data_7259 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the BRCT domain from human polymerase reveals homology with the TdT BRCT domain ; _BMRB_accession_number 7259 _BMRB_flat_file_name bmr7259.str _Entry_type original _Submission_date 2006-08-10 _Accession_date 2006-08-17 _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 DeRose E. F. . 2 Clarkson M. W. . 3 Gilmore S. A. . 4 Ramsden D. A. . 5 Mueller G. A. . 6 London R. E. . 7 Lee A. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 531 "13C chemical shifts" 413 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-11-21 original author . stop_ _Original_release_date 2007-11-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of Polymerase mu's BRCT Domain Reveals an Element Essential for Its Role in Nonhomologous End Joining.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17915942 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 DeRose E. F. . 2 Clarkson M. W. . 3 Gilmore S. A. . 4 Galban C. J. . 5 Tripathy A. . . 6 Havener J. M. . 7 Mueller G. A. . 8 Ramsden D. A. . 9 London R. E. . 10 Lee A. L. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 46 _Journal_issue 43 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12100 _Page_last 12110 _Year 2007 _Details . loop_ _Keyword 'alpha-beta-alpha sandwich' 'BRCT domain' stop_ save_ ################################## # Molecular system description # ################################## save_system_polymerase_mu_BRCT_domain _Saveframe_category molecular_system _Mol_system_name 'DNA polymerase mu (E.C.2.7.7.7)' _Abbreviation_common 'DNA polymerase mu' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DNA polymerase mu' $polymerase_mu_BRCT_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_polymerase_mu_BRCT_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'DNA polymerase mu (E.C.2.7.7.7)' _Abbreviation_common 'DNA polymerase mu' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; GTPPSTRFPGVAIYLVEPRM GRSRRAFLTGLARSKGFRVL DACSSEATHVVMEETSAEEA VSWQERRMAAAPPGCTPPAL LDISWLTESLGAGQPVPVEC RHRLE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 THR 3 PRO 4 PRO 5 SER 6 THR 7 ARG 8 PHE 9 PRO 10 GLY 11 VAL 12 ALA 13 ILE 14 TYR 15 LEU 16 VAL 17 GLU 18 PRO 19 ARG 20 MET 21 GLY 22 ARG 23 SER 24 ARG 25 ARG 26 ALA 27 PHE 28 LEU 29 THR 30 GLY 31 LEU 32 ALA 33 ARG 34 SER 35 LYS 36 GLY 37 PHE 38 ARG 39 VAL 40 LEU 41 ASP 42 ALA 43 CYS 44 SER 45 SER 46 GLU 47 ALA 48 THR 49 HIS 50 VAL 51 VAL 52 