data_27781 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment of free 1H, 15N and 13C-Grb2-SH2 domain ; _BMRB_accession_number 27781 _BMRB_flat_file_name bmr27781.str _Entry_type original _Submission_date 2019-02-11 _Accession_date 2019-02-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Src Homology 2 Domain (SH2) of Growth factor receptor-bound protein 2 (Grb2) at sodium phosphate buffer pH 7.0.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sanches Karoline . . 2 Caruso Icaro P. . 3 Almeida Fabio CL . 4 Melo Fernando A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 549 "13C chemical shifts" 414 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-09-23 update BMRB 'update entry citation' 2019-05-07 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 11055 'NMR structure of Grb2 SH2 domain complexed with the inhibitor' stop_ _Original_release_date 2019-02-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR assignment of free 1H, 15N and 13C-Grb2-SH2 domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31028611 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sanches Karoline . . 2 Caruso Icaro P. . 3 Almeida Fabio CL . 4 Melo Fernando A. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 295 _Page_last 298 _Year 2019 _Details . loop_ _Keyword Grb2 NMR SH2 Solution stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Grb2-SH2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH2 domain' $SH2-Grb2 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_SH2-Grb2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SH2-Grb2 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'The Grb2-SH2 domain is a key factor in signaling pathways, making specific recognition of phosphotyrosines in partner proteins.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; MGSSHHHHHHMKPHPWFFGK IPRAKAEEMLSKQRHDGAFL IRESESAPGDFSLSVKFGND VQHFKVLRDGAGKYFLWVVK FNSLNELVDYHRSTSVSRNQ QIFLRD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -9 MET 2 -8 GLY 3 -7 SER 4 -6 SER 5 -5 HIS 6 -4 HIS 7 -3 HIS 8 -2 HIS 9 -1 HIS 10 0 HIS 11 1 MET 12 2 LYS 13 3 PRO 14 4 HIS 15 5 PRO 16 6 TRP 17 7 PHE 18 8 PHE 19 9 GLY 20 10 LYS 21 11 ILE 22 12 PRO 23 13 ARG 24 14 ALA 25 15 LYS 26 16 ALA 27 17 GLU 28 18 GLU 29 19 MET 30 20 LEU 31 21 SER 32 22 LYS 33 23 GLN 34 24 ARG 35 25 HIS 36 26 ASP 37 27 GLY 38 28 ALA 39 29 PHE 40 30 LEU 41 31 ILE 42 32 ARG 43 33 GLU 44 34 SER 45 35 GLU 46 36 SER 47 37 ALA 48 38 PRO 49 39 GLY 50 40 ASP 51 41 PHE 52 42 SER 53 43 LEU 54 44 SER 55 45 VAL 56 46 LYS 57 47 PHE 58 48 GLY 59 49 ASN 60 50 ASP 61 51 VAL 62 52 GLN 63 53 HIS 64 54 PHE 65 55 LYS 66 56 VAL 67 57 LEU 68 58 ARG 69 59 ASP 70 60 GLY 71 61 ALA 72 62 GLY 73 63 LYS 74 64 TYR 75 65 PHE 76 66 LEU 77 67 TRP 78 68 VAL 79 69 VAL 80 70 LYS 81 71 PHE 82 72 ASN 83 73 SER 84 74 LEU 85 75 ASN 86 76 GLU 87 77 LEU 88 78 VAL 89 79 ASP 90 80 TYR 91 81 HIS 92 82 ARG 93 83 SER 94 84 THR 95 85 SER 96 86 VAL 97 87 SER 98 88 ARG 99 89 ASN 100 90 GLN 101 91 GLN 102 92 ILE 103 93 PHE 104 94 LEU 105 95 ARG 106 96 ASP 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 $SH2-Grb2 Human 9606 Eukaryota Metazoa Homo sapiens 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 $SH2-Grb2 'recombinant technology' . Escherichia coli . 'pET 33' 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 $SH2-Grb2 350 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' PMSF 1 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % '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_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . https://www.ccpn.ac.uk/ stop_ loop_ _Task 'chemical shift assignment' stop_ _Details Academic save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version '3.5 pl7' 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 IIIHD' _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance IIIHD' _Field_strength 900 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance IIIHD' _Field_strength 700 _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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 0.2 . M pH 7 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 external indirect . . . 0.251449530 water H 1 protons ppm 4.7 external direct . . . 1.000 DSS N 15 'methyl protons' ppm 0.000 external 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 HNCO' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'SH2 domain' _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 -9 1 MET H H 8.446 0.009 1 2 -9 1 MET HE H 2.061 0.000 1 3 -9 1 MET CE C 16.917 0.000 1 4 -9 1 MET N N 117.752 0.037 1 5 -8 2 GLY HA2 H 3.747 0.000 1 6 -8 2 GLY HA3 H 3.747 0.000 1 7 -8 2 GLY CA C 43.867 0.000 1 8 -6 4 SER HA H 3.956 0.000 1 9 -6 4 SER HB2 H 3.534 0.000 1 10 -6 4 SER HB3 H 3.534 0.000 1 11 -6 4 SER CA C 56.929 0.000 1 12 -6 4 SER CB C 63.424 0.000 1 13 1 11 MET HA H 4.393 0.049 1 14 1 11 MET HB2 H 1.865 0.024 2 15 1 11 MET HB3 H 1.789 0.000 2 16 1 11 MET HG2 H 2.285 0.005 2 17 1 11 MET HG3 H 2.329 0.000 2 