data_27458 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and Side-chain Chemical Shift Assignments for MarH ; _BMRB_accession_number 27458 _BMRB_flat_file_name bmr27458.str _Entry_type original _Submission_date 2018-04-20 _Accession_date 2018-04-20 _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 Liu Bin . . 2 Hu Kaifeng . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 632 "13C chemical shifts" 489 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-11-07 update BMRB 'update entry citation' 2018-06-20 original author 'original release' stop_ _Original_release_date 2018-04-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone and side-chain chemical shift assignments of MarH, a critical intermediary epimerase for biosynthesis of Maremycins in Streptomyces ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30054867 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Bin . . 2 Fang Shiqi . . 3 Ma Xiaofang . . 4 Bai Zhiqiang . . 5 Hu Kaifeng . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 12 _Journal_issue 2 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 335 _Page_last 338 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MarH dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MarH dimer, subunit 1' $MarH 'MarH dimer, subunit 2' $MarH 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_MarH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MarH _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 126 _Mol_residue_sequence ; GSRPADPEIVEGLPIPLAVA GHHQPAPFYLTADMFGGLPV QLAGGELSTLVGKPVAAPHT HPVDELYLLVSPNKGGARIE VQLDGRRHELLSPAVMRIPA GSEHCFLTLEAEVGSYCFGI LLGDRL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ARG 4 PRO 5 ALA 6 ASP 7 PRO 8 GLU 9 ILE 10 VAL 11 GLU 12 GLY 13 LEU 14 PRO 15 ILE 16 PRO 17 LEU 18 ALA 19 VAL 20 ALA 21 GLY 22 HIS 23 HIS 24 GLN 25 PRO 26 ALA 27 PRO 28 PHE 29 TYR 30 LEU 31 THR 32 ALA 33 ASP 34 MET 35 PHE 36 GLY 37 GLY 38 LEU 39 PRO 40 VAL 41 GLN 42 LEU 43 ALA 44 GLY 45 GLY 46 GLU 47 LEU 48 SER 49 THR 50 LEU 51 VAL 52 GLY 53 LYS 54 PRO 55 VAL 56 ALA 57 ALA 58 PRO 59 HIS 60 THR 61 HIS 62 PRO 63 VAL 64 ASP 65 GLU 66 LEU 67 TYR 68 LEU 69 LEU 70 VAL 71 SER 72 PRO 73 ASN 74 LYS 75 GLY 76 GLY 77 ALA 78 ARG 79 ILE 80 GLU 81 VAL 82 GLN 83 LEU 84 ASP 85 GLY 86 ARG 87 ARG 88 HIS 89 GLU 90 LEU 91 LEU 92 SER 93 PRO 94 ALA 95 VAL 96 MET 97 ARG 98 ILE 99 PRO 100 ALA 101 GLY 102 SER 103 GLU 104 HIS 105 CYS 106 PHE 107 LEU 108 THR 109 LEU 110 GLU 111 ALA 112 GLU 113 VAL 114 GLY 115 SER 116 TYR 117 CYS 118 PHE 119 GLY 120 ILE 121 LEU 122 LEU 123 GLY 124 ASP 125 ARG 126 LEU 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 $MarH Streptomyces 1883 Bacteria . Streptomyces . 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 $MarH 'recombinant technology' . Escherichia coli . pET28a 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 $MarH 0.4 mM '[U-99% 13C; U-99% 15N]' Na2HPO4 50 mM 'natural abundance' KH2PO4 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _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' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D CCH-TOCSY' 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 'MarH dimer, subunit 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER HA H 4.486 0.002 1 2 2 2 SER HB2 H 3.848 0.002 2 3 2 2 SER C C 174.055 0.000 1 4 2 2 SER CA C 58.449 0.055 1 5 2 2 SER CB C 64.005 0.099 1 6 3 3 ARG H H 8.430 0.002 1 7 3 3 ARG HA H 4.688 0.002 1 8 3 3 ARG HB2 H 1.742 0.004 2 9 3 3 ARG HB3 H 1.828 0.007 2 10 3 3 ARG HG2 H 1.662 0.005 2 11 3 3 ARG HG3 H 1.824 0.010 2 12 3 3 ARG HD2 H 3.203 0.003 2 13 3 3 ARG HD3 H 3.203 0.003 2 14 3 3 ARG HE H 7.462 0.003 1 15 3 3 ARG CA C 53.970 0.025 1 16 3 3 ARG CB C 30.426 0.024 1 17 3 3 ARG CG C 26.848 0.092 1 18 3 3 ARG CD C 43.449 0.027 1 19 3 3 ARG CZ C 159.311 0.000 1 20 3 3 ARG N N 123.761 0.073 1 21 3 3 ARG NE N 83.000 0.000 1 22 4 4 PRO HA H 4.413 0.004 1 23 4 4 PRO HB2 H 1.946 0.004 2 24 4 4 PRO HB3 H 2.365 0.003 2 25 4 4 PRO HG2 H 2.010 0.014 2 26 4 4 PRO HG3 H 2.043 0.016 2 27 4 4 PRO HD2 H 3.623 0.002 2 28 4 4 PRO HD3 H 3.838 0.001 2 29 4 4 PRO C C 176.475 0.000 1 30 4 4 PRO CA C 63.110 0.037 1 31 4 4 PRO CB C 32.173 0.027 1 32 4 4 PRO CG C 27.452 0.035 1 33 4 4 PRO CD C 50.694 0.041 1 34 5 5 ALA H H 8.656 0.002 1 35 5 5 ALA HA H 4.256 0.002 1 36 5 5 ALA HB H 1.367 0.001 1 37 5 5 ALA C C 177.465 0.000 1 38 5 5 ALA CA C 52.425 0.062 1 39 5 5 ALA CB C 19.282 0.018 1 40 5 5 ALA N N 124.730 0.074 1 41 6 6 ASP H H 8.247 0.007 1 42 6 6 ASP HA H 4.862 0.004 1 43 6 6 ASP HB2 H 2.476 0.002 2 44 6 6 ASP HB3 H 2.761 0.002 2 45 6 6 ASP CA C 52.643 0.034 1 46 6 6 ASP CB C 40.553 0.065 1 47 6 6 ASP N N 121.318 0.057 1 48 7 7 PRO HA H 4.359 0.006 1 49 7 7 PRO HB2 H 1.584 0.004 2 50 7 7 PRO HB3 H 1.619 0.009 2 51 7 7 PRO HG2 H 1.418 0.003 2 52 7 7 PRO HG3 H 1.722 0.004 2 53 7 7 PRO HD2 H 3.576 0.007 2 54 7 7 PRO HD3 H 3.658 0.003 2 55 7 7 PRO C C 176.218 0.000 1 56 7 7 PRO CA C 62.238 0.035 1 57 7 7 PRO CB C 32.105 0.068 1 58 7 7 PRO CG C 26.909 0.069 1 59 7 7 PRO CD C 50.234 0.054 1 60 8 8 GLU H H 9.276 0.007 1 61 8 8 GLU HA H 4.460 0.003 1 62 8 8 GLU HB2 H 2.091 0.004 2 63 8 8 GLU HB3 H 2.171 0.007 2 64 8 8 GLU HG2 H 2.193 0.008 2 65 8 8 GLU HG3 H 2.273 0.002 2 66 8 8 GLU C C 174.121 0.000 1 67 8 8 GLU CA C 56.228 0.039 1 68 8 8 GLU CB C 30.753 0.052 1 69 8 8 GLU CG C 36.586 0.065 1 70 8 8 GLU N N 124.123 0.078 1 71 9 9 ILE H H 7.996 0.005 1 72 9 9 ILE HA H 5.031 0.003 1 73 9 9 ILE HB H 1.710 0.002 1 74 9 9 ILE HG12 H 1.442 0.004 2 75 9 9 ILE HG13 H 0.898 0.009 2 76 9 9 ILE HG2 H 0.914 0.004 1 77 9 9 ILE HD1 H 0.837 0.005 1 78 9 9 ILE C C 176.143 0.000 1 79 9 9 ILE CA C 60.233 0.039 1 80 9 9 ILE CB C 42.504 0.056 1 81 9 9 ILE CG1 