data_18579 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Methylated Histone Complex ; _BMRB_accession_number 18579 _BMRB_flat_file_name bmr18579.str _Entry_type original _Submission_date 2012-07-07 _Accession_date 2012-07-07 _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 Cui Gaofeng . . 2 Botuyan 'Maria Victoria' . . 3 Mer Georges . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 829 "13C chemical shifts" 598 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-12-06 original author . stop_ _Original_release_date 2012-12-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Methylated Histone Complex' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cui Gaofeng . . 2 Botuyan 'Maria Victoria' . . 3 Mer Georges . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Methylated Histone Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $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 entity_1 _Molecular_mass 13944.895 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; GHMNSFVGLRVVAKWSSNGY FYSGKITRDVGAGKYKLLFD DGYECDVLGKDILLCDPIPL DTEVTALSEDEYFSAGVVKG HRKESGELYYSIEKEGQRKW YKRMAVILSLEQGNRLREQY GLG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 HIS 3 -1 MET 4 1484 ASN 5 1485 SER 6 1486 PHE 7 1487 VAL 8 1488 GLY 9 1489 LEU 10 1490 ARG 11 1491 VAL 12 1492 VAL 13 1493 ALA 14 1494 LYS 15 1495 TRP 16 1496 SER 17 1497 SER 18 1498 ASN 19 1499 GLY 20 1500 TYR 21 1501 PHE 22 1502 TYR 23 1503 SER 24 1504 GLY 25 1505 LYS 26 1506 ILE 27 1507 THR 28 1508 ARG 29 1509 ASP 30 1510 VAL 31 1511 GLY 32 1512 ALA 33 1513 GLY 34 1514 LYS 35 1515 TYR 36 1516 LYS 37 1517 LEU 38 1518 LEU 39 1519 PHE 40 1520 ASP 41 1521 ASP 42 1522 GLY 43 1523 TYR 44 1524 GLU 45 1525 CYS 46 1526 ASP 47 1527 VAL 48 1528 LEU 49 1529 GLY 50 1530 LYS 51 1531 ASP 52 1532 ILE 53 1533 LEU 54 1534 LEU 55 1535 CYS 56 1536 ASP 57 1537 PRO 58 1538 ILE 59 1539 PRO 60 1540 LEU 61 1541 ASP 62 1542 THR 63 1543 GLU 64 1544 VAL 65 1545 THR 66 1546 ALA 67 1547 LEU 68 1548 SER 69 1549 GLU 70 1550 ASP 71 1551 GLU 72 1552 TYR 73 1553 PHE 74 1554 SER 75 1555 ALA 76 1556 GLY 77 1557 VAL 78 1558 VAL 79 1559 LYS 80 1560 GLY 81 1561 HIS 82 1562 ARG 83 1563 LYS 84 1564 GLU 85 1565 SER 86 1566 GLY 87 1567 GLU 88 1568 LEU 89 1569 TYR 90 1570 TYR 91 1571 SER 92 1572 ILE 93 1573 GLU 94 1574 LYS 95 1575 GLU 96 1576 GLY 97 1577 GLN 98 1578 ARG 99 1579 LYS 100 1580 TRP 101 1581 TYR 102 1582 LYS 103 1583 ARG 104 1584 MET 105 1585 ALA 106 1586 VAL 107 1587 ILE 108 1588 LEU 109 1589 SER 110 1590 LEU 111 1591 GLU 112 1592 GLN 113 1593 GLY 114 1594 ASN 115 1595 ARG 116 1596 LEU 117 1597 ARG 118 1598 GLU 119 1599 GLN 120 1600 TYR 121 1601 GLY 122 1602 LEU 123 1603 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 BMRB 25347 entity_1 100.00 123 100.00 100.00 3.53e-83 BMRB 25348 entity_1 100.00 123 100.00 100.00 3.53e-83 PDB 1SSF "Solution Structure Of The Mouse 53bp1 Fragment (Residues 1463-1617)" 97.56 156 100.00 100.00 1.42e-80 PDB 1XNI "Tandem Tudor Domain Of 53bp1" 95.93 118 100.00 100.00 1.42e-78 PDB 2G3R "Crystal Structure Of 53bp1 Tandem Tudor Domains At 1.2 A Resolution" 100.00 123 100.00 100.00 3.53e-83 PDB 2IG0 "Structure Of 53bp1METHYLATED HISTONE PEPTIDE COMPLEX" 100.00 123 100.00 100.00 3.53e-83 PDB 2LVM "Solution Structure Of Human 53bp1 Tandem Tudor Domains In Complex With A Histone H4k20me2 Peptide" 100.00 123 100.00 100.00 3.53e-83 PDB 2MWO "Solution Structure Of 53bp1 Tandem Tudor Domains In Complex With A P53k370me2 Peptide" 100.00 123 100.00 100.00 3.53e-83 PDB 2MWP "Solution Structure Of 53bp1 Tandem Tudor Domains In Complex With A P53k382me2 Peptide" 100.00 123 100.00 100.00 3.53e-83 PDB 3LGF "Crystal Structure Of The 53bp1 Tandem Tudor Domain In Comple P53k370me2" 97.56 125 100.00 100.00 4.50e-80 PDB 3LGL "Crystal Structure Of The 53bp1 Tandem Tudor Domain In Comple P53k382me2" 97.56 125 100.00 100.00 4.50e-80 PDB 3LH0 "Crystal Structure Of The 53bp1 Tandem Tudor Domain In Comple P53k372me2" 97.56 125 100.00 100.00 4.50e-80 PDB 4CRI "Crystal Structure Of 53bp1 Tandem Tudor Domains In Complex With Methylated K810 Rb Peptide" 97.56 176 100.00 100.00 8.70e-81 PDB 4RG2 "Tudor Domain Of Tumor Suppressor P53bp1 With Small Molecule Ligand" 97.56 125 100.00 100.00 6.52e-80 PDB 4X34 "Crystal Structure Of The 53bp1 Tandem Tudor Domain In Complex With P53k381ack382me2" 97.56 120 100.00 100.00 3.59e-80 DBJ BAC26637 "unnamed protein product [Mus musculus]" 97.56 714 100.00 100.00 4.37e-78 DBJ BAC29383 "unnamed protein product [Mus musculus]" 97.56 613 100.00 100.00 3.85e-77 DBJ BAE06107 "TP53BP1 variant protein [Homo sapiens]" 97.56 1984 100.00 100.00 4.87e-77 DBJ BAE21103 "unnamed protein product [Mus musculus]" 97.56 689 100.00 100.00 3.94e-78 DBJ BAG10235 "tumor protein p53 binding protein, 1 [synthetic construct]" 97.56 1975 100.00 100.00 4.83e-77 EMBL CAC94013 "53BP1 protein [Mus musculus]" 97.56 1957 100.00 100.00 4.76e-77 EMBL CAD97660 "hypothetical protein [Homo sapiens]" 97.56 1977 99.17 99.17 1.02e-75 GB AAA21596 "p53-binding protein, partial [Homo sapiens]" 97.56 1027 100.00 100.00 1.76e-77 GB AAC62018 "p53 tumor suppressor-binding protein 1 [Homo sapiens]" 97.56 1972 100.00 100.00 4.82e-77 GB AAH35206 "Trp53bp1 protein [Mus musculus]" 97.56 1014 100.00 100.00 6.67e-78 GB AAH79906 "Trp53bp1 protein [Mus musculus]" 97.56 1914 100.00 100.00 4.57e-77 GB AAI12162 "Tumor protein p53 binding protein 1 [Homo sapiens]" 97.56 1972 100.00 100.00 4.82e-77 REF NP_001135451 "tumor suppressor p53-binding protein 1 isoform 2 [Homo sapiens]" 97.56 1975 100.00 100.00 4.83e-77 REF NP_001135452 "tumor suppressor p53-binding protein 1 isoform 1 [Homo sapiens]" 97.56 1977 100.00 100.00 4.84e-77 REF NP_001162434 "tumor suppressor p53-binding protein 1 [Papio anubis]" 97.56 1972 100.00 100.00 4.82e-77 REF NP_001193326 "tumor suppressor p53-binding protein 1 [Bos taurus]" 97.56 1966 100.00 100.00 4.79e-77 REF NP_001277759 "tumor suppressor p53-binding protein 1 isoform b [Mus musculus]" 97.56 1919 100.00 100.00 4.59e-77 SP P70399 "RecName: Full=Tumor suppressor p53-binding protein 1; Short=53BP1; Short=p53-binding protein 1; Short=p53BP1" 97.56 1957 100.00 100.00 4.76e-77 SP Q12888 "RecName: Full=Tumor suppressor p53-binding protein 1; Short=53BP1; Short=p53-binding protein 1; Short=p53BP1" 97.56 1972 100.00 100.00 4.82e-77 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 1724.060 _Mol_thiol_state 'not present' _Details . _Residue_count 14 _Mol_residue_sequence GAKRHRXVLRDNIQ loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 14 GLY 2 15 ALA 3 16 LYS 4 17 ARG 5 18 HIS 6 19 ARG 7 20 MLY 8 21 VAL 9 22 LEU 10 23 ARG 11 24 ASP 12 25 ASN 13 26 ILE 14 27 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_MLY _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-DIMETHYL-LYSINE _BMRB_code MLY _PDB_code MLY _Standard_residue_derivative . _Molecular_mass 174.241 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? NZ NZ N . 0 . ? CH1 CH1 C . 0 . ? CH2 CH2 C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HH11 HH11 H . 0 . ? HH12 HH12 H . 0 . ? HH13 HH13 H . 0 . ? HH21 HH21 H . 0 . ? HH22 HH22 H . 0 . ? HH23 HH23 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE NZ ? ? SING CE HE2 ? ? SING CE HE3 ? ? SING NZ CH1 ? ? SING NZ CH2 ? ? SING CH1 HH11 ? ? SING CH1 HH12 ? ? SING CH1 HH13 ? ? SING CH2 HH21 ? ? SING CH2 HH22 ? ? SING CH2 HH23 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? 