1 591 57 57 GLN N N 118.844 0.027 1 592 57 57 GLN NE2 N 111.492 0.043 1 593 58 58 THR H H 8.031 0.004 1 594 58 58 THR HA H 3.404 0.003 1 595 58 58 THR HB H 3.161 0.002 1 596 58 58 THR HG2 H 0.124 0.004 1 597 58 58 THR C C 175.500 0.000 1 598 58 58 THR CA C 66.400 0.095 1 599 58 58 THR CB C 68.596 0.078 1 600 58 58 THR CG2 C 20.141 0.039 1 601 58 58 THR N N 116.156 0.028 1 602 59 59 TYR H H 7.639 0.003 1 603 59 59 TYR HA H 4.497 0.008 1 604 59 59 TYR HB2 H 2.479 0.008 2 605 59 59 TYR HB3 H 3.164 0.003 2 606 59 59 TYR HD1 H 7.135 0.007 1 607 59 59 TYR HD2 H 7.135 0.007 1 608 59 59 TYR HE1 H 6.551 0.006 1 609 59 59 TYR HE2 H 6.551 0.006 1 610 59 59 TYR C C 174.984 0.000 1 611 59 59 TYR CA C 59.186 0.119 1 612 59 59 TYR CB C 38.409 0.090 1 613 59 59 TYR CD1 C 132.971 0.005 1 614 59 59 TYR CD2 C 130.173 0.000 1 615 59 59 TYR CE1 C 117.854 0.000 1 616 59 59 TYR N N 114.928 0.028 1 617 60 60 GLY H H 7.575 0.003 1 618 60 60 GLY HA2 H 3.883 0.006 2 619 60 60 GLY HA3 H 3.997 0.007 2 620 60 60 GLY C C 175.144 0.000 1 621 60 60 GLY CA C 47.547 0.015 1 622 60 60 GLY N N 111.320 0.039 1 623 61 61 LEU H H 7.839 0.006 1 624 61 61 LEU HA H 4.655 0.006 1 625 61 61 LEU HB2 H 1.717 0.006 2 626 61 61 LEU HB3 H 2.168 0.005 2 627 61 61 LEU HG H 1.486 0.009 1 628 61 61 LEU HD1 H 0.740 0.009 2 629 61 61 LEU HD2 H 0.822 0.004 2 630 61 61 LEU C C 174.712 0.000 1 631 61 61 LEU CA C 53.139 0.017 1 632 61 61 LEU CB C 44.940 0.134 1 633 61 61 LEU CG C 26.971 0.034 1 634 61 61 LEU CD1 C 22.719 0.036 1 635 61 61 LEU CD2 C 26.053 0.059 1 636 61 61 LEU N N 118.064 0.031 1 637 62 62 ASP H H 8.308 0.003 1 638 62 62 ASP HA H 4.693 0.006 1 639 62 62 ASP HB2 H 2.414 0.005 2 640 62 62 ASP HB3 H 2.521 0.006 2 641 62 62 ASP C C 176.386 0.000 1 642 62 62 ASP CA C 52.630 0.158 1 643 62 62 ASP CB C 40.814 0.068 1 644 62 62 ASP N N 121.024 0.039 1 645 63 63 GLU H H 9.001 0.002 1 646 63 63 GLU HA H 4.442 0.003 1 647 63 63 GLU HB2 H 1.860 0.005 2 648 63 63 GLU HB3 H 2.217 0.008 2 649 63 63 GLU HG2 H 2.142 0.010 2 650 63 63 GLU HG3 H 2.517 0.005 2 651 63 63 GLU C C 177.745 0.000 1 652 63 63 GLU CA C 55.697 0.102 1 653 63 63 GLU CB C 29.938 0.080 1 654 63 63 GLU CG C 35.780 0.051 1 655 63 63 GLU N N 119.265 0.015 1 656 64 64 LYS H H 8.881 0.003 1 657 64 64 LYS HA H 