18 1 11 MET C C 175.645 0.000 1 19 1 11 MET CA C 55.382 0.064 1 20 1 11 MET CB C 32.919 0.006 1 21 1 11 MET CG C 31.916 0.000 1 22 1 11 MET CE C 17.147 0.074 1 23 2 12 LYS H H 8.104 0.009 1 24 2 12 LYS CA C 54.651 0.000 1 25 2 12 LYS CB C 32.411 0.000 1 26 2 12 LYS N N 123.749 0.012 1 27 3 13 PRO HA H 4.195 0.044 1 28 3 13 PRO HB2 H 2.004 0.052 2 29 3 13 PRO HB3 H 1.623 0.045 2 30 3 13 PRO HG2 H 1.814 0.000 2 31 3 13 PRO HG3 H 1.780 0.000 2 32 3 13 PRO HD2 H 3.603 0.013 2 33 3 13 PRO HD3 H 3.414 0.000 2 34 3 13 PRO CA C 63.004 0.125 1 35 3 13 PRO CB C 31.718 0.088 1 36 3 13 PRO CG C 27.524 0.175 1 37 3 13 PRO CD C 50.772 0.133 1 38 4 14 HIS H H 7.863 0.005 1 39 4 14 HIS HA H 4.324 0.000 1 40 4 14 HIS HB2 H 1.717 0.000 2 41 4 14 HIS HB3 H 1.556 0.004 2 42 4 14 HIS HD2 H 6.676 0.009 1 43 4 14 HIS HE1 H 7.308 0.008 1 44 4 14 HIS C C 176.139 0.000 1 45 4 14 HIS CA C 53.870 0.018 1 46 4 14 HIS CB C 29.673 0.040 1 47 4 14 HIS CD2 C 120.663 0.078 1 48 4 14 HIS CE1 C 137.467 0.000 1 49 4 14 HIS N N 119.085 0.121 1 50 5 15 PRO HA H 4.751 0.029 1 51 5 15 PRO HB2 H 1.966 0.000 2 52 5 15 PRO HB3 H 1.598 0.000 2 53 5 15 PRO HG2 H 1.830 0.000 2 54 5 15 PRO HG3 H 1.784 0.000 2 55 5 15 PRO HD2 H 3.509 0.000 2 56 5 15 PRO HD3 H 3.455 0.000 2 57 5 15 PRO CA C 62.925 0.000 1 58 5 15 PRO CB C 31.831 0.038 1 59 5 15 PRO CG C 27.620 0.007 1 60 5 15 PRO CD C 50.317 0.000 1 61 6 16 TRP H H 6.337 0.004 1 62 6 16 TRP HD1 H 7.551 0.005 1 63 6 16 TRP HE1 H 10.646 0.011 1 64 6 16 TRP HZ2 H 7.134 0.011 1 65 6 16 TRP HH2 H 6.454 0.004 1 66 6 16 TRP CD1 C 129.153 0.068 1 67 6 16 TRP CZ2 C 114.324 0.015 1 68 6 16 TRP CH2 C 123.081 0.035 1 69 6 16 TRP N N 111.007 0.014 1 70 6 16 TRP NE1 N 131.490 0.039 1 71 7 17 PHE HA H 5.258 0.015 1 72 7 17 PHE HB2 H 2.741 0.007 2 73 7 17 PHE HB3 H 2.450 0.005 2 74 7 17 PHE HD1 H 7.295 0.004 1 75 7 17 PHE HD2 H 7.295 0.004 1 76 7 17 PHE HE1 H 7.061 0.003 1 77 7 17 PHE HE2 H 7.061 0.003 1 78 7 17 PHE C C 175.024 0.000 1 79 7 17 PHE CA C 58.127 0.058 1 80 7 17 PHE CB C 38.970 0.089 1 81 7 17 PHE CD1 C 130.625 0.000 1 82 7 17 PHE CD2 C 130.625 0.000 1 83 7 17 PHE CE1 C 130.495 0.012 1 84 7 17 PHE CE2 C 130.495 0.012 1 85 8 18 PHE H H 8.546 0.037 1 86 8 18 PHE HA H 4.125 0.016 1 87 8 18 PHE HB2 H 2.540 0.005 2 88 8 18 PHE HB3 H 2.487 0.001 2 89 8 18 PHE HD1 H 6.871 0.007 1 90 8 18 PHE HD2 H 6.871 0.007 1 91 8 18 PHE CA C 58.189 0.000 1 92 8 18 PHE CB C 40.506 0.058 1 93 8 18 PHE CD1 C 132.416 0.137 1 94 8 18 PHE CD2 C 132.416 0.137 1 95 8 18 PHE N N 127.011 0.091 1 96 9 19 GLY H H 5.598 0.033 1 97 9 19 GLY HA2 H 3.792 0.021 2 98 9 19 GLY HA3 H 3.574 0.000 2 99 9 19 GLY C C 174.372 0.000 1 100 9 19 GLY CA C 46.771 0.111 1 101 9 19 GLY N N 104.135 0.049 1 102 10 20 LYS H H 8.643 0.008 1 103 10 20 LYS HA H 4.726 0.030 1 104 10 20 LYS HB2 H 1.712 0.016 1 105 10 20 LYS HG2 H 1.340 0.042 2 106 10 20 LYS HG3 H 1.107 0.011 2 107 10 20 LYS HD2 H 1.665 0.037 2 108 10 20 LYS HD3 H 1.716 0.023 2 109 10 20 LYS HE2 H 2.910 0.002 2 110 10 20 LYS HE3 H 2.734 0.000 2 111 10 20 LYS C C 175.763 0.005 1 112 10 20 LYS CA C 56.168 0.056 1 113 10 20 LYS CB C 31.328 0.019 1 114 10 20 LYS CG C 24.860 0.018 1 115 10 20 LYS CD C 30.155 0.014 1 116 10 20 LYS CE C 41.963 0.007 1 117 10 20 LYS N N 126.617 0.071 1 118 11 21 ILE H H 7.327 0.019 1 119 11 21 ILE HA H 4.733 0.028 1 120 11 21 ILE HB H 1.692 0.023 1 121 11 21 ILE HG12 H 1.401 0.023 2 122 11 21 ILE HG13 H 0.960 0.016 2 123 11 21 ILE HG2 H 0.962 0.014 1 124 11 21 ILE HD1 H 0.617 0.015 1 125 11 21 ILE CA C 57.928 0.058 1 126 11 21 ILE CB C 40.256 0.081 1 127 11 21 ILE CG1 C 26.066 0.078 1 128 11 21 ILE CG2 C 18.238 0.074 1 129 11 21 ILE CD1 C 14.516 0.023 1 130 11 21 ILE N N 120.105 0.063 1 131 12 22 PRO HA H 4.463 0.005 1 132 12 22 PRO HB2 H 2.485 0.019 2 133 12 22 PRO HB3 H 1.870 0.014 2 134 12 22 PRO HG2 H 2.088 0.024 2 135 12 22 PRO HG3 H 1.909 0.030 2 136 12 22 PRO HD2 H 3.899 0.019 2 137 12 22 PRO HD3 H 3.470 0.027 2 138 12 22 PRO C C 177.252 0.000 1 139 12 22 PRO CA C 62.413 0.029 1 140 12 22 PRO CB C 32.910 0.058 1 141 12 22 PRO CG C 27.771 0.079 1 142 12 22 PRO CD C 51.123 0.028 1 143 13 23 ARG H H 8.991 0.038 1 144 13 23 ARG HA H 3.355 0.026 1 145 13 23 ARG HB2 H 1.652 0.022 2 146 13 23 ARG HB3 H 1.630 0.037 2 147 13 23 ARG HG2 H 0.656 0.037 2 148 13 23 ARG HG3 H 1.065 0.011 2 149 13 23 ARG HD2 H 2.757 0.009 1 150 13 23 ARG HD3 H 2.757 0.009 1 151 13 23 ARG C C 178.095 0.000 1 152 13 23 ARG CA C 60.831 0.039 1 153 13 23 ARG CB C 30.411 0.029 1 154 13 23 ARG CG C 27.319 0.078 1 155 13 23 ARG CD C 43.349 0.079 1 156 13 23 ARG N N 125.026 0.048 1 157 14 24 ALA H H 8.901 0.008 1 158 14 24 ALA HA H 4.088 0.058 1 159 14 24 ALA HB H 1.361 0.026 1 160 14 24 ALA C C 180.603 0.000 1 161 14 24 ALA CA C 55.353 0.034 1 162 14 24 ALA CB C 18.450 0.061 1 163 14 24 ALA N N 117.959 0.067 1 164 15 25 LYS H H 6.842 0.009 1 165 15 25 LYS HA H 4.194 0.020 1 166 15 25 LYS HB2 H 1.875 0.027 2 167 15 25 LYS HB3 H 1.885 0.029 1 168 15 25 LYS HG2 H 1.418 0.018 1 169 15 