data_11042 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assigned chemical shifts of RelE ; _BMRB_accession_number 11042 _BMRB_flat_file_name bmr11042.str _Entry_type original _Submission_date 2008-04-08 _Accession_date 2008-04-08 _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 Suzuki Sakura . . 2 Kawazoe Masahito . . 3 Kaminishi Tatsuya . . 4 Takemoto Chie . . 5 Muto Yutaka . . 6 Shirouzu Mikako . . 7 Yokoyama Shigeyuki . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 554 "13C chemical shifts" 417 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-11 original author . stop_ _Original_release_date 2010-03-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title . _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 Suzuki Sakura . . 2 Kawazoe Masahito . . 3 Kaminishi Tatsuya . . 4 Takemoto Chie . . 5 Muto Yutaka . . 6 Shirouzu Mikako . . 7 Yokoyama Shigeyuki . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RelE _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RelE $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RelE _Molecular_mass 10745.523 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MGYRIEFDPRAEKELEKLDR EVARRILRFLRERVATLEDP RSLGEPLRGPELGRFWKYRV GDYRLICHIQDREATVLVLR VGHARDVYR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 TYR 4 ARG 5 ILE 6 GLU 7 PHE 8 ASP 9 PRO 10 ARG 11 ALA 12 GLU 13 LYS 14 GLU 15 LEU 16 GLU 17 LYS 18 LEU 19 ASP 20 ARG 21 GLU 22 VAL 23 ALA 24 ARG 25 ARG 26 ILE 27 LEU 28 ARG 29 PHE 30 LEU 31 ARG 32 GLU 33 ARG 34 VAL 35 ALA 36 THR 37 LEU 38 GLU 39 ASP 40 PRO 41 ARG 42 SER 43 LEU 44 GLY 45 GLU 46 PRO 47 LEU 48 ARG 49 GLY 50 PRO 51 GLU 52 LEU 53 GLY 54 ARG 55 PHE 56 TRP 57 LYS 58 TYR 59 ARG 60 VAL 61 GLY 62 ASP 63 TYR 64 ARG 65 LEU 66 ILE 67 CYS 68 HIS 69 ILE 70 GLN 71 ASP 72 ARG 73 GLU 74 ALA 75 THR 76 VAL 77 LEU 78 VAL 79 LEU 80 ARG 81 VAL 82 GLY 83 HIS 84 ALA 85 ARG 86 ASP 87 VAL 88 TYR 89 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 2KHE "Solution Structure Of The Bacterial Toxin Rele From Thermus Thermophilus Hb8" 100.00 89 100.00 100.00 2.69e-54 DBJ BAD12123 "toxin-like protein [Thermus thermophilus HB8]" 100.00 89 98.88 98.88 3.05e-53 DBJ BAD72060 "toxin-like protein [Thermus thermophilus HB8]" 100.00 89 98.88 98.88 3.05e-53 REF NP_990873 "toxin-like protein [Thermus thermophilus HB8]" 100.00 89 98.88 98.88 3.05e-53 REF WP_011171672 "translation repressor RelE [Thermus thermophilus]" 100.00 89 98.88 98.88 3.05e-53 REF WP_011279285 "toxin-like protein [Thermus thermophilus]" 100.00 89 97.75 97.75 3.25e-52 REF YP_001688116 "toxin-like protein [Thermus thermophilus]" 100.00 89 97.75 97.75 3.25e-52 REF YP_145503 "toxin-like protein [Thermus thermophilus HB8]" 100.00 89 98.88 98.88 3.05e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Thermus thermophilus' 274 Bacteria . Thermus thermophilus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . pET11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.4 mM '[U-100% 13C; U-100% 15N]' d-Tris-HCl 20 mM [U-2H] 'sodium chloride' 100 mM 'natural abundance' d-DTT 5 mM [U-2H] H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20060702 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9839 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Olivia _Saveframe_category software _Name Olivia _Version 1.14.3 loop_ _Vendor _Address _Electronic_address 'Yokochi, M' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 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 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis . C 13 . ppm 0 . direct . . . . H 1 . ppm 0 . direct . . . . N 15 . ppm 0 . direct . . . 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_ _Software_label $Kujira stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RelE _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 GLY CA C 43.490 0.300 1 2 2 2 GLY HA2 H 3.883 0.030 1 3 2 2 GLY HA3 H 3.883 0.030 1 4 2 2 GLY C C 170.196 0.300 1 5 3 3 TYR N N 125.625 0.300 1 6 3 3 TYR H H 9.660 0.030 1 7 3 3 TYR CA C 56.329 0.300 1 8 3 3 TYR HA H 4.585 0.030 1 9 3 3 TYR CB C 38.260 0.300 1 10 3 3 TYR HB2 H 2.895 0.030 2 11 3 3 TYR HB3 H 2.585 0.030 2 12 3 3 TYR CD1 C 131.227 0.300 1 13 3 3 TYR HD1 H 6.806 0.030 1 14 3 3 TYR CD2 C 131.227 0.300 1 15 3 3 TYR HD2 H 6.806 0.030 1 16 3 3 TYR CE1 C 117.894 0.300 1 17 3 3 TYR HE1 H 6.578 0.030 1 18 3 3 TYR CE2 C 117.894 0.300 1 19 3 3 TYR HE2 H 6.578 0.030 1 20 3 3 TYR C C 175.483 0.300 1 21 4 4 ARG N N 119.206 0.300 1 22 4 4 ARG H H 8.505 0.030 1 23 4 4 ARG CA C 55.421 0.300 1 24 4 4 ARG HA H 4.439 0.030 1 25 4 4 ARG CB C 31.632 0.300 1 26 4 4 ARG HB2 H 1.907 0.030 1 27 4 4 ARG HB3 H 1.907 0.030 1 28 4 4 ARG CG C 27.811 0.300 1 29 4 4 ARG HG2 H 1.670 0.030 1 30 4 4 ARG HG3 H 1.670 0.030 1 31 4 4 ARG CD C 43.568 0.300 1 32 4 4 ARG HD2 H 3.216 0.030 1 33 4 4 ARG HD3 H 3.216 0.030 1 34 4 4 ARG C C 174.962 0.300 1 35 5 5 ILE N N 122.431 0.300 1 36 5 5 ILE H H 8.552 0.030 1 37 5 5 ILE CA C 