data_7147 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The acute myeloid leukemia fusion protein AML1-ETO targets E-proteins via a PAH-like TAFH domain ; _BMRB_accession_number 7147 _BMRB_flat_file_name bmr7147.str _Entry_type original _Submission_date 2006-05-18 _Accession_date 2006-06-02 _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 Plevin M. J. . 2 Zhang J. . . 3 Guo C. . . 4 Roeder R. G. . 5 Ikura M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 622 "13C chemical shifts" 326 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-10-30 original author . stop_ _Original_release_date 2006-10-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The acute myeloid leukemia fusion protein AML1-ETO targets E proteins via a paired amphipathic helix-like TBP-associated factor homology domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16803958 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Plevin M. J. . 2 Zhang J. . . 3 Guo C. . . 4 Roeder R. G. . 5 Ikura M. . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 103 _Journal_issue 27 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10242 _Page_last 10247 _Year 2006 _Details . loop_ _Keyword '4 HELIX BUNDLE' stop_ save_ ################################## # Molecular system description # ################################## save_system_eTAFH _Saveframe_category molecular_system _Mol_system_name 'Core-binding factor, ML1-ETO' _Abbreviation_common 'Core-binding factor, ML1-ETO' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Core-binding factor, ML1-ETO' $eTAFH stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_eTAFH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Core-binding factor, ML1-ETO' _Abbreviation_common 'Core-binding factor, ML1-ETO' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; GSARQLSKLKRFLTTLQQFG NDISPEIGERVRTLVLGLVN STLTIEEFHSKLQEATNFPL RPFVIPFLKANLPLLQRELL HAARLAKQNPAQYLAQHEQL LLDAS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 ALA 4 2 ARG 5 3 GLN 6 4 LEU 7 5 SER 8 6 LYS 9 7 LEU 10 8 LYS 11 9 ARG 12 10 PHE 13 11 LEU 14 12 THR 15 13 THR 16 14 LEU 17 15 GLN 18 16 GLN 19 17 PHE 20 18 GLY 21 19 ASN 22 20 ASP 23 21 ILE 24 22 SER 25 23 PRO 26 24 GLU 27 25 ILE 28 26 GLY 29 27 GLU 30 28 ARG 31 29 VAL 32 30 ARG 33 31 THR 34 32 LEU 35 33 VAL 36 34 LEU 37 35 GLY 38 36 LEU 39 37 VAL 40 38 ASN 41 39 SER 42 40 THR 43 41 LEU 44 42 THR 45 43 ILE 46 44 GLU 47 45 GLU 48 46 PHE 49 47 HIS 50 48 SER 51 49 LYS 52 50 LEU 53 51 GLN 54 52 GLU 55 53 ALA 56 54 THR 57 55 ASN 58 56 PHE 59 57 PRO 60 58 LEU 61 59 ARG 62 60 PRO 63 61 PHE 64 62 VAL 65 63 ILE 66 64 PRO 67 65 PHE 68 66 LEU 69 67 LYS 70 68 ALA 71 69 ASN 72 70 LEU 73 71 PRO 74 72 LEU 75 73 LEU 76 74 GLN 77 75 ARG 78 76 GLU 79 77 LEU 80 78 LEU 81 79 HIS 82 80 ALA 83 81 ALA 84 82 ARG 85 83 LEU 86 84 ALA 87 85 LYS 88 86 GLN 89 87 ASN 90 88 PRO 91 89 ALA 92 90 GLN 93 91 TYR 94 92 LEU 95 93 ALA 96 94 GLN 97 95 HIS 98 96 GLU 99 97 GLN 100 98 LEU 101 99 LEU 102 100 LEU 103 101 ASP 104 102 ALA 105 103 SER 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 BMRB 16467 entity_1 93.33 103 97.96 97.96 1.09e-60 BMRB 7396 Protein_ETO 99.05 107 97.12 98.08 1.69e-64 PDB 2H7B "Solution Structure Of The Etafh Domain From The Human Leukemia-Associated Fusion Protein Aml1-Eto" 100.00 105 100.00 100.00 8.67e-67 PDB 2KNH "The Solution Structure Of The Etafh Domain Of Aml1-Eto Complexed With Heb Peptide" 93.33 103 97.96 97.96 1.09e-60 PDB 2PP4 "Solution Structure Of Eto-Tafh Refined In Explicit Solvent" 99.05 107 97.12 98.08 1.69e-64 DBJ BAA03089 "AML1-MTG8 fusion protein [Homo sapiens]" 98.10 752 99.03 99.03 4.97e-60 DBJ BAA03247 "MTG8 protein [Homo sapiens]" 98.10 567 99.03 99.03 5.68e-61 DBJ BAA03558 "MTG8b protein [Homo sapiens]" 98.10 604 99.03 99.03 7.91e-61 DBJ BAA03559 "chimeric protein [Homo sapiens]" 63.81 198 100.00 100.00 7.11e-38 DBJ BAA03560 "chimeric protein [Homo sapiens]" 98.10 251 99.03 99.03 6.13e-64 EMBL CAA56311 "ETO [Homo sapiens]" 98.10 574 99.03 99.03 4.48e-61 EMBL CAF99400 "unnamed protein product, partial [Tetraodon nigroviridis]" 98.10 599 97.09 97.09 4.82e-60 EMBL CAG33073 "CBFA2T1 [Homo sapiens]" 98.10 577 99.03 99.03 4.56e-61 GB AAB34819 "AMLI-ETO fusion protein, partial [Homo sapiens]" 98.10 588 99.03 99.03 5.86e-61 GB AAB34820 "AML1-ETO fusion protein, partial [Homo sapiens]" 98.10 231 99.03 99.03 4.06e-64 GB AAC28931 "putative transcription factor [Homo sapiens]" 98.10 577 99.03 99.03 4.56e-61 GB AAC28932 "putative transcription factor [Homo sapiens]" 98.10 604 99.03 99.03 7.91e-61 GB AAC28933 "putative transcription factor [Homo sapiens]" 98.10 400 99.03 99.03 6.17e-62 REF NP_001070244 "protein CBFA2T1 [Danio rerio]" 98.10 588 97.09 98.06 4.96e-60 REF NP_001089065 "runt-related transcription factor 1; translocated to, 1 (cyclin D-related) [Xenopus laevis]" 98.10 582 99.03 99.03 7.06e-61 REF NP_001101923 "protein CBFA2T3 [Rattus norvegicus]" 98.10 619 97.09 98.06 3.13e-59 REF NP_001102127 "protein CBFA2T1 [Rattus norvegicus]" 98.10 577 99.03 99.03 4.56e-61 REF NP_001104496 "protein CBFA2T1 isoform 2 [Mus musculus]" 98.10 584 99.03 99.03 5.50e-61 SP O75081 "RecName: Full=Protein CBFA2T3; AltName: Full=MTG8-related protein 2; AltName: Full=Myeloid translocation gene on chromosome 16 " 98.10 653 97.09 98.06 4.13e-59 SP Q06455 "RecName: Full=Protein CBFA2T1; AltName: Full=Cyclin-D-related protein; AltName: Full=Eight twenty one protein; AltName: Full=Pr" 98.10 604 99.03 99.03 7.91e-61 SP Q61909 "RecName: Full=Protein CBFA2T1; AltName: Full=Protein MTG8 [Mus musculus]" 98.10 577 99.03 99.03 4.28e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $eTAFH 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 $eTAFH 'recombinant technology' 'E. coli' Escherichia coli . . 