data_27439 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sph15 ; _BMRB_accession_number 27439 _BMRB_flat_file_name bmr27439.str _Entry_type original _Submission_date 2018-03-30 _Accession_date 2018-03-30 _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 Coulthard Rachel J. . 2 Rajasekar Karthik V. . 3 Hyde Eva I. . 4 Smith Lorna J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 530 "13C chemical shifts" 393 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-06-07 update BMRB 'update entry citation' 2018-10-04 original author 'original release' stop_ _Original_release_date 2018-04-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N NMR assignments of self-incompatibility protein homologue 15 from Arabidopsis thaliana ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30284185 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Coulthard Rachel J. . 2 Rajasekar Karthik V. . 3 Hyde Eva I. . 4 Smith Lorna J. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 67 _Page_last 70 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Sph15 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Sph15 $Sph15 stop_ _System_molecular_weight 13562.6 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Sph15 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sph15 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; AMGCKEIEIVIKNTLGPSRI LQYHCRSGNTNVGVQYLNFK GTRIIKFKDDGTERSRWNCL FRQGINMKFFTEVEAYRPDL KHPLCGKRYELSARMDAIYF KMDERPPQPLNKWRS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 MET 3 3 GLY 4 4 CYS 5 5 LYS 6 6 GLU 7 7 ILE 8 8 GLU 9 9 ILE 10 10 VAL 11 11 ILE 12 12 LYS 13 13 ASN 14 14 THR 15 15 LEU 16 16 GLY 17 17 PRO 18 18 SER 19 19 ARG 20 20 ILE 21 21 LEU 22 22 GLN 23 23 TYR 24 24 HIS 25 25 CYS 26 26 ARG 27 27 SER 28 28 GLY 29 29 ASN 30 30 THR 31 31 ASN 32 32 VAL 33 33 GLY 34 34 VAL 35 35 GLN 36 36 TYR 37 37 LEU 38 38 ASN 39 39 PHE 40 40 LYS 41 41 GLY 42 42 THR 43 43 ARG 44 44 ILE 45 45 ILE 46 46 LYS 47 47 PHE 48 48 LYS 49 49 ASP 50 50 ASP 51 51 GLY 52 52 THR 53 53 GLU 54 54 ARG 55 55 SER 56 56 ARG 57 57 TRP 58 58 ASN 59 59 CYS 60 60 LEU 61 61 PHE 62 62 ARG 63 63 GLN 64 64 GLY 65 65 ILE 66 66 ASN 67 67 MET 68 68 LYS 69 69 PHE 70 70 PHE 71 71 THR 72 72 GLU 73 73 VAL 74 74 GLU 75 75 ALA 76 76 TYR 77 77 ARG 78 78 PRO 79 79 ASP 80 80 LEU 81 81 LYS 82 82 HIS 83 83 PRO 84 84 LEU 85 85 CYS 86 86 GLY 87 87 LYS 88 88 ARG 89 89 TYR 90 90 GLU 91 91 LEU 92 92 SER 93 93 ALA 94 94 ARG 95 95 MET 96 96 ASP 97 97 ALA 98 98 ILE 99 99 TYR 100 100 PHE 101 101 LYS 102 102 MET 103 103 ASP 104 104 GLU 105 105 ARG 106 106 PRO 107 107 PRO 108 108 GLN 109 109 PRO 110 110 LEU 111 111 ASN 112 112 LYS 113 113 TRP 114 114 ARG 115 115 SER 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 $Sph15 'Thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana 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 $Sph15 'recombinant technology' . Escherichia coli . pET32b-SPH15 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 $Sph15 0.3 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sph15 1 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version V2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _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_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 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' 0.05 . M pH 5.2 . 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 water C 13 protons ppm 4.77 external indirect . . . 0.2514 water H 1 protons ppm 4.77 internal direct . . . 1 water N 15 protons ppm 4.77 external indirect . . . 0.101329 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D HN(COCA)CB' '3D HNCO' '3D HNCA' '3D HCACO' '3D HBHA(CO)NH' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Sph15 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA C C 173.805 0.000 1 2 1 1 ALA CA C 51.590 0.138 1 3 1 1 ALA CB C 19.195 0.116 1 4 1 1 ALA HA H 4.066 0.009 1 5 1 1 ALA HB H 1.523 0.019 1 6 2 2 MET C C 176.550 0.000 1 7 2 2 MET CA C 55.741 0.083 1 8 2 2 MET CB C 32.814 0.126 1 9 2 2 MET CG C 31.749 0.000 1 10 2 2 MET H H 8.701 0.009 1 11 2 2 MET HA H 4.449 0.000 1 12 2 2 MET HB2 H 2.030 0.024 2 13 2 2 MET HB3 H 2.066 0.000 2 14 2 2 MET HG2 H 2.594 0.000 2 15 2 2 MET HG3 H 2.559 0.000 2 16 2 2 MET N N 120.269 0.084 1 17 3 3 GLY C C 172.789 0.000 1 18 3 3 GLY CA C 45.251 0.083 1 19 3 3 GLY H H 8.470 0.013 1 20 3 3 GLY HA2 H 3.891 0.012 2 21 3 3 GLY HA3 H 3.892 0.012 2 22 3 3 GLY N N 110.865 0.114 1 23 4 4 CYS C C 173.767 0.000 1 24 4 4 CYS CA C 54.331 0.091 1 25 4 4 CYS CB C 41.710 0.073 1 26 4 4 CYS H H 8.303 0.026 1 27 4 4 CYS HA H 4.776 0.011 1 28 4 4 CYS HB2 H 2.962 0.020 2 29 4 4 CYS HB3 H 2.965 0.024 2 30 4 4 CYS N N 120.916 0.146 1 31 5 5 LYS C C 176.961 0.000 1 32 5 5 LYS CA C 57.346 0.150 1 33 5 5 LYS CB C 33.458 0.063 1 34 5 5 LYS CG C 25.275 