data_17711 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the core SMN-Gemin2 complex ; _BMRB_accession_number 17711 _BMRB_flat_file_name bmr17711.str _Entry_type original _Submission_date 2011-06-15 _Accession_date 2011-06-15 _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 Sarachan Kathryn L. . 2 Valentine Kathleen . . 3 Gupta Kushol . . 4 Moorman Veronica . . 5 Gledhill John . . 6 Bernens Matthew . . 7 Tommos Cecilia . . 8 Wand A. Joshua . 9 'Van Duyne' Gregory . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1183 "13C chemical shifts" 909 "15N chemical shifts" 206 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-07-01 update BMRB 'update entry citation' 2012-06-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the core SMN-Gemin2 complex.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22607171 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sarachan Kathryn L. . 2 Valentine Kathleen G. . 3 Gupta Kushol . . 4 Moorman Veronica R. . 5 'Gledhill Jr' John M. . 6 Bernens Matthew . . 7 Tommos Cecilia . . 8 Wand 'A. Joshua' . . 9 'Van Duyne' Gregory D. . stop_ _Journal_abbreviation 'Biochem J.' _Journal_name_full 'The Biochemical journal' _Journal_volume 445 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 361 _Page_last 370 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SMN-Gemin2 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label gemin2 $gemin2 smn $smn 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_gemin2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common gemin2 _Molecular_mass 21609.596 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 189 _Mol_residue_sequence ; GYSPTLQWQQQQVAQFSTVR QNVNKHRSHWKSQQLDSNVT MPKSEDEEGWKKFCLGEKLC ADGAVGPATNESPGIDYVQI GFPPLLSIVSRMNQATVTSV LEYLSNWFGERDFTPELGRW LYALLACLEKPLLPEAHSLI RQLARRCSEVRLLVDSKDDE RVPALNLLICLVSRYFDQRD LADEPSLEY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 95 GLY 2 96 TYR 3 97 SER 4 98 PRO 5 99 THR 6 100 LEU 7 101 GLN 8 102 TRP 9 103 GLN 10 104 GLN 11 105 GLN 12 106 GLN 13 107 VAL 14 108 ALA 15 109 GLN 16 110 PHE 17 111 SER 18 112 THR 19 113 VAL 20 114 ARG 21 115 GLN 22 116 ASN 23 117 VAL 24 118 ASN 25 119 LYS 26 120 HIS 27 121 ARG 28 122 SER 29 123 HIS 30 124 TRP 31 125 LYS 32 126 SER 33 127 GLN 34 128 GLN 35 129 LEU 36 130 ASP 37 131 SER 38 132 ASN 39 133 VAL 40 134 THR 41 135 MET 42 136 PRO 43 137 LYS 44 138 SER 45 139 GLU 46 140 ASP 47 141 GLU 48 142 GLU 49 143 GLY 50 144 TRP 51 145 LYS 52 146 LYS 53 147 PHE 54 148 CYS 55 149 LEU 56 150 GLY 57 151 GLU 58 152 LYS 59 153 LEU 60 154 CYS 61 155 ALA 62 156 ASP 63 157 GLY 64 158 ALA 65 159 VAL 66 160 GLY 67 161 PRO 68 162 ALA 69 163 THR 70 164 ASN 71 165 GLU 72 166 SER 73 167 PRO 74 168 GLY 75 169 ILE 76 170 ASP 77 171 TYR 78 172 VAL 79 173 GLN 80 174 ILE 81 175 GLY 82 176 PHE 83 177 PRO 84 178 PRO 85 179 LEU 86 180 LEU 87 181 SER 88 182 ILE 89 183 VAL 90 184 SER 91 185 ARG 92 186 MET 93 187 ASN 94 188 GLN 95 189 ALA 96 190 THR 97 191 VAL 98 192 THR 99 193 SER 100 194 VAL 101 195 LEU 102 196 GLU 103 197 TYR 104 198 LEU 105 199 SER 106 200 ASN 107 201 TRP 108 202 PHE 109 203 GLY 110 204 GLU 111 205 ARG 112 206 ASP 113 207 PHE 114 208 THR 115 209 PRO 116 210 GLU 117 211 LEU 118 212 GLY 119 213 ARG 120 214 TRP 121 215 LEU 122 216 TYR 123 217 ALA 124 218 LEU 125 219 LEU 126 220 ALA 127 221 CYS 128 222 LEU 129 223 GLU 130 224 LYS 131 225 PRO 132 226 LEU 133 227 LEU 134 228 PRO 135 229 GLU 136 230 ALA 137 231 HIS 138 232 SER 139 233 LEU 140 234 ILE 141 235 ARG 142 236 GLN 143 237 LEU 144 238 ALA 145 239 ARG 146 240 ARG 147 241 CYS 148 242 SER 149 243 GLU 150 244 VAL 151 245 ARG 152 246 LEU 153 247 LEU 154 248 VAL 155 249 ASP 156 250 SER 157 251 LYS 158 252 ASP 159 253 ASP 160 254 GLU 161 255 ARG 162 256 VAL 163 257 PRO 164 258 ALA 165 259 LEU 166 260 ASN 167 261 LEU 168 262 LEU 169 263 ILE 170 264 CYS 171 265 LEU 172 266 VAL 173 267 SER 174 268 ARG 175 269 TYR 176 270 PHE 177 271 ASP 178 272 GLN 179 273 ARG 180 274 ASP 181 275 LEU 182 276 ALA 183 277 ASP 184 278 GLU 185 279 PRO 186 280 SER 187 281 LEU 188 282 GLU 189 283 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-19 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 2LEH "Solution Structure Of The Core Smn-Gemin2 Complex" 99.47 189 100.00 100.00 1.95e-135 PDB 3S6N "Crystal Structure Of The Gemin2-Binding Domain Of Smn, Gemin2 In Complex With Smd1D2FEG FROM HUMAN" 98.41 280 100.00 100.00 2.10e-133 DBJ BAB03509 "SMN interacting protein 1-gamma [Homo sapiens]" 81.48 250 100.00 100.00 2.47e-108 DBJ BAG36665 "unnamed protein product [Homo sapiens]" 98.41 280 100.00 100.00 2.10e-133 EMBL CAC16117 "survival interacting protein 1 [Homo sapiens]" 98.41 269 100.00 100.00 2.79e-133 GB AAB82297 "survival of motor neuron protein interacting protein 1 [Homo sapiens]" 98.41 280 100.00 100.00 2.10e-133 GB AAI04969 "Survival of motor neuron protein interacting protein 1 [Homo sapiens]" 98.41 280 100.00 100.00 2.10e-133 GB AIC50129 "GEMIN2, partial [synthetic construct]" 98.41 280 100.00 100.00 2.10e-133 GB EAW65825 "survival of motor neuron protein interacting protein 1, isoform CRA_a [Homo sapiens]" 98.41 280 100.00 100.00 2.10e-133 GB EAW65829 "survival of motor neuron protein interacting protein 1, isoform CRA_e [Homo sapiens]" 81.48 250 100.00 100.00 2.47e-108 REF NP_001009183 "gem-associated protein 2 isoform gamma [Homo sapiens]" 81.48 250 100.00 100.00 2.47e-108 REF NP_003607 "gem-associated protein 2 isoform alpha [Homo sapiens]" 98.41 280 100.00 100.00 2.10e-133 REF XP_001092707 "PREDICTED: survival of motor neuron protein-interacting protein 1 isoform 3 [Macaca mulatta]" 98.41 269 100.00 100.00 2.79e-133 REF XP_001145975 "PREDICTED: gem-associated protein 2 isoform X3 [Pan troglodytes]" 81.48 250 100.00 100.00 2.47e-108 REF XP_002807275 "PREDICTED: gem-associated protein 2 isoform X1 [Callithrix jacchus]" 98.41 269 98.92 100.00 1.43e-132 SP O14893 "RecName: Full=Gem-associated protein 2; Short=Gemin-2; AltName: Full=Component of gems 2; AltName: Full=Survival of motor neuro" 98.41 280 100.00 100.00 2.10e-133 stop_ save_ save_smn _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common smn _Molecular_mass 2863.100 _Mol_thiol_state 'not present' _Details . _Residue_count 26 _Mol_residue_sequence ; GQSDDSDIWDDTALIKAYDK AVASFK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 26 GLY 2 27 GLN 3 28 SER 4 29 ASP 5 30 ASP 6 31 SER 7 32 ASP 8 33 ILE 9 34 TRP 10 35 ASP 11 36 ASP 12 37 THR 13 38 ALA 14 39 LEU 15 40 ILE 16 41 LYS 17 42 ALA 18 43 TYR 19 44 ASP 20 45 LYS 21 46 ALA 22 47 VAL 23 48 ALA 24 49 SER 25 50 PHE 26 51 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2LEH "Solution Structure Of The Core Smn-Gemin2 Complex" 100.00 26 100.00 100.00 1.62e-07 PDB 3S6N "Crystal Structure Of The Gemin2-Binding Domain Of Smn, Gemin2 In Complex With Smd1D2FEG FROM HUMAN" 100.00 37 100.00 100.00 1.03e-07 DBJ BAD51989 "survival of motor neuron 1, telomeric isoform d [Macaca fascicularis]" 100.00 294 100.00 100.00 4.16e-08 DBJ BAE02007 "unnamed protein product [Macaca fascicularis]" 100.00 294 100.00 100.00 4.00e-08 DBJ BAE26061 "unnamed protein product [Mus musculus]" 100.00 288 100.00 100.00 9.22e-08 DBJ BAE39854 "unnamed protein product [Mus musculus]" 100.00 288 100.00 100.00 6.13e-08 DBJ BAF82358 "unnamed protein product [Homo sapiens]" 100.00 282 100.00 100.00 3.70e-08 EMBL CAA73356 "survival motor neuron [Mus musculus]" 100.00 288 100.00 100.00 6.13e-08 EMBL CAB41938 "SMN protein [Danio rerio]" 100.00 281 100.00 100.00 8.31e-07 EMBL CAH89989 "hypothetical protein [Pongo abelii]" 100.00 294 100.00 100.00 3.84e-08 EMBL CDQ72355 "unnamed protein product [Oncorhynchus mykiss]" 100.00 278 100.00 100.00 3.15e-07 GB AAA64505 "putative open reading frame; duplicate of the functional spinal muscular atrophy gene, cDNA clone BCD514, GenBank Accession Num" 100.00 293 100.00 100.00 3.04e-08 GB AAA66242 "survival motor neuron [Homo sapiens]" 100.00 294 100.00 100.00 2.66e-08 GB AAB58318 "survival motor neuron protein [Canis lupus familiaris]" 100.00 287 100.00 100.00 1.24e-07 GB AAB96377 "survival of motor neuron [Rattus norvegicus]" 100.00 289 100.00 100.00 9.30e-08 GB AAC01747 "survival motor neuron [Rattus norvegicus]" 100.00 288 100.00 100.00 7.68e-08 PRF 2208336A "SMN gene" 100.00 294 100.00 100.00 2.89e-08 REF NP_000335 "survival motor neuron protein isoform d [Homo sapiens]" 100.00 294 100.00 100.00 2.66e-08 REF NP_001003226 "survival motor neuron protein [Canis lupus familiaris]" 100.00 287 100.00 100.00 1.24e-07 REF NP_001009328 "survival of motor neuron protein [Felis catus]" 100.00 290 100.00 100.00 1.53e-07 REF NP_001124207 "survival motor neuron protein [Sus scrofa]" 100.00 293 100.00 100.00 9.04e-08 REF NP_001124942 "survival motor neuron protein [Pongo abelii]" 100.00 294 100.00 100.00 3.84e-08 SP O02771 "RecName: Full=Survival motor neuron protein [Canis lupus familiaris]" 100.00 287 100.00 100.00 1.24e-07 SP O35876 "RecName: Full=Survival motor neuron protein [Rattus norvegicus]" 100.00 289 100.00 100.00 9.30e-08 SP P97801 "RecName: Full=Survival motor neuron protein [Mus musculus]" 100.00 288 100.00 100.00 6.13e-08 SP Q16637 "RecName: Full=Survival motor neuron protein; AltName: Full=Component of gems 1; AltName: Full=Gemin-1 [Homo sapiens]" 100.00 294 100.00 100.00 2.66e-08 SP Q4R4F8 "RecName: Full=Survival motor neuron protein [Macaca fascicularis]" 100.00 294 100.00 100.00 4.00e-08 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $gemin2 Human 9606 Eukaryota Metazoa Homo sapiens $smn 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 $gemin2 'recombinant technology' . Escherichia coli BL21(DE3) pKS987 $smn 'recombinant technology' . Escherichia coli BL21(DE3) pKS1449 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 $gemin2 1.0 mM '[U-99% 13C; U-99% 15N]' $smn 1.0 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 50 mM 'natural abundance' DTT 50 mM 'natural abundance' EDTA 50 uM 'natural abundance' 'sodium azide' 200 nM 'natural abundance' 'sodium phosphate' 34.25 mM 'natural abundance' 'potassium phosphate' 15.75 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gemin2 1.0 mM '[U-99% 13C; U-99% 15N]' $smn 1.0 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 50 mM 'natural abundance' DTT 50 mM '[U-98% 2H]' EDTA 50 uM 'natural abundance' 'sodium azide' 200 nM 'natural abundance' 'sodium phosphate' 34.25 mM 'natural abundance' 'potassium phosphate' 15.75 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gemin2 1.0 mM '[U-10% 13C; U-99% 15N]' $smn 1.0 mM '[U-10% 13C; U-99% 15N]' 'sodium chloride' 50 mM 'natural abundance' DTT 50 mM 'natural abundance' EDTA 50 uM 'natural abundance' 'sodium azide' 200 nM 'natural abundance' 'sodium phosphate' 34.25 mM 'natural abundance' 'potassium phosphate' 15.75 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gemin2 1.0 mM '[U-98% 15N]-Leu' $smn 1.0 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 50 mM 'natural abundance' EDTA 50 uM 'natural abundance' 'sodium azide' 200 nM 'natural abundance' 'sodium phosphate' 34.25 mM 'natural abundance' 'potassium phosphate' 15.75 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gemin2 1.0 mM 'natural abundance' $smn 1.0 mM '[U-99% 15N]' 'sodium chloride' 50 mM 'natural abundance' DTT 50 mM 'natural abundance' EDTA 50 uM 'natural abundance' 'sodium azide' 200 nM 'natural abundance' 'sodium phosphate' 34.25 mM 'natural abundance' 'potassium phosphate' 15.75 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gemin2 1.0 mM '[U-99% 15N]' $smn 1.0 mM '[U-99% 15N]' 'sodium chloride' 50 mM 'natural abundance' DTT 50 mM 'natural abundance' EDTA 50 uM 'natural abundance' 'sodium azide' 200 nM 'natural abundance' 'sodium phosphate' 34.25 mM 'natural abundance' 'potassium phosphate' 15.75 mM 'natural abundance' 'bacteriophage Pf1 strain LP11-92' 12 mg/ml 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version v2.26 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY aromatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_5 save_ save_2D_1H-13C_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_4D_HNCH-NOESY-HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HNCH-NOESY-HSQC' _Sample_label $sample_1 save_ save_4D_HCCH-NOESY-HMQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCCH-NOESY-HMQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_IPAP_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC IPAP' _Sample_label $sample_6 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 298.15 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CA)CO' '3D HNCO' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-13C HSQC aromatic' '3D 1H-13C NOESY aromatic' '3D HCCH-TOCSY aromatic' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_4 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name gemin2 _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 95 1 GLY HA2 H 3.9192 0.000 2 2 95 1 GLY HA3 H 3.9192 0.000 2 3 95 1 GLY CA C 44.9772 0.000 1 4 96 2 TYR HA H 4.5002 0.008 1 5 96 2 TYR HB2 H 2.9202 0.008 2 6 96 2 TYR HB3 H 2.7422 0.011 2 7 96 2 TYR HD1 H 6.9452 0.003 3 8 96 2 TYR HD2 H 6.9452 0.003 3 9 96 2 TYR HE1 H 6.7192 0.001 3 10 96 2 TYR HE2 H 6.7192 0.001 3 11 96 2 TYR C C 175.1852 0.000 1 12 96 2 TYR CA C 57.5772 0.100 1 13 96 2 TYR CB C 38.9752 0.092 1 14 96 2 TYR CD1 C 133.0652 0.008 3 15 96 2 TYR CD2 C 133.0652 0.008 3 16 96 2 TYR CE1 C 118.4692 0.030 3 17 96 2 TYR CE2 C 118.4692 0.030 3 18 97 3 SER H H 7.9762 0.009 1 19 97 3 SER HA H 4.4452 0.011 1 20 97 3 SER HB2 H 3.7182 0.011 2 21 97 3 SER HB3 H 3.6292 0.006 2 22 97 3 SER C C 172.7472 0.000 1 23 97 3 SER CA C 56.4282 0.038 1 24 97 3 SER CB C 63.5542 0.131 1 25 97 3 SER N N 117.1652 0.075 1 26 98 4 PRO HA H 4.6082 0.006 1 27 98 4 PRO HB2 H 2.1362 0.005 2 28 98 4 PRO HB3 H 1.9312 0.008 2 29 98 4 PRO HG2 H 2.0392 0.029 2 30 98 4 PRO HG3 H 2.0392 0.029 2 31 98 4 PRO HD2 H 3.6012 0.000 2 32 98 4 PRO HD3 H 3.6012 0.000 2 33 98 4 PRO C C 177.2812 0.000 1 34 98 4 PRO CA C 62.2432 0.108 1 35 98 4 PRO CB C 32.6372 0.119 1 36 98 4 PRO CG C 27.7632 0.300 1 37 98 4 PRO CD C 50.5782 0.000 1 38 99 5 THR H H 8.6342 0.011 1 39 99 5 THR HA H 4.2432 0.006 1 40 99 5 THR HB H 4.7452 0.011 1 41 99 5 THR HG2 H 1.4182 0.006 1 42 99 5 THR C C 175.8502 0.035 1 43 99 5 THR CA C 61.8532 0.101 1 44 99 5 THR CB C 70.6512 0.102 1 45 99 5 THR CG2 C 22.0732 0.077 1 46 99 5 THR N N 113.4402 0.100 1 47 100 6 LEU H H 9.0262 0.010 1 48 100 6 LEU HA H 4.0962 0.007 1 49 100 6 LEU HB2 H 1.6982 0.008 2 50 100 6 LEU HB3 H 1.6612 0.005 2 51 100 6 LEU HG H 1.6382 0.006 1 52 100 6 LEU HD1 H 0.9442 0.013 2 53 100 6 LEU HD2 H 0.9442 0.013 2 54 100 6 LEU C C 179.1522 0.000 1 55 100 6 LEU CA C 58.1272 0.166 1 56 100 6 LEU CB C 41.2702 0.104 1 57 100 6 LEU CG C 27.1102 0.067 1 58 100 6 LEU CD1 C 23.9992 0.129 2 59 100 6 LEU CD2 C 23.9992 0.129 2 60 100 6 LEU N N 122.8122 0.122 1 61 101 7 GLN H H 8.5802 0.010 1 62 101 7 GLN HA H 4.1262 0.031 1 63 101 7 GLN HB2 H 2.1352 0.021 2 64 101 7 GLN HB3 H 2.1352 0.021 2 65 101 7 GLN HG2 H 2.4642 0.022 2 66 101 7 GLN HG3 H 2.4642 0.022 2 67 101 7 GLN C C 178.2192 0.003 1 68 101 7 GLN CA C 59.8032 0.062 1 69 101 7 GLN CB C 28.1372 0.033 1 70 101 7 GLN CG C 34.0682 0.042 1 71 101 7 GLN N N 117.9082 0.059 1 72 102 8 TRP H H 8.2122 0.008 1 73 102 8 TRP HA H 4.1552 0.024 1 74 102 8 TRP HB2 H 3.5092 0.017 2 75 102 8 TRP HB3 H 3.3782 0.029 2 76 102 8 TRP HD1 H 7.3862 0.008 1 77 102 8 TRP HE1 H 10.3452 0.000 1 78 102 8 TRP C C 178.6852 0.033 1 79 102 8 TRP CA C 62.5792 0.102 1 80 102 8 TRP CB C 29.0292 0.167 1 81 102 8 TRP CD1 C 128.4322 0.105 1 82 102 8 TRP N N 121.7842 0.108 1 83 102 8 TRP NE1 N 130.9702 0.000 1 84 103 9 GLN H H 8.3782 0.009 1 85 103 9 GLN HA H 3.9802 0.020 1 86 103 9 GLN HB2 H 2.0882 0.002 2 87 103 9 GLN HB3 H 2.0882 0.002 2 88 103 9 GLN HG2 H 2.4822 0.015 2 89 103 9 GLN HG3 H 2.4822 0.015 2 90 103 9 GLN C C 178.0502 0.000 1 91 103 9 GLN CA C 60.0482 0.100 1 92 103 9 GLN CB C 27.8082 0.050 1 93 103 9 GLN CG C 34.0942 0.003 1 94 103 9 GLN N N 117.0242 0.100 1 95 104 10 GLN H H 8.6912 0.009 1 96 104 10 GLN HA H 3.9182 0.018 1 97 104 10 GLN HB2 H 2.1172 0.020 2 98 104 10 GLN HB3 H 2.1172 0.020 2 99 104 10 GLN HG2 H 2.5272 0.007 2 100 104 10 GLN HG3 H 2.3772 0.006 2 101 104 10 GLN HE21 H 7.3432 0.001 2 102 104 10 GLN HE22 H 6.8222 0.005 2 103 104 10 GLN C C 179.6752 0.031 1 104 104 10 GLN CA C 59.0032 0.068 1 105 104 10 GLN CB C 28.0172 0.074 1 106 104 10 GLN CG C 33.9302 0.098 1 107 104 10 GLN N N 117.4402 0.102 1 108 104 10 GLN NE2 N 110.5112 0.072 1 109 105 11 GLN H H 8.1522 0.008 1 110 105 11 GLN HA H 4.0482 0.009 1 111 105 11 GLN HB2 H 2.1012 0.027 2 112 105 11 GLN HB3 H 2.1012 0.027 2 113 105 11 GLN HG2 H 2.4692 0.024 2 114 105 11 GLN HG3 H 2.4692 0.024 2 115 105 11 GLN C C 178.9732 0.016 1 116 105 11 GLN CA C 58.7562 0.108 1 117 105 11 GLN CB C 27.8812 0.129 1 118 105 11 GLN CG C 33.8302 0.074 1 119 105 11 GLN N N 120.6432 0.097 1 120 106 12 GLN H H 8.0602 0.011 1 121 106 12 GLN HA H 3.8992 0.020 1 122 106 12 GLN HB2 H 1.6342 0.012 2 123 106 12 GLN HB3 H 1.6342 0.012 2 124 106 12 GLN HG2 H 1.2742 0.010 2 125 106 12 GLN HG3 H 0.6082 0.009 2 126 106 12 GLN HE21 H 6.4742 0.003 2 127 106 12 GLN HE22 H 6.4742 0.003 2 128 106 12 GLN C C 180.3832 0.031 1 129 106 12 GLN CA C 57.2482 0.126 1 130 106 12 GLN CB C 25.9742 0.070 1 131 106 12 GLN CG C 30.8512 0.183 1 132 106 12 GLN N N 117.5282 0.067 1 133 106 12 GLN NE2 N 111.5252 0.119 1 134 107 13 VAL H H 8.1212 0.012 1 135 107 13 VAL HA H 3.5102 0.015 1 136 107 13 VAL HB H 2.1942 0.004 1 137 107 13 VAL HG1 H 1.0252 0.008 1 138 107 13 VAL HG2 H 1.1132 0.014 1 139 107 13 VAL C C 177.3352 0.024 1 140 107 13 VAL CA C 67.4612 0.077 1 141 107 13 VAL CB C 31.6682 0.109 1 142 107 13 VAL CG1 C 24.5732 0.089 1 143 107 13 VAL CG2 C 22.0312 0.105 1 144 107 13 VAL N N 122.0912 0.048 1 145 108 14 ALA H H 7.8212 0.009 1 146 108 14 ALA HA H 4.2142 0.010 1 147 108 14 ALA HB H 1.5182 0.009 1 148 108 14 ALA C C 181.0952 0.018 1 149 108 14 ALA CA C 55.3992 0.059 1 150 108 14 ALA CB C 17.8942 0.101 1 151 108 14 ALA N N 123.1582 0.144 1 152 109 15 GLN H H 8.1832 0.010 1 153 109 15 GLN HA H 4.1302 0.016 1 154 109 15 GLN HB2 H 2.1232 0.014 2 155 109 15 GLN HB3 H 2.1232 0.014 2 156 109 15 GLN HG2 H 2.5102 0.026 2 157 109 15 GLN HG3 H 2.5102 0.026 2 158 109 15 GLN C C 178.5272 0.015 1 159 109 15 GLN CA C 58.5542 0.097 1 160 109 15 GLN CB C 28.2922 0.080 1 161 109 15 GLN CG C 33.9002 0.099 1 162 109 15 GLN N N 117.3562 0.122 1 163 110 16 PHE H H 8.2272 0.010 1 164 110 16 PHE HA H 4.4142 0.013 1 165 110 16 PHE HB2 H 3.1272 0.016 2 166 110 16 PHE HB3 H 2.6602 0.010 2 167 110 16 PHE HD1 H 6.8302 0.000 3 168 110 16 PHE HD2 H 6.8302 0.000 3 169 110 16 PHE C C 177.0322 0.000 1 170 110 16 PHE CA C 60.2962 0.094 1 171 110 16 PHE CB C 39.8762 0.149 1 172 110 16 PHE CD1 C 133.1052 0.000 3 173 110 16 PHE CD2 C 133.1052 0.000 3 174 110 16 PHE N N 121.2282 0.112 1 175 111 17 SER H H 8.2222 0.010 1 176 111 17 SER HA H 3.8312 0.011 1 177 111 17 SER HB2 H 4.1832 0.010 2 178 111 17 SER HB3 H 4.1832 0.010 2 179 111 17 SER C C 177.3822 0.000 1 180 111 17 SER CA C 62.1412 0.149 1 181 111 17 SER CB C 62.8152 0.102 1 182 111 17 SER N N 113.3222 0.089 1 183 112 18 THR H H 7.5292 0.009 1 184 112 18 THR HA H 3.9192 0.009 1 185 112 18 THR HB H 4.3062 0.012 1 186 112 18 THR HG2 H 1.2372 0.009 1 187 112 18 THR C C 176.0282 0.000 1 188 112 18 THR CA C 66.6682 0.093 1 189 112 18 THR CB C 68.5902 0.104 1 190 112 18 THR CG2 C 22.2242 0.118 1 191 112 18 THR N N 118.3302 0.122 1 192 113 19 VAL H H 7.9672 0.012 1 193 113 19 VAL HA H 3.6342 0.011 1 194 113 19 VAL HB H 2.1912 0.006 1 195 113 19 VAL HG1 H 0.9292 0.003 1 196 113 19 VAL HG2 H 1.2582 0.005 1 197 113 19 VAL C C 178.4492 0.013 1 198 113 19 VAL CA C 67.1932 0.116 1 199 113 19 VAL CB C 31.8562 0.045 1 200 113 19 VAL CG1 C 20.9912 0.076 1 201 113 19 VAL CG2 C 22.7932 0.082 1 202 113 19 VAL N N 124.5372 0.091 1 203 114 20 ARG H H 8.2132 0.016 1 204 114 20 ARG HA H 3.5332 0.016 1 205 114 20 ARG HB2 H 1.7802 0.011 2 206 114 20 ARG HB3 H 1.4682 0.008 2 207 114 20 ARG HG2 H 1.6432 0.004 2 208 114 20 ARG HG3 H 0.4392 0.012 2 209 114 20 ARG C C 179.3502 0.014 1 210 114 20 ARG CA C 60.0022 0.150 1 211 114 20 ARG CB C 30.3912 0.108 1 212 114 20 ARG CG C 27.1032 0.166 1 213 114 20 ARG CD C 41.4922 0.000 1 214 114 20 ARG N N 118.4812 0.126 1 215 115 21 GLN H H 7.8222 0.010 1 216 115 21 GLN HA H 4.0892 0.017 1 217 115 21 GLN HB2 H 2.1662 0.020 2 218 115 21 GLN HB3 H 2.1662 0.020 2 219 115 21 GLN HG2 H 2.4652 0.031 2 220 115 21 GLN HG3 H 2.4652 0.031 2 221 115 21 GLN C C 178.7002 0.035 1 222 115 21 GLN CA C 58.8282 0.085 1 223 115 21 GLN CB C 28.2302 0.116 1 224 115 21 GLN CG C 34.0102 0.128 1 225 115 21 GLN N N 119.1792 0.117 1 226 116 22 ASN H H 7.9382 0.013 1 227 116 22 ASN HA H 4.3342 0.017 1 228 116 22 ASN HB2 H 2.5832 0.016 2 229 116 22 ASN HB3 H 2.5832 0.016 2 230 116 22 ASN C C 178.1002 0.000 1 231 116 22 ASN CA C 56.0522 0.113 1 232 116 22 ASN CB C 37.5262 0.111 1 233 116 22 ASN N N 120.0542 0.058 1 234 117 23 VAL H H 8.5252 0.010 1 235 117 23 VAL HA H 3.6992 0.007 1 236 117 23 VAL HB H 2.1982 0.007 1 237 117 23 VAL HG1 H 0.9302 0.008 1 238 117 23 VAL HG2 H 1.0442 0.013 1 239 117 23 VAL C C 178.1032 0.006 1 240 117 23 VAL CA C 66.9072 0.168 1 241 117 23 VAL CB C 31.5752 0.070 1 242 117 23 VAL CG1 C 21.2182 0.126 1 243 117 23 VAL CG2 C 24.0142 0.086 1 244 117 23 VAL N N 122.2512 0.077 1 245 118 24 ASN H H 7.7852 0.008 1 246 118 24 ASN HA H 4.4342 0.015 1 247 118 24 ASN HB2 H 2.8502 0.008 2 248 118 24 ASN HB3 H 2.8502 0.008 2 249 118 24 ASN C C 178.0862 0.013 1 250 118 24 ASN CA C 56.5012 0.157 1 251 118 24 ASN CB C 38.9542 0.104 1 252 118 24 ASN N N 116.0502 0.077 1 253 119 25 LYS H H 8.2832 0.010 1 254 119 25 LYS HA H 4.0432 0.008 1 255 119 25 LYS HB2 H 1.7792 0.013 2 256 119 25 LYS HB3 H 1.5112 0.013 2 257 119 25 LYS HG2 H 1.2662 0.013 2 258 119 25 LYS HG3 H 1.0332 0.015 2 259 119 25 LYS HD2 H 1.5392 0.016 2 260 119 25 LYS HD3 H 1.5392 0.016 2 261 119 25 LYS HE2 H 2.8402 0.020 2 262 119 25 LYS HE3 H 2.8402 0.020 2 263 119 25 LYS C C 178.5862 0.029 1 264 119 25 LYS CA C 59.1382 0.144 1 265 119 25 LYS CB C 32.8842 0.100 1 266 119 25 LYS CG C 24.7682 0.092 1 267 119 25 LYS CD C 29.3842 0.087 1 268 119 25 LYS CE C 41.7572 0.097 1 269 119 25 LYS N N 119.4252 0.109 1 270 120 26 HIS H H 7.6562 0.021 1 271 120 26 HIS HA H 5.1222 0.012 1 272 120 26 HIS HB2 H 3.6712 0.013 2 273 120 26 HIS HB3 H 3.4502 0.019 2 274 120 26 HIS HD2 H 6.9002 0.008 1 275 120 26 HIS HE1 H 7.7572 0.003 1 276 120 26 HIS C C 175.9552 0.049 1 277 120 26 HIS CA C 56.4612 0.059 1 278 120 26 HIS CB C 31.1242 0.092 1 279 120 26 HIS CD2 C 120.1972 0.041 1 280 120 26 HIS CE1 C 138.4402 0.069 1 281 120 26 HIS N N 114.2002 0.148 1 282 121 27 ARG H H 7.8262 0.020 1 283 121 27 ARG HA H 4.2622 0.008 1 284 121 27 ARG HB2 H 2.3332 0.010 2 285 121 27 ARG HB3 H 1.9762 0.013 2 286 121 27 ARG HG2 H 1.9682 0.000 2 287 121 27 ARG HG3 H 1.7192 0.012 2 288 121 27 ARG HD2 H 3.4332 0.022 2 289 121 27 ARG HD3 H 3.3722 0.026 2 290 121 27 ARG C C 177.9342 0.017 1 291 121 27 ARG CA C 61.2632 0.080 1 292 121 27 ARG CB C 30.3982 0.055 1 293 121 27 ARG CG C 28.9722 0.115 1 294 121 27 ARG CD C 43.5912 0.097 1 295 121 27 ARG N N 122.6482 0.073 1 296 122 28 SER H H 8.7932 0.014 1 297 122 28 SER HA H 4.1012 0.016 1 298 122 28 SER HB2 H 3.9692 0.013 2 299 122 28 SER HB3 H 3.9692 0.013 2 300 122 28 SER C C 176.5282 0.000 1 301 122 28 SER CA C 61.9742 0.087 1 302 122 28 SER CB C 62.3892 0.073 1 303 122 28 SER N N 112.2832 0.080 1 304 123 29 HIS H H 7.8772 0.008 1 305 123 29 HIS HA H 4.0862 0.029 1 306 123 29 HIS HB2 H 2.9462 0.020 2 307 123 29 HIS HB3 H 2.9462 0.020 2 308 123 29 HIS HD2 H 7.0272 0.000 1 309 123 29 HIS HE1 H 7.3892 0.005 1 310 123 29 HIS C C 177.8902 0.003 1 311 123 29 HIS CA C 59.2622 0.092 1 312 123 29 HIS CB C 29.2352 0.040 1 313 123 29 HIS CE1 C 137.5602 0.063 1 314 123 29 HIS N N 121.3222 0.151 1 315 124 30 TRP H H 7.8952 0.009 1 316 124 30 TRP HA H 4.1882 0.023 1 317 124 30 TRP HB2 H 3.1032 0.017 2 318 124 30 TRP HB3 H 3.1032 0.017 2 319 124 30 TRP HD1 H 7.5542 0.003 1 320 124 30 TRP HE1 H 10.4712 0.008 1 321 124 30 TRP HZ2 H 7.3332 0.003 1 322 124 30 TRP HH2 H 7.1892 0.001 1 323 124 30 TRP C C 178.2752 0.010 1 324 124 30 TRP CA C 60.3682 0.081 1 