data_5744 #Corrected using PDB structure: 1XQ8A # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted #105 E HA 4.15 5.58 #107 A HA 4.47 3.69 #127 M HA 4.57 3.04 #133 Y HA 4.38 3.34 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted #135 D CB 41.06 46.87 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 44 T N 110.46 121.01 # 99 Q N 118.30 128.97 #140 A N 105.84 125.15 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.12 -0.17 -0.54 N/A -0.96 -0.15 # #bmr5744.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5744.str file): #HA CA CB CO N HN #N/A -0.36 -0.36 N/A -0.96 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.02 +/-0.15 +/-0.12 N/A +/-0.40 +/-0.05 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.574 0.972 0.997 N/A 0.732 0.102 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.141 0.901 0.657 N/A 2.311 0.303 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone Assignments of folded alpha-synuclein ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chandra Sreeganga . . 2 Chen Xiaocheng . . 3 Rizo Josep . . 4 Jahn Reinhard . . 5 Sudhof Thomas . . stop_ _BMRB_accession_number 5744 _BMRB_flat_file_name bmr5744.str _Entry_type new _Submission_date 2003-03-17 _Accession_date 2003-03-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 292 '15N chemical shifts' 134 '13C chemical shifts' 262 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; A Broken Alpha-helix in Folded Alpha-synuclein ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 22590450 _PubMed_ID 12586824 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chandra Sreeganga . . 2 Chen Xiaocheng . . 3 Rizo Josep . . 4 Jahn Reinhard . . 5 Sudhof Thomas . . stop_ _Journal_abbreviation "J. Biol. Chem." _Journal_volume 278 _Journal_issue 17 _Page_first 15313 _Page_last 15318 _Year 2003 loop_ _Keyword "Parkinson" "aggregation" stop_ save_ ################################## # Molecular system description # ################################## save_system_alpha-synuclein _Saveframe_category molecular_system _Mol_system_name "human alpha-synuclein" _Abbreviation_common alpha-synuclein _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "human alpha-synuclein, alpha-synuclein" $alpha-synuclein stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details SwissProt P37840 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_alpha-synuclein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common alpha-synuclein _Name_variant . _Abbreviation_common alpha-synuclein _Molecular_mass 14463 _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MDVFMKGLSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 VAL 4 PHE 5 MET 6 LYS 7 GLY 8 LEU 9 SER 10 LYS 11 ALA 12 LYS 13 GLU 14 GLY 15 VAL 16 VAL 17 ALA 18 ALA 19 ALA 20 GLU 21 LYS 22 THR 23 LYS 24 GLN 25 GLY 26 VAL 27 ALA 28 GLU 29 ALA 30 ALA 31 GLY 32 LYS 33 THR 34 LYS 35 GLU 36 GLY 37 VAL 38 LEU 39 TYR 40 VAL 41 GLY 42 SER 43 LYS 44 THR 45 LYS 46 GLU 47 GLY 48 VAL 49 VAL 50 HIS 51 GLY 52 VAL 53 ALA 54 THR 55 VAL 56 ALA 57 GLU 58 LYS 59 THR 60 LYS 61 GLU 62 GLN 63 VAL 64 THR 65 ASN 66 VAL 67 GLY 68 GLY 69 ALA 70 VAL 71 VAL 72 THR 73 GLY 74 VAL 75 THR 76 