data_17381 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for a putative surface protein ; _BMRB_accession_number 17381 _BMRB_flat_file_name bmr17381.str _Entry_type original _Submission_date 2010-12-24 _Accession_date 2010-12-24 _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 Wang Tao . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 399 "13C chemical shifts" 228 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-29 original author . stop_ _Original_release_date 2012-02-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H and 15N Assigned Chemical Shifts for a putative surface protein' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Tao . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'putative surface protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'putative surface protein' $putative_surface_protein 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_putative_surface_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common putative_surface_protein _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; SPKTILGIEVSQEPKKDYLV GDSLDLSEGRFAVAYSNDTM EEHSFTDEGVEISGYDAQKT GRQTLTLHYQGHEVSFDVLV SPKAALNDELEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 SER 2 PRO 3 LYS 4 THR 5 ILE 6 LEU 7 GLY 8 ILE 9 GLU 10 VAL 11 SER 12 GLN 13 GLU 14 PRO 15 LYS 16 LYS 17 ASP 18 TYR 19 LEU 20 VAL 21 GLY 22 ASP 23 SER 24 LEU 25 ASP 26 LEU 27 SER 28 GLU 29 GLY 30 ARG 31 PHE 32 ALA 33 VAL 34 ALA 35 TYR 36 SER 37 ASN 38 ASP 39 THR 40 MET 41 GLU 42 GLU 43 HIS 44 SER 45 PHE 46 THR 47 ASP 48 GLU 49 GLY 50 VAL 51 GLU 52 ILE 53 SER 54 GLY 55 TYR 56 ASP 57 ALA 58 GLN 59 LYS 60 THR 61 GLY 62 ARG 63 GLN 64 THR 65 LEU 66 THR 67 LEU 68 HIS 69 TYR 70 GLN 71 GLY 72 HIS 73 GLU 74 VAL 75 SER 76 PHE 77 ASP 78 VAL 79 LEU 80 VAL 81 SER 82 PRO 83 LYS 84 ALA 85 ALA 86 LEU 87 ASN 88 ASP 89 GLU 90 LEU 91 GLU 92 HIS 93 HIS 94 HIS 95 HIS 96 HIS 97 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2L7Y "Solution Structure Of A Putative Surface Protein" 100.00 98 100.00 100.00 5.42e-63 EMBL CEX10252 "endo-beta-N-acetylglucosaminidase [Streptococcus pneumoniae]" 91.75 866 97.75 98.88 5.73e-51 EMBL CIR31810 "endo-beta-N-acetylglucosaminidase [Streptococcus pneumoniae]" 91.75 533 97.75 98.88 2.31e-52 EMBL CIV87805 "endo-beta-N-acetylglucosaminidase [Streptococcus pneumoniae]" 91.75 211 97.75 98.88 2.66e-55 EMBL CKF09277 "endo-beta-N-acetylglucosaminidase [Streptococcus pneumoniae]" 91.75 533 97.75 98.88 3.50e-52 EMBL CKH75363 "endo-beta-N-acetylglucosaminidase [Streptococcus pneumoniae]" 91.75 211 97.75 98.88 2.24e-55 GB EHD61255 "LPXTG-motif cell wall anchor domain protein [Streptococcus pneumoniae GA41410]" 65.98 489 98.44 100.00 6.59e-35 GB EJG57305 "LPXTG-motif cell wall anchor domain protein [Streptococcus pneumoniae 2080076]" 65.98 489 98.44 100.00 6.27e-35 REF WP_055387523 "hypothetical protein [Streptococcus pneumoniae]" 91.75 866 97.75 98.88 5.73e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $putative_surface_protein 'Streptococcus pneumoniae' 1313 Bacteria . Streptococcus pneumoniae 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 $putative_surface_protein 'recombinant technology' . Escherichia coli . pET-22(b+) 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 $putative_surface_protein 0.7 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _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_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 