MET 53 GLU 54 GLU 55 THR 56 SER 57 ALA 58 GLU 59 GLU 60 ALA 61 VAL 62 SER 63 TRP 64 GLN 65 GLU 66 ARG 67 ARG 68 MET 69 ALA 70 ALA 71 ALA 72 PRO 73 PRO 74 GLY 75 CYS 76 THR 77 PRO 78 PRO 79 ALA 80 LEU 81 LEU 82 ASP 83 ILE 84 SER 85 TRP 86 LEU 87 THR 88 GLU 89 SER 90 LEU 91 GLY 92 ALA 93 GLY 94 GLN 95 PRO 96 VAL 97 PRO 98 VAL 99 GLU 100 CYS 101 ARG 102 HIS 103 ARG 104 LEU 105 GLU 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 2DUN "Solution Structure Of Brct Domain Of Dna Polymerase Mu" 100.00 133 97.14 98.10 7.35e-65 PDB 2HTF "The Solution Structure Of The Brct Domain From Human Polymerase Reveals Homology With The Tdt Brct Domain" 100.00 105 100.00 100.00 4.98e-68 DBJ BAB14353 "unnamed protein product [Homo sapiens]" 99.05 242 100.00 100.00 6.13e-66 DBJ BAF84327 "unnamed protein product [Homo sapiens]" 99.05 270 100.00 100.00 1.47e-65 DBJ BAG57686 "unnamed protein product [Homo sapiens]" 99.05 237 100.00 100.00 2.29e-66 EMBL CAB65075 "DNA polymerase mu [Homo sapiens]" 99.05 494 100.00 100.00 2.57e-63 GB AAF26284 "DNA polymerase mu [Homo sapiens]" 99.05 494 100.00 100.00 2.57e-63 GB AAH26306 "POLM protein [Homo sapiens]" 99.05 270 100.00 100.00 1.47e-65 GB AAH49202 "POLM protein [Homo sapiens]" 99.05 508 100.00 100.00 5.34e-62 GB AAH62590 "POLM protein [Homo sapiens]" 99.05 457 100.00 100.00 7.23e-63 GB AAW65376 "polymerase (DNA directed), mu [Homo sapiens]" 99.05 494 100.00 100.00 2.57e-63 REF NP_001271259 "DNA-directed DNA/RNA polymerase mu isoform 2 [Homo sapiens]" 99.05 508 100.00 100.00 5.34e-62 REF NP_001271260 "DNA-directed DNA/RNA polymerase mu isoform 3 [Homo sapiens]" 99.05 457 100.00 100.00 7.23e-63 REF NP_037416 "DNA-directed DNA/RNA polymerase mu isoform 1 [Homo sapiens]" 99.05 494 100.00 100.00 2.57e-63 REF XP_001142751 "PREDICTED: DNA-directed DNA/RNA polymerase mu isoform X8 [Pan troglodytes]" 99.05 457 98.08 98.08 4.48e-61 REF XP_001142835 "PREDICTED: DNA-directed DNA/RNA polymerase mu isoform X4 [Pan troglodytes]" 99.05 494 98.08 98.08 1.95e-61 SP Q9NP87 "RecName: Full=DNA-directed DNA/RNA polymerase mu; Short=Pol Mu; AltName: Full=Terminal transferase [Homo sapiens]" 99.05 494 100.00 100.00 2.57e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $polymerase_mu_BRCT_domain 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 $polymerase_mu_BRCT_domain '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 $polymerase_mu_BRCT_domain 1 mM '[U-13C; U-15N]' d-Tris 25 mM . KCl 50 mM . NaN3 