data_18733 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the protein NB7890A from Shewanella sp ; _BMRB_accession_number 18733 _BMRB_flat_file_name bmr18733.str _Entry_type original _Submission_date 2012-09-21 _Accession_date 2012-09-21 _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 Serrano Pedro . . 2 Geralt Michael . . 3 Pedrini Bill . . 4 Wuthrich Kurt . . 5 Horst Reto . . 6 Augustyniak Wojtek . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 593 "13C chemical shifts" 336 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-10-22 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18732 NP_390345.1 stop_ _Original_release_date 2012-10-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the protein NB7890A from Shewanella sp' _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 Serrano Pedro . . 2 Wuthrich Kurt . . 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 NB7890A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NB7890A $NB7890A 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_NB7890A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NB7890A _Molecular_mass 22935.424 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 208 _Mol_residue_sequence ; SNNENAFYARATELIKLANQ QNQNTEIQTGEVSASFMWAL ARYNAWFGSTSFETKEQMQA KKQEMMDYYMDRYKEMLDAN MEDYIENFDHYRATQKMEDY IENFDHYRATQKSNNENAFY ARATELIKLANQQNQNTEIQ TGEVSASFMWALARYNAWFG STSFETKEQMQAKKQEMMDY YMDRYKEMLDANMEDYIENF DHYRATQK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 ASN 3 3 ASN 4 4 GLU 5 5 ASN 6 6 ALA 7 7 PHE 8 8 TYR 9 9 ALA 10 10 ARG 11 11 ALA 12 12 THR 13 13 GLU 14 14 LEU 15 15 ILE 16 16 LYS 17 17 LEU 18 18 ALA 19 19 ASN 20 20 GLN 21 21 GLN 22 22 ASN 23 23 GLN 24 24 ASN 25 25 THR 26 26 GLU 27 27 ILE 28 28 GLN 29 29 THR 30 30 GLY 31 31 GLU 32 32 VAL 33 33 SER 34 34 ALA 35 35 SER 36 36 PHE 37 37 MET 38 38 TRP 39 39 ALA 40 40 LEU 41 41 ALA 42 42 ARG 43 43 TYR 44 44 ASN 45 45 ALA 46 46 TRP 47 47 PHE 48 48 GLY 49 49 SER 50 50 THR 51 51 SER 52 52 PHE 53 53 GLU 54 54 THR 55 55 LYS 56 56 GLU 57 57 GLN 58 58 MET 59 59 GLN 60 60 ALA 61 61 LYS 62 62 LYS 63 63 GLN 64 64 GLU 65 65 MET 66 66 MET 67 67 ASP 68 68 TYR 69 69 TYR 70 70 MET 71 71 ASP 72 72 ARG 73 73 TYR 74 74 LYS 75 75 GLU 76 76 MET 77 77 LEU 78 78 ASP 79 79 ALA 80 80 ASN 81 81 MET 82 82 GLU 83 83 ASP 84 84 TYR 85 85 ILE 86 86 GLU 87 87 ASN 88 88 PHE 89 89 ASP 90 90 HIS 91 91 TYR 92 92 ARG 93 93 ALA 94 94 THR 95 95 GLN 96 96 LYS 97 97 MET 98 98 GLU 99 99 ASP 100 100 TYR 101 101 ILE 102 102 GLU 103 103 ASN 104 104 PHE 105 105 ASP 106 106 HIS 107 107 TYR 108 108 ARG 109 109 ALA 110 110 THR 111 111 GLN 112 112 LYS 113 113 SER 114 114 ASN 115 115 ASN 116 116 GLU 117 117 ASN 118 118 ALA 119 119 PHE 120 120 TYR 121 121 ALA 122 122 ARG 123 123 ALA 124 124 THR 125 125 GLU 126 126 LEU 127 127 ILE 128 128 LYS 129 129 LEU 130 130 ALA 131 131 ASN 132 132 GLN 133 133 GLN 134 134 ASN 135 135 GLN 136 136 ASN 137 137 THR 138 138 GLU 139 139 ILE 140 140 GLN 141 141 THR 142 142 GLY 143 143 GLU 144 144 VAL 145 145 SER 146 146 ALA 147 147 SER 148 148 PHE 149 149 MET 150 150 TRP 151 151 ALA 152 152 LEU 153 153 ALA 154 154 ARG 155 155 TYR 156 156 ASN 157 157 ALA 158 158 TRP 159 159 PHE 160 160 GLY 161 161 SER 162 162 THR 163 163 SER 164 164 PHE 165 165 GLU 166 166 THR 167 167 LYS 168 168 GLU 169 169 GLN 170 170 MET 171 171 GLN 172 172 ALA 173 173 LYS 174 174 LYS 175 175 GLN 176 176 GLU 177 177 MET 178 178 MET 179 179 ASP 180 180 TYR 181 181 TYR 182 182 MET 183 183 ASP 184 184 ARG 185 185 TYR 186 186 LYS 187 187 GLU 188 188 MET 189 189 LEU 190 190 ASP 191 191 ALA 192 192 ASN 193 193 MET 194 194 GLU 195 195 ASP 196 196 TYR 197 197 ILE 198 198 GLU 199 199 ASN 200 200 PHE 201 201 ASP 202 202 HIS 203 203 TYR 204 204 ARG 205 205 ALA 206 206 THR 207 207 GLN 208 208 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NB7890A g-proteobacteria 50422 Bacteria . Shewanella sp 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 $NB7890A 'recombinant technology' . Escherichia coli . pSpeedET 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 $NB7890A 1.2 mM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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' 0.220 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' 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 NB7890A _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 ASN HA H 4.590 0.009 1 2 2 2 ASN HB2 H 2.699 0.009 1 3 2 2 ASN HB3 H 2.647 0.009 1 4 2 2 ASN HD21 H 7.519 0.009 1 5 2 2 ASN HD22 H 6.827 0.009 1 6 2 2 ASN CA C 53.554 0.190 1 7 2 2 ASN CB C 38.650 0.190 1 8 2 2 ASN ND2 N 112.838 0.120 1 9 3 3 ASN HA H 4.526 0.009 1 10 3 3 ASN HB2 H 2.639 0.009 1 11 3 3 ASN HB3 H 2.562 0.009 1 12 3 3 ASN HD21 H 7.422 0.009 1 13 3 3 ASN HD22 H 6.772 0.009 1 14 3 3 ASN CA C 53.720 0.190 1 15 3 3 ASN CB C 38.473 0.190 1 16 3 3 ASN ND2 N 112.831 0.120 1 17 4 4 GLU H H 8.362 0.009 1 18 4 4 GLU HA H 4.086 0.009 1 19 4 4 GLU HB2 H 1.974 0.009 1 20 4 4 GLU HB3 H 1.884 0.009 