data_7113 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments for the First Immunoglobulin Domain of Myotilin ; _BMRB_accession_number 7113 _BMRB_flat_file_name bmr7113.str _Entry_type original _Submission_date 2006-05-17 _Accession_date 2006-05-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H, 15N and 13C chemical shift assignments of the first immunoglobulin domain of myotilin' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Heikkinen Outi K . 2 Kilpelainen Ilkka . . 3 Permi Perttu . . 4 Ylanne Jari . . 5 Koskela Harri . . 6 Heikkinen Sami . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 574 "13C chemical shifts" 397 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-05-27 original author . stop_ _Original_release_date 2009-05-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of The First Immunoglobulin Domain of Myotilin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19418025 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Heikkinen Outi K . 2 Permi Perttu . . 3 Koskela Harri . . 4 Carpen Olli . . 5 Ylanne Jari . . 6 Kilpelainen Ilkka . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 44 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 107 _Page_last 112 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'The First Immunoglobulin Domain of Myotilin (Residues 249-344)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Myotilin_Ig1 $Myotilin_Ig1 stop_ _System_molecular_weight 11000 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Myotilin_Ig1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'The First Immunoglobulin Domain of Myotilin' _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Structural protein' stop_ _Details Cis-PRO277 ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; GAMGPPRFIQVPENMSIDEG RFCRMDFKVSGLPAPDVSWY LNGRTVQSDDLHKMIVSEKG LHSLIFEVVRASDAGAYACV AKNRAGEATFTVQLDVLAKE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 GLY 2 -3 ALA 3 -2 MET 4 -1 GLY 5 249 PRO 6 250 PRO 7 251 ARG 8 252 PHE 9 253 ILE 10 254 GLN 11 255 VAL 12 256 PRO 13 257 GLU 14 258 ASN 15 259 MET 16 260 SER 17 261 ILE 18 262 ASP 19 263 GLU 20 264 GLY 21 265 ARG 22 266 PHE 23 267 CYS 24 268 ARG 25 269 MET 26 270 ASP 27 271 PHE 28 272 LYS 29 273 VAL 30 274 SER 31 275 GLY 32 276 LEU 33 277 PRO 34 278 ALA 35 279 PRO 36 280 ASP 37 281 VAL 38 282 SER 39 283 TRP 40 284 TYR 41 285 LEU 42 286 ASN 43 287 GLY 44 288 ARG 45 289 THR 46 290 VAL 47 291 GLN 48 292 SER 49 293 ASP 50 294 ASP 51 295 LEU 52 296 HIS 53 297 LYS 54 298 MET 55 299 ILE 56 300 VAL 57 301 SER 58 302 GLU 59 303 LYS 60 304 GLY 61 305 LEU 62 306 HIS 63 307 SER 64 308 LEU 65 309 ILE 66 310 PHE 67 311 GLU 68 312 VAL 69 313 VAL 70 314 ARG 71 315 ALA 72 316 SER 73 317 ASP 74 318 ALA 75 319 GLY 76 320 ALA 77 321 TYR 78 322 ALA 79 323 CYS 80 324 VAL 81 325 ALA 82 326 LYS 83 327 ASN 84 328 ARG 85 329 ALA 86 330 GLY 87 331 GLU 88 332 ALA 89 333 THR 90 334 PHE 91 335 THR 92 336 VAL 93 337 GLN 94 338 LEU 95 339 ASP 96 340 VAL 97 341 LEU 98 342 ALA 99 343 LYS 100 344 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Myotilin_Ig1 'Homo Sapiens' 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 $Myotilin_Ig1 'recombinant technology' 'E. Coli' . . 'BL21 (DE3)' C1-5A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM Myotilin 249-344; 20 mM Phosphate buffer, 140 mM NaCl, 1 mM DTT, pH 6.7; 90% H2O, 10 % D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Myotilin_Ig1 0.5 mM '[U-U-15N; U-13C]' 'Phosphate Buffer' 20 mM . 'Sodium Chloride' 140 mM . Dithiothreitol 1 mM . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1 loop_ _Vendor _Address _Electronic_address 'Varian Inc.' . . stop_ loop_ _Task 'Data aquisition and processing' stop_ _Details . save_ save_Autoassign _Saveframe_category software _Name Autoassign _Version . loop_ _Task 'automated peak assignments' stop_ _Details . save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.106 loop_ _Task 'Spectra visualization and chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_1H13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C_HSQC _Sample_label $sample_1 save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HNCOCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label $sample_1 save_ save_HNCOCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCACB _Sample_label $sample_1 save_ save_iHNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name iHNCA _Sample_label $sample_1 save_ save_CCCONH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CCCONH _Sample_label $sample_1 save_ save_HCCCOHN_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCCOHN _Sample_label $sample_1 save_ save_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_1 save_ save_1H13C_NOESY_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C_NOESY_HSQC _Sample_label $sample_1 save_ save_1H15N_NOESY_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_NOESY_HSQC _Sample_label $sample_1 save_ save_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCACO_14 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $sample_1 save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 0.05 pH temperature 293 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio Water H 1 protons ppm 4.83 internal direct . . . 1.0 Water C 13 protons ppm 4.83 internal indirect . . . 