0.042 1 35 5 5 LYS H H 8.688 0.016 1 36 5 5 LYS HA H 4.088 0.014 1 37 5 5 LYS HB2 H 1.593 0.007 2 38 5 5 LYS HB3 H 1.712 0.015 2 39 5 5 LYS HG2 H 1.579 0.021 2 40 5 5 LYS HG3 H 1.581 0.020 2 41 5 5 LYS N N 130.087 0.119 1 42 6 6 GLU CA C 58.496 0.105 1 43 6 6 GLU CB C 29.586 0.110 1 44 6 6 GLU H H 9.056 0.022 1 45 6 6 GLU HA H 3.841 0.014 1 46 6 6 GLU HB2 H 1.690 0.020 1 47 6 6 GLU HB3 H 1.690 0.020 1 48 6 6 GLU HG2 H 2.132 0.013 1 49 6 6 GLU HG3 H 2.132 0.013 1 50 6 6 GLU N N 123.710 0.111 1 51 7 7 ILE C C 174.478 0.000 1 52 7 7 ILE CA C 58.406 0.097 1 53 7 7 ILE CB C 35.411 0.143 1 54 7 7 ILE CD1 C 10.832 0.083 1 55 7 7 ILE CG1 C 27.396 0.049 1 56 7 7 ILE CG2 C 18.710 0.053 1 57 7 7 ILE H H 8.286 0.009 1 58 7 7 ILE HA H 3.948 0.013 1 59 7 7 ILE HB H 0.198 0.011 1 60 7 7 ILE HD1 H 0.595 0.009 1 61 7 7 ILE HG12 H 0.851 0.021 2 62 7 7 ILE HG13 H 1.165 0.011 2 63 7 7 ILE HG2 H 0.418 0.010 1 64 7 7 ILE N N 122.730 0.071 1 65 8 8 GLU C C 175.070 0.000 1 66 8 8 GLU CA C 53.972 0.082 1 67 8 8 GLU CB C 33.161 0.053 1 68 8 8 GLU CG C 36.537 0.016 1 69 8 8 GLU H H 7.905 0.018 1 70 8 8 GLU HA H 4.998 0.009 1 71 8 8 GLU HB2 H 1.789 0.019 2 72 8 8 GLU HB3 H 1.607 0.013 2 73 8 8 GLU HG2 H 2.126 0.007 2 74 8 8 GLU HG3 H 2.143 0.020 2 75 8 8 GLU N N 121.868 0.098 1 76 9 9 ILE C C 174.376 0.000 1 77 9 9 ILE CA C 60.264 0.076 1 78 9 9 ILE CB C 39.734 0.107 1 79 9 9 ILE CD1 C 13.033 0.054 1 80 9 9 ILE CG1 C 26.949 0.065 1 81 9 9 ILE CG2 C 17.348 0.207 1 82 9 9 ILE H H 9.248 0.017 1 83 9 9 ILE HA H 4.739 0.008 1 84 9 9 ILE HB H 1.501 0.017 1 85 9 9 ILE HD1 H 0.096 0.009 1 86 9 9 ILE HG12 H 0.752 0.038 2 87 9 9 ILE HG13 H 1.364 0.019 2 88 9 9 ILE HG2 H 0.726 0.022 1 89 9 9 ILE N N 123.544 0.065 1 90 10 10 VAL C C 174.079 0.000 1 91 10 10 VAL CA C 61.148 0.062 1 92 10 10 VAL CB C 33.204 0.057 1 93 10 10 VAL CG1 C 21.146 0.115 2 94 10 10 VAL CG2 C 21.045 0.116 2 95 10 10 VAL H H 9.256 0.023 1 96 10 10 VAL HA H 4.571 0.013 1 97 10 10 VAL HB H 1.948 0.020 1 98 10 10 VAL HG1 H 0.766 0.022 2 99 10 10 VAL HG2 H 0.793 0.041 2 100 10 10 VAL N N 128.261 0.087 1 101 11 11 ILE C C 175.118 0.000 1 102 11 11 ILE CA C 58.945 0.054 1 103 11 11 ILE CB C 38.476 0.121 1 104 11 11 ILE CD1 C 12.813 0.049 1 105 11 11 ILE CG1 C 27.349 0.158 1 106 11 11 ILE CG2 C 17.656 0.028 1 107 11 11 ILE H H 9.202 0.013 1 108 11 11 ILE HA H 4.835 0.012 1 109 11 11 ILE HB H 1.529 0.016 1 110 11 11 ILE HD1 H 0.763 0.018 1 111 11 11 ILE HG12 H 1.270 0.010 2 112 11 11 ILE HG13 H 1.262 0.010 2 113 11 11 ILE HG2 H 0.345 0.014 1 114 11 11 ILE N N 128.033 0.077 1 115 12 12 LYS C C 175.387 0.000 1 116 12 12 LYS CA C 54.570 0.134 1 117 12 12 LYS CB C 36.467 0.048 1 118 12 12 LYS CG C 24.991 0.000 1 119 12 12 LYS H H 8.588 0.021 1 120 12 12 LYS HA H 5.194 0.007 1 121 12 12 LYS HB2 H 1.435 0.020 2 122 12 12 LYS HB3 H 1.635 0.018 2 123 12 12 LYS HG2 H 1.281 0.007 2 124 12 12 LYS HG3 H 1.175 0.001 2 125 12 12 LYS N N 123.492 0.071 1 126 13 13 ASN C C 175.441 0.000 1 127 13 13 ASN CA C 52.409 0.008 1 128 13 13 ASN CB C 38.719 0.040 1 129 13 13 ASN H H 7.811 0.011 1 130 13 13 ASN HA H 4.853 0.012 1 131 13 13 ASN HB2 H 3.693 0.017 2 132 13 13 ASN HB3 H 2.359 0.023 2 133 13 13 ASN N N 119.788 0.069 1 134 14 14 THR C C 175.346 0.000 1 135 14 14 THR CA C 59.689 0.120 1 136 14 14 THR CB C 67.574 0.154 1 137 14 14 THR CG2 C 22.520 0.091 1 138 14 14 THR H H 8.139 0.019 1 139 14 14 THR HA H 4.810 0.040 1 140 14 14 THR HB H 4.417 0.024 1 141 14 14 THR HG2 H 1.115 0.006 1 142 14 14 THR N N 120.946 0.098 1 143 15 15 LEU C C 175.662 0.000 1 144 15 15 LEU CA C 58.200 0.117 1 145 15 15 LEU CB C 42.883 0.096 1 146 15 15 LEU CD1 C 23.094 0.047 1 147 15 15 LEU CG C 27.021 0.060 1 148 15 15 LEU H H 9.078 0.015 1 149 15 15 LEU HA H 3.842 0.018 1 150 15 15 LEU HB2 H 2.045 0.011 2 151 15 15 LEU HB3 H 1.170 0.010 2 152 15 15 LEU HD1 H 0.430 0.005 1 153 15 15 LEU HG H 0.715 0.010 1 154 15 15 LEU N N 121.684 0.050 1 155 16 16 GLY CA C 43.332 0.000 1 156 16 16 GLY H H 6.231 0.015 1 157 16 16 GLY HA2 H 2.967 0.015 2 158 16 16 GLY HA3 H 2.955 0.032 2 159 16 16 GLY N N 104.568 0.231 1 160 17 17 PRO C C 177.313 0.000 1 161 17 17 PRO CA C 63.661 0.059 1 162 17 17 PRO CB C 31.824 0.000 1 163 17 17 PRO HA H 3.818 0.012 1 164 17 17 PRO HB2 H 2.224 0.007 2 165 17 17 PRO HB3 H 1.795 0.018 2 166 18 18 SER C C 173.347 0.000 1 167 18 18 SER CA C 60.385 0.093 1 168 18 18 SER CB C 62.700 0.011 1 169 18 18 SER H H 8.747 0.010 1 170 18 18 SER HA H 4.081 0.014 1 171 18 18 SER HB2 H 4.055 0.005 2 172 18 18 SER HB3 H 4.057 0.005 2 173 18 18 SER HG H 4.759 0.000 1 174 18 18 SER N N 114.683 0.084 1 175 19 19 ARG C C 174.923 0.000 1 176 19 19 ARG CA C 55.757 0.110 1 177 19 19 ARG CB C 30.432 0.144 1 178 19 19 ARG CD C 43.407 0.000 1 179 19 19 ARG CG C 27.530 0.000 1 180 19 19 ARG H H 7.672 0.010 1 181 19 19 ARG HA H 4.417 0.014 1 182 