data_6114 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment of the C-terminal BRCT domain from human BRCA1 ; _BMRB_accession_number 6114 _BMRB_flat_file_name bmr6114.str _Entry_type original _Submission_date 2004-02-25 _Accession_date 2004-02-25 _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 Gaiser Olaf J. . 2 Oschkinat Hartmut . . 3 Heinemann Udo . . 4 Ball Linda J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 608 "13C chemical shifts" 470 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-02-28 original author . stop_ _Original_release_date 2005-02-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N resonance assignment of the C-terminal BRCT domain from human BRCA1' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15557806 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gaiser Olaf J. . 2 Oschkinat Hartmut . . 3 Heinemann Udo . . 4 Ball Linda J. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 30 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 221 _Page_last 222 _Year 2004 _Details . loop_ _Keyword 'BRCT domain' BRCA1 'breast cancer' NMR 'resonance assignments' stop_ save_ ################################## # Molecular system description # ################################## save_system_BRCT-c _Saveframe_category molecular_system _Mol_system_name 'BRCTc domain' _Abbreviation_common BRCT-c _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BRCTc $BRCTc stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'DNA damage signalling' 'activation of transcription' 'cell cycle regulation' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BRCTc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'C-terminal BRCT domain from human BRCA1' _Abbreviation_common BRCTc _Molecular_mass 12500 _Mol_thiol_state 'all free' _Details 'Molecular Mass of 15N labelled BRCTc' ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; GSQDRKIFRGLEICCYGPFT NMPTDQLEWMVQLCGASVVK ELSSFTLGTGVHPIVVVQPD AWTEDNGFHAIGQMCEAPVV TREWVLDSVALYQCQELDTY LIPQIPHSHY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 1 SER 3 2 GLN 4 3 ASP 5 4 ARG 6 5 LYS 7 6 ILE 8 7 PHE 9 8 ARG 10 9 GLY 11 10 LEU 12 11 GLU 13 12 ILE 14 13 CYS 15 14 CYS 16 15 TYR 17 16 GLY 18 17 PRO 19 18 PHE 20 19 THR 21 20 ASN 22 21 MET 23 22 PRO 24 23 THR 25 24 ASP 26 25 GLN 27 26 LEU 28 27 GLU 29 28 TRP 30 29 MET 31 30 VAL 32 31 GLN 33 32 LEU 34 33 CYS 35 34 GLY 36 35 ALA 37 36 SER 38 37 VAL 39 38 VAL 40 39 LYS 41 40 GLU 42 41 LEU 43 42 SER 44 43 SER 45 44 PHE 46 45 THR 47 46 LEU 48 47 GLY 49 48 THR 50 49 GLY 51 50 VAL 52 51 HIS 53 52 PRO 54 53 ILE 55 54 VAL 56 55 VAL 57 56 VAL 58 57 GLN 59 58 PRO 60 59 ASP 61 60 ALA 62 61 TRP 63 62 THR 64 63 GLU 65 64 ASP 66 65 ASN 67 66 GLY 68 67 PHE 69 68 HIS 70 69 ALA 71 70 ILE 72 71 GLY 73 72 GLN 74 73 MET 75 74 CYS 76 75 GLU 77 76 ALA 78 77 PRO 79 78 VAL 80 79 VAL 81 80 THR 82 81 ARG 83 82 GLU 84 83 TRP 85 84 VAL 86 85 LEU 87 86 ASP 88 87 SER 89 88 VAL 90 89 ALA 91 90 LEU 92 91 TYR 93 92 GLN 94 93 CYS 95 94 GLN 96 95 GLU 97 96 LEU 98 97 ASP 99 98 THR 100 99 TYR 101 100 LEU 102 101 ILE 103 102 PRO 104 103 GLN 105 104 ILE 106 105 PRO 107 106 HIS 108 107 SER 109 108 HIS 110 109 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1JNX "Crystal Structure Of The Brct Repeat Region From The Breast Cancer Associated Protein, Brca1" 95.45 214 100.00 100.00 2.26e-71 PDB 1N5O "Structural Consequences Of A Cancer-Causing Brca1-Brct Missense Mutation" 95.45 214 99.05 99.05 2.01e-70 PDB 1OQA "Solution Structure Of The Brct-C Domain From Human Brca1" 99.09 110 100.00 100.00 9.17e-75 PDB 1T15 "Crystal Structure Of The Brca1 Brct Domains In Complex With The Phosphorylated Interacting Region From Bach1 Helicase" 95.45 214 100.00 100.00 2.26e-71 PDB 1T29 "Crystal Structure Of The Brca1 Brct Repeats Bound To A Phosphorylated Bach1 Peptide" 95.45 214 100.00 100.00 2.26e-71 PDB 1T2U "Structural Basis Of Phosphopeptide Recognition By The Brct Domain Of Brca1: Structure Of Brca1 Missense Variant V1809f" 95.45 214 99.05 99.05 1.17e-70 PDB 1T2V "Structural Basis Of Phospho-Peptide Recognition By The Brct Domain Of Brca1, Structure With Phosphopeptide" 95.45 214 100.00 100.00 2.26e-71 PDB 1Y98 "Structure Of The Brct Repeats Of Brca1 Bound To A Ctip Phosphopeptide." 95.45 214 100.00 100.00 2.26e-71 PDB 2ING "X-Ray Structure Of The Brca1 Brct Mutant M1775k" 95.45 213 99.05 99.05 4.00e-70 PDB 3COJ "Crystal Structure Of The Brct Domains Of Human Brca1 In Complex With A Phosphorylated Peptide From Human Acetyl-Coa Carboxylase" 95.45 235 100.00 100.00 3.17e-71 PDB 3K0H "The Crystal Structure Of Brca1 Brct In Complex With A Minimal Recognition Tetrapeptide With An Amidated C-terminus" 95.45 215 100.00 100.00 2.16e-71 PDB 3K0K "Crystal Structure Of Brca1 Brct In Complex With A Minimal Recognition Tetrapeptide With A Free Carboxy C-Terminus" 95.45 215 100.00 100.00 2.16e-71 PDB 3K15 "Crystal Structure Of Brca1 Brct D1840t In Complex With A Minimal Recognition Tetrapeptide With An Amidated C-Terminus" 95.45 215 99.05 99.05 2.27e-70 PDB 3K16 "Crystal Structure Of Brca1 Brct D1840t In Complex With A Minimal Recognition Tetrapeptide With A Free Carboxy C-Terminus" 95.45 215 99.05 99.05 2.27e-70 PDB 3PXA "Impact Of Brca1 Brct Domain Missense Substitutions On Phospho-Peptide Recognition: G1656d" 95.45 214 100.00 100.00 2.39e-71 PDB 3PXB "Impact Of Brca1 Brct Domain Missense Substitutions On Phospho-Peptide Recognition: T1700a" 95.45 214 100.00 100.00 2.21e-71 PDB 3PXC "Impact Of Brca1 Brct Domain Missense Substitutions On Phospho-Peptide Recognition: R1699q" 95.45 214 100.00 100.00 2.41e-71 PDB 3PXD "Impact Of Brca1 Brct Domain Missense Substitutions On Phospho-Peptide Recognition: R1835p" 95.45 214 99.05 99.05 8.09e-70 PDB 3PXE "Impact Of Brca1 Brct Domain Missense Substitutions On Phospho-Peptide Recognition: E1836k" 95.45 214 99.05 100.00 7.81e-71 PDB 4IFI "Structure Of Human Brca1 Brct In Complex With Baat Peptide" 95.45 214 100.00 100.00 