0.02 % . DTT 5 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version '1.1C, VNMRJ 1.1C' loop_ _Task collection stop_ _Details Varian save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version '2003, 2004' loop_ _Task processing stop_ _Details 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer, and Bax' save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Task processing stop_ _Details 'Johnson and Blevins' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Task 'structure solution' stop_ _Details 'Guentert, Mumenthaler, Herrmann, and Wuthrich' save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.0a loop_ _Task refinement stop_ _Details 'Habeck, Rieping, Linge, and Nilges' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . 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' 50 . mM pH 7.9 . n/a pressure 1 . atm temperature 283 . 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_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 'DNA polymerase mu' _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 . 2 THR HA H 4.645 0.03 1 2 . 2 THR HB H 4.110 0.03 1 3 . 2 THR HG2 H 1.301 0.03 1 4 . 2 THR CA C 60.178 0.3 1 5 . 2 THR CB C 69.969 0.3 1 6 . 2 THR CG2 C 21.665 0.3 1 7 . 2 THR N N 116.629 0.3 1 8 . 3 PRO HA H 4.754 0.03 1 9 . 3 PRO HB2 H 1.910 0.03 2 10 . 3 PRO HB3 H 2.404 0.03 2 11 . 3 PRO HG2 H 2.069 0.03 1 12 . 3 PRO HG3 H 2.069 0.03 1 13 . 3 PRO HD2 H 3.751 0.03 2 14 . 3 PRO HD3 H 3.972 0.03 2 15 . 3 PRO CA C 61.639 0.3 1 16 . 3 PRO CB C 30.902 0.3 1 17 . 3 PRO CG C 27.447 0.3 1 18 . 3 PRO CD C 51.237 0.3 1 19 . 3 PRO N N 141.581 0.3 1 20 . 4 PRO HA H 4.497 0.03 1 21 . 4 PRO HB2 H 1.963 0.03 2 22 . 4 PRO HB3 H 2.331 0.03 2 23 . 4 PRO HG2 H 2.054 0.03 1 24 . 4 PRO HG3 H 2.054 0.03 1 25 . 4 PRO HD2 H 3.679 0.03 2 26 . 4 PRO HD3 H 3.847 0.03 2 27 . 4 PRO C C 176.898 0.3 1 28 . 4 PRO CA C 62.846 0.3 1 29 . 4 PRO CB C 32.092 0.3 1 30 . 4 PRO CG C 27.493 0.3 1 31 . 4 PRO CD C 50.502 0.3 1 32 . 4 PRO N N 135.668 0.3 1 33 . 5 SER H H 8.590 0.03 1 34 . 5 SER HA H 4.450 0.03 1 35 . 5 SER HB2 H 3.867 0.03 1 36 . 5 SER HB3 H 3.867 0.03 1 37 . 5 SER C C 174.601 0.3 1 38 . 5 SER CA C 58.224 0.3 1 39 . 5 SER CB C 63.634 0.3 1 40 . 5 SER N N 115.687 0.3 1 41 . 6 THR H H 8.161 0.03 1 42 . 6 THR HA H 4.395 0.03 1 43 . 6 THR HB H 4.229 0.03 1 44 . 6 THR HG2 H 1.124 0.03 1 45 . 6 THR C C 173.569 0.3 1 46 . 6 THR CA C 60.924 0.3 1 47 . 6 THR CB C 69.563 0.3 1 48 . 6 THR CG2 C 20.293 0.3 1 49 . 