data_17653 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of the mSin3A PAH3-SAP30 SID complex ; _BMRB_accession_number 17653 _BMRB_flat_file_name bmr17653.str _Entry_type original _Submission_date 2011-05-16 _Accession_date 2011-05-16 _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 Xie Tao . . 2 He Yuan . . 3 Korkeamaki Hanna . . 4 Zhang Yongbo . . 5 Imhoff Rebecca . . 6 Lohi Olli . . 7 Radhakrishnan Ishwar . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 910 "13C chemical shifts" 699 "15N chemical shifts" 174 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-10-26 original author . stop_ _Original_release_date 2011-10-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the 30-kDa Sin3-associated protein (SAP30) in complex with the mammalian Sin3A corepressor and its role in nucleic acid binding.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21676866 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xie Tao . . 2 He Yuan . . 3 Korkeamaki Hanna . . 4 Zhang Yongbo . . 5 Imhoff Rebecca . . 6 Lohi Olli . . 7 Radhakrishnan Ishwar . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 27814 _Page_last 27824 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SAP30 and PAH3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SAP30 $entity_1 PAH3 $entity_2 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SAP30 _Molecular_mass 10546.846 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; SNAGSDDDGGDSPVQDIDTP EVDLYQLQVNTLRRYKRHFK LPTRPGLNKAQLVEIVGCHF KSIPVNEKDTLTCFIYSVRN DKNKSDLKADSGVH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 128 SER 2 129 ASN 3 130 ALA 4 131 GLY 5 132 SER 6 133 ASP 7 134 ASP 8 135 ASP 9 136 GLY 10 137 GLY 11 138 ASP 12 139 SER 13 140 PRO 14 141 VAL 15 142 GLN 16 143 ASP 17 144 ILE 18 145 ASP 19 146 THR 20 147 PRO 21 148 GLU 22 149 VAL 23 150 ASP 24 151 LEU 25 152 TYR 26 153 GLN 27 154 LEU 28 155 GLN 29 156 VAL 30 157 ASN 31 158 THR 32 159 LEU 33 160 ARG 34 161 ARG 35 162 TYR 36 163 LYS 37 164 ARG 38 165 HIS 39 166 PHE 40 167 LYS 41 168 LEU 42 169 PRO 43 170 THR 44 171 ARG 45 172 PRO 46 173 GLY 47 174 LEU 48 175 ASN 49 176 LYS 50 177 ALA 51 178 GLN 52 179 LEU 53 180 VAL 54 181 GLU 55 182 ILE 56 183 VAL 57 184 GLY 58 185 CYS 59 186 HIS 60 187 PHE 61 188 LYS 62 189 SER 63 190 ILE 64 191 PRO 65 192 VAL 66 193 ASN 67 194 GLU 68 195 LYS 69 196 ASP 70 197 THR 71 198 LEU 72 199 THR 73 200 CYS 74 201 PHE 75 202 ILE 76 203 TYR 77 204 SER 78 205 VAL 79 206 ARG 80 207 ASN 81 208 ASP 82 209 LYS 83 210 ASN 84 211 LYS 85 212 SER 86 213 ASP 87 214 LEU 88 215 LYS 89 216 ALA 90 217 ASP 91 218 SER 92 219 GLY 93 220 VAL 94 221 HIS 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 2LD7 "Solution Structure Of The Msin3a Pah3-Sap30 Sid Complex" 100.00 94 100.00 100.00 8.55e-62 DBJ BAB27273 "unnamed protein product [Mus musculus]" 96.81 220 100.00 100.00 7.90e-60 DBJ BAC40543 "unnamed protein product [Mus musculus]" 96.81 220 100.00 100.00 7.90e-60 GB AAC26007 "Sin3-associated protein [Mus musculus]" 96.81 220 100.00 100.00 7.90e-60 GB AAI32082 "Sin3 associated polypeptide [Mus musculus]" 96.81 220 100.00 100.00 7.90e-60 GB AAI32088 "Sin3 associated polypeptide [Mus musculus]" 96.81 220 100.00 100.00 7.90e-60 GB EDL28616 "sin3 associated polypeptide, isoform CRA_a [Mus musculus]" 96.81 220 100.00 100.00 7.90e-60 GB EDL28617 "sin3 associated polypeptide, isoform CRA_b [Mus musculus]" 56.38 189 98.11 100.00 7.03e-29 REF NP_068560 "histone deacetylase complex subunit SAP30 [Mus musculus]" 96.81 220 100.00 100.00 7.90e-60 REF XP_005607821 "PREDICTED: uncharacterized protein LOC100629571 [Equus caballus]" 55.32 436 98.08 100.00 8.86e-27 REF XP_006253148 "PREDICTED: LOW QUALITY PROTEIN: histone deacetylase complex subunit SAP30 isoform X2 [Rattus norvegicus]" 96.81 220 98.90 98.90 4.63e-59 REF XP_008512731 "PREDICTED: histone deacetylase complex subunit SAP30 [Equus przewalskii]" 55.32 239 98.08 100.00 3.02e-27 REF XP_008770398 "PREDICTED: histone deacetylase complex subunit SAP30 isoform X1 [Rattus norvegicus]" 96.81 220 100.00 100.00 7.90e-60 SP O88574 "RecName: Full=Histone deacetylase complex subunit SAP30; AltName: Full=30 kDa Sin3-associated polypeptide; AltName: Full=Sin3 c" 96.81 220 100.00 100.00 7.90e-60 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 8674.021 _Mol_thiol_state 'not present' _Details . _Residue_count 75 _Mol_residue_sequence ; SNASKHGVGTESLFFDKVRK ALRSAEAYENFLRCLVIFNQ EVISRAELVQLVSPFLGKFP ELFNWFKNFLGYKES ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 455 SER 2 456 ASN 3 457 ALA 4 458 SER 5 459 LYS 6 460 HIS 7 461 GLY 8 462 VAL 9 463 GLY 10 464 THR 11 465 GLU 12 466 SER 13 467 LEU 14 468 PHE 15 469 PHE 16 470 ASP 17 471 LYS 18 472 VAL 19 473 ARG 20 474 LYS 21 475 ALA 22 476 LEU 23 477 ARG 24 478 SER 25 479 ALA 26 480 GLU 27 481 ALA 28 482 TYR 29 483 GLU 30 484 ASN 31 485 PHE 32 486 LEU 33 487 ARG 34 488 CYS 35 489 LEU 36 490 VAL 37 491 ILE 38 492 PHE 39 493 ASN 40 494 GLN 41 495 GLU 42 496 VAL 43 497 ILE 44 498 SER 45 499 ARG 46 500 ALA 47 501 GLU 48 502 LEU 49 503 VAL 50 504 GLN 51 505 LEU 52 506 VAL 53 507 SER 54 508 PRO 55 509 PHE 56 510 LEU 57 511 GLY 58 512 LYS 59 513 PHE 60 514 PRO 61 515 GLU 62 516 LEU 63 517 PHE 64 518 ASN 65 519 TRP 66 520 PHE 67 521 LYS 68 522 ASN 69 523 PHE 70 524 LEU 71 525 GLY 72 526 TYR 73 527 LYS 74 528 GLU 75 529 SER 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 2LD7 "Solution Structure Of The Msin3a Pah3-Sap30 Sid Complex" 100.00 75 100.00 100.00 1.08e-45 DBJ BAD90217 "mKIAA4126 protein [Mus musculus]" 100.00 1285 97.33 100.00 1.19e-41 GB AAA69772 "Sin3A9 [Mus musculus]" 100.00 1217 97.33 100.00 1.60e-41 GB AAA69773 "Sin3A [Mus musculus]" 100.00 1207 97.33 100.00 1.33e-41 GB AAA89119 "mSin3A [Mus musculus]" 100.00 1274 97.33 100.00 1.31e-41 GB AAB01610 "transcription regulator [Mus musculus]" 100.00 1282 97.33 100.00 1.14e-41 GB AAH52716 "Sin3a protein [Mus musculus]" 100.00 1197 97.33 100.00 1.08e-41 REF NP_001102231 "paired amphipathic helix protein Sin3a [Rattus norvegicus]" 100.00 1129 97.33 100.00 7.84e-42 REF NP_001103820 "paired amphipathic helix protein Sin3a isoform 2 [Mus musculus]" 100.00 1277 97.33 100.00 1.40e-41 REF NP_001103821 "paired amphipathic helix protein Sin3a isoform 1 [Mus musculus]" 100.00 1274 97.33 100.00 1.39e-41 REF NP_035508 "paired amphipathic helix protein Sin3a isoform 1 [Mus musculus]" 100.00 1274 97.33 100.00 1.39e-41 REF XP_001491398 "PREDICTED: paired amphipathic helix protein Sin3a [Equus caballus]" 100.00 1274 97.33 100.00 9.17e-42 SP Q60520 "RecName: Full=Paired amphipathic helix protein Sin3a; AltName: Full=Histone deacetylase complex subunit Sin3a; AltName: Full=Tr" 100.00 1274 97.33 100.00 1.39e-41 TPG DAA17551 "TPA: hypothetical protein BOS_20267 [Bos taurus]" 100.00 1274 97.33 100.00 9.35e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Mouse 10090 Eukaryota Metazoa Mus musculus $entity_2 Mouse 10090 Eukaryota Metazoa Mus musculus 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 $entity_1 'recombinant technology' . Escherichia coli . pMCSG23 $entity_2 'recombinant technology' . Escherichia coli . pMCSG7 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 $entity_1 1 mM '[U-100% 13C; U-100% 15N]' $entity_2 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' $entity_2 1 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-100% 13C; U-100% 15N]' $entity_2 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' $entity_2 1 mM '[U-100% 13C; U-100% 15N]' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version 98 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_aromatic_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aromatic_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_4 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 temperature 273 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HCCH-COSY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SAP30 _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 1 128 2 ASN HA H 4.75 0.03 1 2 128 2 ASN HB2 H 2.76 0.03 2 3 128 2 ASN HB3 H 2.84 0.03 2 4 128 2 ASN HD21 H 6.89 0.03 2 5 128 2 ASN HD22 H 7.59 0.03 2 6 128 2 ASN C C 176.78 0.20 1 7 128 2 ASN CA C 55.38 0.20 1 8 128 2 ASN CB C 41.06 0.20 1 9 128 2 ASN ND2 N 113.70 0.30 1 10 129 3 ALA H H 8.40 0.03 1 11 129 3 ALA HA H 4.32 0.03 1 12 129 