data_25627 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the meiosis-expressed gene 1 (Meig1) ; _BMRB_accession_number 25627 _BMRB_flat_file_name bmr25627.str _Entry_type original _Submission_date 2015-05-16 _Accession_date 2015-05-16 _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 Williams David C. Jr. 2 Walavalkar Ninad M. . 3 Buchwald William A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 553 "13C chemical shifts" 410 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-19 original BMRB . stop_ _Original_release_date 2016-01-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dissecting the structural basis of MEIG1 interaction with PACRG ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26726850 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Wei . . 2 Walavalkar Ninad M. . 3 Buchwald William A. . 4 Teves Maria E. . 5 Zhang Ling . . 6 Liu Junping . . 7 Bilinovich S. . . 8 Peterson Darrell . . 9 Strauss Jerome F. III 10 Williams David C. Jr. 11 Zhang Zhibing . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 18278 _Page_last 18278 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'meiosis-expressed gene 1 (Meig1)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 11256.876 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; GSHMMATSDVKPKSISRAKK WSEEIENLYRFQQAGYRDEI EYKQVKQVAMVDRWPETGYV KKLQRRDNTFFYYNKERECE DKEVHKVKVYVY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 SER 3 -1 HIS 4 0 MET 5 1 MET 6 2 ALA 7 3 THR 8 4 SER 9 5 ASP 10 6 VAL 11 7 LYS 12 8 PRO 13 9 LYS 14 10 SER 15 11 ILE 16 12 SER 17 13 ARG 18 14 ALA 19 15 LYS 20 16 LYS 21 17 TRP 22 18 SER 23 19 GLU 24 20 GLU 25 21 ILE 26 22 GLU 27 23 ASN 28 24 LEU 29 25 TYR 30 26 ARG 31 27 PHE 32 28 GLN 33 29 GLN 34 30 ALA 35 31 GLY 36 32 TYR 37 33 ARG 38 34 ASP 39 35 GLU 40 36 ILE 41 37 GLU 42 38 TYR 43 39 LYS 44 40 GLN 45 41 VAL 46 42 LYS 47 43 GLN 48 44 VAL 49 45 ALA 50 46 MET 51 47 VAL 52 48 ASP 53 49 ARG 54 50 TRP 55 51 PRO 56 52 GLU 57 53 THR 58 54 GLY 59 55 TYR 60 56 VAL 61 57 LYS 62 58 LYS 63 59 LEU 64 60 GLN 65 61 ARG 66 62 ARG 67 63 ASP 68 64 ASN 69 65 THR 70 66 PHE 71 67 PHE 72 68 TYR 73 69 TYR 74 70 ASN 75 71 LYS 76 72 GLU 77 73 ARG 78 74 GLU 79 75 CYS 80 76 GLU 81 77 ASP 82 78 LYS 83 79 GLU 84 80 VAL 85 81 HIS 86 82 LYS 87 83 VAL 88 84 LYS 89 85 VAL 90 86 TYR 91 87 VAL 92 88 TYR 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 $entity '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 $entity 'recombinant technology' . Escherichia coli . pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling 'sodium phosphate' 10 mM . . 'natural abundance' $entity . mM 0.5 1 '[U-99% 13C; U-99% 15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . '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_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_IPAP-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP-HSQC' _Sample_label $sample_1 save_ save_2D_IPAP-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP-HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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' 40 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . 'separate tube (no insert) similar to the experimental sample tube' . 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_ _Software_label $CcpNMR stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-13C HSQC aromatic' 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 entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 -1 3 HIS HA H 4.130 0.000 1 2 -1 3 HIS HB2 H 3.087 0.000 2 3 -1 3 HIS HB3 H 2.827 0.000 2 4 -1 3 HIS CA C 54.849 0.000 1 5 -1 3 HIS CB C 31.673 0.000 1 6 0 4 MET H H 8.332 0.003 1 7 0 4 MET HA H 4.350 0.000 1 8 0 4 MET HB2 H 1.977 0.010 1 9 0 4 MET HG2 H 2.298 0.013 2 10 0 4 MET HG3 H 2.132 0.000 2 11 0 4 MET C C 175.829 0.000 1 12 0 4 MET CA C 55.134 0.000 1 13 0 4 MET CB C 32.391 0.000 1 14 0 4 MET N N 120.413 0.016 1 15 1 5 MET H H 8.287 0.003 1 16 1 5 MET HA H 4.443 0.001 1 17 1 5 MET HB2 H 1.987 0.000 1 18 1 5 MET HB3 H 1.988 0.000 1 19 1 5 MET HG2 H 2.551 0.000 1 20 1 5 MET C C 175.772 0.000 1 21 1 5 MET CA C 55.446 0.048 1 22 1 5 MET CB C 32.774 0.000 1 23 1 5 MET N N 121.120 0.023 1 24 2 6 ALA H H 8.373 0.002 1 25 2 6 ALA HA H 4.367 0.011 1 26 2 6 ALA HB H 1.391 0.000 1 27 2 6 ALA C C 177.821 0.000 1 28 2 6 ALA CA C 52.568 0.000 1 29 2 6 ALA CB C 19.237 0.000 1 30 2 6 ALA N N 125.673 0.026 1 31 3 7 THR H H 8.099 0.002 1 32 3 7 THR HA H 4.354 0.004 1 33 3 7 THR HB H 4.251 0.005 1 34 3 7 THR HG2 H 1.189 0.007 1 35 3 7 THR C C 174.577 0.000 1 36 3 7 THR CA C 61.679 0.055 1 37 3 7 THR CB C 69.864 0.028 1 38 3 7 THR CG2 C 21.622 0.132 1 39 3 7 THR N N 113.038 0.016 1 40 4 8 SER H H 8.238 0.008 1 41 4 8 SER HA H 4.440 0.006 1 42 4 8 SER HB2 H 3.831 0.014 2 43 4 8 SER HB3 H 3.846 0.005 2 44 4 8 SER C C 173.887 0.000 1 45 4 8 SER CA C 58.314 0.027 1 46 4 8 SER CB C 63.951 0.053 1 47 4 8 SER N N 117.235 0.040 