ALA 77 VAL 78 ALA 79 GLN 80 LYS 81 THR 82 VAL 83 GLU 84 GLY 85 ALA 86 GLY 87 SER 88 ILE 89 ALA 90 ALA 91 ALA 92 THR 93 GLY 94 PHE 95 VAL 96 LYS 97 LYS 98 ASP 99 GLN 100 LEU 101 GLY 102 LYS 103 ASN 104 GLU 105 GLU 106 GLY 107 ALA 108 PRO 109 GLN 110 GLU 111 GLY 112 ILE 113 LEU 114 GLU 115 ASP 116 MET 117 PRO 118 VAL 119 ASP 120 PRO 121 ASP 122 ASN 123 GLU 124 ALA 125 TYR 126 GLU 127 MET 128 PRO 129 SER 130 GLU 131 GLU 132 GLY 133 TYR 134 GLN 135 ASP 136 TYR 137 GLU 138 PRO 139 GLU 140 ALA stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 EMBL CAG33339.1 "SNCA [Homo sapiens]" 100.00 140 100 100 2e-73 EMBL CAG46454.1 "SNCA [Homo sapiens]" 100.00 140 100 100 2e-73 GenBank AAA16117.1 "AD amyloid" 100.00 140 100 100 2e-73 GenBank AAG30302.1 "SNCA isoform NACP140 [Homo sapiens]" 100.00 140 100 100 2e-73 GenBank AAH13293.1 "Alpha-synuclein, isoform NACP140 [Homosapiens]" 100.00 140 100 100 2e-73 GenBank AAL15443.1 "synuclein alpha [Homo sapiens]" 100.00 140 100 100 2e-73 GenBank AAQ85068.1 "alpha-synuclein [Pan paniscus]" 100.00 140 100 100 2e-73 PIR A49669 "synuclein alpha - human" 100.00 140 100 100 2e-73 REF NP_000336.1 "alpha-synuclein isoform NACP140; non A4component of amyloid precursor; non A-beta component ofAD amyloid [Homo sapiens]" 100.00 140 100 100 2e-73 SWISS-PROT P37840 "SYUA_HUMAN Alpha-synuclein (Non-A betacomponent of AD amyloid) (Non-A4 component of amyloidprecursor) (NACP)" 100.00 140 100 100 2e-73 SWISS-PROT P61140 "SYUA_GORGO Alpha-synuclein" 100.00 140 100 100 2e-73 SWISS-PROT P61144 "SYUA_PANPA Alpha-synuclein" 100.00 140 100 100 2e-73 SWISS-PROT P61145 "SYUA_PANTR Alpha-synuclein" 100.00 140 100 100 2e-73 SWISS-PROT P61139 "SYUA_ERYPA Alpha-synuclein" 100.00 140 99 100 4e-73 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $alpha-synuclein Human 9606 Eukaryota Metazoa Homo sapiens 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 $alpha-synuclein 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelles _Details "SDS micelles" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $alpha-synuclein 0.3 mM "[U-15N; U-13C]" SDS 50 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 500 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H-15N NOESY-HSQC TOCSY-HSQC HNCO HNCACB CBCA(CO)NH ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 0.1 n/a temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "human alpha-synuclein, alpha-synuclein" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 MET H H 8.21 0.03 1 2 1 MET CA C 56.67 0.12 1 3 1 MET HA H 4.56 0.03 1 4 1 MET CB C 31.78 0.12 1 5 2 ASP N N 118.12 0.15 1 6 2 ASP H H 8.65 0.03 1 7 2 ASP CA C 56.81 0.12 1 8 2 ASP HA H 4.35 0.03 1 9 2 ASP CB C 39.85 0.12 1 10 3 VAL N N 118.15 0.15 1 11 3 VAL H H 7.86 0.03 1 12 3 VAL CA C 65.42 0.12 1 13 3 VAL HA H 3.75 0.03 1 14 3 VAL CB C 31.78 0.12 1 15 4 PHE N N 118.59 0.15 1 16 4 PHE H H 7.55 0.03 1 17 4 PHE CA C 60.64 0.12 1 18 4 PHE HA H 4.34 0.03 1 19 4 PHE CB C 39.23 0.12 1 20 5 MET N N 115.73 0.15 1 21 5 MET H H 8.21 0.03 1 22 5 MET CA C 57.52 0.12 1 23 5 MET HA H 4.33 0.03 1 24 5 MET CB C 31.40 0.12 1 25 6 LYS N N 119.60 0.15 1 26 6 LYS H H 8.04 0.03 1 27 6 LYS CA C 