3 ALA HB H 1.37 0.03 1 13 129 3 ALA C C 180.01 0.20 1 14 129 3 ALA CA C 54.84 0.20 1 15 129 3 ALA CB C 21.16 0.20 1 16 129 3 ALA N N 125.26 0.30 1 17 130 4 GLY H H 8.36 0.03 1 18 130 4 GLY HA3 H 3.94 0.03 2 19 130 4 GLY C C 176.20 0.20 1 20 130 4 GLY CA C 47.35 0.20 1 21 130 4 GLY N N 109.14 0.30 1 22 131 5 SER H H 8.12 0.03 1 23 131 5 SER HA H 4.48 0.03 1 24 131 5 SER HB2 H 3.83 0.03 2 25 131 5 SER HB3 H 3.87 0.03 2 26 131 5 SER C C 176.38 0.20 1 27 131 5 SER CA C 60.17 0.20 1 28 131 5 SER CB C 66.06 0.20 1 29 131 5 SER N N 116.09 0.30 1 30 132 6 ASP H H 8.40 0.03 1 31 132 6 ASP C C 177.97 0.20 1 32 132 6 ASP CA C 56.58 0.20 1 33 132 6 ASP CB C 43.20 0.20 1 34 132 6 ASP N N 122.80 0.30 1 35 133 7 ASP H H 8.16 0.03 1 36 133 7 ASP C C 178.06 0.20 1 37 133 7 ASP CA C 56.51 0.20 1 38 133 7 ASP CB C 43.34 0.20 1 39 133 7 ASP N N 120.84 0.30 1 40 134 8 ASP H H 8.21 0.03 1 41 134 8 ASP HA H 4.58 0.03 1 42 134 8 ASP HB2 H 2.57 0.03 2 43 134 8 ASP HB3 H 2.68 0.03 2 44 134 8 ASP C C 179.00 0.20 1 45 134 8 ASP CA C 56.45 0.20 1 46 134 8 ASP CB C 43.24 0.20 1 47 134 8 ASP N N 121.60 0.30 1 48 135 9 GLY H H 8.36 0.03 1 49 135 9 GLY HA3 H 3.94 0.03 2 50 135 9 GLY C C 177.06 0.20 1 51 135 9 GLY CA C 47.70 0.20 1 52 135 9 GLY N N 109.97 0.30 1 53 136 10 GLY H H 8.25 0.03 1 54 136 10 GLY HA3 H 3.94 0.03 2 55 136 10 GLY C C 175.91 0.20 1 56 136 10 GLY CA C 47.42 0.20 1 57 136 10 GLY N N 109.50 0.30 1 58 137 11 ASP H H 8.23 0.03 1 59 137 11 ASP HA H 4.62 0.03 1 60 137 11 ASP HB2 H 2.57 0.03 2 61 137 11 ASP HB3 H 2.64 0.03 2 62 137 11 ASP C C 178.06 0.20 1 63 137 11 ASP CA C 56.10 0.20 1 64 137 11 ASP CB C 43.45 0.20 1 65 137 11 ASP N N 120.89 0.30 1 66 138 12 SER H H 8.18 0.03 1 67 138 12 SER HA H 4.72 0.03 1 68 138 12 SER HB2 H 3.78 0.03 2 69 138 12 SER HB3 H 3.83 0.03 2 70 138 12 SER C C 174.76 0.20 1 71 138 12 SER CA C 58.45 0.20 1 72 138 12 SER CB C 65.44 0.20 1 73 138 12 SER N N 117.67 0.30 1 74 139 13 PRO HA H 4.47 0.03 1 75 139 13 PRO HB2 H 1.89 0.03 2 76 139 13 PRO HB3 H 2.26 0.03 2 77 139 13 PRO HG3 H 1.98 0.03 2 78 139 13 PRO HD2 H 3.68 0.03 2 79 139 13 PRO HD3 H 3.77 0.03 2 80 139 13 PRO C C 178.92 0.20 1 81 139 13 PRO CA C 65.22 0.20 1 82 139 13 PRO CB C 34.09 0.20 1 83 139 13 PRO CG C 29.30 0.20 1 84 139 13 PRO CD C 52.77 0.20 1 85 140 14 VAL H H 8.14 0.03 1 86 140 14 VAL HA H 4.05 0.03 1 87 140 14 VAL HB H 2.03 0.03 1 88 140 14 VAL HG1 H 0.93 0.03 2 89 140 14 VAL HG2 H 0.93 0.03 2 90 140 14 VAL C C 178.06 0.20 1 91 140 14 VAL CA C 64.41 0.20 1 92 140 14 VAL CB C 34.62 0.20 1 93 140 14 VAL CG1 C 23.14 0.20 2 94 140 14 VAL CG2 C 22.50 0.20 2 95 140 14 VAL N N 121.03 0.30 1 96 141 15 GLN H H 8.34 0.03 1 97 141 15 GLN HA H 4.36 0.03 1 98 141 15 GLN HB2 H 1.94 0.03 2 99 141 15 GLN HB3 H 2.06 0.03 2 100 141 15 GLN HG3 H 2.32 0.03 2 101 141 15 GLN HE21 H 6.79 0.03 2 102 141 15 GLN HE22 H 7.48 0.03 2 103 141 15 GLN C C 177.32 0.20 1 104 141 15 GLN CA C 57.52 0.20 1 105 141 15 GLN CB C 31.96 0.20 1 106 141 15 GLN CG C 35.69 0.20 1 107 141 15 GLN N N 124.56 0.30 1 108 141 15 GLN NE2 N 112.77 0.30 1 109 142 16 ASP H H 8.35 0.03 1 110 142 16 ASP HA H 4.60 0.03 1 111 142 16 ASP HB2 H 2.55 0.03 2 112 142 16 ASP HB3 H 2.68 0.03 2 113 142 16 ASP C C 177.97 0.20 1 114 142 16 ASP CA C 56.35 0.20 1 115 142 16 ASP CB C 43.23 0.20 1 116 142 16 ASP N N 123.00 0.30 1 117 143 17 ILE H H 8.02 0.03 1 118 143 17 ILE HA H 4.20 0.03 1 119 143 17 ILE HB H 1.88 0.03 1 120 143 17 ILE HG12 H 1.42 0.03 2 121 143 17 ILE HG13 H 1.15 0.03 2 122 143 17 ILE HG2 H 0.89 0.03 1 123 143 17 ILE HD1 H 0.85 0.03 1 124 143 17 ILE C C 177.69 0.20 1 125 143 17 ILE CA C 62.99 0.20 1 126 143 17 ILE CB C 41.22 0.20 1 127 143 17 ILE CG1 C 29.02 0.20 1 128 143 17 ILE CG2 C 19.68 0.20 1 129 143 17 ILE CD1 C 15.30 0.20 1 130 143 17 ILE N N 120.51 0.30 1 131 144 18 ASP H H 8.32 0.03 1 132 144 18 ASP HA H 4.63 0.03 1 133 144 18 ASP HB2 H 2.56 0.03 2 134 144 18 ASP HB3 H 2.63 0.03 2 135 144 18 ASP C C 177.81 0.20 1 136 144 18 ASP CA C 56.34 0.20 1 137 144 18 ASP CB C 43.45 0.20 1 138 144 18 ASP N N 124.79 0.30 1 139 145 19 THR H H 8.08 0.03 1 140 145 19 THR HA H 4.58 0.03 1 141 145 19 THR HB H 4.09 0.03 1 142 145 19 THR HG2 H 1.23 0.03 1 143 145 19 THR C C 174.47 0.20 1 144 145 19 THR CA C 61.49 0.20 1 145 145 19 THR CB C 71.94 0.20 1 146 145 19 THR CG2 C 23.30 0.20 1 147 145 19 THR N N 118.30 0.30 1 148 146 20 PRO HA H 4.28 0.03 1 149 146 20 PRO HB2 H 1.06 0.03 2 150 146 20 PRO HB3 H 1.75 0.03 2 151 146 20 PRO HG3 H 1.87 0.03 2 152 146 20 PRO HD2 H 3.70 0.03 2 153 146 20 PRO HD3 H 3.79 0.03 2 154 146 20 PRO C C 176.88 0.20 1 155 146 20 PRO CA C 64.55 0.20 1 156 146 20 PRO CB C 33.43 0.20 1 157 146 20 PRO CG C 29.45 0.20 1 158 146 20 PRO CD C 52.97 0.20 1 159 147 21 GLU H H 7.75 0.03 1 160 147 21 GLU HA H 4.54 0.03 1 161 147 21 GLU HB2 H 1.76 0.03 2 162 147 21 GLU HB3 H 1.96 0.03 2 163 147 21 GLU HG3 H 2.20 0.03 2 164 147 21 GLU C C 177.75 0.20 1 165 147 21 GLU CA C 56.56 0.20 1 166 147 21 GLU CB C 34.65 0.20 1 167 147 21 GLU CG C 37.84 0.20 1 168 147 21 GLU N N 119.97 0.30 1 169 148 22 VAL H H 8.59 0.03 1 170 148 22 VAL HA H 3.91 0.03 1 171 148 22 VAL HB H 1.83 0.03 1 172 148 22 VAL HG1 H 0.97 0.03 2 173 148 22 VAL HG2 H 0.67 0.03 2 174 148 22 VAL C C 177.25 0.20 1 175 148 22 VAL CA C 64.85 0.20 1 176 148 22 VAL CB C 34.31 0.20 1 177 148 22 VAL CG1 C 23.84 0.20 2 178 148 22 VAL CG2 C 23.80 0.20 2 179 148 22 VAL N N 121.63 0.30 1 180 149 23 ASP H H 9.13 0.03 1 181 149 23 ASP HA H 4.86 0.03 1 182 149 23 ASP HB2 H 2.50 0.03 2 183 149 23 ASP HB3 H 2.89 0.03 2 184 149 23 ASP C C 178.50 0.20 1 185 149 23 ASP CA C 54.20 0.20 1 186 149 23 ASP CB C 42.29 0.20 1 187 149 23 ASP N N 128.46 0.30 1 188 150 24 LEU H H 8.37 0.03 1 189 150 24 LEU HA H 3.81 0.03 1 190 150 24 LEU HB2 H 1.10 0.03 2 191 150 24 LEU HB3 H 1.48 0.03 2 192 150 24 LEU HG H 1.24 0.03 1 193 150 24 LEU HD1 H 0.44 0.03 2 194 150 24 LEU HD2 H 0.20 0.03 2 195 150 24 LEU C C 179.34 0.20 1 196 150 24 LEU CA C 58.16 0.20 1 197 150 24 LEU CB C 43.92 0.20 1 198 150 24 LEU CG C 28.75 0.20 1 199 150 24 LEU CD1 C 27.95 0.20 2 200 150 24 LEU CD2 C 23.80 0.20 2 201 150 24 LEU N N 124.39 0.30 1 202 151 25 TYR H H 7.99 0.03 1 203 151 25 TYR HA H 3.82 0.03 1 204 151 25 TYR HB2 H 3.04 0.03 2 205 151 25 TYR HB3 H 3.20 0.03 2 206 151 25 TYR HD2 H 7.12 0.03 3 207 151 25 TYR HE2 H 6.69 0.03 3 208 151 25 TYR C C 178.31 0.20 1 209 151 25 TYR CA C 62.70 0.20 1 210 151 25 TYR CB C 39.67 0.20 1 211 151 25 TYR N N 116.55 0.30 1 212 152 26 GLN H H 7.10 0.03 1 213 152 26 GLN HA H 4.08 0.03 1 214 152 26 GLN HB2 H 1.95 0.03 2 215 152 26 GLN HB3 H 2.11 0.03 2 216 152 26 GLN HG3 H 2.33 0.03 2 217 152 26 GLN HE21 H 6.64 0.03 2 218 152 26 GLN HE22 H 7.77 0.03 2 219 152 26 GLN C C 178.91 0.20 1 220 152 26 GLN CA C 58.38 0.20 1 221 152 26 GLN CB C 31.25 0.20 1 222 152 26 GLN CG C 35.42 0.20 1 223 152 26 GLN N N 113.51 0.30 1 224 152 26 GLN NE2 N 113.16 0.30 1 225 153 27 LEU H H 7.18 0.03 1 226 153 27 LEU HA H 4.44 0.03 1 227 153 27 LEU HB2 H 1.19 0.03 2 228 153 27 LEU HB3 H 1.88 0.03 2 229 153 27 LEU HG H 1.63 0.03 1 230 153 27 LEU HD1 H 0.89 0.03 2 231 153 27 LEU HD2 H 0.75 0.03 2 232 153 27 LEU C C 178.51 0.20 1 233 153 27 LEU CA C 55.97 0.20 1 234 153 27 LEU CB C 44.42 0.20 1 235 153 27 LEU CG C 28.77 0.20 1 236 153 27 LEU CD1 C 23.95 0.20 2 237 153 27 LEU CD2 C 27.21 0.20 2 238 153 27 LEU N N 119.48 0.30 1 239 154 28 GLN H H 9.16 0.03 1 240 154 28 GLN HA H 4.25 0.03 1 241 154 28 GLN HB2 H 2.16 0.03 2 242 154 28 GLN HB3 H 2.40 0.03 2 243 154 28 GLN HG3 H 2.62 0.03 2 244 154 28 GLN HE21 H 6.95 0.03 2 245 154 28 GLN HE22 H 7.59 0.03 2 246 154 28 GLN C C 180.53 0.20 1 247 154 28 GLN CA C 57.30 0.20 1 248 154 28 GLN CB C 31.25 0.20 1 249 154 28 GLN CG C 36.44 0.20 1 250 154 28 GLN N N 119.79 0.30 1 251 154 28 GLN NE2 N 113.70 0.30 1 252 155 29 VAL H H 8.86 0.03 1 253 155 29 VAL HA H 3.61 0.03 1 254 155 29 VAL HB H 2.08 0.03 1 255 155 29 VAL HG1 H 1.04 0.03 2 256 155 29 VAL HG2 H 0.94 0.03 2 257 155 29 VAL C C 179.54 0.20 1 258 155 29 VAL CA C 69.25 0.20 1 259 155 29 VAL CB C 33.52 0.20 1 260 155 29 VAL CG1 C 24.79 0.20 2 261 155 29 VAL CG2 C 22.66 0.20 2 262 155 29 VAL N N 122.71 0.30 1 263 156 30 ASN H H 8.95 0.03 1 264 156 30 ASN HA H 4.44 0.03 1 265 156 30 ASN HB2 H 2.81 0.03 2 266 156 30 ASN HB3 H 2.88 0.03 2 267 156 30 ASN C C 180.31 0.20 1 268 156 30 ASN CA C 58.80 