1 48 5 9 ASP H H 8.321 0.002 1 49 5 9 ASP HA H 4.583 0.003 1 50 5 9 ASP HB2 H 2.611 0.015 2 51 5 9 ASP HB3 H 2.570 0.018 2 52 5 9 ASP C C 175.690 0.000 1 53 5 9 ASP CA C 54.146 0.031 1 54 5 9 ASP CB C 41.166 0.060 1 55 5 9 ASP N N 122.543 0.027 1 56 6 10 VAL H H 7.942 0.011 1 57 6 10 VAL HA H 4.098 0.008 1 58 6 10 VAL HB H 1.959 0.012 1 59 6 10 VAL HG1 H 0.834 0.006 1 60 6 10 VAL HG2 H 0.847 0.004 1 61 6 10 VAL C C 175.211 0.000 1 62 6 10 VAL CA C 62.322 0.017 1 63 6 10 VAL CB C 32.581 0.050 1 64 6 10 VAL CG1 C 21.461 0.084 1 65 6 10 VAL CG2 C 20.560 0.042 1 66 6 10 VAL N N 121.235 0.074 1 67 7 11 LYS H H 8.383 0.009 1 68 7 11 LYS HB2 H 1.799 0.002 2 69 7 11 LYS HB3 H 1.696 0.008 2 70 7 11 LYS HG3 H 1.439 0.009 1 71 7 11 LYS HD2 H 1.687 0.016 1 72 7 11 LYS HE2 H 2.998 0.003 1 73 7 11 LYS CA C 53.311 0.034 1 74 7 11 LYS CB C 33.494 0.081 1 75 7 11 LYS CG C 24.675 0.070 1 76 7 11 LYS CD C 29.333 0.072 1 77 7 11 LYS CE C 42.254 0.043 1 78 7 11 LYS N N 125.356 0.080 1 79 8 12 PRO HA H 3.959 0.009 1 80 8 12 PRO HB2 H 1.738 0.014 2 81 8 12 PRO HB3 H 1.663 0.008 2 82 8 12 PRO HG2 H 1.889 0.006 2 83 8 12 PRO HG3 H 1.566 0.012 2 84 8 12 PRO HD2 H 3.615 0.005 2 85 8 12 PRO HD3 H 3.582 0.002 2 86 8 12 PRO C C 176.346 0.101 1 87 8 12 PRO CA C 62.993 0.036 1 88 8 12 PRO CB C 32.003 0.057 1 89 8 12 PRO CG C 27.470 0.035 1 90 8 12 PRO CD C 50.141 0.030 1 91 9 13 LYS H H 9.393 0.005 1 92 9 13 LYS HA H 4.287 0.007 1 93 9 13 LYS HB2 H 1.743 0.007 2 94 9 13 LYS HB3 H 1.668 0.010 2 95 9 13 LYS HG2 H 1.359 0.004 2 96 9 13 LYS HG3 H 1.438 0.018 2 97 9 13 LYS HD2 H 1.625 0.002 1 98 9 13 LYS HE3 H 3.002 0.003 1 99 9 13 LYS C C 177.164 0.077 1 100 9 13 LYS CA C 57.222 0.058 1 101 9 13 LYS CB C 33.962 0.048 1 102 9 13 LYS CG C 25.190 0.040 1 103 9 13 LYS CD C 29.233 0.055 1 104 9 13 LYS CE C 42.282 0.000 1 105 9 13 LYS N N 122.609 0.064 1 106 10 14 SER H H 7.846 0.009 1 107 10 14 SER HA H 4.563 0.008 1 108 10 14 SER HB2 H 3.712 0.011 2 109 10 14 SER HB3 H 3.682 0.013 2 110 10 14 SER C C 171.697 0.070 1 111 10 14 SER CA C 57.614 0.035 1 112 10 14 SER CB C 64.687 0.024 1 113 10 14 SER N N 111.655 0.039 1 114 11 15 ILE H H 8.128 0.014 1 115 11 15 ILE HA H 4.531 0.009 1 116 11 15 ILE HB H 1.530 0.010 1 117 11 15 ILE HG12 H 1.404 0.009 2 118 11 15 ILE HG13 H 0.882 0.011 2 119 11 15 ILE HG2 H 0.549 0.007 1 120 11 15 ILE HD1 H 0.868 0.013 1 121 11 15 ILE C C 175.460 0.073 1 122 11 15 ILE CA C 60.794 0.031 1 123 11 15 ILE CB C 41.105 0.038 1 124 11 15 ILE CG1 C 27.212 0.029 1 125 11 15 ILE CG2 C 17.246 0.030 1 126 11 15 ILE CD1 C 14.307 0.018 1 127 11 15 ILE N N 121.054 0.055 1 128 12 16 SER H H 8.782 0.008 1 129 12 16 SER HA H 4.757 0.012 1 130 12 16 SER HB3 H 3.716 0.005 1 131 12 16 SER C C 172.771 0.067 1 132 12 16 SER CA C 56.498 0.000 1 133 12 16 SER CB C 65.418 0.015 1 134 12 16 SER N N 122.340 0.089 1 135 13 17 ARG H H 8.374 0.022 1 136 13 17 ARG HA H 4.876 0.004 1 137 13 17 ARG HB2 H 1.978 0.009 2 138 13 17 ARG HB3 H 1.698 0.006 2 139 13 17 ARG HG2 H 1.599 0.002 2 140 13 17 ARG HG3 H 1.670 0.006 2 141 13 17 ARG HD2 H 3.184 0.006 1 142 13 17 ARG C C 176.720 0.070 1 143 13 17 ARG CA C 54.308 0.065 1 144 13 17 ARG CB C 31.754 0.053 1 145 13 17 ARG CG C 27.164 0.043 1 146 13 17 ARG CD C 43.295 0.073 1 147 13 17 ARG N N 119.603 0.044 1 148 14 18 ALA H H 8.725 0.010 1 149 14 18 ALA HA H 4.110 0.005 1 150 14 18 ALA HB H 1.345 0.005 1 151 14 18 ALA C C 176.523 0.000 1 152 14 18 ALA CA C 52.542 0.035 1 153 14 18 ALA CB C 20.087 0.024 1 154 14 18 ALA N N 127.004 0.054 1 155 15 19 LYS H H 8.518 0.003 1 156 15 19 LYS HA H 4.372 0.008 1 157 15 19 LYS HB2 H 1.888 0.010 2 158 15 19 LYS HB3 H 1.705 0.007 2 159 15 19 LYS HG2 H 1.491 0.004 2 160 15 19 LYS HG3 H 1.415 0.009 2 161 15 19 LYS HD2 H 1.680 0.001 1 162 15 19 LYS HE3 H 3.017 0.005 1 163 15 19 LYS C C 176.383 0.076 1 164 15 19 LYS CA C 56.626 0.029 1 165 15 19 LYS CB C 34.610 0.038 1 166 15 19 LYS CG C 25.107 0.044 1 167 15 19 LYS CD C 29.189 0.063 1 168 15 19 LYS CE C 42.359 0.000 1 169 15 19 LYS N N 117.157 0.036 1 170 16 20 LYS H H 7.429 0.007 1 171 16 20 LYS HA H 4.575 0.006 1 172 16 20 LYS HB2 H 1.811 0.010 2 173 16 20 LYS HB3 H 1.890 0.010 2 174 16 20 LYS HG2 H 1.479 0.012 2 175 16 20 LYS HG3 H 1.395 0.007 2 176 16 20 LYS HD3 H 1.736 0.004 1 177 16 20 LYS HE3 H 3.073 0.004 1 178 16 20 LYS C C 174.584 0.071 1 179 16 20 LYS CA C 54.694 0.044 1 180 16 20 LYS CB C 35.604 0.055 1 181 16 20 LYS CG C 23.845 0.062 1 182 16 20 LYS CD C 29.490 0.075 1 183 16 20 LYS CE C 42.284 0.041 1 184 16 20 LYS N N 116.265 0.064 1 185 17 21 TRP H H 9.412 0.009 1 186 17 21 TRP HA H 3.785 0.006 1 187 17 21 TRP HB2 H 3.171 0.021 2 188 17 21 TRP HB3 H 3.046 0.011 2 189 17 21 TRP HD1 H 6.874 0.011 1 190 17 21 TRP HE1 H 11.539 0.007 1 191 17 21 TRP HZ2 H 7.095 0.013 1 192 17 21 TRP C C 174.781 0.067 1 193 17 21 TRP CA C 61.877 0.045 1 194 17 21 TRP CB C 28.921 0.059 1 195 17 21 TRP CD1 C 125.158 0.062 1 196 17 21 TRP N N 