58.547 0.300 1 38 5 5 ILE HA H 4.767 0.030 1 39 5 5 ILE CB C 36.603 0.300 1 40 5 5 ILE HB H 2.049 0.030 1 41 5 5 ILE CG1 C 26.940 0.300 1 42 5 5 ILE HG12 H 1.140 0.030 2 43 5 5 ILE HG13 H 1.661 0.030 2 44 5 5 ILE CG2 C 18.350 0.300 1 45 5 5 ILE HG2 H 0.608 0.030 1 46 5 5 ILE CD1 C 9.281 0.300 1 47 5 5 ILE HD1 H 0.528 0.030 1 48 5 5 ILE C C 175.894 0.300 1 49 6 6 GLU N N 128.184 0.300 1 50 6 6 GLU H H 8.857 0.030 1 51 6 6 GLU CA C 54.200 0.300 1 52 6 6 GLU HA H 4.759 0.030 1 53 6 6 GLU CB C 34.239 0.300 1 54 6 6 GLU HB2 H 1.618 0.030 2 55 6 6 GLU HB3 H 1.889 0.030 2 56 6 6 GLU CG C 36.262 0.300 1 57 6 6 GLU HG2 H 2.229 0.030 2 58 6 6 GLU HG3 H 2.096 0.030 2 59 6 6 GLU C C 174.000 0.300 1 60 7 7 PHE N N 121.012 0.300 1 61 7 7 PHE H H 9.359 0.030 1 62 7 7 PHE CA C 57.224 0.300 1 63 7 7 PHE HA H 4.824 0.030 1 64 7 7 PHE CB C 41.056 0.300 1 65 7 7 PHE HB2 H 2.997 0.030 2 66 7 7 PHE HB3 H 2.828 0.030 2 67 7 7 PHE CD1 C 131.116 0.300 1 68 7 7 PHE HD1 H 7.083 0.030 1 69 7 7 PHE CD2 C 131.116 0.300 1 70 7 7 PHE HD2 H 7.083 0.030 1 71 7 7 PHE CE1 C 130.985 0.300 1 72 7 7 PHE HE1 H 7.062 0.030 1 73 7 7 PHE CE2 C 130.985 0.300 1 74 7 7 PHE HE2 H 7.062 0.030 1 75 7 7 PHE CZ C 129.306 0.300 1 76 7 7 PHE HZ H 6.953 0.030 1 77 7 7 PHE C C 176.025 0.300 1 78 8 8 ASP N N 126.849 0.300 1 79 8 8 ASP H H 8.941 0.030 1 80 8 8 ASP CA C 52.881 0.300 1 81 8 8 ASP HA H 4.968 0.030 1 82 8 8 ASP CB C 44.888 0.300 1 83 8 8 ASP HB2 H 2.959 0.030 2 84 8 8 ASP HB3 H 2.812 0.030 2 85 8 8 ASP C C 175.329 0.300 1 86 9 9 PRO CA C 66.027 0.300 1 87 9 9 PRO HA H 4.494 0.030 1 88 9 9 PRO CB C 32.285 0.300 1 89 9 9 PRO HB2 H 2.473 0.030 2 90 9 9 PRO HB3 H 1.990 0.030 2 91 9 9 PRO CG C 27.854 0.300 1 92 9 9 PRO HG2 H 2.182 0.030 2 93 9 9 PRO HG3 H 2.144 0.030 2 94 9 9 PRO CD C 50.956 0.300 1 95 9 9 PRO HD2 H 3.933 0.030 2 96 9 9 PRO HD3 H 3.821 0.030 2 97 9 9 PRO C C 179.079 0.300 1 98 10 10 ARG N N 118.327 0.300 1 99 10 10 ARG H H 9.159 0.030 1 100 10 10 ARG CA C 59.704 0.300 1 101 10 10 ARG HA H 4.095 0.030 1 102 10 10 ARG CB C 29.956 0.300 1 103 10 10 ARG HB2 H 1.990 0.030 2 104 10 10 ARG HB3 H 2.063 0.030 2 105 10 10 ARG CG C 27.137 0.300 1 106 10 10 ARG HG2 H 1.762 0.030 2 107 10 10 ARG HG3 H 1.716 0.030 2 108 10 10 ARG CD C 43.750 0.300 1 109 10 10 ARG HD2 H 3.246 0.030 1 110 10 10 ARG HD3 H 3.246 0.030 1 111 10 10 ARG C C 178.923 0.300 1 112 11 11 ALA N N 121.832 0.300 1 113 11 11 ALA H H 7.343 0.030 1 114 11 11 ALA CA C 54.183 0.300 1 115 11 11 ALA HA H 4.616 0.030 1 116 11 11 ALA CB C 19.241 0.300 1 117 11 11 ALA HB H 1.529 0.030 1 118 11 11 ALA C C 179.803 0.300 1 119 12 12 GLU N N 117.677 0.300 1 120 12 12 GLU H H 8.120 0.030 1 121 12 12 GLU CA C 60.107 0.300 1 122 12 12 GLU HA H 3.720 0.030 1 123 12 12 GLU CB C 29.872 0.300 1 124 12 12 GLU HB2 H 2.074 0.030 1 125 12 12 GLU HB3 H 2.074 0.030 1 126 12 12 GLU CG C 36.892 0.300 1 127 12 12 GLU HG2 H 1.962 0.030 2 128 12 12 GLU HG3 H 2.163 0.030 2 129 12 12 GLU C C 178.994 0.300 1 130 13 13 LYS N N 118.152 0.300 1 131 13 13 LYS H H 7.578 0.030 1 132 13 13 LYS CA C 58.587 0.300 1 133 13 13 LYS HA H 4.084 0.030 1 134 13 13 LYS CB C 31.848 0.300 1 135 13 13 LYS HB2 H 1.915 0.030 2 136 13 13 LYS HB3 H 2.013 0.030 2 137 13 13 LYS CG C 24.990 0.300 1 138 13 13 LYS HG2 H 1.638 0.030 2 139 13 13 LYS HG3 H 1.559 0.030 2 140 13 13 LYS CD C 28.551 0.300 1 141 13 13 LYS HD2 H 1.659 0.030 1 142 13 13 LYS HD3 H 1.659 0.030 1 143 13 13 LYS CE C 42.293 0.300 1 144 13 13 LYS HE2 H 3.013 0.030 1 145 13 13 LYS HE3 H 3.013 0.030 1 146 13 13 LYS C C 179.603 0.300 1 147 14 14 GLU N N 119.821 0.300 1 148 14 14 GLU H H 7.949 0.030 1 149 14 14 GLU CA C 59.544 0.300 1 150 14 14 GLU HA H 3.979 0.030 1 151 14 14 GLU CB C 29.669 0.300 1 152 14 14 GLU HB2 H 2.541 0.030 2 153 14 14 GLU HB3 H 2.159 0.030 2 154 14 14 GLU CG C 37.545 0.300 1 155 14 14 GLU HG2 H 2.380 0.030 2 156 14 14 GLU HG3 H 2.647 0.030 2 157 14 14 GLU C C 180.554 0.300 1 158 15 15 LEU N N 120.563 0.300 1 159 15 15 LEU H H 8.359 0.030 1 160 15 15 LEU CA C 58.111 0.300 1 161 15 15 LEU HA H 3.841 0.030 1 162 15 15 LEU CB C 42.236 0.300 1 163 15 15 LEU HB2 H 1.708 0.030 1 164 15 15 LEU HB3 H 1.708 0.030 1 165 15 15 LEU CG C 26.870 0.300 1 166 15 15 LEU HG H 1.673 0.030 1 167 15 15 LEU CD1 C 25.329 0.300 2 168 15 15 LEU HD1 H 0.715 0.030 1 169 15 15 LEU CD2 C 25.487 0.300 2 170 15 15 LEU HD2 H 0.804 0.030 1 171 15 15 LEU C C 178.870 0.300 1 172 16 16 GLU N N 116.318 0.300 1 173 16 16 GLU H H 7.533 0.030 1 174 16 16 GLU CA C 58.295 0.300 1 175 16 16 GLU HA H 3.983 0.030 1 176 16 16 GLU CB C 29.946 0.300 1 177 16 16 GLU HB2 H 2.137 0.030 1 178 16 16 GLU HB3 H 2.137 0.030 1 179 16 16 GLU CG C 36.477 0.300 1 180 16 16 GLU HG2 H 2.295 0.030 2 181 16 16 GLU HG3 H 2.449 0.030 2 182 16 16 GLU C C 177.074 0.300 1 183 17 17 LYS N N 115.180 0.300 1 184 17 17 LYS H H 7.138 0.030 1 185 17 17 LYS CA C 56.183 0.300 1 186 17 17 LYS HA H 4.305 0.030 1 187 17 17 LYS CB C 33.200 0.300 1 188 17 17 