0.20 1 269 156 30 ASN CB C 39.62 0.20 1 270 156 30 ASN N N 117.82 0.30 1 271 157 31 THR H H 7.46 0.03 1 272 157 31 THR HA H 4.15 0.03 1 273 157 31 THR HB H 4.42 0.03 1 274 157 31 THR HG2 H 1.45 0.03 1 275 157 31 THR C C 177.72 0.20 1 276 157 31 THR CA C 68.18 0.20 1 277 157 31 THR CB C 69.88 0.20 1 278 157 31 THR CG2 C 26.02 0.20 1 279 157 31 THR N N 119.91 0.30 1 280 158 32 LEU H H 7.72 0.03 1 281 158 32 LEU HA H 3.92 0.03 1 282 158 32 LEU HB2 H 1.19 0.03 2 283 158 32 LEU HB3 H 2.07 0.03 2 284 158 32 LEU HG H 1.55 0.03 1 285 158 32 LEU HD1 H 0.67 0.03 2 286 158 32 LEU HD2 H 0.64 0.03 2 287 158 32 LEU C C 180.91 0.20 1 288 158 32 LEU CA C 60.13 0.20 1 289 158 32 LEU CB C 43.98 0.20 1 290 158 32 LEU CG C 29.11 0.20 1 291 158 32 LEU CD1 C 29.46 0.20 2 292 158 32 LEU CD2 C 24.96 0.20 2 293 158 32 LEU N N 123.74 0.30 1 294 159 33 ARG H H 8.65 0.03 1 295 159 33 ARG HA H 3.94 0.03 1 296 159 33 ARG HB3 H 1.90 0.03 2 297 159 33 ARG HG2 H 1.56 0.03 2 298 159 33 ARG HG3 H 1.87 0.03 2 299 159 33 ARG HD3 H 3.18 0.03 2 300 159 33 ARG C C 180.56 0.20 1 301 159 33 ARG CA C 62.23 0.20 1 302 159 33 ARG CB C 31.91 0.20 1 303 159 33 ARG CG C 31.21 0.20 1 304 159 33 ARG CD C 45.70 0.20 1 305 159 33 ARG N N 118.35 0.30 1 306 160 34 ARG H H 7.83 0.03 1 307 160 34 ARG HA H 4.00 0.03 1 308 160 34 ARG HB2 H 2.12 0.03 2 309 160 34 ARG HB3 H 2.23 0.03 2 310 160 34 ARG HG2 H 1.56 0.03 2 311 160 34 ARG HG3 H 1.87 0.03 2 312 160 34 ARG HD2 H 3.43 0.03 2 313 160 34 ARG HD3 H 3.49 0.03 2 314 160 34 ARG C C 180.32 0.20 1 315 160 34 ARG CA C 62.16 0.20 1 316 160 34 ARG CB C 31.79 0.20 1 317 160 34 ARG CG C 30.43 0.20 1 318 160 34 ARG CD C 45.48 0.20 1 319 160 34 ARG N N 123.22 0.30 1 320 161 35 TYR H H 8.49 0.03 1 321 161 35 TYR HA H 3.88 0.03 1 322 161 35 TYR HB3 H 2.66 0.03 2 323 161 35 TYR HD1 H 6.72 0.03 3 324 161 35 TYR HE1 H 7.23 0.03 3 325 161 35 TYR C C 179.60 0.20 1 326 161 35 TYR CA C 63.80 0.20 1 327 161 35 TYR CB C 40.20 0.20 1 328 161 35 TYR N N 122.45 0.30 1 329 162 36 LYS H H 8.21 0.03 1 330 162 36 LYS HA H 3.94 0.03 1 331 162 36 LYS HB3 H 2.11 0.03 2 332 162 36 LYS HG2 H 1.49 0.03 2 333 162 36 LYS HG3 H 1.74 0.03 2 334 162 36 LYS HD2 H 1.59 0.03 2 335 162 36 LYS HD3 H 1.67 0.03 2 336 162 36 LYS HE3 H 2.93 0.03 2 337 162 36 LYS C C 179.82 0.20 1 338 162 36 LYS CA C 62.04 0.20 1 339 162 36 LYS CB C 34.05 0.20 1 340 162 36 LYS CG C 26.75 0.20 1 341 162 36 LYS CD C 32.41 0.20 1 342 162 36 LYS CE C 44.33 0.20 1 343 162 36 LYS N N 118.95 0.30 1 344 163 37 ARG H H 8.19 0.03 1 345 163 37 ARG HA H 4.16 0.03 1 346 163 37 ARG HB3 H 1.94 0.03 2 347 163 37 ARG HG2 H 1.60 0.03 2 348 163 37 ARG HG3 H 1.82 0.03 2 349 163 37 ARG HD2 H 2.93 0.03 2 350 163 37 ARG HD3 H 3.22 0.03 2 351 163 37 ARG C C 181.50 0.20 1 352 163 37 ARG CA C 61.02 0.20 1 353 163 37 ARG CB C 32.57 0.20 1 354 163 37 ARG CG C 29.55 0.20 1 355 163 37 ARG CD C 45.49 0.20 1 356 163 37 ARG N N 119.05 0.30 1 357 164 38 HIS H H 8.83 0.03 1 358 164 38 HIS HA H 3.95 0.03 1 359 164 38 HIS HB2 H 2.61 0.03 2 360 164 38 HIS HB3 H 2.94 0.03 2 361 164 38 HIS HD2 H 6.72 0.03 1 362 164 38 HIS C C 178.95 0.20 1 363 164 38 HIS CA C 62.20 0.20 1 364 164 38 HIS CB C 32.67 0.20 1 365 164 38 HIS N N 121.77 0.30 1 366 165 39 PHE H H 7.79 0.03 1 367 165 39 PHE HA H 4.33 0.03 1 368 165 39 PHE HB2 H 2.07 0.03 2 369 165 39 PHE HB3 H 2.90 0.03 2 370 165 39 PHE HD1 H 6.96 0.03 3 371 165 39 PHE HE1 H 6.73 0.03 3 372 165 39 PHE C C 175.00 0.20 1 373 165 39 PHE CA C 60.77 0.20 1 374 165 39 PHE CB C 39.90 0.20 1 375 165 39 PHE N N 113.00 0.30 1 376 166 40 LYS H H 7.55 0.03 1 377 166 40 LYS HA H 3.84 0.03 1 378 166 40 LYS HB2 H 1.79 0.03 2 379 166 40 LYS HB3 H 2.02 0.03 2 380 166 40 LYS HG3 H 1.27 0.03 2 381 166 40 LYS HD2 H 1.59 0.03 2 382 166 40 LYS HD3 H 1.68 0.03 2 383 166 40 LYS HE3 H 2.94 0.03 2 384 166 40 LYS C C 177.97 0.20 1 385 166 40 LYS CA C 58.88 0.20 1 386 166 40 LYS CB C 30.71 0.20 1 387 166 40 LYS CG C 26.68 0.20 1 388 166 40 LYS CD C 31.07 0.20 1 389 166 40 LYS CE C 44.38 0.20 1 390 166 40 LYS N N 117.97 0.30 1 391 167 41 LEU H H 8.27 0.03 1 392 167 41 LEU HA H 4.54 0.03 1 393 167 41 LEU HB2 H 1.38 0.03 2 394 167 41 LEU HB3 H 1.63 0.03 2 395 167 41 LEU HG H 1.61 0.03 1 396 167 41 LEU HD1 H 0.87 0.03 2 397 167 41 LEU HD2 H 0.78 0.03 2 398 167 41 LEU C C 177.12 0.20 1 399 167 41 LEU CA C 54.66 0.20 1 400 167 41 LEU CB C 42.49 0.20 1 401 167 41 LEU CG C 28.91 0.20 1 402 167 41 LEU CD1 C 27.68 0.20 2 403 167 41 LEU CD2 C 24.27 0.20 2 404 167 41 LEU N N 119.91 0.30 1 405 168 42 PRO HA H 4.49 0.03 1 406 168 42 PRO HB2 H 1.93 0.03 2 407 168 42 PRO HB3 H 2.17 0.03 2 408 168 42 PRO HG2 H 2.04 0.03 2 409 168 42 PRO HG3 H 2.13 0.03 2 410 168 42 PRO HD2 H 3.67 0.03 2 411 168 42 PRO HD3 H 4.02 0.03 2 412 168 42 PRO C C 178.42 0.20 1 413 168 42 PRO CA C 64.99 0.20 1 414 168 42 PRO CB C 33.48 0.20 1 415 168 42 PRO CG C 29.48 0.20 1 416 168 42 PRO CD C 52.60 0.20 1 417 169 43 THR H H 8.09 0.03 1 418 169 43 THR HA H 4.49 0.03 1 419 169 43 THR HB H 4.15 0.03 1 420 169 43 THR HG2 H 1.06 0.03 1 421 169 43 THR C C 175.81 0.20 1 422 169 43 THR CA C 62.45 0.20 1 423 169 43 THR CB C 73.31 0.20 1 424 169 43 THR CG2 C 23.38 0.20 1 425 169 43 THR N N 114.28 0.30 1 426 170 44 ARG HA H 4.68 0.03 1 427 170 44 ARG HB2 H 1.69 0.03 2 428 170 44 ARG HB3 H 1.88 0.03 2 429 170 44 ARG HG3 H 1.62 0.03 2 430 170 44 ARG HD3 H 3.17 0.03 2 431 170 44 ARG CA C 56.05 0.20 1 432 170 44 ARG CB C 32.14 0.20 1 433 170 44 ARG CG C 28.64 0.20 1 434 170 44 ARG CD C 45.40 0.20 1 435 171 45 PRO HA H 4.49 0.03 1 436 171 45 PRO HB2 H 1.86 0.03 2 437 171 45 PRO HB3 H 2.30 0.03 2 438 171 45 PRO HG3 H 2.02 0.03 2 439 171 45 PRO HD2 H 3.61 0.03 2 440 171 45 PRO HD3 H 3.78 0.03 2 441 171 45 PRO C C 179.91 0.20 1 442 171 45 PRO CA C 65.10 0.20 1 443 171 45 PRO CB C 34.09 0.20 1 444 171 45 PRO CG C 29.45 0.20 1 445 171 45 PRO CD C 52.52 0.20 1 446 172 46 GLY H H 8.62 0.03 1 447 172 46 GLY HA2 H 3.76 0.03 2 448 172 46 GLY HA3 H 3.92 0.03 2 449 172 46 GLY C C 177.00 0.20 1 450 172 46 GLY CA C 48.23 0.20 1 451 172 46 GLY N N 109.29 0.30 1 452 173 47 LEU H H 7.51 0.03 1 453 173 47 LEU HA H 4.30 0.03 1 454 173 47 LEU HB2 H 1.48 0.03 2 455 173 47 LEU HB3 H 1.75 0.03 2 456 173 47 LEU HG H 1.82 0.03 1 457 173 47 LEU HD1 H 0.84 0.03 2 458 173 47 LEU HD2 H 0.72 0.03 2 459 173 47 LEU C C 179.41 0.20 1 460 173 47 LEU CA C 57.31 0.20 1 461 173 47 LEU CB C 44.16 0.20 1 462 173 47 LEU CG C 28.38 0.20 1 463 173 47 LEU CD1 C 28.55 0.20 2 464 173 47 LEU CD2 C 24.71 0.20 2 465 173 47 LEU N N 120.09 0.30 1 466 174 48 ASN H H 8.44 0.03 1 467 174 48 ASN HA H 4.76 0.03 1 468 174 48 ASN HB2 H 2.92 0.03 2 469 174 48 ASN HB3 H 3.27 0.03 2 470 174 48 ASN HD21 H 6.85 0.03 2 471 174 48 ASN HD22 H 7.36 0.03 2 472 174 48 ASN C C 177.39 0.20 1 473 174 48 ASN CA C 53.09 0.20 1 474 174 48 ASN CB C 40.88 0.20 1 475 174 48 ASN N N 121.02 0.30 1 476 174 48 ASN ND2 N 111.00 0.30 1 477 175 49 LYS H H 8.56 0.03 1 478 175 49 LYS HA H 3.74 0.03 1 479 175 49 LYS HB3 H 1.83 0.03 2 480 175 49 LYS HG2 H 1.03 0.03 2 481 175 49 LYS HG3 H 1.17 0.03 2 482 175 49 LYS HD3 H 1.56 0.03 2 483 175 49 LYS HE2 H 2.53 0.03 2 484 175 49 LYS HE3 H 2.71 0.03 2 485 175 49 LYS C C 179.13 0.20 1 486 175 49 LYS CA C 63.31 0.20 1 487 175 49 LYS CB C 34.17 0.20 1 488 175 49 LYS CG C 28.91 0.20 1 489 175 49 LYS CD C 31.27 0.20 1 490 175 49 LYS CE C 44.74 0.20 1 491 175 49 LYS N N 119.47 0.30 1 492 176 50 ALA H H 8.21 0.03 1 493 176 50 ALA HA H 4.02 0.03 1 494 176 50 ALA HB H 1.51 0.03 1 495 176 50 ALA C C 182.81 0.20 1 496 176 50 ALA CA C 57.79 0.20 1 497 176 50 ALA CB C 19.96 0.20 1 498 176 50 ALA N N 120.89 0.30 1 499 177 51 GLN H H 8.29 0.03 1 500 177 51 GLN HA H 4.08 0.03 1 501 177 51 GLN HB2 H 1.97 0.03 2 502 177 51 GLN HB3 H 2.27 0.03 2 503 177 51 GLN HG2 H 2.40 0.03 2 504 177 51 GLN HG3 H 2.65 0.03 2 505 177 51 GLN HE21 H 6.62 0.03 2 506 177 51 GLN HE22 H 7.44 0.03 2 507 177 51 GLN C C 181.44 0.20 1 508 177 51 GLN CA C 60.55 0.20 1 509 177 51 GLN CB C 31.77 0.20 1 510 177 51 GLN CG C 36.52 0.20 1 511 177 51 GLN N N 118.07 0.30 1 512 177 51 GLN NE2 N 111.55 0.30 1 513 178 52 LEU H H 8.36 0.03 1 514 178 52 LEU HA H 4.04 0.03 1 515 178 52 LEU HB2 H 1.58 0.03 2 516 178 52 LEU HB3 H 1.77 0.03 2 517 178 52 LEU HG H 1.55 0.03 1 518 178 52 LEU HD1 H 0.81 0.03 2 519 178 52 LEU HD2 H 0.79 0.03 2 520 178 52 LEU C C 180.31 0.20 1 521 178 52 LEU CA