data_18664 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments of human NSD3 PHD5-C5HCH domain ; _BMRB_accession_number 18664 _BMRB_flat_file_name bmr18664.str _Entry_type original _Submission_date 2012-08-16 _Accession_date 2012-08-16 _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 He Chao . . 2 Li Fudong . . 3 Wu Jihui . . 4 Shi Yunyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 481 "13C chemical shifts" 331 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-25 update BMRB 'update entry citation' 2013-02-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Methyltransferase NSD3 Has Chromatin-binding Motifs, PHD5-C5HCH, That Are Distinct from Other NSD (Nuclear Receptor SET Domain) Family Members in Their Histone H3 Recognition.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23269674 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He Chao . . 2 Li Fudong . . 3 Zhang Jiahai . . 4 Wu Jihui . . 5 Shi Yunyu . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 288 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4692 _Page_last 4703 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NSD3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NSD3 $NSD3 'Zinc Ions' $entity_ZN 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_NSD3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NSD3 _Molecular_mass . _Mol_thiol_state 'free disulfide and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; SNARKIKTEPKQMHEDYCFQ CGDGGELVMCDKKDCPKAYH LLCLNLTQPPYGKWECPWHQ CDECSSAAVSFCEFCPHSFC KDHEKGALVPSALEGRLCCS EHDPMAP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1307 SER 2 1308 ASN 3 1309 ALA 4 1310 ARG 5 1311 LYS 6 1312 ILE 7 1313 LYS 8 1314 THR 9 1315 GLU 10 1316 PRO 11 1317 LYS 12 1318 GLN 13 1319 MET 14 1320 HIS 15 1321 GLU 16 1322 ASP 17 1323 TYR 18 1324 CYS 19 1325 PHE 20 1326 GLN 21 1327 CYS 22 1328 GLY 23 1329 ASP 24 1330 GLY 25 1331 GLY 26 1332 GLU 27 1333 LEU 28 1334 VAL 29 1335 MET 30 1336 CYS 31 1337 ASP 32 1338 LYS 33 1339 LYS 34 1340 ASP 35 1341 CYS 36 1342 PRO 37 1343 LYS 38 1344 ALA 39 1345 TYR 40 1346 HIS 41 1347 LEU 42 1348 LEU 43 1349 CYS 44 1350 LEU 45 1351 ASN 46 1352 LEU 47 1353 THR 48 1354 GLN 49 1355 PRO 50 1356 PRO 51 1357 TYR 52 1358 GLY 53 1359 LYS 54 1360 TRP 55 1361 GLU 56 1362 CYS 57 1363 PRO 58 1364 TRP 59 1365 HIS 60 1366 GLN 61 1367 CYS 62 1368 ASP 63 1369 GLU 64 1370 CYS 65 1371 SER 66 1372 SER 67 1373 ALA 68 1374 ALA 69 1375 VAL 70 1376 SER 71 1377 PHE 72 1378 CYS 73 1379 GLU 74 1380 PHE 75 1381 CYS 76 1382 PRO 77 1383 HIS 78 1384 SER 79 1385 PHE 80 1386 CYS 81 1387 LYS 82 1388 ASP 83 1389 HIS 84 1390 GLU 85 1391 LYS 86 1392 GLY 87 1393 ALA 88 1394 LEU 89 1395 VAL 90 1396 PRO 91 1397 SER 92 1398 ALA 93 1399 LEU 94 1400 GLU 95 1401 GLY 96 1402 ARG 97 1403 LEU 98 1404 CYS 99 1405 CYS 100 1406 SER 101 1407 GLU 102 1408 HIS 103 1409 ASP 104 1410 PRO 105 1411 MET 106 1412 ALA 107 1413 PRO 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 4GND "Crystal Structure Of Nsd3 Tandem Phd5-c5hch Domains" 100.00 107 100.00 100.00 7.98e-72 PDB 4GNE "Crystal Structure Of Nsd3 Tandem Phd5-c5hch Domains Complexed With H3 Peptide 1-7" 100.00 107 100.00 100.00 7.98e-72 PDB 4GNF "Crystal Structure Of Nsd3 Tandem Phd5-c5hch Domains Complexed With H3 Peptide 1-15" 100.00 107 100.00 100.00 7.98e-72 PDB 4GNG "Crystal Structure Of Nsd3 Tandem Phd5-c5hch Domains Complexed With H3k9me3 Peptide" 100.00 107 100.00 100.00 7.98e-72 DBJ BAG10672 "histone-lysine N-methyltransferase NSD3 [synthetic construct]" 97.20 1437 100.00 100.00 1.67e-66 EMBL CAC28350 "putative chromatin modulator [Homo sapiens]" 97.20 1437 100.00 100.00 1.58e-66 EMBL CAC28351 "Putative Chromatin modulator [Homo sapiens]" 97.20 1388 100.00 100.00 1.57e-66 GB AAI01718 "WHSC1L1 protein, isoform long [Homo sapiens]" 97.20 1437 100.00 100.00 1.67e-66 GB AAI13470 "Wolf-Hirschhorn syndrome candidate 1-like 1 [Homo sapiens]" 97.20 1437 100.00 100.00 1.67e-66 GB AAI15007 "Wolf-Hirschhorn syndrome candidate 1-like 1 [Homo sapiens]" 97.20 1437 100.00 100.00 1.56e-66 GB AAI43511 "WHSC1L1 protein [Homo sapiens]" 97.20 1426 100.00 100.00 1.59e-66 GB AAK00355 "putative protein WHSC1L1l [Homo sapiens]" 97.20 1437 100.00 100.00 1.67e-66 REF NP_075447 "histone-lysine N-methyltransferase NSD3 isoform long [Homo sapiens]" 97.20 1437 100.00 100.00 1.67e-66 REF XP_001091186 "PREDICTED: histone-lysine N-methyltransferase NSD3 isoform 2 [Macaca mulatta]" 97.20 1419 100.00 100.00 1.58e-66 REF XP_001170799 "PREDICTED: histone-lysine N-methyltransferase NSD3 isoform X5 [Pan troglodytes]" 97.20 1388 99.04 99.04 1.12e-65 REF XP_002757007 "PREDICTED: histone-lysine N-methyltransferase NSD3 isoform X4 [Callithrix jacchus]" 97.20 1427 99.04 100.00 4.23e-66 REF XP_002757008 "PREDICTED: histone-lysine N-methyltransferase NSD3 isoform