325 124 30 TRP CB C 29.6882 0.034 1 326 124 30 TRP CD1 C 128.3502 0.069 1 327 124 30 TRP CH2 C 122.7542 0.025 1 328 124 30 TRP N N 120.2172 0.106 1 329 124 30 TRP NE1 N 128.3712 0.024 1 330 125 31 LYS H H 8.5192 0.016 1 331 125 31 LYS HA H 4.0852 0.022 1 332 125 31 LYS HB2 H 1.8032 0.016 2 333 125 31 LYS HB3 H 1.8032 0.016 2 334 125 31 LYS HG2 H 1.4162 0.027 2 335 125 31 LYS HG3 H 1.4162 0.027 2 336 125 31 LYS HD2 H 1.6682 0.018 2 337 125 31 LYS HD3 H 1.6682 0.018 2 338 125 31 LYS HE2 H 2.9532 0.024 2 339 125 31 LYS HE3 H 2.9532 0.024 2 340 125 31 LYS C C 176.3172 0.036 1 341 125 31 LYS CA C 58.5492 0.066 1 342 125 31 LYS CB C 32.2442 0.088 1 343 125 31 LYS CG C 24.9632 0.162 1 344 125 31 LYS CD C 29.4082 0.201 1 345 125 31 LYS CE C 42.0512 0.107 1 346 125 31 LYS N N 117.7372 0.062 1 347 126 32 SER H H 7.2792 0.015 1 348 126 32 SER HA H 4.4042 0.004 1 349 126 32 SER HB2 H 3.8832 0.005 2 350 126 32 SER HB3 H 3.8832 0.005 2 351 126 32 SER C C 174.6632 0.023 1 352 126 32 SER CA C 58.8162 0.025 1 353 126 32 SER CB C 64.0642 0.051 1 354 126 32 SER N N 111.4372 0.076 1 355 127 33 GLN H H 7.2142 0.013 1 356 127 33 GLN HA H 4.1432 0.004 1 357 127 33 GLN HB2 H 2.1462 0.030 2 358 127 33 GLN HB3 H 1.9492 0.015 2 359 127 33 GLN HG2 H 2.2122 0.007 2 360 127 33 GLN HG3 H 2.0702 0.011 2 361 127 33 GLN C C 175.6752 0.029 1 362 127 33 GLN CA C 54.5982 0.059 1 363 127 33 GLN CB C 29.0162 0.130 1 364 127 33 GLN CG C 33.1082 0.066 1 365 127 33 GLN N N 121.0652 0.074 1 366 128 34 GLN H H 8.6152 0.007 1 367 128 34 GLN HA H 4.1682 0.011 1 368 128 34 GLN HB2 H 2.0222 0.008 2 369 128 34 GLN HB3 H 2.0222 0.008 2 370 128 34 GLN HG2 H 2.3972 0.010 2 371 128 34 GLN HG3 H 2.3972 0.010 2 372 128 34 GLN C C 176.2522 0.009 1 373 128 34 GLN CA C 56.2792 0.129 1 374 128 34 GLN CB C 29.1232 0.073 1 375 128 34 GLN CG C 33.7472 0.106 1 376 128 34 GLN N N 122.7902 0.082 1 377 129 35 LEU H H 8.4782 0.011 1 378 129 35 LEU HA H 4.3932 0.010 1 379 129 35 LEU HB2 H 1.6082 0.000 2 380 129 35 LEU HB3 H 1.5552 0.012 2 381 129 35 LEU HG H 1.6732 0.013 1 382 129 35 LEU HD1 H 0.8512 0.010 2 383 129 35 LEU HD2 H 0.8512 0.010 2 384 129 35 LEU C C 177.3272 0.008 1 385 129 35 LEU CA C 54.3672 0.052 1 386 129 35 LEU CB C 43.2722 0.326 1 387 129 35 LEU CG C 26.8262 0.090 1 388 129 35 LEU CD1 C 24.1962 0.171 2 389 129 35 LEU CD2 C 24.1962 0.171 2 390 129 35 LEU N N 125.9012 0.052 1 391 130 36 ASP H H 8.5752 0.010 1 392 130 36 ASP HA H 4.5272 0.012 1 393 130 36 ASP HB2 H 2.7462 0.014 2 394 130 36 ASP HB3 H 2.7462 0.014 2 395 130 36 ASP C C 177.4252 0.025 1 396 130 36 ASP CA C 55.0882 0.054 1 397 130 36 ASP CB C 41.9682 0.109 1 398 130 36 ASP N N 123.3372 0.058 1 399 131 37 SER H H 8.5572 0.010 1 400 131 37 SER HA H 4.2022 0.012 1 401 131 37 SER HB2 H 3.9392 0.008 2 402 131 37 SER HB3 H 3.9392 0.008 2 403 131 37 SER C C 174.6322 0.000 1 404 131 37 SER CA C 60.4652 0.110 1 405 131 37 SER CB C 63.1702 0.100 1 406 131 37 SER N N 117.8912 0.050 1 407 132 38 ASN H H 8.6202 0.008 1 408 132 38 ASN HA H 4.6722 0.011 1 409 132 38 ASN HB2 H 2.9632 0.015 2 410 132 38 ASN HB3 H 2.8512 0.009 2 411 132 38 ASN C C 174.7532 0.024 1 412 132 38 ASN CA C 53.6732 0.117 1 413 132 38 ASN CB C 38.3342 0.114 1 414 132 38 ASN N N 118.0462 0.077 1 415 133 39 VAL H H 7.7982 0.011 1 416 133 39 VAL HA H 3.7872 0.011 1 417 133 39 VAL HB H 2.1352 0.008 1 418 133 39 VAL HG1 H 0.8512 0.019 1 419 133 39 VAL HG2 H 0.6652 0.011 1 420 133 39 VAL C C 174.8932 0.033 1 421 133 39 VAL CA C 62.5492 0.079 1 422 133 39 VAL CB C 31.8792 0.152 1 423 133 39 VAL CG1 C 21.2162 0.071 1 424 133 39 VAL CG2 C 21.5092 0.076 1 425 133 39 VAL N N 121.4042 0.028 1 426 134 40 THR H H 8.2062 0.010 1 427 134 40 THR HA H 4.2312 0.008 1 428 134 40 THR HB H 3.8802 0.007 1 429 134 40 THR HG2 H 0.9922 0.012 1 430 134 40 THR C C 173.7982 0.000 1 431 134 40 THR CA C 60.7952 0.082 1 432 134 40 THR CB C 69.5482 0.109 1 433 134 40 THR CG2 C 21.4242 0.119 1 434 134 40 THR N N 123.7512 0.085 1 435 135 41 MET H H 8.5712 0.009 1 436 135 41 MET HA H 3.3302 0.007 1 437 135 41 MET HB2 H 2.1612 0.088 2 438 135 41 MET HB3 H 2.0222 0.015 2 439 135 41 MET HG2 H 1.6202 0.018 2 440 135 41 MET HG3 H 1.6202 0.018 2 441 135 41 MET HE H 2.1482 0.005 1 442 135 41 MET C C 172.9952 0.000 1 443 135 41 MET CA C 53.7142 0.100 1 444 135 41 MET CB C 32.1752 0.041 1 445 135 41 MET CG C 32.2362 0.088 1 446 135 41 MET CE C 17.1812 0.045 1 447 135 41 MET N N 126.7302 0.049 1 448 136 42 PRO HA H 4.0712 0.009 1 449 136 42 PRO HB2 H 1.7952 0.005 2 450 136 42 PRO HB3 H 0.4422 0.013 2 451 136 42 PRO HG2 H 0.8782 0.012 2 452 136 42 PRO HG3 H -0.1008 0.011 2 453 136 42 PRO HD2 H 2.3482 0.010 2 454 136 42 PRO HD3 H 0.3352 0.089 2 455 136 42 PRO C C 175.4962 0.018 1 456 136 42 PRO CA C 61.5362 0.082 1 457 136 42 PRO CB C 30.4772 0.116 1 458 136 42 PRO CG C 26.5822 0.154 1 459 136 42 PRO CD C 48.8102 0.108 1 460 137 43 LYS H H 8.7352 0.005 1 461 137 43 LYS HA H 4.2522 0.006 1 462 137 43 LYS HB2 H 2.1582 0.010 2 463 137 43 LYS HB3 H 1.7112 0.010 2 464 137 43 LYS HG2 H 1.6342 0.003 2 465 137 43 LYS HG3 H 1.5692 0.002 2 466 137 43 LYS HD2 H 1.7282 0.014 2 467 137 43 LYS HD3 H 1.7282 0.014 2 468 137 43 LYS HE2 H 3.0262 0.003 2 469 137 43 LYS HE3 H 3.0262 0.003 2 470 137 43 LYS C C 179.9642 0.001 1 471 137 43 LYS CA C 56.6512 0.043 1 472 137 43 LYS CB C 32.2932 0.078 1 473 137 43 LYS CG C 25.4372 0.050 1 474 137 43 LYS CD C 28.8272 0.063 1 475 137 43 LYS CE C 41.9882 0.119 1 476 137 43 LYS N N 120.6472 0.086 1 477 138 44 SER H H 9.0942 0.009 1 478 138 44 SER HA H 4.1702 0.021 1 479 138 44 SER HB2 H 3.8982 0.022 2 480 138 44 SER HB3 H 3.8982 0.022 2 481 138 44 SER C C 175.1712 0.000 1 482 138 44 SER CA C 63.3242 0.119 1 483 138 44 SER CB C 62.8602 0.125 1 484 138 44 SER N N 118.9292 0.076 1 485 139 45 GLU H H 9.3032 0.006 1 486 139 45 GLU HA H 4.3722 0.012 1 487 139 45 GLU HB2 H 2.1652 0.004 2 488 139 45 GLU HB3 H 1.7452 0.003 2 489 139 45 GLU HG2 H 2.3322 0.005 2 490 139 45 GLU HG3 H 2.2552 0.002 2 491 139 45 GLU C C 175.7382 0.018 1 492 139 45 GLU CA C 57.5432 0.105 1 493 139 45 GLU CB C 28.8012 0.033 1 494 139 45 GLU CG C 35.9312 0.169 1 495 139 45 GLU N N 117.1372 0.063 1 496 140 46 ASP H H 7.8542 0.008 1 497 140 46 ASP HA H 4.6262 0.019 1 498 140 46 ASP HB2 H 3.2742 0.010 2 499 140 46 ASP HB3 H 2.3712 0.015 2 500 140 46 ASP C C 173.7752 0.000 1 501 140 46 ASP CA C 52.4452 0.092 1 502 140 46 ASP CB C 39.8642 0.113 1 503 140 46 ASP N N 121.2752 0.084 1 504 141 47 GLU H H 7.3992 0.009 1 505 141 47 GLU HA H 2.3172 0.013 1 506 141 47 GLU HB2 H 1.6562 0.010 2 507 141 47 GLU HB3 H 1.4532 0.023 2 508 141 47 GLU HG2 H 1.9382 0.018 2 509 141 47 GLU HG3 H 1.7362 0.016 2 510 141 47 GLU C C 177.6952 0.035 1 511 141 47 GLU CA C 59.2412 0.104 1 512 141 47 GLU CB C 29.7792 0.177 1 513 141 47 GLU CG C 35.4032 0.061 1 514 141 47 GLU N N 127.7902 0.047 1 515 142 48 GLU H H 8.5562 0.011 1 516 142 48 GLU HA H 3.9212 0.037 1 517 142 48 GLU HB2 H 1.9992 0.012 2 518 142 48 GLU HB3 H 1.9992 0.012 2 519 142 48 GLU HG2 H 2.3322 0.022 2 520 142 48 GLU HG3 H 2.3322 0.022 2 521 142 48 GLU C C 179.4542 0.011 1 522 142 48 GLU CA C 58.8912 0.064 1 523 142 48 GLU CB C 29.0182 0.085 1 524 142 48 GLU CG C 36.3882 0.106 1 525 142 48 GLU N N 116.4052 0.123 1 526 143 49 GLY H H 8.2742 0.007 1 527 143 49 GLY HA2 H 3.6392 0.014 2 528 143 49 GLY HA3 H 3.6392 0.014 2 529 143 49 GLY C C 177.6242 0.008 1 530 143 49 GLY CA C 47.2912 0.099 1 531 143 49 GLY N N 108.7152 0.104 1 532 144 50 TRP H H 8.4292 0.007 1 533 144 50 TRP HA H 4.1782 0.016 1 534 144 50 TRP HB2 H 3.3022 0.014 2 535 144 50 TRP HB3 H 3.0282 0.014 2 536 144 50 TRP HD1 H 7.2712 0.009 1 537 144 50 TRP HE1 H 8.1462 0.006 1 538 144 50 TRP HZ2 H 7.0962 0.004 1 539 144 50 TRP HZ3 H 6.4482 0.002 1 540 144 50 TRP HH2 H 6.7262 0.005 1 541 144 50 TRP C C 178.4112 0.015 1 542 144 50 TRP CA C 61.9702 0.066 1 543 144 50 TRP CB C 30.1102 0.135 1 544 144 50 TRP CD1 C 128.2382 0.087 1 545 144 50 TRP CZ2 C 115.1562 0.182 1 546 144 50 TRP CH2 C 123.6472 0.087 1 547 144 50 TRP N N 123.2572 0.140 1 548 144 50 TRP NE1 N 127.0622 0.034 1 549 145 51 LYS H H 7.9552 0.008 1 550 145 51 LYS HA H 3.4672 0.008 1 551 145 51 LYS HB2 H 1.8022 0.024 2 552 145 51 LYS HB3 H 1.8022 0.024 2 553 145 51 LYS HG2 H 1.6582 0.014 2 554 145 51 LYS HG3 H 1.6582 0.014 2 555 145 51 LYS C C 177.6482 0.003 1 556 145 51 LYS CA C 61.3962 0.107 1 557 145 51 LYS CB C 32.3202 0.119 1 558 145 51 LYS CG C 27.1042 0.146 1 559 145 51 LYS N N 119.4302 0.104 1 560 146 52 LYS H H 7.6502 0.008 1 561 146 52 LYS HA H 3.7532 0.019 1 562 146 52 LYS HB2 H 1.7592 0.005 2 563 146 52 LYS HB3 H 1.7592 0.005 2 564 146 52 LYS HG2 H 1.5252 0.007 2 565 146 52 LYS HG3 H 1.2982 0.005 2 566 146 52 LYS HD2 H 1.6642 0.017 2 567 146 52 LYS HD3 H 1.6642 0.017 2 568 146 52 LYS HE2 H 2.9182 0.010 2 569 146 52 LYS HE3 H 2.9182 0.010 2 570 146 52 LYS C C 179.4912 0.028 1 571 146 52 LYS CA C 59.4672 0.085 1 572 146 52 LYS CB C 32.5542 0.063 1 573 146 52 LYS CG C 26.2222 0.083 1 574 146 52 LYS CD C 29.5262 0.192 1 575 146 52 LYS CE C 42.0682 0.147 1 576 146 52 LYS N N 116.6852 0.042 1 577 147 53 PHE H H 8.4332 0.010 1 578 147 53 PHE HA H 4.1482 0.008 1 579 147 53 PHE HB2 H 3.0312 0.023 2 580 147 53 PHE HB3 H 2.8242 0.013 2 581 147 53 PHE HD1 H 7.1412 0.005 3 582 147 53 PHE HD2 H 7.1412 0.005 3 583 147 53 PHE HE1 H 6.8392 0.017 3 584 147 53 PHE HE2 H 6.8392 0.017 3 585 147 53 PHE C C 175.4162 0.037 1 586 147 53 PHE CA C 61.7822 0.101 1 587 147 53 PHE CB C 40.3962 0.097 1 588 147 53 PHE CD1 C 133.3442 0.065 3 589 147 53 PHE CD2 C 133.3442 0.065 3 590 147 53 PHE CE1 C 130.8072 0.199 3 591 147 53 PHE CE2 C 130.8072 0.199 3 592 147 53 PHE N N 122.7912 0.128 1 593 148 54 CYS H H 8.1422 0.011 1 594 148 54 CYS HA H 4.0212 0.008 1 595 148 54 CYS HB2 H 2.0102 0.007 2 596 148 54 CYS HB3 H 1.5732 0.011 2 597 148 54 CYS C C 175.1462 0.025 1 598 148 54 CYS CA C 62.2652 0.129 1 599 148 54 CYS CB C 27.8802 0.142 1 600 148 54 CYS N N 113.2762 0.120 1 601 149 55 LEU H H 7.6832 0.012 1 602 149 55 LEU HA H 4.2182 0.011 1 603 149 55 LEU HB2 H 1.3232 0.013 2 604 149 55 LEU HB3 H 1.0082 0.016 2 605 149 55 LEU HG H 0.9152 0.009 1 606 149 55 LEU HD1 H -0.6808 0.011 1 607 149 55 LEU HD2 H 0.1902 0.007 1 608 149 55 LEU C C 177.5342 0.007 1 609 149 55 LEU CA C 54.2522 0.148 1 610 149 55 LEU CB C 41.9742 0.136 1 611 149 55 LEU CG C 26.5072 0.170 1 612 149 55 LEU CD1 C 23.2352 0.084 1 613 149 55 LEU CD2 C 20.9562 0.103 1 614 149 55 LEU N N 112.7562 0.105 1 615 150 56 GLY H H 7.6142 0.009 1 616 150 56 GLY HA2 H 3.9432 0.016 2 617 150 56 GLY HA3 H 3.4892 0.008 2 618 150 56 GLY C C 173.3752 0.052 1 619 150 56 GLY CA C 44.6662 0.091 1 620 150 56 GLY N N 107.0922 0.120 1 621 151 57 GLU H H 8.3402 0.006 1 622 151 57 GLU HG2 H 2.3612 0.000 2 623 151 57 GLU HG3 H 2.3612 0.000 2 624 151 57 GLU CG C 33.7612 0.000 1 625 151 57 GLU N N 118.3642 0.144 1 626 152 58 LYS HA H 4.1062 0.031 1 627 152 58 LYS HB2 H 1.8262 0.000 2 628 152 58 LYS HB3 H 1.8262 0.000 2 629 152 58 LYS HG2 H 1.4442 0.014 2 630 152 58 LYS HG3 H 1.4442 0.014 2 631 152 58 LYS HE2 H 2.9622 0.021 2 632 152 58 LYS HE3 H 2.9622 0.021 2 633 152 58 LYS C C 178.2312 0.000 1 634 152 58 LYS CA C 58.8852 0.070 1 635 152 58 LYS CB C 32.2132 0.176 1 636 152 58 LYS CG C 25.0712 0.129 1 637 152 58 LYS CD C 29.2412 0.000 1 638 152 58 LYS CE C 41.8662 0.074 1 639 153 59 LEU H H 8.0752 0.011 1 640 153 59 LEU HA H 4.3852 0.007 1 641 153 59 LEU HB2 H 1.6332 0.015 2 642 153 59 LEU HB3 H 1.6332 0.015 2 643 153 59 LEU HG H 1.7302 0.008 1 644 153 59 LEU HD1 H 0.9862 0.014 2 645 153 59 LEU HD2 H 0.9862 0.014 2 646 153 59 LEU C C 178.4632 0.000 1 647 153 59 LEU CA C 56.1882 0.075 1 648 153 59 LEU CB C 42.1572 0.108 1 649 153 59 LEU CG C 27.8492 0.087 1 650 153 59 LEU CD1 C 24.4172 0.256 2 651 153 59 LEU CD2 C 24.4172 0.256 2 652 153 59 LEU N N 119.6572 0.089 1 653 154 60 CYS H H 7.6852 0.011 1 654 154 60 CYS HA H 4.5482 0.008 1 655 154 60 CYS HB2 H 2.9472 0.007 2 656 154 60 CYS HB3 H 2.7162 0.013 2 657 154 60 CYS C C 174.5262 0.000 1 658 154 60 CYS CA C 60.4722 0.114 1 659 154 60 CYS CB C 27.9452 0.137 1 660 154 60 CYS N N 116.1582 0.070 1 661 155 61 ALA H H 7.9282 0.008 1 662 155 61 ALA HA H 4.3802 0.019 1 