19 19 ARG HB2 H 1.806 0.014 2 183 19 19 ARG HB3 H 1.598 0.022 2 184 19 19 ARG HD2 H 2.419 0.000 1 185 19 19 ARG HG2 H 1.286 0.020 2 186 19 19 ARG HG3 H 1.288 0.020 2 187 19 19 ARG N N 121.321 0.110 1 188 20 20 ILE C C 173.762 0.000 1 189 20 20 ILE CA C 60.881 0.060 1 190 20 20 ILE CB C 39.591 0.081 1 191 20 20 ILE CD1 C 12.939 0.153 1 192 20 20 ILE CG1 C 28.331 0.040 1 193 20 20 ILE CG2 C 18.301 0.077 1 194 20 20 ILE H H 7.992 0.011 1 195 20 20 ILE HA H 4.175 0.007 1 196 20 20 ILE HB H 1.805 0.009 1 197 20 20 ILE HD1 H 0.816 0.021 1 198 20 20 ILE HG12 H 1.296 0.017 2 199 20 20 ILE HG13 H 1.566 0.029 2 200 20 20 ILE HG2 H 1.019 0.012 1 201 20 20 ILE N N 124.085 0.118 1 202 21 21 LEU C C 174.901 0.000 1 203 21 21 LEU CA C 52.816 0.074 1 204 21 21 LEU CB C 47.238 0.076 1 205 21 21 LEU CG C 26.641 0.158 1 206 21 21 LEU H H 8.335 0.015 1 207 21 21 LEU HA H 5.100 0.030 1 208 21 21 LEU HB2 H 1.394 0.029 2 209 21 21 LEU HB3 H 2.197 0.020 2 210 21 21 LEU N N 125.284 0.094 1 211 22 22 GLN CA C 54.235 0.023 1 212 22 22 GLN CB C 33.110 0.146 1 213 22 22 GLN CG C 35.397 0.000 1 214 22 22 GLN H H 9.279 0.015 1 215 22 22 GLN HA H 5.073 0.010 1 216 22 22 GLN HB2 H 2.138 0.011 2 217 22 22 GLN HB3 H 2.141 0.010 2 218 22 22 GLN HG2 H 1.595 0.013 2 219 22 22 GLN HG3 H 1.820 0.023 2 220 22 22 GLN N N 128.979 0.094 1 221 23 23 TYR C C 172.850 0.000 1 222 23 23 TYR CA C 55.576 0.081 1 223 23 23 TYR CB C 42.790 0.118 1 224 23 23 TYR H H 9.176 0.016 1 225 23 23 TYR HA H 5.722 0.013 1 226 23 23 TYR HB2 H 3.025 0.017 2 227 23 23 TYR HB3 H 2.472 0.014 2 228 23 23 TYR HD1 H 6.873 0.026 3 229 23 23 TYR HD2 H 6.873 0.026 3 230 23 23 TYR HE1 H 6.504 0.013 3 231 23 23 TYR HE2 H 6.504 0.013 3 232 23 23 TYR N N 123.541 0.061 1 233 24 24 HIS C C 175.831 0.000 1 234 24 24 HIS CA C 52.188 0.074 1 235 24 24 HIS CB C 32.432 0.138 1 236 24 24 HIS H H 8.991 0.019 1 237 24 24 HIS HA H 5.261 0.010 1 238 24 24 HIS HB2 H 2.683 0.020 2 239 24 24 HIS HB3 H 3.265 0.041 2 240 24 24 HIS HD1 H 6.594 0.029 1 241 24 24 HIS HE1 H 7.671 0.002 1 242 24 24 HIS N N 122.720 0.125 1 243 25 25 CYS C C 172.164 0.000 1 244 25 25 CYS CA C 55.133 0.051 1 245 25 25 CYS CB C 46.205 0.098 1 246 25 25 CYS H H 9.907 0.025 1 247 25 25 CYS HA H 5.976 0.008 1 248 25 25 CYS HB2 H 3.066 0.011 2 249 25 25 CYS HB3 H 3.309 0.019 2 250 25 25 CYS N N 128.066 0.158 1 251 26 26 ARG C C 172.345 0.000 1 252 26 26 ARG CA C 55.765 0.186 1 253 26 26 ARG CB C 32.654 0.129 1 254 26 26 ARG CD C 44.017 0.000 1 255 26 26 ARG CG C 24.934 0.000 1 256 26 26 ARG H H 9.050 0.011 1 257 26 26 ARG HA H 4.725 0.006 1 258 26 26 ARG HB2 H 1.941 0.017 2 259 26 26 ARG HB3 H 1.929 0.037 2 260 26 26 ARG N N 119.282 0.054 1 261 27 27 SER C C 174.760 0.000 1 262 27 27 SER CA C 54.600 0.096 1 263 27 27 SER CB C 65.838 0.148 1 264 27 27 SER H H 8.373 0.015 1 265 27 27 SER HA H 4.830 0.011 1 266 27 27 SER HB2 H 3.436 0.012 1 267 27 27 SER HB3 H 3.436 0.013 1 268 27 27 SER N N 119.428 0.089 1 269 28 28 GLY C C 174.338 0.000 1 270 28 28 GLY CA C 46.276 0.085 1 271 28 28 GLY H H 8.312 0.011 1 272 28 28 GLY HA2 H 3.544 0.014 2 273 28 28 GLY HA3 H 3.978 0.018 2 274 28 28 GLY N N 107.084 0.066 1 275 29 29 ASN C C 175.811 0.000 1 276 29 29 ASN CA C 53.673 0.008 1 277 29 29 ASN CB C 40.588 0.069 1 278 29 29 ASN H H 7.974 0.011 1 279 29 29 ASN HA H 4.910 0.008 1 280 29 29 ASN HB2 H 2.588 0.006 2 281 29 29 ASN HB3 H 2.744 0.007 2 282 29 29 ASN N N 116.736 0.074 1 283 30 30 THR C C 170.450 0.000 1 284 30 30 THR CA C 62.184 0.130 1 285 30 30 THR CB C 71.925 0.074 1 286 30 30 THR CG2 C 21.654 0.040 1 287 30 30 THR H H 7.240 0.015 1 288 30 30 THR HA H 4.371 0.023 1 289 30 30 THR HB H 3.723 0.012 1 290 30 30 THR HG2 H 1.285 0.008 1 291 30 30 THR N N 116.928 0.061 1 292 31 31 ASN C C 175.452 0.000 1 293 31 31 ASN CA C 51.282 0.113 1 294 31 31 ASN CB C 38.817 0.065 1 295 31 31 ASN H H 8.851 0.030 1 296 31 31 ASN HA H 4.990 0.008 1 297 31 31 ASN HB2 H 3.072 0.006 2 298 31 31 ASN HB3 H 2.858 0.009 2 299 31 31 ASN N N 124.172 0.118 1 300 32 32 VAL C C 176.495 0.000 1 301 32 32 VAL CA C 63.864 0.085 1 302 32 32 VAL CB C 31.889 0.092 1 303 32 32 VAL CG1 C 23.582 0.065 2 304 32 32 VAL CG2 C 22.567 0.058 2 305 32 32 VAL H H 8.093 0.008 1 306 32 32 VAL HA H 3.998 0.019 1 307 32 32 VAL HB H 2.744 0.013 1 308 32 32 VAL HG1 H 1.328 0.015 2 309 32 32 VAL HG2 H 1.220 0.010 2 310 32 32 VAL N N 125.535 0.086 1 311 33 33 GLY C C 171.687 0.000 1 312 33 33 GLY CA C 43.367 0.138 1 313 33 33 GLY H H 7.737 0.016 1 314 33 33 GLY HA2 H 3.357 0.008 2 315 33 33 GLY HA3 H 4.063 0.008 2 316 33 33 GLY N N 104.846 0.097 1 317 34 34 VAL C C 175.201 0.000 1 318 34 34 VAL CA C 64.180 0.099 1 319 34 34 VAL CB C 30.802 0.086 1 320 34 34 VAL CG1 C 20.938 0.064 2 321 34 34 VAL CG2 C 21.795 0.067 2 322 34 34 VAL H H 7.956 0.019 1 323 34 34 VAL HA H 3.349 0.015 1 324 34 34 VAL HB H 