59.14 0.12 1 28 6 LYS HA H 4.12 0.03 1 29 6 LYS CB C 32.14 0.12 1 30 7 GLY N N 106.95 0.15 1 31 7 GLY H H 8.26 0.03 1 32 7 GLY CA C 47.08 0.12 1 33 7 GLY HA2 H 3.72 0.03 2 34 7 GLY HA3 H 3.90 0.03 2 35 8 LEU N N 120.86 0.15 1 36 8 LEU H H 8.35 0.03 1 37 8 LEU CA C 57.84 0.12 1 38 8 LEU HA H 4.02 0.03 1 39 8 LEU CB C 41.36 0.12 1 40 9 SER N N 112.33 0.15 1 41 9 SER H H 8.07 0.03 1 42 9 SER CA C 61.76 0.12 1 43 9 SER HA H 4.17 0.03 1 44 9 SER CB C 62.77 0.12 1 45 10 LYS N N 120.66 0.15 1 46 10 LYS H H 7.77 0.03 1 47 10 LYS CA C 58.31 0.12 1 48 10 LYS HA H 4.18 0.03 1 49 10 LYS CB C 32.17 0.12 1 50 11 ALA N N 121.24 0.15 1 51 11 ALA H H 8.31 0.03 1 52 11 ALA CA C 54.98 0.12 1 53 11 ALA HA H 4.12 0.03 1 54 11 ALA CB C 18.47 0.12 1 55 12 LYS N N 116.23 0.15 1 56 12 LYS H H 8.33 0.03 1 57 12 LYS CA C 60.30 0.12 1 58 12 LYS HA H 3.84 0.03 1 59 12 LYS CB C 32.29 0.12 1 60 13 GLU N N 115.85 0.15 1 61 13 GLU H H 7.96 0.03 1 62 13 GLU CA C 59.28 0.12 1 63 13 GLU HA H 4.01 0.03 1 64 13 GLU CB C 29.60 0.12 1 65 14 GLY N N 106.85 0.15 1 66 14 GLY H H 8.27 0.03 1 67 14 GLY CA C 47.05 0.12 1 68 14 GLY HA2 H 3.77 0.03 2 69 14 GLY HA3 H 4.00 0.03 2 70 15 VAL N N 121.07 0.15 1 71 15 VAL H H 8.35 0.03 1 72 15 VAL CA C 66.64 0.12 1 73 15 VAL HA H 3.74 0.03 1 74 15 VAL CB C 31.56 0.12 1 75 16 VAL N N 118.69 0.15 1 76 16 VAL H H 8.12 0.03 1 77 16 VAL CA C 66.75 0.12 1 78 16 VAL HA H 3.64 0.03 1 79 16 VAL CB C 31.81 0.12 1 80 17 ALA N N 120.56 0.15 1 81 17 ALA H H 7.92 0.03 1 82 17 ALA CA C 54.84 0.12 1 83 17 ALA HA H 4.24 0.03 1 84 17 ALA CB C 18.44 0.12 1 85 18 ALA N N 120.10 0.15 1 86 18 ALA H H 8.17 0.03 1 87 18 ALA CA C 54.78 0.12 1 88 18 ALA HA H 4.17 0.03 1 89 18 ALA CB C 18.64 0.12 1 90 19 ALA N N 121.86 0.15 1 91 19 ALA H H 8.63 0.03 1 92 19 ALA CA C 55.34 0.12 1 93 19 ALA HA H 4.04 0.03 1 94 19 ALA CB C 18.51 0.12 1 95 20 GLU N N 117.10 0.15 1 96 20 GLU H H 8.24 0.03 1 97 20 GLU CA C 59.28 0.12 1 98 20 GLU HA H 4.05 0.03 1 99 20 GLU CB C 29.59 0.12 1 100 21 LYS N N 117.73 0.15 1 101 21 LYS H H 7.98 0.03 1 102 21 LYS CA C 58.66 0.12 1 103 21 LYS HA H 4.17 0.03 1 104 21 LYS CB C 32.75 0.12 1 105 22 THR N N 114.17 0.15 1 106 22 THR H H 8.09 0.03 1 107 22 THR CA C 65.72 0.12 1 108 22 THR HA H 4.05 0.03 1 109 22 THR CB C 68.87 0.12 1 110 23 LYS N N 120.19 0.15 1 111 23 LYS H H 8.30 0.03 1 112 23 LYS CA C 59.86 0.12 1 113 23 LYS HA H 3.94 0.03 1 114 23 LYS CB C 32.24 0.12 1 115 24 GLN N N 116.38 0.15 1 116 24 GLN H H 7.99 0.03 1 117 24 GLN CA C 58.03 0.12 1 118 24 GLN HA H 4.16 0.03 1 119 24 GLN CB C 28.52 0.12 1 120 25 GLY N N 107.37 0.15 1 121 25 GLY H H 8.22 0.03 1 122 25 GLY CA C 46.63 0.12 1 123 25 GLY HA2 H 3.90 0.03 2 124 25 GLY HA3 H 3.98 0.03 2 125 26 VAL N N 120.12 0.15 1 126 26 VAL H H 8.30 0.03 1 127 26 VAL CA C 65.67 0.12 1 128 26 VAL HA H 3.79 0.03 1 129 26 VAL CB C 31.80 0.12 1 130 27 ALA N N 121.27 0.15 1 131 27 ALA H H 8.08 0.03 1 132 27 ALA CA C 54.83 0.12 1 133 27 ALA HA H 4.12 0.03 1 134 27 ALA CB C 18.35 0.12 1 135 28 GLU N N 116.75 0.15 1 136 28 GLU H H 8.11 0.03 1 137 28 GLU CA C 58.15 0.12 1 138 28 GLU HA H 4.15 0.03 1 139 28 GLU CB C 29.63 0.12 1 140 29 ALA N N 121.72 0.15 1 141 29 ALA H H 7.99 