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 $eTAFH 0.7 mM '[U-15N; U-13C]' 'sodium phosphate' 20 mM . NaCl 50 mM . PMSF 1 mM . AEBSF 1 mM . 'sodium azide' 0.25 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Task refinement 'structure solution' stop_ _Details 'GUNTERT, P. ET AL.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITYplus _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_4D_13C/15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C/15N-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 70 . mM pH 6 . pH pressure 1 . atm temperature 298 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.25144952 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.10132905 $entry_citation $entry_citation 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Core-binding factor, ML1-ETO' _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 0 2 SER HA H 4.540 0.020 1 2 0 2 SER HB2 H 3.980 0.020 1 3 0 2 SER HB3 H 3.980 0.020 1 4 1 3 ALA N N 126.538 0.400 1 5 1 3 ALA H H 8.643 0.020 1 6 1 3 ALA CA C 54.362 0.400 1 7 1 3 ALA HA H 4.313 0.020 1 8 1 3 ALA HB H 1.510 0.020 1 9 1 3 ALA CB C 19.029 0.400 1 10 2 4 ARG N N 120.400 0.400 1 11 2 4 ARG H H 8.388 0.020 1 12 2 4 ARG CA C 58.419 0.400 1 13 2 4 ARG HA H 4.264 0.020 1 14 2 4 ARG CB C 30.470 0.400 1 15 2 4 ARG HB2 H 1.965 0.020 1 16 2 4 ARG HB3 H 1.965 0.020 1 17 2 4 ARG CG C 27.672 0.400 1 18 2 4 ARG HG2 H 1.721 0.020 1 19 2 4 ARG HG3 H 1.721 0.020 1 20 2 4 ARG CD C 43.792 0.400 1 21 2 4 ARG HD2 H 3.289 0.020 1 22 2 4 ARG HD3 H 3.289 0.020 1 23 3 5 GLN N N 121.087 0.400 1 24 3 5 GLN H H 8.353 0.020 1 25 3 5 GLN CA C 57.829 0.400 1 26 3 5 GLN HA H 4.425 0.020 1 27 3 5 GLN CB C 29.134 0.400 1 28 3 5 GLN HB2 H 2.065 0.020 1 29 3 5 GLN HB3 H 2.065 0.020 1 30 3 5 GLN CG C 34.620 0.400 1 31 3 5 GLN HG2 H 2.522 0.020 1 32 3 5 GLN HG3 H 2.522 0.020 1 33 4 6 LEU N N 121.351 0.400 1 34 4 6 LEU H H 8.177 0.020 1 35 4 6 LEU CA C 58.241 0.400 1 36 4 6 LEU HA H 4.121 0.020 1 37 4 6 LEU CB C 41.749 0.400 1 38 4 6 LEU HB2 H 1.631 0.020 1 39 4 6 LEU HB3 H 1.631 0.020 1 40 4 6 LEU CG C 28.054 0.400 1 41 4 6 LEU HG H 2.059 0.020 1 42 4 6 LEU HD1 H 0.970 0.020 1 43 4 6 LEU HD2 H 0.970 0.020 1 44 4 6 LEU CD1 C 24.323 0.400 1 45 4 6 LEU CD2 C 26.002 0.400 1 46 5 7 SER N N 115.299 0.400 1 47 5 7 SER H H 8.255 0.020 1 48 5 7 SER CA C 62.846 0.400 1 49 5 7 SER HA H 4.174 0.020 1 50 5 7 SER CB C 62.846 0.400 1 51 5 7 SER HB2 H 4.054 0.020 1 52 5 7 SER HB3 H 4.054 0.020 1 53 6 8 LYS N N 123.032 0.400 1 54 6 8 LYS H H 7.989 0.020 1 55 6 8 LYS CA C 60.262 0.400 1 56 6 8 LYS HA H 4.055 0.020 1 57 6 8 LYS CB C 32.949 0.400 1 58 6 8 LYS HB2 H 2.210 0.020 1 59 6 8 LYS HB3 H 2.210 0.020 1 60 6 8 LYS CG C 26.070 0.400 1 61 6 8 LYS HG2 H 1.114 0.020 1 62 6 8 LYS HG3 H 1.114 0.020 1 63 6 8 LYS CD C 30.739 0.400 1 64 6 8 LYS HD2 H 2.054 0.020 1 65 6 8 LYS HD3 H 2.054 0.020 1 66 6 8 LYS CE C 41.876 0.400 1 67 7 9 LEU N N 120.884 0.400 1 68 7 9 LEU H H 8.482 0.020 1 69 7 9 LEU CA C 59.166 0.400 1 70 7 9 LEU HA H 4.430 0.020 1 71 7 9 LEU CB C 41.128 0.400 1 72 7 9 LEU HB2 H 2.418 0.020 1 73 7 9 LEU HB3 H 2.418 0.020 1 74 7 9 LEU CG C 27.965 0.400 1 75 7 9 LEU HG H 1.620 0.020 1 76 7 9 LEU HD1 H 0.859 0.020 2 77 7 9 LEU HD2 H 1.102 0.020 2 78 7 9 LEU CD1 C 28.792 0.400 1 79 7 9 LEU CD2 C 28.792 0.400 1 80 8 10 LYS N N 120.049 0.400 1 81 8 10 LYS H H 8.515 0.020 1 82 8 10 LYS CA C 61.778 0.400 1 83 8 10 LYS HA H 3.895 0.020 1 84 8 10 LYS CB C 32.786 0.400 1 85 8 10 LYS HB2 H 2.305 0.020 1 86 8 10 LYS HB3 H 2.305 0.020 1 87 8 10 LYS CG C 28.419 0.400 1 88 8 10 LYS HG2 H 1.780 0.020 1 89 8 10 LYS HG3 H 1.780 0.020 1 90 8 10 LYS CD C 30.752 0.400 1 91 8 10 LYS HD2 H 1.678 0.020 1 92 8 10 LYS HD3 H 1.678 0.020 1 93 8 10 LYS CE C 42.766 0.400 1 94 8 10 LYS HE2 H 2.712 0.020 1 95 8 10 LYS HE3 H 2.712 0.020 1 96 9 11 ARG N N 120.011 0.400 1 97 9 11 ARG H H 8.560 0.020 1 98 9 11 ARG CA C 59.912 0.400 1 99 9 11 ARG HA H 4.220 0.020 1 100 9 11 ARG CB C 28.792 0.400 1 101 9 11 ARG HB2 H 1.709 0.020 1 102 9 11 ARG HB3 H 1.709 0.020 1 103 9 11 ARG CG C 28.431 0.400 1 104 9 11 ARG HG2 H 1.983 0.020 1 105 9 11 ARG HG3 H 1.983 0.020 1 106 9 11 ARG CD C 43.437 0.400 1 107 9 11 ARG HD2 H 3.249 0.020 1 108 9 11 ARG HD3 H 3.249 0.020 1 109 10 12 PHE N N 123.859 0.400 1 110 10 12 PHE H H 9.157 0.020 1 111 10 12 PHE CA C 60.579 0.400 1 112 10 12 PHE HA H 4.382 0.020 1 113 10 12 PHE CB C 39.423 0.400 1 114 10 12 PHE HB2 H 3.669 0.020 2 115 10 12 PHE HB3 H 3.261 0.020 2 116 10 12 PHE HD1 H 7.212 0.020 1 117 10 12 PHE HE1 H 6.896 0.020 1 118 10 12 PHE HE2 H 6.896 0.020 1 119 10 12 PHE HD2 H 7.212 0.020 1 120 11 13 LEU N N 117.747 0.400 1 121 11 13 LEU H H 8.536 0.020 1 122 11 13 LEU CA C 58.645 0.400 