1.623 0.014 1 325 34 34 VAL HG1 H 0.526 0.017 2 326 34 34 VAL HG2 H 0.560 0.015 2 327 34 34 VAL N N 120.234 0.133 1 328 35 35 GLN C C 172.821 0.000 1 329 35 35 GLN CA C 52.789 0.045 1 330 35 35 GLN CB C 32.043 0.100 1 331 35 35 GLN H H 8.059 0.018 1 332 35 35 GLN HA H 4.489 0.015 1 333 35 35 GLN HB2 H 0.465 0.013 2 334 35 35 GLN HB3 H 0.467 0.010 2 335 35 35 GLN HG2 H 2.144 0.014 2 336 35 35 GLN HG3 H 1.983 0.028 2 337 35 35 GLN N N 127.028 0.075 1 338 36 36 TYR C C 176.713 0.000 1 339 36 36 TYR CA C 56.803 0.078 1 340 36 36 TYR CB C 42.526 0.132 1 341 36 36 TYR H H 8.623 0.017 1 342 36 36 TYR HA H 5.810 0.012 1 343 36 36 TYR HB2 H 2.716 0.013 2 344 36 36 TYR HB3 H 2.927 0.012 2 345 36 36 TYR HD1 H 7.038 0.005 3 346 36 36 TYR HD2 H 7.038 0.005 3 347 36 36 TYR HE1 H 6.797 0.012 3 348 36 36 TYR HE2 H 6.797 0.012 3 349 36 36 TYR N N 115.747 0.104 1 350 37 37 LEU C C 177.147 0.000 1 351 37 37 LEU CA C 53.630 0.088 1 352 37 37 LEU CB C 48.934 0.130 1 353 37 37 LEU CG C 24.832 0.096 1 354 37 37 LEU H H 9.467 0.012 1 355 37 37 LEU HA H 5.074 0.011 1 356 37 37 LEU HB2 H 1.908 0.013 2 357 37 37 LEU HB3 H 1.636 0.023 2 358 37 37 LEU N N 123.030 0.067 1 359 38 38 ASN C C 175.589 0.000 1 360 38 38 ASN CA C 52.774 0.061 1 361 38 38 ASN CB C 39.199 0.054 1 362 38 38 ASN H H 9.272 0.011 1 363 38 38 ASN HA H 4.914 0.010 1 364 38 38 ASN HB2 H 3.045 0.010 2 365 38 38 ASN HB3 H 2.862 0.021 2 366 38 38 ASN N N 125.466 0.067 1 367 39 39 PHE C C 176.820 0.000 1 368 39 39 PHE CA C 59.238 0.163 1 369 39 39 PHE CB C 38.219 0.101 1 370 39 39 PHE H H 9.137 0.016 1 371 39 39 PHE HA H 4.312 0.011 1 372 39 39 PHE HB2 H 2.875 0.012 2 373 39 39 PHE HB3 H 3.584 0.020 2 374 39 39 PHE HD1 H 7.213 0.010 3 375 39 39 PHE HD2 H 7.213 0.010 3 376 39 39 PHE N N 123.032 0.081 1 377 40 40 LYS C C 175.672 0.000 1 378 40 40 LYS CA C 59.513 0.181 1 379 40 40 LYS CB C 29.098 0.138 1 380 40 40 LYS H H 8.443 0.016 1 381 40 40 LYS HA H 3.424 0.008 1 382 40 40 LYS HB2 H 1.888 0.005 2 383 40 40 LYS HB3 H 1.716 0.011 2 384 40 40 LYS N N 122.362 0.051 1 385 41 41 GLY C C 172.614 0.000 1 386 41 41 GLY CA C 45.511 0.124 1 387 41 41 GLY H H 8.904 0.013 1 388 41 41 GLY HA2 H 4.251 0.008 2 389 41 41 GLY HA3 H 3.721 0.011 2 390 41 41 GLY N N 109.586 0.079 1 391 42 42 THR C C 173.711 0.000 1 392 42 42 THR CA C 60.275 0.086 1 393 42 42 THR CB C 72.382 0.069 1 394 42 42 THR CG2 C 21.739 0.103 1 395 42 42 THR H H 8.234 0.008 1 396 42 42 THR HA H 5.540 0.017 1 397 42 42 THR HB H 3.809 0.011 1 398 42 42 THR HG2 H 1.003 0.010 1 399 42 42 THR N N 115.533 0.141 1 400 43 43 ARG C C 176.053 0.000 1 401 43 43 ARG CA C 54.958 0.031 1 402 43 43 ARG CB C 33.410 0.124 1 403 43 43 ARG CD C 45.112 0.000 1 404 43 43 ARG H H 9.075 0.009 1 405 43 43 ARG HA H 4.663 0.009 1 406 43 43 ARG HB2 H 1.535 0.013 2 407 43 43 ARG HB3 H 1.802 0.008 2 408 43 43 ARG N N 125.799 0.116 1 409 44 44 ILE C C 176.158 0.000 1 410 44 44 ILE CA C 60.771 0.148 1 411 44 44 ILE CB C 39.374 0.086 1 412 44 44 ILE CD1 C 13.476 0.150 1 413 44 44 ILE CG1 C 28.395 0.078 1 414 44 44 ILE CG2 C 17.651 0.153 1 415 44 44 ILE H H 8.819 0.008 1 416 44 44 ILE HA H 4.828 0.019 1 417 44 44 ILE HB H 1.740 0.015 1 418 44 44 ILE HD1 H 0.785 0.033 1 419 44 44 ILE HG12 H 0.982 0.010 2 420 44 44 ILE HG13 H 1.541 0.023 2 421 44 44 ILE HG2 H 0.731 0.020 1 422 44 44 ILE N N 125.568 0.075 1 423 45 45 ILE C C 173.991 0.000 1 424 45 45 ILE CA C 60.886 0.163 1 425 45 45 ILE CB C 39.908 0.147 1 426 45 45 ILE CD1 C 14.560 0.087 1 427 45 45 ILE CG1 C 27.515 0.127 1 428 45 45 ILE CG2 C 16.963 0.063 1 429 45 45 ILE H H 9.600 0.022 1 430 45 45 ILE HA H 4.167 0.010 1 431 45 45 ILE HB H 1.508 0.013 1 432 45 45 ILE HD1 H 0.759 0.017 1 433 45 45 ILE HG12 H 0.294 0.008 2 434 45 45 ILE HG13 H 0.294 0.009 2 435 45 45 ILE HG2 H 0.944 0.018 1 436 45 45 ILE N N 132.794 0.096 1 437 46 46 LYS C C 176.491 0.000 1 438 46 46 LYS CA C 54.033 0.068 1 439 46 46 LYS CB C 35.658 0.042 1 440 46 46 LYS CG C 25.903 0.000 1 441 46 46 LYS H H 8.431 0.016 1 442 46 46 LYS HA H 5.678 0.006 1 443 46 46 LYS HB2 H 1.623 0.013 2 444 46 46 LYS HB3 H 1.546 0.018 2 445 46 46 LYS N N 126.020 0.128 1 446 47 47 PHE C C 175.758 0.000 1 447 47 47 PHE CA C 56.152 0.016 1 448 47 47 PHE CB C 41.789 0.063 1 449 47 47 PHE H H 8.539 0.011 1 450 47 47 PHE HA H 4.991 0.013 1 451 47 47 PHE HB2 H 3.190 0.014 2 452 47 47 PHE HB3 H 3.192 0.014 2 453 47 47 PHE HD1 H 6.914 0.017 3 454 47 47 PHE HD2 H 6.914 0.017 3 455 47 47 PHE HE1 H 6.788 0.010 3 456 47 47 PHE HE2 H 6.788 0.010 3 457 47 47 PHE N N 118.436 0.064 1 458 48 48 LYS C C 176.240 0.000 1 459 48 48 LYS CA C 54.940 0.037 1 460 48 48 LYS CB C 32.943 0.024 1 461 48 48 LYS CG C 25.062 0.000 1 462 48 48 LYS H H 8.826 0.010 1 463 48 48 LYS HA H 4.399 0.012 1 464 48 48 LYS HB2 H 1.804 0.021 2 465 48 48 LYS HB3 H 1.805 0.019 2 466 48 48 LYS N N 120.542 0.096 1 467 