data_27959 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Including protons in solid-state NMR resonance assignment and secondary structure analysis: The example of RNA polymerase II subunits Rpo4/7 ; _BMRB_accession_number 27959 _BMRB_flat_file_name bmr27959.str _Entry_type original _Submission_date 2019-06-25 _Accession_date 2019-06-25 _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 Torosyan Anahit . . 2 Wiegand Thomas . . 3 Schledorn Maarten . . 4 Boeckmann Anja . . 5 Meier Beat . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 265 "13C chemical shifts" 594 "15N chemical shifts" 145 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-11-22 update BMRB 'update entry citation' 2019-07-23 original author 'original release' stop_ _Original_release_date 2019-06-25 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Including protons in solid-state NMR resonance assignment and secondary structure analysis: The example of RNA polymerase II subunits Rpo4/7 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31637245 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Torosyan Anahit . . 2 Wiegand Thomas . . 3 Schledorn Maarten . . 4 Klose Daniel . . 5 Guentert Peter . . 6 Boeckmann Anja . . 7 Meier Beat . . stop_ _Journal_abbreviation 'Front. Mol. Biosci.' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 100 _Page_last 100 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Rpo4/Rpo7 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rpo7 $Rpo7 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_Rpo7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rpo7 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 187 _Mol_residue_sequence ; MYKILEIADVVKVPPEEFGK DLKETVKKILMEKYEGRLDK DVGFVLSIVDVKDIGEGKVV HGDGSAYHPVVFETLVYIPE MYELIEGEVVDVVEFGSFVR LGPLDGLIHVSQIMDDYVSY DPKREAIIGKETGKVLEIGD YVRARIVAISLKAERKRGSK IALTMRQPYLGKLEWIEEEK AKKQNQE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 TYR 3 LYS 4 ILE 5 LEU 6 GLU 7 ILE 8 ALA 9 ASP 10 VAL 11 VAL 12 LYS 13 VAL 14 PRO 15 PRO 16 GLU 17 GLU 18 PHE 19 GLY 20 LYS 21 ASP 22 LEU 23 LYS 24 GLU 25 THR 26 VAL 27 LYS 28 LYS 29 ILE 30 LEU 31 MET 32 GLU 33 LYS 34 TYR 35 GLU 36 GLY 37 ARG 38 LEU 39 ASP 40 LYS 41 ASP 42 VAL 43 GLY 44 PHE 45 VAL 46 LEU 47 SER 48 ILE 49 VAL 50 ASP 51 VAL 52 LYS 53 ASP 54 ILE 55 GLY 56 GLU 57 GLY 58 LYS 59 VAL 60 VAL 61 HIS 62 GLY 63 ASP 64 GLY 65 SER 66 ALA 67 TYR 68 HIS 69 PRO 70 VAL 71 VAL 72 PHE 73 GLU 74 THR 75 LEU 76 VAL 77 TYR 78 ILE 79 PRO 80 GLU 81 MET 82 TYR 83 GLU 84 LEU 85 ILE 86 GLU 87 GLY 88 GLU 89 VAL 90 VAL 91 ASP 92 VAL 93 VAL 94 GLU 95 PHE 96 GLY 97 SER 98 PHE 99 VAL 100 ARG 101 LEU 102 GLY 103 PRO 104 LEU 105 ASP 106 GLY 107 LEU 108 ILE 109 HIS 110 VAL 111 SER 112 GLN 113 ILE 114 MET 115 ASP 116 ASP 117 TYR 118 VAL 119 SER 120 TYR 121 ASP 122 PRO 123 LYS 124 ARG 125 GLU 126 ALA 127 ILE 128 ILE 129 GLY 130 LYS 131 GLU 132 THR 133 GLY 134 LYS 135 VAL 136 LEU 137 GLU 138 ILE 139 GLY 140 ASP 141 TYR 142 VAL 143 ARG 144 ALA 145 ARG 146 ILE 147 VAL 148 ALA 149 ILE 150 SER 151 LEU 152 LYS 153 ALA 154 GLU 155 ARG 156 LYS 157 ARG 158 GLY 159 SER 160 LYS 161 ILE 162 ALA 163 LEU 164 THR 165 MET 166 ARG 167 GLN 168 PRO 169 TYR 170 LEU 171 GLY 172 LYS 173 LEU 174 GLU 175 TRP 176 ILE 177 GLU 178 GLU 179 GLU 180 LYS 181 ALA 182 LYS 183 LYS 184 GLN 185 ASN 186 GLN 187 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Rpo7 'Methanococcus jannaschii' 2190 Archaea . Methanococcus jannaschii Rpo7 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Rpo7 'recombinant technology' . Escherichia coli BL21 DE3 pET21_Rpo7S65C stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rpo7 16 mg '[U-100% 13C; U-100% 15N]' 'RNA polymerase subunit Rpo4' 9 mg 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPNmr _Saveframe_category software _Name CCPNmr _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_NCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACB' _Sample_label $sample_1 save_ save_3D_NCACX_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_1 save_ save_3D_CANCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CANCO' _Sample_label $sample_1 save_ save_3D_NCOCX_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $sample_1 save_ save_3D_NcoCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NcoCACB' _Sample_label $sample_1 save_ save_3D_CANcoCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CANcoCA' _Sample_label $sample_1 save_ save_3D_CCC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCC' _Sample_label $sample_1 save_ save_2D_CC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CC' _Sample_label $sample_1 save_ save_2D_NCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCA' _Sample_label $sample_1 save_ save_3D_hNCAH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hNCAH' _Sample_label $sample_1 save_ save_3D_hCANH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCANH' _Sample_label $sample_1 save_ save_3D_hCONH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCONH' _Sample_label $sample_1 save_ save_2D_hNH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D hNH' _Sample_label $sample_1 save_ save_2D_hCH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D hCH' _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' 130 . mM pH 7.9 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 130 . mM pH 7.9 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D NCACB' '3D NCACX' '3D CANCO' '3D NCOCX' '3D NcoCACB' '3D CANcoCA' '3D CCC' '2D CC' '2D NCA' '3D hNCAH' '3D hCANH' '3D hCONH' '2D hNH' '2D hCH' 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 Rpo7 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET C C 172.167 0.023 1 2 1 1 MET CA C 52.744 0.050 1 3 1 1 MET CB C 32.441 0.051 1 4 2 2 TYR H H 9.389 0.004 1 5 2 2 TYR HA H 5.401 0.000 1 6 2 2 TYR C C 175.232 0.111 1 7 2 2 TYR CA C 57.899 0.110 1 8 2 2 TYR CB C 41.150 0.140 1 9 2 2 TYR CE1 C 118.340 0.000 1 10 2 2 TYR CE2 C 118.340 0.000 1 11 2 2 TYR N N 120.088 0.113 1 12 3 3 LYS H H 7.650 0.000 1 13 3 3 LYS HA H 5.251 0.000 1 14 3 3 LYS C C 175.021 0.098 1 15 3 3 LYS CA C 54.656 0.125 1 16 3 3 LYS CB C 38.460 0.045 1 17 3 3 LYS CG C 24.757 0.000 1 18 3 3 LYS CD C 30.361 0.000 1 19 3 3 LYS N N 118.476 0.163 1 20 4 4 ILE H H 9.001 0.000 1 21 4 4 ILE HA H 5.165 0.000 1 22 4 4 ILE C C 175.794 0.063 1 23 4 4 ILE CA C 59.160 0.077 1 24 4 4 ILE CB C 39.631 0.061 1 25 4 4 ILE N N 120.401 0.119 1 26 5 5 LEU H H 8.534 0.000 1 27 5 5 LEU HA H 4.958 0.000 1 28 5 5 LEU C C 174.996 0.033 1 29 5 5 LEU CA C 52.873 0.054 1 30 5 5 LEU CB C 44.240 0.003 1 31 5 5 LEU CG C 28.233 0.000 1 32 5 5 LEU N N 127.536 0.147 1 33 6 6 GLU H H 8.424 0.010 1 34 6 6 GLU HA H 4.756 0.000 1 35 6 6 GLU C C 174.750 0.034 1 36 6 6 GLU CA C 54.850 0.076 1 37 6 6 GLU CB C 31.410 0.026 1 38 6 6 GLU CG C 37.259 0.019 1 39 6 6 GLU CD C 182.115 0.000 1 40 6 6 GLU N N 124.198 0.064 1 41 7 7 ILE H H 9.100 0.000 1 42 7 7 ILE C C 173.505 0.097 1 43 7 7 ILE CA C 59.319 0.177 1 44 7 7 ILE CB C 39.781 0.174 1 45 7 7 ILE N N 127.075 0.150 1 46 8 8 ALA H H 8.697 0.000 1 47 8 8 ALA HA H 5.451 0.000 1 48 8 8 ALA C C 176.511 0.105 1 49 8 8 ALA CA C 50.069 0.068 1 50 8 8 ALA CB C 20.834 0.042 1 51 8 8 ALA N N 127.290 0.190 1 52 9 9 ASP H H 9.347 0.000 1 53 9 9 ASP HA H 5.068 0.000 1 54 9 9 ASP C C 175.126 0.056 1 55 9 9 ASP CA C 52.058 0.140 1 56 9 9 ASP CB C 46.851 0.141 1 57 9 9 ASP N N 121.564 0.128 1 58 10 10 VAL H H 9.148 0.000 1 59 10 10 VAL HA H 4.824 0.000 1 60 10 10 VAL C C 175.484 0.056 1 61 10 10 VAL CA C 61.960 0.124 1 62 10 10 VAL CB C 34.651 0.000 1 63 10 10 VAL CG1 C 21.775 0.036 1 64 10 10 VAL N N 122.418 0.083 1 65 11 11 VAL H H 9.083 0.000 1 66 11 11 VAL HA H 4.457 0.000 1 67 11 11 VAL C C 175.165 0.018 1 68 11 11 VAL CA C 59.890 0.111 1 69 11 11 VAL CB C 34.630 0.110 1 70 11 11 VAL CG1 C 21.796 0.000 1 71 11 11 VAL N N 126.674 0.177 1 72 21 21 ASP C C 177.627 0.091 1 73 21 21 ASP CA C 55.604 0.068 1 74 21 21 ASP CB C 42.055 0.000 1 75 22 22 LEU H H 8.747 0.001 1 76 22 22 LEU HA H 3.993 0.000 1 77 22 22 LEU C C 177.669 0.099 1 78 22 22 LEU CA C 58.182 0.101 1 79 22 22 LEU CB C 42.093 0.067 1 80 22 22 LEU CG C 26.907 0.059 1 81 22 22 LEU CD1 C 22.523 0.000 1 82 22 22 LEU N N 131.821 0.232 1 83 23 23 LYS H H 8.170 0.001 1 84 23 23 LYS HA H 3.696 0.000 1 85 23 23 LYS C C 178.775 0.077 1 86 23 23 LYS CA C 60.737 0.090 1 87 23 23 LYS CB C 31.356 0.044 1 88 23 23 LYS CG C 25.845 0.058 1 89 23 23 LYS N N 118.928 0.209 1 90 24 24 GLU H H 8.089 0.000 1 91 24 24 GLU C C 179.451 0.034 1 92 24 24 GLU CA C 59.069 0.148 1 93 24 24 GLU CB C 29.493 0.060 1 94 24 24 GLU CD C 183.109 0.000 1 95 24 24 GLU N N 118.728 0.319 1 96 25 25 THR H H 8.212 0.000 1 97 25 25 THR HA H 3.804 0.000 1 98 25 25 THR C C 176.396 0.107 1 99 25 25 THR CA C 66.795 0.095 1 100 25 25 THR CB C 68.622 0.032 1 101 25 25 THR CG2 C 21.942 0.000 1 102 25 25 THR N N 118.114 0.272 1 103 26 26 VAL H H 8.773 0.000 1 104 26 26 VAL HA H 3.451 0.000 1 105 26 26 VAL C C 177.085 0.000 1 106 26 26 VAL CA C 66.861 0.072 1 107 26 26 VAL CB C 30.983 0.000 1 108 26 26 VAL CG1 C 22.804 0.000 1 109 26 26 VAL N N 119.982 0.285 1 110 27 27 LYS H H 8.456 0.001 1 111 27 27 LYS HA H 3.511 0.000 1 112 27 27 LYS C C 177.529 0.069 1 113 27 27 LYS CA C 61.186 0.110 1 114 27 27 LYS CB C 32.292 0.005 1 115 27 27 LYS CG C 25.996 0.024 1 116 27 27 LYS CD C 29.899 0.000 1 117 27 27 LYS N N 119.921 0.123 1 118 28 28 LYS H H 7.780 0.000 1 119 28 28 LYS HA H 4.100 0.000 1 120 28 28 LYS C C 179.239 0.084 1 121 28 28 LYS CA C 59.734 0.120 1 122 28 28 LYS CB C 32.109 0.056 1 123 28 28 LYS CG C 25.165 0.089 1 124 28 28 LYS N N 117.942 0.112 1 125 29 29 ILE H H 7.835 0.000 1 126 29 29 ILE HA H 3.658 0.000 1 127 29 29 ILE C C 179.137 0.051 1 128 29 29 ILE CA C 65.428 0.100 1 129 29 29 ILE CB C 38.670 0.116 1 130 29 29 ILE CG1 C 29.699 0.000 1 131 29 29 ILE CG2 C 17.429 0.145 1 132 29 29 ILE CD1 C 15.314 0.050 1 133 29 29 ILE N N 120.956 0.209 1 134 30 30 LEU H H 8.310 0.000 1 135 30 30 LEU HA H 3.752 0.000 1 136 30 30 LEU C C 178.908 0.104 1 137 30 30 LEU CA C 57.543 0.074 1 138 30 30 LEU CB C 42.260 0.006 1 139 30 30 