1 123 11 13 LEU HA H 3.763 0.020 1 124 11 13 LEU CB C 41.188 0.400 1 125 11 13 LEU HB2 H 2.086 0.020 1 126 11 13 LEU HB3 H 2.086 0.020 1 127 11 13 LEU CG C 25.909 0.400 1 128 11 13 LEU HG H 1.383 0.020 1 129 11 13 LEU HD1 H 0.732 0.020 1 130 11 13 LEU HD2 H 0.732 0.020 1 131 11 13 LEU CD1 C 22.084 0.400 1 132 11 13 LEU CD2 C 22.084 0.400 1 133 12 14 THR N N 115.823 0.400 1 134 12 14 THR H H 8.532 0.020 1 135 12 14 THR HA H 4.338 0.020 1 136 12 14 THR CB C 67.002 0.400 1 137 12 14 THR HB H 3.930 0.020 1 138 12 14 THR HG2 H 1.275 0.020 1 139 12 14 THR CG2 C 19.596 0.400 1 140 13 15 THR N N 121.918 0.400 1 141 13 15 THR H H 8.416 0.020 1 142 13 15 THR CA C 68.377 0.400 1 143 13 15 THR HA H 4.184 0.020 1 144 13 15 THR CB C 67.568 0.400 1 145 13 15 THR HB H 3.827 0.020 1 146 13 15 THR HG2 H 0.761 0.020 1 147 13 15 THR CG2 C 21.151 0.400 1 148 14 16 LEU N N 120.234 0.400 1 149 14 16 LEU H H 8.061 0.020 1 150 14 16 LEU CA C 58.373 0.400 1 151 14 16 LEU HA H 3.773 0.020 1 152 14 16 LEU CB C 42.494 0.400 1 153 14 16 LEU HB2 H 1.815 0.020 1 154 14 16 LEU HB3 H 1.815 0.020 1 155 14 16 LEU CG C 23.185 0.400 1 156 14 16 LEU HG H 1.152 0.020 1 157 14 16 LEU HD1 H 0.480 0.020 1 158 14 16 LEU HD2 H 0.480 0.020 1 159 14 16 LEU CD1 C 26.001 0.400 1 160 14 16 LEU CD2 C 26.001 0.400 1 161 15 17 GLN N N 117.022 0.400 1 162 15 17 GLN H H 7.377 0.020 1 163 15 17 GLN CA C 59.674 0.400 1 164 15 17 GLN HA H 3.963 0.020 1 165 15 17 GLN CB C 30.292 0.400 1 166 15 17 GLN HB2 H 2.288 0.020 2 167 15 17 GLN HB3 H 2.172 0.020 2 168 15 17 GLN CG C 36.058 0.400 1 169 15 17 GLN HG2 H 2.505 0.020 2 170 15 17 GLN HG3 H 2.140 0.020 2 171 15 17 GLN HE21 H 6.990 0.020 1 172 15 17 GLN HE22 H 6.990 0.020 1 173 16 18 GLN N N 121.564 0.400 1 174 16 18 GLN H H 8.213 0.020 1 175 16 18 GLN CA C 59.043 0.400 1 176 16 18 GLN HA H 4.071 0.020 1 177 16 18 GLN CB C 28.799 0.400 1 178 16 18 GLN HB2 H 2.239 0.020 2 179 16 18 GLN HB3 H 2.162 0.020 2 180 16 18 GLN CG C 33.726 0.400 1 181 16 18 GLN HG2 H 2.509 0.020 2 182 16 18 GLN HG3 H 2.402 0.020 2 183 16 18 GLN HE21 H 6.867 0.020 2 184 16 18 GLN HE22 H 7.554 0.020 2 185 17 19 PHE N N 118.978 0.400 1 186 17 19 PHE H H 8.857 0.020 1 187 17 19 PHE HA H 4.641 0.020 1 188 17 19 PHE CB C 39.074 0.400 1 189 17 19 PHE HB2 H 3.096 0.020 2 190 17 19 PHE HB3 H 2.217 0.020 2 191 17 19 PHE HD1 H 7.018 0.020 1 192 17 19 PHE HD2 H 7.018 0.020 1 193 18 20 GLY N N 106.990 0.400 1 194 18 20 GLY H H 8.702 0.020 1 195 18 20 GLY CA C 48.277 0.400 1 196 18 20 GLY HA2 H 3.908 0.020 2 197 18 20 GLY HA3 H 3.546 0.020 2 198 19 21 ASN N N 120.241 0.400 1 199 19 21 ASN H H 8.215 0.020 1 200 19 21 ASN CA C 55.753 0.400 1 201 19 21 ASN HA H 4.401 0.020 1 202 19 21 ASN CB C 38.577 0.400 1 203 19 21 ASN HB2 H 2.942 0.020 2 204 19 21 ASN HB3 H 2.830 0.020 2 205 19 21 ASN HD21 H 6.865 0.020 2 206 19 21 ASN HD22 H 7.558 0.020 2 207 20 22 ASP N N 118.718 0.400 1 208 20 22 ASP H H 7.973 0.020 1 209 20 22 ASP CA C 56.300 0.400 1 210 20 22 ASP HA H 4.457 0.020 1 211 20 22 ASP CB C 41.002 0.400 1 212 20 22 ASP HB2 H 2.963 0.020 2 213 20 22 ASP HB3 H 2.755 0.020 2 214 21 23 ILE N N 121.720 0.400 1 215 21 23 ILE H H 7.520 0.020 1 216 21 23 ILE CA C 65.329 0.400 1 217 21 23 ILE HA H 3.919 0.020 1 218 21 23 ILE CB C 38.203 0.400 1 219 21 23 ILE HB H 2.140 0.020 1 220 21 23 ILE HG2 H 1.049 0.020 1 221 21 23 ILE CG2 C 18.726 0.400 1 222 21 23 ILE CG1 C 28.066 0.400 1 223 21 23 ILE HG12 H 1.167 0.020 1 224 21 23 ILE HG13 H 1.167 0.020 1 225 21 23 ILE HD1 H 1.023 0.020 1 226 21 23 ILE CD1 C 14.242 0.400 1 227 22 24 SER N N 111.698 0.400 1 228 22 24 SER H H 7.845 0.020 1 229 22 24 SER HA H 4.895 0.020 1 230 22 24 SER HB2 H 4.351 0.020 1 231 22 24 SER HB3 H 4.351 0.020 1 232 23 25 PRO CD C 50.888 0.400 1 233 23 25 PRO CA C 65.329 0.400 1 234 23 25 PRO HA H 4.557 0.020 1 235 23 25 PRO CB C 32.409 0.400 1 236 23 25 PRO HB2 H 2.478 0.020 2 237 23 25 PRO HB3 H 2.241 0.020 2 238 23 25 PRO CG C 28.613 0.400 1 239 23 25 PRO HG2 H 2.262 0.020 2 240 23 25 PRO HG3 H 2.123 0.020 2 241 23 25 PRO HD2 H 3.990 0.020 1 242 23 25 PRO HD3 H 3.990 0.020 1 243 24 26 GLU N N 118.172 0.400 1 244 24 26 GLU H H 8.528 0.020 1 245 24 26 GLU CA C 60.190 0.400 1 246 24 26 GLU HA H 4.118 0.020 1 247 24 26 GLU CB C 29.545 0.400 1 248 24 26 GLU HB2 H 2.131 0.020 2 249 24 26 GLU HB3 H 1.950 0.020 2 250 24 26 GLU CG C 37.084 0.400 1 251 24 26 GLU HG2 H 2.374 0.020 2 252 24 26 GLU HG3 H 2.312 0.020 2 253 25 27 ILE N N 123.513 0.400 1 254 25 27 ILE H H 8.079 0.020 1 255 25 27 ILE CA C 62.830 0.400 1 256 25 27 ILE HA H 3.848 0.020 1 257 25 27 ILE CB C 34.912 0.400 1 258 25 27 ILE HB H 1.519 0.020 1 259 25 27 ILE HG2 H 0.843 0.020 1 260 25 27 ILE CG2 C 18.539 0.400 1 261 25 27 ILE CG1 C 28.853 0.400 1 262 25 27 ILE HG12 H 2.125 0.020 1 263 25 27 ILE HG13 H 2.125 0.020 1 264 25 27 ILE HD1 H 0.821 0.020 1 265 25 27 ILE CD1 C 10.579 0.400 1 266 26 28 GLY N N 111.140 0.400 1 267 26 28 GLY H H 8.898 0.020 1 268 26 28 GLY CA C 48.283 0.400 1 269 26 28 GLY HA2 H 4.300 0.020 2 270 26 28 GLY HA3 H 3.426 0.020 2 271 27 29 GLU N N 123.156 0.400 1 272 27 29 GLU H H 8.236 0.020 1 273 27 29 GLU CA C 59.173 0.400 1 274 27 29 GLU HA H 4.297 0.020 1 275 27 29 GLU CB C 29.545 0.400 1 276 27 29 GLU HB2 H 2.166 0.020 2 277 