0.25144952 Water N 15 protons ppm 4.83 internal indirect . . . 0.10132905 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC 1H13C_HSQC HNCA HNCACB HNCOCA HNCOCACB iHNCA CCCONH HCCCOHN HCCH-COSY 1H13C_NOESY_HSQC 1H15N_NOESY_HSQC HNCO HNCACO stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Myotilin_Ig1 _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 -4 1 GLY HA2 H 3.593 0.000 1 2 -4 1 GLY HA3 H 3.593 0.000 1 3 -4 1 GLY CA C 43.507 0.000 1 4 -3 2 ALA HA H 4.167 0.000 1 5 -3 2 ALA HB H 1.167 0.000 1 6 -3 2 ALA C C 177.254 0.040 1 7 -3 2 ALA CA C 52.427 0.041 1 8 -3 2 ALA CB C 19.740 0.080 1 9 -2 3 MET H H 8.135 0.001 1 10 -2 3 MET HA H 4.351 0.001 1 11 -2 3 MET HB2 H 1.819 0.000 1 12 -2 3 MET HB3 H 1.819 0.000 1 13 -2 3 MET HG2 H 2.428 0.000 2 14 -2 3 MET HG3 H 2.263 0.000 2 15 -2 3 MET HE H 1.858 0.000 1 16 -2 3 MET C C 176.007 0.037 1 17 -2 3 MET CA C 55.444 0.037 1 18 -2 3 MET CB C 34.277 0.043 1 19 -2 3 MET CG C 32.241 0.067 1 20 -2 3 MET CE C 17.183 0.000 1 21 -2 3 MET N N 125.628 0.028 1 22 -1 4 GLY H H 8.951 0.004 1 23 -1 4 GLY HA2 H 3.755 0.000 1 24 -1 4 GLY HA3 H 4.123 0.000 1 25 -1 4 GLY C C 170.379 0.000 1 26 -1 4 GLY CA C 45.128 0.026 1 27 -1 4 GLY N N 117.337 0.036 1 28 249 5 PRO HA H 4.360 0.000 1 29 249 5 PRO HB2 H 1.706 0.000 1 30 249 5 PRO HB3 H 1.769 0.000 1 31 249 5 PRO HG2 H 1.710 0.000 1 32 249 5 PRO HG3 H 1.826 0.000 1 33 249 5 PRO HD2 H 3.432 0.000 1 34 249 5 PRO HD3 H 3.390 0.000 1 35 249 5 PRO CA C 61.198 0.000 1 36 249 5 PRO CB C 30.375 0.006 1 37 249 5 PRO CG C 26.810 0.004 1 38 249 5 PRO CD C 50.248 0.001 1 39 250 6 PRO HA H 4.591 0.000 1 40 250 6 PRO HB2 H 1.030 0.001 1 41 250 6 PRO HB3 H 1.329 0.005 1 42 250 6 PRO HG2 H 1.575 0.000 1 43 250 6 PRO HG3 H 1.106 0.000 1 44 250 6 PRO HD2 H 2.608 0.000 1 45 250 6 PRO HD3 H 3.525 0.000 1 46 250 6 PRO C C 175.444 0.000 1 47 250 6 PRO CA C 61.829 0.042 1 48 250 6 PRO CB C 32.464 0.071 1 49 250 6 PRO CG C 28.166 0.066 1 50 250 6 PRO CD C 49.944 0.013 1 51 251 7 ARG H H 7.588 0.006 1 52 251 7 ARG HA H 4.078 0.000 1 53 251 7 ARG HB2 H 1.406 0.000 1 54 251 7 ARG HB3 H 1.356 0.000 1 55 251 7 ARG HG2 H 1.288 0.000 2 56 251 7 ARG HG3 H 1.197 0.000 2 57 251 7 ARG HD2 H 2.923 0.001 1 58 251 7 ARG HD3 H 2.923 0.001 1 59 251 7 ARG HE H 6.953 0.000 1 60 251 7 ARG C C 175.065 0.000 1 61 251 7 ARG CA C 54.552 0.032 1 62 251 7 ARG CB C 33.587 0.056 1 63 251 7 ARG CG C 27.148 0.083 1 64 251 7 ARG CD C 43.562 0.073 1 65 251 7 ARG N N 124.900 0.026 1 66 251 7 ARG NE N 122.221 0.069 1 67 252 8 PHE H H 8.893 0.001 1 68 252 8 PHE HA H 4.708 0.008 1 69 252 8 PHE HB2 H 2.669 0.005 1 70 252 8 PHE HB3 H 2.669 0.005 1 71 252 8 PHE HD1 H 7.103 0.003 3 72 252 8 PHE HD2 H 7.103 0.003 3 73 252 8 PHE HE1 H 7.104 0.001 3 74 252 8 PHE HE2 H 7.104 0.001 3 75 252 8 PHE HZ H 6.691 0.000 1 76 252 8 PHE CA C 59.744 0.039 1 77 252 8 PHE CB C 39.263 0.020 1 78 252 8 PHE CD1 C 131.302 0.058 3 79 252 8 PHE CE1 C 131.304 0.059 3 80 252 8 PHE CZ C 131.417 0.000 1 81 252 8 PHE N N 128.828 0.018 1 82 253 9 ILE H H 8.223 0.002 1 83 253 9 ILE HA H 4.090 0.000 1 84 253 9 ILE HB H 1.591 0.000 1 85 253 9 ILE HG12 H 1.168 0.000 2 86 253 9 ILE HG13 H 0.840 0.000 2 87 253 9 ILE HG2 H 0.738 0.000 1 88 253 9 ILE HD1 H 0.612 0.000 1 89 253 9 ILE C C 175.698 0.047 1 90 253 9 ILE CA C 61.230 0.019 1 91 253 9 ILE CB C 39.165 0.000 1 92 253 9 ILE CG1 C 27.550 0.001 1 93 253 9 ILE CG2 C 17.618 0.000 1 94 253 9 ILE CD1 C 12.684 0.000 1 95 253 9 ILE N N 128.239 0.024 1 96 254 10 GLN H H 7.437 0.003 1 97 254 10 GLN HA H 4.450 0.000 1 98 254 10 GLN HB2 H 1.889 0.000 2 99 254 10 GLN HB3 H 1.615 0.000 2 100 254 10 GLN HG2 H 2.203 0.000 2 101 254 10 GLN HG3 H 1.980 0.000 2 102 254 10 GLN HE21 H 7.437 0.000 2 103 254 10 GLN HE22 H 6.596 0.000 2 104 254 10 GLN C C 174.149 0.000 1 105 254 10 GLN CA C 56.197 0.039 1 106 254 10 GLN CB C 32.367 0.008 1 107 254 10 GLN CG C 33.653 0.003 1 108 254 10 GLN N N 127.323 0.026 1 109 254 10 GLN NE2 N 117.612 0.001 1 110 255 11 VAL H H 8.283 0.000 1 111 255 11 VAL HA H 4.185 0.004 1 112 255 11 VAL HB H 1.092 0.000 1 113 255 11 VAL HG1 H 0.351 0.000 2 114 255 11 VAL HG2 H 0.124 0.000 2 115 255 11 VAL CA C 57.931 0.000 1 116 255 11 VAL CB C 33.230 0.035 1 117 255 11 VAL CG1 C 18.640 0.000 2 118 255 11 VAL CG2 C 21.679 0.000 2 119 255 11 VAL N N 126.734 0.000 1 120 256 12 PRO HA H 4.538 0.000 1 121 256 12 PRO HB2 H 2.370 0.000 1 122 256 12 PRO HB3 H 1.917 0.000 1 123 256 12 PRO HG2 H 1.651 0.000 1 124 256 12 PRO HG3 H 1.732 0.000 1 125 256 12 PRO HD2 H 3.025 0.000 1 126 256 12 PRO HD3 H 2.303 0.000 1 127 256 12 PRO CA C 62.209 0.031 1 128 256 12 PRO CB C 31.724 0.004 1 129 256 12 PRO CG C 27.440 0.000 1 130 256 12 PRO CD C 50.300 0.002 1 131 257 13 GLU H H 7.870 0.002 1 132 257 13 GLU HA H 4.257 0.000 1 133 257 13 GLU HB2 H 2.013 0.002 2 134 257 13 GLU HB3 H 1.708 0.000 2 135 257 13 GLU HG2 H 2.221 0.001 2 136 257 13 GLU HG3 H 2.166 0.001 2 137 257 13 GLU CA C 54.764 0.034 1 138 257 13 GLU CB C 31.690 0.043 1 139 257 13 GLU CG C 36.522 0.000 1 140 257 13 GLU N N 124.369 0.005 1 141 258 14 ASN H H 8.133 0.000 1 142 258 14 ASN HA H 4.639 0.000 1 143 258 14 ASN HB2 H 2.885 0.007 1 144 258 14 ASN HB3 H 2.542 0.015 1 145 258 14 ASN HD21 H 7.639 0.000 2 146 258 14 ASN HD22 H 6.910 0.000 2 147 258 14 ASN CA C 54.285 0.000 1 148 258 14 ASN CB C 38.023 0.003 1 149 258 14 ASN N N 123.151 0.000 1 