LEU CD1 C 25.996 0.078 2 140 30 30 LEU CD2 C 23.483 0.000 2 141 30 30 LEU N N 119.691 0.158 1 142 31 31 MET H H 8.645 0.000 1 143 31 31 MET C C 178.058 0.088 1 144 31 31 MET CA C 60.312 0.103 1 145 31 31 MET CB C 34.011 0.023 1 146 31 31 MET CG C 32.254 0.068 1 147 31 31 MET N N 119.751 0.072 1 148 32 32 GLU H H 7.630 0.001 1 149 32 32 GLU C C 178.240 0.037 1 150 32 32 GLU CA C 58.702 0.050 1 151 32 32 GLU CB C 29.391 0.030 1 152 32 32 GLU CG C 36.273 0.037 1 153 32 32 GLU CD C 183.591 0.025 1 154 32 32 GLU N N 117.450 0.120 1 155 33 33 LYS H H 8.157 0.000 1 156 33 33 LYS HA H 3.933 0.000 1 157 33 33 LYS C C 178.269 0.129 1 158 33 33 LYS CA C 59.107 0.079 1 159 33 33 LYS CB C 33.966 0.093 1 160 33 33 LYS CG C 25.194 0.011 1 161 33 33 LYS CE C 42.072 0.000 1 162 33 33 LYS N N 117.708 0.241 1 163 34 34 TYR H H 8.037 0.005 1 164 34 34 TYR HA H 4.883 0.000 1 165 34 34 TYR C C 177.036 0.000 1 166 34 34 TYR CA C 58.483 0.112 1 167 34 34 TYR CB C 41.161 0.000 1 168 34 34 TYR N N 111.599 0.183 1 169 35 35 GLU H H 7.883 0.001 1 170 35 35 GLU HA H 3.681 0.000 1 171 35 35 GLU C C 178.977 0.082 1 172 35 35 GLU CA C 59.430 0.106 1 173 35 35 GLU CB C 28.848 0.094 1 174 35 35 GLU CG C 38.466 0.034 1 175 35 35 GLU CD C 181.455 0.022 1 176 35 35 GLU N N 115.504 0.131 1 177 36 36 GLY H H 9.030 0.009 1 178 36 36 GLY HA2 H 3.387 0.000 2 179 36 36 GLY HA3 H 4.188 0.000 2 180 36 36 GLY C C 173.378 0.066 1 181 36 36 GLY CA C 45.118 0.088 1 182 36 36 GLY N N 109.797 0.241 1 183 37 37 ARG H H 7.279 0.009 1 184 37 37 ARG CA C 55.352 0.069 1 185 37 37 ARG CD C 45.181 0.000 1 186 37 37 ARG N N 118.477 0.125 1 187 42 42 VAL C C 178.402 0.000 1 188 42 42 VAL N N 121.502 0.000 1 189 43 43 GLY H H 8.013 0.014 1 190 43 43 GLY HA2 H 4.486 0.000 1 191 43 43 GLY C C 172.322 0.029 1 192 43 43 GLY CA C 43.592 0.080 1 193 43 43 GLY N N 104.488 0.099 1 194 44 44 PHE H H 9.504 0.000 1 195 44 44 PHE C C 176.383 0.014 1 196 44 44 PHE CA C 56.615 0.115 1 197 44 44 PHE CB C 41.999 0.073 1 198 44 44 PHE CD1 C 131.347 0.000 1 199 44 44 PHE CD2 C 131.347 0.000 1 200 44 44 PHE N N 121.589 0.106 1 201 45 45 VAL H H 8.712 0.000 1 202 45 45 VAL HA H 3.973 0.000 1 203 45 45 VAL C C 174.756 0.071 1 204 45 45 VAL CA C 64.251 0.131 1 205 45 45 VAL CB C 30.485 0.079 1 206 45 45 VAL CG1 C 20.651 0.081 1 207 45 45 VAL N N 129.387 0.255 1 208 46 46 LEU H H 9.155 0.001 1 209 46 46 LEU HA H 4.569 0.000 1 210 46 46 LEU C C 176.713 0.054 1 211 46 46 LEU CA C 56.543 0.105 1 212 46 46 LEU CB C 44.475 0.069 1 213 46 46 LEU CG C 27.593 0.000 1 214 46 46 LEU CD1 C 21.477 0.000 1 215 46 46 LEU N N 130.950 0.129 1 216 47 47 SER H H 7.503 0.005 1 217 47 47 SER HA H 5.193 0.000 1 218 47 47 SER C C 176.605 0.027 1 219 47 47 SER CA C 56.721 0.091 1 220 47 47 SER CB C 66.300 0.040 1 221 47 47 SER N N 106.881 0.079 1 222 48 48 ILE H H 9.356 0.000 1 223 48 48 ILE HA H 4.484 0.000 1 224 48 48 ILE C C 174.798 0.097 1 225 48 48 ILE CA C 59.280 0.120 1 226 48 48 ILE CB C 33.582 0.089 1 227 48 48 ILE CG1 C 25.946 0.000 1 228 48 48 ILE CG2 C 21.379 0.000 1 229 48 48 ILE CD1 C 16.660 0.000 1 230 48 48 ILE N N 131.031 0.189 1 231 49 49 VAL H H 8.903 0.001 1 232 49 49 VAL HA H 3.797 0.000 1 233 49 49 VAL C C 175.841 0.109 1 234 49 49 VAL CA C 64.660 0.083 1 235 49 49 VAL CB C 32.805 0.070 1 236 49 49 VAL CG1 C 23.147 0.010 2 237 49 49 VAL CG2 C 21.299 0.035 2 238 49 49 VAL N N 130.306 0.077 1 239 50 50 ASP H H 7.488 0.008 1 240 50 50 ASP HA H 4.770 0.000 1 241 50 50 ASP C C 174.864 0.050 1 242 50 50 ASP CA C 53.143 0.063 1 243 50 50 ASP CB C 43.831 0.026 1 244 50 50 ASP CG C 179.706 0.001 1 245 50 50 ASP N N 112.528 0.164 1 246 51 51 VAL H H 8.716 0.000 1 247 51 51 VAL HA H 4.165 0.000 1 248 51 51 VAL C C 174.143 0.108 1 249 51 51 VAL CA C 62.602 0.067 1 250 51 51 VAL CB C 32.763 0.049 1 251 51 51 VAL CG1 C 22.166 0.025 2 252 51 51 VAL CG2 C 21.226 0.050 2 253 51 51 VAL N N 123.063 0.207 1 254 52 52 LYS H H 8.778 0.000 1 255 52 52 LYS HA H 4.226 0.000 1 256 52 52 LYS C C 175.879 0.095 1 257 52 52 LYS CA C 56.652 0.059 1 258 52 52 LYS CB C 32.665 0.124 1 259 52 52 LYS CG C 24.333 0.064 1 260 52 52 LYS N N 125.623 0.150 1 261 53 53 ASP H H 7.699 0.016 1 262 53 53 ASP HA H 4.718 0.000 1 263 53 53 ASP C C 174.151 0.090 1 264 53 53 ASP CA C 54.547 0.051 1 265 53 53 ASP CB C 44.782 0.179 1 266 53 53 ASP CG C 179.580 0.039 1 267 53 53 ASP N N 116.421 0.140 1 268 54 54 ILE H H 8.123 0.000 1 269 54 54 ILE HA H 2.296 0.000 1 270 54 54 ILE C C 176.163 0.043 1 271 54 54 ILE CA C 61.193 0.076 1 272 54 54 ILE CB C 40.570 0.104 1 273 54 54 ILE CG1 C 28.055 0.058 1 274 54 54 ILE CG2 C 17.652 0.018 1 275 54 54 ILE N N 122.744 0.243 1 276 55 55 GLY H H 9.117 0.000 1 277 55 55 GLY HA2 H 4.544 0.000 2 278 55 55 GLY HA3 H 3.702 0.000 2 279 55 55 GLY C C 173.254 0.061 1 280 55 55 GLY CA C 44.111 0.069 1 281 55 55 GLY N N 114.600 0.263 1 282 56 56 GLU H H 8.568 0.001 1 283 56 56 GLU HA H 4.885 0.000 1 284 56 56 GLU C C 176.225 0.033 1 285 56 56 GLU CA C 56.911 0.081 1 286 56 56 GLU CB C 30.225 0.085 1 287 56 56 GLU CD C 183.960 0.000 1 288 56 56 GLU