X2 [Callithrix jacchus]" 97.20 1438 99.04 100.00 4.04e-66 SP Q9BZ95 "RecName: Full=Histone-lysine N-methyltransferase NSD3; AltName: Full=Nuclear SET domain-containing protein 3; AltName: Full=Pro" 97.20 1437 100.00 100.00 1.67e-66 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NSD3 Humans 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 $NSD3 'recombinant technology' . Escherichia coli . Pet22b 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 $NSD3 0.8 mM '[U-99% 13C; U-99% 15N]' 'potassium chloride' 150 mM 'natural abundance' Bis-Tris 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_N15_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NSD3 0.6 mM '[U-98% 15N]' 'potassium chloride' 150 mM 'natural abundance' Bis-Tris 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $N15_sample save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCACO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20mM Bis-Tris PH7.0, 150mM Nacl.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.773 internal indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1 water N 15 protons ppm 4.773 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HNCO' '3D HN(CO)CA' '3D C(CO)NH' '3D 1H-15N NOESY' '3D HCACO' stop_ loop_ _Sample_label $N15_sample $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name NSD3 _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 1311 5 LYS HA H 4.374 0.003 1 2 1311 5 LYS HB2 H 1.680 0.010 1 3 1311 5 LYS HB3 H 1.680 0.010 1 4 1311 5 LYS HG2 H 1.371 0.000 1 5 1311 5 LYS HG3 H 1.371 0.000 1 6 1311 5 LYS HE2 H 2.970 0.000 1 7 1311 5 LYS HE3 H 2.970 0.000 1 8 1311 5 LYS CA C 56.533 0.000 1 9 1311 5 LYS CB C 33.270 0.000 1 10 1311 5 LYS CG C 24.762 0.000 1 11 1311 5 LYS CD C 29.093 0.000 1 12 1311 5 LYS CE C 42.230 0.000 1 13 1311 5 LYS C C 176.092 0.000 1 14 1312 6 ILE H H 8.421 0.004 1 15 1312 6 ILE HA H 4.128 0.003 1 16 1312 6 ILE HB H 1.829 0.002 1 17 1312 6 ILE HG12 H 1.181 0.000 1 18 1312 6 ILE HG13 H 1.432 0.000 1 19 1312 6 ILE CA C 58.938 1.632 1 20 1312 6 ILE CB C 36.533 1.522 1 21 1312 6 ILE CG1 C 27.082 0.000 1 22 1312 6 ILE CG2 C 17.460 0.000 1 23 1312 6 ILE CD1 C 12.483 0.000 1 24 1312 6 ILE N N 124.216 0.041 1 25 1312 6 ILE C C 175.890 0.000 1 26 1313 7 LYS H H 8.453 0.001 1 27 1313 7 LYS CA C 53.191 0.000 1 28 1313 7 LYS CB C 29.936 0.000 1 29 1313 7 LYS N N 126.132 0.053 1 30 1314 8 THR CA C 58.607 0.000 1 31 1314 8 THR CB C 66.796 0.000 1 32 1315 9 GLU H H 8.432 0.001 1 33 1315 9 GLU CA C 51.315 0.000 1 34 1315 9 GLU CB C 26.703 0.000 1 35 1315 9 GLU N N 124.908 0.021 1 36 1316 10 PRO HA H 4.394 0.002 1 37 1316 10 PRO HB2 H 1.884 0.000 1 38 1316 10 PRO HB3 H 2.280 0.002 1 39 1316 10 PRO HD2 H 3.746 0.000 1 40 1316 10 PRO HD3 H 3.746 0.000 1 41 1316 10 PRO CA C 63.477 0.000 1 42 1316 10 PRO CB C 32.211 0.000 1 43 1316 10 PRO CG C 27.501 0.000 1 44 1316 10 PRO CD C 50.922 0.000 1 45 1317 11 LYS H H 8.426 0.001 1 46 1317 11 LYS HA H 4.269 0.001 1 47 1317 11 LYS HB2 H 1.766 0.006 1 48 1317 11 LYS HB3 H 1.766 0.006 1 49 1317 11 LYS HG2 H 1.422 0.006 1 50 1317 11 LYS HG3 H 1.422 0.006 1 51 1317 11 LYS HD2 H 1.726 0.000 1 52 1317 11 LYS HD3 H 1.726 0.000 1 53 1317 11 LYS HE2 H 2.991 0.000 1 54 1317 11 LYS HE3 H 2.991 0.000 1 55 1317 11 LYS CA C 56.496 0.000 1 56 1317 11 LYS CG C 24.645 0.000 1 57 1317 11 LYS CD C 28.680 0.000 1 58 1317 11 LYS CE C 42.234 0.000 1 59 1317 11 LYS N N 121.767 0.054 1 60 1317 11 LYS C C 176.418 0.000 1 61 1318 12 GLN H H 8.463 0.002 1 62 1318 12 GLN HA H 4.271 0.003 1 63 1318 12 GLN HB2 H 2.017 0.003 1 64 1318 12 GLN HB3 H 2.017 0.003 1 65 1318 12 GLN HG2 H 2.243 0.005 1 66 1318 12 GLN HG3 H 2.243 0.005 1 67 1318 12 GLN N N 122.284 0.031 1 68 1319 13 MET H H 8.429 0.003 1 69 1319 13 MET HA H 4.432 0.001 1 70 1319 13 MET HB2 H 1.957 0.003 1 71 1319 13 MET HB3 H 1.957 0.003 1 72 1319 13 MET HG2 H 2.491 0.009 1 73 1319 13 MET HG3 H 2.491 0.009 1 74 1319 13 MET CA C 55.708 0.000 1 75 1319 13 MET CB C 31.730 0.000 1 76 1319 13 MET N N 123.073 0.057 1 77 1319 13 MET C C 175.821 0.000 1 78 1320 14 HIS H H 8.224 0.004 1 79 1320 14 HIS HA H 4.826 0.010 1 80 1320 14 HIS HB2 H 2.885 0.004 1 81 1320 14 HIS HB3 H 3.164 0.002 1 82 1320 14 HIS HD2 H 7.427 0.002 1 83 1320 14 HIS CA C 53.897 1.681 1 84 1320 14 HIS CB C 30.482 1.513 1 85 1320 14 HIS N N 117.233 0.038 1 86 1320 14 HIS C C 174.575 0.000 1 87 1321 15 GLU H H 8.989 0.008 1 88 1321 15 GLU HA H 3.979 0.006 1 89 1321 15 GLU HB2 H 1.488 0.003 1 90 1321 15 GLU HB3 H 1.863 0.004 1 91 1321 15 GLU HG2 H 2.158 0.009 1 92 1321 15 GLU HG3 H 2.158 0.009 1 93 1321 15 GLU CA C 54.081 1.445 1 94 1321 15 GLU CB C 27.662 1.363 1 95 1321 15 GLU CG C 36.625 0.000 1 96 1321 15 GLU N N 121.597 0.074 1 97 1321 15 GLU C C 175.217 0.000 1 98 1322 16 ASP H H 8.043 0.003 1 99 1322 16 ASP HA H 4.403 0.011 1 100 1322 16 