data_16927 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of SuR18C from Streptococcus thermophilus. Northeast Structural Genomics Consortium Target SuR18C ; _BMRB_accession_number 16927 _BMRB_flat_file_name bmr16927.str _Entry_type original _Submission_date 2010-05-13 _Accession_date 2010-05-13 _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 Liu Yizhou . . 2 Lee Hsiau-Wei . . 3 Belote Rachel . . 4 Ciccosanti Colleen . . 5 Hamilton Keith . . 6 Acton T. . . 7 Xiao R. . . 8 Everett John . . 9 Montelione Gaetano . . 10 Prestegard James . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 487 "13C chemical shifts" 386 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-22 original author . stop_ _Original_release_date 2012-02-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chemical shift assignment for SuR18C from Streptococcus thermophilus, Northeast Structural Genomics Consortium Target SuR18C' _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 Liu Yizhou . . 2 Lee Hsiau-Wei . . 3 Belote Rachel . . 4 Ciccosanti Colleen . . 5 Hamilton Keith . . 6 Acton T. . . 7 Xiao R. . . 8 Everett John . . 9 Montelione Gaetano . . 10 Prestegard James . . 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 protein_sur18c _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'protein sur18c' $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 'protein sur18c' _Molecular_mass 11015.632 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; KISLRKLSKSVPVKLELTGD KASNVSSISYSFDRGHVTIV GSQEAMDKIDSITVPVDISQ VTEDTSKTLELKAEGVTVQP STVKVNLKVTQKLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 ILE 3 SER 4 LEU 5 ARG 6 LYS 7 LEU 8 SER 9 LYS 10 SER 11 VAL 12 PRO 13 VAL 14 LYS 15 LEU 16 GLU 17 LEU 18 THR 19 GLY 20 ASP 21 LYS 22 ALA 23 SER 24 ASN 25 VAL 26 SER 27 SER 28 ILE 29 SER 30 TYR 31 SER 32 PHE 33 ASP 34 ARG 35 GLY 36 HIS 37 VAL 38 THR 39 ILE 40 VAL 41 GLY 42 SER 43 GLN 44 GLU 45 ALA 46 MET 47 ASP 48 LYS 49 ILE 50 ASP 51 SER 52 ILE 53 THR 54 VAL 55 PRO 56 VAL 57 ASP 58 ILE 59 SER 60 GLN 61 VAL 62 THR 63 GLU 64 ASP 65 THR 66 SER 67 LYS 68 THR 69 LEU 70 GLU 71 LEU 72 LYS 73 ALA 74 GLU 75 GLY 76 VAL 77 THR 78 VAL 79 GLN 80 PRO 81 SER 82 THR 83 VAL 84 LYS 85 VAL 86 ASN 87 LEU 88 LYS 89 VAL 90 THR 91 GLN 92 LYS 93 LEU 94 GLU 95 HIS 96 HIS 97 HIS 98 HIS 99 HIS 100 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 2KXY "Solution Structure Of Sur18c From Streptococcus Thermophilus. Northeast Structural Genomics Consortium Target Sur18c" 100.00 100 100.00 100.00 2.79e-62 EMBL CCC20158 "hypothetical protein STH8232_1477 [Streptococcus thermophilus JIM 8232]" 92.00 321 98.91 100.00 2.28e-52 EMBL CDA39160 "putative uncharacterized protein [Streptococcus thermophilus CAG:236]" 92.00 321 97.83 100.00 6.88e-52 GB AAV60886 "conserved hypothetical protein [Streptococcus thermophilus LMG 18311]" 92.00 321 100.00 100.00 4.38e-53 GB AAV62796 "conserved hypothetical protein [Streptococcus thermophilus CNRZ1066]" 92.00 321 98.91 100.00 2.28e-52 GB ABJ66419 "Uncharacterized protein conserved in bacteria [Streptococcus thermophilus LMD-9]" 92.00 321 98.91 100.00 2.28e-52 GB ADQ63244 "Uncharacterized protein conserved in bacteria [Streptococcus thermophilus ND03]" 92.00 321 98.91 100.00 2.28e-52 GB AFJ83617 "hypothetical protein Y1U_C1168 [Streptococcus thermophilus MN-ZLW-002]" 92.00 321 98.91 100.00 2.28e-52 REF WP_002951082 "hypothetical protein [Streptococcus thermophilus]" 92.00 321 98.91 100.00 2.28e-52 REF WP_011226156 "hypothetical protein [Streptococcus thermophilus]" 92.00 321 100.00 100.00 4.38e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Streptococcus thermophilus' 1308 Eubacteria . Streptococcus thermophilus 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 . 'pET 21-23C' 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 $entity 0.935 mM '[U-99% 13C; U-99% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 100 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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 stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_J-mod_NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D J-mod NH' _Sample_label $sample_1 save_ save_2D_J-mod_NCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D J-mod NCO' _Sample_label $sample_1 save_ save_2D_J-mod_NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D J-mod NH' _Sample_label $sample_1 save_ save_2D_J-mod_NCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D J-mod NCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.3 . M 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 water C 13 protons ppm 4.773 internal indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1 water N 15 protons ppm 4.773 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' '3D HCCH-TOCSY' 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 'protein sur18c' _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 LYS HA H 4.388 0.001 1 2 1 1 LYS HB2 H 1.742 0.017 2 3 1 1 LYS HB3 H 1.742 0.017 2 4 1 1 LYS HE2 H 2.973 0.000 2 5 1 1 LYS HE3 H 2.973 0.000 2 6 1 1 LYS C C 176.085 0.000 1 7 1 1 LYS CA C 56.480 0.009 1 8 1 1 LYS CB C 33.245 0.026 1 9 1 1 LYS CD C 29.120 0.000 1 10 1 1 LYS CE C 42.276 0.000 1 11 1 1 LYS CG C 24.553 0.000 1 12 2 2 ILE H H 8.342 0.004 1 13 2 2 ILE HA H 4.156 0.012 1 14 2 2 ILE HB H 1.830 0.002 1 15 2 2 ILE HD1 H 0.855 0.006 . 