C 27.953 0.046 1 82 9 9 ILE CG2 C 17.910 0.041 1 83 9 9 ILE CD1 C 14.173 0.038 1 84 9 9 ILE N N 123.437 0.065 1 85 10 10 VAL H H 9.429 0.004 1 86 10 10 VAL HA H 4.300 0.002 1 87 10 10 VAL HB H 2.078 0.007 1 88 10 10 VAL HG1 H 0.982 0.007 2 89 10 10 VAL HG2 H 0.778 0.002 2 90 10 10 VAL C C 174.959 0.000 1 91 10 10 VAL CA C 62.755 0.096 1 92 10 10 VAL CB C 33.522 0.035 1 93 10 10 VAL CG1 C 21.573 0.048 2 94 10 10 VAL CG2 C 21.507 0.051 2 95 10 10 VAL N N 128.823 0.125 1 96 11 11 GLU H H 8.552 0.004 1 97 11 11 GLU HA H 4.903 0.006 1 98 11 11 GLU HB2 H 2.053 0.003 2 99 11 11 GLU HB3 H 2.305 0.009 2 100 11 11 GLU HG2 H 2.295 0.004 2 101 11 11 GLU HG3 H 2.358 0.003 2 102 11 11 GLU C C 176.503 0.000 1 103 11 11 GLU CA C 55.110 0.038 1 104 11 11 GLU CB C 32.329 0.037 1 105 11 11 GLU CG C 37.027 0.040 1 106 11 11 GLU N N 124.607 0.074 1 107 12 12 GLY H H 8.722 0.004 1 108 12 12 GLY HA2 H 3.778 0.003 2 109 12 12 GLY HA3 H 4.081 0.005 2 110 12 12 GLY C C 173.908 0.000 1 111 12 12 GLY CA C 46.707 0.066 1 112 12 12 GLY N N 109.665 0.120 1 113 13 13 LEU H H 7.324 0.006 1 114 13 13 LEU HA H 4.204 0.002 1 115 13 13 LEU HB2 H 1.239 0.006 2 116 13 13 LEU HB3 H 1.592 0.006 2 117 13 13 LEU HG H 1.111 0.003 1 118 13 13 LEU HD1 H 1.515 0.006 2 119 13 13 LEU HD2 H 0.946 0.005 2 120 13 13 LEU CA C 52.145 0.055 1 121 13 13 LEU CB C 44.340 0.039 1 122 13 13 LEU CG C 26.877 0.030 1 123 13 13 LEU CD1 C 26.911 0.051 2 124 13 13 LEU CD2 C 22.768 0.083 2 125 13 13 LEU N N 118.267 0.054 1 126 14 14 PRO HA H 4.064 0.005 1 127 14 14 PRO HB2 H 1.106 0.007 2 128 14 14 PRO HB3 H 1.403 0.006 2 129 14 14 PRO HG2 H 1.717 0.003 2 130 14 14 PRO HG3 H 1.862 0.005 2 131 14 14 PRO HD2 H 3.455 0.009 2 132 14 14 PRO HD3 H 3.700 0.004 2 133 14 14 PRO C C 175.091 0.000 1 134 14 14 PRO CA C 61.712 0.081 1 135 14 14 PRO CB C 34.862 0.054 1 136 14 14 PRO CG C 24.142 0.046 1 137 14 14 PRO CD C 50.138 0.044 1 138 15 15 ILE H H 9.587 0.007 1 139 15 15 ILE HA H 4.431 0.002 1 140 15 15 ILE HB H 1.637 0.006 1 141 15 15 ILE HG12 H 1.497 0.004 2 142 15 15 ILE HG13 H 1.070 0.004 2 143 15 15 ILE HG2 H 0.782 0.003 1 144 15 15 ILE HD1 H 0.685 0.008 1 145 15 15 ILE CA C 58.253 0.034 1 146 15 15 ILE CB C 40.171 0.013 1 147 15 15 ILE CG1 C 27.689 0.061 1 148 15 15 ILE CG2 C 16.931 0.014 1 149 15 15 ILE CD1 C 13.697 0.031 1 150 15 15 ILE N N 123.988 0.086 1 151 16 16 PRO HA H 5.068 0.002 1 152 16 16 PRO HB2 H 1.797 0.005 2 153 16 16 PRO HB3 H 1.962 0.008 2 154 16 16 PRO HG2 H 1.937 0.004 2 155 16 16 PRO HG3 H 2.248 0.004 2 156 16 16 PRO HD2 H 3.734 0.009 2 157 16 16 PRO HD3 H 3.951 0.009 2 158 16 16 PRO C C 177.251 0.000 1 159 16 16 PRO CA C 61.441 0.050 1 160 16 16 PRO CB C 31.550 0.097 1 161 16 16 PRO CG C 27.563 0.046 1 162 16 16 PRO CD C 50.559 0.053 1 163 17 17 LEU H H 9.016 0.004 1 164 17 17 LEU HA H 4.691 0.003 1 165 17 17 LEU HB2 H 1.004 0.006 2 166 17 17 LEU HB3 H 1.492 0.006 2 167 17 17 LEU HG H 1.221 0.004 1 168 17 17 LEU HD1 H 0.615 0.002 2 169 17 17 LEU C C 175.953 0.000 1 170 17 17 LEU CA C 53.613 0.041 1 171 17 17 LEU CB C 44.812 0.048 1 172 17 17 LEU CG C 26.277 0.088 1 173 17 17 LEU CD1 C 23.438 0.106 2 174 17 17 LEU CD2 C 23.899 0.055 2 175 17 17 LEU N N 126.988 0.113 1 176 18 18 ALA H H 8.296 0.007 1 177 18 18 ALA HA H 4.425 0.005 1 178 18 18 ALA HB H 1.255 0.003 1 179 18 18 ALA C C 177.236 0.000 1 180 18 18 ALA CA C 52.350 0.033 1 181 18 18 ALA CB C 18.368 0.013 1 182 18 18 ALA N N 125.409 0.107 1 183 19 19 VAL H H 7.985 0.009 1 184 19 19 VAL HA H 4.169 0.006 1 185 19 19 VAL HB H 1.124 0.006 1 186 19 19 VAL HG1 H 1.118 0.006 2 187 19 19 VAL HG2 H 0.960 0.004 2 188 19 19 VAL C C 175.172 0.000 1 189 19 19 VAL CA C 61.192 0.075 1 190 19 19 VAL CB C 35.756 0.040 1 191 19 19 VAL CG1 C 21.674 0.104 2 192 19 19 VAL CG2 C 21.605 0.076 2 193 19 19 VAL N N 122.226 0.043 1 194 20 20 ALA H H 8.852 0.006 1 195 20 20 ALA HA H 4.085 0.004 1 196 20 20 ALA HB H 1.520 0.002 1 197 20 20 ALA C C 177.894 0.000 1 198 20 20 ALA CA C 54.287 0.056 1 199 20 20 ALA CB C 18.564 0.039 1 200 20 20 ALA N N 131.409 0.150 1 201 21 21 GLY H H 8.621 0.010 1 202 21 21 GLY C C 175.237 0.000 1 203 21 21 GLY CA C 45.349 0.009 1 204 21 21 GLY N N 108.635 0.152 1 205 22 22 HIS H H 8.179 0.006 1 206 22 22 HIS HA H 4.496 0.004 1 207 22 22 HIS HB2 H 3.594 0.003 2 208 22 22 HIS HB3 H 3.651 0.004 2 209 22 22 HIS CA C 56.200 0.075 1 210 22 22 HIS CB C 28.291 0.058 1 211 22 22 HIS N N 119.346 0.020 1 212 23 23 HIS HA H 4.484 0.002 1 213 23 23 HIS HB2 H 3.072 0.003 2 214 23 23 HIS HB3 H 3.215 0.002 2 215 23 23 HIS C C 175.074 0.000 1 216 23 23 HIS CA C 57.837 0.080 1 217 23 23 HIS CB C 30.193 0.017 1 218 24 24 GLN H H 8.225 0.003 1 219 24 24 GLN HA H 4.770 0.003 1 220 24 24 GLN HB2 H 1.830 0.003 2 221 24 24 GLN HB3 H 2.208 0.005 2 222 24 24 GLN HG2 H 2.359 0.001 2 223 24 24 GLN HE21 H 7.663 0.000 2 224 24 24 GLN HE22 H 6.934 0.000 2 225 24 24 GLN CA C 53.001 0.023 1 226 24 24 GLN CB C 29.340 0.031 1 227 24 24 GLN CG C 33.516 0.026 1 228 24 24 GLN N N 118.077 0.030 1 229 24 24 GLN NE2 N 112.869 0.002 1 230 25 25 PRO HA H 4.268 0.006 1 231 25 25 PRO HB2 H 1.580 0.003 2 232 25 25 PRO HG2 H 1.888 0.005 2 233 25 25 PRO HG3 H 2.048 0.010 2 234 25 25 PRO HD2 H 3.581 0.005 2 235 25 25 PRO HD3 H 3.772 0.008 2 236 25 25 PRO C C 175.833 0.000 1 237 25 25 PRO CA C 63.731 0.069 1 238 25 25 PRO CB C 32.143 0.043 1 239 25 25 PRO CG C 27.765 0.056 1 240 25 25 PRO CD C 50.408 0.058 1 241 26 26 ALA H H 8.975 0.006 1 242 26 26 ALA HA H 4.858 0.002 1 243 26 26 ALA HB H 1.124 0.001 1 244 26 26 ALA CA C 49.234 0.021 1 245 26 26 ALA CB C 19.960 0.019 1 246 26 26 ALA N N 129.367 0.134 1 247 27 27 PRO HA H 4.411 0.009 1 248 27 27 PRO HB2 H 1.997 0.006 2 249 27 27 PRO HB3 H 2.132 0.007 2 250 27 27 