100 . mM pH 6.5 . pH pressure 1 . atm temperature 293 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-13C NOESY' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'putative surface protein' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO HA H 4.426 0.000 1 2 2 2 PRO HB2 H 2.260 0.009 2 3 2 2 PRO HB3 H 1.833 0.024 2 4 2 2 PRO HG2 H 1.940 0.016 2 5 2 2 PRO HG3 H 1.940 0.016 2 6 2 2 PRO CA C 63.053 0.161 1 7 2 2 PRO CB C 32.185 0.088 1 8 2 2 PRO CG C 27.787 0.000 1 9 2 2 PRO CD C 50.559 0.000 1 10 3 3 LYS H H 8.460 0.005 1 11 3 3 LYS HA H 4.208 0.004 1 12 3 3 LYS HB2 H 1.616 0.015 2 13 3 3 LYS HB3 H 1.616 0.015 2 14 3 3 LYS HG2 H 1.101 0.007 2 15 3 3 LYS HG3 H 1.010 0.019 2 16 3 3 LYS HD2 H 1.873 0.005 2 17 3 3 LYS HD3 H 1.873 0.005 2 18 3 3 LYS CA C 56.095 0.078 1 19 3 3 LYS CB C 33.225 0.202 1 20 3 3 LYS CG C 24.377 0.000 1 21 3 3 LYS CD C 29.404 0.000 1 22 3 3 LYS N N 122.412 0.126 1 23 4 4 THR H H 8.910 0.019 1 24 4 4 THR HA H 4.712 0.007 1 25 4 4 THR HB H 4.177 0.006 1 26 4 4 THR HG2 H 1.172 0.010 1 27 4 4 THR CA C 60.400 0.104 1 28 4 4 THR CB C 71.286 0.034 1 29 4 4 THR CG2 C 21.825 0.000 1 30 4 4 THR N N 117.267 0.030 1 31 5 5 ILE H H 8.763 0.005 1 32 5 5 ILE HA H 3.759 0.009 1 33 5 5 ILE HB H 1.352 0.019 1 34 5 5 ILE HG2 H 0.052 0.004 4 35 5 5 ILE CA C 62.707 0.076 1 36 5 5 ILE CB C 39.064 0.144 1 37 5 5 ILE CG1 C 28.882 0.000 1 38 5 5 ILE CG2 C 16.147 0.000 1 39 5 5 ILE CD1 C 14.168 0.000 1 40 5 5 ILE N N 124.469 0.031 1 41 6 6 LEU H H 9.308 0.007 1 42 6 6 LEU HA H 4.356 0.008 1 43 6 6 LEU HB2 H 1.429 0.012 2 44 6 6 LEU HB3 H 1.429 0.012 2 45 6 6 LEU HD1 H 0.787 0.015 2 46 6 6 LEU HD2 H 0.787 0.015 2 47 6 6 LEU CA C 55.221 0.079 1 48 6 6 LEU CB C 42.775 0.087 1 49 6 6 LEU CG C 26.350 0.000 1 50 6 6 LEU CD1 C 22.707 0.000 2 51 6 6 LEU CD2 C 22.707 0.000 2 52 6 6 LEU N N 127.416 0.081 1 53 7 7 GLY H H 7.136 0.007 1 54 7 7 GLY HA2 H 4.115 0.007 2 55 7 7 GLY HA3 H 3.831 0.013 2 56 7 7 GLY CA C 44.877 0.251 1 57 7 7 GLY N N 105.743 0.024 1 58 8 8 ILE H H 8.321 0.006 1 59 8 8 ILE HA H 5.444 0.004 1 60 8 8 ILE HB H 0.388 0.011 1 61 8 8 ILE HG2 H 1.211 0.014 4 62 8 8 ILE CA C 59.305 0.140 1 63 8 8 ILE CB C 42.148 0.008 1 64 8 8 ILE CG2 C 18.777 0.000 1 65 8 8 ILE CD1 C 15.062 0.000 1 66 8 8 ILE N N 113.109 0.035 1 67 9 9 GLU H H 8.490 0.007 1 68 9 9 GLU HA H 4.767 0.006 1 69 9 9 GLU HB2 H 1.927 0.012 2 70 9 9 GLU HB3 H 1.927 0.012 2 71 9 9 GLU HG2 H 2.158 0.019 2 72 9 9 GLU HG3 H 2.158 0.019 2 73 9 9 GLU CA C 54.474 0.122 1 74 9 9 GLU CB C 33.785 0.014 1 75 9 9 GLU CG C 35.817 0.081 1 76 9 9 GLU N N 119.502 0.037 1 77 10 10 VAL H H 9.321 0.004 1 78 10 10 VAL HA H 3.969 0.007 1 79 10 10 VAL HB H 2.171 0.005 1 80 10 10 VAL HG1 H 0.986 0.015 2 81 10 10 VAL HG2 H 0.986 0.015 2 82 10 10 VAL CA C 65.188 0.142 1 83 10 10 VAL CB C 31.372 0.151 1 84 10 10 VAL CG1 C 23.105 0.000 2 85 10 10 VAL N N 125.392 0.075 1 86 11 11 SER H H 8.998 0.008 1 87 11 11 SER HA H 4.592 0.004 1 88 11 11 SER HB2 H 3.814 0.002 2 89 11 11 SER HB3 H 3.523 0.005 2 90 11 11 SER CA C 58.350 0.179 1 91 11 11 SER CB C 64.580 0.259 1 92 11 11 SER N N 125.798 0.092 1 93 12 12 GLN H H 7.751 0.008 1 94 12 12 GLN HA H 4.359 0.005 1 95 12 12 GLN HB2 H 1.806 0.022 2 96 12 12 GLN HB3 H 1.806 0.022 2 97 12 12 GLN HG2 H 2.285 0.002 2 98 12 12 GLN HG3 H 2.104 0.013 2 99 12 12 GLN CA C 55.787 0.260 1 100 12 12 GLN CB C 31.617 0.068 1 101 12 12 GLN CG C 34.324 0.000 1 102 12 12 GLN N N 123.552 0.027 1 103 13 