123.638 0.040 1 197 17 21 TRP NE1 N 132.406 0.059 1 198 18 22 SER H H 6.081 0.012 1 199 18 22 SER HA H 3.831 0.020 1 200 18 22 SER HB2 H 3.876 0.015 2 201 18 22 SER HB3 H 4.002 0.020 2 202 18 22 SER C C 172.100 0.070 1 203 18 22 SER CA C 56.830 0.038 1 204 18 22 SER CB C 66.241 0.029 1 205 18 22 SER N N 119.926 0.057 1 206 19 23 GLU H H 9.355 0.011 1 207 19 23 GLU HA H 3.647 0.004 1 208 19 23 GLU HB3 H 2.176 0.007 1 209 19 23 GLU HG2 H 2.663 0.010 2 210 19 23 GLU HG3 H 2.679 0.006 2 211 19 23 GLU C C 177.682 0.069 1 212 19 23 GLU CA C 60.579 0.024 1 213 19 23 GLU CB C 28.623 0.064 1 214 19 23 GLU CG C 36.749 0.076 1 215 19 23 GLU N N 120.673 0.074 1 216 20 24 GLU H H 7.946 0.008 1 217 20 24 GLU HA H 4.224 0.004 1 218 20 24 GLU HB2 H 1.879 0.002 2 219 20 24 GLU HB3 H 1.988 0.010 2 220 20 24 GLU HG2 H 2.329 0.012 2 221 20 24 GLU HG3 H 2.288 0.012 2 222 20 24 GLU C C 179.454 0.061 1 223 20 24 GLU CA C 59.251 0.032 1 224 20 24 GLU CB C 29.715 0.060 1 225 20 24 GLU CG C 36.403 0.066 1 226 20 24 GLU N N 117.979 0.034 1 227 21 25 ILE H H 7.122 0.010 1 228 21 25 ILE HA H 3.777 0.013 1 229 21 25 ILE HB H 1.798 0.005 1 230 21 25 ILE HG12 H 1.707 0.012 2 231 21 25 ILE HG13 H 1.436 0.007 2 232 21 25 ILE HG2 H 1.000 0.009 1 233 21 25 ILE HD1 H 0.707 0.007 1 234 21 25 ILE C C 176.700 0.060 1 235 21 25 ILE CA C 61.978 0.078 1 236 21 25 ILE CB C 36.094 0.088 1 237 21 25 ILE CG1 C 28.872 0.041 1 238 21 25 ILE CG2 C 18.845 0.028 1 239 21 25 ILE CD1 C 10.707 0.018 1 240 21 25 ILE N N 121.560 0.056 1 241 22 26 GLU H H 8.017 0.012 1 242 22 26 GLU HA H 3.999 0.011 1 243 22 26 GLU HB2 H 2.290 0.004 2 244 22 26 GLU HB3 H 1.929 0.006 2 245 22 26 GLU HG2 H 1.433 0.010 2 246 22 26 GLU HG3 H 1.075 0.016 2 247 22 26 GLU C C 178.416 0.053 1 248 22 26 GLU CA C 59.018 0.049 1 249 22 26 GLU CB C 28.152 0.043 1 250 22 26 GLU CG C 33.341 0.060 1 251 22 26 GLU N N 121.372 0.067 1 252 23 27 ASN H H 7.352 0.006 1 253 23 27 ASN HA H 4.737 0.013 1 254 23 27 ASN HB2 H 2.997 0.012 2 255 23 27 ASN HB3 H 2.884 0.013 2 256 23 27 ASN HD21 H 7.060 0.011 1 257 23 27 ASN HD22 H 7.772 0.005 1 258 23 27 ASN C C 177.565 0.066 1 259 23 27 ASN CA C 56.364 0.030 1 260 23 27 ASN CB C 38.806 0.073 1 261 23 27 ASN N N 114.717 0.050 1 262 23 27 ASN ND2 N 112.192 0.011 1 263 24 28 LEU H H 8.232 0.011 1 264 24 28 LEU HA H 4.403 0.006 1 265 24 28 LEU HB2 H 1.777 0.007 2 266 24 28 LEU HB3 H 2.071 0.009 2 267 24 28 LEU HG H 2.048 0.010 1 268 24 28 LEU HD1 H 1.411 0.009 2 269 24 28 LEU HD2 H 1.186 0.011 2 270 24 28 LEU C C 178.487 0.057 1 271 24 28 LEU CA C 59.497 0.025 1 272 24 28 LEU CB C 42.235 0.045 1 273 24 28 LEU CG C 27.227 0.012 1 274 24 28 LEU CD1 C 23.070 0.029 2 275 24 28 LEU CD2 C 26.385 0.079 2 276 24 28 LEU N N 122.083 0.049 1 277 25 29 TYR H H 9.056 0.008 1 278 25 29 TYR HA H 4.075 0.007 1 279 25 29 TYR HB2 H 3.197 0.008 2 280 25 29 TYR HB3 H 3.490 0.012 2 281 25 29 TYR HD1 H 7.023 0.004 1 282 25 29 TYR HD2 H 7.023 0.004 1 283 25 29 TYR HE1 H 6.797 0.008 1 284 25 29 TYR HE2 H 6.797 0.008 1 285 25 29 TYR C C 177.164 0.000 1 286 25 29 TYR CA C 61.541 0.039 1 287 25 29 TYR CB C 37.534 0.052 1 288 25 29 TYR CD1 C 133.416 0.033 1 289 25 29 TYR CD2 C 133.416 0.033 1 290 25 29 TYR CE1 C 118.146 0.000 1 291 25 29 TYR CE2 C 118.146 0.000 1 292 25 29 TYR N N 118.898 0.036 1 293 26 30 ARG H H 7.672 0.004 1 294 26 30 ARG HA H 3.358 0.006 1 295 26 30 ARG HB2 H 1.484 0.008 2 296 26 30 ARG HB3 H 0.239 0.008 2 297 26 30 ARG HG2 H 2.182 0.007 2 298 26 30 ARG HG3 H 0.797 0.006 2 299 26 30 ARG HD2 H 2.780 0.006 2 300 26 30 ARG HD3 H 2.889 0.006 2 301 26 30 ARG HE H 7.869 0.004 1 302 26 30 ARG C C 179.709 0.000 1 303 26 30 ARG CA C 60.269 0.032 1 304 26 30 ARG CB C 28.594 0.030 1 305 26 30 ARG CG C 30.392 0.061 1 306 26 30 ARG CD C 43.760 0.028 1 307 26 30 ARG N N 119.000 0.055 1 308 26 30 ARG NE N 84.768 0.041 1 309 27 31 PHE H H 8.497 0.005 1 310 27 31 PHE HA H 3.870 0.007 1 311 27 31 PHE HB2 H 2.985 0.005 1 312 27 31 PHE C C 178.542 0.067 1 313 27 31 PHE CA C 64.432 0.040 1 314 27 31 PHE CB C 37.960 0.069 1 315 27 31 PHE N N 119.640 0.052 1 316 28 32 GLN H H 8.995 0.011 1 317 28 32 GLN HA H 4.725 0.008 1 318 28 32 GLN HB2 H 2.091 0.009 2 319 28 32 GLN HB3 H 2.075 0.014 2 320 28 32 GLN HG2 H 3.001 0.010 2 321 28 32 GLN HG3 H 3.120 0.013 2 322 28 32 GLN HE21 H 8.624 0.003 1 323 28 32 GLN HE22 H 9.071 0.004 1 324 28 32 GLN C C 182.258 0.064 1 325 28 32 GLN CA C 58.963 0.000 1 326 28 32 GLN CB C 26.761 0.058 1 327 28 32 GLN CG C 36.086 0.042 1 328 28 32 GLN N N 120.400 0.036 1 329 28 32 GLN NE2 N 114.963 0.043 1 330 29 33 GLN H H 8.728 0.011 1 331 29 33 GLN HA H 3.956 0.007 1 332 29 33 GLN HB2 H 2.026 0.007 2 333 29 33 GLN HB3 H 2.037 0.006 2 334 29 33 GLN HG2 H 1.789 0.012 2 335 29 33 GLN HG3 H 1.783 0.009 2 336 29 33 GLN HE21 H 6.820 0.009 1 337 29 33 GLN HE22 H 7.030 0.006 1 338 29 33 GLN C C 177.046 0.068 1 339 29 33 GLN CA C 58.229 0.048 1 340 29 33 GLN CB C 29.211 0.060 1 341 29 33 