1 21 4 4 GLU HG2 H 2.121 0.009 1 22 4 4 GLU HG3 H 2.121 0.009 1 23 4 4 GLU CA C 57.656 0.190 1 24 4 4 GLU CB C 29.649 0.190 1 25 4 4 GLU CG C 36.398 0.190 1 26 4 4 GLU N N 121.638 0.120 1 27 5 5 ASN H H 8.312 0.009 1 28 5 5 ASN HA H 4.531 0.009 1 29 5 5 ASN HB2 H 2.824 0.009 1 30 5 5 ASN HB3 H 2.824 0.009 1 31 5 5 ASN HD21 H 7.612 0.009 1 32 5 5 ASN HD22 H 6.830 0.009 1 33 5 5 ASN CA C 55.114 0.190 1 34 5 5 ASN CB C 38.417 0.190 1 35 5 5 ASN N N 118.543 0.120 1 36 5 5 ASN ND2 N 112.383 0.120 1 37 6 6 ALA H H 8.263 0.009 1 38 6 6 ALA HA H 4.057 0.009 1 39 6 6 ALA HB H 1.340 0.009 1 40 6 6 ALA CA C 55.266 0.190 1 41 6 6 ALA CB C 18.099 0.190 1 42 6 6 ALA N N 123.531 0.120 1 43 7 7 PHE H H 7.693 0.009 1 44 7 7 PHE HA H 3.777 0.009 1 45 7 7 PHE HB2 H 2.863 0.009 1 46 7 7 PHE HB3 H 2.863 0.009 1 47 7 7 PHE HD1 H 6.201 0.009 1 48 7 7 PHE HD2 H 6.201 0.009 1 49 7 7 PHE HE1 H 6.436 0.009 1 50 7 7 PHE HE2 H 6.436 0.009 1 51 7 7 PHE HZ H 6.839 0.009 1 52 7 7 PHE CA C 61.179 0.190 1 53 7 7 PHE CB C 38.947 0.190 1 54 7 7 PHE CD1 C 131.618 0.190 1 55 7 7 PHE CD2 C 131.618 0.190 1 56 7 7 PHE CE1 C 130.469 0.190 1 57 7 7 PHE CE2 C 130.469 0.190 1 58 7 7 PHE CZ C 129.200 0.190 1 59 7 7 PHE N N 119.588 0.120 1 60 8 8 TYR H H 7.503 0.009 1 61 8 8 TYR HA H 4.007 0.009 1 62 8 8 TYR HB2 H 3.150 0.009 1 63 8 8 TYR HB3 H 2.782 0.009 1 64 8 8 TYR HD1 H 6.923 0.009 1 65 8 8 TYR HD2 H 6.923 0.009 1 66 8 8 TYR HE1 H 6.209 0.009 1 67 8 8 TYR HE2 H 6.209 0.009 1 68 8 8 TYR CA C 61.117 0.190 1 69 8 8 TYR CB C 37.370 0.190 1 70 8 8 TYR CD1 C 132.803 0.190 1 71 8 8 TYR CD2 C 132.803 0.190 1 72 8 8 TYR CE1 C 118.179 0.190 1 73 8 8 TYR CE2 C 118.179 0.190 1 74 8 8 TYR N N 116.300 0.120 1 75 9 9 ALA H H 8.334 0.009 1 76 9 9 ALA HA H 4.074 0.009 1 77 9 9 ALA HB H 1.417 0.009 1 78 9 9 ALA CA C 55.415 0.190 1 79 9 9 ALA CB C 17.797 0.190 1 80 9 9 ALA N N 124.516 0.120 1 81 10 10 ARG H H 8.089 0.009 1 82 10 10 ARG HA H 3.857 0.009 1 83 10 10 ARG HB2 H 1.891 0.009 1 84 10 10 ARG HB3 H 1.399 0.009 1 85 10 10 ARG HG2 H 2.059 0.009 1 86 10 10 ARG HG3 H 0.982 0.009 1 87 10 10 ARG HD2 H 2.743 0.009 1 88 10 10 ARG HD3 H 3.245 0.009 1 89 10 10 ARG HE H 7.920 0.009 1 90 10 10 ARG CA C 60.070 0.190 1 91 10 10 ARG CB C 31.179 0.190 1 92 10 10 ARG CG C 28.654 0.190 1 93 10 10 ARG CD C 43.793 0.190 1 94 10 10 ARG N N 118.255 0.120 1 95 10 10 ARG NE N 82.710 0.120 1 96 11 11 ALA H H 7.484 0.009 1 97 11 11 ALA HA H 4.079 0.009 1 98 11 11 ALA HB H 1.672 0.009 1 99 11 11 ALA CA C 55.152 0.190 1 100 11 11 ALA CB C 19.072 0.190 1 101 11 11 ALA N N 119.258 0.120 1 102 12 12 THR H H 8.620 0.009 1 103 12 12 THR HA H 3.761 0.009 1 104 12 12 THR HB H 4.254 0.009 1 105 12 12 THR HG2 H 1.139 0.009 1 106 12 12 THR CA C 67.028 0.190 1 107 12 12 THR CB C 68.661 0.190 1 108 12 12 THR CG2 C 21.655 0.190 1 109 12 12 THR N N 114.669 0.120 1 110 13 13 GLU H H 7.599 0.009 1 111 13 13 GLU HA H 3.782 0.009 1 112 13 13 GLU HB2 H 1.850 0.009 1 113 13 13 GLU HB3 H 1.850 0.009 1 114 13 13 GLU HG2 H 2.333 0.009 1 115 13 13 GLU HG3 H 2.129 0.009 1 116 13 13 GLU CA C 59.781 0.190 1 117 13 13 GLU CB C 29.713 0.190 1 118 13 13 GLU CG C 36.602 0.190 1 119 13 13 GLU N N 120.838 0.120 1 120 14 14 LEU H H 7.026 0.009 1 121 14 14 LEU HA H 3.616 0.009 1 122 14 14 LEU HB2 H 1.010 0.009 1 123 14 14 LEU HB3 H 1.890 0.009 1 124 14 14 LEU HG H 0.459 0.009 1 125 14 14 LEU HD1 H 0.122 0.009 1 126 14 14 LEU HD2 H 0.122 0.009 1 127 14 14 LEU CA C 58.363 0.190 1 128 14 14 LEU CB C 42.109 0.190 1 129 14 14 LEU CG C 27.553 0.190 1 130 14 14 LEU CD1 C 23.835 0.190 1 131 14 14 LEU N N 119.831 0.120 1 132 15 15 ILE H H 7.982 0.009 1 133 15 15 ILE HA H 3.376 0.009 1 134 15 15 ILE HB H 1.800 0.009 1 135 15 15 ILE HG12 H 1.108 0.009 1 136 15 15 ILE HG13 H 1.024 0.009 1 137 15 15 ILE HG2 H 0.862 0.009 1 138 15 15 ILE HD1 H 1.023 0.009 1 139 15 15 ILE CA C 66.274 0.190 1 140 15 15 ILE CB C 38.343 0.190 1 141 15 15 ILE CG1 C 30.994 0.190 1 142 15 15 ILE CG2 C 17.007 0.190 1 143 15 15 ILE CD1 C 13.467 0.190 1 144 15 15 ILE N N 119.150 0.120 1 145 16 16 LYS H H 8.376 0.009 1 146 16 16 LYS HA H 3.808 0.009 1 147 16 16 LYS HB2 H 1.714 0.009 1 148 16 16 LYS HB3 H 1.714 0.009 1 149 16 16 LYS HG2 H 1.216 0.009 1 150 16 16 LYS HG3 H 1.479 0.009 1 151 16 16 LYS HD2 H 1.516 0.009 1 152 16 16 LYS HD3 H 1.516 0.009 1 153 16 16 LYS HE2 H 2.779 0.009 1 154 16 16 LYS HE3 H 2.779 0.009 1 155 16 16 LYS CA C 59.950 0.190 1 156 16 16 LYS CB C 32.109 0.190 1 157 16 16 LYS CG C 25.483 0.190 1 158 16 16 LYS CD C 29.513 0.190 1 159 16 16 LYS CE C 41.842 0.190 1 160 16 16 LYS N N 118.734 0.120 1 161 17 17 LEU H H 7.147 0.009 1 162 17 17 LEU HA H 4.017 0.009 1 163 17 17 LEU HB2 H 1.232 0.009 1 164 17 17 LEU HB3 H 1.601 0.009 1 165 17 17 LEU HG H 1.149 0.009 1 166 17 17 LEU HD1 H 0.755 0.009 1 167 17 17 LEU HD2 H 0.574 0.009 1 168 17 17 LEU CA C 57.733 0.190 1 169 17 17 LEU CB C 40.385 0.190 1 170 17 17 LEU CG C 26.988 0.190 1 171 17 17 LEU CD1 C 22.930 0.190 1 172 17 17 LEU CD2 C 