663 155 61 ALA HB H 1.4602 0.013 1 664 155 61 ALA C C 177.3912 0.014 1 665 155 61 ALA CA C 52.7272 0.062 1 666 155 61 ALA CB C 19.3542 0.109 1 667 155 61 ALA N N 124.1472 0.089 1 668 156 62 ASP H H 8.3162 0.006 1 669 156 62 ASP HA H 4.6082 0.010 1 670 156 62 ASP HB2 H 2.7032 0.011 2 671 156 62 ASP HB3 H 2.7032 0.011 2 672 156 62 ASP C C 176.7962 0.014 1 673 156 62 ASP CA C 54.6302 0.073 1 674 156 62 ASP CB C 41.1692 0.082 1 675 156 62 ASP N N 119.6032 0.128 1 676 157 63 GLY H H 8.3592 0.005 1 677 157 63 GLY HA2 H 3.9582 0.017 2 678 157 63 GLY HA3 H 3.9582 0.017 2 679 157 63 GLY C C 173.8652 0.018 1 680 157 63 GLY CA C 45.4142 0.113 1 681 157 63 GLY N N 109.2052 0.065 1 682 158 64 ALA H H 8.0802 0.010 1 683 158 64 ALA HA H 4.3712 0.006 1 684 158 64 ALA HB H 1.3972 0.008 1 685 158 64 ALA C C 177.6422 0.017 1 686 158 64 ALA CA C 52.4642 0.063 1 687 158 64 ALA CB C 19.3642 0.086 1 688 158 64 ALA N N 123.5882 0.064 1 689 159 65 VAL H H 8.1182 0.006 1 690 159 65 VAL HA H 4.1722 0.004 1 691 159 65 VAL HB H 2.1012 0.002 1 692 159 65 VAL HG1 H 0.9532 0.005 2 693 159 65 VAL HG2 H 0.9532 0.005 2 694 159 65 VAL C C 176.3312 0.013 1 695 159 65 VAL CA C 62.0912 0.117 1 696 159 65 VAL CB C 32.9352 0.059 1 697 159 65 VAL CG1 C 20.9582 0.173 2 698 159 65 VAL CG2 C 20.9582 0.173 2 699 159 65 VAL N N 118.9252 0.050 1 700 160 66 GLY H H 8.3112 0.007 1 701 160 66 GLY HA2 H 4.1782 0.008 2 702 160 66 GLY HA3 H 4.0082 0.012 2 703 160 66 GLY C C 171.6202 0.000 1 704 160 66 GLY CA C 44.4732 0.116 1 705 160 66 GLY N N 112.6552 0.049 1 706 161 67 PRO HA H 4.4222 0.007 1 707 161 67 PRO HB2 H 2.2592 0.008 2 708 161 67 PRO HB3 H 1.9322 0.007 2 709 161 67 PRO HG2 H 1.9942 0.011 2 710 161 67 PRO HG3 H 1.9942 0.011 2 711 161 67 PRO HD2 H 3.6142 0.003 2 712 161 67 PRO HD3 H 3.6142 0.003 2 713 161 67 PRO C C 176.8082 0.020 1 714 161 67 PRO CA C 63.1012 0.094 1 715 161 67 PRO CB C 32.2032 0.089 1 716 161 67 PRO CG C 27.2062 0.128 1 717 161 67 PRO CD C 49.8352 0.101 1 718 162 68 ALA H H 8.4642 0.007 1 719 162 68 ALA HA H 4.3802 0.007 1 720 162 68 ALA HB H 1.4002 0.006 1 721 162 68 ALA C C 178.0262 0.011 1 722 162 68 ALA CA C 52.4502 0.047 1 723 162 68 ALA CB C 19.2402 0.105 1 724 162 68 ALA N N 124.3482 0.056 1 725 163 69 THR H H 8.1662 0.009 1 726 163 69 THR HA H 4.3282 0.007 1 727 163 69 THR HB H 4.2412 0.006 1 728 163 69 THR HG2 H 1.1832 0.005 1 729 163 69 THR C C 174.3552 0.018 1 730 163 69 THR CA C 61.6702 0.081 1 731 163 69 THR CB C 69.9712 0.138 1 732 163 69 THR CG2 C 21.5482 0.093 1 733 163 69 THR N N 113.1282 0.029 1 734 164 70 ASN H H 8.4332 0.007 1 735 164 70 ASN HA H 4.6972 0.006 1 736 164 70 ASN HB2 H 2.8312 0.010 2 737 164 70 ASN HB3 H 2.7572 0.010 2 738 164 70 ASN C C 174.9882 0.016 1 739 164 70 ASN CA C 53.4272 0.077 1 740 164 70 ASN CB C 38.9272 0.137 1 741 164 70 ASN N N 120.3192 0.055 1 742 165 71 GLU H H 8.3552 0.007 1 743 165 71 GLU HA H 4.2892 0.006 1 744 165 71 GLU HB2 H 2.0542 0.009 2 745 165 71 GLU HB3 H 1.9242 0.077 2 746 165 71 GLU HG2 H 2.2152 0.011 2 747 165 71 GLU HG3 H 2.2152 0.011 2 748 165 71 GLU C C 176.1772 0.018 1 749 165 71 GLU CA C 56.5772 0.031 1 750 165 71 GLU CB C 30.4172 0.095 1 751 165 71 GLU CG C 36.2452 0.060 1 752 165 71 GLU N N 120.8682 0.041 1 753 166 72 SER H H 8.3262 0.008 1 754 166 72 SER HA H 4.7402 0.004 1 755 166 72 SER HB2 H 3.8482 0.004 2 756 166 72 SER HB3 H 3.8062 0.001 2 757 166 72 SER C C 172.6942 0.000 1 758 166 72 SER CA C 56.1982 0.125 1 759 166 72 SER CB C 63.4072 0.127 1 760 166 72 SER N N 117.8332 0.022 1 761 167 73 PRO HA H 4.4292 0.010 1 762 167 73 PRO HB2 H 2.2532 0.008 2 763 167 73 PRO HB3 H 1.9482 0.012 2 764 167 73 PRO HG2 H 1.9972 0.004 2 765 167 73 PRO HG3 H 1.9972 0.004 2 766 167 73 PRO HD2 H 3.7622 0.004 2 767 167 73 PRO HD3 H 3.7092 0.005 2 768 167 73 PRO C C 177.2652 0.023 1 769 167 73 PRO CA C 63.4222 0.121 1 770 167 73 PRO CB C 32.0822 0.069 1 771 167 73 PRO CG C 27.2242 0.069 1 772 167 73 PRO CD C 50.6682 0.052 1 773 168 74 GLY H H 8.2582 0.007 1 774 168 74 GLY HA2 H 3.8962 0.009 2 775 168 74 GLY HA3 H 3.8962 0.009 2 776 168 74 GLY C C 173.5902 0.027 1 777 168 74 GLY CA C 45.0592 0.082 1 778 168 74 GLY N N 108.8372 0.052 1 779 169 75 ILE H H 7.9752 0.008 1 780 169 75 ILE HA H 4.0012 0.011 1 781 169 75 ILE HB H 1.6542 0.008 1 782 169 75 ILE HG12 H 1.3192 0.010 2 783 169 75 ILE HG13 H 1.0122 0.012 2 784 169 75 ILE HG2 H 0.5832 0.005 1 785 169 75 ILE HD1 H 0.7832 0.008 1 786 169 75 ILE C C 175.2752 0.016 1 787 169 75 ILE CA C 60.8782 0.103 1 788 169 75 ILE CB C 38.6252 0.071 1 789 169 75 ILE CG1 C 27.1052 0.090 1 790 169 75 ILE CG2 C 17.5252 0.039 1 791 169 75 ILE CD1 C 13.0192 0.197 1 792 169 75 ILE N N 119.6912 0.049 1 793 170 76 ASP H H 8.1412 0.005 1 794 170 76 ASP HA H 4.5522 0.007 1 795 170 76 ASP HB2 H 2.6852 0.014 2 796 170 76 ASP HB3 H 2.4792 0.020 2 797 170 76 ASP C C 176.5152 0.024 1 798 170 76 ASP CA C 53.2502 0.147 1 799 170 76 ASP CB C 40.9852 0.106 1 800 170 76 ASP N N 124.5832 0.041 1 801 171 77 TYR H H 8.0562 0.009 1 802 171 77 TYR HA H 4.1352 0.014 1 803 171 77 TYR HB2 H 2.0772 0.020 2 804 171 77 TYR HB3 H 1.9102 0.024 2 805 171 77 TYR HD1 H 6.9812 0.013 3 806 171 77 TYR HD2 H 6.9812 0.013 3 807 171 77 TYR HE1 H 6.7482 0.016 3 808 171 77 TYR HE2 H 6.7482 0.016 3 809 171 77 TYR C C 177.2142 0.018 1 810 171 77 TYR CA C 58.5772 0.081 1 811 171 77 TYR CB C 36.9112 0.064 1 812 171 77 TYR CD1 C 133.0372 0.144 3 813 171 77 TYR CD2 C 133.0372 0.144 3 814 171 77 TYR CE1 C 118.1782 0.222 3 815 171 77 TYR CE2 C 118.1782 0.222 3 816 171 77 TYR N N 122.4142 0.052 1 817 172 78 VAL H H 7.8862 0.007 1 818 172 78 VAL HA H 3.8292 0.007 1 819 172 78 VAL HB H 2.1322 0.014 1 820 172 78 VAL HG1 H 0.9022 0.017 1 821 172 78 VAL HG2 H 1.0192 0.011 1 822 172 78 VAL CA C 64.8612 0.092 1 823 172 78 VAL CB C 31.7682 0.053 1 824 172 78 VAL CG1 C 21.4982 0.042 1 825 172 78 VAL CG2 C 22.2262 0.116 1 826 172 78 VAL N N 120.3352 0.098 1 827 173 79 GLN H H 7.6212 0.010 1 828 173 79 GLN HA H 4.2002 0.013 1 829 173 79 GLN HB2 H 2.1012 0.010 2 830 173 79 GLN HB3 H 2.1012 0.010 2 831 173 79 GLN HG2 H 2.3272 0.021 2 832 173 79 GLN HG3 H 2.3272 0.021 2 833 173 79 GLN CA C 57.9392 0.098 1 834 173 79 GLN CB C 29.6892 0.073 1 835 173 79 GLN CG C 33.8032 0.073 1 836 173 79 GLN N N 118.3042 0.105 1 837 174 80 ILE H H 7.8822 0.005 1 838 174 80 ILE HA H 4.3942 0.010 1 839 174 80 ILE HB H 2.0502 0.014 1 840 174 80 ILE HG12 H 1.5432 0.017 2 841 174 80 ILE HG13 H 1.0222 0.009 2 842 174 80 ILE HG2 H 0.8812 0.010 1 843 174 80 ILE HD1 H 0.7892 0.003 1 844 174 80 ILE C C 175.6882 0.000 1 845 174 80 ILE CA C 61.9282 0.111 1 846 174 80 ILE CB C 39.3162 0.066 1 847 174 80 ILE CG1 C 26.1752 0.113 1 848 174 80 ILE CG2 C 17.9792 0.075 1 849 174 80 ILE CD1 C 14.1042 0.128 1 850 174 80 ILE N N 114.0152 0.123 1 851 175 81 GLY H H 7.8182 0.006 1 852 175 81 GLY HA2 H 3.6942 0.012 2 853 175 81 GLY HA3 H 3.2482 0.012 2 854 175 81 GLY C C 172.6152 0.017 1 855 175 81 GLY CA C 44.2822 0.105 1 856 175 81 GLY N N 112.3212 0.061 1 857 176 82 PHE H H 8.6472 0.007 1 858 176 82 PHE HA H 4.1882 0.025 1 859 176 82 PHE HB2 H 2.4202 0.019 2 860 176 82 PHE HB3 H 2.0332 0.008 2 861 176 82 PHE HD1 H 6.7282 0.009 3 862 176 82 PHE HD2 H 6.7282 0.009 3 863 176 82 PHE HE1 H 7.1122 0.011 3 864 176 82 PHE HE2 H 7.1122 0.011 3 865 176 82 PHE C C 176.9782 0.000 1 866 176 82 PHE CB C 38.8482 0.057 1 867 176 82 PHE CD1 C 132.5932 0.127 3 868 176 82 PHE CD2 C 132.5932 0.127 3 869 176 82 PHE CE1 C 131.4192 0.148 3 870 176 82 PHE CE2 C 131.4192 0.148 3 871 176 82 PHE N N 122.1882 0.091 1 872 177 83 PRO HG2 H 1.9182 0.003 2 873 177 83 PRO HG3 H 1.7202 0.002 2 874 177 83 PRO HD2 H 3.3662 0.005 2 875 177 83 PRO HD3 H 3.1712 0.035 2 876 177 83 PRO CG C 26.1712 0.065 1 877 177 83 PRO CD C 49.4552 0.117 1 878 178 84 PRO HG2 H 2.1422 0.000 2 879 178 84 PRO HG3 H 1.5002 0.001 2 880 178 84 PRO HD2 H 2.7862 0.014 2 881 178 84 PRO HD3 H 2.1292 0.016 2 882 178 84 PRO C C 174.1332 0.000 1 883 178 84 PRO CA C 61.5752 0.046 1 884 178 84 PRO CG C 30.9472 0.055 1 885 178 84 PRO CD C 48.6692 0.096 1 886 179 85 LEU H H 8.1232 0.010 1 887 179 85 LEU HA H 3.9502 0.006 1 888 179 85 LEU HB2 H 1.7652 0.000 2 889 179 85 LEU HB3 H 1.2742 0.000 2 890 179 85 LEU HG H 1.5352 0.009 1 891 179 85 LEU HD1 H 0.9242 0.006 1 892 179 85 LEU HD2 H 0.5602 0.005 1 893 179 85 LEU C C 178.3672 0.000 1 894 179 85 LEU CA C 54.0632 0.102 1 895 179 85 LEU CB C 40.9902 0.026 1 896 179 85 LEU CG C 26.7122 0.082 1 897 179 85 LEU CD1 C 24.5332 0.088 1 898 179 85 LEU CD2 C 21.8992 0.109 1 899 179 85 LEU N N 123.6092 0.113 1 900 180 86 LEU H H 8.7952 0.010 1 901 180 86 LEU HA H 3.8282 0.015 1 902 180 86 LEU HB2 H 1.1742 0.011 2 903 180 86 LEU HB3 H 0.3592 0.015 2 904 180 86 LEU HG H 1.4002 0.008 1 905 180 86 LEU HD1 H 0.5382 0.013 1 906 180 86 LEU HD2 H 0.6752 0.014 1 907 180 86 LEU CA C 58.8072 0.164 1 908 180 86 LEU CB C 40.2762 0.103 1 909 180 86 LEU CG C 27.3842 0.076 1 910 180 86 LEU CD1 C 25.8702 0.099 1 911 180 86 LEU CD2 C 23.7372 0.108 1 912 180 86 LEU N N 128.5722 0.119 1 913 181 87 SER HB2 H 3.9352 0.000 2 914 181 87 SER HB3 H 3.9352 0.000 2 915 181 87 SER C C 174.6422 0.000 1 916 181 87 SER CA C 60.9872 0.032 1 917 181 87 SER CB C 61.7412 0.000 1 918 182 88 ILE H H 6.9842 0.067 1 919 182 88 ILE HA H 4.1492 0.006 1 920 182 88 ILE HB H 2.1162 0.009 1 921 182 88 ILE HG12 H 1.8942 0.012 2 922 182 88 ILE HG13 H 1.0432 0.012 2 923 182 88 ILE HG2 H 1.3432 0.007 1 924 182 88 ILE HD1 H 1.1822 0.019 1 925 182 88 ILE C C 177.8772 0.000 1 926 182 88 ILE CA C 64.3612 0.120 1 927 182 88 ILE CB C 39.6462 0.086 1 928 182 88 ILE CG1 C 28.8372 0.141 1 929 182 88 ILE CG2 C 17.2192 0.082 1 930 182 88 ILE CD1 C 13.8512 0.778 1 931 182 88 ILE N N 119.6052 0.041 1 932 183 89 VAL H H 8.4972 0.007 1 933 183 89 VAL HA H 4.2432 0.013 1 934 183 89 VAL HB H 2.5142 0.011 1 935 183 89 VAL HG1 H 0.8412 0.007 1 936 183 89 VAL HG2 H 0.7412 0.007 1 937 183 89 VAL C C 179.8932 0.028 1 938 183 89 VAL CA C 65.0752 0.097 1 939 183 89 VAL CB C 30.9862 0.100 1 940 183 89 VAL CG1 C 22.2732 0.062 1 941 183 89 VAL CG2 C 19.9172 0.063 1 942 183 89 VAL N N 110.7972 0.059 1 943 184 90 SER H H 8.5882 0.011 1 944 184 90 SER HA H 4.1742 0.011 1 945 184 90 SER HB2 H 3.8602 0.006 2 946 184 90 SER HB3 H 3.8602 0.006 2 947 184 90 SER C C 173.9842 0.007 1 948 184 90 SER CA C 62.2532 0.119 1 949 184 90 SER CB C 63.3382 0.043 1 950 184 90 SER N N 115.5632 0.079 1 951 185 91 ARG H H 7.2382 0.011 1 952 185 91 ARG HA H 4.2432 0.000 1 953 185 91 ARG HB2 H 2.0032 0.017 2 954 185 91 ARG HB3 H 2.0032 0.017 2 955 185 91 ARG HG2 H 1.7672 0.000 2 956 185 91 ARG HG3 H 1.7672 0.000 2 957 185 91 ARG HD2 H 2.8252 0.018 2 958 185 91 ARG HD3 H 2.8252 0.018 2 959 185 91 ARG C C 176.0212 0.015 1 960 185 91 ARG CA C 56.2032 0.082 1 961 185 91 ARG CB C 31.5152 0.030 1 962 185 91 ARG CG C 28.6742 0.000 1 963 185 91 ARG N N 116.2022 0.102 1 964 186 92 MET H H 7.3492 0.009 1 965 186 92 MET HA H 4.4162 0.007 1 966 186 92 MET HB2 H 2.1272 0.011 2 967 186 92 MET HB3 H 1.8902 0.007 2 968 186 92 MET HG2 H 2.3052 0.003 2 969 186 92 MET HG3 H 2.3052 0.003 2 970 186 92 MET HE H 1.6632 0.007 1 971 186 92 MET C C 175.7342 0.013 1 972 186 92 MET CA C 55.8302 0.107 1 973 186 92 MET CB C 34.7382 0.112 1 974 186 92 MET CG C 32.2152 0.055 1 975 186 92 MET CE C 18.3622 0.051 1 976 186 92 MET N N 119.4792 0.134 1 977 187 93 ASN H H 8.7782 0.005 1 978 187 93 ASN HA H 4.7502 0.011 1 979 187 93 ASN HB2 H 3.4792 0.017 2 980 187 93 ASN HB3 H 3.1072 0.012 2 981 187 93 ASN C C 175.0222 0.000 1 982 187 93 ASN CA C 51.6252 0.080 1 983 187 93 ASN CB C 37.5332 0.191 1 984 187 93 ASN N N 123.1862 0.073 1 985 188 94 GLN H H 8.8202 0.012 1 986 188 94 GLN HA H 3.8932 0.020 1 987 188 94 GLN HB2 H 2.0772 0.038 2 988 188 94 GLN HB3 H 2.0772 0.038 2 989 188 94 GLN HG2 H 2.5322 0.008 2 990 188 94 GLN HG3 H 2.5322 0.008 2 991 188 94 GLN C C 178.7142 0.031 1 992 188 94 GLN CA C 59.0632 0.098 1 993 188 94 GLN CB C 28.3472 0.113 1 994 188 94 GLN CG C 34.7792 0.005 1 995 188 94 GLN N N 117.9292 0.082 1 996 189 95 ALA H H 8.5432 0.013 1 997 189 95 ALA HA H 4.0442 0.010 1 998 189 95 ALA HB H 1.4032 0.009 1 999 189 95 ALA C C 180.1982 0.003 1 1000 189 95 ALA CA C 55.1112 0.114 