data_6601 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments for B. subtilis PrsA PPIase ; _BMRB_accession_number 6601 _BMRB_flat_file_name bmr6601.str _Entry_type original _Submission_date 2005-04-19 _Accession_date 2005-04-20 _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 Tossavainen Helena . . 2 Permi Perttu . . 3 Purhonen Susanna . . 4 Sarvas Matti . . 5 Kilpelainen Ilkka . . 6 Seppala Raili . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 554 "13C chemical shifts" 417 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-04-29 update author 'update carbonyl carbon shifts' 2006-04-25 original author 'original release' stop_ _Original_release_date 2015-04-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR solution structure and characterization of substrate binding site of the PPIase domain of PrsA protein from Bacillus subtilis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16516208 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tossavainen Helena . . 2 Permi Perttu . . 3 Purhonen Susanna L. . 4 Sarvas Matti . . 5 Kilpelainen Ilkka . . 6 Seppala Raili . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 580 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1822 _Page_last 1826 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_system_PPIase _Saveframe_category molecular_system _Mol_system_name 'PrsA PPIase' _Abbreviation_common PPIase _Enzyme_commission_number 5.2.1.8 loop_ _Mol_system_component_name _Mol_label 'PrsA PPIase' $PrsA_PPIase stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'peptidylprolyl isomerase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PrsA_PPIase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PrsA PPIase' _Abbreviation_common 'PrsA PPIase' _Molecular_mass 10579 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; GSGKIRASHILVADKKTAEE VEKKLKKGEKFEDLAKEYST DSSASKGGDLGWFAKEGQMD ETFSKAAFKLKTGEVSDPVK TQYGYHIIKKTEE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 116 GLY 4 117 LYS 5 118 ILE 6 119 ARG 7 120 ALA 8 121 SER 9 122 HIS 10 123 ILE 11 124 LEU 12 125 VAL 13 126 ALA 14 127 ASP 15 128 LYS 16 129 LYS 17 130 THR 18 131 ALA 19 132 GLU 20 133 GLU 21 134 VAL 22 135 GLU 23 136 LYS 24 137 LYS 25 138 LEU 26 139 LYS 27 140 LYS 28 141 GLY 29 142 GLU 30 143 LYS 31 144 PHE 32 145 GLU 33 146 ASP 34 147 LEU 35 148 ALA 36 149 LYS 37 150 GLU 38 151 TYR 39 152 SER 40 153 THR 41 154 ASP 42 155 SER 43 156 SER 44 157 ALA 45 158 SER 46 159 LYS 47 160 GLY 48 161 GLY 49 162 ASP 50 163 LEU 51 164 GLY 52 165 TRP 53 166 PHE 54 167 ALA 55 168 LYS 56 169 GLU 57 170 GLY 58 171 GLN 59 172 MET 60 173 ASP 61 174 GLU 62 175 THR 63 176 PHE 64 177 SER 65 178 LYS 66 179 ALA 67 180 ALA 68 181 PHE 69 182 LYS 70 183 LEU 71 184 LYS 72 185 THR 73 186 GLY 74 187 GLU 75 188 VAL 76 189 SER 77 190 ASP 78 191 PRO 79 192 VAL 80 193 LYS 81 194 THR 82 195 GLN 83 196 TYR 84 197 GLY 85 198 TYR 86 199 HIS 87 200 ILE 88 201 ILE 89 202 LYS 90 203 LYS 91 204 THR 92 205 GLU 93 206 GLU stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1ZK6 'Nmr Solution Structure Of B. Subtilis Prsa Ppiase' 100.00 93 100.00 100.00 8.02e-45 EMBL CAA40543 '33kDa lipoprotein [Bacillus subtilis]' 97.85 292 100.00 100.00 3.20e-45 EMBL CAA74418 '33kDa lipoprotein [Bacillus subtilis]' 97.85 292 100.00 100.00 3.20e-45 EMBL CAB12835 'molecular chaperone [Bacillus subtilis subsp. subtilis str. 168]' 97.85 292 100.00 100.00 3.20e-45 REF NP_388876 'molecular chaperone [Bacillus subtilis subsp. subtilis str. 168]' 97.85 292 100.00 100.00 3.20e-45 SWISS-PROT P24327 'Foldase protein prsA precursor' 97.85 292 100.00 100.00 3.20e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PrsA_PPIase 'Bacillus subtilis' 1423 Eubacteria . Bacillus subtilis 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 $PrsA_PPIase 'recombinant technology' . . . . . 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 $PrsA_PPIase 0.9 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_Vnmr _Saveframe_category software _Name Vnmr _Version 6.1c loop_ _Task 'Fourier transformation' stop_ _Details . save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.106 loop_ _Task 'peak assignment' stop_ _Details ; Goddard T.D. and Kneller D.G. Sparky 3. University of California, San Francisco. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_iHNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name iHNCA _Sample_label . save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_iHNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name iHNCACB _Sample_label . save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label . save_ save_C(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name C(CCO)NH _Sample_label . save_ save_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_CBCGCDHD_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCGCDHD _Sample_label . save_ save_CBCGCGCEHE_13 _Saveframe_category NMR_applied_experiment _Experiment_name CBCGCGCEHE _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.05 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 . indirect . . . 