C 59.98 0.20 1 522 178 52 LEU CB C 44.41 0.20 1 523 178 52 LEU CG C 29.12 0.20 1 524 178 52 LEU CD1 C 26.55 0.20 2 525 178 52 LEU CD2 C 27.43 0.20 2 526 178 52 LEU N N 121.90 0.30 1 527 179 53 VAL H H 8.74 0.03 1 528 179 53 VAL HA H 3.16 0.03 1 529 179 53 VAL HB H 1.92 0.03 1 530 179 53 VAL HG1 H 0.58 0.03 2 531 179 53 VAL HG2 H 0.48 0.03 2 532 179 53 VAL C C 180.11 0.20 1 533 179 53 VAL CA C 69.21 0.20 1 534 179 53 VAL CB C 32.91 0.20 1 535 179 53 VAL CG1 C 26.82 0.20 2 536 179 53 VAL CG2 C 23.30 0.20 2 537 179 53 VAL N N 119.85 0.30 1 538 180 54 GLU H H 7.60 0.03 1 539 180 54 GLU HA H 4.00 0.03 1 540 180 54 GLU HB3 H 2.15 0.03 2 541 180 54 GLU HG2 H 2.23 0.03 2 542 180 54 GLU HG3 H 2.39 0.03 2 543 180 54 GLU C C 180.88 0.20 1 544 180 54 GLU CA C 61.74 0.20 1 545 180 54 GLU CB C 31.50 0.20 1 546 180 54 GLU CG C 38.09 0.20 1 547 180 54 GLU N N 121.05 0.30 1 548 181 55 ILE H H 7.38 0.03 1 549 181 55 ILE HA H 3.84 0.03 1 550 181 55 ILE HB H 1.92 0.03 1 551 181 55 ILE HG12 H 1.74 0.03 2 552 181 55 ILE HG13 H 1.30 0.03 2 553 181 55 ILE HG2 H 0.96 0.03 1 554 181 55 ILE HD1 H 0.88 0.03 1 555 181 55 ILE C C 181.00 0.20 1 556 181 55 ILE CA C 66.64 0.20 1 557 181 55 ILE CB C 41.09 0.20 1 558 181 55 ILE CG1 C 30.87 0.20 1 559 181 55 ILE CG2 C 19.32 0.20 1 560 181 55 ILE CD1 C 16.18 0.20 1 561 181 55 ILE N N 119.99 0.30 1 562 182 56 VAL H H 8.57 0.03 1 563 182 56 VAL HA H 3.31 0.03 1 564 182 56 VAL HB H 1.71 0.03 1 565 182 56 VAL HG1 H 0.76 0.03 2 566 182 56 VAL HG2 H -0.20 0.03 2 567 182 56 VAL C C 179.51 0.20 1 568 182 56 VAL CA C 68.49 0.20 1 569 182 56 VAL CB C 33.12 0.20 1 570 182 56 VAL CG1 C 24.45 0.20 2 571 182 56 VAL CG2 C 20.32 0.20 2 572 182 56 VAL N N 122.77 0.30 1 573 183 57 GLY H H 8.95 0.03 1 574 183 57 GLY HA2 H 3.59 0.03 2 575 183 57 GLY HA3 H 3.91 0.03 2 576 183 57 GLY C C 177.89 0.20 1 577 183 57 GLY CA C 49.27 0.20 1 578 183 57 GLY N N 107.63 0.30 1 579 184 58 CYS H H 7.62 0.03 1 580 184 58 CYS HA H 4.13 0.03 1 581 184 58 CYS HB2 H 2.98 0.03 2 582 184 58 CYS HB3 H 3.08 0.03 2 583 184 58 CYS C C 178.72 0.20 1 584 184 58 CYS CA C 64.74 0.20 1 585 184 58 CYS CB C 28.46 0.20 1 586 184 58 CYS N N 119.61 0.30 1 587 185 59 HIS H H 7.42 0.03 1 588 185 59 HIS HA H 4.04 0.03 1 589 185 59 HIS HB2 H 3.21 0.03 2 590 185 59 HIS HB3 H 3.34 0.03 2 591 185 59 HIS HD2 H 7.01 0.03 1 592 185 59 HIS HE1 H 5.54 0.03 1 593 185 59 HIS C C 180.31 0.20 1 594 185 59 HIS CA C 63.12 0.20 1 595 185 59 HIS CB C 33.30 0.20 1 596 185 59 HIS N N 120.39 0.30 1 597 186 60 PHE H H 9.45 0.03 1 598 186 60 PHE HA H 4.05 0.03 1 599 186 60 PHE HB2 H 3.00 0.03 2 600 186 60 PHE HB3 H 3.36 0.03 2 601 186 60 PHE HD1 H 7.23 0.03 3 602 186 60 PHE HE1 H 7.12 0.03 3 603 186 60 PHE HZ H 7.47 0.03 1 604 186 60 PHE C C 178.81 0.20 1 605 186 60 PHE CA C 63.44 0.20 1 606 186 60 PHE CB C 42.23 0.20 1 607 186 60 PHE N N 124.99 0.30 1 608 187 61 LYS H H 7.47 0.03 1 609 187 61 LYS HA H 3.88 0.03 1 610 187 61 LYS HB3 H 1.90 0.03 2 611 187 61 LYS HG3 H 1.69 0.03 2 612 187 61 LYS HD3 H 1.73 0.03 2 613 187 61 LYS HE3 H 3.02 0.03 2 614 187 61 LYS C C 178.06 0.20 1 615 187 61 LYS CA C 59.88 0.20 1 616 187 61 LYS CB C 34.54 0.20 1 617 187 61 LYS CG C 27.29 0.20 1 618 187 61 LYS CD C 31.43 0.20 1 619 187 61 LYS CE C 44.15 0.20 1 620 187 61 LYS N N 112.70 0.30 1 621 188 62 SER H H 7.67 0.03 1 622 188 62 SER HA H 4.36 0.03 1 623 188 62 SER HB2 H 3.74 0.03 2 624 188 62 SER HB3 H 3.86 0.03 2 625 188 62 SER C C 176.75 0.20 1 626 188 62 SER CA C 59.80 0.20 1 627 188 62 SER CB C 67.05 0.20 1 628 188 62 SER N N 113.33 0.30 1 629 189 63 ILE H H 7.13 0.03 1 630 189 63 ILE HA H 3.75 0.03 1 631 189 63 ILE HB H 1.23 0.03 1 632 189 63 ILE HG12 H 1.50 0.03 2 633 189 63 ILE HG13 H 0.44 0.03 2 634 189 63 ILE HG2 H 0.72 0.03 1 635 189 63 ILE HD1 H 0.69 0.03 1 636 189 63 ILE C C 177.69 0.20 1 637 189 63 ILE CA C 62.91 0.20 1 638 189 63 ILE CB C 41.83 0.20 1 639 189 63 ILE CG1 C 30.05 0.20 1 640 189 63 ILE CG2 C 18.09 0.20 1 641 189 63 ILE CD1 C 15.63 0.20 1 642 189 63 ILE N N 126.73 0.30 1 643 190 64 PRO HA H 4.50 0.03 1 644 190 64 PRO HB2 H 1.83 0.03 2 645 190 64 PRO HB3 H 2.12 0.03 2 646 190 64 PRO HG3 H 1.94 0.03 2 647 190 64 PRO HD2 H 3.55 0.03 2 648 190 64 PRO HD3 H 4.04 0.03 2 649 190 64 PRO C C 178.44 0.20 1 650 190 64 PRO CA C 63.94 0.20 1 651 190 64 PRO CB C 33.59 0.20 1 652 190 64 PRO CG C 29.18 0.20 1 653 190 64 PRO CD C 53.04 0.20 1 654 191 65 VAL H H 8.40 0.03 1 655 191 65 VAL HA H 3.98 0.03 1 656 191 65 VAL HB H 1.80 0.03 1 657 191 65 VAL HG1 H 0.74 0.03 2 658 191 65 VAL HG2 H 0.68 0.03 2 659 191 65 VAL C C 176.94 0.20 1 660 191 65 VAL CA C 63.66 0.20 1 661 191 65 VAL CB C 35.91 0.20 1 662 191 65 VAL CG1 C 23.55 0.20 2 663 191 65 VAL CG2 C 24.38 0.20 2 664 191 65 VAL N N 121.18 0.30 1 665 192 66 ASN H H 8.51 0.03 1 666 192 66 ASN HA H 4.75 0.03 1 667 192 66 ASN HB2 H 2.62 0.03 2 668 192 66 ASN HB3 H 2.90 0.03 2 669 192 66 ASN HD21 H 6.81 0.03 2 670 192 66 ASN HD22 H 7.59 0.03 2 671 192 66 ASN C C 177.91 0.20 1 672 192 66 ASN CA C 54.19 0.20 1 673 192 66 ASN CB C 41.38 0.20 1 674 192 66 ASN N N 125.95 0.30 1 675 192 66 ASN ND2 N 113.75 0.30 1 676 193 67 GLU HA H 3.53 0.03 1 677 193 67 GLU HB3 H 2.04 0.03 2 678 193 67 GLU HG2 H 2.08 0.03 2 679 193 67 GLU HG3 H 2.20 0.03 2 680 193 67 GLU C C 178.29 0.20 1 681 193 67 GLU CA C 63.30 0.20 1 682 193 67 GLU CB C 31.73 0.20 1 683 193 67 GLU CG C 38.30 0.20 1 684 194 68 LYS H H 8.44 0.03 1 685 194 68 LYS HA H 3.94 0.03 1 686 194 68 LYS HB3 H 1.88 0.03 2 687 194 68 LYS HG2 H 1.41 0.03 2 688 194 68 LYS HG3 H 1.48 0.03 2 689 194 68 LYS HD3 H 1.68 0.03 2 690 194 68 LYS HE3 H 2.98 0.03 2 691 194 68 LYS C C 181.72 0.20 1 692 194 68 LYS CA C 62.05 0.20 1 693 194 68 LYS CB C 33.89 0.20 1 694 194 68 LYS CG C 26.79 0.20 1 695 194 68 LYS CD C 31.04 0.20 1 696 194 68 LYS CE C 44.15 0.20 1 697 194 68 LYS N N 118.93 0.30 1 698 195 69 ASP H H 8.13 0.03 1 699 195 69 ASP HA H 4.36 0.03 1 700 195 69 ASP HB2 H 2.52 0.03 2 701 195 69 ASP HB3 H 2.64 0.03 2 702 195 69 ASP C C 180.56 0.20 1 703 195 69 ASP CA C 59.35 0.20 1 704 195 69 ASP CB C 42.94 0.20 1 705 195 69 ASP N N 120.55 0.30 1 706 196 70 THR H H 8.20 0.03 1 707 196 70 THR HA H 3.75 0.03 1 708 196 70 THR HB H 4.04 0.03 1 709 196 70 THR HG2 H 1.05 0.03 1 710 196 70 THR C C 178.63 0.20 1 711 196 70 THR CA C 69.44 0.20 1 712 196 70 THR CB C 70.62 0.20 1 713 196 70 THR CG2 C 24.66 0.20 1 714 196 70 THR N N 117.97 0.30 1 715 197 71 LEU H H 8.48 0.03 1 716 197 71 LEU HA H 3.83 0.03 1 717 197 71 LEU HB2 H 1.14 0.03 2 718 197 71 LEU HB3 H 1.71 0.03 2 719 197 71 LEU HG H 1.45 0.03 1 720 197 71 LEU HD1 H 0.60 0.03 2 721 197 71 LEU HD2 H -0.04 0.03 2 722 197 71 LEU C C 180.81 0.20 1 723 197 71 LEU CA C 60.56 0.20 1 724 197 71 LEU CB C 42.73 0.20 1 725 197 71 LEU CG C 28.30 0.20 1 726 197 71 LEU CD1 C 26.95 0.20 2 727 197 71 LEU CD2 C 23.82 0.20 2 728 197 71 LEU N N 121.59 0.30 1 729 198 72 THR H H 8.05 0.03 1 730 198 72 THR HA H 3.87 0.03 1 731 198 72 THR HB H 4.28 0.03 1 732 198 72 THR HG2 H 1.25 0.03 1 733 198 72 THR C C 178.47 0.20 1 734 198 72 THR CA C 69.24 0.20 1 735 198 72 THR CB C 70.81 0.20 1 736 198 72 THR CG2 C 23.61 0.20 1 737 198 72 THR N N 115.19 0.30 1 738 199 73 CYS H H 8.01 0.03 1 739 199 73 CYS HA H 4.21 0.03 1 740 199 73 CYS HB2 H 2.92 0.03 2 741 199 73 CYS HB3 H 3.15 0.03 2 742 199 73 CYS HG H 5.98 0.03 1 743 199 73 CYS C C 178.98 0.20 1 744 199 73 CYS CA C 64.94 0.20 1 745 199 73 CYS CB C 29.21 0.20 1 746 199 73 CYS N N 119.91 0.30 1 747 200 74 PHE H H 8.48 0.03 1 748 200 74 PHE HA H 4.98 0.03 1 749 200 74 PHE HB2 H 3.27 0.03 2 750 200 74 PHE HB3 H 3.61 0.03 2 751 200 74 PHE HD1 H 7.66 0.03 3 752 200 74 PHE HE1 H 7.10 0.03 3 753 200 74 PHE HZ H 6.90 0.03 1 754 200 74 PHE C C 178.53 0.20 1 755 200 74 PHE CA C 63.55 0.20 1 756 200 74 PHE CB C 42.48 0.20 1 757 200 74 PHE N N 123.25 0.30 1 758 201 75 ILE H H 8.62 0.03 1 759 201 75 ILE HA H 3.65 0.03 1 760 201 75 ILE HB H 2.03 0.03 1 761 201 75 ILE HG12 H 2.21 0.03 2 762 201 75 ILE HG13 H 1.35 0.03 2 763 201 75 ILE HG2 H 1.03 0.03 1 764 201 75 ILE HD1 H 1.04 0.03 1 765 201 75 ILE C C 180.00 0.20 1 766 201 75 ILE CA C 67.67 0.20 1 767 201 75 ILE CB C 40.26 0.20 1 768 201 75 ILE CG1 C 32.10 0.20 1 769 201 75 ILE CG2 C 19.50 0.20 1 770 201 75 ILE CD1 C 15.80 0.20 1 771 201 75 ILE N N 118.75 0.30 1 772 202 76 TYR H H 8.00 0.03 1 773 202 76 TYR HA H 4.16 0.03 1 774 