49 49 ASP C C 176.045 0.000 1 468 49 49 ASP CA C 55.207 0.128 1 469 49 49 ASP CB C 41.499 0.098 1 470 49 49 ASP H H 8.500 0.012 1 471 49 49 ASP HA H 4.682 0.004 1 472 49 49 ASP HB2 H 3.236 0.019 2 473 49 49 ASP HB3 H 2.651 0.018 2 474 49 49 ASP N N 127.572 0.114 1 475 50 50 ASP C C 178.482 0.000 1 476 50 50 ASP CA C 52.273 0.076 1 477 50 50 ASP CB C 41.656 0.140 1 478 50 50 ASP H H 8.630 0.017 1 479 50 50 ASP HA H 4.785 0.013 1 480 50 50 ASP HB2 H 2.632 0.016 2 481 50 50 ASP HB3 H 3.225 0.017 2 482 50 50 ASP N N 125.784 0.077 1 483 51 51 GLY C C 172.991 0.000 1 484 51 51 GLY CA C 46.293 0.145 1 485 51 51 GLY H H 9.467 0.023 1 486 51 51 GLY HA2 H 3.837 0.029 2 487 51 51 GLY HA3 H 4.174 0.017 2 488 51 51 GLY N N 110.563 0.103 1 489 52 52 THR C C 175.431 0.000 1 490 52 52 THR CA C 59.914 0.111 1 491 52 52 THR CB C 73.481 0.111 1 492 52 52 THR CG2 C 20.130 0.070 1 493 52 52 THR H H 8.177 0.016 1 494 52 52 THR HA H 4.906 0.010 1 495 52 52 THR HB H 4.461 0.012 1 496 52 52 THR HG2 H 1.103 0.009 1 497 52 52 THR N N 109.907 0.071 1 498 53 53 GLU C C 178.275 0.000 1 499 53 53 GLU CA C 58.541 0.020 1 500 53 53 GLU CB C 29.221 0.047 1 501 53 53 GLU CG C 35.679 0.088 1 502 53 53 GLU H H 9.173 0.010 1 503 53 53 GLU HA H 4.085 0.007 1 504 53 53 GLU HB2 H 2.091 0.030 2 505 53 53 GLU HB3 H 2.047 0.007 2 506 53 53 GLU HG2 H 2.361 0.009 1 507 53 53 GLU HG3 H 2.361 0.009 1 508 53 53 GLU N N 118.833 0.057 1 509 54 54 ARG C C 177.047 0.000 1 510 54 54 ARG CA C 59.303 0.163 1 511 54 54 ARG CB C 30.042 0.040 1 512 54 54 ARG CD C 43.441 0.000 1 513 54 54 ARG CG C 28.071 0.000 1 514 54 54 ARG H H 8.276 0.015 1 515 54 54 ARG HA H 4.036 0.009 1 516 54 54 ARG HB2 H 1.780 0.004 2 517 54 54 ARG HB3 H 1.628 0.008 2 518 54 54 ARG N N 118.493 0.067 1 519 55 55 SER C C 170.606 0.000 1 520 55 55 SER CA C 59.484 0.018 1 521 55 55 SER CB C 64.529 0.116 1 522 55 55 SER H H 7.948 0.014 1 523 55 55 SER HA H 4.408 0.008 1 524 55 55 SER HB2 H 4.649 0.011 2 525 55 55 SER HB3 H 4.412 0.011 2 526 55 55 SER N N 110.618 0.086 1 527 56 56 ARG C C 176.293 0.000 1 528 56 56 ARG CA C 56.246 0.070 1 529 56 56 ARG CB C 30.774 0.138 1 530 56 56 ARG CD C 43.432 0.000 1 531 56 56 ARG CG C 27.603 0.000 1 532 56 56 ARG H H 7.053 0.011 1 533 56 56 ARG HA H 4.632 0.025 1 534 56 56 ARG HB2 H 1.924 0.021 2 535 56 56 ARG HB3 H 1.605 0.013 2 536 56 56 ARG N N 119.081 0.076 1 537 57 57 TRP C C 171.332 0.000 1 538 57 57 TRP CA C 57.317 0.090 1 539 57 57 TRP CB C 32.286 0.173 1 540 57 57 TRP H H 8.625 0.013 1 541 57 57 TRP HA H 4.772 0.007 1 542 57 57 TRP HB2 H 2.741 0.014 2 543 57 57 TRP HB3 H 2.862 0.016 2 544 57 57 TRP HE1 H 6.726 0.011 1 545 57 57 TRP N N 127.009 0.108 1 546 58 58 ASN C C 174.960 0.000 1 547 58 58 ASN CA C 52.238 0.071 1 548 58 58 ASN CB C 42.912 0.062 1 549 58 58 ASN H H 8.866 0.012 1 550 58 58 ASN HA H 5.616 0.007 1 551 58 58 ASN HB2 H 2.599 0.012 2 552 58 58 ASN HB3 H 2.469 0.018 2 553 58 58 ASN N N 120.343 0.066 1 554 59 59 CYS C C 171.110 0.000 1 555 59 59 CYS CA C 55.321 0.080 1 556 59 59 CYS CB C 51.047 0.112 1 557 59 59 CYS H H 9.326 0.014 1 558 59 59 CYS HA H 5.551 0.010 1 559 59 59 CYS HB2 H 1.935 0.019 2 560 59 59 CYS HB3 H 2.738 0.015 2 561 59 59 CYS N N 119.000 0.061 1 562 60 60 LEU C C 175.977 0.000 1 563 60 60 LEU CA C 54.020 0.098 1 564 60 60 LEU CB C 43.714 0.037 1 565 60 60 LEU H H 8.311 0.027 1 566 60 60 LEU HA H 5.034 0.009 1 567 60 60 LEU HB2 H 1.837 0.013 2 568 60 60 LEU HB3 H 1.704 0.030 2 569 60 60 LEU N N 126.616 0.142 1 570 61 61 PHE C C 175.464 0.000 1 571 61 61 PHE CA C 56.757 0.055 1 572 61 61 PHE CB C 43.544 0.255 1 573 61 61 PHE H H 9.358 0.016 1 574 61 61 PHE HA H 5.920 0.014 1 575 61 61 PHE HB2 H 3.022 0.015 2 576 61 61 PHE HB3 H 3.447 0.010 2 577 61 61 PHE HD1 H 7.318 0.017 3 578 61 61 PHE HD2 H 7.318 0.017 3 579 61 61 PHE HE1 H 7.085 0.018 3 580 61 61 PHE HE2 H 7.085 0.018 3 581 61 61 PHE HZ H 7.094 0.009 1 582 61 61 PHE N N 125.613 0.114 1 583 62 62 ARG C C 173.900 0.000 1 584 62 62 ARG CA C 55.040 0.117 1 585 62 62 ARG CB C 35.911 0.070 1 586 62 62 ARG H H 9.517 0.018 1 587 62 62 ARG HA H 6.259 0.007 1 588 62 62 ARG HB2 H 2.080 0.014 2 589 62 62 ARG HB3 H 1.773 0.013 2 590 62 62 ARG N N 117.579 0.137 1 591 63 63 GLN C C 173.781 0.000 1 592 63 63 GLN CA C 55.318 0.000 1 593 63 63 GLN H H 8.780 0.014 1 594 63 63 GLN HA H 4.789 0.007 1 595 63 63 GLN N N 113.330 0.147 1 596 64 64 GLY C C 175.755 0.000 1 597 64 64 GLY CA C 43.327 0.145 1 598 64 64 GLY H H 8.857 0.011 1 599 64 64 GLY HA2 H 3.754 0.017 2 600 64 64 GLY HA3 H 4.519 0.011 2 601 64 64 GLY N N 106.975 0.086 1 602 65 65 ILE CA C 62.633 0.096 1 603 65 65 ILE CB C 37.192 0.103 1 604 65 65 ILE CD1 C 12.633 0.100 1 605 65 65 ILE CG1 C 28.114 0.056 1 606 65 65 ILE CG2 C 16.880 0.059 1 607 65 65 ILE H H 8.837 0.007 1 608 65 65 ILE HA H 3.930 0.009 1 609 65 65 ILE HB H 1.753 0.007 