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 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . pTEV $entity_2 'recombinant technology' . Escherichia coli . pGB1 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 1.7 mM '[U-100% 13C; U-100% 15N]' $entity_2 8.5 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' DSS 0.001 % 'natural abundance' NaN3 0.001 % '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 1.7 mM '[U-100% 13C; U-100% 15N]' $entity_2 8.5 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' DSS 0.001 % 'natural abundance' NaN3 0.001 % '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 5 mM 'natural abundance' $entity_2 4 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' DSS 0.001 % 'natural abundance' NaN3 0.001 % '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 5 mM 'natural abundance' $entity_2 4 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' DSS 0.001 % 'natural abundance' NaN3 0.001 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ 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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SANE _Saveframe_category software _Name SANE _Version . loop_ _Vendor _Address _Electronic_address 'Duggan, Legge, Dyson & Wright' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CSI _Saveframe_category software _Name CSI _Version . loop_ _Vendor _Address _Electronic_address 'Wishart, D.S.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 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_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_(H)CCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_13C/15N-filtered,_13C-edited_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/15N-filtered, 13C-edited NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_(H)CCH-TOCSY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_3 save_ save_3D_13C/15N-filtered,_13C-edited_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/15N-filtered, 13C-edited NOESY' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_2D_(HB)CB(CGCD)HD_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . 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 DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D (H)CCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY' '2D (HB)CB(CGCD)HD' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _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 -3 1 GLY HA2 H 3.788 0.03 2 2 -3 1 GLY HA3 H 3.788 0.03 2 3 -3 1 GLY CA C 43.258 0.30 1 4 -2 2 HIS HA H 4.672 0.03 1 5 -2 2 HIS HB2 H 3.098 0.03 2 6 -2 2 HIS HB3 H 3.098 0.03 2 7 -2 2 HIS HD2 H 7.012 0.03 1 8 -2 2 HIS HE1 H 7.797 0.03 1 9 -2 2 HIS CA C 56.734 0.30 1 10 -2 2 HIS CB C 31.478 0.30 1 11 -2 2 HIS CD2 C 119.682 0.30 1 12 -2 2 HIS CE1 C 138.788 0.30 1 13 -1 3 MET HA H 4.469 0.03 1 14 -1 3 MET HB2 H 1.926 0.03 2 15 -1 3 MET HB3 H 2.032 0.03 2 16 -1 3 MET HG2 H 2.408 0.03 2 17 -1 3 MET HG3 H 2.482 0.03 2 18 -1 3 MET HE H 2.067 0.03 1 19 -1 3 MET CA C 55.381 0.30 1 20 -1 3 MET CB C 32.874 0.30 1 21 -1 3 MET CG C 31.863 0.30 1 22 -1 3 MET CE C 16.769 0.30 1 23 1484 4 ASN HA H 4.619 0.03 1 24 1484 4 ASN HB2 H 2.681 0.03 2 25 1484 4 ASN HB3 H 2.681 0.03 2 26 1484 4 ASN HD21 H 7.582 0.03 2 27 1484 4 ASN HD22 H 6.907 0.03 2 28 1484 4 ASN CA C 53.532 0.30 1 29 1484 4 ASN CB C 39.033 0.30 1 30 1484 4 ASN ND2 N 113.161 0.30 1 31 1485 5 SER H H 7.795 0.03 1 32 1485 5 SER HA H 4.399 0.03 1 33 1485 5 SER HB2 H 3.788 0.03 2 34 1485 5 SER HB3 H 3.637 0.03 2 35 1485 5 SER C C 174.740 0.30 1 36 1485 5 SER CA C 57.504 0.30 1 37 1485 5 SER CB C 63.734 0.30 1 38 1485 5 SER N N 114.271 0.30 1 39 1486 6 PHE H H 8.950 0.03 1 40 1486 6 PHE HA H 4.720 0.03 1 41 1486 6 PHE HB2 H 3.250 0.03 2 42 1486 6 PHE HB3 H 2.669 0.03 2 43 1486 6 PHE HD1 H 7.146 0.03 3 44 1486 6 PHE HD2 H 7.146 0.03 3 45 1486 6 PHE HE1 H 7.304 0.03 3 46 1486 6 PHE HE2 H 7.304 0.03 3 47 1486 6 PHE HZ H 7.268 0.03 1 48 1486 6 PHE C C 175.260 0.30 1 49 1486 6 PHE CA C 57.609 0.30 1 50 1486 6 PHE CB C 39.395 0.30 1 51 1486 6 PHE CD1 C 131.408 0.30 3 52 1486 6 PHE CD2 C 131.408 0.30 3 53 1486 6 PHE CE1 C 131.319 0.30 3 54 1486 6 PHE CE2 C 131.319 0.30 3 55 1486 6 PHE CZ C 129.489 0.30 1 56 1486 6 PHE N N 122.820 0.30 1 57 1487 7 VAL H H 7.696 0.03 1 58 1487 7 VAL HA H 3.243 0.03 1 59 1487 7 VAL HB H 1.981 0.03 1 60 1487 7 VAL HG1 H 0.883 0.03 2 61 1487 7 VAL HG2 H 1.015 0.03 2 62 1487 7 VAL C C 177.270 0.30 1 63 1487 7 VAL CA C 65.681 0.30 1 64 1487 7 VAL CB C 31.007 0.30 1 65 1487 7 VAL CG1 C 21.563 0.30 2 66 1487 7 VAL CG2 C 22.854 0.30 2 67 1487 7 VAL N N 118.368 0.30 1 68 1488 8 GLY H H 8.918 0.03 1 69 1488 8 GLY HA2 H 4.375 0.03 2 70 1488 8 GLY HA3 H 3.638 0.03 2 71 1488 8 GLY C C 174.197 0.30 1 72 1488 8 GLY CA C 44.408 0.30 1 73 1488 8 GLY N N 116.502 0.30 1 74 1489 9 LEU H H 7.551 0.03 1 75 1489 9 LEU HA H 4.297 0.03 1 76 1489 9 LEU HB2 H 1.472 0.03 2 77 1489 9 LEU HB3 H 1.767 0.03 2 78 1489 9 LEU HG H 1.642 0.03 1 79 1489 9 LEU HD1 H 0.869 0.03 2 80 1489 9 LEU HD2 H 1.035 0.03 2 81 1489 9 LEU C C 176.803 0.30 1 82 1489 9 LEU CA C 55.275 0.30 1 83 1489 9 LEU CB C 41.814 0.30 1 84 1489 9 LEU CG C 26.860 0.30 1 85 1489 9 LEU CD1 C 22.519 0.30 2 86 1489 9 LEU CD2 C 26.529 0.30 2 87 1489 9 LEU N N 120.204 0.30 1 88 1490 10 ARG H H 8.238 0.03 1 89 1490 10 ARG HA H 4.760 0.03 1 90 1490 10 ARG HB2 H 1.772 0.03 2 91 1490 10 ARG HB3 H 1.943 0.03 2 92 1490 10 ARG HG2 H 1.674 0.03 2 93 1490 10 ARG HG3 H 1.764 0.03 2 94 1490 10 ARG HD2 H 3.092 0.03 2 95 1490 10 ARG HD3 H 3.092 0.03 2 96 1490 10 ARG HE H 6.894 0.03 1 97 1490 10 ARG C C 175.486 0.30 1 98 1490 10 ARG CA C 56.866 0.30 1 99 1490 10 ARG CB C 30.274 0.30 1 100 1490 10 ARG CG C 29.350 0.30 1 101 1490 10 ARG CD C 42.131 0.30 1 102 1490 10 ARG N N 120.576 0.30 1 103 1491 11 VAL H H 8.277 0.03 1 104 1491 11 VAL HA H 4.926 0.03 1 105 1491 11 VAL HB H 2.283 0.03 1 106 1491 11 VAL HG1 H 0.370 0.03 2 107 1491 11 VAL HG2 H 0.701 0.03 2 108 1491 11 VAL C C 176.053 0.30 1 109 1491 11 VAL CA C 58.459 0.30 1 110 1491 11 VAL CB C 36.564 0.30 1 111 1491 11 VAL CG1 C 18.226 0.30 2 112 1491 11 VAL CG2 C 22.503 0.30 2 113 1491 11 VAL N N 110.490 0.30 1 114 1492 12 VAL H H 8.610 0.03 1 115 1492 12 VAL HA H 4.941 0.03 1 116 1492 12 VAL HB H 1.917 0.03 1 117 1492 12 VAL HG1 H 0.836 0.03 2 118 1492 12 VAL HG2 H 0.842 0.03 2 119 1492 12 VAL C C 175.118 0.30 1 120 1492 12 VAL CA C 61.347 0.30 1 121 1492 12 VAL CB C 33.772 0.30 1 122 1492 12 VAL CG1 C 22.059 0.30 2 123 1492 12 VAL CG2 C 21.370 0.30 2 124 1492 12 VAL N N 116.696 0.30 1 125 1493 13 ALA H H 9.700 0.03 1 126 1493 13 ALA HA H 5.766 0.03 1 127 1493 13 ALA HB H 1.476 0.03 1 128 1493 13 ALA C C 175.415 0.30 1 129 1493 13 ALA CA C 50.695 0.30 1 130 1493 13 ALA CB C 25.088 0.30 1 131 1493 13 ALA N N 127.183 0.30 1 132 1494 14 LYS H H 8.261 0.03 1 133 1494 14 LYS HA H 4.478 0.03 1 134 1494 14 LYS HB2 H 0.566 0.03 2 135 1494 14 LYS HB3 H 1.179 0.03 2 136 1494 14 LYS HG2 H 0.866 0.03 2 137 1494 14 LYS HG3 H 0.642 0.03 2 138 1494 14 LYS HD2 H 1.311 0.03 2 139 1494 14 LYS HD3 H 1.350 0.03 2 140 1494 14 LYS HE2 H 2.649 0.03 2 141 1494 14 LYS HE3 H 2.731 0.03 2 142 1494 14 LYS CA C 55.091 0.30 1 143 1494 14 LYS CB C 34.255 0.30 1 144 1494 14 LYS CG C 23.110 0.30 1 145 1494 14 LYS CD C 29.458 0.30 1 146 1494 14 LYS CE C 41.880 0.30 1 147 1494 14 LYS N N 124.367 0.30 1 148 1495 15 TRP HA H 4.704 0.03 1 149 1495 15 TRP HB2 H 3.018 0.03 2 150 1495 15 TRP HB3 H 3.018 0.03 2 151 1495 15 TRP HD1 H 7.306 0.03 1 152 1495 15 TRP HE1 H 9.872 0.03 1 153 1495 15 TRP HE3 H 7.212 0.03 1 154 1495 15 TRP HZ2 H 7.044 0.03 1 155 1495 15 TRP HZ3 H 7.136 0.03 1 156 1495 15 TRP HH2 H 6.826 0.03 1 157 1495 15 TRP CA C 56.880 0.30 1 158 1495 15 TRP CB C 31.447 0.30 1 159 1495 15 TRP CD1 C 128.439 0.30 1 160 1495 15 TRP CZ2 C 114.395 0.30 1 161 1495 15 TRP CH2 C 124.755 0.30 1 162 1495 15 TRP NE1 N 129.284 0.30 1 163 1496 16 SER HA H 4.268 0.03 1 164 1496 16 SER HB2 H 3.625 0.03 2 165 1496 16 SER HB3 H 3.578 0.03 2 166 1496 16 SER CA C 58.440 0.30 1 167 1496 16 SER CB C 62.983 0.30 1 168 1497 17 SER HA H 4.465 0.03 1 169 1497 17 SER HB2 H 3.909 0.03 2 170 1497 17 SER HB3 H 3.598 0.03 2 171 1497 17 SER CA C 58.560 0.30 1 172 1497 17 SER CB C 64.452 0.30 1 173 1498 18 ASN HA H 4.953 0.03 1 174 1498 18 ASN HB2 H 2.977 0.03 1 175 1498 18 ASN HB3 H 3.313 0.03 1 176 1498 18 ASN HD22 H 7.482 0.03 2 177 1498 18 ASN CA C 52.451 0.30 1 178 1498 18 ASN CB C 39.874 0.30 1 179 1498 18 ASN ND2 N 109.692 0.30 1 180 1499 19 GLY HA2 H 3.645 0.03 2 181 1499 19 GLY HA3 H 3.809 0.03 2 182 1499 19 GLY CA C 47.043 0.30 1 183 1500 20 TYR H H 7.872 0.03 1 184 1500 20 TYR HA H 4.846 0.03 1 185 1500 20 TYR HB2 H 2.207 0.03 2 186 1500 20 TYR HB3 H 2.207 0.03 2 187 1500 20 TYR HD1 H 6.831 0.03 3 188 1500 20 TYR HD2 H 6.831 0.03 3 189 1500 20 