6 THR N N 116.391 0.3 1 50 . 7 ARG H H 8.318 0.03 1 51 . 7 ARG HA H 3.991 0.03 1 52 . 7 ARG HB2 H 1.086 0.03 1 53 . 7 ARG HB3 H 1.086 0.03 1 54 . 7 ARG HG2 H 1.206 0.03 1 55 . 7 ARG HG3 H 1.206 0.03 1 56 . 7 ARG HD2 H 3.010 0.03 1 57 . 7 ARG HD3 H 3.010 0.03 1 58 . 7 ARG C C 175.498 0.3 1 59 . 7 ARG CA C 57.258 0.3 1 60 . 7 ARG CB C 30.757 0.3 1 61 . 7 ARG CG C 27.051 0.3 1 62 . 7 ARG CD C 43.273 0.3 1 63 . 7 ARG N N 124.777 0.3 1 64 . 8 PHE H H 8.189 0.03 1 65 . 8 PHE HA H 5.115 0.03 1 66 . 8 PHE HB2 H 3.017 0.03 2 67 . 8 PHE HB3 H 3.174 0.03 2 68 . 8 PHE HD1 H 6.954 0.03 1 69 . 8 PHE HD2 H 6.954 0.03 1 70 . 8 PHE HE1 H 6.901 0.03 1 71 . 8 PHE HE2 H 6.901 0.03 1 72 . 8 PHE CA C 53.953 0.3 1 73 . 8 PHE CB C 37.625 0.3 1 74 . 8 PHE CD1 C 132.770 0.3 1 75 . 8 PHE CD2 C 132.770 0.3 1 76 . 8 PHE CE1 C 130.850 0.3 1 77 . 8 PHE CE2 C 130.850 0.3 1 78 . 8 PHE N N 117.886 0.3 2 79 . 9 PRO HA H 4.285 0.03 1 80 . 9 PRO HB2 H 2.070 0.03 2 81 . 9 PRO HB3 H 2.300 0.03 2 82 . 9 PRO HG2 H 1.996 0.03 1 83 . 9 PRO HG3 H 1.996 0.03 1 84 . 9 PRO C C 178.158 0.3 1 85 . 9 PRO CA C 63.864 0.3 1 86 . 9 PRO CB C 31.877 0.3 1 87 . 9 PRO CG C 27.512 0.3 1 88 . 9 PRO N N 135.397 0.3 1 89 . 10 GLY H H 8.890 0.03 1 90 . 10 GLY HA2 H 4.041 0.03 2 91 . 10 GLY HA3 H 3.956 0.03 2 92 . 10 GLY C C 173.591 0.3 1 93 . 10 GLY CA C 45.392 0.3 1 94 . 10 GLY N N 109.437 0.3 1 95 . 11 VAL H H 7.518 0.03 1 96 . 11 VAL HA H 4.523 0.03 1 97 . 11 VAL HB H 2.217 0.03 1 98 . 11 VAL HG1 H 0.833 0.03 2 99 . 11 VAL HG2 H 0.515 0.03 2 100 . 11 VAL C C 175.525 0.3 1 101 . 11 VAL CA C 61.623 0.3 1 102 . 11 VAL CB C 33.043 0.3 1 103 . 11 VAL CG1 C 20.912 0.3 1 104 . 11 VAL CG2 C 20.056 0.3 1 105 . 11 VAL N N 120.707 0.3 1 106 . 12 ALA H H 9.966 0.03 1 107 . 12 ALA HB H 1.469 0.03 1 108 . 12 ALA C C 175.497 0.3 1 109 . 12 ALA CA C 52.078 0.3 1 110 . 12 ALA CB C 20.307 0.3 1 111 . 12 ALA N N 135.199 0.3 1 112 . 13 ILE H H 8.875 0.03 1 113 . 13 ILE HA H 5.253 0.03 1 114 . 13 ILE HB H 1.898 0.03 1 115 . 13 ILE HG12 H 1.778 0.03 1 116 . 13 ILE HG13 H 1.778 0.03 1 117 . 13 ILE HG2 H 0.901 0.03 1 118 . 13 ILE HD1 H 0.809 0.03 1 119 . 13 ILE C C 174.163 0.3 1 120 . 13 ILE CA C 60.528 0.3 1 121 . 13 ILE CB C 40.884 0.3 1 122 . 13 ILE CG1 C 29.122 0.3 1 123 . 13 ILE CG2 C 18.262 0.3 1 124 . 13 ILE CD1 C 14.980 0.3 1 125 . 13 ILE N N 126.065 0.3 1 126 . 14 TYR H H 9.084 0.03 1 127 . 14 TYR HA H 4.921 0.03 1 128 . 14 TYR HB2 H 2.873 0.03 1 129 . 14 TYR HB3 H 2.873 0.03 1 130 . 