0.251449530 water H 1 protons ppm 4.83 internal direct . internal . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HNCA HN(CO)CA iHNCA HNCACB CBCA(CO)NH iHNCACB HNCO HN(CA)CO H(CCO)NH C(CCO)NH HCCH-COSY CBCGCDHD CBCGCGCEHE stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'PrsA PPIase' _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 . 3 GLY HA2 H 4.195 0.010 2 2 . 3 GLY HA3 H 3.998 0.013 2 3 . 3 GLY C C 173.86 0.20 1 4 . 3 GLY CA C 45.659 0.094 1 5 . 4 LYS H H 7.965 0.007 1 6 . 4 LYS HA H 5.155 0.005 1 7 . 4 LYS HB2 H 1.877 0.001 2 8 . 4 LYS HB3 H 1.847 0.000 2 9 . 4 LYS HG2 H 1.549 0.000 2 10 . 4 LYS HG3 H 1.200 0.004 2 11 . 4 LYS HD2 H 1.538 0.009 1 12 . 4 LYS HD3 H 1.538 0.009 1 13 . 4 LYS HE2 H 2.892 0.000 1 14 . 4 LYS HE3 H 2.892 0.000 1 15 . 4 LYS C C 176.02 0.20 1 16 . 4 LYS CA C 56.111 0.201 1 17 . 4 LYS CB C 36.832 0.083 1 18 . 4 LYS CG C 26.252 0.139 1 19 . 4 LYS CD C 30.080 0.000 1 20 . 4 LYS CE C 42.333 0.000 1 21 . 4 LYS N N 118.732 0.033 1 22 . 5 ILE H H 8.152 0.007 1 23 . 5 ILE HA H 4.654 0.007 1 24 . 5 ILE HB H 1.454 0.002 1 25 . 5 ILE HG12 H -0.029 0.001 2 26 . 5 ILE HG13 H -0.193 0.003 2 27 . 5 ILE HG2 H 0.497 0.008 1 28 . 5 ILE HD1 H -0.175 0.012 1 29 . 5 ILE C C 171.30 0.20 1 30 . 5 ILE CA C 59.690 0.116 1 31 . 5 ILE CB C 41.513 0.176 1 32 . 5 ILE CG1 C 23.621 0.101 1 33 . 5 ILE CG2 C 17.905 0.167 1 34 . 5 ILE CD1 C 14.137 0.122 1 35 . 5 ILE N N 113.876 0.043 1 36 . 6 ARG H H 7.639 0.008 1 37 . 6 ARG HA H 4.447 0.007 1 38 . 6 ARG HB2 H 0.735 0.004 2 39 . 6 ARG HB3 H -1.126 0.000 2 40 . 6 ARG HG2 H 1.031 0.004 2 41 . 6 ARG HG3 H 0.407 0.002 2 42 . 6 ARG HD2 H 2.523 0.003 2 43 . 6 ARG HD3 H 2.198 0.003 2 44 . 6 ARG HE H 7.175 0.001 1 45 . 6 ARG C C 175.02 0.20 1 46 . 6 ARG CA C 53.259 0.089 1 47 . 6 ARG CB C 32.736 0.140 1 48 . 6 ARG CG C 27.351 0.082 1 49 . 6 ARG CD C 44.452 0.088 1 50 . 6 ARG N N 121.109 0.046 1 51 . 6 ARG NE N 114.069 0.016 1 52 . 7 ALA H H 7.291 0.008 1 53 . 7 ALA HA H 5.222 0.009 1 54 . 7 ALA HB H 1.368 0.009 1 55 . 7 ALA C C 174.66 0.20 1 56 . 7 ALA CA C 50.677 0.192 1 57 . 7 ALA CB C 22.945 0.127 1 58 . 7 ALA N N 122.647 0.044 1 59 . 8 SER H H 9.087 0.006 1 60 . 8 SER HA H 5.805 0.003 1 61 . 8 SER HB2 H 3.985 0.007 2 62 . 8 SER HB3 H 3.190 0.007 2 63 . 8 SER C C 173.16 0.20 1 64 . 8 SER CA C 55.692 0.146 1 65 . 8 SER CB C 67.573 0.188 1 66 . 8 SER N N 114.038 0.027 1 67 . 9 HIS H H 9.693 0.008 1 68 . 9 HIS HA H 6.494 0.010 1 69 . 9 HIS HB2 H 3.363 0.007 1 70 . 9 HIS HB3 H 3.363 0.007 1 71 . 9 HIS HD2 H 7.162 0.005 1 72 . 9 HIS C C 172.93 0.20 1 73 . 9 HIS CA C 54.236 0.127 1 74 . 9 HIS CB C 37.450 0.097 1 75 . 9 HIS CD2 C 116.442 0.016 1 76 . 9 HIS CE1 C 136.697 0.000 1 77 . 9 HIS N N 118.514 0.036 1 78 . 10 ILE H H 8.934 0.007 1 79 . 10 ILE HA H 3.467 0.010 1 80 . 10 ILE HB H 1.397 0.009 1 81 . 10 ILE HG12 H 1.304 0.010 2 82 . 10 ILE HG13 H 0.191 0.009 2 83 . 10 ILE HG2 H 0.581 0.006 1 84 . 10 ILE HD1 H -0.129 0.009 1 85 . 10 ILE C C 172.52 0.20 1 86 . 10 ILE CA C 61.896 0.098 1 87 . 10 ILE CB C 41.718 0.140 1 88 . 10 ILE CG1 C 28.750 0.123 1 89 . 10 ILE CG2 C 17.290 0.157 1 90 . 10 ILE CD1 C 13.600 0.136 1 91 . 10 ILE N N 121.975 0.026 1 92 . 11 LEU H H 7.951 0.009 1 93 . 11 LEU HA H 4.872 0.007 1 94 . 11 LEU HB2 H 1.369 0.009 2 95 . 11 LEU HB3 H 0.414 0.002 2 96 . 11 LEU HG H 1.038 0.001 1 97 . 11 LEU HD1 H 0.597 0.004 1 98 . 11 LEU HD2 H -0.193 0.008 1 99 . 11 LEU C C 174.43 0.20 1 100 . 11 LEU CA C 53.279 0.091 1 101 . 11 LEU CB C 44.752 0.142 1 102 . 11 LEU CG C 27.244 0.056 1 103 . 11 LEU CD1 C 26.648 0.011 2 104 . 11 LEU CD2 C 20.212 0.000 2 105 . 11 LEU N N 129.731 0.056 1 106 . 12 VAL H H 9.095 0.008 1 107 . 12 VAL HA H 5.035 0.012 1 108 . 12 VAL HB H 2.334 0.006 1 109 . 12 VAL HG1 H 0.778 0.003 2 110 . 12 VAL HG2 H 0.732 0.003 2 111 . 12 VAL C C 176.29 0.20 1 112 . 12 VAL CA C 58.722 0.098 1 113 . 12 VAL CB C 35.799 0.075 1 114 . 12 VAL CG1 C 22.862 0.119 2 115 . 12 VAL CG2 C 18.585 0.174 2 116 . 12 VAL N N 117.521 0.051 1 117 . 13 ALA H H 8.902 0.008 1 118 . 13 ALA HA H 4.466 0.007 1 119 . 13 ALA HB H 1.511 0.004 1 120 . 13 ALA C C 178.35 0.20 1 121 . 13 ALA CA C 54.652 0.107 1 122 . 13 ALA CB C 20.471 0.182 1 123 . 13 ALA N N 119.629 0.033 1 124 . 14 ASP H H 7.391 0.008 1 125 . 14 ASP HA H 4.931 0.008 1 126 . 14 ASP HB2 H 2.905 0.001 2 127 . 14 ASP HB3 H 2.727 0.002 2 128 . 14 ASP C C 174.10 0.20 1 129 . 14 ASP CA C 52.215 0.136 1 130 . 14 ASP CB C 43.944 0.088 1 131 . 14 ASP N N 111.194 0.028 1 132 . 15 LYS H H 8.305 0.008 1 133 . 15 LYS HA H 2.745 0.007 1 134 . 15 LYS HB2 H 1.549 0.001 2 135 . 15 LYS HB3 H 1.312 0.001 2 136 . 15 LYS HG2 H 1.240 0.003 2 137 . 15 LYS HG3 H 0.977 0.000 2 138 . 15 LYS HD2 H 1.555 0.002 1 139 . 15 LYS HD3 H 1.555 0.002 1 140 . 15 LYS HE2 H 2.986 0.000 2 141 . 15 LYS HE3 H 2.915 0.000 2 142 . 15 LYS C C 177.79 0.20 1 143 . 15 LYS CA C 59.031 0.114 1 144 . 15 LYS CB C 32.784 0.125 1 145 . 15 LYS CG C 25.124 0.157 1 146 . 15 LYS CD C 29.776 0.067 1 147 . 