16 2 2 ILE HG12 H 1.466 0.004 2 17 2 2 ILE HG13 H 1.183 0.006 2 18 2 2 ILE HG2 H 0.890 0.006 . 19 2 2 ILE C C 176.062 0.000 1 20 2 2 ILE CA C 61.114 0.042 1 21 2 2 ILE CB C 38.997 0.041 1 22 2 2 ILE CD1 C 12.858 0.030 1 23 2 2 ILE CG1 C 27.436 0.093 1 24 2 2 ILE CG2 C 17.447 0.051 1 25 2 2 ILE N N 123.767 0.050 1 26 3 3 SER H H 8.422 0.009 1 27 3 3 SER HA H 4.466 0.008 1 28 3 3 SER HB2 H 3.817 0.004 2 29 3 3 SER HB3 H 3.817 0.004 2 30 3 3 SER C C 174.298 0.000 1 31 3 3 SER CA C 58.033 0.023 1 32 3 3 SER CB C 63.798 0.021 1 33 3 3 SER N N 120.486 0.007 1 34 4 4 LEU H H 8.322 0.003 1 35 4 4 LEU HA H 4.356 0.004 1 36 4 4 LEU HB2 H 1.609 0.009 2 37 4 4 LEU HB3 H 1.609 0.009 2 38 4 4 LEU HD1 H 0.862 0.005 . 39 4 4 LEU HD2 H 0.924 0.003 . 40 4 4 LEU C C 177.071 0.000 1 41 4 4 LEU CA C 55.161 0.017 1 42 4 4 LEU CB C 42.439 0.040 1 43 4 4 LEU CD1 C 23.425 0.055 2 44 4 4 LEU CD2 C 24.983 0.072 2 45 4 4 LEU CG C 26.896 0.000 1 46 4 4 LEU N N 125.184 0.006 1 47 5 5 ARG H H 8.195 0.004 1 48 5 5 ARG HA H 4.283 0.005 1 49 5 5 ARG HD2 H 3.186 0.004 2 50 5 5 ARG HD3 H 3.186 0.004 2 51 5 5 ARG C C 175.871 0.000 1 52 5 5 ARG CA C 56.137 0.051 1 53 5 5 ARG CB C 30.920 0.047 1 54 5 5 ARG CD C 43.445 0.000 1 55 5 5 ARG CG C 27.152 0.000 1 56 5 5 ARG N N 121.867 0.009 1 57 6 6 LYS H H 8.347 0.004 1 58 6 6 LYS HA H 4.314 0.004 1 59 6 6 LYS HB2 H 1.729 0.003 2 60 6 6 LYS HB3 H 1.729 0.003 2 61 6 6 LYS HE2 H 2.962 0.003 2 62 6 6 LYS HE3 H 2.962 0.003 2 63 6 6 LYS HG2 H 1.373 0.003 2 64 6 6 LYS HG3 H 1.373 0.003 2 65 6 6 LYS C C 175.865 0.000 1 66 6 6 LYS CA C 55.954 0.137 1 67 6 6 LYS CB C 33.372 0.019 1 68 6 6 LYS CD C 29.101 0.000 1 69 6 6 LYS CE C 42.154 0.059 1 70 6 6 LYS CG C 24.785 0.000 1 71 6 6 LYS N N 123.302 0.029 1 72 7 7 LEU H H 8.413 0.007 1 73 7 7 LEU HA H 4.518 0.004 1 74 7 7 LEU HB2 H 1.644 0.004 2 75 7 7 LEU HB3 H 1.732 0.001 2 76 7 7 LEU HD1 H 0.886 0.013 . 77 7 7 LEU C C 174.913 0.000 1 78 7 7 LEU CA C 54.747 0.018 1 79 7 7 LEU CB C 43.131 0.047 1 80 7 7 LEU CD1 C 23.258 0.000 2 81 7 7 LEU CD2 C 25.330 0.000 2 82 7 7 LEU CG C 27.183 0.000 1 83 7 7 LEU N N 124.906 0.009 1 84 8 8 SER H H 7.755 0.004 1 85 8 8 SER HA H 5.478 0.003 1 86 8 8 SER HB2 H 3.704 0.005 2 87 8 8 SER HB3 H 3.704 0.005 2 88 8 8 SER C C 173.478 0.000 1 89 8 8 SER CA C 56.957 0.162 1 90 8 8 SER CB C 66.634 0.021 1 91 8 8 SER N N 111.496 0.011 1 92 9 9 LYS H H 8.620 0.004 1 93 9 9 LYS HA H 4.604 0.004 1 94 9 9 LYS HB2 H 1.799 0.005 2 95 9 9 LYS HB3 H 1.799 0.005 2 96 9 9 LYS HD2 H 1.689 0.000 2 97 9 9 LYS HD3 H 1.689 0.000 2 98 9 9 LYS HE2 H 2.901 0.000 2 99 9 9 LYS HE3 H 2.901 0.000 2 100 9 9 LYS HG2 H 1.257 0.000 2 101 9 9 LYS HG3 H 1.257 0.000 2 102 9 9 LYS C C 173.578 0.000 1 103 9 9 LYS CA C 56.023 0.033 1 104 9 9 LYS CB C 36.885 0.046 1 105 9 9 LYS CD C 30.551 0.000 1 106 9 9 LYS CE C 42.834 0.000 1 107 9 9 LYS CG C 24.394 0.000 1 108 9 9 LYS N N 120.185 0.010 1 109 10 10 SER H H 8.529 0.004 1 110 10 10 SER HA H 5.464 0.011 1 111 10 10 SER HB2 H 3.655 0.006 2 112 10 10 SER HB3 H 3.655 0.006 2 113 10 10 SER C C 175.354 0.000 1 114 10 10 SER CA C 56.612 0.079 1 115 10 10 SER CB C 63.745 0.018 1 116 10 10 SER N N 119.099 0.009 1 117 11 11 VAL H H 9.274 0.003 1 118 11 11 VAL HA H 5.014 0.004 1 119 11 11 VAL HB H 1.987 0.005 1 120 11 11 VAL HG1 H 0.552 0.005 . 121 11 11 VAL HG2 H 0.780 0.005 . 122 11 11 VAL CA C 57.305 0.046 1 123 11 11 VAL CB C 34.132 0.064 1 124 11 11 VAL N N 118.948 0.009 1 125 12 12 PRO HA H 4.640 0.009 1 126 12 12 PRO HB2 H 1.667 0.006 2 127 12 12 PRO HB3 H 1.978 0.005 2 128 12 12 PRO HD2 H 3.708 0.005 2 129 12 12 PRO HD3 H 4.179 0.005 2 130 12 12 PRO HG3 H 2.069 0.001 2 131 12 12 PRO C C 175.378 0.000 1 132 12 12 PRO CA C 61.765 0.074 1 133 12 12 PRO CB C 32.739 0.057 1 134 12 12 PRO CD C 50.304 0.040 1 135 12 12 PRO CG C 26.945 0.000 1 136 13 13 VAL H H 7.187 0.004 1 137 13 13 VAL HA H 4.555 0.003 1 138 13 13 VAL HB H 1.214 0.007 1 139 13 13 VAL HG1 H 0.452 0.002 . 140 13 13 VAL HG2 H 0.490 0.011 . 