TYR HE1 H 6.725 0.03 3 190 1500 20 TYR HE2 H 6.725 0.03 3 191 1500 20 TYR C C 175.189 0.30 1 192 1500 20 TYR CA C 57.564 0.30 1 193 1500 20 TYR CB C 39.928 0.30 1 194 1500 20 TYR CD1 C 133.014 0.30 3 195 1500 20 TYR CD2 C 133.014 0.30 3 196 1500 20 TYR CE1 C 118.262 0.30 3 197 1500 20 TYR CE2 C 118.262 0.30 3 198 1500 20 TYR N N 115.066 0.30 1 199 1501 21 PHE H H 9.839 0.03 1 200 1501 21 PHE HA H 5.089 0.03 1 201 1501 21 PHE HB2 H 3.028 0.03 2 202 1501 21 PHE HB3 H 2.586 0.03 2 203 1501 21 PHE HD1 H 6.952 0.03 3 204 1501 21 PHE HD2 H 6.952 0.03 3 205 1501 21 PHE HE1 H 7.080 0.03 3 206 1501 21 PHE HE2 H 7.080 0.03 3 207 1501 21 PHE HZ H 7.142 0.03 1 208 1501 21 PHE C C 175.288 0.30 1 209 1501 21 PHE CA C 55.533 0.30 1 210 1501 21 PHE CB C 40.650 0.30 1 211 1501 21 PHE CD1 C 131.484 0.30 3 212 1501 21 PHE CD2 C 131.484 0.30 3 213 1501 21 PHE CE1 C 131.468 0.30 3 214 1501 21 PHE CE2 C 131.468 0.30 3 215 1501 21 PHE CZ C 129.436 0.30 1 216 1501 21 PHE N N 117.816 0.30 1 217 1502 22 TYR H H 8.988 0.03 1 218 1502 22 TYR HA H 5.031 0.03 1 219 1502 22 TYR HB2 H 3.404 0.03 2 220 1502 22 TYR HB3 H 3.022 0.03 2 221 1502 22 TYR HD1 H 6.962 0.03 3 222 1502 22 TYR HD2 H 6.962 0.03 3 223 1502 22 TYR HE1 H 6.735 0.03 3 224 1502 22 TYR HE2 H 6.735 0.03 3 225 1502 22 TYR C C 176.449 0.30 1 226 1502 22 TYR CA C 56.408 0.30 1 227 1502 22 TYR CB C 43.572 0.30 1 228 1502 22 TYR CD1 C 132.670 0.30 3 229 1502 22 TYR CD2 C 132.670 0.30 3 230 1502 22 TYR CE1 C 117.152 0.30 3 231 1502 22 TYR CE2 C 117.152 0.30 3 232 1502 22 TYR N N 118.217 0.30 1 233 1503 23 SER H H 9.516 0.03 1 234 1503 23 SER HA H 4.906 0.03 1 235 1503 23 SER HB2 H 4.458 0.03 2 236 1503 23 SER HB3 H 4.129 0.03 2 237 1503 23 SER CA C 59.070 0.30 1 238 1503 23 SER CB C 63.670 0.30 1 239 1503 23 SER N N 116.321 0.30 1 240 1504 24 GLY H H 8.408 0.03 1 241 1504 24 GLY HA2 H 4.416 0.03 2 242 1504 24 GLY HA3 H 3.712 0.03 2 243 1504 24 GLY C C 170.657 0.30 1 244 1504 24 GLY CA C 46.640 0.30 1 245 1504 24 GLY N N 110.613 0.30 1 246 1505 25 LYS H H 8.195 0.03 1 247 1505 25 LYS HA H 5.334 0.03 1 248 1505 25 LYS HB2 H 1.559 0.03 2 249 1505 25 LYS HB3 H 1.497 0.03 2 250 1505 25 LYS HG2 H 1.242 0.03 2 251 1505 25 LYS HG3 H 1.242 0.03 2 252 1505 25 LYS HD2 H 1.555 0.03 2 253 1505 25 LYS HD3 H 1.555 0.03 2 254 1505 25 LYS HE2 H 2.870 0.03 2 255 1505 25 LYS HE3 H 2.870 0.03 2 256 1505 25 LYS C C 172.626 0.30 1 257 1505 25 LYS CA C 54.768 0.30 1 258 1505 25 LYS CB C 36.863 0.30 1 259 1505 25 LYS CG C 24.651 0.30 1 260 1505 25 LYS CD C 29.454 0.30 1 261 1505 25 LYS CE C 41.911 0.30 1 262 1505 25 LYS N N 119.741 0.30 1 263 1506 26 ILE H H 8.140 0.03 1 264 1506 26 ILE HA H 4.417 0.03 1 265 1506 26 ILE HB H 2.163 0.03 1 266 1506 26 ILE HG12 H 1.646 0.03 2 267 1506 26 ILE HG13 H 0.697 0.03 2 268 1506 26 ILE HG2 H 0.978 0.03 1 269 1506 26 ILE HD1 H 0.501 0.03 1 270 1506 26 ILE C C 177.667 0.30 1 271 1506 26 ILE CA C 62.460 0.30 1 272 1506 26 ILE CB C 37.786 0.30 1 273 1506 26 ILE CG1 C 28.470 0.30 1 274 1506 26 ILE CG2 C 18.902 0.30 1 275 1506 26 ILE CD1 C 13.680 0.30 1 276 1506 26 ILE N N 122.950 0.30 1 277 1507 27 THR H H 9.511 0.03 1 278 1507 27 THR HA H 4.623 0.03 1 279 1507 27 THR HB H 4.223 0.03 1 280 1507 27 THR HG2 H 1.136 0.03 1 281 1507 27 THR C C 175.784 0.30 1 282 1507 27 THR CA C 61.809 0.30 1 283 1507 27 THR CB C 69.623 0.30 1 284 1507 27 THR CG2 C 23.410 0.30 1 285 1507 27 THR N N 120.210 0.30 1 286 1508 28 ARG H H 7.607 0.03 1 287 1508 28 ARG HA H 4.438 0.03 1 288 1508 28 ARG HB2 H 1.900 0.03 2 289 1508 28 ARG HB3 H 1.664 0.03 2 290 1508 28 ARG HG2 H 1.522 0.03 2 291 1508 28 ARG HG3 H 1.693 0.03 2 292 1508 28 ARG HD2 H 3.134 0.03 2 293 1508 28 ARG HD3 H 3.134 0.03 2 294 1508 28 ARG C C 173.787 0.30 1 295 1508 28 ARG CA C 56.887 0.30 1 296 1508 28 ARG CB C 34.603 0.30 1 297 1508 28 ARG CG C 27.450 0.30 1 298 1508 28 ARG CD C 43.437 0.30 1 299 1508 28 ARG N N 119.720 0.30 1 300 1509 29 ASP H H 9.052 0.03 1 301 1509 29 ASP HA H 4.734 0.03 1 302 1509 29 ASP HB2 H 2.589 0.03 2 303 1509 29 ASP HB3 H 3.030 0.03 2 304 1509 29 ASP C C 176.492 0.30 1 305 1509 29 ASP CA C 53.979 0.30 1 306 1509 29 ASP CB C 41.160 0.30 1 307 1509 29 ASP N N 126.255 0.30 1 308 1510 30 VAL H H 7.328 0.03 1 309 1510 30 VAL HA H 4.104 0.03 1 310 1510 30 VAL HB H 2.081 0.03 1 311 1510 30 VAL HG1 H 0.863 0.03 2 312 1510 30 VAL HG2 H 0.643 0.03 2 313 1510 30 VAL C C 175.925 0.30 1 314 1510 30 VAL CA C 62.221 0.30 1 315 1510 30 VAL CB C 31.559 0.30 1 316 1510 30 VAL CG1 C 22.130 0.30 2 317 1510 30 VAL CG2 C 20.541 0.30 2 318 1510 30 VAL N N 120.780 0.30 1 319 1511 31 GLY H H 7.856 0.03 1 320 1511 31 GLY HA2 H 4.251 0.03 2 321 1511 31 GLY HA3 H 3.714 0.03 2 322 1511 31 GLY C C 173.730 0.30 1 323 1511 31 GLY CA C 44.262 0.30 1 324 1511 31 GLY N N 110.860 0.30 1 325 1512 32 ALA H H 8.683 0.03 1 326 1512 32 ALA HA H 3.971 0.03 1 327 1512 32 ALA HB H 1.341 0.03 1 328 1512 32 ALA C C 177.483 0.30 1 329 1512 32 ALA CA C 52.583 0.30 1 330 1512 32 ALA CB C 17.141 0.30 1 331 1512 32 ALA N N 120.372 0.30 1 332 1513 33 GLY H H 8.352 0.03 1 333 1513 33 GLY HA2 H 4.173 0.03 2 334 1513 33 GLY HA3 H 3.736 0.03 2 335 1513 33 GLY C C 173.603 0.30 1 336 1513 33 GLY CA C 45.947 0.30 1 337 1513 33 GLY N N 105.033 0.30 1 338 1514 34 LYS H H 7.380 0.03 1 339 1514 34 LYS HA H 4.890 0.03 1 340 1514 34 LYS HB2 H 1.650 0.03 2 341 1514 34 LYS HB3 H 1.408 0.03 2 342 1514 34 LYS HG2 H 1.156 0.03 2 343 1514 34 LYS HG3 H 1.026 0.03 2 344 1514 34 LYS HD2 H 1.363 0.03 2 345 1514 34 LYS HD3 H 1.363 0.03 2 346 1514 34 LYS HE2 H 2.883 0.03 2 347 1514 34 LYS HE3 H 2.883 0.03 2 348 1514 34 LYS C C 174.282 0.30 1 349 1514 34 LYS CA C 55.423 0.30 1 350 1514 34 LYS CB C 35.689 0.30 1 351 1514 34 LYS CG C 25.729 0.30 1 352 1514 34 LYS CD C 29.589 0.30 1 353 1514 34 LYS CE C 42.157 0.30 1 354 1514 34 LYS N N 119.806 0.30 1 355 1515 35 TYR H H 8.807 0.03 1 356 1515 35 TYR HA H 4.845 0.03 1 357 1515 35 TYR HB2 H 3.018 0.03 2 358 1515 35 TYR HB3 H 3.018 0.03 2 359 1515 35 TYR HD1 H 7.053 0.03 3 360 1515 35 TYR HD2 H 7.053 0.03 3 361 1515 35 TYR HE1 H 6.785 0.03 3 362 1515 35 TYR HE2 H 6.785 0.03 3 363 1515 35 TYR C C 173.943 0.30 1 364 1515 35 TYR CA C 57.520 0.30 1 365 1515 35 TYR CB C 40.651 0.30 1 366 1515 35 TYR CD1 C 133.138 0.30 3 367 1515 35 TYR CD2 C 133.138 0.30 3 368 1515 35 TYR CE1 C 118.108 0.30 3 369 1515 35 TYR CE2 C 118.108 0.30 3 370 1515 35 TYR N N 119.557 0.30 1 371 1516 36 LYS H H 9.044 0.03 1 372 1516 36 LYS HA H 4.901 0.03 1 373 1516 36 LYS HB2 H 1.519 0.03 2 374 1516 36 LYS HB3 H 1.758 0.03 2 375 1516 36 LYS HG2 H 1.315 0.03 2 376 1516 36 LYS HG3 H 1.315 0.03 2 377 1516 36 LYS HD2 H 1.402 0.03 2 378 1516 36 LYS HD3 H 1.657 0.03 2 379 1516 36 LYS HE2 H 2.912 0.03 2 380 1516 36 LYS HE3 H 2.753 0.03 2 381 1516 36 LYS C C 174.240 0.30 1 382 1516 36 LYS CA C 56.313 0.30 1 383 1516 36 LYS CB C 32.493 0.30 1 384 1516 36 LYS CG C 23.639 0.30 1 385 1516 36 LYS CD C 27.834 0.30 1 386 1516 36 LYS CE C 40.532 0.30 1 387 1516 36 LYS N N 124.197 0.30 1 388 1517 37 LEU H H 9.220 0.03 1 389 1517 37 LEU HA H 4.790 0.03 1 390 1517 37 LEU HB2 H 1.415 0.03 2 391 1517 37 LEU HB3 H 1.415 0.03 2 392 1517 37 LEU HG H 1.283 0.03 1 393 1517 37 LEU HD1 H 0.331 0.03 2 394 1517 37 LEU HD2 H -0.018 0.03 2 395 1517 37 LEU C C 175.316 0.30 1 396 1517 37 LEU CA C 51.977 0.30 1 397 1517 37 LEU CB C 45.219 0.30 1 398 1517 37 LEU CG C 27.507 0.30 1 399 1517 37 LEU CD1 C 24.302 0.30 2 400 1517 37 LEU CD2 C 23.055 0.30 2 401 1517 37 LEU N N 132.502 0.30 1 402 1518 38 LEU H H 8.611 0.03 1 403 1518 38 LEU HA H 4.892 0.03 1 404 1518 38 LEU HB2 H 1.748 0.03 2 405 1518 38 LEU HB3 H 1.430 0.03 2 406 1518 38 LEU HG H 1.466 0.03 1 407 1518 38 LEU HD1 H 0.843 0.03 2 408 1518 38 LEU HD2 H 0.845 0.03 2 409 1518 38 LEU C C 177.624 0.30 1 410 1518 38 LEU CA C 53.544 0.30 1 411 1518 38 LEU CB C 44.054 0.30 1 412 1518 38 LEU CG C 27.149 0.30 1 413 1518 38 LEU CD1 C 26.197 0.30 2 414 1518 38 LEU CD2 C 23.050 0.30 2 415 1518 38 LEU N N 123.135 0.30 1 416 1519 39 PHE H H 9.523 0.03 1 417 1519 39 PHE HA H 4.727 0.03 1 418 1519 39 PHE HB2 H 3.387 0.03 2 419 1519 39 PHE HB3 H 3.479 0.03 2 420 1519 39 PHE HD1 H 