N N 120.717 0.118 1 289 57 57 GLY H H 8.594 0.012 1 290 57 57 GLY CA C 43.576 0.002 1 291 57 57 GLY N N 111.682 0.058 1 292 65 65 SER C C 174.647 0.000 1 293 66 66 ALA H H 8.701 0.000 1 294 66 66 ALA HA H 4.761 0.000 1 295 66 66 ALA CA C 49.930 0.088 1 296 66 66 ALA CB C 22.758 0.000 1 297 66 66 ALA N N 121.161 0.081 1 298 67 67 TYR C C 172.882 0.000 1 299 67 67 TYR CA C 52.729 0.000 1 300 68 68 HIS C C 173.005 0.020 1 301 68 68 HIS CA C 50.484 0.061 1 302 68 68 HIS CB C 27.593 0.000 1 303 68 68 HIS N N 134.585 0.035 1 304 69 69 PRO C C 176.576 0.000 1 305 69 69 PRO CA C 62.437 0.068 1 306 69 69 PRO CB C 31.726 0.001 1 307 69 69 PRO N N 138.293 0.011 1 308 70 70 VAL H H 9.066 0.000 1 309 70 70 VAL HA H 5.304 0.000 1 310 70 70 VAL C C 174.739 0.127 1 311 70 70 VAL CA C 59.201 0.068 1 312 70 70 VAL CB C 36.698 0.043 1 313 70 70 VAL CG1 C 22.080 0.039 2 314 70 70 VAL CG2 C 21.524 0.000 2 315 70 70 VAL N N 119.468 0.272 1 316 71 71 VAL H H 9.013 0.001 1 317 71 71 VAL HA H 5.199 0.000 1 318 71 71 VAL C C 175.830 0.060 1 319 71 71 VAL CA C 61.349 0.079 1 320 71 71 VAL CB C 34.543 0.052 1 321 71 71 VAL CG1 C 22.059 0.112 2 322 71 71 VAL CG2 C 21.496 0.000 2 323 71 71 VAL N N 123.190 0.156 1 324 72 72 PHE H H 8.210 0.000 1 325 72 72 PHE HA H 5.425 0.000 1 326 72 72 PHE C C 171.440 0.044 1 327 72 72 PHE CA C 54.716 0.045 1 328 72 72 PHE CB C 42.806 0.000 1 329 72 72 PHE N N 124.014 0.163 1 330 73 73 GLU H H 8.628 0.016 1 331 73 73 GLU HA H 5.670 0.000 1 332 73 73 GLU C C 177.197 0.071 1 333 73 73 GLU CA C 53.618 0.095 1 334 73 73 GLU CB C 34.421 0.053 1 335 73 73 GLU CG C 37.198 0.000 1 336 73 73 GLU CD C 181.595 0.022 1 337 73 73 GLU N N 117.880 0.126 1 338 74 74 THR H H 9.199 0.012 1 339 74 74 THR HA H 5.428 0.000 1 340 74 74 THR C C 170.694 0.044 1 341 74 74 THR CA C 58.908 0.075 1 342 74 74 THR CB C 70.979 0.024 1 343 74 74 THR CG2 C 19.972 0.070 1 344 74 74 THR N N 117.326 0.203 1 345 75 75 LEU H H 8.580 0.001 1 346 75 75 LEU HA H 5.401 0.000 1 347 75 75 LEU C C 175.075 0.037 1 348 75 75 LEU CA C 53.873 0.112 1 349 75 75 LEU CB C 44.001 0.178 1 350 75 75 LEU CG C 28.092 0.000 1 351 75 75 LEU CD1 C 26.964 0.014 2 352 75 75 LEU CD2 C 23.673 0.067 2 353 75 75 LEU N N 129.877 0.156 1 354 76 76 VAL H H 9.691 0.000 1 355 76 76 VAL HA H 5.558 0.000 1 356 76 76 VAL C C 174.414 0.074 1 357 76 76 VAL CA C 58.631 0.114 1 358 76 76 VAL CB C 35.088 0.090 1 359 76 76 VAL CG1 C 21.497 0.004 2 360 76 76 VAL CG2 C 19.918 0.046 2 361 76 76 VAL N N 121.693 0.251 1 362 77 77 TYR H H 8.709 0.000 1 363 77 77 TYR C C 173.022 0.082 1 364 77 77 TYR CA C 56.096 0.098 1 365 77 77 TYR CB C 41.208 0.027 1 366 77 77 TYR N N 120.660 0.118 1 367 78 78 ILE H H 8.013 0.010 1 368 78 78 ILE C C 171.512 0.141 1 369 78 78 ILE CA C 54.193 0.000 1 370 78 78 ILE CB C 42.014 0.012 1 371 78 78 ILE CG1 C 28.333 0.000 1 372 78 78 ILE CG2 C 16.884 0.033 1 373 78 78 ILE N N 125.459 0.165 1 374 79 79 PRO C C 174.912 0.000 1 375 79 79 PRO CA C 61.274 0.088 1 376 79 79 PRO CB C 30.989 0.174 1 377 79 79 PRO N N 139.694 0.214 1 378 80 80 GLU H H 7.969 0.000 1 379 80 80 GLU HA H 4.449 0.000 1 380 80 80 GLU C C 175.434 0.028 1 381 80 80 GLU CA C 54.147 0.102 1 382 80 80 GLU CB C 32.540 0.061 1 383 80 80 GLU CG C 37.144 0.162 1 384 80 80 GLU CD C 183.338 0.000 1 385 80 80 GLU N N 118.380 0.039 1 386 81 81 MET H H 8.505 0.000 1 387 81 81 MET HA H 3.702 0.000 1 388 81 81 MET C C 177.550 0.040 1 389 81 81 MET CA C 55.504 0.157 1 390 81 81 MET CB C 29.639 0.075 1 391 81 81 MET CG C 32.279 0.024 1 392 81 81 MET N N 121.233 0.207 1 393 82 82 TYR HA H 4.447 0.000 1 394 82 82 TYR C C 174.699 0.046 1 395 82 82 TYR CA C 58.468 0.142 1 396 82 82 TYR N N 116.927 0.150 1 397 83 83 GLU H H 7.885 0.022 1 398 83 83 GLU HA H 4.075 0.000 1 399 83 83 GLU C C 175.223 0.043 1 400 83 83 GLU CA C 56.832 0.093 1 401 83 83 GLU CB C 31.824 0.093 1 402 83 83 GLU CG C 34.660 0.064 1 403 83 83 GLU CD C 183.334 0.029 1 404 83 83 GLU N N 124.334 0.256 1 405 84 84 LEU H H 8.801 0.000 1 406 84 84 LEU HA H 4.658 0.000 1 407 84 84 LEU C C 175.285 0.175 1 408 84 84 LEU CA C 53.886 0.057 1 409 84 84 LEU CB C 43.688 0.000 1 410 84 84 LEU CG C 28.024 0.000 1 411 84 84 LEU CD2 C 24.618 0.000 2 412 84 84 LEU N N 128.860 0.088 1 413 85 85 ILE H H 9.245 0.000 1 414 85 85 ILE HA H 5.160 0.000 1 415 85 85 ILE C C 175.433 0.076 1 416 85 85 ILE CA C 56.864 0.099 1 417 85 85 ILE CB C 43.189 0.039 1 418 85 85 ILE CG1 C 26.509 0.074 1 419 85 85 ILE CG2 C 23.288 0.018 1 420 85 85 ILE CD1 C 15.396 0.008 1 421 85 85 ILE N N 120.743 0.287 1 422 86 86 GLU H H 7.319 0.006 1 423 86 86 GLU C C 175.530 0.045 1 424 86 86 GLU CA C 53.931 0.072 1 425 86 86 GLU CB C 33.184 0.073 1 426 86 86 GLU CG C 37.885 0.057 1 427 86 86 GLU CD C 183.372 0.025 1 428 86 86 GLU N N 117.395 0.162 1 429 87 87 GLY H H 8.336 0.010 1 430 87 87 GLY HA2 H 3.438 0.000 1 431 87 87 GLY C C 170.019 0.037 1 432 87 87 GLY CA C 46.088 0.066 1 433 87 87 GLY N N 106.640 0.169 1 434 88 88 GLU H H 6.776 0.000 1 435 88 88 GLU HA H 5.252 0.000 1 436 88 88 GLU C C 175.591 0.036 1 437 88 88 GLU CA