0.03 1 142 29 ALA CA C 54.20 0.12 1 143 29 ALA HA H 4.17 0.03 1 144 29 ALA CB C 18.81 0.12 1 145 30 ALA N N 120.01 0.15 1 146 30 ALA H H 8.42 0.03 1 147 30 ALA CA C 54.29 0.12 1 148 30 ALA HA H 4.15 0.03 1 149 30 ALA CB C 18.73 0.12 1 150 31 GLY N N 105.10 0.15 1 151 31 GLY H H 8.15 0.03 1 152 31 GLY CA C 46.35 0.12 1 153 31 GLY HA2 H 3.97 0.03 2 154 31 GLY HA3 H 4.15 0.03 2 155 32 LYS N N 119.29 0.15 1 156 32 LYS H H 7.91 0.03 1 157 32 LYS CA C 57.12 0.12 1 158 32 LYS HA H 4.19 0.03 1 159 32 LYS CB C 32.88 0.12 1 160 33 THR N N 112.88 0.15 1 161 33 THR H H 8.01 0.03 1 162 33 THR CA C 63.90 0.12 1 163 33 THR HA H 4.25 0.03 1 164 33 THR CB C 69.31 0.12 1 165 34 LYS N N 120.67 0.15 1 166 34 LYS H H 8.18 0.03 1 167 34 LYS CA C 58.44 0.12 1 168 34 LYS HA H 4.10 0.03 1 169 34 LYS CB C 32.49 0.12 1 170 35 GLU N N 117.33 0.15 1 171 35 GLU H H 8.14 0.03 1 172 35 GLU CA C 58.09 0.12 1 173 35 GLU HA H 4.10 0.03 1 174 35 GLU CB C 29.93 0.12 1 175 36 GLY N N 107.78 0.15 1 176 36 GLY H H 8.19 0.03 1 177 36 GLY CA C 46.25 0.12 1 178 36 GLY HA2 H 3.96 0.03 2 179 36 GLY HA3 H 3.92 0.03 2 180 37 VAL N N 118.47 0.15 1 181 37 VAL H H 7.97 0.03 1 182 37 VAL CA C 64.02 0.12 1 183 37 VAL HA H 3.97 0.03 1 184 37 VAL CB C 32.32 0.12 1 185 38 LEU N N 121.07 0.15 1 186 38 LEU H H 8.10 0.03 1 187 38 LEU CA C 56.48 0.12 1 188 38 LEU HA H 4.17 0.03 1 189 38 LEU CB C 42.23 0.12 1 190 39 TYR N N 119.23 0.15 1 191 39 TYR H H 8.03 0.03 1 192 39 TYR CA C 59.20 0.12 1 193 39 TYR HA H 4.52 0.03 1 194 39 TYR CB C 38.81 0.12 1 195 40 VAL N N 119.17 0.15 1 196 40 VAL H H 8.09 0.03 1 197 40 VAL CA C 63.74 0.12 1 198 40 VAL HA H 3.90 0.03 1 199 40 VAL CB C 33.09 0.12 1 200 41 GLY N N 108.37 0.15 1 201 41 GLY H H 7.83 0.03 1 202 41 GLY CA C 46.42 0.12 1 203 41 GLY HA2 H 3.87 0.03 1 204 41 GLY HA3 H 3.87 0.03 1 205 42 SER N N 114.38 0.15 1 206 42 SER H H 8.22 0.03 1 207 42 SER CA C 59.66 0.12 1 208 42 SER HA H 4.37 0.03 1 209 42 SER CB C 63.54 0.12 1 210 43 LYS N N 120.88 0.15 1 211 43 LYS H H 7.95 0.03 1 212 43 LYS CA C 56.58 0.12 1 213 43 LYS HA H 4.38 0.03 1 214 43 LYS CB C 32.75 0.12 1 215 44 THR N N 110.46 0.15 1 216 44 THR H H 7.97 0.03 1 217 44 THR CA C 61.85 0.12 1 218 44 THR HA H 4.44 0.03 1 219 44 THR CB C 70.81 0.12 1 220 45 LYS N N 120.73 0.15 1 221 45 LYS H H 8.38 0.03 1 222 45 LYS CA C 60.00 0.12 1 223 45 LYS HA H 4.47 0.03 1 224 45 LYS CB C 32.21 0.12 1 225 46 GLU N N 116.24 0.15 1 226 46 GLU H H 8.43 0.03 1 227 46 GLU CA C 59.20 0.12 1 228 46 GLU HA H 4.01 0.03 1 229 46 GLU CB C 29.70 0.12 1 230 47 GLY N N 107.37 0.15 1 231 47 GLY H H 8.17 0.03 1 232 47 GLY CA C 46.52 0.12 1 233 47 GLY HA2 H 3.90 0.03 2 234 47 GLY HA3 H 4.04 0.03 2 235 48 VAL N N 121.41 0.15 1 236 48 VAL H H 8.22 0.03 1 237 48 VAL CA C 66.24 0.12 1 238 48 VAL HA H 3.83 0.03 1 239 48 VAL CB C 31.84 0.12 1 240 49 VAL N N 118.26 0.15 1 241 49 VAL H H 8.30 0.03 1 242 49 VAL CA C 66.90 0.12 1 243 49 VAL HA H 3.59 0.03 1 244 49 VAL CB C 31.63 0.12 1 245 50 HIS N N 116.42 0.15 1 246 50 HIS H H 8.15 0.03 1 247 50 HIS CA C 58.78 0.12 1 248 50 HIS HA H 4.49 0.03 1 249 50 HIS CB C 29.18 0.12 1 250 51 GLY N N 108.67 0.15 1 251 51 GLY H H 8.45 0.03 1 252 51 GLY CA C 