PRO HG2 H 2.009 0.001 2 251 27 27 PRO HG3 H 2.591 0.004 2 252 27 27 PRO HD2 H 3.649 0.015 2 253 27 27 PRO HD3 H 3.936 0.007 2 254 27 27 PRO C C 175.243 0.000 1 255 27 27 PRO CA C 61.761 0.050 1 256 27 27 PRO CB C 31.099 0.287 1 257 27 27 PRO CG C 27.843 0.051 1 258 27 27 PRO CD C 50.497 0.039 1 259 28 28 PHE H H 8.990 0.003 1 260 28 28 PHE HA H 4.752 0.003 1 261 28 28 PHE HB2 H 2.454 0.003 2 262 28 28 PHE HB3 H 3.410 0.005 2 263 28 28 PHE C C 175.988 0.000 1 264 28 28 PHE CA C 58.616 0.050 1 265 28 28 PHE CB C 40.290 0.030 1 266 28 28 PHE N N 124.050 0.075 1 267 29 29 TYR H H 8.959 0.007 1 268 29 29 TYR HA H 4.498 0.003 1 269 29 29 TYR HB2 H 2.312 0.003 2 270 29 29 TYR HB3 H 2.922 0.004 2 271 29 29 TYR C C 172.778 0.000 1 272 29 29 TYR CA C 59.733 0.049 1 273 29 29 TYR CB C 41.221 0.078 1 274 29 29 TYR N N 118.471 0.034 1 275 30 30 LEU H H 7.675 0.007 1 276 30 30 LEU HA H 5.208 0.011 1 277 30 30 LEU HB2 H 1.337 0.006 2 278 30 30 LEU HB3 H 1.618 0.043 2 279 30 30 LEU HG H 1.547 0.012 1 280 30 30 LEU HD1 H 1.082 0.003 2 281 30 30 LEU HD2 H 0.688 0.004 2 282 30 30 LEU C C 177.400 0.000 1 283 30 30 LEU CA C 53.531 0.089 1 284 30 30 LEU CB C 44.395 0.041 1 285 30 30 LEU CG C 27.001 0.078 1 286 30 30 LEU CD1 C 25.503 0.048 1 287 30 30 LEU CD2 C 25.646 0.066 1 288 30 30 LEU N N 110.863 0.106 1 289 31 31 THR H H 8.275 0.005 1 290 31 31 THR HA H 5.080 0.006 1 291 31 31 THR HB H 4.323 0.003 1 292 31 31 THR HG2 H 0.959 0.005 1 293 31 31 THR C C 175.654 0.000 1 294 31 31 THR CA C 59.423 0.042 1 295 31 31 THR CB C 70.790 0.053 1 296 31 31 THR CG2 C 22.600 0.129 1 297 31 31 THR N N 111.328 0.082 1 298 32 32 ALA H H 8.713 0.012 1 299 32 32 ALA HA H 4.060 0.004 1 300 32 32 ALA HB H 1.302 0.002 1 301 32 32 ALA C C 176.797 0.000 1 302 32 32 ALA CA C 54.515 0.043 1 303 32 32 ALA CB C 18.700 0.033 1 304 32 32 ALA N N 120.188 0.042 1 305 33 33 ASP H H 8.638 0.004 1 306 33 33 ASP HA H 4.426 0.002 1 307 33 33 ASP HB2 H 2.531 0.010 2 308 33 33 ASP HB3 H 2.595 0.008 2 309 33 33 ASP C C 176.673 0.000 1 310 33 33 ASP CA C 53.187 0.073 1 311 33 33 ASP CB C 40.610 0.067 1 312 33 33 ASP N N 111.927 0.092 1 313 34 34 MET H H 7.485 0.005 1 314 34 34 MET HA H 3.651 0.004 1 315 34 34 MET HB2 H 2.089 0.006 2 316 34 34 MET HB3 H 2.876 0.005 2 317 34 34 MET HG2 H 1.395 0.011 2 318 34 34 MET HG3 H 1.909 0.005 2 319 34 34 MET C C 176.265 0.000 1 320 34 34 MET CA C 57.975 0.038 1 321 34 34 MET CB C 33.266 0.129 1 322 34 34 MET CG C 33.404 0.116 1 323 34 34 MET N N 121.358 0.052 1 324 35 35 PHE H H 8.492 0.003 1 325 35 35 PHE HA H 4.249 0.002 1 326 35 35 PHE HB2 H 3.059 0.045 2 327 35 35 PHE HB3 H 3.203 0.005 2 328 35 35 PHE C C 176.167 0.000 1 329 35 35 PHE CA C 57.932 0.036 1 330 35 35 PHE CB C 36.270 0.043 1 331 35 35 PHE N N 113.867 0.077 1 332 36 36 GLY H H 8.087 0.003 1 333 36 36 GLY HA2 H 3.738 0.005 2 334 36 36 GLY HA3 H 4.203 0.021 2 335 36 36 GLY C C 174.467 0.000 1 336 36 36 GLY CA C 45.389 0.059 1 337 36 36 GLY N N 106.001 0.177 1 338 37 37 GLY H H 8.068 0.006 1 339 37 37 GLY HA2 H 4.097 0.004 2 340 37 37 GLY HA3 H 4.360 0.001 2 341 37 37 GLY C C 173.269 0.000 1 342 37 37 GLY CA C 44.825 0.064 1 343 37 37 GLY N N 112.615 0.080 1 344 38 38 LEU H H 8.889 0.003 1 345 38 38 LEU HA H 5.051 0.003 1 346 38 38 LEU HB2 H 1.203 0.005 2 347 38 38 LEU HB3 H 2.098 0.005 2 348 38 38 LEU HG H 1.056 0.004 1 349 38 38 LEU HD1 H 2.246 0.003 2 350 38 38 LEU HD2 H 1.064 0.003 2 351 38 38 LEU CA C 51.205 0.033 1 352 38 38 LEU CB C 46.351 0.044 1 353 38 38 LEU CG C 27.910 0.061 1 354 38 38 LEU CD1 C 25.910 0.049 2 355 38 38 LEU CD2 C 24.948 0.058 2 356 38 38 LEU N N 126.810 0.098 1 357 39 39 PRO HA H 4.582 0.006 1 358 39 39 PRO HB2 H 1.926 0.006 2 359 39 39 PRO HB3 H 2.191 0.008 2 360 39 39 PRO HG2 H 1.555 0.007 2 361 39 39 PRO HG3 H 2.168 0.010 2 362 39 39 PRO HD2 H 3.412 0.004 2 363 39 39 PRO HD3 H 3.924 0.003 2 364 39 39 PRO C C 175.185 0.000 1 365 39 39 PRO CA C 62.846 0.068 1 366 39 39 PRO CB C 32.332 0.050 1 367 39 39 PRO CG C 26.354 0.044 1 368 39 39 PRO CD C 49.844 0.084 1 369 40 40 VAL H H 6.568 0.006 1 370 40 40 VAL HA H 5.129 0.002 1 371 40 40 VAL HB H 2.108 0.003 1 372 40 40 VAL HG1 H 0.655 0.003 2 373 40 40 VAL HG2 H 0.335 0.001 2 374 40 40 VAL C C 172.898 0.000 1 375 40 40 VAL CA C 57.469 0.068 1 376 40 40 VAL CB C 35.477 0.038 1 377 40 40 VAL CG1 C 22.834 0.011 2 378 40 40 VAL CG2 C 16.703 0.013 2 379 40 40 VAL N N 107.067 0.142 1 380 41 41 GLN H H 8.249 0.007 1 381 41 41 GLN HA H 4.501 0.003 1 382 41 41 GLN HB2 H 2.116 0.006 2 383 41 41 GLN HB3 H 2.629 0.005 2 384 41 41 GLN HG2 H 1.910 0.006 2 385 41 41 GLN HG3 H 2.743 0.006 2 386 41 41 GLN HE21 H 7.534 0.000 2 387 41 41 GLN HE22 H 6.657 0.000 2 388 41 41 GLN C C 174.030 0.000 1 389 41 41 GLN CA C 54.818 0.123 1 390 41 41 GLN CB C 33.672 0.073 1 391 41 41 GLN CG C 35.581 0.077 1 392 41 41 GLN N N 111.187 0.115 1 393 41 41 GLN NE2 N 110.123 0.001 1 394 42 42 LEU H H 9.223 0.008 1 395 42 42 LEU HA H 5.474 0.005 1 396 42 42 LEU HB2 H 1.288 0.007 2 397 42 42 LEU HB3 H 1.500 0.007 2 398 42 42 LEU HG H 1.395 0.003 1 399 42 42 LEU HD1 H 0.254 0.003 2 400 42 42 LEU HD2 H 0.330 0.013 2 401 42 42 LEU C C 173.566 0.000 1 402 42 42 LEU CA C 56.069 0.067 1 403 42 42 LEU CB C 47.510 0.039 1 404 42 42 LEU CG C 28.284 0.069 1 405 42 42 LEU CD1 C 26.563 0.056 2 406 42 42 LEU CD2 C 25.806 0.052 2 407 42 42 LEU N N 124.336 0.085 1 408 43 43 ALA H H 8.997 0.007 1 409 43 43 ALA HA H 5.201 0.002 1 410 43 43 ALA HB H 0.193 0.002 1 411 43 43 ALA C C 176.430 0.000 1 412 43 43 ALA CA C 50.675 0.036 1 413 43 43 ALA CB C 21.624 0.027 1 414 43 43 ALA N N 132.341 0.177 1 415 44 44 GLY H H 8.446 0.005 1 416 44 44 GLY HA2 H 4.194 0.004 2 417 44 44 GLY HA3 H 4.986 0.002 2 418 44 44 GLY C C 