1 610 65 65 ILE HD1 H 0.927 0.033 1 611 65 65 ILE HG12 H 1.270 0.005 1 612 65 65 ILE HG13 H 1.270 0.005 1 613 65 65 ILE HG2 H 0.951 0.018 1 614 65 65 ILE N N 123.724 0.097 1 615 68 68 LYS C C 176.310 0.000 1 616 68 68 LYS CA C 59.343 0.000 1 617 68 68 LYS CB C 32.879 0.056 1 618 68 68 LYS HA H 3.878 0.010 1 619 68 68 LYS HB2 H 1.802 0.018 2 620 68 68 LYS HB3 H 1.451 0.016 2 621 69 69 PHE C C 176.000 0.000 1 622 69 69 PHE CA C 57.037 0.124 1 623 69 69 PHE CB C 40.519 0.089 1 624 69 69 PHE H H 8.155 0.016 1 625 69 69 PHE HA H 5.603 0.010 1 626 69 69 PHE HB2 H 2.850 0.012 2 627 69 69 PHE HB3 H 2.762 0.011 2 628 69 69 PHE N N 116.984 0.093 1 629 70 70 PHE C C 174.746 0.000 1 630 70 70 PHE CA C 55.674 0.073 1 631 70 70 PHE CB C 43.911 0.077 1 632 70 70 PHE H H 9.596 0.014 1 633 70 70 PHE HA H 6.701 0.011 1 634 70 70 PHE HB2 H 3.320 0.010 2 635 70 70 PHE HB3 H 3.154 0.017 2 636 70 70 PHE HD1 H 7.216 0.008 3 637 70 70 PHE HD2 H 7.216 0.008 3 638 70 70 PHE HE1 H 7.368 0.012 3 639 70 70 PHE HE2 H 7.368 0.012 3 640 70 70 PHE N N 116.442 0.052 1 641 71 71 THR C C 171.065 0.000 1 642 71 71 THR CA C 62.372 0.095 1 643 71 71 THR CB C 68.690 0.175 1 644 71 71 THR CG2 C 19.483 0.058 1 645 71 71 THR H H 9.080 0.013 1 646 71 71 THR HA H 4.439 0.014 1 647 71 71 THR HB H 4.149 0.013 1 648 71 71 THR HG2 H 0.396 0.014 1 649 71 71 THR N N 113.026 0.109 1 650 72 72 GLU C C 175.133 0.000 1 651 72 72 GLU CA C 55.084 0.059 1 652 72 72 GLU CB C 32.433 0.041 1 653 72 72 GLU CG C 36.745 0.000 1 654 72 72 GLU H H 8.303 0.016 1 655 72 72 GLU HA H 5.423 0.012 1 656 72 72 GLU HB2 H 1.971 0.019 2 657 72 72 GLU HB3 H 2.105 0.015 2 658 72 72 GLU HG2 H 2.181 0.000 1 659 72 72 GLU HG3 H 2.181 0.000 1 660 72 72 GLU N N 126.899 0.144 1 661 73 73 VAL C C 174.393 0.000 1 662 73 73 VAL CA C 59.239 0.079 1 663 73 73 VAL CB C 36.029 0.108 1 664 73 73 VAL CG1 C 21.442 0.000 2 665 73 73 VAL CG2 C 21.193 0.027 2 666 73 73 VAL H H 8.915 0.013 1 667 73 73 VAL HA H 4.467 0.012 1 668 73 73 VAL HB H 2.012 0.012 1 669 73 73 VAL HG1 H 0.773 0.017 2 670 73 73 VAL HG2 H 0.921 0.033 2 671 73 73 VAL N N 120.407 0.060 1 672 74 74 GLU C C 173.995 0.000 1 673 74 74 GLU CA C 55.917 0.097 1 674 74 74 GLU CB C 29.604 0.169 1 675 74 74 GLU CG C 37.065 0.043 1 676 74 74 GLU H H 8.750 0.019 1 677 74 74 GLU HA H 4.766 0.012 1 678 74 74 GLU HB2 H 1.855 0.024 2 679 74 74 GLU HB3 H 2.027 0.005 2 680 74 74 GLU HG2 H 2.139 0.008 2 681 74 74 GLU HG3 H 2.147 0.001 2 682 74 74 GLU N N 127.861 0.098 1 683 75 75 ALA C C 175.100 0.000 1 684 75 75 ALA CA C 52.798 0.078 1 685 75 75 ALA CB C 21.014 0.066 1 686 75 75 ALA H H 8.073 0.013 1 687 75 75 ALA HA H 4.070 0.008 1 688 75 75 ALA HB H 1.255 0.011 1 689 75 75 ALA N N 130.811 0.077 1 690 76 76 TYR C C 172.999 0.000 1 691 76 76 TYR CA C 59.788 0.083 1 692 76 76 TYR CB C 42.124 0.044 1 693 76 76 TYR H H 7.378 0.014 1 694 76 76 TYR HA H 4.327 0.011 1 695 76 76 TYR HB2 H 2.865 0.019 2 696 76 76 TYR HB3 H 2.866 0.021 2 697 76 76 TYR HD1 H 7.210 0.019 3 698 76 76 TYR HD2 H 7.210 0.019 3 699 76 76 TYR HE1 H 7.309 0.005 3 700 76 76 TYR HE2 H 7.309 0.005 3 701 76 76 TYR N N 111.974 0.052 1 702 77 77 ARG CA C 51.654 0.000 1 703 77 77 ARG CB C 31.558 0.000 1 704 77 77 ARG H H 7.837 0.029 1 705 77 77 ARG HA H 4.680 0.016 1 706 77 77 ARG HB2 H 1.580 0.027 2 707 77 77 ARG HB3 H 1.578 0.027 2 708 77 77 ARG HG2 H 1.364 0.008 2 709 77 77 ARG HG3 H 1.430 0.000 2 710 77 77 ARG N N 129.133 0.121 1 711 78 78 PRO C C 174.759 0.000 1 712 78 78 PRO CA C 62.280 0.070 1 713 78 78 PRO CB C 32.621 0.038 1 714 78 78 PRO HA H 4.157 0.025 1 715 78 78 PRO HB2 H 1.648 0.009 2 716 78 78 PRO HB3 H 2.443 0.005 2 717 79 79 ASP C C 175.796 0.000 1 718 79 79 ASP CA C 52.801 0.095 1 719 79 79 ASP CB C 41.321 0.049 1 720 79 79 ASP H H 9.607 0.013 1 721 79 79 ASP HA H 4.613 0.017 1 722 79 79 ASP HB2 H 2.565 0.016 2 723 79 79 ASP HB3 H 3.070 0.010 2 724 79 79 ASP N N 124.409 0.070 1 725 80 80 LEU C C 178.651 0.000 1 726 80 80 LEU CA C 56.955 0.087 1 727 80 80 LEU CB C 40.684 0.080 1 728 80 80 LEU CG C 24.696 0.000 1 729 80 80 LEU H H 7.960 0.011 1 730 80 80 LEU HA H 4.009 0.008 1 731 80 80 LEU HB2 H 1.702 0.016 2 732 80 80 LEU HB3 H 1.478 0.013 2 733 80 80 LEU N N 122.435 0.096 1 734 81 81 LYS C C 176.414 0.000 1 735 81 81 LYS CA C 57.798 0.051 1 736 81 81 LYS CB C 31.134 0.122 1 737 81 81 LYS CG C 25.311 0.000 1 738 81 81 LYS H H 8.866 0.020 1 739 81 81 LYS HA H 4.080 0.012 1 740 81 81 LYS HB2 H 1.853 0.009 2 741 81 81 LYS HB3 H 1.717 0.014 2 742 81 81 LYS N N 114.759 0.094 1 743 82 82 HIS CA C 52.833 0.076 1 744 82 82 HIS CB C 28.943 0.033 1 745 82 82 HIS H H 8.610 0.014 1 746 82 82 HIS HA H 5.079 0.007 1 747 82 82 HIS HB2 H 2.995 0.011 2 748 82 82 HIS HB3 H 3.138 0.006 2 749 82 82 HIS HD1 H 6.954 0.000 1 750 82 82 HIS HE1 H 7.766 0.000 1 751 82 82 HIS N N 117.581 0.101 1 752 83 83 PRO C