27 29 GLU HB3 H 2.119 0.020 2 278 27 29 GLU CG C 35.965 0.400 1 279 27 29 GLU HG2 H 2.375 0.020 1 280 27 29 GLU HG3 H 2.375 0.020 1 281 28 30 ARG N N 122.300 0.400 1 282 28 30 ARG H H 7.886 0.020 1 283 28 30 ARG CA C 59.192 0.400 1 284 28 30 ARG HA H 4.138 0.020 1 285 28 30 ARG CB C 30.105 0.400 1 286 28 30 ARG HB2 H 2.044 0.020 1 287 28 30 ARG HB3 H 2.044 0.020 1 288 28 30 ARG CG C 27.120 0.400 1 289 28 30 ARG HG2 H 1.748 0.020 2 290 28 30 ARG HG3 H 1.697 0.020 2 291 28 30 ARG CD C 43.986 0.400 1 292 28 30 ARG HD2 H 3.262 0.020 2 293 28 30 ARG HD3 H 3.156 0.020 2 294 29 31 VAL N N 119.334 0.400 1 295 29 31 VAL H H 8.829 0.020 1 296 29 31 VAL CA C 67.946 0.400 1 297 29 31 VAL HA H 3.404 0.020 1 298 29 31 VAL CB C 31.789 0.400 1 299 29 31 VAL HB H 2.255 0.020 1 300 29 31 VAL HG1 H 0.926 0.020 1 301 29 31 VAL HG2 H 0.926 0.020 1 302 29 31 VAL CG1 C 21.953 0.400 1 303 29 31 VAL CG2 C 23.996 0.400 1 304 30 32 ARG N N 121.535 0.400 1 305 30 32 ARG H H 8.250 0.020 1 306 30 32 ARG CA C 60.657 0.400 1 307 30 32 ARG HA H 4.023 0.020 1 308 30 32 ARG CB C 30.275 0.400 1 309 30 32 ARG HB2 H 2.066 0.020 2 310 30 32 ARG HB3 H 1.980 0.020 2 311 30 32 ARG CG C 27.941 0.400 1 312 30 32 ARG HG2 H 1.673 0.020 2 313 30 32 ARG HG3 H 1.444 0.020 2 314 30 32 ARG CD C 43.804 0.400 1 315 30 32 ARG HD2 H 3.233 0.020 1 316 30 32 ARG HD3 H 3.233 0.020 1 317 31 33 THR N N 114.494 0.400 1 318 31 33 THR H H 8.311 0.020 1 319 31 33 THR CA C 66.693 0.400 1 320 31 33 THR HA H 4.395 0.020 1 321 31 33 THR CB C 67.127 0.400 1 322 31 33 THR HB H 3.890 0.020 1 323 31 33 THR HG2 H 1.302 0.020 1 324 31 33 THR CG2 C 22.231 0.400 1 325 32 34 LEU N N 124.432 0.400 1 326 32 34 LEU H H 8.153 0.020 1 327 32 34 LEU CA C 58.482 0.400 1 328 32 34 LEU HA H 4.252 0.020 1 329 32 34 LEU CB C 42.126 0.400 1 330 32 34 LEU HB2 H 1.468 0.020 1 331 32 34 LEU HB3 H 1.468 0.020 1 332 32 34 LEU CG C 26.939 0.400 1 333 32 34 LEU HG H 2.031 0.020 1 334 32 34 LEU HD1 H 0.848 0.020 1 335 32 34 LEU HD2 H 0.848 0.020 1 336 32 34 LEU CD1 C 24.140 0.400 1 337 32 34 LEU CD2 C 24.140 0.400 1 338 33 35 VAL N N 121.147 0.400 1 339 33 35 VAL H H 8.870 0.020 1 340 33 35 VAL CA C 68.180 0.400 1 341 33 35 VAL HA H 3.503 0.020 1 342 33 35 VAL CB C 31.866 0.400 1 343 33 35 VAL HB H 2.407 0.020 1 344 33 35 VAL HG1 H 1.168 0.020 1 345 33 35 VAL HG2 H 1.168 0.020 1 346 33 35 VAL CG1 C 23.581 0.400 1 347 33 35 VAL CG2 C 23.581 0.400 1 348 34 36 LEU N N 119.367 0.400 1 349 34 36 LEU H H 8.601 0.020 1 350 34 36 LEU CA C 59.265 0.400 1 351 34 36 LEU HA H 3.921 0.020 1 352 34 36 LEU CB C 41.379 0.400 1 353 34 36 LEU HB2 H 1.878 0.020 2 354 34 36 LEU HB3 H 1.489 0.020 2 355 34 36 LEU CG C 27.185 0.400 1 356 34 36 LEU HG H 1.481 0.020 1 357 34 36 LEU HD1 H 0.783 0.020 2 358 34 36 LEU HD2 H 0.868 0.020 2 359 34 36 LEU CD1 C 23.208 0.400 1 360 34 36 LEU CD2 C 26.006 0.400 1 361 35 37 GLY N N 105.982 0.400 1 362 35 37 GLY H H 7.971 0.020 1 363 35 37 GLY CA C 47.212 0.400 1 364 35 37 GLY HA2 H 4.024 0.020 2 365 35 37 GLY HA3 H 3.593 0.020 2 366 36 38 LEU N N 123.887 0.400 1 367 36 38 LEU H H 8.353 0.020 1 368 36 38 LEU CA C 57.671 0.400 1 369 36 38 LEU HA H 4.106 0.020 1 370 36 38 LEU CB C 42.236 0.400 1 371 36 38 LEU HB2 H 2.005 0.020 2 372 36 38 LEU HB3 H 1.179 0.020 2 373 36 38 LEU CG C 26.303 0.400 1 374 36 38 LEU HG H 1.215 0.020 1 375 36 38 LEU HD1 H -0.018 0.020 2 376 36 38 LEU HD2 H 0.611 0.020 2 377 36 38 LEU CD1 C 25.184 0.400 1 378 36 38 LEU CD2 C 24.065 0.400 1 379 37 39 VAL N N 118.696 0.400 1 380 37 39 VAL H H 8.361 0.020 1 381 37 39 VAL CA C 67.304 0.400 1 382 37 39 VAL HA H 3.472 0.020 1 383 37 39 VAL CB C 31.526 0.400 1 384 37 39 VAL HB H 2.095 0.020 1 385 37 39 VAL HG1 H 0.956 0.020 1 386 37 39 VAL HG2 H 0.956 0.020 1 387 37 39 VAL CG1 C 23.318 0.400 1 388 37 39 VAL CG2 C 23.318 0.400 1 389 38 40 ASN N N 117.055 0.400 1 390 38 40 ASN H H 8.751 0.020 1 391 38 40 ASN CA C 53.785 0.400 1 392 38 40 ASN HA H 4.630 0.020 1 393 38 40 ASN CB C 38.692 0.400 1 394 38 40 ASN HB2 H 2.738 0.020 1 395 38 40 ASN HB3 H 2.738 0.020 1 396 38 40 ASN HD21 H 6.928 0.020 2 397 38 40 ASN HD22 H 7.389 0.020 2 398 39 41 SER N N 111.184 0.400 1 399 39 41 SER H H 7.588 0.020 1 400 39 41 SER CA C 60.783 0.400 1 401 39 41 SER HA H 4.320 0.020 1 402 39 41 SER HB2 H 4.103 0.020 1 403 39 41 SER HB3 H 4.103 0.020 1 404 40 42 THR N N 114.498 0.400 1 405 40 42 THR H H 8.866 0.020 1 406 40 42 THR CA C 63.975 0.400 1 407 40 42 THR HA H 4.273 0.020 1 408 40 42 THR CB C 68.616 0.400 1 409 40 42 THR HB H 4.334 0.020 1 410 40 42 THR HG2 H 1.210 0.020 1 411 40 42 THR CG2 C 22.572 0.400 1 412 41 43 LEU N N 122.052 0.400 1 413 41 43 LEU H H 7.338 0.020 1 414 41 43 LEU CA C 53.135 0.400 1 415 41 43 LEU HA H 4.844 0.020 1 416 41 43 LEU CB C 46.154 0.400 1 417 41 43 LEU HB2 H 1.608 0.020 2 418 41 43 LEU HB3 H 1.347 0.020 2 419 41 43 LEU CG C 27.353 0.400 1 420 41 43 LEU HG H 1.347 0.020 1 421 41 43 LEU HD1 H 0.951 0.020 1 422 41 43 LEU HD2 H 0.951 0.020 1 423 41 43 LEU CD1 C 25.370 0.400 1 424 41 43 LEU CD2 C 25.370 0.400 1 425 42 44 THR N N 113.009 0.400 1 426 42 44 THR H H 8.727 0.020 1 427 42 44 THR CA C 60.821 0.400 1 428 42 44 THR HA H 4.481 0.020 1 429 42 44 THR CB C 71.304 0.400 1 430 42 44 THR HB H 4.473 0.020 1 431 42 44 THR HG2 