26.781 0.190 1 173 17 17 LEU N N 121.376 0.120 1 174 18 18 ALA H H 7.756 0.009 1 175 18 18 ALA HA H 3.547 0.009 1 176 18 18 ALA HB H 0.605 0.009 1 177 18 18 ALA CA C 55.031 0.190 1 178 18 18 ALA CB C 17.716 0.190 1 179 18 18 ALA N N 123.298 0.120 1 180 19 19 ASN H H 8.584 0.009 1 181 19 19 ASN HA H 4.504 0.009 1 182 19 19 ASN HB2 H 2.770 0.009 1 183 19 19 ASN HB3 H 2.613 0.009 1 184 19 19 ASN HD21 H 6.525 0.009 1 185 19 19 ASN HD22 H 7.425 0.009 1 186 19 19 ASN CA C 55.633 0.190 1 187 19 19 ASN CB C 37.683 0.190 1 188 19 19 ASN N N 114.581 0.120 1 189 19 19 ASN ND2 N 111.959 0.120 1 190 20 20 GLN H H 7.934 0.009 1 191 20 20 GLN HA H 3.959 0.009 1 192 20 20 GLN HB2 H 2.165 0.009 1 193 20 20 GLN HB3 H 2.165 0.009 1 194 20 20 GLN HG2 H 2.327 0.009 1 195 20 20 GLN HG3 H 2.215 0.009 1 196 20 20 GLN HE21 H 7.363 0.009 1 197 20 20 GLN HE22 H 6.683 0.009 1 198 20 20 GLN CA C 58.913 0.190 1 199 20 20 GLN CB C 28.293 0.190 1 200 20 20 GLN CG C 33.989 0.190 1 201 20 20 GLN N N 122.054 0.120 1 202 20 20 GLN NE2 N 111.602 0.120 1 203 21 21 GLN H H 8.300 0.009 1 204 21 21 GLN HA H 3.863 0.009 1 205 21 21 GLN HB2 H 2.568 0.009 1 206 21 21 GLN HB3 H 1.455 0.009 1 207 21 21 GLN HG2 H 2.629 0.009 1 208 21 21 GLN HG3 H 2.229 0.009 1 209 21 21 GLN HE21 H 5.937 0.009 1 210 21 21 GLN HE22 H 7.842 0.009 1 211 21 21 GLN CA C 58.371 0.190 1 212 21 21 GLN CB C 27.603 0.190 1 213 21 21 GLN CG C 32.909 0.190 1 214 21 21 GLN N N 120.962 0.120 1 215 21 21 GLN NE2 N 107.236 0.120 1 216 22 22 ASN H H 7.834 0.009 1 217 22 22 ASN HA H 4.550 0.009 1 218 22 22 ASN HB2 H 2.899 0.009 1 219 22 22 ASN HB3 H 2.747 0.009 1 220 22 22 ASN HD21 H 6.911 0.009 1 221 22 22 ASN HD22 H 7.577 0.009 1 222 22 22 ASN CA C 53.545 0.190 1 223 22 22 ASN CB C 39.752 0.190 1 224 22 22 ASN N N 114.486 0.120 1 225 22 22 ASN ND2 N 112.254 0.120 1 226 23 23 GLN H H 7.473 0.009 1 227 23 23 GLN HA H 4.121 0.009 1 228 23 23 GLN HB2 H 2.109 0.009 1 229 23 23 GLN HB3 H 2.022 0.009 1 230 23 23 GLN HG2 H 2.471 0.009 1 231 23 23 GLN HG3 H 2.401 0.009 1 232 23 23 GLN HE21 H 7.345 0.009 1 233 23 23 GLN HE22 H 6.745 0.009 1 234 23 23 GLN CA C 56.336 0.190 1 235 23 23 GLN CB C 28.367 0.190 1 236 23 23 GLN CG C 33.892 0.190 1 237 23 23 GLN N N 117.002 0.120 1 238 23 23 GLN NE2 N 111.966 0.120 1 239 24 24 ASN H H 7.468 0.009 1 240 24 24 ASN HA H 4.554 0.009 1 241 24 24 ASN HB2 H 2.825 0.009 1 242 24 24 ASN HB3 H 2.777 0.009 1 243 24 24 ASN HD21 H 7.452 0.009 1 244 24 24 ASN HD22 H 6.953 0.009 1 245 24 24 ASN CA C 53.550 0.190 1 246 24 24 ASN CB C 38.856 0.190 1 247 24 24 ASN N N 117.868 0.120 1 248 24 24 ASN ND2 N 112.103 0.120 1 249 25 25 THR H H 8.176 0.009 1 250 25 25 THR HA H 4.193 0.009 1 251 25 25 THR HB H 4.275 0.009 1 252 25 25 THR HG2 H 1.193 0.009 1 253 25 25 THR CA C 63.026 0.190 1 254 25 25 THR CB C 69.388 0.190 1 255 25 25 THR CG2 C 21.645 0.190 1 256 25 25 THR N N 115.612 0.120 1 257 26 26 GLU H H 8.370 0.009 1 258 26 26 GLU HA H 4.213 0.009 1 259 26 26 GLU HB2 H 1.872 0.009 1 260 26 26 GLU HB3 H 2.080 0.009 1 261 26 26 GLU HG2 H 2.216 0.009 1 262 26 26 GLU HG3 H 2.130 0.009 1 263 26 26 GLU CA C 56.803 0.190 1 264 26 26 GLU CB C 29.566 0.190 1 265 26 26 GLU CG C 36.595 0.190 1 266 26 26 GLU N N 119.600 0.120 1 267 27 27 ILE H H 7.395 0.009 1 268 27 27 ILE HA H 4.320 0.009 1 269 27 27 ILE HB H 1.776 0.009 1 270 27 27 ILE HG12 H 1.121 0.009 1 271 27 27 ILE HG13 H 1.321 0.009 1 272 27 27 ILE HG2 H 0.775 0.009 1 273 27 27 ILE HD1 H 0.681 0.009 1 274 27 27 ILE CA C 59.638 0.190 1 275 27 27 ILE CB C 39.531 0.190 1 276 27 27 ILE CG1 C 26.730 0.190 1 277 27 27 ILE CG2 C 17.984 0.190 1 278 27 27 ILE CD1 C 13.447 0.190 1 279 27 27 ILE N N 118.383 0.120 1 280 28 28 GLN H H 8.576 0.009 1 281 28 28 GLN HA H 4.593 0.009 1 282 28 28 GLN HB2 H 1.932 0.009 1 283 28 28 GLN HB3 H 2.300 0.009 1 284 28 28 GLN HG2 H 2.388 0.009 1 285 28 28 GLN HG3 H 2.415 0.009 1 286 28 28 GLN HE21 H 7.520 0.009 1 287 28 28 GLN HE22 H 6.800 0.009 1 288 28 28 GLN CA C 54.684 0.190 1 289 28 28 GLN CB C 30.183 0.190 1 290 28 28 GLN CG C 33.951 0.190 1 291 28 28 GLN N N 122.321 0.120 1 292 28 28 GLN NE2 N 113.135 0.120 1 293 29 29 THR H H 8.609 0.009 1 294 29 29 THR HA H 3.916 0.009 1 295 29 29 THR HB H 3.852 0.009 1 296 29 29 THR HG2 H 1.081 0.009 1 297 29 29 THR CA C 65.895 0.190 1 298 29 29 THR CB C 68.708 0.190 1 299 29 29 THR CG2 C 22.883 0.190 1 300 29 29 THR N N 119.517 0.120 1 301 30 30 GLY H H 8.923 0.009 1 302 30 30 GLY HA2 H 3.388 0.009 1 303 30 30 GLY HA3 H 4.026 0.009 1 304 30 30 GLY CA C 47.126 0.190 1 305 30 30 GLY N N 109.285 0.120 1 306 31 31 GLU H H 7.692 0.009 1 307 31 31 GLU HA H 4.259 0.009 1 308 31 31 GLU HB2 H 2.258 0.009 1 309 31 31 GLU HB3 H 2.065 0.009 1 310 31 31 GLU HG2 H 2.282 0.009 1 311 31 31 GLU HG3 H 2.236 0.009 1 312 31 31 GLU CA C 59.424 0.190 1 313 31 31 GLU CB C 29.410 0.190 1 314 31 31 GLU CG C 37.968 0.190 1 315 31 31 GLU N N 120.940 0.120 1 316 32 32 VAL H H 7.632 0.009 1 317 32 32 VAL HA H 3.568 0.009 1 318 32 32 