171.994 0.000 1 419 44 44 GLY CA C 45.816 0.064 1 420 44 44 GLY N N 105.676 0.170 1 421 45 45 GLY H H 7.311 0.004 1 422 45 45 GLY HA2 H 4.082 0.013 2 423 45 45 GLY C C 181.473 0.000 1 424 45 45 GLY CA C 45.674 0.019 1 425 45 45 GLY N N 104.032 0.153 1 426 46 46 GLU H H 8.252 0.006 1 427 46 46 GLU HA H 3.957 0.004 1 428 46 46 GLU HB2 H 1.296 0.008 2 429 46 46 GLU HG2 H 1.815 0.008 2 430 46 46 GLU HG3 H 1.941 0.005 2 431 46 46 GLU C C 180.133 0.000 1 432 46 46 GLU CA C 56.078 0.090 1 433 46 46 GLU CB C 29.741 0.060 1 434 46 46 GLU CG C 36.358 0.081 1 435 46 46 GLU N N 124.710 0.072 1 436 47 47 LEU H H 8.338 0.006 1 437 47 47 LEU HA H 4.182 0.004 1 438 47 47 LEU HB2 H 1.161 0.005 2 439 47 47 LEU HB3 H 1.756 0.010 2 440 47 47 LEU HG H 1.183 0.305 1 441 47 47 LEU HD1 H 0.522 0.001 2 442 47 47 LEU HD2 H 0.768 0.002 2 443 47 47 LEU C C 179.262 0.000 1 444 47 47 LEU CA C 55.980 0.109 1 445 47 47 LEU CB C 43.799 0.081 1 446 47 47 LEU CG C 26.138 0.093 1 447 47 47 LEU CD1 C 25.243 0.058 2 448 47 47 LEU CD2 C 21.508 0.022 2 449 47 47 LEU N N 120.650 0.045 1 450 48 48 SER H H 8.452 0.032 1 451 48 48 SER HA H 3.941 0.007 1 452 48 48 SER HB2 H 3.822 0.003 2 453 48 48 SER HB3 H 3.992 0.003 2 454 48 48 SER C C 177.071 0.000 1 455 48 48 SER CA C 63.507 0.094 1 456 48 48 SER CB C 61.627 0.048 1 457 48 48 SER N N 116.771 0.067 1 458 49 49 THR H H 7.892 0.006 1 459 49 49 THR HA H 4.542 0.006 1 460 49 49 THR HB H 4.467 0.005 1 461 49 49 THR HG2 H 1.234 0.002 1 462 49 49 THR C C 175.344 0.000 1 463 49 49 THR CA C 62.179 0.045 1 464 49 49 THR CB C 69.108 0.054 1 465 49 49 THR CG2 C 21.613 0.052 1 466 49 49 THR N N 110.598 0.106 1 467 50 50 LEU H H 7.853 0.006 1 468 50 50 LEU HA H 4.507 0.003 1 469 50 50 LEU HB2 H 1.642 0.011 2 470 50 50 LEU HB3 H 1.901 0.001 2 471 50 50 LEU HG H 0.790 0.011 1 472 50 50 LEU HD1 H 0.134 0.002 2 473 50 50 LEU HD2 H 0.785 0.001 2 474 50 50 LEU C C 177.346 0.000 1 475 50 50 LEU CA C 54.237 0.131 1 476 50 50 LEU CB C 42.695 0.067 1 477 50 50 LEU CG C 25.821 0.100 1 478 50 50 LEU CD1 C 23.193 0.046 2 479 50 50 LEU CD2 C 22.934 0.013 2 480 50 50 LEU N N 121.451 0.071 1 481 51 51 VAL H H 7.376 0.006 1 482 51 51 VAL HA H 3.294 0.002 1 483 51 51 VAL HB H 1.960 0.003 1 484 51 51 VAL HG1 H 0.948 0.003 2 485 51 51 VAL HG2 H 0.788 0.002 2 486 51 51 VAL C C 178.237 0.000 1 487 51 51 VAL CA C 65.434 0.036 1 488 51 51 VAL CB C 30.953 0.064 1 489 51 51 VAL CG1 C 22.469 0.039 2 490 51 51 VAL CG2 C 21.217 0.032 2 491 51 51 VAL N N 122.205 0.048 1 492 52 52 GLY H H 8.685 0.007 1 493 52 52 GLY HA2 H 3.763 0.003 2 494 52 52 GLY HA3 H 4.164 0.006 2 495 52 52 GLY C C 173.808 0.000 1 496 52 52 GLY CA C 46.186 0.055 1 497 52 52 GLY N N 114.987 0.078 1 498 53 53 LYS H H 7.952 0.011 1 499 53 53 LYS HA H 4.837 0.004 1 500 53 53 LYS HB2 H 1.568 0.006 2 501 53 53 LYS HB3 H 1.650 0.005 2 502 53 53 LYS HG2 H 1.207 0.009 2 503 53 53 LYS HG3 H 1.290 0.013 2 504 53 53 LYS HD2 H 1.654 0.004 2 505 53 53 LYS HD3 H 1.654 0.004 2 506 53 53 LYS HE2 H 2.968 0.002 2 507 53 53 LYS HE3 H 2.968 0.002 2 508 53 53 LYS CA C 52.852 0.032 1 509 53 53 LYS CB C 33.450 0.029 1 510 53 53 LYS CG C 24.067 0.031 1 511 53 53 LYS CD C 29.456 0.055 1 512 53 53 LYS CE C 42.426 0.041 1 513 53 53 LYS N N 121.893 0.042 1 514 54 54 PRO HA H 4.359 0.013 1 515 54 54 PRO CA C 62.404 0.100 1 516 54 54 PRO CB C 32.038 0.001 1 517 54 54 PRO CG C 26.976 0.000 1 518 54 54 PRO CD C 50.158 0.000 1 519 55 55 VAL H H 8.069 0.005 1 520 55 55 VAL HA H 4.176 0.007 1 521 55 55 VAL HB H 2.302 0.006 1 522 55 55 VAL HG1 H 0.983 0.009 2 523 55 55 VAL HG2 H 0.745 0.008 2 524 55 55 VAL C C 175.974 0.000 1 525 55 55 VAL CA C 62.183 0.064 1 526 55 55 VAL CB C 32.154 0.089 1 527 55 55 VAL CG1 C 21.736 0.109 2 528 55 55 VAL CG2 C 18.629 0.080 2 529 55 55 VAL N N 116.173 0.236 1 530 56 56 ALA H H 7.833 0.005 1 531 56 56 ALA HA H 4.371 0.003 1 532 56 56 ALA HB H 0.442 0.014 1 533 56 56 ALA C C 176.280 0.000 1 534 56 56 ALA CA C 50.679 0.045 1 535 56 56 ALA CB C 21.926 0.060 1 536 56 56 ALA N N 120.360 0.050 1 537 57 57 ALA H H 7.708 0.005 1 538 57 57 ALA HA H 4.583 0.003 1 539 57 57 ALA HB H 1.389 0.003 1 540 57 57 ALA CA C 50.304 0.024 1 541 57 57 ALA CB C 17.762 0.012 1 542 57 57 ALA N N 123.837 0.036 1 543 58 58 PRO HA H 4.380 0.003 1 544 58 58 PRO HB2 H 1.899 0.008 2 545 58 58 PRO HB3 H 2.270 0.009 2 546 58 58 PRO HD2 H 3.616 0.010 2 547 58 58 PRO HD3 H 3.828 0.007 2 548 58 58 PRO C C 176.839 0.000 1 549 58 58 PRO CA C 63.128 0.059 1 550 58 58 PRO CB C 32.108 0.046 1 551 58 58 PRO CG C 27.440 0.004 1 552 58 58 PRO CD C 50.722 0.056 1 553 59 59 HIS H H 8.474 0.002 1 554 59 59 HIS HA H 5.036 0.002 1 555 59 59 HIS HB2 H 2.906 0.005 2 556 59 59 HIS HB3 H 3.145 0.006 2 557 59 59 HIS C C 171.589 0.000 1 558 59 59 HIS CA C 55.003 0.074 1 559 59 59 HIS CB C 30.798 0.027 1 560 59 59 HIS N N 120.564 0.031 1 561 60 60 THR H H 8.331 0.009 1 562 60 60 THR HA H 4.668 0.004 1 563 60 60 THR HB H 3.857 0.023 1 564 60 60 THR HG2 H 0.849 0.000 1 565 60 60 THR C C 172.938 0.000 1 566 60 60 THR CA C 59.704 0.076 1 567 60 60 THR CB C 72.706 0.051 1 568 60 60 THR CG2 C 20.584 0.000 1 569 60 60 THR N N 108.032 0.150 1 570 61 61 HIS H H 9.449 0.004 1 571 61 61 HIS HA H 5.485 0.002 1 572 61 61 HIS HB2 H 3.110 0.005 2 573 61 61 HIS HB3 H 3.372 0.007 2 574 61 61 HIS CA C 52.624 0.024 1 575 61 61 HIS CB C 30.318 0.046 1 576 61 61 HIS N N 115.877 0.065 1 577 62 62 PRO HA H 4.698 0.002 1 578 62 62 PRO HB2 H 1.997 0.007 2 579 62 62 PRO HB3 H 2.241 0.008 2 580 62 62 PRO HG2 H 2.005 0.003 2 581 62 62 PRO C C 175.098 0.000 1 582 62 62 PRO CA C 62.866 0.049 1 583 62 62 PRO CB C 31.763 0.051 1 584 62 62 PRO CG C 27.237 0.081 1 585 63 63 VAL H H 6.764 0.006 1 586 63 63 VAL HA H 4.596 0.002 1 