LYS HB2 H 2.040 0.030 2 189 17 17 LYS HB3 H 1.842 0.030 2 190 17 17 LYS CG C 25.092 0.300 1 191 17 17 LYS HG2 H 1.673 0.030 2 192 17 17 LYS HG3 H 1.564 0.030 2 193 17 17 LYS CD C 28.990 0.300 1 194 17 17 LYS HD2 H 1.719 0.030 1 195 17 17 LYS HD3 H 1.719 0.030 1 196 17 17 LYS CE C 42.195 0.300 1 197 17 17 LYS HE2 H 3.005 0.030 1 198 17 17 LYS HE3 H 3.005 0.030 1 199 17 17 LYS C C 177.264 0.300 1 200 18 18 LEU N N 118.904 0.300 1 201 18 18 LEU H H 7.125 0.030 1 202 18 18 LEU CA C 54.111 0.300 1 203 18 18 LEU HA H 4.345 0.030 1 204 18 18 LEU CB C 43.035 0.300 1 205 18 18 LEU HB2 H 1.772 0.030 2 206 18 18 LEU HB3 H 1.316 0.030 2 207 18 18 LEU CG C 26.041 0.300 1 208 18 18 LEU HG H 2.047 0.030 1 209 18 18 LEU CD1 C 26.417 0.300 2 210 18 18 LEU HD1 H 0.588 0.030 1 211 18 18 LEU CD2 C 23.008 0.300 2 212 18 18 LEU HD2 H 0.858 0.030 1 213 18 18 LEU C C 176.868 0.300 1 214 19 19 ASP N N 120.972 0.300 1 215 19 19 ASP H H 8.340 0.030 1 216 19 19 ASP CA C 55.086 0.300 1 217 19 19 ASP HA H 4.447 0.030 1 218 19 19 ASP CB C 42.622 0.300 1 219 19 19 ASP HB2 H 2.762 0.030 2 220 19 19 ASP HB3 H 2.609 0.030 2 221 19 19 ASP C C 177.337 0.300 1 222 20 20 ARG N N 124.613 0.300 1 223 20 20 ARG H H 8.801 0.030 1 224 20 20 ARG CA C 59.429 0.300 1 225 20 20 ARG HA H 3.975 0.030 1 226 20 20 ARG CB C 30.214 0.300 1 227 20 20 ARG HB2 H 1.951 0.030 2 228 20 20 ARG HB3 H 1.867 0.030 2 229 20 20 ARG CG C 26.649 0.300 1 230 20 20 ARG HG2 H 1.792 0.030 2 231 20 20 ARG HG3 H 1.754 0.030 2 232 20 20 ARG CD C 43.178 0.300 1 233 20 20 ARG HD2 H 3.257 0.030 1 234 20 20 ARG HD3 H 3.257 0.030 1 235 20 20 ARG C C 178.786 0.300 1 236 21 21 GLU N N 118.362 0.300 1 237 21 21 GLU H H 8.663 0.030 1 238 21 21 GLU CA C 58.995 0.300 1 239 21 21 GLU HA H 4.133 0.030 1 240 21 21 GLU CB C 28.944 0.300 1 241 21 21 GLU HB2 H 2.074 0.030 1 242 21 21 GLU HB3 H 2.074 0.030 1 243 21 21 GLU CG C 36.096 0.300 1 244 21 21 GLU HG2 H 2.334 0.030 1 245 21 21 GLU HG3 H 2.334 0.030 1 246 21 21 GLU C C 179.336 0.300 1 247 22 22 VAL N N 121.769 0.300 1 248 22 22 VAL H H 7.414 0.030 1 249 22 22 VAL CA C 66.170 0.300 1 250 22 22 VAL HA H 3.458 0.030 1 251 22 22 VAL CB C 31.390 0.300 1 252 22 22 VAL HB H 2.066 0.030 1 253 22 22 VAL CG1 C 21.226 0.300 2 254 22 22 VAL HG1 H 0.285 0.030 1 255 22 22 VAL CG2 C 22.417 0.300 2 256 22 22 VAL HG2 H 1.046 0.030 1 257 22 22 VAL C C 177.977 0.300 1 258 23 23 ALA N N 121.318 0.300 1 259 23 23 ALA H H 8.319 0.030 1 260 23 23 ALA CA C 55.893 0.300 1 261 23 23 ALA HA H 3.727 0.030 1 262 23 23 ALA CB C 18.204 0.300 1 263 23 23 ALA HB H 1.368 0.030 1 264 23 23 ALA C C 179.367 0.300 1 265 24 24 ARG N N 115.596 0.300 1 266 24 24 ARG H H 8.059 0.030 1 267 24 24 ARG CA C 59.935 0.300 1 268 24 24 ARG HA H 3.923 0.030 1 269 24 24 ARG CB C 30.272 0.300 1 270 24 24 ARG HB2 H 1.940 0.030 2 271 24 24 ARG HB3 H 1.896 0.030 2 272 24 24 ARG CG C 27.898 0.300 1 273 24 24 ARG HG2 H 1.580 0.030 2 274 24 24 ARG HG3 H 1.842 0.030 2 275 24 24 ARG CD C 43.630 0.300 1 276 24 24 ARG HD2 H 3.196 0.030 1 277 24 24 ARG HD3 H 3.196 0.030 1 278 24 24 ARG C C 179.152 0.300 1 279 25 25 ARG N N 120.420 0.300 1 280 25 25 ARG H H 7.710 0.030 1 281 25 25 ARG CA C 59.924 0.300 1 282 25 25 ARG HA H 4.011 0.030 1 283 25 25 ARG CB C 30.311 0.300 1 284 25 25 ARG HB2 H 2.058 0.030 2 285 25 25 ARG HB3 H 1.896 0.030 2 286 25 25 ARG CG C 27.786 0.300 1 287 25 25 ARG HG2 H 1.540 0.030 2 288 25 25 ARG HG3 H 1.889 0.030 2 289 25 25 ARG CD C 44.001 0.300 1 290 25 25 ARG HD2 H 3.195 0.030 2 291 25 25 ARG HD3 H 3.170 0.030 2 292 25 25 ARG C C 179.793 0.300 1 293 26 26 ILE N N 122.264 0.300 1 294 26 26 ILE H H 8.333 0.030 1 295 26 26 ILE CA C 66.081 0.300 1 296 26 26 ILE HA H 3.648 0.030 1 297 26 26 ILE CB C 38.041 0.300 1 298 26 26 ILE HB H 1.962 0.030 1 299 26 26 ILE CG1 C 29.553 0.300 1 300 26 26 ILE HG12 H 0.741 0.030 2 301 26 26 ILE HG13 H 1.698 0.030 2 302 26 26 ILE CG2 C 17.989 0.300 1 303 26 26 ILE HG2 H 0.954 0.030 1 304 26 26 ILE CD1 C 13.899 0.300 1 305 26 26 ILE HD1 H 0.417 0.030 1 306 26 26 ILE C C 177.299 0.300 1 307 27 27 LEU N N 120.237 0.300 1 308 27 27 LEU H H 8.578 0.030 1 309 27 27 LEU CA C 58.531 0.300 1 310 27 27 LEU HA H 4.136 0.030 1 311 27 27 LEU CB C 41.459 0.300 1 312 27 27 LEU HB2 H 1.904 0.030 2 313 27 27 LEU HB3 H 1.497 0.030 2 314 27 27 LEU CG C 27.267 0.300 1 315 27 27 LEU HG H 1.797 0.030 1 316 27 27 LEU CD1 C 24.912 0.300 2 317 27 27 LEU HD1 H 0.837 0.030 1 318 27 27 LEU CD2 C 23.239 0.300 2 319 27 27 LEU HD2 H 0.858 0.030 1 320 27 27 LEU C C 179.411 0.300 1 321 28 28 ARG N N 119.214 0.300 1 322 28 28 ARG H H 8.375 0.030 1 323 28 28 ARG CA C 60.090 0.300 1 324 28 28 ARG HA H 4.011 0.030 1 325 28 28 ARG CB C 30.235 0.300 1 326 28 28 ARG HB2 H 1.897 0.030 2 327 28 28 ARG HB3 H 2.061 0.030 2 328 28 28 ARG CG C 27.684 0.300 1 329 28 28 ARG HG2 H 1.541 0.030 2 330 28 28 ARG HG3 H 1.773 0.030 2 331 28 28 ARG CD C 43.769 0.300 1 332 28 28 ARG HD2 H 3.194 0.030 1 333 28 28 ARG HD3 H 3.194 