202 76 TYR HB2 H 3.13 0.03 2 775 202 76 TYR HB3 H 3.18 0.03 2 776 202 76 TYR HD1 H 7.17 0.03 3 777 202 76 TYR HE1 H 6.80 0.03 3 778 202 76 TYR C C 180.25 0.20 1 779 202 76 TYR CA C 63.44 0.20 1 780 202 76 TYR CB C 40.06 0.20 1 781 202 76 TYR N N 117.94 0.30 1 782 203 77 SER H H 8.49 0.03 1 783 203 77 SER HA H 4.13 0.03 1 784 203 77 SER HB2 H 3.98 0.03 2 785 203 77 SER HB3 H 4.25 0.03 2 786 203 77 SER C C 178.38 0.20 1 787 203 77 SER CA C 63.85 0.20 1 788 203 77 SER CB C 65.05 0.20 1 789 203 77 SER N N 116.48 0.30 1 790 204 78 VAL H H 7.83 0.03 1 791 204 78 VAL HA H 3.57 0.03 1 792 204 78 VAL HB H 1.54 0.03 1 793 204 78 VAL HG1 H 0.32 0.03 2 794 204 78 VAL HG2 H -0.02 0.03 2 795 204 78 VAL C C 180.22 0.20 1 796 204 78 VAL CA C 67.35 0.20 1 797 204 78 VAL CB C 33.80 0.20 1 798 204 78 VAL CG1 C 24.55 0.20 2 799 204 78 VAL CG2 C 23.38 0.20 2 800 204 78 VAL N N 120.82 0.30 1 801 205 79 ARG H H 7.96 0.03 1 802 205 79 ARG HA H 3.98 0.03 1 803 205 79 ARG HB3 H 1.82 0.03 2 804 205 79 ARG HG2 H 1.61 0.03 2 805 205 79 ARG HG3 H 1.82 0.03 2 806 205 79 ARG HD3 H 3.13 0.03 2 807 205 79 ARG C C 179.09 0.20 1 808 205 79 ARG CA C 60.05 0.20 1 809 205 79 ARG CB C 32.56 0.20 1 810 205 79 ARG CG C 29.52 0.20 1 811 205 79 ARG CD C 45.59 0.20 1 812 205 79 ARG N N 119.11 0.30 1 813 206 80 ASN H H 7.77 0.03 1 814 206 80 ASN HA H 4.58 0.03 1 815 206 80 ASN HB2 H 2.42 0.03 2 816 206 80 ASN HB3 H 2.66 0.03 2 817 206 80 ASN HD21 H 6.70 0.03 2 818 206 80 ASN HD22 H 7.22 0.03 2 819 206 80 ASN C C 176.70 0.20 1 820 206 80 ASN CA C 55.70 0.20 1 821 206 80 ASN CB C 40.76 0.20 1 822 206 80 ASN N N 117.19 0.30 1 823 206 80 ASN ND2 N 114.28 0.30 1 824 207 81 ASP H H 7.85 0.03 1 825 207 81 ASP HA H 4.45 0.03 1 826 207 81 ASP HB2 H 2.63 0.03 2 827 207 81 ASP HB3 H 2.69 0.03 2 828 207 81 ASP C C 178.54 0.20 1 829 207 81 ASP CA C 57.04 0.20 1 830 207 81 ASP CB C 43.05 0.20 1 831 207 81 ASP N N 120.72 0.30 1 832 208 82 LYS H H 8.15 0.03 1 833 208 82 LYS HA H 4.18 0.03 1 834 208 82 LYS HB2 H 1.74 0.03 2 835 208 82 LYS HB3 H 1.82 0.03 2 836 208 82 LYS HG2 H 1.36 0.03 2 837 208 82 LYS HG3 H 1.42 0.03 2 838 208 82 LYS HD3 H 1.62 0.03 2 839 208 82 LYS HE3 H 2.94 0.03 2 840 208 82 LYS C C 178.88 0.20 1 841 208 82 LYS CA C 58.88 0.20 1 842 208 82 LYS CB C 34.52 0.20 1 843 208 82 LYS CG C 26.68 0.20 1 844 208 82 LYS CD C 30.82 0.20 1 845 208 82 LYS CE C 44.15 0.20 1 846 208 82 LYS N N 121.07 0.30 1 847 209 83 ASN H H 8.34 0.03 1 848 209 83 ASN HA H 4.60 0.03 1 849 209 83 ASN HB2 H 2.68 0.03 2 850 209 83 ASN HB3 H 2.86 0.03 2 851 209 83 ASN HD21 H 6.89 0.03 2 852 209 83 ASN HD22 H 7.37 0.03 2 853 209 83 ASN C C 177.47 0.20 1 854 209 83 ASN CA C 55.59 0.20 1 855 209 83 ASN CB C 40.59 0.20 1 856 209 83 ASN N N 119.03 0.30 1 857 209 83 ASN ND2 N 113.58 0.30 1 858 210 84 LYS H H 8.06 0.03 1 859 210 84 LYS HA H 4.27 0.03 1 860 210 84 LYS HB2 H 1.74 0.03 2 861 210 84 LYS HB3 H 1.84 0.03 2 862 210 84 LYS HG3 H 1.39 0.03 2 863 210 84 LYS HD3 H 1.64 0.03 2 864 210 84 LYS HE3 H 2.95 0.03 2 865 210 84 LYS C C 178.76 0.20 1 866 210 84 LYS CA C 58.73 0.20 1 867 210 84 LYS CB C 34.88 0.20 1 868 210 84 LYS CG C 26.73 0.20 1 869 210 84 LYS CD C 31.02 0.20 1 870 210 84 LYS CE C 43.84 0.20 1 871 210 84 LYS N N 121.90 0.30 1 872 211 85 SER H H 8.22 0.03 1 873 211 85 SER HA H 4.39 0.03 1 874 211 85 SER HB3 H 3.84 0.03 2 875 211 85 SER C C 176.32 0.20 1 876 211 85 SER CA C 60.73 0.20 1 877 211 85 SER CB C 65.85 0.20 1 878 211 85 SER N N 117.02 0.30 1 879 212 86 ASP H H 8.29 0.03 1 880 212 86 ASP HA H 4.58 0.03 1 881 212 86 ASP HB2 H 2.60 0.03 2 882 212 86 ASP HB3 H 2.68 0.03 2 883 212 86 ASP C C 178.10 0.20 1 884 212 86 ASP CA C 56.37 0.20 1 885 212 86 ASP CB C 43.06 0.20 1 886 212 86 ASP N N 122.88 0.30 1 887 213 87 LEU H H 7.99 0.03 1 888 213 87 LEU HA H 4.26 0.03 1 889 213 87 LEU HB3 H 1.58 0.03 2 890 213 87 LEU HG H 1.58 0.03 1 891 213 87 LEU HD1 H 0.87 0.03 2 892 213 87 LEU HD2 H 0.82 0.03 2 893 213 87 LEU C C 179.34 0.20 1 894 213 87 LEU CA C 57.49 0.20 1 895 213 87 LEU CB C 44.16 0.20 1 896 213 87 LEU CG C 28.98 0.20 1 897 213 87 LEU CD1 C 26.93 0.20 2 898 213 87 LEU CD2 C 25.52 0.20 2 899 213 87 LEU N N 122.68 0.30 1 900 214 88 LYS H H 8.17 0.03 1 901 214 88 LYS HA H 4.27 0.03 1 902 214 88 LYS HB2 H 1.75 0.03 2 903 214 88 LYS HB3 H 1.82 0.03 2 904 214 88 LYS HG3 H 1.40 0.03 2 905 214 88 LYS HD3 H 1.65 0.03 2 906 214 88 LYS HE3 H 2.97 0.03 2 907 214 88 LYS C C 178.41 0.20 1 908 214 88 LYS CA C 58.15 0.20 1 909 214 88 LYS CB C 34.80 0.20 1 910 214 88 LYS CG C 26.66 0.20 1 911 214 88 LYS CD C 31.02 0.20 1 912 214 88 LYS CE C 44.16 0.20 1 913 214 88 LYS N N 122.38 0.30 1 914 215 89 ALA H H 8.17 0.03 1 915 215 89 ALA HA H 4.27 0.03 1 916 215 89 ALA HB H 1.36 0.03 1 917 215 89 ALA C C 179.45 0.20 1 918 215 89 ALA CA C 54.69 0.20 1 919 215 89 ALA CB C 21.21 0.20 1 920 215 89 ALA N N 125.61 0.30 1 921 216 90 ASP H H 8.23 0.03 1 922 216 90 ASP HA H 4.60 0.03 1 923 216 90 ASP HB3 H 2.67 0.03 2 924 216 90 ASP C C 178.41 0.20 1 925 216 90 ASP CA C 56.24 0.20 1 926 216 90 ASP CB C 43.34 0.20 1 927 216 90 ASP N N 120.14 0.30 1 928 217 91 SER H H 8.21 0.03 1 929 217 91 SER HA H 4.40 0.03 1 930 217 91 SER HB3 H 3.92 0.03 2 931 217 91 SER C C 177.14 0.20 1 932 217 91 SER CA C 60.74 0.20 1 933 217 91 SER CB C 65.89 0.20 1 934 217 91 SER N N 117.00 0.30 1 935 218 92 GLY H H 8.42 0.03 1 936 218 92 GLY HA3 H 3.94 0.03 2 937 218 92 GLY C C 175.73 0.20 1 938 218 92 GLY CA C 47.31 0.20 1 939 218 92 GLY N N 111.28 0.30 1 940 219 93 VAL H H 7.78 0.03 1 941 219 93 VAL HA H 4.05 0.03 1 942 219 93 VAL HB H 1.98 0.03 1 943 219 93 VAL HG1 H 0.84 0.03 2 944 219 93 VAL HG2 H 0.84 0.03 2 945 219 93 VAL C C 177.22 0.20 1 946 219 93 VAL CA C 64.31 0.20 1 947 219 93 VAL CB C 34.62 0.20 1 948 219 93 VAL CG1 C 23.09 0.20 2 949 219 93 VAL CG2 C 22.36 0.20 2 950 219 93 VAL N N 120.06 0.30 1 951 220 94 HIS H H 7.96 0.03 1 952 220 94 HIS HA H 4.45 0.03 1 953 220 94 HIS HB2 H 3.02 0.03 2 954 220 94 HIS HB3 H 3.20 0.03 2 955 220 94 HIS CA C 58.92 0.20 1 956 220 94 HIS CB C 32.52 0.20 1 957 220 94 HIS N N 110.20 0.30 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HCCH-COSY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PAH3 _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 1 455 2 ASN HA H 4.73 0.03 1 2 455 2 ASN HB2 H 2.79 0.03 2 3 455 2 ASN HB3 H 2.84 0.03 2 4 455 2 ASN HD21 H 6.94 0.03 2 5 455 2 ASN HD22 H 7.61 0.03 2 6 455 2 ASN C C 177.00 0.20 1 7 455 2 ASN CA C 55.47 0.20 1 8 455 2 ASN CB C 40.95 0.20 1 9 455 2 ASN ND2 N 113.58 0.30 1 10 456 3 ALA H H 8.36 0.03 1 11 456 3 ALA HA H 4.29 0.03 1 12 456 3 ALA HB H 1.39 0.03 1 13 456 3 ALA C C 179.79 0.20 1 14 456 3 ALA CA C 54.94 0.20 1 15 456 3 ALA CB C 21.20 0.20 1 16 456 3 ALA N N 125.12 0.30 1 17 457 4 SER H H 8.21 0.03 1 18 457 4 SER HA H 4.40 0.03 1 19 457 4 SER HB2 H 3.83 0.03 2 20 457 4 SER HB3 H 3.86 0.03 2 21 457 4 SER C C 176.79 0.20 1 22 457 4 SER CA C 60.55 0.20 1 23 457 4 SER CB C 65.77 0.20 1 24 457 4 SER N N 115.44 0.30 1 25 458 5 LYS H H 8.23 0.03 1 26 458 5 LYS HA H 4.28 0.03 1 27 458 5 LYS HB2 H 1.69 0.03 2 28 458 5 LYS HB3 H 1.77 0.03 2 29 458 5 LYS HG2 H 1.32 0.03 2 30 458 5 LYS HG3 H 1.36 0.03 2 31 458 5 LYS HD3 H 1.64 0.03 2 32 458 5 LYS HE3 H 2.96 0.03 2 33 458 5 LYS C C 178.33 0.20 1 34 458 5 LYS CA C 58.52 0.20 1 35 458 5 LYS CB C 34.91 0.20 1 36 458 5 LYS CG C 26.98 0.20 1 37 458 5 LYS CD C 31.21 0.20 1 38 458 5 LYS CE C 44.09 0.20 1 39 458 5 LYS N N 123.53 0.30 1 40 459 6 HIS H H 8.21 0.03 1 41 459 6 HIS HA H 4.68 0.03 1 42 459 6 HIS HB2 H 3.06 0.03 2 43 459 6 HIS HB3 H 3.17 0.03 2 44 459 6 HIS HD2 H 7.00 0.03 1 45 459 6 HIS HE1 H 8.03 0.03 1 46 459 6 HIS C C 177.69 0.20 1 47 459 6 HIS CA C 58.08 0.20 1 48 459 6 HIS CB C 32.56 0.20 1 49 459 6 HIS CD2 C 122.03 0.20 1 50 459 6 HIS CE1 C 139.75 0.20 1 51 459 6 HIS N N 119.92 0.30 1 52 460 7 GLY H H 8.32 0.03 1 53 460 7 GLY HA3 H 4.01 0.03 2 54 460 7 GLY C C 176.19 0.20 1 55 460 7 GLY CA C 47.41 0.20 1 56 460 7 GLY N N 110.48 0.30 1 57 461 8 VAL H H 8.17 0.03 1 58 461 8 VAL HA H 4.25 0.03 1 59 461 8 VAL HB H 2.17 0.03 1 60 461 8 VAL HG1 H 0.98 0.03 2 61 461 8 VAL HG2 H 0.98 0.03 2 62 461 8 VAL C C 178.81 0.20 1 63 461 8 VAL CA C 64.80 0.20 1 64 461 8 VAL CB C 34.59 0.20 1 65 461 8 VAL CG1 C 23.46 0.20 2 66 461 8 VAL CG2 C 22.77 0.20 2 67 461 8 VAL N N 120.14 0.30 1 68 462 9 GLY H H 8.77 0.03 1 69 