150 258 14 ASN ND2 N 120.248 0.000 1 151 259 15 MET H H 8.295 0.003 1 152 259 15 MET HA H 4.695 0.002 1 153 259 15 MET HB2 H 1.706 0.001 1 154 259 15 MET HB3 H 1.785 0.008 1 155 259 15 MET HG2 H 2.319 0.000 1 156 259 15 MET HG3 H 2.452 0.000 1 157 259 15 MET HE H 1.920 0.000 1 158 259 15 MET C C 174.675 0.050 1 159 259 15 MET CA C 55.153 0.025 1 160 259 15 MET CB C 38.064 0.065 1 161 259 15 MET CG C 31.434 0.091 1 162 259 15 MET CE C 17.398 0.000 1 163 259 15 MET N N 125.442 0.034 1 164 260 16 SER H H 8.332 0.008 1 165 260 16 SER HA H 5.261 0.000 1 166 260 16 SER HB2 H 3.497 0.000 2 167 260 16 SER HB3 H 3.462 0.000 2 168 260 16 SER C C 172.889 0.039 1 169 260 16 SER CA C 56.748 0.039 1 170 260 16 SER CB C 64.170 0.037 1 171 260 16 SER N N 125.417 0.022 1 172 261 17 ILE H H 8.394 0.004 1 173 261 17 ILE HA H 4.366 0.000 1 174 261 17 ILE HB H 1.401 0.000 1 175 261 17 ILE HG12 H 1.087 0.000 1 176 261 17 ILE HG13 H 1.284 0.000 1 177 261 17 ILE HG2 H 0.627 0.000 1 178 261 17 ILE HD1 H 0.694 0.000 1 179 261 17 ILE C C 173.465 0.048 1 180 261 17 ILE CA C 57.461 0.039 1 181 261 17 ILE CB C 41.882 0.046 1 182 261 17 ILE CG1 C 27.637 0.071 1 183 261 17 ILE CG2 C 17.808 0.000 1 184 261 17 ILE CD1 C 12.351 0.000 1 185 261 17 ILE N N 131.680 0.022 1 186 262 18 ASP H H 8.043 0.002 1 187 262 18 ASP HA H 4.498 0.003 1 188 262 18 ASP HB2 H 2.144 0.001 1 189 262 18 ASP HB3 H 2.419 0.001 1 190 262 18 ASP C C 174.970 0.043 1 191 262 18 ASP CA C 54.962 0.049 1 192 262 18 ASP CB C 41.518 0.070 1 193 262 18 ASP N N 132.455 0.031 1 194 263 19 GLU H H 8.058 0.002 1 195 263 19 GLU HA H 3.322 0.000 1 196 263 19 GLU HB2 H 1.677 0.000 1 197 263 19 GLU HB3 H 1.759 0.000 1 198 263 19 GLU HG2 H 2.135 0.000 1 199 263 19 GLU HG3 H 2.135 0.000 1 200 263 19 GLU C C 176.656 0.037 1 201 263 19 GLU CA C 58.351 0.038 1 202 263 19 GLU CB C 29.716 0.035 1 203 263 19 GLU CG C 36.871 0.088 1 204 263 19 GLU N N 126.424 0.031 1 205 264 20 GLY H H 9.131 0.004 1 206 264 20 GLY HA2 H 3.366 0.002 1 207 264 20 GLY HA3 H 4.196 0.000 1 208 264 20 GLY C C 174.582 0.043 1 209 264 20 GLY CA C 44.837 0.041 1 210 264 20 GLY N N 119.124 0.029 1 211 265 21 ARG H H 7.192 0.003 1 212 265 21 ARG HA H 4.377 0.002 1 213 265 21 ARG HB2 H 1.749 0.000 2 214 265 21 ARG HB3 H 1.916 0.002 2 215 265 21 ARG HG2 H 1.604 0.002 2 216 265 21 ARG HG3 H 1.446 0.003 2 217 265 21 ARG HD2 H 3.100 0.002 1 218 265 21 ARG HD3 H 3.100 0.002 1 219 265 21 ARG HE H 7.286 0.000 1 220 265 21 ARG C C 174.091 0.041 1 221 265 21 ARG CA C 55.263 0.038 1 222 265 21 ARG CB C 31.467 0.055 1 223 265 21 ARG CG C 27.891 0.051 1 224 265 21 ARG CD C 43.022 0.063 1 225 265 21 ARG N N 126.182 0.030 1 226 265 21 ARG NE N 122.286 0.094 1 227 266 22 PHE H H 7.699 0.001 1 228 266 22 PHE HA H 4.688 0.000 1 229 266 22 PHE HB2 H 2.669 0.004 1 230 266 22 PHE HB3 H 3.022 0.001 1 231 266 22 PHE HD1 H 7.026 0.004 3 232 266 22 PHE HD2 H 7.026 0.004 3 233 266 22 PHE HE1 H 6.998 0.000 3 234 266 22 PHE HE2 H 6.998 0.000 3 235 266 22 PHE HZ H 6.924 0.000 1 236 266 22 PHE C C 175.911 0.044 1 237 266 22 PHE CA C 57.132 0.026 1 238 266 22 PHE CB C 41.270 0.072 1 239 266 22 PHE CD1 C 132.372 0.000 3 240 266 22 PHE CE1 C 130.96 0.000 3 241 266 22 PHE CZ C 129.3 0.000 1 242 266 22 PHE N N 127.111 0.022 1 243 267 23 CYS H H 8.140 0.003 1 244 267 23 CYS HA H 4.282 0.000 1 245 267 23 CYS HB2 H 2.446 0.000 2 246 267 23 CYS HB3 H 2.339 0.000 2 247 267 23 CYS C C 170.233 0.000 1 248 267 23 CYS CA C 57.626 0.026 1 249 267 23 CYS CB C 30.411 0.028 1 250 267 23 CYS N N 130.194 0.033 1 251 268 24 ARG H H 8.160 0.000 1 252 268 24 ARG HA H 5.167 0.000 1 253 268 24 ARG HB2 H 1.550 0.000 2 254 268 24 ARG HB3 H 1.313 0.000 2 255 268 24 ARG HG2 H 1.451 0.001 2 256 268 24 ARG HG3 H 1.264 0.000 2 257 268 24 ARG HD2 H 3.249 0.004 2 258 268 24 ARG HD3 H 2.924 0.000 2 259 268 24 ARG HE H 8.713 0.002 1 260 268 24 ARG CA C 53.910 0.014 1 261 268 24 ARG CB C 35.114 0.001 1 262 268 24 ARG CG C 25.191 0.022 1 263 268 24 ARG CD C 44.858 0.030 1 264 268 24 ARG NE N 124.275 0.038 1 265 269 25 MET H H 8.839 0.005 1 266 269 25 MET HA H 4.518 0.000 1 267 269 25 MET HB2 H 1.996 0.005 2 268 269 25 MET HB3 H 1.733 0.006 2 269 269 25 MET HG2 H 2.301 0.000 2 270 269 25 MET HG3 H 2.206 0.000 2 271 269 25 MET HE H 1.354 0.000 1 272 269 25 MET C C 174.090 0.000 1 273 269 25 MET CA C 54.960 0.030 1 274 269 25 MET CB C 35.645 0.026 1 275 269 25 MET CG C 33.130 0.007 1 276 269 25 MET CE C 18.575 0.000 1 277 269 25 MET N N 127.757 0.040 1 278 270 26 ASP H H 8.473 0.003 1 279 270 26 ASP HA H 5.772 0.000 1 280 270 26 ASP HB2 H 2.370 0.000 1 281 270 26 ASP HB3 H 2.370 0.000 1 282 270 26 ASP CA C 53.157 0.075 1 283 270 26 ASP CB C 43.595 0.000 1 284 270 26 ASP N N 129.880 0.029 1 285 271 27 PHE H H 9.180 0.000 1 286 271 27 PHE HA H 5.014 0.000 1 287 271 27 PHE HB2 H 2.560 0.000 2 288 271 27 PHE HB3 H 2.380 0.000 2 289 271 27 PHE HD1 H 6.620 0.000 3 290 271 27 PHE HD2 H 6.620 0.000 3 291 271 27 PHE HE1 H 6.827 0.000 3 292 271 27 PHE HE2 H 6.827 0.000 3 293 271 27 PHE HZ H 6.214 0.000 1 294 271 27 PHE CA C 55.904 0.034 1 295 271 27 PHE CD1 C 131.86 0.000 3 296 271 27 PHE CE1 C 130.2 0.000 3 297 271 27 PHE N N 123.116 0.000 1 298 272 28 LYS H H 9.221 0.002 1 299 272 28 LYS HB2 H 1.719 0.000 1 300 272 28 LYS HB3 H 1.428 0.000 1 301 272 28 LYS HG2 H 1.304 0.000 2 302 272 28 LYS HG3 H 1.250 0.000 