587 63 63 VAL HB H 2.186 0.002 1 588 63 63 VAL HG1 H 0.843 0.002 2 589 63 63 VAL HG2 H 0.642 0.001 2 590 63 63 VAL C C 174.471 0.000 1 591 63 63 VAL CA C 57.836 0.039 1 592 63 63 VAL CB C 35.261 0.048 1 593 63 63 VAL CG1 C 22.781 0.026 2 594 63 63 VAL CG2 C 18.649 0.015 2 595 63 63 VAL N N 108.522 0.132 1 596 64 64 ASP H H 8.941 0.004 1 597 64 64 ASP HA H 4.430 0.002 1 598 64 64 ASP HB2 H 2.192 0.003 2 599 64 64 ASP HB3 H 2.689 0.004 2 600 64 64 ASP CA C 54.989 0.050 1 601 64 64 ASP CB C 41.894 0.048 1 602 64 64 ASP N N 122.844 0.065 1 603 65 65 GLU H H 8.273 0.008 1 604 65 65 GLU HA H 5.243 0.004 1 605 65 65 GLU HB2 H 1.443 0.003 2 606 65 65 GLU HB3 H 1.749 0.006 2 607 65 65 GLU C C 173.397 0.000 1 608 65 65 GLU CA C 52.864 0.068 1 609 65 65 GLU CB C 34.569 0.069 1 610 65 65 GLU N N 120.968 0.052 1 611 66 66 LEU H H 9.138 0.004 1 612 66 66 LEU HA H 5.187 0.004 1 613 66 66 LEU HB2 H 1.079 0.007 2 614 66 66 LEU HB3 H 1.675 0.005 2 615 66 66 LEU HG H 1.546 0.006 1 616 66 66 LEU HD1 H 0.898 0.005 2 617 66 66 LEU HD2 H 0.422 0.004 2 618 66 66 LEU C C 177.298 0.000 1 619 66 66 LEU CA C 51.801 0.069 1 620 66 66 LEU CB C 43.017 0.057 1 621 66 66 LEU CG C 27.073 0.110 1 622 66 66 LEU CD1 C 27.191 0.058 2 623 66 66 LEU CD2 C 22.945 0.034 2 624 66 66 LEU N N 123.666 0.066 1 625 67 67 TYR H H 9.006 0.005 1 626 67 67 TYR HA H 5.683 0.002 1 627 67 67 TYR HB2 H 2.464 0.003 2 628 67 67 TYR HB3 H 2.585 0.005 2 629 67 67 TYR C C 174.724 0.000 1 630 67 67 TYR CA C 53.899 0.064 1 631 67 67 TYR CB C 38.954 0.057 1 632 67 67 TYR N N 121.802 0.043 1 633 68 68 LEU H H 9.127 0.011 1 634 68 68 LEU HA H 4.932 0.004 1 635 68 68 LEU HB2 H 1.007 0.004 2 636 68 68 LEU HB3 H 1.757 0.005 2 637 68 68 LEU HG H 1.200 0.003 1 638 68 68 LEU HD1 H 0.162 0.003 2 639 68 68 LEU HD2 H 0.602 0.005 2 640 68 68 LEU C C 172.547 0.000 1 641 68 68 LEU CA C 53.508 0.072 1 642 68 68 LEU CB C 44.764 0.064 1 643 68 68 LEU CG C 27.864 0.060 1 644 68 68 LEU CD1 C 25.948 0.055 2 645 68 68 LEU CD2 C 23.642 0.041 2 646 68 68 LEU N N 123.780 0.053 1 647 69 69 LEU H H 8.944 0.004 1 648 69 69 LEU HA H 5.250 0.005 1 649 69 69 LEU HB2 H 0.809 0.005 2 650 69 69 LEU HB3 H 1.830 0.007 2 651 69 69 LEU HG H 0.576 0.018 1 652 69 69 LEU HD1 H 0.647 0.003 2 653 69 69 LEU C C 174.754 0.000 1 654 69 69 LEU CA C 53.021 0.071 1 655 69 69 LEU CB C 45.528 0.078 1 656 69 69 LEU CG C 27.478 0.047 1 657 69 69 LEU CD1 C 23.774 0.066 2 658 69 69 LEU N N 129.958 0.107 1 659 70 70 VAL H H 8.554 0.005 1 660 70 70 VAL HA H 4.707 0.004 1 661 70 70 VAL HB H 1.887 0.003 1 662 70 70 VAL HG1 H 0.363 0.004 2 663 70 70 VAL HG2 H 0.443 0.005 2 664 70 70 VAL C C 172.596 0.000 1 665 70 70 VAL CA C 59.577 0.030 1 666 70 70 VAL CB C 36.104 0.037 1 667 70 70 VAL CG1 C 20.712 0.011 2 668 70 70 VAL CG2 C 19.142 0.025 2 669 70 70 VAL N N 118.277 0.042 1 670 71 71 SER H H 7.786 0.012 1 671 71 71 SER HA H 5.099 0.002 1 672 71 71 SER HB2 H 4.487 0.003 2 673 71 71 SER CA C 58.248 0.108 1 674 71 71 SER CB C 64.161 0.163 1 675 71 71 SER N N 115.543 0.066 1 676 72 72 PRO HA H 4.035 0.008 1 677 72 72 PRO HB2 H 1.829 0.008 2 678 72 72 PRO HB3 H 2.254 0.005 2 679 72 72 PRO HG2 H 1.779 0.003 2 680 72 72 PRO HG3 H 2.256 0.004 2 681 72 72 PRO HD2 H 3.440 0.001 2 682 72 72 PRO C C 176.849 0.000 1 683 72 72 PRO CA C 66.698 0.053 1 684 72 72 PRO CB C 32.526 0.089 1 685 72 72 PRO CG C 28.239 0.064 1 686 72 72 PRO CD C 50.244 0.030 1 687 73 73 ASN H H 9.865 0.005 1 688 73 73 ASN HA H 4.966 0.002 1 689 73 73 ASN HB2 H 2.357 0.006 2 690 73 73 ASN HB3 H 2.965 0.003 2 691 73 73 ASN HD21 H 9.767 0.000 2 692 73 73 ASN HD22 H 6.972 0.000 2 693 73 73 ASN C C 175.362 0.000 1 694 73 73 ASN CA C 51.970 0.052 1 695 73 73 ASN CB C 40.920 0.059 1 696 73 73 ASN N N 114.800 0.053 1 697 73 73 ASN ND2 N 121.162 0.002 1 698 74 74 LYS H H 8.980 0.004 1 699 74 74 LYS HA H 4.061 0.003 1 700 74 74 LYS HB2 H 1.835 0.006 2 701 74 74 LYS HB3 H 1.927 0.006 2 702 74 74 LYS HG2 H 1.432 0.002 2 703 74 74 LYS HG3 H 1.706 0.006 2 704 74 74 LYS HD2 H 1.794 0.004 2 705 74 74 LYS HD3 H 1.864 0.003 2 706 74 74 LYS HE2 H 3.125 0.003 2 707 74 74 LYS HE3 H 3.169 0.005 2 708 74 74 LYS C C 177.845 0.000 1 709 74 74 LYS CA C 58.793 0.046 1 710 74 74 LYS CB C 32.073 0.036 1 711 74 74 LYS CG C 25.135 0.028 1 712 74 74 LYS CD C 29.611 0.032 1 713 74 74 LYS CE C 42.377 0.049 1 714 74 74 LYS N N 126.470 0.099 1 715 75 75 GLY H H 8.960 0.003 1 716 75 75 GLY HA2 H 3.726 0.005 2 717 75 75 GLY HA3 H 4.095 0.004 2 718 75 75 GLY C C 174.270 0.000 1 719 75 75 GLY CA C 45.845 0.139 1 720 75 75 GLY N N 116.692 0.037 1 721 76 76 GLY H H 8.020 0.006 1 722 76 76 GLY HA2 H 3.651 0.004 2 723 76 76 GLY HA3 H 3.905 0.004 2 724 76 76 GLY C C 172.933 0.000 1 725 76 76 GLY CA C 45.544 0.084 1 726 76 76 GLY N N 106.697 0.129 1 727 77 77 ALA H H 7.813 0.006 1 728 77 77 ALA HA H 4.920 0.004 1 729 77 77 ALA HB H 1.351 0.001 1 730 77 77 ALA C C 174.425 0.000 1 731 77 77 ALA CA C 50.362 0.038 1 732 77 77 ALA CB C 21.723 0.028 1 733 77 77 ALA N N 121.805 0.035 1 734 78 78 ARG H H 8.899 0.010 1 735 78 78 ARG HA H 5.508 0.004 1 736 78 78 ARG HB2 H 1.681 0.006 2 737 78 78 ARG HB3 H 1.681 0.006 2 738 78 78 ARG HG2 H 1.300 0.003 2 739 78 78 ARG HG3 H 1.524 0.005 2 740 78 78 ARG HD2 H 3.185 0.005 2 741 78 78 ARG HD3 H 3.185 0.005 2 742 78 78 ARG C C 176.041 0.000 1 743 78 78 ARG CA C 54.655 0.041 1 744 78 78 ARG CB C 35.513 0.029 1 745 78 78 ARG CG C 27.797 0.044 1 746 78 78 ARG CD C 43.462 0.028 1 747 78 78 ARG N N 120.930 0.042 1 748 79 79 ILE H H 8.984 0.009 1 749 79 79 ILE HA H 5.321 0.007 1 750 79 79 ILE HB H 1.977 0.005 1 751 79 79 ILE HG12 H 1.253 0.008 2 752 79 79 ILE HG13 H 1.074 0.010 2 753 79 79 ILE HG2 H 0.847 0.003 1 754 79 79 ILE HD1 H 0.237 0.005 1 755 79 