0.030 1 334 28 28 ARG C C 177.781 0.300 1 335 29 29 PHE N N 120.820 0.300 1 336 29 29 PHE H H 8.023 0.030 1 337 29 29 PHE CA C 61.477 0.300 1 338 29 29 PHE HA H 4.282 0.030 1 339 29 29 PHE CB C 39.174 0.300 1 340 29 29 PHE HB2 H 3.310 0.030 2 341 29 29 PHE HB3 H 3.245 0.030 2 342 29 29 PHE CD1 C 131.429 0.300 1 343 29 29 PHE HD1 H 6.997 0.030 1 344 29 29 PHE CD2 C 131.429 0.300 1 345 29 29 PHE HD2 H 6.997 0.030 1 346 29 29 PHE CE1 C 131.327 0.300 1 347 29 29 PHE HE1 H 6.932 0.030 1 348 29 29 PHE CE2 C 131.327 0.300 1 349 29 29 PHE HE2 H 6.932 0.030 1 350 29 29 PHE CZ C 129.573 0.300 1 351 29 29 PHE HZ H 7.078 0.030 1 352 29 29 PHE C C 178.201 0.300 1 353 30 30 LEU N N 119.530 0.300 1 354 30 30 LEU H H 8.231 0.030 1 355 30 30 LEU CA C 58.108 0.300 1 356 30 30 LEU HA H 3.606 0.030 1 357 30 30 LEU CB C 42.495 0.300 1 358 30 30 LEU HB2 H 2.125 0.030 2 359 30 30 LEU HB3 H 1.364 0.030 2 360 30 30 LEU CG C 27.397 0.300 1 361 30 30 LEU HG H 1.894 0.030 1 362 30 30 LEU CD1 C 27.333 0.300 2 363 30 30 LEU HD1 H 1.006 0.030 1 364 30 30 LEU CD2 C 21.740 0.300 2 365 30 30 LEU HD2 H 0.676 0.030 1 366 30 30 LEU C C 177.260 0.300 1 367 31 31 ARG N N 115.782 0.300 1 368 31 31 ARG H H 8.366 0.030 1 369 31 31 ARG CA C 59.376 0.300 1 370 31 31 ARG HA H 3.971 0.030 1 371 31 31 ARG CB C 31.086 0.300 1 372 31 31 ARG HB2 H 1.928 0.030 2 373 31 31 ARG HB3 H 1.848 0.030 2 374 31 31 ARG CG C 28.177 0.300 1 375 31 31 ARG HG2 H 1.802 0.030 2 376 31 31 ARG HG3 H 1.618 0.030 2 377 31 31 ARG CD C 43.512 0.300 1 378 31 31 ARG HD2 H 3.192 0.030 1 379 31 31 ARG HD3 H 3.192 0.030 1 380 31 31 ARG C C 177.467 0.300 1 381 32 32 GLU N N 113.561 0.300 1 382 32 32 GLU H H 8.854 0.030 1 383 32 32 GLU CA C 57.275 0.300 1 384 32 32 GLU HA H 4.286 0.030 1 385 32 32 GLU CB C 30.222 0.300 1 386 32 32 GLU HB2 H 2.039 0.030 2 387 32 32 GLU HB3 H 1.983 0.030 2 388 32 32 GLU CG C 36.919 0.300 1 389 32 32 GLU HG2 H 2.377 0.030 2 390 32 32 GLU HG3 H 2.212 0.030 2 391 32 32 GLU C C 178.010 0.300 1 392 33 33 ARG N N 116.307 0.300 1 393 33 33 ARG H H 7.656 0.030 1 394 33 33 ARG CA C 55.796 0.300 1 395 33 33 ARG HA H 4.485 0.030 1 396 33 33 ARG CB C 29.334 0.300 1 397 33 33 ARG HB2 H 1.410 0.030 1 398 33 33 ARG HB3 H 1.410 0.030 1 399 33 33 ARG CG C 26.169 0.300 1 400 33 33 ARG HG2 H 1.583 0.030 2 401 33 33 ARG HG3 H 1.384 0.030 2 402 33 33 ARG CD C 42.555 0.300 1 403 33 33 ARG HD2 H 3.162 0.030 1 404 33 33 ARG HD3 H 3.162 0.030 1 405 33 33 ARG C C 176.209 0.300 1 406 34 34 VAL N N 117.783 0.300 1 407 34 34 VAL H H 7.179 0.030 1 408 34 34 VAL CA C 66.265 0.300 1 409 34 34 VAL HA H 3.420 0.030 1 410 34 34 VAL CB C 30.917 0.300 1 411 34 34 VAL HB H 2.010 0.030 1 412 34 34 VAL CG1 C 23.052 0.300 2 413 34 34 VAL HG1 H -0.125 0.030 1 414 34 34 VAL CG2 C 21.200 0.300 2 415 34 34 VAL HG2 H 0.593 0.030 1 416 34 34 VAL C C 178.332 0.300 1 417 35 35 ALA N N 119.083 0.300 1 418 35 35 ALA H H 8.269 0.030 1 419 35 35 ALA CA C 54.147 0.300 1 420 35 35 ALA HA H 4.210 0.030 1 421 35 35 ALA CB C 19.111 0.300 1 422 35 35 ALA HB H 1.549 0.030 1 423 35 35 ALA C C 176.985 0.300 1 424 36 36 THR N N 101.170 0.300 1 425 36 36 THR H H 6.715 0.030 1 426 36 36 THR CA C 60.658 0.300 1 427 36 36 THR HA H 4.240 0.030 1 428 36 36 THR CB C 69.493 0.300 1 429 36 36 THR HB H 4.330 0.030 1 430 36 36 THR CG2 C 21.706 0.300 1 431 36 36 THR HG2 H 1.154 0.030 1 432 36 36 THR C C 175.819 0.300 1 433 37 37 LEU N N 123.577 0.300 1 434 37 37 LEU H H 7.114 0.030 1 435 37 37 LEU CA C 54.489 0.300 1 436 37 37 LEU HA H 4.155 0.030 1 437 37 37 LEU CB C 42.434 0.300 1 438 37 37 LEU HB2 H 1.449 0.030 2 439 37 37 LEU HB3 H 1.184 0.030 2 440 37 37 LEU CG C 25.517 0.300 1 441 37 37 LEU HG H 1.915 0.030 1 442 37 37 LEU CD1 C 26.928 0.300 2 443 37 37 LEU HD1 H 0.877 0.030 1 444 37 37 LEU CD2 C 22.256 0.300 2 445 37 37 LEU HD2 H 0.780 0.030 1 446 37 37 LEU C C 177.530 0.300 1 447 38 38 GLU N N 122.749 0.300 1 448 38 38 GLU H H 8.563 0.030 1 449 38 38 GLU CA C 58.808 0.300 1 450 38 38 GLU HA H 3.998 0.030 1 451 38 38 GLU CB C 29.414 0.300 1 452 38 38 GLU HB2 H 1.964 0.030 1 453 38 38 GLU HB3 H 1.964 0.030 1 454 38 38 GLU CG C 36.531 0.300 1 455 38 38 GLU HG2 H 2.328 0.030 2 456 38 38 GLU HG3 H 2.271 0.030 2 457 38 38 GLU C C 176.754 0.300 1 458 39 39 ASP N N 115.063 0.300 1 459 39 39 ASP H H 7.988 0.030 1 460 39 39 ASP CA C 49.188 0.300 1 461 39 39 ASP HA H 4.872 0.030 1 462 39 39 ASP CB C 42.256 0.300 1 463 39 39 ASP HB2 H 2.797 0.030 2 464 39 39 ASP HB3 H 2.406 0.030 2 465 39 39 ASP C C 174.951 0.300 1 466 40 40 PRO CA C 63.940 0.300 1 467 40 40 PRO HA H 4.171 0.030 1 468 40 40 PRO CB C 30.711 0.300 1 469 40 40 PRO HB2 H 1.800 0.030 2 470 40 40 PRO HB3 H 1.406 0.030 2 471 40 40 PRO CG C 26.252 0.300 1 472 40 40 PRO HG2 H 0.804 0.030 2 473 40 40 PRO HG3 H 0.679 0.030 2 474 40 40 PRO CD C 50.544 0.300 1 475 40 40 PRO HD2 H 3.327 0.030 2 476 40 40 PRO HD3 H 2.700 0.030 2 477 40 40 PRO C C 176.240 0.300 1 478 41 41 ARG N N 116.847 0.300 1 479 41 