1 1001 189 95 ALA CB C 17.6592 0.103 1 1002 189 95 ALA N N 123.9622 0.101 1 1003 190 96 THR H H 8.2862 0.010 1 1004 190 96 THR HA H 3.7102 0.013 1 1005 190 96 THR HB H 4.1692 0.006 1 1006 190 96 THR HG2 H 1.0212 0.012 1 1007 190 96 THR C C 174.7502 0.000 1 1008 190 96 THR CA C 67.3932 0.156 1 1009 190 96 THR CB C 68.1052 0.115 1 1010 190 96 THR CG2 C 21.4182 0.155 1 1011 190 96 THR N N 117.2792 0.088 1 1012 191 97 VAL H H 8.6412 0.007 1 1013 191 97 VAL HA H 3.1862 0.007 1 1014 191 97 VAL HB H 2.0182 0.009 1 1015 191 97 VAL HG1 H 0.7922 0.007 1 1016 191 97 VAL HG2 H 0.8992 0.008 1 1017 191 97 VAL C C 176.8822 0.000 1 1018 191 97 VAL CA C 67.5272 0.134 1 1019 191 97 VAL CB C 32.1232 0.089 1 1020 191 97 VAL CG1 C 22.7052 0.075 1 1021 191 97 VAL CG2 C 23.7762 0.122 1 1022 191 97 VAL N N 122.2392 0.058 1 1023 192 98 THR H H 7.7452 0.009 1 1024 192 98 THR HA H 3.4592 0.012 1 1025 192 98 THR HB H 4.1162 0.014 1 1026 192 98 THR HG2 H 1.0212 0.005 1 1027 192 98 THR C C 175.6662 0.000 1 1028 192 98 THR CA C 67.5332 0.130 1 1029 192 98 THR CB C 68.2482 0.092 1 1030 192 98 THR CG2 C 21.5812 0.106 1 1031 192 98 THR N N 111.8942 0.093 1 1032 193 99 SER H H 7.8642 0.010 1 1033 193 99 SER HA H 3.7132 0.024 1 1034 193 99 SER HB2 H 4.1652 0.011 2 1035 193 99 SER HB3 H 4.1652 0.011 2 1036 193 99 SER C C 173.2262 0.000 1 1037 193 99 SER CA C 62.7462 0.137 1 1038 193 99 SER CB C 68.1622 0.166 1 1039 193 99 SER N N 118.6862 0.089 1 1040 194 100 VAL H H 8.1852 0.008 1 1041 194 100 VAL HA H 2.9002 0.005 1 1042 194 100 VAL HB H 1.3162 0.010 1 1043 194 100 VAL HG1 H 0.3752 0.006 1 1044 194 100 VAL HG2 H -0.7728 0.004 1 1045 194 100 VAL C C 177.8452 0.006 1 1046 194 100 VAL CA C 66.9582 0.077 1 1047 194 100 VAL CB C 30.1142 0.062 1 1048 194 100 VAL CG1 C 22.8572 0.071 1 1049 194 100 VAL CG2 C 20.8482 0.085 1 1050 194 100 VAL N N 120.0002 0.122 1 1051 195 101 LEU H H 7.9602 0.008 1 1052 195 101 LEU HA H 3.8212 0.015 1 1053 195 101 LEU HB2 H 1.7282 0.000 2 1054 195 101 LEU HB3 H 1.6892 0.019 2 1055 195 101 LEU HG H 1.5272 0.015 1 1056 195 101 LEU HD1 H 0.7832 0.013 1 1057 195 101 LEU HD2 H 0.7412 0.011 1 1058 195 101 LEU C C 178.9742 0.000 1 1059 195 101 LEU CA C 58.5512 0.157 1 1060 195 101 LEU CB C 41.6362 0.063 1 1061 195 101 LEU CG C 27.0242 0.000 1 1062 195 101 LEU CD1 C 24.5192 0.089 1 1063 195 101 LEU CD2 C 25.6402 0.101 1 1064 195 101 LEU N N 120.3292 0.097 1 1065 196 102 GLU H H 7.7842 0.008 1 1066 196 102 GLU HA H 4.3992 0.000 1 1067 196 102 GLU HB2 H 2.2102 0.008 2 1068 196 102 GLU HB3 H 1.9322 0.013 2 1069 196 102 GLU HG2 H 2.2172 0.014 2 1070 196 102 GLU HG3 H 2.2172 0.014 2 1071 196 102 GLU C C 178.1342 0.029 1 1072 196 102 GLU CA C 59.9922 0.059 1 1073 196 102 GLU CB C 28.1552 0.012 1 1074 196 102 GLU CG C 35.3792 0.122 1 1075 196 102 GLU N N 122.8062 0.052 1 1076 197 103 TYR H H 8.4362 0.007 1 1077 197 103 TYR HA H 4.6572 0.015 1 1078 197 103 TYR HB2 H 3.2432 0.019 2 1079 197 103 TYR HB3 H 3.0292 0.030 2 1080 197 103 TYR HD1 H 7.2382 0.000 3 1081 197 103 TYR HD2 H 7.2382 0.000 3 1082 197 103 TYR HE1 H 7.4542 0.015 3 1083 197 103 TYR HE2 H 7.4542 0.015 3 1084 197 103 TYR C C 179.8722 0.026 1 1085 197 103 TYR CA C 57.8212 0.203 1 1086 197 103 TYR CB C 36.7862 0.119 1 1087 197 103 TYR CE1 C 114.8832 0.095 3 1088 197 103 TYR CE2 C 114.8832 0.095 3 1089 197 103 TYR N N 120.4102 0.075 1 1090 198 104 LEU H H 8.9722 0.008 1 1091 198 104 LEU HA H 4.2262 0.011 1 1092 198 104 LEU HB2 H 1.7892 0.000 2 1093 198 104 LEU HB3 H 1.3012 0.004 2 1094 198 104 LEU HG H 1.8882 0.014 1 1095 198 104 LEU HD1 H 0.7452 0.007 1 1096 198 104 LEU HD2 H 0.4972 0.037 1 1097 198 104 LEU C C 179.5372 0.000 1 1098 198 104 LEU CA C 57.6332 0.069 1 1099 198 104 LEU CB C 40.8662 0.205 1 1100 198 104 LEU CG C 26.6152 0.197 1 1101 198 104 LEU CD1 C 26.0062 0.130 1 1102 198 104 LEU CD2 C 20.5532 0.069 1 1103 198 104 LEU N N 117.4342 0.100 1 1104 199 105 SER H H 8.6132 0.011 1 1105 199 105 SER HA H 4.3452 0.041 1 1106 199 105 SER HB2 H 4.0572 0.008 2 1107 199 105 SER HB3 H 4.0572 0.008 2 1108 199 105 SER C C 177.6632 0.000 1 1109 199 105 SER CA C 62.9392 0.117 1 1110 199 105 SER CB C 62.7822 0.066 1 1111 199 105 SER N N 117.1482 0.113 1 1112 200 106 ASN H H 8.9372 0.012 1 1113 200 106 ASN HA H 4.5332 0.008 1 1114 200 106 ASN HB2 H 3.3232 0.010 2 1115 200 106 ASN HB3 H 3.0182 0.011 2 1116 200 106 ASN C C 178.8042 0.000 1 1117 200 106 ASN CA C 55.6382 0.129 1 1118 200 106 ASN CB C 36.9522 0.107 1 1119 200 106 ASN N N 122.4932 0.120 1 1120 201 107 TRP H H 8.0972 0.009 1 1121 201 107 TRP HA H 4.2822 0.010 1 1122 201 107 TRP HB2 H 3.1922 0.004 2 1123 201 107 TRP HB3 H 3.1922 0.004 2 1124 201 107 TRP HE1 H 11.5112 0.000 1 1125 201 107 TRP C C 177.9742 0.000 1 1126 201 107 TRP CA C 61.5752 0.105 1 1127 201 107 TRP CB C 29.5152 0.098 1 1128 201 107 TRP N N 122.6142 0.056 1 1129 201 107 TRP NE1 N 120.1722 0.000 1 1130 202 108 PHE H H 8.7662 0.014 1 1131 202 108 PHE HA H 4.5232 0.018 1 1132 202 108 PHE HB2 H 2.4052 0.008 2 1133 202 108 PHE HB3 H 2.0482 0.002 2 1134 202 108 PHE C C 176.9842 0.000 1 1135 202 108 PHE CA C 55.4532 0.156 1 1136 202 108 PHE CB C 34.3682 0.110 1 1137 202 108 PHE N N 117.5522 0.096 1 1138 203 109 GLY H H 8.2742 0.005 1 1139 203 109 GLY HA2 H 3.9912 0.007 2 1140 203 109 GLY HA3 H 3.5082 0.015 2 1141 203 109 GLY C C 173.5372 0.049 1 1142 203 109 GLY CA C 46.9272 0.066 1 1143 203 109 GLY N N 105.5652 0.046 1 1144 204 110 GLU H H 7.0802 0.014 1 1145 204 110 GLU HA H 4.4742 0.015 1 1146 204 110 GLU HB2 H 2.0662 0.013 2 1147 204 110 GLU HB3 H 1.8002 0.010 2 1148 204 110 GLU HG2 H 2.1442 0.002 2 1149 204 110 GLU HG3 H 2.1442 0.002 2 1150 204 110 GLU C C 175.8192 0.000 1 1151 204 110 GLU CA C 55.3432 0.090 1 1152 204 110 GLU CB C 31.8022 0.068 1 1153 204 110 GLU CG C 35.9982 0.071 1 1154 204 110 GLU N N 114.6252 0.042 1 1155 205 111 ARG H H 7.3512 0.014 1 1156 205 111 ARG HA H 4.4742 0.008 1 1157 205 111 ARG HB2 H 1.2722 0.011 2 1158 205 111 ARG HB3 H 0.5812 0.007 2 1159 205 111 ARG HG2 H 0.8592 0.006 2 1160 205 111 ARG HG3 H 0.2992 0.013 2 1161 205 111 ARG HD2 H 2.5432 0.005 2 1162 205 111 ARG HD3 H 2.0112 0.008 2 1163 205 111 ARG C C 173.8252 0.000 1 1164 205 111 ARG CA C 54.2142 0.116 1 1165 205 111 ARG CB C 32.0102 0.159 1 1166 205 111 ARG CG C 26.6392 0.139 1 1167 205 111 ARG CD C 42.0352 0.096 1 1168 205 111 ARG N N 120.6452 0.113 1 1169 206 112 ASP H H 7.6352 0.005 1 1170 206 112 ASP HA H 4.8152 0.010 1 1171 206 112 ASP HB2 H 2.7212 0.008 2 1172 206 112 ASP HB3 H 2.6522 0.004 2 1173 206 112 ASP C C 175.5512 0.009 1 1174 206 112 ASP CA C 52.8862 0.085 1 1175 206 112 ASP CB C 42.3472 0.119 1 1176 206 112 ASP N N 116.7722 0.093 1 1177 207 113 PHE H H 9.0162 0.017 1 1178 207 113 PHE HA H 4.0322 0.010 1 1179 207 113 PHE HB2 H 3.2382 0.009 2 1180 207 113 PHE HB3 H 2.7742 0.027 2 1181 207 113 PHE HD1 H 6.8212 0.013 3 1182 207 113 PHE HD2 H 6.8212 0.013 3 1183 207 113 PHE HE1 H 7.5272 0.018 3 1184 207 113 PHE HE2 H 7.5272 0.018 3 1185 207 113 PHE HZ H 7.1722 0.007 1 1186 207 113 PHE C C 174.7032 0.000 1 1187 207 113 PHE CA C 60.1712 0.094 1 1188 207 113 PHE CB C 40.8922 0.139 1 1189 207 113 PHE CD1 C 131.1982 0.168 3 1190 207 113 PHE CD2 C 131.1982 0.168 3 1191 207 113 PHE CE1 C 131.2742 0.085 3 1192 207 113 PHE CE2 C 131.2742 0.085 3 1193 207 113 PHE CZ C 129.1562 0.026 1 1194 207 113 PHE N N 119.5792 0.106 1 1195 208 114 THR H H 5.7602 0.012 1 1196 208 114 THR HA H 4.8912 0.013 1 1197 208 114 THR HB H 4.6042 0.008 1 1198 208 114 THR HG2 H 1.3632 0.008 1 1199 208 114 THR C C 173.4132 0.000 1 1200 208 114 THR CA C 57.9532 0.062 1 1201 208 114 THR CB C 70.3422 0.152 1 1202 208 114 THR CG2 C 22.3842 0.106 1 1203 208 114 THR N N 116.5522 0.105 1 1204 209 115 PRO HA H 4.2512 0.009 1 1205 209 115 PRO HB2 H 2.5452 0.011 2 1206 209 115 PRO HB3 H 1.8172 0.004 2 1207 209 115 PRO HG2 H 2.1212 0.021 2 1208 209 115 PRO HG3 H 2.1212 0.021 2 1209 209 115 PRO HD2 H 3.8852 0.000 2 1210 209 115 PRO HD3 H 3.8852 0.000 2 1211 209 115 PRO C C 177.2412 0.000 1 1212 209 115 PRO CA C 65.2672 0.103 1 1213 209 115 PRO CB C 32.1542 0.061 1 1214 209 115 PRO CG C 28.1492 0.124 1 1215 209 115 PRO CD C 50.8612 0.000 1 1216 210 116 GLU H H 8.9702 0.007 1 1217 210 116 GLU HA H 3.8522 0.010 1 1218 210 116 GLU HB2 H 1.9712 0.010 2 1219 210 116 GLU HB3 H 1.8512 0.014 2 1220 210 116 GLU HG2 H 2.6532 0.011 2 1221 210 116 GLU HG3 H 2.2132 0.009 2 1222 210 116 GLU C C 179.2932 0.017 1 1223 210 116 GLU CA C 61.1742 0.072 1 1224 210 116 GLU CB C 28.3432 0.196 1 1225 210 116 GLU CG C 37.5942 0.091 1 1226 210 116 GLU N N 115.8082 0.077 1 1227 211 117 LEU H H 6.9782 0.011 1 1228 211 117 LEU HA H 3.8482 0.002 1 1229 211 117 LEU HB2 H 1.2682 0.017 2 1230 211 117 LEU HB3 H 1.2682 0.017 2 1231 211 117 LEU HG H 1.1632 0.018 1 1232 211 117 LEU HD1 H 0.9222 0.009 1 1233 211 117 LEU HD2 H 0.5992 0.025 1 1234 211 117 LEU C C 178.1092 0.000 1 1235 211 117 LEU CA C 57.5882 0.093 1 1236 211 117 LEU CB C 41.8052 0.085 1 1237 211 117 LEU CG C 27.0332 0.079 1 1238 211 117 LEU CD1 C 23.9462 0.115 1 1239 211 117 LEU CD2 C 26.9192 0.095 1 1240 211 117 LEU N N 117.9462 0.096 1 1241 212 118 GLY H H 8.0002 0.008 1 1242 212 118 GLY HA2 H 4.2832 0.009 2 1243 212 118 GLY HA3 H 3.4992 0.011 2 1244 212 118 GLY C C 174.5642 0.000 1 1245 212 118 GLY CA C 48.8682 0.119 1 1246 212 118 GLY N N 106.4032 0.063 1 1247 213 119 ARG H H 8.1652 0.007 1 1248 213 119 ARG HA H 2.8902 0.013 1 1249 213 119 ARG HB2 H 1.3042 0.012 2 1250 213 119 ARG HB3 H 1.3042 0.012 2 1251 213 119 ARG HG2 H 1.1532 0.008 2 1252 213 119 ARG HG3 H 0.8222 0.017 2 1253 213 119 ARG HD2 H 2.9952 0.010 2 1254 213 119 ARG HD3 H 2.7802 0.012 2 1255 213 119 ARG C C 179.3272 0.004 1 1256 213 119 ARG CA C 59.7722 0.119 1 1257 213 119 ARG CB C 29.4602 0.217 1 1258 213 119 ARG CG C 29.0462 0.223 1 1259 213 119 ARG CD C 44.5022 0.145 1 1260 213 119 ARG N N 118.3092 0.122 1 1261 214 120 TRP H H 7.1212 0.016 1 1262 214 120 TRP HA H 3.9582 0.015 1 1263 214 120 TRP HB2 H 3.0892 0.020 2 1264 214 120 TRP HB3 H 3.0892 0.020 2 1265 214 120 TRP HD1 H 7.1492 0.012 1 1266 214 120 TRP HE1 H 11.0672 0.017 1 1267 214 120 TRP HE3 H 7.4422 0.010 1 1268 214 120 TRP HZ2 H 7.4552 0.004 1 1269 214 120 TRP HZ3 H 6.8222 0.014 1 1270 214 120 TRP HH2 H 7.1422 0.000 1 1271 214 120 TRP C C 178.2372 0.000 1 1272 214 120 TRP CA C 62.8102 0.095 1 1273 214 120 TRP CB C 30.0512 0.086 1 1274 214 120 TRP CD1 C 126.4712 0.105 1 1275 214 120 TRP CE3 C 120.4782 0.131 1 1276 214 120 TRP CZ2 C 116.1242 0.022 1 1277 214 120 TRP CZ3 C 121.9302 0.162 1 1278 214 120 TRP N N 118.7412 0.047 1 1279 214 120 TRP NE1 N 131.5652 0.038 1 1280 215 121 LEU H H 8.8332 0.006 1 1281 215 121 LEU HA H 4.0112 0.007 1 1282 215 121 LEU HB2 H 2.2062 0.020 2 1283 215 121 LEU HB3 H 1.2232 0.015 2 1284 215 121 LEU HD1 H 0.7812 0.012 1 1285 215 121 LEU HD2 H 0.8632 0.014 1 1286 215 121 LEU C C 178.1462 0.000 1 1287 215 121 LEU CA C 58.6892 0.122 1 1288 215 121 LEU CB C 42.0802 0.104 1 1289 215 121 LEU CD1 C 26.5102 0.133 1 1290 215 121 LEU CD2 C 23.0462 0.142 1 1291 215 121 LEU N N 117.9522 0.090 1 1292 216 122 TYR H H 8.6812 0.009 1 1293 216 122 TYR HA H 3.8022 0.016 1 1294 216 122 TYR HB2 H 3.1972 0.013 2 1295 216 122 TYR HB3 H 3.0462 0.015 2 1296 216 122 TYR HD1 H 6.8362 0.011 3 1297 216 122 TYR HD2 H 6.8362 0.011 3 1298 216 122 TYR HE1 H 6.5152 0.017 3 1299 216 122 TYR HE2 H 6.5152 0.017 3 1300 216 122 TYR C C 176.1292 0.000 1 1301 216 122 TYR CA C 62.6162 0.101 1 1302 216 122 TYR CB C 40.4572 0.128 1 1303 216 122 TYR CD1 C 133.1602 0.108 3 1304 216 122 TYR CD2 C 133.1602 0.108 3 1305 216 122 TYR CE1 C 118.2862 0.046 3 1306 216 122 TYR CE2 C 118.2862 0.046 3 1307 216 122 TYR N N 117.9892 0.083 1 1308 217 123 ALA H H 8.1832 0.009 1 1309 217 123 ALA HA H 3.9032 0.011 1 1310 217 123 ALA HB H 1.3272 0.009 1 1311 217 123 ALA C C 179.0652 0.051 1 1312 217 123 ALA CA C 55.2652 0.096 1 1313 217 123 ALA CB C 20.3032 0.082 1 1314 217 123 ALA N N 119.7012 0.113 1 1315 218 124 LEU H H 8.6172 0.014 1 1316 218 124 LEU HA H 4.0182 0.011 1 1317 218 124 LEU HB2 H 2.0612 0.014 2 1318 218 124 LEU HB3 H 2.0612 0.014 2 1319 218 124 LEU HG H 1.2622 0.002 1 1320 218 124 LEU HD1 H 0.7762 0.010 1 1321 218 124 LEU HD2 H 0.8492 