79 ILE C C 172.738 0.000 1 756 79 79 ILE CA C 58.657 0.055 1 757 79 79 ILE CB C 41.531 0.052 1 758 79 79 ILE CG1 C 25.455 0.042 1 759 79 79 ILE CG2 C 17.160 0.037 1 760 79 79 ILE CD1 C 12.867 0.031 1 761 79 79 ILE N N 117.905 0.044 1 762 80 80 GLU H H 9.476 0.005 1 763 80 80 GLU HA H 5.189 0.007 1 764 80 80 GLU HB2 H 1.967 0.008 2 765 80 80 GLU HB3 H 2.129 0.016 2 766 80 80 GLU HG2 H 1.888 0.004 2 767 80 80 GLU HG3 H 2.078 0.004 2 768 80 80 GLU C C 175.607 0.000 1 769 80 80 GLU CA C 54.308 0.045 1 770 80 80 GLU CB C 33.454 0.026 1 771 80 80 GLU CG C 37.874 0.035 1 772 80 80 GLU N N 121.910 0.066 1 773 81 81 VAL H H 9.586 0.007 1 774 81 81 VAL HA H 4.755 0.008 1 775 81 81 VAL HB H 1.974 0.004 1 776 81 81 VAL HG1 H 1.176 0.002 2 777 81 81 VAL HG2 H 1.048 0.004 2 778 81 81 VAL C C 175.823 0.000 1 779 81 81 VAL CA C 61.496 0.128 1 780 81 81 VAL CB C 34.804 0.058 1 781 81 81 VAL CG1 C 21.000 0.044 2 782 81 81 VAL CG2 C 21.700 0.014 2 783 81 81 VAL N N 127.932 0.115 1 784 82 82 GLN H H 8.746 0.010 1 785 82 82 GLN HA H 5.048 0.008 1 786 82 82 GLN HB2 H 1.961 0.003 2 787 82 82 GLN HB3 H 2.073 0.004 2 788 82 82 GLN HG2 H 2.130 0.009 2 789 82 82 GLN HG3 H 2.199 0.003 2 790 82 82 GLN HE21 H 7.488 0.000 2 791 82 82 GLN HE22 H 6.618 0.000 2 792 82 82 GLN C C 174.794 0.000 1 793 82 82 GLN CA C 54.524 0.043 1 794 82 82 GLN CB C 29.815 0.039 1 795 82 82 GLN CG C 33.900 0.073 1 796 82 82 GLN N N 127.718 0.132 1 797 82 82 GLN NE2 N 110.456 0.001 1 798 83 83 LEU H H 9.117 0.013 1 799 83 83 LEU HA H 5.153 0.006 1 800 83 83 LEU HB2 H 1.284 0.007 2 801 83 83 LEU HB3 H 1.949 0.004 2 802 83 83 LEU HG H 1.515 0.003 1 803 83 83 LEU HD1 H 0.845 0.008 2 804 83 83 LEU HD2 H 0.952 0.008 2 805 83 83 LEU C C 176.175 0.000 1 806 83 83 LEU CA C 54.046 0.114 1 807 83 83 LEU CB C 45.389 0.049 1 808 83 83 LEU CG C 27.896 0.068 1 809 83 83 LEU CD1 C 26.348 0.059 2 810 83 83 LEU CD2 C 25.702 0.120 2 811 83 83 LEU N N 124.988 0.173 1 812 84 84 ASP H H 9.681 0.006 1 813 84 84 ASP HA H 4.457 0.003 1 814 84 84 ASP HB2 H 2.672 0.002 2 815 84 84 ASP HB3 H 3.007 0.002 2 816 84 84 ASP C C 175.829 0.000 1 817 84 84 ASP CA C 56.181 0.057 1 818 84 84 ASP CB C 40.350 0.042 1 819 84 84 ASP N N 128.782 0.159 1 820 85 85 GLY H H 8.788 0.006 1 821 85 85 GLY HA2 H 3.611 0.003 2 822 85 85 GLY HA3 H 4.178 0.004 2 823 85 85 GLY C C 174.086 0.000 1 824 85 85 GLY CA C 45.558 0.066 1 825 85 85 GLY N N 103.164 0.176 1 826 86 86 ARG H H 7.808 0.008 1 827 86 86 ARG HA H 4.574 0.002 1 828 86 86 ARG HB2 H 1.728 0.008 2 829 86 86 ARG HB3 H 1.893 0.006 2 830 86 86 ARG HG2 H 1.554 0.002 2 831 86 86 ARG HG3 H 1.688 0.003 2 832 86 86 ARG HD2 H 3.295 0.005 2 833 86 86 ARG HD3 H 3.316 0.001 2 834 86 86 ARG C C 174.481 0.000 1 835 86 86 ARG CA C 54.709 0.063 1 836 86 86 ARG CB C 32.609 0.065 1 837 86 86 ARG CG C 27.277 0.031 1 838 86 86 ARG CD C 43.582 0.037 1 839 86 86 ARG N N 120.970 0.069 1 840 87 87 ARG H H 8.231 0.006 1 841 87 87 ARG HA H 4.908 0.006 1 842 87 87 ARG HB2 H 1.502 0.005 2 843 87 87 ARG HB3 H 1.548 0.009 2 844 87 87 ARG HG2 H 1.309 0.004 2 845 87 87 ARG HG3 H 1.452 0.004 2 846 87 87 ARG HD2 H 3.063 0.003 2 847 87 87 ARG HD3 H 3.063 0.003 2 848 87 87 ARG HE H 7.207 0.005 1 849 87 87 ARG C C 175.226 0.000 1 850 87 87 ARG CA C 55.248 0.102 1 851 87 87 ARG CB C 32.314 0.053 1 852 87 87 ARG CG C 27.954 0.068 1 853 87 87 ARG CD C 43.231 0.056 1 854 87 87 ARG CZ C 159.585 0.000 1 855 87 87 ARG N N 120.742 0.020 1 856 87 87 ARG NE N 84.891 0.000 1 857 88 88 HIS H H 8.969 0.005 1 858 88 88 HIS HA H 4.811 0.016 1 859 88 88 HIS HB2 H 2.703 0.005 2 860 88 88 HIS HB3 H 2.960 0.003 2 861 88 88 HIS C C 174.081 0.000 1 862 88 88 HIS CA C 54.948 0.096 1 863 88 88 HIS CB C 33.699 0.049 1 864 88 88 HIS N N 122.496 0.040 1 865 89 89 GLU H H 8.997 0.005 1 866 89 89 GLU HA H 5.217 0.003 1 867 89 89 GLU HB2 H 1.926 0.009 2 868 89 89 GLU HG2 H 1.976 0.003 2 869 89 89 GLU HG3 H 2.216 0.002 2 870 89 89 GLU C C 175.212 0.000 1 871 89 89 GLU CA C 55.850 0.044 1 872 89 89 GLU CB C 31.935 0.032 1 873 89 89 GLU CG C 37.285 0.088 1 874 89 89 GLU N N 124.292 0.092 1 875 90 90 LEU H H 9.016 0.007 1 876 90 90 LEU HA H 4.721 0.002 1 877 90 90 LEU HB2 H 1.316 0.003 2 878 90 90 LEU HB3 H 1.316 0.003 2 879 90 90 LEU HG H 1.500 0.003 1 880 90 90 LEU HD1 H 0.843 0.006 2 881 90 90 LEU HD2 H 0.821 0.007 2 882 90 90 LEU C C 173.952 0.000 1 883 90 90 LEU CA C 53.853 0.050 1 884 90 90 LEU CB C 45.868 0.030 1 885 90 90 LEU CG C 27.398 0.063 1 886 90 90 LEU CD1 C 25.516 0.087 2 887 90 90 LEU CD2 C 24.964 0.090 2 888 90 90 LEU N N 125.236 0.051 1 889 91 91 LEU H H 8.437 0.004 1 890 91 91 LEU HA H 5.167 0.003 1 891 91 91 LEU HB2 H 1.565 0.006 2 892 91 91 LEU HB3 H 1.662 0.005 2 893 91 91 LEU HG H 1.673 0.002 1 894 91 91 LEU HD1 H 0.943 0.003 2 895 91 91 LEU HD2 H 0.951 0.004 2 896 91 91 LEU C C 176.758 0.000 1 897 91 91 LEU CA C 52.938 0.032 1 898 91 91 LEU CB C 45.570 0.034 1 899 91 91 LEU CG C 28.105 0.037 1 900 91 91 LEU CD1 C 25.459 0.093 2 901 91 91 LEU CD2 C 24.599 0.015 2 902 91 91 LEU N N 124.575 0.075 1 903 92 92 SER H H 8.589 0.004 1 904 92 92 SER HA H 4.183 0.005 1 905 92 92 SER HB2 H 3.715 0.004 2 906 92 92 SER HB3 H 4.008 0.004 2 907 92 92 SER CA C 56.221 0.055 1 908 92 92 SER CB C 62.667 0.072 1 909 92 92 SER N N 116.275 0.068 1 910 93 93 PRO HA H 5.565 0.004 1 911 93 93 PRO HB2 H 2.087 0.006 2 912 93 93 PRO HB3 H 2.790 0.004 2 913 93 93 PRO HG2 H 2.227 0.009 2 914 93 93 PRO HG3 H 2.363 0.005 2 915 93 93 PRO HD2 H 3.824 0.005 2 916 93 93 PRO HD3 H 4.046 0.007 2 917 93 93 PRO C C 174.852 0.000 1 918 93 93 PRO CA C 61.639 0.063 1 919 93 93 PRO CB C 34.297 0.072 1 920 93 93 PRO CG C 24.989 0.049 1 921 93 93 PRO CD C 50.687 0.070 1 922 94 94 ALA H H 8.827 0.005 1 923 94 