data_15281 save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of CC0527 from Caulobacter crescentus. Northeast Structural Genomics target CcR55 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramini James M. . 2 Rossi Paolo . . 3 Moseley Hunter N.B. . 4 Wang Dongyan . . 5 Nwosu Chioma . . 6 Cunningham Kellie . . 7 Ma Li-Chung . . 8 Xiao Rong . . 9 Liu Jinfeng . . 10 Baran Micheal C. . 11 Swapna Gurla V.T. . 12 Acton Thomas B. . 13 Rost Burkhard . . 14 Montelione Gaetano T. . stop_ _BMRB_accession_number 15281 _BMRB_flat_file_name bmr15281.str _Entry_type new _Submission_date 2007-06-05 _Accession_date 2007-06-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 805 "13C chemical shifts" 510 "15N chemical shifts" 122 stop_ save_ save_citation_1 _Saveframe_category entry_citation _Citation_title ; Solution NMR structure of CC0527 from Caulobacter crescentus. Northeast Structural Genomics target CcR55 ; _Citation_status "in preparation" _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramini James M. . 2 Rossi Paolo . . 3 Moseley Hunter N.B. . 4 Wang Dongyan . . 5 Nwosu Chioma . . 6 Cunningham Kellie . . 7 Ma Li-Chung . . 8 Xiao Rong . . 9 Liu Jinfeng . . 10 Baran Micheal C. . 11 Swapna Gurla V.T. . 12 Acton Thomas B. . 13 Rost Burkhard . . 14 Montelione Gaetano T. . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Journal_CSD ? _Page_first ? _Page_last ? _Year ? save_ save_assembly _Saveframe_category molecular_system _Mol_system_name CcR55 loop_ _Mol_system_component_name _Mol_label CcR55 $CcR55 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no save_ save_CcR55 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CcR55 _Molecular_mass 13533.255 _Mol_thiol_state "all free" _Residue_count 122 _Mol_residue_sequence ; MTLIYKILSRAEWDAAKAQG RFEGSAVDLADGFIHLSAGE QAQETAAKWFRGQANLVLLA VEAEPLGEDLKWEASRGGAR FPHLYRPLLVSEVTREADLD LDADGVPQLGDHLALEHHHH HH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 LEU 4 ILE 5 TYR 6 LYS 7 ILE 8 LEU 9 SER 10 ARG 11 ALA 12 GLU 13 TRP 14 ASP 15 ALA 16 ALA 17 LYS 18 ALA 19 GLN 20 GLY 21 ARG 22 PHE 23 GLU 24 GLY 25 SER 26 ALA 27 VAL 28 ASP 29 LEU 30 ALA 31 ASP 32 GLY 33 PHE 34 ILE 35 HIS 36 LEU 37 SER 38 ALA 39 GLY 40 GLU 41 GLN 42 ALA 43 GLN 44 GLU 45 THR 46 ALA 47 ALA 48 LYS 49 TRP 50 PHE 51 ARG 52 GLY 53 GLN 54 ALA 55 ASN 56 LEU 57 VAL 58 LEU 59 LEU 60 ALA 61 VAL 62 GLU 63 ALA 64 GLU 65 PRO 66 LEU 67 GLY 68 GLU 69 ASP 70 LEU 71 LYS 72 TRP 73 GLU 74 ALA 75 SER 76 ARG 77 GLY 78 GLY 79 ALA 80 ARG 81 PHE 82 PRO 83 HIS 84 LEU 85 TYR 86 ARG 87 PRO 88 LEU 89 LEU 90 VAL 91 SER 92 GLU 93 VAL 94 THR 95 ARG 96 GLU 97 ALA 98 ASP 99 LEU 100 ASP 101 LEU 102 ASP 103 ALA 104 ASP 105 GLY 106 VAL 107 PRO 108 GLN 109 LEU 110 GLY 111 ASP 112 HIS 113 LEU 114 ALA 115 LEU 116 GLU 117 HIS 118 HIS 119 HIS 120 HIS 121 HIS 122 HIS stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $CcR55 "Caulobacter crescentus" 155892 Bacteria ? Caulobacter crescentus CC0527 stop_ save_ save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $CcR55 "recombinant technology" ? Escherichia coli BL21(DE3)MGK CcR55-21.3 ; C-terminal tag: LEHHHHHH The protein is a monomer by gel filtration chromatography and static light scattering ; stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CcR55 0.98 mM "[U-100% 13C; U-100% 15N]" MES 20 mM "natural abundance" NaCl 100 mM "natural abundance" CaCl2 5 mM "natural abundance" DTT 10 mM "natural abundance" NaN3 0.02 % "natural abundance" stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CcR55 0.98 mM "[U-100% 13C; U-100% 15N]" MES 20 mM "natural abundance" NaCl 100 mM "natural abundance" CaCl2 5 mM "natural abundance" DTT 10 mM "natural abundance" NaN3 0.02 % "natural abundance" stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CcR55 0.58 mM "[U-5% 13C; U-100% 15N]" MES 20 mM "natural abundance" NaCl 100 mM "natural abundance" CaCl2 5 mM "natural abundance" DTT 10 mM "natural abundance" NaN3 0.02 % "natural abundance" stop_ save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address "Bruker Biospin" ? ? stop_ loop_ _Task collection stop_ save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.2.1 loop_ _Vendor _Address _Electronic_address "Zimmerman, Moseley, Kulikowski and Montelione" ? ? stop_ loop_ _Task "chemical shift assignment" stop_ save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard ? ? stop_ loop_ _Task "peak picking" "data analysis" stop_ save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1.1 loop_ _Vendor _Address _Electronic_address "Huang, Tejero, Powers and Montelione" ? ? stop_ loop_ _Task "structure solution" stop_ save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Vendor _Address _Electronic_address "Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax" ? ? stop_ loop_ _Task processing stop_ save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.11.2 loop_ _Vendor _Address _Electronic_address "Schwieters, Kuszewski, Tjandra and Clore" ? ? stop_ loop_ _Task "structure solution" refinement stop_ save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address "Brunger, Adams, Clore, Gros, Nilges and Read" ? ? stop_ loop_ _Task "structure solution" refinement stop_ save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Vendor _Address _Electronic_address "Bhattacharya and Montelione" ? ? stop_ loop_ _Task "data analysis" stop_ save_ save_PdbStat _Saveframe_category software _Name PdbStat _Version 5.0 loop_ _Vendor _Address _Electronic_address "Tejero and Montelione" ? ? stop_ loop_ _Task "PDB analysis" stop_ save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian ? ? stop_ loop_ _Task collection stop_ save_ save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details TXI save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details cryoprobe save_ 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_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-15N 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_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C NOESY aromatic" _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C NOESY" _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCO" _Sample_label $sample_1 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HN(CA)CO" _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HN(CO)CA" _Sample_label $sample_1 