47.15 0.12 1 253 51 GLY HA2 H 3.84 0.03 1 254 51 GLY HA3 H 3.84 0.03 1 255 52 VAL N N 120.47 0.15 1 256 52 VAL H H 8.55 0.03 1 257 52 VAL CA C 66.52 0.12 1 258 52 VAL HA H 3.62 0.03 1 259 52 VAL CB C 31.94 0.12 1 260 53 ALA N N 120.54 0.15 1 261 53 ALA H H 8.23 0.03 1 262 53 ALA CA C 55.37 0.12 1 263 53 ALA HA H 4.09 0.03 1 264 53 ALA CB C 18.30 0.12 1 265 54 THR N N 113.44 0.15 1 266 54 THR H H 7.98 0.03 1 267 54 THR CA C 66.09 0.12 1 268 54 THR HA H 4.00 0.03 1 269 54 THR CB C 68.84 0.12 1 270 55 VAL N N 120.75 0.15 1 271 55 VAL H H 7.98 0.03 1 272 55 VAL CA C 66.23 0.12 1 273 55 VAL HA H 3.73 0.03 1 274 55 VAL CB C 31.72 0.12 1 275 56 ALA N N 124.10 0.15 1 276 56 ALA H H 8.83 0.03 1 277 56 ALA CA C 55.63 0.12 1 278 56 ALA HA H 4.00 0.03 1 279 56 ALA CB C 18.45 0.12 1 280 57 GLU N N 116.65 0.15 1 281 57 GLU H H 8.06 0.03 1 282 57 GLU CA C 59.45 0.12 1 283 57 GLU HA H 4.01 0.03 1 284 57 GLU CB C 29.69 0.12 1 285 58 LYS N N 117.73 0.15 1 286 58 LYS H H 7.98 0.03 1 287 58 LYS CA C 58.44 0.12 1 288 58 LYS HA H 4.20 0.03 1 289 58 LYS CB C 32.75 0.12 1 290 59 THR N N 113.91 0.15 1 291 59 THR H H 8.21 0.03 1 292 59 THR CA C 66.35 0.12 1 293 59 THR HA H 4.02 0.03 1 294 59 THR CB C 68.69 0.12 1 295 60 LYS N N 120.10 0.15 1 296 60 LYS H H 8.17 0.03 1 297 60 LYS CA C 60.06 0.12 1 298 60 LYS HA H 3.90 0.03 1 299 60 LYS CB C 32.39 0.12 1 300 61 GLU N N 117.16 0.15 1 301 61 GLU H H 7.93 0.03 1 302 61 GLU CA C 58.84 0.12 1 303 61 GLU HA H 4.05 0.03 1 304 61 GLU CB C 29.71 0.12 1 305 62 GLN N N 116.38 0.15 1 306 62 GLN H H 7.94 0.03 1 307 62 GLN CA C 57.86 0.12 1 308 62 GLN HA H 4.33 0.03 1 309 62 GLN CB C 29.06 0.12 1 310 63 VAL N N 117.10 0.15 1 311 63 VAL H H 8.24 0.03 1 312 63 VAL CA C 65.41 0.12 1 313 63 VAL HA H 3.85 0.03 1 314 63 VAL CB C 31.75 0.12 1 315 64 THR N N 112.31 0.15 1 316 64 THR H H 7.98 0.03 1 317 64 THR CA C 64.23 0.12 1 318 64 THR HA H 4.15 0.03 1 319 64 THR CB C 69.14 0.12 1 320 65 ASN N N 119.28 0.15 1 321 65 ASN H H 8.05 0.03 1 322 65 ASN CA C 54.81 0.12 1 323 65 ASN HA H 4.71 0.03 1 324 65 ASN CB C 38.89 0.12 1 325 66 VAL N N 117.34 0.15 1 326 66 VAL H H 8.07 0.03 1 327 66 VAL CA C 64.01 0.12 1 328 66 VAL HA H 4.09 0.03 1 329 66 VAL CB C 32.35 0.12 1 330 67 GLY N N 107.79 0.15 1 331 67 GLY H H 8.40 0.03 1 332 67 GLY CA C 47.19 0.12 1 333 67 GLY HA2 H 3.79 0.03 2 334 67 GLY HA3 H 3.95 0.03 2 335 68 GLY N N 106.95 0.15 1 336 68 GLY H H 8.26 0.03 1 337 68 GLY CA C 47.02 0.12 1 338 68 GLY HA2 H 3.90 0.03 2 339 68 GLY HA3 H 3.94 0.03 2 340 69 ALA N N 123.71 0.15 1 341 69 ALA H H 8.02 0.03 1 342 69 ALA CA C 54.73 0.12 1 343 69 ALA HA H 4.01 0.03 1 344 69 ALA CB C 18.68 0.12 1 345 70 VAL N N 117.54 0.15 1 346 70 VAL H H 8.12 0.03 1 347 70 VAL CA C 66.40 0.12 1 348 70 VAL HA H 3.74 0.03 1 349 70 VAL CB C 31.73 0.12 1 350 71 VAL N N 118.11 0.15 1 351 71 VAL H H 8.10 0.03 1 352 71 VAL CA C 67.12 0.12 1 353 71 VAL HA H 3.59 0.03 1 354 71 VAL CB C 31.87 0.12 1 355 72 THR N N 116.19 0.15 1 356 72 THR H H 8.28 0.03 1 357 72 THR CA C 66.30 0.12 1 358 72 THR HA H 3.95 0.03 1 359 72 THR CB C 68.61 0.12 1 360 73 GLY N N 109.47 0.15 1 361 73 GLY H H 8.31 0.03 1 362 73 GLY CA C 47.44 0.12 1 363 73 GLY HA2 