94 ALA HA H 5.058 0.002 1 924 94 94 ALA HB H 1.510 0.002 1 925 94 94 ALA C C 175.013 0.000 1 926 94 94 ALA CA C 52.272 0.036 1 927 94 94 ALA CB C 24.427 0.025 1 928 94 94 ALA N N 121.317 0.044 1 929 95 95 VAL H H 8.195 0.008 1 930 95 95 VAL HA H 5.766 0.002 1 931 95 95 VAL HB H 2.014 0.003 1 932 95 95 VAL HG1 H 1.150 0.002 2 933 95 95 VAL HG2 H 1.156 0.003 2 934 95 95 VAL C C 174.049 0.000 1 935 95 95 VAL CA C 59.434 0.034 1 936 95 95 VAL CB C 36.148 0.034 1 937 95 95 VAL CG1 C 22.925 0.066 2 938 95 95 VAL CG2 C 22.105 0.046 2 939 95 95 VAL N N 116.827 0.045 1 940 96 96 MET H H 8.745 0.006 1 941 96 96 MET HA H 5.501 0.003 1 942 96 96 MET HB2 H 1.763 0.004 2 943 96 96 MET HB3 H 1.952 0.005 2 944 96 96 MET HG2 H 2.225 0.004 2 945 96 96 MET HG3 H 2.361 0.005 2 946 96 96 MET C C 173.574 0.000 1 947 96 96 MET CA C 53.692 0.039 1 948 96 96 MET CB C 38.417 0.047 1 949 96 96 MET CG C 32.637 0.055 1 950 96 96 MET N N 125.607 0.086 1 951 97 97 ARG H H 8.046 0.003 1 952 97 97 ARG HA H 4.291 0.008 1 953 97 97 ARG HB2 H 0.030 0.010 2 954 97 97 ARG HB3 H 1.296 0.010 2 955 97 97 ARG HG2 H 0.785 0.009 2 956 97 97 ARG HG3 H 0.785 0.009 2 957 97 97 ARG HD2 H 2.448 0.004 2 958 97 97 ARG HD3 H 2.943 0.004 2 959 97 97 ARG HE H 7.335 0.004 1 960 97 97 ARG C C 173.078 0.000 1 961 97 97 ARG CA C 55.486 0.094 1 962 97 97 ARG CB C 30.757 0.103 1 963 97 97 ARG CG C 28.802 0.049 1 964 97 97 ARG CD C 43.204 0.038 1 965 97 97 ARG CZ C 159.436 0.000 1 966 97 97 ARG N N 126.148 0.091 1 967 97 97 ARG NE N 84.066 0.000 1 968 98 98 ILE H H 9.459 0.004 1 969 98 98 ILE HA H 4.281 0.003 1 970 98 98 ILE HB H 1.802 0.005 1 971 98 98 ILE HG12 H 0.698 0.069 2 972 98 98 ILE HG13 H 0.386 0.087 2 973 98 98 ILE HG2 H -0.332 0.002 1 974 98 98 ILE HD1 H 0.267 0.065 1 975 98 98 ILE CA C 55.732 0.042 1 976 98 98 ILE CB C 36.174 0.038 1 977 98 98 ILE CG1 C 24.826 0.082 1 978 98 98 ILE CG2 C 14.908 0.025 1 979 98 98 ILE CD1 C 10.531 0.022 1 980 98 98 ILE N N 128.772 0.098 1 981 99 99 PRO HA H 4.068 0.005 1 982 99 99 PRO HB2 H 1.834 0.000 2 983 99 99 PRO HB3 H 2.249 0.004 2 984 99 99 PRO HG2 H 1.694 0.004 2 985 99 99 PRO HG3 H 2.068 0.001 2 986 99 99 PRO HD2 H 3.430 0.003 2 987 99 99 PRO HD3 H 3.929 0.003 2 988 99 99 PRO C C 176.279 0.000 1 989 99 99 PRO CA C 62.719 0.085 1 990 99 99 PRO CB C 32.368 0.076 1 991 99 99 PRO CG C 27.967 0.026 1 992 99 99 PRO CD C 51.338 0.068 1 993 100 100 ALA H H 9.104 0.006 1 994 100 100 ALA HA H 3.920 0.003 1 995 100 100 ALA HB H 1.073 0.002 1 996 100 100 ALA C C 178.712 0.000 1 997 100 100 ALA CA C 53.592 0.027 1 998 100 100 ALA CB C 18.303 0.018 1 999 100 100 ALA N N 125.458 0.079 1 1000 101 101 GLY H H 8.391 0.018 1 1001 101 101 GLY HA2 H 3.560 0.004 2 1002 101 101 GLY HA3 H 4.361 0.003 2 1003 101 101 GLY C C 174.050 0.000 1 1004 101 101 GLY CA C 45.398 0.046 1 1005 101 101 GLY N N 111.575 0.078 1 1006 102 102 SER H H 8.261 0.007 1 1007 102 102 SER HA H 4.677 0.003 1 1008 102 102 SER HB2 H 3.784 0.004 2 1009 102 102 SER C C 175.607 0.000 1 1010 102 102 SER CA C 59.640 0.026 1 1011 102 102 SER CB C 63.560 0.086 1 1012 102 102 SER N N 117.446 0.042 1 1013 103 103 GLU H H 9.405 0.284 1 1014 103 103 GLU HA H 4.132 0.004 1 1015 103 103 GLU HB2 H 1.941 0.006 2 1016 103 103 GLU HB3 H 1.941 0.006 2 1017 103 103 GLU HG2 H 1.859 0.006 2 1018 103 103 GLU HG3 H 1.939 0.004 2 1019 103 103 GLU CA C 56.568 0.045 1 1020 103 103 GLU CB C 30.353 0.055 1 1021 103 103 GLU CG C 37.615 0.028 1 1022 103 103 GLU N N 132.396 0.171 1 1023 104 104 HIS HA H 5.947 0.004 1 1024 104 104 HIS HB2 H 2.912 0.005 2 1025 104 104 HIS HB3 H 3.212 0.010 2 1026 104 104 HIS C C 172.640 0.000 1 1027 104 104 HIS CA C 56.113 0.087 1 1028 104 104 HIS CB C 33.500 0.042 1 1029 105 105 CYS H H 8.429 0.004 1 1030 105 105 CYS HA H 4.868 0.010 1 1031 105 105 CYS HB2 H 3.203 0.002 2 1032 105 105 CYS HB3 H 3.553 0.007 2 1033 105 105 CYS C C 172.528 0.000 1 1034 105 105 CYS CA C 55.709 0.036 1 1035 105 105 CYS CB C 42.905 0.044 1 1036 105 105 CYS N N 110.219 0.109 1 1037 106 106 PHE H H 8.545 0.005 1 1038 106 106 PHE HA H 6.147 0.006 1 1039 106 106 PHE HB2 H 2.898 0.008 2 1040 106 106 PHE HB3 H 2.939 0.004 2 1041 106 106 PHE C C 173.914 0.000 1 1042 106 106 PHE CA C 55.754 0.084 1 1043 106 106 PHE CB C 43.747 0.133 1 1044 106 106 PHE N N 115.711 0.061 1 1045 107 107 LEU H H 9.631 0.005 1 1046 107 107 LEU HA H 4.358 0.007 1 1047 107 107 LEU HB2 H 1.222 0.004 2 1048 107 107 LEU HB3 H 1.799 0.008 2 1049 107 107 LEU HG H 1.349 0.008 1 1050 107 107 LEU HD1 H 0.799 0.003 2 1051 107 107 LEU HD2 H 0.753 0.012 2 1052 107 107 LEU C C 175.209 0.000 1 1053 107 107 LEU CA C 53.750 0.076 1 1054 107 107 LEU CB C 47.048 0.108 1 1055 107 107 LEU CG C 27.125 0.065 1 1056 107 107 LEU CD1 C 25.672 0.094 2 1057 107 107 LEU CD2 C 23.461 0.048 2 1058 107 107 LEU N N 126.923 0.110 1 1059 108 108 THR H H 8.998 0.006 1 1060 108 108 THR HA H 4.198 0.004 1 1061 108 108 THR HB H 4.087 0.002 1 1062 108 108 THR HG2 H 1.076 0.002 1 1063 108 108 THR C C 173.685 0.000 1 1064 108 108 THR CA C 65.768 0.484 1 1065 108 108 THR CB C 67.630 0.043 1 1066 108 108 THR CG2 C 22.583 0.138 1 1067 108 108 THR N N 125.598 0.144 1 1068 109 109 LEU H H 8.813 0.016 1 1069 109 109 LEU HA H 4.514 0.005 1 1070 109 109 LEU HB2 H 1.488 0.004 2 1071 109 109 LEU HD1 H 0.780 0.002 2 1072 109 109 LEU HD2 H 0.755 0.006 2 1073 109 109 LEU C C 176.879 0.000 1 1074 109 109 LEU CA C 55.835 0.080 1 1075 109 109 LEU CB C 42.432 0.070 1 1076 109 109 LEU CD1 C 25.755 0.044 1 1077 109 109 LEU CD2 C 21.896 0.018 1 1078 109 109 LEU N N 128.827 0.137 1 1079 110 110 GLU H H 8.057 0.007 1 1080 110 110 GLU HA H 4.315 0.003 1 1081 110 110 GLU HB2 H 1.861 0.007 2 1082 110 110 GLU HB3 H 1.965 0.007 2 1083 110 110 GLU HG2 H 