141 13 13 VAL C C 174.531 0.000 1 142 13 13 VAL CA C 60.485 0.070 1 143 13 13 VAL CB C 32.842 0.063 1 144 13 13 VAL CG1 C 21.899 0.049 2 145 13 13 VAL N N 118.452 0.013 1 146 14 14 LYS H H 9.018 0.004 1 147 14 14 LYS HA H 4.749 0.004 1 148 14 14 LYS HB2 H 1.768 0.000 2 149 14 14 LYS HB3 H 1.768 0.000 2 150 14 14 LYS HE2 H 2.882 0.000 2 151 14 14 LYS HE3 H 2.882 0.000 2 152 14 14 LYS HG2 H 1.280 0.007 2 153 14 14 LYS HG3 H 1.280 0.007 2 154 14 14 LYS C C 174.219 0.000 1 155 14 14 LYS CA C 54.475 0.012 1 156 14 14 LYS CB C 35.820 0.039 1 157 14 14 LYS CD C 29.181 0.000 1 158 14 14 LYS CE C 42.210 0.000 1 159 14 14 LYS CG C 24.758 0.000 1 160 14 14 LYS N N 125.432 0.014 1 161 15 15 LEU H H 8.042 0.005 1 162 15 15 LEU HA H 5.083 0.005 1 163 15 15 LEU HB2 H 0.931 0.005 2 164 15 15 LEU HB3 H 0.931 0.005 2 165 15 15 LEU HD1 H 0.162 0.015 . 166 15 15 LEU HD2 H 0.264 0.003 . 167 15 15 LEU HG H 1.054 0.000 1 168 15 15 LEU C C 176.863 0.000 1 169 15 15 LEU CA C 53.022 0.047 1 170 15 15 LEU CB C 44.428 0.039 1 171 15 15 LEU CD1 C 25.150 0.091 2 172 15 15 LEU CD2 C 24.175 0.040 2 173 15 15 LEU CG C 27.049 0.000 1 174 15 15 LEU N N 119.950 0.011 1 175 16 16 GLU H H 8.035 0.005 1 176 16 16 GLU HA H 4.467 0.003 1 177 16 16 GLU HB2 H 1.607 0.003 2 178 16 16 GLU HB3 H 1.607 0.003 2 179 16 16 GLU C C 174.479 0.000 1 180 16 16 GLU CA C 54.751 0.056 1 181 16 16 GLU CB C 32.005 0.010 1 182 16 16 GLU CG C 35.834 0.000 1 183 16 16 GLU N N 123.915 0.007 1 184 17 17 LEU H H 8.666 0.004 1 185 17 17 LEU HA H 4.918 0.008 1 186 17 17 LEU HB2 H 1.284 0.005 2 187 17 17 LEU HB3 H 1.863 0.008 2 188 17 17 LEU HD1 H 0.584 0.007 . 189 17 17 LEU HD2 H 0.873 0.005 . 190 17 17 LEU C C 177.214 0.000 1 191 17 17 LEU CA C 54.492 0.084 1 192 17 17 LEU CB C 40.331 0.047 1 193 17 17 LEU CD1 C 22.953 0.048 2 194 17 17 LEU CD2 C 25.708 0.116 2 195 17 17 LEU N N 126.512 0.011 1 196 18 18 THR H H 9.012 0.004 1 197 18 18 THR HA H 4.657 0.004 1 198 18 18 THR HB H 4.180 0.007 1 199 18 18 THR HG2 H 1.009 0.006 . 200 18 18 THR C C 172.974 0.000 1 201 18 18 THR CA C 60.509 0.056 1 202 18 18 THR CB C 70.748 0.110 1 203 18 18 THR CG2 C 21.142 0.094 1 204 18 18 THR N N 119.389 0.014 1 205 19 19 GLY H H 8.162 0.004 1 206 19 19 GLY HA2 H 3.626 0.003 . 207 19 19 GLY HA3 H 4.353 0.004 2 208 19 19 GLY C C 173.055 0.000 1 209 19 19 GLY CA C 43.627 0.063 1 210 19 19 GLY N N 107.212 0.013 1 211 20 20 ASP H H 8.008 0.008 1 212 20 20 ASP HA H 4.699 0.001 1 213 20 20 ASP HB2 H 2.369 0.012 2 214 20 20 ASP HB3 H 2.494 0.016 2 215 20 20 ASP C C 175.601 0.000 1 216 20 20 ASP CA C 53.286 0.013 1 217 20 20 ASP CB C 42.253 0.004 1 218 20 20 ASP N N 118.302 0.006 1 219 21 21 LYS H H 8.198 0.004 1 220 21 21 LYS HA H 3.881 0.003 1 221 21 21 LYS HB2 H 1.659 0.009 2 222 21 21 LYS HB3 H 1.659 0.009 2 223 21 21 LYS HE2 H 2.993 0.001 2 224 21 21 LYS HE3 H 2.993 0.001 2 225 21 21 LYS HG2 H 1.429 0.020 2 226 21 21 LYS HG3 H 1.429 0.020 2 227 21 21 LYS C C 176.800 0.000 1 228 21 21 LYS CA C 56.821 0.035 1 229 21 21 LYS CB C 32.672 0.075 1 230 21 21 LYS CD C 29.145 0.000 1 231 21 21 LYS CE C 41.409 0.000 1 232 21 21 LYS CG C 24.732 0.000 1 233 21 21 LYS N N 121.367 0.015 1 234 22 22 ALA H H 9.438 0.004 1 235 22 22 ALA HA H 4.296 0.004 1 236 22 22 ALA HB H 1.407 0.003 . 237 22 22 ALA C C 179.732 0.000 1 238 22 22 ALA CA C 52.243 0.024 1 239 22 22 ALA CB C 19.382 0.078 1 240 22 22 ALA N N 127.008 0.016 1 241 23 23 SER H H 8.649 0.005 1 242 23 23 SER HA H 4.068 0.007 1 243 23 23 SER HB2 H 3.929 0.018 2 244 23 23 SER HB3 H 3.929 0.018 2 245 23 23 SER C C 174.613 0.000 1 246 23 23 SER CA C 61.509 0.029 1 247 23 23 SER CB C 63.272 0.036 1 248 23 23 SER N N 114.607 0.015 1 249 24 24 ASN H H 8.341 0.005 1 250 24 24 ASN HA H 4.725 0.004 1 251 24 24 ASN HB2 H 2.560 0.004 2 252 24 24 ASN HB3 H 3.028 0.005 2 253 24 24 ASN HD21 H 7.178 0.008 2 254 24 24 ASN HD22 H 7.919 0.002 2 255 24 24 ASN C C 173.998 0.000 1 256 24 24 ASN CA C 53.772 0.016 1 257 24 24 ASN CB C 38.358 0.029 1 258 24 24 ASN N N 114.321 0.008 1 259 24 24 ASN ND2 N 116.328 0.046 1 260 25 25 VAL H H 7.760 0.004 1 261 25 25 VAL HA H 3.904 0.008 1 262 25 25 VAL HB H 2.183 0.009 1 263 25 25 VAL HG1 H 0.790 0.004 . 264 25 25 VAL HG2 H 0.893 0.001 . 265 25 25 VAL C C 174.899 0.000 1 266 25 25 VAL CA C 63.388 0.044 1 267 25 25 VAL CB C 33.446 0.049 1 268 25 25 VAL CG1 C 21.795 0.000 2 269 25 25 VAL N N 122.529 0.014 1 270 26 26 SER H H 9.044 0.005 1 271 26 26 SER HA H 4.424 0.005 1 272 26 26 SER HB2 H 3.561 0.003 2 273 26 26 SER HB3 H 3.561 0.003 2 274 26 26 SER C C 175.054 0.000 1 275 26 26 SER CA C 59.154 0.041 1 276 26 26 SER CB C 64.056 0.055 1 277 26 26 SER N N 121.122 0.009 1 278 27 27 SER H H 7.612 0.006 1 279 27 27 SER HA H 4.514 0.004 1 280 27 27 SER HB2 H 3.775 0.004 2 281 27 27 SER HB3 H 3.775 0.004 2 282 27 27 SER C C 171.225 0.000 1 283 27 27 SER CA C 57.748 0.015 1 284 27 27 SER CB C 64.915 0.049 1 285 27 27 SER N N 112.133 0.008 1 286 28 28 ILE H H 8.327 0.004 1 287 28 28 ILE HA H 4.926 0.006 1 288 28 28 ILE HB H 1.527 0.004 1 289 28 28 ILE HD1 H 0.928 0.005 . 