C 176.540 0.000 1 753 83 83 PRO CA C 63.227 0.087 1 754 83 83 PRO CB C 31.893 0.000 1 755 83 83 PRO HA H 4.317 0.017 1 756 83 83 PRO HB2 H 1.810 0.016 2 757 83 83 PRO HB3 H 2.073 0.006 2 758 84 84 LEU C C 176.380 0.000 1 759 84 84 LEU CA C 53.813 0.044 1 760 84 84 LEU CB C 43.322 0.068 1 761 84 84 LEU CG C 25.531 0.000 1 762 84 84 LEU H H 8.992 0.010 1 763 84 84 LEU HA H 4.763 0.017 1 764 84 84 LEU HB2 H 2.307 0.006 2 765 84 84 LEU HB3 H 1.379 0.008 2 766 84 84 LEU N N 125.001 0.079 1 767 85 85 CYS C C 176.753 0.000 1 768 85 85 CYS CA C 54.234 0.113 1 769 85 85 CYS CB C 45.809 0.070 1 770 85 85 CYS H H 8.055 0.008 1 771 85 85 CYS HA H 4.876 0.029 1 772 85 85 CYS HB2 H 2.797 0.020 2 773 85 85 CYS HB3 H 3.320 0.010 2 774 85 85 CYS N N 114.119 0.047 1 775 86 86 GLY C C 173.409 0.000 1 776 86 86 GLY CA C 47.464 0.129 1 777 86 86 GLY H H 8.070 0.017 1 778 86 86 GLY HA2 H 3.676 0.012 2 779 86 86 GLY HA3 H 3.740 0.019 2 780 86 86 GLY N N 108.711 0.131 1 781 87 87 LYS CA C 53.602 0.117 1 782 87 87 LYS CB C 34.088 0.102 1 783 87 87 LYS H H 6.067 0.031 1 784 87 87 LYS HA H 4.484 0.015 1 785 87 87 LYS HB2 H 1.727 0.024 2 786 87 87 LYS HB3 H 1.718 0.025 2 787 87 87 LYS N N 115.254 0.076 1 788 88 88 ARG C C 173.903 0.000 1 789 88 88 ARG CA C 55.091 0.070 1 790 88 88 ARG CB C 33.052 0.113 1 791 88 88 ARG CD C 43.504 0.000 1 792 88 88 ARG CG C 28.002 0.000 1 793 88 88 ARG H H 8.256 0.010 1 794 88 88 ARG HA H 5.249 0.008 1 795 88 88 ARG HB2 H 1.586 0.013 2 796 88 88 ARG HB3 H 1.589 0.014 2 797 88 88 ARG N N 122.617 0.095 1 798 89 89 TYR C C 174.059 0.000 1 799 89 89 TYR CA C 55.958 0.033 1 800 89 89 TYR CB C 40.779 0.129 1 801 89 89 TYR H H 8.977 0.015 1 802 89 89 TYR HA H 4.971 0.022 1 803 89 89 TYR HB2 H 3.114 0.028 2 804 89 89 TYR HB3 H 2.899 0.033 2 805 89 89 TYR N N 126.679 0.085 1 806 90 90 GLU C C 175.178 0.000 1 807 90 90 GLU CA C 54.657 0.069 1 808 90 90 GLU CB C 32.856 0.143 1 809 90 90 GLU CG C 36.688 0.000 1 810 90 90 GLU H H 8.755 0.011 1 811 90 90 GLU HA H 5.326 0.009 1 812 90 90 GLU HB2 H 1.919 0.032 2 813 90 90 GLU HB3 H 1.955 0.012 2 814 90 90 GLU HG2 H 1.751 0.015 1 815 90 90 GLU HG3 H 1.752 0.011 1 816 90 90 GLU N N 121.544 0.093 1 817 91 91 LEU C C 174.382 0.000 1 818 91 91 LEU CA C 53.412 0.031 1 819 91 91 LEU CB C 43.666 0.057 1 820 91 91 LEU CG C 25.907 0.000 1 821 91 91 LEU H H 9.688 0.019 1 822 91 91 LEU HA H 5.483 0.012 1 823 91 91 LEU HB2 H 1.167 0.009 2 824 91 91 LEU HB3 H 1.962 0.013 2 825 91 91 LEU N N 129.772 0.101 1 826 92 92 SER C C 173.231 0.000 1 827 92 92 SER CA C 54.945 0.090 1 828 92 92 SER CB C 64.523 0.061 1 829 92 92 SER H H 9.072 0.017 1 830 92 92 SER HA H 5.328 0.008 1 831 92 92 SER HB2 H 3.614 0.007 2 832 92 92 SER HB3 H 3.617 0.012 2 833 92 92 SER N N 115.602 0.082 1 834 93 93 ALA CA C 51.802 0.145 1 835 93 93 ALA CB C 21.177 0.044 1 836 93 93 ALA H H 8.598 0.014 1 837 93 93 ALA HA H 4.605 0.011 1 838 93 93 ALA HB H 1.416 0.011 1 839 93 93 ALA N N 126.780 0.091 1 840 94 94 ARG C C 175.895 0.000 1 841 94 94 ARG CA C 54.706 0.072 1 842 94 94 ARG CB C 33.156 0.139 1 843 94 94 ARG CD C 43.164 0.000 1 844 94 94 ARG CG C 27.341 0.000 1 845 94 94 ARG H H 8.174 0.011 1 846 94 94 ARG HA H 4.778 0.012 1 847 94 94 ARG HB2 H 2.315 0.010 2 848 94 94 ARG HB3 H 2.203 0.006 2 849 94 94 ARG N N 123.830 0.071 1 850 95 95 MET C C 176.880 0.000 1 851 95 95 MET CA C 57.244 0.067 1 852 95 95 MET CB C 30.279 0.121 1 853 95 95 MET CG C 31.819 0.000 1 854 95 95 MET H H 9.363 0.011 1 855 95 95 MET HA H 4.090 0.006 1 856 95 95 MET HB2 H 1.974 0.006 2 857 95 95 MET HB3 H 2.130 0.013 2 858 95 95 MET HG2 H 2.633 0.006 2 859 95 95 MET HG3 H 2.677 0.013 2 860 95 95 MET N N 118.344 0.061 1 861 96 96 ASP C C 176.575 0.000 1 862 96 96 ASP CA C 54.668 0.037 1 863 96 96 ASP CB C 39.864 0.051 1 864 96 96 ASP H H 9.536 0.013 1 865 96 96 ASP HA H 4.754 0.033 1 866 96 96 ASP HB2 H 2.642 0.009 2 867 96 96 ASP HB3 H 2.756 0.009 2 868 96 96 ASP N N 111.181 0.070 1 869 97 97 ALA C C 175.446 0.000 1 870 97 97 ALA CA C 51.565 0.133 1 871 97 97 ALA CB C 20.747 0.064 1 872 97 97 ALA H H 7.487 0.017 1 873 97 97 ALA HA H 4.010 0.033 1 874 97 97 ALA HB H 0.973 0.012 1 875 97 97 ALA N N 120.578 0.045 1 876 98 98 ILE C C 175.315 0.000 1 877 98 98 ILE CA C 58.184 0.053 1 878 98 98 ILE CB C 36.619 0.117 1 879 98 98 ILE CD1 C 9.449 0.144 1 880 98 98 ILE CG1 C 26.681 0.029 1 881 98 98 ILE CG2 C 17.787 0.071 1 882 98 98 ILE H H 7.578 0.014 1 883 98 98 ILE HA H 4.598 0.014 1 884 98 98 ILE HB H 1.490 0.018 1 885 98 98 ILE HD1 H -0.240 0.010 1 886 98 98 ILE HG12 H 0.680 0.021 2 887 98 98 ILE HG13 H 0.574 0.017 2 888 98 98 ILE HG2 H 0.557 0.012 1 889 98 98 ILE N N 116.429 0.072 1 890 99 99 TYR C C 174.694 0.000 1 891 99 99 TYR CA C 56.990 0.085 1 892 99 99 TYR CB C 40.241 0.042 1 893 99 99 TYR H H 9.512 0.015 1 894 99 99 TYR HA H 4.935 0.012 1 895 99 99 