save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCA" _Sample_label $sample_1 save_ save_3D_GFT_HNNCACBCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name "3D GFT HNNCACBCA" _Sample_label $sample_1 save_ save_3D_GFT_CACB(CO)NHN_12 _Saveframe_category NMR_applied_experiment _Experiment_name "3D GFT CACB(CO)NHN" _Sample_label $sample_1 save_ save_3D_GFT_HAHBCACB(CO)NHN_13 _Saveframe_category NMR_applied_experiment _Experiment_name "3D GFT HAHBCACB(CO)NHN" _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HCCH-TOCSY" _Sample_label $sample_1 save_ save_3D_HCCH-COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HCCH-COSY" _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name "3D CCH-TOCSY" _Sample_label $sample_1 save_ save_3D_HNHA_17 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNHA" _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_high_res._18 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC high res." _Sample_label $sample_3 save_ save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 ? K pH 6.5 ? pH pressure 1 ? atm "ionic strength" 100 ? mM stop_ save_ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference 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 H 1 "methyl protons" ppm 0 external direct ? ? ? 1 DSS C 13 "methyl protons" ppm 0 external indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0 external indirect ? ? ? 0.101329118 stop_ save_ save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Software_label $TOPSPIN $AutoAssign $SPARKY $NMRPipe $VNMR stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CcR55 loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HB2 H 2.652 0.02 2 2 1 1 MET HB3 H 2.574 0.02 2 3 1 1 MET HE H 2.062 0.02 1 4 1 1 MET HG2 H 2.163 0.02 2 5 1 1 MET HG3 H 2.132 0.02 2 6 1 1 MET CA C 55.065 0.15 1 7 1 1 MET CB C 31.572 0.15 1 8 1 1 MET CE C 17.175 0.15 1 9 1 1 MET CG C 33.129 0.15 1 10 2 2 THR HA H 3.833 0.02 1 11 2 2 THR HB H 4.294 0.02 1 12 2 2 THR HG2 H 1.377 0.02 1 13 2 2 THR C C 170.665 0.15 1 14 2 2 THR CA C 62.154 0.15 1 15 2 2 THR CB C 69.580 0.15 1 16 2 2 THR CG2 C 20.909 0.15 1 17 3 3 LEU H H 9.068 0.02 1 18 3 3 LEU HA H 4.887 0.02 1 19 3 3 LEU HB2 H 1.767 0.02 2 20 3 3 LEU HB3 H 0.762 0.02 2 21 3 3 LEU HD1 H 0.840 0.02 1 22 3 3 LEU HD2 H 0.619 0.02 1 23 3 3 LEU HG H 1.619 0.02 1 24 3 3 LEU C C 175.859 0.15 1 25 3 3 LEU CA C 54.426 0.15 1 26 3 3 LEU CB C 43.222 0.15 1 27 3 3 LEU CD1 C 25.928 0.15 1 28 3 3 LEU CD2 C 23.342 0.15 1 29 3 3 LEU CG C 26.616 0.15 1 30 3 3 LEU N N 129.030 0.15 1 31 4 4 ILE H H 8.897 0.02 1 32 4 4 ILE HA H 4.753 0.02 1 33 4 4 ILE HB H 1.680 0.02 1 34 4 4 ILE HD1 H 0.555 0.02 1 35 4 4 ILE HG12 H 1.090 0.02 2 36 4 4 ILE HG13 H 1.091 0.02 2 37 4 4 ILE HG2 H 0.927 0.02 1 38 4 4 ILE C C 174.211 0.15 1 39 4 4 ILE CA C 59.998 0.15 1 40 4 4 ILE CB C 41.129 0.15 1 41 4 4 ILE CD1 C 15.918 0.15 1 42 4 4 ILE CG1 C 24.360 0.15 1 43 4 4 ILE CG2 C 18.723 0.15 1 44 4 4 ILE N N 115.702 0.15 1 45 5 5 TYR H H 9.050 0.02 1 46 5 5 TYR HA H 5.770 0.02 1 47 5 5 TYR HB2 H 2.823 0.02 2 48 5 5 TYR HB3 H 2.413 0.02 2 49 5 5 TYR HD1 H 6.852 0.02 1 50 5 5 TYR HD2 H 6.852 0.02 1 51 5 5 TYR HE1 H 6.583 0.02 1 52 5 5 TYR HE2 H 6.583 0.02 1 53 5 5 TYR C C 175.987 0.15 1 54 5 5 TYR CA C 57.923 0.15 1 55 5 5 TYR CB C 42.963 0.15 1 56 5 5 TYR CD1 C 132.618 0.15 1 57 5 5 TYR CD2 C 132.618 0.15 1 58 5 5 TYR CE1 C 117.633 0.15 1 59 5 5 TYR CE2 C 117.633 0.15 1 60 5 5 TYR N N 114.414 0.15 1 61 6 6 LYS H H 8.858 0.02 1 62 6 6 LYS HA H 4.813 0.02 1 63 6 6 LYS HB2 H 1.623 0.02 2 64 6 6 LYS HB3 H 1.463 0.02 2 65 6 6 LYS HD2 H 2.438 0.02 2 66 6 6 LYS HD3 H 1.743 0.02 2 67 6 6 LYS HE2 H 3.264 0.02 2 68 6 6 LYS HE3 H 3.095 0.02 2 69 6 6 LYS HG2 H 1.086 0.02 2 70 6 6 LYS HG3 H 1.014 0.02 2 71 6 6 LYS C C 172.801 0.15 1 72 6 6 LYS CA C 52.969 0.15 1 73 6 6 LYS CB C 37.109 0.15 1 74 6 6 LYS CD C 29.490 0.15 1 75 6 6 LYS CE C 41.732 0.15 1 76 6 6 LYS CG C 24.694 0.15 1 77 6 6 LYS N N 121.597 0.15 1 78 7 7 ILE H H 8.277 0.02 1 79 7 7 ILE HA H 4.702 0.02 1 80 7 7 ILE HB H 0.918 0.02 1 81 7 7 ILE HD1 H 0.619 0.02 1 82 7 7 ILE HG12 H 1.379 0.02 2 83 7 7 ILE HG13 H 0.488 0.02 2 84 7 7 ILE HG2 H -0.165 0.02 1 85 7 7 ILE C C 173.742 0.15 1 86 7 7 ILE CA C 60.340 0.15 1 87 7 7 ILE CB C 38.941 0.15 1 88 7 7 ILE CD1 C 14.670 0.15 1 89 7 7 ILE CG1 C 28.802 0.15 1 90 7 7 ILE CG2 C 18.147 0.15 1 91 7 7 ILE N N 128.212 0.15 1 92 8 8 LEU H H 8.627 0.02 1 93 8 8 LEU HA H 4.757 0.02 1 94 8 8 LEU HB2 H 1.753 0.02 2 95 8 8 LEU HB3 H 1.324 0.02 2 96 8 8 LEU HD1 H 0.144 0.02 1 97 8 8 LEU HD2 H 0.241 0.02 1 98 8 8 LEU HG H 1.681 0.02 1 99 8 8 LEU C C 173.661 0.15 1 100 8 8 LEU CA C 54.530 0.15 1 101 8 8 LEU CB C 43.617 0.15 1 102 8 8 LEU CD1 C 26.781 0.15 1 103 8 8 LEU CD2 C 25.495 0.15 1 104 8 8 LEU CG C 26.824 0.15 1 105 8 8 LEU N N 126.590 0.15 1 106 9 9 SER H H 8.546 0.02 1 107 9 9 SER HA H 4.765 0.02 1 108 9 9 SER HB2 H 4.503 0.02 2 109 9 9 SER HB3 H 4.151 0.02 2 110 9 9 SER C C 175.160 0.15 1 111 9 9 SER CA C 58.520 0.15 1 112 9 9 SER CB C 65.227 0.15 1 113 9 9 SER N N 115.543 0.15 1 114 10 10 ARG H H 9.080 0.02 1 115 10 10 ARG HA H 4.037 0.02 1 116 10 10 ARG HB2 H 2.079 0.02 2 117 10 10 ARG HB3 H 1.932 0.02 2 118 10 10 ARG HD2 H 3.366 0.02 2 119 10 10 ARG HD3 H 3.265 0.02 2 120 10 10 ARG HE H 7.334 0.02 1 121 10 10 ARG HG2 H 1.836 0.02 2 122 10 10 ARG HG3 H 1.655 0.02 2 123 10 10 ARG C C 177.847 0.15 1 124 10 10 ARG CA C 59.210 0.15 1 125 10 10 ARG CB C 28.776 0.15 1 126 10 10 ARG CD C 42.632 0.15 1 127 10 10 ARG CG C 25.745 0.15 1 128 10 10 ARG N N 123.688 0.15 1 129 10 10 ARG NE N 83.512 0.15 1 130 11 11 ALA H H 8.753 0.02 1 131 11 11 ALA HA H 4.248 0.02 1 132 11 11 ALA HB H 1.488 0.02 1 133 11 11 ALA C C 181.848 0.15 1 134 11 11 ALA CA C 55.483 0.15 1 135 11 11 ALA CB C 18.209 0.15 1 136 11 11 ALA N N 119.698 0.15 1 137 12 12 GLU H H 7.957 0.02 1 138 12 12 GLU HA H 4.183 0.02 1 139 12 12 GLU HB2 H 2.466 0.02 2 140 12 12 GLU HB3 H 2.173 0.02 2 141 12 12 GLU HG2 H 2.479 0.02 2 142 12 12 GLU HG3 H 2.434 0.02 2 143 12 12 GLU C C 179.576 0.15 1 144 12 12 GLU CA C 59.103 0.15 1 145 12 12 GLU CB C 31.077 0.15 1 146 12 12 GLU CG C 37.995 0.15 1 147 12 12 GLU N N 118.210 0.15 1 148 13 13 TRP H H 8.585 0.02 1 149 13 13 TRP HA H 4.937 0.02 1 150 13 13 TRP HB2 H 3.195 0.02 2 151 13 13 TRP HB3 H 2.955 0.02 2 152 13 13 TRP HD1 H 7.029 0.02 1 153 13 13 TRP HE1 H 10.406 