290 28 28 ILE HG12 H 1.479 0.002 . 291 28 28 ILE HG13 H 1.479 0.002 . 292 28 28 ILE HG2 H 0.806 0.005 . 293 28 28 ILE C C 174.416 0.000 1 294 28 28 ILE CA C 60.509 0.024 1 295 28 28 ILE CB C 42.047 0.044 1 296 28 28 ILE CD1 C 14.084 0.052 1 297 28 28 ILE CG1 C 28.707 0.000 1 298 28 28 ILE CG2 C 17.661 0.141 1 299 28 28 ILE N N 120.988 0.022 1 300 29 29 SER H H 9.029 0.008 1 301 29 29 SER HA H 4.777 0.007 1 302 29 29 SER HB2 H 3.777 0.015 2 303 29 29 SER HB3 H 3.777 0.015 2 304 29 29 SER C C 172.328 0.000 1 305 29 29 SER CA C 56.596 0.031 1 306 29 29 SER CB C 65.571 0.054 1 307 29 29 SER N N 122.311 0.016 1 308 30 30 TYR H H 8.127 0.004 1 309 30 30 TYR HA H 5.885 0.005 1 310 30 30 TYR HB2 H 2.548 0.009 2 311 30 30 TYR HB3 H 2.640 0.008 2 312 30 30 TYR C C 173.975 0.000 1 313 30 30 TYR CA C 55.465 0.022 1 314 30 30 TYR CB C 42.207 0.031 1 315 30 30 TYR N N 116.603 0.014 1 316 31 31 SER H H 8.393 0.004 1 317 31 31 SER HA H 4.597 0.002 1 318 31 31 SER HB2 H 3.867 0.018 2 319 31 31 SER HB3 H 3.867 0.018 2 320 31 31 SER C C 172.274 0.000 1 321 31 31 SER CA C 57.069 0.061 1 322 31 31 SER CB C 65.803 0.026 1 323 31 31 SER N N 112.867 0.010 1 324 32 32 PHE H H 8.871 0.004 1 325 32 32 PHE HA H 5.472 0.005 1 326 32 32 PHE HB2 H 2.710 0.003 2 327 32 32 PHE HB3 H 3.177 0.007 2 328 32 32 PHE C C 176.520 0.000 1 329 32 32 PHE CA C 56.414 0.087 1 330 32 32 PHE CB C 42.314 0.033 1 331 32 32 PHE N N 120.169 0.019 1 332 33 33 ASP H H 9.026 0.005 1 333 33 33 ASP HA H 4.450 0.006 1 334 33 33 ASP HB2 H 2.796 0.004 2 335 33 33 ASP HB3 H 2.796 0.004 2 336 33 33 ASP C C 176.737 0.000 1 337 33 33 ASP CA C 56.265 0.051 1 338 33 33 ASP CB C 40.200 0.042 1 339 33 33 ASP N N 121.734 0.014 1 340 34 34 ARG H H 7.605 0.006 1 341 34 34 ARG HA H 4.509 0.005 1 342 34 34 ARG HB2 H 1.782 0.006 2 343 34 34 ARG HB3 H 1.842 0.002 2 344 34 34 ARG HD2 H 3.224 0.006 2 345 34 34 ARG HD3 H 3.224 0.006 2 346 34 34 ARG HG2 H 1.614 0.007 2 347 34 34 ARG HG3 H 1.614 0.007 2 348 34 34 ARG C C 173.973 0.000 1 349 34 34 ARG CA C 55.029 0.030 1 350 34 34 ARG CB C 31.480 0.050 1 351 34 34 ARG CD C 43.486 0.003 1 352 34 34 ARG CG C 26.634 0.027 1 353 34 34 ARG N N 119.913 0.013 1 354 35 35 GLY H H 8.323 0.004 1 355 35 35 GLY HA2 H 3.659 0.006 . 356 35 35 GLY HA3 H 3.933 0.003 2 357 35 35 GLY C C 173.872 0.000 1 358 35 35 GLY CA C 45.501 0.025 1 359 35 35 GLY N N 107.817 0.014 1 360 36 36 HIS H H 7.550 0.004 1 361 36 36 HIS HA H 5.187 0.004 1 362 36 36 HIS HB2 H 2.748 0.035 2 363 36 36 HIS HB3 H 2.894 0.017 2 364 36 36 HIS C C 173.986 0.000 1 365 36 36 HIS CA C 55.385 0.049 1 366 36 36 HIS CB C 33.036 0.065 1 367 36 36 HIS N N 117.368 0.013 1 368 37 37 VAL H H 8.929 0.007 1 369 37 37 VAL HA H 4.677 0.005 1 370 37 37 VAL HB H 2.014 0.006 1 371 37 37 VAL HG1 H 0.427 0.010 . 372 37 37 VAL HG2 H 0.568 0.008 . 373 37 37 VAL C C 173.759 0.000 1 374 37 37 VAL CA C 59.540 0.020 1 375 37 37 VAL CB C 34.608 0.075 1 376 37 37 VAL CG1 C 18.372 0.058 2 377 37 37 VAL CG2 C 21.681 0.070 2 378 37 37 VAL N N 113.468 0.012 1 379 38 38 THR H H 8.495 0.005 1 380 38 38 THR HA H 5.078 0.007 1 381 38 38 THR HB H 4.080 0.004 1 382 38 38 THR HG2 H 1.093 0.009 . 383 38 38 THR C C 173.917 0.000 1 384 38 38 THR CA C 62.073 0.035 1 385 38 38 THR CB C 70.627 0.108 1 386 38 38 THR CG2 C 22.329 0.128 1 387 38 38 THR N N 116.923 0.014 1 388 39 39 ILE H H 9.262 0.011 1 389 39 39 ILE HA H 5.498 0.005 1 390 39 39 ILE HB H 1.508 0.003 1 391 39 39 ILE HD1 H 0.766 0.006 . 392 39 39 ILE HG12 H 1.163 0.002 . 393 39 39 ILE HG13 H 1.163 0.002 . 394 39 39 ILE HG2 H 0.734 0.008 . 395 39 39 ILE C C 174.292 0.000 1 396 39 39 ILE CA C 58.536 0.030 1 397 39 39 ILE CB C 40.862 0.063 1 398 39 39 ILE CD1 C 15.114 0.166 1 399 39 39 ILE CG1 C 25.216 0.000 1 400 39 39 ILE CG2 C 18.858 0.055 1 401 39 39 ILE N N 119.794 0.018 1 402 40 40 VAL H H 8.121 0.005 1 403 40 40 VAL HA H 4.813 0.012 1 404 40 40 VAL HB H 1.863 0.004 1 405 40 40 VAL HG1 H 0.779 0.010 . 406 40 40 VAL HG2 H 0.881 0.000 . 