13 GLU H H 8.804 0.006 1 104 13 13 GLU CB C 28.890 0.000 1 105 13 13 GLU N N 126.494 0.114 1 106 14 14 PRO HA H 4.109 0.005 1 107 14 14 PRO HB2 H 1.196 0.010 2 108 14 14 PRO HB3 H 1.196 0.010 2 109 14 14 PRO HG2 H 1.475 0.000 2 110 14 14 PRO HG3 H 1.475 0.000 2 111 14 14 PRO HD2 H 2.180 0.010 2 112 14 14 PRO HD3 H 2.180 0.010 2 113 14 14 PRO CA C 60.956 0.112 1 114 14 14 PRO CB C 32.958 0.183 1 115 14 14 PRO CG C 26.129 0.000 1 116 15 15 LYS H H 7.875 0.006 1 117 15 15 LYS HA H 3.874 0.004 1 118 15 15 LYS HB2 H 2.061 0.012 2 119 15 15 LYS HB3 H 1.741 0.016 2 120 15 15 LYS HG2 H 0.602 0.015 2 121 15 15 LYS HG3 H 0.602 0.015 2 122 15 15 LYS CA C 58.765 0.047 1 123 15 15 LYS CB C 32.411 0.153 1 124 15 15 LYS CG C 25.340 0.000 1 125 15 15 LYS N N 120.326 0.061 1 126 16 16 LYS H H 8.493 0.006 1 127 16 16 LYS HA H 4.849 0.015 1 128 16 16 LYS HB2 H 1.985 0.019 2 129 16 16 LYS HB3 H 1.985 0.019 2 130 16 16 LYS HG2 H 1.599 0.010 2 131 16 16 LYS HG3 H 1.599 0.010 2 132 16 16 LYS HD2 H 1.727 0.000 2 133 16 16 LYS HD3 H 1.727 0.000 2 134 16 16 LYS HE2 H 3.003 0.018 2 135 16 16 LYS HE3 H 3.003 0.018 2 136 16 16 LYS CA C 56.392 0.081 1 137 16 16 LYS CB C 34.892 0.142 1 138 16 16 LYS CG C 24.075 0.000 1 139 16 16 LYS CD C 29.746 0.000 1 140 16 16 LYS CE C 42.369 0.000 1 141 16 16 LYS N N 124.935 0.047 1 142 17 17 ASP H H 7.211 0.006 1 143 17 17 ASP HA H 5.212 0.008 1 144 17 17 ASP HB2 H 2.340 0.026 2 145 17 17 ASP CA C 53.570 0.000 1 146 17 17 ASP CB C 42.435 0.053 1 147 17 17 ASP N N 119.940 0.029 1 148 18 18 TYR H H 8.796 0.006 1 149 18 18 TYR HA H 4.618 0.011 1 150 18 18 TYR HB2 H 3.341 0.012 2 151 18 18 TYR HB3 H 2.670 0.015 2 152 18 18 TYR CA C 58.053 0.057 1 153 18 18 TYR CB C 43.339 0.169 1 154 18 18 TYR N N 121.043 0.169 1 155 19 19 LEU H H 9.153 0.006 1 156 19 19 LEU HA H 5.247 0.016 1 157 19 19 LEU HB2 H 1.776 0.034 2 158 19 19 LEU HB3 H 1.271 0.008 2 159 19 19 LEU HD1 H 0.905 0.012 2 160 19 19 LEU HD2 H 0.792 0.011 2 161 19 19 LEU CA C 52.699 0.116 1 162 19 19 LEU CB C 44.091 0.066 1 163 19 19 LEU CG C 27.558 0.000 1 164 19 19 LEU CD1 C 25.802 0.000 2 165 19 19 LEU N N 124.290 0.068 1 166 20 20 VAL H H 7.625 0.008 1 167 20 20 VAL HA H 3.641 0.019 1 168 20 20 VAL HB H 1.711 0.009 1 169 20 20 VAL HG1 H 0.836 0.013 2 170 20 20 VAL HG2 H 0.836 0.013 2 171 20 20 VAL CA C 63.874 0.147 1 172 20 20 VAL CB C 32.187 0.221 1 173 20 20 VAL CG1 C 21.280 0.000 2 174 20 20 VAL CG2 C 23.570 0.000 2 175 20 20 VAL N N 119.067 0.026 1 176 21 21 GLY H H 8.905 0.006 1 177 21 21 GLY HA2 H 4.327 0.005 2 178 21 21 GLY HA3 H 3.295 0.009 2 179 21 21 GLY CA C 44.467 0.055 1 180 21 21 GLY N N 115.330 0.051 1 181 22 22 ASP H H 8.814 0.005 1 182 22 22 ASP HA H 4.609 0.011 1 183 22 22 ASP HB2 H 3.183 0.007 2 184 22 22 ASP HB3 H 2.973 0.008 2 185 22 22 ASP CA C 55.337 0.063 1 186 22 22 ASP CB C 41.916 0.095 1 187 22 22 ASP N N 124.099 0.031 1 188 23 23 SER H H 8.578 0.009 1 189 23 23 SER HA H 4.592 0.006 1 190 23 23 SER HB2 H 3.910 0.017 2 191 23 23 SER HB3 H 3.787 0.005 2 192 23 23 SER CA C 57.629 0.052 1 193 23 23 SER CB C 63.960 0.167 1 194 23 23 SER N N 116.410 0.030 1 195 24 24 LEU H H 8.228 0.004 1 196 24 24 LEU HA H 4.255 0.009 1 197 24 24 LEU HB2 H 1.573 0.027 2 198 24 24 LEU HB3 H 1.573 0.027 2 199 24 24 LEU HG H 1.033 0.011 1 200 24 24 LEU HD1 H 0.841 0.014 2 201 24 24 LEU HD2 H 0.841 0.014 2 202 24 24 LEU CA C 55.291 0.069 1 203 24 24 LEU CB C 42.211 0.090 1 204 24 24 LEU CG C 27.582 0.000 1 205 