7.145 0.03 3 421 1519 39 PHE HD2 H 7.145 0.03 3 422 1519 39 PHE HE1 H 7.370 0.03 3 423 1519 39 PHE HE2 H 7.370 0.03 3 424 1519 39 PHE HZ H 7.261 0.03 1 425 1519 39 PHE C C 178.120 0.30 1 426 1519 39 PHE CA C 60.476 0.30 1 427 1519 39 PHE CB C 39.810 0.30 1 428 1519 39 PHE CE1 C 131.979 0.30 3 429 1519 39 PHE CE2 C 131.979 0.30 3 430 1519 39 PHE N N 129.375 0.30 1 431 1520 40 ASP H H 8.899 0.03 1 432 1520 40 ASP HA H 4.599 0.03 1 433 1520 40 ASP HB2 H 3.045 0.03 2 434 1520 40 ASP HB3 H 2.607 0.03 2 435 1520 40 ASP C C 176.336 0.30 1 436 1520 40 ASP CA C 57.526 0.30 1 437 1520 40 ASP CB C 40.080 0.30 1 438 1520 40 ASP N N 123.261 0.30 1 439 1521 41 ASP H H 8.017 0.03 1 440 1521 41 ASP HA H 4.547 0.03 1 441 1521 41 ASP HB2 H 3.080 0.03 2 442 1521 41 ASP HB3 H 2.680 0.03 2 443 1521 41 ASP C C 177.001 0.30 1 444 1521 41 ASP CA C 53.931 0.30 1 445 1521 41 ASP CB C 39.423 0.30 1 446 1521 41 ASP N N 116.678 0.30 1 447 1522 42 GLY H H 8.361 0.03 1 448 1522 42 GLY HA2 H 4.436 0.03 2 449 1522 42 GLY HA3 H 3.650 0.03 2 450 1522 42 GLY C C 173.900 0.30 1 451 1522 42 GLY CA C 45.186 0.30 1 452 1522 42 GLY N N 108.129 0.30 1 453 1523 43 TYR H H 7.326 0.03 1 454 1523 43 TYR HA H 4.460 0.03 1 455 1523 43 TYR HB2 H 2.803 0.03 2 456 1523 43 TYR HB3 H 2.803 0.03 2 457 1523 43 TYR HD1 H 7.040 0.03 3 458 1523 43 TYR HD2 H 7.040 0.03 3 459 1523 43 TYR HE1 H 6.762 0.03 3 460 1523 43 TYR HE2 H 6.762 0.03 3 461 1523 43 TYR C C 174.594 0.30 1 462 1523 43 TYR CA C 58.791 0.30 1 463 1523 43 TYR CB C 39.207 0.30 1 464 1523 43 TYR CD1 C 133.300 0.30 3 465 1523 43 TYR CD2 C 133.700 0.30 3 466 1523 43 TYR CE1 C 118.101 0.30 3 467 1523 43 TYR CE2 C 118.101 0.30 3 468 1523 43 TYR N N 121.524 0.30 1 469 1524 44 GLU H H 8.226 0.03 1 470 1524 44 GLU HA H 5.953 0.03 1 471 1524 44 GLU HB2 H 1.827 0.03 2 472 1524 44 GLU HB3 H 1.929 0.03 2 473 1524 44 GLU HG2 H 2.162 0.03 2 474 1524 44 GLU HG3 H 1.990 0.03 2 475 1524 44 GLU C C 176.463 0.30 1 476 1524 44 GLU CA C 54.035 0.30 1 477 1524 44 GLU CB C 33.763 0.30 1 478 1524 44 GLU CG C 37.501 0.30 1 479 1524 44 GLU N N 126.024 0.30 1 480 1525 45 CYS H H 8.794 0.03 1 481 1525 45 CYS HA H 4.733 0.03 1 482 1525 45 CYS HB2 H 3.107 0.03 2 483 1525 45 CYS HB3 H 2.890 0.03 2 484 1525 45 CYS C C 171.634 0.30 1 485 1525 45 CYS CA C 57.000 0.30 1 486 1525 45 CYS CB C 31.033 0.30 1 487 1525 45 CYS N N 119.432 0.30 1 488 1526 46 ASP H H 8.618 0.03 1 489 1526 46 ASP HA H 5.561 0.03 1 490 1526 46 ASP HB2 H 2.651 0.03 2 491 1526 46 ASP HB3 H 2.243 0.03 2 492 1526 46 ASP C C 176.676 0.30 1 493 1526 46 ASP CA C 53.776 0.30 1 494 1526 46 ASP CB C 41.159 0.30 1 495 1526 46 ASP N N 121.884 0.30 1 496 1527 47 VAL H H 9.576 0.03 1 497 1527 47 VAL HA H 4.428 0.03 1 498 1527 47 VAL HB H 2.031 0.03 1 499 1527 47 VAL HG1 H 1.275 0.03 2 500 1527 47 VAL HG2 H 1.083 0.03 2 501 1527 47 VAL C C 175.104 0.30 1 502 1527 47 VAL CA C 61.139 0.30 1 503 1527 47 VAL CB C 36.485 0.30 1 504 1527 47 VAL CG1 C 22.461 0.30 2 505 1527 47 VAL CG2 C 22.559 0.30 2 506 1527 47 VAL N N 124.180 0.30 1 507 1528 48 LEU H H 8.999 0.03 1 508 1528 48 LEU HA H 4.714 0.03 1 509 1528 48 LEU HB2 H 1.748 0.03 2 510 1528 48 LEU HB3 H 1.869 0.03 2 511 1528 48 LEU HG H 1.883 0.03 1 512 1528 48 LEU HD1 H 0.936 0.03 2 513 1528 48 LEU HD2 H 0.981 0.03 2 514 1528 48 LEU C C 179.281 0.30 1 515 1528 48 LEU CA C 55.254 0.30 1 516 1528 48 LEU CB C 43.104 0.30 1 517 1528 48 LEU CG C 27.452 0.30 1 518 1528 48 LEU CD1 C 23.454 0.30 2 519 1528 48 LEU CD2 C 25.543 0.30 2 520 1528 48 LEU N N 125.999 0.30 1 521 1529 49 GLY H H 9.131 0.03 1 522 1529 49 GLY HA2 H 4.148 0.03 2 523 1529 49 GLY HA3 H 3.735 0.03 2 524 1529 49 GLY C C 175.302 0.30 1 525 1529 49 GLY CA C 48.154 0.30 1 526 1529 49 GLY N N 109.562 0.30 1 527 1530 50 LYS H H 7.880 0.03 1 528 1530 50 LYS HA H 4.231 0.03 1 529 1530 50 LYS HB2 H 1.899 0.03 2 530 1530 50 LYS HB3 H 1.899 0.03 2 531 1530 50 LYS HG2 H 1.389 0.03 2 532 1530 50 LYS HG3 H 1.443 0.03 2 533 1530 50 LYS HD2 H 1.760 0.03 2 534 1530 50 LYS HD3 H 1.672 0.03 2 535 1530 50 LYS HE2 H 3.027 0.03 2 536 1530 50 LYS HE3 H 3.027 0.03 2 537 1530 50 LYS C C 176.123 0.30 1 538 1530 50 LYS CA C 57.772 0.30 1 539 1530 50 LYS CB C 31.868 0.30 1 540 1530 50 LYS CG C 23.745 0.30 1 541 1530 50 LYS CD C 29.344 0.30 1 542 1530 50 LYS CE C 42.138 0.30 1 543 1530 50 LYS N N 115.336 0.30 1 544 1531 51 ASP H H 8.047 0.03 1 545 1531 51 ASP HA H 5.058 0.03 1 546 1531 51 ASP HB2 H 2.879 0.03 2 547 1531 51 ASP HB3 H 3.270 0.03 2 548 1531 51 ASP C C 173.475 0.30 1 549 1531 51 ASP CA C 54.388 0.30 1 550 1531 51 ASP CB C 42.306 0.30 1 551 1531 51 ASP N N 120.255 0.30 1 552 1532 52 ILE H H 7.651 0.03 1 553 1532 52 ILE HA H 4.469 0.03 1 554 1532 52 ILE HB H 1.855 0.03 1 555 1532 52 ILE HG12 H 2.054 0.03 2 556 1532 52 ILE HG13 H 0.604 0.03 2 557 1532 52 ILE HG2 H 0.630 0.03 1 558 1532 52 ILE HD1 H 0.589 0.03 1 559 1532 52 ILE C C 174.169 0.30 1 560 1532 52 ILE CA C 62.029 0.30 1 561 1532 52 ILE CB C 39.984 0.30 1 562 1532 52 ILE CG1 C 27.634 0.30 1 563 1532 52 ILE CG2 C 18.679 0.30 1 564 1532 52 ILE CD1 C 15.118 0.30 1 565 1532 52 ILE N N 118.905 0.30 1 566 1533 53 LEU H H 9.065 0.03 1 567 1533 53 LEU HA H 4.796 0.03 1 568 1533 53 LEU HB2 H 1.056 0.03 2 569 1533 53 LEU HB3 H 2.032 0.03 2 570 1533 53 LEU HG H 1.542 0.03 1 571 1533 53 LEU HD1 H 0.290 0.03 2 572 1533 53 LEU HD2 H 0.601 0.03 2 573 1533 53 LEU C C 176.945 0.30 1 574 1533 53 LEU CA C 52.827 0.30 1 575 1533 53 LEU CB C 43.727 0.30 1 576 1533 53 LEU CG C 26.176 0.30 1 577 1533 53 LEU CD1 C 26.253 0.30 2 578 1533 53 LEU CD2 C 22.954 0.30 2 579 1533 53 LEU N N 124.637 0.30 1 580 1534 54 LEU H H 9.325 0.03 1 581 1534 54 LEU HA H 4.467 0.03 1 582 1534 54 LEU HB2 H 1.934 0.03 2 583 1534 54 LEU HB3 H 1.541 0.03 2 584 1534 54 LEU HG H 1.623 0.03 1 585 1534 54 LEU HD1 H 0.812 0.03 2 586 1534 54 LEU HD2 H 0.740 0.03 2 587 1534 54 LEU C C 175.585 0.30 1 588 1534 54 LEU CA C 53.999 0.30 1 589 1534 54 LEU CB C 40.332 0.30 1 590 1534 54 LEU CG C 26.931 0.30 1 591 1534 54 LEU CD1 C 25.479 0.30 2 592 1534 54 LEU CD2 C 24.590 0.30 2 593 1534 54 LEU N N 127.000 0.30 1 594 1535 55 CYS H H 7.311 0.03 1 595 1535 55 CYS HA H 4.297 0.03 1 596 1535 55 CYS HB2 H 1.878 0.03 2 597 1535 55 CYS HB3 H 2.211 0.03 2 598 1535 55 CYS C C 172.597 0.30 1 599 1535 55 CYS CA C 55.322 0.30 1 600 1535 55 CYS CB C 28.763 0.30 1 601 1535 55 CYS N N 119.024 0.30 1 602 1536 56 ASP H H 8.161 0.03 1 603 1536 56 ASP HA H 4.457 0.03 1 604 1536 56 ASP HB2 H 2.548 0.03 2 605 1536 56 ASP HB3 H 2.548 0.03 2 606 1536 56 ASP C C 172.730 0.30 1 607 1536 56 ASP CA C 52.640 0.30 1 608 1536 56 ASP CB C 43.271 0.30 1 609 1536 56 ASP N N 122.056 0.30 1 610 1537 57 PRO HA H 4.656 0.03 1 611 1537 57 PRO HB2 H 1.812 0.03 2 612 1537 57 PRO HB3 H 1.977 0.03 2 613 1537 57 PRO HG2 H 1.106 0.03 2 614 1537 57 PRO HG3 H 1.106 0.03 2 615 1537 57 PRO HD2 H 3.247 0.03 2 616 1537 57 PRO HD3 H 3.301 0.03 2 617 1537 57 PRO C C 175.982 0.30 1 618 1537 57 PRO CA C 62.843 0.30 1 619 1537 57 PRO CB C 35.063 0.30 1 620 1537 57 PRO CG C 24.180 0.30 1 621 1537 57 PRO CD C 49.498 0.30 1 622 1538 58 ILE H H 8.983 0.03 1 623 1538 58 ILE HA H 3.870 0.03 1 624 1538 58 ILE HB H 1.596 0.03 1 625 1538 58 ILE HG12 H 1.760 0.03 2 626 1538 58 ILE HG13 H 0.684 0.03 2 627 1538 58 ILE HG2 H 0.790 0.03 1 628 1538 58 ILE HD1 H 0.490 0.03 1 629 1538 58 ILE CA C 60.945 0.30 1 630 1538 58 ILE CB C 38.783 0.30 1 631 1538 58 ILE CG1 C 29.579 0.30 1 632 1538 58 ILE CG2 C 17.787 0.30 1 633 1538 58 ILE CD1 C 13.429 0.30 1 634 1538 58 ILE N N 122.368 0.30 1 635 1539 59 PRO HA H 4.503 0.03 1 636 1539 59 PRO HB2 H 2.445 0.03 2 637 1539 59 PRO HB3 H 1.943 0.03 2 638 1539 59 PRO HG2 H 1.884 0.03 2 639 1539 59 PRO HG3 H 1.929 0.03 2 640 1539 59 PRO HD2 H 3.535 0.03 2 641 1539 59 PRO HD3 H 3.311 0.03 2 642 1539 59 PRO C C 178.247 0.30 1 643 1539 59 PRO CA C 62.870 0.30 1 644 1539 59 PRO CB C 33.044 0.30 1 645 1539 59 PRO CG C 27.159 0.30 1 646 1539 59 PRO CD C 51.510 0.30 1 647 1540 60 LEU H H 8.515 0.03 1 648 1540 60 LEU HA H 3.707 0.03 1 649 1540 60 LEU HB2 H 1.465 0.03 2 650 1540 60 LEU HB3 H 1.658 0.03 2 651 1540 60 LEU HG H 1.778 0.03 1 652 1540 60 LEU