H 3.76 0.03 2 364 73 GLY HA3 H 3.98 0.03 2 365 74 VAL N N 119.58 0.15 1 366 74 VAL H H 8.72 0.03 1 367 74 VAL CA C 66.51 0.12 1 368 74 VAL HA H 3.71 0.03 1 369 74 VAL CB C 31.60 0.12 1 370 75 THR N N 113.12 0.15 1 371 75 THR H H 8.16 0.03 1 372 75 THR CA C 66.66 0.12 1 373 75 THR HA H 3.89 0.03 1 374 75 THR CB C 68.69 0.12 1 375 76 ALA N N 122.47 0.15 1 376 76 ALA H H 7.82 0.03 1 377 76 ALA CA C 55.22 0.12 1 378 76 ALA HA H 4.24 0.03 1 379 76 ALA CB C 18.40 0.12 1 380 77 VAL N N 116.81 0.15 1 381 77 VAL H H 7.90 0.03 1 382 77 VAL CA C 65.93 0.12 1 383 77 VAL HA H 3.74 0.03 1 384 77 VAL CB C 32.03 0.12 1 385 78 ALA N N 123.36 0.15 1 386 78 ALA H H 8.62 0.03 1 387 78 ALA CA C 55.51 0.12 1 388 78 ALA HA H 4.04 0.03 1 389 78 ALA CB C 18.54 0.12 1 390 79 GLN N N 114.68 0.15 1 391 79 GLN H H 8.22 0.03 1 392 79 GLN CA C 58.44 0.12 1 393 79 GLN HA H 4.05 0.03 1 394 79 GLN CB C 28.52 0.12 1 395 80 LYS N N 117.61 0.15 1 396 80 LYS H H 7.87 0.03 1 397 80 LYS CA C 58.23 0.12 1 398 80 LYS HA H 4.22 0.03 1 399 80 LYS CB C 32.56 0.12 1 400 81 THR N N 113.99 0.15 1 401 81 THR H H 8.08 0.03 1 402 81 THR CA C 65.38 0.12 1 403 81 THR HA H 4.08 0.03 1 404 81 THR CB C 68.87 0.12 1 405 82 VAL N N 119.57 0.15 1 406 82 VAL H H 8.00 0.03 1 407 82 VAL CA C 65.13 0.12 1 408 82 VAL HA H 3.85 0.03 1 409 82 VAL CB C 32.09 0.12 1 410 83 GLU N N 119.86 0.15 1 411 83 GLU H H 8.10 0.03 1 412 83 GLU CA C 58.17 0.12 1 413 83 GLU HA H 4.17 0.03 1 414 83 GLU CB C 29.79 0.12 1 415 84 GLY N N 107.22 0.15 1 416 84 GLY H H 8.19 0.03 1 417 84 GLY CA C 46.26 0.12 1 418 84 GLY HA2 H 3.90 0.03 2 419 84 GLY HA3 H 4.08 0.03 2 420 85 ALA N N 122.63 0.15 1 421 85 ALA H H 8.29 0.03 1 422 85 ALA CA C 53.98 0.12 1 423 85 ALA HA H 4.22 0.03 1 424 85 ALA CB C 18.87 0.12 1 425 86 GLY N N 105.39 0.15 1 426 86 GLY H H 8.38 0.03 1 427 86 GLY CA C 46.37 0.12 1 428 86 GLY HA2 H 3.92 0.03 2 429 86 GLY HA3 H 4.08 0.03 2 430 87 SER N N 115.14 0.15 1 431 87 SER H H 8.02 0.03 1 432 87 SER CA C 60.13 0.12 1 433 87 SER HA H 4.42 0.03 1 434 87 SER CB C 63.47 0.12 1 435 88 ILE N N 121.55 0.15 1 436 88 ILE H H 8.14 0.03 1 437 88 ILE CA C 63.95 0.12 1 438 88 ILE HA H 3.90 0.03 1 439 88 ILE CB C 37.61 0.12 1 440 89 ALA N N 122.74 0.15 1 441 89 ALA H H 8.30 0.03 1 442 89 ALA CA C 54.84 0.12 1 443 89 ALA HA H 4.08 0.03 1 444 89 ALA CB C 18.87 0.12 1 445 90 ALA N N 118.67 0.15 1 446 90 ALA H H 7.99 0.03 1 447 90 ALA CA C 54.29 0.12 1 448 90 ALA HA H 4.20 0.03 1 449 90 ALA CB C 18.39 0.12 1 450 91 ALA N N 119.29 0.15 1 451 91 ALA H H 7.93 0.03 1 452 91 ALA CA C 54.02 0.12 1 453 91 ALA HA H 4.23 0.03 1 454 91 ALA CB C 19.09 0.12 1 455 92 THR N N 106.75 0.15 1 456 92 THR H H 7.85 0.03 1 457 92 THR CA C 63.31 0.12 1 458 92 THR HA H 4.22 0.03 1 459 92 THR CB C 69.98 0.12 1 460 93 GLY N N 107.94 0.15 1 461 93 GLY H H 7.96 0.03 1 462 93 GLY CA C 45.97 0.12 1 463 93 GLY HA2 H 3.90 0.03 2 464 93 GLY HA3 H 3.97 0.03 2 465 94 PHE N N 118.90 0.15 1 466 94 PHE H H 7.85 0.03 1 467 94 PHE CA C 59.11 0.12 1 468 94 PHE HA H 4.45 0.03 1 469 94 PHE CB C 39.83 0.12 1 470 95 VAL N N 118.53 0.15 1 471 95 VAL H H 7.54 0.03 1 472 95 VAL CA C 62.12 0.12 1 473 95 VAL HA H 4.00 0.03 1 474 95 VAL