15 LYS CE C 42.117 0.000 1 148 . 15 LYS N N 123.048 0.025 1 149 . 16 LYS H H 8.226 0.008 1 150 . 16 LYS HA H 4.006 0.004 1 151 . 16 LYS HB2 H 1.835 0.000 2 152 . 16 LYS HB3 H 1.739 0.002 2 153 . 16 LYS HG2 H 1.450 0.000 2 154 . 16 LYS HG3 H 1.381 0.004 2 155 . 16 LYS HD2 H 1.659 0.003 1 156 . 16 LYS HD3 H 1.659 0.003 1 157 . 16 LYS HE2 H 2.972 0.000 1 158 . 16 LYS HE3 H 2.972 0.000 1 159 . 16 LYS C C 179.76 0.20 1 160 . 16 LYS CA C 59.565 0.120 1 161 . 16 LYS CB C 31.916 0.170 1 162 . 16 LYS CG C 24.789 0.127 1 163 . 16 LYS CD C 29.327 0.078 1 164 . 16 LYS CE C 42.133 0.000 1 165 . 16 LYS N N 118.808 0.044 1 166 . 17 THR H H 8.206 0.008 1 167 . 17 THR HA H 3.877 0.002 1 168 . 17 THR HB H 4.005 0.002 1 169 . 17 THR HG2 H 1.346 0.007 1 170 . 17 THR C C 175.82 0.20 1 171 . 17 THR CA C 66.884 0.073 1 172 . 17 THR CB C 67.734 0.000 1 173 . 17 THR CG2 C 22.310 0.137 1 174 . 17 THR N N 117.814 0.041 1 175 . 18 ALA H H 7.621 0.008 1 176 . 18 ALA HA H 3.590 0.004 1 177 . 18 ALA HB H 1.132 0.006 1 178 . 18 ALA C C 178.60 0.20 1 179 . 18 ALA CA C 55.794 0.094 1 180 . 18 ALA CB C 17.312 0.165 1 181 . 18 ALA N N 124.323 0.029 1 182 . 19 GLU H H 8.348 0.010 1 183 . 19 GLU HA H 3.994 0.007 1 184 . 19 GLU HB2 H 2.147 0.003 2 185 . 19 GLU HB3 H 1.948 0.004 2 186 . 19 GLU HG2 H 2.438 0.006 2 187 . 19 GLU HG3 H 2.169 0.011 2 188 . 19 GLU C C 179.16 0.20 1 189 . 19 GLU CA C 59.448 0.123 1 190 . 19 GLU CB C 29.482 0.159 1 191 . 19 GLU CG C 37.235 0.088 1 192 . 19 GLU N N 116.850 0.032 1 193 . 20 GLU H H 7.686 0.011 1 194 . 20 GLU HA H 4.002 0.005 1 195 . 20 GLU HB2 H 2.213 0.005 2 196 . 20 GLU HB3 H 2.167 0.000 2 197 . 20 GLU HG2 H 2.327 0.000 2 198 . 20 GLU HG3 H 2.154 0.000 2 199 . 20 GLU C C 178.77 0.20 1 200 . 20 GLU CA C 59.604 0.093 1 201 . 20 GLU CB C 29.530 0.143 1 202 . 20 GLU CG C 36.147 0.041 1 203 . 20 GLU N N 122.300 0.057 1 204 . 21 VAL H H 7.851 0.008 1 205 . 21 VAL HA H 2.968 0.004 1 206 . 21 VAL HB H 1.856 0.007 1 207 . 21 VAL HG1 H 0.517 0.005 2 208 . 21 VAL HG2 H -0.021 0.011 2 209 . 21 VAL C C 177.61 0.20 1 210 . 21 VAL CA C 67.049 0.124 1 211 . 21 VAL CB C 31.056 0.116 1 212 . 21 VAL CG1 C 22.972 0.231 2 213 . 21 VAL CG2 C 21.675 0.065 2 214 . 21 VAL N N 119.951 0.028 1 215 . 22 GLU H H 8.251 0.006 1 216 . 22 GLU HA H 3.909 0.002 1 217 . 22 GLU HB2 H 2.133 0.005 1 218 . 22 GLU HB3 H 2.133 0.005 1 219 . 22 GLU HG2 H 2.492 0.000 2 220 . 22 GLU HG3 H 2.240 0.000 2 221 . 22 GLU C C 178.78 0.20 1 222 . 22 GLU CA C 59.766 0.075 1 223 . 22 GLU CB C 29.325 0.162 1 224 . 22 GLU CG C 34.474 0.163 1 225 . 22 GLU N N 118.364 0.053 1 226 . 23 LYS H H 7.937 0.007 1 227 . 23 LYS HA H 3.911 0.000 1 228 . 23 LYS HB2 H 1.952 0.000 2 229 . 23 LYS HB3 H 1.880 0.000 2 230 . 23 LYS HG2 H 1.650 0.000 2 231 . 23 LYS HG3 H 1.397 0.008 2 232 . 23 LYS HD2 H 1.639 0.000 1 233 . 23 LYS HD3 H 1.639 0.000 1 234 . 23 LYS HE2 H 2.895 0.000 1 235 . 23 LYS HE3 H 2.895 0.000 1 236 . 23 LYS C C 179.63 0.20 1 237 . 23 LYS CA C 60.046 0.081 1 238 . 23 LYS CB C 32.556 0.058 1 239 . 23 LYS CG C 25.755 0.058 1 240 . 23 LYS CD C 29.565 0.000 1 241 . 23 LYS CE C 42.166 0.000 1 242 . 23 LYS N N 118.639 0.056 1 243 . 24 LYS H H 7.664 0.010 1 244 . 24 LYS HA H 3.932 0.010 1 245 . 24 LYS HB2 H 1.857 0.002 2 246 . 24 LYS HB3 H 1.685 0.006 2 247 . 24 LYS HG2 H 1.711 0.001 2 248 . 24 LYS HG3 H 1.277 0.001 2 249 . 24 LYS HD2 H 1.858 0.002 2 250 . 24 LYS HD3 H 1.529 0.001 2 251 . 24 LYS HE2 H 2.993 0.002 1 252 . 24 LYS HE3 H 2.993 0.002 1 253 . 24 LYS C C 179.35 0.20 1 254 . 24 LYS CA C 60.788 0.090 1 255 . 24 LYS CB C 33.231 0.115 1 256 . 24 LYS CG C 27.990 0.072 1 257 . 24 LYS CD C 29.941 0.041 1 258 . 24 LYS CE C 42.645 0.000 1 259 . 24 LYS N N 120.177 0.033 1 260 . 25 LEU H H 8.398 0.005 1 261 . 25 LEU HA H 4.208 0.007 1 262 . 25 LEU HB2 H 2.036 0.001 2 263 . 25 LEU HB3 H 1.547 0.005 2 264 . 25 LEU HG H 1.589 0.004 1 265 . 25 LEU HD1 H 0.899 0.004 2 266 . 25 LEU HD2 H 0.974 0.002 2 267 . 25 LEU C C 181.99 0.20 1 268 . 25 LEU CA C 57.863 0.127 1 269 . 25 LEU CB C 41.995 0.086 1 270 . 25 LEU CG C 27.223 0.041 1 271 . 25 LEU CD1 C 27.309 0.145 2 272 . 25 LEU CD2 C 25.047 0.162 2 273 . 25 LEU N N 121.882 0.035 1 274 . 26 LYS H H 8.170 0.006 1 275 . 26 LYS HA H 4.122 0.003 1 276 . 26 LYS HB2 H 1.957 0.006 1 277 . 26 LYS HB3 H 1.957 0.006 1 278 . 26 LYS HG2 H 1.675 0.000 2 279 . 26 LYS HG3 H 1.531 0.008 2 280 . 26 LYS HE2 H 2.976 0.000 1 281 . 26 LYS HE3 H 2.976 0.000 1 282 . 26 LYS C C 178.37 0.20 1 283 . 26 LYS CA C 59.238 0.186 1 284 . 26 LYS CB C 32.443 0.112 1 285 . 26 LYS CG C 26.077 0.064 1 286 . 26 LYS CD C 29.149 0.000 1 287 . 26 LYS CE C 42.516 0.000 1 288 . 26 LYS N N 120.923 0.037 1 289 . 27 LYS H H 7.536 0.008 1 290 . 27 LYS HA H 4.355 0.008 1 291 . 27 LYS HB2 H 2.098 0.000 2 292 . 27 LYS HB3 H 2.030 0.001 2 293 . 27 LYS HG2 H 1.644 0.010 2 294 . 27 LYS HG3 H 1.607 0.000 2 295 . 27 LYS HD2 H 1.706 0.000 1 296 . 27 LYS HD3 H 1.706 0.000 1 297 . 27 LYS C C 176.97 0.20 1 298 . 27 LYS CA C 56.700 0.151 1 299 . 27 LYS CB C 32.689 0.126 1 300 . 