VAL HB H 2.236 0.009 1 319 32 32 VAL HG1 H 0.916 0.009 1 320 32 32 VAL HG2 H 0.743 0.009 1 321 32 32 VAL CA C 66.122 0.190 1 322 32 32 VAL CB C 31.157 0.190 1 323 32 32 VAL CG1 C 21.746 0.190 1 324 32 32 VAL CG2 C 23.349 0.190 1 325 32 32 VAL N N 122.718 0.120 1 326 33 33 SER H H 8.178 0.009 1 327 33 33 SER HA H 4.112 0.009 1 328 33 33 SER HB2 H 3.729 0.009 1 329 33 33 SER HB3 H 4.005 0.009 1 330 33 33 SER CA C 62.119 0.190 1 331 33 33 SER CB C 63.293 0.190 1 332 33 33 SER N N 114.886 0.120 1 333 34 34 ALA H H 7.675 0.009 1 334 34 34 ALA HA H 4.505 0.009 1 335 34 34 ALA HB H 1.740 0.009 1 336 34 34 ALA CA C 55.790 0.190 1 337 34 34 ALA CB C 18.845 0.190 1 338 34 34 ALA N N 121.240 0.120 1 339 35 35 SER H H 7.998 0.009 1 340 35 35 SER HA H 3.420 0.009 1 341 35 35 SER HB2 H 2.615 0.009 1 342 35 35 SER HB3 H 3.504 0.009 1 343 35 35 SER CA C 61.316 0.190 1 344 35 35 SER CB C 62.547 0.190 1 345 35 35 SER N N 111.131 0.120 1 346 36 36 PHE H H 7.909 0.009 1 347 36 36 PHE HA H 4.490 0.009 1 348 36 36 PHE HB2 H 3.480 0.009 1 349 36 36 PHE HB3 H 3.118 0.009 1 350 36 36 PHE HD1 H 6.878 0.009 1 351 36 36 PHE HD2 H 6.878 0.009 1 352 36 36 PHE HE1 H 6.814 0.009 1 353 36 36 PHE HE2 H 6.814 0.009 1 354 36 36 PHE HZ H 6.673 0.009 1 355 36 36 PHE CA C 57.592 0.190 1 356 36 36 PHE CB C 38.111 0.190 1 357 36 36 PHE CD1 C 130.002 0.190 1 358 36 36 PHE CD2 C 130.002 0.190 1 359 36 36 PHE CE1 C 130.004 0.190 1 360 36 36 PHE CE2 C 130.004 0.190 1 361 36 36 PHE CZ C 127.678 0.190 1 362 36 36 PHE N N 127.676 0.120 1 363 37 37 MET H H 8.127 0.009 1 364 37 37 MET HA H 3.859 0.009 1 365 37 37 MET HB2 H 2.407 0.009 1 366 37 37 MET HB3 H 2.407 0.009 1 367 37 37 MET HG2 H 2.999 0.009 1 368 37 37 MET HG3 H 2.999 0.009 1 369 37 37 MET HE H 2.310 0.009 1 370 37 37 MET CA C 59.444 0.190 1 371 37 37 MET CB C 33.517 0.190 1 372 37 37 MET CG C 33.514 0.190 1 373 37 37 MET CE C 18.531 0.190 1 374 37 37 MET N N 119.851 0.120 1 375 38 38 TRP H H 8.477 0.009 1 376 38 38 TRP HA H 3.981 0.009 1 377 38 38 TRP HB2 H 3.651 0.009 1 378 38 38 TRP HB3 H 3.068 0.009 1 379 38 38 TRP HD1 H 6.980 0.009 1 380 38 38 TRP HE1 H 10.732 0.009 1 381 38 38 TRP HZ2 H 7.654 0.009 1 382 38 38 TRP HZ3 H 7.154 0.009 1 383 38 38 TRP HH2 H 7.166 0.009 1 384 38 38 TRP CA C 62.129 0.190 1 385 38 38 TRP CB C 29.930 0.190 1 386 38 38 TRP CD1 C 126.029 0.190 1 387 38 38 TRP CZ2 C 115.942 0.190 1 388 38 38 TRP CZ3 C 121.717 0.190 1 389 38 38 TRP CH2 C 124.752 0.190 1 390 38 38 TRP N N 121.153 0.120 1 391 38 38 TRP NE1 N 129.311 0.120 1 392 39 39 ALA H H 8.382 0.009 1 393 39 39 ALA HA H 3.880 0.009 1 394 39 39 ALA HB H 1.929 0.009 1 395 39 39 ALA CA C 55.231 0.190 1 396 39 39 ALA CB C 20.477 0.190 1 397 39 39 ALA N N 119.518 0.120 1 398 40 40 LEU H H 7.801 0.009 1 399 40 40 LEU HA H 2.741 0.009 1 400 40 40 LEU HB2 H 0.964 0.009 1 401 40 40 LEU HB3 H 1.678 0.009 1 402 40 40 LEU HG H 1.470 0.009 1 403 40 40 LEU HD1 H 0.547 0.009 1 404 40 40 LEU HD2 H 0.373 0.009 1 405 40 40 LEU CA C 56.979 0.190 1 406 40 40 LEU CB C 40.563 0.190 1 407 40 40 LEU CG C 26.266 0.190 1 408 40 40 LEU CD1 C 27.499 0.190 1 409 40 40 LEU CD2 C 24.290 0.190 1 410 40 40 LEU N N 116.794 0.120 1 411 41 41 ALA H H 8.348 0.009 1 412 41 41 ALA HA H 3.663 0.009 1 413 41 41 ALA HB H 0.918 0.009 1 414 41 41 ALA CA C 54.943 0.190 1 415 41 41 ALA CB C 17.512 0.190 1 416 41 41 ALA N N 120.249 0.120 1 417 42 42 ARG H H 8.545 0.009 1 418 42 42 ARG HA H 3.315 0.009 1 419 42 42 ARG HB2 H 1.681 0.009 1 420 42 42 ARG HB3 H 1.681 0.009 1 421 42 42 ARG HG2 H 1.469 0.009 1 422 42 42 ARG HG3 H 1.420 0.009 1 423 42 42 ARG HD2 H 2.837 0.009 1 424 42 42 ARG HD3 H 3.006 0.009 1 425 42 42 ARG CA C 60.027 0.190 1 426 42 42 ARG CB C 29.084 0.190 1 427 42 42 ARG CG C 27.832 0.190 1 428 42 42 ARG CD C 43.906 0.190 1 429 42 42 ARG N N 118.787 0.120 1 430 43 43 TYR H H 8.540 0.009 1 431 43 43 TYR HA H 3.956 0.009 1 432 43 43 TYR HB2 H 2.990 0.009 1 433 43 43 TYR HB3 H 2.777 0.009 1 434 43 43 TYR HD1 H 6.880 0.009 1 435 43 43 TYR HD2 H 6.880 0.009 1 436 43 43 TYR HE1 H 6.487 0.009 1 437 43 43 TYR HE2 H 6.487 0.009 1 438 43 43 TYR CA C 63.225 0.190 1 439 43 43 TYR CB C 39.819 0.190 1 440 43 43 TYR CD1 C 132.518 0.190 1 441 43 43 TYR CD2 C 132.518 0.190 1 442 43 43 TYR CE1 C 117.774 0.190 1 443 43 43 TYR CE2 C 117.774 0.190 1 444 43 43 TYR N N 122.429 0.120 1 445 44 44 ASN H H 9.124 0.009 1 446 44 44 ASN HA H 4.170 0.009 1 447 44 44 ASN HB2 H 2.291 0.009 1 448 44 44 ASN HB3 H 1.164 0.009 1 449 44 44 ASN HD21 H 6.279 0.009 1 450 44 44 ASN HD22 H 5.205 0.009 1 451 44 44 ASN CA C 56.267 0.190 1 452 44 44 ASN CB C 37.894 0.190 1 453 44 44 ASN N N 116.736 0.120 1 454 44 44 ASN ND2 N 102.590 0.120 1 455 45 45 ALA H H 8.085 0.009 1 456 45 45 ALA HA H 3.862 0.009 1 457 45 45 ALA HB H 1.152 0.009 1 458 45 45 ALA CA C 55.465 0.190 1 459 45 45 ALA CB C 18.587 0.190 1 460 45 45 ALA N N 124.950 0.120 1 461 46 46 TRP H H 8.364 0.009 1 462 46 46 TRP HA H 2.849 0.009 1 463 46 46 TRP HB3 H 2.933 0.009 1 