0.02 1 154 13 13 TRP HE3 H 7.137 0.02 1 155 13 13 TRP HH2 H 6.924 0.02 1 156 13 13 TRP HZ2 H 7.336 0.02 1 157 13 13 TRP HZ3 H 6.474 0.02 1 158 13 13 TRP C C 176.827 0.15 1 159 13 13 TRP CA C 57.845 0.15 1 160 13 13 TRP CB C 31.010 0.15 1 161 13 13 TRP CD1 C 126.972 0.15 1 162 13 13 TRP CE3 C 122.786 0.15 1 163 13 13 TRP CH2 C 124.353 0.15 1 164 13 13 TRP CZ2 C 114.514 0.15 1 165 13 13 TRP CZ3 C 119.949 0.15 1 166 13 13 TRP N N 123.646 0.15 1 167 13 13 TRP NE1 N 129.669 0.15 1 168 14 14 ASP H H 9.260 0.02 1 169 14 14 ASP HA H 4.048 0.02 1 170 14 14 ASP HB2 H 2.657 0.02 2 171 14 14 ASP HB3 H 2.479 0.02 2 172 14 14 ASP C C 180.120 0.15 1 173 14 14 ASP CA C 57.767 0.15 1 174 14 14 ASP CB C 39.467 0.15 1 175 14 14 ASP N N 120.253 0.15 1 176 15 15 ALA H H 7.599 0.02 1 177 15 15 ALA HA H 4.163 0.02 1 178 15 15 ALA HB H 1.540 0.02 1 179 15 15 ALA C C 180.115 0.15 1 180 15 15 ALA CA C 55.016 0.15 1 181 15 15 ALA CB C 17.871 0.15 1 182 15 15 ALA N N 122.164 0.15 1 183 16 16 ALA H H 7.944 0.02 1 184 16 16 ALA HA H 4.334 0.02 1 185 16 16 ALA HB H 1.585 0.02 1 186 16 16 ALA C C 180.101 0.15 1 187 16 16 ALA CA C 54.659 0.15 1 188 16 16 ALA CB C 19.107 0.15 1 189 16 16 ALA N N 122.526 0.15 1 190 17 17 LYS H H 8.317 0.02 1 191 17 17 LYS HA H 3.462 0.02 1 192 17 17 LYS HB2 H 1.387 0.02 2 193 17 17 LYS HB3 H 1.353 0.02 2 194 17 17 LYS HD2 H 1.233 0.02 2 195 17 17 LYS HD3 H 1.197 0.02 2 196 17 17 LYS HE2 H 2.515 0.02 2 197 17 17 LYS HE3 H 2.327 0.02 2 198 17 17 LYS HG2 H 0.439 0.02 2 199 17 17 LYS HG3 H 0.234 0.02 2 200 17 17 LYS C C 179.126 0.15 1 201 17 17 LYS CA C 60.077 0.15 1 202 17 17 LYS CB C 31.431 0.15 1 203 17 17 LYS CD C 29.171 0.15 1 204 17 17 LYS CE C 41.493 0.15 1 205 17 17 LYS CG C 25.304 0.15 1 206 17 17 LYS N N 117.572 0.15 1 207 18 18 ALA H H 7.296 0.02 1 208 18 18 ALA HA H 4.100 0.02 1 209 18 18 ALA HB H 1.474 0.02 1 210 18 18 ALA C C 178.940 0.15 1 211 18 18 ALA CA C 54.513 0.15 1 212 18 18 ALA CB C 18.132 0.15 1 213 18 18 ALA N N 119.644 0.15 1 214 19 19 GLN H H 7.443 0.02 1 215 19 19 GLN HA H 4.535 0.02 1 216 19 19 GLN HB2 H 2.256 0.02 2 217 19 19 GLN HB3 H 2.256 0.02 2 218 19 19 GLN HE21 H 7.411 0.02 1 219 19 19 GLN HE22 H 6.959 0.02 1 220 19 19 GLN HG2 H 2.670 0.02 2 221 19 19 GLN HG3 H 2.515 0.02 2 222 19 19 GLN C C 176.607 0.15 1 223 19 19 GLN CA C 55.755 0.15 1 224 19 19 GLN CB C 30.075 0.15 1 225 19 19 GLN CD C 179.803 0.15 1 226 19 19 GLN CG C 33.449 0.15 1 227 19 19 GLN N N 113.538 0.15 1 228 19 19 GLN NE2 N 111.095 0.15 1 229 20 20 GLY H H 8.277 0.02 1 230 20 20 GLY HA2 H 4.450 0.02 2 231 20 20 GLY HA3 H 3.627 0.02 2 232 20 20 GLY C C 174.006 0.15 1 233 20 20 GLY CA C 45.567 0.15 1 234 20 20 GLY N N 108.233 0.15 1 235 21 21 ARG H H 7.786 0.02 1 236 21 21 ARG HA H 5.123 0.02 1 237 21 21 ARG HB2 H 1.987 0.02 2 238 21 21 ARG HB3 H 1.397 0.02 2 239 21 21 ARG HD2 H 3.051 0.02 2 240 21 21 ARG HD3 H 2.901 0.02 2 241 21 21 ARG HE H 7.607 0.02 1 242 21 21 ARG HG2 H 1.493 0.02 2 243 21 21 ARG HG3 H 1.222 0.02 2 244 21 21 ARG C C 171.553 0.15 1 245 21 21 ARG CA C 54.882 0.15 1 246 21 21 ARG CB C 32.114 0.15 1 247 21 21 ARG CD C 43.481 0.15 1 248 21 21 ARG CG C 25.655 0.15 1 249 21 21 ARG N N 116.837 0.15 1 250 21 21 ARG NE N 84.131 0.15 1 251 22 22 PHE H H 9.821 0.02 1 252 22 22 PHE HA H 5.185 0.02 1 253 22 22 PHE HB2 H 3.033 0.02 2 254 22 22 PHE HB3 H 3.033 0.02 2 255 22 22 PHE HD1 H 7.292 0.02 1 256 22 22 PHE HD2 H 7.292 0.02 1 257 22 22 PHE C C 173.825 0.15 1 258 22 22 PHE CA C 54.913 0.15 1 259 22 22 PHE CB C 41.568 0.15 1 260 22 22 PHE CD1 C 131.421 0.15 1 261 22 22 PHE CD2 C 131.421 0.15 1 262 22 22 PHE N N 121.680 0.15 1 263 23 23 GLU H H 9.053 0.02 1 264 23 23 GLU HA H 3.893 0.02 1 265 23 23 GLU HB2 H 1.990 0.02 2 266 23 23 GLU HB3 H 1.812 0.02 2 267 23 23 GLU HG2 H 2.117 0.02 2 268 23 23 GLU HG3 H 1.904 0.02 2 269 23 23 GLU C C 174.856 0.15 1 270 23 23 GLU CA C 56.781 0.15 1 271 23 23 GLU CB C 29.990 0.15 1 272 23 23 GLU CG C 37.296 0.15 1 273 23 23 GLU N N 125.059 0.15 1 274 24 24 GLY HA2 H 4.212 0.02 2 275 24 24 GLY HA3 H 3.112 0.02 2 276 24 24 GLY C C 173.311 0.15 1 277 24 24 GLY CA C 45.104 0.15 1 278 25 25 SER H H 9.877 0.02 1 279 25 25 SER HA H 4.884 0.02 1 280 25 25 SER HB2 H 4.324 0.02 2 281 25 25 SER HB3 H 4.324 0.02 2 282 25 25 SER C C 173.788 0.15 1 283 25 25 SER CA C 57.549 0.15 1 284 25 25 SER CB C 65.383 0.15 1 285 25 25 SER N N 121.073 0.15 1 286 26 26 ALA H H 9.097 0.02 1 287 26 26 ALA HA H 3.964 0.02 1 288 26 26 ALA HB H 1.443 0.02 1 289 26 26 ALA C C 181.102 0.15 1 290 26 26 ALA CA C 56.670 0.15 1 291 26 26 ALA CB C 17.927 0.15 1 292 26 26 ALA N N 123.398 0.15 1 293 27 27 VAL H H 7.928 0.02 1 294 27 27 VAL HA H 3.593 0.02 1 295 27 27 VAL HB H 1.590 0.02 1 296 27 27 VAL HG1 H 0.429 0.02 1 297 27 27 VAL HG2 H 0.669 0.02 1 298 27 27 VAL C C 176.628 0.15 1 299 27 27 VAL CA C 65.257 0.15 1 300 27 27 VAL CB C 31.688 0.15 1 301 27 27 VAL CG1 C 20.439 0.15 1 302 27 27 VAL CG2 C 21.878 0.15 1 303 27 27 VAL N N 117.697 0.15 1 304 28 28 ASP H H 6.927 0.02 1 305 28 28 ASP HA H 4.512 0.02 1 306 28 28 ASP HB2 H 2.925 0.02 2 307 28 28 ASP HB3 H 2.658 0.02 2 308 28 28 ASP C C 178.402 0.15 1 309 28 28 ASP CA C 56.586 0.15 1 310 28 28 ASP CB C 41.317 0.15 1 311 28 28 ASP N N 121.516 0.15 1 312 29 29 LEU H H 8.309 0.02 1 313 29 29 LEU HA H 3.764 0.02 1 314 29 29 LEU HB2 H 1.597 0.02 2 315 29 29 LEU HB3 H 1.283 0.02 2 316 29 29 LEU HD1 H 0.627 0.02 2 317 29 29 LEU HD2 H 0.565 0.02 2 318 29 29 LEU HG H 1.391 0.02 1 319 29 29 LEU C C 180.093 0.15 1 320 29 29 LEU CA C 57.091 0.15 1 321 29 29 LEU CB C 41.418 0.15 1 322 29 29 LEU CD1 C 25.153 0.15 2 323 29 29 LEU CD2 C 22.333 0.15 2 324 29 29 LEU CG C 26.923 0.15 1 325 29 29 LEU N N 118.648 0.15 1 326 30 30 ALA H H 7.458 0.02 1 327 30 30 ALA HA H 4.000 0.02 1 328 30 30 ALA HB H 1.356 0.02 1 329 30 30 ALA C C 179.371 0.15 1 330 30 30 ALA CA C 54.526 0.15 1 331 30 30 ALA CB C 18.102 0.15 1 332 30 30 ALA N N 120.814 0.15 1 333 31 31 ASP H H 7.682 0.02 1 334 31 31 ASP HA H 4.410 0.02 1 335 31 31 ASP HB2 H 1.854 0.02 2 336 31 31 ASP HB3 H 1.854 0.02 2 337 31 31 ASP C C 176.610 0.15 1 338 31 31 ASP CA C 55.271 0.15 1 339 31 31 ASP CB C 40.083 0.15 1 340 31 31 ASP N N 117.191 0.15 1 341 32 32 GLY H H 7.909 0.02 1 342 32 32 GLY HA2 H 4.090 0.02 2 343 32 32 GLY HA3 H 3.597 0.02 2 344 32 32 GLY C C 173.168 0.15 1 345 32 32 GLY CA C 45.112 0.15 1 346 32 32 GLY N N 