462 9 GLY HA2 H 4.14 0.03 2 70 462 9 GLY HA3 H 4.28 0.03 2 71 462 9 GLY C C 177.35 0.20 1 72 462 9 GLY CA C 47.70 0.20 1 73 462 9 GLY N N 113.93 0.30 1 74 463 10 THR H H 8.23 0.03 1 75 463 10 THR HA H 4.30 0.03 1 76 463 10 THR HB H 4.45 0.03 1 77 463 10 THR HG2 H 1.29 0.03 1 78 463 10 THR C C 178.16 0.20 1 79 463 10 THR CA C 65.58 0.20 1 80 463 10 THR CB C 71.44 0.20 1 81 463 10 THR CG2 C 24.18 0.20 1 82 463 10 THR N N 114.15 0.30 1 83 464 11 GLU H H 9.83 0.03 1 84 464 11 GLU HA H 4.07 0.03 1 85 464 11 GLU HB2 H 2.05 0.03 2 86 464 11 GLU HB3 H 2.29 0.03 2 87 464 11 GLU HG2 H 2.40 0.03 2 88 464 11 GLU HG3 H 2.63 0.03 2 89 464 11 GLU C C 179.82 0.20 1 90 464 11 GLU CA C 62.41 0.20 1 91 464 11 GLU CB C 30.66 0.20 1 92 464 11 GLU CG C 39.41 0.20 1 93 464 11 GLU N N 123.49 0.30 1 94 465 12 SER H H 8.37 0.03 1 95 465 12 SER HA H 4.32 0.03 1 96 465 12 SER HB2 H 3.96 0.03 2 97 465 12 SER HB3 H 3.99 0.03 2 98 465 12 SER C C 178.53 0.20 1 99 465 12 SER CA C 63.88 0.20 1 100 465 12 SER CB C 64.53 0.20 1 101 465 12 SER N N 114.17 0.30 1 102 466 13 LEU H H 7.58 0.03 1 103 466 13 LEU HA H 4.14 0.03 1 104 466 13 LEU HB2 H 1.58 0.03 2 105 466 13 LEU HB3 H 1.75 0.03 2 106 466 13 LEU HG H 1.63 0.03 1 107 466 13 LEU HD1 H 0.94 0.03 2 108 466 13 LEU HD2 H 0.88 0.03 2 109 466 13 LEU C C 180.78 0.20 1 110 466 13 LEU CA C 59.35 0.20 1 111 466 13 LEU CB C 43.66 0.20 1 112 466 13 LEU CG C 29.39 0.20 1 113 466 13 LEU CD1 C 26.82 0.20 2 114 466 13 LEU CD2 C 26.11 0.20 2 115 466 13 LEU N N 122.72 0.30 1 116 467 14 PHE H H 7.38 0.03 1 117 467 14 PHE HA H 3.54 0.03 1 118 467 14 PHE HB2 H 1.58 0.03 2 119 467 14 PHE HB3 H 2.14 0.03 2 120 467 14 PHE HD1 H 5.89 0.03 3 121 467 14 PHE HE1 H 7.16 0.03 3 122 467 14 PHE HZ H 6.94 0.03 1 123 467 14 PHE C C 178.36 0.20 1 124 467 14 PHE CA C 63.29 0.20 1 125 467 14 PHE CB C 39.47 0.20 1 126 467 14 PHE CD1 C 134.31 0.20 1 127 467 14 PHE CE1 C 132.88 0.20 1 128 467 14 PHE N N 119.82 0.30 1 129 468 15 PHE H H 7.46 0.03 1 130 468 15 PHE HA H 3.69 0.03 1 131 468 15 PHE HB2 H 2.98 0.03 2 132 468 15 PHE HB3 H 3.59 0.03 2 133 468 15 PHE HD1 H 7.58 0.03 3 134 468 15 PHE HE1 H 7.44 0.03 3 135 468 15 PHE HZ H 7.53 0.03 1 136 468 15 PHE C C 179.42 0.20 1 137 468 15 PHE CA C 65.35 0.20 1 138 468 15 PHE CB C 40.17 0.20 1 139 468 15 PHE CD1 C 135.04 0.20 1 140 468 15 PHE CE1 C 133.03 0.20 1 141 468 15 PHE N N 116.78 0.30 1 142 469 16 ASP H H 7.70 0.03 1 143 469 16 ASP HA H 4.27 0.03 1 144 469 16 ASP HB2 H 2.59 0.03 2 145 469 16 ASP HB3 H 2.74 0.03 2 146 469 16 ASP C C 180.44 0.20 1 147 469 16 ASP CA C 59.58 0.20 1 148 469 16 ASP CB C 43.12 0.20 1 149 469 16 ASP N N 120.26 0.30 1 150 470 17 LYS H H 7.60 0.03 1 151 470 17 LYS HA H 3.69 0.03 1 152 470 17 LYS HB2 H 1.52 0.03 2 153 470 17 LYS HB3 H 1.78 0.03 2 154 470 17 LYS HG2 H 1.27 0.03 2 155 470 17 LYS HG3 H 1.55 0.03 2 156 470 17 LYS HD2 H 1.42 0.03 2 157 470 17 LYS HD3 H 1.51 0.03 2 158 470 17 LYS HE3 H 2.79 0.03 2 159 470 17 LYS C C 181.76 0.20 1 160 470 17 LYS CA C 61.72 0.20 1 161 470 17 LYS CB C 34.51 0.20 1 162 470 17 LYS CG C 27.98 0.20 1 163 470 17 LYS CD C 31.66 0.20 1 164 470 17 LYS CE C 44.13 0.20 1 165 470 17 LYS N N 119.27 0.30 1 166 471 18 VAL H H 7.87 0.03 1 167 471 18 VAL HA H 2.87 0.03 1 168 471 18 VAL HB H 1.77 0.03 1 169 471 18 VAL HG1 H 0.20 0.03 2 170 471 18 VAL HG2 H -0.02 0.03 2 171 471 18 VAL C C 178.44 0.20 1 172 471 18 VAL CA C 68.71 0.20 1 173 471 18 VAL CB C 33.38 0.20 1 174 471 18 VAL CG1 C 23.71 0.20 2 175 471 18 VAL CG2 C 26.07 0.20 2 176 471 18 VAL N N 121.63 0.30 1 177 472 19 ARG H H 7.85 0.03 1 178 472 19 ARG HA H 3.09 0.03 1 179 472 19 ARG HB2 H 1.00 0.03 2 180 472 19 ARG HB3 H 1.46 0.03 2 181 472 19 ARG HG2 H 0.81 0.03 2 182 472 19 ARG HG3 H 0.86 0.03 2 183 472 19 ARG HD3 H 2.87 0.03 2 184 472 19 ARG C C 181.28 0.20 1 185 472 19 ARG CA C 62.02 0.20 1 186 472 19 ARG CB C 31.55 0.20 1 187 472 19 ARG CG C 29.39 0.20 1 188 472 19 ARG CD C 45.26 0.20 1 189 472 19 ARG N N 120.31 0.30 1 190 473 20 LYS H H 7.39 0.03 1 191 473 20 LYS HA H 3.81 0.03 1 192 473 20 LYS HB2 H 1.61 0.03 2 193 473 20 LYS HB3 H 1.69 0.03 2 194 473 20 LYS HG2 H 1.28 0.03 2 195 473 20 LYS HG3 H 1.41 0.03 2 196 473 20 LYS HD3 H 1.52 0.03 2 197 473 20 LYS HE3 H 2.86 0.03 2 198 473 20 LYS C C 180.25 0.20 1 199 473 20 LYS CA C 60.67 0.20 1 200 473 20 LYS CB C 34.74 0.20 1 201 473 20 LYS CG C 27.93 0.20 1 202 473 20 LYS CD C 31.38 0.20 1 203 473 20 LYS CE C 44.15 0.20 1 204 473 20 LYS N N 117.50 0.30 1 205 474 21 ALA H H 7.75 0.03 1 206 474 21 ALA HA H 3.70 0.03 1 207 474 21 ALA HB H 0.30 0.03 1 208 474 21 ALA C C 181.01 0.20 1 209 474 21 ALA CA C 56.17 0.20 1 210 474 21 ALA CB C 18.89 0.20 1 211 474 21 ALA N N 122.79 0.30 1 212 475 22 LEU H H 7.84 0.03 1 213 475 22 LEU HA H 4.14 0.03 1 214 475 22 LEU HB2 H 1.51 0.03 2 215 475 22 LEU HB3 H 1.73 0.03 2 216 475 22 LEU HG H 1.83 0.03 1 217 475 22 LEU HD1 H 0.99 0.03 2 218 475 22 LEU HD2 H 0.67 0.03 2 219 475 22 LEU C C 180.13 0.20 1 220 475 22 LEU CA C 58.23 0.20 1 221 475 22 LEU CB C 43.87 0.20 1 222 475 22 LEU CG C 29.18 0.20 1 223 475 22 LEU CD1 C 25.57 0.20 2 224 475 22 LEU CD2 C 28.14 0.20 2 225 475 22 LEU N N 115.22 0.30 1 226 476 23 ARG H H 7.38 0.03 1 227 476 23 ARG HA H 3.79 0.03 1 228 476 23 ARG HB3 H 2.02 0.03 2 229 476 23 ARG HG2 H 1.63 0.03 2 230 476 23 ARG HG3 H 1.69 0.03 2 231 476 23 ARG HD3 H 3.25 0.03 2 232 476 23 ARG C C 178.10 0.20 1 233 476 23 ARG CA C 61.52 0.20 1 234 476 23 ARG CB C 31.36 0.20 1 235 476 23 ARG CG C 29.73 0.20 1 236 476 23 ARG CD C 45.77 0.20 1 237 476 23 ARG N N 113.47 0.30 1 238 477 24 SER H H 8.38 0.03 1 239 477 24 SER HA H 4.66 0.03 1 240 477 24 SER HB2 H 3.77 0.03 2 241 477 24 SER HB3 H 4.22 0.03 2 242 477 24 SER C C 177.17 0.20 1 243 477 24 SER CA C 58.70 0.20 1 244 477 24 SER CB C 66.41 0.20 1 245 477 24 SER N N 115.01 0.30 1 246 478 25 ALA H H 9.04 0.03 1 247 478 25 ALA HA H 4.21 0.03 1 248 478 25 ALA HB H 1.51 0.03 1 249 478 25 ALA C C 181.84 0.20 1 250 478 25 ALA CA C 57.29 0.20 1 251 478 25 ALA CB C 20.29 0.20 1 252 478 25 ALA N N 132.77 0.30 1 253 479 26 GLU H H 8.61 0.03 1 254 479 26 GLU HA H 4.08 0.03 1 255 479 26 GLU HB2 H 1.95 0.03 2 256 479 26 GLU HB3 H 2.10 0.03 2 257 479 26 GLU HG3 H 2.35 0.03 2 258 479 26 GLU C C 180.56 0.20 1 259 479 26 GLU CA C 61.72 0.20 1 260 479 26 GLU CB C 31.64 0.20 1 261 479 26 GLU CG C 38.90 0.20 1 262 479 26 GLU N N 118.84 0.30 1 263 480 27 ALA H H 7.89 0.03 1 264 480 27 ALA HA H 4.48 0.03 1 265 480 27 ALA HB H 1.66 0.03 1 266 480 27 ALA C C 181.03 0.20 1 267 480 27 ALA CA C 56.84 0.20 1 268 480 27 ALA CB C 21.59 0.20 1 269 480 27 ALA N N 121.82 0.30 1 270 481 28 TYR H H 7.84 0.03 1 271 481 28 TYR HA H 4.12 0.03 1 272 481 28 TYR HB2 H 2.99 0.03 2 273 481 28 TYR HB3 H 3.17 0.03 2 274 481 28 TYR HD1 H 6.93 0.03 3 275 481 28 TYR HE1 H 6.71 0.03 3 276 481 28 TYR C C 178.88 0.20 1 277 481 28 TYR CA C 63.16 0.20 1 278 481 28 TYR CB C 40.40 0.20 1 279 481 28 TYR CD1 C 134.31 0.20 1 280 481 28 TYR CE1 C 120.41 0.20 1 281 481 28 TYR N N 117.80 0.30 1 282 482 29 GLU H H 8.52 0.03 1 283 482 29 GLU HA H 3.64 0.03 1 284 482 29 GLU HB2 H 1.93 0.03 2 285 482 29 GLU HB3 H 2.17 0.03 2 286 482 29 GLU HG2 H 2.06 0.03 2 287 482 29 GLU HG3 H 2.46 0.03 2 288 482 29 GLU C C 180.22 0.20 1 289 482 29 GLU CA C 62.49 0.20 1 290 482 29 GLU CB C 31.52 0.20 1 291 482 29 GLU CG C 39.79 0.20 1 292 482 29 GLU N N 119.04 0.30 1 293 483 30 ASN H H 7.85 0.03 1 294 483 30 ASN HA H 4.50 0.03 1 295 483 30 ASN HB2 H 2.75 0.03 2 296 483 30 ASN HB3 H 3.10 0.03 2 297 483 30 ASN HD21 H 7.19 0.03 2 298 483 30 ASN HD22 H 7.79 0.03 2 299 483 30 ASN C C 179.06 0.20 1 300 483 30 ASN CA C 58.38 0.20 1 301 483 30 ASN CB C 40.55 0.20 1 302 483 30 ASN N N 117.42 0.30 1 303 483 30 ASN ND2 N 114.59 0.30 1 304 484 31 PHE H H 7.82 0.03 1 305 484 31 PHE HA H 3.64 0.03 1 306 484 31 PHE HB2 H 2.24 0.03 2 307 484 31 PHE HB3 H 3.19 0.03 2 308 484 31 PHE HD1 H 6.84 0.03 3 309 484 31 PHE HE1 H 6.95 0.03 3 310 484 31 PHE C C 178.62 0.20 1 311 484 31 PHE CA C 63.51 0.20 1 312 484 31 PHE CB C 39.94 0.20 1 313 484 31 PHE CD1 C 133.81 0.20 1 314 484 31 PHE CE1 C 132.25 0.20 1 315 484 31 PHE N N 123.28 0.30 1 316 485 32 LEU H H 8.19 0.03 1 317 485 32 LEU HA H 3.44 0.03 1 318 485 32 LEU HB2 H 0.95 0.03 2 319 485 32 LEU HB3 H 1.96 0.03 2 320 485 32 LEU HG H 1.21 0.03 1 321 485 32 LEU HD1 H 0.54 0.03 2 322 485 32 LEU HD2 H 0.46 0.03 