4.502 0.006 1 658 64 64 LYS HB2 H 1.774 0.004 2 659 64 64 LYS HB3 H 2.129 0.003 2 660 64 64 LYS HG2 H 1.545 0.015 2 661 64 64 LYS HG3 H 1.545 0.015 2 662 64 64 LYS HD2 H 1.681 0.003 2 663 64 64 LYS HD3 H 1.681 0.003 2 664 64 64 LYS HE2 H 3.014 0.003 2 665 64 64 LYS HE3 H 3.014 0.003 2 666 64 64 LYS C C 177.007 0.000 1 667 64 64 LYS CA C 54.466 0.097 1 668 64 64 LYS CB C 34.065 0.048 1 669 64 64 LYS CG C 25.270 0.042 1 670 64 64 LYS CD C 28.617 0.022 1 671 64 64 LYS CE C 42.502 0.058 1 672 64 64 LYS N N 120.703 0.033 1 673 65 65 ALA H H 8.650 0.003 1 674 65 65 ALA HA H 3.998 0.001 1 675 65 65 ALA HB H 1.448 0.005 1 676 65 65 ALA C C 179.109 0.000 1 677 65 65 ALA CA C 55.470 0.091 1 678 65 65 ALA CB C 18.083 0.087 1 679 65 65 ALA N N 121.064 0.022 1 680 66 66 GLY H H 8.161 0.003 1 681 66 66 GLY HA2 H 3.968 0.011 2 682 66 66 GLY HA3 H 3.968 0.011 2 683 66 66 GLY C C 175.987 0.000 1 684 66 66 GLY CA C 46.614 0.100 1 685 66 66 GLY N N 103.737 0.035 1 686 67 67 ILE H H 8.205 0.005 1 687 67 67 ILE HA H 4.280 0.006 1 688 67 67 ILE HB H 2.114 0.009 1 689 67 67 ILE HG12 H 1.368 0.008 2 690 67 67 ILE HG13 H 1.368 0.008 2 691 67 67 ILE HG2 H 1.062 0.006 1 692 67 67 ILE HD1 H 0.807 0.004 1 693 67 67 ILE C C 176.200 0.000 1 694 67 67 ILE CA C 62.862 0.111 1 695 67 67 ILE CB C 38.252 0.065 1 696 67 67 ILE CG1 C 27.296 0.096 1 697 67 67 ILE CG2 C 19.117 0.051 1 698 67 67 ILE CD1 C 14.727 0.042 1 699 67 67 ILE N N 121.817 0.052 1 700 68 68 LEU H H 7.247 0.004 1 701 68 68 LEU HA H 4.133 0.008 1 702 68 68 LEU HB2 H 1.322 0.006 2 703 68 68 LEU HB3 H 1.492 0.010 2 704 68 68 LEU HG H 1.537 0.006 1 705 68 68 LEU HD1 H 0.761 0.009 2 706 68 68 LEU HD2 H 0.389 0.003 2 707 68 68 LEU C C 177.327 0.000 1 708 68 68 LEU CA C 55.958 0.086 1 709 68 68 LEU CB C 40.510 0.059 1 710 68 68 LEU CG C 26.562 0.053 1 711 68 68 LEU CD1 C 25.827 0.033 1 712 68 68 LEU CD2 C 21.884 0.040 1 713 68 68 LEU N N 116.956 0.019 1 714 69 69 TYR H H 7.521 0.002 1 715 69 69 TYR HA H 4.489 0.004 1 716 69 69 TYR HB2 H 2.986 0.005 2 717 69 69 TYR HB3 H 3.168 0.005 2 718 69 69 TYR HD1 H 7.172 0.001 1 719 69 69 TYR HD2 H 7.172 0.001 1 720 69 69 TYR HE1 H 6.845 0.002 1 721 69 69 TYR HE2 H 6.845 0.002 1 722 69 69 TYR C C 177.381 0.000 1 723 69 69 TYR CA C 58.862 0.092 1 724 69 69 