25 LYS HG3 H 1.415 0.018 1 170 15 25 LYS HD2 H 1.642 0.016 1 171 15 25 LYS HD3 H 1.642 0.016 1 172 15 25 LYS HE2 H 2.899 0.010 2 173 15 25 LYS HE3 H 3.121 0.004 2 174 15 25 LYS C C 178.211 0.000 1 175 15 25 LYS CA C 57.299 0.077 1 176 15 25 LYS CB C 31.550 0.082 1 177 15 25 LYS CG C 24.485 0.041 1 178 15 25 LYS CD C 28.056 0.014 1 179 15 25 LYS CE C 41.875 0.048 1 180 15 25 LYS N N 117.672 0.039 1 181 16 26 ALA H H 7.787 0.013 1 182 16 26 ALA HA H 3.853 0.047 1 183 16 26 ALA HB H 1.388 0.043 1 184 16 26 ALA C C 179.016 0.000 1 185 16 26 ALA CA C 55.154 0.071 1 186 16 26 ALA CB C 18.310 0.026 1 187 16 26 ALA N N 121.847 0.093 1 188 17 27 GLU H H 8.110 0.009 1 189 17 27 GLU HA H 3.780 0.036 1 190 17 27 GLU HB2 H 2.076 0.039 2 191 17 27 GLU HB3 H 2.080 0.033 2 192 17 27 GLU HG2 H 2.654 0.036 2 193 17 27 GLU HG3 H 2.072 0.025 2 194 17 27 GLU C C 178.500 0.000 1 195 17 27 GLU CA C 60.431 0.049 1 196 17 27 GLU CB C 28.533 0.103 1 197 17 27 GLU CG C 37.495 0.128 1 198 17 27 GLU N N 114.821 0.091 1 199 18 28 GLU H H 7.815 0.015 1 200 18 28 GLU HA H 3.918 0.029 1 201 18 28 GLU HB2 H 2.146 0.027 1 202 18 28 GLU HB3 H 2.083 0.039 1 203 18 28 GLU HG2 H 2.315 0.006 2 204 18 28 GLU HG3 H 2.066 0.034 2 205 18 28 GLU C C 179.289 0.000 1 206 18 28 GLU CA C 59.732 0.029 1 207 18 28 GLU CB C 29.974 0.064 1 208 18 28 GLU CG C 36.113 0.073 1 209 18 28 GLU N N 121.311 0.032 1 210 19 29 MET H H 8.102 0.011 1 211 19 29 MET HA H 3.945 0.037 1 212 19 29 MET HB2 H 1.881 0.035 1 213 19 29 MET HB3 H 1.880 0.031 1 214 19 29 MET HG2 H 2.502 0.003 2 215 19 29 MET HG3 H 2.321 0.002 2 216 19 29 MET HE H 1.576 0.003 1 217 19 29 MET C C 179.625 0.000 1 218 19 29 MET CA C 59.109 0.046 1 219 19 29 MET CB C 33.237 0.102 1 220 19 29 MET CG C 31.844 0.102 1 221 19 29 MET CE C 16.864 0.055 1 222 19 29 MET N N 117.119 0.045 1 223 20 30 LEU H H 7.989 0.008 1 224 20 30 LEU HA H 3.973 0.014 1 225 20 30 LEU HB2 H 1.709 0.042 2 226 20 30 LEU HB3 H 1.069 0.018 2 227 20 30 LEU HG H 1.592 0.040 1 228 20 30 LEU HD1 H 0.570 0.029 2 229 20 30 LEU HD2 H 0.527 0.032 2 230 20 30 LEU CA C 57.101 0.063 1 231 20 30 LEU CB C 42.382 0.049 1 232 20 30 LEU CG C 27.244 0.023 1 233 20 30 LEU CD1 C 27.331 0.072 2 234 20 30 LEU CD2 C 22.299 0.024 2 235 20 30 LEU N N 118.033 0.059 1 236 21 31 SER HA H 3.954 0.000 1 237 21 31 SER HB2 H 3.940 0.045 1 238 21 31 SER HB3 H 3.937 0.043 1 239 21 31 SER C C 175.217 0.004 1 240 21 31 SER CA C 61.472 0.100 1 241 21 31 SER CB C 62.907 0.125 1 242 22 32 LYS H H 6.904 0.015 1 243 22 32 LYS HA H 4.220 0.008 1 244 22 32 LYS HB2 H 1.913 0.012 2 245 22 32 LYS HB3 H 1.705 0.018 2 246 22 32 LYS HG2 H 1.492 0.006 1 247 22 32 LYS HG3 H 1.492 0.006 1 248 22 32 LYS HD2 H 1.631 0.029 1 249 22 32 LYS HD3 H 1.631 0.029 1 250 22 32 LYS HE2 H 2.901 0.005 1 251 22 32 LYS HE3 H 2.901 0.005 1 252 22 32 LYS C C 177.364 0.000 1 253 22 32 LYS CA C 56.460 0.064 1 254 22 32 LYS CB C 33.069 0.116 1 255 22 32 LYS CG C 24.921 0.022 1 256 22 32 LYS CD C 28.982 0.013 1 257 22 32 LYS CE C 42.237 0.003 1 258 22 32 LYS N N 117.498 0.031 1 259 23 33 GLN H H 7.467 0.011 1 260 23 33 GLN HA H 4.233 0.000 1 261 23 33 GLN HB2 H 2.030 0.000 2 262 23 33 GLN HB3 H 1.930 0.000 2 263 23 33 GLN HG2 H 2.479 0.000 2 264 23 33 GLN HG3 H 2.342 0.010 2 265 23 33 GLN HE21 H 7.353 0.000 1 266 23 33 GLN HE22 H 6.948 0.000 1 267 23 33 GLN CA C 55.754 0.013 1 268 23 33 GLN CB C 28.396 0.111 1 269 23 33 GLN CG C 33.884 0.000 1 270 23 33 GLN N N 118.436 0.045 1 271 23 33 GLN NE2 N 112.924 0.002 1 272 24 34 ARG HA H 4.236 0.000 1 273 24 34 ARG HB2 H 1.626 0.000 2 274 24 34 ARG HB3 H 1.805 0.000 2 275 24 34 ARG HG2 H 1.540 0.000 2 276 24 34 ARG HG3 H 1.445 0.000 2 277 24 34 ARG HD2 H 3.103 0.000 1 278 24 34 ARG HD3 H 3.103 0.000 1 279 24 34 ARG CA C 56.476 0.000 1 280 24 34 ARG CB C 30.592 0.012 1 281 24 34 ARG CG C 27.165 0.000 1 282 24 34 ARG CD C 42.836 0.000 1 283 25 35 HIS HE1 H 7.855 0.010 1 284 25 35 HIS C C 173.860 0.000 1 285 25 35 HIS CE1 C 137.725 0.014 1 286 26 36 ASP H H 8.537 0.018 1 287 26 36 ASP HA H 4.547 0.038 1 288 26 36 ASP HB2 H 2.767 0.033 2 289 26 36 ASP HB3 H 2.794 0.038 1 290 26 36 ASP C C 178.258 0.000 1 291 26 36 ASP CA C 55.708 0.022 1 292 26 36 ASP CB C 40.869 0.079 1 293 26 36 ASP N N 121.517 0.114 1 294 27 37 GLY H H 9.517 0.009 1 295 27 37 GLY HA2 H 4.782 0.003 2 296 27 37 GLY HA3 H 3.444 0.008 2 297 27 37 GLY C C 174.419 0.000 1 298 27 37 GLY CA C 46.076 0.038 1 299 27 37 GLY N N 111.837 0.076 1 300 28 38 ALA H H 7.293 0.011 1 301 28 38 ALA HA H 4.699 0.027 1 302 28 38 ALA HB H 1.097 0.032 1 303 28 38 ALA C C 176.440 0.000 1 304 28 38 ALA CA C 53.232 0.031 1 305 28 38 ALA CB C 18.072 0.039 1 306 28 38 ALA N N 124.300 0.173 1 307 29 39 PHE H H 8.439 0.035 1 308 29 39 PHE HA H 6.016 0.015 1 309 29 39 PHE HB2 H 3.072 0.027 2 310 29 39 PHE HB3 H 2.956 0.015 2 311 29 39 PHE HD1 H 7.531 0.030 1 312 29 39 PHE HD2 H 7.531 0.030 1 313 29 39 PHE HE1 H 6.985 0.008 1 314 29 39 PHE HE2 H 6.985 0.008 1 315 29 39 PHE HZ H 6.629 0.007 1 316 29 39 