H 1.380 0.020 1 432 42 44 THR CG2 C 22.758 0.400 1 433 43 45 ILE N N 122.281 0.400 1 434 43 45 ILE H H 8.927 0.020 1 435 43 45 ILE CA C 66.620 0.400 1 436 43 45 ILE HA H 3.547 0.020 1 437 43 45 ILE CB C 38.505 0.400 1 438 43 45 ILE HB H 1.757 0.020 1 439 43 45 ILE HG2 H 1.058 0.020 1 440 43 45 ILE CG2 C 19.774 0.400 1 441 43 45 ILE CG1 C 31.790 0.400 1 442 43 45 ILE HG12 H 1.858 0.020 1 443 43 45 ILE HG13 H 1.858 0.020 1 444 43 45 ILE HD1 H 0.930 0.020 1 445 43 45 ILE CD1 C 14.551 0.400 1 446 44 46 GLU N N 119.454 0.400 1 447 44 46 GLU H H 9.325 0.020 1 448 44 46 GLU CA C 62.026 0.400 1 449 44 46 GLU HA H 3.950 0.020 1 450 44 46 GLU CB C 29.199 0.400 1 451 44 46 GLU HB2 H 2.133 0.020 2 452 44 46 GLU HB3 H 2.112 0.020 2 453 44 46 GLU CG C 38.417 0.400 1 454 44 46 GLU HG2 H 2.624 0.020 1 455 44 46 GLU HG3 H 2.624 0.020 1 456 45 47 GLU N N 121.970 0.400 1 457 45 47 GLU H H 8.086 0.020 1 458 45 47 GLU CA C 59.195 0.400 1 459 45 47 GLU HA H 4.175 0.020 1 460 45 47 GLU CB C 31.065 0.400 1 461 45 47 GLU HB2 H 2.331 0.020 2 462 45 47 GLU HB3 H 1.892 0.020 2 463 45 47 GLU CG C 37.484 0.400 1 464 45 47 GLU HG2 H 2.420 0.020 2 465 45 47 GLU HG3 H 2.296 0.020 2 466 46 48 PHE N N 120.382 0.400 1 467 46 48 PHE H H 8.972 0.020 1 468 46 48 PHE CA C 62.558 0.400 1 469 46 48 PHE HA H 3.982 0.020 1 470 46 48 PHE CB C 40.096 0.400 1 471 46 48 PHE HB2 H 3.506 0.020 2 472 46 48 PHE HB3 H 3.035 0.020 2 473 46 48 PHE HD1 H 7.141 0.020 1 474 46 48 PHE HE1 H 6.997 0.020 1 475 46 48 PHE HE2 H 6.997 0.020 1 476 46 48 PHE HD2 H 7.141 0.020 1 477 47 49 HIS N N 119.032 0.400 1 478 47 49 HIS H H 8.651 0.020 1 479 47 49 HIS CA C 61.468 0.400 1 480 47 49 HIS HA H 3.696 0.020 1 481 47 49 HIS CB C 31.624 0.400 1 482 47 49 HIS HB2 H 3.403 0.020 2 483 47 49 HIS HB3 H 3.085 0.020 2 484 47 49 HIS HD2 H 7.143 0.020 1 485 47 49 HIS HE1 H 6.704 0.020 1 486 48 50 SER N N 113.377 0.400 1 487 48 50 SER H H 8.070 0.020 1 488 48 50 SER CA C 61.621 0.400 1 489 48 50 SER HA H 4.184 0.020 1 490 48 50 SER CB C 61.614 0.400 1 491 48 50 SER HB2 H 4.042 0.020 1 492 48 50 SER HB3 H 4.042 0.020 1 493 49 51 LYS N N 121.943 0.400 1 494 49 51 LYS H H 8.867 0.020 1 495 49 51 LYS CA C 59.498 0.400 1 496 49 51 LYS HA H 4.044 0.020 1 497 49 51 LYS CB C 33.380 0.400 1 498 49 51 LYS HB2 H 1.821 0.020 2 499 49 51 LYS HB3 H 1.759 0.020 2 500 49 51 LYS CG C 27.334 0.400 1 501 49 51 LYS HG2 H 1.561 0.020 1 502 49 51 LYS HG3 H 1.561 0.020 1 503 49 51 LYS CD C 29.382 0.400 1 504 49 51 LYS HD2 H 1.540 0.020 1 505 49 51 LYS HD3 H 1.540 0.020 1 506 49 51 LYS CE C 42.707 0.400 1 507 49 51 LYS HE2 H 2.935 0.020 1 508 49 51 LYS HE3 H 2.935 0.020 1 509 50 52 LEU N N 122.773 0.400 1 510 50 52 LEU H H 8.802 0.020 1 511 50 52 LEU CA C 57.837 0.400 1 512 50 52 LEU HA H 3.673 0.020 1 513 50 52 LEU CB C 41.234 0.400 1 514 50 52 LEU HB2 H 1.448 0.020 1 515 50 52 LEU HB3 H 1.448 0.020 1 516 50 52 LEU CG C 25.114 0.400 1 517 50 52 LEU HG H 0.722 0.020 1 518 50 52 LEU HD1 H 0.768 0.020 1 519 50 52 LEU HD2 H 0.768 0.020 1 520 50 52 LEU CD1 C 27.166 0.400 1 521 50 52 LEU CD2 C 27.166 0.400 1 522 51 53 GLN N N 121.109 0.400 1 523 51 53 GLN H H 7.775 0.020 1 524 51 53 GLN HA H 3.889 0.020 1 525 51 53 GLN HB2 H 2.026 0.020 1 526 51 53 GLN HB3 H 2.026 0.020 1 527 51 53 GLN HG2 H 2.390 0.020 1 528 51 53 GLN HG3 H 2.390 0.020 1 529 52 54 GLU N N 119.395 0.400 1 530 52 54 GLU H H 7.841 0.020 1 531 52 54 GLU CA C 58.977 0.400 1 532 52 54 GLU HA H 3.980 0.020 1 533 52 54 GLU CB C 30.057 0.400 1 534 52 54 GLU HB2 H 2.080 0.020 1 535 52 54 GLU HB3 H 2.080 0.020 1 536 52 54 GLU CG C 36.476 0.400 1 537 52 54 GLU HG2 H 2.393 0.020 2 538 52 54 GLU HG3 H 2.217 0.020 2 539 53 55 ALA N N 117.782 0.400 1 540 53 55 ALA H H 7.647 0.020 1 541 53 55 ALA CA C 54.121 0.400 1 542 53 55 ALA HA H 4.213 0.020 1 543 53 55 ALA HB H 1.369 0.020 1 544 53 55 ALA CB C 19.984 0.400 1 545 54 56 THR N N 123.972 0.400 1 546 54 56 THR H H 7.347 0.020 1 547 54 56 THR CA C 61.791 0.400 1 548 54 56 THR HA H 4.058 0.020 1 549 54 56 THR CB C 72.306 0.400 1 550 54 56 THR HB H 4.055 0.020 1 551 54 56 THR HG2 H 0.600 0.020 1 552 54 56 THR CG2 C 21.849 0.400 1 553 55 57 ASN N N 117.709 0.400 1 554 55 57 ASN H H 8.438 0.020 1 555 55 57 ASN CA C 54.559 0.400 1 556 55 57 ASN HA H 4.474 0.020 1 557 55 57 ASN CB C 38.901 0.400 1 558 55 57 ASN HB2 H 3.098 0.020 2 559 55 57 ASN HB3 H 2.776 0.020 2 560 55 57 ASN HD21 H 7.355 0.020 1 561 55 57 ASN HD22 H 7.355 0.020 1 562 56 58 PHE N N 118.780 0.400 1 563 56 58 PHE H H 8.019 0.020 1 564 56 58 PHE HA H 3.878 0.020 1 565 56 58 PHE CB C 38.776 0.400 1 566 56 58 PHE HB2 H 2.761 0.020 1 567 56 58 PHE HB3 H 2.761 0.020 1 568 56 58 PHE HD1 H 6.897 0.020 1 569 56 58 PHE HE1 H 7.192 0.020 1 570 56 58 PHE HE2 H 7.192 0.020 1 571 56 58 PHE HD2 H 6.897 0.020 1 572 58 60 LEU CA C 54.569 0.400 1 573 58 60 LEU HA H 4.736 0.020 1 574 58 60 LEU CB C 42.702 0.400 1 575 58 60 LEU HB2 H 1.710 0.020 1 576 58 60 LEU HB3 H 1.710 0.020 1 577 58 60 LEU CG C 26.501 0.400 1 578 58 60 LEU HD1 H 0.831 0.020 1 579 58 60 LEU HD2 H 0.831 0.020 1 580 58 60 LEU CD1 C 24.073 0.400 1 581 58 60 LEU CD2 C 24.073 0.400 1 582 59 61 ARG N N 123.702 0.400 1 583 59 61 ARG H H 8.249 0.020 1 584 59 61 ARG HA H 4.600 0.020 1 585 59 61 ARG CB C 28.659 0.400 1 