ASP HB2 H 2.468 0.013 1 101 1322 16 ASP HB3 H 2.468 0.013 1 102 1322 16 ASP CA C 50.602 1.351 1 103 1322 16 ASP CB C 38.579 1.460 1 104 1322 16 ASP N N 116.794 0.024 1 105 1322 16 ASP C C 174.177 0.000 1 106 1323 17 TYR H H 6.630 0.016 1 107 1323 17 TYR HA H 4.302 0.000 1 108 1323 17 TYR HB2 H 2.427 0.004 1 109 1323 17 TYR HB3 H 2.622 0.003 1 110 1323 17 TYR HD1 H 6.876 0.001 1 111 1323 17 TYR HD2 H 6.876 0.001 1 112 1323 17 TYR CA C 53.318 1.513 1 113 1323 17 TYR CB C 38.989 1.542 1 114 1323 17 TYR N N 114.395 0.043 1 115 1323 17 TYR C C 171.598 0.000 1 116 1324 18 CYS H H 8.359 0.006 1 117 1324 18 CYS HA H 4.322 0.006 1 118 1324 18 CYS HB2 H 1.901 0.004 1 119 1324 18 CYS HB3 H 3.470 0.004 1 120 1324 18 CYS CA C 55.190 1.615 1 121 1324 18 CYS CB C 29.213 1.406 1 122 1324 18 CYS N N 121.559 0.027 1 123 1324 18 CYS C C 178.074 0.000 1 124 1325 19 PHE H H 8.795 0.009 1 125 1325 19 PHE HA H 4.630 0.003 1 126 1325 19 PHE HB2 H 2.344 0.005 1 127 1325 19 PHE HB3 H 3.575 0.006 1 128 1325 19 PHE HD1 H 7.149 0.000 1 129 1325 19 PHE HD2 H 7.149 0.000 1 130 1325 19 PHE CA C 53.719 1.475 1 131 1325 19 PHE CB C 36.279 1.436 1 132 1325 19 PHE N N 131.147 0.022 1 133 1325 19 PHE C C 175.969 0.000 1 134 1326 20 GLN H H 8.637 0.005 1 135 1326 20 GLN HA H 4.216 0.003 1 136 1326 20 GLN HB2 H 2.273 0.000 1 137 1326 20 GLN HB3 H 2.273 0.000 1 138 1326 20 GLN HG2 H 2.350 0.001 1 139 1326 20 GLN HG3 H 2.471 0.002 1 140 1326 20 GLN HE21 H 7.399 0.000 1 141 1326 20 GLN HE22 H 6.895 0.001 1 142 1326 20 GLN CA C 56.076 1.466 1 143 1326 20 GLN CB C 28.302 1.336 1 144 1326 20 GLN CG C 33.426 0.000 1 145 1326 20 GLN N N 116.413 0.041 1 146 1326 20 GLN NE2 N 112.713 0.014 1 147 1326 20 GLN C C 176.378 0.000 1 148 1327 21 CYS H H 8.202 0.009 1 149 1327 21 CYS HA H 5.155 0.004 1 150 1327 21 CYS HB2 H 2.992 0.002 1 151 1327 21 CYS HB3 H 3.391 0.015 1 152 1327 21 CYS CA C 56.891 1.573 1 153 1327 21 CYS CB C 30.695 1.393 1 154 1327 21 CYS N N 115.882 0.074 1 155 1327 21 CYS C C 176.804 0.000 1 156 1328 22 GLY H H 8.662 0.009 1 157 1328 22 GLY HA2 H 3.878 0.011 1 158 1328 22 GLY HA3 H 4.372 0.006 1 159 1328 22 GLY CA C 44.399 1.399 1 160 1328 22 GLY N N 114.111 0.011 1 161 1328 22 GLY C C 173.342 0.000 1 162 1329 23 ASP H H 8.689 0.005 1 163 1329 23 ASP HA H 5.285 0.003 1 164 1329 23 ASP HB2 H 2.999 0.011 1 165 1329 23 ASP HB3 H 2.999 0.011 1 166 1329 23 ASP CA C 51.397 1.499 1 167 1329 23 ASP CB C 40.863 1.418 1 168 1329 23 ASP N N 122.655 0.046 1 169 1329 23 ASP C C 177.163 0.000 1 170 1330 24 GLY H H 8.673 0.003 1 171 1330 24 GLY HA2 H 3.903 0.002 1 172 1330 24 GLY HA3 H 4.471 0.003 1 173 1330 24 GLY CA C 41.853 1.392 1 174 1330 24 GLY N N 107.386 0.025 1 175 1330 24 GLY C C 174.195 0.000 1 176 1331 25 GLY H H 8.636 0.002 1 177 1331 25 GLY HA2 H 3.669 0.001 1 178 1331 25 GLY HA3 H 4.600 0.001 1 179 1331 25 GLY CA C 42.239 1.332 1 180 1331 25 GLY N N 109.653 0.017 1 181 1331 25 GLY C C 172.218 0.000 1 182 1332 26 GLU H H 8.744 0.002 1 183 1332 26 GLU HA H 4.232 0.003 1 184 1332 26 GLU HB2 H 2.007 0.001 1 185 1332 26 GLU HB3 H 2.007 0.001 1 186 1332 26 GLU HG2 H 2.208 0.003 1 187 1332 26 GLU HG3 H 2.208 0.003 1 188 1332 26 GLU CA C 54.297 1.442 1 189 1332 26 GLU CB C 26.931 1.347 1 190 1332 26 GLU CG C 36.123 0.000 1 191 1332 26 GLU N N 124.855 0.018 1 192 1332 26 GLU C C 175.547 0.000 1 193 1333 27 LEU H H 8.096 0.004 1 194 1333 27 LEU HA H 4.708 0.007 1 195 1333 27 LEU HB2 H 1.091 0.016 1 196 1333 27 LEU HB3 H 1.339 0.017 1 197 1333 27 LEU HG H 1.305 0.009 1 198 1333 27 LEU HD1 H -0.150 0.003 1 199 1333 27 LEU HD2 H 0.314 0.003 1 200 1333 27 LEU CA C 51.225 1.552 1 201 1333 27 LEU CB C 42.635 1.387 1 202 1333 27 LEU CD1 C 22.423 0.000 1 203 1333 27 LEU CD2 C 25.263 0.000 1 204 1333 27 LEU N N 125.969 0.012 1 205 1333 27 LEU C C 176.629 0.000 1 206 1334 28 VAL H H 9.537 0.006 1 207 1334 28 VAL HA H 4.196 0.007 1 208 1334 28 VAL HB H 1.750 0.008 1 209 1334 28 VAL HG1 H 0.428 0.002 1 210 1334 28 VAL HG2 H 0.569 0.010 1 211 1334 28 VAL CA C 58.929 1.484 1 212 1334 28 VAL CB C 30.906 1.520 1 213 1334 28 VAL CG1 C 20.610 0.000 1 214 1334 28 VAL CG2 C 20.610 0.000 1 215 1334 28 VAL N N 121.035 0.082 1 216 1334 28 VAL C C 175.205 0.000 1 217 1335 29 MET H H 8.513 0.002 1 218 1335 29 MET HA H 4.702 0.000 1 219 1335 29 MET HB2 H 2.067 0.000 1 220 1335 29 MET HB3 H 2.067 0.000 1 221 1335 29 MET HG2 H 2.238 0.000 1 222 1335 29 MET HG3 H 2.238 0.000 1 223 1335 29 MET N N 123.844 0.042 1 224 1337 31 ASP HA H 5.069 0.005 1 225 1337 31 ASP HB2 H 2.830 0.009 1 226 1337 31 ASP HB3 H 2.830 0.009 1 227 1337 31 ASP CA C 53.714 1.558 1 228 1337 31 ASP CB C 40.423 1.511 1 229 1337 31 ASP C C 177.062 0.000 1 230 1338 32 LYS H H 9.571 0.007 1 231 1338 32 LYS HA H 3.926 0.003 1 232 1338 32 LYS HB2 H 1.043 0.008 1 233 1338 32 LYS HB3 H 1.813 0.007 1 234 1338 32 LYS