106.983 0.15 1 347 33 33 PHE H H 7.233 0.02 1 348 33 33 PHE HA H 4.212 0.02 1 349 33 33 PHE HB2 H 1.837 0.02 2 350 33 33 PHE HB3 H 1.454 0.02 2 351 33 33 PHE HD1 H 5.987 0.02 1 352 33 33 PHE HD2 H 5.987 0.02 1 353 33 33 PHE HE1 H 5.587 0.02 1 354 33 33 PHE HE2 H 5.587 0.02 1 355 33 33 PHE HZ H 6.544 0.02 1 356 33 33 PHE C C 171.389 0.15 1 357 33 33 PHE CA C 55.383 0.15 1 358 33 33 PHE CB C 37.177 0.15 1 359 33 33 PHE CD1 C 132.280 0.15 1 360 33 33 PHE CD2 C 132.280 0.15 1 361 33 33 PHE CE1 C 128.773 0.15 1 362 33 33 PHE CE2 C 128.773 0.15 1 363 33 33 PHE CZ C 127.426 0.15 1 364 33 33 PHE N N 115.364 0.15 1 365 34 34 ILE H H 8.637 0.02 1 366 34 34 ILE HA H 3.817 0.02 1 367 34 34 ILE HB H 1.874 0.02 1 368 34 34 ILE HD1 H 0.818 0.02 1 369 34 34 ILE HG12 H 1.632 0.02 2 370 34 34 ILE HG13 H 0.582 0.02 2 371 34 34 ILE HG2 H 0.901 0.02 1 372 34 34 ILE C C 177.018 0.15 1 373 34 34 ILE CA C 60.724 0.15 1 374 34 34 ILE CB C 39.266 0.15 1 375 34 34 ILE CD1 C 14.167 0.15 1 376 34 34 ILE CG1 C 28.859 0.15 1 377 34 34 ILE CG2 C 17.198 0.15 1 378 34 34 ILE N N 114.086 0.15 1 379 35 35 HIS H H 9.203 0.02 1 380 35 35 HIS HA H 4.448 0.02 1 381 35 35 HIS HB2 H 3.362 0.02 2 382 35 35 HIS HB3 H 3.163 0.02 2 383 35 35 HIS HD2 H 7.457 0.02 1 384 35 35 HIS C C 175.740 0.15 1 385 35 35 HIS CA C 57.757 0.15 1 386 35 35 HIS CB C 29.758 0.15 1 387 35 35 HIS CD2 C 120.404 0.15 1 388 35 35 HIS N N 127.988 0.15 1 389 36 36 LEU H H 8.454 0.02 1 390 36 36 LEU HA H 5.190 0.02 1 391 36 36 LEU HB2 H 1.645 0.02 2 392 36 36 LEU HB3 H 1.550 0.02 2 393 36 36 LEU HD1 H 0.726 0.02 1 394 36 36 LEU HD2 H 0.670 0.02 1 395 36 36 LEU HG H 1.612 0.02 1 396 36 36 LEU C C 174.813 0.15 1 397 36 36 LEU CA C 56.019 0.15 1 398 36 36 LEU CB C 44.541 0.15 1 399 36 36 LEU CD1 C 27.876 0.15 1 400 36 36 LEU CD2 C 26.016 0.15 1 401 36 36 LEU CG C 28.502 0.15 1 402 36 36 LEU N N 126.075 0.15 1 403 37 37 SER H H 9.128 0.02 1 404 37 37 SER HA H 5.277 0.02 1 405 37 37 SER HB2 H 3.966 0.02 2 406 37 37 SER HB3 H 3.640 0.02 2 407 37 37 SER C C 174.433 0.15 1 408 37 37 SER CA C 57.990 0.15 1 409 37 37 SER CB C 66.778 0.15 1 410 37 37 SER N N 112.795 0.15 1 411 38 38 ALA H H 9.665 0.02 1 412 38 38 ALA HA H 4.973 0.02 1 413 38 38 ALA HB H 1.785 0.02 1 414 38 38 ALA C C 179.640 0.15 1 415 38 38 ALA CA C 52.303 0.15 1 416 38 38 ALA CB C 19.350 0.15 1 417 38 38 ALA N N 127.103 0.15 1 418 39 39 GLY H H 10.159 0.02 1 419 39 39 GLY HA2 H 4.249 0.02 2 420 39 39 GLY HA3 H 3.720 0.02 2 421 39 39 GLY C C 176.229 0.15 1 422 39 39 GLY CA C 49.163 0.15 1 423 39 39 GLY N N 112.007 0.15 1 424 40 40 GLU H H 9.367 0.02 1 425 40 40 GLU HA H 4.234 0.02 1 426 40 40 GLU HB2 H 2.118 0.02 2 427 40 40 GLU HB3 H 2.118 0.02 2 428 40 40 GLU HG2 H 2.347 0.02 2 429 40 40 GLU HG3 H 2.347 0.02 2 430 40 40 GLU C C 176.417 0.15 1 431 40 40 GLU CA C 58.622 0.15 1 432 40 40 GLU CB C 28.796 0.15 1 433 40 40 GLU CG C 36.464 0.15 1 434 40 40 GLU N N 117.243 0.15 1 435 41 41 GLN H H 7.503 0.02 1 436 41 41 GLN HA H 4.752 0.02 1 437 41 41 GLN HB2 H 2.359 0.02 2 438 41 41 GLN HB3 H 2.359 0.02 2 439 41 41 GLN HE21 H 7.001 0.02 1 440 41 41 GLN HE22 H 6.282 0.02 1 441 41 41 GLN HG2 H 2.435 0.02 2 442 41 41 GLN HG3 H 2.209 0.02 2 443 41 41 GLN C C 177.730 0.15 1 444 41 41 GLN CA C 55.626 0.15 1 445 41 41 GLN CB C 30.653 0.15 1 446 41 41 GLN CD C 178.406 0.15 1 447 41 41 GLN CG C 33.639 0.15 1 448 41 41 GLN N N 115.837 0.15 1 449 41 41 GLN NE2 N 110.350 0.15 1 450 42 42 ALA H H 7.519 0.02 1 451 42 42 ALA HA H 3.927 0.02 1 452 42 42 ALA HB H 1.152 0.02 1 453 42 42 ALA C C 177.826 0.15 1 454 42 42 ALA CA C 56.706 0.15 1 455 42 42 ALA CB C 18.247 0.15 1 456 42 42 ALA N N 123.105 0.15 1 457 43 43 GLN H H 9.203 0.02 1 458 43 43 GLN HA H 3.942 0.02 1 459 43 43 GLN HB2 H 2.057 0.02 2 460 43 43 GLN HB3 H 1.970 0.02 2 461 43 43 GLN HE21 H 6.800 0.02 1 462 43 43 GLN HE22 H 8.095 0.02 1 463 43 43 GLN HG2 H 2.398 0.02 2 464 43 43 GLN HG3 H 2.335 0.02 2 465 43 43 GLN C C 177.913 0.15 1 466 43 43 GLN CA C 58.678 0.15 1 467 43 43 GLN CB C 28.815 0.15 1 468 43 43 GLN CD C 179.894 0.15 1 469 43 43 GLN CG C 33.976 0.15 1 470 43 43 GLN N N 118.650 0.15 1 471 43 43 GLN NE2 N 115.888 0.15 1 472 44 44 GLU H H 8.611 0.02 1 473 44 44 GLU HA H 4.207 0.02 1 474 44 44 GLU HB2 H 2.142 0.02 2 475 44 44 GLU HB3 H 2.142 0.02 2 476 44 44 GLU HG2 H 2.350 0.02 2 477 44 44 GLU HG3 H 2.350 0.02 2 478 44 44 GLU C C 179.090 0.15 1 479 44 44 GLU CA C 59.246 0.15 1 480 44 44 GLU CB C 28.850 0.15 1 481 44 44 GLU CG C 36.457 0.15 1 482 44 44 GLU N N 122.042 0.15 1 483 45 45 THR H H 8.292 0.02 1 484 45 45 THR HA H 4.123 0.02 1 485 45 45 THR HB H 4.505 0.02 1 486 45 45 THR HG2 H 1.499 0.02 1 487 45 45 THR C C 176.228 0.15 1 488 45 45 THR CA C 66.902 0.15 1 489 45 45 THR CB C 68.949 0.15 1 490 45 45 THR CG2 C 22.230 0.15 1 491 45 45 THR N N 117.583 0.15 1 492 46 46 ALA H H 8.275 0.02 1 493 46 46 ALA HA H 4.255 0.02 1 494 46 46 ALA HB H 1.390 0.02 1 495 46 46 ALA C C 178.630 0.15 1 496 46 46 ALA CA C 55.406 0.15 1 497 46 46 ALA CB C 18.482 0.15 1 498 46 46 ALA N N 123.184 0.15 1 499 47 47 ALA H H 8.066 0.02 1 500 47 47 ALA HA H 3.953 0.02 1 501 47 47 ALA HB H 1.522 0.02 1 502 47 47 ALA C C 178.552 0.15 1 503 47 47 ALA CA C 55.030 0.15 1 504 47 47 ALA CB C 18.899 0.15 1 505 47 47 ALA N N 117.129 0.15 1 506 48 48 LYS H H 8.089 0.02 1 507 48 48 LYS HA H 3.936 0.02 1 508 48 48 LYS HB2 H 1.542 0.02 2 509 48 48 LYS HB3 H 1.107 0.02 2 510 48 48 LYS HD2 H 1.382 0.02 2 511 48 48 LYS HD3 H 1.314 0.02 2 512 48 48 LYS HE2 H 2.670 0.02 2 513 48 48 LYS HE3 H 2.568 0.02 2 514 48 48 LYS HG2 H 0.879 0.02 2 515 48 48 LYS HG3 H 0.499 0.02 2 516 48 48 LYS C C 179.130 0.15 1 517 48 48 LYS CA C 58.560 0.15 1 518 48 48 LYS CB C 33.122 0.15 1 519 48 48 LYS CD C 28.949 0.15 1 520 48 48 LYS CE C 42.070 0.15 1 521 48 48 LYS CG C 24.793 0.15 1 522 48 48 LYS N N 115.322 0.15 1 523 49 49 TRP H H 7.978 0.02 1 524 49 49 TRP HA H 4.807 0.02 1 525 49 49 TRP HB2 H 2.906 0.02 2 526 49 49 TRP HB3 H 2.763 0.02 2 527 49 49 TRP HD1 H 7.380 0.02 1 528 49 49 TRP HE1 H 10.234 0.02 1 529 49 49 TRP HE3 H 7.633 0.02 1 530 49 49 TRP HH2 H 7.117 0.02 1 531 49 49 TRP HZ2 H 7.408 0.02 1 532 49 49 TRP HZ3 H 7.083 0.02 1 533 49 49 TRP C C 176.923 0.15 1 534 49 49 TRP CA C 57.157 0.15 1 535 49 49 TRP CB C 31.461 0.15 1 536 49 49 TRP CD1 C 127.545 0.15 1 537 49 49 TRP CE3 C 121.17 0.15 1 538 49 49 TRP CH2 C 124.694 0.15 1 539 