2 303 272 28 LYS HD2 H 1.467 0.000 2 304 272 28 LYS HD3 H 1.405 0.000 2 305 272 28 LYS HE2 H 2.695 0.000 2 306 272 28 LYS HE3 H 2.661 0.000 2 307 272 28 LYS CA C 59.294 0.008 1 308 272 28 LYS CB C 38.090 0.000 1 309 272 28 LYS CG C 26.225 0.004 1 310 272 28 LYS CD C 29.855 0.004 1 311 272 28 LYS CE C 41.963 0.000 1 312 272 28 LYS N N 131.321 0.024 1 313 273 29 VAL H H 8.304 0.000 1 314 273 29 VAL HA H 4.331 0.000 1 315 273 29 VAL HB H 1.503 0.000 1 316 273 29 VAL HG1 H 0.425 0.000 2 317 273 29 VAL HG2 H 0.315 0.000 2 318 273 29 VAL C C 175.240 0.000 1 319 273 29 VAL CA C 61.020 0.067 1 320 273 29 VAL CB C 33.889 0.043 1 321 273 29 VAL CG1 C 19.660 0.000 2 322 273 29 VAL CG2 C 20.354 0.000 2 323 274 30 SER H H 8.545 0.002 1 324 274 30 SER HA H 4.647 0.003 1 325 274 30 SER HB2 H 3.684 0.005 2 326 274 30 SER HB3 H 3.483 0.002 2 327 274 30 SER C C 172.993 0.036 1 328 274 30 SER CA C 56.505 0.038 1 329 274 30 SER CB C 65.805 0.075 1 330 274 30 SER N N 129.796 0.025 1 331 275 31 GLY H H 7.712 0.001 1 332 275 31 GLY HA2 H 3.220 0.005 1 333 275 31 GLY HA3 H 3.649 0.001 1 334 275 31 GLY C C 170.984 0.047 1 335 275 31 GLY CA C 45.099 0.042 1 336 275 31 GLY N N 115.009 0.032 1 337 276 32 LEU H H 7.668 0.003 1 338 276 32 LEU HA H 4.301 0.000 1 339 276 32 LEU HB2 H 1.255 0.000 1 340 276 32 LEU HB3 H 1.316 0.000 1 341 276 32 LEU HG H 1.258 0.005 1 342 276 32 LEU HD1 H 0.665 0.001 1 343 276 32 LEU HD2 H 0.673 0.000 1 344 276 32 LEU C C 173.812 0.000 1 345 276 32 LEU CA C 52.370 0.031 1 346 276 32 LEU CB C 45.554 0.054 1 347 276 32 LEU CG C 27.016 0.011 1 348 276 32 LEU CD1 C 24.328 0.000 1 349 276 32 LEU CD2 C 25.177 0.000 1 350 276 32 LEU N N 129.727 0.027 1 351 277 33 PRO HA H 4.416 0.006 1 352 277 33 PRO HB2 H 1.875 0.001 1 353 277 33 PRO HB3 H 2.344 0.004 1 354 277 33 PRO HG2 H 1.757 0.000 1 355 277 33 PRO HG3 H 1.726 0.000 1 356 277 33 PRO HD2 H 3.034 0.000 1 357 277 33 PRO HD3 H 3.483 0.000 1 358 277 33 PRO CA C 62.576 0.066 1 359 277 33 PRO CB C 35.012 0.078 1 360 277 33 PRO CG C 26.197 0.061 1 361 277 33 PRO CD C 50.203 0.044 1 362 278 34 ALA H H 8.598 0.002 1 363 278 34 ALA HA H 4.153 0.004 1 364 278 34 ALA HB H 1.233 0.001 1 365 278 34 ALA CA C 50.822 0.034 1 366 278 34 ALA CB C 17.462 0.000 1 367 278 34 ALA N N 131.518 0.034 1 368 279 35 PRO HA H 4.206 0.006 1 369 279 35 PRO HB2 H 1.418 0.000 1 370 279 35 PRO HB3 H 1.490 0.000 1 371 279 35 PRO HG2 H 1.326 0.000 1 372 279 35 PRO HG3 H 1.510 0.000 1 373 279 35 PRO HD2 H 3.513 0.000 2 374 279 35 PRO HD3 H 3.392 0.000 2 375 279 35 PRO C C 175.701 0.038 1 376 279 35 PRO CA C 62.628 0.047 1 377 279 35 PRO CB C 33.069 0.075 1 378 279 35 PRO CG C 27.473 0.076 1 379 279 35 PRO CD C 50.919 0.051 1 380 280 36 ASP H H 8.621 0.003 1 381 280 36 ASP HA H 4.659 0.001 1 382 280 36 ASP HB2 H 2.535 0.005 2 383 280 36 ASP HB3 H 2.395 0.001 2 384 280 36 ASP C C 176.057 0.000 1 385 280 36 ASP CA C 54.307 0.028 1 386 280 36 ASP CB C 42.741 0.023 1 387 280 36 ASP N N 127.555 0.029 1 388 281 37 VAL H H 8.635 0.000 1 389 281 37 VAL HA H 4.938 0.000 1 390 281 37 VAL HB H 1.677 0.000 1 391 281 37 VAL HG1 H 0.600 0.000 2 392 281 37 VAL HG2 H 0.469 0.000 2 393 281 37 VAL CA C 61.135 0.037 1 394 281 37 VAL CB C 34.579 0.000 1 395 281 37 VAL CG1 C 20.784 0.000 2 396 281 37 VAL CG2 C 21.697 0.000 2 397 282 38 SER H H 8.591 0.003 1 398 282 38 SER HA H 4.518 0.001 1 399 282 38 SER HB2 H 3.529 0.000 2 400 282 38 SER HB3 H 3.439 0.000 2 401 282 38 SER CA C 57.540 0.048 1 402 282 38 SER CB C 66.530 0.001 1 403 282 38 SER N N 128.264 0.022 1 404 283 39 TRP H H 8.426 0.000 1 405 283 39 TRP HA H 5.297 0.001 1 406 283 39 TRP HB2 H 2.809 0.000 1 407 283 39 TRP HB3 H 2.684 0.002 1 408 283 39 TRP HD1 H 7.006 0.003 1 409 283 39 TRP HE1 H 10.504 0.000 1 410 283 39 TRP HE3 H 7.282 0.000 1 411 283 39 TRP HZ2 H 7.234 0.004 1 412 283 39 TRP HZ3 H 6.600 0.000 1 413 283 39 TRP HH2 H 6.820 0.001 1 414 283 39 TRP CA C 56.298 0.000 1 415 283 39 TRP CB C 33.153 0.035 1 416 283 39 TRP CD1 C 126.284 0.000 1 417 283 39 TRP CE3 C 119.866 0.000 1 418 283 39 TRP CZ2 C 115.123 0.044 1 419 283 39 TRP CZ3 C 121.376 0.000 1 420 283 39 TRP CH2 C 124.228 0.000 1 421 283 39 TRP N N 127.698 0.000 1 422 284 40 TYR H H 9.373 0.000 1 423 284 40 TYR HA H 4.903 0.004 1 424 284 40 TYR HB2 H 2.570 0.010 1 425 284 40 TYR HB3 H 2.297 0.003 1 426 284 40 TYR HD1 H 6.530 0.004 3 427 284 40 TYR HD2 H 6.530 0.004 3 428 284 40 TYR HE1 H 6.452 0.001 3 429 284 40 TYR HE2 H 6.452 0.001 3 430 284 40 TYR C C 174.148 0.027 1 431 284 40 TYR CA C 56.849 0.053 1 432 284 40 TYR CB C 42.754 0.104 1 433 284 40 TYR CD1 C 132.711 0.000 3 434 284 40 TYR CE1 C 118.222 0.000 3 435 284 40 TYR N N 125.437 0.000 1 436 285 41 LEU H H 8.898 0.004 1 437 285 41 LEU HA H 4.255 0.002 1 438 285 41 LEU HB2 H 1.275 0.004 2 439 285 41 LEU HB3 H 0.601 0.002 2 440 285 41 LEU HG H 0.934 0.003 1 441 285 41 LEU HD1 H -0.187 0.003 1 442 285 41 LEU HD2 H 0.601 0.001 1 443 285 41 LEU C C 176.606 0.041 1 444 285 41 LEU CA C 53.659 0.060 1 445 285 41 LEU CB C 43.740 0.083 1 446 285 41 LEU CG C 27.348 0.063 1 447 285 41 LEU CD1 C 21.210 0.051 1 448 285 41 LEU CD2 C 25.473 0.000 1 449 285 41 LEU N N 129.512 0.024 1 450 286 42 ASN H H 9.454 0.002 1 451 286 42 ASN HA H 4.221 0.005 1 452 286 42 ASN HB2 H 2.684 0.001 1 453 286 42 ASN HB3 H 2.853 0.001 1 454 286 42 ASN HD21 H 7.605 0.000 2 455 286 42 