HG2 H 0.900 0.006 1 235 1338 32 LYS HG3 H 0.900 0.006 1 236 1338 32 LYS HD2 H 0.562 0.007 1 237 1338 32 LYS HD3 H 0.562 0.007 1 238 1338 32 LYS HE2 H 2.728 0.006 1 239 1338 32 LYS HE3 H 2.728 0.006 1 240 1338 32 LYS CA C 55.898 1.537 1 241 1338 32 LYS CB C 30.820 1.461 1 242 1338 32 LYS CG C 24.732 0.000 1 243 1338 32 LYS CD C 27.589 0.000 1 244 1338 32 LYS CE C 42.297 0.000 1 245 1338 32 LYS N N 128.505 0.032 1 246 1338 32 LYS C C 176.798 0.000 1 247 1339 33 LYS H H 8.486 0.004 1 248 1339 33 LYS HA H 3.909 0.004 1 249 1339 33 LYS HB2 H 1.613 0.006 1 250 1339 33 LYS HB3 H 1.755 0.009 1 251 1339 33 LYS HG2 H 1.330 0.001 1 252 1339 33 LYS HG3 H 1.330 0.001 1 253 1339 33 LYS HD2 H 1.629 0.000 1 254 1339 33 LYS HD3 H 1.629 0.000 1 255 1339 33 LYS HE2 H 2.966 0.012 1 256 1339 33 LYS HE3 H 2.966 0.012 1 257 1339 33 LYS CA C 56.420 1.405 1 258 1339 33 LYS CB C 29.576 1.304 1 259 1339 33 LYS CG C 24.222 0.000 1 260 1339 33 LYS CD C 29.039 0.000 1 261 1339 33 LYS CE C 42.096 0.000 1 262 1339 33 LYS N N 129.365 0.022 1 263 1339 33 LYS C C 176.857 0.000 1 264 1340 34 ASP H H 8.743 0.007 1 265 1340 34 ASP HA H 4.156 0.004 1 266 1340 34 ASP HB2 H 2.790 0.012 1 267 1340 34 ASP HB3 H 2.967 0.002 1 268 1340 34 ASP CA C 54.224 1.522 1 269 1340 34 ASP CB C 36.995 1.302 1 270 1340 34 ASP N N 119.553 0.019 1 271 1340 34 ASP C C 174.097 0.000 1 272 1341 35 CYS H H 8.108 0.005 1 273 1341 35 CYS HA H 4.966 0.001 1 274 1341 35 CYS HB2 H 2.549 0.010 1 275 1341 35 CYS HB3 H 3.441 0.003 1 276 1341 35 CYS CA C 53.496 0.000 1 277 1341 35 CYS CB C 29.730 0.000 1 278 1341 35 CYS N N 124.854 0.029 1 279 1342 36 PRO HA H 4.684 0.015 1 280 1342 36 PRO HB2 H 2.057 0.000 1 281 1342 36 PRO CA C 59.448 0.000 1 282 1343 37 LYS H H 8.511 0.002 1 283 1343 37 LYS HA H 3.922 0.002 1 284 1343 37 LYS HB2 H 1.168 0.008 1 285 1343 37 LYS HB3 H 2.310 0.010 1 286 1343 37 LYS HD2 H 1.035 0.000 1 287 1343 37 LYS HD3 H 1.035 0.000 1 288 1343 37 LYS CA C 54.079 1.706 1 289 1343 37 LYS CB C 30.489 1.562 1 290 1343 37 LYS CG C 24.678 0.000 1 291 1343 37 LYS CD C 26.548 0.000 1 292 1343 37 LYS N N 121.879 0.071 1 293 1343 37 LYS C C 174.436 0.000 1 294 1344 38 ALA H H 8.651 0.008 1 295 1344 38 ALA HA H 5.358 0.004 1 296 1344 38 ALA HB H 1.081 0.004 1 297 1344 38 ALA CA C 48.182 1.354 1 298 1344 38 ALA CB C 21.762 1.336 1 299 1344 38 ALA N N 125.036 0.058 1 300 1344 38 ALA C C 175.509 0.000 1 301 1345 39 TYR H H 8.806 0.006 1 302 1345 39 TYR HA H 5.722 0.003 1 303 1345 39 TYR HB2 H 2.500 0.006 1 304 1345 39 TYR HB3 H 3.034 0.008 1 305 1345 39 TYR HD1 H 7.163 0.008 1 306 1345 39 TYR HD2 H 7.163 0.008 1 307 1345 39 TYR CA C 53.912 0.019 1 308 1345 39 TYR CB C 42.750 1.452 1 309 1345 39 TYR N N 113.436 0.017 1 310 1345 39 TYR C C 176.698 0.000 1 311 1346 40 HIS H H 9.017 0.007 1 312 1346 40 HIS HA H 4.865 0.005 1 313 1346 40 HIS HB2 H 3.649 0.008 1 314 1346 40 HIS HB3 H 3.649 0.008 1 315 1346 40 HIS HD2 H 7.376 0.011 1 316 1346 40 HIS CA C 55.726 1.614 1 317 1346 40 HIS CB C 28.911 1.310 1 318 1346 40 HIS N N 120.227 0.025 1 319 1346 40 HIS C C 177.285 0.000 1 320 1347 41 LEU H H 9.184 0.004 1 321 1347 41 LEU HA H 3.786 0.005 1 322 1347 41 LEU HB2 H 1.508 0.000 1 323 1347 41 LEU HB3 H 1.508 0.000 1 324 1347 41 LEU HG H 1.547 0.010 1 325 1347 41 LEU HD1 H 0.570 0.032 1 326 1347 41 LEU HD2 H 0.570 0.032 1 327 1347 41 LEU CA C 56.843 1.562 1 328 1347 41 LEU CB C 38.584 1.504 1 329 1347 41 LEU N N 124.553 0.024 1 330 1347 41 LEU C C 180.143 0.000 1 331 1348 42 LEU H H 8.570 0.007 1 332 1348 42 LEU HA H 4.211 0.001 1 333 1348 42 LEU HB2 H 1.669 0.005 1 334 1348 42 LEU HB3 H 1.669 0.005 1 335 1348 42 LEU HD1 H 0.897 0.004 1 336 1348 42 LEU HD2 H 0.897 0.004 1 337 1348 42 LEU CA C 55.735 1.377 1 338 1348 42 LEU CB C 39.537 1.383 1 339 1348 42 LEU CG C 27.184 0.000 1 340 1348 42 LEU CD1 C 24.102 0.000 1 341 1348 42 LEU CD2 C 24.102 0.000 1 342 1348 42 LEU N N 116.281 0.018 1 343 1348 42 LEU C C 180.779 0.000 1 344 1349 43 CYS H H 7.011 0.002 1 345 1349 43 CYS HA H 4.174 0.009 1 346 1349 43 CYS HB2 H 3.048 0.010 1 347 1349 43 CYS HB3 H 3.258 0.012 1 348 1349 43 CYS CA C 61.304 1.525 1 349 1349 43 CYS CB C 27.016 1.507 1 350 1349 43 CYS N N 118.262 0.044 1 351 1349 43 CYS C C 175.687 0.000 1 352 1350 44 LEU H H 7.331 0.010 1 353 1350 44 LEU HA H 4.378 0.004 1 354 1350 44 LEU HB2 H 1.586 0.000 1 355 1350 44 LEU HB3 H 1.813 0.000 1 356 1350 44 LEU HG H 1.757 0.000 1 357 1350 44 LEU HD1 H 0.514 0.005 1 358 1350 44 LEU HD2 H 0.653 0.007 1 359 1350 44 LEU CA C 52.011 1.580 1 360 1350 44 LEU CB C 41.513 1.470 1 361 1350 44 LEU CD1 C 21.851 0.000 1 362 1350 44 LEU CD2 C 26.506 0.000 1 363 1350 44 LEU N N 118.200 0.123 1 364 1350 44 LEU C C 176.047 0.000 1 365 1351 45 ASN H H 7.994 0.009 1 366 1351 45 ASN HA H 4.348 0.005 1 367 1351 45 ASN HB2 H 2.813 0.002 1 368 1351 45 ASN HB3 H 3.092 