PHE C C 172.975 0.000 1 317 29 39 PHE CA C 56.400 0.078 1 318 29 39 PHE CB C 44.381 0.097 1 319 29 39 PHE CD1 C 129.296 0.036 1 320 29 39 PHE CD2 C 129.296 0.036 1 321 29 39 PHE CE1 C 132.552 0.026 1 322 29 39 PHE CE2 C 132.552 0.026 1 323 29 39 PHE CZ C 129.357 0.098 1 324 29 39 PHE N N 117.744 0.075 1 325 30 40 LEU H H 9.024 0.006 1 326 30 40 LEU HA H 4.937 0.019 1 327 30 40 LEU HB2 H 1.855 0.041 1 328 30 40 LEU HB3 H 1.866 0.040 1 329 30 40 LEU HG H 1.618 0.042 1 330 30 40 LEU HD1 H 0.681 0.040 2 331 30 40 LEU HD2 H 0.327 0.017 2 332 30 40 LEU C C 175.304 0.000 1 333 30 40 LEU CA C 54.978 0.061 1 334 30 40 LEU CB C 45.249 0.080 1 335 30 40 LEU CG C 25.519 0.113 1 336 30 40 LEU CD1 C 27.657 0.029 1 337 30 40 LEU CD2 C 27.616 0.000 1 338 30 40 LEU N N 113.943 0.096 1 339 31 41 ILE H H 9.506 0.010 1 340 31 41 ILE HA H 5.447 0.039 1 341 31 41 ILE HB H 2.200 0.011 1 342 31 41 ILE HG12 H 1.767 0.028 2 343 31 41 ILE HG13 H 1.257 0.008 2 344 31 41 ILE HG2 H 1.147 0.021 1 345 31 41 ILE HD1 H 0.632 0.037 1 346 31 41 ILE C C 173.291 0.000 1 347 31 41 ILE CA C 60.377 0.106 1 348 31 41 ILE CB C 39.771 0.079 1 349 31 41 ILE CG1 C 29.504 0.051 1 350 31 41 ILE CG2 C 18.297 0.156 1 351 31 41 ILE CD1 C 12.907 0.053 1 352 31 41 ILE N N 119.754 0.055 1 353 32 42 ARG H H 9.112 0.008 1 354 32 42 ARG HA H 5.267 0.016 1 355 32 42 ARG HB2 H 2.119 0.011 2 356 32 42 ARG HB3 H 1.268 0.000 2 357 32 42 ARG HG2 H 1.435 0.000 1 358 32 42 ARG HG3 H 1.435 0.000 1 359 32 42 ARG HD2 H 3.221 0.000 1 360 32 42 ARG HD3 H 3.221 0.000 1 361 32 42 ARG C C 173.740 0.000 1 362 32 42 ARG CA C 52.330 0.053 1 363 32 42 ARG CB C 34.023 0.117 1 364 32 42 ARG CG C 26.681 0.010 1 365 32 42 ARG CD C 43.659 0.000 1 366 32 42 ARG N N 123.287 0.051 1 367 33 43 GLU H H 8.465 0.010 1 368 33 43 GLU HA H 4.686 0.032 1 369 33 43 GLU HB2 H 1.803 0.042 1 370 33 43 GLU HB3 H 1.829 0.044 1 371 33 43 GLU HG2 H 2.425 0.000 1 372 33 43 GLU HG3 H 2.425 0.000 1 373 33 43 GLU C C 175.676 0.000 1 374 33 43 GLU CA C 55.076 0.077 1 375 33 43 GLU CB C 32.092 0.021 1 376 33 43 GLU CG C 36.421 0.075 1 377 33 43 GLU N N 123.933 0.061 1 378 34 44 SER H H 8.274 0.007 1 379 34 44 SER HA H 4.261 0.000 1 380 34 44 SER HB2 H 3.533 0.000 1 381 34 44 SER HB3 H 3.533 0.000 1 382 34 44 SER C C 175.385 0.000 1 383 34 44 SER CA C 58.242 0.050 1 384 34 44 SER CB C 63.647 0.265 1 385 34 44 SER N N 119.545 0.085 1 386 35 45 GLU H H 9.040 0.026 1 387 35 45 GLU HA H 3.983 0.027 1 388 35 45 GLU HB2 H 2.031 0.033 1 389 35 45 GLU HB3 H 2.041 0.031 1 390 35 45 GLU HG2 H 2.218 0.000 2 391 35 45 GLU HG3 H 2.047 0.000 2 392 35 45 GLU C C 177.292 0.000 1 393 35 45 GLU CA C 58.526 0.066 1 394 35 45 GLU CB C 30.689 0.125 1 395 35 45 GLU CG C 37.186 0.008 1 396 35 45 GLU N N 125.597 0.019 1 397 36 46 SER H H 8.212 0.008 1 398 36 46 SER HA H 4.353 0.027 1 399 36 46 SER HB2 H 3.733 0.024 2 400 36 46 SER HB3 H 3.801 0.008 2 401 36 46 SER C C 174.154 0.000 1 402 36 46 SER CA C 59.150 0.110 1 403 36 46 SER CB C 64.037 0.086 1 404 36 46 SER N N 113.020 0.087 1 405 37 47 ALA H H 7.490 0.013 1 406 37 47 ALA HA H 4.724 0.039 1 407 37 47 ALA HB H 1.149 0.009 1 408 37 47 ALA CA C 49.508 0.092 1 409 37 47 ALA CB C 19.555 0.065 1 410 37 47 ALA N N 126.718 0.036 1 411 38 48 PRO HA H 4.288 0.025 1 412 38 48 PRO HB2 H 1.760 0.029 2 413 38 48 PRO HB3 H 2.178 0.006 2 414 38 48 PRO HG2 H 1.955 0.019 1 415 38 48 PRO HG3 H 1.966 0.005 1 416 38 48 PRO HD2 H 3.587 0.021 2 417 38 48 PRO HD3 H 3.273 0.020 2 418 38 48 PRO C C 178.654 0.000 1 419 38 48 PRO CA C 63.739 0.051 1 420 38 48 PRO CB C 31.650 0.053 1 421 38 48 PRO CG C 27.701 0.063 1 422 38 48 PRO CD C 50.835 0.041 1 423 39 49 GLY H H 9.658 0.011 1 424 39 49 GLY HA2 H 3.294 0.039 1 425 39 49 GLY HA3 H 3.295 0.042 1 426 39 49 GLY C C 172.570 0.000 1 427 39 49 GLY CA C 45.247 0.029 1 428 39 49 GLY N N 113.779 0.094 1 429 40 50 ASP H H 7.680 0.032 1 430 40 50 ASP HA H 4.853 0.031 1 431 40 50 ASP HB2 H 2.771 0.043 1 432 40 50 ASP HB3 H 2.799 0.045 1 433 40 50 ASP C C 175.408 0.000 1 434 40 50 ASP CA C 52.927 0.020 1 435 40 50 ASP CB C 41.674 0.000 1 436 40 50 ASP N N 120.613 0.107 1 437 41 51 PHE H H 9.238 0.031 1 438 41 51 PHE HA H 5.557 0.033 1 439 41 51 PHE HB2 H 3.115 0.036 2 440 41 51 PHE HB3 H 2.515 0.030 2 441 41 51 PHE HD1 H 6.777 0.003 1 442 41 51 PHE HD2 H 6.777 0.003 1 443 41 51 PHE HE1 H 7.069 0.000 1 444 41 51 PHE HE2 H 7.069 0.000 1 445 41 51 PHE C C 175.488 0.000 1 446 41 51 PHE CA C 57.001 0.078 1 447 41 51 PHE CB C 41.926 0.117 1 448 41 51 PHE CD1 C 130.158 0.030 1 449 41 51 PHE CD2 C 130.158 0.030 1 450 41 51 PHE CE1 C 130.926 0.000 1 451 41 51 PHE CE2 C 130.926 0.000 1 452 41 51 PHE N N 120.902 0.084 1 453 42 52 SER H H 9.291 0.048 1 454 42 52 SER HA H 5.241 0.024 1 455 42 52 SER HB2 H 3.423 0.040 2 456 42 52 SER HB3 H 3.612 0.002 2 457 42 52 SER C C 171.341 0.000 1 458 42 52 SER CA C 58.314 0.042 1 459 42 52 SER CB C 66.222 0.095 1 460 42 52 SER N N 115.440 0.101 1 461 43 53 LEU H H 9.505 0.008 1 462 43 53 LEU HA H 5.222 0.029 1 