HD1 H 0.647 0.03 2 653 1540 60 LEU HD2 H 0.907 0.03 2 654 1540 60 LEU C C 176.562 0.30 1 655 1540 60 LEU CA C 56.553 0.30 1 656 1540 60 LEU CB C 42.136 0.30 1 657 1540 60 LEU CG C 27.062 0.30 1 658 1540 60 LEU CD1 C 23.119 0.30 2 659 1540 60 LEU CD2 C 24.986 0.30 2 660 1540 60 LEU N N 120.390 0.30 1 661 1541 61 ASP H H 9.370 0.03 1 662 1541 61 ASP HA H 4.249 0.03 1 663 1541 61 ASP HB2 H 3.012 0.03 2 664 1541 61 ASP HB3 H 2.888 0.03 2 665 1541 61 ASP C C 175.217 0.30 1 666 1541 61 ASP CA C 56.629 0.30 1 667 1541 61 ASP CB C 38.025 0.30 1 668 1541 61 ASP N N 115.631 0.30 1 669 1542 62 THR H H 7.288 0.03 1 670 1542 62 THR HA H 4.120 0.03 1 671 1542 62 THR HB H 3.604 0.03 1 672 1542 62 THR HG1 H 5.619 0.03 1 673 1542 62 THR HG2 H 1.114 0.03 1 674 1542 62 THR C C 173.758 0.30 1 675 1542 62 THR CA C 63.541 0.30 1 676 1542 62 THR CB C 69.357 0.30 1 677 1542 62 THR CG2 C 22.648 0.30 1 678 1542 62 THR N N 115.983 0.30 1 679 1543 63 GLU H H 8.707 0.03 1 680 1543 63 GLU HA H 4.767 0.03 1 681 1543 63 GLU HB2 H 2.009 0.03 2 682 1543 63 GLU HB3 H 2.009 0.03 2 683 1543 63 GLU HG2 H 2.232 0.03 2 684 1543 63 GLU HG3 H 2.315 0.03 2 685 1543 63 GLU C C 174.721 0.30 1 686 1543 63 GLU CA C 56.762 0.30 1 687 1543 63 GLU CB C 30.250 0.30 1 688 1543 63 GLU CG C 36.878 0.30 1 689 1543 63 GLU N N 128.500 0.30 1 690 1544 64 VAL H H 8.816 0.03 1 691 1544 64 VAL HA H 4.645 0.03 1 692 1544 64 VAL HB H 2.085 0.03 1 693 1544 64 VAL HG1 H 0.312 0.03 2 694 1544 64 VAL HG2 H 0.455 0.03 2 695 1544 64 VAL C C 172.721 0.30 1 696 1544 64 VAL CA C 58.615 0.30 1 697 1544 64 VAL CB C 34.897 0.30 1 698 1544 64 VAL CG1 C 18.131 0.30 2 699 1544 64 VAL CG2 C 22.107 0.30 2 700 1544 64 VAL N N 118.116 0.30 1 701 1545 65 THR H H 8.815 0.03 1 702 1545 65 THR HA H 4.715 0.03 1 703 1545 65 THR HB H 3.847 0.03 1 704 1545 65 THR HG1 H 5.532 0.03 1 705 1545 65 THR HG2 H 0.959 0.03 1 706 1545 65 THR C C 170.983 0.30 1 707 1545 65 THR CA C 62.923 0.30 1 708 1545 65 THR CB C 70.286 0.30 1 709 1545 65 THR CG2 C 21.321 0.30 1 710 1545 65 THR N N 117.614 0.30 1 711 1546 66 ALA H H 8.769 0.03 1 712 1546 66 ALA HA H 4.926 0.03 1 713 1546 66 ALA HB H 0.294 0.03 1 714 1546 66 ALA C C 175.104 0.30 1 715 1546 66 ALA CA C 49.626 0.30 1 716 1546 66 ALA CB C 19.562 0.30 1 717 1546 66 ALA N N 129.256 0.30 1 718 1547 67 LEU H H 9.047 0.03 1 719 1547 67 LEU HA H 4.684 0.03 1 720 1547 67 LEU HB2 H 1.633 0.03 2 721 1547 67 LEU HB3 H 1.529 0.03 2 722 1547 67 LEU HG H 1.608 0.03 1 723 1547 67 LEU HD1 H 0.547 0.03 2 724 1547 67 LEU HD2 H 0.415 0.03 2 725 1547 67 LEU C C 176.477 0.30 1 726 1547 67 LEU CA C 54.474 0.30 1 727 1547 67 LEU CB C 43.248 0.30 1 728 1547 67 LEU CG C 27.065 0.30 1 729 1547 67 LEU CD1 C 24.925 0.30 2 730 1547 67 LEU CD2 C 24.233 0.30 2 731 1547 67 LEU N N 124.494 0.30 1 732 1548 68 SER H H 8.754 0.03 1 733 1548 68 SER HA H 4.840 0.03 1 734 1548 68 SER HB2 H 4.145 0.03 2 735 1548 68 SER HB3 H 4.385 0.03 2 736 1548 68 SER CA C 57.445 0.30 1 737 1548 68 SER CB C 65.161 0.30 1 738 1548 68 SER N N 117.250 0.30 1 739 1549 69 GLU H H 9.386 0.03 1 740 1549 69 GLU HA H 4.036 0.03 1 741 1549 69 GLU HB2 H 2.061 0.03 2 742 1549 69 GLU HB3 H 2.061 0.03 2 743 1549 69 GLU HG2 H 2.338 0.03 2 744 1549 69 GLU HG3 H 2.338 0.03 2 745 1549 69 GLU C C 175.090 0.30 1 746 1549 69 GLU CA C 58.620 0.30 1 747 1549 69 GLU CB C 29.167 0.30 1 748 1549 69 GLU CG C 36.700 0.30 1 749 1549 69 GLU N N 122.724 0.30 1 750 1550 70 ASP H H 8.355 0.03 1 751 1550 70 ASP HA H 4.630 0.03 1 752 1550 70 ASP HB2 H 2.762 0.03 2 753 1550 70 ASP HB3 H 2.762 0.03 2 754 1550 70 ASP CA C 54.387 0.30 1 755 1550 70 ASP CB C 40.505 0.30 1 756 1550 70 ASP N N 115.987 0.30 1 757 1551 71 GLU H H 7.978 0.03 1 758 1551 71 GLU HA H 4.239 0.03 1 759 1551 71 GLU HB2 H 2.173 0.03 2 760 1551 71 GLU HB3 H 2.107 0.03 2 761 1551 71 GLU HG2 H 2.423 0.03 2 762 1551 71 GLU HG3 H 2.423 0.03 2 763 1551 71 GLU C C 173.914 0.30 1 764 1551 71 GLU CA C 56.792 0.30 1 765 1551 71 GLU CB C 29.145 0.30 1 766 1551 71 GLU CG C 36.620 0.30 1 767 1551 71 GLU N N 111.369 0.30 1 768 1552 72 TYR H H 7.817 0.03 1 769 1552 72 TYR HA H 4.835 0.03 1 770 1552 72 TYR HB2 H 2.916 0.03 2 771 1552 72 TYR HB3 H 2.916 0.03 2 772 1552 72 TYR HD2 H 7.057 0.03 3 773 1552 72 TYR HE2 H 6.785 0.03 3 774 1552 72 TYR CA C 57.850 0.30 1 775 1552 72 TYR CB C 39.110 0.30 1 776 1552 72 TYR CD2 C 133.138 0.30 3 777 1552 72 TYR CE2 C 118.154 0.30 3 778 1552 72 TYR N N 118.093 0.30 1 779 1553 73 PHE H H 8.258 0.03 1 780 1553 73 PHE HA H 4.646 0.03 1 781 1553 73 PHE HB2 H 2.939 0.03 2 782 1553 73 PHE HB3 H 2.939 0.03 2 783 1553 73 PHE HD1 H 6.952 0.03 3 784 1553 73 PHE HD2 H 6.952 0.03 3 785 1553 73 PHE HE1 H 7.081 0.03 3 786 1553 73 PHE HE2 H 7.081 0.03 3 787 1553 73 PHE CA C 56.800 0.30 1 788 1553 73 PHE CB C 40.620 0.30 1 789 1553 73 PHE CD1 C 131.483 0.30 3 790 1553 73 PHE CD2 C 131.483 0.30 3 791 1553 73 PHE CE1 C 131.458 0.30 3 792 1553 73 PHE CE2 C 131.458 0.30 3 793 1553 73 PHE N N 118.550 0.30 1 794 1554 74 SER H H 8.425 0.03 1 795 1554 74 SER HA H 4.725 0.03 1 796 1554 74 SER HB2 H 3.915 0.03 2 797 1554 74 SER HB3 H 3.781 0.03 2 798 1554 74 SER C C 172.895 0.30 1 799 1554 74 SER CA C 57.543 0.30 1 800 1554 74 SER CB C 65.246 0.30 1 801 1554 74 SER N N 114.060 0.30 1 802 1555 75 ALA H H 8.728 0.03 1 803 1555 75 ALA HA H 5.311 0.03 1 804 1555 75 ALA HB H 1.378 0.03 1 805 1555 75 ALA C C 177.724 0.30 1 806 1555 75 ALA CA C 51.363 0.30 1 807 1555 75 ALA CB C 19.791 0.30 1 808 1555 75 ALA N N 126.116 0.30 1 809 1556 76 GLY H H 8.380 0.03 1 810 1556 76 GLY HA2 H 4.433 0.03 2 811 1556 76 GLY HA3 H 3.547 0.03 2 812 1556 76 GLY C C 171.238 0.30 1 813 1556 76 GLY CA C 45.149 0.30 1 814 1556 76 GLY N N 106.965 0.30 1 815 1557 77 VAL H H 8.248 0.03 1 816 1557 77 VAL HA H 4.963 0.03 1 817 1557 77 VAL HB H 1.759 0.03 1 818 1557 77 VAL HG1 H 0.893 0.03 2 819 1557 77 VAL HG2 H 0.775 0.03 2 820 1557 77 VAL C C 174.197 0.30 1 821 1557 77 VAL CA C 60.467 0.30 1 822 1557 77 VAL CB C 35.543 0.30 1 823 1557 77 VAL CG1 C 21.802 0.30 2 824 1557 77 VAL CG2 C 21.718 0.30 2 825 1557 77 VAL N N 118.122 0.30 1 826 1558 78 VAL H H 8.373 0.03 1 827 1558 78 VAL HA H 3.970 0.03 1 828 1558 78 VAL HB H 2.269 0.03 1 829 1558 78 VAL HG1 H 0.785 0.03 2 830 1558 78 VAL HG2 H 1.050 0.03 2 831 1558 78 VAL C C 176.619 0.30 1 832 1558 78 VAL CA C 64.408 0.30 1 833 1558 78 VAL CB C 32.741 0.30 1 834 1558 78 VAL CG1 C 22.543 0.30 2 835 1558 78 VAL CG2 C 22.937 0.30 2 836 1558 78 VAL N N 126.228 0.30 1 837 1559 79 LYS H H 9.449 0.03 1 838 1559 79 LYS HA H 4.756 0.03 1 839 1559 79 LYS HB2 H 1.922 0.03 2 840 1559 79 LYS HB3 H 1.922 0.03 2 841 1559 79 LYS HG2 H 1.283 0.03 2 842 1559 79 LYS HG3 H 1.430 0.03 2 843 1559 79 LYS HD2 H 1.445 0.03 2 844 1559 79 LYS HD3 H 1.445 0.03 2 845 1559 79 LYS HE2 H 2.633 0.03 2 846 1559 79 LYS HE3 H 2.853 0.03 2 847 1559 79 LYS C C 176.024 0.30 1 848 1559 79 LYS CA C 52.993 0.30 1 849 1559 79 LYS CB C 34.486 0.30 1 850 1559 79 LYS CG C 24.754 0.30 1 851 1559 79 LYS CD C 27.449 0.30 1 852 1559 79 LYS CE C 42.357 0.30 1 853 1559 79 LYS N N 126.528 0.30 1 854 1560 80 GLY H H 7.399 0.03 1 855 1560 80 GLY HA2 H 4.051 0.03 2 856 1560 80 GLY HA3 H 4.051 0.03 2 857 1560 80 GLY C C 170.671 0.30 1 858 1560 80 GLY CA C 45.772 0.30 1 859 1560 80 GLY N N 107.180 0.30 1 860 1561 81 HIS H H 8.629 0.03 1 861 1561 81 HIS HA H 5.815 0.03 1 862 1561 81 HIS HB2 H 3.018 0.03 2 863 1561 81 HIS HB3 H 2.868 0.03 2 864 1561 81 HIS HD2 H 6.760 0.03 1 865 1561 81 HIS HE1 H 7.582 0.03 1 866 1561 81 HIS C C 174.721 0.30 1 867 1561 81 HIS CA C 55.716 0.30 1 868 1561 81 HIS CB C 35.538 0.30 1 869 1561 81 HIS CD2 C 118.231 0.30 1 870 1561 81 HIS CE1 C 137.770 0.30 1 871 1561 81 HIS N N 117.749 0.30 1 872 1562 82 ARG H H 9.137 0.03 1 873 1562 82 ARG HA H 4.690 0.03 1 874 1562 82 ARG HB2 H 1.393 0.03 2 875 1562 82 ARG HB3 H 1.622 0.03 2 876 1562 82 ARG HG2 H 1.130 0.03 2 877 1562 82 ARG HG3 H 0.993 0.03 2 878 1562 82 ARG HD2 H 2.340 0.03 2 879 1562 82 ARG HD3 H 1.912 0.03 2 880 1562 82 ARG HE H 6.753 0.03 1 881 1562 82 ARG C C 173.249 0.30 1 882 1562 82 ARG CA C 55.835 0.30 1 883 1562 82 ARG CB C 33.893 0.30 1 884 1562 82 ARG CG