C 53.404 0.082 1 438 88 88 GLU CB C 33.784 0.055 1 439 88 88 GLU CG C 35.285 0.128 1 440 88 88 GLU CD C 182.102 0.017 1 441 88 88 GLU N N 119.053 0.112 1 442 89 89 VAL H H 8.583 0.001 1 443 89 89 VAL HA H 4.273 0.000 1 444 89 89 VAL C C 177.112 0.046 1 445 89 89 VAL CA C 63.575 0.108 1 446 89 89 VAL CB C 31.231 0.027 1 447 89 89 VAL CG1 C 23.288 0.032 2 448 89 89 VAL CG2 C 22.195 0.040 2 449 89 89 VAL N N 127.597 0.120 1 450 90 90 VAL H H 8.462 0.000 1 451 90 90 VAL HA H 4.639 0.000 1 452 90 90 VAL C C 175.179 0.163 1 453 90 90 VAL CA C 61.328 0.121 1 454 90 90 VAL CB C 33.191 0.044 1 455 90 90 VAL N N 123.038 0.122 1 456 91 91 ASP H H 8.868 0.000 1 457 91 91 ASP C C 174.617 0.026 1 458 91 91 ASP CA C 54.787 0.031 1 459 91 91 ASP CB C 43.584 0.066 1 460 91 91 ASP CG C 178.421 0.000 1 461 91 91 ASP N N 118.464 0.065 1 462 92 92 VAL H H 8.391 0.000 1 463 92 92 VAL HA H 4.278 0.000 1 464 92 92 VAL C C 172.581 0.047 1 465 92 92 VAL CA C 62.739 0.066 1 466 92 92 VAL CB C 34.559 0.061 1 467 92 92 VAL CG1 C 22.291 0.068 1 468 92 92 VAL N N 125.553 0.137 1 469 93 93 VAL H H 8.461 0.000 1 470 93 93 VAL C C 175.393 0.062 1 471 93 93 VAL CA C 58.734 0.090 1 472 93 93 VAL CB C 35.937 0.053 1 473 93 93 VAL CG1 C 22.623 0.098 2 474 93 93 VAL CG2 C 17.501 0.039 2 475 93 93 VAL N N 119.587 0.215 1 476 94 94 GLU H H 8.122 0.012 1 477 94 94 GLU HA H 3.101 0.000 1 478 94 94 GLU C C 175.662 0.082 1 479 94 94 GLU CA C 58.852 0.103 1 480 94 94 GLU CB C 29.283 0.135 1 481 94 94 GLU CG C 36.186 0.000 1 482 94 94 GLU N N 116.284 0.134 1 483 95 95 PHE H H 6.004 0.019 1 484 95 95 PHE HA H 4.623 0.000 1 485 95 95 PHE C C 175.346 0.069 1 486 95 95 PHE CA C 54.877 0.133 1 487 95 95 PHE CB C 37.974 0.000 1 488 95 95 PHE N N 106.004 0.108 1 489 96 96 GLY H H 7.320 0.015 1 490 96 96 GLY HA2 H 2.972 0.000 2 491 96 96 GLY HA3 H 4.805 0.000 2 492 96 96 GLY C C 169.374 0.027 1 493 96 96 GLY CA C 44.970 0.077 1 494 96 96 GLY N N 110.361 0.267 1 495 97 97 SER H H 8.463 0.007 1 496 97 97 SER HA H 5.113 0.000 1 497 97 97 SER C C 173.503 0.026 1 498 97 97 SER CA C 55.088 0.092 1 499 97 97 SER CB C 66.830 0.018 1 500 97 97 SER N N 110.290 0.190 1 501 98 98 PHE H H 8.894 0.001 1 502 98 98 PHE HA H 5.287 0.000 1 503 98 98 PHE C C 175.774 0.024 1 504 98 98 PHE CA C 57.670 0.097 1 505 98 98 PHE CB C 41.109 0.089 1 506 98 98 PHE N N 126.316 0.241 1 507 99 99 VAL H H 9.426 0.045 1 508 99 99 VAL HA H 4.698 0.000 1 509 99 99 VAL C C 174.234 0.065 1 510 99 99 VAL CA C 59.546 0.075 1 511 99 99 VAL CB C 35.032 0.038 1 512 99 99 VAL CG1 C 21.938 0.030 2 513 99 99 VAL CG2 C 20.676 0.041 2 514 99 99 VAL N N 124.080 0.179 1 515 100 100 ARG H H 9.279 0.001 1 516 100 100 ARG HA H 4.789 0.000 1 517 100 100 ARG C C 175.816 0.075 1 518 100 100 ARG CA C 57.414 0.050 1 519 100 100 ARG CB C 30.785 0.018 1 520 100 100 ARG CD C 43.251 0.176 1 521 100 100 ARG N N 130.376 0.134 1 522 101 101 LEU H H 7.296 0.000 1 523 101 101 LEU HA H 3.999 0.000 1 524 101 101 LEU C C 175.307 0.028 1 525 101 101 LEU CA C 53.605 0.105 1 526 101 101 LEU CB C 42.682 0.092 1 527 101 101 LEU CG C 26.588 0.076 1 528 101 101 LEU CD1 C 23.837 0.000 1 529 101 101 LEU N N 122.589 0.197 1 530 102 102 GLY H H 6.271 0.004 1 531 102 102 GLY HA2 H 2.714 0.000 2 532 102 102 GLY HA3 H 3.308 0.000 2 533 102 102 GLY C C 170.851 0.039 1 534 102 102 GLY CA C 43.788 0.141 1 535 102 102 GLY N N 104.420 0.124 1 536 103 103 PRO C C 171.871 0.015 1 537 103 103 PRO CA C 62.592 0.048 1 538 103 103 PRO CB C 31.575 0.049 1 539 103 103 PRO N N 132.339 0.060 1 540 104 104 LEU H H 5.940 0.006 1 541 104 104 LEU HA H 4.405 0.000 1 542 104 104 LEU C C 174.298 0.081 1 543 104 104 LEU CA C 52.598 0.051 1 544 104 104 LEU CB C 46.294 0.000 1 545 104 104 LEU N N 113.830 0.106 1 546 105 105 ASP H H 8.380 0.000 1 547 105 105 ASP HA H 5.363 0.000 1 548 105 105 ASP C C 176.504 0.070 1 549 105 105 ASP CA C 52.472 0.078 1 550 105 105 ASP CB C 42.683 0.047 1 551 105 105 ASP CG C 178.392 0.028 1 552 105 105 ASP N N 119.188 0.177 1 553 106 106 GLY H H 9.361 0.014 1 554 106 106 GLY HA2 H 4.987 0.000 2 555 106 106 GLY HA3 H 3.007 0.000 2 556 106 106 GLY C C 171.304 0.038 1 557 106 106 GLY CA C 43.575 0.106 1 558 106 106 GLY N N 107.001 0.134 1 559 107 107 LEU H H 8.236 0.000 1 560 107 107 LEU HA H 4.609 0.000 1 561 107 107 LEU C C 175.944 0.089 1 562 107 107 LEU CA C 53.486 0.095 1 563 107 107 LEU CB C 45.034 0.000 1 564 107 107 LEU CG C 27.392 0.086 1 565 107 107 LEU CD1 C 26.106 0.027 1 566 107 107 LEU N N 121.986 0.155 1 567 108 108 ILE H H 8.992 0.001 1 568 108 108 ILE HA H 3.898 0.000 1 569 108 108 ILE C C 174.985 0.111 1 570 108 108 ILE CA C 59.320 0.142 1 571 108 108 ILE CB C 37.806 0.142 1 572 108 108 ILE CG1 C 28.205 0.043 1 573 108 108 ILE CG2 C 21.066 0.000 1 574 108 108 ILE CD1 C 14.516 0.000 1 575 108 108 ILE N N 127.655 0.271 1 576 109 109 HIS H H 8.951 0.001 1 577 109 109 HIS HA H 4.463 0.000 1 578 109 109 HIS C C 176.682 0.080 1 579 109 109 HIS CA C 59.487 0.100 1 580 109 109 HIS CB C 31.681 0.180 1 581 109 109 HIS N N 127.392 0.154 1 582 110 110 VAL H H 7.120 