2 323 485 32 LEU C C 181.66 0.20 1 324 485 32 LEU CA C 59.85 0.20 1 325 485 32 LEU CB C 43.70 0.20 1 326 485 32 LEU CG C 28.46 0.20 1 327 485 32 LEU CD1 C 24.86 0.20 2 328 485 32 LEU CD2 C 29.04 0.20 2 329 485 32 LEU N N 118.69 0.30 1 330 486 33 ARG H H 8.14 0.03 1 331 486 33 ARG HA H 3.50 0.03 1 332 486 33 ARG HB2 H 0.95 0.03 2 333 486 33 ARG HB3 H 1.77 0.03 2 334 486 33 ARG HD3 H 2.77 0.03 2 335 486 33 ARG HE H 7.46 0.03 1 336 486 33 ARG HH11 H 7.82 0.03 2 337 486 33 ARG HH12 H 5.99 0.03 2 338 486 33 ARG C C 180.32 0.20 1 339 486 33 ARG CA C 63.02 0.20 1 340 486 33 ARG CB C 32.95 0.20 1 341 486 33 ARG CD C 44.97 0.20 1 342 486 33 ARG N N 119.81 0.30 1 343 486 33 ARG NE N 88.26 0.30 1 344 486 33 ARG NH1 N 86.89 0.30 1 345 487 34 CYS H H 7.37 0.03 1 346 487 34 CYS HA H 4.09 0.03 1 347 487 34 CYS HB2 H 2.22 0.03 2 348 487 34 CYS HB3 H 3.29 0.03 2 349 487 34 CYS HG H 3.11 0.03 1 350 487 34 CYS C C 177.97 0.20 1 351 487 34 CYS CA C 66.47 0.20 1 352 487 34 CYS CB C 28.70 0.20 1 353 487 34 CYS N N 116.92 0.30 1 354 488 35 LEU H H 6.95 0.03 1 355 488 35 LEU HA H 3.85 0.03 1 356 488 35 LEU HB2 H 1.02 0.03 2 357 488 35 LEU HB3 H 1.82 0.03 2 358 488 35 LEU HG H 1.12 0.03 1 359 488 35 LEU HD1 H 0.23 0.03 2 360 488 35 LEU HD2 H 0.04 0.03 2 361 488 35 LEU C C 180.69 0.20 1 362 488 35 LEU CA C 60.34 0.20 1 363 488 35 LEU CB C 41.58 0.20 1 364 488 35 LEU CG C 29.18 0.20 1 365 488 35 LEU CD1 C 27.52 0.20 2 366 488 35 LEU CD2 C 24.52 0.20 2 367 488 35 LEU N N 117.26 0.30 1 368 489 36 VAL H H 8.27 0.03 1 369 489 36 VAL HA H 3.77 0.03 1 370 489 36 VAL HB H 2.43 0.03 1 371 489 36 VAL HG1 H 1.11 0.03 2 372 489 36 VAL HG2 H 1.01 0.03 2 373 489 36 VAL C C 180.88 0.20 1 374 489 36 VAL CA C 69.54 0.20 1 375 489 36 VAL CB C 33.38 0.20 1 376 489 36 VAL CG1 C 26.14 0.20 2 377 489 36 VAL CG2 C 23.48 0.20 2 378 489 36 VAL N N 120.21 0.30 1 379 490 37 ILE H H 7.63 0.03 1 380 490 37 ILE HA H 4.09 0.03 1 381 490 37 ILE HB H 2.04 0.03 1 382 490 37 ILE HG12 H 2.05 0.03 2 383 490 37 ILE HG13 H 1.70 0.03 2 384 490 37 ILE HG2 H 1.34 0.03 1 385 490 37 ILE HD1 H 1.07 0.03 1 386 490 37 ILE C C 180.22 0.20 1 387 490 37 ILE CA C 67.89 0.20 1 388 490 37 ILE CB C 39.87 0.20 1 389 490 37 ILE CG1 C 28.38 0.20 1 390 490 37 ILE CG2 C 21.89 0.20 1 391 490 37 ILE CD1 C 15.83 0.20 1 392 490 37 ILE N N 110.84 0.30 1 393 491 38 PHE H H 7.80 0.03 1 394 491 38 PHE HA H 4.45 0.03 1 395 491 38 PHE HB2 H 3.11 0.03 2 396 491 38 PHE HB3 H 3.53 0.03 2 397 491 38 PHE HD1 H 7.47 0.03 3 398 491 38 PHE HE1 H 7.14 0.03 3 399 491 38 PHE HZ H 7.25 0.03 1 400 491 38 PHE C C 180.72 0.20 1 401 491 38 PHE CA C 64.08 0.20 1 402 491 38 PHE CB C 42.05 0.20 1 403 491 38 PHE N N 125.38 0.30 1 404 492 39 ASN H H 9.68 0.03 1 405 492 39 ASN HA H 4.37 0.03 1 406 492 39 ASN HB2 H 2.96 0.03 2 407 492 39 ASN HB3 H 3.42 0.03 2 408 492 39 ASN C C 180.07 0.20 1 409 492 39 ASN CA C 57.55 0.20 1 410 492 39 ASN CB C 39.73 0.20 1 411 492 39 ASN N N 126.12 0.30 1 412 493 40 GLN H H 7.66 0.03 1 413 493 40 GLN HA H 4.21 0.03 1 414 493 40 GLN HB2 H 1.51 0.03 2 415 493 40 GLN HB3 H 2.24 0.03 2 416 493 40 GLN HG2 H 2.50 0.03 2 417 493 40 GLN HG3 H 2.60 0.03 2 418 493 40 GLN HE21 H 7.03 0.03 2 419 493 40 GLN HE22 H 7.28 0.03 2 420 493 40 GLN C C 175.91 0.20 1 421 493 40 GLN CA C 57.97 0.20 1 422 493 40 GLN CB C 30.39 0.20 1 423 493 40 GLN CG C 36.59 0.20 1 424 493 40 GLN N N 115.85 0.30 1 425 493 40 GLN NE2 N 112.70 0.30 1 426 494 41 GLU H H 8.04 0.03 1 427 494 41 GLU HA H 3.90 0.03 1 428 494 41 GLU HB3 H 2.10 0.03 2 429 494 41 GLU HG2 H 1.94 0.03 2 430 494 41 GLU HG3 H 1.99 0.03 2 431 494 41 GLU C C 177.78 0.20 1 432 494 41 GLU CA C 59.16 0.20 1 433 494 41 GLU CB C 28.39 0.20 1 434 494 41 GLU CG C 39.38 0.20 1 435 494 41 GLU N N 113.67 0.30 1 436 495 42 VAL H H 7.82 0.03 1 437 495 42 VAL HA H 3.48 0.03 1 438 495 42 VAL HB H 1.94 0.03 1 439 495 42 VAL HG1 H 0.93 0.03 2 440 495 42 VAL HG2 H 0.27 0.03 2 441 495 42 VAL C C 177.06 0.20 1 442 495 42 VAL CA C 67.12 0.20 1 443 495 42 VAL CB C 34.20 0.20 1 444 495 42 VAL CG1 C 24.39 0.20 2 445 495 42 VAL CG2 C 24.71 0.20 2 446 495 42 VAL N N 117.97 0.30 1 447 496 43 ILE H H 6.54 0.03 1 448 496 43 ILE HA H 5.07 0.03 1 449 496 43 ILE HB H 2.29 0.03 1 450 496 43 ILE HG12 H 1.78 0.03 2 451 496 43 ILE HG13 H 0.81 0.03 2 452 496 43 ILE HG2 H 0.80 0.03 1 453 496 43 ILE HD1 H 0.98 0.03 1 454 496 43 ILE C C 176.51 0.20 1 455 496 43 ILE CA C 59.66 0.20 1 456 496 43 ILE CB C 42.98 0.20 1 457 496 43 ILE CG1 C 27.00 0.20 1 458 496 43 ILE CG2 C 19.77 0.20 1 459 496 43 ILE CD1 C 17.25 0.20 1 460 496 43 ILE N N 105.67 0.30 1 461 497 44 SER H H 9.67 0.03 1 462 497 44 SER HA H 4.82 0.03 1 463 497 44 SER HB2 H 4.06 0.03 2 464 497 44 SER HB3 H 4.58 0.03 2 465 497 44 SER C C 177.88 0.20 1 466 497 44 SER CA C 58.58 0.20 1 467 497 44 SER CB C 68.75 0.20 1 468 497 44 SER N N 118.27 0.30 1 469 498 45 ARG H H 9.14 0.03 1 470 498 45 ARG HA H 4.02 0.03 1 471 498 45 ARG HB2 H 1.81 0.03 2 472 498 45 ARG HB3 H 2.11 0.03 2 473 498 45 ARG HG2 H 1.73 0.03 2 474 498 45 ARG HG3 H 2.25 0.03 2 475 498 45 ARG HD3 H 3.31 0.03 2 476 498 45 ARG C C 179.25 0.20 1 477 498 45 ARG CA C 62.76 0.20 1 478 498 45 ARG CB C 32.64 0.20 1 479 498 45 ARG CG C 31.37 0.20 1 480 498 45 ARG CD C 46.04 0.20 1 481 498 45 ARG N N 119.61 0.30 1 482 499 46 ALA H H 8.34 0.03 1 483 499 46 ALA HA H 3.99 0.03 1 484 499 46 ALA HB H 1.57 0.03 1 485 499 46 ALA C C 183.07 0.20 1 486 499 46 ALA CA C 57.54 0.20 1 487 499 46 ALA CB C 20.73 0.20 1 488 499 46 ALA N N 120.56 0.30 1 489 500 47 GLU H H 7.83 0.03 1 490 500 47 GLU HA H 4.00 0.03 1 491 500 47 GLU HB2 H 1.76 0.03 2 492 500 47 GLU HB3 H 2.56 0.03 2 493 500 47 GLU HG2 H 2.30 0.03 2 494 500 47 GLU HG3 H 2.46 0.03 2 495 500 47 GLU C C 180.22 0.20 1 496 500 47 GLU CA C 60.84 0.20 1 497 500 47 GLU CB C 32.49 0.20 1 498 500 47 GLU CG C 40.45 0.20 1 499 500 47 GLU N N 119.04 0.30 1 500 501 48 LEU H H 8.59 0.03 1 501 501 48 LEU HA H 4.04 0.03 1 502 501 48 LEU HB2 H 1.45 0.03 2 503 501 48 LEU HB3 H 2.25 0.03 2 504 501 48 LEU HG H 1.60 0.03 1 505 501 48 LEU HD1 H 0.90 0.03 2 506 501 48 LEU HD2 H 0.55 0.03 2 507 501 48 LEU C C 179.60 0.20 1 508 501 48 LEU CA C 60.70 0.20 1 509 501 48 LEU CB C 42.74 0.20 1 510 501 48 LEU CG C 29.57 0.20 1 511 501 48 LEU CD1 C 26.12 0.20 2 512 501 48 LEU CD2 C 28.61 0.20 2 513 501 48 LEU N N 121.06 0.30 1 514 502 49 VAL H H 7.84 0.03 1 515 502 49 VAL HA H 3.57 0.03 1 516 502 49 VAL HB H 1.91 0.03 1 517 502 49 VAL HG1 H 0.72 0.03 2 518 502 49 VAL HG2 H 0.61 0.03 2 519 502 49 VAL C C 179.28 0.20 1 520 502 49 VAL CA C 70.07 0.20 1 521 502 49 VAL CB C 33.60 0.20 1 522 502 49 VAL CG1 C 26.52 0.20 2 523 502 49 VAL CG2 C 23.71 0.20 2 524 502 49 VAL N N 117.97 0.30 1 525 503 50 GLN H H 7.55 0.03 1 526 503 50 GLN HA H 4.13 0.03 1 527 503 50 GLN HB2 H 2.22 0.03 2 528 503 50 GLN HB3 H 2.29 0.03 2 529 503 50 GLN HG2 H 2.45 0.03 2 530 503 50 GLN HG3 H 2.49 0.03 2 531 503 50 GLN HE21 H 6.67 0.03 2 532 503 50 GLN HE22 H 7.35 0.03 2 533 503 50 GLN C C 182.03 0.20 1 534 503 50 GLN CA C 61.27 0.20 1 535 503 50 GLN CB C 30.57 0.20 1 536 503 50 GLN CG C 36.01 0.20 1 537 503 50 GLN N N 117.59 0.30 1 538 503 50 GLN NE2 N 111.07 0.30 1 539 504 51 LEU H H 8.77 0.03 1 540 504 51 LEU HA H 4.25 0.03 1 541 504 51 LEU HB2 H 1.71 0.03 2 542 504 51 LEU HB3 H 1.98 0.03 2 543 504 51 LEU HG H 2.00 0.03 1 544 504 51 LEU HD1 H 0.82 0.03 2 545 504 51 LEU HD2 H 0.73 0.03 2 546 504 51 LEU C C 181.29 0.20 1 547 504 51 LEU CA C 59.62 0.20 1 548 504 51 LEU CB C 44.62 0.20 1 549 504 51 LEU CG C 28.79 0.20 1 550 504 51 LEU CD1 C 27.88 0.20 2 551 504 51 LEU CD2 C 25.50 0.20 2 552 504 51 LEU N N 120.32 0.30 1 553 505 52 VAL H H 8.16 0.03 1 554 505 52 VAL HA H 4.89 0.03 1 555 505 52 VAL HB H 2.56 0.03 1 556 505 52 VAL HG1 H 1.10 0.03 2 557 505 52 VAL HG2 H 1.04 0.03 2 558 505 52 VAL C C 179.97 0.20 1 559 505 52 VAL CA C 63.65 0.20 1 560 505 52 VAL CB C 34.20 0.20 1 561 505 52 VAL CG1 C 22.30 0.20 2 562 505 52 VAL CG2 C 23.70 0.20 2 563 505 52 VAL N N 105.83 0.30 1 564 506 53 SER H H 7.97 0.03 1 565 506 53 SER HA H 3.83 0.03 1 566 506 53 SER HB3 H 4.26 0.03 2 567 506 53 SER CA C 65.94 0.20 1 568 506 53 SER CB C 64.38 0.20 1 569 506 53 SER N N 123.25 0.30 1 570 507 54 PRO HA H 4.26 0.03 1 571 507 54 PRO HB2 H 1.07 0.03 2 572 507 54 PRO HB3 H 2.21 0.03 2 573 507 54 PRO HG3 H 1.95 0.03 2 574 507 54 PRO HD2 H 3.68 0.03 2 575 507 54 