0.003 1 369 1351 45 ASN HD21 H 7.562 0.000 1 370 1351 45 ASN HD22 H 6.817 0.000 1 371 1351 45 ASN CA C 52.227 1.431 1 372 1351 45 ASN CB C 34.965 1.318 1 373 1351 45 ASN N N 114.708 0.066 1 374 1351 45 ASN ND2 N 112.755 0.024 1 375 1351 45 ASN C C 173.980 0.000 1 376 1352 46 LEU H H 7.621 0.009 1 377 1352 46 LEU HA H 4.726 0.009 1 378 1352 46 LEU HB2 H 1.459 0.005 1 379 1352 46 LEU HB3 H 1.459 0.005 1 380 1352 46 LEU HG H 1.486 0.004 1 381 1352 46 LEU HD1 H 0.646 0.004 1 382 1352 46 LEU HD2 H 0.892 0.003 1 383 1352 46 LEU CA C 51.219 1.375 1 384 1352 46 LEU CB C 42.188 1.297 1 385 1352 46 LEU CD1 C 22.292 0.000 1 386 1352 46 LEU CD2 C 25.233 0.000 1 387 1352 46 LEU N N 117.201 0.060 1 388 1352 46 LEU C C 177.150 0.000 1 389 1353 47 THR H H 8.538 0.003 1 390 1353 47 THR HG2 H 1.153 0.003 1 391 1353 47 THR CA C 59.892 1.398 1 392 1353 47 THR CB C 67.117 1.422 1 393 1353 47 THR CG2 C 21.804 0.000 1 394 1353 47 THR N N 110.323 0.038 1 395 1354 48 GLN H H 7.519 0.003 1 396 1354 48 GLN HB2 H 1.837 0.005 1 397 1354 48 GLN HB3 H 2.077 0.004 1 398 1354 48 GLN HG2 H 2.241 0.001 1 399 1354 48 GLN HG3 H 2.241 0.001 1 400 1354 48 GLN CA C 49.789 0.000 1 401 1354 48 GLN CB C 26.891 0.000 1 402 1354 48 GLN N N 119.089 0.023 1 403 1356 50 PRO HA H 4.188 0.001 1 404 1356 50 PRO HB2 H 1.652 0.002 1 405 1356 50 PRO HB3 H 1.963 0.010 1 406 1356 50 PRO HG2 H 0.943 0.014 1 407 1356 50 PRO HG3 H 0.943 0.014 1 408 1356 50 PRO HD2 H 3.163 0.000 1 409 1356 50 PRO HD3 H 3.163 0.000 1 410 1356 50 PRO CA C 60.696 1.592 1 411 1356 50 PRO CB C 30.245 1.464 1 412 1356 50 PRO CG C 26.349 0.000 1 413 1356 50 PRO CD C 50.097 0.000 1 414 1356 50 PRO C C 175.774 0.000 1 415 1357 51 TYR H H 8.329 0.002 1 416 1357 51 TYR HA H 4.596 0.005 1 417 1357 51 TYR HB2 H 2.965 0.000 1 418 1357 51 TYR HB3 H 2.965 0.000 1 419 1357 51 TYR HD1 H 7.127 0.001 1 420 1357 51 TYR HD2 H 7.127 0.001 1 421 1357 51 TYR HE1 H 6.796 0.000 1 422 1357 51 TYR HE2 H 6.796 0.000 1 423 1357 51 TYR CA C 55.574 1.501 1 424 1357 51 TYR CB C 36.987 1.326 1 425 1357 51 TYR N N 122.022 0.043 1 426 1357 51 TYR C C 176.122 0.000 1 427 1358 52 GLY H H 8.164 0.002 1 428 1358 52 GLY HA2 H 3.655 0.002 1 429 1358 52 GLY HA3 H 3.885 0.002 1 430 1358 52 GLY CA C 42.196 1.309 1 431 1358 52 GLY N N 112.923 0.048 1 432 1358 52 GLY C C 173.098 0.000 1 433 1359 53 LYS H H 8.209 0.003 1 434 1359 53 LYS HA H 4.345 0.002 1 435 1359 53 LYS HB2 H 1.757 0.001 1 436 1359 53 LYS HB3 H 1.757 0.001 1 437 1359 53 LYS HG2 H 1.310 0.005 1 438 1359 53 LYS HG3 H 1.490 0.002 1 439 1359 53 LYS HD2 H 1.666 0.000 1 440 1359 53 LYS HD3 H 1.666 0.000 1 441 1359 53 LYS HE2 H 2.928 0.000 1 442 1359 53 LYS HE3 H 2.928 0.000 1 443 1359 53 LYS CA C 54.573 1.573 1 444 1359 53 LYS CB C 29.958 1.401 1 445 1359 53 LYS CG C 24.763 0.000 1 446 1359 53 LYS CD C 28.869 0.000 1 447 1359 53 LYS CE C 42.014 0.000 1 448 1359 53 LYS N N 121.050 0.025 1 449 1359 53 LYS C C 176.654 0.000 1 450 1360 54 TRP H H 9.991 0.005 1 451 1360 54 TRP HA H 4.670 0.006 1 452 1360 54 TRP HB2 H 2.867 0.014 1 453 1360 54 TRP HB3 H 3.324 0.005 1 454 1360 54 TRP CA C 56.982 1.700 1 455 1360 54 TRP CB C 30.411 0.000 1 456 1360 54 TRP N N 130.456 0.053 1 457 1360 54 TRP C C 173.268 0.000 1 458 1361 55 GLU H H 7.489 0.008 1 459 1361 55 GLU HA H 4.647 0.003 1 460 1361 55 GLU HB2 H 1.646 0.013 1 461 1361 55 GLU HB3 H 1.646 0.013 1 462 1361 55 GLU HG2 H 1.731 0.000 1 463 1361 55 GLU HG3 H 2.168 0.012 1 464 1361 55 GLU CA C 52.142 1.702 1 465 1361 55 GLU CB C 29.106 1.414 1 466 1361 55 GLU CG C 36.520 0.000 1 467 1361 55 GLU N N 125.433 0.039 1 468 1361 55 GLU C C 175.023 0.000 1 469 1362 56 CYS H H 9.382 0.004 1 470 1362 56 CYS CA C 55.137 0.000 1 471 1362 56 CYS CB C 27.468 0.000 1 472 1362 56 CYS N N 129.324 0.016 1 473 1364 58 TRP H H 8.452 0.001 1 474 1364 58 TRP HA H 5.124 0.003 1 475 1364 58 TRP HB2 H 2.360 0.008 1 476 1364 58 TRP HB3 H 3.104 0.008 1 477 1364 58 TRP CA C 56.720 0.000 1 478 1364 58 TRP CB C 31.600 0.000 1 479 1364 58 TRP N N 122.186 0.022 1 480 1364 58 TRP C C 178.269 0.000 1 481 1365 59 HIS H H 6.864 0.004 1 482 1365 59 HIS HA H 4.372 0.017 1 483 1365 59 HIS HB2 H 3.081 0.005 1 484 1365 59 HIS HB3 H 3.493 0.010 1 485 1365 59 HIS CA C 54.290 1.579 1 486 1365 59 HIS CB C 26.032 1.401 1 487 1365 59 HIS N N 108.933 0.062 1 488 1365 59 HIS C C 174.601 0.000 1 489 1366 60 GLN H H 7.483 0.004 1 490 1366 60 GLN HA H 4.541 0.000 1 491 1366 60 GLN HB2 H 1.913 0.002 1 492 1366 60 GLN HB3 H 2.139 0.000 1 493 1366 60 GLN HG2 H 2.570 0.000 1 494 1366 60 GLN HG3 H 2.570 0.000 1 495 1366 60 GLN CA C 51.377 0.000 1 496 1366 60 GLN CB C 28.745 0.000 1 497 1366 60 GLN N N 121.731 0.082 1 498 1367 61 CYS HA H 3.804 0.009 1 499 1367 61 CYS HB2 H 2.663 0.000 1 500 1367 61 CYS HB3 H 3.420 0.004 1 501 1367 61 CYS CA C 57.924 1.588 1 502 1367 61 CYS CB C 29.227 