2.120 0.011 2 1084 110 110 GLU HG3 H 2.172 0.006 2 1085 110 110 GLU C C 174.038 0.000 1 1086 110 110 GLU CA C 55.904 0.048 1 1087 110 110 GLU CB C 33.461 0.032 1 1088 110 110 GLU CG C 36.215 0.083 1 1089 110 110 GLU N N 117.732 0.055 1 1090 111 111 ALA H H 8.939 0.006 1 1091 111 111 ALA HA H 4.731 0.004 1 1092 111 111 ALA HB H 1.019 0.009 1 1093 111 111 ALA C C 174.319 0.000 1 1094 111 111 ALA CA C 53.114 0.047 1 1095 111 111 ALA CB C 21.616 0.043 1 1096 111 111 ALA N N 124.670 0.061 1 1097 112 112 GLU H H 7.680 0.009 1 1098 112 112 GLU HA H 4.588 0.009 1 1099 112 112 GLU HB2 H 1.907 0.009 2 1100 112 112 GLU HB3 H 2.318 0.006 2 1101 112 112 GLU HG2 H 1.895 0.013 2 1102 112 112 GLU HG3 H 2.050 0.005 2 1103 112 112 GLU C C 176.287 0.000 1 1104 112 112 GLU CA C 53.935 0.054 1 1105 112 112 GLU CB C 30.261 0.037 1 1106 112 112 GLU CG C 34.692 0.058 1 1107 112 112 GLU N N 121.771 0.034 1 1108 113 113 VAL H H 8.592 0.004 1 1109 113 113 VAL HA H 3.778 0.002 1 1110 113 113 VAL HB H 1.865 0.002 1 1111 113 113 VAL HG1 H 1.061 0.001 2 1112 113 113 VAL HG2 H 0.823 0.001 2 1113 113 113 VAL C C 177.175 0.000 1 1114 113 113 VAL CA C 65.217 0.060 1 1115 113 113 VAL CB C 31.325 0.044 1 1116 113 113 VAL CG1 C 22.075 0.062 2 1117 113 113 VAL CG2 C 21.081 0.071 2 1118 113 113 VAL N N 123.708 0.066 1 1119 114 114 GLY H H 9.638 0.013 1 1120 114 114 GLY HA2 H 3.524 0.004 2 1121 114 114 GLY HA3 H 4.327 0.003 2 1122 114 114 GLY C C 172.774 0.000 1 1123 114 114 GLY CA C 46.210 0.051 1 1124 114 114 GLY N N 113.687 0.090 1 1125 115 115 SER H H 7.615 0.009 1 1126 115 115 SER HA H 5.082 0.006 1 1127 115 115 SER HB2 H 3.440 0.004 2 1128 115 115 SER HB3 H 3.588 0.003 2 1129 115 115 SER C C 173.204 0.000 1 1130 115 115 SER CA C 58.203 0.088 1 1131 115 115 SER CB C 64.592 0.081 1 1132 115 115 SER N N 117.265 0.053 1 1133 116 116 TYR H H 9.127 0.011 1 1134 116 116 TYR HA H 4.702 0.002 1 1135 116 116 TYR HB2 H 1.179 0.005 2 1136 116 116 TYR HB3 H 1.812 0.006 2 1137 116 116 TYR C C 174.569 0.000 1 1138 116 116 TYR CA C 57.158 0.037 1 1139 116 116 TYR CB C 43.432 0.065 1 1140 116 116 TYR N N 122.474 0.053 1 1141 117 117 CYS H H 7.055 0.007 1 1142 117 117 CYS HA H 5.124 0.002 1 1143 117 117 CYS HB2 H 2.022 0.004 2 1144 117 117 CYS HB3 H 2.340 0.004 2 1145 117 117 CYS C C 174.393 0.000 1 1146 117 117 CYS CA C 56.193 0.161 1 1147 117 117 CYS CB C 28.412 0.031 1 1148 117 117 CYS N N 116.393 0.048 1 1149 118 118 PHE H H 9.216 0.008 1 1150 118 118 PHE HA H 5.465 0.003 1 1151 118 118 PHE HB2 H 2.452 0.006 2 1152 118 118 PHE HB3 H 2.719 0.004 2 1153 118 118 PHE C C 174.222 0.000 1 1154 118 118 PHE CA C 55.817 0.067 1 1155 118 118 PHE CB C 41.276 0.026 1 1156 118 118 PHE N N 128.100 0.125 1 1157 119 119 GLY H H 9.476 0.005 1 1158 119 119 GLY HA2 H 3.649 0.003 2 1159 119 119 GLY HA3 H 5.053 0.004 2 1160 119 119 GLY C C 173.099 0.000 1 1161 119 119 GLY CA C 45.430 0.055 1 1162 119 119 GLY N N 111.183 0.096 1 1163 120 120 ILE H H 9.590 0.004 1 1164 120 120 ILE HA H 4.154 0.004 1 1165 120 120 ILE HB H 1.832 0.004 1 1166 120 120 ILE HG12 H 1.450 0.003 2 1167 120 120 ILE HG13 H 1.156 0.005 2 1168 120 120 ILE HG2 H 0.842 0.004 1 1169 120 120 ILE HD1 H 0.831 0.003 1 1170 120 120 ILE C C 174.728 0.000 1 1171 120 120 ILE CA C 60.875 0.062 1 1172 120 120 ILE CB C 38.486 0.127 1 1173 120 120 ILE CG1 C 27.263 0.048 1 1174 120 120 ILE CG2 C 17.424 0.083 1 1175 120 120 ILE CD1 C 12.761 0.082 1 1176 120 120 ILE N N 127.309 0.090 1 1177 121 121 LEU H H 8.958 0.006 1 1178 121 121 LEU HA H 4.509 0.002 1 1179 121 121 LEU HB2 H 1.476 0.005 2 1180 121 121 LEU HB3 H 1.629 0.007 2 1181 121 121 LEU C C 177.212 0.000 1 1182 121 121 LEU CA C 54.523 0.087 1 1183 121 121 LEU CB C 42.649 0.094 1 1184 121 121 LEU N N 129.507 0.051 1 1185 122 122 LEU H H 8.678 0.009 1 1186 122 122 LEU HA H 4.494 0.004 1 1187 122 122 LEU HB2 H 1.498 0.009 2 1188 122 122 LEU HB3 H 1.828 0.008 2 1189 122 122 LEU HG H 0.854 0.002 1 1190 122 122 LEU HD1 H 0.636 0.003 2 1191 122 122 LEU C C 175.863 0.000 1 1192 122 122 LEU CA C 53.510 0.042 1 1193 122 122 LEU CB C 38.724 0.100 1 1194 122 122 LEU CG C 25.909 0.076 1 1195 122 122 LEU CD1 C 23.065 0.040 2 1196 122 122 LEU N N 125.676 0.076 1 1197 123 123 GLY H H 7.948 0.010 1 1198 123 123 GLY HA2 H 3.937 0.005 2 1199 123 123 GLY HA3 H 4.318 0.003 2 1200 123 123 GLY C C 173.009 0.000 1 1201 123 123 GLY CA C 45.284 0.039 1 1202 123 123 GLY N N 109.098 0.128 1 1203 124 124 ASP H H 8.260 0.006 1 1204 124 124 ASP HA H 4.323 0.002 1 1205 124 124 ASP HB2 H 2.477 0.005 2 1206 124 124 ASP HB3 H 2.760 0.007 2 1207 124 124 ASP C C 175.165 0.000 1 1208 124 124 ASP CA C 53.611 0.043 1 1209 124 124 ASP CB C 40.733 0.110 1 1210 124 124 ASP N N 116.700 0.063 1 1211 125 125 ARG H H 6.827 0.010 1 1212 125 125 ARG HA H 4.481 0.003 1 1213 125 125 ARG HB2 H 1.519 0.008 2 1214 125 125 ARG HB3 H 1.855 0.005 2 1215 125 125 ARG HG2 H 1.618 0.007 2 1216 125 125 ARG HG3 H 1.618 0.007 2 1217 125 125 ARG HD2 H 3.157 0.003 2 1218 125 125 ARG HD3 H 3.157 0.003 2 1219 125 125 ARG C C 174.017 0.000 1 1220 125 125 ARG CA C 55.035 0.069 1 1221 125 125 ARG CB C 33.111 0.103 1 1222 125 125 ARG CG C 26.846 0.044 1 1223 125 125 ARG CD C 43.435 0.031 1 1224 125 125 ARG N N 118.212 0.048 1 1225 126 126 LEU H H 7.751 0.004 1 1226 126 126 LEU HA H 4.375 0.005 1 1227 126 126 LEU HB2 H 1.574 0.005 2 1228 126 126 LEU HB3 H 1.662 0.008 2 1229 126 126 LEU HG H 1.456 0.003 1 1230 126 126 LEU HD1 H 0.802 0.009 2 1231 126 126 LEU HD2 H 0.871 0.002 2 1232 126 126 LEU CA C 55.846 0.073 1 1233 126 126 LEU CB C 45.579 0.035 1 1234 126 126 LEU CG C 27.172 0.068 1 1235 126 126 LEU CD1 C 25.565 0.201 2 1236 126 126 LEU CD2 C 24.743 0.359 2 1237 126 126 LEU N N 125.980 0.085 1 stop_ save_