CB C 33.07 0.12 1 475 96 LYS N N 122.08 0.15 1 476 96 LYS H H 8.00 0.03 1 477 96 LYS CA C 56.45 0.12 1 478 96 LYS HA H 4.21 0.03 1 479 96 LYS CB C 32.77 0.12 1 480 97 LYS N N 120.74 0.15 1 481 97 LYS H H 8.10 0.03 1 482 97 LYS CA C 56.98 0.12 1 483 97 LYS HA H 4.16 0.03 1 484 97 LYS CB C 32.74 0.12 1 485 98 ASP N N 118.86 0.15 1 486 98 ASP H H 8.29 0.03 1 487 98 ASP CA C 54.80 0.12 1 488 98 ASP HA H 4.53 0.03 1 489 98 ASP CB C 40.88 0.12 1 490 99 GLN N N 118.30 0.15 1 491 99 GLN H H 8.22 0.03 1 492 99 GLN CA C 56.03 0.12 1 493 99 GLN HA H 4.30 0.03 1 494 99 GLN CB C 29.44 0.12 1 495 100 LEU N N 120.55 0.15 1 496 100 LEU H H 8.07 0.03 1 497 100 LEU CA C 55.62 0.12 1 498 100 LEU HA H 4.29 0.03 1 499 100 LEU CB C 42.23 0.12 1 500 101 GLY N N 108.28 0.15 1 501 101 GLY H H 8.35 0.03 1 502 101 GLY CA C 45.53 0.12 1 503 101 GLY HA2 H 3.93 0.03 2 504 101 GLY HA3 H 3.94 0.03 2 505 102 LYS N N 119.40 0.15 1 506 102 LYS H H 8.08 0.03 1 507 102 LYS CA C 56.25 0.12 1 508 102 LYS HA H 4.31 0.03 1 509 102 LYS CB C 33.04 0.12 1 510 103 ASN N N 118.86 0.15 1 511 103 ASN H H 8.51 0.03 1 512 103 ASN CA C 53.20 0.12 1 513 103 ASN HA H 4.74 0.03 1 514 103 ASN CB C 39.10 0.12 1 515 104 GLU N N 120.88 0.15 1 516 104 GLU H H 8.42 0.03 1 517 104 GLU CA C 56.59 0.12 1 518 104 GLU HA H 4.30 0.03 1 519 104 GLU CB C 30.40 0.12 1 520 105 GLU N N 121.05 0.15 1 521 105 GLU H H 8.45 0.03 1 522 105 GLU CA C 56.73 0.12 1 523 105 GLU HA H 4.27 0.03 1 524 105 GLU CB C 30.40 0.12 1 525 106 GLY N N 109.17 0.15 1 526 106 GLY H H 8.40 0.03 1 527 106 GLY CA C 45.00 0.12 1 528 106 GLY HA2 H 3.88 0.03 2 529 106 GLY HA3 H 3.96 0.03 2 530 107 ALA N N 124.07 0.15 1 531 107 ALA H H 8.17 0.03 1 532 107 ALA CA C 50.47 0.12 1 533 107 ALA HA H 4.59 0.03 1 534 107 ALA CB C 18.27 0.12 1 535 108 PRO CA C 62.97 0.12 1 536 108 PRO HA H 4.42 0.03 1 537 108 PRO CB C 32.06 0.12 1 538 109 GLN N N 120.20 0.15 1 539 109 GLN H H 8.55 0.03 1 540 109 GLN CA C 55.56 0.12 1 541 109 GLN HA H 4.29 0.03 1 542 109 GLN CB C 29.64 0.12 1 543 110 GLU N N 121.63 0.15 1 544 110 GLU H H 8.49 0.03 1 545 110 GLU CA C 56.79 0.12 1 546 110 GLU HA H 4.23 0.03 1 547 110 GLU CB C 30.48 0.12 1 548 111 GLY N N 108.91 0.15 1 549 111 GLY H H 8.38 0.03 1 550 111 GLY CA C 45.15 0.12 1 551 111 GLY HA2 H 3.89 0.03 2 552 111 GLY HA3 H 3.96 0.03 2 553 112 ILE N N 119.22 0.15 1 554 112 ILE H H 7.99 0.03 1 555 112 ILE CA C 60.90 0.12 1 556 112 ILE HA H 4.15 0.03 1 557 112 ILE CB C 38.94 0.12 1 558 113 LEU N N 126.15 0.15 1 559 113 LEU H H 8.37 0.03 1 560 113 LEU CA C 54.91 0.12 1 561 113 LEU HA H 4.29 0.03 1 562 113 LEU CB C 42.43 0.12 1 563 114 GLU N N 121.49 0.15 1 564 114 GLU H H 8.39 0.03 1 565 114 GLU CA C 56.35 0.12 1 566 114 GLU HA H 4.25 0.03 1 567 114 GLU CB C 30.72 0.12 1 568 115 ASP N N 120.71 0.15 1 569 115 ASP H H 8.33 0.03 1 570 115 ASP CA C 54.19 0.12 1 571 115 ASP HA H 4.56 0.03 1 572 115 ASP CB C 41.22 0.12 1 573 116 MET N N 121.11 0.15 1 574 116 MET H H 8.25 0.03 1 575 116 MET CA C 53.16 0.12 1 576 116 MET HA H 4.52 0.03 1 577 116 MET CB C 32.63 0.12 1 578 117 PRO CA C 62.87 0.12 1 579 117 PRO HA H 4.44 0.03 1 580 117 PRO CB C 32.18 0.12 1 581 118 VAL N N 119.65 0.15 1 582 118 