ASN HD22 H 6.845 0.000 2 456 286 42 ASN C C 175.692 0.040 1 457 286 42 ASN CA C 54.239 0.028 1 458 286 42 ASN CB C 37.331 0.062 1 459 286 42 ASN N N 134.097 0.026 1 460 286 42 ASN ND2 N 120.553 0.000 1 461 287 43 GLY H H 8.709 0.001 1 462 287 43 GLY HA2 H 3.356 0.002 1 463 287 43 GLY HA3 H 3.995 0.001 1 464 287 43 GLY C C 173.786 0.040 1 465 287 43 GLY CA C 45.450 0.033 1 466 287 43 GLY N N 108.807 0.022 1 467 288 44 ARG H H 7.902 0.003 1 468 288 44 ARG HA H 4.697 0.008 1 469 288 44 ARG HB2 H 1.770 0.007 2 470 288 44 ARG HB3 H 1.727 0.005 2 471 288 44 ARG HG2 H 1.518 0.001 1 472 288 44 ARG HG3 H 1.518 0.001 1 473 288 44 ARG HD2 H 3.075 0.001 1 474 288 44 ARG HD3 H 3.075 0.001 1 475 288 44 ARG HE H 7.068 0.002 1 476 288 44 ARG C C 175.799 0.037 1 477 288 44 ARG CA C 54.658 0.075 1 478 288 44 ARG CB C 32.436 0.070 1 479 288 44 ARG CG C 27.268 0.064 1 480 288 44 ARG CD C 43.525 0.064 1 481 288 44 ARG N N 127.837 0.022 1 482 288 44 ARG NE N 122.109 0.001 1 483 289 45 THR H H 8.539 0.001 1 484 289 45 THR HA H 3.763 0.000 1 485 289 45 THR HB H 3.766 0.004 1 486 289 45 THR HG2 H 0.899 0.002 1 487 289 45 THR C C 174.692 0.043 1 488 289 45 THR CA C 63.977 0.052 1 489 289 45 THR CB C 69.706 0.051 1 490 289 45 THR CG2 C 21.980 0.076 1 491 289 45 THR N N 126.100 0.023 1 492 290 46 VAL H H 8.033 0.004 1 493 290 46 VAL HA H 3.647 0.006 1 494 290 46 VAL HB H 1.574 0.005 1 495 290 46 VAL HG1 H 0.723 0.007 2 496 290 46 VAL HG2 H 0.370 0.008 2 497 290 46 VAL C C 174.672 0.023 1 498 290 46 VAL CA C 62.458 0.056 1 499 290 46 VAL CB C 32.500 0.060 1 500 290 46 VAL CG1 C 22.657 0.048 2 501 290 46 VAL CG2 C 19.956 0.072 2 502 290 46 VAL N N 134.795 0.017 1 503 291 47 GLN H H 8.124 0.002 1 504 291 47 GLN HA H 4.281 0.004 1 505 291 47 GLN HB2 H 1.663 0.001 1 506 291 47 GLN HB3 H 1.889 0.002 1 507 291 47 GLN HG2 H 2.135 0.000 1 508 291 47 GLN HG3 H 2.135 0.000 1 509 291 47 GLN HE21 H 7.378 0.000 2 510 291 47 GLN HE22 H 6.712 0.000 2 511 291 47 GLN C C 175.398 0.037 1 512 291 47 GLN CA C 54.235 0.042 1 513 291 47 GLN CB C 30.283 0.032 1 514 291 47 GLN CG C 33.865 0.093 1 515 291 47 GLN N N 132.792 0.043 1 516 291 47 GLN NE2 N 118.950 0.000 1 517 292 48 SER H H 8.280 0.001 1 518 292 48 SER HA H 4.308 0.003 1 519 292 48 SER HB2 H 3.883 0.000 2 520 292 48 SER HB3 H 3.837 0.000 2 521 292 48 SER C C 174.304 0.040 1 522 292 48 SER CA C 58.222 0.050 1 523 292 48 SER CB C 63.719 0.055 1 524 292 48 SER N N 123.481 0.021 1 525 293 49 ASP H H 9.050 0.004 1 526 293 49 ASP HA H 4.482 0.003 1 527 293 49 ASP HB2 H 3.041 0.005 2 528 293 49 ASP HB3 H 2.825 0.004 2 529 293 49 ASP C C 176.099 0.050 1 530 293 49 ASP CA C 53.668 0.033 1 531 293 49 ASP CB C 40.100 0.058 1 532 293 49 ASP N N 131.157 0.029 1 533 294 50 ASP H H 8.324 0.002 1 534 294 50 ASP HA H 4.167 0.000 1 535 294 50 ASP HB2 H 2.503 0.001 2 536 294 50 ASP HB3 H 2.425 0.000 2 537 294 50 ASP C C 176.520 0.034 1 538 294 50 ASP CA C 57.367 0.067 1 539 294 50 ASP CB C 40.226 0.029 1 540 294 50 ASP N N 122.206 0.029 1 541 295 51 LEU H H 7.749 0.003 1 542 295 51 LEU HA H 4.281 0.005 1 543 295 51 LEU HB2 H 1.234 0.006 1 544 295 51 LEU HB3 H 1.367 0.005 1 545 295 51 LEU HG H 1.397 0.000 1 546 295 51 LEU HD1 H 0.711 0.000 2 547 295 51 LEU HD2 H 0.661 0.029 2 548 295 51 LEU C C 175.716 0.068 1 549 295 51 LEU CA C 54.407 0.064 1 550 295 51 LEU CB C 43.849 0.049 1 551 295 51 LEU CG C 27.253 0.000 1 552 295 51 LEU CD1 C 25.243 0.000 2 553 295 51 LEU CD2 C 23.271 0.000 2 554 295 51 LEU N N 121.836 0.030 1 555 296 52 HIS H H 7.548 0.005 1 556 296 52 HIS HA H 5.091 0.003 1 557 296 52 HIS HB2 H 2.915 0.000 2 558 296 52 HIS HB3 H 2.046 0.001 2 559 296 52 HIS HD2 H 6.434 0.006 1 560 296 52 HIS HE1 H 8.473 0.000 1 561 296 52 HIS C C 172.683 0.047 1 562 296 52 HIS CA C 54.900 0.045 1 563 296 52 HIS CB C 28.894 0.084 1 564 296 52 HIS CD2 C 118.784 0.000 1 565 296 52 HIS CE1 C 136.21 0.000 1 566 296 52 HIS N N 126.326 0.027 1 567 297 53 LYS H H 8.515 0.004 1 568 297 53 LYS HA H 4.608 0.001 1 569 297 53 LYS HB2 H 1.526 0.001 1 570 297 53 LYS HB3 H 1.359 0.003 1 571 297 53 LYS HG2 H 1.140 0.000 1 572 297 53 LYS HG3 H 1.140 0.000 1 573 297 53 LYS HD2 H 1.503 0.000 1 574 297 53 LYS HD3 H 1.354 0.003 1 575 297 53 LYS HE2 H 2.765 0.000 2 576 297 53 LYS HE3 H 2.688 0.000 2 577 297 53 LYS C C 174.797 0.000 1 578 297 53 LYS CA C 54.303 0.041 1 579 297 53 LYS CB C 35.705 0.024 1 580 297 53 LYS CG C 24.905 0.000 1 581 297 53 LYS CD C 29.128 0.057 1 582 297 53 LYS CE C 42.584 0.003 1 583 297 53 LYS N N 127.067 0.026 1 584 298 54 MET H H 8.379 0.002 1 585 298 54 MET HA H 5.091 0.000 1 586 298 54 MET HB2 H 2.039 0.000 2 587 298 54 MET HB3 H 1.780 0.000 2 588 298 54 MET HG2 H 2.465 0.000 2 589 298 54 MET HG3 H 2.048 0.000 2 590 298 54 MET HE H 1.656 0.000 1 591 298 54 MET CA C 55.427 0.027 1 592 298 54 MET CB C 34.100 0.000 1 593 298 54 MET CG C 34.212 0.002 1 594 298 54 MET CE C 18.529 0.000 1 595 298 54 MET N N 128.992 0.007 1 596 299 55 ILE H H 8.279 0.000 1 597 299 55 ILE HA H 4.602 0.000 1 598 299 55 ILE HB H 1.611 0.000 1 599 299 55 ILE HG12 H 1.159 0.000 2 600 299 55 ILE HG13 H 0.716 0.000 2 601 299 55 ILE HG2 H 0.627 0.000 1 602 299 55 ILE HD1 H 0.559 0.000 1 603 299 55 ILE CA C 59.130 0.000 1 604 299 55 ILE CB C 42.747 0.000 1 605 299 55 ILE CG1 C 26.575 0.004 1 606 299 55 ILE CG2 C 17.808 0.000 1 607 299 55 ILE CD1 C 13.565 0.000 