2.26e-71 PDB 4IGK "Structure Of Human Brca1 Brct In Complex With Atrip Peptide" 95.45 214 100.00 100.00 2.26e-71 PDB 4JLU "Crystal Structure Of Brca1 Brct With Doubly Phosphorylated Abraxas" 95.45 211 100.00 100.00 3.08e-71 DBJ BAG10985 "breast cancer type 1 susceptibility protein [synthetic construct]" 99.09 1863 100.00 100.00 6.72e-73 DBJ BAG57181 "unnamed protein product [Homo sapiens]" 99.09 712 100.00 100.00 7.09e-73 GB AAA73985 "breast and ovarian cancer susceptibility [Homo sapiens]" 99.09 1863 100.00 100.00 6.72e-73 GB AAB08105 "breast and ovarian cancer susceptibility protein, partial [Homo sapiens]" 99.09 233 100.00 100.00 2.54e-75 GB AAB61673 "breast and ovarian cancer susceptibility protein splice variant [Homo sapiens]" 99.09 1792 100.00 100.00 4.29e-73 GB AAC00049 "Brca1-delta11b [Homo sapiens]" 99.09 759 100.00 100.00 3.15e-72 GB AAC37594 "BRCA1 [Homo sapiens]" 99.09 1863 100.00 100.00 6.72e-73 REF NP_001038958 "breast cancer type 1 susceptibility protein homolog [Pan troglodytes]" 99.09 1863 100.00 100.00 9.92e-73 REF NP_001108421 "breast cancer type 1 susceptibility protein homolog [Macaca mulatta]" 99.09 1863 98.17 98.17 2.60e-71 REF NP_001288295 "breast cancer 1, early onset [Macaca fascicularis]" 99.09 1863 98.17 98.17 2.04e-71 REF NP_001288687 "breast cancer 1, early onset [Pan paniscus]" 99.09 1860 97.25 97.25 8.30e-69 REF NP_001289032 "breast cancer 1, early onset [Papio anubis]" 99.09 1863 98.17 98.17 2.60e-71 SP P38398 "RecName: Full=Breast cancer type 1 susceptibility protein; AltName: Full=RING finger protein 53 [Homo sapiens]" 99.09 1863 100.00 100.00 6.72e-73 SP Q6J6I8 "RecName: Full=Breast cancer type 1 susceptibility protein homolog [Gorilla gorilla gorilla]" 99.09 1863 99.08 100.00 3.28e-72 SP Q6J6I9 "RecName: Full=Breast cancer type 1 susceptibility protein homolog [Macaca mulatta]" 99.09 1863 98.17 98.17 2.60e-71 SP Q6J6J0 "RecName: Full=Breast cancer type 1 susceptibility protein homolog [Pongo pygmaeus]" 99.09 1863 99.08 100.00 2.95e-72 SP Q9GKK8 "RecName: Full=Breast cancer type 1 susceptibility protein homolog [Pan troglodytes]" 99.09 1863 100.00 100.00 9.92e-73 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $BRCTc Human 9606 Eukaryota Metazoa Homo sapiens brca1 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 $BRCTc 'recombinant technology' 'E. coli' Escherichia coli BL21 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_BRCTc_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BRCTc 1.3 mM [U-15N] stop_ save_ save_BRCTc_13C_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BRCTc 0.7 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_XWIN-NMR _Saveframe_category software _Name XWIN-NMR _Version 1.3 loop_ _Task acquisition 'processing of spectra' stop_ _Details 'Bruker BioSpin GmbH, Rheinstetten, Germany.' save_ save_AZARA _Saveframe_category software _Name AZARA _Version 2.1 loop_ _Task processing 'viewing of spectra' stop_ _Details 'W. Boucher (unpublished).' save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Task assignment 'creation of NOE restraints lists' stop_ _Details 'P. Kraulis (1989) J Magn Res 24, 617-633.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_Spectrometers_were_in_standard_configuration,_with_triple_resonance_probes_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'Spectrometers were in standard configuration, with triple resonance probes' _Sample_label . save_ save_equipped_with_self-shielded_gradient_coils._2 _Saveframe_category NMR_applied_experiment _Experiment_name 'equipped with self-shielded gradient coils.' _Sample_label . save_ ####################### # Sample conditions # ####################### save_condition_Set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.1 pH temperature 296 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_chemShifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $BRCTc_15N $BRCTc_13C_15N stop_ _Sample_conditions_label $condition_Set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name BRCTc _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 1 2 SER CA C 58.0 0.05 1 2 1 2 SER HA H 4.28 0.01 1 3 1 2 SER CB C 63.8 0.05 1 4 1 2 SER HB2 H 3.64 0.01 1 5 1 2 SER HB3 H 3.64 0.01 1 6 1 2 SER C C 173.8 0.05 1 7 2 3 GLN N N 119.5 0.05 1 8 2 3 GLN H H 8.16 0.01 1 9 2 3 GLN CA C 56.3 0.05 1 10 2 3 GLN HA H 4.13 0.01 1 11 2 3 GLN CB C 29.1 0.05 1 12 2 3 GLN HB2 H 1.91 0.01 2 13 2 3 GLN HB3 H 2.00 0.01 2 14 2 3 GLN CG C 33.7 0.05 1 15 2 3 GLN HG2 H 2.25 0.01 1 16 2 3 GLN HG3 H 2.25 0.01 1 17 2 3 GLN C C 175.9 0.05 1 18 3 4 ASP N N 120.6 0.05 1 19 3 4 ASP H H 8.26 0.01 1 20 3 4 ASP CA C 54.8 0.05 1 21 3 4 ASP HA H 4.46 0.01 1 22 3 4 ASP CB C 41.0 0.05 1 23 3 4 ASP HB2 H 2.56 0.01 2 24 3 4 ASP HB3 H 2.63 0.01 2 25 3 4 ASP C C 176.4 0.05 1 26 4 5 ARG N N 120.4 0.05 1 27 4 5 ARG H H 8.09 0.01 1 28 4 5 ARG CA C 56.3 0.05 1 29 4 5 ARG HA H 4.16 0.01 1 30 4 5 ARG CB C 30.4 0.05 1 31 4 5 ARG HB2 H 1.66 0.01 2 32 4 5 ARG HB3 H 1.79 0.01 2 33 4 5 ARG CG C 27.3 0.05 1 34 4 5 ARG HG2 H 1.38 0.01 2 35 4 5 ARG HG3 H 1.51 0.01 2 36 4 5 ARG CD C 43.2 0.05 1 37 4 5 ARG HD2 H 2.94 0.01 1 38 4 5 ARG HD3 H 2.94 0.01 1 39 4 5 ARG C C 176.8 0.05 1 40 5 6 LYS N N 122.7 0.05 1 41 5 6 LYS H H 8.24 0.01 1 42 5 6 LYS CA C 54.5 0.05 1 43 5 6 LYS HA H 4.20 0.01 1 44 5 6 LYS CB C 31.0 0.05 1 45 5 6 LYS HB2 H 1.51 0.01 2 46 5 6 LYS HB3 H 1.86 0.01 2 47 5 6 LYS CG C 24.5 0.05 1 48 5 6 LYS HG2 H 1.21 0.01 2 49 5 6 LYS HG3 H 1.42 0.01 2 50 5 6 LYS CD C 28.9 0.05 1 51 5 6 LYS HD2 H 1.41 0.01 2 52 5 6 LYS HD3 H 1.53 0.01 2 53 5 6 LYS CE C 42.1 0.05 1 54 5 6 LYS HE2 H 2.91 0.01 1 55 5 6 LYS HE3 H 2.91 0.01 1 56 5 6 LYS C C 178.3 0.05 1 57 6 7 ILE N N 115.8 0.05 1 58 6 7 ILE H H 7.52 0.01 1 59 6 7 ILE CA C 64.4 0.05 1 60 6 7 ILE HA H 3.85 0.01 1 61 6 7 ILE CB C 38.4 0.05 1 62 6 7 ILE HB H 1.42 0.01 1 63 6 7 ILE HG2 H 0.47 0.01 1 64 6 7 ILE CG2 C 17.5 0.05 1 65 6 7 ILE CG1 C 25.2 0.05 1 66 6 7 ILE HG12 H 0.03 0.01 2 