0.000 1 583 110 110 VAL HA H 3.696 0.000 1 584 110 110 VAL C C 173.596 0.065 1 585 110 110 VAL CA C 64.376 0.149 1 586 110 110 VAL CB C 31.666 0.036 1 587 110 110 VAL CG1 C 21.298 0.052 2 588 110 110 VAL CG2 C 18.351 0.069 2 589 110 110 VAL N N 125.560 0.308 1 590 111 111 SER H H 8.225 0.001 1 591 111 111 SER HA H 4.484 0.000 1 592 111 111 SER C C 175.367 0.090 1 593 111 111 SER CA C 60.153 0.165 1 594 111 111 SER CB C 64.602 0.058 1 595 111 111 SER N N 116.699 0.183 1 596 112 112 GLN H H 8.732 0.000 1 597 112 112 GLN HA H 4.186 0.000 1 598 112 112 GLN C C 174.013 0.057 1 599 112 112 GLN CA C 54.411 0.112 1 600 112 112 GLN CB C 28.821 0.000 1 601 112 112 GLN CG C 33.122 0.000 1 602 112 112 GLN CD C 180.807 0.000 1 603 112 112 GLN N N 121.082 0.189 1 604 113 113 ILE H H 7.717 0.000 1 605 113 113 ILE HA H 3.817 0.000 1 606 113 113 ILE C C 174.247 0.067 1 607 113 113 ILE CA C 63.839 0.110 1 608 113 113 ILE CB C 38.866 0.038 1 609 113 113 ILE CG1 C 29.359 0.000 1 610 113 113 ILE CG2 C 18.758 0.000 1 611 113 113 ILE CD1 C 14.932 0.000 1 612 113 113 ILE N N 121.838 0.138 1 613 114 114 MET H H 8.558 0.004 1 614 114 114 MET HA H 4.500 0.000 1 615 114 114 MET C C 172.682 0.033 1 616 114 114 MET CA C 54.484 0.071 1 617 114 114 MET CB C 36.050 0.043 1 618 114 114 MET CG C 30.524 0.012 1 619 114 114 MET N N 111.480 0.136 1 620 115 115 ASP H H 8.568 0.002 1 621 115 115 ASP HA H 4.624 0.000 1 622 115 115 ASP C C 174.258 0.061 1 623 115 115 ASP CA C 52.360 0.066 1 624 115 115 ASP CB C 38.881 0.008 1 625 115 115 ASP CG C 180.194 0.049 1 626 115 115 ASP N N 120.305 0.150 1 627 116 116 ASP H H 7.600 0.006 1 628 116 116 ASP HA H 4.430 0.000 1 629 116 116 ASP C C 174.866 0.047 1 630 116 116 ASP CA C 51.818 0.114 1 631 116 116 ASP CB C 42.401 0.075 1 632 116 116 ASP CG C 179.656 0.000 1 633 116 116 ASP N N 119.997 0.076 1 634 117 117 TYR H H 9.723 0.011 1 635 117 117 TYR HA H 4.625 0.000 1 636 117 117 TYR C C 176.046 0.028 1 637 117 117 TYR CA C 58.238 0.101 1 638 117 117 TYR CB C 38.541 0.009 1 639 117 117 TYR CD1 C 133.219 0.000 1 640 117 117 TYR CD2 C 133.219 0.000 1 641 117 117 TYR N N 124.202 0.178 1 642 118 118 VAL H H 7.671 0.000 1 643 118 118 VAL C C 175.839 0.037 1 644 118 118 VAL CA C 58.718 0.079 1 645 118 118 VAL CB C 35.193 0.022 1 646 118 118 VAL CG1 C 22.201 0.000 2 647 118 118 VAL CG2 C 19.206 0.030 2 648 118 118 VAL N N 117.580 0.283 1 649 119 119 SER H H 8.389 0.008 1 650 119 119 SER HA H 4.681 0.000 1 651 119 119 SER C C 172.053 0.007 1 652 119 119 SER CA C 56.863 0.069 1 653 119 119 SER CB C 66.087 0.006 1 654 119 119 SER N N 113.975 0.201 1 655 120 120 TYR H H 8.749 0.000 1 656 120 120 TYR HA H 5.107 0.000 1 657 120 120 TYR C C 173.943 0.055 1 658 120 120 TYR CA C 55.842 0.077 1 659 120 120 TYR CB C 39.786 0.130 1 660 120 120 TYR N N 123.060 0.172 1 661 121 121 ASP H H 8.605 0.000 1 662 121 121 ASP HA H 4.922 0.000 1 663 121 121 ASP C C 174.747 0.081 1 664 121 121 ASP CA C 49.304 0.088 1 665 121 121 ASP CB C 42.842 0.000 1 666 121 121 ASP CG C 179.690 0.000 1 667 121 121 ASP N N 129.523 0.088 1 668 122 122 PRO HA H 4.123 0.000 1 669 122 122 PRO C C 177.742 0.073 1 670 122 122 PRO CA C 63.314 0.049 1 671 122 122 PRO CB C 32.207 0.038 1 672 122 122 PRO CG C 26.614 0.000 1 673 122 122 PRO N N 134.465 0.059 1 674 123 123 LYS H H 7.860 0.001 1 675 123 123 LYS HA H 4.119 0.000 1 676 123 123 LYS C C 178.081 0.105 1 677 123 123 LYS CA C 58.179 0.119 1 678 123 123 LYS CB C 32.008 0.100 1 679 123 123 LYS CG C 25.223 0.000 1 680 123 123 LYS N N 118.586 0.095 1 681 124 124 ARG H H 7.222 0.005 1 682 124 124 ARG HA H 4.050 0.000 1 683 124 124 ARG C C 175.370 0.063 1 684 124 124 ARG CA C 55.888 0.113 1 685 124 124 ARG CB C 32.181 0.046 1 686 124 124 ARG CG C 27.349 0.019 1 687 124 124 ARG N N 117.151 0.115 1 688 125 125 GLU H H 7.824 0.005 1 689 125 125 GLU HA H 3.621 0.000 1 690 125 125 GLU C C 173.164 0.057 1 691 125 125 GLU CA C 57.293 0.071 1 692 125 125 GLU CB C 26.997 0.131 1 693 125 125 GLU CG C 37.063 0.060 1 694 125 125 GLU CD C 185.414 0.000 1 695 125 125 GLU N N 115.805 0.127 1 696 126 126 ALA H H 6.978 0.008 1 697 126 126 ALA HA H 5.303 0.000 1 698 126 126 ALA C C 175.406 0.068 1 699 126 126 ALA CA C 50.126 0.082 1 700 126 126 ALA CB C 24.506 0.081 1 701 126 126 ALA N N 116.246 0.137 1 702 127 127 ILE H H 8.771 0.001 1 703 127 127 ILE HA H 4.837 0.000 1 704 127 127 ILE C C 174.417 0.067 1 705 127 127 ILE CA C 59.368 0.103 1 706 127 127 ILE CB C 39.354 0.066 1 707 127 127 ILE CG1 C 28.221 0.000 1 708 127 127 ILE CG2 C 17.928 0.029 1 709 127 127 ILE N N 120.925 0.198 1 710 128 128 ILE H H 8.669 0.000 1 711 128 128 ILE HA H 4.989 0.000 1 712 128 128 ILE C C 176.908 0.070 1 713 128 128 ILE CA C 59.369 0.061 1 714 128 128 ILE CB C 41.578 0.016 1 715 128 128 ILE CG1 C 28.050 0.000 1 716 128 128 ILE CG2 C 17.712 0.000 1 717 128 128 ILE N N 125.365 0.100 1 718 129 129 GLY H H 9.241 0.003 1 719 129 129 GLY HA2 H 4.340 0.000 2 720 129 129 GLY HA3 H 3.494 0.000 2 721 129 129 GLY C C 175.326 0.029 1 722 129 129 GLY CA C 46.602 0.061 1 723 129 129 GLY N N 116.088 