1 608 300 56 VAL H H 9.227 0.000 1 609 300 56 VAL HA H 4.912 0.000 1 610 300 56 VAL HB H 1.712 0.000 1 611 300 56 VAL HG1 H 0.465 0.000 2 612 300 56 VAL HG2 H 0.213 0.000 2 613 300 56 VAL CA C 59.226 0.000 1 614 300 56 VAL CB C 36.406 0.000 1 615 300 56 VAL CG1 C 19.729 0.000 2 616 300 56 VAL CG2 C 21.121 0.000 2 617 301 57 SER H H 8.794 0.000 1 618 301 57 SER HA H 4.575 0.005 1 619 301 57 SER HB2 H 3.982 0.008 2 620 301 57 SER HB3 H 3.718 0.004 2 621 301 57 SER CA C 56.558 0.001 1 622 301 57 SER CB C 65.617 0.001 1 623 301 57 SER N N 128.893 0.000 1 624 302 58 GLU HA H 4.013 0.000 1 625 302 58 GLU HB2 H 1.935 0.000 2 626 302 58 GLU HB3 H 1.900 0.000 2 627 302 58 GLU HG2 H 2.141 0.000 1 628 302 58 GLU HG3 H 2.141 0.000 1 629 302 58 GLU CA C 58.165 0.000 1 630 302 58 GLU CB C 29.508 0.002 1 631 302 58 GLU CG C 36.233 0.000 1 632 303 59 LYS HA H 4.114 0.002 1 633 303 59 LYS HB2 H 1.866 0.005 2 634 303 59 LYS HB3 H 1.470 0.001 2 635 303 59 LYS HG2 H 1.262 0.000 2 636 303 59 LYS HG3 H 1.188 0.000 2 637 303 59 LYS HD2 H 1.495 0.000 2 638 303 59 LYS HD3 H 1.450 0.000 2 639 303 59 LYS HE2 H 2.800 0.000 1 640 303 59 LYS HE3 H 2.800 0.000 1 641 303 59 LYS C C 176.755 0.000 1 642 303 59 LYS CA C 55.913 0.027 1 643 303 59 LYS CB C 31.679 0.048 1 644 303 59 LYS CG C 25.404 0.064 1 645 303 59 LYS CD C 28.933 0.002 1 646 303 59 LYS CE C 42.165 0.000 1 647 304 60 GLY H H 7.813 0.009 1 648 304 60 GLY HA2 H 4.037 0.004 2 649 304 60 GLY HA3 H 3.411 0.008 2 650 304 60 GLY C C 173.480 0.052 1 651 304 60 GLY CA C 45.955 0.041 1 652 304 60 GLY N N 113.597 0.029 1 653 305 61 LEU H H 7.253 0.004 1 654 305 61 LEU HA H 4.396 0.002 1 655 305 61 LEU HB2 H 1.626 0.001 2 656 305 61 LEU HB3 H 1.034 0.005 2 657 305 61 LEU HG H 1.203 0.002 1 658 305 61 LEU HD1 H 0.631 0.000 2 659 305 61 LEU HD2 H 0.574 0.000 2 660 305 61 LEU CA C 54.825 0.031 1 661 305 61 LEU CB C 43.099 0.055 1 662 305 61 LEU CG C 26.880 0.036 1 663 305 61 LEU CD1 C 24.039 0.000 2 664 305 61 LEU CD2 C 25.371 0.000 2 665 305 61 LEU N N 128.081 0.022 1 666 306 62 HIS H H 8.294 0.000 1 667 306 62 HIS HD2 H 6.441 0.000 1 668 306 62 HIS HE1 H 7.651 0.000 1 669 306 62 HIS CD2 C 118.78 0.000 1 670 306 62 HIS CE1 C 137.28 0.000 1 671 306 62 HIS N N 130.344 0.000 1 672 307 63 SER HA H 5.980 0.000 1 673 307 63 SER HB2 H 3.544 0.000 2 674 307 63 SER HB3 H 3.034 0.000 2 675 307 63 SER CA C 57.517 0.000 1 676 307 63 SER CB C 66.760 0.000 1 677 308 64 LEU H H 8.827 0.000 1 678 308 64 LEU HA H 4.657 0.000 1 679 308 64 LEU HB2 H 0.969 0.002 2 680 308 64 LEU HB3 H 0.186 0.000 2 681 308 64 LEU HG H 0.202 0.000 1 682 308 64 LEU HD1 H -0.283 0.000 2 683 308 64 LEU HD2 H -0.820 0.000 2 684 308 64 LEU C C 174.337 0.000 1 685 308 64 LEU CA C 54.386 0.091 1 686 308 64 LEU CB C 42.678 0.006 1 687 308 64 LEU CG C 26.225 0.000 1 688 308 64 LEU CD1 C 22.367 0.000 2 689 308 64 LEU CD2 C 24.668 0.000 2 690 309 65 ILE H H 9.009 0.002 1 691 309 65 ILE HA H 3.880 0.001 1 692 309 65 ILE HB H 1.408 0.003 1 693 309 65 ILE HG12 H 1.137 0.002 2 694 309 65 ILE HG13 H 0.710 0.003 2 695 309 65 ILE HG2 H 0.484 0.002 1 696 309 65 ILE HD1 H 0.612 0.000 1 697 309 65 ILE C C 173.963 0.012 1 698 309 65 ILE CA C 60.296 0.035 1 699 309 65 ILE CB C 40.727 0.071 1 700 309 65 ILE CG1 C 28.094 0.019 1 701 309 65 ILE CG2 C 18.084 0.000 1 702 309 65 ILE CD1 C 13.168 0.000 1 703 309 65 ILE N N 133.046 0.031 1 704 310 66 PHE H H 8.508 0.006 1 705 310 66 PHE HA H 4.367 0.004 1 706 310 66 PHE HB2 H 2.768 0.003 1 707 310 66 PHE HB3 H 2.202 0.001 1 708 310 66 PHE HD1 H 6.614 0.003 3 709 310 66 PHE HD2 H 6.614 0.003 3 710 310 66 PHE HE1 H 6.617 0.000 3 711 310 66 PHE HE2 H 6.617 0.000 3 712 310 66 PHE HZ H 6.256 0.001 1 713 310 66 PHE C C 174.555 0.044 1 714 310 66 PHE CA C 54.878 0.037 1 715 310 66 PHE CB C 38.819 0.075 1 716 310 66 PHE CD1 C 131.859 0.000 3 717 310 66 PHE CE1 C 131.859 0.000 3 718 310 66 PHE CZ C 129.58 0.020 1 719 310 66 PHE N N 132.294 0.039 1 720 311 67 GLU H H 7.879 0.008 1 721 311 67 GLU HA H 4.025 0.001 1 722 311 67 GLU HB2 H 1.564 0.001 1 723 311 67 GLU HB3 H 2.014 0.005 1 724 311 67 GLU HG2 H 1.901 0.001 1 725 311 67 GLU HG3 H 2.236 0.000 1 726 311 67 GLU C C 177.819 0.048 1 727 311 67 GLU CA C 59.266 0.034 1 728 311 67 GLU CB C 30.421 0.033 1 729 311 67 GLU CG C 35.212 0.079 1 730 311 67 GLU N N 127.092 0.034 1 731 312 68 VAL H H 7.428 0.007 1 732 312 68 VAL HA H 3.402 0.005 1 733 312 68 VAL HB H 1.781 0.003 1 734 312 68 VAL HG1 H 0.634 0.000 2 735 312 68 VAL HG2 H 0.651 0.000 2 736 312 68 VAL C C 173.921 0.024 1 737 312 68 VAL CA C 61.444 0.067 1 738 312 68 VAL CB C 34.790 0.069 1 739 312 68 VAL CG1 C 21.393 0.042 2 740 312 68 VAL CG2 C 20.610 0.065 2 741 312 68 VAL N N 120.315 0.031 1 742 313 69 VAL H H 8.233 0.003 1 743 313 69 VAL HA H 3.829 0.002 1 744 313 69 VAL HB H 1.613 0.002 1 745 313 69 VAL HG1 H 0.527 0.000 1 746 313 69 VAL HG2 H 0.503 0.000 1 747 313 69 VAL C C 175.123 0.051 1 748 313 69 VAL CA C 63.200 0.064 1 749 313 69 VAL CB C 32.836 0.044 1 750 313 69 VAL CG1 C 23.456 0.000 1 751 313 69 VAL CG2 C 24.042 0.000 1 752 313 69 VAL N N 132.928 0.037 1 753 314 70 ARG H H 9.259 0.004 1 754 314 70 ARG HA H 4.776 0.005 1 755 314 70 ARG HB2 H 1.895 0.003 1 756 314 70 ARG HB3 H 1.567 0.004 1 757 314 70 ARG HG2 H 1.604 0.000 1 758 314 70 ARG HG3 H 1.563 0.000 1 759 314 70 ARG HD2 H 3.005 0.000 1 760 314 70 ARG