41 ARG H H 7.735 0.030 1 480 41 41 ARG CA C 56.231 0.300 1 481 41 41 ARG HA H 3.737 0.030 1 482 41 41 ARG CB C 28.519 0.300 1 483 41 41 ARG HB2 H 1.432 0.030 2 484 41 41 ARG HB3 H 1.252 0.030 2 485 41 41 ARG CG C 27.981 0.300 1 486 41 41 ARG HG2 H 0.626 0.030 2 487 41 41 ARG HG3 H -1.075 0.030 2 488 41 41 ARG CD C 42.996 0.300 1 489 41 41 ARG HD2 H 2.555 0.030 2 490 41 41 ARG HD3 H 2.782 0.030 2 491 41 41 ARG NE N 83.634 0.300 1 492 41 41 ARG HE H 6.881 0.030 1 493 41 41 ARG C C 176.750 0.300 1 494 42 42 SER N N 115.854 0.300 1 495 42 42 SER H H 8.075 0.030 1 496 42 42 SER CA C 60.477 0.300 1 497 42 42 SER HA H 4.298 0.030 1 498 42 42 SER CB C 63.670 0.300 1 499 42 42 SER HB2 H 3.963 0.030 2 500 42 42 SER HB3 H 4.122 0.030 2 501 42 42 SER C C 173.044 0.300 1 502 43 43 LEU N N 120.395 0.300 1 503 43 43 LEU H H 7.409 0.030 1 504 43 43 LEU CA C 53.626 0.300 1 505 43 43 LEU HA H 4.951 0.030 1 506 43 43 LEU CB C 46.561 0.300 1 507 43 43 LEU HB2 H 1.730 0.030 2 508 43 43 LEU HB3 H 1.920 0.030 2 509 43 43 LEU CG C 27.210 0.300 1 510 43 43 LEU HG H 1.808 0.030 1 511 43 43 LEU CD1 C 23.933 0.300 2 512 43 43 LEU HD1 H 1.106 0.030 1 513 43 43 LEU CD2 C 25.775 0.300 2 514 43 43 LEU HD2 H 0.954 0.030 1 515 43 43 LEU C C 176.414 0.300 1 516 44 44 GLY N N 106.704 0.300 1 517 44 44 GLY H H 8.596 0.030 1 518 44 44 GLY CA C 46.097 0.300 1 519 44 44 GLY HA2 H 4.501 0.030 2 520 44 44 GLY HA3 H 4.160 0.030 2 521 44 44 GLY C C 172.974 0.300 1 522 45 45 GLU N N 118.303 0.300 1 523 45 45 GLU H H 7.990 0.030 1 524 45 45 GLU CA C 52.705 0.300 1 525 45 45 GLU HA H 4.320 0.030 1 526 45 45 GLU CB C 31.683 0.300 1 527 45 45 GLU HB2 H 1.661 0.030 2 528 45 45 GLU HB3 H 1.767 0.030 2 529 45 45 GLU CG C 35.439 0.300 1 530 45 45 GLU HG2 H 1.777 0.030 2 531 45 45 GLU HG3 H 1.932 0.030 2 532 45 45 GLU C C 169.744 0.300 1 533 46 46 PRO CA C 61.908 0.300 1 534 46 46 PRO HA H 3.972 0.030 1 535 46 46 PRO CB C 31.979 0.300 1 536 46 46 PRO HB2 H 1.758 0.030 2 537 46 46 PRO HB3 H 2.331 0.030 2 538 46 46 PRO CG C 26.570 0.300 1 539 46 46 PRO HG2 H 1.815 0.030 2 540 46 46 PRO HG3 H 2.028 0.030 2 541 46 46 PRO CD C 49.547 0.300 1 542 46 46 PRO HD2 H 3.330 0.030 2 543 46 46 PRO HD3 H 3.162 0.030 2 544 46 46 PRO C C 177.256 0.300 1 545 47 47 LEU N N 121.006 0.300 1 546 47 47 LEU H H 7.699 0.030 1 547 47 47 LEU CA C 54.604 0.300 1 548 47 47 LEU HA H 4.259 0.030 1 549 47 47 LEU CB C 42.991 0.300 1 550 47 47 LEU HB2 H 1.605 0.030 2 551 47 47 LEU HB3 H 1.362 0.030 2 552 47 47 LEU CG C 27.693 0.300 1 553 47 47 LEU HG H 1.499 0.030 1 554 47 47 LEU CD1 C 25.338 0.300 2 555 47 47 LEU HD1 H 0.830 0.030 1 556 47 47 LEU CD2 C 25.932 0.300 2 557 47 47 LEU HD2 H 0.893 0.030 1 558 47 47 LEU C C 176.286 0.300 1 559 48 48 ARG N N 121.657 0.300 1 560 48 48 ARG H H 8.389 0.030 1 561 48 48 ARG CA C 55.930 0.300 1 562 48 48 ARG HA H 4.424 0.030 1 563 48 48 ARG CB C 31.304 0.300 1 564 48 48 ARG HB2 H 1.727 0.030 2 565 48 48 ARG HB3 H 1.821 0.030 2 566 48 48 ARG CG C 27.289 0.300 1 567 48 48 ARG HG2 H 1.607 0.030 2 568 48 48 ARG HG3 H 1.524 0.030 2 569 48 48 ARG CD C 43.282 0.300 1 570 48 48 ARG HD2 H 3.145 0.030 1 571 48 48 ARG HD3 H 3.145 0.030 1 572 48 48 ARG C C 176.004 0.300 1 573 49 49 GLY N N 110.521 0.300 1 574 49 49 GLY H H 8.175 0.030 1 575 49 49 GLY CA C 44.809 0.300 1 576 49 49 GLY HA2 H 4.355 0.030 2 577 49 49 GLY HA3 H 3.980 0.030 2 578 49 49 GLY C C 172.357 0.300 1 579 50 50 PRO CA C 64.343 0.300 1 580 50 50 PRO HA H 4.366 0.030 1 581 50 50 PRO CB C 32.069 0.300 1 582 50 50 PRO HB2 H 2.322 0.030 2 583 50 50 PRO HB3 H 1.997 0.030 2 584 50 50 PRO CG C 27.286 0.300 1 585 50 50 PRO HG2 H 2.037 0.030 1 586 50 50 PRO HG3 H 2.037 0.030 1 587 50 50 PRO CD C 49.802 0.300 1 588 50 50 PRO HD2 H 3.580 0.030 2 589 50 50 PRO HD3 H 3.685 0.030 2 590 50 50 PRO C C 177.453 0.300 1 591 51 51 GLU N N 117.696 0.300 1 592 51 51 GLU H H 8.399 0.030 1 593 51 51 GLU CA C 56.920 0.300 1 594 51 51 GLU HA H 4.320 0.030 1 595 51 51 GLU CB C 29.502 0.300 1 596 51 51 GLU HB2 H 2.055 0.030 2 597 51 51 GLU HB3 H 2.018 0.030 2 598 51 51 GLU CG C 36.359 0.300 1 599 51 51 GLU HG2 H 2.210 0.030 1 600 51 51 GLU HG3 H 2.210 0.030 1 601 51 51 GLU C C 176.812 0.300 1 602 52 52 LEU N N 120.848 0.300 1 603 52 52 LEU H H 8.159 0.030 1 604 52 52 LEU CA C 55.551 0.300 1 605 52 52 LEU HA H 4.390 0.030 1 606 52 52 LEU CB C 42.049 0.300 1 607 52 52 LEU HB2 H 1.697 0.030 1 608 52 52 LEU HB3 H 1.697 0.030 1 609 52 52 LEU CG C 26.877 0.300 1 610 52 52 LEU HG H 1.610 0.030 1 611 52 52 LEU CD1 C 25.291 0.300 2 612 52 52 LEU HD1 H 0.931 0.030 1 613 52 52 LEU CD2 C 23.597 0.300 2 614 52 52 LEU HD2 H 0.896 0.030 1 615 52 52 LEU C C 177.740 0.300 1 616 53 53 GLY N N 109.123 0.300 1 617 53 53 GLY H H 8.362 0.030 1 618 53 53 GLY CA C 46.332 0.300 1 619 53 53 GLY HA2 H 4.073 0.030 2 620 53 53 GLY HA3 H 3.944 0.030 2 621 53 53 GLY C C 174.315 0.300 1 622 54 54 ARG N N 119.168 0.300 1 623 54 54 ARG H H 7.795 0.030 1 624 54 54 ARG CA C 56.920 