TYR HB2 H 3.066 0.022 2 896 99 99 TYR HB3 H 2.418 0.012 2 897 99 99 TYR N N 129.319 0.074 1 898 100 100 PHE C C 174.091 0.000 1 899 100 100 PHE CA C 55.268 0.056 1 900 100 100 PHE CB C 44.700 0.118 1 901 100 100 PHE H H 9.334 0.014 1 902 100 100 PHE HA H 5.806 0.014 1 903 100 100 PHE HB2 H 2.959 0.017 2 904 100 100 PHE HB3 H 2.960 0.017 2 905 100 100 PHE N N 122.573 0.082 1 906 101 101 LYS C C 173.469 0.000 1 907 101 101 LYS CA C 55.386 0.000 1 908 101 101 LYS CB C 37.550 0.094 1 909 101 101 LYS CD C 29.689 0.000 1 910 101 101 LYS CG C 24.654 0.000 1 911 101 101 LYS H H 8.872 0.016 1 912 101 101 LYS HA H 4.495 0.016 1 913 101 101 LYS HB2 H 1.762 0.015 2 914 101 101 LYS HB3 H 1.529 0.009 2 915 101 101 LYS N N 130.268 0.060 1 916 102 102 MET CA C 54.590 0.014 1 917 102 102 MET CB C 34.060 0.000 1 918 102 102 MET H H 8.323 0.015 1 919 102 102 MET HA H 4.728 0.014 1 920 102 102 MET HB2 H 2.052 0.010 2 921 102 102 MET HB3 H 1.806 0.013 2 922 102 102 MET HG2 H 2.230 0.000 2 923 102 102 MET HG3 H 2.373 0.008 2 924 102 102 MET N N 123.413 0.086 1 925 103 103 ASP C C 175.085 0.000 1 926 103 103 ASP CA C 54.626 0.109 1 927 103 103 ASP CB C 39.592 0.082 1 928 103 103 ASP H H 8.266 0.022 1 929 103 103 ASP HA H 4.403 0.018 1 930 103 103 ASP HB2 H 2.961 0.012 2 931 103 103 ASP HB3 H 2.955 0.011 2 932 103 103 ASP N N 122.596 0.096 1 933 104 104 GLU C C 173.456 0.000 1 934 104 104 GLU CA C 56.972 0.088 1 935 104 104 GLU CB C 28.654 0.052 1 936 104 104 GLU CG C 36.035 0.066 1 937 104 104 GLU H H 8.743 0.013 1 938 104 104 GLU HA H 4.260 0.009 1 939 104 104 GLU HB2 H 2.196 0.011 2 940 104 104 GLU HB3 H 1.963 0.016 2 941 104 104 GLU HG2 H 2.325 0.011 1 942 104 104 GLU HG3 H 2.325 0.011 1 943 104 104 GLU N N 117.734 0.087 1 944 105 105 ARG CA C 55.320 0.000 1 945 105 105 ARG CB C 28.168 0.000 1 946 105 105 ARG H H 8.182 0.010 1 947 105 105 ARG HA H 4.447 0.000 1 948 105 105 ARG HB2 H 2.001 0.003 2 949 105 105 ARG HB3 H 1.934 0.000 2 950 105 105 ARG HD2 H 3.229 0.000 1 951 105 105 ARG HD3 H 3.229 0.000 1 952 105 105 ARG HG2 H 1.807 0.002 1 953 105 105 ARG HG3 H 1.807 0.002 1 954 105 105 ARG N N 122.139 0.078 1 955 107 107 PRO C C 176.141 0.000 1 956 107 107 PRO CA C 62.637 0.046 1 957 107 107 PRO CB C 32.712 0.024 1 958 107 107 PRO HA H 4.602 0.010 1 959 107 107 PRO HB2 H 1.872 0.011 2 960 107 107 PRO HB3 H 2.331 0.022 2 961 108 108 GLN CA C 52.009 0.075 1 962 108 108 GLN CB C 31.132 0.089 1 963 108 108 GLN CG C 33.223 0.092 1 964 108 108 GLN H H 8.649 0.011 1 965 108 108 GLN HA H 4.997 0.012 1 966 108 108 GLN HB2 H 1.961 0.051 2 967 108 108 GLN HB3 H 2.169 0.008 2 968 108 108 GLN HG2 H 2.532 0.020 2 969 108 108 GLN HG3 H 2.409 0.022 2 970 108 108 GLN N N 120.522 0.084 1 971 109 109 PRO C C 173.466 0.000 1 972 109 109 PRO CA C 62.746 0.048 1 973 109 109 PRO CB C 30.463 0.093 1 974 109 109 PRO HA H 3.237 0.014 1 975 109 109 PRO HB2 H 1.168 0.007 2 976 109 109 PRO HB3 H 1.448 0.036 2 977 110 110 LEU C C 175.487 0.000 1 978 110 110 LEU CA C 55.010 0.046 1 979 110 110 LEU CB C 43.703 0.038 1 980 110 110 LEU CG C 24.034 0.000 1 981 110 110 LEU H H 8.911 0.013 1 982 110 110 LEU HA H 4.439 0.019 1 983 110 110 LEU HB2 H 1.480 0.021 2 984 110 110 LEU HB3 H 1.355 0.009 2 985 110 110 LEU N N 125.987 0.056 1 986 111 111 ASN C C 173.572 0.000 1 987 111 111 ASN CA C 52.618 0.026 1 988 111 111 ASN CB C 41.716 0.074 1 989 111 111 ASN H H 6.881 0.015 1 990 111 111 ASN HA H 4.757 0.015 1 991 111 111 ASN HB2 H 2.123 0.012 2 992 111 111 ASN HB3 H 2.668 0.012 2 993 111 111 ASN N N 113.779 0.062 1 994 112 112 LYS C C 176.106 0.000 1 995 112 112 LYS CA C 55.290 0.092 1 996 112 112 LYS CB C 33.851 0.085 1 997 112 112 LYS CG C 24.964 0.000 1 998 112 112 LYS H H 8.253 0.016 1 999 112 112 LYS HA H 4.225 0.020 1 1000 112 112 LYS HB2 H 2.015 0.018 2 1001 112 112 LYS HB3 H 1.718 0.008 2 1002 112 112 LYS N N 120.615 0.093 1 1003 113 113 TRP C C 176.015 0.000 1 1004 113 113 TRP CA C 57.106 0.082 1 1005 113 113 TRP CB C 30.466 0.089 1 1006 113 113 TRP H H 7.200 0.021 1 1007 113 113 TRP HA H 4.207 0.023 1 1008 113 113 TRP HB2 H 2.985 0.023 2 1009 113 113 TRP HB3 H 3.264 0.014 2 1010 113 113 TRP HE1 H 10.372 0.012 1 1011 113 113 TRP N N 120.100 2.835 1 1012 114 114 ARG C C 173.480 0.000 1 1013 114 114 ARG CA C 54.807 0.054 1 1014 114 114 ARG CB C 32.625 0.087 1 1015 114 114 ARG CD C 43.843 0.000 1 1016 114 114 ARG CG C 26.212 0.000 1 1017 114 114 ARG H H 9.218 0.010 1 1018 114 114 ARG HA H 4.783 0.010 1 1019 114 114 ARG HB2 H 1.753 0.013 2 1020 114 114 ARG HB3 H 1.182 0.011 2 1021 114 114 ARG N N 123.509 0.034 1 1022 115 115 SER CA C 59.677 0.065 1 1023 115 115 SER CB C 65.930 0.057 1 1024 115 115 SER H H 7.688 0.014 1 1025 115 115 SER HA H 4.775 0.022 1 1026 115 115 SER HB2 H 3.655 0.017 2 1027 115 115 SER HB3 H 3.681 0.035 2 1028 115 115 SER N N 115.707 0.082 1 stop_ save_