0.008 1 1322 218 124 LEU C C 179.7272 0.000 1 1323 218 124 LEU CA C 58.4552 0.162 1 1324 218 124 LEU CB C 41.0902 0.166 1 1325 218 124 LEU CG C 25.7592 0.080 1 1326 218 124 LEU CD1 C 25.9982 0.150 1 1327 218 124 LEU CD2 C 26.9142 0.062 1 1328 218 124 LEU N N 116.5712 0.076 1 1329 219 125 LEU H H 8.3422 0.007 1 1330 219 125 LEU HA H 4.0332 0.011 1 1331 219 125 LEU HB2 H 2.2272 0.008 2 1332 219 125 LEU HB3 H 2.2272 0.008 2 1333 219 125 LEU HG H 2.0542 0.006 1 1334 219 125 LEU HD1 H 0.7442 0.008 1 1335 219 125 LEU HD2 H 0.5762 0.006 1 1336 219 125 LEU C C 179.9572 0.000 1 1337 219 125 LEU CA C 58.2892 0.059 1 1338 219 125 LEU CB C 41.1982 0.164 1 1339 219 125 LEU CG C 26.9192 0.111 1 1340 219 125 LEU CD1 C 25.8022 0.069 1 1341 219 125 LEU CD2 C 22.7452 0.085 1 1342 219 125 LEU N N 117.7672 0.114 1 1343 220 126 ALA H H 8.5482 0.007 1 1344 220 126 ALA HA H 3.6342 0.010 1 1345 220 126 ALA HB H 1.2822 0.009 1 1346 220 126 ALA C C 177.2572 0.028 1 1347 220 126 ALA CA C 54.6292 0.084 1 1348 220 126 ALA CB C 17.5262 0.057 1 1349 220 126 ALA N N 120.1572 0.067 1 1350 221 127 CYS H H 7.3452 0.009 1 1351 221 127 CYS HA H 4.2152 0.007 1 1352 221 127 CYS HB2 H 3.0102 0.010 2 1353 221 127 CYS HB3 H 3.0102 0.010 2 1354 221 127 CYS C C 175.4432 0.023 1 1355 221 127 CYS CA C 60.7302 0.113 1 1356 221 127 CYS CB C 29.1762 0.126 1 1357 221 127 CYS N N 112.0952 0.085 1 1358 222 128 LEU H H 7.3932 0.011 1 1359 222 128 LEU HA H 4.4432 0.008 1 1360 222 128 LEU HB2 H 1.7812 0.016 2 1361 222 128 LEU HB3 H 1.6862 0.006 2 1362 222 128 LEU HG H 1.7032 0.007 1 1363 222 128 LEU HD1 H 0.6792 0.011 1 1364 222 128 LEU HD2 H 0.5332 0.006 1 1365 222 128 LEU C C 176.7002 0.012 1 1366 222 128 LEU CA C 55.5412 0.125 1 1367 222 128 LEU CB C 43.1272 0.075 1 1368 222 128 LEU CG C 25.9812 0.098 1 1369 222 128 LEU CD1 C 24.2692 0.089 1 1370 222 128 LEU CD2 C 25.1292 0.104 1 1371 222 128 LEU N N 123.8372 0.058 1 1372 223 129 GLU H H 8.8472 0.008 1 1373 223 129 GLU HA H 4.2872 0.018 1 1374 223 129 GLU HB2 H 1.9482 0.027 2 1375 223 129 GLU HB3 H 1.7662 0.005 2 1376 223 129 GLU HG2 H 2.3392 0.016 2 1377 223 129 GLU HG3 H 2.3392 0.016 2 1378 223 129 GLU C C 175.0482 0.016 1 1379 223 129 GLU CA C 56.5992 0.037 1 1380 223 129 GLU CB C 30.8682 0.132 1 1381 223 129 GLU CG C 36.5602 0.127 1 1382 223 129 GLU N N 127.1562 0.049 1 1383 224 130 LYS H H 8.3492 0.016 1 1384 224 130 LYS HA H 4.4422 0.009 1 1385 224 130 LYS HB2 H 1.8532 0.000 2 1386 224 130 LYS HB3 H 1.6432 0.000 2 1387 224 130 LYS HG2 H 1.4622 0.009 2 1388 224 130 LYS HG3 H 1.4622 0.009 2 1389 224 130 LYS HE2 H 2.7852 0.000 2 1390 224 130 LYS HE3 H 2.7852 0.000 2 1391 224 130 LYS C C 175.1512 0.000 1 1392 224 130 LYS CA C 54.2112 0.087 1 1393 224 130 LYS CB C 33.6332 0.046 1 1394 224 130 LYS CG C 25.4722 0.361 1 1395 224 130 LYS N N 119.2842 0.091 1 1396 225 131 PRO HA H 4.5122 0.007 1 1397 225 131 PRO HB2 H 2.4152 0.007 2 1398 225 131 PRO HB3 H 2.0342 0.012 2 1399 225 131 PRO HG2 H 1.9362 0.009 2 1400 225 131 PRO HG3 H 1.9362 0.009 2 1401 225 131 PRO HD2 H 3.5382 0.000 2 1402 225 131 PRO HD3 H 3.5382 0.000 2 1403 225 131 PRO C C 175.7132 0.000 1 1404 225 131 PRO CA C 61.8202 0.065 1 1405 225 131 PRO CB C 34.3132 0.043 1 1406 225 131 PRO CG C 25.0282 0.060 1 1407 225 131 PRO CD C 50.6702 0.000 1 1408 226 132 LEU H H 8.7162 0.006 1 1409 226 132 LEU HA H 4.3652 0.013 1 1410 226 132 LEU HB2 H 1.5712 0.025 2 1411 226 132 LEU HB3 H 1.5712 0.025 2 1412 226 132 LEU HG H 1.8622 0.008 1 1413 226 132 LEU HD1 H 0.9062 0.006 1 1414 226 132 LEU HD2 H 0.8132 0.005 1 1415 226 132 LEU C C 178.5582 0.020 1 1416 226 132 LEU CA C 55.0792 0.089 1 1417 226 132 LEU CB C 42.5832 0.140 1 1418 226 132 LEU CG C 27.7812 0.020 1 1419 226 132 LEU CD1 C 26.3292 0.052 1 1420 226 132 LEU CD2 C 23.9862 0.066 1 1421 226 132 LEU N N 122.6472 0.075 1 1422 227 133 LEU H H 9.0302 0.013 1 1423 227 133 LEU HA H 4.5632 0.012 1 1424 227 133 LEU HB2 H 1.8372 0.011 2 1425 227 133 LEU HB3 H 1.6502 0.012 2 1426 227 133 LEU HG H 1.9372 0.006 1 1427 227 133 LEU HD1 H 0.9812 0.014 1 1428 227 133 LEU HD2 H 1.0022 0.009 1 1429 227 133 LEU C C 176.4062 0.000 1 1430 227 133 LEU CA C 53.8122 0.095 1 1431 227 133 LEU CB C 40.2022 0.121 1 1432 227 133 LEU CG C 27.6322 0.051 1 1433 227 133 LEU CD1 C 25.1172 0.069 1 1434 227 133 LEU CD2 C 22.7062 0.088 1 1435 227 133 LEU N N 125.5332 0.040 1 1436 228 134 PRO HA H 4.2952 0.008 1 1437 228 134 PRO HB2 H 2.4012 0.005 2 1438 228 134 PRO HB3 H 1.9342 0.039 2 1439 228 134 PRO HG2 H 1.9662 0.011 2 1440 228 134 PRO HG3 H 1.9662 0.011 2 1441 228 134 PRO HD2 H 3.9012 0.018 2 1442 228 134 PRO HD3 H 3.8412 0.019 2 1443 228 134 PRO C C 179.4492 0.004 1 1444 228 134 PRO CA C 66.3502 0.141 1 1445 228 134 PRO CB C 31.9572 0.163 1 1446 228 134 PRO CG C 27.7272 0.000 1 1447 228 134 PRO CD C 50.1962 0.161 1 1448 229 135 GLU H H 9.5762 0.009 1 1449 229 135 GLU HA H 4.1212 0.011 1 1450 229 135 GLU HB2 H 2.0042 0.002 2 1451 229 135 GLU HB3 H 1.9492 0.008 2 1452 229 135 GLU HG2 H 2.3692 0.005 2 1453 229 135 GLU HG3 H 2.2872 0.014 2 1454 229 135 GLU C C 178.7712 0.015 1 1455 229 135 GLU CA C 59.8862 0.099 1 1456 229 135 GLU CB C 28.5162 0.107 1 1457 229 135 GLU CG C 36.5802 0.073 1 1458 229 135 GLU N N 116.8972 0.047 1 1459 230 136 ALA H H 7.3632 0.007 1 1460 230 136 ALA HA H 4.0632 0.012 1 1461 230 136 ALA HB H 1.5482 0.011 1 1462 230 136 ALA C C 178.4642 0.034 1 1463 230 136 ALA CA C 54.7862 0.114 1 1464 230 136 ALA CB C 19.2942 0.090 1 1465 230 136 ALA N N 121.4902 0.070 1 1466 231 137 HIS H H 8.1602 0.008 1 1467 231 137 HIS HA H 4.0032 0.016 1 1468 231 137 HIS HB2 H 3.3322 0.013 2 1469 231 137 HIS HB3 H 3.0712 0.016 2 1470 231 137 HIS HD2 H 6.8932 0.010 1 1471 231 137 HIS HE1 H 7.8752 0.002 1 1472 231 137 HIS C C 176.5482 0.013 1 1473 231 137 HIS CA C 60.0352 0.186 1 1474 231 137 HIS CB C 30.6362 0.132 1 1475 231 137 HIS CD2 C 118.4872 0.180 1 1476 231 137 HIS CE1 C 138.5532 0.039 1 1477 231 137 HIS N N 118.0352 0.071 1 1478 232 138 SER H H 7.9522 0.009 1 1479 232 138 SER HA H 4.0552 0.008 1 1480 232 138 SER HB2 H 3.9532 0.011 2 1481 232 138 SER HB3 H 3.9532 0.011 2 1482 232 138 SER C C 177.6042 0.000 1 1483 232 138 SER CA C 61.5622 0.142 1 1484 232 138 SER CB C 62.6592 0.096 1 1485 232 138 SER N N 111.4302 0.069 1 1486 233 139 LEU H H 7.6332 0.007 1 1487 233 139 LEU HA H 4.1242 0.018 1 1488 233 139 LEU HB2 H 1.9072 0.015 2 1489 233 139 LEU HB3 H 1.3842 0.010 2 1490 233 139 LEU HG H 1.7352 0.009 1 1491 233 139 LEU HD1 H 0.8182 0.009 1 1492 233 139 LEU HD2 H 0.8392 0.015 1 1493 233 139 LEU C C 179.9542 0.006 1 1494 233 139 LEU CA C 57.8822 0.127 1 1495 233 139 LEU CB C 42.6902 0.109 1 1496 233 139 LEU CG C 26.8522 0.115 1 1497 233 139 LEU CD1 C 25.8572 0.078 1 1498 233 139 LEU CD2 C 24.3232 0.081 1 1499 233 139 LEU N N 121.4872 0.100 1 1500 234 140 ILE H H 8.4632 0.013 1 1501 234 140 ILE HA H 4.0222 0.010 1 1502 234 140 ILE HB H 1.8812 0.009 1 1503 234 140 ILE HG12 H 1.7082 0.010 2 1504 234 140 ILE HG13 H 1.7082 0.010 2 1505 234 140 ILE HG2 H 0.6712 0.006 1 1506 234 140 ILE HD1 H 0.6082 0.011 1 1507 234 140 ILE C C 177.6282 0.000 1 1508 234 140 ILE CA C 65.8372 0.109 1 1509 234 140 ILE CB C 36.7692 0.162 1 1510 234 140 ILE CG1 C 25.9332 0.344 1 1511 234 140 ILE CG2 C 17.6712 0.086 1 1512 234 140 ILE CD1 C 15.7292 0.090 1 1513 234 140 ILE N N 113.7302 0.082 1 1514 235 141 ARG H H 7.3392 0.011 1 1515 235 141 ARG HA H 3.8122 0.006 1 1516 235 141 ARG C C 178.2362 0.000 1 1517 235 141 ARG CA C 60.3582 0.111 1 1518 235 141 ARG N N 121.9942 0.145 1 1519 236 142 GLN H H 7.8332 0.008 1 1520 236 142 GLN HA H 4.0352 0.014 1 1521 236 142 GLN HB2 H 2.2262 0.010 2 1522 236 142 GLN HB3 H 2.2262 0.010 2 1523 236 142 GLN HG2 H 2.4342 0.014 2 1524 236 142 GLN HG3 H 2.4342 0.014 2 1525 236 142 GLN C C 178.7592 0.000 1 1526 236 142 GLN CA C 58.8022 0.095 1 1527 236 142 GLN CB C 28.1192 0.108 1 1528 236 142 GLN CG C 33.6992 0.130 1 1529 236 142 GLN N N 119.3912 0.069 1 1530 237 143 LEU H H 8.3682 0.010 1 1531 237 143 LEU HA H 4.3472 0.012 1 1532 237 143 LEU HB2 H 1.9622 0.012 2 1533 237 143 LEU HB3 H 1.8412 0.010 2 1534 237 143 LEU HG H 1.7562 0.019 1 1535 237 143 LEU HD1 H 1.1642 0.005 1 1536 237 143 LEU HD2 H 1.0302 0.008 1 1537 237 143 LEU C C 179.0322 0.000 1 1538 237 143 LEU CA C 58.0302 0.096 1 1539 237 143 LEU CB C 42.0652 0.098 1 1540 237 143 LEU CG C 27.5632 0.071 1 1541 237 143 LEU CD1 C 24.8012 0.056 1 1542 237 143 LEU CD2 C 25.5162 0.128 1 1543 237 143 LEU N N 121.1782 0.093 1 1544 238 144 ALA H H 8.1452 0.007 1 1545 238 144 ALA HA H 3.9512 0.007 1 1546 238 144 ALA HB H 1.5582 0.009 1 1547 238 144 ALA C C 179.5202 0.023 1 1548 238 144 ALA CA C 55.8942 0.078 1 1549 238 144 ALA CB C 18.1622 0.108 1 1550 238 144 ALA N N 121.7542 0.081 1 1551 239 145 ARG H H 8.1372 0.007 1 1552 239 145 ARG HA H 4.0102 0.005 1 1553 239 145 ARG HB2 H 1.9202 0.007 2 1554 239 145 ARG HB3 H 1.9202 0.007 2 1555 239 145 ARG HG2 H 1.8372 0.002 2 1556 239 145 ARG HG3 H 1.5922 0.007 2 1557 239 145 ARG HD2 H 3.1862 0.006 2 1558 239 145 ARG HD3 H 3.1862 0.006 2 1559 239 145 ARG C C 179.0552 0.004 1 1560 239 145 ARG CA C 59.8832 0.137 1 1561 239 145 ARG CB C 29.5462 0.081 1 1562 239 145 ARG CG C 27.9202 0.176 1 1563 239 145 ARG CD C 43.1742 0.076 1 1564 239 145 ARG N N 118.1202 0.086 1 1565 240 146 ARG H H 8.3792 0.009 1 1566 240 146 ARG C C 178.4912 0.025 1 1567 240 146 ARG CA C 57.8082 0.145 1 1568 240 146 ARG N N 121.3722 0.050 1 1569 241 147 CYS H H 8.5652 0.008 1 1570 241 147 CYS HA H 4.1782 0.011 1 1571 241 147 CYS HB2 H 3.4092 0.014 2 1572 241 147 CYS HB3 H 2.5502 0.010 2 1573 241 147 CYS C C 176.5512 0.019 1 1574 241 147 CYS CA C 64.8452 0.117 1 1575 241 147 CYS CB C 27.3642 0.161 1 1576 241 147 CYS N N 116.1842 0.049 1 1577 242 148 SER H H 8.1152 0.008 1 1578 242 148 SER HA H 3.9862 0.025 1 1579 242 148 SER HB2 H 4.0172 0.006 2 1580 242 148 SER HB3 H 4.0172 0.006 2 1581 242 148 SER CA C 62.0002 0.159 1 1582 242 148 SER CB C 62.7692 0.199 1 1583 242 148 SER N N 114.6972 0.089 1 1584 243 149 GLU H H 8.0432 0.009 1 1585 243 149 GLU HA H 4.0232 0.010 1 1586 243 149 GLU HB2 H 2.1422 0.024 2 1587 243 149 GLU HB3 H 2.1422 0.024 2 1588 243 149 GLU HG2 H 2.4042 0.017 2 1589 243 149 GLU HG3 H 2.1952 0.014 2 1590 243 149 GLU C C 179.4842 0.000 1 1591 243 149 GLU CA C 59.3942 0.112 1 1592 243 149 GLU CB C 30.0092 0.150 1 1593 243 149 GLU CG C 36.3862 0.096 1 1594 243 149 GLU N N 122.3802 0.054 1 1595 244 150 VAL H H 8.3132 0.014 1 1596 244 150 VAL HA H 3.7232 0.009 1 1597 244 150 VAL HB H 2.1842 0.016 1 1598 244 150 VAL HG1 H 1.1112 0.008 2 1599 244 150 VAL HG2 H 1.1112 0.008 2 1600 244 150 VAL C C 178.3042 0.000 1 1601 244 150 VAL CA C 65.9672 0.126 1 1602 244 150 VAL CB C 31.6012 0.110 1 1603 244 150 VAL CG1 C 22.5052 0.105 2 1604 244 150 VAL CG2 C 22.5052 0.105 2 1605 244 150 VAL N N 118.3362 0.077 1 1606 245 151 ARG H H 8.1152 0.007 1 1607 245 151 ARG HA H 3.7282 0.011 1 1608 245 151 ARG HB2 H 2.1422 0.011 2 1609 245 151 ARG HB3 H 1.7402 0.010 2 1610 245 151 ARG HG2 H 1.5472 0.000 2 1611 245 151 ARG HG3 H 1.5472 0.000 2 1612 245 151 ARG HD2 H 3.0192 0.116 2 1613 245 151 ARG C C 177.2552 0.012 1 1614 245 151 ARG CA C 59.5862 0.104 1 1615 245 151 ARG CB C 30.7942 0.173 1 1616 245 151 ARG CG C 26.5342 0.000 1 1617 245 151 ARG N N 120.2122 0.041 1 1618 246 152 LEU H H 7.2822 0.010 1 1619 246 152 LEU HA H 4.1892 0.007 1 1620 246 152 LEU HB2 H 1.8852 0.008 2 1621 246 152 LEU HB3 H 1.6402 0.009 2 1622 246 152 LEU HG H 1.8802 0.004 1 1623 246 152 LEU HD1 H 0.9512 0.009 1 1624 246 152 LEU HD2 H 0.9192 0.006 1 1625 246 152 LEU C C 178.2792 0.017 1 1626 246 152 LEU CA C 56.7642 0.112 1 1627 246 152 LEU CB C 42.3302 0.060 1 1628 246 152 LEU CG C 26.7852 0.107 1 1629 246 152 LEU CD1 C 25.0852 0.084 1 1630 246 152 LEU CD2 C 23.5012 0.136 1 1631 246 152 LEU N N 116.3832 0.070 1 1632 247 153 LEU H H 7.5482 0.008 1 1633 247 153 LEU HA H 4.3392 0.007 1 1634 247 153 LEU HB2 H 1.9612 0.009 2 1635 247 153 LEU HB3 H 1.6822 0.018 2 1636 247 153 LEU HG H 1.8352 0.016 1 1637 247 153 LEU HD1 H 0.9382 0.008 1 1638 247 153 LEU HD2 H 0.8622 0.017 1 1639 247 153 LEU C C 177.9302 0.011 1 1640 247 153 LEU CA C 55.0242 0.039 1 1641 247 153 LEU CB C 42.2542 0.104 1 1642 247 