14 TYR HD1 H 7.007 0.03 1 131 . 14 TYR HD2 H 7.007 0.03 1 132 . 14 TYR HE1 H 6.776 0.03 1 133 . 14 TYR HE2 H 6.776 0.03 1 134 . 14 TYR C C 172.555 0.3 1 135 . 14 TYR CA C 57.616 0.3 1 136 . 14 TYR CB C 42.981 0.3 1 137 . 14 TYR CD1 C 132.836 0.3 1 138 . 14 TYR CD2 C 132.836 0.3 1 139 . 14 TYR CE1 C 118.749 0.3 1 140 . 14 TYR CE2 C 118.749 0.3 1 141 . 14 TYR N N 126.446 0.3 1 142 . 15 LEU H H 8.751 0.03 1 143 . 15 LEU HA H 4.555 0.03 1 144 . 15 LEU HB2 H 1.421 0.03 1 145 . 15 LEU HB3 H 1.421 0.03 1 146 . 15 LEU HG H 1.003 0.03 1 147 . 15 LEU HD1 H 0.691 0.03 1 148 . 15 LEU HD2 H 0.691 0.03 1 149 . 15 LEU C C 174.707 0.3 1 150 . 15 LEU CA C 53.611 0.3 1 151 . 15 LEU CB C 42.283 0.3 1 152 . 15 LEU CD1 C 25.932 0.3 1 153 . 15 LEU CD2 C 25.932 0.3 1 154 . 15 LEU N N 129.091 0.3 1 155 . 16 VAL H H 8.243 0.03 1 156 . 16 VAL HA H 3.659 0.03 1 157 . 16 VAL HB H 1.910 0.03 1 158 . 16 VAL HG1 H 0.362 0.03 2 159 . 16 VAL HG2 H 0.812 0.03 2 160 . 16 VAL C C 175.346 0.3 1 161 . 16 VAL CA C 63.392 0.3 1 162 . 16 VAL CB C 31.829 0.3 1 163 . 16 VAL CG1 C 23.191 0.3 2 164 . 16 VAL CG2 C 21.611 0.3 2 165 . 16 VAL N N 125.188 0.3 1 166 . 17 GLU H H 9.009 0.03 1 167 . 17 GLU CA C 61.434 0.3 1 168 . 17 GLU CB C 28.990 0.3 1 169 . 17 GLU N N 127.844 0.3 1 170 . 18 PRO HA H 4.334 0.03 1 171 . 18 PRO HB2 H 1.799 0.03 2 172 . 18 PRO HB3 H 2.316 0.03 2 173 . 18 PRO HG2 H 2.161 0.03 1 174 . 18 PRO HG3 H 2.161 0.03 1 175 . 18 PRO C C 177.283 0.3 1 176 . 18 PRO CA C 66.188 0.3 1 177 . 18 PRO CB C 30.301 0.3 1 178 . 18 PRO CG C 28.345 0.3 1 179 . 19 ARG H H 8.595 0.03 1 180 . 19 ARG C C 174.924 0.3 1 181 . 19 ARG CA C 60.448 0.3 1 182 . 19 ARG CB C 28.202 0.3 1 183 . 19 ARG CD C 42.762 0.3 1 184 . 19 ARG N N 117.613 0.3 1 185 . 20 MET H H 8.052 0.03 1 186 . 20 MET HA H 4.459 0.03 1 187 . 20 MET HB2 H 2.374 0.03 1 188 . 20 MET HB3 H 2.374 0.03 1 189 . 20 MET HG2 H 2.797 0.03 1 190 . 20 MET HG3 H 2.797 0.03 1 191 . 20 MET HE H 1.895 0.03 1 192 . 20 MET C C 177.474 0.3 1 193 . 20 MET CA C 57.504 0.3 1 194 . 20 MET CB C 35.767 0.3 1 195 . 20 MET CG C 30.887 0.3 1 196 . 20 MET CE C 15.413 0.3 1 197 . 20 MET N N 121.335 0.3 1 198 . 21 GLY H H 8.687 0.03 1 199 . 21 GLY HA2 H 3.805 0.03 2 200 . 21 GLY HA3 H 4.568 0.03 2 201 . 21 GLY C C 173.969 0.3 1 202 . 21 GLY CA C 43.949 0.3 1 203 . 21 GLY N N 106.781 0.3 1 204 . 22 ARG H H 8.617 0.03 1 205 . 22 ARG HA H 3.896 0.03 1 206 . 22 ARG HB2 H 1.868 0.03 2 207 . 22 ARG HB3 H 1.946 0.03 2 208 . 