464 46 46 TRP HD1 H 6.942 0.009 1 465 46 46 TRP HE1 H 9.897 0.009 1 466 46 46 TRP HE3 H 6.821 0.009 1 467 46 46 TRP HZ2 H 7.184 0.009 1 468 46 46 TRP HZ3 H 6.635 0.009 1 469 46 46 TRP HH2 H 6.994 0.009 1 470 46 46 TRP CA C 60.783 0.190 1 471 46 46 TRP CB C 26.470 0.190 1 472 46 46 TRP CD1 C 126.578 0.190 1 473 46 46 TRP CE3 C 120.208 0.190 1 474 46 46 TRP CZ2 C 114.592 0.190 1 475 46 46 TRP CZ3 C 121.846 0.190 1 476 46 46 TRP CH2 C 123.729 0.190 1 477 46 46 TRP N N 119.686 0.120 1 478 46 46 TRP NE1 N 130.478 0.120 1 479 47 47 PHE H H 9.067 0.009 1 480 47 47 PHE HA H 2.939 0.009 1 481 47 47 PHE HB2 H 2.776 0.009 1 482 47 47 PHE HB3 H 2.837 0.009 1 483 47 47 PHE HD1 H 6.991 0.009 1 484 47 47 PHE HD2 H 6.991 0.009 1 485 47 47 PHE HE1 H 7.213 0.009 1 486 47 47 PHE HE2 H 7.213 0.009 1 487 47 47 PHE HZ H 7.076 0.009 1 488 47 47 PHE CA C 59.116 0.190 1 489 47 47 PHE CB C 38.212 0.190 1 490 47 47 PHE CD1 C 131.234 0.190 1 491 47 47 PHE CD2 C 131.234 0.190 1 492 47 47 PHE CE1 C 131.029 0.190 1 493 47 47 PHE CE2 C 131.029 0.190 1 494 47 47 PHE CZ C 129.874 0.190 1 495 47 47 PHE N N 121.090 0.120 1 496 48 48 GLY H H 8.438 0.009 1 497 48 48 GLY HA2 H 3.691 0.009 1 498 48 48 GLY HA3 H 3.460 0.009 1 499 48 48 GLY CA C 47.209 0.190 1 500 48 48 GLY N N 109.386 0.120 1 501 49 49 SER H H 7.967 0.009 1 502 49 49 SER CA C 62.016 0.190 1 503 49 49 SER CB C 63.411 0.190 1 504 49 49 SER N N 118.098 0.120 1 505 50 50 THR H H 6.772 0.009 1 506 50 50 THR HA H 3.851 0.009 1 507 50 50 THR HB H 3.963 0.009 1 508 50 50 THR HG2 H 0.607 0.009 1 509 50 50 THR CA C 63.914 0.190 1 510 50 50 THR CB C 69.676 0.190 1 511 50 50 THR CG2 C 20.709 0.190 1 512 50 50 THR N N 110.801 0.120 1 513 51 51 SER H H 7.110 0.009 1 514 51 51 SER HA H 3.990 0.009 1 515 51 51 SER HB2 H 3.077 0.009 1 516 51 51 SER HB3 H 2.873 0.009 1 517 51 51 SER CA C 59.360 0.190 1 518 51 51 SER CB C 63.142 0.190 1 519 51 51 SER N N 115.249 0.120 1 520 52 52 PHE H H 7.226 0.009 1 521 52 52 PHE HA H 4.861 0.009 1 522 52 52 PHE HB2 H 3.329 0.009 1 523 52 52 PHE HB3 H 2.716 0.009 1 524 52 52 PHE HD1 H 7.113 0.009 1 525 52 52 PHE HD2 H 7.113 0.009 1 526 52 52 PHE HE1 H 7.008 0.009 1 527 52 52 PHE HE2 H 7.008 0.009 1 528 52 52 PHE CA C 57.045 0.190 1 529 52 52 PHE CB C 42.165 0.190 1 530 52 52 PHE CD1 C 131.723 0.190 1 531 52 52 PHE CD2 C 131.723 0.190 1 532 52 52 PHE CE1 C 129.249 0.190 1 533 52 52 PHE CE2 C 129.249 0.190 1 534 52 52 PHE N N 118.004 0.120 1 535 53 53 GLU H H 8.895 0.009 1 536 53 53 GLU HA H 4.415 0.009 1 537 53 53 GLU HB2 H 2.166 0.009 1 538 53 53 GLU HB3 H 2.092 0.009 1 539 53 53 GLU HG2 H 2.375 0.009 1 540 53 53 GLU HG3 H 2.260 0.009 1 541 53 53 GLU CA C 57.653 0.190 1 542 53 53 GLU CB C 31.679 0.190 1 543 53 53 GLU CG C 36.693 0.190 1 544 53 53 GLU N N 119.224 0.120 1 545 54 54 THR H H 7.142 0.009 1 546 54 54 THR HA H 4.529 0.009 1 547 54 54 THR HB H 4.362 0.009 1 548 54 54 THR HG2 H 1.070 0.009 1 549 54 54 THR CA C 58.360 0.190 1 550 54 54 THR CB C 73.366 0.190 1 551 54 54 THR CG2 C 21.692 0.190 1 552 54 54 THR N N 105.230 0.120 1 553 55 55 LYS H H 8.356 0.009 1 554 55 55 LYS HA H 2.752 0.009 1 555 55 55 LYS HB2 H 1.736 0.009 1 556 55 55 LYS HB3 H 1.357 0.009 1 557 55 55 LYS HG2 H 1.359 0.009 1 558 55 55 LYS HG3 H 1.020 0.009 1 559 55 55 LYS HD2 H 1.699 0.009 1 560 55 55 LYS HD3 H 1.533 0.009 1 561 55 55 LYS HE2 H 2.816 0.009 1 562 55 55 LYS HE3 H 2.929 0.009 1 563 55 55 LYS CA C 58.567 0.190 1 564 55 55 LYS CB C 32.829 0.190 1 565 55 55 LYS CG C 23.717 0.190 1 566 55 55 LYS CD C 29.954 0.190 1 567 55 55 LYS CE C 42.053 0.190 1 568 55 55 LYS N N 122.509 0.120 1 569 56 56 GLU H H 8.416 0.009 1 570 56 56 GLU HA H 3.785 0.009 1 571 56 56 GLU HB2 H 1.713 0.009 1 572 56 56 GLU HB3 H 1.871 0.009 1 573 56 56 GLU HG2 H 2.070 0.009 1 574 56 56 GLU HG3 H 2.346 0.009 1 575 56 56 GLU CA C 60.334 0.190 1 576 56 56 GLU CB C 28.185 0.190 1 577 56 56 GLU CG C 37.213 0.190 1 578 56 56 GLU N N 117.867 0.120 1 579 57 57 GLN H H 7.400 0.009 1 580 57 57 GLN HA H 3.788 0.009 1 581 57 57 GLN HB2 H 2.023 0.009 1 582 57 57 GLN HB3 H 2.175 0.009 1 583 57 57 GLN HG2 H 2.398 0.009 1 584 57 57 GLN HG3 H 2.309 0.009 1 585 57 57 GLN HE21 H 7.369 0.009 1 586 57 57 GLN HE22 H 7.144 0.009 1 587 57 57 GLN CA C 58.056 0.190 1 588 57 57 GLN CB C 28.577 0.190 1 589 57 57 GLN CG C 33.776 0.190 1 590 57 57 GLN N N 119.487 0.120 1 591 57 57 GLN NE2 N 111.139 0.120 1 592 58 58 MET H H 6.758 0.009 1 593 58 58 MET HA H 2.029 0.009 1 594 58 58 MET HB2 H 1.633 0.009 1 595 58 58 MET HB3 H 1.184 0.009 1 596 58 58 MET HG2 H 2.151 0.009 1 597 58 58 MET HG3 H 1.912 0.009 1 598 58 58 MET HE H 2.004 0.009 1 599 58 58 MET CA C 58.862 0.190 1 600 58 58 MET CB C 30.814 0.190 1 601 58 58 MET CG C 34.156 0.190 1 602 58 58 MET CE C 19.683 0.190 1 603 58 58 MET N N 118.284 0.120 1 604 59 59 GLN H H 8.305 0.009 1 605 59 59 GLN HA H 3.578 0.009 1 606 59 59 GLN HB2 H 1.941 0.009 1 607 59 59 GLN HB3 H 1.907 0.009 1 608 59 59 GLN HG2 H 2.263 0.009 1 609 59 59 GLN HG3 