153 LEU CG C 26.4862 0.088 1 1643 247 153 LEU CD1 C 25.3282 0.043 1 1644 247 153 LEU CD2 C 22.4942 0.098 1 1645 247 153 LEU N N 117.4332 0.065 1 1646 248 154 VAL H H 7.3262 0.009 1 1647 248 154 VAL HA H 4.0072 0.005 1 1648 248 154 VAL HB H 2.2242 0.004 1 1649 248 154 VAL HG1 H 0.9682 0.014 1 1650 248 154 VAL HG2 H 0.9112 0.007 1 1651 248 154 VAL C C 176.0932 0.001 1 1652 248 154 VAL CA C 62.7532 0.076 1 1653 248 154 VAL CB C 32.1422 0.077 1 1654 248 154 VAL CG1 C 22.0572 0.071 1 1655 248 154 VAL CG2 C 20.3912 0.061 1 1656 248 154 VAL N N 118.0092 0.062 1 1657 249 155 ASP H H 8.6532 0.008 1 1658 249 155 ASP HA H 4.6392 0.009 1 1659 249 155 ASP HB2 H 2.7302 0.015 2 1660 249 155 ASP HB3 H 2.7302 0.015 2 1661 249 155 ASP C C 176.1712 0.024 1 1662 249 155 ASP CA C 55.0312 0.123 1 1663 249 155 ASP CB C 42.0892 0.110 1 1664 249 155 ASP N N 123.8892 0.050 1 1665 250 156 SER H H 7.7592 0.010 1 1666 250 156 SER HA H 4.5922 0.005 1 1667 250 156 SER HB2 H 3.9642 0.005 2 1668 250 156 SER HB3 H 3.8042 0.007 2 1669 250 156 SER C C 174.6732 0.000 1 1670 250 156 SER CA C 57.6262 0.094 1 1671 250 156 SER CB C 64.5362 0.138 1 1672 250 156 SER N N 113.5092 0.100 1 1673 251 157 LYS H H 8.6422 0.008 1 1674 251 157 LYS HA H 4.0652 0.011 1 1675 251 157 LYS HB2 H 1.8062 0.011 2 1676 251 157 LYS HB3 H 1.8062 0.011 2 1677 251 157 LYS HG2 H 1.3952 0.009 2 1678 251 157 LYS HG3 H 1.3952 0.009 2 1679 251 157 LYS HD2 H 1.6192 0.010 2 1680 251 157 LYS HD3 H 1.6192 0.010 2 1681 251 157 LYS HE2 H 2.9702 0.000 2 1682 251 157 LYS HE3 H 2.9702 0.000 2 1683 251 157 LYS C C 175.8372 0.021 1 1684 251 157 LYS CA C 57.4902 0.092 1 1685 251 157 LYS CB C 32.1002 0.145 1 1686 251 157 LYS CG C 24.5872 0.140 1 1687 251 157 LYS CD C 29.1102 0.062 1 1688 251 157 LYS CE C 42.0132 0.000 1 1689 251 157 LYS N N 123.0892 0.048 1 1690 252 158 ASP H H 7.9762 0.007 1 1691 252 158 ASP HA H 4.6242 0.006 1 1692 252 158 ASP HB2 H 2.8042 0.008 2 1693 252 158 ASP HB3 H 2.5302 0.008 2 1694 252 158 ASP C C 175.4682 0.034 1 1695 252 158 ASP CA C 54.1102 0.086 1 1696 252 158 ASP CB C 41.0982 0.109 1 1697 252 158 ASP N N 117.4312 0.066 1 1698 253 159 ASP H H 7.4582 0.014 1 1699 253 159 ASP HA H 4.4522 0.005 1 1700 253 159 ASP HB2 H 2.7812 0.013 2 1701 253 159 ASP HB3 H 2.7812 0.013 2 1702 253 159 ASP CA C 55.1202 0.136 1 1703 253 159 ASP CB C 43.6012 0.109 1 1704 253 159 ASP N N 122.2472 0.055 1 1705 254 160 GLU H H 7.9012 0.007 1 1706 254 160 GLU HG2 H 2.4172 0.007 2 1707 254 160 GLU HG3 H 2.4172 0.007 2 1708 254 160 GLU CA C 58.6282 0.001 1 1709 254 160 GLU CB C 29.6952 0.000 1 1710 254 160 GLU CG C 36.4722 0.009 1 1711 254 160 GLU N N 126.0312 0.004 1 1712 255 161 ARG H H 9.3132 0.012 1 1713 255 161 ARG HA H 4.1872 0.009 1 1714 255 161 ARG C C 177.3342 0.000 1 1715 255 161 ARG CA C 58.5402 0.019 1 1716 255 161 ARG N N 119.1132 0.085 1 1717 256 162 VAL H H 7.7632 0.007 1 1718 256 162 VAL HA H 3.3252 0.013 1 1719 256 162 VAL HB H 2.3092 0.008 1 1720 256 162 VAL HG1 H 1.0502 0.010 1 1721 256 162 VAL HG2 H 0.7652 0.004 1 1722 256 162 VAL CA C 69.4972 0.098 1 1723 256 162 VAL CB C 29.5012 0.048 1 1724 256 162 VAL CG1 C 25.3762 0.080 1 1725 256 162 VAL CG2 C 21.6302 0.052 1 1726 256 162 VAL N N 116.5952 0.096 1 1727 257 163 PRO HA H 3.5782 0.014 1 1728 257 163 PRO HB2 H 2.2382 0.019 2 1729 257 163 PRO HB3 H 1.8922 0.014 2 1730 257 163 PRO HG2 H 2.0682 0.007 2 1731 257 163 PRO HG3 H 1.7362 0.010 2 1732 257 163 PRO HD2 H 3.5602 0.023 2 1733 257 163 PRO HD3 H 3.5602 0.023 2 1734 257 163 PRO C C 177.7042 0.024 1 1735 257 163 PRO CA C 66.1712 0.135 1 1736 257 163 PRO CB C 31.6692 0.133 1 1737 257 163 PRO CG C 28.4132 0.176 1 1738 257 163 PRO CD C 49.2102 0.215 1 1739 258 164 ALA H H 6.6312 0.017 1 1740 258 164 ALA HA H 3.9502 0.017 1 1741 258 164 ALA HB H 1.5802 0.008 1 1742 258 164 ALA C C 179.0462 0.022 1 1743 258 164 ALA CA C 55.1222 0.193 1 1744 258 164 ALA CB C 21.0152 0.066 1 1745 258 164 ALA N N 117.2522 0.064 1 1746 259 165 LEU H H 7.8172 0.012 1 1747 259 165 LEU HA H 3.7592 0.019 1 1748 259 165 LEU HB2 H 1.7062 0.010 2 1749 259 165 LEU HB3 H 1.0682 0.023 2 1750 259 165 LEU HG H 1.4382 0.002 1 1751 259 165 LEU HD1 H 0.6332 0.008 1 1752 259 165 LEU HD2 H 0.5812 0.008 1 1753 259 165 LEU C C 178.6762 0.000 1 1754 259 165 LEU CA C 58.0272 0.109 1 1755 259 165 LEU CB C 41.2562 0.074 1 1756 259 165 LEU CG C 26.1092 0.267 1 1757 259 165 LEU CD1 C 25.7082 0.138 1 1758 259 165 LEU CD2 C 22.3252 0.065 1 1759 259 165 LEU N N 117.7412 0.068 1 1760 260 166 ASN H H 8.4592 0.009 1 1761 260 166 ASN HA H 4.1822 0.011 1 1762 260 166 ASN HB2 H 2.8092 0.019 2 1763 260 166 ASN HB3 H 2.8092 0.019 2 1764 260 166 ASN C C 178.8722 0.002 1 1765 260 166 ASN CA C 55.7502 0.076 1 1766 260 166 ASN CB C 37.6152 0.274 1 1767 260 166 ASN N N 116.0852 0.113 1 1768 261 167 LEU H H 8.4982 0.017 1 1769 261 167 LEU HA H 4.1632 0.003 1 1770 261 167 LEU HD1 H 0.7622 0.000 1 1771 261 167 LEU HD2 H 0.9902 0.007 1 1772 261 167 LEU C C 176.0742 0.000 1 1773 261 167 LEU CA C 54.4222 0.031 1 1774 261 167 LEU CB C 41.0842 0.000 1 1775 261 167 LEU CD1 C 25.8212 0.000 1 1776 261 167 LEU CD2 C 22.2232 0.046 1 1777 261 167 LEU N N 122.5472 0.149 1 1778 262 168 LEU H H 8.2952 0.007 1 1779 262 168 LEU HA H 3.9132 0.007 1 1780 262 168 LEU HB2 H 2.3202 0.018 2 1781 262 168 LEU HB3 H 1.2722 0.014 2 1782 262 168 LEU HG H 1.1452 0.014 1 1783 262 168 LEU HD1 H 0.8462 0.003 1 1784 262 168 LEU HD2 H 0.8592 0.005 1 1785 262 168 LEU C C 178.9472 0.000 1 1786 262 168 LEU CA C 58.9942 0.087 1 1787 262 168 LEU CB C 42.0382 0.124 1 1788 262 168 LEU CG C 27.1322 0.146 1 1789 262 168 LEU CD1 C 26.9672 0.060 1 1790 262 168 LEU CD2 C 23.2352 0.037 1 1791 262 168 LEU N N 118.9242 0.173 1 1792 263 169 ILE H H 8.1372 0.008 1 1793 263 169 ILE HA H 3.4292 0.010 1 1794 263 169 ILE HB H 1.7512 0.010 1 1795 263 169 ILE HG12 H 1.8982 0.007 2 1796 263 169 ILE HG13 H 0.9672 0.014 2 1797 263 169 ILE HG2 H 0.9492 0.009 1 1798 263 169 ILE HD1 H 0.7452 0.011 1 1799 263 169 ILE C C 178.4962 0.000 1 1800 263 169 ILE CA C 66.9812 0.112 1 1801 263 169 ILE CB C 39.1302 0.161 1 1802 263 169 ILE CG1 C 30.7262 0.088 1 1803 263 169 ILE CG2 C 17.1952 0.098 1 1804 263 169 ILE CD1 C 13.0342 0.073 1 1805 263 169 ILE N N 117.7762 0.077 1 1806 264 170 CYS H H 8.1422 0.010 1 1807 264 170 CYS HA H 4.3952 0.013 1 1808 264 170 CYS HB2 H 3.4282 0.013 2 1809 264 170 CYS HB3 H 3.1932 0.008 2 1810 264 170 CYS C C 176.1242 0.024 1 1811 264 170 CYS CA C 61.5712 0.079 1 1812 264 170 CYS CB C 25.9552 0.158 1 1813 264 170 CYS N N 121.2782 0.184 1 1814 265 171 LEU H H 8.8362 0.016 1 1815 265 171 LEU HA H 3.9632 0.018 1 1816 265 171 LEU HB2 H 1.7952 0.015 2 1817 265 171 LEU HB3 H 0.8432 0.023 2 1818 265 171 LEU HG H 1.9662 0.009 1 1819 265 171 LEU HD1 H 0.0272 0.009 1 1820 265 171 LEU HD2 H 0.2292 0.008 1 1821 265 171 LEU C C 180.2742 0.041 1 1822 265 171 LEU CA C 58.4272 0.078 1 1823 265 171 LEU CB C 40.7852 0.112 1 1824 265 171 LEU CG C 25.1422 0.096 1 1825 265 171 LEU CD1 C 24.2232 0.087 1 1826 265 171 LEU CD2 C 19.9602 0.093 1 1827 265 171 LEU N N 118.5062 0.122 1 1828 266 172 VAL H H 8.3072 0.011 1 1829 266 172 VAL HA H 3.8132 0.011 1 1830 266 172 VAL HB H 2.1332 0.015 1 1831 266 172 VAL HG1 H 0.8272 0.008 1 1832 266 172 VAL HG2 H 1.1492 0.013 1 1833 266 172 VAL CA C 68.2052 0.101 1 1834 266 172 VAL CB C 32.2562 0.101 1 1835 266 172 VAL CG1 C 20.6462 0.083 1 1836 266 172 VAL CG2 C 22.5882 0.072 1 1837 266 172 VAL N N 118.3512 0.251 1 1838 267 173 SER H H 8.5262 0.011 1 1839 267 173 SER HA H 4.0512 0.012 1 1840 267 173 SER HB2 H 3.6272 0.023 2 1841 267 173 SER HB3 H 3.6272 0.023 2 1842 267 173 SER C C 175.5892 0.000 1 1843 267 173 SER CA C 60.6182 0.099 1 1844 267 173 SER CB C 63.7782 0.158 1 1845 267 173 SER N N 112.3602 0.097 1 1846 268 174 ARG H H 8.7332 0.010 1 1847 268 174 ARG HA H 4.5802 0.017 1 1848 268 174 ARG HB2 H 1.9812 0.000 2 1849 268 174 ARG HB3 H 1.9812 0.000 2 1850 268 174 ARG HG2 H 1.8672 0.006 2 1851 268 174 ARG HG3 H 1.8672 0.006 2 1852 268 174 ARG HD2 H 3.1252 0.049 2 1853 268 174 ARG HD3 H 3.1252 0.049 2 1854 268 174 ARG C C 177.6812 0.021 1 1855 268 174 ARG CA C 56.4552 0.083 1 1856 268 174 ARG CB C 31.0502 0.153 1 1857 268 174 ARG CG C 27.8812 0.158 1 1858 268 174 ARG CD C 43.0822 0.060 1 1859 268 174 ARG N N 116.8672 0.141 1 1860 269 175 TYR H H 7.8232 0.012 1 1861 269 175 TYR HA H 4.2972 0.018 1 1862 269 175 TYR HB2 H 2.7632 0.008 2 1863 269 175 TYR HB3 H 2.7632 0.008 2 1864 269 175 TYR HD1 H 6.1582 0.009 3 1865 269 175 TYR HD2 H 6.1582 0.009 3 1866 269 175 TYR HE1 H 6.4032 0.011 3 1867 269 175 TYR HE2 H 6.4032 0.011 3 1868 269 175 TYR C C 175.9922 0.029 1 1869 269 175 TYR CA C 61.9272 0.093 1 1870 269 175 TYR CB C 39.0072 0.105 1 1871 269 175 TYR CD1 C 133.1232 0.131 3 1872 269 175 TYR CD2 C 133.1232 0.131 3 1873 269 175 TYR CE1 C 118.0372 0.120 3 1874 269 175 TYR CE2 C 118.0372 0.120 3 1875 269 175 TYR N N 119.1132 0.128 1 1876 270 176 PHE H H 7.8512 0.008 1 1877 270 176 PHE HA H 4.4732 0.008 1 1878 270 176 PHE HB2 H 3.6082 0.010 2 1879 270 176 PHE HB3 H 3.4322 0.021 2 1880 270 176 PHE HD1 H 7.4142 0.010 3 1881 270 176 PHE HD2 H 7.4142 0.010 3 1882 270 176 PHE C C 175.6422 0.000 1 1883 270 176 PHE CA C 59.2032 0.100 1 1884 270 176 PHE CB C 38.3722 0.203 1 1885 270 176 PHE CD1 C 132.4402 0.049 3 1886 270 176 PHE CD2 C 132.4402 0.049 3 1887 270 176 PHE N N 113.2532 0.065 1 1888 271 177 ASP H H 6.9852 0.010 1 1889 271 177 ASP HA H 4.3462 0.006 1 1890 271 177 ASP HB2 H 3.0382 0.005 2 1891 271 177 ASP HB3 H 2.6392 0.007 2 1892 271 177 ASP C C 175.4212 0.110 1 1893 271 177 ASP CA C 56.3292 0.051 1 1894 271 177 ASP CB C 39.4892 0.070 1 1895 271 177 ASP N N 112.6152 0.114 1 1896 272 178 GLN H H 7.8972 0.011 1 1897 272 178 GLN HA H 4.7562 0.001 1 1898 272 178 GLN HB2 H 1.8622 0.000 2 1899 272 178 GLN HB3 H 1.8622 0.000 2 1900 272 178 GLN C C 176.5802 0.020 1 1901 272 178 GLN CA C 52.0562 0.012 1 1902 272 178 GLN CB C 26.2242 0.000 1 1903 272 178 GLN N N 118.6042 0.107 1 1904 273 179 ARG H H 7.8002 0.004 1 1905 273 179 ARG HA H 3.8772 0.011 1 1906 273 179 ARG HB2 H 1.8672 0.010 2 1907 273 179 ARG HB3 H 1.8672 0.010 2 1908 273 179 ARG HG2 H 1.6802 0.008 2 1909 273 179 ARG HG3 H 1.6802 0.008 2 1910 273 179 ARG HD2 H 3.2152 0.023 2 1911 273 179 ARG HD3 H 3.2152 0.023 2 1912 273 179 ARG C C 177.2942 0.022 1 1913 273 179 ARG CA C 59.1502 0.085 1 1914 273 179 ARG CB C 30.2492 0.078 1 1915 273 179 ARG CG C 27.4102 0.077 1 1916 273 179 ARG CD C 42.9992 0.089 1 1917 273 179 ARG N N 120.7692 0.056 1 1918 274 180 ASP H H 9.1192 0.010 1 1919 274 180 ASP HA H 4.3942 0.002 1 1920 274 180 ASP HB2 H 2.7182 0.011 2 1921 274 180 ASP HB3 H 2.7182 0.011 2 1922 274 180 ASP C C 176.2872 0.021 1 1923 274 180 ASP CA C 55.0132 0.043 1 1924 274 180 ASP CB C 38.7432 0.080 1 1925 274 180 ASP N N 116.5312 0.085 1 1926 275 181 LEU H H 7.7482 0.007 1 1927 275 181 LEU HA H 4.4222 0.007 1 1928 275 181 LEU HB2 H 1.6302 0.021 2 1929 275 181 LEU HB3 H 1.6302 0.021 2 1930 275 181 LEU HG H 1.5472 0.013 1 1931 275 181 LEU HD1 H 0.7662 0.014 1 1932 275 181 LEU HD2 H 0.7372 0.009 1 1933 275 181 LEU C C 175.7752 0.000 1 1934 275 181 LEU CA C 53.9862 0.162 1 1935 275 181 LEU CB C 41.1892 0.099 1 1936 275 181 LEU CG C 26.8082 0.203 1 1937 275 181 LEU CD1 C 22.2572 0.036 1 1938 275 181 LEU CD2 C 22.3942 0.073 1 1939 275 181 LEU N N 119.4492 0.040 1 1940 276 182 ALA H H 7.1832 0.014 1 1941 276 182 ALA HA H 4.1932 0.006 1 1942 276 182 ALA HB H 1.2942 0.006 1 1943 276 182 ALA C C 178.1512 0.012 1 1944 276 182 ALA CA C 52.1932 0.119 1 1945 276 182 ALA CB C 19.7892 0.070 1 1946 276 182 ALA N N 120.1382 0.097 1 1947 277 183 ASP H H 8.9062 0.010 1 1948 277 183 ASP HA H 4.6752 0.005 1 1949 277 183 ASP HB2 H 2.5662 0.026 2 1950 277 183 ASP HB3 H 2.5662 0.026 2 1951 277 183 ASP C C 175.8322 0.027 1 1952 277 183 ASP CA C 54.4972 0.133 1 1953 277 183 ASP CB C 41.1282 0.109 1 1954 277 183 ASP N N 120.4812 0.042 1 1955 278 184 GLU H H 8.5482 0.010 1 1956 278 184 GLU HA H 4.7242 0.004 1 1957 278 184 GLU HB2 H 2.0252 0.013 2 1958 278 184 GLU HB3 H 1.8782 0.019 2 1959 278 184 GLU HG2 H 2.2542 0.000 2 1960 278 184 GLU HG3 H 2.2032 0.004 2 1961 278 184 GLU C C 174.4682 0.000 1 1962 278 184 GLU CA C 