27 LYS CG C 25.275 0.109 1 301 . 27 LYS CD C 29.418 0.046 1 302 . 27 LYS CE C 42.088 0.000 1 303 . 27 LYS N N 117.761 0.041 1 304 . 28 GLY H H 7.771 0.007 1 305 . 28 GLY HA2 H 4.434 0.001 2 306 . 28 GLY HA3 H 3.717 0.007 2 307 . 28 GLY C C 175.42 0.20 1 308 . 28 GLY CA C 45.384 0.140 1 309 . 28 GLY N N 106.268 0.026 1 310 . 29 GLU H H 7.857 0.008 1 311 . 29 GLU HA H 4.187 0.001 1 312 . 29 GLU HB2 H 2.093 0.006 2 313 . 29 GLU HB3 H 1.571 0.005 2 314 . 29 GLU HG2 H 2.368 0.001 2 315 . 29 GLU HG3 H 2.174 0.011 2 316 . 29 GLU C C 175.62 0.20 1 317 . 29 GLU CA C 58.401 0.152 1 318 . 29 GLU CB C 29.325 0.123 1 319 . 29 GLU CG C 37.801 0.104 1 320 . 29 GLU N N 121.682 0.037 1 321 . 30 LYS H H 9.043 0.007 1 322 . 30 LYS HA H 4.244 0.009 1 323 . 30 LYS HB2 H 1.951 0.000 2 324 . 30 LYS HB3 H 1.909 0.000 2 325 . 30 LYS HG2 H 1.689 0.000 2 326 . 30 LYS HG3 H 1.603 0.004 2 327 . 30 LYS HD2 H 1.784 0.005 1 328 . 30 LYS HD3 H 1.784 0.005 1 329 . 30 LYS HE2 H 3.068 0.000 1 330 . 30 LYS HE3 H 3.068 0.000 1 331 . 30 LYS C C 178.18 0.20 1 332 . 30 LYS CA C 56.641 0.108 1 333 . 30 LYS CB C 32.989 0.060 1 334 . 30 LYS CG C 25.501 0.070 1 335 . 30 LYS CD C 29.115 0.055 1 336 . 30 LYS CE C 42.378 0.000 1 337 . 30 LYS N N 121.383 0.042 1 338 . 31 PHE H H 9.226 0.008 1 339 . 31 PHE HA H 3.619 0.006 1 340 . 31 PHE HB2 H 3.097 0.006 1 341 . 31 PHE HB3 H 3.097 0.006 1 342 . 31 PHE HD1 H 7.042 0.002 1 343 . 31 PHE HD2 H 7.042 0.002 1 344 . 31 PHE HE1 H 6.984 0.001 1 345 . 31 PHE HE2 H 6.984 0.001 1 346 . 31 PHE HZ H 7.136 0.001 1 347 . 31 PHE C C 176.96 0.20 1 348 . 31 PHE CA C 63.080 0.099 1 349 . 31 PHE CB C 40.115 0.102 1 350 . 31 PHE CD1 C 131.673 0.006 1 351 . 31 PHE CD2 C 131.673 0.006 1 352 . 31 PHE CE1 C 130.658 0.003 1 353 . 31 PHE CE2 C 130.658 0.003 1 354 . 31 PHE CZ C 129.683 0.059 1 355 . 31 PHE N N 127.389 0.028 1 356 . 32 GLU H H 10.118 0.008 1 357 . 32 GLU HA H 4.233 0.005 1 358 . 32 GLU HB2 H 2.215 0.001 2 359 . 32 GLU HB3 H 2.135 0.008 2 360 . 32 GLU HG2 H 2.644 0.005 1 361 . 32 GLU HG3 H 2.644 0.005 1 362 . 32 GLU C C 178.77 0.20 1 363 . 32 GLU CA C 60.412 0.177 1 364 . 32 GLU CB C 29.243 0.094 1 365 . 32 GLU CG C 37.159 0.092 1 366 . 32 GLU N N 115.327 0.026 1 367 . 33 ASP H H 6.822 0.008 1 368 . 33 ASP HA H 4.518 0.009 1 369 . 33 ASP HB2 H 2.904 0.000 2 370 . 33 ASP HB3 H 2.817 0.004 2 371 . 33 ASP C C 179.13 0.20 1 372 . 33 ASP CA C 57.194 0.123 1 373 . 33 ASP CB C 40.185 0.080 1 374 . 33 ASP N N 119.606 0.040 1 375 . 34 LEU H H 8.130 0.007 1 376 . 34 LEU HA H 4.294 0.010 1 377 . 34 LEU HB2 H 1.710 0.001 2 378 . 34 LEU HB3 H 1.030 0.002 2 379 . 34 LEU HG H 1.719 0.002 1 380 . 34 LEU HD1 H 0.603 0.003 2 381 . 34 LEU HD2 H 0.996 0.000 2 382 . 34 LEU C C 179.37 0.20 1 383 . 34 LEU CA C 57.418 0.162 1 384 . 34 LEU CB C 42.241 0.095 1 385 . 34 LEU CG C 26.930 0.066 1 386 . 34 LEU CD1 C 27.440 0.226 2 387 . 34 LEU CD2 C 24.027 0.159 2 388 . 34 LEU N N 122.293 0.031 1 389 . 35 ALA H H 8.741 0.008 1 390 . 35 ALA HA H 3.884 0.012 1 391 . 35 ALA HB H 1.287 0.012 1 392 . 35 ALA C C 179.02 0.20 1 393 . 35 ALA CA C 56.021 0.175 1 394 . 35 ALA CB C 17.269 0.186 1 395 . 35 ALA N N 122.829 0.035 1 396 . 36 LYS H H 7.244 0.007 1 397 . 36 LYS HA H 3.908 0.001 1 398 . 36 LYS HB2 H 1.942 0.000 1 399 . 36 LYS HB3 H 1.942 0.000 1 400 . 36 LYS HG2 H 1.679 0.000 2 401 . 36 LYS HG3 H 1.545 0.000 2 402 . 36 LYS HD2 H 1.746 0.000 1 403 . 36 LYS HD3 H 1.746 0.000 1 404 . 36 LYS HE2 H 2.967 0.000 1 405 . 36 LYS HE3 H 2.967 0.000 1 406 . 36 LYS C C 178.77 0.20 1 407 . 36 LYS CA C 59.633 0.098 1 408 . 36 LYS CB C 32.668 0.060 1 409 . 36 LYS CG C 25.873 0.051 1 410 . 36 LYS CD C 29.873 0.068 1 411 . 36 LYS CE C 42.475 0.000 1 412 . 36 LYS N N 116.678 0.037 1 413 . 37 GLU H H 7.702 0.007 1 414 . 37 GLU HA H 3.935 0.011 1 415 . 37 GLU HB2 H 1.946 0.000 2 416 . 37 GLU HB3 H 1.847 0.006 2 417 . 37 GLU HG2 H 1.922 0.000 2 418 . 37 GLU HG3 H 1.336 0.001 2 419 . 37 GLU C C 177.40 0.20 1 420 . 37 GLU CA C 58.839 0.094 1 421 . 37 GLU CB C 31.360 0.069 1 422 . 37 GLU CG C 35.479 0.136 1 423 . 37 GLU N N 118.342 0.031 1 424 . 38 TYR H H 8.575 0.007 1 425 . 38 TYR HA H 4.332 0.011 1 426 . 38 TYR HB2 H 2.576 0.008 1 427 . 38 TYR HB3 H 2.576 0.008 1 428 . 38 TYR HD1 H 7.106 0.002 1 429 . 38 TYR HD2 H 7.106 0.002 1 430 . 38 TYR HE1 H 6.645 0.002 1 431 . 38 TYR HE2 H 6.645 0.002 1 432 . 38 TYR C C 177.01 0.20 1 433 . 38 TYR CA C 60.668 0.087 1 434 . 38 TYR CB C 41.683 0.151 1 435 . 38 TYR CD1 C 132.705 0.001 1 436 . 38 TYR CD2 C 132.705 0.001 1 437 . 38 TYR CE1 C 117.402 0.000 1 438 . 38 TYR CE2 C 117.402 0.000 1 439 . 38 TYR N N 112.393 0.039 1 440 . 39 SER H H 8.322 0.007 1 441 . 39 SER HA H 4.825 0.000 1 442 . 39 SER HB2 H 4.313 0.007 2 443 . 39 SER HB3 H 3.796 0.007 2 444 . 39 SER C C 177.35 0.20 1 445 . 39 SER CA C 57.678 0.096 1 446 . 39 SER CB C 65.040 0.104 1 447 . 39 SER N N 110.430 0.023 1 448 . 40 THR H H 9.187 0.008 1 449 . 40 THR HA H 4.415 0.001 1 450 . 40 THR HB H 4.517 0.007 1 451 . 40 THR HG2 H 1.411 0.005 1 452 . 40 THR C C 175.02 0.20 1 453 . 40 THR CA C 62.036 0.084 1 454 . 