data_26870 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR chemical shifts of the N-terminal SH3 domain from CT10-Regulator of Kinase (Crk)-II ; _BMRB_accession_number 26870 _BMRB_flat_file_name bmr26870.str _Entry_type original _Submission_date 2016-08-08 _Accession_date 2016-08-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zeng Danyun . . 2 Cho Jae-Hyun . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 506 "13C chemical shifts" 391 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-10 original BMRB . stop_ _Original_release_date 2016-08-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Kinetic Insights into the Binding between the nSH3 Domain of CrkII and Proline-Rich Motifs in cAbl. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27806266 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zeng Danyun . . 2 Bhatt Veer S. . 3 Shen Qingliang . . 4 Cho Jae-Hyun . . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_name_full 'Biophysical journal' _Journal_volume 111 _Journal_issue 9 _Journal_ISSN 1542-0086 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1843 _Page_last 1853 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'nSH3 of CrkII' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'N-terminal SH3' $nSH3_of_CrkII 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_nSH3_of_CrkII _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common nSH3_of_CrkII _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'binding to proline-rich motifs' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; SGVILRQEEAEYVRALFDFN GNDEEDLPFKKGDILRIRDK PEEQWWNAEDSEGKRGMIPV PYVEKYRPASASVSALIGGN QEG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 125 SER 2 126 GLY 3 127 VAL 4 128 ILE 5 129 LEU 6 130 ARG 7 131 GLN 8 132 GLU 9 133 GLU 10 134 ALA 11 135 GLU 12 136 TYR 13 137 VAL 14 138 ARG 15 139 ALA 16 140 LEU 17 141 PHE 18 142 ASP 19 143 PHE 20 144 ASN 21 145 GLY 22 146 ASN 23 147 ASP 24 148 GLU 25 149 GLU 26 150 ASP 27 151 LEU 28 152 PRO 29 153 PHE 30 154 LYS 31 155 LYS 32 156 GLY 33 157 ASP 34 158 ILE 35 159 LEU 36 160 ARG 37 161 ILE 38 162 ARG 39 163 ASP 40 164 LYS 41 165 PRO 42 166 GLU 43 167 GLU 44 168 GLN 45 169 TRP 46 170 TRP 47 171 ASN 48 172 ALA 49 173 GLU 50 174 ASP 51 175 SER 52 176 GLU 53 177 GLY 54 178 LYS 55 179 ARG 56 180 GLY 57 181 MET 58 182 ILE 59 183 PRO 60 184 VAL 61 185 PRO 62 186 TYR 63 187 VAL 64 188 GLU 65 189 LYS 66 190 TYR 67 191 ARG 68 192 PRO 69 193 ALA 70 194 SER 71 195 ALA 72 196 SER 73 197 VAL 74 198 SER 75 199 ALA 76 200 LEU 77 201 ILE 78 202 GLY 79 203 GLY 80 204 ASN 81 205 GLN 82 206 GLU 83 207 GLY 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 $nSH3_of_CrkII 'house mouse' 10090 Eukaryota Metazoa Mus musculus 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 $nSH3_of_CrkII 'recombinant technology' . Escherichia coli . pTrcHisA 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 $nSH3_of_CrkII 300 uM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' NaCl 80 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.9.1.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_TOCSY_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C TOCSY aromatic' _Sample_label $sample_1 save_ save_2D_(HB)CB(CDCG)HG_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CDCG)HG' _Sample_label $sample_1 save_ save_2D_(HB)CB(CDCGCE)HE_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CDCGCE)HE' _Sample_label $sample_1 save_ save_2D_CO(side-chain_carboxyl)NH_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CO(side-chain carboxyl)NH' _Sample_label $sample_1 save_ save_2D_H(C)CO(side-chain_carboxyl)_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H(C)CO(side-chain carboxyl)' _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' 80 . mM pH 6.1 . 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 aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D HNCACO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-13C NOESY aromatic' '3D 1H-13C TOCSY aromatic' '2D (HB)CB(CDCG)HG' '2D (HB)CB(CDCGCE)HE' '2D CO(side-chain carboxyl)NH' '2D H(C)CO(side-chain carboxyl)' 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 'N-terminal SH3' _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 1 125 1 SER HA H 4.496 0.02 1 2 125 1 SER HB2 H 3.861 0.02 1 3 125 1 SER HB3 H 3.861 0.02 1 4 125 1 SER C C 174.909 0.3 1 5 125 1 SER CA C 58.241 0.3 1 6 125 1 SER CB C 63.722 0.3 1 7 126 2 GLY H H 8.593 0.02 1 8 126 2 GLY HA2 H 3.965 0.02 1 9 126 2 GLY HA3 H 3.965 0.02 1 10 126 2 GLY C C 173.802 0.3 1 11 126 2 GLY CA C 44.926 0.3 1 12 126 2 GLY N N 111.276 0.3 1 13 127 3 VAL H H 7.998 0.02 