VAL H H 8.24 0.03 1 583 118 VAL CA C 61.76 0.12 1 584 118 VAL HA H 4.07 0.03 1 585 118 VAL CB C 33.12 0.12 1 586 119 ASP N N 124.91 0.15 1 587 119 ASP H H 8.47 0.03 1 588 119 ASP CA C 52.21 0.12 1 589 119 ASP HA H 4.87 0.03 1 590 119 ASP CB C 41.09 0.12 1 591 120 PRO CA C 63.38 0.12 1 592 120 PRO HA H 4.33 0.03 1 593 120 PRO CB C 32.23 0.12 1 594 121 ASP N N 118.61 0.15 1 595 121 ASP H H 8.37 0.03 1 596 121 ASP CA C 54.60 0.12 1 597 121 ASP HA H 4.59 0.03 1 598 121 ASP CB C 40.93 0.12 1 599 122 ASN N N 118.13 0.15 1 600 122 ASN H H 8.15 0.03 1 601 122 ASN CA C 53.46 0.12 1 602 122 ASN HA H 4.68 0.03 1 603 122 ASN CB C 39.42 0.12 1 604 123 GLU N N 120.69 0.15 1 605 123 GLU H H 8.34 0.03 1 606 123 GLU CA C 56.80 0.12 1 607 123 GLU HA H 4.19 0.03 1 608 123 GLU CB C 30.20 0.12 1 609 124 ALA N N 123.55 0.15 1 610 124 ALA H H 8.18 0.03 1 611 124 ALA CA C 52.27 0.12 1 612 124 ALA HA H 4.29 0.03 1 613 124 ALA CB C 19.11 0.12 1 614 125 TYR N N 119.23 0.15 1 615 125 TYR H H 8.01 0.03 1 616 125 TYR CA C 57.56 0.12 1 617 125 TYR HA H 4.53 0.03 1 618 125 TYR CB C 39.07 0.12 1 619 126 GLU N N 122.61 0.15 1 620 126 GLU H H 8.15 0.03 1 621 126 GLU CA C 55.73 0.12 1 622 126 GLU HA H 4.24 0.03 1 623 126 GLU CB C 30.79 0.12 1 624 127 MET N N 122.84 0.15 1 625 127 MET H H 8.39 0.03 1 626 127 MET CA C 53.28 0.12 1 627 127 MET HA H 4.69 0.03 1 628 127 MET CB C 32.50 0.12 1 629 128 PRO CA C 62.98 0.12 1 630 128 PRO HA H 4.43 0.03 1 631 128 PRO CB C 32.22 0.12 1 632 129 SER N N 115.72 0.15 1 633 129 SER H H 8.45 0.03 1 634 129 SER CA C 58.14 0.12 1 635 129 SER HA H 4.42 0.03 1 636 129 SER CB C 63.89 0.12 1 637 130 GLU N N 122.23 0.15 1 638 130 GLU H H 8.55 0.03 1 639 130 GLU CA C 56.49 0.12 1 640 130 GLU HA H 4.29 0.03 1 641 130 GLU CB C 30.41 0.12 1 642 131 GLU N N 121.63 0.15 1 643 131 GLU H H 8.49 0.03 1 644 131 GLU CA C 56.66 0.12 1 645 131 GLU HA H 4.29 0.03 1 646 131 GLU CB C 30.51 0.12 1 647 132 GLY N N 109.23 0.15 1 648 132 GLY H H 8.45 0.03 1 649 132 GLY CA C 45.22 0.12 1 650 132 GLY HA2 H 3.93 0.03 1 651 132 GLY HA3 H 3.93 0.03 1 652 133 TYR N N 119.42 0.15 1 653 133 TYR H H 8.03 0.03 1 654 133 TYR CA C 57.83 0.12 1 655 133 TYR HA H 4.50 0.03 1 656 133 TYR CB C 38.94 0.12 1 657 134 GLN N N 121.69 0.15 1 658 134 GLN H H 8.20 0.03 1 659 134 GLN CA C 55.42 0.12 1 660 134 GLN HA H 4.25 0.03 1 661 134 GLN CB C 29.90 0.12 1 662 135 ASP N N 120.79 0.15 1 663 135 ASP H H 8.21 0.03 1 664 135 ASP CA C 54.20 0.12 1 665 135 ASP HA H 4.75 0.03 1 666 135 ASP CB C 41.25 0.12 1 667 136 TYR N N 118.72 0.15 1 668 136 TYR H H 8.04 0.03 1 669 136 TYR CA C 57.65 0.12 1 670 136 TYR HA H 4.54 0.03 1 671 136 TYR CB C 39.01 0.12 1 672 137 GLU N N 124.30 0.15 1 673 137 GLU H H 8.24 0.03 1 674 137 GLU CA C 53.65 0.12 1 675 137 GLU HA H 4.53 0.03 1 676 137 GLU CB C 30.33 0.12 1 677 138 PRO CA C 62.89 0.12 1 678 138 PRO CB C 32.25 0.12 1 679 139 GLU N N 120.56 0.15 1 680 139 GLU H H 8.48 0.03 1 681 139 GLU CA C 56.54 0.12 1 682 139 GLU HA H 4.20 0.03 1 683 139 GLU CB C 30.35 0.12 1 684 140 ALA N N 105.84 0.15 1 685 140 ALA H H 7.94 0.03 1 686 140 ALA CA C 53.76 0.12 1 687 140 ALA HA H 4.10 0.03 1 688 140 ALA CB C 20.35 0.12 1 stop_ save_