TYR CB C 38.282 0.050 1 725 69 69 TYR CD1 C 133.130 0.012 1 726 69 69 TYR CE1 C 118.303 0.003 1 727 69 69 TYR N N 116.205 0.036 1 728 70 70 ASP H H 7.540 0.004 1 729 70 70 ASP HA H 4.192 0.000 1 730 70 70 ASP HB2 H 2.059 0.011 2 731 70 70 ASP HB3 H 2.270 0.003 2 732 70 70 ASP C C 176.296 0.000 1 733 70 70 ASP CA C 56.170 0.000 1 734 70 70 ASP CB C 40.982 0.000 1 735 70 70 ASP N N 119.003 0.040 1 736 71 71 HIS H H 7.415 0.006 1 737 71 71 HIS HA H 4.920 0.004 1 738 71 71 HIS HB2 H 2.405 0.007 2 739 71 71 HIS HB3 H 3.222 0.010 2 740 71 71 HIS HD2 H 6.508 0.005 1 741 71 71 HIS HE1 H 8.016 0.013 1 742 71 71 HIS CA C 52.387 0.023 1 743 71 71 HIS CB C 29.077 0.113 1 744 71 71 HIS CD2 C 119.992 0.087 1 745 71 71 HIS CE1 C 138.581 0.000 1 746 71 71 HIS N N 116.365 0.027 1 747 71 71 HIS ND1 N 173.813 0.007 1 748 71 71 HIS NE2 N 214.864 0.000 1 749 72 72 PRO HA H 5.088 0.006 1 750 72 72 PRO HB2 H 1.964 0.006 2 751 72 72 PRO HB3 H 2.529 0.006 2 752 72 72 PRO HG2 H 1.705 0.007 2 753 72 72 PRO HG3 H 1.915 0.009 2 754 72 72 PRO HD2 H 3.186 0.006 2 755 72 72 PRO HD3 H 3.401 0.006 2 756 72 72 PRO C C 174.750 0.000 1 757 72 72 PRO CA C 65.830 0.144 1 758 72 72 PRO CB C 30.674 0.049 1 759 72 72 PRO CG C 26.560 0.042 1 760 72 72 PRO CD C 49.646 0.048 1 761 73 73 SER H H 7.818 0.005 1 762 73 73 SER HA H 3.809 0.009 1 763 73 73 SER HB2 H 3.422 0.000 2 764 73 73 SER HB3 H 3.956 0.003 2 765 73 73 SER C C 174.234 0.000 1 766 73 73 SER CA C 56.335 0.049 1 767 73 73 SER CB C 66.922 0.041 1 768 73 73 SER N N 115.013 0.034 1 769 74 74 LEU H H 9.740 0.002 1 770 74 74 LEU HA H 4.155 0.005 1 771 74 74 LEU HB2 H 1.724 0.008 2 772 74 74 LEU HB3 H 1.724 0.008 2 773 74 74 LEU HG H 1.789 0.002 1 774 74 74 LEU HD1 H 1.031 0.012 2 775 74 74 LEU HD2 H 1.078 0.008 2 776 74 74 LEU C C 180.302 0.000 1 777 74 74 LEU CA C 59.049 0.099 1 778 74 74 LEU CB C 41.827 0.052 1 779 74 74 LEU CG C 27.477 0.035 1 780 74 74 LEU CD1 C 24.826 0.069 1 781 74 74 LEU CD2 C 25.551 0.051 1 782 74 74 LEU N N 124.325 0.037 1 783 75 75 ALA H H 9.255 0.003 1 784 75 75 ALA HA H 4.007 0.006 1 785 75 75 ALA HB H 1.295 0.009 1 786 75 75 ALA C C 180.005 0.000 1 787 75 75 ALA CA C 55.788 0.051 1 788 75 75 ALA CB C 18.464 0.091 1 789 75 75 ALA N N 123.872 0.019 1 790 76 76 ALA H H 8.034 