40 THR CB C 69.452 0.107 1 455 . 40 THR CG2 C 21.508 0.148 1 456 . 40 THR N N 116.494 0.043 1 457 . 41 ASP H H 7.592 0.008 1 458 . 41 ASP HA H 4.910 0.001 1 459 . 41 ASP HB2 H 2.737 0.001 2 460 . 41 ASP HB3 H 2.329 0.002 2 461 . 41 ASP C C 177.79 0.20 1 462 . 41 ASP CA C 53.305 0.110 1 463 . 41 ASP CB C 44.589 0.098 1 464 . 41 ASP N N 120.139 0.036 1 465 . 42 SER HA H 4.309 0.000 1 466 . 42 SER HB2 H 4.013 0.000 1 467 . 42 SER HB3 H 4.013 0.000 1 468 . 42 SER C C 175.59 0.20 1 469 . 42 SER CA C 61.301 0.008 1 470 . 42 SER CB C 62.594 0.000 1 471 . 43 SER H H 7.597 0.008 1 472 . 43 SER HA H 4.267 0.008 1 473 . 43 SER HB2 H 3.943 0.007 1 474 . 43 SER HB3 H 3.943 0.007 1 475 . 43 SER C C 176.58 0.20 1 476 . 43 SER CA C 60.312 0.136 1 477 . 43 SER CB C 64.340 0.175 1 478 . 43 SER N N 115.455 0.038 1 479 . 44 ALA H H 8.063 0.008 1 480 . 44 ALA HA H 3.842 0.006 1 481 . 44 ALA HB H 1.608 0.008 1 482 . 44 ALA C C 178.99 0.20 1 483 . 44 ALA CA C 56.498 0.092 1 484 . 44 ALA CB C 19.798 0.138 1 485 . 44 ALA N N 130.344 0.039 1 486 . 45 SER H H 7.917 0.007 1 487 . 45 SER HA H 4.295 0.003 1 488 . 45 SER HB2 H 4.095 0.001 2 489 . 45 SER HB3 H 4.013 0.004 2 490 . 45 SER C C 175.27 0.20 1 491 . 45 SER CA C 60.669 0.086 1 492 . 45 SER CB C 62.882 0.090 1 493 . 45 SER N N 108.774 0.050 1 494 . 46 LYS H H 7.724 0.007 1 495 . 46 LYS HA H 4.786 0.009 1 496 . 46 LYS HB2 H 2.273 0.001 2 497 . 46 LYS HB3 H 1.891 0.000 2 498 . 46 LYS HG2 H 1.537 0.003 2 499 . 46 LYS HG3 H 1.502 0.001 2 500 . 46 LYS HD2 H 1.753 0.000 1 501 . 46 LYS HD3 H 1.753 0.000 1 502 . 46 LYS HE2 H 3.018 0.000 1 503 . 46 LYS HE3 H 3.018 0.000 1 504 . 46 LYS C C 177.82 0.20 1 505 . 46 LYS CA C 55.082 0.135 1 506 . 46 LYS CB C 32.364 0.096 1 507 . 46 LYS CG C 24.887 0.081 1 508 . 46 LYS CD C 29.509 0.000 1 509 . 46 LYS CE C 42.119 0.000 1 510 . 46 LYS N N 121.421 0.030 1 511 . 47 GLY H H 8.337 0.008 1 512 . 47 GLY HA2 H 4.217 0.002 2 513 . 47 GLY HA3 H 4.013 0.005 2 514 . 47 GLY C C 173.94 0.20 1 515 . 47 GLY CA C 47.022 0.144 1 516 . 47 GLY N N 109.719 0.065 1 517 . 48 GLY H H 8.179 0.007 1 518 . 48 GLY HA2 H 4.638 0.001 2 519 . 48 GLY HA3 H 3.824 0.006 2 520 . 48 GLY C C 174.07 0.20 1 521 . 48 GLY CA C 44.968 0.131 1 522 . 48 GLY N N 104.965 0.037 1 523 . 49 ASP H H 6.898 0.009 1 524 . 49 ASP HA H 4.730 0.004 1 525 . 49 ASP HB2 H 2.835 0.007 2 526 . 49 ASP HB3 H 2.729 0.002 2 527 . 49 ASP C C 175.23 0.20 1 528 . 49 ASP CA C 56.245 0.147 1 529 . 49 ASP CB C 42.364 0.084 1 530 . 49 ASP N N 117.897 0.030 1 531 . 50 LEU H H 9.063 0.006 1 532 . 50 LEU HA H 4.425 0.004 1 533 . 50 LEU HB2 H 1.863 0.002 2 534 . 50 LEU HB3 H 1.354 0.002 2 535 . 50 LEU HG H 1.716 0.003 1 536 . 50 LEU HD1 H 0.527 0.005 2 537 . 50 LEU HD2 H 0.064 0.004 2 538 . 50 LEU C C 178.54 0.20 1 539 . 50 LEU CA C 54.373 0.124 1 540 . 50 LEU CB C 44.090 0.103 1 541 . 50 LEU CG C 26.547 0.020 1 542 . 50 LEU CD1 C 22.559 0.256 2 543 . 50 LEU CD2 C 26.385 0.085 2 544 . 50 LEU N N 126.240 0.033 1 545 . 51 GLY H H 8.357 0.008 1 546 . 51 GLY HA2 H 4.280 0.001 2 547 . 51 GLY HA3 H 3.495 0.006 2 548 . 51 GLY C C 171.30 0.20 1 549 . 51 GLY CA C 45.365 0.148 1 550 . 51 GLY N N 109.795 0.050 1 551 . 52 TRP H H 8.373 0.008 1 552 . 52 TRP HA H 5.296 0.005 1 553 . 52 TRP HB2 H 2.982 0.012 2 554 . 52 TRP HB3 H 2.806 0.008 2 555 . 52 TRP HD1 H 7.232 0.000 1 556 . 52 TRP HE1 H 10.203 0.002 1 557 . 52 TRP HE3 H 6.922 0.001 1 558 . 52 TRP HZ2 H 7.365 0.003 1 559 . 52 TRP HZ3 H 6.872 0.000 1 560 . 52 TRP HH2 H 6.923 0.002 1 561 . 52 TRP C C 179.16 0.20 1 562 . 52 TRP CA C 56.440 0.068 1 563 . 52 TRP CB C 30.666 0.180 1 564 . 52 TRP CD1 C 126.978 0.007 1 565 . 52 TRP CE3 C 119.275 0.000 1 566 . 52 TRP CZ2 C 114.853 0.004 1 567 . 52 TRP CZ3 C 121.589 0.000 1 568 . 52 TRP CH2 C 124.389 0.000 1 569 . 52 TRP N N 118.255 0.042 1 570 . 52 TRP NE1 N 129.765 0.000 1 571 . 53 PHE H H 9.383 0.007 1 572 . 53 PHE HA H 5.193 0.012 1 573 . 53 PHE HB2 H 3.253 0.012 2 574 . 53 PHE HB3 H 3.076 0.008 2 575 . 53 PHE HD1 H 7.296 0.000 1 576 . 53 PHE HD2 H 7.296 0.000 1 577 . 53 PHE HE1 H 7.117 0.004 1 578 . 53 PHE HE2 H 7.117 0.004 1 579 . 53 PHE HZ H 6.737 0.000 1 580 . 53 PHE C C 172.57 0.20 1 581 . 53 PHE CA C 56.384 0.072 1 582 . 53 PHE CB C 41.435 0.143 1 583 . 53 PHE CD1 C 133.910 0.013 1 584 . 53 PHE CD2 C 133.910 0.013 1 585 . 53 PHE CE1 C 129.285 0.010 1 586 . 53 PHE CE2 C 129.285 0.010 1 587 . 53 PHE CZ C 127.431 0.000 1 588 . 53 PHE N N 119.412 0.030 1 589 . 54 ALA H H 8.445 0.008 1 590 . 54 ALA HA H 5.076 0.007 1 591 . 54 ALA HB H 1.621 0.003 1 592 . 54 ALA C C 177.58 0.20 1 593 . 54 ALA CA C 50.673 0.168 1 594 . 54 ALA CB C 21.672 0.111 1 595 . 54 ALA N N 121.432 0.038 1 596 . 55 LYS H H 8.311 0.008 1 597 . 55 LYS HA H 3.505 0.004 1 598 . 55 LYS HB2 H 1.182 0.003 2 599 . 55 LYS HB3 H 0.772 0.005 2 600 . 55 LYS HG2 H 0.899 0.005 2 601 . 55 LYS HG3 H 0.657 0.003 2 602 . 55 LYS HD2 H 1.303 0.004 1 603 . 55 LYS HD3 H 1.303 0.004 1 604 . 55 LYS HE2 H 2.706 0.005 1 605 . 55 LYS HE3 H 2.706 0.005 1 606 . 55 LYS C C 176.41 0.20 1 607 . 