22 ARG HG2 H 1.647 0.03 2 209 . 22 ARG HG3 H 1.741 0.03 2 210 . 22 ARG HD2 H 3.269 0.03 1 211 . 22 ARG HD3 H 3.269 0.03 1 212 . 22 ARG CA C 60.492 0.3 1 213 . 22 ARG CG C 27.167 0.3 1 214 . 22 ARG CD C 43.392 0.3 1 215 . 22 ARG N N 122.981 0.3 1 216 . 23 SER HA H 4.297 0.03 1 217 . 23 SER HB2 H 3.919 0.03 1 218 . 23 SER HB3 H 3.919 0.03 1 219 . 23 SER C C 177.455 0.3 1 220 . 23 SER CA C 61.953 0.3 1 221 . 23 SER CB C 61.894 0.3 1 222 . 24 ARG H H 8.662 0.03 1 223 . 24 ARG HA H 4.244 0.03 1 224 . 24 ARG HB2 H 1.833 0.03 1 225 . 24 ARG HB3 H 1.833 0.03 1 226 . 24 ARG HG2 H 1.524 0.03 1 227 . 24 ARG HG3 H 1.524 0.03 1 228 . 24 ARG HD2 H 3.237 0.03 1 229 . 24 ARG HD3 H 3.237 0.03 1 230 . 24 ARG HE H 9.858 0.03 1 231 . 24 ARG C C 177.428 0.3 1 232 . 24 ARG CA C 58.932 0.3 1 233 . 24 ARG CB C 29.561 0.3 1 234 . 24 ARG CG C 26.911 0.3 1 235 . 24 ARG CD C 42.843 0.3 1 236 . 24 ARG N N 126.430 0.3 1 237 . 24 ARG NE N 118.778 0.3 1 238 . 25 ARG H H 8.351 0.03 1 239 . 25 ARG HA H 4.010 0.03 1 240 . 25 ARG HB2 H 1.516 0.03 1 241 . 25 ARG HB3 H 1.516 0.03 1 242 . 25 ARG HG2 H 1.356 0.03 1 243 . 25 ARG HG3 H 1.356 0.03 1 244 . 25 ARG HD2 H 3.302 0.03 1 245 . 25 ARG HD3 H 3.302 0.03 1 246 . 25 ARG C C 179.930 0.3 1 247 . 25 ARG CA C 60.024 0.3 1 248 . 25 ARG CB C 30.606 0.3 1 249 . 25 ARG CG C 27.565 0.3 1 250 . 25 ARG CD C 43.639 0.3 1 251 . 25 ARG N N 119.568 0.3 1 252 . 26 ALA H H 8.296 0.03 1 253 . 26 ALA HA H 4.223 0.03 1 254 . 26 ALA HB H 1.590 0.03 1 255 . 26 ALA C C 180.424 0.3 1 256 . 26 ALA CA C 55.541 0.3 1 257 . 26 ALA CB C 17.841 0.3 1 258 . 26 ALA N N 124.598 0.3 1 259 . 27 PHE H H 8.413 0.03 1 260 . 27 PHE HA H 4.340 0.03 1 261 . 27 PHE HB2 H 3.265 0.03 2 262 . 27 PHE HB3 H 3.411 0.03 2 263 . 27 PHE HD1 H 7.215 0.03 1 264 . 27 PHE HD2 H 7.215 0.03 1 265 . 27 PHE HE1 H 7.323 0.03 1 266 . 27 PHE HE2 H 7.323 0.03 1 267 . 27 PHE C C 178.462 0.3 1 268 . 27 PHE CA C 60.843 0.3 1 269 . 27 PHE CB C 39.230 0.3 1 270 . 27 PHE CD1 C 131.798 0.3 1 271 . 27 PHE CD2 C 131.798 0.3 1 272 . 27 PHE CE1 C 131.646 0.3 1 273 . 27 PHE CE2 C 131.646 0.3 1 274 . 27 PHE N N 122.470 0.3 1 275 . 28 LEU H H 8.947 0.03 1 276 . 28 LEU HA H 3.628 0.03 1 277 . 28 LEU HB2 H 1.855 0.03 1 278 . 28 LEU HB3 H 1.855 0.03 1 279 . 28 LEU HG H 0.845 0.03 1 280 . 28 LEU HD1 H 0.768 0.03 2 281 . 28 LEU HD2 H 1.017 0.03 2 282 . 28 LEU C C 178.766 0.3 1 283 . 28 LEU CA C 57.456 0.3 1 284 . 28 LEU CB C 42.970 0.3 1 285 . 28 LEU CG C 26.956 0.3 1 286 . 