1 14 127 3 VAL HA H 4.069 0.02 1 15 127 3 VAL HB H 1.981 0.02 1 16 127 3 VAL HG1 H 0.852 0.02 2 17 127 3 VAL HG2 H 0.876 0.02 2 18 127 3 VAL C C 175.913 0.3 1 19 127 3 VAL CA C 62.257 0.3 1 20 127 3 VAL CB C 32.672 0.3 1 21 127 3 VAL CG1 C 20.886 0.3 1 22 127 3 VAL CG2 C 20.474 0.3 1 23 127 3 VAL N N 119.842 0.3 1 24 128 4 ILE H H 8.302 0.02 1 25 128 4 ILE HA H 4.121 0.02 1 26 128 4 ILE HB H 1.777 0.02 1 27 128 4 ILE HG12 H 1.442 0.02 2 28 128 4 ILE HG13 H 1.121 0.02 2 29 128 4 ILE HG2 H 0.815 0.02 1 30 128 4 ILE HD1 H 0.782 0.02 1 31 128 4 ILE C C 175.875 0.3 1 32 128 4 ILE CA C 60.723 0.3 1 33 128 4 ILE CB C 38.269 0.3 1 34 128 4 ILE CG1 C 26.982 0.3 1 35 128 4 ILE CG2 C 17.255 0.3 1 36 128 4 ILE CD1 C 12.443 0.3 1 37 128 4 ILE N N 125.941 0.3 1 38 129 5 LEU H H 8.39 0.02 1 39 129 5 LEU HA H 4.35 0.02 1 40 129 5 LEU HB2 H 1.564 0.02 1 41 129 5 LEU HB3 H 1.564 0.02 1 42 129 5 LEU HG H 1.512 0.02 1 43 129 5 LEU HD1 H 0.861 0.02 2 44 129 5 LEU HD2 H 0.798 0.02 2 45 129 5 LEU C C 176.859 0.3 1 46 129 5 LEU CA C 54.492 0.3 1 47 129 5 LEU CB C 42.121 0.3 1 48 129 5 LEU CG C 26.879 0.3 1 49 129 5 LEU CD1 C 24.658 0.3 1 50 129 5 LEU CD2 C 23.408 0.3 1 51 129 5 LEU N N 127.713 0.3 1 52 130 6 ARG H H 8.392 0.02 1 53 130 6 ARG HA H 4.308 0.02 1 54 130 6 ARG HB2 H 1.798 0.02 2 55 130 6 ARG HB3 H 1.705 0.02 2 56 130 6 ARG HG2 H 1.58 0.02 2 57 130 6 ARG HG3 H 1.532 0.02 2 58 130 6 ARG HD2 H 3.137 0.02 1 59 130 6 ARG HD3 H 3.137 0.02 1 60 130 6 ARG HE H 7.268 0.02 1 61 130 6 ARG C C 176.058 0.3 1 62 130 6 ARG CA C 55.853 0.3 1 63 130 6 ARG CB C 30.655 0.3 1 64 130 6 ARG CG C 26.892 0.3 1 65 130 6 ARG CD C 42.994 0.3 1 66 130 6 ARG N N 122.676 0.3 1 67 130 6 ARG NE N 84.677 0.3 1 68 131 7 GLN H H 8.512 0.02 1 69 131 7 GLN HA H 4.308 0.02 1 70 131 7 GLN HB2 H 2.05 0.02 2 71 131 7 GLN HB3 H 1.963 0.02 2 72 131 7 GLN HG2 H 2.322 0.02 1 73 131 7 GLN HG3 H 2.322 0.02 1 74 131 7 GLN HE21 H 7.559 0.02 1 75 131 7 GLN HE22 H 6.851 0.02 1 76 131 7 GLN C C 175.884 0.3 1 77 131 7 GLN CA C 55.615 0.3 1 78 131 7 GLN CB C 29.245 0.3 1 79 131 7 GLN CG C 33.434 0.3 1 80 131 7 GLN CD C 180.425 0.3 1 81 131 7 GLN N N 122.386 0.3 1 82 131 7 GLN NE2 N 112.373 0.3 1 83 132 8 GLU H H 8.613 0.02 1 84 132 8 GLU HA H 4.259 0.02 1 85 132 8 GLU HB2 H 2.018 0.02 2 86 132 8 GLU HB3 H 1.914 0.02 2 87 132 8 GLU HG2 H 2.24 0.02 2 88 132 8 GLU HG3 H 2.212 0.02 2 89 132 8 GLU C C 176.291 0.3 1 90 132 8 GLU CA C 56.562 0.3 1 91 132 8 GLU CB C 30.01 0.3 1 92 132 8 GLU CG C 35.918 0.3 1 93 132 8 GLU CD C 183.867 0.3 1 94 132 8 GLU N N 122.319 0.3 1 95 133 9 GLU H H 8.435 0.02 1 96 133 9 GLU HA H 4.26 0.02 1 97 133 9 GLU HB2 H 2.015 0.02 2 98 133 9 GLU HB3 H 1.915 0.02 2 99 133 9 GLU HG2 H 2.239 0.02 1 100 133 9 GLU HG3 H 2.239 0.02 1 101 133 9 GLU C C 175.802 0.3 1 102 133 9 GLU CA C 56.313 0.3 1 103 133 9 GLU CB C 30.219 0.3 1 104 133 9 GLU CG C 35.857 0.3 1 105 133 9 GLU CD C 183.975 0.3 1 106 133 9 GLU N N 122.183 0.3 1 107 134 10 ALA H H 8.27 0.02 1 108 134 10 ALA HA H 4.169 0.02 1 109 134 10 ALA HB H 1.16 0.02 1 110 134 10 ALA C C 175.417 0.3 1 111 134 10 ALA CA C 51.935 0.3 1 112 134 10 ALA CB C 19.811 0.3 1 113 134 10 ALA N N 125.646 0.3 1 114 135 11 GLU H H 8.483 0.02 1 115 135 11 GLU HA H 4.449 0.02 1 116 135 11 GLU HB2 H 1.848 0.02 2 117 135 11 GLU HB3 H 1.751 0.02 2 118 135 11 GLU HG2 H 2.2 0.02 2 119 135 11 GLU HG3 H 1.918 0.02 2 120 135 11 GLU C C 174.08 0.3 1 121 135 11 GLU CA C 55.402 0.3 1 122 135 11 GLU CB C 31.638 0.3 1 123 135 11 GLU CG C 36.056 0.3 1 124 135 11 GLU CD C 183.124 0.3 1 125 135 11 GLU N N 123.01 0.3 1 126 136 12 TYR H H 9.002 0.02 1 127 136 12 TYR HA H 5.649 0.02 1 128 136 12 TYR HB2 H 3.137 0.02 2 129 136 12 TYR HB3 H 3.009 0.02 2 130 136 12 TYR HD1 H 7.031 0.02 1 131 136 12 TYR HD2 H 7.031 0.02 1 132 136 12 TYR HE1 H 6.77 0.02 1 133 136 12 TYR HE2 H 6.77 0.02 1 134 136 12 TYR C C 175.955 0.3 1 135 136 12 TYR CA C 56.582 0.3 1 136 136 12 TYR CB C 42.132 0.3 1 137 136 12 TYR CD1 C 133.271 0.3 1 138 136 12 TYR CD2 C 133.271 0.3 1 139 136 12 TYR CE1 C 117.654 0.3 1 140 136 12 TYR CE2 C 117.654 0.3 1 141 136 12 TYR N N 122.546 0.3 1 142 137 13 VAL H H 9.305 0.02 1 143 137 13 VAL HA H 5.237 0.02 1 144 137 13 VAL HB H 2.05 0.02 1 145 137 13 VAL HG1 H 0.927 0.02 2 146 137 13 VAL HG2 H 0.605 0.02 2 147 137 13 VAL C C 173.046 0.3 1 148 137 13 VAL CA C 58.484 0.3 1 149 137 13 VAL CB C 35.968 0.3 1 150 137 13 VAL CG1 C 21.705 0.3 1 151 137 13 VAL CG2 C 19.264 0.3 1 152 137 13 VAL N N 112.145 0.3 1 153 138 14 ARG H H 9.322 0.02 1 154 138 14 ARG HA H 5.22 0.02 1 155 138 14 ARG HB2 H 1.75 0.02 2 156 138 14 ARG HB3 H 1.087 0.02 2 157 138 14 ARG HG2 H 1.263 0.02 