GLN CG C 34.035 0.031 1 342 29 33 GLN N N 122.649 0.060 1 343 29 33 GLN NE2 N 113.523 0.031 1 344 30 34 ALA H H 7.120 0.008 1 345 30 34 ALA HA H 4.129 0.007 1 346 30 34 ALA HB H 1.637 0.008 1 347 30 34 ALA C C 175.371 0.082 1 348 30 34 ALA CA C 52.212 0.084 1 349 30 34 ALA CB C 19.196 0.044 1 350 30 34 ALA N N 117.672 0.065 1 351 31 35 GLY H H 7.474 0.012 1 352 31 35 GLY HA2 H 3.632 0.003 2 353 31 35 GLY HA3 H 3.938 0.008 2 354 31 35 GLY C C 173.625 0.000 1 355 31 35 GLY CA C 45.308 0.038 1 356 31 35 GLY N N 103.200 0.056 1 357 32 36 TYR H H 8.403 0.012 1 358 32 36 TYR HA H 4.937 0.006 1 359 32 36 TYR HB2 H 3.160 0.009 2 360 32 36 TYR HB3 H 2.766 0.011 2 361 32 36 TYR HD1 H 6.983 0.009 1 362 32 36 TYR HD2 H 6.983 0.009 1 363 32 36 TYR C C 174.419 0.059 1 364 32 36 TYR CA C 56.212 0.048 1 365 32 36 TYR CB C 42.414 0.052 1 366 32 36 TYR CD1 C 133.407 0.000 1 367 32 36 TYR CD2 C 133.407 0.000 1 368 32 36 TYR N N 121.303 0.040 1 369 33 37 ARG H H 9.571 0.005 1 370 33 37 ARG HA H 3.951 0.008 1 371 33 37 ARG HB2 H 1.083 0.009 2 372 33 37 ARG HB3 H 1.450 0.010 2 373 33 37 ARG HG2 H 1.666 0.006 2 374 33 37 ARG HG3 H 1.006 0.019 2 375 33 37 ARG HD3 H 2.821 0.006 1 376 33 37 ARG C C 175.618 0.068 1 377 33 37 ARG CA C 60.574 0.019 1 378 33 37 ARG CB C 31.985 0.040 1 379 33 37 ARG CG C 27.646 0.049 1 380 33 37 ARG CD C 43.427 0.065 1 381 33 37 ARG N N 118.245 0.053 1 382 34 38 ASP H H 6.995 0.009 1 383 34 38 ASP HA H 3.823 0.011 1 384 34 38 ASP HB2 H 3.541 0.007 2 385 34 38 ASP HB3 H 2.788 0.006 2 386 34 38 ASP C C 174.754 0.071 1 387 34 38 ASP CA C 52.265 0.045 1 388 34 38 ASP CB C 39.819 0.061 1 389 34 38 ASP N N 105.630 0.047 1 390 35 39 GLU H H 7.818 0.009 1 391 35 39 GLU HA H 2.903 0.004 1 392 35 39 GLU HB2 H 1.671 0.012 2 393 35 39 GLU HB3 H 1.715 0.006 2 394 35 39 GLU HG2 H 2.037 0.005 2 395 35 39 GLU HG3 H 2.155 0.004 2 396 35 39 GLU C C 177.043 0.088 1 397 35 39 GLU CA C 58.601 0.052 1 398 35 39 GLU CB C 30.113 0.045 1 399 35 39 GLU CG C 36.824 0.044 1 400 35 39 GLU N N 118.215 0.042 1 401 36 40 ILE H H 6.833 0.009 1 402 36 40 ILE HA H 3.421 0.008 1 403 36 40 ILE HB H 1.971 0.005 1 404 36 40 ILE HG12 H 1.239 0.007 2 405 36 40 ILE HG13 H 0.915 0.006 2 406 36 40 ILE HG2 H 0.528 0.004 1 407 36 40 ILE HD1 H 0.475 0.004 1 408 36 40 ILE C C 179.143 0.081 1 409 36 40 ILE CA C 64.460 0.028 1 410 36 40 ILE CB C 36.502 0.048 1 411 36 40 ILE CG1 C 29.103 0.054 1 412 36 40 ILE CG2 C 17.157 0.019 1 413 36 40 ILE CD1 C 12.499 0.038 1 414 36 40 ILE N N 118.404 0.056 1 415 37 41 GLU H H 8.463 0.012 1 416 37 41 GLU HA H 4.006 0.004 1 417 37 41 GLU HB2 H 2.118 0.006 2 418 37 41 GLU HB3 H 1.950 0.002 2 419 37 41 GLU HG2 H 2.494 0.006 2 420 37 41 GLU HG3 H 2.565 0.012 2 421 37 41 GLU C C 178.417 0.066 1 422 37 41 GLU CA C 59.424 0.059 1 423 37 41 GLU CB C 29.898 0.041 1 424 37 41 GLU CG C 37.572 0.041 1 425 37 41 GLU N N 120.573 0.041 1 426 38 42 TYR H H 7.949 0.015 1 427 38 42 TYR HA H 3.483 0.006 1 428 38 42 TYR HB2 H 2.567 0.007 2 429 38 42 TYR HB3 H 2.664 0.017 2 430 38 42 TYR HD1 H 5.742 0.011 1 431 38 42 TYR HD2 H 5.742 0.011 1 432 38 42 TYR HE1 H 6.963 0.013 1 433 38 42 TYR HE2 H 6.963 0.013 1 434 38 42 TYR C C 176.772 0.071 1 435 38 42 TYR CA C 62.767 0.028 1 436 38 42 TYR CB C 39.979 0.052 1 437 38 42 TYR CE1 C 118.732 0.083 1 438 38 42 TYR CE2 C 118.732 0.083 1 439 38 42 TYR N N 117.942 0.036 1 440 39 43 LYS H H 8.287 0.015 1 441 39 43 LYS HA H 3.648 0.011 1 442 39 43 LYS HB2 H 1.792 0.010 2 443 39 43 LYS HB3 H 1.916 0.005 2 444 39 43 LYS HG2 H 1.781 0.008 2 445 39 43 LYS HG3 H 1.295 0.006 2 446 39 43 LYS HD2 H 1.666 0.007 2 447 39 43 LYS HD3 H 1.590 0.002 2 448 39 43 LYS HE3 H 2.747 0.006 1 449 39 43 LYS C C 179.543 0.074 1 450 39 43 LYS CA C 60.647 0.033 1 451 39 43 LYS CB C 32.223 0.063 1 452 39 43 LYS CG C 26.641 0.032 1 453 39 43 LYS CD C 29.780 0.069 1 454 39 43 LYS CE C 41.803 0.056 1 455 39 43 LYS N N 115.539 0.049 1 456 40 44 GLN H H 7.605 0.007 1 457 40 44 GLN HA H 4.011 0.010 1 458 40 44 GLN HB2 H 2.200 0.005 2 459 40 44 GLN HB3 H 2.270 0.010 2 460 40 44 GLN HG2 H 2.523 0.009 2 461 40 44 GLN HG3 H 2.344 0.013 2 462 40 44 GLN HE21 H 6.943 0.000 1 463 40 44 GLN HE22 H 7.864 0.003 1 464 40 44 GLN C C 178.263 0.064 1 465 40 44 GLN CA C 58.753 0.026 1 466 40 44 GLN CB C 28.576 0.076 1 467 40 44 GLN CG C 33.797 0.059 1 468 40 44 GLN N N 118.265 0.059 1 469 40 44 GLN NE2 N 113.669 0.074 1 470 41 45 VAL H H 8.470 0.005 1 471 41 45 VAL HA H 3.762 0.006 1 472 41 45 VAL HB H 2.044 0.015 1 473 41 45 VAL HG1 H 1.048 0.007 1 474 41 45 VAL HG2 H 1.259 0.006 1 475 41 45 VAL C C 178.092 0.057 1 476 41 45 VAL CA C 65.709 0.040 1 477 41 45 VAL CB C 32.642 0.068 1 478 41 45 VAL CG1 C 21.533 0.051 1 479 41 45 VAL CG2 C 23.484 0.032 1 480 41 45 VAL N N 118.627 0.030 1 481 42 46 LYS H H 8.263 0.013 1 482 42 46 LYS HA H 4.250 0.007 1 483 42 46 LYS HB2 H 1.108 0.006 2 484 42 46 LYS HB3 H 1.543 0.006 2 485 42 46 LYS HG2 H 0.877 0.013 2 486 42 46 