407 40 40 VAL C C 176.263 0.000 1 408 40 40 VAL CA C 61.007 0.058 1 409 40 40 VAL CB C 35.491 0.022 1 410 40 40 VAL CG1 C 20.949 0.000 2 411 40 40 VAL N N 119.207 0.016 1 412 41 41 GLY H H 7.954 0.006 1 413 41 41 GLY HA2 H 4.214 0.006 2 414 41 41 GLY HA3 H 4.214 0.006 2 415 41 41 GLY C C 171.071 0.000 1 416 41 41 GLY CA C 45.488 0.027 1 417 41 41 GLY N N 113.720 0.011 1 418 42 42 SER H H 8.637 0.006 1 419 42 42 SER HA H 4.493 0.006 1 420 42 42 SER HB2 H 4.054 0.005 2 421 42 42 SER HB3 H 4.301 0.017 2 422 42 42 SER C C 174.570 0.000 1 423 42 42 SER CA C 58.094 0.037 1 424 42 42 SER CB C 64.456 0.030 1 425 42 42 SER N N 116.487 0.013 1 426 43 43 GLN H H 9.095 0.005 1 427 43 43 GLN HA H 3.704 0.004 1 428 43 43 GLN HB2 H 1.990 0.004 2 429 43 43 GLN HB3 H 2.128 0.002 2 430 43 43 GLN HE21 H 6.786 0.009 2 431 43 43 GLN HE22 H 7.994 0.005 2 432 43 43 GLN HG2 H 2.344 0.007 2 433 43 43 GLN HG3 H 2.344 0.007 2 434 43 43 GLN C C 177.396 0.000 1 435 43 43 GLN CA C 59.511 0.030 1 436 43 43 GLN CB C 28.805 0.042 1 437 43 43 GLN CG C 33.582 0.102 1 438 43 43 GLN N N 122.622 0.010 1 439 43 43 GLN NE2 N 115.233 0.009 1 440 44 44 GLU H H 8.735 0.004 1 441 44 44 GLU HA H 3.983 0.005 1 442 44 44 GLU HB2 H 1.879 0.003 2 443 44 44 GLU HB3 H 2.002 0.003 2 444 44 44 GLU HG2 H 2.293 0.005 2 445 44 44 GLU HG3 H 2.293 0.005 2 446 44 44 GLU C C 178.563 0.000 1 447 44 44 GLU CA C 59.764 0.138 1 448 44 44 GLU CB C 29.045 0.044 1 449 44 44 GLU CG C 36.589 0.072 1 450 44 44 GLU N N 116.049 0.010 1 451 45 45 ALA H H 7.552 0.004 1 452 45 45 ALA HA H 4.050 0.004 1 453 45 45 ALA HB H 1.382 0.005 . 454 45 45 ALA C C 181.234 0.000 1 455 45 45 ALA CA C 54.670 0.029 1 456 45 45 ALA CB C 19.256 0.047 1 457 45 45 ALA N N 120.827 0.011 1 458 46 46 MET H H 8.276 0.005 1 459 46 46 MET HA H 3.786 0.006 1 460 46 46 MET HB2 H 1.774 0.024 2 461 46 46 MET HB3 H 2.232 0.010 2 462 46 46 MET HG2 H 1.814 0.007 2 463 46 46 MET HG3 H 2.568 0.006 2 464 46 46 MET C C 178.656 0.000 1 465 46 46 MET CA C 59.447 0.067 1 466 46 46 MET CB C 33.715 0.015 1 467 46 46 MET CG C 31.355 0.143 1 468 46 46 MET N N 116.232 0.017 1 469 47 47 ASP H H 8.372 0.003 1 470 47 47 ASP HA H 4.271 0.005 1 471 47 47 ASP HB2 H 2.635 0.011 2 472 47 47 ASP HB3 H 2.680 0.004 2 473 47 47 ASP C C 177.408 0.000 1 474 47 47 ASP CA C 56.443 0.031 1 475 47 47 ASP CB C 40.301 0.127 1 476 47 47 ASP N N 117.750 0.014 1 477 48 48 LYS H H 6.899 0.005 1 478 48 48 LYS HA H 4.224 0.006 1 479 48 48 LYS HB2 H 1.729 0.002 2 480 48 48 LYS HB3 H 2.013 0.003 2 481 48 48 LYS HE2 H 2.949 0.002 2 482 48 48 LYS HE3 H 2.949 0.002 2 483 48 48 LYS C C 175.962 0.000 1 484 48 48 LYS CA C 56.762 0.042 1 485 48 48 LYS CB C 33.669 0.030 1 486 48 48 LYS CD C 29.124 0.000 1 487 48 48 LYS CE C 42.191 0.073 1 488 48 48 LYS CG C 24.997 0.000 1 489 48 48 LYS N N 115.477 0.009 1 490 49 49 ILE H H 7.440 0.007 1 491 49 49 ILE HA H 4.251 0.003 1 492 49 49 ILE HB H 1.708 0.007 1 493 49 49 ILE HD1 H 0.755 0.005 . 494 49 49 ILE HG12 H 1.446 0.008 2 495 49 49 ILE HG13 H 1.083 0.006 2 496 49 49 ILE HG2 H 0.721 0.011 . 497 49 49 ILE C C 173.950 0.000 1 498 49 49 ILE CA C 60.551 0.028 1 499 49 49 ILE CB C 39.405 0.062 1 500 49 49 ILE CD1 C 14.706 0.157 1 501 49 49 ILE CG1 C 26.650 0.000 1 502 49 49 ILE CG2 C 18.094 0.040 1 503 49 49 ILE N N 120.629 0.015 1 504 50 50 ASP H H 8.791 0.004 1 505 50 50 ASP HA H 4.893 0.005 1 506 50 50 ASP HB2 H 2.652 0.002 2 507 50 50 ASP HB3 H 2.652 0.002 2 508 50 50 ASP C C 176.114 0.000 1 509 50 50 ASP CA C 53.579 0.074 1 510 50 50 ASP CB C 42.678 0.037 1 511 50 50 ASP N N 124.506 0.014 1 512 51 51 SER H H 7.776 0.004 1 513 51 51 SER HA H 4.558 0.007 1 514 51 51 SER HB2 H 3.419 0.003 2 515 51 51 SER HB3 H 4.078 0.014 2 516 51 51 SER C C 172.120 0.000 1 517 51 51 SER CA C 57.674 0.067 1 518 51 51 SER CB C 64.255 0.042 1 519 51 51 SER N N 110.668 0.013 1 520 52 52 ILE H H 8.282 0.005 1 521 52 52 ILE HA H 4.343 0.006 1 522 52 52 ILE HB H 1.500 0.007 1 523 52 52 ILE HD1 H 0.475 0.006 . 524 52 52 ILE HG12 H 1.144 0.007 2 525 52 52 ILE HG13 H 0.933 0.003 2 526 52 52 ILE HG2 H 0.782 0.004 . 527 52 52 ILE C C 174.260 0.000 1 528 52 52 ILE CA C 60.409 0.102 1 529 52 52 ILE CB C 39.835 0.043 1 530 52 52 ILE CD1 C 13.103 0.045 1 531 52 52 ILE CG1 C 27.121 0.031 1 532 52 52 ILE CG2 C 17.531 0.062 1 533 52 52 ILE N N 120.144 0.012 1 534 53 53 THR H H 8.671 0.005 1 535 53 53 THR HA H 4.986 0.004 1 536 53 53 THR HB H 3.858 0.003 1 537 53 53 THR HG2 H 0.897 0.003 . 538 53 53 THR C C 174.471 0.000 1 539 53 53 THR CA C 61.668 0.047 1 540 53 53 THR CB C 69.372 0.113 1 541 53 53 THR CG2 C 21.830 0.023 1 542 53 53 THR N N 123.734 0.015 1 543 54 54 VAL H H 8.821 0.009 1 544 54 54 VAL HA H 4.595 0.003 1 545 54 54 VAL HB H 1.909 0.001 1 546 54 54 VAL HG1 H 0.759 0.000 . 547 54 54 VAL HG2 H 0.831 0.019 . 