H 2.221 0.009 1 610 59 59 GLN HE21 H 7.409 0.009 1 611 59 59 GLN HE22 H 6.739 0.009 1 612 59 59 GLN CA C 59.361 0.190 1 613 59 59 GLN CB C 28.975 0.190 1 614 59 59 GLN CG C 34.067 0.190 1 615 59 59 GLN N N 116.663 0.120 1 616 59 59 GLN NE2 N 111.665 0.120 1 617 60 60 ALA H H 7.320 0.009 1 618 60 60 ALA HA H 4.028 0.009 1 619 60 60 ALA HB H 1.342 0.009 1 620 60 60 ALA CA C 54.245 0.190 1 621 60 60 ALA CB C 18.161 0.190 1 622 60 60 ALA N N 119.084 0.120 1 623 61 61 LYS H H 6.862 0.009 1 624 61 61 LYS HA H 4.517 0.009 1 625 61 61 LYS HB2 H 2.081 0.009 1 626 61 61 LYS HB3 H 1.477 0.009 1 627 61 61 LYS HG2 H 1.535 0.009 1 628 61 61 LYS HG3 H 1.282 0.009 1 629 61 61 LYS HD2 H 1.628 0.009 1 630 61 61 LYS HD3 H 1.546 0.009 1 631 61 61 LYS HE2 H 2.880 0.009 1 632 61 61 LYS HE3 H 2.920 0.009 1 633 61 61 LYS CA C 54.188 0.190 1 634 61 61 LYS CB C 33.239 0.190 1 635 61 61 LYS CG C 25.030 0.190 1 636 61 61 LYS CD C 28.462 0.190 1 637 61 61 LYS CE C 42.257 0.190 1 638 61 61 LYS N N 115.215 0.120 1 639 62 62 LYS H H 7.162 0.009 1 640 62 62 LYS HA H 3.582 0.009 1 641 62 62 LYS HB2 H 1.735 0.009 1 642 62 62 LYS HB3 H 1.820 0.009 1 643 62 62 LYS HG2 H 1.132 0.009 1 644 62 62 LYS HG3 H 1.132 0.009 1 645 62 62 LYS HD2 H 1.587 0.009 1 646 62 62 LYS HD3 H 1.503 0.009 1 647 62 62 LYS HE2 H 2.659 0.009 1 648 62 62 LYS HE3 H 2.659 0.009 1 649 62 62 LYS CA C 61.271 0.190 1 650 62 62 LYS CB C 33.052 0.190 1 651 62 62 LYS CG C 25.782 0.190 1 652 62 62 LYS CD C 29.920 0.190 1 653 62 62 LYS CE C 42.562 0.190 1 654 62 62 LYS N N 122.199 0.120 1 655 63 63 GLN H H 8.495 0.009 1 656 63 63 GLN HA H 3.767 0.009 1 657 63 63 GLN HB2 H 2.024 0.009 1 658 63 63 GLN HB3 H 2.024 0.009 1 659 63 63 GLN HG2 H 2.314 0.009 1 660 63 63 GLN HG3 H 2.314 0.009 1 661 63 63 GLN HE21 H 6.823 0.009 1 662 63 63 GLN HE22 H 7.877 0.009 1 663 63 63 GLN CA C 58.948 0.190 1 664 63 63 GLN CB C 27.823 0.190 1 665 63 63 GLN CG C 33.502 0.190 1 666 63 63 GLN N N 117.101 0.120 1 667 63 63 GLN NE2 N 115.940 0.120 1 668 64 64 GLU H H 7.986 0.009 1 669 64 64 GLU HA H 4.035 0.009 1 670 64 64 GLU HB2 H 2.041 0.009 1 671 64 64 GLU HB3 H 1.958 0.009 1 672 64 64 GLU HG2 H 2.270 0.009 1 673 64 64 GLU HG3 H 2.141 0.009 1 674 64 64 GLU CA C 59.672 0.190 1 675 64 64 GLU CB C 29.755 0.190 1 676 64 64 GLU CG C 36.861 0.190 1 677 64 64 GLU N N 119.459 0.120 1 678 65 65 MET H H 8.320 0.009 1 679 65 65 MET HA H 4.077 0.009 1 680 65 65 MET HB2 H 1.903 0.009 1 681 65 65 MET HB3 H 2.339 0.009 1 682 65 65 MET HG2 H 2.429 0.009 1 683 65 65 MET HG3 H 2.682 0.009 1 684 65 65 MET HE H 1.919 0.009 1 685 65 65 MET CA C 59.488 0.190 1 686 65 65 MET CB C 34.335 0.190 1 687 65 65 MET CG C 32.277 0.190 1 688 65 65 MET CE C 17.475 0.190 1 689 65 65 MET N N 118.493 0.120 1 690 66 66 MET H H 8.594 0.009 1 691 66 66 MET HA H 4.127 0.009 1 692 66 66 MET HB2 H 2.062 0.009 1 693 66 66 MET HB3 H 2.244 0.009 1 694 66 66 MET HG2 H 2.880 0.009 1 695 66 66 MET HG3 H 2.305 0.009 1 696 66 66 MET HE H 2.016 0.009 1 697 66 66 MET CA C 59.790 0.190 1 698 66 66 MET CB C 31.196 0.190 1 699 66 66 MET CG C 31.848 0.190 1 700 66 66 MET CE C 15.587 0.190 1 701 66 66 MET N N 117.848 0.120 1 702 67 67 ASP H H 8.627 0.009 1 703 67 67 ASP HA H 4.283 0.009 1 704 67 67 ASP HB2 H 2.681 0.009 1 705 67 67 ASP HB3 H 2.681 0.009 1 706 67 67 ASP CA C 57.892 0.190 1 707 67 67 ASP CB C 39.885 0.190 1 708 67 67 ASP N N 118.987 0.120 1 709 68 68 TYR H H 7.633 0.009 1 710 68 68 TYR HA H 4.118 0.009 1 711 68 68 TYR HB2 H 3.039 0.009 1 712 68 68 TYR HB3 H 2.949 0.009 1 713 68 68 TYR HD1 H 6.490 0.009 1 714 68 68 TYR HD2 H 6.490 0.009 1 715 68 68 TYR HE1 H 6.569 0.009 1 716 68 68 TYR HE2 H 6.569 0.009 1 717 68 68 TYR CA C 61.588 0.190 1 718 68 68 TYR CB C 37.806 0.190 1 719 68 68 TYR CD1 C 133.324 0.190 1 720 68 68 TYR CD2 C 133.324 0.190 1 721 68 68 TYR CE1 C 117.897 0.190 1 722 68 68 TYR CE2 C 117.897 0.190 1 723 68 68 TYR N N 119.790 0.120 1 724 69 69 TYR H H 8.398 0.009 1 725 69 69 TYR HA H 4.057 0.009 1 726 69 69 TYR HB2 H 3.727 0.009 1 727 69 69 TYR HB3 H 2.849 0.009 1 728 69 69 TYR HD1 H 7.057 0.009 1 729 69 69 TYR HD2 H 7.057 0.009 1 730 69 69 TYR HE1 H 6.827 0.009 1 731 69 69 TYR HE2 H 6.827 0.009 1 732 69 69 TYR CA C 62.536 0.190 1 733 69 69 TYR CB C 37.582 0.190 1 734 69 69 TYR CD1 C 132.637 0.190 1 735 69 69 TYR CD2 C 132.637 0.190 1 736 69 69 TYR CE1 C 119.640 0.190 1 737 69 69 TYR CE2 C 119.640 0.190 1 738 69 69 TYR N N 118.552 0.120 1 739 70 70 MET H H 8.937 0.009 1 740 70 70 MET HA H 4.489 0.009 1 741 70 70 MET HB2 H 2.368 0.009 1 742 70 70 MET HB3 H 2.170 0.009 1 743 70 70 MET HG2 H 2.863 0.009 1 744 70 70 MET HG3 H 2.635 0.009 1 745 70 70 MET HE H 2.195 0.009 1 746 70 70 MET CA C 58.947 0.190 1 747 70 70 MET CB C 31.380 0.190 1 748 70 70 MET CG C 32.076 0.190 1 749 70 70 MET CE C 16.369 0.190 1 750 70 70 MET N N 117.939 0.120 1 751 71 71 ASP H H 8.096 0.009 1 752 71 71 ASP HA H 4.390 0.009 1 753 71 71 ASP HB2 H 2.799 0.009 1 754 71 71 ASP HB3 H 2.536 0.009 1 755 71 