586 59 61 ARG HB2 H 1.601 0.020 2 587 59 61 ARG HB3 H 1.397 0.020 2 588 59 61 ARG CG C 24.403 0.400 1 589 59 61 ARG HG2 H 1.051 0.020 1 590 59 61 ARG HG3 H 1.051 0.020 1 591 59 61 ARG CD C 43.565 0.400 1 592 59 61 ARG HD2 H 3.144 0.020 2 593 59 61 ARG HD3 H 2.950 0.020 2 594 60 62 PRO CD C 50.852 0.400 1 595 60 62 PRO CA C 65.841 0.400 1 596 60 62 PRO HA H 4.344 0.020 1 597 60 62 PRO CB C 32.016 0.400 1 598 60 62 PRO HB2 H 2.139 0.020 1 599 60 62 PRO HB3 H 2.139 0.020 1 600 60 62 PRO CG C 28.005 0.400 1 601 60 62 PRO HG2 H 2.215 0.020 2 602 60 62 PRO HG3 H 2.153 0.020 2 603 61 63 PHE N N 116.210 0.400 1 604 61 63 PHE H H 7.689 0.020 1 605 61 63 PHE CA C 58.244 0.400 1 606 61 63 PHE HA H 4.541 0.020 1 607 61 63 PHE CB C 39.648 0.400 1 608 61 63 PHE HB2 H 3.477 0.020 2 609 61 63 PHE HB3 H 2.875 0.020 2 610 61 63 PHE HD1 H 7.136 0.020 1 611 61 63 PHE HE1 H 7.192 0.020 1 612 61 63 PHE HE2 H 7.192 0.020 1 613 61 63 PHE HD2 H 7.136 0.020 1 614 62 64 VAL N N 117.025 0.400 1 615 62 64 VAL H H 8.023 0.020 1 616 62 64 VAL CA C 67.240 0.400 1 617 62 64 VAL HA H 3.333 0.020 1 618 62 64 VAL CB C 32.559 0.400 1 619 62 64 VAL HB H 2.321 0.020 1 620 62 64 VAL HG1 H 1.216 0.020 2 621 62 64 VAL HG2 H 1.364 0.020 2 622 62 64 VAL CG1 C 22.858 0.400 1 623 62 64 VAL CG2 C 26.700 0.400 1 624 63 65 ILE N N 116.316 0.400 1 625 63 65 ILE H H 7.546 0.020 1 626 63 65 ILE HA H 4.083 0.020 1 627 63 65 ILE CB C 35.171 0.400 1 628 63 65 ILE HB H 2.086 0.020 1 629 63 65 ILE HG2 H 0.892 0.020 1 630 63 65 ILE CG2 C 17.281 0.400 1 631 63 65 ILE HG12 H 0.554 0.020 1 632 63 65 ILE HG13 H 0.554 0.020 1 633 63 65 ILE HD1 H 0.551 0.020 1 634 63 65 ILE CD1 C 12.617 0.400 1 635 64 66 PRO CD C 48.843 0.400 1 636 64 66 PRO CA C 65.669 0.400 1 637 64 66 PRO CB C 30.807 0.400 1 638 64 66 PRO HB2 H 2.290 0.020 1 639 64 66 PRO HB3 H 2.290 0.020 1 640 64 66 PRO HG2 H 1.864 0.020 1 641 64 66 PRO HG3 H 1.864 0.020 1 642 64 66 PRO HD2 H 3.341 0.020 1 643 64 66 PRO HD3 H 3.341 0.020 1 644 65 67 PHE N N 119.983 0.400 1 645 65 67 PHE H H 8.044 0.020 1 646 65 67 PHE CA C 62.343 0.400 1 647 65 67 PHE HA H 3.895 0.020 1 648 65 67 PHE CB C 39.462 0.400 1 649 65 67 PHE HB2 H 2.612 0.020 2 650 65 67 PHE HB3 H 2.160 0.020 2 651 65 67 PHE HD1 H 7.022 0.020 1 652 65 67 PHE HE1 H 7.179 0.020 1 653 65 67 PHE HE2 H 7.179 0.020 1 654 65 67 PHE HD2 H 7.022 0.020 1 655 66 68 LEU N N 121.728 0.400 1 656 66 68 LEU H H 8.748 0.020 1 657 66 68 LEU CA C 57.865 0.400 1 658 66 68 LEU HA H 3.858 0.020 1 659 66 68 LEU CB C 42.820 0.400 1 660 66 68 LEU HB2 H 2.400 0.020 2 661 66 68 LEU HB3 H 1.216 0.020 2 662 66 68 LEU CG C 24.241 0.400 1 663 66 68 LEU HG H 1.204 0.020 1 664 66 68 LEU HD1 H 1.084 0.020 2 665 66 68 LEU HD2 H 0.955 0.020 2 666 67 69 LYS N N 119.744 0.400 1 667 67 69 LYS H H 8.786 0.020 1 668 67 69 LYS CA C 59.970 0.400 1 669 67 69 LYS HA H 3.789 0.020 1 670 67 69 LYS CB C 32.560 0.400 1 671 67 69 LYS HB2 H 1.875 0.020 2 672 67 69 LYS HB3 H 1.823 0.020 2 673 67 69 LYS CG C 27.073 0.400 1 674 67 69 LYS HG2 H 1.428 0.020 1 675 67 69 LYS HG3 H 1.428 0.020 1 676 67 69 LYS CD C 30.058 0.400 1 677 67 69 LYS HD2 H 1.655 0.020 1 678 67 69 LYS HD3 H 1.655 0.020 1 679 67 69 LYS CE C 42.297 0.400 1 680 67 69 LYS HE2 H 2.850 0.020 1 681 67 69 LYS HE3 H 2.850 0.020 1 682 68 70 ALA N N 116.300 0.400 1 683 68 70 ALA H H 7.518 0.020 1 684 68 70 ALA CA C 54.351 0.400 1 685 68 70 ALA HA H 4.187 0.020 1 686 68 70 ALA HB H 1.359 0.020 1 687 68 70 ALA CB C 19.425 0.400 1 688 69 71 ASN N N 112.087 0.400 1 689 69 71 ASN H H 7.378 0.020 1 690 69 71 ASN CA C 55.283 0.400 1 691 69 71 ASN HA H 4.883 0.020 1 692 69 71 ASN CB C 42.260 0.400 1 693 69 71 ASN HB2 H 2.117 0.020 2 694 69 71 ASN HB3 H 1.811 0.020 2 695 69 71 ASN HD21 H 5.984 0.020 2 696 69 71 ASN HD22 H 7.113 0.020 2 697 70 72 LEU N N 123.920 0.400 1 698 70 72 LEU H H 9.415 0.020 1 699 70 72 LEU HA H 3.706 0.020 1 700 70 72 LEU CB C 40.394 0.400 1 701 70 72 LEU HB2 H 2.100 0.020 2 702 70 72 LEU HB3 H 1.408 0.020 2 703 70 72 LEU HG H 1.504 0.020 1 704 70 72 LEU HD1 H 0.872 0.020 1 705 70 72 LEU HD2 H 0.872 0.020 1 706 70 72 LEU CD1 C 27.026 0.400 1 707 70 72 LEU CD2 C 27.026 0.400 1 708 71 73 PRO CD C 51.587 0.400 1 709 71 73 PRO CA C 66.488 0.400 1 710 71 73 PRO HA H 4.603 0.020 1 711 71 73 PRO CB C 31.550 0.400 1 712 71 73 PRO HB2 H 2.476 0.020 2 713 71 73 PRO HB3 H 1.740 0.020 2 714 71 73 PRO CG C 29.498 0.400 1 715 71 73 PRO HG2 H 2.136 0.020 2 716 71 73 PRO HG3 H 1.991 0.020 2 717 71 73 PRO HD2 H 3.690 0.020 2 718 71 73 PRO HD3 H 3.196 0.020 2 719 72 74 LEU N N 115.552 0.400 1 720 72 74 LEU H H 7.234 0.020 1 721 72 74 LEU CA C 57.952 0.400 1 722 72 74 LEU HA H 4.100 0.020 1 723 72 74 LEU CB C 42.019 0.400 1 724 72 74 LEU HB2 H 2.103 0.020 2 725 72 74 LEU HB3 H 1.832 0.020 2 726 72 74 LEU CG C 28.116 0.400 1 727 72 74 LEU HG H 1.618 0.020 1 728 72 74 LEU HD1 H 0.952 0.020 2 729 72 74 LEU HD2 H 1.073 0.020 2 730 72 74 LEU CD1 C 23.715 0.400 1 731 72 74 LEU CD2 C 26.140 0.400 1 732 73 75 LEU N N 122.010 0.400 1 733 73 75 LEU H H 7.296 0.020 1 734 73 75 LEU CA C 57.261 0.400 1 735 73 75 LEU HA H 4.216 0.020 1 736 73 75 LEU CB C 43.006 0.400 1 737 73 75 LEU HB2 H 2.067 0.020 2 738 73 75 LEU HB3 H 1.424 0.020 2 739 73 75 LEU CG C 27.499 0.400 1 740 73 