1 158 138 14 ARG HG3 H 1.263 0.02 1 159 138 14 ARG HD2 H 3.002 0.02 2 160 138 14 ARG HD3 H 2.772 0.02 2 161 138 14 ARG HE H 7.363 0.02 1 162 138 14 ARG C C 175.769 0.3 1 163 138 14 ARG CA C 52.992 0.3 1 164 138 14 ARG CB C 33.926 0.3 1 165 138 14 ARG CG C 26.106 0.3 1 166 138 14 ARG CD C 43.691 0.3 1 167 138 14 ARG N N 120.895 0.3 1 168 138 14 ARG NE N 83.213 0.3 1 169 139 15 ALA H H 8.952 0.02 1 170 139 15 ALA HA H 4.332 0.02 1 171 139 15 ALA HB H 1.586 0.02 1 172 139 15 ALA C C 179.036 0.3 1 173 139 15 ALA CA C 52.885 0.3 1 174 139 15 ALA CB C 21.804 0.3 1 175 139 15 ALA N N 127.949 0.3 1 176 140 16 LEU H H 9.662 0.02 1 177 140 16 LEU HA H 3.974 0.02 1 178 140 16 LEU HB2 H 1.131 0.02 2 179 140 16 LEU HB3 H 0.616 0.02 2 180 140 16 LEU HG H 1.28 0.02 1 181 140 16 LEU HD1 H 0.646 0.02 2 182 140 16 LEU HD2 H 0.575 0.02 2 183 140 16 LEU C C 175.091 0.3 1 184 140 16 LEU CA C 55.466 0.3 1 185 140 16 LEU CB C 43.433 0.3 1 186 140 16 LEU CG C 26.638 0.3 1 187 140 16 LEU CD1 C 25.332 0.3 1 188 140 16 LEU CD2 C 21.957 0.3 1 189 140 16 LEU N N 125.917 0.3 1 190 141 17 PHE H H 7.318 0.02 1 191 141 17 PHE HA H 4.807 0.02 1 192 141 17 PHE HB2 H 3.289 0.02 2 193 141 17 PHE HB3 H 2.378 0.02 2 194 141 17 PHE HD1 H 6.941 0.02 1 195 141 17 PHE HD2 H 6.941 0.02 1 196 141 17 PHE HE1 H 7.151 0.02 1 197 141 17 PHE HE2 H 7.151 0.02 1 198 141 17 PHE C C 173.619 0.3 1 199 141 17 PHE CA C 54.339 0.3 1 200 141 17 PHE CB C 43.765 0.3 1 201 141 17 PHE CD1 C 132.473 0.3 1 202 141 17 PHE CD2 C 132.473 0.3 1 203 141 17 PHE CE1 C 130.821 0.3 1 204 141 17 PHE CE2 C 130.821 0.3 1 205 141 17 PHE N N 112.832 0.3 1 206 142 18 ASP H H 8.477 0.02 1 207 142 18 ASP HA H 4.669 0.02 1 208 142 18 ASP HB2 H 2.75 0.02 2 209 142 18 ASP HB3 H 2.609 0.02 2 210 142 18 ASP C C 175.709 0.3 1 211 142 18 ASP CA C 54.765 0.3 1 212 142 18 ASP CB C 41.432 0.3 1 213 142 18 ASP CG C 179.134 0.3 1 214 142 18 ASP N N 117.594 0.3 1 215 143 19 PHE H H 8.423 0.02 1 216 143 19 PHE HA H 4.879 0.02 1 217 143 19 PHE HB2 H 2.359 0.02 2 218 143 19 PHE HB3 H 0.928 0.02 2 219 143 19 PHE HD1 H 7.253 0.02 1 220 143 19 PHE HD2 H 7.253 0.02 1 221 143 19 PHE HE1 H 7.414 0.02 1 222 143 19 PHE HE2 H 7.414 0.02 1 223 143 19 PHE C C 173.892 0.3 1 224 143 19 PHE CA C 55.702 0.3 1 225 143 19 PHE CB C 41.484 0.3 1 226 143 19 PHE CD1 C 133.271 0.3 1 227 143 19 PHE CD2 C 133.271 0.3 1 228 143 19 PHE CE1 C 131.281 0.3 1 229 143 19 PHE CE2 C 131.281 0.3 1 230 143 19 PHE N N 120.54 0.3 1 231 144 20 ASN H H 8.562 0.02 1 232 144 20 ASN HA H 4.466 0.02 1 233 144 20 ASN HB2 H 2.694 0.02 2 234 144 20 ASN HB3 H 2.493 0.02 2 235 144 20 ASN HD21 H 7.564 0.02 1 236 144 20 ASN HD22 H 6.958 0.02 1 237 144 20 ASN C C 175.224 0.3 1 238 144 20 ASN CA C 52.908 0.3 1 239 144 20 ASN CB C 39.042 0.3 1 240 144 20 ASN CG C 176.87 0.3 1 241 144 20 ASN N N 124.642 0.3 1 242 144 20 ASN ND2 N 113.149 0.3 1 243 145 21 GLY HA2 H 3.695 0.02 2 244 145 21 GLY HA3 H 2.971 0.02 2 245 145 21 GLY C C 171.937 0.3 1 246 145 21 GLY CA C 45.256 0.3 1 247 146 22 ASN H H 9.442 0.02 1 248 146 22 ASN HA H 4.735 0.02 1 249 146 22 ASN HB2 H 2.729 0.02 1 250 146 22 ASN HB3 H 2.729 0.02 1 251 146 22 ASN HD21 H 7.85 0.02 1 252 146 22 ASN HD22 H 7.021 0.02 1 253 146 22 ASN C C 174.566 0.3 1 254 146 22 ASN CA C 53.642 0.3 1 255 146 22 ASN CB C 40.488 0.3 1 256 146 22 ASN CG C 177.306 0.3 1 257 146 22 ASN N N 119.361 0.3 1 258 146 22 ASN ND2 N 113.754 0.3 1 259 147 23 ASP H H 8.165 0.02 1 260 147 23 ASP HA H 4.705 0.02 1 261 147 23 ASP HB2 H 2.671 0.02 2 262 147 23 ASP HB3 H 2.588 0.02 2 263 147 23 ASP C C 177.138 0.3 1 264 147 23 ASP CA C 53.454 0.3 1 265 147 23 ASP CB C 42.776 0.3 1 266 147 23 ASP CG C 179.927 0.3 1 267 147 23 ASP N N 120.253 0.3 1 268 148 24 GLU H H 8.873 0.02 1 269 148 24 GLU HA H 4.076 0.02 1 270 148 24 GLU HB2 H 2.036 0.02 1 271 148 24 GLU HB3 H 2.036 0.02 1 272 148 24 GLU HG2 H 2.302 0.02 1 273 148 24 GLU HG3 H 2.302 0.02 1 274 148 24 GLU C C 177.08 0.3 1 275 148 24 GLU CA C 59.04 0.3 1 276 148 24 GLU CB C 29.453 0.3 1 277 148 24 GLU CG C 36.011 0.3 1 278 148 24 GLU CD C 183.878 0.3 1 279 148 24 GLU N N 121.62 0.3 1 280 149 25 GLU H H 8.676 0.02 1 281 149 25 GLU HA H 4.386 0.02 1 282 149 25 GLU HB2 H 2.13 0.02 2 283 149 25 GLU HB3 H 1.969 0.02 2 284 149 25 GLU HG2 H 2.228 0.02 1 285 149 25 GLU HG3 H 2.228 0.02 1 286 149 25 GLU C C 176.746 0.3 1 287 149 25 GLU CA C 56.404 0.3 1 288 149 25 GLU CB C 29.069 0.3 1 289 149 25 GLU CG C 36.019 0.3 1 290 149 25 GLU CD C 183.796 0.3 1 291 149 25 GLU N N 116.249 0.3 1 292 150 26 ASP H H 7.641 0.02 1 293 150 26 ASP HA H 5.129 0.02 1 294 150 26 ASP HB2 H 2.831 0.02 2 295 150 26 ASP HB3 H 2.779 0.02 2 296 150 