0.300 1 625 54 54 ARG HA H 4.373 0.030 1 626 54 54 ARG CB C 30.495 0.300 1 627 54 54 ARG HB2 H 1.549 0.030 2 628 54 54 ARG HB3 H 1.460 0.030 2 629 54 54 ARG CG C 26.923 0.300 1 630 54 54 ARG HG2 H 1.277 0.030 2 631 54 54 ARG HG3 H 1.209 0.030 2 632 54 54 ARG CD C 43.451 0.300 1 633 54 54 ARG HD2 H 3.029 0.030 1 634 54 54 ARG HD3 H 3.029 0.030 1 635 54 54 ARG HE H 7.108 0.030 1 636 54 54 ARG C C 175.930 0.300 1 637 55 55 PHE N N 118.538 0.300 1 638 55 55 PHE H H 8.186 0.030 1 639 55 55 PHE CA C 55.891 0.300 1 640 55 55 PHE HA H 5.652 0.030 1 641 55 55 PHE CB C 40.989 0.300 1 642 55 55 PHE HB2 H 3.254 0.030 2 643 55 55 PHE HB3 H 3.054 0.030 2 644 55 55 PHE CD1 C 130.735 0.300 1 645 55 55 PHE HD1 H 7.118 0.030 1 646 55 55 PHE CD2 C 130.735 0.300 1 647 55 55 PHE HD2 H 7.118 0.030 1 648 55 55 PHE C C 174.380 0.300 1 649 56 56 TRP N N 127.002 0.300 1 650 56 56 TRP H H 9.715 0.030 1 651 56 56 TRP CA C 56.764 0.300 1 652 56 56 TRP HA H 4.695 0.030 1 653 56 56 TRP CB C 36.136 0.300 1 654 56 56 TRP HB2 H 3.008 0.030 2 655 56 56 TRP HB3 H 2.569 0.030 2 656 56 56 TRP CD1 C 126.475 0.300 1 657 56 56 TRP HD1 H 5.523 0.030 1 658 56 56 TRP NE1 N 129.978 0.300 1 659 56 56 TRP HE1 H 10.715 0.030 1 660 56 56 TRP CE3 C 119.389 0.300 1 661 56 56 TRP HE3 H 7.509 0.030 1 662 56 56 TRP CZ2 C 114.855 0.300 1 663 56 56 TRP HZ2 H 7.313 0.030 1 664 56 56 TRP CZ3 C 121.252 0.300 1 665 56 56 TRP HZ3 H 7.158 0.030 1 666 56 56 TRP CH2 C 123.671 0.300 1 667 56 56 TRP HH2 H 7.205 0.030 1 668 56 56 TRP C C 173.031 0.300 1 669 57 57 LYS N N 126.040 0.300 1 670 57 57 LYS H H 8.400 0.030 1 671 57 57 LYS CA C 53.966 0.300 1 672 57 57 LYS HA H 5.609 0.030 1 673 57 57 LYS CB C 35.841 0.300 1 674 57 57 LYS HB2 H 1.530 0.030 2 675 57 57 LYS HB3 H 1.244 0.030 2 676 57 57 LYS CG C 24.256 0.300 1 677 57 57 LYS HG2 H 1.198 0.030 2 678 57 57 LYS HG3 H 1.031 0.030 2 679 57 57 LYS CD C 29.848 0.300 1 680 57 57 LYS HD2 H 1.470 0.030 2 681 57 57 LYS HD3 H 1.447 0.030 2 682 57 57 LYS CE C 41.326 0.300 1 683 57 57 LYS HE2 H 2.685 0.030 2 684 57 57 LYS HE3 H 2.628 0.030 2 685 57 57 LYS C C 175.128 0.300 1 686 58 58 TYR N N 121.975 0.300 1 687 58 58 TYR H H 8.776 0.030 1 688 58 58 TYR CA C 56.599 0.300 1 689 58 58 TYR HA H 5.163 0.030 1 690 58 58 TYR CB C 42.735 0.300 1 691 58 58 TYR HB2 H 3.275 0.030 2 692 58 58 TYR HB3 H 2.649 0.030 2 693 58 58 TYR CD1 C 132.753 0.300 1 694 58 58 TYR HD1 H 7.208 0.030 1 695 58 58 TYR CD2 C 132.753 0.300 1 696 58 58 TYR HD2 H 7.208 0.030 1 697 58 58 TYR CE1 C 118.442 0.300 1 698 58 58 TYR HE1 H 6.819 0.030 1 699 58 58 TYR CE2 C 118.442 0.300 1 700 58 58 TYR HE2 H 6.819 0.030 1 701 58 58 TYR C C 175.170 0.300 1 702 59 59 ARG N N 121.478 0.300 1 703 59 59 ARG H H 9.198 0.030 1 704 59 59 ARG CA C 54.812 0.300 1 705 59 59 ARG HA H 4.850 0.030 1 706 59 59 ARG CB C 32.590 0.300 1 707 59 59 ARG HB2 H 1.735 0.030 1 708 59 59 ARG HB3 H 1.735 0.030 1 709 59 59 ARG CG C 27.025 0.300 1 710 59 59 ARG HG2 H 1.324 0.030 2 711 59 59 ARG HG3 H 1.636 0.030 2 712 59 59 ARG CD C 43.504 0.300 1 713 59 59 ARG HD2 H 3.140 0.030 1 714 59 59 ARG HD3 H 3.140 0.030 1 715 59 59 ARG C C 174.524 0.300 1 716 60 60 VAL N N 123.018 0.300 1 717 60 60 VAL H H 7.925 0.030 1 718 60 60 VAL CA C 60.658 0.300 1 719 60 60 VAL HA H 3.784 0.030 1 720 60 60 VAL CB C 32.512 0.300 1 721 60 60 VAL HB H 1.459 0.030 1 722 60 60 VAL CG1 C 20.526 0.300 2 723 60 60 VAL HG1 H 0.607 0.030 1 724 60 60 VAL CG2 C 20.557 0.300 2 725 60 60 VAL HG2 H 0.131 0.030 1 726 60 60 VAL C C 175.474 0.300 1 727 61 61 GLY N N 117.222 0.300 1 728 61 61 GLY H H 8.893 0.030 1 729 61 61 GLY CA C 47.148 0.300 1 730 61 61 GLY HA2 H 4.012 0.030 2 731 61 61 GLY HA3 H 3.680 0.030 2 732 61 61 GLY C C 175.499 0.300 1 733 62 62 ASP N N 127.931 0.300 1 734 62 62 ASP H H 9.043 0.030 1 735 62 62 ASP CA C 55.003 0.300 1 736 62 62 ASP HA H 4.502 0.030 1 737 62 62 ASP CB C 40.427 0.300 1 738 62 62 ASP HB2 H 2.407 0.030 2 739 62 62 ASP HB3 H 2.147 0.030 2 740 62 62 ASP C C 173.150 0.300 1 741 63 63 TYR N N 117.056 0.300 1 742 63 63 TYR H H 8.296 0.030 1 743 63 63 TYR CA C 58.337 0.300 1 744 63 63 TYR HA H 4.631 0.030 1 745 63 63 TYR CB C 40.568 0.300 1 746 63 63 TYR HB2 H 2.998 0.030 2 747 63 63 TYR HB3 H 2.596 0.030 2 748 63 63 TYR CD1 C 132.545 0.300 1 749 63 63 TYR HD1 H 6.934 0.030 1 750 63 63 TYR CD2 C 132.545 0.300 1 751 63 63 TYR HD2 H 6.934 0.030 1 752 63 63 TYR CE1 C 118.573 0.300 1 753 63 63 TYR HE1 H 6.872 0.030 1 754 63 63 TYR CE2 C 118.573 0.300 1 755 63 63 TYR HE2 H 6.872 0.030 1 756 63 63 TYR C C 176.128 0.300 1 757 64 64 ARG N N 121.953 0.300 1 758 64 64 ARG H H 9.469 0.030 1 759 64 64 ARG CA C 53.081 0.300 1 760 64 64 ARG HA H 5.269 0.030 1 761 64 64 ARG CB C 32.910 0.300 1 762 64 64 ARG HB2 H 1.430 0.030 2 763 64 64 ARG HB3 H 1.626 0.030 2 764 64 64 ARG CG C 27.069 0.300 1 765 64 64 ARG HG2 H 1.221 0.030 2 766 64 64 ARG HG3 H 1.622 0.030 2 767 64 64 ARG CD C 43.381 0.300 1 768 64 64 ARG HD2 H 2.757 0.030 2 769 64 64 ARG