463 43 53 LEU HB2 H 1.950 0.036 2 464 43 53 LEU HB3 H 1.156 0.019 2 465 43 53 LEU HG H 1.501 0.035 1 466 43 53 LEU HD1 H 0.522 0.035 2 467 43 53 LEU HD2 H 0.750 0.026 2 468 43 53 LEU C C 175.029 0.000 1 469 43 53 LEU CA C 53.848 0.077 1 470 43 53 LEU CB C 45.220 0.150 1 471 43 53 LEU CG C 27.209 0.363 1 472 43 53 LEU CD1 C 25.746 1.253 1 473 43 53 LEU CD2 C 24.521 0.009 1 474 43 53 LEU N N 128.075 0.047 1 475 44 54 SER H H 9.219 0.009 1 476 44 54 SER HA H 5.557 0.024 1 477 44 54 SER HB2 H 3.384 0.050 2 478 44 54 SER HB3 H 3.471 0.004 2 479 44 54 SER C C 172.443 0.000 1 480 44 54 SER CA C 58.702 0.050 1 481 44 54 SER CB C 65.741 0.107 1 482 44 54 SER N N 125.059 0.084 1 483 45 55 VAL H H 9.082 0.015 1 484 45 55 VAL HA H 5.200 0.021 1 485 45 55 VAL HB H 1.786 0.041 1 486 45 55 VAL HG1 H 0.788 0.010 2 487 45 55 VAL HG2 H 0.780 0.013 2 488 45 55 VAL C C 173.713 0.000 1 489 45 55 VAL CA C 59.709 0.023 1 490 45 55 VAL CB C 36.651 0.133 1 491 45 55 VAL CG1 C 20.672 0.001 2 492 45 55 VAL CG2 C 21.764 0.142 2 493 45 55 VAL N N 121.927 0.052 1 494 46 56 LYS H H 9.311 0.012 1 495 46 56 LYS HA H 4.554 0.029 1 496 46 56 LYS HB2 H 2.087 0.052 2 497 46 56 LYS HB3 H 1.508 0.000 2 498 46 56 LYS HG2 H 1.263 0.000 1 499 46 56 LYS HG3 H 1.263 0.000 1 500 46 56 LYS HD2 H 1.529 0.000 2 501 46 56 LYS HD3 H 1.393 0.000 2 502 46 56 LYS HE2 H 2.908 0.000 2 503 46 56 LYS HE3 H 2.819 0.000 2 504 46 56 LYS C C 175.296 0.000 1 505 46 56 LYS CA C 56.177 0.039 1 506 46 56 LYS CB C 34.892 0.067 1 507 46 56 LYS CG C 25.394 0.007 1 508 46 56 LYS CD C 28.958 0.036 1 509 46 56 LYS CE C 42.590 0.003 1 510 46 56 LYS N N 129.277 0.041 1 511 47 57 PHE H H 8.699 0.015 1 512 47 57 PHE HA H 4.626 0.030 1 513 47 57 PHE HB2 H 2.759 0.008 1 514 47 57 PHE HB3 H 2.758 0.008 1 515 47 57 PHE HD1 H 7.082 0.023 1 516 47 57 PHE HD2 H 7.082 0.023 1 517 47 57 PHE HE1 H 7.330 0.005 1 518 47 57 PHE HE2 H 7.330 0.005 1 519 47 57 PHE C C 175.091 0.000 1 520 47 57 PHE CA C 59.352 0.026 1 521 47 57 PHE CB C 41.309 0.150 1 522 47 57 PHE CD1 C 131.207 0.166 1 523 47 57 PHE CD2 C 131.207 0.166 1 524 47 57 PHE CE1 C 129.582 0.019 1 525 47 57 PHE CE2 C 129.582 0.019 1 526 47 57 PHE N N 128.804 0.049 1 527 48 58 GLY H H 9.254 0.011 1 528 48 58 GLY HA2 H 3.679 0.021 2 529 48 58 GLY HA3 H 3.465 0.007 2 530 48 58 GLY CA C 46.690 0.057 1 531 48 58 GLY N N 120.909 0.074 1 532 49 59 ASN HA H 4.699 0.030 1 533 49 59 ASN HB2 H 2.612 0.037 1 534 49 59 ASN HB3 H 2.625 0.044 1 535 49 59 ASN C C 174.131 0.000 1 536 49 59 ASN CA C 53.244 0.014 1 537 49 59 ASN CB C 38.866 0.129 1 538 50 60 ASP H H 7.725 0.007 1 539 50 60 ASP HA H 4.931 0.025 1 540 50 60 ASP HB2 H 2.615 0.042 1 541 50 60 ASP HB3 H 2.699 0.068 1 542 50 60 ASP C C 174.217 0.000 1 543 50 60 ASP CA C 53.131 0.043 1 544 50 60 ASP CB C 44.885 0.094 1 545 50 60 ASP N N 118.674 0.079 1 546 51 61 VAL H H 8.288 0.005 1 547 51 61 VAL HA H 4.484 0.030 1 548 51 61 VAL HB H 1.689 0.037 1 549 51 61 VAL HG1 H 0.772 0.036 2 550 51 61 VAL HG2 H 0.314 0.031 2 551 51 61 VAL C C 174.759 0.000 1 552 51 61 VAL CA C 61.578 0.037 1 553 51 61 VAL CB C 33.740 0.033 1 554 51 61 VAL CG1 C 22.232 0.022 2 555 51 61 VAL CG2 C 22.270 0.000 2 556 51 61 VAL N N 120.104 0.072 1 557 52 62 GLN H H 8.839 0.007 1 558 52 62 GLN HA H 4.273 0.038 1 559 52 62 GLN HB2 H 1.485 0.045 1 560 52 62 GLN HB3 H 1.765 0.001 1 561 52 62 GLN HG2 H 2.118 0.004 1 562 52 62 GLN HG3 H 2.118 0.004 1 563 52 62 GLN HE21 H 6.719 0.000 1 564 52 62 GLN HE22 H 7.495 0.004 1 565 52 62 GLN C C 173.667 0.015 1 566 52 62 GLN CA C 54.298 0.076 1 567 52 62 GLN CB C 31.968 0.020 1 568 52 62 GLN CG C 34.097 0.074 1 569 52 62 GLN N N 125.355 0.106 1 570 52 62 GLN NE2 N 110.329 0.022 1 571 53 63 HIS H H 8.065 0.006 1 572 53 63 HIS HA H 5.417 0.026 1 573 53 63 HIS HB2 H 2.620 0.040 1 574 53 63 HIS HB3 H 3.292 0.000 1 575 53 63 HIS HD2 H 6.949 0.002 1 576 53 63 HIS HE1 H 7.118 0.004 1 577 53 63 HIS C C 175.054 0.000 1 578 53 63 HIS CA C 54.536 0.062 1 579 53 63 HIS CB C 32.278 0.177 1 580 53 63 HIS CD2 C 119.465 0.012 1 581 53 63 HIS CE1 C 136.620 0.052 1 582 53 63 HIS N N 115.636 0.045 1 583 54 64 PHE H H 9.779 0.007 1 584 54 64 PHE HA H 4.748 0.020 1 585 54 64 PHE HB2 H 2.992 0.030 2 586 54 64 PHE HB3 H 2.715 0.031 2 587 54 64 PHE HD1 H 7.137 0.033 1 588 54 64 PHE HD2 H 7.137 0.033 1 589 54 64 PHE HE1 H 6.947 0.030 1 590 54 64 PHE HE2 H 6.947 0.030 1 591 54 64 PHE HZ H 7.128 0.008 1 592 54 64 PHE C C 174.958 0.000 1 593 54 64 PHE CA C 56.540 0.041 1 594 54 64 PHE CB C 41.822 0.044 1 595 54 64 PHE CD1 C 131.184 0.174 1 596 54 64 PHE CD2 C 131.184 0.174 1 597 54 64 PHE CE1 C 130.182 0.024 1 598 54 64 PHE CE2 C 130.182 0.024 1 599 54 64 PHE CZ C 129.821 0.014 1 600 54 64 PHE N N 122.856 0.057 1 601 55 65 LYS H H 8.716 0.006 1 602 55 65 LYS HA H 4.346 0.035 1 603 55 65 LYS HB2 H 1.728 0.039 2 604 55 65 LYS HB3 H 1.475 0.000 2 605 55 65 LYS HG2 H 1.252 0.000 1 606 55 65 LYS HG3 H 1.252 0.000 1 607 55 65 LYS HD2 H 1.474 0.000 2 608 55 65 LYS HD3 H 1.258 0.000 2 609 55 65 LYS