LYS HG3 H 1.011 0.009 2 487 42 46 LYS HD2 H 1.595 0.006 2 488 42 46 LYS HD3 H 1.447 0.004 2 489 42 46 LYS HE2 H 2.814 0.006 1 490 42 46 LYS C C 176.102 0.068 1 491 42 46 LYS CA C 53.901 0.041 1 492 42 46 LYS CB C 31.165 0.038 1 493 42 46 LYS CG C 23.717 0.025 1 494 42 46 LYS CD C 27.593 0.031 1 495 42 46 LYS CE C 42.865 0.062 1 496 42 46 LYS N N 115.117 0.049 1 497 43 47 GLN H H 7.717 0.009 1 498 43 47 GLN HA H 3.968 0.012 1 499 43 47 GLN HB2 H 2.162 0.008 2 500 43 47 GLN HB3 H 2.121 0.004 2 501 43 47 GLN HG2 H 2.183 0.003 2 502 43 47 GLN HG3 H 2.177 0.000 2 503 43 47 GLN HE21 H 6.823 0.008 1 504 43 47 GLN HE22 H 7.683 0.009 1 505 43 47 GLN C C 175.125 0.067 1 506 43 47 GLN CA C 56.555 0.017 1 507 43 47 GLN CB C 25.912 0.052 1 508 43 47 GLN CG C 34.208 0.061 1 509 43 47 GLN N N 116.108 0.056 1 510 43 47 GLN NE2 N 113.474 0.084 1 511 44 48 VAL H H 6.817 0.006 1 512 44 48 VAL HA H 4.558 0.008 1 513 44 48 VAL HB H 2.183 0.008 1 514 44 48 VAL HG1 H 0.758 0.009 1 515 44 48 VAL HG2 H 0.919 0.007 1 516 44 48 VAL C C 175.431 0.088 1 517 44 48 VAL CA C 59.240 0.044 1 518 44 48 VAL CB C 34.732 0.051 1 519 44 48 VAL CG1 C 21.729 0.041 1 520 44 48 VAL CG2 C 19.450 0.030 1 521 44 48 VAL N N 110.285 0.052 1 522 45 49 ALA H H 8.571 0.011 1 523 45 49 ALA HA H 4.355 0.006 1 524 45 49 ALA HB H 1.421 0.007 1 525 45 49 ALA C C 177.543 0.000 1 526 45 49 ALA CA C 52.821 0.020 1 527 45 49 ALA CB C 19.812 0.034 1 528 45 49 ALA N N 123.422 0.057 1 529 46 50 MET H H 7.657 0.006 1 530 46 50 MET HA H 4.724 0.006 1 531 46 50 MET HB2 H 1.993 0.007 2 532 46 50 MET HB3 H 2.101 0.002 2 533 46 50 MET HG3 H 2.436 0.007 1 534 46 50 MET C C 173.698 0.000 1 535 46 50 MET CA C 54.230 0.016 1 536 46 50 MET CB C 34.793 0.052 1 537 46 50 MET CG C 31.231 0.046 1 538 46 50 MET N N 114.808 0.048 1 539 47 51 VAL H H 8.459 0.009 1 540 47 51 VAL HA H 4.279 0.006 1 541 47 51 VAL HB H 2.019 0.009 1 542 47 51 VAL HG1 H 0.923 0.009 1 543 47 51 VAL HG2 H 0.978 0.017 1 544 47 51 VAL C C 174.985 0.064 1 545 47 51 VAL CA C 61.036 0.039 1 546 47 51 VAL CB C 33.826 0.043 1 547 47 51 VAL CG1 C 22.534 0.023 1 548 47 51 VAL CG2 C 21.739 0.018 1 549 47 51 VAL N N 120.757 0.055 1 550 48 52 ASP H H 8.929 0.016 1 551 48 52 ASP HA H 4.473 0.006 1 552 48 52 ASP HB2 H 2.428 0.011 2 553 48 52 ASP HB3 H 2.539 0.011 2 554 48 52 ASP C C 175.819 0.069 1 555 48 52 ASP CA C 55.472 0.044 1 556 48 52 ASP CB C 42.134 0.055 1 557 48 52 ASP N N 126.251 0.090 1 558 49 53 ARG H H 8.534 0.032 1 559 49 53 ARG HA H 4.759 0.012 1 560 49 53 ARG HB2 H 1.419 0.010 2 561 49 53 ARG HB3 H 1.364 0.006 2 562 49 53 ARG HG2 H 1.595 0.006 2 563 49 53 ARG HG3 H 1.230 0.008 2 564 49 53 ARG HD2 H 3.142 0.021 2 565 49 53 ARG HD3 H 3.174 0.004 2 566 49 53 ARG C C 176.363 0.088 1 567 49 53 ARG CA C 54.614 0.021 1 568 49 53 ARG CB C 34.470 0.062 1 569 49 53 ARG CG C 28.572 0.042 1 570 49 53 ARG CD C 43.112 0.024 1 571 49 53 ARG N N 122.995 0.055 1 572 50 54 TRP H H 9.111 0.007 1 573 50 54 TRP HA H 4.664 0.014 1 574 50 54 TRP HB2 H 3.520 0.007 2 575 50 54 TRP HB3 H 3.200 0.008 2 576 50 54 TRP HD1 H 6.908 0.010 1 577 50 54 TRP HE1 H 9.588 0.005 1 578 50 54 TRP HE3 H 7.268 0.006 1 579 50 54 TRP HZ2 H 7.915 0.007 1 580 50 54 TRP HZ3 H 7.122 0.006 1 581 50 54 TRP HH2 H 7.401 0.004 1 582 50 54 TRP CA C 55.595 0.072 1 583 50 54 TRP CB C 29.113 0.060 1 584 50 54 TRP CD1 C 126.672 0.057 1 585 50 54 TRP CE3 C 120.189 0.000 1 586 50 54 TRP CZ2 C 115.580 0.048 1 587 50 54 TRP CZ3 C 122.035 0.045 1 588 50 54 TRP CH2 C 125.381 0.000 1 589 50 54 TRP N N 125.191 0.053 1 590 50 54 TRP NE1 N 128.826 0.047 1 591 51 55 PRO HA H 4.345 0.004 1 592 51 55 PRO HB2 H 2.029 0.007 2 593 51 55 PRO HB3 H 2.409 0.006 2 594 51 55 PRO HG2 H 2.138 0.006 2 595 51 55 PRO HG3 H 2.222 0.002 2 596 51 55 PRO HD2 H 4.153 0.006 2 597 51 55 PRO HD3 H 4.346 0.006 2 598 51 55 PRO C C 178.698 0.000 1 599 51 55 PRO CA C 64.574 0.090 1 600 51 55 PRO CB C 32.163 0.070 1 601 51 55 PRO CG C 27.685 0.034 1 602 51 55 PRO CD C 51.521 0.048 1 603 52 56 GLU H H 9.951 0.006 1 604 52 56 GLU HA H 3.970 0.007 1 605 52 56 GLU HB3 H 2.061 0.004 1 606 52 56 GLU HG2 H 2.449 0.011 2 607 52 56 GLU HG3 H 2.340 0.007 2 608 52 56 GLU C C 178.031 0.000 1 609 52 56 GLU CA C 60.758 0.024 1 610 52 56 GLU CB C 29.614 0.063 1 611 52 56 GLU CG C 37.152 0.055 1 612 52 56 GLU N N 116.570 0.037 1 613 53 57 THR H H 7.120 0.006 1 614 53 57 THR HA H 4.135 0.006 1 615 53 57 THR HB H 2.914 0.009 1 616 53 57 THR HG2 H 0.943 0.007 1 617 53 57 THR C C 175.731 0.000 1 618 53 57 THR CA C 60.427 0.038 1 619 53 57 THR CB C 70.762 0.077 1 620 53 57 THR CG2 C 22.042 0.053 1 621 53 57 THR N N 103.788 0.061 1 622 54 58 GLY H H 8.227 0.011 1 623 54 58 GLY HA2 H 3.789 0.006 2 624 54 58 GLY HA3 H 4.166 0.005 2 625 54 58 GLY C C 174.593 0.065 1 626 54 58 GLY CA C 45.748 0.029 1 627 54 58 GLY N N 109.195 0.049 1 628 55 59 TYR H H 7.353 0.008 1 629 55 59 TYR HA H 5.705 0.005 1 630 55 59 TYR HB2 H 2.876 0.011 2 631 55 