67 6 7 ILE HG13 H 0.40 0.01 2 68 6 7 ILE HD1 H -0.08 0.01 1 69 6 7 ILE CD1 C 15.4 0.05 1 70 6 7 ILE C C 176.8 0.05 1 71 7 8 PHE N N 117.1 0.05 1 72 7 8 PHE H H 8.38 0.01 1 73 7 8 PHE CA C 53.2 0.05 1 74 7 8 PHE HA H 5.16 0.01 1 75 7 8 PHE CB C 39.5 0.05 1 76 7 8 PHE HB2 H 2.48 0.01 2 77 7 8 PHE HB3 H 3.65 0.01 2 78 7 8 PHE HD1 H 7.09 0.01 1 79 7 8 PHE HD2 H 7.09 0.01 1 80 7 8 PHE HE1 H 6.59 0.01 1 81 7 8 PHE HE2 H 6.59 0.01 1 82 7 8 PHE CD1 C 130.1 0.05 1 83 7 8 PHE CE1 C 130.9 0.05 1 84 7 8 PHE CZ C 128.7 0.05 1 85 7 8 PHE HZ H 6.49 0.01 1 86 7 8 PHE CE2 C 130.9 0.05 1 87 7 8 PHE CD2 C 130.1 0.05 1 88 7 8 PHE C C 174.0 0.05 1 89 8 9 ARG N N 118.8 0.05 1 90 8 9 ARG H H 7.22 0.01 1 91 8 9 ARG CA C 58.0 0.05 1 92 8 9 ARG HA H 4.06 0.01 1 93 8 9 ARG CB C 29.9 0.05 1 94 8 9 ARG HB2 H 1.80 0.01 2 95 8 9 ARG HB3 H 1.89 0.01 2 96 8 9 ARG CG C 26.8 0.05 1 97 8 9 ARG HG2 H 1.68 0.01 1 98 8 9 ARG HG3 H 1.68 0.01 1 99 8 9 ARG CD C 43.6 0.05 1 100 8 9 ARG HD2 H 3.22 0.01 1 101 8 9 ARG HD3 H 3.22 0.01 1 102 8 9 ARG C C 177.6 0.05 1 103 9 10 GLY N N 113.8 0.05 1 104 9 10 GLY H H 8.93 0.01 1 105 9 10 GLY CA C 45.3 0.05 1 106 9 10 GLY HA2 H 3.73 0.01 2 107 9 10 GLY HA3 H 4.28 0.01 2 108 9 10 GLY C C 173.1 0.05 1 109 10 11 LEU N N 118.7 0.05 1 110 10 11 LEU H H 7.90 0.01 1 111 10 11 LEU CA C 53.5 0.05 1 112 10 11 LEU HA H 5.35 0.01 1 113 10 11 LEU CB C 43.4 0.05 1 114 10 11 LEU HB2 H 1.23 0.01 2 115 10 11 LEU HB3 H 1.97 0.01 2 116 10 11 LEU CG C 26.6 0.05 1 117 10 11 LEU HG H 1.59 0.01 1 118 10 11 LEU HD1 H 0.85 0.01 2 119 10 11 LEU HD2 H 1.08 0.01 2 120 10 11 LEU CD1 C 23.0 0.05 1 121 10 11 LEU CD2 C 26.3 0.05 1 122 10 11 LEU C C 177.1 0.05 1 123 11 12 GLU N N 124.8 0.05 1 124 11 12 GLU H H 8.49 0.01 1 125 11 12 GLU CA C 54.4 0.05 1 126 11 12 GLU HA H 5.11 0.01 1 127 11 12 GLU CB C 33.2 0.05 1 128 11 12 GLU HB2 H 1.77 0.01 2 129 11 12 GLU HB3 H 1.95 0.01 2 130 11 12 GLU CG C 37.4 0.05 1 131 11 12 GLU HG2 H 2.10 0.01 1 132 11 12 GLU HG3 H 2.10 0.01 1 133 11 12 GLU C C 174.4 0.05 1 134 12 13 ILE N N 122.4 0.05 1 135 12 13 ILE H H 8.65 0.01 1 136 12 13 ILE CA C 59.7 0.05 1 137 12 13 ILE HA H 5.26 0.01 1 138 12 13 ILE CB C 42.1 0.05 1 139 12 13 ILE HB H 1.37 0.01 1 140 12 13 ILE HG2 H 0.75 0.01 1 141 12 13 ILE CG2 C 18.0 0.05 1 142 12 13 ILE CG1 C 28.1 0.05 1 143 12 13 ILE HG12 H 0.88 0.01 2 144 12 13 ILE HG13 H 1.35 0.01 2 145 12 13 ILE HD1 H 0.39 0.01 1 146 12 13 ILE CD1 C 13.4 0.05 1 147 12 13 ILE C C 174.7 0.05 1 148 13 14 CYS N N 127.4 0.05 1 149 13 14 CYS H H 8.75 0.01 1 150 13 14 CYS CA C 56.8 0.05 1 151 13 14 CYS HA H 5.12 0.01 1 152 13 14 CYS CB C 30.6 0.05 1 153 13 14 CYS HB2 H 2.30 0.01 2 154 13 14 CYS HB3 H 2.49 0.01 2 155 13 14 CYS C C 174.7 0.05 1 156 14 15 CYS N N 130.4 0.05 1 157 14 15 CYS H H 9.89 0.01 1 158 14 15 CYS CA C 59.1 0.05 1 159 14 15 CYS HA H 5.01 0.01 1 160 14 15 CYS CB C 26.0 0.05 1 161 14 15 CYS HB2 H 2.31 0.01 2 162 14 15 CYS HB3 H 2.99 0.01 2 163 14 15 CYS C C 173.5 0.05 1 164 15 16 TYR N N 130.4 0.05 1 165 15 16 TYR H H 9.31 0.01 1 166 15 16 TYR CA C 58.6 0.05 1 167 15 16 TYR HA H 4.71 0.01 1 168 15 16 TYR CB C 43.1 0.05 1 169 15 16 TYR HB2 H 2.81 0.01 2 170 15 16 TYR HB3 H 3.08 0.01 2 171 15 16 TYR HD1 H 7.12 0.01 1 172 15 16 TYR HD2 H 7.12 0.01 1 173 15 16 TYR HE1 H 6.96 0.01 1 174 15 16 TYR HE2 H 6.96 0.01 1 175 15 16 TYR CD1 C 132.8 0.05 1 176 15 16 TYR CE1 C 118.2 0.05 1 177 15 16 TYR CE2 C 118.2 0.05 1 178 15 16 TYR CD2 C 132.8 0.05 1 179 15 16 TYR C C 174.0 0.05 1 180 16 17 GLY N N 114.1 0.05 1 181 16 17 GLY H H 7.95 0.01 1 182 16 17 GLY CA C 43.7 0.05 1 183 16 17 GLY HA2 H 2.98 0.01 2 184 16 17 GLY HA3 H 3.74 0.01 2 185 17 18 PRO CD C 47.8 0.05 1 186 17 18 PRO CA C 62.3 0.05 1 187 17 18 PRO HA H 4.23 0.01 1 188 17 18 PRO CB C 32.3 0.05 1 189 17 18 PRO HB2 H 1.38 0.01 2 190 17 18 PRO HB3 H 1.78 0.01 2 191 17 18 PRO CG C 26.9 0.05 1 192 17 18 PRO HG2 H 1.04 0.01 2 193 17 18 PRO HG3 H 1.14 0.01 2 194 17 18 PRO HD2 H 2.27 0.01 2 195 17 18 PRO HD3 H 1.89 0.01 2 196 17 18 PRO C C 174.8 0.05 1 197 18 19 PHE N N 115.7 0.05 1 198 18 19 PHE H H 7.77 0.01 1 199 18 19 PHE CA C 57.1 0.05 1 200 18 19 PHE HA H 4.92 0.01 1 201 18 19 PHE CB C 43.6 0.05 1 202 18 19 PHE HB2 H 2.74 0.01 2 203 18 19 PHE HB3 H 3.13 0.01 2 204 18 19 PHE HD1 H 7.42 0.01 1 205 18 19 PHE HD2 H 7.42 0.01 1 206 18 19 PHE HE1 H 6.77 0.01 1 207 18 19 PHE HE2 H 6.77 0.01 1 208 18 19 PHE CD1 C 133.6 0.05 1 209 18 19 PHE CE1 C 130.4 0.05 1 210 18 19 PHE CZ C 128.8 0.05 1 211 18 19 PHE HZ H 7.29 0.01 1 212 18 19 PHE CE2 C 130.4 0.05 1 213 18 19 PHE CD2 C 133.6 0.05 1 214 18 19 PHE C C 176.9 0.05 1 215 19 20 THR N N 112.7 0.05 1 216 19 20 THR H H 9.51 0.01 1 217 19 20 THR CA C 60.1 0.05 1 218 19 20 THR HA H 4.57 0.01 1 219 19 20 THR CB C 70.5 0.05 1 220 19 20 THR HB H 4.23 0.01 1 221 19 20 THR HG2 H 1.06 0.01 1 222 19 20 THR CG2 C 21.7 0.05 1 223 19 20 THR C C 175.8 0.05 1 224 20 21 ASN N N 117.0 0.05 1 225 20 21 ASN H H 8.94 0.01 1 226 20 21 ASN CA C 56.9 0.05 1 227 20 21 ASN HA H 4.22 0.01 1 228 20 21 ASN CB C 37.9 0.05 1 229 20 21 ASN HB2 H 2.89 0.01 2 230 20 21 ASN HB3 H 2.98 0.01 2 231 20 21 ASN ND2 N 113.5 0.05 1 232 20 21 ASN HD21 H 7.64 0.01 2 233 20 21 ASN HD22 H 6.98 0.01 2 234 20 21 ASN C C 174.8 0.05 1 235 21 22 MET N N 120.9 0.05 1 236 21 22 MET H H 8.01 0.01 1 237 21 22 MET CA C 51.5 0.05 1 238 21 22 MET HA H 5.14 0.01 1 239 21 22 MET CB C 33.2 0.05 1 240 21 22 MET HB2 H 2.15 0.01 1 241 21 22 MET HB3 H 2.15 0.01 1 242 22 23 PRO CD C 50.3 0.05 1 243 22 23 PRO HD2 H 3.59 0.01 2 244 22 23 PRO HD3 H 3.96 0.01 2 245 23 24 THR N N 112.2 0.05 1 246 23 24 THR H H 8.53 0.01 1 247 23 24 THR CA C 67.1 0.05 1 248 23 24 THR HA H 3.26 0.01 1 249 23 24 THR CB C 68.8 0.05 1 250 23 24 THR HB H 3.95 0.01 1 251 23 24 THR HG2 H 1.07 0.01 1 252 23 24 THR CG2 C 22.7 0.05 1 253 23 24 THR C C 175.5 0.05 1 254 24 25 ASP N N 116.4 0.05 1 255 24 25 ASP H H 8.53 0.01 1 256 24 25 ASP CA C 56.5 0.05 1 257 24 25 ASP HA H 4.34 0.01 1 258 24 25 ASP CB C 39.5 0.05 1 