0.120 1 724 130 130 LYS H H 8.950 0.000 1 725 130 130 LYS HA H 3.851 0.000 1 726 130 130 LYS C C 177.573 0.089 1 727 130 130 LYS CA C 59.925 0.060 1 728 130 130 LYS CB C 34.763 0.031 1 729 130 130 LYS CG C 24.938 0.059 1 730 130 130 LYS CD C 29.421 0.000 1 731 130 130 LYS N N 128.675 0.138 1 732 131 131 GLU H H 10.104 0.002 1 733 131 131 GLU HA H 4.373 0.000 1 734 131 131 GLU C C 179.752 0.068 1 735 131 131 GLU CA C 58.040 0.064 1 736 131 131 GLU CB C 30.568 0.082 1 737 131 131 GLU CG C 36.558 0.027 1 738 131 131 GLU CD C 183.438 0.000 1 739 131 131 GLU N N 118.911 0.183 1 740 132 132 THR H H 9.980 0.012 1 741 132 132 THR HA H 4.150 0.000 1 742 132 132 THR C C 177.485 0.056 1 743 132 132 THR CA C 62.980 0.079 1 744 132 132 THR CB C 71.475 0.023 1 745 132 132 THR CG2 C 21.270 0.006 1 746 132 132 THR N N 110.810 0.089 1 747 133 133 GLY H H 7.527 0.015 1 748 133 133 GLY HA2 H 3.957 0.000 2 749 133 133 GLY HA3 H 3.656 0.000 2 750 133 133 GLY C C 174.062 0.028 1 751 133 133 GLY CA C 45.802 0.097 1 752 133 133 GLY N N 110.627 0.105 1 753 134 134 LYS H H 7.335 0.003 1 754 134 134 LYS HA H 3.894 0.000 1 755 134 134 LYS C C 175.227 0.056 1 756 134 134 LYS CA C 57.931 0.058 1 757 134 134 LYS CB C 33.806 0.143 1 758 134 134 LYS CG C 27.014 0.000 1 759 134 134 LYS CD C 28.450 0.000 1 760 134 134 LYS CE C 41.779 0.000 1 761 134 134 LYS N N 120.375 0.123 1 762 135 135 VAL H H 7.375 0.000 1 763 135 135 VAL HA H 5.026 0.000 1 764 135 135 VAL C C 174.238 0.046 1 765 135 135 VAL CA C 60.707 0.049 1 766 135 135 VAL CB C 35.776 0.018 1 767 135 135 VAL CG1 C 21.385 0.001 1 768 135 135 VAL N N 119.379 0.182 1 769 136 136 LEU H H 9.290 0.000 1 770 136 136 LEU HA H 4.981 0.000 1 771 136 136 LEU C C 173.913 0.070 1 772 136 136 LEU CA C 53.431 0.061 1 773 136 136 LEU CB C 46.340 0.076 1 774 136 136 LEU CG C 27.487 0.065 1 775 136 136 LEU CD1 C 24.573 0.008 1 776 136 136 LEU N N 130.297 0.075 1 777 137 137 GLU H H 9.353 0.000 1 778 137 137 GLU HA H 4.929 0.000 1 779 137 137 GLU C C 175.112 0.005 1 780 137 137 GLU CA C 54.089 0.092 1 781 137 137 GLU CB C 33.912 0.035 1 782 137 137 GLU CG C 35.925 0.000 1 783 137 137 GLU CD C 184.240 0.013 1 784 137 137 GLU N N 125.624 0.131 1 785 138 138 ILE H H 8.663 0.000 1 786 138 138 ILE HA H 3.328 0.000 1 787 138 138 ILE C C 177.443 0.061 1 788 138 138 ILE CA C 64.728 0.049 1 789 138 138 ILE CB C 37.196 0.054 1 790 138 138 ILE CG1 C 30.335 0.000 1 791 138 138 ILE CG2 C 17.530 0.048 1 792 138 138 ILE CD1 C 14.095 0.000 1 793 138 138 ILE N N 119.394 0.066 1 794 139 139 GLY H H 9.088 0.015 1 795 139 139 GLY HA2 H 3.938 0.000 2 796 139 139 GLY HA3 H 4.468 0.000 2 797 139 139 GLY C C 174.596 0.019 1 798 139 139 GLY CA C 44.376 0.050 1 799 139 139 GLY N N 117.045 0.138 1 800 140 140 ASP H H 8.405 0.000 1 801 140 140 ASP HA H 5.389 0.000 1 802 140 140 ASP C C 175.277 0.066 1 803 140 140 ASP CA C 55.157 0.051 1 804 140 140 ASP CB C 41.309 0.057 1 805 140 140 ASP CG C 179.149 0.051 1 806 140 140 ASP N N 120.788 0.058 1 807 141 141 TYR H H 8.995 0.000 1 808 141 141 TYR HA H 5.913 0.000 1 809 141 141 TYR C C 176.701 0.089 1 810 141 141 TYR CA C 53.753 0.071 1 811 141 141 TYR CB C 38.044 0.076 1 812 141 141 TYR CG C 131.226 0.119 1 813 141 141 TYR N N 121.070 0.090 1 814 142 142 VAL H H 8.851 0.025 1 815 142 142 VAL HA H 4.861 0.000 1 816 142 142 VAL C C 173.902 0.045 1 817 142 142 VAL CA C 57.794 0.085 1 818 142 142 VAL CB C 35.511 0.057 1 819 142 142 VAL CG1 C 18.136 0.023 2 820 142 142 VAL CG2 C 22.072 0.018 2 821 142 142 VAL N N 112.320 0.144 1 822 143 143 ARG H H 7.777 0.000 1 823 143 143 ARG HA H 4.576 0.000 1 824 143 143 ARG C C 174.611 0.031 1 825 143 143 ARG CA C 55.064 0.094 1 826 143 143 ARG CB C 33.419 0.030 1 827 143 143 ARG CD C 44.398 0.000 1 828 143 143 ARG CZ C 170.022 0.000 1 829 143 143 ARG N N 120.364 0.210 1 830 144 144 ALA H H 8.948 0.000 1 831 144 144 ALA HA H 4.934 0.000 1 832 144 144 ALA C C 172.758 0.017 1 833 144 144 ALA CA C 50.285 0.075 1 834 144 144 ALA CB C 23.354 0.032 1 835 144 144 ALA N N 125.570 0.262 1 836 145 145 ARG H H 8.441 0.001 1 837 145 145 ARG HA H 5.505 0.000 1 838 145 145 ARG C C 175.601 0.094 1 839 145 145 ARG CA C 53.918 0.100 1 840 145 145 ARG CB C 33.641 0.009 1 841 145 145 ARG CG C 26.057 0.000 1 842 145 145 ARG CD C 41.736 0.069 1 843 145 145 ARG N N 119.283 0.190 1 844 146 146 ILE H H 9.714 0.000 1 845 146 146 ILE HA H 4.275 0.000 1 846 146 146 ILE C C 175.573 0.000 1 847 146 146 ILE CA C 63.522 0.131 1 848 146 146 ILE CB C 37.764 0.048 1 849 146 146 ILE CG1 C 28.011 0.000 1 850 146 146 ILE CG2 C 18.436 0.157 1 851 146 146 ILE N N 127.488 0.176 1 852 147 147 VAL H H 8.822 0.000 1 853 147 147 VAL HA H 2.476 0.000 1 854 147 147 VAL C C 175.556 0.065 1 855 147 147 VAL CA C 60.437 0.174 1 856 147 147 VAL CB C 33.266 0.079 1 857 147 147 VAL CG1 C 22.481 0.000 2 858 147 147 VAL CG2 C 17.426 0.000 2 859 147 147 VAL N N 118.652 0.191 1 860 148 148 ALA H H 7.500 0.000 1 861 148 148 ALA HA H 4.402 0.000 1 862 148 148 ALA C C 175.301 0.043 1 863 148 148 ALA CA C 53.956 0.122 1 864 148 148 ALA CB C 