55 LYS CA C 59.561 0.088 1 608 . 55 LYS CB C 32.479 0.091 1 609 . 55 LYS CG C 24.895 0.104 1 610 . 55 LYS CD C 29.603 0.113 1 611 . 55 LYS CE C 42.034 0.007 1 612 . 55 LYS N N 120.375 0.043 1 613 . 56 GLU H H 7.751 0.009 1 614 . 56 GLU HA H 4.668 0.009 1 615 . 56 GLU HB2 H 2.008 0.001 2 616 . 56 GLU HB3 H 1.891 0.001 2 617 . 56 GLU HG2 H 2.196 0.000 2 618 . 56 GLU HG3 H 2.098 0.002 2 619 . 56 GLU C C 176.79 0.20 1 620 . 56 GLU CA C 55.286 0.092 1 621 . 56 GLU CB C 31.491 0.086 1 622 . 56 GLU CG C 36.409 0.113 1 623 . 56 GLU N N 115.291 0.039 1 624 . 57 GLY H H 8.557 0.007 1 625 . 57 GLY HA2 H 4.121 0.008 2 626 . 57 GLY HA3 H 3.915 0.007 2 627 . 57 GLY C C 173.86 0.20 1 628 . 57 GLY CA C 46.427 0.119 1 629 . 57 GLY N N 109.281 0.048 1 630 . 58 GLN H H 8.370 0.008 1 631 . 58 GLN HA H 4.520 0.011 1 632 . 58 GLN HB2 H 2.079 0.007 1 633 . 58 GLN HB3 H 2.079 0.007 1 634 . 58 GLN HG2 H 2.464 0.000 2 635 . 58 GLN HG3 H 2.398 0.004 2 636 . 58 GLN HE21 H 7.741 0.000 2 637 . 58 GLN HE22 H 7.739 0.000 2 638 . 58 GLN C C 175.62 0.20 1 639 . 58 GLN CA C 57.287 0.195 1 640 . 58 GLN CB C 31.424 0.112 1 641 . 58 GLN CG C 34.527 0.108 1 642 . 58 GLN N N 120.071 0.063 1 643 . 58 GLN NE2 N 112.105 0.016 1 644 . 59 MET H H 8.573 0.007 1 645 . 59 MET HA H 4.515 0.007 1 646 . 59 MET HB2 H 1.882 0.011 2 647 . 59 MET HB3 H 1.719 0.012 2 648 . 59 MET HG2 H 1.995 0.000 2 649 . 59 MET HG3 H 1.661 0.000 2 650 . 59 MET HE H 1.220 0.000 1 651 . 59 MET C C 175.82 0.20 1 652 . 59 MET CA C 53.295 0.100 1 653 . 59 MET CB C 33.691 0.076 1 654 . 59 MET CG C 32.719 0.000 1 655 . 59 MET CE C 17.402 0.000 1 656 . 59 MET N N 118.288 0.041 1 657 . 60 ASP H H 8.556 0.011 1 658 . 60 ASP HA H 4.473 0.005 1 659 . 60 ASP HB2 H 2.961 0.005 2 660 . 60 ASP HB3 H 2.609 0.004 2 661 . 60 ASP C C 177.17 0.20 1 662 . 60 ASP CA C 55.450 0.149 1 663 . 60 ASP CB C 43.714 0.177 1 664 . 60 ASP N N 122.475 0.031 1 665 . 61 GLU H H 9.155 0.007 1 666 . 61 GLU HA H 4.305 0.010 1 667 . 61 GLU HB2 H 2.184 0.001 2 668 . 61 GLU HB3 H 2.112 0.001 2 669 . 61 GLU HG2 H 2.435 0.034 2 670 . 61 GLU HG3 H 2.363 0.000 2 671 . 61 GLU C C 177.98 0.20 1 672 . 61 GLU CA C 60.047 0.167 1 673 . 61 GLU CB C 30.300 0.086 1 674 . 61 GLU CG C 36.680 0.067 1 675 . 61 GLU N N 127.635 0.022 1 676 . 62 THR H H 8.420 0.008 1 677 . 62 THR HA H 3.898 0.006 1 678 . 62 THR HB H 4.497 0.007 1 679 . 62 THR HG2 H 1.217 0.007 1 680 . 62 THR C C 177.16 0.20 1 681 . 62 THR CA C 67.065 0.092 1 682 . 62 THR CB C 67.943 0.011 1 683 . 62 THR CG2 C 22.119 0.143 1 684 . 62 THR N N 118.535 0.038 1 685 . 63 PHE H H 8.494 0.006 1 686 . 63 PHE HA H 3.539 0.008 1 687 . 63 PHE HB2 H 3.336 0.006 2 688 . 63 PHE HB3 H 2.556 0.005 2 689 . 63 PHE HD1 H 6.146 0.003 1 690 . 63 PHE HD2 H 6.146 0.003 1 691 . 63 PHE HE1 H 6.830 0.002 1 692 . 63 PHE HE2 H 6.830 0.002 1 693 . 63 PHE HZ H 6.550 0.005 1 694 . 63 PHE C C 176.20 0.20 1 695 . 63 PHE CA C 62.136 0.184 1 696 . 63 PHE CB C 40.134 0.096 1 697 . 63 PHE CD1 C 130.560 0.002 1 698 . 63 PHE CD2 C 130.560 0.002 1 699 . 63 PHE CE1 C 130.520 0.008 1 700 . 63 PHE CE2 C 130.520 0.008 1 701 . 63 PHE CZ C 128.581 0.000 1 702 . 63 PHE N N 122.913 0.040 1 703 . 64 SER H H 9.149 0.008 1 704 . 64 SER HA H 4.103 0.003 1 705 . 64 SER HB2 H 4.213 0.004 1 706 . 64 SER HB3 H 4.213 0.004 1 707 . 64 SER HG H 5.136 0.000 1 708 . 64 SER C C 176.44 0.20 1 709 . 64 SER CA C 62.943 0.165 1 710 . 64 SER CB C 63.393 0.221 1 711 . 64 SER N N 114.539 0.036 1 712 . 65 LYS H H 8.420 0.007 1 713 . 65 LYS HA H 4.000 0.007 1 714 . 65 LYS HB2 H 1.951 0.002 2 715 . 65 LYS HB3 H 1.848 0.007 2 716 . 65 LYS HG2 H 1.741 0.003 2 717 . 65 LYS HG3 H 1.413 0.002 2 718 . 65 LYS HD2 H 1.708 0.000 1 719 . 65 LYS HD3 H 1.708 0.000 1 720 . 65 LYS HE2 H 2.970 0.000 1 721 . 65 LYS HE3 H 2.970 0.000 1 722 . 65 LYS C C 179.18 0.20 1 723 . 65 LYS CA C 60.143 0.071 1 724 . 65 LYS CB C 32.652 0.098 1 725 . 65 LYS CG C 26.309 0.091 1 726 . 65 LYS CD C 29.635 0.000 1 727 . 65 LYS CE C 42.200 0.000 1 728 . 65 LYS N N 120.663 0.046 1 729 . 66 ALA H H 7.202 0.008 1 730 . 66 ALA HA H 4.070 0.003 1 731 . 66 ALA HB H 1.352 0.006 1 732 . 66 ALA C C 180.14 0.20 1 733 . 66 ALA CA C 54.729 0.105 1 734 . 66 ALA CB C 19.469 0.173 1 735 . 66 ALA N N 119.160 0.025 1 736 . 67 ALA H H 8.360 0.007 1 737 . 67 ALA HA H 3.756 0.004 1 738 . 67 ALA HB H 1.241 0.005 1 739 . 67 ALA C C 178.45 0.20 1 740 . 67 ALA CA C 54.700 0.116 1 741 . 67 ALA CB C 18.646 0.121 1 742 . 67 ALA N N 119.826 0.042 1 743 . 68 PHE H H 8.348 0.006 1 744 . 68 PHE HA H 4.012 0.002 1 745 . 68 PHE HB2 H 3.145 0.000 2 746 . 68 PHE HB3 H 3.073 0.003 2 747 . 68 PHE HD1 H 7.624 0.004 1 748 . 68 PHE HD2 H 7.624 0.004 1 749 . 68 PHE HE1 H 7.215 0.006 1 750 . 68 PHE HE2 H 7.215 0.006 1 751 . 68 PHE HZ H 7.441 0.000 1 752 . 68 PHE C C 177.97 0.20 1 753 . 68 PHE CA C 61.195 0.131 1 754 . 68 PHE CB C 39.240 0.149 1 755 . 68 PHE CD1 C 131.327 0.000 1 756 . 68 PHE CD2 C 131.327 0.000 1 757 . 68 PHE CE1 C 131.481 0.000 1 758 . 68 PHE CE2 C 131.481 0.000 1 759 . 68 PHE CZ C 130.362 0.000 1 760 . 