C 26.553 0.30 1 885 1562 82 ARG CD C 42.724 0.30 1 886 1562 82 ARG N N 120.904 0.30 1 887 1563 83 LYS H H 8.765 0.03 1 888 1563 83 LYS HA H 5.329 0.03 1 889 1563 83 LYS HB2 H 1.680 0.03 2 890 1563 83 LYS HB3 H 1.680 0.03 2 891 1563 83 LYS HG2 H 1.358 0.03 2 892 1563 83 LYS HG3 H 1.193 0.03 2 893 1563 83 LYS HD2 H 1.563 0.03 2 894 1563 83 LYS HD3 H 1.563 0.03 2 895 1563 83 LYS HE2 H 2.849 0.03 2 896 1563 83 LYS HE3 H 2.849 0.03 2 897 1563 83 LYS C C 176.138 0.30 1 898 1563 83 LYS CA C 54.913 0.30 1 899 1563 83 LYS CB C 34.524 0.30 1 900 1563 83 LYS CG C 25.355 0.30 1 901 1563 83 LYS CD C 29.367 0.30 1 902 1563 83 LYS CE C 41.977 0.30 1 903 1563 83 LYS N N 124.197 0.30 1 904 1564 84 GLU H H 8.771 0.03 1 905 1564 84 GLU HA H 4.557 0.03 1 906 1564 84 GLU HB2 H 1.798 0.03 2 907 1564 84 GLU HB3 H 1.993 0.03 2 908 1564 84 GLU HG2 H 2.089 0.03 2 909 1564 84 GLU HG3 H 2.089 0.03 2 910 1564 84 GLU CA C 55.610 0.30 1 911 1564 84 GLU CB C 32.380 0.30 1 912 1564 84 GLU CG C 35.906 0.30 1 913 1564 84 GLU N N 124.092 0.30 1 914 1565 85 SER H H 7.909 0.03 1 915 1565 85 SER HA H 4.029 0.03 1 916 1565 85 SER HB2 H 3.916 0.03 2 917 1565 85 SER HB3 H 4.110 0.03 2 918 1565 85 SER CA C 58.709 0.30 1 919 1565 85 SER CB C 61.747 0.30 1 920 1565 85 SER N N 114.744 0.30 1 921 1566 86 GLY H H 8.631 0.03 1 922 1566 86 GLY HA2 H 3.690 0.03 2 923 1566 86 GLY HA3 H 4.192 0.03 2 924 1566 86 GLY C C 173.574 0.30 1 925 1566 86 GLY CA C 45.230 0.30 1 926 1566 86 GLY N N 106.296 0.30 1 927 1567 87 GLU H H 7.904 0.03 1 928 1567 87 GLU HA H 4.616 0.03 1 929 1567 87 GLU HB2 H 2.027 0.03 2 930 1567 87 GLU HB3 H 2.027 0.03 2 931 1567 87 GLU HG2 H 2.067 0.03 2 932 1567 87 GLU HG3 H 2.067 0.03 2 933 1567 87 GLU C C 176.520 0.30 1 934 1567 87 GLU CA C 54.453 0.30 1 935 1567 87 GLU CB C 32.347 0.30 1 936 1567 87 GLU CG C 36.073 0.30 1 937 1567 87 GLU N N 121.820 0.30 1 938 1568 88 LEU H H 8.454 0.03 1 939 1568 88 LEU HA H 4.889 0.03 1 940 1568 88 LEU HB2 H 1.540 0.03 2 941 1568 88 LEU HB3 H 1.343 0.03 2 942 1568 88 LEU HG H 1.154 0.03 1 943 1568 88 LEU HD1 H 0.661 0.03 2 944 1568 88 LEU HD2 H 0.512 0.03 2 945 1568 88 LEU C C 174.325 0.30 1 946 1568 88 LEU CA C 54.620 0.30 1 947 1568 88 LEU CB C 44.259 0.30 1 948 1568 88 LEU CG C 27.027 0.30 1 949 1568 88 LEU CD1 C 24.086 0.30 2 950 1568 88 LEU CD2 C 26.979 0.30 2 951 1568 88 LEU N N 126.447 0.30 1 952 1569 89 TYR H H 9.270 0.03 1 953 1569 89 TYR HA H 5.322 0.03 1 954 1569 89 TYR HB2 H 2.999 0.03 2 955 1569 89 TYR HB3 H 2.719 0.03 2 956 1569 89 TYR HD1 H 7.219 0.03 3 957 1569 89 TYR HD2 H 7.219 0.03 3 958 1569 89 TYR HE1 H 6.897 0.03 3 959 1569 89 TYR HE2 H 6.897 0.03 3 960 1569 89 TYR C C 175.189 0.30 1 961 1569 89 TYR CA C 56.177 0.30 1 962 1569 89 TYR CB C 42.667 0.30 1 963 1569 89 TYR CD1 C 133.994 0.30 3 964 1569 89 TYR CD2 C 133.994 0.30 3 965 1569 89 TYR CE1 C 118.080 0.30 3 966 1569 89 TYR CE2 C 118.080 0.30 3 967 1569 89 TYR N N 123.459 0.30 1 968 1570 90 TYR H H 9.897 0.03 1 969 1570 90 TYR HA H 5.206 0.03 1 970 1570 90 TYR HB2 H 2.933 0.03 2 971 1570 90 TYR HB3 H 2.903 0.03 2 972 1570 90 TYR HD1 H 7.148 0.03 3 973 1570 90 TYR HD2 H 7.148 0.03 3 974 1570 90 TYR HE1 H 7.114 0.03 3 975 1570 90 TYR HE2 H 7.114 0.03 3 976 1570 90 TYR HH H 9.167 0.03 1 977 1570 90 TYR C C 175.500 0.30 1 978 1570 90 TYR CA C 57.467 0.30 1 979 1570 90 TYR CB C 43.087 0.30 1 980 1570 90 TYR CD1 C 133.246 0.30 3 981 1570 90 TYR CD2 C 133.246 0.30 3 982 1570 90 TYR CE1 C 117.677 0.30 3 983 1570 90 TYR CE2 C 117.677 0.30 3 984 1570 90 TYR N N 118.295 0.30 1 985 1571 91 SER H H 8.284 0.03 1 986 1571 91 SER HA H 4.123 0.03 1 987 1571 91 SER HB2 H 2.659 0.03 2 988 1571 91 SER HB3 H 1.425 0.03 2 989 1571 91 SER C C 174.155 0.30 1 990 1571 91 SER CA C 55.796 0.30 1 991 1571 91 SER CB C 60.547 0.30 1 992 1571 91 SER N N 120.130 0.30 1 993 1572 92 ILE H H 8.987 0.03 1 994 1572 92 ILE HA H 4.686 0.03 1 995 1572 92 ILE HB H 2.044 0.03 1 996 1572 92 ILE HG12 H 1.210 0.03 2 997 1572 92 ILE HG13 H 1.060 0.03 2 998 1572 92 ILE HG2 H 0.412 0.03 1 999 1572 92 ILE HD1 H 0.448 0.03 1 1000 1572 92 ILE C C 175.175 0.30 1 1001 1572 92 ILE CA C 57.846 0.30 1 1002 1572 92 ILE CB C 37.921 0.30 1 1003 1572 92 ILE CG1 C 27.731 0.30 1 1004 1572 92 ILE CG2 C 16.607 0.30 1 1005 1572 92 ILE CD1 C 13.237 0.30 1 1006 1572 92 ILE N N 129.551 0.30 1 1007 1573 93 GLU H H 9.399 0.03 1 1008 1573 93 GLU HA H 5.090 0.03 1 1009 1573 93 GLU HB2 H 1.993 0.03 2 1010 1573 93 GLU HB3 H 1.633 0.03 2 1011 1573 93 GLU HG2 H 1.958 0.03 2 1012 1573 93 GLU HG3 H 1.908 0.03 2 1013 1573 93 GLU C C 175.330 0.30 1 1014 1573 93 GLU CA C 54.709 0.30 1 1015 1573 93 GLU CB C 33.748 0.30 1 1016 1573 93 GLU CG C 37.361 0.30 1 1017 1573 93 GLU N N 129.925 0.30 1 1018 1574 94 LYS H H 8.862 0.03 1 1019 1574 94 LYS HA H 4.636 0.03 1 1020 1574 94 LYS HB2 H 1.970 0.03 2 1021 1574 94 LYS HB3 H 1.884 0.03 2 1022 1574 94 LYS HG2 H 1.390 0.03 2 1023 1574 94 LYS HG3 H 1.530 0.03 2 1024 1574 94 LYS HD2 H 1.764 0.03 2 1025 1574 94 LYS HD3 H 1.676 0.03 2 1026 1574 94 LYS HE2 H 2.897 0.03 2 1027 1574 94 LYS HE3 H 2.897 0.03 2 1028 1574 94 LYS C C 175.420 0.30 1 1029 1574 94 LYS CA C 56.308 0.30 1 1030 1574 94 LYS CB C 35.203 0.30 1 1031 1574 94 LYS CG C 24.752 0.30 1 1032 1574 94 LYS CD C 29.651 0.30 1 1033 1574 94 LYS CE C 42.313 0.30 1 1034 1574 94 LYS N N 128.418 0.30 1 1035 1575 95 GLU H H 9.749 0.03 1 1036 1575 95 GLU HA H 3.928 0.03 1 1037 1575 95 GLU HB2 H 2.296 0.03 2 1038 1575 95 GLU HB3 H 2.040 0.03 2 1039 1575 95 GLU HG2 H 2.296 0.03 2 1040 1575 95 GLU HG3 H 2.296 0.03 2 1041 1575 95 GLU C C 176.676 0.30 1 1042 1575 95 GLU CA C 57.259 0.30 1 1043 1575 95 GLU CB C 27.644 0.30 1 1044 1575 95 GLU CG C 36.921 0.30 1 1045 1575 95 GLU N N 127.138 0.30 1 1046 1576 96 GLY H H 8.735 0.03 1 1047 1576 96 GLY HA2 H 4.131 0.03 2 1048 1576 96 GLY HA3 H 3.626 0.03 2 1049 1576 96 GLY C C 173.674 0.30 1 1050 1576 96 GLY CA C 45.740 0.30 1 1051 1576 96 GLY N N 103.737 0.30 1 1052 1577 97 GLN H H 7.782 0.03 1 1053 1577 97 GLN HA H 4.737 0.03 1 1054 1577 97 GLN HB2 H 2.170 0.03 2 1055 1577 97 GLN HB3 H 2.023 0.03 2 1056 1577 97 GLN HG2 H 2.318 0.03 2 1057 1577 97 GLN HG3 H 2.410 0.03 2 1058 1577 97 GLN HE21 H 7.596 0.03 2 1059 1577 97 GLN HE22 H 6.889 0.03 2 1060 1577 97 GLN C C 174.707 0.30 1 1061 1577 97 GLN CA C 54.128 0.30 1 1062 1577 97 GLN CB C 31.651 0.30 1 1063 1577 97 GLN CG C 33.771 0.30 1 1064 1577 97 GLN N N 119.364 0.30 1 1065 1577 97 GLN NE2 N 112.729 0.30 1 1066 1578 98 ARG H H 8.737 0.03 1 1067 1578 98 ARG HA H 5.230 0.03 1 1068 1578 98 ARG HB2 H 1.289 0.03 2 1069 1578 98 ARG HB3 H 1.397 0.03 2 1070 1578 98 ARG HG2 H 1.047 0.03 2 1071 1578 98 ARG HG3 H 1.047 0.03 2 1072 1578 98 ARG HD2 H 2.792 0.03 2 1073 1578 98 ARG HD3 H 2.792 0.03 2 1074 1578 98 ARG HE H 7.537 0.03 1 1075 1578 98 ARG C C 175.288 0.30 1 1076 1578 98 ARG CA C 55.064 0.30 1 1077 1578 98 ARG CB C 32.014 0.30 1 1078 1578 98 ARG CG C 27.713 0.30 1 1079 1578 98 ARG CD C 43.464 0.30 1 1080 1578 98 ARG N N 121.930 0.30 1 1081 1578 98 ARG NE N 84.764 0.30 1 1082 1579 99 LYS H H 8.014 0.03 1 1083 1579 99 LYS HA H 4.415 0.03 1 1084 1579 99 LYS HB2 H 1.656 0.03 2 1085 1579 99 LYS HB3 H 1.656 0.03 2 1086 1579 99 LYS HG2 H 1.368 0.03 2 1087 1579 99 LYS HG3 H 1.248 0.03 2 1088 1579 99 LYS HD2 H 1.570 0.03 2 1089 1579 99 LYS HD3 H 1.570 0.03 2 1090 1579 99 LYS HE2 H 2.895 0.03 2 1091 1579 99 LYS HE3 H 2.895 0.03 2 1092 1579 99 LYS C C 174.750 0.30 1 1093 1579 99 LYS CA C 55.019 0.30 1 1094 1579 99 LYS CB C 37.212 0.30 1 1095 1579 99 LYS CG C 25.450 0.30 1 1096 1579 99 LYS CD C 29.199 0.30 1 1097 1579 99 LYS CE C 42.192 0.30 1 1098 1579 99 LYS N N 122.734 0.30 1 1099 1580 100 TRP H H 8.469 0.03 1 1100 1580 100 TRP HA H 5.607 0.03 1 1101 1580 100 TRP HB2 H 3.098 0.03 2 1102 1580 100 TRP HB3 H 2.930 0.03 2 1103 1580 100 TRP HD1 H 7.306 0.03 1 1104 1580 100 TRP HE1 H 10.298 0.03 1 1105 1580 100 TRP HE3 H 7.301 0.03 1 1106 1580 100 TRP HZ2 H 7.489 0.03 1 1107 1580 100 TRP HZ3 H 6.729 0.03 1 1108 1580 100 TRP HH2 H 7.032 0.03 1 1109 1580 100 TRP C C 177.100 0.30 1 1110 1580 100 TRP CA C 56.370 0.30 1 1111 1580 100 TRP CB C 30.924 0.30 1 1112 1580 100 TRP