548 54 54 VAL CA C 58.419 0.047 1 549 54 54 VAL CB C 34.545 0.000 1 550 54 54 VAL N N 128.784 0.011 1 551 55 55 PRO HA H 5.391 0.006 1 552 55 55 PRO HB2 H 1.894 0.007 2 553 55 55 PRO HB3 H 2.129 0.005 2 554 55 55 PRO HD2 H 3.812 0.009 2 555 55 55 PRO HD3 H 3.812 0.009 2 556 55 55 PRO HG2 H 1.975 0.009 2 557 55 55 PRO HG3 H 2.158 0.009 2 558 55 55 PRO C C 177.001 0.000 1 559 55 55 PRO CA C 61.495 0.041 1 560 55 55 PRO CB C 31.871 0.072 1 561 55 55 PRO CD C 51.190 0.044 1 562 55 55 PRO CG C 27.124 0.035 1 563 56 56 VAL H H 8.754 0.006 1 564 56 56 VAL HA H 4.043 0.004 1 565 56 56 VAL HB H 1.748 0.006 1 566 56 56 VAL HG1 H 0.621 0.005 . 567 56 56 VAL HG2 H 0.734 0.010 . 568 56 56 VAL C C 173.609 0.000 1 569 56 56 VAL CA C 61.265 0.053 1 570 56 56 VAL CB C 35.209 0.059 1 571 56 56 VAL CG1 C 20.810 0.030 2 572 56 56 VAL CG2 C 22.648 0.063 2 573 56 56 VAL N N 123.114 0.021 1 574 57 57 ASP H H 8.315 0.004 1 575 57 57 ASP HA H 4.986 0.004 1 576 57 57 ASP HB2 H 2.403 0.007 2 577 57 57 ASP HB3 H 2.713 0.008 2 578 57 57 ASP C C 178.944 0.000 1 579 57 57 ASP CA C 53.218 0.156 1 580 57 57 ASP CB C 41.058 0.072 1 581 57 57 ASP N N 126.930 0.011 1 582 58 58 ILE H H 9.013 0.006 1 583 58 58 ILE HA H 4.453 0.007 1 584 58 58 ILE HB H 2.343 0.007 1 585 58 58 ILE HD1 H 0.561 0.007 . 586 58 58 ILE HG12 H 1.162 0.000 2 587 58 58 ILE HG13 H 1.202 0.006 2 588 58 58 ILE HG2 H 0.872 0.006 . 589 58 58 ILE C C 178.148 0.000 1 590 58 58 ILE CA C 60.221 0.039 1 591 58 58 ILE CB C 37.952 0.042 1 592 58 58 ILE CD1 C 14.481 0.066 1 593 58 58 ILE CG1 C 27.040 0.046 1 594 58 58 ILE CG2 C 21.822 0.023 1 595 58 58 ILE N N 120.685 0.021 1 596 59 59 SER H H 8.897 0.005 1 597 59 59 SER HA H 4.619 0.001 1 598 59 59 SER HB2 H 3.987 0.007 2 599 59 59 SER HB3 H 4.141 0.000 2 600 59 59 SER C C 175.505 0.000 1 601 59 59 SER CA C 62.109 0.054 1 602 59 59 SER CB C 63.512 0.044 1 603 59 59 SER N N 120.405 0.036 1 604 60 60 GLN H H 8.430 0.005 1 605 60 60 GLN HA H 4.488 0.002 1 606 60 60 GLN HB2 H 1.697 0.004 2 607 60 60 GLN HB3 H 2.433 0.003 2 608 60 60 GLN HE21 H 6.799 0.000 2 609 60 60 GLN HE22 H 7.522 0.001 2 610 60 60 GLN HG2 H 2.265 0.007 2 611 60 60 GLN HG3 H 2.265 0.007 2 612 60 60 GLN C C 175.578 0.000 1 613 60 60 GLN CA C 54.306 0.022 1 614 60 60 GLN CB C 28.425 0.049 1 615 60 60 GLN CG C 33.987 0.000 1 616 60 60 GLN N N 116.349 0.017 1 617 60 60 GLN NE2 N 112.782 0.028 1 618 61 61 VAL H H 7.515 0.005 1 619 61 61 VAL HA H 4.195 0.006 1 620 61 61 VAL HB H 2.164 0.006 1 621 61 61 VAL HG1 H 0.865 0.007 . 622 61 61 VAL HG2 H 0.889 0.001 . 623 61 61 VAL C C 174.707 0.000 1 624 61 61 VAL CA C 62.785 0.071 1 625 61 61 VAL CB C 30.999 0.079 1 626 61 61 VAL CG1 C 21.684 0.006 2 627 61 61 VAL N N 122.588 0.014 1 628 62 62 THR H H 8.106 0.004 1 629 62 62 THR HA H 4.340 0.013 1 630 62 62 THR HG2 H 1.017 0.009 . 631 62 62 THR C C 173.667 0.000 1 632 62 62 THR CA C 61.210 0.034 1 633 62 62 THR CB C 69.986 0.033 1 634 62 62 THR CG2 C 21.541 0.104 1 635 62 62 THR N N 115.185 0.011 1 636 63 63 GLU H H 7.716 0.004 1 637 63 63 GLU HA H 4.426 0.004 1 638 63 63 GLU HB2 H 1.928 0.004 2 639 63 63 GLU HB3 H 2.161 0.010 2 640 63 63 GLU C C 173.651 0.000 1 641 63 63 GLU CA C 54.283 0.031 1 642 63 63 GLU CB C 32.497 0.034 1 643 63 63 GLU CG C 34.618 0.000 1 644 63 63 GLU N N 117.913 0.014 1 645 64 64 ASP H H 8.395 0.006 1 646 64 64 ASP HA H 4.610 0.011 1 647 64 64 ASP HB2 H 2.608 0.012 2 648 64 64 ASP HB3 H 2.692 0.025 2 649 64 64 ASP C C 176.310 0.000 1 650 64 64 ASP CA C 56.100 0.019 1 651 64 64 ASP CB C 40.357 0.074 1 652 64 64 ASP N N 121.351 0.021 1 653 65 65 THR H H 8.286 0.007 1 654 65 65 THR HA H 4.705 0.007 1 655 65 65 THR HB H 4.163 0.005 1 656 65 65 THR HG2 H 1.154 0.006 . 657 65 65 THR C C 171.591 0.000 1 658 65 65 THR CA C 61.203 0.052 1 659 65 65 THR CB C 70.149 0.132 1 660 65 65 THR CG2 C 19.880 0.084 1 661 65 65 THR N N 115.864 0.013 1 662 66 66 SER H H 8.476 0.010 1 663 66 66 SER HA H 5.693 0.004 1 664 66 66 SER HB2 H 3.691 0.005 2 665 66 66 SER HB3 H 3.795 0.001 2 666 66 66 SER C C 173.484 0.000 1 667 66 66 SER CA C 56.849 0.054 1 668 66 66 SER CB C 65.614 0.024 1 669 66 66 SER N N 119.360 0.012 1 670 67 67 LYS H H 8.948 0.005 1 671 67 67 LYS HA H 4.756 0.003 1 672 67 67 LYS HB2 H 1.396 0.006 2 673 67 67 LYS HB3 H 1.730 0.007 2 674 67 67 LYS HD2 H 1.651 0.000 2 675 67 67 LYS HD3 H 1.651 0.000 2 676 67 67 LYS HE2 H 2.721 0.009 2 677 67 67 LYS HE3 H 2.893 0.011 2 678 67 67 LYS HG2 H 1.470 0.008 2 679 67 67 LYS HG3 H 1.470 0.008 2 680 67 67 LYS C C 174.753 0.000 1 681 67 67 LYS CA C 54.732 0.029 1 682 67 67 LYS CB C 36.911 0.046 1 683 67 67 LYS CD C 29.216 0.000 1 684 67 67 LYS CE C 41.742 0.027 1 685 67 67 LYS CG C 24.859 0.000 1 686 67 67 LYS N N 122.035 0.011 1 687 68 68 THR H H 8.742 0.004 1 688 68 68 THR HA H 4.778 0.004 1 689 68 68 THR HB H 3.986 0.004 1 690 68 68 THR HG2 H 1.089 0.008 . 