259 24 25 ASP HB2 H 2.50 0.01 2 260 24 25 ASP HB3 H 2.60 0.01 2 261 24 25 ASP C C 178.4 0.05 1 262 25 26 GLN N N 120.4 0.05 1 263 25 26 GLN H H 7.29 0.01 1 264 25 26 GLN CA C 58.2 0.05 1 265 25 26 GLN HA H 4.16 0.01 1 266 25 26 GLN CB C 28.5 0.05 1 267 25 26 GLN HB2 H 1.93 0.01 2 268 25 26 GLN HB3 H 2.07 0.01 2 269 25 26 GLN CG C 33.7 0.05 1 270 25 26 GLN HG2 H 2.28 0.01 2 271 25 26 GLN HG3 H 2.36 0.01 2 272 25 26 GLN NE2 N 111.0 0.05 1 273 25 26 GLN HE21 H 7.44 0.01 2 274 25 26 GLN HE22 H 6.70 0.01 2 275 25 26 GLN C C 178.2 0.05 1 276 26 27 LEU N N 122.9 0.05 1 277 26 27 LEU H H 7.41 0.01 1 278 26 27 LEU CA C 58.1 0.05 1 279 26 27 LEU HA H 4.02 0.01 1 280 26 27 LEU CB C 41.9 0.05 1 281 26 27 LEU HB2 H 1.39 0.01 2 282 26 27 LEU HB3 H 1.50 0.01 2 283 26 27 LEU CG C 27.1 0.05 1 284 26 27 LEU HG H 1.48 0.01 1 285 26 27 LEU HD1 H 0.62 0.01 2 286 26 27 LEU HD2 H 0.49 0.01 2 287 26 27 LEU CD1 C 25.1 0.05 1 288 26 27 LEU CD2 C 25.6 0.05 1 289 26 27 LEU C C 178.5 0.05 1 290 27 28 GLU N N 117.0 0.05 1 291 27 28 GLU H H 8.60 0.01 1 292 27 28 GLU CA C 59.3 0.05 1 293 27 28 GLU HA H 3.72 0.01 1 294 27 28 GLU CB C 29.7 0.05 1 295 27 28 GLU HB2 H 1.78 0.01 2 296 27 28 GLU HB3 H 2.12 0.01 2 297 27 28 GLU CG C 37.9 0.05 1 298 27 28 GLU HG2 H 2.50 0.01 2 299 27 28 GLU HG3 H 2.08 0.01 2 300 27 28 GLU C C 178.8 0.05 1 301 28 29 TRP N N 119.9 0.05 1 302 28 29 TRP NE1 N 129.2 0.05 1 303 28 29 TRP H H 7.90 0.01 1 304 28 29 TRP CA C 60.5 0.05 1 305 28 29 TRP HA H 4.36 0.01 1 306 28 29 TRP CB C 28.8 0.05 1 307 28 29 TRP HB2 H 3.40 0.01 1 308 28 29 TRP HB3 H 3.40 0.01 1 309 28 29 TRP CE3 C 120.8 0.05 1 310 28 29 TRP HD1 H 7.19 0.01 1 311 28 29 TRP HE3 H 7.59 0.01 1 312 28 29 TRP CZ3 C 121.7 0.05 1 313 28 29 TRP CZ2 C 114.7 0.05 1 314 28 29 TRP HE1 H 10.11 0.01 1 315 28 29 TRP HZ3 H 7.00 0.01 1 316 28 29 TRP CH2 C 124.4 0.05 1 317 28 29 TRP HZ2 H 7.40 0.01 1 318 28 29 TRP HH2 H 7.10 0.01 1 319 28 29 TRP C C 177.7 0.05 1 320 29 30 MET N N 117.7 0.05 1 321 29 30 MET H H 8.00 0.01 1 322 29 30 MET CA C 59.5 0.05 1 323 29 30 MET HA H 3.68 0.01 1 324 29 30 MET CB C 33.8 0.05 1 325 29 30 MET HB2 H 2.07 0.01 2 326 29 30 MET HB3 H 2.28 0.01 2 327 29 30 MET CG C 31.7 0.05 1 328 29 30 MET HG2 H 2.33 0.01 2 329 29 30 MET HG3 H 2.63 0.01 2 330 29 30 MET HE H 1.94 0.01 1 331 29 30 MET CE C 16.9 0.05 1 332 29 30 MET C C 178.8 0.05 1 333 30 31 VAL N N 111.2 0.05 1 334 30 31 VAL H H 8.12 0.01 1 335 30 31 VAL CA C 65.3 0.05 1 336 30 31 VAL HA H 3.95 0.01 1 337 30 31 VAL CB C 30.2 0.05 1 338 30 31 VAL HB H 1.96 0.01 1 339 30 31 VAL HG1 H 0.87 0.01 2 340 30 31 VAL HG2 H 0.75 0.01 2 341 30 31 VAL CG1 C 20.0 0.05 1 342 30 31 VAL CG2 C 23.1 0.05 1 343 30 31 VAL C C 178.6 0.05 1 344 31 32 GLN N N 123.5 0.05 1 345 31 32 GLN H H 8.03 0.01 1 346 31 32 GLN CA C 58.8 0.05 1 347 31 32 GLN HA H 4.45 0.01 1 348 31 32 GLN CB C 29.2 0.05 1 349 31 32 GLN HB2 H 2.04 0.01 2 350 31 32 GLN HB3 H 2.11 0.01 2 351 31 32 GLN CG C 35.1 0.05 1 352 31 32 GLN HG2 H 2.24 0.01 2 353 31 32 GLN HG3 H 2.52 0.01 2 354 31 32 GLN NE2 N 110.7 0.05 1 355 31 32 GLN HE21 H 6.99 0.01 2 356 31 32 GLN HE22 H 6.86 0.01 2 357 31 32 GLN C C 180.9 0.05 1 358 32 33 LEU N N 124.6 0.05 1 359 32 33 LEU H H 8.33 0.01 1 360 32 33 LEU CA C 57.7 0.05 1 361 32 33 LEU HA H 3.83 0.01 1 362 32 33 LEU CB C 41.6 0.05 1 363 32 33 LEU HB2 H 1.33 0.01 2 364 32 33 LEU HB3 H 1.44 0.01 2 365 32 33 LEU CG C 26.6 0.05 1 366 32 33 LEU HG H 1.24 0.01 1 367 32 33 LEU HD1 H 0.59 0.01 2 368 32 33 LEU HD2 H 0.56 0.01 2 369 32 33 LEU CD1 C 24.0 0.05 1 370 32 33 LEU CD2 C 24.0 0.05 1 371 32 33 LEU C C 179.0 0.05 1 372 33 34 CYS N N 112.3 0.05 1 373 33 34 CYS H H 6.95 0.01 1 374 33 34 CYS CA C 59.7 0.05 1 375 33 34 CYS HA H 4.40 0.01 1 376 33 34 CYS CB C 29.0 0.05 1 377 33 34 CYS HB2 H 2.73 0.01 2 378 33 34 CYS HB3 H 2.65 0.01 2 379 33 34 CYS C C 174.1 0.05 1 380 34 35 GLY N N 106.8 0.05 1 381 34 35 GLY H H 7.82 0.01 1 382 34 35 GLY CA C 45.5 0.05 1 383 34 35 GLY HA2 H 3.73 0.01 2 384 34 35 GLY HA3 H 4.03 0.01 2 385 34 35 GLY C C 173.6 0.05 1 386 35 36 ALA N N 122.3 0.05 1 387 35 36 ALA H H 8.07 0.01 1 388 35 36 ALA CA C 51.7 0.05 1 389 35 36 ALA HA H 4.61 0.01 1 390 35 36 ALA HB H 1.16 0.01 1 391 35 36 ALA CB C 20.4 0.05 1 392 35 36 ALA C C 177.8 0.05 1 393 36 37 SER N N 114.6 0.05 1 394 36 37 SER H H 8.10 0.01 1 395 36 37 SER CA C 57.2 0.05 1 396 36 37 SER HA H 4.79 0.01 1 397 36 37 SER CB C 64.2 0.05 1 398 36 37 SER HB2 H 3.81 0.01 2 399 36 37 SER HB3 H 3.90 0.01 2 400 36 37 SER C C 173.6 0.05 1 401 37 38 VAL N N 124.2 0.05 1 402 37 38 VAL H H 8.58 0.01 1 403 37 38 VAL CA C 61.8 0.05 1 404 37 38 VAL HA H 4.76 0.01 1 405 37 38 VAL CB C 33.6 0.05 1 406 37 38 VAL HB H 1.85 0.01 1 407 37 38 VAL HG1 H 0.81 0.01 2 408 37 38 VAL HG2 H 0.75 0.01 2 409 37 38 VAL CG1 C 21.7 0.05 1 410 37 38 VAL CG2 C 21.7 0.05 1 411 37 38 VAL C C 176.1 0.05 1 412 38 39 VAL N N 124.7 0.05 1 413 38 39 VAL H H 8.36 0.01 1 414 38 39 VAL CA C 59.8 0.05 1 415 38 39 VAL HA H 4.32 0.01 1 416 38 39 VAL CB C 34.6 0.05 1 417 38 39 VAL HB H 1.45 0.01 1 418 38 39 VAL HG1 H 0.34 0.01 2 419 38 39 VAL HG2 H 0.33 0.01 2 420 38 39 VAL CG1 C 21.4 0.05 1 421 38 39 VAL CG2 C 20.4 0.05 1 422 38 39 VAL C C 176.0 0.05 1 423 39 40 LYS N N 122.4 0.05 1 424 39 40 LYS H H 8.79 0.01 1 425 39 40 LYS CA C 56.6 0.05 1 426 39 40 LYS HA H 4.35 0.01 1 427 39 40 LYS CB C 32.9 0.05 1 428 39 40 LYS HB2 H 1.73 0.01 2 429 39 40 LYS HB3 H 1.88 0.01 2 430 39 40 LYS CG C 24.7 0.05 1 431 39 40 LYS HG2 H 1.38 0.01 2 432 39 40 LYS HG3 H 1.43 0.01 2 433 39 40 LYS CD C 28.0 0.05 1 434 39 40 LYS HD2 H 1.56 0.01 2 435 39 40 LYS HD3 H 1.62 0.01 2 436 39 40 LYS HE2 H 2.90 0.01 1 437 39 40 LYS HE3 H 2.90 0.01 1 438 39 40 LYS C C 176.4 0.05 1 439 40 41 GLU N N 115.1 0.05 1 440 40 41 GLU H H 7.02 0.01 1 441 40 41 GLU CA C 54.3 0.05 1 442 40 41 GLU HA H 4.60 0.01 1 443 40 41 GLU CB C 32.3 0.05 1 444 40 41 GLU HB2 H 2.10 0.01 2 445 40 41 GLU HB3 H 1.84 0.01 2 446 40 41 GLU CG C 35.5 0.05 1 447 40 41 GLU HG2 H 2.11 0.01 