26 ASP C C 175.389 0.3 1 297 150 26 ASP CA C 54.462 0.3 1 298 150 26 ASP CB C 41.622 0.3 1 299 150 26 ASP CG C 176.547 0.3 1 300 150 26 ASP N N 121.459 0.3 1 301 151 27 LEU H H 9.285 0.02 1 302 151 27 LEU HA H 4.919 0.02 1 303 151 27 LEU HB2 H 2.038 0.02 1 304 151 27 LEU HB3 H 2.038 0.02 1 305 151 27 LEU HG H 1.735 0.02 1 306 151 27 LEU HD1 H 0.795 0.02 2 307 151 27 LEU HD2 H 0.769 0.02 2 308 151 27 LEU C C 171.689 0.3 1 309 151 27 LEU CA C 51.076 0.3 1 310 151 27 LEU CB C 43.782 0.3 1 311 151 27 LEU CG C 26.414 0.3 1 312 151 27 LEU CD1 C 26.753 0.3 1 313 151 27 LEU CD2 C 23.631 0.3 1 314 151 27 LEU N N 127.299 0.3 1 315 152 28 PRO HA H 4.319 0.02 1 316 152 28 PRO HB2 H 2.14 0.02 2 317 152 28 PRO HB3 H 1.778 0.02 2 318 152 28 PRO HG2 H 1.937 0.02 2 319 152 28 PRO HG3 H 1.651 0.02 2 320 152 28 PRO HD2 H 3.603 0.02 1 321 152 28 PRO HD3 H 3.603 0.02 1 322 152 28 PRO C C 176.669 0.3 1 323 152 28 PRO CA C 62.066 0.3 1 324 152 28 PRO CB C 32.675 0.3 1 325 152 28 PRO CG C 27.443 0.3 1 326 152 28 PRO CD C 50.544 0.3 1 327 153 29 PHE H H 8.532 0.02 1 328 153 29 PHE HA H 4.87 0.02 1 329 153 29 PHE HB2 H 3.462 0.02 2 330 153 29 PHE HB3 H 3.372 0.02 2 331 153 29 PHE HD1 H 7.305 0.02 1 332 153 29 PHE HD2 H 7.305 0.02 1 333 153 29 PHE HE1 H 7.497 0.02 1 334 153 29 PHE HE2 H 7.497 0.02 1 335 153 29 PHE C C 174.291 0.3 1 336 153 29 PHE CA C 56.62 0.3 1 337 153 29 PHE CB C 40.371 0.3 1 338 153 29 PHE CD1 C 134.239 0.3 1 339 153 29 PHE CD2 C 134.239 0.3 1 340 153 29 PHE CE1 C 131.541 0.3 1 341 153 29 PHE CE2 C 131.541 0.3 1 342 153 29 PHE N N 113.161 0.3 1 343 154 30 LYS H H 9.141 0.02 1 344 154 30 LYS HA H 5.04 0.02 1 345 154 30 LYS HB2 H 1.832 0.02 1 346 154 30 LYS HB3 H 1.832 0.02 1 347 154 30 LYS HG2 H 1.441 0.02 1 348 154 30 LYS HG3 H 1.441 0.02 1 349 154 30 LYS HD2 H 1.731 0.02 1 350 154 30 LYS HD3 H 1.731 0.02 1 351 154 30 LYS HE2 H 3.014 0.02 1 352 154 30 LYS HE3 H 3.014 0.02 1 353 154 30 LYS C C 175.74 0.3 1 354 154 30 LYS CA C 53.259 0.3 1 355 154 30 LYS CB C 34.799 0.3 1 356 154 30 LYS CG C 24.365 0.3 1 357 154 30 LYS CD C 28.39 0.3 1 358 154 30 LYS CE C 41.845 0.3 1 359 154 30 LYS N N 121.219 0.3 1 360 155 31 LYS H H 9.16 0.02 1 361 155 31 LYS HA H 3.289 0.02 1 362 155 31 LYS HB2 H 1.624 0.02 2 363 155 31 LYS HB3 H 1.483 0.02 2 364 155 31 LYS HG2 H 1.079 0.02 1 365 155 31 LYS HG3 H 1.079 0.02 1 366 155 31 LYS HD2 H 1.616 0.02 1 367 155 31 LYS HD3 H 1.616 0.02 1 368 155 31 LYS HE2 H 2.911 0.02 1 369 155 31 LYS HE3 H 2.911 0.02 1 370 155 31 LYS C C 176.855 0.3 1 371 155 31 LYS CA C 58.541 0.3 1 372 155 31 LYS CB C 32.304 0.3 1 373 155 31 LYS CG C 24.242 0.3 1 374 155 31 LYS CD C 29.462 0.3 1 375 155 31 LYS CE C 41.975 0.3 1 376 155 31 LYS N N 121.09 0.3 1 377 156 32 GLY H H 8.825 0.02 1 378 156 32 GLY HA2 H 4.443 0.02 2 379 156 32 GLY HA3 H 3.368 0.02 2 380 156 32 GLY C C 173.996 0.3 1 381 156 32 GLY CA C 44.576 0.3 1 382 156 32 GLY N N 115.533 0.3 1 383 157 33 ASP H H 8.465 0.02 1 384 157 33 ASP HA H 4.463 0.02 1 385 157 33 ASP HB2 H 2.938 0.02 2 386 157 33 ASP HB3 H 2.549 0.02 2 387 157 33 ASP C C 174.704 0.3 1 388 157 33 ASP CA C 55.532 0.3 1 389 157 33 ASP CB C 41.207 0.3 1 390 157 33 ASP CG C 179.84 0.3 1 391 157 33 ASP N N 122.727 0.3 1 392 158 34 ILE H H 8.47 0.02 1 393 158 34 ILE HA H 4.838 0.02 1 394 158 34 ILE HB H 1.746 0.02 1 395 158 34 ILE HG12 H 1.215 0.02 2 396 158 34 ILE HG13 H 0.876 0.02 2 397 158 34 ILE HG2 H 0.722 0.02 1 398 158 34 ILE HD1 H 0.203 0.02 1 399 158 34 ILE C C 176.782 0.3 1 400 158 34 ILE CA C 58.701 0.3 1 401 158 34 ILE CB C 37.46 0.3 1 402 158 34 ILE CG1 C 27.066 0.3 1 403 158 34 ILE CG2 C 18.13 0.3 1 404 158 34 ILE CD1 C 10.876 0.3 1 405 158 34 ILE N N 119.928 0.3 1 406 159 35 LEU H H 9.086 0.02 1 407 159 35 LEU HA H 4.977 0.02 1 408 159 35 LEU HB2 H 1.344 0.02 2 409 159 35 LEU HB3 H 1.178 0.02 2 410 159 35 LEU HG H 1.28 0.02 1 411 159 35 LEU HD1 H 0.763 0.02 2 412 159 35 LEU HD2 H 0.206 0.02 2 413 159 35 LEU C C 174.618 0.3 1 414 159 35 LEU CA C 53.058 0.3 1 415 159 35 LEU CB C 44.665 0.3 1 416 159 35 LEU CG C 27.253 0.3 1 417 159 35 LEU CD1 C 24.669 0.3 1 418 159 35 LEU CD2 C 25.353 0.3 1 419 159 35 LEU N N 128.53 0.3 1 420 160 36 ARG H H 8.907 0.02 1 421 160 36 ARG HA H 4.605 0.02 1 422 160 36 ARG HB2 H 1.747 0.02 2 423 160 36 ARG HB3 H 1.699 0.02 2 424 160 36 ARG HG2 H 1.106 0.02 2 425 160 36 ARG HG3 H 0.997 0.02 2 426 160 36 ARG HD2 H 2.958 0.02 2 427 160 36 ARG HD3 H 2.809 0.02 2 428 160 36 ARG HE H 7.206 0.02 1 429 160 36 ARG C C 175.993 0.3 1 430 160 36 ARG CA C 54.476 0.3 1 431 160 36 ARG CB C 32.579 0.3 1 432 160 36 ARG CG C 27.34 0.3 1 433 160 36 ARG CD C 43.48 0.3 1 434 160 36 ARG N N 122.716 0.3 