24 24 LEU CD1 C 26.149 0.000 2 206 24 24 LEU CD2 C 24.707 0.000 2 207 24 24 LEU N N 121.276 0.029 1 208 25 25 ASP H H 8.441 0.011 1 209 25 25 ASP HA H 4.577 0.008 1 210 25 25 ASP HB2 H 2.729 0.016 2 211 25 25 ASP HB3 H 2.729 0.016 2 212 25 25 ASP CA C 53.549 0.111 1 213 25 25 ASP CB C 38.818 0.078 1 214 25 25 ASP N N 119.231 0.060 1 215 26 26 LEU H H 8.324 0.005 1 216 26 26 LEU HA H 4.350 0.005 1 217 26 26 LEU HB2 H 1.764 0.013 2 218 26 26 LEU HB3 H 1.611 0.014 2 219 26 26 LEU HG H 0.584 0.022 1 220 26 26 LEU HD1 H 1.008 0.017 2 221 26 26 LEU HD2 H 0.900 0.009 2 222 26 26 LEU CA C 53.656 0.142 1 223 26 26 LEU CB C 41.115 0.201 1 224 26 26 LEU CG C 26.592 0.000 1 225 26 26 LEU CD1 C 23.163 0.000 2 226 26 26 LEU CD2 C 23.163 0.000 2 227 26 26 LEU N N 121.168 0.046 1 228 27 27 SER H H 8.257 0.005 1 229 27 27 SER HA H 3.929 0.020 1 230 27 27 SER CB C 62.930 0.000 1 231 27 27 SER N N 116.003 0.041 1 232 28 28 GLU H H 8.298 0.005 1 233 28 28 GLU HA H 4.278 0.004 1 234 28 28 GLU HB2 H 2.058 0.022 2 235 28 28 GLU HB3 H 1.633 0.016 2 236 28 28 GLU HG2 H 2.128 0.010 2 237 28 28 GLU HG3 H 2.128 0.010 2 238 28 28 GLU CA C 55.780 0.079 1 239 28 28 GLU CB C 30.549 0.126 1 240 28 28 GLU CG C 36.415 0.000 1 241 28 28 GLU N N 120.215 0.095 1 242 29 29 GLY H H 7.658 0.005 1 243 29 29 GLY HA2 H 3.267 0.012 2 244 29 29 GLY HA3 H 1.743 0.011 2 245 29 29 GLY CA C 44.378 0.130 1 246 29 29 GLY N N 105.496 0.029 1 247 30 30 ARG H H 9.187 0.007 1 248 30 30 ARG HA H 5.314 0.012 1 249 30 30 ARG HB2 H 1.603 0.016 2 250 30 30 ARG HB3 H 1.603 0.016 2 251 30 30 ARG HG2 H 1.348 0.018 2 252 30 30 ARG HG3 H 1.348 0.018 2 253 30 30 ARG HD2 H 3.091 0.014 2 254 30 30 ARG HD3 H 2.794 0.020 2 255 30 30 ARG CA C 54.363 0.064 1 256 30 30 ARG CB C 34.338 0.269 1 257 30 30 ARG CG C 27.014 0.000 1 258 30 30 ARG CD C 43.040 0.000 1 259 30 30 ARG N N 126.357 0.040 1 260 31 31 PHE H H 9.074 0.008 1 261 31 31 PHE HA H 5.475 0.007 1 262 31 31 PHE HB2 H 2.900 0.010 2 263 31 31 PHE HB3 H 2.596 0.010 2 264 31 31 PHE CA C 55.395 0.122 1 265 31 31 PHE CB C 41.670 0.092 1 266 31 31 PHE N N 119.500 0.026 1 267 32 32 ALA H H 9.476 0.007 1 268 32 32 ALA HA H 5.001 0.012 1 269 32 32 ALA HB H 1.245 0.007 1 270 32 32 ALA CA C 50.076 0.080 1 271 32 32 ALA CB C 21.889 0.256 1 272 32 32 ALA N N 123.554 0.039 1 273 33 33 VAL H H 9.010 0.004 1 274 33 33 VAL HA H 4.282 0.006 1 275 33 33 VAL HB H 1.997 0.017 1 276 33 33 VAL HG1 H 0.893 0.012 2 277 33 33 VAL HG2 H 0.381 0.006 2 278 33 33 VAL CA C 61.007 0.119 1 279 33 33 VAL CB C 33.214 0.250 1 280 33 33 VAL CG1 C 22.639 0.000 2 281 33 33 VAL N N 123.669 0.035 1 282 34 34 ALA H H 8.260 0.007 1 283 34 34 ALA HA H 4.900 0.009 1 284 34 34 ALA HB H 1.282 0.014 1 285 34 34 ALA CA C 50.789 0.109 1 286 34 34 ALA CB C 20.298 0.267 1 287 34 34 ALA N N 129.295 0.021 1 288 35 35 TYR H H 8.775 0.004 1 289 35 35 TYR HA H 5.424 0.009 1 290 35 35 TYR HB2 H 3.111 0.013 2 291 35 35 TYR HB3 H 2.860 0.009 2 292 35 35 TYR CA C 57.622 0.056 1 293 35 35 TYR CB C 42.266 0.098 1 294 35 35 TYR N N 120.004 0.077 1 295 36 36 SER H H 9.393 0.005 1 296 36 36 SER HA H 4.191 0.011 1 297 36 36 SER HB2 H 3.845 0.016 2 298 36 36 SER HB3 H 3.845 0.016 2 299 36 36 SER CA C 60.453 0.067 1 300 36 36 SER CB C 62.995 0.034 1 301 36 36 SER N N 115.138 0.032 1 302 37 37 ASN H H 7.731 0.004 1 303 37 37 ASN HA H 4.873 0.009 1 304 37 37 ASN HB2 H 3.189 0.012 2 305 37 37 ASN HB3 H 2.604 0.006 2 306 37 37 ASN CA C 51.967 0.250 1 307 37 