1.488 1 503 1367 61 CYS C C 175.600 0.000 1 504 1368 62 ASP H H 8.605 0.039 1 505 1368 62 ASP HA H 4.367 0.010 1 506 1368 62 ASP HB2 H 2.390 0.025 1 507 1368 62 ASP HB3 H 2.642 0.006 1 508 1368 62 ASP CA C 57.367 0.000 1 509 1368 62 ASP CB C 42.160 0.000 1 510 1368 62 ASP N N 129.026 0.111 1 511 1368 62 ASP C C 177.197 0.000 1 512 1369 63 GLU H H 9.171 0.011 1 513 1369 63 GLU HA H 4.347 0.006 1 514 1369 63 GLU HB2 H 1.129 0.022 1 515 1369 63 GLU HB3 H 1.462 0.004 1 516 1369 63 GLU HG2 H 2.032 0.000 1 517 1369 63 GLU HG3 H 2.032 0.000 1 518 1369 63 GLU CA C 54.239 1.418 1 519 1369 63 GLU CB C 28.726 1.559 1 520 1369 63 GLU CG C 35.417 0.000 1 521 1369 63 GLU N N 118.424 0.073 1 522 1369 63 GLU C C 176.042 0.000 1 523 1370 64 CYS H H 7.486 0.004 1 524 1370 64 CYS HA H 4.969 0.002 1 525 1370 64 CYS HB2 H 2.977 0.001 1 526 1370 64 CYS HB3 H 3.408 0.002 1 527 1370 64 CYS CA C 55.291 0.000 1 528 1370 64 CYS CB C 28.812 0.000 1 529 1370 64 CYS N N 117.290 0.038 1 530 1371 65 SER H H 8.195 0.004 1 531 1371 65 SER HA H 4.429 0.003 1 532 1371 65 SER HB2 H 3.986 0.000 1 533 1371 65 SER HB3 H 4.112 0.002 1 534 1371 65 SER CA C 58.346 1.645 1 535 1371 65 SER CB C 60.435 0.000 1 536 1371 65 SER N N 112.373 0.046 1 537 1371 65 SER C C 174.656 0.000 1 538 1372 66 SER H H 9.067 0.011 1 539 1372 66 SER HA H 4.481 0.006 1 540 1372 66 SER HB2 H 3.953 0.005 1 541 1372 66 SER HB3 H 3.953 0.005 1 542 1372 66 SER CA C 57.320 1.453 1 543 1372 66 SER CB C 60.753 0.032 1 544 1372 66 SER N N 121.186 0.043 1 545 1372 66 SER C C 172.255 0.000 1 546 1373 67 ALA H H 8.510 0.006 1 547 1373 67 ALA HA H 4.282 0.007 1 548 1373 67 ALA HB H 1.398 0.001 1 549 1373 67 ALA CA C 50.953 1.536 1 550 1373 67 ALA CB C 16.259 1.235 1 551 1373 67 ALA N N 124.424 0.022 1 552 1373 67 ALA C C 177.527 0.000 1 553 1374 68 ALA H H 7.800 0.017 1 554 1374 68 ALA HA H 3.429 0.003 1 555 1374 68 ALA HB H 0.689 0.005 1 556 1374 68 ALA CA C 49.758 1.378 1 557 1374 68 ALA CB C 17.179 1.397 1 558 1374 68 ALA N N 122.691 0.011 1 559 1374 68 ALA C C 177.152 0.000 1 560 1375 69 VAL H H 8.344 0.005 1 561 1375 69 VAL HA H 4.375 0.003 1 562 1375 69 VAL HB H 2.247 0.002 1 563 1375 69 VAL HG1 H 0.743 0.027 1 564 1375 69 VAL HG2 H 0.856 0.000 1 565 1375 69 VAL CA C 57.977 0.010 1 566 1375 69 VAL CB C 31.478 1.520 1 567 1375 69 VAL CG1 C 18.510 0.000 1 568 1375 69 VAL N N 111.946 0.050 1 569 1376 70 SER H H 7.547 0.007 1 570 1376 70 SER HA H 4.721 0.003 1 571 1376 70 SER HB2 H 3.451 0.011 1 572 1376 70 SER HB3 H 3.712 0.001 1 573 1376 70 SER CA C 55.237 1.485 1 574 1376 70 SER CB C 62.573 0.036 1 575 1376 70 SER N N 119.352 0.046 1 576 1376 70 SER C C 172.491 0.000 1 577 1377 71 PHE H H 8.404 0.008 1 578 1377 71 PHE HA H 4.373 0.000 1 579 1377 71 PHE HB2 H 2.464 0.003 1 580 1377 71 PHE HB3 H 2.948 0.001 1 581 1377 71 PHE CA C 55.540 1.532 1 582 1377 71 PHE CB C 38.857 1.341 1 583 1377 71 PHE N N 122.648 0.069 1 584 1377 71 PHE C C 174.864 0.000 1 585 1378 72 CYS H H 8.950 0.003 1 586 1378 72 CYS HA H 4.390 0.003 1 587 1378 72 CYS HB2 H 2.910 0.004 1 588 1378 72 CYS HB3 H 2.910 0.004 1 589 1378 72 CYS CA C 59.067 1.472 1 590 1378 72 CYS CB C 27.394 1.486 1 591 1378 72 CYS N N 125.413 0.050 1 592 1378 72 CYS C C 176.269 0.000 1 593 1379 73 GLU H H 8.781 0.003 1 594 1379 73 GLU HA H 4.755 0.004 1 595 1379 73 GLU HB2 H 1.591 0.011 1 596 1379 73 GLU HB3 H 1.940 0.005 1 597 1379 73 GLU HG2 H 2.415 0.003 1 598 1379 73 GLU HG3 H 2.633 0.003 1 599 1379 73 GLU CA C 56.087 1.544 1 600 1379 73 GLU CB C 26.918 1.439 1 601 1379 73 GLU CG C 37.671 0.000 1 602 1379 73 GLU N N 123.813 0.040 1 603 1379 73 GLU C C 176.765 0.000 1 604 1380 74 PHE H H 9.903 0.005 1 605 1380 74 PHE HA H 4.540 0.005 1 606 1380 74 PHE HB2 H 1.657 0.015 1 607 1380 74 PHE HB3 H 2.930 0.007 1 608 1380 74 PHE HD1 H 7.223 0.002 1 609 1380 74 PHE HD2 H 7.223 0.002 1 610 1380 74 PHE CA C 56.528 1.493 1 611 1380 74 PHE CB C 38.488 1.483 1 612 1380 74 PHE N N 120.238 0.021 1 613 1380 74 PHE C C 173.062 0.000 1 614 1381 75 CYS H H 8.332 0.011 1 615 1381 75 CYS CA C 54.438 0.000 1 616 1381 75 CYS CB C 26.474 0.000 1 617 1381 75 CYS N N 126.811 0.041 1 618 1382 76 PRO CA C 64.650 0.000 1 619 1382 76 PRO CB C 30.733 0.000 1 620 1382 76 PRO CG C 27.888 0.000 1 621 1382 76 PRO CD C 49.712 0.000 1 622 1382 76 PRO C C 176.923 0.000 1 623 1383 77 HIS H H 8.677 0.001 1 624 1383 77 HIS N N 123.048 0.024 1 625 1384 78 SER HA H 4.481 0.004 1 626 1384 78 SER HB2 H 3.241 0.006 1 627 1384 78 SER HB3 H 4.256 0.000 1 628 1384 78 SER CA C 55.414 1.595 1 629 1384 78 SER CB C 61.065 0.000 1 630 1384 78 SER C C 171.723 0.000 1 631 1385 79 PHE H H 8.358 0.004 1 632 1385 79 PHE HA H 6.036 0.001 1 633 1385 79 PHE HB2 H 2.321 0.007 1 634 1385 79 PHE HB3 H 3.016 0.004 1 635 1385 79 PHE HD1 H 6.963 0.000 1 636 1385 79 PHE HD2 H 6.963 0.000 1 637 1385 79 PHE