59 TYR HB3 H 3.176 0.006 2 632 55 59 TYR HD1 H 7.053 0.011 1 633 55 59 TYR HD2 H 7.053 0.011 1 634 55 59 TYR HE1 H 6.833 0.005 1 635 55 59 TYR HE2 H 6.833 0.005 1 636 55 59 TYR C C 177.556 0.057 1 637 55 59 TYR CA C 53.730 0.025 1 638 55 59 TYR CB C 38.741 0.061 1 639 55 59 TYR CD1 C 132.433 0.026 1 640 55 59 TYR CD2 C 132.433 0.026 1 641 55 59 TYR CE1 C 117.335 0.038 1 642 55 59 TYR CE2 C 117.335 0.038 1 643 55 59 TYR N N 119.038 0.050 1 644 56 60 VAL H H 8.252 0.006 1 645 56 60 VAL HA H 3.613 0.005 1 646 56 60 VAL HB H 1.259 0.004 1 647 56 60 VAL HG1 H 0.377 0.006 1 648 56 60 VAL HG2 H 0.484 0.009 1 649 56 60 VAL C C 174.564 0.000 1 650 56 60 VAL CA C 64.767 0.061 1 651 56 60 VAL CB C 32.767 0.056 1 652 56 60 VAL CG1 C 21.589 0.066 1 653 56 60 VAL CG2 C 21.765 0.024 1 654 56 60 VAL N N 120.089 0.025 1 655 57 61 LYS H H 9.005 0.004 1 656 57 61 LYS HA H 4.448 0.006 1 657 57 61 LYS HB2 H 0.826 0.015 2 658 57 61 LYS HB3 H 0.870 0.008 2 659 57 61 LYS HG2 H 0.502 0.012 2 660 57 61 LYS HG3 H 0.655 0.009 2 661 57 61 LYS HD2 H 0.179 0.005 2 662 57 61 LYS HD3 H 0.926 0.015 2 663 57 61 LYS HE3 H 1.742 0.007 1 664 57 61 LYS C C 175.256 0.053 1 665 57 61 LYS CA C 57.983 0.044 1 666 57 61 LYS CB C 35.250 0.057 1 667 57 61 LYS CG C 24.876 0.052 1 668 57 61 LYS CD C 29.673 0.049 1 669 57 61 LYS CE C 41.127 0.045 1 670 57 61 LYS N N 127.233 0.040 1 671 58 62 LYS H H 6.921 0.008 1 672 58 62 LYS HA H 5.370 0.009 1 673 58 62 LYS HB2 H 1.642 0.004 2 674 58 62 LYS HB3 H 1.456 0.003 2 675 58 62 LYS HG2 H 0.911 0.008 2 676 58 62 LYS HG3 H 1.008 0.007 2 677 58 62 LYS HD2 H 1.213 0.005 2 678 58 62 LYS HD3 H 1.386 0.007 2 679 58 62 LYS HE2 H 2.593 0.008 2 680 58 62 LYS HE3 H 2.466 0.009 2 681 58 62 LYS C C 174.030 0.072 1 682 58 62 LYS CA C 54.854 0.048 1 683 58 62 LYS CB C 35.823 0.054 1 684 58 62 LYS CG C 24.003 0.063 1 685 58 62 LYS CD C 30.196 0.030 1 686 58 62 LYS CE C 41.873 0.052 1 687 58 62 LYS N N 115.918 0.067 1 688 59 63 LEU H H 8.793 0.008 1 689 59 63 LEU HA H 4.649 0.006 1 690 59 63 LEU HB2 H 1.150 0.004 2 691 59 63 LEU HB3 H 1.490 0.007 2 692 59 63 LEU HG H 1.073 0.007 1 693 59 63 LEU HD1 H 0.005 0.005 1 694 59 63 LEU HD2 H 0.256 0.009 1 695 59 63 LEU C C 174.451 0.060 1 696 59 63 LEU CA C 53.472 0.048 1 697 59 63 LEU CB C 46.939 0.045 1 698 59 63 LEU CG C 26.586 0.025 1 699 59 63 LEU CD1 C 22.799 0.056 1 700 59 63 LEU CD2 C 26.951 0.025 1 701 59 63 LEU N N 121.666 0.051 1 702 60 64 GLN H H 8.879 0.015 1 703 60 64 GLN HA H 4.436 0.008 1 704 60 64 GLN HB2 H 1.578 0.007 2 705 60 64 GLN HB3 H 2.070 0.008 2 706 60 64 GLN HG2 H 1.195 0.010 2 707 60 64 GLN HG3 H 2.110 0.007 2 708 60 64 GLN HE21 H 6.656 0.003 1 709 60 64 GLN HE22 H 7.056 0.005 1 710 60 64 GLN C C 176.636 0.078 1 711 60 64 GLN CA C 54.917 0.049 1 712 60 64 GLN CB C 30.336 0.051 1 713 60 64 GLN CG C 34.660 0.042 1 714 60 64 GLN N N 121.710 0.073 1 715 60 64 GLN NE2 N 113.652 0.088 1 716 61 65 ARG H H 9.387 0.010 1 717 61 65 ARG HA H 4.543 0.003 1 718 61 65 ARG HB3 H 2.099 0.007 1 719 61 65 ARG HG2 H 1.638 0.005 2 720 61 65 ARG HG3 H 1.686 0.006 2 721 61 65 ARG HD2 H 2.783 0.019 2 722 61 65 ARG HD3 H 2.834 0.010 2 723 61 65 ARG C C 178.315 0.081 1 724 61 65 ARG CA C 57.573 0.050 1 725 61 65 ARG CB C 31.901 0.053 1 726 61 65 ARG CG C 28.261 0.031 1 727 61 65 ARG CD C 43.756 0.036 1 728 61 65 ARG N N 126.172 0.042 1 729 62 66 ARG H H 9.385 0.012 1 730 62 66 ARG HA H 3.868 0.015 1 731 62 66 ARG HB2 H 1.895 0.008 2 732 62 66 ARG HB3 H 1.605 0.010 2 733 62 66 ARG HG2 H 1.899 0.011 1 734 62 66 ARG HD2 H 3.195 0.007 2 735 62 66 ARG HD3 H 3.007 0.009 2 736 62 66 ARG HE H 6.529 0.005 1 737 62 66 ARG C C 176.508 0.066 1 738 62 66 ARG CA C 59.863 0.039 1 739 62 66 ARG CB C 29.464 0.041 1 740 62 66 ARG CG C 29.909 0.021 1 741 62 66 ARG CD C 43.426 0.030 1 742 62 66 ARG N N 123.754 0.063 1 743 62 66 ARG NE N 116.828 0.022 1 744 63 67 ASP H H 7.505 0.008 1 745 63 67 ASP HA H 4.431 0.010 1 746 63 67 ASP HB2 H 2.477 0.004 2 747 63 67 ASP HB3 H 3.068 0.006 2 748 63 67 ASP C C 176.163 0.092 1 749 63 67 ASP CA C 53.186 0.040 1 750 63 67 ASP CB C 39.756 0.063 1 751 63 67 ASP N N 116.155 0.046 1 752 64 68 ASN H H 7.791 0.009 1 753 64 68 ASN HA H 4.087 0.006 1 754 64 68 ASN HB2 H 2.852 0.009 2 755 64 68 ASN HB3 H 3.285 0.006 2 756 64 68 ASN HD21 H 6.774 0.007 1 757 64 68 ASN HD22 H 7.368 0.003 1 758 64 68 ASN C C 175.432 0.089 1 759 64 68 ASN CA C 55.430 0.037 1 760 64 68 ASN CB C 36.034 0.033 1 761 64 68 ASN N N 110.183 0.046 1 762 64 68 ASN ND2 N 111.452 0.040 1 763 65 69 THR H H 7.921 0.008 1 764 65 69 THR HA H 4.414 0.008 1 765 65 69 THR HB H 4.349 0.003 1 766 65 69 THR HG2 H 1.214 0.006 1 767 65 69 THR C C 173.653 0.058 1 768 65 69 THR CA C 62.342 0.052 1 769 65 69 THR CB C 70.946 0.059 1 770 65 69 THR CG2 C 21.931 0.044 1 771 65 69 THR N N 112.736 0.047 1 772 66 70 PHE H H 8.926 0.010 1 773 66 70 PHE HA H 5.144 0.006 1 774 66 70 PHE HB2 H 2.853 0.006 2 775 66 70 PHE HB3 H 2.272 0.006 2 