691 68 68 THR C C 173.797 0.000 1 692 68 68 THR CA C 62.802 0.033 1 693 68 68 THR CB C 69.258 0.024 1 694 68 68 THR CG2 C 21.909 0.012 1 695 68 68 THR N N 120.042 0.011 1 696 69 69 LEU H H 9.294 0.004 1 697 69 69 LEU HA H 4.688 0.006 1 698 69 69 LEU HB2 H 1.302 0.004 2 699 69 69 LEU HB3 H 1.606 0.009 2 700 69 69 LEU HD1 H 0.692 0.000 . 701 69 69 LEU HD2 H 0.724 0.003 . 702 69 69 LEU HG H 1.546 0.004 1 703 69 69 LEU C C 175.235 0.000 1 704 69 69 LEU CA C 53.063 0.087 1 705 69 69 LEU CB C 43.533 0.033 1 706 69 69 LEU CD1 C 22.822 0.000 2 707 69 69 LEU N N 128.296 0.011 1 708 70 70 GLU H H 8.359 0.004 1 709 70 70 GLU HA H 4.608 0.003 1 710 70 70 GLU HB2 H 1.923 0.005 2 711 70 70 GLU HB3 H 1.923 0.005 2 712 70 70 GLU HG2 H 2.133 0.022 2 713 70 70 GLU HG3 H 2.261 0.005 2 714 70 70 GLU C C 175.825 0.000 1 715 70 70 GLU CA C 55.731 0.010 1 716 70 70 GLU CB C 30.726 0.019 1 717 70 70 GLU CG C 36.334 0.046 1 718 70 70 GLU N N 121.577 0.020 1 719 71 71 LEU H H 8.442 0.003 1 720 71 71 LEU HA H 4.434 0.011 1 721 71 71 LEU HB2 H 0.957 0.007 2 722 71 71 LEU HB3 H 1.709 0.006 2 723 71 71 LEU HD1 H 0.553 0.005 . 724 71 71 LEU HD2 H 0.695 0.002 . 725 71 71 LEU HG H 1.433 0.003 1 726 71 71 LEU C C 175.158 0.000 1 727 71 71 LEU CA C 53.817 0.084 1 728 71 71 LEU CB C 43.545 0.038 1 729 71 71 LEU CD1 C 23.978 0.055 2 730 71 71 LEU N N 124.451 0.019 1 731 72 72 LYS H H 8.075 0.005 1 732 72 72 LYS HA H 4.505 0.001 1 733 72 72 LYS HB2 H 1.712 0.003 2 734 72 72 LYS HB3 H 1.712 0.003 2 735 72 72 LYS HE2 H 2.923 0.000 2 736 72 72 LYS HE3 H 2.923 0.000 2 737 72 72 LYS C C 174.103 0.000 1 738 72 72 LYS CA C 55.039 0.006 1 739 72 72 LYS CB C 36.022 0.042 1 740 72 72 LYS CD C 29.167 0.000 1 741 72 72 LYS CE C 42.329 0.000 1 742 72 72 LYS CG C 24.158 0.000 1 743 72 72 LYS N N 120.642 0.019 1 744 73 73 ALA H H 8.580 0.004 1 745 73 73 ALA HA H 4.402 0.002 1 746 73 73 ALA HB H 1.105 0.003 . 747 73 73 ALA C C 175.486 0.000 1 748 73 73 ALA CA C 51.733 0.129 1 749 73 73 ALA CB C 21.393 0.055 1 750 73 73 ALA N N 122.879 0.013 1 751 74 74 GLU H H 8.424 0.005 1 752 74 74 GLU HA H 4.051 0.004 1 753 74 74 GLU HB2 H 1.915 0.006 2 754 74 74 GLU HB3 H 1.915 0.006 2 755 74 74 GLU HG2 H 2.209 0.006 2 756 74 74 GLU HG3 H 2.209 0.006 2 757 74 74 GLU C C 177.567 0.000 1 758 74 74 GLU CA C 57.785 0.026 1 759 74 74 GLU CB C 29.855 0.066 1 760 74 74 GLU CG C 36.031 0.050 1 761 74 74 GLU N N 121.379 0.016 1 762 75 75 GLY H H 8.772 0.007 1 763 75 75 GLY HA2 H 3.729 0.003 . 764 75 75 GLY HA3 H 4.022 0.009 2 765 75 75 GLY C C 173.018 0.000 1 766 75 75 GLY CA C 45.892 0.042 1 767 75 75 GLY N N 112.342 0.008 1 768 76 76 VAL H H 7.229 0.003 1 769 76 76 VAL HA H 5.198 0.003 1 770 76 76 VAL HB H 2.009 0.008 1 771 76 76 VAL HG1 H 0.402 0.007 . 772 76 76 VAL HG2 H 0.599 0.006 . 773 76 76 VAL C C 175.477 0.000 1 774 76 76 VAL CA C 58.067 0.032 1 775 76 76 VAL CB C 36.056 0.087 1 776 76 76 VAL CG1 C 19.237 0.021 2 777 76 76 VAL CG2 C 21.967 0.065 2 778 76 76 VAL N N 108.205 0.010 1 779 77 77 THR H H 8.587 0.005 1 780 77 77 THR HA H 4.534 0.005 1 781 77 77 THR HB H 4.026 0.006 1 782 77 77 THR HG2 H 1.199 0.006 . 783 77 77 THR C C 173.196 0.000 1 784 77 77 THR CA C 61.579 0.061 1 785 77 77 THR CB C 70.528 0.042 1 786 77 77 THR CG2 C 21.801 0.106 1 787 77 77 THR N N 115.455 0.015 1 788 78 78 VAL H H 8.372 0.005 1 789 78 78 VAL HA H 4.570 0.005 1 790 78 78 VAL HB H 1.698 0.004 1 791 78 78 VAL HG1 H 0.621 0.007 . 792 78 78 VAL HG2 H 0.772 0.005 . 793 78 78 VAL C C 174.695 0.000 1 794 78 78 VAL CA C 61.543 0.010 1 795 78 78 VAL CB C 33.239 0.063 1 796 78 78 VAL CG1 C 21.696 0.069 2 797 78 78 VAL CG2 C 22.610 0.139 2 798 78 78 VAL N N 124.810 0.014 1 799 79 79 GLN H H 9.196 0.007 1 800 79 79 GLN HE21 H 6.747 0.000 2 801 79 79 GLN HE22 H 7.360 0.000 2 802 79 79 GLN CA C 52.254 0.000 1 803 79 79 GLN CB C 32.025 0.000 1 804 79 79 GLN N N 125.580 0.012 1 805 79 79 GLN NE2 N 110.936 0.001 1 806 80 80 PRO HA H 4.889 0.014 1 807 80 80 PRO HB2 H 2.431 0.032 2 808 80 80 PRO HB3 H 2.517 0.003 2 809 80 80 PRO HD2 H 3.430 0.005 2 810 80 80 PRO HD3 H 3.700 0.007 2 811 80 80 PRO HG2 H 1.873 0.006 2 812 80 80 PRO HG3 H 1.936 0.003 2 813 80 80 PRO C C 173.858 0.000 1 814 80 80 PRO CA C 63.374 0.068 1 815 80 80 PRO CB C 34.760 0.040 1 816 80 80 PRO CD C 49.594 0.031 1 817 80 80 PRO CG C 24.882 0.063 1 818 81 81 SER H H 8.296 0.005 1 819 81 81 SER HA H 4.248 0.005 1 820 81 81 SER C C 174.386 0.000 1 821 81 81 SER CA C 59.336 0.043 1 822 81 81 SER CB C 63.968 0.030 1 823 81 81 SER N N 108.581 0.016 1 824 82 82 THR H H 7.322 0.004 1 825 82 82 THR HA H 5.435 0.002 1 826 82 82 THR HB H 3.898 0.005 1 827 82 82 THR HG2 H 1.072 0.005 . 828 82 82 THR C C 173.397 0.000 1 829 82 82 THR CA C 59.278 0.061 1 830 82 82 THR CB C 72.610 0.103 1 831 82 82 THR CG2 C 21.777 0.209 1 832 82 82 THR N N 110.980 0.008 1 833 83 83 VAL H H 8.381 0.005 1 834 83 83 VAL HA H 4.633 0.007 1 835 83 83 VAL HB H 2.222 0.007 1 836 83 83 VAL HG1 H 0.829 0.004 . 