28 LEU CD1 C 21.684 0.3 1 287 . 28 LEU CD2 C 21.684 0.3 1 288 . 28 LEU N N 120.197 0.3 1 289 . 29 THR H H 8.104 0.03 1 290 . 29 THR HA H 3.601 0.03 1 291 . 29 THR HG2 H 1.116 0.03 1 292 . 29 THR C C 175.874 0.3 1 293 . 29 THR CA C 68.261 0.3 1 294 . 29 THR CG2 C 20.016 0.3 1 295 . 29 THR N N 116.597 0.3 1 296 . 30 GLY H H 7.901 0.03 1 297 . 30 GLY HA2 H 3.795 0.03 2 298 . 30 GLY HA3 H 3.973 0.03 2 299 . 30 GLY C C 177.075 0.3 1 300 . 30 GLY CA C 47.233 0.3 1 301 . 30 GLY N N 107.851 0.3 1 302 . 31 LEU H H 7.824 0.03 1 303 . 31 LEU HA H 3.991 0.03 1 304 . 31 LEU HB2 H 1.315 0.03 1 305 . 31 LEU HB3 H 1.315 0.03 1 306 . 31 LEU HG H 1.251 0.03 1 307 . 31 LEU HD1 H 0.697 0.03 1 308 . 31 LEU HD2 H 0.697 0.03 1 309 . 31 LEU C C 179.980 0.3 1 310 . 31 LEU CA C 57.258 0.3 1 311 . 31 LEU CB C 42.162 0.3 1 312 . 31 LEU CG C 26.803 0.3 1 313 . 31 LEU CD1 C 23.913 0.3 1 314 . 31 LEU CD2 C 23.913 0.3 1 315 . 31 LEU N N 123.732 0.3 1 316 . 32 ALA H H 8.717 0.03 1 317 . 32 ALA HA H 3.688 0.03 1 318 . 32 ALA HB H 1.235 0.03 1 319 . 32 ALA C C 180.513 0.3 1 320 . 32 ALA CA C 55.040 0.3 1 321 . 32 ALA CB C 17.221 0.3 1 322 . 32 ALA N N 121.501 0.3 1 323 . 33 ARG H H 8.785 0.03 1 324 . 33 ARG HA H 4.636 0.03 1 325 . 33 ARG HB2 H 2.053 0.03 1 326 . 33 ARG HB3 H 2.053 0.03 1 327 . 33 ARG HG2 H 1.913 0.03 1 328 . 33 ARG HG3 H 1.913 0.03 1 329 . 33 ARG HD2 H 3.185 0.03 1 330 . 33 ARG HD3 H 3.185 0.03 1 331 . 33 ARG C C 181.450 0.3 1 332 . 33 ARG CA C 60.021 0.3 1 333 . 33 ARG CB C 29.708 0.3 1 334 . 33 ARG CG C 29.745 0.3 1 335 . 33 ARG CD C 43.710 0.3 1 336 . 33 ARG N N 119.204 0.3 1 337 . 34 SER H H 8.245 0.03 1 338 . 34 SER HA H 4.369 0.03 1 339 . 34 SER HB2 H 4.066 0.03 1 340 . 34 SER HB3 H 4.066 0.03 1 341 . 34 SER C C 175.275 0.3 1 342 . 34 SER CA C 61.717 0.3 1 343 . 34 SER CB C 62.659 0.3 1 344 . 34 SER N N 117.470 0.3 1 345 . 35 LYS H H 7.319 0.03 1 346 . 35 LYS HA H 4.538 0.03 1 347 . 35 LYS HB2 H 2.211 0.03 1 348 . 35 LYS HB3 H 2.211 0.03 1 349 . 35 LYS HG2 H 1.547 0.03 1 350 . 35 LYS HG3 H 1.547 0.03 1 351 . 35 LYS HD2 H 1.738 0.03 1 352 . 35 LYS HD3 H 1.738 0.03 1 353 . 35 LYS HE2 H 2.822 0.03 2 354 . 35 LYS HE3 H 3.040 0.03 2 355 . 35 LYS C C 175.723 0.3 1 356 . 35 LYS CA C 55.580 0.3 1 357 . 35 LYS CB C 33.106 0.3 1 358 . 35 LYS CG C 25.860 0.3 1 359 . 35 LYS CD C 29.402 0.3 1 360 . 35 LYS CE C 42.312 0.3 1 361 . 35 LYS N N 119.910 0.3 1 362 . 36 GLY H H 7.880 0.03 1 363 . 36 GLY HA2 H 3.857 0.03 2 364 . 36 GLY HA3 H 4.141 0.03 2 365 . 