37 ASN CB C 37.153 0.081 1 308 37 37 ASN N N 121.102 0.065 1 309 38 38 ASP H H 8.043 0.004 1 310 38 38 ASP HA H 4.494 0.017 1 311 38 38 ASP HB2 H 3.001 0.007 2 312 38 38 ASP HB3 H 2.721 0.012 2 313 38 38 ASP CA C 55.746 0.070 1 314 38 38 ASP CB C 38.813 0.028 1 315 38 38 ASP N N 113.921 0.040 1 316 39 39 THR H H 6.964 0.009 1 317 39 39 THR HA H 4.707 0.007 1 318 39 39 THR HB H 4.180 0.003 1 319 39 39 THR HG2 H 1.053 0.010 1 320 39 39 THR CA C 60.356 0.099 1 321 39 39 THR CB C 73.277 0.128 1 322 39 39 THR CG2 C 21.740 0.000 1 323 39 39 THR N N 105.317 0.027 1 324 40 40 MET H H 8.561 0.007 1 325 40 40 MET HA H 5.750 0.011 1 326 40 40 MET HB2 H 2.014 0.083 2 327 40 40 MET HB3 H 1.933 0.004 2 328 40 40 MET HG2 H 2.439 0.013 2 329 40 40 MET HG3 H 2.439 0.013 2 330 40 40 MET CA C 53.909 0.098 1 331 40 40 MET CB C 35.892 0.126 1 332 40 40 MET CG C 31.728 0.000 1 333 40 40 MET N N 119.201 0.040 1 334 41 41 GLU H H 8.789 0.008 1 335 41 41 GLU HA H 4.639 0.006 1 336 41 41 GLU HB2 H 2.033 0.013 2 337 41 41 GLU HB3 H 2.033 0.013 2 338 41 41 GLU HG2 H 2.170 0.015 2 339 41 41 GLU HG3 H 2.170 0.015 2 340 41 41 GLU CA C 54.744 0.110 1 341 41 41 GLU CB C 34.662 0.018 1 342 41 41 GLU CG C 36.361 0.139 1 343 41 41 GLU N N 121.387 0.083 1 344 42 42 GLU H H 8.782 0.004 1 345 42 42 GLU HA H 4.823 0.016 1 346 42 42 GLU HB2 H 1.728 0.019 2 347 42 42 GLU HB3 H 1.728 0.019 2 348 42 42 GLU HG2 H 1.967 0.005 2 349 42 42 GLU HG3 H 1.967 0.005 2 350 42 42 GLU CA C 55.646 0.062 1 351 42 42 GLU CB C 31.892 0.091 1 352 42 42 GLU CG C 37.950 0.000 1 353 42 42 GLU N N 125.928 0.045 1 354 43 43 HIS H H 8.908 0.010 1 355 43 43 HIS HA H 4.402 0.008 1 356 43 43 HIS HB2 H 2.573 0.014 2 357 43 43 HIS HB3 H 0.655 0.014 2 358 43 43 HIS CA C 54.297 0.152 1 359 43 43 HIS CB C 33.370 0.213 1 360 43 43 HIS N N 121.991 0.023 1 361 44 44 SER H H 8.011 0.004 1 362 44 44 SER HA H 5.092 0.009 1 363 44 44 SER HB2 H 3.950 0.021 2 364 44 44 SER HB3 H 3.950 0.021 2 365 44 44 SER CA C 57.312 0.192 1 366 44 44 SER CB C 63.984 0.015 1 367 44 44 SER N N 115.014 0.040 1 368 45 45 PHE H H 8.528 0.009 1 369 45 45 PHE HA H 4.426 0.009 1 370 45 45 PHE HB2 H 3.625 0.012 2 371 45 45 PHE HB3 H 3.203 0.011 2 372 45 45 PHE CA C 58.951 0.035 1 373 45 45 PHE CB C 38.791 0.116 1 374 45 45 PHE N N 124.570 0.075 1 375 46 46 THR H H 7.801 0.007 1 376 46 46 THR HA H 4.385 0.006 1 377 46 46 THR HB H 4.622 0.013 1 378 46 46 THR HG2 H 1.031 0.019 1 379 46 46 THR CA C 60.783 0.134 1 380 46 46 THR CB C 68.682 0.048 1 381 46 46 THR CG2 C 21.941 0.000 1 382 46 46 THR N N 103.526 0.024 1 383 47 47 ASP H H 7.218 0.006 1 384 47 47 ASP HA H 4.562 0.012 1 385 47 47 ASP HB2 H 3.029 0.014 2 386 47 47 ASP HB3 H 2.867 0.007 2 387 47 47 ASP CA C 54.888 0.096 1 388 47 47 ASP CB C 41.133 0.091 1 389 47 47 ASP N N 123.380 0.088 1 390 48 48 GLU H H 8.717 0.068 1 391 48 48 GLU HA H 4.133 0.004 1 392 48 48 GLU HB2 H 2.332 0.009 2 393 48 48 GLU HB3 H 2.036 0.004 2 394 48 48 GLU CA C 57.931 0.095 1 395 48 48 GLU CB C 29.656 0.153 1 396 48 48 GLU CG C 36.023 0.000 1 397 48 48 GLU N N 121.226 0.093 1 398 49 49 GLY H H 9.033 0.005 1 399 49 49 GLY HA2 H 4.370 0.004 2 400 49 49 GLY HA3 H 3.744 0.003 2 401 49 49 GLY CA C 44.945 0.210 1 402 49 49 GLY N N 112.660 0.029 1 403 50 50 VAL H H 7.655 0.007 1 404 50 50 VAL HA H 4.582 0.009 1 405 50 50 VAL HB H 2.147 0.007 1 406 50 50 VAL HG2 H 0.871 0.083 2 407 50 50 VAL CA C 62.821 0.116 1 408 50 50 VAL CB C 32.034 0.185 1 409 50 50 VAL