49 49 TRP CZ2 C 114.540 0.15 1 540 49 49 TRP CZ3 C 121.98 0.15 1 541 49 49 TRP N N 114.492 0.15 1 542 49 49 TRP NE1 N 128.679 0.15 1 543 50 50 PHE H H 7.740 0.02 1 544 50 50 PHE HA H 4.925 0.02 1 545 50 50 PHE HB2 H 3.676 0.02 2 546 50 50 PHE HB3 H 2.930 0.02 2 547 50 50 PHE HD1 H 7.286 0.02 1 548 50 50 PHE HD2 H 7.286 0.02 1 549 50 50 PHE HZ H 7.345 0.02 1 550 50 50 PHE C C 174.160 0.15 1 551 50 50 PHE CA C 57.772 0.15 1 552 50 50 PHE CB C 39.610 0.15 1 553 50 50 PHE CD1 C 132.511 0.15 1 554 50 50 PHE CD2 C 132.511 0.15 1 555 50 50 PHE CZ C 130.44 0.15 1 556 50 50 PHE N N 116.540 0.15 1 557 51 51 ARG H H 7.389 0.02 1 558 51 51 ARG HA H 4.198 0.02 1 559 51 51 ARG HB2 H 2.027 0.02 2 560 51 51 ARG HB3 H 1.771 0.02 2 561 51 51 ARG HD2 H 3.212 0.02 2 562 51 51 ARG HD3 H 3.212 0.02 2 563 51 51 ARG HE H 7.237 0.02 1 564 51 51 ARG HG2 H 1.545 0.02 2 565 51 51 ARG HG3 H 1.545 0.02 2 566 51 51 ARG C C 179.130 0.15 1 567 51 51 ARG CA C 58.224 0.15 1 568 51 51 ARG CB C 30.032 0.15 1 569 51 51 ARG CD C 43.448 0.15 1 570 51 51 ARG CG C 27.926 0.15 1 571 51 51 ARG N N 119.136 0.15 1 572 51 51 ARG NE N 83.671 0.15 1 573 52 52 GLY H H 10.264 0.02 1 574 52 52 GLY HA2 H 4.180 0.02 2 575 52 52 GLY HA3 H 3.745 0.02 2 576 52 52 GLY C C 173.980 0.15 1 577 52 52 GLY CA C 45.517 0.15 1 578 52 52 GLY N N 114.192 0.15 1 579 53 53 GLN H H 7.597 0.02 1 580 53 53 GLN HA H 4.437 0.02 1 581 53 53 GLN HB2 H 2.257 0.02 2 582 53 53 GLN HB3 H 2.185 0.02 2 583 53 53 GLN HE21 H 7.888 0.02 1 584 53 53 GLN HE22 H 6.650 0.02 1 585 53 53 GLN HG2 H 2.321 0.02 2 586 53 53 GLN HG3 H 2.321 0.02 2 587 53 53 GLN C C 172.934 0.15 1 588 53 53 GLN CA C 56.280 0.15 1 589 53 53 GLN CB C 29.123 0.15 1 590 53 53 GLN CD C 179.642 0.15 1 591 53 53 GLN CG C 33.921 0.15 1 592 53 53 GLN N N 120.438 0.15 1 593 53 53 GLN NE2 N 112.642 0.15 1 594 54 54 ALA H H 8.190 0.02 1 595 54 54 ALA HA H 4.344 0.02 1 596 54 54 ALA HB H 1.426 0.02 1 597 54 54 ALA C C 177.278 0.15 1 598 54 54 ALA CA C 51.377 0.15 1 599 54 54 ALA CB C 20.525 0.15 1 600 54 54 ALA N N 124.528 0.15 1 601 55 55 ASN H H 8.903 0.02 1 602 55 55 ASN HA H 4.598 0.02 1 603 55 55 ASN HB2 H 3.022 0.02 2 604 55 55 ASN HB3 H 2.973 0.02 2 605 55 55 ASN HD21 H 7.781 0.02 1 606 55 55 ASN HD22 H 7.038 0.02 1 607 55 55 ASN C C 174.075 0.15 1 608 55 55 ASN CA C 53.986 0.15 1 609 55 55 ASN CB C 37.654 0.15 1 610 55 55 ASN CG C 178.754 0.15 1 611 55 55 ASN N N 113.776 0.15 1 612 55 55 ASN ND2 N 114.312 0.15 1 613 56 56 LEU H H 8.543 0.02 1 614 56 56 LEU HA H 4.677 0.02 1 615 56 56 LEU HB2 H 1.848 0.02 2 616 56 56 LEU HB3 H 0.961 0.02 2 617 56 56 LEU HD1 H 0.865 0.02 1 618 56 56 LEU HD2 H 0.668 0.02 1 619 56 56 LEU HG H 1.542 0.02 1 620 56 56 LEU C C 176.806 0.15 1 621 56 56 LEU CA C 54.383 0.15 1 622 56 56 LEU CB C 45.328 0.15 1 623 56 56 LEU CD1 C 27.756 0.15 1 624 56 56 LEU CD2 C 21.881 0.15 1 625 56 56 LEU CG C 25.890 0.15 1 626 56 56 LEU N N 117.411 0.15 1 627 57 57 VAL H H 9.207 0.02 1 628 57 57 VAL HA H 4.633 0.02 1 629 57 57 VAL HB H 1.504 0.02 1 630 57 57 VAL HG1 H 0.410 0.02 1 631 57 57 VAL HG2 H 0.754 0.02 1 632 57 57 VAL C C 172.465 0.15 1 633 57 57 VAL CA C 59.970 0.15 1 634 57 57 VAL CB C 35.376 0.15 1 635 57 57 VAL CG1 C 21.245 0.15 1 636 57 57 VAL CG2 C 21.284 0.15 1 637 57 57 VAL N N 121.448 0.15 1 638 58 58 LEU H H 8.855 0.02 1 639 58 58 LEU HA H 4.763 0.02 1 640 58 58 LEU HB2 H 1.583 0.02 2 641 58 58 LEU HB3 H 0.990 0.02 2 642 58 58 LEU HD1 H 0.749 0.02 1 643 58 58 LEU HD2 H 0.589 0.02 1 644 58 58 LEU HG H 1.306 0.02 1 645 58 58 LEU C C 175.349 0.15 1 646 58 58 LEU CA C 52.286 0.15 1 647 58 58 LEU CB C 46.390 0.15 1 648 58 58 LEU CD1 C 24.750 0.15 1 649 58 58 LEU CD2 C 26.462 0.15 1 650 58 58 LEU CG C 26.930 0.15 1 651 58 58 LEU N N 124.476 0.15 1 652 59 59 LEU H H 9.265 0.02 1 653 59 59 LEU HA H 4.714 0.02 1 654 59 59 LEU HB2 H 1.444 0.02 2 655 59 59 LEU HB3 H 0.848 0.02 2 656 59 59 LEU HD1 H -0.321 0.02 1 657 59 59 LEU HD2 H -0.739 0.02 1 658 59 59 LEU HG H 0.844 0.02 1 659 59 59 LEU C C 175.262 0.15 1 660 59 59 LEU CA C 52.753 0.15 1 661 59 59 LEU CB C 42.431 0.15 1 662 59 59 LEU CD1 C 24.265 0.15 1 663 59 59 LEU CD2 C 20.074 0.15 1 664 59 59 LEU CG C 24.912 0.15 1 665 59 59 LEU N N 125.973 0.15 1 666 60 60 ALA H H 8.331 0.02 1 667 60 60 ALA HA H 4.739 0.02 1 668 60 60 ALA HB H 1.235 0.02 1 669 60 60 ALA C C 175.631 0.15 1 670 60 60 ALA CA C 50.320 0.15 1 671 60 60 ALA CB C 21.744 0.15 1 672 60 60 ALA N N 124.617 0.15 1 673 61 61 VAL H H 8.944 0.02 1 674 61 61 VAL HA H 4.244 0.02 1 675 61 61 VAL HB H 1.648 0.02 1 676 61 61 VAL HG1 H 0.836 0.02 1 677 61 61 VAL HG2 H 0.649 0.02 1 678 61 61 VAL C C 174.674 0.15 1 679 61 61 VAL CA C 60.770 0.15 1 680 61 61 VAL CB C 36.636 0.15 1 681 61 61 VAL CG1 C 21.326 0.15 1 682 61 61 VAL CG2 C 21.164 0.15 1 683 61 61 VAL N N 124.079 0.15 1 684 62 62 GLU H H 8.490 0.02 1 685 62 62 GLU HA H 4.551 0.02 1 686 62 62 GLU HB2 H 1.909 0.02 2 687 62 62 GLU HB3 H 1.909 0.02 2 688 62 62 GLU HG2 H 2.327 0.02 2 689 62 62 GLU HG3 H 2.272 0.02 2 690 62 62 GLU C C 177.700 0.15 1 691 62 62 GLU CA C 56.879 0.15 1 692 62 62 GLU CB C 29.372 0.15 1 693 62 62 GLU CG C 35.511 0.15 1 694 62 62 GLU N N 127.752 0.15 1 695 63 63 ALA H H 9.173 0.02 1 696 63 63 ALA HA H 3.991 0.02 1 697 63 63 ALA HB H 1.474 0.02 1 698 63 63 ALA C C 180.311 0.15 1 699 63 63 ALA CA C 54.850 0.15 1 700 63 63 ALA CB C 19.495 0.15 1 701 63 63 ALA N N 127.466 0.15 1 702 64 64 GLU H H 9.571 0.02 1 703 64 64 GLU HA H 4.146 0.02 1 704 64 64 GLU HB2 H 2.338 0.02 2 705 64 64 GLU HB3 H 1.980 0.02 2 706 64 64 GLU HG2 H 2.750 0.02 2 707 64 64 GLU HG3 H 2.389 0.02 2 708 64 64 GLU C C 177.102 0.15 1 709 64 64 GLU CA C 63.532 0.15 1 710 64 64 GLU CB C 25.742 0.15 1 711 64 64 GLU CG C 38.226 0.15 1 712 64 64 GLU N N 120.368 0.15 1 713 65 65 PRO HA H 4.440 0.02 1 714 65 65 PRO HB2 H 2.405 0.02 2 715 65 65 PRO HB3 H 1.856 0.02 2 716 65 65 PRO HD2 H 3.822 0.02 2 717 65 65 PRO HD3 H 3.467 0.02 2 718 65 65 PRO HG2 H 1.976 0.02 2 719 65 65 PRO HG3 H 1.905 0.02 2 720 65 65 PRO C C 177.332 0.15 1 721 65 65 PRO CA C 64.973 0.15 1 722 65 65 PRO CB C 31.341 0.15 1 723 65 65 PRO CD C 51.152 0.15 1 724 65 65 PRO CG C 27.934 0.15 1 725 66 66 LEU H H 7.412 0.02 1 726 66 66 LEU HA H 4.023 0.02 1 727 66 66 LEU HB2 H 2.034 0.02 2 728 66 66 LEU HB3 H 1.338 0.02 2 729 66 66 LEU HD1 H 0.908 0.02 1 730 66 66 LEU HD2 H 0.756 0.02 1 731 66 66 LEU HG H 