1 435 160 36 ARG NE N 84.214 0.3 1 436 161 37 ILE H H 8.915 0.02 1 437 161 37 ILE HA H 4.159 0.02 1 438 161 37 ILE HB H 1.87 0.02 1 439 161 37 ILE HG12 H 1.544 0.02 2 440 161 37 ILE HG13 H 1.316 0.02 2 441 161 37 ILE HG2 H 0.512 0.02 1 442 161 37 ILE HD1 H 0.818 0.02 1 443 161 37 ILE C C 176.182 0.3 1 444 161 37 ILE CA C 59.177 0.3 1 445 161 37 ILE CB C 34.963 0.3 1 446 161 37 ILE CG1 C 26.266 0.3 1 447 161 37 ILE CG2 C 17.919 0.3 1 448 161 37 ILE CD1 C 10.542 0.3 1 449 161 37 ILE N N 125.391 0.3 1 450 162 38 ARG H H 9.364 0.02 1 451 162 38 ARG HA H 4.394 0.02 1 452 162 38 ARG HB2 H 1.809 0.02 2 453 162 38 ARG HB3 H 1.718 0.02 2 454 162 38 ARG HG2 H 1.452 0.02 1 455 162 38 ARG HG3 H 1.452 0.02 1 456 162 38 ARG HD2 H 3.086 0.02 1 457 162 38 ARG HD3 H 3.086 0.02 1 458 162 38 ARG HE H 7.216 0.02 1 459 162 38 ARG C C 175.642 0.3 1 460 162 38 ARG CA C 55.606 0.3 1 461 162 38 ARG CB C 31.333 0.3 1 462 162 38 ARG CG C 26.546 0.3 1 463 162 38 ARG CD C 42.305 0.3 1 464 162 38 ARG N N 127.505 0.3 1 465 162 38 ARG NE N 81.618 0.3 1 466 163 39 ASP H H 8.045 0.02 1 467 163 39 ASP HA H 4.674 0.02 1 468 163 39 ASP HB2 H 2.681 0.02 2 469 163 39 ASP HB3 H 2.509 0.02 2 470 163 39 ASP C C 174.099 0.3 1 471 163 39 ASP CA C 54.209 0.3 1 472 163 39 ASP CB C 43.777 0.3 1 473 163 39 ASP CG C 179.096 0.3 1 474 163 39 ASP N N 115.623 0.3 1 475 164 40 LYS H H 8.24 0.02 1 476 164 40 LYS HA H 4.868 0.02 1 477 164 40 LYS HB2 H 1.47 0.02 2 478 164 40 LYS HB3 H 1.237 0.02 2 479 164 40 LYS HG2 H 0.385 0.02 2 480 164 40 LYS HG3 H -0.916 0.02 2 481 164 40 LYS HD2 H 0.98 0.02 2 482 164 40 LYS HD3 H 0.74 0.02 2 483 164 40 LYS HE2 H 1.944 0.02 2 484 164 40 LYS HE3 H 0.713 0.02 2 485 164 40 LYS C C 173.348 0.3 1 486 164 40 LYS CA C 53.471 0.3 1 487 164 40 LYS CB C 33.07 0.3 1 488 164 40 LYS CG C 23.21 0.3 1 489 164 40 LYS CD C 30.06 0.3 1 490 164 40 LYS CE C 41.49 0.3 1 491 164 40 LYS N N 120.207 0.3 1 492 165 41 PRO HA H 4.434 0.02 1 493 165 41 PRO HB2 H 2.382 0.02 2 494 165 41 PRO HB3 H 2.123 0.02 2 495 165 41 PRO HG2 H 2.114 0.02 1 496 165 41 PRO HG3 H 2.114 0.02 1 497 165 41 PRO HD2 H 3.613 0.02 1 498 165 41 PRO HD3 H 3.613 0.02 1 499 165 41 PRO C C 176.14 0.3 1 500 165 41 PRO CA C 64.667 0.3 1 501 165 41 PRO CB C 32.414 0.3 1 502 165 41 PRO CG C 27.294 0.3 1 503 165 41 PRO CD C 50.031 0.3 1 504 166 42 GLU H H 7.629 0.02 1 505 166 42 GLU HA H 4.819 0.02 1 506 166 42 GLU HB2 H 2.604 0.02 2 507 166 42 GLU HB3 H 2.355 0.02 2 508 166 42 GLU HG2 H 2.439 0.02 2 509 166 42 GLU HG3 H 2.347 0.02 2 510 166 42 GLU C C 175.09 0.3 1 511 166 42 GLU CA C 54.012 0.3 1 512 166 42 GLU CB C 33.153 0.3 1 513 166 42 GLU CG C 36.293 0.3 1 514 166 42 GLU CD C 183.403 0.3 1 515 166 42 GLU N N 113.228 0.3 1 516 167 43 GLU H H 8.735 0.02 1 517 167 43 GLU HA H 4.31 0.02 1 518 167 43 GLU HB2 H 2.108 0.02 1 519 167 43 GLU HB3 H 2.108 0.02 1 520 167 43 GLU HG2 H 2.447 0.02 2 521 167 43 GLU HG3 H 2.346 0.02 2 522 167 43 GLU C C 178.617 0.3 1 523 167 43 GLU CA C 59.524 0.3 1 524 167 43 GLU CB C 30.259 0.3 1 525 167 43 GLU CG C 36.65 0.3 1 526 167 43 GLU CD C 183.878 0.3 1 527 167 43 GLU N N 117.339 0.3 1 528 168 44 GLN H H 8.528 0.02 1 529 168 44 GLN HA H 4.141 0.02 1 530 168 44 GLN HB2 H 2.014 0.02 2 531 168 44 GLN HB3 H 1.812 0.02 2 532 168 44 GLN HG2 H 2.256 0.02 2 533 168 44 GLN HG3 H 2.097 0.02 2 534 168 44 GLN HE21 H 7.415 0.02 1 535 168 44 GLN HE22 H 6.643 0.02 1 536 168 44 GLN C C 175.561 0.3 1 537 168 44 GLN CA C 55.169 0.3 1 538 168 44 GLN CB C 29.098 0.3 1 539 168 44 GLN CG C 33.234 0.3 1 540 168 44 GLN CD C 179.944 0.3 1 541 168 44 GLN N N 110.681 0.3 1 542 168 44 GLN NE2 N 111.143 0.3 1 543 169 45 TRP H H 6.836 0.02 1 544 169 45 TRP HA H 5.279 0.02 1 545 169 45 TRP HB2 H 3.039 0.02 2 546 169 45 TRP HB3 H 2.736 0.02 2 547 169 45 TRP HD1 H 7.118 0.02 1 548 169 45 TRP HE1 H 9.996 0.02 1 549 169 45 TRP HE3 H 7.222 0.02 1 550 169 45 TRP HZ2 H 7.391 0.02 1 551 169 45 TRP HZ3 H 6.653 0.02 1 552 169 45 TRP HH2 H 7.112 0.02 1 553 169 45 TRP C C 173.481 0.3 1 554 169 45 TRP CA C 56.411 0.3 1 555 169 45 TRP CB C 32.318 0.3 1 556 169 45 TRP CD1 C 126.994 0.3 1 557 169 45 TRP CE3 C 120.794 0.3 1 558 169 45 TRP CZ2 C 114.346 0.3 1 559 169 45 TRP CZ3 C 121.031 0.3 1 560 169 45 TRP CH2 C 124.107 0.3 1 561 169 45 TRP N N 120.128 0.3 1 562 169 45 TRP NE1 N 128.808 0.3 1 563 170 46 TRP H H 8.541 0.02 1 564 170 46 TRP HA H 5.605 0.02 1 565 170 46 TRP HB2 H 3.379 0.02 2 566 170 46 TRP HB3 H 2.815 0.02 2 567 170 46 TRP HD1 H 7.59 0.02 1 568 170 46 TRP HE1 H 9.572 0.02 1 569 170 46 TRP HE3 H 7.149 0.02 1 570 170 46 TRP HZ2 H 7.524 0.02 1 571 170 46 TRP HZ3 H 6.781 0.02 1 572 170 46 TRP HH2 H 7.138 0.02 1 573 