75 LEU HG H 2.072 0.020 1 741 73 75 LEU HD1 H 0.954 0.020 1 742 73 75 LEU HD2 H 0.954 0.020 1 743 73 75 LEU CD1 C 24.121 0.400 1 744 73 75 LEU CD2 C 24.121 0.400 1 745 74 76 GLN N N 118.021 0.400 1 746 74 76 GLN H H 8.403 0.020 1 747 74 76 GLN CA C 59.717 0.400 1 748 74 76 GLN HA H 3.850 0.020 1 749 74 76 GLN CB C 28.385 0.400 1 750 74 76 GLN HB2 H 2.301 0.020 2 751 74 76 GLN HB3 H 2.062 0.020 2 752 74 76 GLN CG C 34.805 0.400 1 753 74 76 GLN HG2 H 2.668 0.020 2 754 74 76 GLN HG3 H 2.443 0.020 2 755 75 77 ARG N N 119.772 0.400 1 756 75 77 ARG H H 8.196 0.020 1 757 75 77 ARG CA C 59.842 0.400 1 758 75 77 ARG HA H 4.110 0.020 1 759 75 77 ARG CB C 30.997 0.400 1 760 75 77 ARG HB2 H 1.983 0.020 1 761 75 77 ARG HB3 H 1.983 0.020 1 762 75 77 ARG CG C 28.199 0.400 1 763 75 77 ARG HG2 H 1.838 0.020 2 764 75 77 ARG HG3 H 1.632 0.020 2 765 75 77 ARG CD C 44.220 0.400 1 766 75 77 ARG HD2 H 3.250 0.020 2 767 75 77 ARG HD3 H 3.200 0.020 2 768 76 78 GLU N N 121.258 0.400 1 769 76 78 GLU H H 7.471 0.020 1 770 76 78 GLU CA C 59.664 0.400 1 771 76 78 GLU HA H 4.104 0.020 1 772 76 78 GLU CB C 30.064 0.400 1 773 76 78 GLU HB2 H 2.244 0.020 1 774 76 78 GLU HB3 H 2.244 0.020 1 775 76 78 GLU CG C 36.670 0.400 1 776 76 78 GLU HG2 H 2.431 0.020 2 777 76 78 GLU HG3 H 2.220 0.020 2 778 77 79 LEU N N 121.093 0.400 1 779 77 79 LEU H H 8.269 0.020 1 780 77 79 LEU CA C 58.788 0.400 1 781 77 79 LEU HA H 4.028 0.020 1 782 77 79 LEU CB C 41.364 0.400 1 783 77 79 LEU HB2 H 2.064 0.020 1 784 77 79 LEU HB3 H 2.064 0.020 1 785 77 79 LEU CG C 28.416 0.400 1 786 77 79 LEU HD1 H 0.971 0.020 1 787 77 79 LEU HD2 H 0.971 0.020 1 788 77 79 LEU CD1 C 26.613 0.400 1 789 77 79 LEU CD2 C 26.613 0.400 1 790 78 80 LEU N N 119.715 0.400 1 791 78 80 LEU H H 8.336 0.020 1 792 78 80 LEU CA C 58.605 0.400 1 793 78 80 LEU HA H 3.915 0.020 1 794 78 80 LEU CB C 41.613 0.400 1 795 78 80 LEU HB2 H 1.795 0.020 2 796 78 80 LEU HB3 H 1.709 0.020 2 797 78 80 LEU CG C 27.545 0.400 1 798 78 80 LEU HG H 1.232 0.020 1 799 78 80 LEU HD1 H 0.923 0.020 1 800 78 80 LEU HD2 H 0.923 0.020 1 801 78 80 LEU CD1 C 24.934 0.400 1 802 78 80 LEU CD2 C 24.934 0.400 1 803 79 81 HIS N N 117.194 0.400 1 804 79 81 HIS H H 8.032 0.020 1 805 79 81 HIS CA C 58.977 0.400 1 806 79 81 HIS HA H 4.306 0.020 1 807 79 81 HIS CB C 29.598 0.400 1 808 79 81 HIS HB2 H 3.287 0.020 1 809 79 81 HIS HB3 H 3.287 0.020 1 810 79 81 HIS HD2 H 7.259 0.020 1 811 80 82 ALA N N 122.271 0.400 1 812 80 82 ALA H H 8.029 0.020 1 813 80 82 ALA CA C 55.326 0.400 1 814 80 82 ALA HA H 3.819 0.020 1 815 80 82 ALA HB H 1.243 0.020 1 816 80 82 ALA CB C 18.405 0.400 1 817 81 83 ALA N N 121.369 0.400 1 818 81 83 ALA H H 8.444 0.020 1 819 81 83 ALA CA C 55.523 0.400 1 820 81 83 ALA HA H 3.316 0.020 1 821 81 83 ALA HB H 1.259 0.020 1 822 81 83 ALA CB C 18.218 0.400 1 823 82 84 ARG N N 117.955 0.400 1 824 82 84 ARG H H 7.945 0.020 1 825 82 84 ARG CA C 59.416 0.400 1 826 82 84 ARG HA H 4.118 0.020 1 827 82 84 ARG CB C 30.157 0.400 1 828 82 84 ARG HB2 H 1.964 0.020 2 829 82 84 ARG HB3 H 1.884 0.020 2 830 82 84 ARG CG C 27.919 0.400 1 831 82 84 ARG HG2 H 1.784 0.020 1 832 82 84 ARG HG3 H 1.784 0.020 1 833 82 84 ARG CD C 43.852 0.400 1 834 82 84 ARG HD2 H 3.201 0.020 1 835 82 84 ARG HD3 H 3.201 0.020 1 836 83 85 LEU N N 121.559 0.400 1 837 83 85 LEU H H 7.635 0.020 1 838 83 85 LEU CA C 57.972 0.400 1 839 83 85 LEU HA H 4.032 0.020 1 840 83 85 LEU CB C 41.613 0.400 1 841 83 85 LEU HB2 H 1.685 0.020 2 842 83 85 LEU HB3 H 1.503 0.020 2 843 83 85 LEU CG C 27.732 0.400 1 844 83 85 LEU HG H 1.553 0.020 1 845 83 85 LEU HD1 H 0.819 0.020 1 846 83 85 LEU HD2 H 0.819 0.020 1 847 83 85 LEU CD1 C 23.628 0.400 1 848 83 85 LEU CD2 C 23.628 0.400 1 849 84 86 ALA N N 120.302 0.400 1 850 84 86 ALA H H 7.389 0.020 1 851 84 86 ALA CA C 52.569 0.400 1 852 84 86 ALA HA H 4.300 0.020 1 853 84 86 ALA HB H 1.487 0.020 1 854 84 86 ALA CB C 19.711 0.400 1 855 85 87 LYS N N 116.744 0.400 1 856 85 87 LYS H H 7.877 0.020 1 857 85 87 LYS CA C 57.320 0.400 1 858 85 87 LYS HA H 3.911 0.020 1 859 85 87 LYS CB C 29.784 0.400 1 860 85 87 LYS HB2 H 2.109 0.020 1 861 85 87 LYS HB3 H 2.109 0.020 1 862 85 87 LYS CG C 25.307 0.400 1 863 85 87 LYS HG2 H 1.404 0.020 1 864 85 87 LYS HG3 H 1.404 0.020 1 865 85 87 LYS CD C 29.784 0.400 1 866 85 87 LYS HD2 H 1.770 0.020 2 867 85 87 LYS HD3 H 1.700 0.020 2 868 85 87 LYS CE C 42.733 0.400 1 869 85 87 LYS HE2 H 3.048 0.020 1 870 85 87 LYS HE3 H 3.048 0.020 1 871 86 88 GLN N N 117.094 0.400 1 872 86 88 GLN H H 8.114 0.020 1 873 86 88 GLN CA C 54.200 0.400 1 874 86 88 GLN HA H 4.723 0.020 1 875 86 88 GLN CB C 34.711 0.400 1 876 86 88 GLN HB2 H 2.148 0.020 2 877 86 88 GLN HB3 H 1.730 0.020 2 878 86 88 GLN CG C 34.711 0.400 1 879 86 88 GLN HG2 H 2.475 0.020 1 880 86 88 GLN HG3 H 2.475 0.020 1 881 86 88 GLN HE21 H 6.685 0.020 2 882 86 88 GLN HE22 H 7.333 0.020 2 883 87 89 ASN N N 122.228 0.400 1 884 87 89 ASN H H 8.687 0.020 1 885 87 89 ASN HA H 3.883 0.020 1 886 87 89 ASN CB C 39.147 0.400 1 887 87 89 ASN HB2 H 3.027 0.020 2 888 87 89 ASN HB3 H 2.802 0.020 2 889 87 89 ASN HD21 H 7.166 0.020 2 890 87 89 ASN HD22 H 7.877 0.020 2 891 88 90 PRO CD C 51.127 0.400 1 892 88 90 PRO CA C 66.501 0.400 1 893 88 90 PRO HA H 4.059 0.020 1 894 88 90 PRO CB C 32.473 