0.006 1 791 76 76 ALA HA H 4.131 0.002 1 792 76 76 ALA HB H 1.529 0.006 1 793 76 76 ALA C C 181.386 0.000 1 794 76 76 ALA CA C 55.086 0.077 1 795 76 76 ALA CB C 18.496 0.045 1 796 76 76 ALA N N 120.619 0.032 1 797 77 77 LEU H H 9.516 0.003 1 798 77 77 LEU HA H 4.111 0.007 1 799 77 77 LEU HB2 H 2.126 0.009 2 800 77 77 LEU HB3 H 2.385 0.009 2 801 77 77 LEU HG H 1.638 0.005 1 802 77 77 LEU HD1 H 1.028 0.005 2 803 77 77 LEU HD2 H 1.056 0.003 2 804 77 77 LEU C C 178.901 0.000 1 805 77 77 LEU CA C 58.360 0.100 1 806 77 77 LEU CB C 41.721 0.032 1 807 77 77 LEU CG C 27.300 0.082 1 808 77 77 LEU CD1 C 23.726 0.041 1 809 77 77 LEU CD2 C 27.990 0.077 1 810 77 77 LEU N N 121.660 0.015 1 811 78 78 SER H H 9.004 0.003 1 812 78 78 SER HA H 3.892 0.007 1 813 78 78 SER HB2 H 3.829 0.007 2 814 78 78 SER HB3 H 3.985 0.012 2 815 78 78 SER C C 175.809 0.000 1 816 78 78 SER CA C 62.776 0.062 1 817 78 78 SER CB C 62.912 0.000 1 818 78 78 SER N N 115.185 0.023 1 819 79 79 ARG H H 7.386 0.006 1 820 79 79 ARG HA H 3.895 0.006 1 821 79 79 ARG HB2 H 1.892 0.015 2 822 79 79 ARG HB3 H 1.958 0.006 2 823 79 79 ARG HG2 H 1.516 0.004 2 824 79 79 ARG HG3 H 1.879 0.002 2 825 79 79 ARG HD2 H 3.175 0.006 2 826 79 79 ARG HD3 H 3.323 0.010 2 827 79 79 ARG HE H 7.381 0.002 1 828 79 79 ARG C C 178.715 0.000 1 829 79 79 ARG CA C 60.290 0.085 1 830 79 79 ARG CB C 30.492 0.051 1 831 79 79 ARG CG C 28.530 0.061 1 832 79 79 ARG CD C 43.529 0.044 1 833 79 79 ARG N N 121.588 0.086 1 834 79 79 ARG NE N 83.763 0.000 1 835 80 80 HIS H H 7.571 0.003 1 836 80 80 HIS HA H 4.168 0.003 1 837 80 80 HIS HB2 H 2.192 0.007 2 838 80 80 HIS HB3 H 2.972 0.014 2 839 80 80 HIS HD2 H 6.257 0.003 1 840 80 80 HIS HE1 H 7.971 0.007 1 841 80 80 HIS C C 177.487 0.000 1 842 80 80 HIS CA C 59.596 0.109 1 843 80 80 HIS CB C 29.573 0.056 1 844 80 80 HIS CD2 C 116.544 0.073 1 845 80 80 HIS CE1 C 138.954 0.000 1 846 80 80 HIS N N 119.376 0.028 1 847 80 80 HIS ND1 N 173.954 0.054 1 848 80 80 HIS NE2 N 226.759 0.000 1 849 81 81 VAL H H 8.626 0.004 1 850 81 81 VAL HA H 2.948 0.012 1 851 81 81 VAL HB H 1.746 0.014 1 852 81 81 VAL HG1 H 0.155 0.006 2 853 81 81 VAL HG2 H 0.802 0.005 2 854 81 81 VAL C C 177.374 0.000 1 855 81 81 VAL CA C 66.629 0.084 1 856 81 81 VAL CB C 31.764 0.036 1 857 81 81 VAL