HE2 H 2.903 0.000 1 610 55 65 LYS HE3 H 2.903 0.000 1 611 55 65 LYS C C 175.368 0.000 1 612 55 65 LYS CA C 57.157 0.007 1 613 55 65 LYS CB C 32.847 0.155 1 614 55 65 LYS CG C 24.818 0.017 1 615 55 65 LYS CD C 28.897 0.064 1 616 55 65 LYS CE C 41.802 0.003 1 617 55 65 LYS N N 125.051 0.089 1 618 56 66 VAL H H 8.244 0.007 1 619 56 66 VAL HA H 3.969 0.036 1 620 56 66 VAL HB H 2.235 0.030 1 621 56 66 VAL HG1 H 1.030 0.043 2 622 56 66 VAL HG2 H 0.711 0.033 2 623 56 66 VAL C C 175.200 0.000 1 624 56 66 VAL CA C 62.983 0.172 1 625 56 66 VAL CB C 30.939 0.074 1 626 56 66 VAL CG1 C 22.718 0.023 2 627 56 66 VAL CG2 C 20.394 0.022 2 628 56 66 VAL N N 124.328 0.049 1 629 57 67 LEU H H 8.492 0.006 1 630 57 67 LEU HA H 4.324 0.042 1 631 57 67 LEU HB2 H 0.699 0.037 2 632 57 67 LEU HB3 H 0.069 0.005 2 633 57 67 LEU HG H 1.436 0.055 1 634 57 67 LEU HD1 H 0.687 0.018 2 635 57 67 LEU HD2 H 0.691 0.017 2 636 57 67 LEU C C 175.074 0.043 1 637 57 67 LEU CA C 54.232 0.065 1 638 57 67 LEU CB C 41.845 0.132 1 639 57 67 LEU CG C 27.469 0.020 1 640 57 67 LEU CD1 C 25.975 0.019 2 641 57 67 LEU CD2 C 23.194 0.181 2 642 57 67 LEU N N 131.707 0.070 1 643 58 68 ARG H H 7.846 0.006 1 644 58 68 ARG HA H 5.628 0.030 1 645 58 68 ARG HB2 H 1.764 0.056 2 646 58 68 ARG HB3 H 1.518 0.000 2 647 58 68 ARG HG2 H 1.316 0.000 2 648 58 68 ARG HG3 H 1.445 0.000 2 649 58 68 ARG HD2 H 2.809 0.000 2 650 58 68 ARG HD3 H 2.998 0.000 2 651 58 68 ARG C C 177.739 0.000 1 652 58 68 ARG CA C 52.772 0.063 1 653 58 68 ARG CB C 33.129 0.049 1 654 58 68 ARG CG C 26.652 0.052 1 655 58 68 ARG CD C 42.839 0.006 1 656 58 68 ARG N N 115.544 0.059 1 657 59 69 ASP H H 8.057 0.015 1 658 59 69 ASP HA H 4.962 0.005 1 659 59 69 ASP HB2 H 3.225 0.007 2 660 59 69 ASP HB3 H 2.416 0.016 2 661 59 69 ASP CA C 51.705 0.007 1 662 59 69 ASP CB C 42.177 0.138 1 663 59 69 ASP N N 121.906 0.070 1 664 60 70 GLY HA2 H 3.912 0.027 2 665 60 70 GLY HA3 H 3.818 0.044 2 666 60 70 GLY C C 174.579 0.013 1 667 60 70 GLY CA C 46.667 0.046 1 668 61 71 ALA H H 7.870 0.008 1 669 61 71 ALA HA H 4.503 0.037 1 670 61 71 ALA HB H 1.398 0.047 1 671 61 71 ALA C C 177.538 0.019 1 672 61 71 ALA CA C 51.375 0.040 1 673 61 71 ALA CB C 19.368 0.090 1 674 61 71 ALA N N 122.446 0.065 1 675 62 72 GLY H H 8.039 0.007 1 676 62 72 GLY HA2 H 4.152 0.039 1 677 62 72 GLY HA3 H 3.555 0.054 1 678 62 72 GLY C C 175.653 0.000 1 679 62 72 GLY CA C 45.377 0.070 1 680 62 72 GLY N N 107.646 0.053 1 681 63 73 LYS H H 8.590 0.009 1 682 63 73 LYS HA H 4.437 0.032 1 683 63 73 LYS HB2 H 1.675 0.030 1 684 63 73 LYS HB3 H 1.675 0.030 1 685 63 73 LYS HG2 H 1.317 0.037 1 686 63 73 LYS HG3 H 1.316 0.035 1 687 63 73 LYS HD2 H 1.541 0.008 1 688 63 73 LYS HD3 H 1.541 0.008 1 689 63 73 LYS HE2 H 2.829 0.014 1 690 63 73 LYS HE3 H 2.829 0.014 1 691 63 73 LYS C C 175.621 0.000 1 692 63 73 LYS CA C 55.993 0.036 1 693 63 73 LYS CB C 32.554 0.086 1 694 63 73 LYS CG C 25.945 0.051 1 695 63 73 LYS CD C 29.034 0.062 1 696 63 73 LYS CE C 42.627 0.047 1 697 63 73 LYS N N 121.693 0.045 1 698 64 74 TYR H H 8.881 0.012 1 699 64 74 TYR HA H 4.448 0.000 1 700 64 74 TYR HB2 H 2.822 0.000 2 701 64 74 TYR HB3 H 2.655 0.002 2 702 64 74 TYR HD1 H 7.064 0.006 1 703 64 74 TYR HD2 H 7.064 0.006 1 704 64 74 TYR HE1 H 6.777 0.001 1 705 64 74 TYR HE2 H 6.777 0.001 1 706 64 74 TYR C C 176.845 0.000 1 707 64 74 TYR CA C 56.858 0.029 1 708 64 74 TYR CB C 41.936 0.100 1 709 64 74 TYR CD1 C 131.611 0.008 1 710 64 74 TYR CD2 C 131.611 0.008 1 711 64 74 TYR CE1 C 117.419 0.000 1 712 64 74 TYR CE2 C 117.419 0.000 1 713 64 74 TYR N N 118.013 0.052 1 714 65 75 PHE H H 9.185 0.026 1 715 65 75 PHE HA H 5.028 0.009 1 716 65 75 PHE HB2 H 3.371 0.022 2 717 65 75 PHE HB3 H 2.669 0.032 2 718 65 75 PHE HD1 H 6.684 0.010 1 719 65 75 PHE HD2 H 6.684 0.010 1 720 65 75 PHE HE1 H 6.969 0.008 1 721 65 75 PHE HE2 H 6.969 0.008 1 722 65 75 PHE HZ H 6.750 0.000 1 723 65 75 PHE CA C 57.534 0.096 1 724 65 75 PHE CB C 42.008 0.098 1 725 65 75 PHE CD1 C 131.597 0.216 1 726 65 75 PHE CD2 C 131.597 0.216 1 727 65 75 PHE CE1 C 130.014 0.002 1 728 65 75 PHE CE2 C 130.014 0.002 1 729 65 75 PHE CZ C 128.711 0.000 1 730 65 75 PHE N N 116.548 0.053 1 731 66 76 LEU HA H 4.688 0.000 1 732 66 76 LEU HB2 H 1.686 0.000 2 733 66 76 LEU HB3 H 1.202 0.000 2 734 66 76 LEU HG H 1.665 0.000 1 735 66 76 LEU HD1 H 0.271 0.005 2 736 66 76 LEU HD2 H 0.687 0.007 2 737 66 76 LEU C C 184.180 0.000 1 738 66 76 LEU CA C 56.214 0.000 1 739 66 76 LEU CB C 44.153 0.031 1 740 66 76 LEU CG C 27.388 0.000 1 741 66 76 LEU CD1 C 25.750 0.012 2 742 66 76 LEU CD2 C 24.453 0.006 2 743 67 77 TRP HA H 5.069 0.022 1 744 67 77 TRP HB2 H 3.455 0.011 2 745 67 77 TRP HB3 H 3.342 0.010 2 746 67 77 TRP HD1 H 7.203 0.009 1 747 67 77 TRP HE1 H 10.127 0.006 1 748 67 77 TRP HZ2 H 7.473 0.004 1 749 67 77 TRP HZ3 H 7.483 0.006 1 750 67 77 TRP HH2 H 7.232 0.003 1 751 67 77 TRP C C 174.411 0.000 1 752 67 77 TRP CA C 57.845 0.149 1 753 67 77 TRP CB C 29.977 0.087 1 754 67 77 TRP CD1 C 126.189 0.020 1 755 67 77 TRP CZ2 C 114.002 