CA C 55.450 1.573 1 638 1385 79 PHE CB C 43.042 1.434 1 639 1385 79 PHE N N 112.808 0.034 1 640 1385 79 PHE C C 176.586 0.000 1 641 1386 80 CYS H H 9.700 0.011 1 642 1386 80 CYS HA H 4.897 0.010 1 643 1386 80 CYS HB2 H 2.630 0.004 1 644 1386 80 CYS HB3 H 3.483 0.019 1 645 1386 80 CYS CA C 56.620 1.576 1 646 1386 80 CYS CB C 28.643 1.404 1 647 1386 80 CYS N N 122.184 0.119 1 648 1386 80 CYS C C 174.542 0.000 1 649 1387 81 LYS H H 8.655 0.003 1 650 1387 81 LYS HA H 3.974 0.004 1 651 1387 81 LYS HB2 H 1.792 0.011 1 652 1387 81 LYS HB3 H 1.792 0.011 1 653 1387 81 LYS HG2 H 1.450 0.004 1 654 1387 81 LYS HG3 H 1.450 0.004 1 655 1387 81 LYS HD2 H 1.698 0.000 1 656 1387 81 LYS HD3 H 1.698 0.000 1 657 1387 81 LYS HE2 H 2.964 0.000 1 658 1387 81 LYS HE3 H 2.964 0.000 1 659 1387 81 LYS CA C 56.538 1.412 1 660 1387 81 LYS CB C 29.963 1.324 1 661 1387 81 LYS CG C 24.501 0.000 1 662 1387 81 LYS CD C 28.851 0.000 1 663 1387 81 LYS CE C 41.954 0.000 1 664 1387 81 LYS N N 117.615 0.027 1 665 1387 81 LYS C C 177.978 0.000 1 666 1388 82 ASP H H 8.310 0.003 1 667 1388 82 ASP HA H 4.405 0.002 1 668 1388 82 ASP HB2 H 1.976 0.004 1 669 1388 82 ASP HB3 H 2.095 0.002 1 670 1388 82 ASP CA C 54.507 1.509 1 671 1388 82 ASP CB C 38.495 1.365 1 672 1388 82 ASP N N 118.975 0.026 1 673 1388 82 ASP C C 177.215 0.000 1 674 1389 83 HIS H H 7.627 0.004 1 675 1389 83 HIS HA H 4.949 0.006 1 676 1389 83 HIS HB2 H 3.128 0.007 1 677 1389 83 HIS HB3 H 3.665 0.002 1 678 1389 83 HIS CA C 56.133 1.544 1 679 1389 83 HIS CB C 30.233 1.424 1 680 1389 83 HIS N N 117.772 0.051 1 681 1389 83 HIS C C 174.051 0.000 1 682 1390 84 GLU H H 7.419 0.005 1 683 1390 84 GLU HA H 3.775 0.004 1 684 1390 84 GLU HB2 H 1.989 0.008 1 685 1390 84 GLU HB3 H 1.989 0.008 1 686 1390 84 GLU HG2 H 2.360 0.004 1 687 1390 84 GLU HG3 H 2.360 0.004 1 688 1390 84 GLU CA C 56.027 1.558 1 689 1390 84 GLU CB C 26.819 1.478 1 690 1390 84 GLU CG C 34.307 0.000 1 691 1390 84 GLU N N 117.194 0.018 1 692 1390 84 GLU C C 176.755 0.000 1 693 1391 85 LYS H H 7.955 0.004 1 694 1391 85 LYS HA H 3.970 0.000 1 695 1391 85 LYS HB2 H 1.729 0.016 1 696 1391 85 LYS HB3 H 1.729 0.016 1 697 1391 85 LYS HG2 H 1.394 0.016 1 698 1391 85 LYS HG3 H 1.394 0.016 1 699 1391 85 LYS HD2 H 1.690 0.000 1 700 1391 85 LYS HD3 H 1.690 0.000 1 701 1391 85 LYS HE2 H 2.986 0.000 1 702 1391 85 LYS HE3 H 2.986 0.000 1 703 1391 85 LYS CA C 56.209 1.426 1 704 1391 85 LYS CB C 28.843 1.277 1 705 1391 85 LYS CG C 24.510 0.000 1 706 1391 85 LYS CD C 29.026 0.000 1 707 1391 85 LYS CE C 41.988 0.000 1 708 1391 85 LYS N N 122.696 0.037 1 709 1391 85 LYS C C 177.957 0.000 1 710 1392 86 GLY H H 8.950 0.002 1 711 1392 86 GLY HA2 H 3.756 0.004 1 712 1392 86 GLY HA3 H 4.011 0.001 1 713 1392 86 GLY CA C 43.427 1.237 1 714 1392 86 GLY N N 114.911 0.051 1 715 1392 86 GLY C C 174.256 0.000 1 716 1393 87 ALA H H 7.591 0.004 1 717 1393 87 ALA HA H 3.972 0.005 1 718 1393 87 ALA HB H 0.423 0.008 1 719 1393 87 ALA CA C 51.230 1.450 1 720 1393 87 ALA CB C 17.011 1.300 1 721 1393 87 ALA N N 121.812 0.025 1 722 1393 87 ALA C C 177.108 0.000 1 723 1394 88 LEU H H 7.509 0.012 1 724 1394 88 LEU HA H 5.059 0.004 1 725 1394 88 LEU HB2 H 1.335 0.008 1 726 1394 88 LEU HB3 H 1.801 0.003 1 727 1394 88 LEU HG H 1.454 0.002 1 728 1394 88 LEU HD1 H 0.944 0.017 1 729 1394 88 LEU HD2 H 0.944 0.017 1 730 1394 88 LEU CA C 50.669 1.373 1 731 1394 88 LEU CB C 44.224 1.386 1 732 1394 88 LEU CG C 26.980 0.000 1 733 1394 88 LEU CD1 C 23.526 0.000 1 734 1394 88 LEU CD2 C 23.526 0.000 1 735 1394 88 LEU N N 115.115 0.047 1 736 1394 88 LEU C C 176.388 0.000 1 737 1395 89 VAL H H 8.877 0.005 1 738 1395 89 VAL HA H 4.904 0.000 1 739 1395 89 VAL HB H 2.144 0.000 1 740 1395 89 VAL HG1 H 0.811 0.000 1 741 1395 89 VAL HG2 H 0.811 0.000 1 742 1395 89 VAL CA C 54.783 0.000 1 743 1395 89 VAL CB C 30.959 0.000 1 744 1395 89 VAL N N 116.855 0.047 1 745 1396 90 PRO HA H 4.304 0.003 1 746 1396 90 PRO HB2 H 1.935 0.000 1 747 1396 90 PRO HB3 H 2.276 0.000 1 748 1396 90 PRO HG2 H 2.239 0.000 1 749 1396 90 PRO HG3 H 2.239 0.000 1 750 1396 90 PRO HD2 H 3.712 0.000 1 751 1396 90 PRO HD3 H 3.712 0.000 1 752 1396 90 PRO CA C 61.919 1.700 1 753 1396 90 PRO CB C 30.329 1.613 1 754 1396 90 PRO CG C 27.881 0.000 1 755 1396 90 PRO CD C 50.931 0.000 1 756 1396 90 PRO C C 176.722 0.000 1 757 1397 91 SER H H 8.313 0.004 1 758 1397 91 SER HA H 4.704 0.009 1 759 1397 91 SER HB2 H 4.079 0.004 1 760 1397 91 SER HB3 H 4.250 0.000 1 761 1397 91 SER CA C 56.026 1.450 1 762 1397 91 SER CB C 64.846 1.624 1 763 1397 91 SER N N 121.374 0.047 1 764 1397 91 SER C C 174.753 0.000 1 765 1398 92 ALA H H 8.577 0.002 1 766 1398 92 ALA HA H 4.246 0.004 1 767 1398 92 ALA HB H 1.556 0.012 1 768 1398 92 ALA CA C 51.214 1.521 1 769 1398 92 ALA CB C 17.196 1.261 1 770 1398 92 ALA N N 119.354 0.028 1 771 1398 92 ALA C C 177.234 