CG1 C 21.126 0.027 1 858 81 81 VAL CG2 C 23.475 0.079 1 859 81 81 VAL N N 118.583 0.019 1 860 82 82 ALA H H 8.319 0.004 1 861 82 82 ALA HA H 3.854 0.007 1 862 82 82 ALA HB H 1.298 0.006 1 863 82 82 ALA C C 179.193 0.000 1 864 82 82 ALA CA C 54.785 0.119 1 865 82 82 ALA CB C 18.182 0.097 1 866 82 82 ALA N N 119.666 0.047 1 867 83 83 GLY H H 7.413 0.007 1 868 83 83 GLY HA2 H 3.841 0.004 2 869 83 83 GLY HA3 H 3.934 0.004 2 870 83 83 GLY C C 175.015 0.000 1 871 83 83 GLY CA C 46.502 0.170 1 872 83 83 GLY N N 101.886 0.042 1 873 84 84 ARG H H 7.342 0.004 1 874 84 84 ARG HA H 4.229 0.007 1 875 84 84 ARG HB2 H 1.568 0.005 2 876 84 84 ARG HB3 H 1.770 0.006 2 877 84 84 ARG HG2 H 1.321 0.013 2 878 84 84 ARG HG3 H 1.371 0.012 2 879 84 84 ARG HD2 H 2.979 0.004 2 880 84 84 ARG HD3 H 3.008 0.008 2 881 84 84 ARG HE H 7.363 0.000 1 882 84 84 ARG C C 176.341 0.000 1 883 84 84 ARG CA C 56.216 0.075 1 884 84 84 ARG CB C 30.975 0.058 1 885 84 84 ARG CG C 26.485 0.147 1 886 84 84 ARG CD C 42.764 0.056 1 887 84 84 ARG N N 118.837 0.020 1 888 84 84 ARG NE N 84.776 0.000 1 889 85 85 ALA H H 7.840 0.002 1 890 85 85 ALA HA H 4.300 0.006 1 891 85 85 ALA HB H 1.384 0.007 1 892 85 85 ALA C C 176.598 0.000 1 893 85 85 ALA CA C 52.356 0.081 1 894 85 85 ALA CB C 19.427 0.055 1 895 85 85 ALA N N 122.066 0.017 1 896 86 86 ALA H H 7.939 0.003 1 897 86 86 ALA HA H 4.572 0.003 1 898 86 86 ALA HB H 1.389 0.002 1 899 86 86 ALA CA C 50.538 0.046 1 900 86 86 ALA CB C 18.367 0.097 1 901 86 86 ALA N N 124.341 0.038 1 902 87 87 PRO HA H 4.485 0.007 1 903 87 87 PRO HB2 H 1.980 0.015 2 904 87 87 PRO HB3 H 2.277 0.020 2 905 87 87 PRO HG2 H 2.038 0.007 2 906 87 87 PRO HG3 H 2.038 0.007 2 907 87 87 PRO HD2 H 3.661 0.005 2 908 87 87 PRO HD3 H 3.803 0.006 2 909 87 87 PRO C C 176.310 0.000 1 910 87 87 PRO CA C 63.303 0.109 1 911 87 87 PRO CB C 31.882 0.051 1 912 87 87 PRO CG C 27.351 0.153 1 913 87 87 PRO CD C 50.438 0.079 1 914 88 88 VAL H H 7.772 0.003 1 915 88 88 VAL HA H 4.035 0.006 1 916 88 88 VAL HB H 2.076 0.006 1 917 88 88 VAL HG1 H 0.899 0.006 2 918 88 88 VAL HG2 H 0.927 0.004 2 919 88 88 VAL CA C 63.580 0.071 1 920 88 88 VAL CB C 33.290 0.085 1 921 88 88 VAL CG1 C 20.256 0.102 1 922 88 88 VAL CG2 C 21.672 0.030 1 923 88 88 VAL N N 124.114 0.022 1 stop_ save_