HD3 H 3.214 0.030 2 770 64 64 ARG C C 173.988 0.300 1 771 65 65 LEU N N 122.181 0.300 1 772 65 65 LEU H H 8.908 0.030 1 773 65 65 LEU CA C 53.170 0.300 1 774 65 65 LEU HA H 5.347 0.030 1 775 65 65 LEU CB C 44.229 0.300 1 776 65 65 LEU HB2 H 2.018 0.030 2 777 65 65 LEU HB3 H 1.505 0.030 2 778 65 65 LEU CG C 27.993 0.300 1 779 65 65 LEU HG H 1.752 0.030 1 780 65 65 LEU CD1 C 26.280 0.300 2 781 65 65 LEU HD1 H 0.998 0.030 1 782 65 65 LEU CD2 C 25.905 0.300 2 783 65 65 LEU HD2 H 0.977 0.030 1 784 65 65 LEU C C 175.468 0.300 1 785 66 66 ILE N N 124.338 0.300 1 786 66 66 ILE H H 8.849 0.030 1 787 66 66 ILE CA C 59.677 0.300 1 788 66 66 ILE HA H 4.964 0.030 1 789 66 66 ILE CB C 37.155 0.300 1 790 66 66 ILE HB H 1.901 0.030 1 791 66 66 ILE CG1 C 27.237 0.300 1 792 66 66 ILE HG12 H 1.224 0.030 2 793 66 66 ILE HG13 H 1.310 0.030 2 794 66 66 ILE CG2 C 17.565 0.300 1 795 66 66 ILE HG2 H 0.852 0.030 1 796 66 66 ILE CD1 C 11.219 0.300 1 797 66 66 ILE HD1 H 0.664 0.030 1 798 66 66 ILE C C 176.418 0.300 1 799 67 67 CYS N N 123.550 0.300 1 800 67 67 CYS H H 9.789 0.030 1 801 67 67 CYS CA C 56.935 0.300 1 802 67 67 CYS HA H 5.701 0.030 1 803 67 67 CYS CB C 33.286 0.300 1 804 67 67 CYS HB2 H 2.789 0.030 2 805 67 67 CYS HB3 H 2.700 0.030 2 806 67 67 CYS C C 172.489 0.300 1 807 68 68 HIS N N 123.946 0.300 1 808 68 68 HIS H H 9.971 0.030 1 809 68 68 HIS CA C 53.563 0.300 1 810 68 68 HIS HA H 5.360 0.030 1 811 68 68 HIS CB C 33.870 0.300 1 812 68 68 HIS HB2 H 3.381 0.030 2 813 68 68 HIS HB3 H 3.025 0.030 2 814 68 68 HIS HD2 H 6.902 0.030 1 815 68 68 HIS CE1 C 138.950 0.300 1 816 68 68 HIS HE1 H 7.792 0.030 1 817 68 68 HIS C C 174.450 0.300 1 818 69 69 ILE N N 128.249 0.300 1 819 69 69 ILE H H 9.157 0.030 1 820 69 69 ILE CA C 62.415 0.300 1 821 69 69 ILE HA H 4.104 0.030 1 822 69 69 ILE CB C 37.042 0.300 1 823 69 69 ILE HB H 1.820 0.030 1 824 69 69 ILE CG1 C 27.974 0.300 1 825 69 69 ILE HG12 H 0.828 0.030 2 826 69 69 ILE HG13 H 1.329 0.030 2 827 69 69 ILE CG2 C 19.084 0.300 1 828 69 69 ILE HG2 H 0.647 0.030 1 829 69 69 ILE CD1 C 12.962 0.300 1 830 69 69 ILE HD1 H 0.135 0.030 1 831 69 69 ILE C C 173.639 0.300 1 832 70 70 GLN N N 129.148 0.300 1 833 70 70 GLN H H 8.932 0.030 1 834 70 70 GLN CA C 53.751 0.300 1 835 70 70 GLN HA H 4.405 0.030 1 836 70 70 GLN CB C 27.855 0.300 1 837 70 70 GLN HB2 H 2.129 0.030 2 838 70 70 GLN HB3 H 2.092 0.030 2 839 70 70 GLN CG C 32.464 0.300 1 840 70 70 GLN HG2 H 1.734 0.030 2 841 70 70 GLN HG3 H 1.354 0.030 2 842 70 70 GLN NE2 N 108.059 0.300 1 843 70 70 GLN HE21 H 6.446 0.030 2 844 70 70 GLN HE22 H 6.526 0.030 2 845 70 70 GLN C C 176.072 0.300 1 846 71 71 ASP N N 122.940 0.300 1 847 71 71 ASP H H 8.196 0.030 1 848 71 71 ASP CA C 58.694 0.300 1 849 71 71 ASP HA H 4.417 0.030 1 850 71 71 ASP CB C 41.376 0.300 1 851 71 71 ASP HB2 H 2.763 0.030 2 852 71 71 ASP HB3 H 2.546 0.030 2 853 71 71 ASP C C 178.794 0.300 1 854 72 72 ARG N N 121.118 0.300 1 855 72 72 ARG H H 8.882 0.030 1 856 72 72 ARG CA C 59.458 0.300 1 857 72 72 ARG HA H 3.968 0.030 1 858 72 72 ARG CB C 29.101 0.300 1 859 72 72 ARG HB2 H 1.823 0.030 1 860 72 72 ARG HB3 H 1.823 0.030 1 861 72 72 ARG CG C 27.269 0.300 1 862 72 72 ARG HG2 H 1.683 0.030 2 863 72 72 ARG HG3 H 1.555 0.030 2 864 72 72 ARG CD C 43.264 0.300 1 865 72 72 ARG HD2 H 3.201 0.030 1 866 72 72 ARG HD3 H 3.201 0.030 1 867 72 72 ARG C C 177.678 0.300 1 868 73 73 GLU N N 115.748 0.300 1 869 73 73 GLU H H 7.748 0.030 1 870 73 73 GLU CA C 56.473 0.300 1 871 73 73 GLU HA H 4.144 0.030 1 872 73 73 GLU CB C 28.665 0.300 1 873 73 73 GLU HB2 H 2.102 0.030 2 874 73 73 GLU HB3 H 1.724 0.030 2 875 73 73 GLU CG C 36.660 0.300 1 876 73 73 GLU HG2 H 2.301 0.030 2 877 73 73 GLU HG3 H 2.092 0.030 2 878 73 73 GLU C C 175.215 0.300 1 879 74 74 ALA N N 126.769 0.300 1 880 74 74 ALA H H 7.767 0.030 1 881 74 74 ALA CA C 52.227 0.300 1 882 74 74 ALA HA H 2.439 0.030 1 883 74 74 ALA CB C 17.152 0.300 1 884 74 74 ALA HB H 0.893 0.030 1 885 74 74 ALA C C 175.121 0.300 1 886 75 75 THR N N 113.379 0.300 1 887 75 75 THR H H 7.815 0.030 1 888 75 75 THR CA C 62.037 0.300 1 889 75 75 THR HA H 5.087 0.030 1 890 75 75 THR CB C 73.849 0.300 1 891 75 75 THR HB H 3.750 0.030 1 892 75 75 THR CG2 C 20.420 0.300 1 893 75 75 THR HG2 H 0.925 0.030 1 894 75 75 THR C C 172.329 0.300 1 895 76 76 VAL N N 128.636 0.300 1 896 76 76 VAL H H 9.633 0.030 1 897 76 76 VAL CA C 62.769 0.300 1 898 76 76 VAL HA H 4.102 0.030 1 899 76 76 VAL CB C 32.553 0.300 1 900 76 76 VAL HB H 2.136 0.030 1 901 76 76 VAL CG1 C 20.844 0.300 2 902 76 76 VAL HG1 H 0.773 0.030 1 903 76 76 VAL CG2 C 21.513 0.300 2 904 76 76 VAL HG2 H 0.803 0.030 1 905 76 76 VAL C C 172.203 0.300 1 906 77 77 LEU N N 129.490 0.300 1 907 77 77 LEU H H 8.632 0.030 1 908 77 77 LEU CA C 52.730 0.300 1 909 77 77 LEU HA H 4.934 0.030 1 910 77 77 LEU CB C 43.940 0.300 1 911 77 77 LEU HB2 H 2.198 0.030 2 912 77 77 LEU HB3 H 1.235 0.030 2 913 77 77 LEU CG C 27.655 0.300 1 914 77 77 LEU HG H 1.317 