0.000 1 772 1399 93 LEU H H 7.873 0.002 1 773 1399 93 LEU HA H 4.631 0.004 1 774 1399 93 LEU HB2 H 1.803 0.002 1 775 1399 93 LEU HB3 H 1.803 0.002 1 776 1399 93 LEU HG H 1.594 0.000 1 777 1399 93 LEU HD1 H 0.965 0.004 1 778 1399 93 LEU HD2 H 0.965 0.004 1 779 1399 93 LEU CA C 51.349 1.510 1 780 1399 93 LEU CB C 37.547 1.341 1 781 1399 93 LEU CG C 27.387 0.000 1 782 1399 93 LEU CD1 C 24.505 0.000 1 783 1399 93 LEU CD2 C 24.505 0.000 1 784 1399 93 LEU N N 120.491 0.024 1 785 1399 93 LEU C C 175.263 0.000 1 786 1400 94 GLU H H 8.334 0.007 1 787 1400 94 GLU HA H 3.950 0.002 1 788 1400 94 GLU HB2 H 2.071 0.003 1 789 1400 94 GLU HB3 H 2.288 0.000 1 790 1400 94 GLU HG2 H 2.262 0.004 1 791 1400 94 GLU HG3 H 2.262 0.004 1 792 1400 94 GLU CA C 54.757 1.392 1 793 1400 94 GLU CB C 25.943 1.399 1 794 1400 94 GLU CG C 36.734 0.000 1 795 1400 94 GLU N N 117.893 0.042 1 796 1400 94 GLU C C 176.021 0.000 1 797 1401 95 GLY H H 7.399 0.001 1 798 1401 95 GLY HA2 H 4.031 0.022 1 799 1401 95 GLY HA3 H 4.031 0.022 1 800 1401 95 GLY CA C 43.875 1.305 1 801 1401 95 GLY N N 105.355 0.018 1 802 1401 95 GLY C C 174.719 0.000 1 803 1402 96 ARG H H 7.994 0.005 1 804 1402 96 ARG HA H 4.152 0.008 1 805 1402 96 ARG HB2 H 1.638 0.010 1 806 1402 96 ARG HB3 H 1.868 0.002 1 807 1402 96 ARG HD2 H 3.148 0.005 1 808 1402 96 ARG HD3 H 3.148 0.005 1 809 1402 96 ARG HE H 7.040 0.002 1 810 1402 96 ARG CA C 55.294 1.525 1 811 1402 96 ARG CB C 29.700 1.431 1 812 1402 96 ARG CG C 27.910 0.000 1 813 1402 96 ARG CD C 44.272 0.000 1 814 1402 96 ARG N N 120.527 0.021 1 815 1402 96 ARG NE N 84.718 0.023 1 816 1402 96 ARG C C 178.446 0.000 1 817 1403 97 LEU H H 9.208 0.004 1 818 1403 97 LEU HA H 4.729 0.005 1 819 1403 97 LEU HB2 H 1.411 0.003 1 820 1403 97 LEU HB3 H 2.337 0.003 1 821 1403 97 LEU HG H 2.018 0.006 1 822 1403 97 LEU HD1 H 0.752 0.006 1 823 1403 97 LEU HD2 H 1.051 0.006 1 824 1403 97 LEU CA C 53.876 1.402 1 825 1403 97 LEU CB C 40.812 1.361 1 826 1403 97 LEU CD1 C 22.174 0.000 1 827 1403 97 LEU CD2 C 26.105 0.000 1 828 1403 97 LEU N N 127.262 0.020 1 829 1403 97 LEU C C 176.427 0.000 1 830 1404 98 CYS H H 9.634 0.003 1 831 1404 98 CYS HB2 H 2.780 0.006 1 832 1404 98 CYS HB3 H 3.196 0.003 1 833 1404 98 CYS CA C 51.972 1.476 1 834 1404 98 CYS CB C 30.861 1.360 1 835 1404 98 CYS N N 115.029 0.043 1 836 1404 98 CYS C C 173.813 0.000 1 837 1405 99 CYS H H 10.114 0.009 1 838 1405 99 CYS HA H 5.599 0.008 1 839 1405 99 CYS HB2 H 3.118 0.007 1 840 1405 99 CYS HB3 H 4.042 0.020 1 841 1405 99 CYS CA C 56.462 1.364 1 842 1405 99 CYS CB C 27.406 1.303 1 843 1405 99 CYS N N 127.291 0.019 1 844 1405 99 CYS C C 175.684 0.000 1 845 1406 100 SER H H 8.749 0.007 1 846 1406 100 SER HA H 4.361 0.003 1 847 1406 100 SER HB2 H 3.881 0.270 1 848 1406 100 SER HB3 H 3.881 0.270 1 849 1406 100 SER CA C 58.868 1.562 1 850 1406 100 SER CB C 60.154 0.000 1 851 1406 100 SER N N 112.422 0.014 1 852 1406 100 SER C C 175.538 0.000 1 853 1407 101 GLU H H 8.705 0.011 1 854 1407 101 GLU HA H 4.141 0.007 1 855 1407 101 GLU HB2 H 1.218 0.005 1 856 1407 101 GLU HB3 H 1.857 0.010 1 857 1407 101 GLU HG2 H 2.310 0.005 1 858 1407 101 GLU HG3 H 2.310 0.005 1 859 1407 101 GLU CA C 54.949 1.498 1 860 1407 101 GLU CB C 26.716 1.356 1 861 1407 101 GLU CG C 36.531 0.000 1 862 1407 101 GLU N N 122.936 0.067 1 863 1407 101 GLU C C 175.180 0.000 1 864 1408 102 HIS H H 7.229 0.001 1 865 1408 102 HIS HA H 4.713 0.007 1 866 1408 102 HIS HB2 H 2.757 0.003 1 867 1408 102 HIS HB3 H 2.944 0.004 1 868 1408 102 HIS CA C 50.529 1.408 1 869 1408 102 HIS CB C 28.118 1.283 1 870 1408 102 HIS N N 115.052 0.033 1 871 1408 102 HIS C C 173.919 0.000 1 872 1409 103 ASP H H 8.966 0.005 1 873 1409 103 ASP HB2 H 2.543 0.012 1 874 1409 103 ASP HB3 H 2.792 0.002 1 875 1409 103 ASP CB C 38.029 0.000 1 876 1409 103 ASP N N 124.488 0.026 1 877 1410 104 PRO HA H 4.228 0.004 1 878 1410 104 PRO HB2 H 1.913 0.000 1 879 1410 104 PRO HB3 H 2.050 0.000 1 880 1410 104 PRO HG2 H 1.910 0.000 1 881 1410 104 PRO HG3 H 1.910 0.000 1 882 1410 104 PRO HD2 H 3.864 0.001 1 883 1410 104 PRO HD3 H 4.073 0.005 1 884 1410 104 PRO CA C 62.589 1.583 1 885 1410 104 PRO CB C 30.534 1.581 1 886 1410 104 PRO CG C 27.632 0.000 1 887 1410 104 PRO CD C 50.752 0.000 1 888 1410 104 PRO C C 177.493 0.000 1 889 1411 105 MET H H 8.201 0.001 1 890 1411 105 MET HA H 4.397 0.007 1 891 1411 105 MET HB2 H 2.028 0.004 1 892 1411 105 MET HB3 H 2.028 0.004 1 893 1411 105 MET HG2 H 2.448 0.002 1 894 1411 105 MET HG3 H 2.729 0.005 1 895 1411 105 MET CA C 53.020 1.401 1 896 1411 105 MET CB C 29.631 1.676 1 897 1411 105 MET N N 113.604 0.031 1 898 1411 105 MET C C 177.122 0.000 1 899 1412 106 ALA H H 7.771 0.004 1 900 1412 106 ALA HB H 1.156 0.003 1 901 1412 106 ALA CA C 47.961 0.000 1 902 1412 106 ALA CB C 14.827 0.000 1 903 1412 106 ALA N N 121.810 0.008 1 stop_ save_