2.046 0.02 1 732 66 66 LEU C C 178.533 0.15 1 733 66 66 LEU CA C 55.861 0.15 1 734 66 66 LEU CB C 41.349 0.15 1 735 66 66 LEU CD1 C 27.059 0.15 1 736 66 66 LEU CD2 C 21.923 0.15 1 737 66 66 LEU CG C 26.349 0.15 1 738 66 66 LEU N N 114.991 0.15 1 739 67 67 GLY H H 7.733 0.02 1 740 67 67 GLY HA2 H 4.018 0.02 2 741 67 67 GLY HA3 H 3.909 0.02 2 742 67 67 GLY C C 175.925 0.15 1 743 67 67 GLY CA C 46.054 0.15 1 744 67 67 GLY N N 104.242 0.15 1 745 68 68 GLU H H 8.887 0.02 1 746 68 68 GLU HA H 4.219 0.02 1 747 68 68 GLU HB2 H 2.160 0.02 2 748 68 68 GLU HB3 H 1.969 0.02 2 749 68 68 GLU HG2 H 2.331 0.02 2 750 68 68 GLU HG3 H 2.331 0.02 2 751 68 68 GLU C C 176.314 0.15 1 752 68 68 GLU CA C 57.652 0.15 1 753 68 68 GLU CB C 29.306 0.15 1 754 68 68 GLU CG C 36.431 0.15 1 755 68 68 GLU N N 121.253 0.15 1 756 69 69 ASP H H 7.630 0.02 1 757 69 69 ASP HA H 4.587 0.02 1 758 69 69 ASP HB2 H 2.612 0.02 2 759 69 69 ASP HB3 H 2.575 0.02 2 760 69 69 ASP C C 174.665 0.15 1 761 69 69 ASP CA C 56.078 0.15 1 762 69 69 ASP CB C 41.572 0.15 1 763 69 69 ASP N N 116.486 0.15 1 764 70 70 LEU H H 7.433 0.02 1 765 70 70 LEU HA H 4.854 0.02 1 766 70 70 LEU HB2 H 2.118 0.02 2 767 70 70 LEU HB3 H 0.982 0.02 2 768 70 70 LEU HD1 H 0.387 0.02 1 769 70 70 LEU HD2 H 0.833 0.02 1 770 70 70 LEU HG H 0.941 0.02 1 771 70 70 LEU C C 174.259 0.15 1 772 70 70 LEU CA C 53.281 0.15 1 773 70 70 LEU CB C 43.024 0.15 1 774 70 70 LEU CD1 C 23.634 0.15 1 775 70 70 LEU CD2 C 26.657 0.15 1 776 70 70 LEU CG C 27.067 0.15 1 777 70 70 LEU N N 121.585 0.15 1 778 71 71 LYS H H 9.114 0.02 1 779 71 71 LYS HA H 4.724 0.02 1 780 71 71 LYS HB2 H 1.685 0.02 2 781 71 71 LYS HB3 H 1.614 0.02 2 782 71 71 LYS HD2 H 1.479 0.02 2 783 71 71 LYS HD3 H 1.221 0.02 2 784 71 71 LYS HE2 H 2.674 0.02 2 785 71 71 LYS HE3 H 2.563 0.02 2 786 71 71 LYS HG2 H 1.272 0.02 2 787 71 71 LYS HG3 H 1.272 0.02 2 788 71 71 LYS C C 175.146 0.15 1 789 71 71 LYS CA C 54.024 0.15 1 790 71 71 LYS CB C 35.469 0.15 1 791 71 71 LYS CD C 28.739 0.15 1 792 71 71 LYS CE C 42.278 0.15 1 793 71 71 LYS CG C 25.046 0.15 1 794 71 71 LYS N N 126.179 0.15 1 795 72 72 TRP H H 8.981 0.02 1 796 72 72 TRP HA H 4.720 0.02 1 797 72 72 TRP HB2 H 3.009 0.02 2 798 72 72 TRP HB3 H 2.644 0.02 2 799 72 72 TRP HD1 H 7.191 0.02 1 800 72 72 TRP HE1 H 10.308 0.02 1 801 72 72 TRP HE3 H 6.919 0.02 1 802 72 72 TRP HH2 H 6.969 0.02 1 803 72 72 TRP HZ2 H 7.130 0.02 1 804 72 72 TRP HZ3 H 6.963 0.02 1 805 72 72 TRP C C 176.394 0.15 1 806 72 72 TRP CA C 55.876 0.15 1 807 72 72 TRP CB C 27.789 0.15 1 808 72 72 TRP CD1 C 127.868 0.15 1 809 72 72 TRP CE3 C 119.57 0.15 1 810 72 72 TRP CH2 C 123.464 0.15 1 811 72 72 TRP CZ2 C 113.986 0.15 1 812 72 72 TRP CZ3 C 121.30 0.15 1 813 72 72 TRP N N 125.904 0.15 1 814 72 72 TRP NE1 N 131.103 0.15 1 815 73 73 GLU H H 8.558 0.02 1 816 73 73 GLU HA H 4.762 0.02 1 817 73 73 GLU HB2 H 2.039 0.02 2 818 73 73 GLU HB3 H 1.614 0.02 2 819 73 73 GLU HG2 H 2.117 0.02 2 820 73 73 GLU HG3 H 1.948 0.02 2 821 73 73 GLU C C 175.459 0.15 1 822 73 73 GLU CA C 55.208 0.15 1 823 73 73 GLU CB C 32.615 0.15 1 824 73 73 GLU CG C 37.218 0.15 1 825 73 73 GLU N N 123.290 0.15 1 826 74 74 ALA H H 8.962 0.02 1 827 74 74 ALA HA H 4.738 0.02 1 828 74 74 ALA HB H 1.372 0.02 1 829 74 74 ALA C C 177.803 0.15 1 830 74 74 ALA CA C 52.246 0.15 1 831 74 74 ALA CB C 20.070 0.15 1 832 74 74 ALA N N 127.315 0.15 1 833 75 75 SER H H 8.762 0.02 1 834 75 75 SER HA H 4.850 0.02 1 835 75 75 SER HB2 H 4.275 0.02 2 836 75 75 SER HB3 H 4.125 0.02 2 837 75 75 SER C C 176.080 0.15 1 838 75 75 SER CA C 56.954 0.15 1 839 75 75 SER CB C 65.244 0.15 1 840 75 75 SER N N 117.745 0.15 1 841 76 76 ARG HA H 4.193 0.02 1 842 76 76 ARG HB2 H 1.982 0.02 2 843 76 76 ARG HB3 H 1.982 0.02 2 844 76 76 ARG HD2 H 3.264 0.02 2 845 76 76 ARG HD3 H 3.264 0.02 2 846 76 76 ARG HE H 7.246 0.02 1 847 76 76 ARG HG2 H 1.765 0.02 2 848 76 76 ARG HG3 H 1.765 0.02 2 849 76 76 ARG CA C 58.895 0.15 1 850 76 76 ARG CB C 29.877 0.15 1 851 76 76 ARG CD C 43.296 0.15 1 852 76 76 ARG CG C 27.326 0.15 1 853 77 77 GLY C C 175.277 0.15 1 854 78 78 GLY H H 8.045 0.02 1 855 78 78 GLY HA2 H 4.390 0.02 2 856 78 78 GLY HA3 H 3.786 0.02 2 857 78 78 GLY C C 173.503 0.15 1 858 78 78 GLY CA C 45.296 0.15 1 859 78 78 GLY N N 110.323 0.15 1 860 79 79 ALA H H 7.879 0.02 1 861 79 79 ALA HA H 4.357 0.02 1 862 79 79 ALA HB H 1.297 0.02 1 863 79 79 ALA C C 176.674 0.15 1 864 79 79 ALA CA C 52.151 0.15 1 865 79 79 ALA CB C 20.171 0.15 1 866 79 79 ALA N N 123.865 0.15 1 867 80 80 ARG H H 8.375 0.02 1 868 80 80 ARG HA H 4.629 0.02 1 869 80 80 ARG HB2 H 1.764 0.02 2 870 80 80 ARG HB3 H 1.529 0.02 2 871 80 80 ARG HD2 H 3.072 0.02 2 872 80 80 ARG HD3 H 3.072 0.02 2 873 80 80 ARG HE H 7.596 0.02 1 874 80 80 ARG HG2 H 1.690 0.02 2 875 80 80 ARG HG3 H 1.370 0.02 2 876 80 80 ARG C C 175.713 0.15 1 877 80 80 ARG CA C 55.622 0.15 1 878 80 80 ARG CB C 32.074 0.15 1 879 80 80 ARG CD C 43.521 0.15 1 880 80 80 ARG CG C 28.075 0.15 1 881 80 80 ARG N N 119.145 0.15 1 882 80 80 ARG NE N 83.632 0.15 1 883 81 81 PHE H H 8.722 0.02 1 884 81 81 PHE HA H 5.156 0.02 1 885 81 81 PHE HB2 H 3.198 0.02 2 886 81 81 PHE HB3 H 2.703 0.02 2 887 81 81 PHE HD1 H 7.550 0.02 1 888 81 81 PHE HD2 H 7.550 0.02 1 889 81 81 PHE HE1 H 7.370 0.02 1 890 81 81 PHE HE2 H 7.370 0.02 1 891 81 81 PHE HZ H 7.411 0.02 1 892 81 81 PHE C C 172.806 0.15 1 893 81 81 PHE CA C 54.950 0.15 1 894 81 81 PHE CB C 42.240 0.15 1 895 81 81 PHE CD1 C 132.441 0.15 1 896 81 81 PHE CD2 C 132.441 0.15 1 897 81 81 PHE CE1 C 131.496 0.15 1 898 81 81 PHE CE2 C 131.496 0.15 1 899 81 81 PHE CZ C 130.04 0.15 1 900 81 81 PHE N N 123.774 0.15 1 901 82 82 PRO HA H 3.635 0.02 1 902 82 82 PRO HB2 H 1.025 0.02 2 903 82 82 PRO HB3 H -0.394 0.02 2 904 82 82 PRO HD2 H 4.070 0.02 2 905 82 82 PRO HD3 H 3.719 0.02 2 906 82 82 PRO HG2 H 1.843 0.02 2 907 82 82 PRO HG3 H 1.337 0.02 2 908 82 82 PRO C C 174.511 0.15 1 909 82 82 PRO CA C 61.347 0.15 1 910 82 82 PRO CB C 29.495 0.15 1 911 82 82 PRO CD C 49.571 0.15 1 912 82 82 PRO CG C 26.047 0.15 1 913 83 83 HIS H H 8.831 0.02 1 914 83 83 HIS HA H 5.330 0.02 1 915 83 83 HIS HB2 H 3.014 0.02 2 916 83 83 HIS HB3 H 1.841 0.02 2 917 83 83 HIS HD2 H 7.093 0.02 1 918 83 83 HIS C C 172.952 0.15 1 919 83 83 HIS CA C 50.700 0.15 1 920 83 83 HIS CB C 33.238 0.15 1 921 83 83 HIS CD2 C 118.50 0.15 1 922 83 83 HIS N N 124.483 0.15 1 923 84 84 LEU H H 9.063 0.02 1 924 