0.030 1 915 77 77 LEU CD1 C 26.735 0.300 2 916 77 77 LEU HD1 H 1.000 0.030 1 917 77 77 LEU CD2 C 23.820 0.300 2 918 77 77 LEU HD2 H 0.777 0.030 1 919 77 77 LEU C C 176.092 0.300 1 920 78 78 VAL N N 129.357 0.300 1 921 78 78 VAL H H 9.453 0.030 1 922 78 78 VAL CA C 63.227 0.300 1 923 78 78 VAL HA H 4.093 0.030 1 924 78 78 VAL CB C 31.598 0.300 1 925 78 78 VAL HB H 1.588 0.030 1 926 78 78 VAL CG1 C 21.868 0.300 2 927 78 78 VAL HG1 H 0.734 0.030 1 928 78 78 VAL CG2 C 20.292 0.300 2 929 78 78 VAL HG2 H 0.529 0.030 1 930 78 78 VAL C C 174.755 0.300 1 931 79 79 LEU N N 127.507 0.300 1 932 79 79 LEU H H 9.320 0.030 1 933 79 79 LEU CA C 56.599 0.300 1 934 79 79 LEU HA H 4.436 0.030 1 935 79 79 LEU CB C 44.095 0.300 1 936 79 79 LEU HB2 H 1.562 0.030 2 937 79 79 LEU HB3 H 1.442 0.030 2 938 79 79 LEU CG C 26.737 0.300 1 939 79 79 LEU HG H 1.723 0.030 1 940 79 79 LEU CD1 C 23.053 0.300 2 941 79 79 LEU HD1 H 0.885 0.030 1 942 79 79 LEU CD2 C 26.460 0.300 2 943 79 79 LEU HD2 H 0.631 0.030 1 944 79 79 LEU C C 177.788 0.300 1 945 80 80 ARG N N 114.944 0.300 1 946 80 80 ARG H H 7.801 0.030 1 947 80 80 ARG CA C 53.831 0.300 1 948 80 80 ARG HA H 5.079 0.030 1 949 80 80 ARG CB C 34.455 0.300 1 950 80 80 ARG HB2 H 1.854 0.030 2 951 80 80 ARG HB3 H 1.602 0.030 2 952 80 80 ARG CG C 26.252 0.300 1 953 80 80 ARG HG2 H 1.665 0.030 2 954 80 80 ARG HG3 H 1.378 0.030 2 955 80 80 ARG CD C 42.400 0.300 1 956 80 80 ARG HD2 H 3.305 0.030 2 957 80 80 ARG HD3 H 3.133 0.030 2 958 80 80 ARG C C 174.797 0.300 1 959 81 81 VAL N N 122.431 0.300 1 960 81 81 VAL H H 9.359 0.030 1 961 81 81 VAL CA C 60.694 0.300 1 962 81 81 VAL HA H 4.924 0.030 1 963 81 81 VAL CB C 34.214 0.300 1 964 81 81 VAL HB H 2.090 0.030 1 965 81 81 VAL CG1 C 21.629 0.300 2 966 81 81 VAL HG1 H 0.954 0.030 1 967 81 81 VAL CG2 C 21.264 0.300 2 968 81 81 VAL HG2 H 1.004 0.030 1 969 81 81 VAL C C 174.505 0.300 1 970 82 82 GLY N N 110.542 0.300 1 971 82 82 GLY H H 8.544 0.030 1 972 82 82 GLY CA C 45.213 0.300 1 973 82 82 GLY HA2 H 4.438 0.030 2 974 82 82 GLY HA3 H 4.080 0.030 2 975 82 82 GLY C C 171.494 0.300 1 976 83 83 HIS N N 122.755 0.300 1 977 83 83 HIS H H 9.240 0.030 1 978 83 83 HIS CA C 58.070 0.300 1 979 83 83 HIS HA H 3.994 0.030 1 980 83 83 HIS CB C 31.848 0.300 1 981 83 83 HIS HB2 H 2.887 0.030 1 982 83 83 HIS HB3 H 2.887 0.030 1 983 83 83 HIS CD2 C 117.898 0.300 1 984 83 83 HIS HD2 H 6.579 0.030 1 985 83 83 HIS CE1 C 137.640 0.300 1 986 83 83 HIS HE1 H 7.667 0.030 1 987 83 83 HIS C C 176.125 0.300 1 988 84 84 ALA N N 129.416 0.300 1 989 84 84 ALA H H 8.258 0.030 1 990 84 84 ALA CA C 54.843 0.300 1 991 84 84 ALA HA H 3.817 0.030 1 992 84 84 ALA CB C 18.375 0.300 1 993 84 84 ALA HB H 1.113 0.030 1 994 84 84 ALA C C 178.461 0.300 1 995 85 85 ARG N N 118.855 0.300 1 996 85 85 ARG H H 10.419 0.030 1 997 85 85 ARG CA C 57.323 0.300 1 998 85 85 ARG HA H 4.219 0.030 1 999 85 85 ARG CB C 30.287 0.300 1 1000 85 85 ARG HB2 H 1.845 0.030 1 1001 85 85 ARG HB3 H 1.845 0.030 1 1002 85 85 ARG CG C 27.099 0.300 1 1003 85 85 ARG HG2 H 1.554 0.030 1 1004 85 85 ARG HG3 H 1.554 0.030 1 1005 85 85 ARG CD C 43.367 0.300 1 1006 85 85 ARG HD2 H 3.005 0.030 1 1007 85 85 ARG HD3 H 3.005 0.030 1 1008 85 85 ARG C C 176.589 0.300 1 1009 86 86 ASP N N 119.697 0.300 1 1010 86 86 ASP H H 7.979 0.030 1 1011 86 86 ASP CA C 54.829 0.300 1 1012 86 86 ASP HA H 4.671 0.030 1 1013 86 86 ASP CB C 42.013 0.300 1 1014 86 86 ASP HB2 H 2.666 0.030 1 1015 86 86 ASP HB3 H 2.666 0.030 1 1016 86 86 ASP C C 176.246 0.300 1 1017 87 87 VAL N N 118.397 0.300 1 1018 87 87 VAL H H 7.752 0.030 1 1019 87 87 VAL CA C 62.420 0.300 1 1020 87 87 VAL HA H 4.000 0.030 1 1021 87 87 VAL CB C 32.547 0.300 1 1022 87 87 VAL HB H 1.869 0.030 1 1023 87 87 VAL CG1 C 21.077 0.300 2 1024 87 87 VAL HG1 H 0.691 0.030 1 1025 87 87 VAL CG2 C 20.209 0.300 2 1026 87 87 VAL HG2 H 0.726 0.030 1 1027 87 87 VAL C C 175.073 0.300 1 1028 88 88 TYR N N 122.893 0.300 1 1029 88 88 TYR H H 8.065 0.030 1 1030 88 88 TYR CA C 57.766 0.300 1 1031 88 88 TYR HA H 4.521 0.030 1 1032 88 88 TYR CB C 38.568 0.300 1 1033 88 88 TYR HB2 H 3.046 0.030 2 1034 88 88 TYR HB3 H 2.847 0.030 2 1035 88 88 TYR CD1 C 133.098 0.300 1 1036 88 88 TYR HD1 H 7.030 0.030 1 1037 88 88 TYR CD2 C 133.098 0.300 1 1038 88 88 TYR HD2 H 7.030 0.030 1 1039 88 88 TYR CE1 C 118.207 0.300 1 1040 88 88 TYR HE1 H 6.718 0.030 1 1041 88 88 TYR CE2 C 118.207 0.300 1 1042 88 88 TYR HE2 H 6.718 0.030 1 1043 88 88 TYR C C 174.565 0.300 1 1044 89 89 ARG N N 127.037 0.300 1 1045 89 89 ARG H H 7.581 0.030 1 1046 89 89 ARG CA C 57.477 0.300 1 1047 89 89 ARG HA H 4.071 0.030 1 1048 89 89 ARG CB C 31.737 0.300 1 1049 89 89 ARG HB2 H 1.767 0.030 2 1050 89 89 ARG HB3 H 1.661 0.030 2 1051 89 89 ARG CG C 27.099 0.300 1 1052 89 89 ARG HG2 H 1.483 0.030 1 1053 89 89 ARG HG3 H 1.483 0.030 1 1054 89 89 ARG CD C 43.588 0.300 1 1055 89 89 ARG HD2 H 3.138 0.030 1 1056 89 89 ARG HD3 H 3.138 0.030 1 1057 89 89 ARG C C 180.291 0.300 1 stop_ save_