1 448 40 41 GLU HG3 H 2.11 0.01 1 449 40 41 GLU C C 176.1 0.05 1 450 41 42 LEU N N 120.7 0.05 1 451 41 42 LEU H H 8.63 0.01 1 452 41 42 LEU CA C 56.9 0.05 1 453 41 42 LEU HA H 3.60 0.01 1 454 41 42 LEU CB C 41.1 0.05 1 455 41 42 LEU HB2 H 1.35 0.01 2 456 41 42 LEU HB3 H 1.69 0.01 2 457 41 42 LEU CG C 26.7 0.05 1 458 41 42 LEU HD1 H 0.42 0.01 2 459 41 42 LEU HD2 H 0.57 0.01 2 460 41 42 LEU CD1 C 26.5 0.05 1 461 41 42 LEU CD2 C 23.7 0.05 1 462 41 42 LEU C C 177.7 0.05 1 463 42 43 SER N N 107.6 0.05 1 464 42 43 SER H H 7.66 0.01 1 465 42 43 SER CA C 58.4 0.05 1 466 42 43 SER HA H 4.35 0.01 1 467 42 43 SER CB C 63.0 0.05 1 468 42 43 SER HB2 H 3.81 0.01 2 469 42 43 SER HB3 H 4.09 0.01 2 470 42 43 SER C C 176.0 0.05 1 471 43 44 SER N N 116.4 0.05 1 472 43 44 SER H H 7.59 0.01 1 473 43 44 SER CA C 58.5 0.05 1 474 43 44 SER HA H 4.56 0.01 1 475 43 44 SER CB C 63.8 0.05 1 476 43 44 SER HB2 H 3.75 0.01 2 477 43 44 SER HB3 H 4.00 0.01 2 478 43 44 SER C C 174.0 0.05 1 479 44 45 PHE N N 119.6 0.05 1 480 44 45 PHE H H 6.87 0.01 1 481 44 45 PHE CA C 59.2 0.05 1 482 44 45 PHE HA H 4.53 0.01 1 483 44 45 PHE CB C 38.9 0.05 1 484 44 45 PHE HB2 H 2.68 0.01 2 485 44 45 PHE HB3 H 3.14 0.01 2 486 44 45 PHE HD1 H 7.51 0.01 1 487 44 45 PHE HD2 H 7.51 0.01 1 488 44 45 PHE HE1 H 7.00 0.01 1 489 44 45 PHE HE2 H 7.00 0.01 1 490 44 45 PHE CD1 C 132.4 0.05 1 491 44 45 PHE CE1 C 130.7 0.05 1 492 44 45 PHE CZ C 129.6 0.05 1 493 44 45 PHE HZ H 6.88 0.01 1 494 44 45 PHE CE2 C 130.7 0.05 1 495 44 45 PHE CD2 C 132.4 0.05 1 496 44 45 PHE C C 177.1 0.05 1 497 45 46 THR N N 122.1 0.05 1 498 45 46 THR H H 10.58 0.01 1 499 45 46 THR CA C 63.5 0.05 1 500 45 46 THR HA H 4.04 0.01 1 501 45 46 THR CB C 68.7 0.05 1 502 45 46 THR HB H 4.02 0.01 1 503 45 46 THR HG2 H 1.18 0.01 1 504 45 46 THR CG2 C 21.9 0.05 1 505 45 46 THR C C 175.0 0.05 1 506 46 47 LEU N N 125.1 0.05 1 507 46 47 LEU H H 8.63 0.01 1 508 46 47 LEU CA C 54.5 0.05 1 509 46 47 LEU HA H 4.39 0.01 1 510 46 47 LEU CB C 41.8 0.05 1 511 46 47 LEU HB2 H 1.47 0.01 2 512 46 47 LEU HB3 H 1.70 0.01 2 513 46 47 LEU CG C 26.9 0.05 1 514 46 47 LEU HG H 1.54 0.01 1 515 46 47 LEU HD1 H 0.87 0.01 2 516 46 47 LEU HD2 H 0.75 0.01 2 517 46 47 LEU CD1 C 25.3 0.05 1 518 46 47 LEU CD2 C 25.3 0.05 1 519 46 47 LEU C C 177.7 0.05 1 520 47 48 GLY N N 108.2 0.05 1 521 47 48 GLY H H 8.25 0.01 1 522 47 48 GLY CA C 45.4 0.05 1 523 47 48 GLY HA2 H 3.90 0.01 2 524 47 48 GLY HA3 H 3.99 0.01 2 525 47 48 GLY C C 174.6 0.05 1 526 48 49 THR N N 112.1 0.05 1 527 48 49 THR H H 8.29 0.01 1 528 48 49 THR CA C 62.0 0.05 1 529 48 49 THR HA H 4.32 0.01 1 530 48 49 THR CB C 69.7 0.05 1 531 48 49 THR HB H 4.24 0.01 1 532 48 49 THR HG2 H 1.11 0.01 1 533 48 49 THR CG2 C 21.6 0.05 1 534 48 49 THR C C 175.6 0.05 1 535 49 50 GLY N N 111.2 0.05 1 536 49 50 GLY H H 8.67 0.01 1 537 49 50 GLY CA C 45.4 0.05 1 538 49 50 GLY HA2 H 3.74 0.01 2 539 49 50 GLY HA3 H 3.94 0.01 2 540 49 50 GLY C C 173.8 0.05 1 541 50 51 VAL N N 117.1 0.05 1 542 50 51 VAL H H 7.20 0.01 1 543 50 51 VAL CA C 60.6 0.05 1 544 50 51 VAL HA H 4.37 0.01 1 545 50 51 VAL CB C 33.5 0.05 1 546 50 51 VAL HB H 1.73 0.01 1 547 50 51 VAL HG1 H 0.69 0.01 2 548 50 51 VAL HG2 H 0.66 0.01 2 549 50 51 VAL CG1 C 21.3 0.05 1 550 50 51 VAL CG2 C 20.1 0.05 1 551 50 51 VAL C C 175.2 0.05 1 552 51 52 HIS N N 123.6 0.05 1 553 51 52 HIS H H 8.27 0.01 1 554 51 52 HIS CA C 52.7 0.05 1 555 51 52 HIS HA H 5.06 0.01 1 556 51 52 HIS CB C 29.9 0.05 1 557 51 52 HIS HB2 H 2.98 0.01 2 558 51 52 HIS HB3 H 3.24 0.01 2 559 52 53 PRO CD C 50.7 0.05 1 560 52 53 PRO CA C 61.8 0.05 1 561 52 53 PRO HA H 5.10 0.01 1 562 52 53 PRO CB C 32.0 0.05 1 563 52 53 PRO HB2 H 0.09 0.01 2 564 52 53 PRO HB3 H 1.13 0.01 2 565 52 53 PRO CG C 26.3 0.05 1 566 52 53 PRO HG2 H 1.60 0.01 2 567 52 53 PRO HG3 H 1.72 0.01 2 568 52 53 PRO HD2 H 3.57 0.01 2 569 52 53 PRO HD3 H 3.73 0.01 2 570 52 53 PRO C C 176.3 0.05 1 571 53 54 ILE N N 119.6 0.05 1 572 53 54 ILE H H 8.54 0.01 1 573 53 54 ILE CA C 60.9 0.05 1 574 53 54 ILE HA H 3.96 0.01 1 575 53 54 ILE CB C 42.4 0.05 1 576 53 54 ILE HB H 1.48 0.01 1 577 53 54 ILE HG2 H 0.21 0.01 1 578 53 54 ILE CG2 C 18.1 0.05 1 579 53 54 ILE CG1 C 27.3 0.05 1 580 53 54 ILE HG12 H 0.81 0.01 2 581 53 54 ILE HG13 H 1.12 0.01 2 582 53 54 ILE HD1 H 0.22 0.01 1 583 53 54 ILE CD1 C 13.5 0.05 1 584 53 54 ILE C C 174.2 0.05 1 585 54 55 VAL N N 127.0 0.05 1 586 54 55 VAL H H 8.60 0.01 1 587 54 55 VAL CA C 61.3 0.05 1 588 54 55 VAL HA H 4.85 0.01 1 589 54 55 VAL CB C 33.0 0.05 1 590 54 55 VAL HB H 2.11 0.01 1 591 54 55 VAL HG1 H 1.01 0.01 2 592 54 55 VAL HG2 H 0.88 0.01 2 593 54 55 VAL CG1 C 22.9 0.05 1 594 54 55 VAL CG2 C 23.3 0.05 1 595 54 55 VAL C C 173.6 0.05 1 596 55 56 VAL N N 127.9 0.05 1 597 55 56 VAL H H 9.17 0.01 1 598 55 56 VAL CA C 60.7 0.05 1 599 55 56 VAL HA H 4.98 0.01 1 600 55 56 VAL CB C 34.1 0.05 1 601 55 56 VAL HB H 2.07 0.01 1 602 55 56 VAL HG1 H 1.04 0.01 2 603 55 56 VAL HG2 H 0.84 0.01 2 604 55 56 VAL CG1 C 21.6 0.05 1 605 55 56 VAL CG2 C 22.4 0.05 1 606 55 56 VAL C C 175.2 0.05 1 607 56 57 VAL N N 118.2 0.05 1 608 56 57 VAL H H 8.89 0.01 1 609 56 57 VAL CA C 58.7 0.05 1 610 56 57 VAL HA H 5.20 0.01 1 611 56 57 VAL CB C 37.2 0.05 1 612 56 57 VAL HB H 2.04 0.01 1 613 56 57 VAL HG1 H 1.17 0.01 2 614 56 57 VAL HG2 H 0.58 0.01 2 615 56 57 VAL CG1 C 22.6 0.05 1 616 56 57 VAL CG2 C 20.0 0.05 1 617 56 57 VAL C C 174.2 0.05 1 618 57 58 GLN N N 122.7 0.05 1 619 57 58 GLN H H 9.16 0.01 1 620 57 58 GLN CA C 51.6 0.05 1 621 57 58 GLN CB C 29.4 0.05 1 622 57 58 GLN NE2 N 112.5 0.05 1 623 57 58 GLN HE21 H 8.07 0.01 2 624 57 58 GLN HE22 H 7.05 0.01 2 625 58 59 PRO CD C 50.9 0.05 1 626 58 59 PRO CA C 66.2 0.05 1 627 58 59 PRO HA H 2.99 0.01 1 628 58 59 PRO CB C 32.0 0.05 1 629 58 59 PRO HB2 H 1.07 0.01 2 630 58 59 PRO HB3 H 1.48 0.01 2 631 58 59 PRO CG C 27.8 0.05 1 632 58 59 PRO HG2 H 1.93 0.01 1 633 58 59 PRO HG3 H 1.93 0.01 1 634 58 59 PRO HD2 H 3.60 0.01 2 635 58 59 PRO HD3 H 3.76 0.01 2 636 58 59 PRO C C 178.0 