84 84 LEU HA H 5.163 0.02 1 925 84 84 LEU HB2 H 2.042 0.02 2 926 84 84 LEU HB3 H 1.001 0.02 2 927 84 84 LEU HD1 H 0.849 0.02 2 928 84 84 LEU HD2 H 0.769 0.02 2 929 84 84 LEU HG H 1.930 0.02 1 930 84 84 LEU C C 176.699 0.15 1 931 84 84 LEU CA C 53.829 0.15 1 932 84 84 LEU CB C 45.366 0.15 1 933 84 84 LEU CD1 C 27.038 0.15 2 934 84 84 LEU CD2 C 23.390 0.15 2 935 84 84 LEU CG C 27.035 0.15 1 936 84 84 LEU N N 125.218 0.15 1 937 85 85 TYR H H 9.058 0.02 1 938 85 85 TYR HA H 4.508 0.02 1 939 85 85 TYR HB2 H 3.572 0.02 2 940 85 85 TYR HB3 H 2.877 0.02 2 941 85 85 TYR HD1 H 7.213 0.02 1 942 85 85 TYR HD2 H 7.213 0.02 1 943 85 85 TYR HE1 H 6.526 0.02 1 944 85 85 TYR HE2 H 6.526 0.02 1 945 85 85 TYR C C 173.624 0.15 1 946 85 85 TYR CA C 60.034 0.15 1 947 85 85 TYR CB C 36.073 0.15 1 948 85 85 TYR CD1 C 133.090 0.15 1 949 85 85 TYR CD2 C 133.090 0.15 1 950 85 85 TYR CE1 C 117.770 0.15 1 951 85 85 TYR CE2 C 117.770 0.15 1 952 85 85 TYR N N 131.339 0.15 1 953 86 86 ARG H H 7.432 0.02 1 954 86 86 ARG HA H 4.682 0.02 1 955 86 86 ARG HB2 H 2.287 0.02 2 956 86 86 ARG HB3 H 1.724 0.02 2 957 86 86 ARG HD2 H 3.111 0.02 2 958 86 86 ARG HD3 H 3.035 0.02 2 959 86 86 ARG HE H 7.583 0.02 1 960 86 86 ARG HG2 H 1.415 0.02 2 961 86 86 ARG HG3 H 1.221 0.02 2 962 86 86 ARG C C 171.917 0.15 1 963 86 86 ARG CA C 54.953 0.15 1 964 86 86 ARG CB C 28.209 0.15 1 965 86 86 ARG CD C 43.652 0.15 1 966 86 86 ARG CG C 25.124 0.15 1 967 86 86 ARG N N 114.399 0.15 1 968 86 86 ARG NE N 83.363 0.15 1 969 87 87 PRO HA H 4.303 0.02 1 970 87 87 PRO HB2 H 1.747 0.02 2 971 87 87 PRO HB3 H 1.501 0.02 2 972 87 87 PRO HD2 H 3.742 0.02 2 973 87 87 PRO HD3 H 3.540 0.02 2 974 87 87 PRO HG2 H 1.988 0.02 2 975 87 87 PRO HG3 H 1.915 0.02 2 976 87 87 PRO C C 175.771 0.15 1 977 87 87 PRO CA C 63.497 0.15 1 978 87 87 PRO CB C 32.253 0.15 1 979 87 87 PRO CD C 50.636 0.15 1 980 87 87 PRO CG C 27.829 0.15 1 981 88 88 LEU H H 8.095 0.02 1 982 88 88 LEU HA H 4.286 0.02 1 983 88 88 LEU HB2 H 2.087 0.02 2 984 88 88 LEU HB3 H 1.291 0.02 2 985 88 88 LEU HD1 H 0.900 0.02 1 986 88 88 LEU HD2 H 0.642 0.02 1 987 88 88 LEU HG H 1.677 0.02 1 988 88 88 LEU C C 175.946 0.15 1 989 88 88 LEU CA C 53.675 0.15 1 990 88 88 LEU CB C 45.548 0.15 1 991 88 88 LEU CD1 C 24.102 0.15 1 992 88 88 LEU CD2 C 26.185 0.15 1 993 88 88 LEU CG C 26.272 0.15 1 994 88 88 LEU N N 125.942 0.15 1 995 89 89 LEU H H 9.224 0.02 1 996 89 89 LEU HA H 4.561 0.02 1 997 89 89 LEU HB2 H 1.707 0.02 2 998 89 89 LEU HB3 H 1.707 0.02 2 999 89 89 LEU HD1 H 0.864 0.02 1 1000 89 89 LEU HD2 H 0.850 0.02 1 1001 89 89 LEU HG H 1.712 0.02 1 1002 89 89 LEU C C 179.295 0.15 1 1003 89 89 LEU CA C 55.212 0.15 1 1004 89 89 LEU CB C 41.460 0.15 1 1005 89 89 LEU CD1 C 25.624 0.15 1 1006 89 89 LEU CD2 C 22.553 0.15 1 1007 89 89 LEU CG C 27.145 0.15 1 1008 89 89 LEU N N 128.295 0.15 1 1009 90 90 VAL H H 7.665 0.02 1 1010 90 90 VAL HA H 3.785 0.02 1 1011 90 90 VAL HB H 1.948 0.02 1 1012 90 90 VAL HG1 H 0.896 0.02 1 1013 90 90 VAL HG2 H 0.715 0.02 1 1014 90 90 VAL C C 178.510 0.15 1 1015 90 90 VAL CA C 66.833 0.15 1 1016 90 90 VAL CB C 31.330 0.15 1 1017 90 90 VAL CG1 C 21.165 0.15 1 1018 90 90 VAL CG2 C 22.449 0.15 1 1019 90 90 VAL N N 122.696 0.15 1 1020 91 91 SER H H 8.134 0.02 1 1021 91 91 SER HA H 4.280 0.02 1 1022 91 91 SER HB2 H 4.083 0.02 2 1023 91 91 SER HB3 H 3.828 0.02 2 1024 91 91 SER C C 175.328 0.15 1 1025 91 91 SER CA C 59.822 0.15 1 1026 91 91 SER CB C 62.512 0.15 1 1027 91 91 SER N N 112.443 0.15 1 1028 92 92 GLU H H 7.598 0.02 1 1029 92 92 GLU HA H 4.221 0.02 1 1030 92 92 GLU HB2 H 2.549 0.02 2 1031 92 92 GLU HB3 H 2.081 0.02 2 1032 92 92 GLU HG2 H 2.258 0.02 2 1033 92 92 GLU HG3 H 2.258 0.02 2 1034 92 92 GLU C C 175.722 0.15 1 1035 92 92 GLU CA C 56.594 0.15 1 1036 92 92 GLU CB C 29.511 0.15 1 1037 92 92 GLU CG C 38.193 0.15 1 1038 92 92 GLU N N 120.359 0.15 1 1039 93 93 VAL H H 7.486 0.02 1 1040 93 93 VAL HA H 4.046 0.02 1 1041 93 93 VAL HB H 2.455 0.02 1 1042 93 93 VAL HG1 H 0.834 0.02 1 1043 93 93 VAL HG2 H 0.975 0.02 1 1044 93 93 VAL C C 176.093 0.15 1 1045 93 93 VAL CA C 63.242 0.15 1 1046 93 93 VAL CB C 32.306 0.15 1 1047 93 93 VAL CG1 C 22.491 0.15 1 1048 93 93 VAL CG2 C 22.666 0.15 1 1049 93 93 VAL N N 121.222 0.15 1 1050 94 94 THR H H 9.003 0.02 1 1051 94 94 THR HA H 4.264 0.02 1 1052 94 94 THR HB H 3.969 0.02 1 1053 94 94 THR HG2 H 1.212 0.02 1 1054 94 94 THR C C 174.664 0.15 1 1055 94 94 THR CA C 64.438 0.15 1 1056 94 94 THR CB C 69.317 0.15 1 1057 94 94 THR CG2 C 22.005 0.15 1 1058 94 94 THR N N 124.794 0.15 1 1059 95 95 ARG H H 7.514 0.02 1 1060 95 95 ARG HA H 4.646 0.02 1 1061 95 95 ARG HB2 H 1.769 0.02 2 1062 95 95 ARG HB3 H 1.769 0.02 2 1063 95 95 ARG HD2 H 3.201 0.02 2 1064 95 95 ARG HD3 H 3.201 0.02 2 1065 95 95 ARG HE H 7.409 0.02 1 1066 95 95 ARG HG2 H 1.565 0.02 2 1067 95 95 ARG HG3 H 1.490 0.02 2 1068 95 95 ARG C C 172.989 0.15 1 1069 95 95 ARG CA C 55.872 0.15 1 1070 95 95 ARG CB C 33.789 0.15 1 1071 95 95 ARG CD C 43.369 0.15 1 1072 95 95 ARG CG C 27.594 0.15 1 1073 95 95 ARG N N 118.660 0.15 1 1074 95 95 ARG NE N 84.585 0.15 1 1075 96 96 GLU H H 8.545 0.02 1 1076 96 96 GLU HA H 5.329 0.02 1 1077 96 96 GLU HB2 H 1.690 0.02 2 1078 96 96 GLU HB3 H 1.650 0.02 2 1079 96 96 GLU HG2 H 2.183 0.02 2 1080 96 96 GLU HG3 H 2.028 0.02 2 1081 96 96 GLU C C 174.480 0.15 1 1082 96 96 GLU CA C 53.415 0.15 1 1083 96 96 GLU CB C 33.592 0.15 1 1084 96 96 GLU CG C 35.515 0.15 1 1085 96 96 GLU N N 121.828 0.15 1 1086 97 97 ALA H H 8.276 0.02 1 1087 97 97 ALA HA H 4.537 0.02 1 1088 97 97 ALA HB H 0.854 0.02 1 1089 97 97 ALA C C 175.233 0.15 1 1090 97 97 ALA CA C 51.368 0.15 1 1091 97 97 ALA CB C 22.101 0.15 1 1092 97 97 ALA N N 123.211 0.15 1 1093 98 98 ASP H H 8.399 0.02 1 1094 98 98 ASP HA H 4.850 0.02 1 1095 98 98 ASP HB2 H 2.725 0.02 2 1096 98 98 ASP HB3 H 2.461 0.02 2 1097 98 98 ASP C C 176.085 0.15 1 1098 98 98 ASP CA C 54.824 0.15 1 1099 98 98 ASP CB C 41.694 0.15 1 1100 98 98 ASP N N 122.093 0.15 1 1101 99 99 LEU H H 7.854 0.02 1 1102 99 99 LEU HA H 4.766 0.02 1 1103 99 99 LEU HB2 H 1.692 0.02 2 1104 99 99 LEU HB3 H 1.036 0.02 2 1105 99 99 LEU HD1 H 0.521 0.02 1 1106 99 99 LEU HD2 H 0.622 0.02 1 1107 99 99 LEU HG H 1.376 0.02 1 1108 99 99 LEU C C 176.250 0.15 1 1109 99 99 LEU CA C 53.544 0.15 1 1110 99 99 LEU CB C 44.229 0.15 1 1111 99 99 LEU CD1 C 25.776 0.15 1 1112 99 99 LEU CD2 C 23.449 0.15 1 1113 99 99 LEU