170 46 TRP C C 174.531 0.3 1 574 170 46 TRP CA C 51.958 0.3 1 575 170 46 TRP CB C 32.801 0.3 1 576 170 46 TRP CD1 C 124.943 0.3 1 577 170 46 TRP CE3 C 119.216 0.3 1 578 170 46 TRP CZ2 C 114.961 0.3 1 579 170 46 TRP CZ3 C 120.751 0.3 1 580 170 46 TRP CH2 C 124.104 0.3 1 581 170 46 TRP N N 120.378 0.3 1 582 170 46 TRP NE1 N 129.081 0.3 1 583 171 47 ASN H H 8.914 0.02 1 584 171 47 ASN HA H 5.409 0.02 1 585 171 47 ASN HB2 H 2.716 0.02 2 586 171 47 ASN HB3 H 2.655 0.02 2 587 171 47 ASN HD21 H 7.472 0.02 1 588 171 47 ASN HD22 H 6.832 0.02 1 589 171 47 ASN C C 174.32 0.3 1 590 171 47 ASN CA C 53.625 0.3 1 591 171 47 ASN CB C 41.833 0.3 1 592 171 47 ASN CG C 175.585 0.3 1 593 171 47 ASN N N 120.796 0.3 1 594 171 47 ASN ND2 N 110.79 0.3 1 595 172 48 ALA H H 9.676 0.02 1 596 172 48 ALA HA H 5.494 0.02 1 597 172 48 ALA HB H 1.334 0.02 1 598 172 48 ALA C C 173.697 0.3 1 599 172 48 ALA CA C 50.143 0.3 1 600 172 48 ALA CB C 25.878 0.3 1 601 172 48 ALA N N 130.587 0.3 1 602 173 49 GLU H H 9.086 0.02 1 603 173 49 GLU HA H 5.669 0.02 1 604 173 49 GLU HB2 H 1.905 0.02 2 605 173 49 GLU HB3 H 1.767 0.02 2 606 173 49 GLU HG2 H 2.587 0.02 2 607 173 49 GLU HG3 H 2.034 0.02 2 608 173 49 GLU C C 176.099 0.3 1 609 173 49 GLU CA C 53.491 0.3 1 610 173 49 GLU CB C 35.25 0.3 1 611 173 49 GLU CG C 35.874 0.3 1 612 173 49 GLU CD C 183.518 0.3 1 613 173 49 GLU N N 118.693 0.3 1 614 174 50 ASP H H 9.031 0.02 1 615 174 50 ASP HA H 5.007 0.02 1 616 174 50 ASP HB2 H 3.495 0.02 2 617 174 50 ASP HB3 H 2.731 0.02 2 618 174 50 ASP C C 178.825 0.3 1 619 174 50 ASP CA C 52.216 0.3 1 620 174 50 ASP CB C 42.209 0.3 1 621 174 50 ASP CG C 177.948 0.3 1 622 174 50 ASP N N 126.038 0.3 1 623 175 51 SER H H 9.143 0.02 1 624 175 51 SER HA H 4.202 0.02 1 625 175 51 SER HB2 H 4.087 0.02 1 626 175 51 SER HB3 H 4.087 0.02 1 627 175 51 SER C C 175.472 0.3 1 628 175 51 SER CA C 61.333 0.3 1 629 175 51 SER CB C 63.369 0.3 1 630 175 51 SER N N 114.044 0.3 1 631 176 52 GLU H H 8.233 0.02 1 632 176 52 GLU HA H 4.496 0.02 1 633 176 52 GLU HB2 H 2.313 0.02 2 634 176 52 GLU HB3 H 2.075 0.02 2 635 176 52 GLU HG2 H 2.322 0.02 2 636 176 52 GLU HG3 H 2.224 0.02 2 637 176 52 GLU C C 176.868 0.3 1 638 176 52 GLU CA C 55.574 0.3 1 639 176 52 GLU CB C 30.199 0.3 1 640 176 52 GLU CG C 36.533 0.3 1 641 176 52 GLU CD C 184.304 0.3 1 642 176 52 GLU N N 120.866 0.3 1 643 177 53 GLY H H 8.261 0.02 1 644 177 53 GLY HA2 H 4.275 0.02 2 645 177 53 GLY HA3 H 3.806 0.02 2 646 177 53 GLY C C 174.811 0.3 1 647 177 53 GLY CA C 44.965 0.3 1 648 177 53 GLY N N 109.062 0.3 1 649 178 54 LYS H H 8.762 0.02 1 650 178 54 LYS HA H 4.272 0.02 1 651 178 54 LYS HB2 H 2.057 0.02 2 652 178 54 LYS HB3 H 1.811 0.02 2 653 178 54 LYS HG2 H 1.514 0.02 2 654 178 54 LYS HG3 H 1.402 0.02 2 655 178 54 LYS HD2 H 1.757 0.02 1 656 178 54 LYS HD3 H 1.757 0.02 1 657 178 54 LYS HE2 H 3.03 0.02 1 658 178 54 LYS HE3 H 3.03 0.02 1 659 178 54 LYS C C 175.36 0.3 1 660 178 54 LYS CA C 56.934 0.3 1 661 178 54 LYS CB C 31.263 0.3 1 662 178 54 LYS CG C 24.848 0.3 1 663 178 54 LYS CD C 28.867 0.3 1 664 178 54 LYS CE C 41.407 0.3 1 665 178 54 LYS N N 124.976 0.3 1 666 179 55 ARG H H 8.307 0.02 1 667 179 55 ARG HA H 5.908 0.02 1 668 179 55 ARG HB2 H 1.947 0.02 2 669 179 55 ARG HB3 H 1.701 0.02 2 670 179 55 ARG HG2 H 1.557 0.02 1 671 179 55 ARG HG3 H 1.557 0.02 1 672 179 55 ARG HD2 H 3.156 0.02 2 673 179 55 ARG HD3 H 3.096 0.02 2 674 179 55 ARG HE H 7.401 0.02 1 675 179 55 ARG C C 176.861 0.3 1 676 179 55 ARG CA C 53.8 0.3 1 677 179 55 ARG CB C 34.445 0.3 1 678 179 55 ARG CG C 26.951 0.3 1 679 179 55 ARG CD C 43.637 0.3 1 680 179 55 ARG N N 119.372 0.3 1 681 179 55 ARG NE N 84.304 0.3 1 682 180 56 GLY H H 8.661 0.02 1 683 180 56 GLY HA2 H 4.15 0.02 1 684 180 56 GLY HA3 H 4.15 0.02 1 685 180 56 GLY C C 171.139 0.3 1 686 180 56 GLY CA C 45.344 0.3 1 687 180 56 GLY N N 107.46 0.3 1 688 181 57 MET H H 9.018 0.02 1 689 181 57 MET HA H 5.595 0.02 1 690 181 57 MET HB2 H 2.387 0.02 2 691 181 57 MET HB3 H 2.098 0.02 2 692 181 57 MET HG2 H 2.686 0.02 2 693 181 57 MET HG3 H 2.634 0.02 2 694 181 57 MET C C 177.535 0.3 1 695 181 57 MET CA C 54.042 0.3 1 696 181 57 MET CB C 31.777 0.3 1 697 181 57 MET CG C 31.96 0.3 1 698 181 57 MET N N 117.628 0.3 1 699 182 58 ILE H H 9.615 0.02 1 700 182 58 ILE HA H 5.192 0.02 1 701 182 58 ILE HB H 1.599 0.02 1 702 182 58 ILE HG12 H 1.593 0.02 2 703 182 58 ILE HG13 H 0.979 0.02 2 704 182 58 ILE HG2 H 1.322 0.02 1 705 182 58 ILE HD1 H 0.53 0.02 1 706 182 58 ILE C C 172.272 0.3 1 707 182 58 ILE CA C 56.446 0.3 1 708 182 58 ILE CB C 41.179 0.3 1 709 182 58 ILE CG1 C 25.115 0.3 1 710 182 58 ILE CG2 C 21.787 0.3 1 711 182 58 ILE CD1 C 15.515 