CG1 C 23.298 0.000 2 410 50 50 VAL N N 121.672 0.033 1 411 51 51 GLU H H 8.505 0.009 1 412 51 51 GLU HA H 4.819 0.012 1 413 51 51 GLU HB2 H 1.927 0.014 2 414 51 51 GLU HB3 H 1.775 0.004 2 415 51 51 GLU HG2 H 2.327 0.011 2 416 51 51 GLU HG3 H 2.077 0.020 2 417 51 51 GLU CA C 54.887 0.102 1 418 51 51 GLU CB C 33.371 0.031 1 419 51 51 GLU CG C 36.216 0.039 1 420 51 51 GLU N N 127.946 0.040 1 421 52 52 ILE H H 9.001 0.005 1 422 52 52 ILE HA H 5.297 0.012 1 423 52 52 ILE HB H 1.906 0.007 1 424 52 52 ILE HG2 H 1.408 0.008 4 425 52 52 ILE HD1 H 0.781 0.018 4 426 52 52 ILE CA C 58.578 0.061 1 427 52 52 ILE CB C 38.247 0.215 1 428 52 52 ILE CG1 C 28.860 0.000 1 429 52 52 ILE CG2 C 18.835 0.000 1 430 52 52 ILE CD1 C 13.148 0.000 1 431 52 52 ILE N N 126.322 0.072 1 432 53 53 SER H H 9.624 0.006 1 433 53 53 SER HA H 4.991 0.004 1 434 53 53 SER HB2 H 4.065 0.008 2 435 53 53 SER HB3 H 3.759 0.006 2 436 53 53 SER CA C 56.927 0.054 1 437 53 53 SER CB C 66.893 0.047 1 438 53 53 SER N N 123.595 0.046 1 439 54 54 GLY H H 8.585 0.004 1 440 54 54 GLY HA2 H 4.409 0.009 2 441 54 54 GLY HA3 H 3.617 0.006 2 442 54 54 GLY CA C 45.100 0.185 1 443 54 54 GLY N N 105.464 0.023 1 444 55 55 TYR H H 7.968 0.004 1 445 55 55 TYR HA H 4.634 0.005 1 446 55 55 TYR HB2 H 2.733 0.015 2 447 55 55 TYR HB3 H 2.733 0.015 2 448 55 55 TYR CA C 57.249 0.052 1 449 55 55 TYR CB C 39.300 0.137 1 450 55 55 TYR N N 120.601 0.026 1 451 56 56 ASP H H 9.093 0.004 1 452 56 56 ASP HA H 4.335 0.016 1 453 56 56 ASP HB2 H 2.594 0.010 2 454 56 56 ASP HB3 H 2.197 0.006 2 455 56 56 ASP CA C 51.930 0.165 1 456 56 56 ASP CB C 42.104 0.063 1 457 56 56 ASP N N 130.756 0.021 1 458 57 57 ALA H H 8.224 0.005 1 459 57 57 ALA HA H 3.607 0.006 1 460 57 57 ALA HB H 1.231 0.011 1 461 57 57 ALA CA C 53.247 0.080 1 462 57 57 ALA CB C 18.894 0.307 1 463 57 57 ALA N N 127.595 0.362 1 464 58 58 GLN H H 7.930 0.006 1 465 58 58 GLN HA H 4.218 0.005 1 466 58 58 GLN HB2 H 2.224 0.002 2 467 58 58 GLN HB3 H 1.778 0.016 2 468 58 58 GLN HG2 H 2.305 0.012 2 469 58 58 GLN HG3 H 2.160 0.012 2 470 58 58 GLN CA C 54.232 0.034 1 471 58 58 GLN CB C 28.541 0.201 1 472 58 58 GLN CG C 33.928 0.000 1 473 58 58 GLN N N 110.353 0.025 1 474 59 59 LYS H H 7.233 0.009 1 475 59 59 LYS HA H 4.368 0.006 1 476 59 59 LYS HB2 H 1.679 0.014 2 477 59 59 LYS HB3 H 1.373 0.013 2 478 59 59 LYS HG2 H 1.308 0.016 2 479 59 59 LYS HG3 H 1.239 0.005 2 480 59 59 LYS HD2 H 1.551 0.003 2 481 59 59 LYS HD3 H 1.551 0.003 2 482 59 59 LYS HE2 H 2.891 0.005 2 483 59 59 LYS HE3 H 2.891 0.005 2 484 59 59 LYS CA C 54.732 0.029 1 485 59 59 LYS CB C 33.957 0.045 1 486 59 59 LYS N N 123.829 0.052 1 487 60 60 THR H H 7.771 0.003 1 488 60 60 THR HA H 4.001 0.008 1 489 60 60 THR HB H 4.208 0.005 1 490 60 60 THR HG2 H 0.997 0.009 1 491 60 60 THR CA C 61.257 0.063 1 492 60 60 THR CB C 70.454 0.064 1 493 60 60 THR CG2 C 22.429 0.000 1 494 60 60 THR N N 112.254 0.021 1 495 61 61 GLY H H 9.401 0.006 1 496 61 61 GLY HA2 H 3.732 0.018 2 497 61 61 GLY HA3 H 3.732 0.018 2 498 61 61 GLY CA C 43.658 0.141 1 499 61 61 GLY N N 109.109 0.017 1 500 62 62 ARG H H 8.486 0.008 1 501 62 62 ARG HA H 4.885 0.009 1 502 62 62 ARG HB2 H 1.705 0.008 2 503 62 62 ARG HB3 H 1.705 0.008 2 504 62 62 ARG HG2 H 1.539 0.003 2 505 62 62 ARG HG3 H 1.388 0.011 2 506 62 62 ARG HD2 H 3.132 0.017 2 507 62 62 ARG HD3 H 3.132 0.017 2 508 62 62 ARG CA C 55.919 0.067 1 509 62 62 ARG CB C 30.711 0.000 1 510 62 62 ARG CG C 27.608 0.000 1 511 62 62 