0.05 1 637 59 60 ASP N N 112.9 0.05 1 638 59 60 ASP H H 8.51 0.01 1 639 59 60 ASP CA C 55.1 0.05 1 640 59 60 ASP HA H 4.50 0.01 1 641 59 60 ASP CB C 39.4 0.05 1 642 59 60 ASP HB2 H 2.63 0.01 1 643 59 60 ASP HB3 H 2.63 0.01 1 644 59 60 ASP C C 176.7 0.05 1 645 60 61 ALA N N 120.5 0.05 1 646 60 61 ALA H H 8.04 0.01 1 647 60 61 ALA CA C 52.1 0.05 1 648 60 61 ALA HA H 4.22 0.01 1 649 60 61 ALA HB H 1.23 0.01 1 650 60 61 ALA CB C 19.3 0.05 1 651 60 61 ALA C C 177.4 0.05 1 652 61 62 TRP N N 121.7 0.05 1 653 61 62 TRP H H 7.84 0.01 1 654 61 62 TRP CA C 58.2 0.05 1 655 61 62 TRP HA H 4.38 0.01 1 656 61 62 TRP CB C 26.8 0.05 1 657 61 62 TRP HB2 H 3.48 0.01 2 658 61 62 TRP HB3 H 3.82 0.01 2 659 61 62 TRP CE3 C 121.0 0.05 1 660 61 62 TRP NE1 N 132.3 0.05 1 661 61 62 TRP HD1 H 7.61 0.01 1 662 61 62 TRP HE3 H 7.82 0.01 1 663 61 62 TRP CZ3 C 122.1 0.05 1 664 61 62 TRP CZ2 C 113.5 0.05 1 665 61 62 TRP HE1 H 11.13 0.01 1 666 61 62 TRP HZ3 H 7.10 0.01 1 667 61 62 TRP CH2 C 123.9 0.05 1 668 61 62 TRP HZ2 H 7.33 0.01 1 669 61 62 TRP HH2 H 7.23 0.01 1 670 61 62 TRP C C 176.8 0.05 1 671 62 63 THR N N 113.9 0.05 1 672 62 63 THR H H 8.16 0.01 1 673 62 63 THR CA C 62.7 0.05 1 674 62 63 THR HA H 4.24 0.01 1 675 62 63 THR CB C 69.3 0.05 1 676 62 63 THR HB H 4.27 0.01 1 677 62 63 THR HG2 H 1.17 0.01 1 678 62 63 THR CG2 C 21.9 0.05 1 679 62 63 THR C C 175.1 0.05 1 680 63 64 GLU N N 121.5 0.05 1 681 63 64 GLU H H 8.66 0.01 1 682 63 64 GLU CA C 56.4 0.05 1 683 63 64 GLU HA H 4.35 0.01 1 684 63 64 GLU CB C 29.9 0.05 1 685 63 64 GLU HB2 H 2.04 0.01 2 686 63 64 GLU HB3 H 2.19 0.01 2 687 63 64 GLU CG C 36.2 0.05 1 688 63 64 GLU HG2 H 2.26 0.01 1 689 63 64 GLU HG3 H 2.26 0.01 1 690 63 64 GLU C C 175.6 0.05 1 691 64 65 ASP N N 118.4 0.05 1 692 64 65 ASP H H 7.98 0.01 1 693 64 65 ASP CA C 54.4 0.05 1 694 64 65 ASP HA H 4.60 0.01 1 695 64 65 ASP CB C 41.8 0.05 1 696 64 65 ASP HB2 H 2.72 0.01 2 697 64 65 ASP HB3 H 2.89 0.01 2 698 64 65 ASP C C 175.7 0.05 1 699 65 66 ASN N N 118.2 0.05 1 700 65 66 ASN H H 8.39 0.01 1 701 65 66 ASN CA C 53.4 0.05 1 702 65 66 ASN HA H 4.43 0.01 1 703 65 66 ASN CB C 38.1 0.05 1 704 65 66 ASN HB2 H 2.61 0.01 1 705 65 66 ASN HB3 H 2.61 0.01 1 706 65 66 ASN C C 178.1 0.05 1 707 66 67 GLY N N 107.4 0.05 1 708 66 67 GLY H H 8.86 0.01 1 709 66 67 GLY CA C 47.7 0.05 1 710 66 67 GLY HA2 H 3.80 0.01 2 711 66 67 GLY HA3 H 4.10 0.01 2 712 66 67 GLY C C 175.4 0.05 1 713 67 68 PHE N N 117.0 0.05 1 714 67 68 PHE H H 5.98 0.01 1 715 67 68 PHE CA C 57.1 0.05 1 716 67 68 PHE HA H 3.73 0.01 1 717 67 68 PHE CB C 36.1 0.05 1 718 67 68 PHE HB2 H 2.66 0.01 1 719 67 68 PHE HB3 H 2.66 0.01 1 720 67 68 PHE HD1 H 7.25 0.01 1 721 67 68 PHE HD2 H 7.25 0.01 1 722 67 68 PHE HE1 H 7.07 0.01 1 723 67 68 PHE HE2 H 7.07 0.01 1 724 67 68 PHE CD1 C 130.5 0.05 1 725 67 68 PHE CE1 C 131.9 0.05 1 726 67 68 PHE CZ C 130.9 0.05 1 727 67 68 PHE HZ H 6.12 0.01 1 728 67 68 PHE CE2 C 131.9 0.05 1 729 67 68 PHE CD2 C 130.5 0.05 1 730 67 68 PHE C C 174.5 0.05 1 731 68 69 HIS N N 115.6 0.05 1 732 68 69 HIS H H 7.08 0.01 1 733 68 69 HIS CA C 56.6 0.05 1 734 68 69 HIS HA H 4.59 0.01 1 735 68 69 HIS CB C 28.9 0.05 1 736 68 69 HIS HB2 H 2.86 0.01 2 737 68 69 HIS HB3 H 3.24 0.01 2 738 68 69 HIS C C 173.7 0.05 1 739 69 70 ALA N N 121.4 0.05 1 740 69 70 ALA H H 7.48 0.01 1 741 69 70 ALA CA C 51.6 0.05 1 742 69 70 ALA HA H 4.67 0.01 1 743 69 70 ALA HB H 1.34 0.01 1 744 69 70 ALA CB C 19.5 0.05 1 745 69 70 ALA C C 177.9 0.05 1 746 70 71 ILE N N 125.5 0.05 1 747 70 71 ILE H H 7.69 0.01 1 748 70 71 ILE CA C 64.9 0.05 1 749 70 71 ILE HA H 3.54 0.01 1 750 70 71 ILE CB C 38.5 0.05 1 751 70 71 ILE HB H 1.60 0.01 1 752 70 71 ILE HG2 H 0.64 0.01 1 753 70 71 ILE CG2 C 18.1 0.05 1 754 70 71 ILE CG1 C 29.7 0.05 1 755 70 71 ILE HG12 H 1.71 0.01 2 756 70 71 ILE HG13 H 1.79 0.01 2 757 70 71 ILE HD1 H 0.97 0.01 1 758 70 71 ILE CD1 C 16.0 0.05 1 759 70 71 ILE C C 178.5 0.05 1 760 71 72 GLY N N 108.1 0.05 1 761 71 72 GLY H H 9.26 0.01 1 762 71 72 GLY CA C 46.0 0.05 1 763 71 72 GLY HA2 H 3.64 0.01 2 764 71 72 GLY HA3 H 4.37 0.01 2 765 71 72 GLY C C 174.8 0.05 1 766 72 73 GLN N N 116.8 0.05 1 767 72 73 GLN H H 7.42 0.01 1 768 72 73 GLN CA C 56.9 0.05 1 769 72 73 GLN HA H 4.04 0.01 1 770 72 73 GLN CB C 28.6 0.05 1 771 72 73 GLN HB2 H 1.99 0.01 2 772 72 73 GLN HB3 H 2.07 0.01 2 773 72 73 GLN CG C 33.9 0.05 1 774 72 73 GLN HG2 H 2.23 0.01 2 775 72 73 GLN HG3 H 2.36 0.01 2 776 72 73 GLN NE2 N 111.5 0.05 1 777 72 73 GLN HE21 H 7.29 0.01 2 778 72 73 GLN HE22 H 6.79 0.01 2 779 72 73 GLN C C 176.8 0.05 1 780 73 74 MET N N 115.6 0.05 1 781 73 74 MET H H 8.18 0.01 1 782 73 74 MET CA C 55.6 0.05 1 783 73 74 MET HA H 4.49 0.01 1 784 73 74 MET CB C 34.9 0.05 1 785 73 74 MET HB2 H 1.99 0.01 2 786 73 74 MET HB3 H 2.12 0.01 2 787 73 74 MET CG C 32.1 0.05 1 788 73 74 MET HG2 H 2.49 0.01 1 789 73 74 MET HG3 H 2.49 0.01 1 790 73 74 MET HE H 2.06 0.01 1 791 73 74 MET CE C 17.3 0.05 1 792 73 74 MET C C 175.3 0.05 1 793 74 75 CYS N N 115.6 0.05 1 794 74 75 CYS H H 7.81 0.01 1 795 74 75 CYS CA C 57.1 0.05 1 796 74 75 CYS HA H 4.67 0.01 1 797 74 75 CYS CB C 29.4 0.05 1 798 74 75 CYS HB2 H 2.76 0.01 2 799 74 75 CYS HB3 H 2.88 0.01 2 800 74 75 CYS C C 172.2 0.05 1 801 75 76 GLU N N 122.7 0.05 1 802 75 76 GLU H H 8.67 0.01 1 803 75 76 GLU CA C 55.3 0.05 1 804 75 76 GLU HA H 4.41 0.01 1 805 75 76 GLU CB C 29.3 0.05 1 806 75 76 GLU HB2 H 1.73 0.01 2 807 75 76 GLU HB3 H 2.03 0.01 2 808 75 76 GLU CG C 36.2 0.05 1 809 75 76 GLU HG2 H 2.08 0.01 1 810 75 76 GLU HG3 H 2.08 0.01 1 811 75 76 GLU C C 174.7 0.05 1 812 76 77 ALA N N 125.4 0.05 1 813 76 77 ALA H H 7.20 0.01 1 814 76 77 ALA CA C 50.4 0.05 1 815 76 77 ALA HA H 4.29 0.01 1 816 76 77 ALA HB H 0.79 0.01 1 817 76 77 ALA CB C 20.1 0.05 1 818 77 78 PRO CD C 50.1 0.05 1 819 77 78 PRO CA C 62.8 0.05 1 820 77 78 PRO HA H 4.17 0.01 1 821 77 78 PRO CB C 32.5 0.05 1 822 77 78 PRO HB2 H 1.43 0.01 2 823 77 78 PRO HB3 H 1.99 0.01 2 824 77 78 PRO CG C 27.5 0.05 1 825 77 78 PRO HG2 H 1.76 0.01 