HD3 H 3.074 0.000 1 761 314 70 ARG C C 177.491 0.048 1 762 314 70 ARG CA C 53.728 0.036 1 763 314 70 ARG CB C 34.282 0.060 1 764 314 70 ARG CG C 26.707 0.067 1 765 314 70 ARG CD C 43.484 0.070 1 766 314 70 ARG N N 133.209 0.038 1 767 315 71 ALA H H 9.059 0.003 1 768 315 71 ALA HA H 3.676 0.004 1 769 315 71 ALA HB H 1.286 0.002 1 770 315 71 ALA C C 180.122 0.040 1 771 315 71 ALA CA C 56.356 0.036 1 772 315 71 ALA CB C 17.923 0.068 1 773 315 71 ALA N N 131.839 0.026 1 774 316 72 SER H H 7.735 0.003 1 775 316 72 SER HA H 4.046 0.001 1 776 316 72 SER HB2 H 3.914 0.002 2 777 316 72 SER HB3 H 3.639 0.005 2 778 316 72 SER C C 175.495 0.042 1 779 316 72 SER CA C 60.037 0.039 1 780 316 72 SER CB C 62.381 0.022 1 781 316 72 SER N N 115.841 0.034 1 782 317 73 ASP H H 8.175 0.003 1 783 317 73 ASP HA H 4.644 0.001 1 784 317 73 ASP HB2 H 2.696 0.008 2 785 317 73 ASP HB3 H 2.607 0.010 2 786 317 73 ASP C C 176.176 0.043 1 787 317 73 ASP CA C 55.305 0.045 1 788 317 73 ASP CB C 42.572 0.038 1 789 317 73 ASP N N 126.327 0.028 1 790 318 74 ALA H H 7.339 0.002 1 791 318 74 ALA HA H 4.013 0.000 1 792 318 74 ALA HB H 1.427 0.001 1 793 318 74 ALA C C 176.813 0.034 1 794 318 74 ALA CA C 53.570 0.037 1 795 318 74 ALA CB C 20.548 0.085 1 796 318 74 ALA N N 127.859 0.030 1 797 319 75 GLY H H 8.797 0.003 1 798 319 75 GLY HA2 H 3.599 0.001 1 799 319 75 GLY HA3 H 4.239 0.008 1 800 319 75 GLY C C 170.102 0.045 1 801 319 75 GLY CA C 45.105 0.041 1 802 319 75 GLY N N 114.261 0.037 1 803 320 76 ALA H H 7.621 0.003 1 804 320 76 ALA HA H 4.521 0.001 1 805 320 76 ALA HB H 1.143 0.003 1 806 320 76 ALA C C 176.291 0.052 1 807 320 76 ALA CA C 51.158 0.036 1 808 320 76 ALA CB C 19.242 0.051 1 809 320 76 ALA N N 129.042 0.021 1 810 321 77 TYR H H 9.406 0.004 1 811 321 77 TYR HA H 5.237 0.000 1 812 321 77 TYR HB2 H 3.229 0.000 1 813 321 77 TYR HB3 H 2.835 0.000 1 814 321 77 TYR HD1 H 6.893 0.000 3 815 321 77 TYR HD2 H 6.893 0.000 3 816 321 77 TYR HE1 H 6.584 0.000 3 817 321 77 TYR HE2 H 6.584 0.000 3 818 321 77 TYR HH H 10.53 0.000 1 819 321 77 TYR C C 175.676 0.000 1 820 321 77 TYR CA C 57.779 0.022 1 821 321 77 TYR CB C 40.623 0.064 1 822 321 77 TYR CD1 C 132.506 0.000 3 823 321 77 TYR CE1 C 118.212 0.000 3 824 321 77 TYR N N 132.635 0.023 1 825 322 78 ALA H H 9.084 0.000 1 826 322 78 ALA HA H 5.031 0.000 1 827 322 78 ALA HB H 0.972 0.000 1 828 322 78 ALA CA C 50.120 0.000 1 829 322 78 ALA CB C 21.653 0.000 1 830 322 78 ALA N N 130.291 0.000 1 831 323 79 CYS H H 7.932 0.000 1 832 323 79 CYS HA H 4.037 0.000 1 833 323 79 CYS C C 173.727 0.000 1 834 323 79 CYS CA C 56.345 0.065 1 835 324 80 VAL H H 8.671 0.002 1 836 324 80 VAL HA H 4.596 0.000 1 837 324 80 VAL HB H 1.766 0.005 1 838 324 80 VAL HG1 H 0.593 0.004 2 839 324 80 VAL HG2 H 0.450 0.000 2 840 324 80 VAL C C 174.904 0.057 1 841 324 80 VAL CA C 60.907 0.063 1 842 324 80 VAL CB C 34.334 0.001 1 843 324 80 VAL CG1 C 20.784 0.000 2 844 324 80 VAL N N 135.079 0.028 1 845 325 81 ALA H H 9.107 0.003 1 846 325 81 ALA HA H 5.220 0.003 1 847 325 81 ALA HB H 0.633 0.001 1 848 325 81 ALA C C 175.446 0.043 1 849 325 81 ALA CA C 49.197 0.059 1 850 325 81 ALA CB C 22.479 0.061 1 851 325 81 ALA N N 136.369 0.035 1 852 326 82 LYS H H 8.734 0.003 1 853 326 82 LYS HA H 5.021 0.003 1 854 326 82 LYS HB2 H 1.609 0.004 2 855 326 82 LYS HB3 H 1.429 0.006 2 856 326 82 LYS HG2 H 1.226 0.004 2 857 326 82 LYS HG3 H 1.117 0.006 2 858 326 82 LYS HD2 H 1.410 0.000 1 859 326 82 LYS HD3 H 1.410 0.000 1 860 326 82 LYS HE2 H 2.681 0.007 1 861 326 82 LYS HE3 H 2.681 0.007 1 862 326 82 LYS C C 175.054 0.040 1 863 326 82 LYS CA C 55.451 0.034 1 864 326 82 LYS CB C 37.852 0.052 1 865 326 82 LYS CG C 25.150 0.079 1 866 326 82 LYS CD C 29.694 0.053 1 867 326 82 LYS CE C 42.209 0.072 1 868 326 82 LYS N N 128.038 0.029 1 869 327 83 ASN H H 8.949 0.004 1 870 327 83 ASN HA H 4.624 0.003 1 871 327 83 ASN HB2 H 2.409 0.002 1 872 327 83 ASN HB3 H 2.951 0.003 1 873 327 83 ASN HD21 H 7.868 0.000 2 874 327 83 ASN HD22 H 6.938 0.000 2 875 327 83 ASN C C 176.409 0.048 1 876 327 83 ASN CA C 51.838 0.033 1 877 327 83 ASN CB C 40.927 0.056 1 878 327 83 ASN N N 128.769 0.026 1 879 327 83 ASN ND2 N 114.179 0.004 1 880 328 84 ARG H H 8.203 0.002 1 881 328 84 ARG HA H 3.917 0.003 1 882 328 84 ARG HB2 H 1.670 0.000 2 883 328 84 ARG HB3 H 1.598 0.003 2 884 328 84 ARG HG2 H 1.404 0.002 1 885 328 84 ARG HG3 H 1.404 0.002 1 886 328 84 ARG HD2 H 3.003 0.002 1 887 328 84 ARG HD3 H 3.003 0.002 1 888 328 84 ARG HE H 7.194 0.002 1 889 328 84 ARG C C 175.820 0.038 1 890 328 84 ARG CA C 58.250 0.035 1 891 328 84 ARG CB C 29.985 0.078 1 892 328 84 ARG CG C 26.611 0.064 1 893 328 84 ARG CD C 43.510 0.070 1 894 328 84 ARG N N 121.021 0.033 1 895 328 84 ARG NE N 122.485 0.030 1 896 329 85 ALA H H 7.599 0.008 1 897 329 85 ALA HA H 4.279 0.007 1 898 329 85 ALA HB H 1.048 0.003 1 899 329 85 ALA C C 177.261 0.044 1 900 329 85 ALA CA C 51.905 0.033 1 901 329 85 ALA CB C 19.637 0.066 1 902 329 85 ALA N N 125.074 3.851 1 903 330 86 GLY H H 7.624 0.004 1 904 330 86 GLY HA2 H 3.806 0.001 1 905 330 86 GLY HA3 H 4.164 0.002 1 906 330 86 GLY C C 169.646 0.037 1 907 330 86 GLY CA C 46.012 0.039 1 908 330 86 GLY N N 112.891 0.022 1 909 331 87 GLU H H 8.213 0.002 1 910 331 87 GLU HA H 5.274 0.004 1 911 331 87 GLU HB2 H 1.677 0.000 1 912 331 87 GLU HB3 H 1.733 0.000 1 913 331 87 GLU HG2 H 