ARG CD C 43.063 0.000 1 512 62 62 ARG N N 121.246 0.034 1 513 63 63 GLN H H 9.242 0.007 1 514 63 63 GLN HA H 4.599 0.000 1 515 63 63 GLN HB2 H 2.066 0.011 2 516 63 63 GLN HB3 H 1.531 0.012 2 517 63 63 GLN CA C 55.406 0.000 1 518 63 63 GLN CB C 31.825 0.243 1 519 63 63 GLN CG C 34.227 0.000 1 520 63 63 GLN N N 127.355 0.030 1 521 64 64 THR H H 8.669 0.005 1 522 64 64 THR HA H 4.747 0.009 1 523 64 64 THR HB H 3.740 0.010 1 524 64 64 THR HG2 H 1.065 0.015 1 525 64 64 THR CA C 62.257 0.056 1 526 64 64 THR CB C 69.384 0.077 1 527 64 64 THR CG2 C 22.666 0.000 1 528 64 64 THR N N 120.262 0.064 1 529 65 65 LEU H H 9.531 0.010 1 530 65 65 LEU HA H 4.624 0.010 1 531 65 65 LEU HB2 H 0.851 0.012 2 532 65 65 LEU HB3 H 0.436 0.007 2 533 65 65 LEU HG H 0.523 0.011 1 534 65 65 LEU CA C 52.864 0.057 1 535 65 65 LEU CB C 41.356 0.069 1 536 65 65 LEU N N 103.173 0.033 1 537 66 66 THR H H 8.387 0.004 1 538 66 66 THR HA H 4.582 0.012 1 539 66 66 THR HB H 3.564 0.010 1 540 66 66 THR HG2 H 0.376 0.006 4 541 66 66 THR CA C 61.901 0.120 1 542 66 66 THR CB C 71.071 0.068 1 543 66 66 THR CG2 C 21.450 0.000 1 544 66 66 THR N N 113.554 0.034 1 545 67 67 LEU H H 9.191 0.008 1 546 67 67 LEU HA H 5.493 0.000 1 547 67 67 LEU HB2 H 1.378 0.018 2 548 67 67 LEU HB3 H 0.889 0.008 2 549 67 67 LEU HG H 0.831 0.011 1 550 67 67 LEU CA C 54.817 0.102 1 551 67 67 LEU CB C 42.984 0.000 1 552 67 67 LEU CG C 26.432 0.000 1 553 67 67 LEU N N 131.077 0.033 1 554 68 68 HIS H H 9.164 0.009 1 555 68 68 HIS HA H 5.185 0.015 1 556 68 68 HIS HB2 H 3.141 0.014 2 557 68 68 HIS HB3 H 3.141 0.014 2 558 68 68 HIS CA C 53.601 0.073 1 559 68 68 HIS CB C 30.628 0.230 1 560 68 68 HIS N N 123.965 0.066 1 561 69 69 TYR H H 8.681 0.007 1 562 69 69 TYR HA H 4.516 0.008 1 563 69 69 TYR HB2 H 2.468 0.016 2 564 69 69 TYR HB3 H 2.282 0.005 2 565 69 69 TYR CA C 58.797 0.065 1 566 69 69 TYR CB C 41.373 0.056 1 567 69 69 TYR N N 122.897 0.032 1 568 70 70 GLN H H 9.220 0.004 1 569 70 70 GLN HA H 3.530 0.007 1 570 70 70 GLN HB2 H 2.092 0.013 2 571 70 70 GLN HB3 H 1.427 0.000 2 572 70 70 GLN HG2 H 1.387 0.009 2 573 70 70 GLN HG3 H 1.226 0.012 2 574 70 70 GLN CA C 56.551 0.033 1 575 70 70 GLN CB C 26.259 0.199 1 576 70 70 GLN CG C 33.260 0.083 1 577 70 70 GLN N N 125.281 0.055 1 578 71 71 GLY H H 8.788 0.007 1 579 71 71 GLY HA2 H 4.030 0.014 2 580 71 71 GLY HA3 H 3.493 0.005 2 581 71 71 GLY CA C 45.478 0.165 1 582 71 71 GLY N N 103.587 0.020 1 583 72 72 HIS H H 8.262 0.005 1 584 72 72 HIS HA H 4.593 0.003 1 585 72 72 HIS HB2 H 3.077 0.006 2 586 72 72 HIS HB3 H 3.077 0.006 2 587 72 72 HIS CA C 55.428 0.051 1 588 72 72 HIS CB C 32.707 0.191 1 589 72 72 HIS N N 121.081 0.040 1 590 73 73 GLU H H 8.667 0.005 1 591 73 73 GLU HA H 5.666 0.009 1 592 73 73 GLU HG2 H 1.835 0.009 2 593 73 73 GLU HG3 H 1.835 0.009 2 594 73 73 GLU CA C 54.636 0.000 1 595 73 73 GLU CB C 33.790 0.106 1 596 73 73 GLU N N 118.675 0.035 1 597 74 74 VAL H H 8.423 0.007 1 598 74 74 VAL HA H 4.463 0.006 1 599 74 74 VAL HB H 0.851 0.005 1 600 74 74 VAL CA C 61.108 0.000 1 601 74 74 VAL CB C 34.148 0.164 1 602 74 74 VAL N N 118.850 0.035 1 603 75 75 SER H H 8.459 0.006 1 604 75 75 SER HA H 5.780 0.008 1 605 75 75 SER HB2 H 3.748 0.016 2 606 75 75 SER HB3 H 3.623 0.011 2 607 75 75 SER CA C 57.732 0.074 1 608 75 75 SER CB C 66.037 0.315 1 609 75 75 SER N N 122.027 0.089 1 610 76 76 PHE H H 8.724 0.007 1 611 76 76 PHE HA H 4.863 0.011 1 612 76 76 PHE HB2 H 3.185 0.015 2 613 76 76 PHE HB3 H 