0.060 1 756 67 77 TRP CZ3 C 124.116 0.113 1 757 67 77 TRP CH2 C 123.956 0.014 1 758 67 77 TRP NE1 N 129.202 0.079 1 759 68 78 VAL H H 8.395 0.007 1 760 68 78 VAL N N 119.454 0.052 1 761 69 79 VAL HA H 3.418 0.003 1 762 69 79 VAL HB H 1.452 0.000 1 763 69 79 VAL HG1 H 0.105 0.002 2 764 69 79 VAL HG2 H 0.764 0.002 2 765 69 79 VAL C C 174.036 0.000 1 766 69 79 VAL CA C 63.876 0.076 1 767 69 79 VAL CB C 32.087 0.041 1 768 69 79 VAL CG1 C 22.105 0.125 2 769 69 79 VAL CG2 C 21.667 0.000 2 770 70 80 LYS H H 7.538 0.006 1 771 70 80 LYS HA H 4.709 0.025 1 772 70 80 LYS HB2 H 1.403 0.024 2 773 70 80 LYS HB3 H 1.331 0.060 2 774 70 80 LYS HG2 H 1.129 0.018 2 775 70 80 LYS HG3 H 0.635 0.003 2 776 70 80 LYS HD2 H 1.655 0.021 2 777 70 80 LYS HD3 H 1.772 0.053 2 778 70 80 LYS HE2 H 2.859 0.034 2 779 70 80 LYS HE3 H 2.917 0.033 2 780 70 80 LYS C C 176.112 0.047 1 781 70 80 LYS CA C 54.507 0.014 1 782 70 80 LYS CB C 35.664 0.143 1 783 70 80 LYS CG C 25.025 0.075 1 784 70 80 LYS CD C 29.290 0.009 1 785 70 80 LYS CE C 41.617 0.003 1 786 70 80 LYS N N 122.001 0.011 1 787 71 81 PHE H H 9.173 0.030 1 788 71 81 PHE HA H 4.877 0.050 1 789 71 81 PHE HB2 H 2.699 0.046 2 790 71 81 PHE HB3 H 3.385 0.002 2 791 71 81 PHE HD1 H 7.138 0.000 1 792 71 81 PHE HD2 H 7.138 0.000 1 793 71 81 PHE C C 176.077 0.000 1 794 71 81 PHE CA C 56.807 0.075 1 795 71 81 PHE CB C 44.001 0.113 1 796 71 81 PHE CD1 C 130.815 0.000 1 797 71 81 PHE CD2 C 130.815 0.000 1 798 71 81 PHE N N 117.422 0.082 1 799 72 82 ASN H H 9.418 0.008 1 800 72 82 ASN HA H 4.833 0.031 1 801 72 82 ASN HB2 H 3.044 0.033 1 802 72 82 ASN HB3 H 3.044 0.033 1 803 72 82 ASN C C 175.212 0.000 1 804 72 82 ASN CA C 54.853 0.084 1 805 72 82 ASN CB C 39.396 0.108 1 806 72 82 ASN N N 118.371 0.106 1 807 73 83 SER H H 7.557 0.009 1 808 73 83 SER HA H 4.763 0.000 1 809 73 83 SER HB2 H 4.139 0.000 2 810 73 83 SER HB3 H 3.944 0.000 2 811 73 83 SER C C 173.887 0.017 1 812 73 83 SER CA C 56.904 0.125 1 813 73 83 SER CB C 67.012 0.185 1 814 73 83 SER N N 109.639 0.067 1 815 74 84 LEU H H 8.655 0.011 1 816 74 84 LEU HA H 3.538 0.023 1 817 74 84 LEU HB2 H 1.491 0.011 2 818 74 84 LEU HB3 H 1.026 0.011 2 819 74 84 LEU HG H 0.770 0.024 1 820 74 84 LEU HD1 H 0.219 0.019 2 821 74 84 LEU HD2 H 0.047 0.018 2 822 74 84 LEU C C 177.985 0.000 1 823 74 84 LEU CA C 57.044 0.053 1 824 74 84 LEU CB C 41.963 0.140 1 825 74 84 LEU CG C 26.274 0.057 1 826 74 84 LEU CD1 C 23.209 0.104 2 827 74 84 LEU CD2 C 24.906 0.000 2 828 74 84 LEU N N 120.798 0.036 1 829 75 85 ASN H H 8.341 0.005 1 830 75 85 ASN HA H 4.198 0.021 1 831 75 85 ASN HB2 H 2.709 0.046 1 832 75 85 ASN HB3 H 2.707 0.043 1 833 75 85 ASN C C 176.863 0.040 1 834 75 85 ASN CA C 57.113 0.097 1 835 75 85 ASN CB C 38.226 0.019 1 836 75 85 ASN N N 115.111 0.031 1 837 76 86 GLU H H 7.520 0.008 1 838 76 86 GLU HA H 3.935 0.029 1 839 76 86 GLU HB2 H 2.281 0.029 2 840 76 86 GLU HB3 H 2.101 0.045 2 841 76 86 GLU HG2 H 2.262 0.028 2 842 76 86 GLU HG3 H 2.084 0.048 2 843 76 86 GLU C C 177.872 0.000 1 844 76 86 GLU CA C 59.150 0.081 1 845 76 86 GLU CB C 31.427 0.175 1 846 76 86 GLU CG C 37.428 0.124 1 847 76 86 GLU N N 118.013 0.051 1 848 77 87 LEU H H 6.727 0.041 1 849 77 87 LEU HA H 2.151 0.000 1 850 77 87 LEU HB2 H 1.642 0.006 2 851 77 87 LEU HB3 H 1.134 0.005 2 852 77 87 LEU HG H 1.399 0.015 1 853 77 87 LEU HD1 H 0.482 0.002 2 854 77 87 LEU HD2 H 0.841 0.019 2 855 77 87 LEU CA C 58.510 0.080 1 856 77 87 LEU CB C 42.342 0.021 1 857 77 87 LEU CG C 28.483 0.000 1 858 77 87 LEU CD1 C 24.109 0.014 2 859 77 87 LEU CD2 C 28.298 0.070 2 860 77 87 LEU N N 122.850 0.103 1 861 78 88 VAL HA H 2.714 0.021 1 862 78 88 VAL HB H 1.377 0.041 1 863 78 88 VAL HG1 H -0.400 0.013 2 864 78 88 VAL HG2 H 0.050 0.019 2 865 78 88 VAL CA C 66.307 0.028 1 866 78 88 VAL CB C 31.538 0.049 1 867 78 88 VAL CG1 C 22.460 0.014 2 868 78 88 VAL CG2 C 20.924 0.025 2 869 79 89 ASP HA H 4.160 0.028 1 870 79 89 ASP HB2 H 2.564 0.036 1 871 79 89 ASP HB3 H 2.574 0.034 1 872 79 89 ASP C C 180.042 0.000 1 873 79 89 ASP CA C 58.045 0.034 1 874 79 89 ASP CB C 40.403 0.061 1 875 80 90 TYR H H 7.788 0.010 1 876 80 90 TYR HA H 3.978 0.005 1 877 80 90 TYR HB2 H 2.886 0.009 2 878 80 90 TYR HB3 H 2.460 0.001 2 879 80 90 TYR HD1 H 7.273 0.000 1 880 80 90 TYR HD2 H 7.273 0.000 1 881 80 90 TYR HE1 H 6.805 0.000 1 882 80 90 TYR HE2 H 6.805 0.000 1 883 80 90 TYR CA C 61.604 0.015 1 884 80 90 TYR CB C 39.913 0.014 1 885 80 90 TYR CD1 C 130.990 0.000 1 886 80 90 TYR CD2 C 130.990 0.000 1 887 80 90 TYR CE1 C 117.038 0.000 1 888 80 90 TYR CE2 C 117.038 0.000 1 889 80 90 TYR N N 120.990 0.019 1 890 81 91 HIS HE1 H 7.683 0.000 1 891 81 91 HIS C C 173.775 0.000 1 892 81 91 HIS CA C 58.017 0.000 1 893 81 91 HIS CB C 30.395 0.000 1 894 81 91 HIS CE1 C 137.753 0.000 1 895 82 92 ARG H H 7.238 0.006 1 896 82 92 ARG HA H 3.965 0.012 1 897 82 92 ARG HB2 H 3.466 0.040 1 898 82 92 ARG HB3 H 3.466 0.040 1 899 82 92 ARG HG2 H 1.544 0.000 2 900 82 92 ARG HG3 H 1.466 0.000 2 901 82 92 ARG HD2 H 3.101 0.000 1 902 82 