2 826 77 78 PRO HG3 H 1.86 0.01 2 827 77 78 PRO HD2 H 3.43 0.01 2 828 77 78 PRO HD3 H 3.96 0.01 2 829 77 78 PRO C C 173.5 0.05 1 830 78 79 VAL N N 121.6 0.05 1 831 78 79 VAL H H 7.74 0.01 1 832 78 79 VAL CA C 60.4 0.05 1 833 78 79 VAL HA H 4.91 0.01 1 834 78 79 VAL CB C 33.1 0.05 1 835 78 79 VAL HB H 1.99 0.01 1 836 78 79 VAL HG1 H 0.81 0.01 2 837 78 79 VAL HG2 H 0.74 0.01 2 838 78 79 VAL CG1 C 20.4 0.05 1 839 78 79 VAL CG2 C 20.6 0.05 1 840 78 79 VAL C C 175.5 0.05 1 841 79 80 VAL N N 118.3 0.05 1 842 79 80 VAL H H 9.28 0.01 1 843 79 80 VAL CA C 57.3 0.05 1 844 79 80 VAL HA H 5.42 0.01 1 845 79 80 VAL CB C 36.4 0.05 1 846 79 80 VAL HB H 2.13 0.01 1 847 79 80 VAL HG1 H 0.45 0.01 2 848 79 80 VAL HG2 H 0.56 0.01 2 849 79 80 VAL CG1 C 22.5 0.05 1 850 79 80 VAL CG2 C 19.2 0.05 1 851 79 80 VAL C C 175.4 0.05 1 852 80 81 THR N N 108.8 0.05 1 853 80 81 THR H H 7.93 0.01 1 854 80 81 THR CA C 61.1 0.05 1 855 80 81 THR HA H 5.17 0.01 1 856 80 81 THR CB C 71.0 0.05 1 857 80 81 THR HB H 4.94 0.01 1 858 80 81 THR HG2 H 1.45 0.01 1 859 80 81 THR CG2 C 23.2 0.05 1 860 80 81 THR C C 177.3 0.05 1 861 81 82 ARG N N 119.3 0.05 1 862 81 82 ARG NE N 83.2 0.05 1 863 81 82 ARG H H 7.99 0.01 1 864 81 82 ARG CA C 59.1 0.05 1 865 81 82 ARG HA H 4.02 0.01 1 866 81 82 ARG CB C 31.1 0.05 1 867 81 82 ARG HB2 H 1.77 0.01 2 868 81 82 ARG HB3 H 2.18 0.01 2 869 81 82 ARG CG C 26.6 0.05 1 870 81 82 ARG HG2 H 1.70 0.01 2 871 81 82 ARG HG3 H 1.78 0.01 2 872 81 82 ARG CD C 44.7 0.05 1 873 81 82 ARG HD2 H 3.21 0.01 2 874 81 82 ARG HD3 H 3.31 0.01 2 875 81 82 ARG HE H 7.70 0.01 1 876 81 82 ARG C C 176.9 0.05 1 877 82 83 GLU N N 119.9 0.05 1 878 82 83 GLU H H 8.91 0.01 1 879 82 83 GLU CA C 60.9 0.05 1 880 82 83 GLU HA H 3.84 0.01 1 881 82 83 GLU CB C 28.4 0.05 1 882 82 83 GLU HB2 H 2.25 0.01 2 883 82 83 GLU HB3 H 2.32 0.01 2 884 82 83 GLU CG C 39.0 0.05 1 885 82 83 GLU HG2 H 2.38 0.01 2 886 82 83 GLU HG3 H 2.70 0.01 2 887 82 83 GLU C C 175.8 0.05 1 888 83 84 TRP N N 121.1 0.05 1 889 83 84 TRP H H 7.98 0.01 1 890 83 84 TRP CA C 62.5 0.05 1 891 83 84 TRP HA H 2.55 0.01 1 892 83 84 TRP CB C 27.3 0.05 1 893 83 84 TRP HB2 H 2.56 0.01 2 894 83 84 TRP HB3 H 3.14 0.01 2 895 83 84 TRP CE3 C 120.3 0.05 1 896 83 84 TRP NE1 N 130.2 0.05 1 897 83 84 TRP HD1 H 6.66 0.01 1 898 83 84 TRP HE3 H 6.96 0.01 1 899 83 84 TRP CZ3 C 119.5 0.05 1 900 83 84 TRP CZ2 C 113.8 0.05 1 901 83 84 TRP HE1 H 9.86 0.01 1 902 83 84 TRP HZ3 H 6.04 0.01 1 903 83 84 TRP CH2 C 124.4 0.05 1 904 83 84 TRP HZ2 H 7.10 0.01 1 905 83 84 TRP HH2 H 6.26 0.01 1 906 83 84 TRP C C 179.2 0.05 1 907 84 85 VAL N N 117.6 0.05 1 908 84 85 VAL H H 7.06 0.01 1 909 84 85 VAL CA C 65.8 0.05 1 910 84 85 VAL HA H 2.77 0.01 1 911 84 85 VAL CB C 31.9 0.05 1 912 84 85 VAL HB H 2.18 0.01 1 913 84 85 VAL HG1 H 0.68 0.01 2 914 84 85 VAL HG2 H 0.93 0.01 2 915 84 85 VAL CG1 C 22.1 0.05 1 916 84 85 VAL CG2 C 23.7 0.05 1 917 84 85 VAL C C 177.1 0.05 1 918 85 86 LEU N N 116.0 0.05 1 919 85 86 LEU H H 7.37 0.01 1 920 85 86 LEU CA C 58.1 0.05 1 921 85 86 LEU HA H 3.68 0.01 1 922 85 86 LEU CB C 40.5 0.05 1 923 85 86 LEU HB2 H 1.51 0.01 2 924 85 86 LEU HB3 H 1.68 0.01 2 925 85 86 LEU CG C 25.2 0.05 1 926 85 86 LEU HD1 H 0.83 0.01 2 927 85 86 LEU HD2 H 0.71 0.01 2 928 85 86 LEU CD1 C 21.3 0.05 1 929 85 86 LEU CD2 C 21.3 0.05 1 930 85 86 LEU C C 180.0 0.05 1 931 86 87 ASP N N 120.0 0.05 1 932 86 87 ASP H H 9.20 0.01 1 933 86 87 ASP CA C 56.8 0.05 1 934 86 87 ASP HA H 4.29 0.01 1 935 86 87 ASP CB C 39.2 0.05 1 936 86 87 ASP HB2 H 2.36 0.01 2 937 86 87 ASP HB3 H 2.71 0.01 2 938 86 87 ASP C C 177.9 0.05 1 939 87 88 SER N N 114.7 0.05 1 940 87 88 SER H H 6.88 0.01 1 941 87 88 SER CA C 62.2 0.05 1 942 87 88 SER HA H 4.46 0.01 1 943 87 88 SER CB C 63.6 0.05 1 944 87 88 SER HB2 H 3.34 0.01 2 945 87 88 SER HB3 H 3.71 0.01 2 946 87 88 SER C C 175.0 0.05 1 947 88 89 VAL N N 119.3 0.05 1 948 88 89 VAL H H 7.96 0.01 1 949 88 89 VAL CA C 66.2 0.05 1 950 88 89 VAL HA H 3.12 0.01 1 951 88 89 VAL CB C 31.7 0.05 1 952 88 89 VAL HB H 1.78 0.01 1 953 88 89 VAL HG1 H 0.68 0.01 2 954 88 89 VAL HG2 H 0.84 0.01 2 955 88 89 VAL CG1 C 21.0 0.05 1 956 88 89 VAL CG2 C 23.2 0.05 1 957 88 89 VAL C C 178.9 0.05 1 958 89 90 ALA N N 121.4 0.05 1 959 89 90 ALA H H 7.81 0.01 1 960 89 90 ALA CA C 54.8 0.05 1 961 89 90 ALA HA H 3.85 0.01 1 962 89 90 ALA HB H 1.40 0.01 1 963 89 90 ALA CB C 18.4 0.05 1 964 89 90 ALA C C 179.4 0.05 1 965 90 91 LEU N N 114.6 0.05 1 966 90 91 LEU H H 7.45 0.01 1 967 90 91 LEU CA C 54.4 0.05 1 968 90 91 LEU HA H 4.17 0.01 1 969 90 91 LEU CB C 42.2 0.05 1 970 90 91 LEU HB2 H 1.48 0.01 2 971 90 91 LEU HB3 H 1.67 0.01 2 972 90 91 LEU CG C 25.5 0.05 1 973 90 91 LEU HD1 H 0.78 0.01 1 974 90 91 LEU HD2 H 0.73 0.01 1 975 90 91 LEU CD1 C 22.4 0.05 1 976 90 91 LEU CD2 C 22.4 0.05 1 977 90 91 LEU C C 176.0 0.05 1 978 91 92 TYR N N 120.0 0.05 1 979 91 92 TYR H H 7.63 0.01 1 980 91 92 TYR CA C 59.0 0.05 1 981 91 92 TYR HA H 3.68 0.01 1 982 91 92 TYR CB C 35.9 0.05 1 983 91 92 TYR HB2 H 2.90 0.01 2 984 91 92 TYR HB3 H 3.15 0.01 2 985 91 92 TYR HD1 H 6.95 0.01 1 986 91 92 TYR HD2 H 6.95 0.01 1 987 91 92 TYR HE1 H 6.70 0.01 1 988 91 92 TYR HE2 H 6.70 0.01 1 989 91 92 TYR CD1 C 132.7 0.05 1 990 91 92 TYR CE1 C 118.0 0.05 1 991 91 92 TYR CE2 C 118.0 0.05 1 992 91 92 TYR CD2 C 132.7 0.05 1 993 91 92 TYR C C 174.4 0.05 1 994 92 93 GLN N N 116.2 0.05 1 995 92 93 GLN H H 8.03 0.01 1 996 92 93 GLN CA C 55.1 0.05 1 997 92 93 GLN HA H 4.19 0.01 1 998 92 93 GLN CB C 31.8 0.05 1 999 92 93 GLN HB2 H 1.51 0.01 2 1000 92 93 GLN HB3 H 1.86 0.01 2 1001 92 93 GLN CG C 33.2 0.05 1 1002 92 93 GLN HG2 H 2.04 0.01 2 1003 92 93 GLN HG3 H 2.15 0.01 2 1004 92 93 GLN C C 174.2 0.05 1 1005 93 94 CYS N N 127.5 0.05 1 1006 93 94 CYS H H 9.26 0.01 1 1007 93 94 CYS CA C 61.0 0.05 1 1008 93 94 CYS HA H 3.82 0.01 1 1009 93 94 CYS CB C 26.0 0.05 1 1010 93 94 CYS HB2 H 3.11 0.01 2 1011 93 94 CYS HB3 H 2.95 0.01 2 1012 93 94 CYS C C 174.9 0.05 1 1013 94 95 GLN N N 129.5 0.05 1 1014 94 95 GLN H