776 66 70 PHE HD1 H 7.066 0.003 1 777 66 70 PHE HD2 H 7.066 0.003 1 778 66 70 PHE HE1 H 7.375 0.015 1 779 66 70 PHE HE2 H 7.375 0.015 1 780 66 70 PHE C C 174.762 0.064 1 781 66 70 PHE CA C 58.479 0.056 1 782 66 70 PHE CB C 42.263 0.044 1 783 66 70 PHE CD1 C 131.489 0.052 1 784 66 70 PHE CD2 C 131.489 0.052 1 785 66 70 PHE CE1 C 131.502 0.010 1 786 66 70 PHE CE2 C 131.502 0.010 1 787 66 70 PHE N N 118.850 0.041 1 788 67 71 PHE H H 9.142 0.010 1 789 67 71 PHE HA H 4.664 0.005 1 790 67 71 PHE HB2 H 2.548 0.008 2 791 67 71 PHE HB3 H 2.872 0.010 2 792 67 71 PHE HD1 H 6.870 0.009 1 793 67 71 PHE HD2 H 6.870 0.009 1 794 67 71 PHE HE1 H 7.207 0.002 1 795 67 71 PHE HE2 H 7.207 0.002 1 796 67 71 PHE C C 173.553 0.066 1 797 67 71 PHE CA C 55.904 0.058 1 798 67 71 PHE CB C 42.337 0.045 1 799 67 71 PHE CD1 C 130.384 0.045 1 800 67 71 PHE CD2 C 130.384 0.045 1 801 67 71 PHE N N 124.259 0.073 1 802 68 72 TYR H H 8.064 0.009 1 803 68 72 TYR HA H 4.871 0.005 1 804 68 72 TYR HB2 H 2.625 0.006 2 805 68 72 TYR HB3 H 3.227 0.006 2 806 68 72 TYR HD1 H 7.152 0.006 1 807 68 72 TYR HD2 H 7.152 0.006 1 808 68 72 TYR HE1 H 6.651 0.002 1 809 68 72 TYR HE2 H 6.651 0.002 1 810 68 72 TYR C C 174.835 0.074 1 811 68 72 TYR CA C 57.393 0.058 1 812 68 72 TYR CB C 40.189 0.039 1 813 68 72 TYR CD1 C 133.450 0.028 1 814 68 72 TYR CD2 C 133.450 0.028 1 815 68 72 TYR CE1 C 117.597 0.037 1 816 68 72 TYR CE2 C 117.597 0.037 1 817 68 72 TYR N N 122.881 0.051 1 818 69 73 TYR H H 8.384 0.005 1 819 69 73 TYR HA H 5.025 0.006 1 820 69 73 TYR HB2 H 3.324 0.008 2 821 69 73 TYR HB3 H 3.108 0.010 2 822 69 73 TYR HD1 H 7.011 0.011 1 823 69 73 TYR HD2 H 7.011 0.011 1 824 69 73 TYR HE1 H 6.407 0.004 1 825 69 73 TYR HE2 H 6.407 0.004 1 826 69 73 TYR C C 177.181 0.000 1 827 69 73 TYR CA C 56.912 0.041 1 828 69 73 TYR CB C 43.423 0.036 1 829 69 73 TYR CD1 C 133.353 0.045 1 830 69 73 TYR CD2 C 133.353 0.045 1 831 69 73 TYR CE1 C 122.076 0.032 1 832 69 73 TYR CE2 C 122.076 0.032 1 833 69 73 TYR N N 118.675 0.033 1 834 70 74 ASN H H 9.832 0.010 1 835 70 74 ASN HA H 4.795 0.014 1 836 70 74 ASN HB2 H 3.046 0.003 2 837 70 74 ASN HB3 H 3.002 0.004 2 838 70 74 ASN HD21 H 6.838 0.007 1 839 70 74 ASN HD22 H 7.343 0.010 1 840 70 74 ASN C C 175.433 0.074 1 841 70 74 ASN CA C 53.359 0.048 1 842 70 74 ASN CB C 39.377 0.065 1 843 70 74 ASN N N 122.917 0.020 1 844 70 74 ASN ND2 N 111.170 0.039 1 845 71 75 LYS H H 8.047 0.010 1 846 71 75 LYS HA H 2.239 0.004 1 847 71 75 LYS HB2 H 0.489 0.008 2 848 71 75 LYS HB3 H 0.194 0.007 2 849 71 75 LYS HG2 H 0.677 0.011 2 850 71 75 LYS HG3 H 0.699 0.005 2 851 71 75 LYS HD2 H 1.343 0.002 2 852 71 75 LYS HD3 H 1.264 0.003 2 853 71 75 LYS HE2 H 2.683 0.006 2 854 71 75 LYS HE3 H 2.740 0.001 2 855 71 75 LYS C C 175.495 0.065 1 856 71 75 LYS CA C 58.421 0.048 1 857 71 75 LYS CB C 32.077 0.061 1 858 71 75 LYS CG C 23.784 0.039 1 859 71 75 LYS CD C 29.474 0.031 1 860 71 75 LYS CE C 41.673 0.073 1 861 71 75 LYS N N 123.116 0.034 1 862 72 76 GLU H H 7.335 0.008 1 863 72 76 GLU HA H 4.378 0.006 1 864 72 76 GLU HB2 H 1.751 0.006 2 865 72 76 GLU HB3 H 2.034 0.011 2 866 72 76 GLU HG3 H 2.161 0.007 1 867 72 76 GLU C C 175.018 0.066 1 868 72 76 GLU CA C 54.807 0.037 1 869 72 76 GLU CB C 30.432 0.058 1 870 72 76 GLU CG C 36.414 0.067 1 871 72 76 GLU N N 113.242 0.082 1 872 73 77 ARG H H 8.174 0.009 1 873 73 77 ARG HA H 3.354 0.004 1 874 73 77 ARG HB2 H 1.366 0.006 2 875 73 77 ARG HB3 H 1.625 0.006 2 876 73 77 ARG HG2 H 0.710 0.005 2 877 73 77 ARG HG3 H 1.553 0.003 2 878 73 77 ARG HD2 H 2.100 0.004 2 879 73 77 ARG HD3 H 1.054 0.011 2 880 73 77 ARG C C 175.859 0.000 1 881 73 77 ARG CA C 57.674 0.020 1 882 73 77 ARG CB C 31.134 0.040 1 883 73 77 ARG CG C 25.927 0.047 1 884 73 77 ARG CD C 42.676 0.065 1 885 73 77 ARG N N 118.120 0.035 1 886 74 78 GLU H H 10.788 0.009 1 887 74 78 GLU HA H 4.493 0.006 1 888 74 78 GLU HB2 H 2.415 0.008 2 889 74 78 GLU HB3 H 2.129 0.006 2 890 74 78 GLU HG2 H 2.397 0.009 2 891 74 78 GLU HG3 H 2.610 0.006 2 892 74 78 GLU C C 176.415 0.075 1 893 74 78 GLU CA C 57.061 0.020 1 894 74 78 GLU CB C 33.462 0.054 1 895 74 78 GLU CG C 37.392 0.034 1 896 74 78 GLU N N 127.360 0.036 1 897 75 79 CYS H H 9.198 0.006 1 898 75 79 CYS HA H 3.476 0.011 1 899 75 79 CYS HB2 H 3.021 0.006 2 900 75 79 CYS HB3 H 1.657 0.007 2 901 75 79 CYS C C 174.198 0.073 1 902 75 79 CYS CA C 59.022 0.038 1 903 75 79 CYS CB C 26.222 0.042 1 904 75 79 CYS N N 123.441 0.057 1 905 76 80 GLU H H 8.452 0.014 1 906 76 80 GLU HA H 3.995 0.007 1 907 76 80 GLU HB2 H 2.215 0.017 2 908 76 80 GLU HB3 H 1.824 0.005 2 909 76 80 GLU HG2 H 2.225 0.019 2 910 76 80 GLU HG3 H 2.309 0.006 2 911 76 80 GLU C C 177.122 0.055 1 912 76 80 GLU CA C 56.816 0.000 1 913 76 80 GLU CB C 30.668 0.104 1 914 76 80 GLU CG C 36.799 0.000 1 915 76 80 GLU N N 131.177 0.044 1 916 77 81 ASP H H 9.067 0.010 1 917 77 81 ASP HA H 4.336 0.007 1 918 77 81 ASP HB3 H 2.656 0.008 1 919 77 81 ASP C C 179.545 0.064 1 920 77 81 ASP