92 ARG HD3 H 3.101 0.000 1 903 82 92 ARG C C 178.469 0.000 1 904 82 92 ARG CA C 58.249 0.038 1 905 82 92 ARG CB C 30.538 0.006 1 906 82 92 ARG CG C 27.628 0.005 1 907 82 92 ARG CD C 43.134 0.038 1 908 82 92 ARG N N 116.381 0.094 1 909 83 93 SER H H 7.221 0.006 1 910 83 93 SER HA H 3.794 0.044 1 911 83 93 SER HB2 H 3.557 0.036 1 912 83 93 SER HB3 H 3.563 0.040 1 913 83 93 SER C C 172.874 0.000 1 914 83 93 SER CA C 58.114 0.014 1 915 83 93 SER CB C 64.661 0.143 1 916 83 93 SER N N 107.968 0.070 1 917 84 94 THR H H 7.204 0.007 1 918 84 94 THR HA H 4.381 0.003 1 919 84 94 THR HB H 2.929 0.006 1 920 84 94 THR HG2 H 1.262 0.003 1 921 84 94 THR CA C 63.221 0.023 1 922 84 94 THR CB C 70.587 0.071 1 923 84 94 THR CG2 C 21.490 0.017 1 924 84 94 THR N N 120.266 0.055 1 925 86 96 VAL HA H 3.466 0.000 1 926 86 96 VAL HB H 1.221 0.033 1 927 86 96 VAL HG1 H 0.134 0.047 2 928 86 96 VAL HG2 H 0.184 0.008 2 929 86 96 VAL C C 172.874 0.000 1 930 86 96 VAL CA C 62.679 0.000 1 931 86 96 VAL CB C 31.906 0.000 1 932 86 96 VAL CG1 C 19.548 0.068 2 933 86 96 VAL CG2 C 21.295 0.159 2 934 87 97 SER H H 7.529 0.019 1 935 87 97 SER HA H 4.518 0.000 1 936 87 97 SER HB2 H 3.470 0.000 2 937 87 97 SER HB3 H 3.415 0.000 2 938 87 97 SER C C 174.815 0.000 1 939 87 97 SER CA C 54.388 0.001 1 940 87 97 SER CB C 64.787 0.111 1 941 87 97 SER N N 110.306 0.053 1 942 88 98 ARG HA H 3.709 0.000 1 943 88 98 ARG HB2 H 1.273 0.056 2 944 88 98 ARG HB3 H 1.390 0.004 2 945 88 98 ARG HG2 H 1.050 0.087 1 946 88 98 ARG HG3 H 1.022 0.081 1 947 88 98 ARG HD2 H 2.471 0.000 1 948 88 98 ARG HD3 H 2.471 0.000 1 949 88 98 ARG C C 176.390 0.000 1 950 88 98 ARG CA C 57.084 0.042 1 951 88 98 ARG CB C 30.233 0.062 1 952 88 98 ARG CG C 26.527 0.140 1 953 88 98 ARG CD C 42.863 0.084 1 954 89 99 ASN H H 8.055 0.017 1 955 89 99 ASN HA H 4.686 0.029 1 956 89 99 ASN HB2 H 2.716 0.041 1 957 89 99 ASN HB3 H 2.715 0.042 1 958 89 99 ASN C C 174.030 0.000 1 959 89 99 ASN CA C 53.719 0.033 1 960 89 99 ASN CB C 40.381 0.068 1 961 89 99 ASN N N 114.795 0.044 1 962 90 100 GLN H H 7.404 0.007 1 963 90 100 GLN HA H 4.372 0.000 1 964 90 100 GLN HB2 H 1.618 0.000 2 965 90 100 GLN HB3 H 1.524 0.000 2 966 90 100 GLN HG2 H 1.867 0.004 2 967 90 100 GLN HG3 H 1.782 0.000 2 968 90 100 GLN C C 173.892 0.000 1 969 90 100 GLN CA C 54.981 0.472 1 970 90 100 GLN CB C 32.066 0.062 1 971 90 100 GLN CG C 33.625 0.049 1 972 90 100 GLN N N 117.894 0.071 1 973 91 101 GLN H H 8.566 0.020 1 974 91 101 GLN HA H 3.901 0.000 1 975 91 101 GLN HB2 H 1.935 0.046 2 976 91 101 GLN HB3 H 1.839 0.000 2 977 91 101 GLN HG2 H 1.908 0.000 2 978 91 101 GLN HG3 H 1.850 0.000 2 979 91 101 GLN C C 172.713 0.000 1 980 91 101 GLN CA C 54.881 0.238 1 981 91 101 GLN CB C 28.160 0.080 1 982 91 101 GLN CG C 33.814 0.004 1 983 91 101 GLN N N 121.481 0.205 1 984 92 102 ILE H H 7.837 0.028 1 985 92 102 ILE HA H 3.649 0.019 1 986 92 102 ILE HB H 0.996 0.015 1 987 92 102 ILE HG12 H -0.673 0.006 2 988 92 102 ILE HG13 H -0.752 0.003 2 989 92 102 ILE HG2 H 0.351 0.013 1 990 92 102 ILE HD1 H 0.178 0.025 1 991 92 102 ILE C C 172.731 0.000 1 992 92 102 ILE CA C 60.800 0.051 1 993 92 102 ILE CB C 40.435 0.074 1 994 92 102 ILE CG1 C 24.887 0.068 1 995 92 102 ILE CG2 C 16.905 0.103 1 996 92 102 ILE CD1 C 13.616 0.051 1 997 92 102 ILE N N 124.368 0.033 1 998 93 103 PHE H H 8.162 0.013 1 999 93 103 PHE HA H 4.528 0.003 1 1000 93 103 PHE HB2 H 2.627 0.012 2 1001 93 103 PHE HB3 H 2.771 0.000 2 1002 93 103 PHE HD1 H 6.687 0.003 1 1003 93 103 PHE HD2 H 6.687 0.003 1 1004 93 103 PHE C C 175.371 0.000 1 1005 93 103 PHE CA C 54.568 0.081 1 1006 93 103 PHE CB C 40.879 0.142 1 1007 93 103 PHE CD1 C 131.965 0.038 1 1008 93 103 PHE CD2 C 131.965 0.038 1 1009 93 103 PHE N N 125.331 0.039 1 1010 94 104 LEU H H 8.083 0.008 1 1011 94 104 LEU HA H 4.256 0.006 1 1012 94 104 LEU HB2 H 0.855 0.000 2 1013 94 104 LEU HB3 H 0.082 0.003 2 1014 94 104 LEU HG H 1.184 0.002 1 1015 94 104 LEU HD1 H -0.052 0.004 2 1016 94 104 LEU HD2 H 0.181 0.023 2 1017 94 104 LEU C C 177.322 0.000 1 1018 94 104 LEU CA C 55.005 0.005 1 1019 94 104 LEU CB C 38.924 0.163 1 1020 94 104 LEU CG C 25.350 0.000 1 1021 94 104 LEU CD1 C 25.410 0.007 2 1022 94 104 LEU CD2 C 21.884 0.000 2 1023 94 104 LEU N N 119.352 0.013 1 1024 95 105 ARG H H 8.339 0.012 1 1025 95 105 ARG HA H 4.698 0.042 1 1026 95 105 ARG HB2 H 1.801 0.040 2 1027 95 105 ARG HB3 H 1.908 0.039 2 1028 95 105 ARG HG2 H 1.601 0.000 1 1029 95 105 ARG HG3 H 1.601 0.000 1 1030 95 105 ARG HD2 H 3.217 0.000 1 1031 95 105 ARG HD3 H 3.217 0.000 1 1032 95 105 ARG C C 174.621 0.000 1 1033 95 105 ARG CA C 54.775 0.025 1 1034 95 105 ARG CB C 33.932 0.032 1 1035 95 105 ARG CG C 26.531 0.013 1 1036 95 105 ARG CD C 43.435 0.000 1 1037 95 105 ARG N N 123.174 0.007 1 1038 96 106 ASP H H 8.310 0.027 1 1039 96 106 ASP HA H 4.451 0.000 1 1040 96 106 ASP HB2 H 2.810 0.000 2 1041 96 106 ASP HB3 H 2.639 0.000 2 1042 96 106 ASP CA C 56.504 0.025 1 1043 96 106 ASP CB C 42.039 0.008 1 1044 96 106 ASP N N 128.977 0.024 1 stop_ save_