0.3 1 712 182 58 ILE N N 112.935 0.3 1 713 183 59 PRO HA H 3.642 0.02 1 714 183 59 PRO HB2 H 0.934 0.02 2 715 183 59 PRO HB3 H 0.517 0.02 2 716 183 59 PRO HG2 H 0.713 0.02 2 717 183 59 PRO HG3 H 0.142 0.02 2 718 183 59 PRO HD2 H 2.793 0.02 2 719 183 59 PRO HD3 H 2.612 0.02 2 720 183 59 PRO C C 176.468 0.3 1 721 183 59 PRO CA C 59.665 0.3 1 722 183 59 PRO CB C 29.829 0.3 1 723 183 59 PRO CG C 25.719 0.3 1 724 183 59 PRO CD C 49.627 0.3 1 725 184 60 VAL H H 7.347 0.02 1 726 184 60 VAL HA H 2.765 0.02 1 727 184 60 VAL HB H 1.216 0.02 1 728 184 60 VAL HG1 H 0.021 0.02 2 729 184 60 VAL HG2 H -0.884 0.02 2 730 184 60 VAL C C 175.038 0.3 1 731 184 60 VAL CA C 66.533 0.3 1 732 184 60 VAL CB C 29.23 0.3 1 733 184 60 VAL CG1 C 20.31 0.3 1 734 184 60 VAL CG2 C 20.807 0.3 1 735 184 60 VAL N N 127.927 0.3 1 736 185 61 PRO HA H 4.421 0.02 1 737 185 61 PRO HB2 H 2.339 0.02 2 738 185 61 PRO HB3 H 1.558 0.02 2 739 185 61 PRO HG2 H 1.757 0.02 1 740 185 61 PRO HG3 H 1.757 0.02 1 741 185 61 PRO HD2 H 3.405 0.02 2 742 185 61 PRO HD3 H 2.994 0.02 2 743 185 61 PRO C C 176.49 0.3 1 744 185 61 PRO CA C 64.756 0.3 1 745 185 61 PRO CB C 30.914 0.3 1 746 185 61 PRO CG C 27.711 0.3 1 747 185 61 PRO CD C 50.558 0.3 1 748 186 62 TYR H H 7.787 0.02 1 749 186 62 TYR HA H 4.767 0.02 1 750 186 62 TYR HB2 H 3.611 0.02 2 751 186 62 TYR HB3 H 3.392 0.02 2 752 186 62 TYR HD1 H 6.905 0.02 1 753 186 62 TYR HD2 H 6.905 0.02 1 754 186 62 TYR HE1 H 6.92 0.02 1 755 186 62 TYR HE2 H 6.92 0.02 1 756 186 62 TYR C C 175.221 0.3 1 757 186 62 TYR CA C 57.55 0.3 1 758 186 62 TYR CB C 38.309 0.3 1 759 186 62 TYR CD1 C 131.435 0.3 1 760 186 62 TYR CD2 C 131.435 0.3 1 761 186 62 TYR CE1 C 117.986 0.3 1 762 186 62 TYR CE2 C 117.986 0.3 1 763 186 62 TYR N N 115.954 0.3 1 764 187 63 VAL H H 7.831 0.02 1 765 187 63 VAL HA H 5.232 0.02 1 766 187 63 VAL HB H 1.778 0.02 1 767 187 63 VAL HG1 H 0.408 0.02 2 768 187 63 VAL HG2 H 0.64 0.02 2 769 187 63 VAL C C 173.27 0.3 1 770 187 63 VAL CA C 58.709 0.3 1 771 187 63 VAL CB C 35.687 0.3 1 772 187 63 VAL CG1 C 20.596 0.3 1 773 187 63 VAL CG2 C 17.191 0.3 1 774 187 63 VAL N N 111.051 0.3 1 775 188 64 GLU H H 8.707 0.02 1 776 188 64 GLU HA H 4.977 0.02 1 777 188 64 GLU HB2 H 2.153 0.02 2 778 188 64 GLU HB3 H 1.878 0.02 2 779 188 64 GLU HG2 H 2.375 0.02 2 780 188 64 GLU HG3 H 2.222 0.02 2 781 188 64 GLU C C 175.182 0.3 1 782 188 64 GLU CA C 52.664 0.3 1 783 188 64 GLU CB C 33.441 0.3 1 784 188 64 GLU CG C 34.712 0.3 1 785 188 64 GLU CD C 183.251 0.3 1 786 188 64 GLU N N 116.894 0.3 1 787 189 65 LYS H H 8.793 0.02 1 788 189 65 LYS HA H 4.269 0.02 1 789 189 65 LYS HB2 H 1.89 0.02 2 790 189 65 LYS HB3 H 1.852 0.02 2 791 189 65 LYS HG2 H 1.651 0.02 2 792 189 65 LYS HG3 H 1.503 0.02 2 793 189 65 LYS HD2 H 1.758 0.02 1 794 189 65 LYS HD3 H 1.758 0.02 1 795 189 65 LYS HE2 H 3.044 0.02 1 796 189 65 LYS HE3 H 3.044 0.02 1 797 189 65 LYS C C 175.678 0.3 1 798 189 65 LYS CA C 58.401 0.3 1 799 189 65 LYS CB C 32.393 0.3 1 800 189 65 LYS CG C 24.648 0.3 1 801 189 65 LYS CD C 29.097 0.3 1 802 189 65 LYS CE C 41.672 0.3 1 803 189 65 LYS N N 122.647 0.3 1 804 190 66 TYR H H 8.198 0.02 1 805 190 66 TYR HA H 4.692 0.02 1 806 190 66 TYR HB2 H 2.786 0.02 2 807 190 66 TYR HB3 H 2.411 0.02 2 808 190 66 TYR HD1 H 6.835 0.02 1 809 190 66 TYR HD2 H 6.835 0.02 1 810 190 66 TYR HE1 H 6.639 0.02 1 811 190 66 TYR HE2 H 6.639 0.02 1 812 190 66 TYR C C 172.974 0.3 1 813 190 66 TYR CA C 57.11 0.3 1 814 190 66 TYR CB C 41.367 0.3 1 815 190 66 TYR CD1 C 132.541 0.3 1 816 190 66 TYR CD2 C 132.541 0.3 1 817 190 66 TYR CE1 C 118.055 0.3 1 818 190 66 TYR CE2 C 118.055 0.3 1 819 190 66 TYR N N 125.146 0.3 1 820 191 67 ARG H H 7.933 0.02 1 821 191 67 ARG HA H 4.571 0.02 1 822 191 67 ARG HB2 H 1.622 0.02 2 823 191 67 ARG HB3 H 1.488 0.02 2 824 191 67 ARG HG2 H 1.457 0.02 1 825 191 67 ARG HG3 H 1.457 0.02 1 826 191 67 ARG HD2 H 3.113 0.02 1 827 191 67 ARG HD3 H 3.113 0.02 1 828 191 67 ARG HE H 7.251 0.02 1 829 191 67 ARG C C 172.534 0.3 1 830 191 67 ARG CA C 52.328 0.3 1 831 191 67 ARG CB C 30.851 0.3 1 832 191 67 ARG CG C 26.824 0.3 1 833 191 67 ARG CD C 43.284 0.3 1 834 191 67 ARG N N 127.999 0.3 1 835 191 67 ARG NE N 84.866 0.3 1 836 192 68 PRO HA H 4.037 0.02 1 837 192 68 PRO HB2 H 2.087 0.02 2 838 192 68 PRO HB3 H 1.798 0.02 2 839 192 68 PRO HG2 H 1.694 0.02 2 840 192 68 PRO HG3 H 1.538 0.02 2 841 192 68 PRO HD2 H 3.516 0.02 2 842 192 68 PRO HD3 H 3.206 0.02 2 843 192 68 PRO C C 176.489 0.3 1 844 192 68 PRO CA C 62.56 0.3 1 845 192 68 PRO CB C 31.709 0.3 1 846 192 68 PRO CG C 26.666 0.3 1 847 192 68 PRO CD C 50.429 0.3 1 848 193 69 ALA H H 8.343 0.02 1 849 193 69 ALA HA H 4.206 0.02 1 850 