CD1 C 128.439 0.30 1 1113 1580 100 TRP CE3 C 120.372 0.30 1 1114 1580 100 TRP CZ2 C 115.342 0.30 1 1115 1580 100 TRP CZ3 C 123.617 0.30 1 1116 1580 100 TRP CH2 C 123.538 0.30 1 1117 1580 100 TRP N N 121.233 0.30 1 1118 1580 100 TRP NE1 N 130.905 0.30 1 1119 1581 101 TYR H H 9.966 0.03 1 1120 1581 101 TYR HA H 4.969 0.03 1 1121 1581 101 TYR HB2 H 2.718 0.03 2 1122 1581 101 TYR HB3 H 3.110 0.03 2 1123 1581 101 TYR HD1 H 7.221 0.03 3 1124 1581 101 TYR HD2 H 7.221 0.03 3 1125 1581 101 TYR HE1 H 6.638 0.03 3 1126 1581 101 TYR HE2 H 6.638 0.03 3 1127 1581 101 TYR HH H 8.540 0.03 1 1128 1581 101 TYR C C 175.642 0.30 1 1129 1581 101 TYR CA C 57.167 0.30 1 1130 1581 101 TYR CB C 42.876 0.30 1 1131 1581 101 TYR CD1 C 133.848 0.30 3 1132 1581 101 TYR CD2 C 133.848 0.30 3 1133 1581 101 TYR CE1 C 117.825 0.30 3 1134 1581 101 TYR CE2 C 117.825 0.30 3 1135 1581 101 TYR N N 122.409 0.30 1 1136 1582 102 LYS H H 9.151 0.03 1 1137 1582 102 LYS HA H 4.036 0.03 1 1138 1582 102 LYS HB2 H 1.986 0.03 2 1139 1582 102 LYS HB3 H 1.837 0.03 2 1140 1582 102 LYS HG2 H 1.459 0.03 2 1141 1582 102 LYS HG3 H 1.523 0.03 2 1142 1582 102 LYS HD2 H 1.773 0.03 2 1143 1582 102 LYS HD3 H 1.773 0.03 2 1144 1582 102 LYS HE2 H 3.091 0.03 2 1145 1582 102 LYS HE3 H 3.091 0.03 2 1146 1582 102 LYS C C 177.185 0.30 1 1147 1582 102 LYS CA C 57.179 0.30 1 1148 1582 102 LYS CB C 33.606 0.30 1 1149 1582 102 LYS CG C 26.156 0.30 1 1150 1582 102 LYS CD C 29.953 0.30 1 1151 1582 102 LYS CE C 42.216 0.30 1 1152 1582 102 LYS N N 122.509 0.30 1 1153 1583 103 ARG H H 7.850 0.03 1 1154 1583 103 ARG HA H 3.995 0.03 1 1155 1583 103 ARG HB2 H 2.253 0.03 2 1156 1583 103 ARG HB3 H 1.974 0.03 2 1157 1583 103 ARG HG2 H 2.007 0.03 2 1158 1583 103 ARG HG3 H 1.756 0.03 2 1159 1583 103 ARG HD2 H 3.250 0.03 2 1160 1583 103 ARG HD3 H 3.250 0.03 2 1161 1583 103 ARG C C 179.225 0.30 1 1162 1583 103 ARG CA C 61.213 0.30 1 1163 1583 103 ARG CB C 31.732 0.30 1 1164 1583 103 ARG CG C 27.348 0.30 1 1165 1583 103 ARG CD C 44.815 0.30 1 1166 1583 103 ARG N N 120.776 0.30 1 1167 1584 104 MET H H 8.915 0.03 1 1168 1584 104 MET HA H 4.604 0.03 1 1169 1584 104 MET HB2 H 2.285 0.03 2 1170 1584 104 MET HB3 H 2.419 0.03 2 1171 1584 104 MET HG2 H 2.543 0.03 2 1172 1584 104 MET HG3 H 2.653 0.03 2 1173 1584 104 MET HE H 2.072 0.03 1 1174 1584 104 MET C C 175.529 0.30 1 1175 1584 104 MET CA C 57.930 0.30 1 1176 1584 104 MET CB C 32.811 0.30 1 1177 1584 104 MET CG C 31.660 0.30 1 1178 1584 104 MET CE C 16.509 0.30 1 1179 1584 104 MET N N 113.874 0.30 1 1180 1585 105 ALA H H 8.162 0.03 1 1181 1585 105 ALA HA H 4.564 0.03 1 1182 1585 105 ALA HB H 1.965 0.03 1 1183 1585 105 ALA C C 174.438 0.30 1 1184 1585 105 ALA CA C 51.637 0.30 1 1185 1585 105 ALA CB C 19.823 0.30 1 1186 1585 105 ALA N N 122.454 0.30 1 1187 1586 106 VAL H H 7.421 0.03 1 1188 1586 106 VAL HA H 4.417 0.03 1 1189 1586 106 VAL HB H 1.986 0.03 1 1190 1586 106 VAL HG1 H 0.668 0.03 2 1191 1586 106 VAL HG2 H 0.190 0.03 2 1192 1586 106 VAL C C 174.849 0.30 1 1193 1586 106 VAL CA C 62.730 0.30 1 1194 1586 106 VAL CB C 32.060 0.30 1 1195 1586 106 VAL CG1 C 22.392 0.30 2 1196 1586 106 VAL CG2 C 21.052 0.30 2 1197 1586 106 VAL N N 118.911 0.30 1 1198 1587 107 ILE H H 8.991 0.03 1 1199 1587 107 ILE HA H 4.866 0.03 1 1200 1587 107 ILE HB H 1.741 0.03 1 1201 1587 107 ILE HG12 H 0.847 0.03 2 1202 1587 107 ILE HG13 H 0.690 0.03 2 1203 1587 107 ILE HG2 H 0.575 0.03 1 1204 1587 107 ILE HD1 H -0.037 0.03 1 1205 1587 107 ILE C C 176.392 0.30 1 1206 1587 107 ILE CA C 58.590 0.30 1 1207 1587 107 ILE CB C 41.760 0.30 1 1208 1587 107 ILE CG1 C 25.166 0.30 1 1209 1587 107 ILE CG2 C 18.279 0.30 1 1210 1587 107 ILE CD1 C 14.876 0.30 1 1211 1587 107 ILE N N 124.528 0.30 1 1212 1588 108 LEU H H 8.271 0.03 1 1213 1588 108 LEU HA H 5.342 0.03 1 1214 1588 108 LEU HB2 H 1.523 0.03 2 1215 1588 108 LEU HB3 H 1.338 0.03 2 1216 1588 108 LEU HG H 1.458 0.03 1 1217 1588 108 LEU HD1 H 0.674 0.03 2 1218 1588 108 LEU HD2 H 0.444 0.03 2 1219 1588 108 LEU C C 176.591 0.30 1 1220 1588 108 LEU CA C 52.829 0.30 1 1221 1588 108 LEU CB C 44.258 0.30 1 1222 1588 108 LEU CG C 27.206 0.30 1 1223 1588 108 LEU CD1 C 25.983 0.30 2 1224 1588 108 LEU CD2 C 27.216 0.30 2 1225 1588 108 LEU N N 115.842 0.30 1 1226 1589 109 SER H H 8.877 0.03 1 1227 1589 109 SER HA H 3.714 0.03 1 1228 1589 109 SER HB2 H 4.055 0.03 2 1229 1589 109 SER HB3 H 4.055 0.03 2 1230 1589 109 SER C C 175.302 0.30 1 1231 1589 109 SER CA C 57.080 0.30 1 1232 1589 109 SER CB C 64.800 0.30 1 1233 1589 109 SER N N 118.505 0.30 1 1234 1590 110 LEU H H 7.892 0.03 1 1235 1590 110 LEU HA H 4.194 0.03 1 1236 1590 110 LEU HB2 H 1.755 0.03 2 1237 1590 110 LEU HB3 H 1.755 0.03 2 1238 1590 110 LEU HG H 1.623 0.03 1 1239 1590 110 LEU HD1 H 1.036 0.03 2 1240 1590 110 LEU HD2 H 0.896 0.03 2 1241 1590 110 LEU C C 179.026 0.30 1 1242 1590 110 LEU CA C 59.234 0.30 1 1243 1590 110 LEU CB C 41.648 0.30 1 1244 1590 110 LEU CG C 26.783 0.30 1 1245 1590 110 LEU CD1 C 24.118 0.30 2 1246 1590 110 LEU CD2 C 25.640 0.30 2 1247 1590 110 LEU N N 122.676 0.30 1 1248 1591 111 GLU H H 8.363 0.03 1 1249 1591 111 GLU HA H 4.025 0.03 1 1250 1591 111 GLU HB2 H 1.890 0.03 2 1251 1591 111 GLU HB3 H 1.997 0.03 2 1252 1591 111 GLU HG2 H 2.407 0.03 2 1253 1591 111 GLU HG3 H 2.407 0.03 2 1254 1591 111 GLU C C 179.692 0.30 1 1255 1591 111 GLU CA C 59.604 0.30 1 1256 1591 111 GLU CB C 29.562 0.30 1 1257 1591 111 GLU CG C 36.660 0.30 1 1258 1591 111 GLU N N 116.055 0.30 1 1259 1592 112 GLN H H 7.500 0.03 1 1260 1592 112 GLN HA H 3.909 0.03 1 1261 1592 112 GLN HB2 H 1.890 0.03 2 1262 1592 112 GLN HB3 H 1.724 0.03 2 1263 1592 112 GLN HG2 H 2.402 0.03 2 1264 1592 112 GLN HG3 H 2.316 0.03 2 1265 1592 112 GLN HE21 H 8.339 0.03 2 1266 1592 112 GLN HE22 H 5.430 0.03 2 1267 1592 112 GLN C C 179.890 0.30 1 1268 1592 112 GLN CA C 57.906 0.30 1 1269 1592 112 GLN CB C 27.991 0.30 1 1270 1592 112 GLN CG C 34.102 0.30 1 1271 1592 112 GLN N N 118.484 0.30 1 1272 1592 112 GLN NE2 N 109.292 0.30 1 1273 1593 113 GLY H H 9.092 0.03 1 1274 1593 113 GLY HA2 H 2.560 0.03 2 1275 1593 113 GLY HA3 H 3.174 0.03 2 1276 1593 113 GLY C C 176.279 0.30 1 1277 1593 113 GLY CA C 46.069 0.30 1 1278 1593 113 GLY N N 107.152 0.30 1 1279 1594 114 ASN H H 8.545 0.03 1 1280 1594 114 ASN HA H 4.537 0.03 1 1281 1594 114 ASN HB2 H 3.031 0.03 2 1282 1594 114 ASN HB3 H 2.887 0.03 2 1283 1594 114 ASN HD21 H 6.726 0.03 2 1284 1594 114 ASN HD22 H 7.672 0.03 2 1285 1594 114 ASN C C 178.757 0.30 1 1286 1594 114 ASN CA C 55.504 0.30 1 1287 1594 114 ASN CB C 37.509 0.30 1 1288 1594 114 ASN N N 120.540 0.30 1 1289 1594 114 ASN ND2 N 110.458 0.30 1 1290 1595 115 ARG H H 7.196 0.03 1 1291 1595 115 ARG HA H 4.245 0.03 1 1292 1595 115 ARG HB2 H 2.011 0.03 2 1293 1595 115 ARG HB3 H 2.011 0.03 2 1294 1595 115 ARG HG2 H 1.983 0.03 2 1295 1595 115 ARG HG3 H 1.778 0.03 2 1296 1595 115 ARG HD2 H 3.254 0.03 2 1297 1595 115 ARG HD3 H 3.254 0.03 2 1298 1595 115 ARG HE H 7.529 0.03 1 1299 1595 115 ARG C C 177.129 0.30 1 1300 1595 115 ARG CA C 58.681 0.30 1 1301 1595 115 ARG CB C 30.083 0.30 1 1302 1595 115 ARG CG C 27.482 0.30 1 1303 1595 115 ARG CD C 43.524 0.30 1 1304 1595 115 ARG N N 117.172 0.30 1 1305 1595 115 ARG NE N 84.012 0.30 1 1306 1596 116 LEU H H 7.252 0.03 1 1307 1596 116 LEU HA H 4.712 0.03 1 1308 1596 116 LEU HB2 H 1.752 0.03 2 1309 1596 116 LEU HB3 H 1.752 0.03 2 1310 1596 116 LEU HG H 1.780 0.03 1 1311 1596 116 LEU HD1 H 0.855 0.03 2 1312 1596 116 LEU HD2 H 0.749 0.03 2 1313 1596 116 LEU C C 177.398 0.30 1 1314 1596 116 LEU CA C 54.963 0.30 1 1315 1596 116 LEU CB C 43.758 0.30 1 1316 1596 116 LEU CG C 27.398 0.30 1 1317 1596 116 LEU CD1 C 22.797 0.30 2 1318 1596 116 LEU CD2 C 25.951 0.30 2 1319 1596 116 LEU N N 117.326 0.30 1 1320 1597 117 ARG H H 7.285 0.03 1 1321 1597 117 ARG HA H 3.586 0.03 1 1322 1597 117 ARG HB2 H 1.984 0.03 2 1323 1597 117 ARG HB3 H 1.984 0.03 2 1324 1597 117 ARG HG2 H 1.729 0.03 2 1325 1597 117 ARG HG3 H 1.729 0.03 2 1326 1597 117 ARG HD2 H 3.346 0.03 2 1327 1597 117 ARG HD3 H 3.346 0.03 2 1328 1597 117 ARG C C 178.488 0.30 1 1329 1597 117 ARG CA C 60.213 0.30 1 1330 1597 117 ARG CB C 30.649 0.30 1 1331 1597 