CA C 58.610 0.039 1 921 77 81 ASP CB C 39.949 0.054 1 922 77 81 ASP N N 123.154 0.035 1 923 78 82 LYS H H 8.664 0.011 1 924 78 82 LYS HA H 4.298 0.006 1 925 78 82 LYS HB2 H 1.878 0.011 2 926 78 82 LYS HB3 H 2.002 0.006 2 927 78 82 LYS HG3 H 1.429 0.009 1 928 78 82 LYS HD2 H 1.692 0.010 1 929 78 82 LYS HE2 H 3.007 0.007 1 930 78 82 LYS C C 176.146 0.090 1 931 78 82 LYS CA C 58.484 0.047 1 932 78 82 LYS CB C 31.840 0.073 1 933 78 82 LYS CG C 24.486 0.070 1 934 78 82 LYS CD C 29.476 0.000 1 935 78 82 LYS CE C 42.132 0.027 1 936 78 82 LYS N N 116.055 0.045 1 937 79 83 GLU H H 7.735 0.007 1 938 79 83 GLU HA H 4.447 0.007 1 939 79 83 GLU HB2 H 2.014 0.012 2 940 79 83 GLU HB3 H 2.311 0.012 2 941 79 83 GLU HG2 H 2.081 0.002 2 942 79 83 GLU HG3 H 2.548 0.019 2 943 79 83 GLU C C 177.666 0.069 1 944 79 83 GLU CA C 55.605 0.036 1 945 79 83 GLU CB C 30.988 0.057 1 946 79 83 GLU CG C 36.366 0.055 1 947 79 83 GLU N N 117.481 0.051 1 948 80 84 VAL H H 7.274 0.006 1 949 80 84 VAL HA H 3.243 0.008 1 950 80 84 VAL HB H 2.093 0.005 1 951 80 84 VAL HG1 H 0.610 0.005 1 952 80 84 VAL HG2 H 1.187 0.009 1 953 80 84 VAL C C 176.731 0.000 1 954 80 84 VAL CA C 66.875 0.051 1 955 80 84 VAL CB C 32.173 0.065 1 956 80 84 VAL CG1 C 21.526 0.039 1 957 80 84 VAL CG2 C 24.771 0.024 1 958 80 84 VAL N N 121.192 0.043 1 959 81 85 HIS H H 8.157 0.010 1 960 81 85 HIS HA H 4.648 0.002 1 961 81 85 HIS HB2 H 3.061 0.016 2 962 81 85 HIS HB3 H 3.245 0.006 2 963 81 85 HIS HD2 H 7.015 0.003 1 964 81 85 HIS C C 175.330 0.082 1 965 81 85 HIS CA C 57.747 0.032 1 966 81 85 HIS CB C 29.180 0.066 1 967 81 85 HIS N N 112.861 0.016 1 968 82 86 LYS H H 7.264 0.011 1 969 82 86 LYS HA H 4.011 0.006 1 970 82 86 LYS HB2 H 1.853 0.015 2 971 82 86 LYS HB3 H 1.937 0.020 2 972 82 86 LYS HG2 H 1.118 0.011 2 973 82 86 LYS HG3 H 0.694 0.005 2 974 82 86 LYS HD2 H 1.685 0.011 1 975 82 86 LYS HE2 H 2.940 0.003 2 976 82 86 LYS HE3 H 3.009 0.005 2 977 82 86 LYS C C 177.430 0.000 1 978 82 86 LYS CA C 56.591 0.037 1 979 82 86 LYS CB C 33.083 0.043 1 980 82 86 LYS CG C 25.425 0.052 1 981 82 86 LYS CD C 29.611 0.038 1 982 82 86 LYS CE C 42.315 0.034 1 983 82 86 LYS N N 117.850 0.031 1 984 83 87 VAL H H 8.126 0.010 1 985 83 87 VAL HA H 3.880 0.012 1 986 83 87 VAL HB H 2.324 0.007 1 987 83 87 VAL HG1 H 1.062 0.005 1 988 83 87 VAL HG2 H 1.201 0.005 1 989 83 87 VAL C C 175.239 0.072 1 990 83 87 VAL CA C 63.812 0.046 1 991 83 87 VAL CB C 31.548 0.070 1 992 83 87 VAL CG1 C 22.974 0.093 1 993 83 87 VAL CG2 C 23.473 0.048 1 994 83 87 VAL N N 123.619 0.050 1 995 84 88 LYS H H 9.031 0.008 1 996 84 88 LYS HA H 4.453 0.004 1 997 84 88 LYS HB2 H 1.017 0.005 2 998 84 88 LYS HB3 H 1.614 0.007 2 999 84 88 LYS HG2 H 1.423 0.008 2 1000 84 88 LYS HG3 H 1.160 0.006 2 1001 84 88 LYS HD2 H 1.573 0.006 1 1002 84 88 LYS HE3 H 2.928 0.006 1 1003 84 88 LYS C C 174.399 0.000 1 1004 84 88 LYS CA C 55.817 0.050 1 1005 84 88 LYS CB C 34.106 0.037 1 1006 84 88 LYS CG C 26.244 0.041 1 1007 84 88 LYS CD C 29.341 0.090 1 1008 84 88 LYS CE C 42.390 0.032 1 1009 84 88 LYS N N 128.994 0.051 1 1010 85 89 VAL H H 8.299 0.006 1 1011 85 89 VAL HA H 4.030 0.007 1 1012 85 89 VAL HB H 1.662 0.006 1 1013 85 89 VAL HG1 H 0.714 0.021 1 1014 85 89 VAL HG2 H 0.661 0.016 1 1015 85 89 VAL C C 175.482 0.082 1 1016 85 89 VAL CA C 61.642 0.044 1 1017 85 89 VAL CB C 32.488 0.065 1 1018 85 89 VAL CG1 C 20.928 0.029 1 1019 85 89 VAL CG2 C 20.111 0.021 1 1020 85 89 VAL N N 120.723 0.094 1 1021 86 90 TYR H H 8.077 0.007 1 1022 86 90 TYR HA H 4.726 0.005 1 1023 86 90 TYR HB2 H 2.336 0.003 2 1024 86 90 TYR HB3 H 2.727 0.005 2 1025 86 90 TYR HD1 H 6.921 0.010 1 1026 86 90 TYR HD2 H 6.921 0.010 1 1027 86 90 TYR HE1 H 6.796 0.003 1 1028 86 90 TYR HE2 H 6.796 0.003 1 1029 86 90 TYR C C 175.214 0.068 1 1030 86 90 TYR CA C 58.540 0.011 1 1031 86 90 TYR CB C 41.052 0.052 1 1032 86 90 TYR CD1 C 133.191 0.032 1 1033 86 90 TYR CD2 C 133.191 0.032 1 1034 86 90 TYR CE1 C 118.663 0.053 1 1035 86 90 TYR CE2 C 118.663 0.053 1 1036 86 90 TYR N N 126.214 0.056 1 1037 87 91 VAL H H 8.133 0.010 1 1038 87 91 VAL HA H 4.196 0.007 1 1039 87 91 VAL HB H 1.915 0.005 1 1040 87 91 VAL HG1 H 0.961 0.014 1 1041 87 91 VAL HG2 H 0.780 0.005 1 1042 87 91 VAL C C 174.322 0.084 1 1043 87 91 VAL CA C 61.901 0.033 1 1044 87 91 VAL CB C 33.779 0.047 1 1045 87 91 VAL CG1 C 21.317 0.034 1 1046 87 91 VAL CG2 C 21.079 0.062 1 1047 87 91 VAL N N 123.680 0.045 1 1048 88 92 TYR H H 8.603 0.009 1 1049 88 92 TYR HA H 4.265 0.010 1 1050 88 92 TYR HB2 H 3.123 0.005 2 1051 88 92 TYR HB3 H 2.644 0.006 2 1052 88 92 TYR HD1 H 6.967 0.007 1 1053 88 92 TYR HD2 H 6.967 0.007 1 1054 88 92 TYR HE1 H 6.535 0.004 1 1055 88 92 TYR HE2 H 6.535 0.004 1 1056 88 92 TYR CA C 60.847 0.035 1 1057 88 92 TYR CB C 40.319 0.059 1 1058 88 92 TYR CD1 C 132.977 0.067 1 1059 88 92 TYR CD2 C 132.977 0.067 1 1060 88 92 TYR CE1 C 117.566 0.042 1 1061 88 92 TYR CE2 C 117.566 0.042 1 1062 88 92 TYR N N 132.073 0.031 1 stop_ save_