68 PHE N N 111.864 0.045 1 761 . 69 LYS H H 7.137 0.007 1 762 . 69 LYS HA H 4.238 0.007 1 763 . 69 LYS HB2 H 1.939 0.001 2 764 . 69 LYS HB3 H 1.883 0.000 2 765 . 69 LYS HG2 H 1.664 0.001 2 766 . 69 LYS HG3 H 1.575 0.000 2 767 . 69 LYS HD2 H 1.711 0.000 1 768 . 69 LYS HD3 H 1.711 0.000 1 769 . 69 LYS HE2 H 2.979 0.000 1 770 . 69 LYS HE3 H 2.979 0.000 1 771 . 69 LYS C C 176.97 0.20 1 772 . 69 LYS CA C 57.304 0.148 1 773 . 69 LYS CB C 33.601 0.066 1 774 . 69 LYS CG C 25.300 0.053 1 775 . 69 LYS CD C 29.582 0.020 1 776 . 69 LYS CE C 42.138 0.000 1 777 . 69 LYS N N 117.524 0.044 1 778 . 70 LEU H H 6.952 0.008 1 779 . 70 LEU HA H 4.161 0.003 1 780 . 70 LEU HB2 H 1.817 0.005 2 781 . 70 LEU HB3 H 1.519 0.002 2 782 . 70 LEU HG H 1.983 0.002 1 783 . 70 LEU HD1 H 0.815 0.009 2 784 . 70 LEU HD2 H 0.578 0.003 2 785 . 70 LEU C C 177.19 0.20 1 786 . 70 LEU CA C 54.865 0.154 1 787 . 70 LEU CB C 42.676 0.144 1 788 . 70 LEU CG C 26.132 0.049 1 789 . 70 LEU CD1 C 26.568 0.141 2 790 . 70 LEU CD2 C 21.842 0.164 2 791 . 70 LEU N N 119.169 0.031 1 792 . 71 LYS H H 8.784 0.007 1 793 . 71 LYS HA H 4.538 0.003 1 794 . 71 LYS HB2 H 1.837 0.000 2 795 . 71 LYS HB3 H 1.582 0.001 2 796 . 71 LYS HG2 H 1.569 0.001 2 797 . 71 LYS HG3 H 1.507 0.000 2 798 . 71 LYS HE2 H 2.986 0.000 1 799 . 71 LYS HE3 H 2.986 0.000 1 800 . 71 LYS C C 177.47 0.20 1 801 . 71 LYS CA C 54.939 0.198 1 802 . 71 LYS CB C 33.444 0.095 1 803 . 71 LYS CG C 25.362 0.045 1 804 . 71 LYS CD C 28.959 0.000 1 805 . 71 LYS CE C 42.154 0.000 1 806 . 71 LYS N N 121.362 0.042 1 807 . 72 THR H H 8.574 0.006 1 808 . 72 THR HA H 3.201 0.004 1 809 . 72 THR HB H 3.879 0.008 1 810 . 72 THR HG2 H 0.959 0.010 1 811 . 72 THR C C 175.63 0.20 1 812 . 72 THR CA C 66.332 0.185 1 813 . 72 THR CB C 67.643 0.067 1 814 . 72 THR CG2 C 23.292 0.132 1 815 . 72 THR N N 118.311 0.038 1 816 . 73 GLY H H 9.025 0.008 1 817 . 73 GLY HA2 H 4.295 0.011 2 818 . 73 GLY HA3 H 3.483 0.006 2 819 . 73 GLY C C 173.14 0.20 1 820 . 73 GLY CA C 45.388 0.132 1 821 . 73 GLY N N 116.827 0.037 1 822 . 74 GLU H H 8.259 0.007 1 823 . 74 GLU HA H 4.244 0.006 1 824 . 74 GLU HB2 H 2.187 0.002 2 825 . 74 GLU HB3 H 1.998 0.001 2 826 . 74 GLU HG2 H 2.304 0.002 2 827 . 74 GLU HG3 H 2.182 0.000 2 828 . 74 GLU C C 173.86 0.20 1 829 . 74 GLU CA C 56.438 0.068 1 830 . 74 GLU CB C 32.278 0.088 1 831 . 74 GLU CG C 37.149 0.028 1 832 . 74 GLU N N 122.610 0.045 1 833 . 75 VAL H H 7.975 0.010 1 834 . 75 VAL HA H 5.121 0.008 1 835 . 75 VAL HB H 1.935 0.002 1 836 . 75 VAL HG1 H 1.115 0.015 2 837 . 75 VAL HG2 H 0.934 0.009 2 838 . 75 VAL C C 177.38 0.20 1 839 . 75 VAL CA C 60.046 0.118 1 840 . 75 VAL CB C 33.778 0.186 1 841 . 75 VAL CG1 C 22.708 0.239 2 842 . 75 VAL CG2 C 21.678 0.143 2 843 . 75 VAL N N 120.413 0.036 1 844 . 76 SER H H 9.854 0.009 1 845 . 76 SER HA H 4.371 0.001 1 846 . 76 SER HB2 H 4.537 0.003 2 847 . 76 SER HB3 H 3.818 0.002 2 848 . 76 SER C C 174.97 0.20 1 849 . 76 SER CA C 59.216 0.174 1 850 . 76 SER CB C 66.276 0.109 1 851 . 76 SER N N 124.992 0.051 1 852 . 77 ASP H H 8.078 0.017 1 853 . 77 ASP HA H 4.901 0.000 1 854 . 77 ASP HB2 H 2.816 0.004 2 855 . 77 ASP HB3 H 2.471 0.005 2 856 . 77 ASP C C 174.06 0.20 1 857 . 77 ASP CA C 54.471 0.120 1 858 . 77 ASP CB C 39.369 0.140 1 859 . 77 ASP N N 118.599 0.125 1 860 . 78 PRO HA H 4.665 0.009 1 861 . 78 PRO HB2 H 2.011 0.006 2 862 . 78 PRO HB3 H 1.875 0.009 2 863 . 78 PRO HG2 H 2.074 0.007 2 864 . 78 PRO HG3 H 1.593 0.009 2 865 . 78 PRO HD2 H 3.999 0.002 2 866 . 78 PRO HD3 H 3.539 0.004 2 867 . 78 PRO C C 176.95 0.20 1 868 . 78 PRO CA C 64.026 0.120 1 869 . 78 PRO CB C 31.520 0.063 1 870 . 78 PRO CG C 28.940 0.096 1 871 . 78 PRO CD C 50.276 0.074 1 872 . 79 VAL H H 9.712 0.008 1 873 . 79 VAL HA H 4.290 0.009 1 874 . 79 VAL HB H 2.034 0.003 1 875 . 79 VAL HG1 H 1.003 0.005 2 876 . 79 VAL HG2 H 0.769 0.007 2 877 . 79 VAL C C 174.83 0.20 1 878 . 79 VAL CA C 61.702 0.158 1 879 . 79 VAL CB C 35.244 0.107 1 880 . 79 VAL CG1 C 20.800 0.189 2 881 . 79 VAL CG2 C 20.748 0.158 2 882 . 79 VAL N N 128.854 0.047 1 883 . 80 LYS H H 8.698 0.010 1 884 . 80 LYS HA H 4.449 0.009 1 885 . 80 LYS HB2 H 1.692 0.002 2 886 . 80 LYS HB3 H 1.315 0.001 2 887 . 80 LYS HG2 H 1.045 0.001 2 888 . 80 LYS HG3 H 0.685 0.002 2 889 . 80 LYS HD2 H 1.544 0.003 2 890 . 80 LYS HD3 H 1.104 0.003 2 891 . 80 LYS HE2 H 2.885 0.000 2 892 . 80 LYS HE3 H 2.858 0.000 2 893 . 80 LYS C C 176.25 0.20 1 894 . 80 LYS CA C 55.883 0.116 1 895 . 80 LYS CB C 33.886 0.115 1 896 . 80 LYS CG C 25.078 0.119 1 897 . 80 LYS CD C 28.853 0.103 1 898 . 80 LYS CE C 42.712 0.115 1 899 . 80 LYS N N 130.314 0.062 1 900 . 81 THR H H 9.272 0.007 1 901 . 81 THR HB H 4.741 0.006 1 902 . 81 THR HG2 H 1.235 0.007 1 903 . 81 THR C C 176.22 0.20 1 904 . 81 THR CA C 60.803 0.078 1 905 . 81 THR CB C 72.879 0.169 1 906 . 81 THR CG2 C 21.259 0.188 1 907 . 81 THR N N 119.269 0.041 1 908 . 82 GLN H H 9.156 0.006 1 909 . 82 GLN HA H 4.158 0.007 1 910 . 82 GLN HB2 H 1.951 0.002 2 911 . 82 GLN HB3 H 1.817 0.001 2 912 . 82 GLN HG2 H 1.814 0.002 2 913 . 82 GLN HG3 H 1.016 0.002 2 914 . 