1.858 0.000 1 914 331 87 GLU HG3 H 1.858 0.000 1 915 331 87 GLU C C 174.418 0.045 1 916 331 87 GLU CA C 54.349 0.028 1 917 331 87 GLU CB C 34.615 0.046 1 918 331 87 GLU CG C 36.135 0.085 1 919 331 87 GLU N N 123.208 0.030 1 920 332 88 ALA H H 8.897 0.006 1 921 332 88 ALA HA H 4.569 0.000 1 922 332 88 ALA HB H 1.042 0.004 1 923 332 88 ALA C C 175.121 0.042 1 924 332 88 ALA CA C 51.592 0.024 1 925 332 88 ALA CB C 23.324 0.062 1 926 332 88 ALA N N 131.757 0.044 1 927 333 89 THR H H 8.521 0.002 1 928 333 89 THR HA H 5.661 0.001 1 929 333 89 THR HB H 3.710 0.005 1 930 333 89 THR HG2 H 0.813 0.006 1 931 333 89 THR C C 173.827 0.000 1 932 333 89 THR CA C 60.601 0.038 1 933 333 89 THR CB C 72.140 0.047 1 934 333 89 THR CG2 C 20.439 0.045 1 935 333 89 THR N N 121.100 0.024 1 936 334 90 PHE H H 8.603 0.000 1 937 334 90 PHE HA H 4.624 0.009 1 938 334 90 PHE HB2 H 3.330 0.004 1 939 334 90 PHE HB3 H 2.837 0.002 1 940 334 90 PHE HD1 H 7.029 0.000 3 941 334 90 PHE HD2 H 7.029 0.000 3 942 334 90 PHE HE1 H 6.700 0.000 3 943 334 90 PHE HE2 H 6.700 0.000 3 944 334 90 PHE HZ H 6.550 0.000 1 945 334 90 PHE CA C 56.618 0.007 1 946 334 90 PHE CB C 42.489 0.003 1 947 334 90 PHE CD1 C 132.37 0.000 3 948 334 90 PHE CE1 C 131.39 0.000 3 949 334 90 PHE CZ C 130.95 0.000 1 950 335 91 THR H H 8.174 0.000 1 951 335 91 THR HA H 5.445 0.002 1 952 335 91 THR HB H 3.902 0.002 1 953 335 91 THR HG2 H 0.892 0.000 1 954 335 91 THR CA C 60.110 0.026 1 955 335 91 THR CB C 71.671 0.029 1 956 335 91 THR CG2 C 21.253 0.000 1 957 336 92 VAL H H 9.158 0.000 1 958 336 92 VAL HA H 4.432 0.003 1 959 336 92 VAL HB H 1.955 0.001 1 960 336 92 VAL HG1 H 1.007 0.000 2 961 336 92 VAL HG2 H 0.880 0.000 2 962 336 92 VAL C C 171.594 0.000 1 963 336 92 VAL CA C 60.914 0.077 1 964 336 92 VAL CB C 35.760 0.000 1 965 336 92 VAL CG1 C 21.070 0.000 2 966 336 92 VAL CG2 C 21.862 0.000 2 967 336 92 VAL N N 130.220 0.000 1 968 337 93 GLN H H 8.302 0.002 1 969 337 93 GLN HA H 4.756 0.003 1 970 337 93 GLN HB2 H 1.695 0.005 1 971 337 93 GLN HB3 H 1.695 0.005 1 972 337 93 GLN HG2 H 2.151 0.003 1 973 337 93 GLN HG3 H 1.966 0.000 1 974 337 93 GLN HE21 H 7.517 0.000 2 975 337 93 GLN HE22 H 6.424 0.000 2 976 337 93 GLN C C 174.009 0.035 1 977 337 93 GLN CA C 54.672 0.033 1 978 337 93 GLN CB C 30.071 0.067 1 979 337 93 GLN CG C 33.297 0.068 1 980 337 93 GLN N N 133.412 0.030 1 981 337 93 GLN NE2 N 117.470 0.001 1 982 338 94 LEU H H 8.812 0.004 1 983 338 94 LEU HA H 4.836 0.008 1 984 338 94 LEU HB2 H 0.786 0.003 1 985 338 94 LEU HB3 H 2.045 0.003 1 986 338 94 LEU HG H 0.831 0.001 1 987 338 94 LEU HD1 H 0.305 0.001 1 988 338 94 LEU HD2 H -0.122 0.003 1 989 338 94 LEU C C 175.099 0.040 1 990 338 94 LEU CA C 53.725 0.039 1 991 338 94 LEU CB C 44.955 0.050 1 992 338 94 LEU CG C 28.043 0.023 1 993 338 94 LEU CD1 C 24.287 0.000 1 994 338 94 LEU CD2 C 25.069 0.000 1 995 338 94 LEU N N 133.816 0.032 1 996 339 95 ASP H H 8.747 0.004 1 997 339 95 ASP HA H 4.871 0.002 1 998 339 95 ASP HB2 H 2.383 0.003 1 999 339 95 ASP HB3 H 2.383 0.003 1 1000 339 95 ASP C C 174.295 0.036 1 1001 339 95 ASP CA C 53.311 0.043 1 1002 339 95 ASP CB C 42.895 0.062 1 1003 339 95 ASP N N 134.770 0.031 1 1004 340 96 VAL H H 7.745 0.002 1 1005 340 96 VAL HA H 4.653 0.001 1 1006 340 96 VAL HB H 1.612 0.004 1 1007 340 96 VAL HG1 H 0.420 0.001 2 1008 340 96 VAL HG2 H 0.378 0.002 2 1009 340 96 VAL C C 175.494 0.036 1 1010 340 96 VAL CA C 60.722 0.049 1 1011 340 96 VAL CB C 33.852 0.070 1 1012 340 96 VAL CG1 C 20.332 0.000 2 1013 340 96 VAL CG2 C 20.413 0.000 2 1014 340 96 VAL N N 128.328 0.024 1 1015 341 97 LEU H H 8.524 0.003 1 1016 341 97 LEU HA H 4.243 0.001 1 1017 341 97 LEU HB2 H 1.557 0.005 1 1018 341 97 LEU HB3 H 1.301 0.004 1 1019 341 97 LEU HG H 1.226 0.001 1 1020 341 97 LEU HD1 H 0.569 0.002 2 1021 341 97 LEU HD2 H 0.599 0.005 2 1022 341 97 LEU C C 176.052 0.048 1 1023 341 97 LEU CA C 54.086 0.027 1 1024 341 97 LEU CB C 41.446 0.041 1 1025 341 97 LEU CG C 27.261 0.000 1 1026 341 97 LEU CD1 C 23.311 0.050 2 1027 341 97 LEU CD2 C 25.082 0.071 2 1028 341 97 LEU N N 136.554 0.031 1 1029 342 98 ALA H H 8.344 0.001 1 1030 342 98 ALA HA H 4.227 0.006 1 1031 342 98 ALA HB H 1.201 0.003 1 1032 342 98 ALA C C 177.569 0.048 1 1033 342 98 ALA CA C 51.964 0.029 1 1034 342 98 ALA CB C 19.976 0.049 1 1035 342 98 ALA N N 134.558 0.022 1 1036 343 99 LYS H H 8.552 0.002 1 1037 343 99 LYS HA H 4.119 0.003 1 1038 343 99 LYS HB2 H 1.640 0.002 2 1039 343 99 LYS HB3 H 1.590 0.005 2 1040 343 99 LYS HG2 H 1.278 0.002 1 1041 343 99 LYS HG3 H 1.278 0.002 1 1042 343 99 LYS HD2 H 1.494 0.000 1 1043 343 99 LYS HD3 H 1.494 0.000 1 1044 343 99 LYS HE2 H 2.800 0.000 1 1045 343 99 LYS HE3 H 2.800 0.000 1 1046 343 99 LYS C C 175.859 0.045 1 1047 343 99 LYS CA C 56.453 0.046 1 1048 343 99 LYS CB C 33.257 0.067 1 1049 343 99 LYS CG C 24.605 0.070 1 1050 343 99 LYS CD C 29.110 0.075 1 1051 343 99 LYS CE C 42.211 0.046 1 1052 343 99 LYS N N 128.906 0.033 1 1053 344 100 GLU H H 7.920 0.001 1 1054 344 100 GLU HA H 3.930 0.006 1 1055 344 100 GLU HB2 H 1.836 0.001 2 1056 344 100 GLU HB3 H 1.696 0.003 2 1057 344 100 GLU HG2 H 2.007 0.003 1 1058 344 100 GLU HG3 H 2.007 0.003 1 1059 344 100 GLU C C 181.068 0.000 1 1060 344 100 GLU CA C 58.053 0.043 1 1061 344 100 GLU CB C 31.255 0.048 1 1062 344 100 GLU CG C 36.758 0.040 1 1063 344 100 GLU N N 134.347 0.025 1 stop_ save_