CG C 25.957 0.15 1 1114 99 99 LEU N N 120.272 0.15 1 1115 100 100 ASP H H 9.215 0.02 1 1116 100 100 ASP HA H 4.935 0.02 1 1117 100 100 ASP HB2 H 2.709 0.02 2 1118 100 100 ASP HB3 H 2.582 0.02 2 1119 100 100 ASP C C 174.956 0.15 1 1120 100 100 ASP CA C 52.684 0.15 1 1121 100 100 ASP CB C 43.362 0.15 1 1122 100 100 ASP N N 123.325 0.15 1 1123 101 101 LEU H H 8.526 0.02 1 1124 101 101 LEU HA H 4.639 0.02 1 1125 101 101 LEU HB2 H 1.812 0.02 2 1126 101 101 LEU HB3 H 1.146 0.02 2 1127 101 101 LEU HD1 H 0.719 0.02 1 1128 101 101 LEU HD2 H 0.653 0.02 1 1129 101 101 LEU HG H 1.655 0.02 1 1130 101 101 LEU C C 178.204 0.15 1 1131 101 101 LEU CA C 53.490 0.15 1 1132 101 101 LEU CB C 44.374 0.15 1 1133 101 101 LEU CD1 C 24.516 0.15 1 1134 101 101 LEU CD2 C 21.139 0.15 1 1135 101 101 LEU CG C 26.790 0.15 1 1136 101 101 LEU N N 118.539 0.15 1 1137 102 102 ASP H H 8.029 0.02 1 1138 102 102 ASP HA H 4.615 0.02 1 1139 102 102 ASP HB2 H 3.348 0.02 2 1140 102 102 ASP HB3 H 2.611 0.02 2 1141 102 102 ASP C C 178.176 0.15 1 1142 102 102 ASP CA C 52.297 0.15 1 1143 102 102 ASP CB C 41.108 0.15 1 1144 102 102 ASP N N 121.008 0.15 1 1145 103 103 ALA H H 8.384 0.02 1 1146 103 103 ALA HA H 4.099 0.02 1 1147 103 103 ALA HB H 1.417 0.02 1 1148 103 103 ALA C C 178.527 0.15 1 1149 103 103 ALA CA C 54.648 0.15 1 1150 103 103 ALA CB C 18.604 0.15 1 1151 103 103 ALA N N 120.139 0.15 1 1152 104 104 ASP H H 8.033 0.02 1 1153 104 104 ASP HA H 4.811 0.02 1 1154 104 104 ASP HB2 H 2.834 0.02 2 1155 104 104 ASP HB3 H 2.673 0.02 2 1156 104 104 ASP C C 176.113 0.15 1 1157 104 104 ASP CA C 54.077 0.15 1 1158 104 104 ASP CB C 41.899 0.15 1 1159 104 104 ASP N N 116.590 0.15 1 1160 105 105 GLY H H 8.196 0.02 1 1161 105 105 GLY HA2 H 4.293 0.02 2 1162 105 105 GLY HA3 H 3.657 0.02 2 1163 105 105 GLY C C 173.635 0.15 1 1164 105 105 GLY CA C 45.741 0.15 1 1165 105 105 GLY N N 107.882 0.15 1 1166 106 106 VAL H H 8.886 0.02 1 1167 106 106 VAL HA H 4.082 0.02 1 1168 106 106 VAL HB H 2.304 0.02 1 1169 106 106 VAL HG1 H 0.849 0.02 1 1170 106 106 VAL HG2 H 0.904 0.02 1 1171 106 106 VAL C C 175.529 0.15 1 1172 106 106 VAL CA C 61.360 0.15 1 1173 106 106 VAL CB C 32.373 0.15 1 1174 106 106 VAL CG1 C 20.394 0.15 1 1175 106 106 VAL CG2 C 22.470 0.15 1 1176 106 106 VAL N N 125.585 0.15 1 1177 107 107 PRO HA H 4.737 0.02 1 1178 107 107 PRO HB2 H 1.963 0.02 2 1179 107 107 PRO HB3 H 1.576 0.02 2 1180 107 107 PRO HD2 H 4.206 0.02 2 1181 107 107 PRO HD3 H 3.179 0.02 2 1182 107 107 PRO HG2 H 1.890 0.02 2 1183 107 107 PRO HG3 H 1.753 0.02 2 1184 107 107 PRO C C 176.029 0.15 1 1185 107 107 PRO CA C 62.674 0.15 1 1186 107 107 PRO CB C 31.789 0.15 1 1187 107 107 PRO CD C 51.318 0.15 1 1188 107 107 PRO CG C 28.235 0.15 1 1189 108 108 GLN H H 8.563 0.02 1 1190 108 108 GLN HA H 4.498 0.02 1 1191 108 108 GLN HB2 H 2.146 0.02 2 1192 108 108 GLN HB3 H 2.058 0.02 2 1193 108 108 GLN HE21 H 7.180 0.02 1 1194 108 108 GLN HE22 H 6.986 0.02 1 1195 108 108 GLN HG2 H 2.429 0.02 2 1196 108 108 GLN HG3 H 2.429 0.02 2 1197 108 108 GLN C C 176.218 0.15 1 1198 108 108 GLN CA C 54.901 0.15 1 1199 108 108 GLN CB C 29.514 0.15 1 1200 108 108 GLN CD C 180.223 0.15 1 1201 108 108 GLN CG C 33.990 0.15 1 1202 108 108 GLN N N 122.641 0.15 1 1203 108 108 GLN NE2 N 114.932 0.15 1 1204 109 109 LEU H H 8.853 0.02 1 1205 109 109 LEU HA H 4.330 0.02 1 1206 109 109 LEU HB2 H 1.574 0.02 2 1207 109 109 LEU HB3 H 1.491 0.02 2 1208 109 109 LEU HD1 H 0.583 0.02 1 1209 109 109 LEU HD2 H 0.519 0.02 1 1210 109 109 LEU HG H 1.502 0.02 1 1211 109 109 LEU C C 178.151 0.15 1 1212 109 109 LEU CA C 56.522 0.15 1 1213 109 109 LEU CB C 41.883 0.15 1 1214 109 109 LEU CD1 C 26.160 0.15 1 1215 109 109 LEU CD2 C 26.725 0.15 1 1216 109 109 LEU CG C 29.942 0.15 1 1217 109 109 LEU N N 125.974 0.15 1 1218 110 110 GLY H H 8.809 0.02 1 1219 110 110 GLY HA2 H 3.952 0.02 2 1220 110 110 GLY HA3 H 3.551 0.02 2 1221 110 110 GLY C C 176.002 0.15 1 1222 110 110 GLY CA C 48.748 0.15 1 1223 110 110 GLY N N 109.442 0.15 1 1224 111 111 ASP H H 8.674 0.02 1 1225 111 111 ASP HA H 4.317 0.02 1 1226 111 111 ASP HB2 H 2.336 0.02 2 1227 111 111 ASP HB3 H 1.946 0.02 2 1228 111 111 ASP C C 177.159 0.15 1 1229 111 111 ASP CA C 56.239 0.15 1 1230 111 111 ASP CB C 39.791 0.15 1 1231 111 111 ASP N N 119.503 0.15 1 1232 112 112 HIS H H 7.471 0.02 1 1233 112 112 HIS HA H 4.481 0.02 1 1234 112 112 HIS HB2 H 2.952 0.02 2 1235 112 112 HIS HB3 H 2.650 0.02 2 1236 112 112 HIS HD2 H 6.855 0.02 1 1237 112 112 HIS HE1 H 7.833 0.02 1 1238 112 112 HIS C C 177.121 0.15 1 1239 112 112 HIS CA C 56.692 0.15 1 1240 112 112 HIS CB C 31.648 0.15 1 1241 112 112 HIS CD2 C 118.178 0.15 1 1242 112 112 HIS CE1 C 139.52 0.15 1 1243 112 112 HIS N N 116.681 0.15 1 1244 113 113 LEU H H 7.526 0.02 1 1245 113 113 LEU HA H 4.148 0.02 1 1246 113 113 LEU HB2 H 1.594 0.02 2 1247 113 113 LEU HB3 H 1.357 0.02 2 1248 113 113 LEU HD1 H 0.689 0.02 1 1249 113 113 LEU HD2 H 0.117 0.02 1 1250 113 113 LEU HG H 1.483 0.02 1 1251 113 113 LEU C C 177.363 0.15 1 1252 113 113 LEU CA C 55.509 0.15 1 1253 113 113 LEU CB C 42.009 0.15 1 1254 113 113 LEU CD1 C 25.942 0.15 1 1255 113 113 LEU CD2 C 21.531 0.15 1 1256 113 113 LEU CG C 26.065 0.15 1 1257 113 113 LEU N N 118.976 0.15 1 1258 114 114 ALA H H 7.648 0.02 1 1259 114 114 ALA HA H 4.227 0.02 1 1260 114 114 ALA HB H 1.373 0.02 1 1261 114 114 ALA C C 177.692 0.15 1 1262 114 114 ALA CA C 52.828 0.15 1 1263 114 114 ALA CB C 18.497 0.15 1 1264 114 114 ALA N N 121.893 0.15 1 1265 115 115 LEU H H 7.764 0.02 1 1266 115 115 LEU HA H 4.146 0.02 1 1267 115 115 LEU HB2 H 1.632 0.02 2 1268 115 115 LEU HB3 H 1.487 0.02 2 1269 115 115 LEU HD1 H 0.895 0.02 1 1270 115 115 LEU HD2 H 0.809 0.02 1 1271 115 115 LEU HG H 1.644 0.02 1 1272 115 115 LEU C C 177.819 0.15 1 1273 115 115 LEU CA C 55.771 0.15 1 1274 115 115 LEU CB C 42.000 0.15 1 1275 115 115 LEU CD1 C 25.072 0.15 1 1276 115 115 LEU CD2 C 23.070 0.15 1 1277 115 115 LEU CG C 26.714 0.15 1 1278 115 115 LEU N N 119.576 0.15 1 1279 116 116 GLU H H 8.095 0.02 1 1280 116 116 GLU HA H 4.145 0.02 1 1281 116 116 GLU HB2 H 1.904 0.02 2 1282 116 116 GLU HB3 H 1.904 0.02 2 1283 116 116 GLU HG2 H 2.235 0.02 2 1284 116 116 GLU HG3 H 2.116 0.02 2 1285 116 116 GLU C C 176.361 0.15 1 1286 116 116 GLU CA C 56.975 0.15 1 1287 116 116 GLU CB C 30.137 0.15 1 1288 116 116 GLU CG C 36.209 0.15 1 1289 116 116 GLU N N 119.657 0.15 1 stop_ save_