3.185 0.015 2 614 76 76 PHE CA C 56.673 0.190 1 615 76 76 PHE CB C 40.279 0.171 1 616 76 76 PHE N N 118.193 0.037 1 617 77 77 ASP H H 8.673 0.004 1 618 77 77 ASP HA H 5.806 0.006 1 619 77 77 ASP HB2 H 2.525 0.019 2 620 77 77 ASP HB3 H 2.525 0.019 2 621 77 77 ASP CA C 53.073 0.085 1 622 77 77 ASP CB C 42.741 0.111 1 623 77 77 ASP N N 120.491 0.033 1 624 78 78 VAL H H 8.826 0.007 1 625 78 78 VAL HA H 5.047 0.012 1 626 78 78 VAL HB H 2.439 0.007 1 627 78 78 VAL HG1 H 1.094 0.020 2 628 78 78 VAL HG2 H 0.778 0.014 2 629 78 78 VAL CA C 59.053 0.088 1 630 78 78 VAL CB C 35.283 0.137 1 631 78 78 VAL CG1 C 22.519 0.000 2 632 78 78 VAL N N 110.657 0.035 1 633 79 79 LEU H H 9.069 0.009 1 634 79 79 LEU HA H 4.949 0.031 1 635 79 79 LEU HB2 H 1.527 0.011 2 636 79 79 LEU HB3 H 1.527 0.011 2 637 79 79 LEU HD1 H 0.817 0.012 2 638 79 79 LEU HD2 H 0.817 0.012 2 639 79 79 LEU CA C 54.177 0.118 1 640 79 79 LEU CB C 45.105 0.208 1 641 79 79 LEU CG C 28.480 0.000 1 642 79 79 LEU N N 122.939 0.039 1 643 80 80 VAL H H 8.348 0.009 1 644 80 80 VAL HA H 4.715 0.008 1 645 80 80 VAL HB H 2.414 0.011 1 646 80 80 VAL HG1 H 1.038 0.011 2 647 80 80 VAL HG2 H 0.595 0.015 2 648 80 80 VAL CA C 61.147 0.113 1 649 80 80 VAL CB C 32.895 0.000 1 650 80 80 VAL CG1 C 22.288 0.000 2 651 80 80 VAL N N 126.472 0.062 1 652 81 81 SER H H 9.304 0.007 1 653 81 81 SER CA C 56.939 0.000 1 654 81 81 SER CB C 63.402 0.000 1 655 81 81 SER N N 126.279 0.054 1 656 82 82 PRO HA H 4.505 0.002 1 657 82 82 PRO HB2 H 2.265 0.013 2 658 82 82 PRO HB3 H 1.901 0.010 2 659 82 82 PRO CA C 62.559 0.128 1 660 82 82 PRO CB C 32.346 0.116 1 661 82 82 PRO CG C 27.617 0.000 1 662 83 83 LYS H H 8.351 0.004 1 663 83 83 LYS HA H 4.201 0.007 1 664 83 83 LYS HB2 H 1.802 0.013 2 665 83 83 LYS HB3 H 1.682 0.017 2 666 83 83 LYS HG2 H 1.442 0.005 2 667 83 83 LYS HG3 H 1.442 0.005 2 668 83 83 LYS HE2 H 2.970 0.008 2 669 83 83 LYS HE3 H 2.970 0.008 2 670 83 83 LYS CA C 56.594 0.062 1 671 83 83 LYS CB C 33.495 0.234 1 672 83 83 LYS CG C 25.590 0.000 1 673 83 83 LYS CD C 29.818 0.000 1 674 83 83 LYS CE C 42.256 0.000 1 675 83 83 LYS N N 120.496 0.109 1 676 84 84 ALA H H 8.330 0.005 1 677 84 84 ALA HA H 4.242 0.002 1 678 84 84 ALA HB H 1.327 0.003 1 679 84 84 ALA CA C 52.163 0.110 1 680 84 84 ALA CB C 19.155 0.037 1 681 84 84 ALA N N 126.301 0.041 1 682 85 85 ALA H H 8.302 0.004 1 683 85 85 ALA HA H 4.234 0.001 1 684 85 85 ALA HB H 1.324 0.002 1 685 85 85 ALA CA C 52.147 0.014 1 686 85 85 ALA CB C 19.355 0.434 1 687 85 85 ALA N N 121.954 0.050 1 688 86 86 LEU H H 8.371 0.004 1 689 86 86 LEU N N 124.450 0.010 1 690 87 87 ASN HA H 4.871 0.005 1 691 87 87 ASN HB2 H 3.049 0.004 2 692 87 87 ASN HB3 H 2.675 0.005 2 693 87 87 ASN CA C 53.032 0.249 1 694 87 87 ASN CB C 41.153 0.172 1 695 88 88 ASP H H 9.015 0.004 1 696 88 88 ASP HA H 4.509 0.005 1 697 88 88 ASP HB2 H 2.622 0.005 2 698 88 88 ASP HB3 H 2.622 0.005 2 699 88 88 ASP CA C 54.734 0.063 1 700 88 88 ASP CB C 41.045 0.054 1 701 88 88 ASP N N 123.652 0.036 1 702 89 89 GLU H H 8.366 0.094 1 703 89 89 GLU HA H 4.139 0.004 1 704 89 89 GLU HB2 H 2.214 0.000 2 705 89 89 GLU HB3 H 1.975 0.001 2 706 89 89 GLU HG2 H 2.576 0.000 2 707 89 89 GLU HG3 H 2.576 0.000 2 708 89 89 GLU CA C 57.207 0.091 1 709 89 89 GLU CB C 30.142 0.549 1 710 89 89 GLU CG C 36.432 0.000 1 711 89 89 GLU N N 120.886 0.134 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 34 '34,34' '61,61,61' '424,424,424,425,425,425' '540,540,540' stop_ save_