837 83 83 VAL HG2 H 0.871 0.006 . 838 83 83 VAL C C 172.784 0.000 1 839 83 83 VAL CA C 59.717 0.059 1 840 83 83 VAL CB C 36.136 0.038 1 841 83 83 VAL CG1 C 21.792 0.059 2 842 83 83 VAL CG2 C 20.273 0.075 2 843 83 83 VAL N N 114.711 0.012 1 844 84 84 LYS H H 8.947 0.006 1 845 84 84 LYS HA H 5.120 0.007 1 846 84 84 LYS HB2 H 1.631 0.006 2 847 84 84 LYS HB3 H 1.631 0.006 2 848 84 84 LYS HE2 H 2.897 0.004 2 849 84 84 LYS HE3 H 2.897 0.004 2 850 84 84 LYS HG2 H 1.215 0.003 2 851 84 84 LYS HG3 H 1.323 0.011 2 852 84 84 LYS C C 175.577 0.000 1 853 84 84 LYS CA C 55.200 0.049 1 854 84 84 LYS CB C 34.340 0.039 1 855 84 84 LYS CD C 29.273 0.000 1 856 84 84 LYS CE C 41.913 0.021 1 857 84 84 LYS CG C 25.001 0.070 1 858 84 84 LYS N N 124.644 0.013 1 859 85 85 VAL H H 9.159 0.008 1 860 85 85 VAL HA H 4.837 0.008 1 861 85 85 VAL HB H 1.743 0.004 1 862 85 85 VAL HG1 H 0.561 0.003 . 863 85 85 VAL HG2 H 0.770 0.006 . 864 85 85 VAL C C 172.925 0.000 1 865 85 85 VAL CA C 58.926 0.030 1 866 85 85 VAL CB C 35.182 0.040 1 867 85 85 VAL CG1 C 22.602 0.049 2 868 85 85 VAL CG2 C 20.473 0.042 2 869 85 85 VAL N N 123.603 0.011 1 870 86 86 ASN H H 8.882 0.006 1 871 86 86 ASN HA H 5.056 0.009 1 872 86 86 ASN HB2 H 2.651 0.005 2 873 86 86 ASN HB3 H 2.651 0.005 2 874 86 86 ASN HD21 H 6.875 0.000 2 875 86 86 ASN HD22 H 7.125 0.001 2 876 86 86 ASN C C 174.399 0.000 1 877 86 86 ASN CA C 52.652 0.029 1 878 86 86 ASN CB C 39.822 0.069 1 879 86 86 ASN N N 125.655 0.016 1 880 86 86 ASN ND2 N 113.562 0.021 1 881 87 87 LEU H H 9.165 0.006 1 882 87 87 LEU HA H 4.960 0.012 1 883 87 87 LEU HB2 H 1.101 0.006 2 884 87 87 LEU HB3 H 1.905 0.005 2 885 87 87 LEU HD1 H 0.674 0.006 . 886 87 87 LEU HD2 H 0.700 0.008 . 887 87 87 LEU HG H 1.531 0.011 1 888 87 87 LEU C C 175.068 0.000 1 889 87 87 LEU CA C 54.130 0.095 1 890 87 87 LEU CB C 42.368 0.039 1 891 87 87 LEU CD1 C 24.427 0.051 2 892 87 87 LEU CD2 C 26.347 0.070 2 893 87 87 LEU N N 124.746 0.019 1 894 88 88 LYS H H 8.956 0.006 1 895 88 88 LYS HA H 4.679 0.012 1 896 88 88 LYS HB2 H 1.463 0.006 2 897 88 88 LYS HB3 H 1.727 0.003 2 898 88 88 LYS HE2 H 2.875 0.005 2 899 88 88 LYS HE3 H 2.875 0.005 2 900 88 88 LYS HG2 H 1.218 0.005 2 901 88 88 LYS HG3 H 1.218 0.005 2 902 88 88 LYS C C 176.063 0.000 1 903 88 88 LYS CA C 54.159 0.077 1 904 88 88 LYS CB C 33.284 0.064 1 905 88 88 LYS CD C 28.495 0.000 1 906 88 88 LYS CE C 42.084 0.059 1 907 88 88 LYS CG C 24.206 0.000 1 908 88 88 LYS N N 126.048 0.015 1 909 89 89 VAL H H 9.267 0.006 1 910 89 89 VAL HA H 4.443 0.006 1 911 89 89 VAL HB H 1.883 0.015 1 912 89 89 VAL HG1 H 0.614 0.007 . 913 89 89 VAL HG2 H 0.659 0.017 . 914 89 89 VAL C C 175.897 0.000 1 915 89 89 VAL CA C 61.691 0.002 1 916 89 89 VAL CB C 34.410 0.030 1 917 89 89 VAL CG1 C 21.691 0.056 2 918 89 89 VAL CG2 C 22.540 0.118 2 919 89 89 VAL N N 127.846 0.015 1 920 90 90 THR H H 8.703 0.006 1 921 90 90 THR HA H 4.540 0.002 1 922 90 90 THR HB H 4.072 0.008 1 923 90 90 THR HG2 H 1.193 0.008 . 924 90 90 THR C C 174.413 0.000 1 925 90 90 THR CA C 61.894 0.069 1 926 90 90 THR CB C 69.381 0.078 1 927 90 90 THR CG2 C 21.248 0.057 1 928 90 90 THR N N 123.430 0.018 1 929 91 91 GLN H H 9.108 0.008 1 930 91 91 GLN HA H 4.591 0.009 1 931 91 91 GLN HB2 H 1.900 0.007 2 932 91 91 GLN HB3 H 2.276 0.006 2 933 91 91 GLN HE21 H 6.888 0.004 2 934 91 91 GLN HE22 H 7.690 0.002 2 935 91 91 GLN HG2 H 2.315 0.006 2 936 91 91 GLN HG3 H 2.466 0.009 2 937 91 91 GLN C C 176.269 0.000 1 938 91 91 GLN CA C 55.439 0.057 1 939 91 91 GLN CB C 29.741 0.036 1 940 91 91 GLN CG C 33.949 0.026 1 941 91 91 GLN N N 127.396 0.012 1 942 91 91 GLN NE2 N 112.195 0.016 1 943 92 92 LYS H H 8.344 0.004 1 944 92 92 LYS CA C 57.366 0.000 1 945 92 92 LYS CB C 33.604 0.000 1 946 92 92 LYS N N 122.191 0.014 1 947 93 93 LEU HA H 4.324 0.004 1 948 93 93 LEU HB2 H 1.462 0.002 2 949 93 93 LEU HB3 H 1.553 0.000 2 950 93 93 LEU HD1 H 0.834 0.012 . 951 93 93 LEU HD2 H 0.875 0.005 . 952 93 93 LEU C C 176.917 0.000 1 953 93 93 LEU CA C 55.011 0.009 1 954 93 93 LEU CB C 42.493 0.055 1 955 93 93 LEU CD1 C 23.569 0.050 2 956 93 93 LEU CD2 C 24.827 0.052 2 957 94 94 GLU H H 8.401 0.004 1 958 94 94 GLU HA H 4.186 0.006 1 959 94 94 GLU HB2 H 1.858 0.004 2 960 94 94 GLU HB3 H 1.858 0.004 2 961 94 94 GLU HG2 H 2.138 0.001 2 962 94 94 GLU HG3 H 2.138 0.001 2 963 94 94 GLU CA C 56.514 0.011 1 964 94 94 GLU CB C 30.455 0.050 1 965 94 94 GLU CG C 36.185 0.062 1 966 94 94 GLU N N 121.797 0.011 1 967 95 95 HIS H H 8.312 0.004 1 968 95 95 HIS CA C 56.159 0.000 1 969 95 95 HIS N N 120.161 0.013 1 stop_ save_