53.4122 0.046 1 1963 278 184 GLU CB C 30.2652 0.201 1 1964 278 184 GLU CG C 35.4312 0.156 1 1965 278 184 GLU N N 125.4112 0.108 1 1966 279 185 PRO HA H 4.4012 0.022 1 1967 279 185 PRO HB2 H 2.2692 0.010 2 1968 279 185 PRO HB3 H 1.9582 0.000 2 1969 279 185 PRO HG2 H 1.9932 0.025 2 1970 279 185 PRO HG3 H 1.2972 0.000 2 1971 279 185 PRO HD2 H 3.7632 0.006 2 1972 279 185 PRO HD3 H 3.7052 0.010 2 1973 279 185 PRO C C 176.7742 0.023 1 1974 279 185 PRO CA C 63.2222 0.080 1 1975 279 185 PRO CB C 32.2372 0.126 1 1976 279 185 PRO CG C 27.3532 0.170 1 1977 279 185 PRO CD C 50.6162 0.044 1 1978 280 186 SER H H 8.2812 0.008 1 1979 280 186 SER HA H 4.4002 0.003 1 1980 280 186 SER HB2 H 3.8492 0.011 2 1981 280 186 SER HB3 H 3.8492 0.011 2 1982 280 186 SER C C 174.3672 0.018 1 1983 280 186 SER CA C 58.3112 0.104 1 1984 280 186 SER CB C 63.7312 0.113 1 1985 280 186 SER N N 115.7672 0.047 1 1986 281 187 LEU H H 8.2412 0.007 1 1987 281 187 LEU HA H 4.3762 0.005 1 1988 281 187 LEU HB2 H 1.5662 0.022 2 1989 281 187 LEU HB3 H 1.5662 0.022 2 1990 281 187 LEU HG H 1.6072 0.012 1 1991 281 187 LEU HD1 H 0.9162 0.006 1 1992 281 187 LEU HD2 H 0.8592 0.005 1 1993 281 187 LEU C C 176.9132 0.010 1 1994 281 187 LEU CA C 55.0222 0.086 1 1995 281 187 LEU CB C 42.4992 0.067 1 1996 281 187 LEU CG C 27.0192 0.072 1 1997 281 187 LEU CD1 C 24.7422 0.155 1 1998 281 187 LEU CD2 C 23.4912 0.108 1 1999 281 187 LEU N N 123.9482 0.027 1 2000 282 188 GLU H H 8.2302 0.005 1 2001 282 188 GLU HA H 4.2472 0.003 1 2002 282 188 GLU HB2 H 1.9752 0.012 2 2003 282 188 GLU HB3 H 1.8162 0.009 2 2004 282 188 GLU HG2 H 2.1472 0.013 2 2005 282 188 GLU HG3 H 2.1472 0.013 2 2006 282 188 GLU C C 174.9142 0.021 1 2007 282 188 GLU CA C 56.3692 0.079 1 2008 282 188 GLU CB C 30.6572 0.057 1 2009 282 188 GLU CG C 36.2672 0.091 1 2010 282 188 GLU N N 121.5522 0.038 1 2011 283 189 TYR H H 7.6392 0.007 1 2012 283 189 TYR HA H 4.3662 0.008 1 2013 283 189 TYR HB2 H 3.0292 0.008 2 2014 283 189 TYR HB3 H 2.8852 0.007 2 2015 283 189 TYR HD1 H 7.0672 0.013 3 2016 283 189 TYR HD2 H 7.0672 0.013 3 2017 283 189 TYR HE1 H 6.7792 0.013 3 2018 283 189 TYR HE2 H 6.7792 0.013 3 2019 283 189 TYR C C 180.2402 0.000 1 2020 283 189 TYR CA C 58.9982 0.040 1 2021 283 189 TYR CB C 39.4582 0.102 1 2022 283 189 TYR CD1 C 133.5212 0.168 3 2023 283 189 TYR CD2 C 133.5212 0.168 3 2024 283 189 TYR CE1 C 118.1702 0.119 3 2025 283 189 TYR CE2 C 118.1702 0.119 3 2026 283 189 TYR N N 125.7052 0.027 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CA)CO' '3D HNCO' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-13C HSQC aromatic' '3D 1H-13C NOESY aromatic' '3D HCCH-TOCSY aromatic' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_4 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name smn _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 27 2 GLN HA H 4.3762 0.007 1 2 27 2 GLN HB2 H 2.0682 0.037 2 3 27 2 GLN HB3 H 2.0682 0.037 2 4 27 2 GLN HG2 H 2.3852 0.008 2 5 27 2 GLN HG3 H 2.3852 0.008 2 6 27 2 GLN HE21 H 7.6222 0.000 2 7 27 2 GLN HE22 H 6.8642 0.000 2 8 27 2 GLN C C 176.3182 0.053 1 9 27 2 GLN CA C 56.4212 0.078 1 10 27 2 GLN CB C 29.5252 0.079 1 11 27 2 GLN CG C 33.7362 0.106 1 12 27 2 GLN NE2 N 112.6672 0.000 1 13 28 3 SER H H 8.5672 0.008 1 14 28 3 SER HA H 4.4652 0.009 1 15 28 3 SER HB2 H 3.8702 0.020 2 16 28 3 SER HB3 H 3.8702 0.020 2 17 28 3 SER C C 174.2782 0.038 1 18 28 3 SER CA C 58.4752 0.059 1 19 28 3 SER CB C 63.6532 0.187 1 20 28 3 SER N N 116.7872 0.056 1 21 29 4 ASP H H 8.3132 0.008 1 22 29 4 ASP HA H 4.6162 0.010 1 23 29 4 ASP HB2 H 2.6982 0.015 2 24 29 4 ASP HB3 H 2.6982 0.015 2 25 29 4 ASP C C 176.0802 0.023 1 26 29 4 ASP CA C 54.4522 0.075 1 27 29 4 ASP CB C 41.1052 0.090 1 28 29 4 ASP N N 122.0502 0.050 1 29 30 5 ASP H H 8.2792 0.007 1 30 30 5 ASP HA H 4.6082 0.002 1 31 30 5 ASP HB2 H 2.6942 0.011 2 32 30 5 ASP HB3 H 2.6942 0.011 2 33 30 5 ASP C C 176.5802 0.029 1 34 30 5 ASP CA C 54.5642 0.033 1 35 30 5 ASP CB C 40.9832 0.088 1 36 30 5 ASP N N 120.9312 0.057 1 37 31 6 SER H H 8.2442 0.008 1 38 31 6 SER HA H 4.3162 0.007 1 39 31 6 SER HB2 H 3.8392 0.008 2 40 31 6 SER HB3 H 3.8392 0.008 2 41 31 6 SER C C 174.4182 0.019 1 42 31 6 SER CA C 59.1542 0.066 1 43 31 6 SER CB C 63.7802 0.089 1 44 31 6 SER N N 115.7282 0.030 1 45 32 7 ASP H H 8.2802 0.005 1 46 32 7 ASP HA H 4.5752 0.012 1 47 32 7 ASP HB2 H 2.5582 0.014 2 48 32 7 ASP HB3 H 2.5582 0.014 2 49 32 7 ASP C C 175.8962 0.047 1 50 32 7 ASP CA C 54.3932 0.082 1 51 32 7 ASP CB C 41.0082 0.091 1 52 32 7 ASP N N 122.0392 0.118 1 53 33 8 ILE H H 7.7332 0.006 1 54 33 8 ILE HA H 3.9562 0.010 1 55 33 8 ILE HB H 1.6242 0.008 1 56 33 8 ILE HG12 H 1.1512 0.005 2 57 33 8 ILE HG13 H 0.9382 0.008 2 58 33 8 ILE HG2 H 0.6232 0.008 1 59 33 8 ILE HD1 H 0.6782 0.014 1 60 33 8 ILE C C 175.7422 0.054 1 61 33 8 ILE CA C 61.2072 0.136 1 62 33 8 ILE CB C 38.5862 0.077 1 63 33 8 ILE CG1 C 27.0312 0.076 1 64 33 8 ILE CG2 C 17.1432 0.054 1 65 33 8 ILE CD1 C 12.8622 0.059 1 66 33 8 ILE N N 119.8342 0.056 1 67 34 9 TRP H H 8.2762 0.012 1 68 34 9 TRP HA H 4.6562 0.015 1 69 34 9 TRP HB2 H 3.1802 0.014 2 70 34 9 TRP HB3 H 2.9762 0.017 2 71 34 9 TRP HD1 H 7.0362 0.007 1 72 34 9 TRP HE1 H 9.8822 0.011 1 73 34 9 TRP HE3 H 7.2512 0.008 1 74 34 9 TRP HZ2 H 7.1742 0.009 1 75 34 9 TRP HZ3 H 6.6452 0.004 1 76 34 9 TRP HH2 H 6.9712 0.006 1 77 34 9 TRP CA C 56.3412 0.119 1 78 34 9 TRP CB C 29.1072 0.098 1 79 34 9 TRP CD1 C 126.9502 0.074 1 80 34 9 TRP CE3 C 121.0332 0.000 1 81 34 9 TRP CZ2 C 114.3972 0.142 1 82 34 9 TRP CZ3 C 121.1832 0.103 1 83 34 9 TRP CH2 C 124.5102 0.055 1 84 34 9 TRP N N 126.5562 0.094 1 85 34 9 TRP NE1 N 128.8832 0.015 1 86 35 10 ASP H H 8.0062 0.002 1 87 35 10 ASP HA H 4.3942 0.000 1 88 35 10 ASP CA C 52.6222 0.079 1 89 35 10 ASP N N 123.4902 0.061 1 90 36 11 ASP HB2 H 2.7772 0.000 2 91 36 11 ASP HB3 H 2.7772 0.000 2 92 36 11 ASP C C 178.8332 0.000 1 93 36 11 ASP CA C 56.0282 0.006 1 94 36 11 ASP CB C 41.6252 0.000 1 95 37 12 THR H H 8.1502 0.013 1 96 37 12 THR HA H 4.2582 0.009 1 97 37 12 THR HB H 4.5552 0.010 1 98 37 12 THR HG2 H 1.0952 0.009 1 99 37 12 THR C C 175.1652 0.000 1 100 37 12 THR CA C 61.0172 0.103 1 101 37 12 THR CB C 68.7452 0.117 1 102 37 12 THR CG2 C 22.2062 0.069 1 103 37 12 THR N N 105.6422 0.074 1 104 38 13 ALA H H 7.4592 0.008 1 105 38 13 ALA HA H 3.7022 0.010 1 106 38 13 ALA HB H 0.9572 0.022 1 107 38 13 ALA C C 180.1702 0.005 1 108 38 13 ALA CA C 56.4082 0.090 1 109 38 13 ALA CB C 19.1602 0.090 1 110 38 13 ALA N N 122.7182 0.095 1 111 39 14 LEU H H 8.7672 0.009 1 112 39 14 LEU HA H 4.2102 0.012 1 113 39 14 LEU HB2 H 1.8162 0.003 2 114 39 14 LEU HB3 H 1.3442 0.035 2 115 39 14 LEU HG H 1.5232 0.008 1 116 39 14 LEU HD1 H 0.7652 0.014 1 117 39 14 LEU HD2 H 0.7492 0.007 1 118 39 14 LEU C C 178.8352 0.000 1 119 39 14 LEU CA C 57.7352 0.079 1 120 39 14 LEU CB C 41.3182 0.091 1 121 39 14 LEU CG C 26.2562 0.462 1 122 39 14 LEU CD1 C 25.9042 0.115 1 123 39 14 LEU CD2 C 23.4942 0.130 1 124 39 14 LEU N N 115.8382 0.091 1 125 40 15 ILE H H 6.9472 0.008 1 126 40 15 ILE HA H 3.4062 0.009 1 127 40 15 ILE HB H 1.9022 0.008 1 128 40 15 ILE HG12 H 1.2972 0.010 2 129 40 15 ILE HG13 H 0.7632 0.011 2 130 40 15 ILE HG2 H 0.8052 0.007 1 131 40 15 ILE HD1 H 0.6682 0.008 1 132 40 15 ILE C C 177.2072 0.000 1 133 40 15 ILE CA C 65.7822 0.099 1 134 40 15 ILE CB C 38.7682 0.090 1 135 40 15 ILE CG1 C 29.8282 0.138 1 136 40 15 ILE CG2 C 18.2612 0.061 1 137 40 15 ILE CD1 C 15.8972 0.077 1 138 40 15 ILE N N 121.8492 0.080 1 139 41 16 LYS H H 7.8332 0.008 1 140 41 16 LYS HA H 4.0302 0.007 1 141 41 16 LYS HB2 H 1.6982 0.025 2 142 41 16 LYS HB3 H 1.6982 0.025 2 143 41 16 LYS HG2 H 1.4342 0.025 2 144 41 16 LYS HG3 H 1.4342 0.025 2 145 41 16 LYS HD2 H 1.5652 0.015 2 146 41 16 LYS HD3 H 1.5652 0.015 2 147 41 16 LYS HE2 H 2.9122 0.007 2 148 41 16 LYS HE3 H 2.9122 0.007 2 149 41 16 LYS C C 179.5032 0.025 1 150 41 16 LYS CA C 59.1542 0.122 1 151 41 16 LYS CB C 32.7692 0.116 1 152 41 16 LYS CG C 25.8412 0.100 1 153 41 16 LYS CD C 29.4142 0.101 1 154 41 16 LYS CE C 41.8922 0.182 1 155 41 16 LYS N N 116.2512 0.108 1 156 42 17 ALA H H 7.9652 0.008 1 157 42 17 ALA HA H 4.0452 0.008 1 158 42 17 ALA HB H 1.7262 0.006 1 159 42 17 ALA C C 180.1362 0.052 1 160 42 17 ALA CA C 55.3872 0.110 1 161 42 17 ALA CB C 18.5062 0.067 1 162 42 17 ALA N N 121.9532 0.063 1 163 43 18 TYR H H 7.6602 0.007 1 164 43 18 TYR HA H 3.1322 0.009 1 165 43 18 TYR HB2 H 2.8382 0.018 2 166 43 18 TYR HB3 H 2.2602 0.018 2 167 43 18 TYR HD1 H 6.9172 0.009 3 168 43 18 TYR HD2 H 6.9172 0.009 3 169 43 18 TYR HE1 H 6.5322 0.012 3 170 43 18 TYR HE2 H 6.5322 0.012 3 171 43 18 TYR HH H 9.4152 0.000 1 172 43 18 TYR C C 176.0512 0.022 1 173 43 18 TYR CA C 61.6942 0.070 1 174 43 18 TYR CB C 37.4292 0.223 1 175 43 18 TYR CD1 C 129.3572 0.000 3 176 43 18 TYR CD2 C 129.3572 0.000 3 177 43 18 TYR CE1 C 118.2222 0.193 3 178 43 18 TYR CE2 C 118.2222 0.193 3 179 43 18 TYR N N 121.9492 0.057 1 180 44 19 ASP H H 8.4362 0.011 1 181 44 19 ASP HA H 4.1292 0.009 1 182 44 19 ASP HB2 H 2.7062 0.019 2 183 44 19 ASP HB3 H 2.5442 0.013 2 184 44 19 ASP C C 179.7612 0.000 1 185 44 19 ASP CA C 57.3412 0.162 1 186 44 19 ASP CB C 39.6102 0.134 1 187 44 19 ASP N N 119.0592 0.089 1 188 45 20 LYS H H 8.2082 0.012 1 189 45 20 LYS HA H 4.0172 0.010 1 190 45 20 LYS HB2 H 1.8762 0.014 2 191 45 20 LYS HB3 H 1.8762 0.014 2 192 45 20 LYS HG2 H 1.4232 0.035 2 193 45 20 LYS HG3 H 1.4232 0.035 2 194 45 20 LYS HD2 H 1.6462 0.012 2 195 45 20 LYS HD3 H 1.6462 0.012 2 196 45 20 LYS HE2 H 2.9382 0.013 2 197 45 20 LYS HE3 H 2.9382 0.013 2 198 45 20 LYS C C 178.7742 0.000 1 199 45 20 LYS CA C 59.0192 0.089 1 200 45 20 LYS CB C 32.7652 0.074 1 201 45 20 LYS CG C 25.0872 0.034 1 202 45 20 LYS CD C 29.4792 0.109 1 203 45 20 LYS CE C 42.0312 0.118 1 204 45 20 LYS N N 119.9972 0.064 1 205 46 21 ALA H H 7.8482 0.007 1 206 46 21 ALA HA H 4.1612 0.011 1 207 46 21 ALA HB H 1.4392 0.011 1 208 46 21 ALA C C 181.1622 0.000 1 209 46 21 ALA CA C 55.4272 0.111 1 210 46 21 ALA CB C 19.4412 0.116 1 211 46 21 ALA N N 123.9042 0.136 1 212 47 22 VAL H H 8.1392 0.009 1 213 47 22 VAL HA H 3.7202 0.008 1 214 47 22 VAL HB H 2.0192 0.006 1 215 47 22 VAL HG1 H 0.6442 0.017 1 216 47 22 VAL HG2 H 0.5922 0.015 1 217 47 22 VAL C C 177.5272 0.000 1 218 47 22 VAL CA C 65.3162 0.111 1 219 47 22 VAL CB C 31.6872 0.071 1 220 47 22 VAL CG1 C 21.3262 0.164 1 221 47 22 VAL CG2 C 20.8682 0.140 1 222 47 22 VAL N N 114.4472 0.114 1 223 48 23 ALA H H 7.5392 0.007 1 224 48 23 ALA HA H 4.3132 0.010 1 225 48 23 ALA HB H 1.4802 0.016 1 226 48 23 ALA C C 178.3502 0.019 1 227 48 23 ALA CA C 53.4062 0.076 1 228 48 23 ALA CB C 18.7752 0.095 1 229 48 23 ALA N N 121.3842 0.044 1 230 49 24 SER H H 7.7712 0.006 1 231 49 24 SER HA H 4.4122 0.007 1 232 49 24 SER HB2 H 4.1122 0.009 2 233 49 24 SER HB3 H 4.0072 0.008 2 234 49 24 SER C C 174.2942 0.009 1 235 49 24 SER CA C 59.5382 0.087 1 236 49 24 SER CB C 64.0162 0.122 1 237 49 24 SER N N 112.8012 0.075 1 238 50 25 PHE H H 7.7872 0.006 1 239 50 25 PHE HA H 4.0472 0.013 1 240 50 25 PHE HB2 H 2.9072 0.012 2 241 50 25 PHE HB3 H 3.0252 0.020 2 242 50 25 PHE HD1 H 6.6312 0.019 3 243 50 25 PHE HD2 H 6.6312 0.019 3 244 50 25 PHE HE1 H 6.9842 0.024 3 245 50 25 PHE HE2 H 6.9842 0.024 3 246 50 25 PHE HZ H 6.6392 0.021 1 247 50 25 PHE C C 173.8712 0.022 1 248 50 25 PHE CA C 59.0542 0.092 1 249 50 25 PHE CB C 39.6632 0.123 1 250 50 25 PHE CD1 C 131.6612 0.251 3 251 50 25 PHE CD2 C 131.6612 0.251 3 252 50 25 PHE CE1 C 131.2702 0.345 3 253 50 25 PHE CE2 C 131.2702 0.345 3 254 50 25 PHE CZ C 132.3432 0.133 1 255 50 25 PHE N N 122.7832 0.054 1 256 51 26 LYS H H 7.1822 0.007 1 257 51 26 LYS HA H 3.9482 0.009 1 258 51 26 LYS HB2 H 1.7432 0.013 2 259 51 26 LYS HB3 H 1.6392 0.010 2 260 51 26 LYS HG2 H 1.3382 0.014 2 261 51 26 LYS HG3 H 1.3382 0.014 2 262 51 26 LYS HD2 H 1.6532 0.010 2 263 51 26 LYS HD3 H 1.6532 0.010 2 264 51 26 LYS HE2 H 2.9742 0.015 2 265 51 26 LYS HE3 H 2.9742 0.015 2 266 51 26 LYS C C 180.4482 0.000 1 267 51 26 LYS CA C 57.6472 0.128 1 268 51 26 LYS CB C 34.0762 0.074 1 269 51 26 LYS CG C 24.5472 0.047 1 270 51 26 LYS CD C 29.1962 0.151 1 271 51 26 LYS CE C 42.0912 0.155 1 272 51 26 LYS N N 127.7332 0.063 1 stop_ save_