193 69 ALA HB H 1.346 0.02 1 851 193 69 ALA C C 177.948 0.3 1 852 193 69 ALA CA C 52.614 0.3 1 853 193 69 ALA CB C 18.831 0.3 1 854 193 69 ALA N N 124.049 0.3 1 855 194 70 SER H H 8.175 0.02 1 856 194 70 SER HA H 4.35 0.02 1 857 194 70 SER HB2 H 3.845 0.02 2 858 194 70 SER HB3 H 3.804 0.02 2 859 194 70 SER C C 174.37 0.3 1 860 194 70 SER CA C 58.25 0.3 1 861 194 70 SER CB C 63.504 0.3 1 862 194 70 SER N N 114.454 0.3 1 863 195 71 ALA H H 8.422 0.02 1 864 195 71 ALA HA H 4.33 0.02 1 865 195 71 ALA HB H 1.37 0.02 1 866 195 71 ALA C C 177.735 0.3 1 867 195 71 ALA CA C 52.513 0.3 1 868 195 71 ALA CB C 19.141 0.3 1 869 195 71 ALA N N 125.879 0.3 1 870 196 72 SER H H 8.221 0.02 1 871 196 72 SER HA H 4.433 0.02 1 872 196 72 SER HB2 H 3.839 0.02 1 873 196 72 SER HB3 H 3.839 0.02 1 874 196 72 SER C C 174.726 0.3 1 875 196 72 SER CA C 58.192 0.3 1 876 196 72 SER CB C 64.174 0.3 1 877 196 72 SER N N 114.852 0.3 1 878 197 73 VAL H H 8.104 0.02 1 879 197 73 VAL HA H 4.139 0.02 1 880 197 73 VAL HB H 2.097 0.02 1 881 197 73 VAL HG1 H 0.908 0.02 1 882 197 73 VAL HG2 H 0.908 0.02 1 883 197 73 VAL C C 176.338 0.3 1 884 197 73 VAL CA C 62.381 0.3 1 885 197 73 VAL CB C 32.5 0.3 1 886 197 73 VAL CG1 C 20.991 0.3 1 887 197 73 VAL CG2 C 20.262 0.3 1 888 197 73 VAL N N 121.448 0.3 1 889 198 74 SER H H 8.304 0.02 1 890 198 74 SER HA H 4.38 0.02 1 891 198 74 SER HB2 H 3.843 0.02 2 892 198 74 SER HB3 H 3.809 0.02 2 893 198 74 SER C C 174.452 0.3 1 894 198 74 SER CA C 58.331 0.3 1 895 198 74 SER CB C 63.453 0.3 1 896 198 74 SER N N 118.723 0.3 1 897 199 75 ALA H H 8.286 0.02 1 898 199 75 ALA HA H 4.288 0.02 1 899 199 75 ALA HB H 1.356 0.02 1 900 199 75 ALA C C 177.592 0.3 1 901 199 75 ALA CA C 52.543 0.3 1 902 199 75 ALA CB C 19.076 0.3 1 903 199 75 ALA N N 125.873 0.3 1 904 200 76 LEU H H 8.091 0.02 1 905 200 76 LEU HA H 4.305 0.02 1 906 200 76 LEU HB2 H 1.59 0.02 1 907 200 76 LEU HB3 H 1.59 0.02 1 908 200 76 LEU HG H 1.562 0.02 1 909 200 76 LEU HD1 H 0.876 0.02 2 910 200 76 LEU HD2 H 0.822 0.02 2 911 200 76 LEU C C 177.436 0.3 1 912 200 76 LEU CA C 55.22 0.3 1 913 200 76 LEU CB C 41.945 0.3 1 914 200 76 LEU CG C 26.792 0.3 1 915 200 76 LEU CD1 C 24.79 0.3 1 916 200 76 LEU CD2 C 23.269 0.3 1 917 200 76 LEU N N 120.591 0.3 1 918 201 77 ILE H H 8.024 0.02 1 919 201 77 ILE HA H 4.154 0.02 1 920 201 77 ILE HB H 1.859 0.02 1 921 201 77 ILE HG12 H 1.451 0.02 2 922 201 77 ILE HG13 H 1.17 0.02 2 923 201 77 ILE HG2 H 0.88 0.02 1 924 201 77 ILE HD1 H 0.824 0.02 1 925 201 77 ILE C C 176.767 0.3 1 926 201 77 ILE CA C 61.094 0.3 1 927 201 77 ILE CB C 38.485 0.3 1 928 201 77 ILE CG1 C 27.054 0.3 1 929 201 77 ILE CG2 C 17.27 0.3 1 930 201 77 ILE CD1 C 12.711 0.3 1 931 201 77 ILE N N 121.327 0.3 1 932 202 78 GLY H H 8.464 0.02 1 933 202 78 GLY HA2 H 3.956 0.02 1 934 202 78 GLY HA3 H 3.956 0.02 1 935 202 78 GLY C C 174.601 0.3 1 936 202 78 GLY CA C 44.986 0.3 1 937 202 78 GLY N N 112.783 0.3 1 938 203 79 GLY H H 8.248 0.02 1 939 203 79 GLY HA2 H 3.957 0.02 1 940 203 79 GLY HA3 H 3.957 0.02 1 941 203 79 GLY C C 173.94 0.3 1 942 203 79 GLY CA C 44.986 0.3 1 943 203 79 GLY N N 108.439 0.3 1 944 204 80 ASN H H 8.419 0.02 1 945 204 80 ASN HA H 4.707 0.02 1 946 204 80 ASN HB2 H 2.815 0.02 2 947 204 80 ASN HB3 H 2.737 0.02 2 948 204 80 ASN HD21 H 7.614 0.02 1 949 204 80 ASN HD22 H 6.935 0.02 1 950 204 80 ASN C C 175.269 0.3 1 951 204 80 ASN CA C 53.051 0.3 1 952 204 80 ASN CB C 38.778 0.3 1 953 204 80 ASN CG C 177.212 0.3 1 954 204 80 ASN N N 118.511 0.3 1 955 204 80 ASN ND2 N 112.954 0.3 1 956 205 81 GLN H H 8.498 0.02 1 957 205 81 GLN HA H 4.321 0.02 1 958 205 81 GLN HB2 H 2.13 0.02 2 959 205 81 GLN HB3 H 1.969 0.02 2 960 205 81 GLN HG2 H 2.329 0.02 1 961 205 81 GLN HG3 H 2.329 0.02 1 962 205 81 GLN HE21 H 7.543 0.02 1 963 205 81 GLN HE22 H 6.837 0.02 1 964 205 81 GLN C C 175.844 0.3 1 965 205 81 GLN CA C 55.79 0.3 1 966 205 81 GLN CB C 29.076 0.3 1 967 205 81 GLN CG C 33.606 0.3 1 968 205 81 GLN CD C 180.619 0.3 1 969 205 81 GLN N N 120.816 0.3 1 970 205 81 GLN NE2 N 112.578 0.3 1 971 206 82 GLU H H 8.45 0.02 1 972 206 82 GLU HA H 4.311 0.02 1 973 206 82 GLU HB2 H 2.068 0.02 2 974 206 82 GLU HB3 H 1.914 0.02 2 975 206 82 GLU HG2 H 2.235 0.02 1 976 206 82 GLU HG3 H 2.235 0.02 1 977 206 82 GLU C C 175.881 0.3 1 978 206 82 GLU CA C 56.408 0.3 1 979 206 82 GLU CB C 30.217 0.3 1 980 206 82 GLU CG C 35.954 0.3 1 981 206 82 GLU CD C 184.087 0.3 1 982 206 82 GLU N N 122.109 0.3 1 983 207 83 GLY H H 8.026 0.02 1 984 207 83 GLY HA2 H 3.737 0.02 1 985 207 83 GLY HA3 H 3.737 0.02 1 986 207 83 GLY C C 178.972 0.3 1 987 207 83 GLY CA C 45.897 0.3 1 988 207 83 GLY N N 116.154 0.3 1 stop_ save_