H 8.40 0.01 1 1015 94 95 GLN CA C 54.8 0.05 1 1016 94 95 GLN HA H 4.36 0.01 1 1017 94 95 GLN CB C 31.0 0.05 1 1018 94 95 GLN HB2 H 1.90 0.01 2 1019 94 95 GLN HB3 H 2.64 0.01 2 1020 94 95 GLN CG C 34.1 0.05 1 1021 94 95 GLN HG2 H 2.31 0.01 2 1022 94 95 GLN HG3 H 2.44 0.01 2 1023 94 95 GLN NE2 N 117.6 0.05 1 1024 94 95 GLN HE21 H 7.48 0.01 2 1025 94 95 GLN HE22 H 7.19 0.01 2 1026 94 95 GLN C C 177.7 0.05 1 1027 95 96 GLU N N 122.8 0.05 1 1028 95 96 GLU H H 9.04 0.01 1 1029 95 96 GLU CA C 57.1 0.05 1 1030 95 96 GLU HA H 4.31 0.01 1 1031 95 96 GLU CB C 29.4 0.05 1 1032 95 96 GLU HB2 H 2.24 0.01 2 1033 95 96 GLU HB3 H 2.00 0.01 2 1034 95 96 GLU CG C 36.6 0.05 1 1035 95 96 GLU HG2 H 2.40 0.01 2 1036 95 96 GLU HG3 H 2.50 0.01 2 1037 95 96 GLU C C 178.4 0.05 1 1038 96 97 LEU N N 120.8 0.05 1 1039 96 97 LEU H H 8.78 0.01 1 1040 96 97 LEU CA C 58.0 0.05 1 1041 96 97 LEU HA H 3.88 0.01 1 1042 96 97 LEU CB C 41.0 0.05 1 1043 96 97 LEU HB2 H 1.10 0.01 2 1044 96 97 LEU HB3 H 1.60 0.01 2 1045 96 97 LEU CG C 26.8 0.05 1 1046 96 97 LEU HG H 1.47 0.01 1 1047 96 97 LEU HD1 H -0.13 0.01 2 1048 96 97 LEU HD2 H 0.55 0.01 2 1049 96 97 LEU CD1 C 20.9 0.05 1 1050 96 97 LEU CD2 C 25.4 0.05 1 1051 96 97 LEU C C 179.4 0.05 1 1052 97 98 ASP N N 112.1 0.05 1 1053 97 98 ASP H H 8.27 0.01 1 1054 97 98 ASP CA C 58.9 0.05 1 1055 97 98 ASP HA H 4.04 0.01 1 1056 97 98 ASP CB C 41.5 0.05 1 1057 97 98 ASP HB2 H 2.59 0.01 1 1058 97 98 ASP HB3 H 2.59 0.01 1 1059 97 98 ASP C C 177.9 0.05 1 1060 98 99 THR N N 109.1 0.05 1 1061 98 99 THR H H 8.46 0.01 1 1062 98 99 THR CA C 64.1 0.05 1 1063 98 99 THR HA H 4.03 0.01 1 1064 98 99 THR CB C 68.9 0.05 1 1065 98 99 THR HB H 3.96 0.01 1 1066 98 99 THR HG2 H 0.98 0.01 1 1067 98 99 THR CG2 C 21.3 0.05 1 1068 98 99 THR C C 174.4 0.05 1 1069 99 100 TYR N N 119.6 0.05 1 1070 99 100 TYR H H 8.32 0.01 1 1071 99 100 TYR CA C 57.4 0.05 1 1072 99 100 TYR HA H 4.62 0.01 1 1073 99 100 TYR CB C 40.2 0.05 1 1074 99 100 TYR HB2 H 3.70 0.01 2 1075 99 100 TYR HB3 H 2.77 0.01 2 1076 99 100 TYR HD1 H 7.30 0.01 1 1077 99 100 TYR HD2 H 7.30 0.01 1 1078 99 100 TYR HE1 H 6.82 0.01 1 1079 99 100 TYR HE2 H 6.82 0.01 1 1080 99 100 TYR CD1 C 134.5 0.05 1 1081 99 100 TYR CE1 C 117.9 0.05 1 1082 99 100 TYR CE2 C 117.9 0.05 1 1083 99 100 TYR CD2 C 134.5 0.05 1 1084 99 100 TYR C C 174.9 0.05 1 1085 100 101 LEU N N 118.8 0.05 1 1086 100 101 LEU H H 6.86 0.01 1 1087 100 101 LEU CA C 55.6 0.05 1 1088 100 101 LEU HA H 4.55 0.01 1 1089 100 101 LEU CB C 43.9 0.05 1 1090 100 101 LEU HB2 H 1.34 0.01 2 1091 100 101 LEU HB3 H 1.63 0.01 2 1092 100 101 LEU CG C 25.9 0.05 1 1093 100 101 LEU HD1 H 0.85 0.01 2 1094 100 101 LEU HD2 H 0.75 0.01 2 1095 100 101 LEU CD1 C 25.3 0.05 1 1096 100 101 LEU CD2 C 17.0 0.05 1 1097 100 101 LEU C C 178.1 0.05 1 1098 101 102 ILE N N 124.5 0.05 1 1099 101 102 ILE H H 8.87 0.01 1 1100 101 102 ILE CA C 57.1 0.05 1 1101 101 102 ILE HA H 4.57 0.01 1 1102 101 102 ILE CB C 38.4 0.05 1 1103 102 103 PRO CD C 51.8 0.05 1 1104 102 103 PRO CA C 63.5 0.05 1 1105 102 103 PRO HA H 4.36 0.01 1 1106 102 103 PRO CB C 32.2 0.05 1 1107 102 103 PRO HB2 H 1.88 0.01 2 1108 102 103 PRO HB3 H 2.29 0.01 2 1109 102 103 PRO CG C 27.6 0.05 1 1110 102 103 PRO HG2 H 1.98 0.01 2 1111 102 103 PRO HG3 H 2.10 0.01 2 1112 102 103 PRO HD2 H 3.82 0.01 2 1113 102 103 PRO HD3 H 4.00 0.01 2 1114 102 103 PRO C C 176.4 0.05 1 1115 103 104 GLN N N 122.3 0.05 1 1116 103 104 GLN H H 8.74 0.01 1 1117 103 104 GLN CA C 53.1 0.05 1 1118 103 104 GLN HA H 4.77 0.01 1 1119 103 104 GLN CB C 31.0 0.05 1 1120 103 104 GLN HB2 H 1.84 0.01 2 1121 103 104 GLN HB3 H 2.15 0.01 2 1122 103 104 GLN CG C 33.9 0.05 1 1123 103 104 GLN HG2 H 2.50 0.01 1 1124 103 104 GLN HG3 H 2.50 0.01 1 1125 103 104 GLN C C 176.5 0.05 1 1126 104 105 ILE N N 123.1 0.05 1 1127 104 105 ILE H H 8.30 0.01 1 1128 104 105 ILE CA C 58.9 0.05 1 1129 104 105 ILE HA H 4.30 0.01 1 1130 104 105 ILE CB C 38.9 0.05 1 1131 104 105 ILE HB H 1.67 0.01 1 1132 104 105 ILE HG2 H 0.82 0.01 1 1133 104 105 ILE CG2 C 16.9 0.05 1 1134 104 105 ILE CG1 C 27.1 0.05 1 1135 104 105 ILE HG12 H 1.02 0.01 2 1136 104 105 ILE HG13 H 1.34 0.01 2 1137 104 105 ILE HD1 H 0.66 0.01 1 1138 104 105 ILE CD1 C 12.9 0.05 1 1139 105 106 PRO CD C 50.9 0.05 1 1140 105 106 PRO CA C 62.9 0.05 1 1141 105 106 PRO HA H 4.34 0.01 1 1142 105 106 PRO CB C 32.2 0.05 1 1143 105 106 PRO HB2 H 1.79 0.01 2 1144 105 106 PRO HB3 H 2.16 0.01 2 1145 105 106 PRO CG C 27.3 0.05 1 1146 105 106 PRO HG2 H 1.88 0.01 1 1147 105 106 PRO HG3 H 1.88 0.01 1 1148 105 106 PRO HD2 H 3.56 0.01 2 1149 105 106 PRO HD3 H 3.77 0.01 2 1150 105 106 PRO C C 176.5 0.05 1 1151 106 107 HIS N N 119.7 0.05 1 1152 106 107 HIS H H 8.40 0.01 1 1153 106 107 HIS CA C 56.1 0.05 1 1154 106 107 HIS HA H 4.44 0.01 1 1155 106 107 HIS CB C 30.3 0.05 1 1156 106 107 HIS HB2 H 2.98 0.01 1 1157 106 107 HIS HB3 H 2.98 0.01 1 1158 106 107 HIS C C 175.0 0.05 1 1159 107 108 SER N N 117.3 0.05 1 1160 107 108 SER H H 8.23 0.01 1 1161 107 108 SER CA C 59.0 0.05 1 1162 107 108 SER HA H 4.41 0.01 1 1163 107 108 SER CB C 63.8 0.05 1 1164 107 108 SER HB2 H 3.81 0.01 2 1165 107 108 SER HB3 H 3.86 0.01 2 1166 107 108 SER C C 174.7 0.05 1 1167 108 109 HIS N N 121.5 0.05 1 1168 108 109 HIS H H 8.57 0.01 1 1169 108 109 HIS CA C 55.7 0.05 1 1170 108 109 HIS HA H 4.52 0.01 1 1171 108 109 HIS CB C 30.2 0.05 1 1172 108 109 HIS HB2 H 2.97 0.01 2 1173 108 109 HIS HB3 H 3.04 0.01 2 1174 108 109 HIS C C 173.5 0.05 1 1175 109 110 TYR N N 126.1 0.05 1 1176 109 110 TYR H H 7.69 0.01 1 1177 109 110 TYR CA C 59.2 0.05 1 1178 109 110 TYR HA H 4.29 0.01 1 1179 109 110 TYR CB C 39.3 0.05 1 1180 109 110 TYR HB2 H 2.76 0.01 2 1181 109 110 TYR HB3 H 3.01 0.01 2 1182 109 110 TYR HD1 H 7.24 0.01 1 1183 109 110 TYR HD2 H 7.24 0.01 1 1184 109 110 TYR HE1 H 6.91 0.01 1 1185 109 110 TYR HE2 H 6.91 0.01 1 1186 109 110 TYR CD1 C 133.3 0.05 1 1187 109 110 TYR CE1 C 118.1 0.05 1 1188 109 110 TYR CE2 C 118.1 0.05 1 1189 109 110 TYR CD2 C 133.3 0.05 1 stop_ save_