71 ASP CA C 57.730 0.190 1 756 71 71 ASP CB C 40.050 0.190 1 757 71 71 ASP N N 120.118 0.120 1 758 72 72 ARG H H 7.775 0.009 1 759 72 72 ARG HA H 4.107 0.009 1 760 72 72 ARG HB2 H 1.860 0.009 1 761 72 72 ARG HB3 H 1.810 0.009 1 762 72 72 ARG HG2 H 1.219 0.009 1 763 72 72 ARG HG3 H 1.424 0.009 1 764 72 72 ARG HD2 H 2.952 0.009 1 765 72 72 ARG HD3 H 2.983 0.009 1 766 72 72 ARG HE H 7.393 0.009 1 767 72 72 ARG CA C 58.260 0.190 1 768 72 72 ARG CB C 31.091 0.190 1 769 72 72 ARG CG C 25.364 0.190 1 770 72 72 ARG CD C 42.987 0.190 1 771 72 72 ARG N N 118.091 0.120 1 772 72 72 ARG NE N 84.577 0.120 1 773 73 73 TYR H H 8.627 0.009 1 774 73 73 TYR HA H 4.178 0.009 1 775 73 73 TYR HB2 H 2.965 0.009 1 776 73 73 TYR HB3 H 2.799 0.009 1 777 73 73 TYR HD1 H 6.685 0.009 1 778 73 73 TYR HD2 H 6.685 0.009 1 779 73 73 TYR HE1 H 6.147 0.009 1 780 73 73 TYR HE2 H 6.147 0.009 1 781 73 73 TYR CA C 61.440 0.190 1 782 73 73 TYR CB C 38.677 0.190 1 783 73 73 TYR CD1 C 132.251 0.190 1 784 73 73 TYR CD2 C 132.251 0.190 1 785 73 73 TYR CE1 C 116.792 0.190 1 786 73 73 TYR CE2 C 116.792 0.190 1 787 73 73 TYR N N 121.878 0.120 1 788 74 74 LYS H H 8.462 0.009 1 789 74 74 LYS HA H 3.564 0.009 1 790 74 74 LYS HB2 H 2.069 0.009 1 791 74 74 LYS HB3 H 1.952 0.009 1 792 74 74 LYS HG2 H 1.338 0.009 1 793 74 74 LYS HG3 H 1.338 0.009 1 794 74 74 LYS HD2 H 1.665 0.009 1 795 74 74 LYS HD3 H 1.665 0.009 1 796 74 74 LYS HE2 H 2.907 0.009 1 797 74 74 LYS HE3 H 2.907 0.009 1 798 74 74 LYS CA C 60.621 0.190 1 799 74 74 LYS CB C 32.225 0.190 1 800 74 74 LYS CG C 24.661 0.190 1 801 74 74 LYS CD C 29.515 0.190 1 802 74 74 LYS CE C 42.137 0.190 1 803 74 74 LYS N N 119.791 0.120 1 804 75 75 GLU H H 7.363 0.009 1 805 75 75 GLU HA H 4.004 0.009 1 806 75 75 GLU HB2 H 2.037 0.009 1 807 75 75 GLU HB3 H 2.273 0.009 1 808 75 75 GLU HG2 H 2.447 0.009 1 809 75 75 GLU HG3 H 2.281 0.009 1 810 75 75 GLU CA C 59.293 0.190 1 811 75 75 GLU CB C 29.627 0.190 1 812 75 75 GLU CG C 36.041 0.190 1 813 75 75 GLU N N 116.140 0.120 1 814 76 76 MET H H 8.028 0.009 1 815 76 76 MET HA H 4.250 0.009 1 816 76 76 MET HB2 H 1.571 0.009 1 817 76 76 MET HB3 H 1.877 0.009 1 818 76 76 MET HG2 H 3.214 0.009 1 819 76 76 MET HG3 H 2.842 0.009 1 820 76 76 MET HE H 2.445 0.009 1 821 76 76 MET CA C 60.058 0.190 1 822 76 76 MET CB C 32.751 0.190 1 823 76 76 MET CG C 33.524 0.190 1 824 76 76 MET CE C 18.693 0.190 1 825 76 76 MET N N 119.200 0.120 1 826 77 77 LEU H H 9.415 0.009 1 827 77 77 LEU HA H 3.703 0.009 1 828 77 77 LEU HB2 H 0.766 0.009 1 829 77 77 LEU HB3 H 1.357 0.009 1 830 77 77 LEU HG H 1.197 0.009 1 831 77 77 LEU HD1 H 0.572 0.009 1 832 77 77 LEU HD2 H 0.791 0.009 1 833 77 77 LEU CA C 58.589 0.190 1 834 77 77 LEU CB C 41.650 0.190 1 835 77 77 LEU CG C 26.698 0.190 1 836 77 77 LEU CD1 C 24.005 0.190 1 837 77 77 LEU CD2 C 26.419 0.190 1 838 77 77 LEU N N 125.191 0.120 1 839 78 78 ASP H H 8.493 0.009 1 840 78 78 ASP HA H 4.177 0.009 1 841 78 78 ASP HB2 H 2.682 0.009 1 842 78 78 ASP HB3 H 2.682 0.009 1 843 78 78 ASP CA C 58.584 0.190 1 844 78 78 ASP CB C 42.352 0.190 1 845 78 78 ASP N N 119.843 0.120 1 846 79 79 ALA H H 7.591 0.009 1 847 79 79 ALA HA H 4.077 0.009 1 848 79 79 ALA HB H 1.607 0.009 1 849 79 79 ALA CA C 55.317 0.190 1 850 79 79 ALA CB C 18.335 0.190 1 851 79 79 ALA N N 117.168 0.120 1 852 80 80 ASN H H 7.771 0.009 1 853 80 80 ASN HA H 4.416 0.009 1 854 80 80 ASN HB2 H 2.302 0.009 1 855 80 80 ASN HB3 H 2.170 0.009 1 856 80 80 ASN HD21 H 6.408 0.009 1 857 80 80 ASN HD22 H 6.412 0.009 1 858 80 80 ASN CA C 57.791 0.190 1 859 80 80 ASN CB C 40.251 0.190 1 860 80 80 ASN N N 115.882 0.120 1 861 80 80 ASN ND2 N 108.519 0.120 1 862 81 81 MET H H 9.082 0.009 1 863 81 81 MET HA H 4.129 0.009 1 864 81 81 MET HB2 H 1.575 0.009 1 865 81 81 MET HB3 H 2.546 0.009 1 866 81 81 MET HG2 H 2.563 0.009 1 867 81 81 MET HG3 H 2.563 0.009 1 868 81 81 MET HE H 2.019 0.009 1 869 81 81 MET CA C 58.954 0.190 1 870 81 81 MET CB C 31.937 0.190 1 871 81 81 MET CG C 34.125 0.190 1 872 81 81 MET CE C 18.665 0.190 1 873 81 81 MET N N 120.945 0.120 1 874 82 82 GLU H H 8.469 0.009 1 875 82 82 GLU HA H 3.979 0.009 1 876 82 82 GLU HB2 H 1.985 0.009 1 877 82 82 GLU HB3 H 2.082 0.009 1 878 82 82 GLU HG2 H 2.319 0.009 1 879 82 82 GLU HG3 H 2.174 0.009 1 880 82 82 GLU CA C 59.214 0.190 1 881 82 82 GLU CB C 29.207 0.190 1 882 82 82 GLU CG C 36.244 0.190 1 883 82 82 GLU N N 116.578 0.120 1 884 83 83 ASP H H 7.668 0.009 1 885 83 83 ASP HA H 4.399 0.009 1 886 83 83 ASP HB2 H 3.012 0.009 1 887 83 83 ASP HB3 H 2.888 0.009 1 888 83 83 ASP CA C 57.554 0.190 1 889 83 83 ASP CB C 42.088 0.190 1 890 83 83 ASP N N 119.199 0.120 1 891 84 84 TYR H H 7.961 0.009 1 892 84 84 TYR HA H 3.931 0.009 1 893 84 84 TYR HB2 H 2.794 0.009 1 894 84 84 TYR HB3 H 2.854 0.009 1 895 84 84 TYR HD1 H 6.916 0.009 1 896 84 84 TYR HD2 H 6.916 0.009 1 897 84 84 TYR HE1 H 6.192 0.009 1 898 84 84 TYR HE2 H 6.192 0.009 1 899 84 84 TYR CA C 63.663 0.190 1 900 84 84 TYR CB C 39.134 0.190 1 901 84 84 TYR