0.400 1 895 88 90 PRO HB2 H 2.193 0.020 2 896 88 90 PRO HB3 H 2.095 0.020 2 897 88 90 PRO CG C 28.313 0.400 1 898 88 90 PRO HG2 H 1.964 0.020 1 899 88 90 PRO HG3 H 1.964 0.020 1 900 88 90 PRO HD2 H 3.888 0.020 1 901 88 90 PRO HD3 H 3.888 0.020 1 902 89 91 ALA N N 120.094 0.400 1 903 89 91 ALA H H 8.197 0.020 1 904 89 91 ALA CA C 55.550 0.400 1 905 89 91 ALA HA H 4.247 0.020 1 906 89 91 ALA HB H 1.464 0.020 1 907 89 91 ALA CB C 18.333 0.400 1 908 90 92 GLN N N 119.737 0.400 1 909 90 92 GLN H H 7.761 0.020 1 910 90 92 GLN CA C 58.645 0.400 1 911 90 92 GLN HA H 4.144 0.020 1 912 90 92 GLN CB C 29.225 0.400 1 913 90 92 GLN HB2 H 2.371 0.020 2 914 90 92 GLN HB3 H 2.281 0.020 2 915 90 92 GLN CG C 34.338 0.400 1 916 90 92 GLN HG2 H 2.464 0.020 1 917 90 92 GLN HG3 H 2.464 0.020 1 918 90 92 GLN HE21 H 6.921 0.020 2 919 90 92 GLN HE22 H 7.520 0.020 2 920 91 93 TYR N N 120.787 0.400 1 921 91 93 TYR H H 6.329 0.020 1 922 91 93 TYR CA C 62.573 0.400 1 923 91 93 TYR HA H 4.068 0.020 1 924 91 93 TYR CB C 39.375 0.400 1 925 91 93 TYR HB2 H 3.023 0.020 2 926 91 93 TYR HB3 H 2.844 0.020 2 927 91 93 TYR HD1 H 6.902 0.020 1 928 91 93 TYR HE1 H 7.192 0.020 1 929 91 93 TYR HE2 H 7.192 0.020 1 930 91 93 TYR HD2 H 6.902 0.020 1 931 92 94 LEU N N 120.967 0.400 1 932 92 94 LEU H H 8.747 0.020 1 933 92 94 LEU CA C 58.006 0.400 1 934 92 94 LEU HA H 3.857 0.020 1 935 92 94 LEU CB C 41.457 0.400 1 936 92 94 LEU HB2 H 2.001 0.020 2 937 92 94 LEU HB3 H 1.789 0.020 2 938 92 94 LEU CG C 27.132 0.400 1 939 92 94 LEU HG H 1.996 0.020 1 940 92 94 LEU HD1 H 0.966 0.020 1 941 92 94 LEU HD2 H 0.966 0.020 1 942 92 94 LEU CD1 C 23.917 0.400 1 943 92 94 LEU CD2 C 23.917 0.400 1 944 93 95 ALA N N 117.649 0.400 1 945 93 95 ALA H H 7.512 0.020 1 946 93 95 ALA CA C 55.148 0.400 1 947 93 95 ALA HA H 4.035 0.020 1 948 93 95 ALA HB H 1.505 0.020 1 949 93 95 ALA CB C 18.778 0.400 1 950 94 96 GLN N N 113.780 0.400 1 951 94 96 GLN H H 7.432 0.020 1 952 94 96 GLN CA C 56.575 0.400 1 953 94 96 GLN HA H 4.219 0.020 1 954 94 96 GLN CB C 34.338 0.400 1 955 94 96 GLN HB2 H 2.172 0.020 1 956 94 96 GLN HB3 H 2.172 0.020 1 957 94 96 GLN CG C 30.252 0.400 1 958 94 96 GLN HG2 H 1.670 0.020 1 959 94 96 GLN HG3 H 1.670 0.020 1 960 95 97 HIS N N 117.536 0.400 1 961 95 97 HIS H H 7.858 0.020 1 962 95 97 HIS CA C 54.487 0.400 1 963 95 97 HIS HA H 4.991 0.020 1 964 95 97 HIS CB C 28.665 0.400 1 965 95 97 HIS HB2 H 3.213 0.020 2 966 95 97 HIS HB3 H 2.335 0.020 2 967 95 97 HIS HD2 H 6.718 0.020 1 968 96 98 GLU N N 123.037 0.400 1 969 96 98 GLU H H 8.060 0.020 1 970 96 98 GLU CA C 60.547 0.400 1 971 96 98 GLU HA H 3.856 0.020 1 972 96 98 GLU CB C 29.038 0.400 1 973 96 98 GLU HB2 H 2.094 0.020 1 974 96 98 GLU HB3 H 2.094 0.020 1 975 96 98 GLU CG C 35.271 0.400 1 976 96 98 GLU HG2 H 2.286 0.020 1 977 96 98 GLU HG3 H 2.286 0.020 1 978 97 99 GLN N N 117.694 0.400 1 979 97 99 GLN H H 8.734 0.020 1 980 97 99 GLN CA C 58.479 0.400 1 981 97 99 GLN HA H 4.039 0.020 1 982 97 99 GLN CB C 28.105 0.400 1 983 97 99 GLN HB2 H 2.105 0.020 1 984 97 99 GLN HB3 H 2.105 0.020 1 985 97 99 GLN CG C 34.147 0.400 1 986 97 99 GLN HG2 H 2.460 0.020 1 987 97 99 GLN HG3 H 2.460 0.020 1 988 98 100 LEU N N 120.737 0.400 1 989 98 100 LEU H H 7.724 0.020 1 990 98 100 LEU CA C 57.418 0.400 1 991 98 100 LEU HA H 4.233 0.020 1 992 98 100 LEU CB C 42.422 0.400 1 993 98 100 LEU HB2 H 1.856 0.020 2 994 98 100 LEU HB3 H 1.703 0.020 2 995 98 100 LEU CG C 27.462 0.400 1 996 98 100 LEU HG H 2.416 0.020 1 997 98 100 LEU HD1 H 0.971 0.020 1 998 98 100 LEU HD2 H 0.971 0.020 1 999 98 100 LEU CD1 C 25.183 0.400 1 1000 98 100 LEU CD2 C 25.183 0.400 1 1001 99 101 LEU N N 117.769 0.400 1 1002 99 101 LEU H H 7.700 0.020 1 1003 99 101 LEU CA C 56.319 0.400 1 1004 99 101 LEU HA H 4.217 0.020 1 1005 99 101 LEU CB C 42.486 0.400 1 1006 99 101 LEU HB2 H 1.858 0.020 2 1007 99 101 LEU HB3 H 1.709 0.020 2 1008 99 101 LEU CG C 27.588 0.400 1 1009 99 101 LEU HD1 H 0.891 0.020 1 1010 99 101 LEU HD2 H 0.891 0.020 1 1011 99 101 LEU CD1 C 25.556 0.400 1 1012 99 101 LEU CD2 C 25.556 0.400 1 1013 100 102 LEU N N 115.599 0.400 1 1014 100 102 LEU H H 7.616 0.020 1 1015 100 102 LEU CA C 54.916 0.400 1 1016 100 102 LEU HA H 4.293 0.020 1 1017 100 102 LEU CB C 42.422 0.400 1 1018 100 102 LEU HB2 H 1.721 0.020 1 1019 100 102 LEU HB3 H 1.721 0.020 1 1020 100 102 LEU CG C 27.453 0.400 1 1021 100 102 LEU HG H 1.626 0.020 1 1022 100 102 LEU HD1 H 0.859 0.020 1 1023 100 102 LEU HD2 H 0.859 0.020 1 1024 100 102 LEU CD1 C 24.034 0.400 1 1025 100 102 LEU CD2 C 25.609 0.400 1 1026 101 103 ASP N N 120.217 0.400 1 1027 101 103 ASP H H 7.879 0.020 1 1028 101 103 ASP CA C 55.246 0.400 1 1029 101 103 ASP HA H 4.562 0.020 1 1030 101 103 ASP CB C 41.676 0.400 1 1031 101 103 ASP HB2 H 2.792 0.020 1 1032 101 103 ASP HB3 H 2.792 0.020 1 1033 102 104 ALA N N 127.688 0.400 1 1034 102 104 ALA H H 8.060 0.020 1 1035 102 104 ALA CA C 52.352 0.400 1 1036 102 104 ALA HA H 4.487 0.020 1 1037 102 104 ALA HB H 1.438 0.020 1 1038 102 104 ALA CB C 20.146 0.400 1 1039 103 105 SER N N 122.191 0.400 1 1040 103 105 SER H H 8.058 0.020 1 1041 103 105 SER CA C 61.015 0.400 1 1042 103 105 SER HA H 4.217 0.020 1 1043 103 105 SER HB2 H 3.883 0.020 1 1044 103 105 SER HB3 H 3.883 0.020 1 stop_ save_