21.371 0.034 1 865 148 148 ALA N N 121.945 0.194 1 866 149 149 ILE H H 8.366 0.000 1 867 149 149 ILE HA H 4.671 0.000 1 868 149 149 ILE C C 175.215 0.000 1 869 149 149 ILE CA C 60.902 0.161 1 870 149 149 ILE CB C 43.318 0.058 1 871 149 149 ILE CG1 C 28.314 0.000 1 872 149 149 ILE CG2 C 18.493 0.018 1 873 149 149 ILE N N 120.130 0.205 1 874 161 161 ILE C C 173.668 0.000 1 875 162 162 ALA H H 8.986 0.000 1 876 162 162 ALA HA H 5.170 0.000 1 877 162 162 ALA C C 176.914 0.140 1 878 162 162 ALA CA C 50.730 0.149 1 879 162 162 ALA CB C 22.254 0.005 1 880 162 162 ALA N N 130.373 0.108 1 881 163 163 LEU H H 8.458 0.001 1 882 163 163 LEU HA H 5.500 0.000 1 883 163 163 LEU C C 175.986 0.078 1 884 163 163 LEU CA C 52.567 0.082 1 885 163 163 LEU CB C 47.374 0.000 1 886 163 163 LEU CG C 27.114 0.000 1 887 163 163 LEU N N 120.604 0.132 1 888 164 164 THR H H 8.790 0.008 1 889 164 164 THR HA H 5.106 0.000 1 890 164 164 THR C C 172.486 0.033 1 891 164 164 THR CA C 59.830 0.104 1 892 164 164 THR CB C 70.289 0.045 1 893 164 164 THR CG2 C 21.072 0.003 1 894 164 164 THR N N 112.157 0.249 1 895 165 165 MET H H 8.822 0.001 1 896 165 165 MET HA H 4.713 0.000 1 897 165 165 MET C C 175.309 0.091 1 898 165 165 MET CA C 56.140 0.094 1 899 165 165 MET CB C 33.601 0.066 1 900 165 165 MET CG C 31.450 0.000 1 901 165 165 MET N N 120.566 0.094 1 902 166 166 ARG H H 8.820 0.000 1 903 166 166 ARG HA H 4.470 0.000 1 904 166 166 ARG C C 175.949 0.038 1 905 166 166 ARG CA C 54.639 0.069 1 906 166 166 ARG CB C 28.528 0.059 1 907 166 166 ARG CD C 44.416 0.000 1 908 166 166 ARG N N 127.386 0.177 1 909 167 167 GLN H H 7.656 0.000 1 910 167 167 GLN HA H 4.619 0.000 1 911 167 167 GLN C C 172.813 0.047 1 912 167 167 GLN CA C 52.718 0.138 1 913 167 167 GLN CB C 30.624 0.000 1 914 167 167 GLN CG C 32.887 0.000 1 915 167 167 GLN CD C 179.316 0.000 1 916 167 167 GLN N N 116.062 0.166 1 917 168 168 PRO HA H 3.995 0.000 1 918 168 168 PRO C C 174.955 0.055 1 919 168 168 PRO CA C 63.369 0.119 1 920 168 168 PRO CB C 30.672 0.039 1 921 168 168 PRO CG C 27.760 0.000 1 922 168 168 PRO CD C 50.556 0.000 1 923 168 168 PRO N N 134.520 0.216 1 924 169 169 TYR H H 8.708 0.007 1 925 169 169 TYR HA H 4.154 0.000 1 926 169 169 TYR C C 173.535 0.052 1 927 169 169 TYR CA C 57.624 0.149 1 928 169 169 TYR CB C 37.687 0.123 1 929 169 169 TYR N N 114.623 0.163 1 930 170 170 LEU H H 7.118 0.004 1 931 170 170 LEU HA H 4.702 0.000 1 932 170 170 LEU C C 176.613 0.051 1 933 170 170 LEU CA C 52.641 0.081 1 934 170 170 LEU CB C 42.862 0.063 1 935 170 170 LEU CG C 28.892 0.002 1 936 170 170 LEU CD1 C 26.308 0.047 2 937 170 170 LEU CD2 C 22.142 0.018 2 938 170 170 LEU N N 114.196 0.140 1 939 171 171 GLY H H 8.933 0.009 1 940 171 171 GLY HA2 H 4.989 0.000 2 941 171 171 GLY HA3 H 4.503 0.000 2 942 171 171 GLY C C 174.458 0.046 1 943 171 171 GLY CA C 46.312 0.076 1 944 171 171 GLY N N 105.313 0.296 1 945 172 172 LYS HA H 4.330 0.000 1 946 172 172 LYS C C 178.318 0.059 1 947 172 172 LYS CA C 56.249 0.106 1 948 172 172 LYS CB C 31.979 0.032 1 949 172 172 LYS CE C 42.107 0.000 1 950 172 172 LYS N N 119.638 0.133 1 951 173 173 LEU H H 8.276 0.000 1 952 173 173 LEU C C 179.887 0.055 1 953 173 173 LEU CA C 59.381 0.082 1 954 173 173 LEU CB C 39.247 0.115 1 955 173 173 LEU CG C 26.984 0.000 1 956 173 173 LEU N N 126.597 0.191 1 957 174 174 GLU H H 9.479 0.002 1 958 174 174 GLU HA H 4.570 0.000 1 959 174 174 GLU C C 179.391 0.000 1 960 174 174 GLU CA C 60.564 0.069 1 961 174 174 GLU CB C 29.938 0.076 1 962 174 174 GLU CG C 37.498 0.000 1 963 174 174 GLU N N 117.928 0.245 1 964 175 175 TRP H H 7.356 0.000 1 965 175 175 TRP HA H 4.901 0.000 1 966 175 175 TRP C C 179.378 0.009 1 967 175 175 TRP CA C 57.000 0.074 1 968 175 175 TRP CB C 28.393 0.089 1 969 175 175 TRP CZ2 C 112.703 0.000 1 970 175 175 TRP N N 119.318 0.117 1 971 175 175 TRP NE1 N 131.033 0.146 1 972 176 176 ILE H H 7.747 0.000 1 973 176 176 ILE HA H 3.879 0.000 1 974 176 176 ILE C C 179.050 0.054 1 975 176 176 ILE CA C 65.331 0.000 1 976 176 176 ILE CB C 38.892 0.070 1 977 176 176 ILE CG1 C 28.658 0.128 1 978 176 176 ILE CG2 C 17.249 0.011 1 979 176 176 ILE CD1 C 15.400 0.000 1 980 176 176 ILE N N 121.321 0.120 1 981 177 177 GLU H H 8.135 0.000 1 982 177 177 GLU C C 179.108 0.082 1 983 177 177 GLU CA C 59.356 0.069 1 984 177 177 GLU CB C 29.516 0.088 1 985 177 177 GLU CG C 36.687 0.000 1 986 177 177 GLU N N 119.162 0.188 1 987 178 178 GLU H H 7.941 0.000 1 988 178 178 GLU HA H 4.113 0.000 1 989 178 178 GLU C C 179.596 0.087 1 990 178 178 GLU CA C 59.342 0.075 1 991 178 178 GLU CB C 29.431 0.022 1 992 178 178 GLU CG C 36.308 0.137 1 993 178 178 GLU CD C 183.472 0.071 1 994 178 178 GLU N N 120.230 0.155 1 995 179 179 GLU H H 8.060 0.000 1 996 179 179 GLU C C 179.033 0.000 1 997 179 179 GLU CA C 59.445 0.000 1 998 179 179 GLU CB C 28.164 0.000 1 999 179 179 GLU N N 120.259 0.302 1 1000 180 180 LYS C C 179.459 0.000 1 1001 181 181 ALA C C 175.242 0.000 1 1002 181 181 ALA CA C 54.341 0.165 1 1003 181 181 ALA CB C 18.098 0.000 1 1004 181 181 ALA N N 121.315 0.152 1 stop_ save_