CD1 C 132.489 0.190 1 902 84 84 TYR CD2 C 132.489 0.190 1 903 84 84 TYR CE1 C 117.408 0.190 1 904 84 84 TYR CE2 C 117.412 0.190 1 905 84 84 TYR N N 117.904 0.120 1 906 85 85 ILE H H 8.174 0.009 1 907 85 85 ILE HA H 3.752 0.009 1 908 85 85 ILE HB H 1.787 0.009 1 909 85 85 ILE HG12 H 1.992 0.009 1 910 85 85 ILE HG13 H 0.513 0.009 1 911 85 85 ILE HG2 H 0.796 0.009 1 912 85 85 ILE HD1 H 0.670 0.009 1 913 85 85 ILE CA C 66.287 0.190 1 914 85 85 ILE CB C 38.815 0.190 1 915 85 85 ILE CG1 C 31.056 0.190 1 916 85 85 ILE CG2 C 18.376 0.190 1 917 85 85 ILE CD1 C 14.902 0.190 1 918 85 85 ILE N N 116.362 0.120 1 919 86 86 GLU H H 8.585 0.009 1 920 86 86 GLU HA H 3.896 0.009 1 921 86 86 GLU HB2 H 1.945 0.009 1 922 86 86 GLU HB3 H 2.112 0.009 1 923 86 86 GLU HG2 H 2.198 0.009 1 924 86 86 GLU HG3 H 2.198 0.009 1 925 86 86 GLU CA C 59.290 0.190 1 926 86 86 GLU CB C 29.660 0.190 1 927 86 86 GLU CG C 35.799 0.190 1 928 86 86 GLU N N 117.696 0.120 1 929 87 87 ASN H H 8.040 0.009 1 930 87 87 ASN HA H 4.933 0.009 1 931 87 87 ASN HB2 H 2.305 0.009 1 932 87 87 ASN HB3 H 2.066 0.009 1 933 87 87 ASN HD21 H 7.596 0.009 1 934 87 87 ASN HD22 H 6.996 0.009 1 935 87 87 ASN CA C 52.462 0.190 1 936 87 87 ASN CB C 38.847 0.190 1 937 87 87 ASN N N 113.943 0.120 1 938 87 87 ASN ND2 N 118.349 0.120 1 939 88 88 PHE H H 7.083 0.009 1 940 88 88 PHE HA H 4.141 0.009 1 941 88 88 PHE HB2 H 3.936 0.009 1 942 88 88 PHE HB3 H 2.832 0.009 1 943 88 88 PHE HD1 H 7.376 0.009 1 944 88 88 PHE HD2 H 7.376 0.009 1 945 88 88 PHE HE1 H 7.205 0.009 1 946 88 88 PHE HE2 H 7.205 0.009 1 947 88 88 PHE CA C 63.888 0.190 1 948 88 88 PHE CB C 41.768 0.190 1 949 88 88 PHE CD1 C 132.604 0.190 1 950 88 88 PHE CD2 C 132.604 0.190 1 951 88 88 PHE CE1 C 130.880 0.190 1 952 88 88 PHE CE2 C 130.880 0.190 1 953 88 88 PHE N N 123.733 0.120 1 954 89 89 ASP H H 8.700 0.009 1 955 89 89 ASP HA H 4.386 0.009 1 956 89 89 ASP HB2 H 2.676 0.009 1 957 89 89 ASP HB3 H 2.510 0.009 1 958 89 89 ASP CA C 57.468 0.190 1 959 89 89 ASP CB C 39.886 0.190 1 960 89 89 ASP N N 117.257 0.120 1 961 90 90 HIS H H 7.932 0.009 1 962 90 90 HIS HA H 4.294 0.009 1 963 90 90 HIS HB2 H 2.915 0.009 1 964 90 90 HIS HB3 H 2.796 0.009 1 965 90 90 HIS HD2 H 6.162 0.009 1 966 90 90 HIS HE1 H 7.750 0.009 1 967 90 90 HIS CA C 59.081 0.190 1 968 90 90 HIS CB C 29.949 0.190 1 969 90 90 HIS CD2 C 119.536 0.190 1 970 90 90 HIS CE1 C 138.245 0.190 1 971 90 90 HIS N N 121.385 0.120 1 972 91 91 TYR H H 8.159 0.009 1 973 91 91 TYR HA H 4.192 0.009 1 974 91 91 TYR HB2 H 3.053 0.009 1 975 91 91 TYR HB3 H 2.559 0.009 1 976 91 91 TYR HD1 H 6.582 0.009 1 977 91 91 TYR HD2 H 6.582 0.009 1 978 91 91 TYR HE1 H 6.350 0.009 1 979 91 91 TYR HE2 H 6.350 0.009 1 980 91 91 TYR CA C 59.618 0.190 1 981 91 91 TYR CB C 36.860 0.190 1 982 91 91 TYR CD1 C 132.156 0.190 1 983 91 91 TYR CD2 C 132.156 0.190 1 984 91 91 TYR CE1 C 117.465 0.190 1 985 91 91 TYR CE2 C 117.465 0.190 1 986 91 91 TYR N N 118.440 0.120 1 987 92 92 ARG H H 7.891 0.009 1 988 92 92 ARG HA H 4.023 0.009 1 989 92 92 ARG HB2 H 1.756 0.009 1 990 92 92 ARG HB3 H 1.656 0.009 1 991 92 92 ARG HG2 H 1.537 0.009 1 992 92 92 ARG HG3 H 1.408 0.009 1 993 92 92 ARG HD2 H 3.075 0.009 1 994 92 92 ARG HD3 H 3.075 0.009 1 995 92 92 ARG HE H 6.943 0.009 1 996 92 92 ARG CA C 57.308 0.190 1 997 92 92 ARG CB C 29.129 0.190 1 998 92 92 ARG CG C 26.336 0.190 1 999 92 92 ARG CD C 42.270 0.190 1 1000 92 92 ARG N N 119.028 0.120 1 1001 92 92 ARG NE N 83.047 0.120 1 1002 93 93 ALA H H 7.593 0.009 1 1003 93 93 ALA HA H 4.211 0.009 1 1004 93 93 ALA HB H 1.419 0.009 1 1005 93 93 ALA CA C 53.603 0.190 1 1006 93 93 ALA CB C 18.864 0.190 1 1007 93 93 ALA N N 120.513 0.120 1 1008 94 94 THR H H 7.574 0.009 1 1009 94 94 THR HA H 4.249 0.009 1 1010 94 94 THR HB H 4.143 0.009 1 1011 94 94 THR HG2 H 1.051 0.009 1 1012 94 94 THR CA C 62.170 0.190 1 1013 94 94 THR CB C 70.164 0.190 1 1014 94 94 THR CG2 C 21.420 0.190 1 1015 94 94 THR N N 108.668 0.120 1 1016 95 95 GLN H H 7.899 0.009 1 1017 95 95 GLN HA H 4.288 0.009 1 1018 95 95 GLN HB2 H 2.078 0.009 1 1019 95 95 GLN HB3 H 2.027 0.009 1 1020 95 95 GLN HG2 H 2.320 0.009 1 1021 95 95 GLN HG3 H 2.320 0.009 1 1022 95 95 GLN HE21 H 7.485 0.009 1 1023 95 95 GLN HE22 H 6.654 0.009 1 1024 95 95 GLN CA C 56.073 0.190 1 1025 95 95 GLN CB C 28.903 0.190 1 1026 95 95 GLN CG C 33.732 0.190 1 1027 95 95 GLN N N 122.873 0.120 1 1028 95 95 GLN NE2 N 112.200 0.120 1 1029 96 96 LYS H H 7.823 0.009 1 1030 96 96 LYS HA H 4.100 0.009 1 1031 96 96 LYS HB2 H 1.616 0.009 1 1032 96 96 LYS HB3 H 1.744 0.009 1 1033 96 96 LYS HG2 H 1.299 0.009 1 1034 96 96 LYS HG3 H 1.299 0.009 1 1035 96 96 LYS HD2 H 1.571 0.009 1 1036 96 96 LYS HD3 H 1.571 0.009 1 1037 96 96 LYS HE2 H 2.902 0.009 1 1038 96 96 LYS HE3 H 2.902 0.009 1 1039 96 96 LYS CA C 57.634 0.190 1 1040 96 96 LYS CB C 33.659 0.190 1 1041 96 96 LYS CG C 24.637 0.190 1 1042 96 96 LYS CD C 29.005 0.190 1 1043 96 96 LYS CE C 42.108 0.190 1 1044 96 96 LYS N N 128.043 0.120 1 stop_ save_