82 GLN HE21 H 7.638 0.000 2 915 . 82 GLN HE22 H 6.862 0.000 2 916 . 82 GLN C C 176.20 0.20 1 917 . 82 GLN CA C 57.634 0.080 1 918 . 82 GLN CB C 28.454 0.110 1 919 . 82 GLN CG C 32.366 0.094 1 920 . 82 GLN N N 117.019 0.039 1 921 . 82 GLN NE2 N 113.285 0.000 1 922 . 83 TYR H H 8.692 0.007 1 923 . 83 TYR HA H 4.455 0.008 1 924 . 83 TYR HB2 H 3.190 0.005 2 925 . 83 TYR HB3 H 2.768 0.003 2 926 . 83 TYR HD1 H 7.280 0.002 1 927 . 83 TYR HD2 H 7.280 0.002 1 928 . 83 TYR HE1 H 6.874 0.002 1 929 . 83 TYR HE2 H 6.874 0.002 1 930 . 83 TYR C C 175.02 0.20 1 931 . 83 TYR CA C 58.706 0.125 1 932 . 83 TYR CB C 38.657 0.114 1 933 . 83 TYR CD1 C 132.564 0.005 1 934 . 83 TYR CD2 C 132.564 0.005 1 935 . 83 TYR CE1 C 118.311 0.000 1 936 . 83 TYR CE2 C 118.311 0.000 1 937 . 83 TYR N N 118.711 0.034 1 938 . 84 GLY H H 7.405 0.010 1 939 . 84 GLY HA2 H 4.340 0.004 2 940 . 84 GLY HA3 H 3.620 0.008 2 941 . 84 GLY C C 169.93 0.20 1 942 . 84 GLY CA C 44.624 0.087 1 943 . 84 GLY N N 107.496 0.055 1 944 . 85 TYR H H 8.949 0.007 1 945 . 85 TYR HA H 5.029 0.008 1 946 . 85 TYR HB2 H 2.581 0.007 2 947 . 85 TYR HB3 H 2.189 0.004 2 948 . 85 TYR HD1 H 6.647 0.004 1 949 . 85 TYR HD2 H 6.647 0.004 1 950 . 85 TYR HE1 H 6.862 0.007 1 951 . 85 TYR HE2 H 6.862 0.007 1 952 . 85 TYR C C 174.60 0.20 1 953 . 85 TYR CA C 57.572 0.085 1 954 . 85 TYR CB C 41.580 0.150 1 955 . 85 TYR CD1 C 131.671 0.006 1 956 . 85 TYR CD2 C 131.671 0.006 1 957 . 85 TYR CE1 C 118.023 0.021 1 958 . 85 TYR CE2 C 118.023 0.021 1 959 . 85 TYR N N 119.169 0.024 1 960 . 86 HIS H H 9.770 0.010 1 961 . 86 HIS HA H 5.769 0.006 1 962 . 86 HIS HB2 H 3.218 0.006 2 963 . 86 HIS HB3 H 3.036 0.003 2 964 . 86 HIS HD2 H 7.362 0.002 1 965 . 86 HIS C C 176.24 0.20 1 966 . 86 HIS CA C 54.078 0.124 1 967 . 86 HIS CB C 31.344 0.095 1 968 . 86 HIS CD2 C 131.194 0.010 1 969 . 86 HIS CE1 C 135.700 0.000 1 970 . 86 HIS N N 119.659 0.038 1 971 . 87 ILE H H 9.149 0.012 1 972 . 87 ILE HA H 4.061 0.003 1 973 . 87 ILE HB H 1.634 0.002 1 974 . 87 ILE HG12 H 1.319 0.005 2 975 . 87 ILE HG13 H 1.015 0.002 2 976 . 87 ILE HG2 H 0.913 0.003 1 977 . 87 ILE HD1 H 0.773 0.002 1 978 . 87 ILE C C 175.23 0.20 1 979 . 87 ILE CA C 62.078 0.096 1 980 . 87 ILE CB C 39.830 0.114 1 981 . 87 ILE CG1 C 28.606 0.078 1 982 . 87 ILE CG2 C 19.340 0.168 1 983 . 87 ILE CD1 C 14.215 0.101 1 984 . 87 ILE N N 123.527 0.034 1 985 . 88 ILE H H 8.767 0.007 1 986 . 88 ILE HA H 4.785 0.007 1 987 . 88 ILE HB H 1.404 0.005 1 988 . 88 ILE HG12 H 1.580 0.002 2 989 . 88 ILE HG13 H 0.683 0.004 2 990 . 88 ILE HG2 H 0.617 0.004 1 991 . 88 ILE HD1 H 0.074 0.007 1 992 . 88 ILE C C 173.33 0.20 1 993 . 88 ILE CA C 60.857 0.085 1 994 . 88 ILE CB C 41.498 0.174 1 995 . 88 ILE CG1 C 27.917 0.087 1 996 . 88 ILE CG2 C 17.294 0.153 1 997 . 88 ILE CD1 C 14.669 0.172 1 998 . 88 ILE N N 128.182 0.050 1 999 . 89 LYS H H 8.929 0.008 1 1000 . 89 LYS HA H 5.241 0.007 1 1001 . 89 LYS HB2 H 0.725 0.001 2 1002 . 89 LYS HB3 H 0.585 0.001 2 1003 . 89 LYS HG2 H 0.810 0.000 2 1004 . 89 LYS HG3 H 0.425 0.003 2 1005 . 89 LYS HD2 H 0.980 0.001 2 1006 . 89 LYS HD3 H 0.818 0.002 2 1007 . 89 LYS HE2 H 2.512 0.000 2 1008 . 89 LYS HE3 H 2.469 0.000 2 1009 . 89 LYS C C 175.81 0.20 1 1010 . 89 LYS CA C 54.155 0.134 1 1011 . 89 LYS CB C 36.885 0.092 1 1012 . 89 LYS CG C 24.756 0.103 1 1013 . 89 LYS CD C 29.904 0.100 1 1014 . 89 LYS CE C 42.132 0.085 1 1015 . 89 LYS N N 125.983 0.053 1 1016 . 90 LYS H H 7.482 0.007 1 1017 . 90 LYS HA H 4.434 0.004 1 1018 . 90 LYS HB2 H 1.845 0.010 2 1019 . 90 LYS HB3 H 1.585 0.006 2 1020 . 90 LYS HG2 H 1.297 0.001 2 1021 . 90 LYS HG3 H 0.907 0.002 2 1022 . 90 LYS HD2 H 1.382 0.003 2 1023 . 90 LYS HD3 H 1.168 0.003 2 1024 . 90 LYS HE2 H 2.683 0.009 1 1025 . 90 LYS HE3 H 2.683 0.009 1 1026 . 90 LYS C C 176.00 0.20 1 1027 . 90 LYS CA C 56.449 0.063 1 1028 . 90 LYS CB C 33.517 0.125 1 1029 . 90 LYS CG C 25.871 0.120 1 1030 . 90 LYS CD C 30.342 0.070 1 1031 . 90 LYS CE C 42.296 0.000 1 1032 . 90 LYS N N 128.320 0.042 1 1033 . 91 THR H H 8.861 0.008 1 1034 . 91 THR HA H 4.330 0.011 1 1035 . 91 THR HB H 4.014 0.002 1 1036 . 91 THR HG2 H 0.858 0.010 1 1037 . 91 THR C C 175.44 0.20 1 1038 . 91 THR CA C 61.992 0.155 1 1039 . 91 THR CB C 69.389 0.098 1 1040 . 91 THR CG2 C 22.145 0.118 1 1041 . 91 THR N N 119.951 0.031 1 1042 . 92 GLU H H 7.406 0.009 1 1043 . 92 GLU HA H 4.401 0.006 1 1044 . 92 GLU HB2 H 1.895 0.004 2 1045 . 92 GLU HB3 H 1.433 0.002 2 1046 . 92 GLU HG2 H 2.366 0.005 2 1047 . 92 GLU HG3 H 2.066 0.008 2 1048 . 92 GLU C C 172.67 0.20 1 1049 . 92 GLU CA C 56.529 0.089 1 1050 . 92 GLU CB C 35.819 0.080 1 1051 . 92 GLU CG C 37.779 0.100 1 1052 . 92 GLU N N 120.195 0.033 1 1053 . 93 GLU H H 7.941 0.007 1 1054 . 93 GLU HA H 4.525 0.004 1 1055 . 93 GLU HB2 H 2.119 0.002 2 1056 . 93 GLU HB3 H 1.852 0.002 2 1057 . 93 GLU HG2 H 2.248 0.000 2 1058 . 93 GLU HG3 H 2.182 0.002 2 1059 . 93 GLU C C 179.75 0.20 1 1060 . 93 GLU CA C 57.536 0.132 1 1061 . 93 GLU CB C 32.751 0.175 1 1062 . 93 GLU CG C 35.777 0.168 1 1063 . 93 GLU N N 122.436 0.040 1 stop_ save_