PRO HD3 H 3.83 0.03 2 576 507 54 PRO C C 179.10 0.20 1 577 507 54 PRO CA C 67.82 0.20 1 578 507 54 PRO CB C 33.73 0.20 1 579 507 54 PRO CG C 30.82 0.20 1 580 507 54 PRO CD C 53.45 0.20 1 581 508 55 PHE H H 7.28 0.03 1 582 508 55 PHE HA H 4.37 0.03 1 583 508 55 PHE HB2 H 2.97 0.03 2 584 508 55 PHE HB3 H 3.14 0.03 2 585 508 55 PHE HD2 H 7.22 0.03 3 586 508 55 PHE HE2 H 7.43 0.03 3 587 508 55 PHE HZ H 7.16 0.03 1 588 508 55 PHE C C 178.01 0.20 1 589 508 55 PHE CA C 60.76 0.20 1 590 508 55 PHE CB C 41.34 0.20 1 591 508 55 PHE N N 112.67 0.30 1 592 509 56 LEU H H 7.32 0.03 1 593 509 56 LEU HA H 4.48 0.03 1 594 509 56 LEU HB2 H 0.79 0.03 2 595 509 56 LEU HB3 H 1.17 0.03 2 596 509 56 LEU HG H 1.40 0.03 1 597 509 56 LEU HD1 H 0.62 0.03 2 598 509 56 LEU HD2 H 0.48 0.03 2 599 509 56 LEU C C 180.06 0.20 1 600 509 56 LEU CA C 56.65 0.20 1 601 509 56 LEU CB C 44.91 0.20 1 602 509 56 LEU CG C 29.39 0.20 1 603 509 56 LEU CD1 C 28.43 0.20 2 604 509 56 LEU CD2 C 24.88 0.20 2 605 509 56 LEU N N 112.30 0.30 1 606 510 57 GLY H H 8.36 0.03 1 607 510 57 GLY HA2 H 3.44 0.03 2 608 510 57 GLY HA3 H 3.79 0.03 2 609 510 57 GLY C C 177.04 0.20 1 610 510 57 GLY CA C 49.37 0.20 1 611 510 57 GLY N N 108.30 0.30 1 612 511 58 LYS H H 7.09 0.03 1 613 511 58 LYS HA H 4.01 0.03 1 614 511 58 LYS HB2 H 1.12 0.03 2 615 511 58 LYS HB3 H 1.23 0.03 2 616 511 58 LYS HG2 H 0.83 0.03 2 617 511 58 LYS HG3 H 0.96 0.03 2 618 511 58 LYS HD3 H 1.48 0.03 2 619 511 58 LYS HE3 H 2.87 0.03 2 620 511 58 LYS C C 176.53 0.20 1 621 511 58 LYS CA C 58.23 0.20 1 622 511 58 LYS CB C 33.64 0.20 1 623 511 58 LYS CG C 26.50 0.20 1 624 511 58 LYS CD C 31.09 0.20 1 625 511 58 LYS CE C 43.91 0.20 1 626 511 58 LYS N N 116.10 0.30 1 627 512 59 PHE H H 7.80 0.03 1 628 512 59 PHE HA H 5.21 0.03 1 629 512 59 PHE HB2 H 3.10 0.03 2 630 512 59 PHE HB3 H 3.23 0.03 2 631 512 59 PHE HD2 H 7.21 0.03 3 632 512 59 PHE HE2 H 7.28 0.03 3 633 512 59 PHE CA C 55.98 0.20 1 634 512 59 PHE CB C 41.58 0.20 1 635 512 59 PHE CD2 C 134.73 0.20 1 636 512 59 PHE CE2 C 133.20 0.20 1 637 512 59 PHE N N 119.68 0.30 1 638 513 60 PRO HA H 4.33 0.03 1 639 513 60 PRO HB2 H 2.09 0.03 2 640 513 60 PRO HB3 H 2.51 0.03 2 641 513 60 PRO HG2 H 2.08 0.03 2 642 513 60 PRO HG3 H 2.21 0.03 2 643 513 60 PRO HD2 H 3.58 0.03 2 644 513 60 PRO HD3 H 3.88 0.03 2 645 513 60 PRO C C 180.28 0.20 1 646 513 60 PRO CA C 68.54 0.20 1 647 513 60 PRO CB C 34.17 0.20 1 648 513 60 PRO CG C 29.91 0.20 1 649 513 60 PRO CD C 52.59 0.20 1 650 514 61 GLU H H 9.15 0.03 1 651 514 61 GLU HA H 4.33 0.03 1 652 514 61 GLU HB3 H 2.17 0.03 2 653 514 61 GLU HG2 H 2.38 0.03 2 654 514 61 GLU HG3 H 2.47 0.03 2 655 514 61 GLU C C 182.42 0.20 1 656 514 61 GLU CA C 61.98 0.20 1 657 514 61 GLU CB C 31.29 0.20 1 658 514 61 GLU CG C 38.77 0.20 1 659 514 61 GLU N N 117.06 0.30 1 660 515 62 LEU H H 7.71 0.03 1 661 515 62 LEU HA H 4.67 0.03 1 662 515 62 LEU HB2 H 1.51 0.03 2 663 515 62 LEU HB3 H 2.31 0.03 2 664 515 62 LEU HG H 1.85 0.03 1 665 515 62 LEU HD1 H 0.72 0.03 2 666 515 62 LEU HD2 H 0.45 0.03 2 667 515 62 LEU C C 181.28 0.20 1 668 515 62 LEU CA C 59.02 0.20 1 669 515 62 LEU CB C 43.48 0.20 1 670 515 62 LEU CG C 29.09 0.20 1 671 515 62 LEU CD1 C 24.50 0.20 2 672 515 62 LEU CD2 C 27.05 0.20 2 673 515 62 LEU N N 119.58 0.30 1 674 516 63 PHE H H 8.98 0.03 1 675 516 63 PHE HA H 4.88 0.03 1 676 516 63 PHE HB3 H 3.42 0.03 2 677 516 63 PHE HD2 H 7.49 0.03 3 678 516 63 PHE HE2 H 7.36 0.03 3 679 516 63 PHE HZ H 7.45 0.03 1 680 516 63 PHE C C 180.67 0.20 1 681 516 63 PHE CA C 58.95 0.20 1 682 516 63 PHE CB C 39.19 0.20 1 683 516 63 PHE CD2 C 132.70 0.20 1 684 516 63 PHE CE2 C 133.25 0.20 1 685 516 63 PHE N N 121.85 0.30 1 686 517 64 ASN H H 9.09 0.03 1 687 517 64 ASN HA H 4.41 0.03 1 688 517 64 ASN HB2 H 2.85 0.03 2 689 517 64 ASN HB3 H 3.03 0.03 2 690 517 64 ASN HD21 H 7.02 0.03 2 691 517 64 ASN HD22 H 7.61 0.03 2 692 517 64 ASN C C 179.66 0.20 1 693 517 64 ASN CA C 58.45 0.20 1 694 517 64 ASN CB C 39.94 0.20 1 695 517 64 ASN N N 117.19 0.30 1 696 517 64 ASN ND2 N 112.81 0.30 1 697 518 65 TRP H H 7.79 0.03 1 698 518 65 TRP HA H 4.03 0.03 1 699 518 65 TRP HB2 H 3.48 0.03 2 700 518 65 TRP HB3 H 3.64 0.03 2 701 518 65 TRP HD1 H 7.22 0.03 1 702 518 65 TRP HE1 H 9.93 0.03 1 703 518 65 TRP HE3 H 6.17 0.03 1 704 518 65 TRP HZ2 H 7.06 0.03 1 705 518 65 TRP HZ3 H 5.82 0.03 1 706 518 65 TRP HH2 H 5.96 0.03 1 707 518 65 TRP C C 180.35 0.20 1 708 518 65 TRP CA C 64.52 0.20 1 709 518 65 TRP CB C 31.70 0.20 1 710 518 65 TRP CD1 C 129.12 0.20 1 711 518 65 TRP CE3 C 122.84 0.20 1 712 518 65 TRP CZ2 C 115.28 0.20 1 713 518 65 TRP CZ3 C 122.84 0.20 1 714 518 65 TRP CH2 C 125.24 0.20 1 715 518 65 TRP N N 122.42 0.30 1 716 518 65 TRP NE1 N 129.41 0.30 1 717 519 66 PHE H H 8.43 0.03 1 718 519 66 PHE HA H 3.89 0.03 1 719 519 66 PHE HB3 H 3.62 0.03 2 720 519 66 PHE HD2 H 7.30 0.03 3 721 519 66 PHE HE2 H 7.01 0.03 3 722 519 66 PHE C C 178.53 0.20 1 723 519 66 PHE CA C 64.62 0.20 1 724 519 66 PHE CB C 42.84 0.20 1 725 519 66 PHE N N 120.96 0.30 1 726 520 67 LYS H H 8.65 0.03 1 727 520 67 LYS HA H 3.59 0.03 1 728 520 67 LYS HB2 H 1.84 0.03 2 729 520 67 LYS HB3 H 1.92 0.03 2 730 520 67 LYS HG2 H 0.95 0.03 2 731 520 67 LYS HG3 H 1.39 0.03 2 732 520 67 LYS HD2 H 1.21 0.03 2 733 520 67 LYS HD3 H 1.29 0.03 2 734 520 67 LYS HE2 H 1.66 0.03 2 735 520 67 LYS HE3 H 1.76 0.03 2 736 520 67 LYS C C 180.35 0.20 1 737 520 67 LYS CA C 63.13 0.20 1 738 520 67 LYS CB C 34.55 0.20 1 739 520 67 LYS CG C 29.14 0.20 1 740 520 67 LYS CD C 31.82 0.20 1 741 520 67 LYS CE C 42.91 0.20 1 742 520 67 LYS N N 117.42 0.30 1 743 521 68 ASN H H 8.06 0.03 1 744 521 68 ASN HA H 4.35 0.03 1 745 521 68 ASN HB2 H 2.55 0.03 2 746 521 68 ASN HB3 H 2.71 0.03 2 747 521 68 ASN HD21 H 6.82 0.03 2 748 521 68 ASN HD22 H 7.46 0.03 2 749 521 68 ASN C C 180.45 0.20 1 750 521 68 ASN CA C 58.31 0.20 1 751 521 68 ASN CB C 40.23 0.20 1 752 521 68 ASN N N 118.07 0.30 1 753 521 68 ASN ND2 N 113.33 0.30 1 754 522 69 PHE H H 8.39 0.03 1 755 522 69 PHE HA H 3.82 0.03 1 756 522 69 PHE HB2 H 1.95 0.03 2 757 522 69 PHE HB3 H 2.51 0.03 2 758 522 69 PHE HD2 H 6.82 0.03 3 759 522 69 PHE HE2 H 7.09 0.03 3 760 522 69 PHE HZ H 7.24 0.03 1 761 522 69 PHE C C 178.35 0.20 1 762 522 69 PHE CA C 62.41 0.20 1 763 522 69 PHE CB C 41.19 0.20 1 764 522 69 PHE N N 124.62 0.30 1 765 523 70 LEU H H 7.18 0.03 1 766 523 70 LEU HA H 3.69 0.03 1 767 523 70 LEU HB2 H 1.30 0.03 2 768 523 70 LEU HB3 H 1.57 0.03 2 769 523 70 LEU HG H 1.36 0.03 1 770 523 70 LEU HD1 H 0.49 0.03 2 771 523 70 LEU HD2 H 0.35 0.03 2 772 523 70 LEU C C 179.01 0.20 1 773 523 70 LEU CA C 56.79 0.20 1 774 523 70 LEU CB C 45.88 0.20 1 775 523 70 LEU CG C 28.98 0.20 1 776 523 70 LEU CD1 C 26.32 0.20 2 777 523 70 LEU CD2 C 29.02 0.20 2 778 523 70 LEU N N 114.14 0.30 1 779 524 71 GLY H H 7.70 0.03 1 780 524 71 GLY HA2 H 3.68 0.03 2 781 524 71 GLY HA3 H 3.87 0.03 2 782 524 71 GLY C C 176.32 0.20 1 783 524 71 GLY CA C 47.88 0.20 1 784 524 71 GLY N N 109.42 0.30 1 785 525 72 TYR H H 8.04 0.03 1 786 525 72 TYR HA H 4.32 0.03 1 787 525 72 TYR HB2 H 2.56 0.03 2 788 525 72 TYR HB3 H 2.76 0.03 2 789 525 72 TYR HD2 H 6.89 0.03 3 790 525 72 TYR HE2 H 6.74 0.03 3 791 525 72 TYR C C 176.38 0.20 1 792 525 72 TYR CA C 60.30 0.20 1 793 525 72 TYR CB C 41.41 0.20 1 794 525 72 TYR CD2 C 134.85 0.20 1 795 525 72 TYR CE2 C 120.31 0.20 1 796 525 72 TYR N N 121.25 0.30 1 797 526 73 LYS H H 7.84 0.03 1 798 526 73 LYS HA H 4.22 0.03 1 799 526 73 LYS HB2 H 1.54 0.03 2 800 526 73 LYS HB3 H 1.68 0.03 2 801 526 73 LYS HG3 H 1.26 0.03 2 802 526 73 LYS HD3 H 1.57 0.03 2 803 526 73 LYS HE3 H 2.90 0.03 2 804 526 73 LYS C C 177.09 0.20 1 805 526 73 LYS CA C 57.24 0.20 1 806 526 73 LYS CB C 36.08 0.20 1 807 526 73 LYS CG C 26.59 0.20 1 808 526 73 LYS CD C 31.07 0.20 1 809 526 73 LYS CE C 44.16 0.20 1 810 526 73 LYS N N 127.46 0.30 1 811 527 74 GLU H H 8.17 0.03 1 812 527 74 GLU HA H 4.11 0.03 1 813 527 74 GLU HB2 H 1.85 0.03 2 814 527 74 GLU HB3 H 2.04 0.03 2 815 527 74 GLU HG3 H 2.23 0.03 2 816 527 74 GLU C C 177.50 0.20 1 817 527 74 GLU CA C 58.70 0.20 1 818 527 74 GLU CB C 32.43 0.20 1 819 527 74 GLU CG C 38.55 0.20 1 820 527 74 GLU N N 123.15 0.30 1 821 528 75 SER H H 7.83 0.03 1 822 528 75 SER HA H 4.20 0.03 1 823 528 75 SER HB3 H 3.81 0.03 2 824 528 75 SER CA C 61.91 0.20 1 825 528 75 SER CB C 66.86 0.20 1 826 528 75 SER N N 122.39 0.30 1 stop_ save_