117 ARG CG C 27.772 0.30 1 1332 1597 117 ARG CD C 43.561 0.30 1 1333 1597 117 ARG N N 120.706 0.30 1 1334 1598 118 GLU H H 8.753 0.03 1 1335 1598 118 GLU HA H 3.937 0.03 1 1336 1598 118 GLU HB2 H 2.084 0.03 2 1337 1598 118 GLU HB3 H 2.084 0.03 2 1338 1598 118 GLU HG2 H 2.332 0.03 2 1339 1598 118 GLU HG3 H 2.225 0.03 2 1340 1598 118 GLU C C 177.908 0.30 1 1341 1598 118 GLU CA C 59.883 0.30 1 1342 1598 118 GLU CB C 29.105 0.30 1 1343 1598 118 GLU CG C 36.627 0.30 1 1344 1598 118 GLU N N 120.126 0.30 1 1345 1599 119 GLN H H 7.971 0.03 1 1346 1599 119 GLN HA H 4.111 0.03 1 1347 1599 119 GLN HB2 H 1.350 0.03 2 1348 1599 119 GLN HB3 H 1.753 0.03 2 1349 1599 119 GLN HG2 H 1.932 0.03 2 1350 1599 119 GLN HG3 H 1.553 0.03 2 1351 1599 119 GLN HE21 H 6.711 0.03 2 1352 1599 119 GLN HE22 H 7.349 0.03 2 1353 1599 119 GLN C C 177.469 0.30 1 1354 1599 119 GLN CA C 57.585 0.30 1 1355 1599 119 GLN CB C 30.028 0.30 1 1356 1599 119 GLN CG C 33.521 0.30 1 1357 1599 119 GLN N N 115.442 0.30 1 1358 1599 119 GLN NE2 N 111.301 0.30 1 1359 1600 120 TYR H H 8.084 0.03 1 1360 1600 120 TYR HA H 4.855 0.03 1 1361 1600 120 TYR HB2 H 2.600 0.03 2 1362 1600 120 TYR HB3 H 3.158 0.03 2 1363 1600 120 TYR HD1 H 7.275 0.03 3 1364 1600 120 TYR HD2 H 7.275 0.03 3 1365 1600 120 TYR HE1 H 6.843 0.03 3 1366 1600 120 TYR HE2 H 6.843 0.03 3 1367 1600 120 TYR C C 175.883 0.30 1 1368 1600 120 TYR CA C 58.232 0.30 1 1369 1600 120 TYR CB C 39.890 0.30 1 1370 1600 120 TYR CD1 C 133.797 0.30 3 1371 1600 120 TYR CD2 C 133.797 0.30 3 1372 1600 120 TYR CE1 C 118.000 0.30 3 1373 1600 120 TYR CE2 C 118.000 0.30 3 1374 1600 120 TYR N N 112.782 0.30 1 1375 1601 121 GLY H H 8.497 0.03 1 1376 1601 121 GLY HA2 H 4.632 0.03 2 1377 1601 121 GLY HA3 H 3.997 0.03 2 1378 1601 121 GLY C C 174.594 0.30 1 1379 1601 121 GLY CA C 45.987 0.30 1 1380 1601 121 GLY N N 110.366 0.30 1 1381 1602 122 LEU H H 8.160 0.03 1 1382 1602 122 LEU HA H 4.208 0.03 1 1383 1602 122 LEU HB2 H 1.728 0.03 2 1384 1602 122 LEU HB3 H 1.383 0.03 2 1385 1602 122 LEU HG H 1.203 0.03 1 1386 1602 122 LEU HD1 H 0.271 0.03 2 1387 1602 122 LEU HD2 H 0.124 0.03 2 1388 1602 122 LEU C C 176.661 0.30 1 1389 1602 122 LEU CA C 56.206 0.30 1 1390 1602 122 LEU CB C 41.811 0.30 1 1391 1602 122 LEU CG C 27.395 0.30 1 1392 1602 122 LEU CD1 C 24.025 0.30 2 1393 1602 122 LEU CD2 C 25.166 0.30 2 1394 1602 122 LEU N N 124.571 0.30 1 1395 1603 123 GLY H H 7.386 0.03 1 1396 1603 123 GLY HA2 H 3.782 0.03 2 1397 1603 123 GLY HA3 H 3.571 0.03 2 1398 1603 123 GLY C C 178.267 0.30 1 1399 1603 123 GLY CA C 45.911 0.30 1 1400 1603 123 GLY N N 113.911 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' '2D 1H-13C HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D (H)CCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY' '2D (HB)CB(CGCD)HD' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2 _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 14 1 GLY H H 8.509 0.03 1 2 14 1 GLY HA2 H 3.757 0.03 2 3 14 1 GLY HA3 H 3.757 0.03 2 4 14 1 GLY C C 173.849 0.30 1 5 14 1 GLY CA C 43.259 0.30 1 6 14 1 GLY N N 110.470 0.30 1 7 15 2 ALA H H 8.173 0.03 1 8 15 2 ALA HA H 4.283 0.03 1 9 15 2 ALA HB H 1.340 0.03 1 10 15 2 ALA C C 177.564 0.30 1 11 15 2 ALA CA C 52.435 0.30 1 12 15 2 ALA CB C 19.448 0.30 1 13 15 2 ALA N N 123.762 0.30 1 14 16 3 LYS H H 8.375 0.03 1 15 16 3 LYS HA H 4.243 0.03 1 16 16 3 LYS HB2 H 1.776 0.03 2 17 16 3 LYS HB3 H 1.682 0.03 2 18 16 3 LYS HG2 H 1.430 0.03 2 19 16 3 LYS HG3 H 1.309 0.03 2 20 16 3 LYS HD2 H 1.628 0.03 2 21 16 3 LYS HD3 H 1.628 0.03 2 22 16 3 LYS HE2 H 2.922 0.03 2 23 16 3 LYS CA C 56.132 0.30 1 24 16 3 LYS CB C 32.911 0.30 1 25 16 3 LYS CG C 24.896 0.30 1 26 16 3 LYS CD C 28.976 0.30 1 27 16 3 LYS CE C 41.814 0.30 1 28 16 3 LYS N N 120.402 0.30 1 29 17 4 ARG HA H 4.355 0.03 1 30 17 4 ARG HB2 H 1.720 0.03 2 31 17 4 ARG HB3 H 1.720 0.03 2 32 17 4 ARG HG2 H 1.525 0.03 2 33 17 4 ARG HG3 H 1.560 0.03 2 34 17 4 ARG HD2 H 3.054 0.03 2 35 17 4 ARG HD3 H 3.054 0.03 2 36 17 4 ARG HE H 7.905 0.03 1 37 17 4 ARG CA C 54.816 0.30 1 38 17 4 ARG CB C 30.865 0.30 1 39 17 4 ARG CG C 26.885 0.30 1 40 17 4 ARG CD C 43.108 0.30 1 41 17 4 ARG NE N 83.547 0.30 1 42 18 5 HIS HA H 4.628 0.03 1 43 18 5 HIS HB2 H 3.059 0.03 2 44 18 5 HIS HB3 H 3.059 0.03 2 45 18 5 HIS HD2 H 6.965 0.03 1 46 18 5 HIS HE1 H 7.862 0.03 1 47 18 5 HIS C C 175.686 0.30 1 48 18 5 HIS CA C 56.486 0.30 1 49 18 5 HIS CB C 30.872 0.30 1 50 18 5 HIS CD2 C 119.801 0.30 1 51 18 5 HIS CE1 C 138.078 0.30 1 52 19 6 ARG H H 8.339 0.03 1 53 19 6 ARG HA H 4.372 0.03 1 54 19 6 ARG HB2 H 1.720 0.03 2 55 19 6 ARG HB3 H 1.720 0.03 2 56 19 6 ARG HG2 H 1.525 0.03 2 57 19 6 ARG HG3 H 1.560 0.03 2 58 19 6 ARG HD2 H 3.054 0.03 2 59 19 6 ARG HD3 H 3.054 0.03 2 60 19 6 ARG HE H 7.905 0.03 1 61 19 6 ARG CA C 55.254 0.30 1 62 19 6 ARG CB C 30.865 0.30 1 63 19 6 ARG CG C 26.885 0.30 1 64 19 6 ARG CD C 43.105 0.30 1 65 19 6 ARG N N 126.306 0.30 1 66 19 6 ARG NE N 83.547 0.30 1 67 20 7 MLY CA C 56.071 0.30 1 68 20 7 MLY CB C 35.199 0.30 1 69 20 7 MLY CE C 58.806 0.30 1 70 20 7 MLY CH1 C 45.478 0.30 2 71 20 7 MLY CH2 C 45.478 0.30 2 72 20 7 MLY HA H 4.565 0.03 1 73 20 7 MLY HB2 H 3.025 0.03 2 74 20 7 MLY HB3 H 2.929 0.03 2 75 20 7 MLY HE2 H 3.422 0.03 2 76 20 7 MLY HE3 H 3.422 0.03 2 77 20 7 MLY HH11 H 2.944 0.03 2 78 20 7 MLY HH21 H 2.944 0.03 2 79 21 8 VAL HA H 3.704 0.03 1 80 21 8 VAL HB H 2.032 0.03 1 81 21 8 VAL HG1 H 0.862 0.03 2 82 21 8 VAL HG2 H 0.863 0.03 2 83 21 8 VAL C C 175.685 0.30 1 84 21 8 VAL CA C 61.036 0.30 1 85 21 8 VAL CB C 32.574 0.30 1 86 21 8 VAL CG1 C 21.201 0.30 2 87 21 8 VAL CG2 C 20.441 0.30 2 88 22 9 LEU H H 8.362 0.03 1 89 22 9 LEU HA H 4.136 0.03 1 90 22 9 LEU HB2 H 1.572 0.03 2 91 22 9 LEU HB3 H 1.572 0.03 2 92 22 9 LEU HG H 1.561 0.03 1 93 22 9 LEU HD1 H 0.637 0.03 2 94 22 9 LEU HD2 H 0.736 0.03 2 95 22 9 LEU C C 176.903 0.30 1 96 22 9 LEU CA C 57.008 0.30 1 97 22 9 LEU CB C 42.191 0.30 1 98 22 9 LEU CG C 27.024 0.30 1 99 22 9 LEU CD1 C 23.579 0.30 2 100 22 9 LEU CD2 C 24.923 0.30 2 101 22 9 LEU N N 126.556 0.30 1 102 23 10 ARG H H 8.260 0.03 1 103 23 10 ARG HA H 4.303 0.03 1 104 23 10 ARG HB2 H 1.688 0.03 2 105 23 10 ARG HB3 H 1.688 0.03 2 106 23 10 ARG HG2 H 1.495 0.03 2 107 23 10 ARG HG3 H 1.490 0.03 2 108 23 10 ARG HD2 H 3.115 0.03 2 109 23 10 ARG HD3 H 3.115 0.03 2 110 23 10 ARG HE H 7.905 0.03 1 111 23 10 ARG C C 175.644 0.30 1 112 23 10 ARG CA C 56.031 0.30 1 113 23 10 ARG CB C 30.927 0.30 1 114 23 10 ARG CG C 26.885 0.30 1 115 23 10 ARG CD C 43.166 0.30 1 116 23 10 ARG N N 121.488 0.30 1 117 23 10 ARG NE N 83.547 0.30 1 118 24 11 ASP H H 8.322 0.03 1 119 24 11 ASP HA H 4.536 0.03 1 120 24 11 ASP HB2 H 2.640 0.03 2 121 24 11 ASP HB3 H 2.580 0.03 2 122 24 11 ASP C C 175.809 0.30 1 123 24 11 ASP CA C 54.264 0.30 1 124 24 11 ASP CB C 41.204 0.30 1 125 24 11 ASP N N 120.920 0.30 1 126 25 12 ASN H H 8.388 0.03 1 127 25 12 ASN HA H 4.668 0.03 1 128 25 12 ASN HB2 H 2.791 0.03 2 129 25 12 ASN HB3 H 2.699 0.03 2 130 25 12 ASN HD21 H 6.876 0.03 2 131 25 12 ASN HD22 H 7.586 0.03 2 132 25 12 ASN C C 174.871 0.30 1 133 25 12 ASN CA C 53.239 0.30 1 134 25 12 ASN CB C 38.734 0.30 1 135 25 12 ASN N N 118.430 0.30 1 136 25 12 ASN ND2 N 112.903 0.30 1 137 26 13 ILE H H 8.067 0.03 1 138 26 13 ILE HA H 4.129 0.03 1 139 26 13 ILE HB H 1.855 0.03 1 140 26 13 ILE HG12 H 1.107 0.03 2 141 26 13 ILE HG13 H 1.401 0.03 2 142 26 13 ILE HG2 H 0.853 0.03 1 143 26 13 ILE HD1 H 0.786 0.03 1 144 26 13 ILE C C 175.438 0.30 1 145 26 13 ILE CA C 61.159 0.30 1 146 26 13 ILE CB C 38.543 0.30 1 147 26 13 ILE CG1 C 27.162 0.30 1 148 26 13 ILE CG2 C 17.491 0.30 1 149 26 13 ILE CD1 C 12.917 0.30 1 150 26 13 ILE N N 121.126 0.30 1 151 27 14 GLN H H 8.008 0.03 1 152 27 14 GLN HA H 4.136 0.03 1 153 27 14 GLN HB2 H 2.066 0.03 2 154 27 14 GLN HB3 H 1.891 0.03 2 155 27 14 GLN HG2 H 2.257 0.03 2 156 27 14 GLN HG3 H 2.257 0.03 2 157 27 14 GLN HE21 H 6.801 0.03 2 158 27 14 GLN HE22 H 7.523 0.03 2 159 27 14 GLN C C 180.494 0.30 1 160 27 14 GLN CA C 57.252 0.30 1 161 27 14 GLN CB C 30.448 0.30 1 162 27 14 GLN CG C 34.190 0.30 1 163 27 14 GLN N N 129.202 0.30 1 164 27 14 GLN NE2 N 112.520 0.30 1 stop_ save_