36 GLY C C 174.716 0.3 1 366 . 36 GLY CA C 45.411 0.3 1 367 . 36 GLY N N 104.990 0.3 1 368 . 37 PHE H H 8.224 0.03 1 369 . 37 PHE HA H 4.716 0.03 1 370 . 37 PHE HB2 H 2.741 0.03 1 371 . 37 PHE HB3 H 2.741 0.03 1 372 . 37 PHE HD1 H 7.226 0.03 1 373 . 37 PHE HD2 H 7.226 0.03 1 374 . 37 PHE HE1 H 6.558 0.03 1 375 . 37 PHE HE2 H 6.558 0.03 1 376 . 37 PHE HZ H 6.260 0.03 1 377 . 37 PHE C C 174.969 0.3 1 378 . 37 PHE CA C 57.105 0.3 1 379 . 37 PHE CB C 38.809 0.3 1 380 . 37 PHE CD1 C 131.560 0.3 1 381 . 37 PHE CD2 C 131.560 0.3 1 382 . 37 PHE CE1 C 129.774 0.3 1 383 . 37 PHE CE2 C 129.774 0.3 1 384 . 37 PHE CZ C 127.807 0.3 1 385 . 37 PHE N N 119.639 0.3 1 386 . 38 ARG H H 10.119 0.03 1 387 . 38 ARG HA H 4.595 0.03 1 388 . 38 ARG HB2 H 1.767 0.03 1 389 . 38 ARG HB3 H 1.767 0.03 1 390 . 38 ARG HG2 H 1.432 0.03 1 391 . 38 ARG HG3 H 1.432 0.03 1 392 . 38 ARG HD2 H 3.284 0.03 1 393 . 38 ARG HD3 H 3.284 0.03 1 394 . 38 ARG C C 174.462 0.3 1 395 . 38 ARG CA C 55.897 0.3 1 396 . 38 ARG CB C 30.308 0.3 1 397 . 38 ARG CG C 27.876 0.3 1 398 . 38 ARG CD C 44.021 0.3 1 399 . 38 ARG N N 126.055 0.3 1 400 . 39 VAL H H 8.979 0.03 1 401 . 39 VAL HA H 4.983 0.03 1 402 . 39 VAL HB H 1.880 0.03 1 403 . 39 VAL HG1 H 0.881 0.03 1 404 . 39 VAL HG2 H 0.881 0.03 1 405 . 39 VAL C C 176.239 0.3 1 406 . 39 VAL CA C 60.335 0.3 1 407 . 39 VAL CB C 33.609 0.3 1 408 . 39 VAL CG1 C 22.277 0.3 2 409 . 39 VAL CG2 C 21.459 0.3 2 410 . 39 VAL N N 128.762 0.3 1 411 . 40 LEU H H 9.589 0.03 1 412 . 40 LEU HA H 4.555 0.03 1 413 . 40 LEU HB2 H 1.911 0.03 2 414 . 40 LEU HB3 H 2.134 0.03 2 415 . 40 LEU HD1 H 0.899 0.03 1 416 . 40 LEU HD2 H 0.899 0.03 1 417 . 40 LEU C C 176.301 0.3 1 418 . 40 LEU CA C 53.611 0.3 1 419 . 40 LEU CB C 42.970 0.3 1 420 . 40 LEU CG C 26.326 0.3 1 421 . 40 LEU CD1 C 22.157 0.3 1 422 . 40 LEU CD2 C 22.157 0.3 1 423 . 40 LEU N N 129.126 0.3 1 424 . 41 ASP H H 8.823 0.03 1 425 . 41 ASP HA H 4.648 0.03 1 426 . 41 ASP HB2 H 2.631 0.03 2 427 . 41 ASP HB3 H 2.897 0.03 2 428 . 41 ASP C C 175.496 0.3 1 429 . 41 ASP CA C 56.515 0.3 1 430 . 41 ASP CB C 41.665 0.3 1 431 . 41 ASP N N 121.632 0.3 1 432 . 42 ALA H H 7.931 0.03 1 433 . 42 ALA HA H 4.759 0.03 1 434 . 42 ALA HB H 1.367 0.03 1 435 . 42 ALA CA C 50.504 0.3 1 436 . 42 ALA CB C 21.373 0.3 1 437 . 42 ALA N N 120.505 0.3 1 438 . 45 SER HA H 4.283 0.03 1 439 . 45 SER HB2 H 3.928 0.03 2 440 . 45 SER HB3 H 4.112 0.03 2 441 . 45 SER C C 174.308 0.3 1 442 . 45 SER CA C 60.769 0.3 1 443 . 45 SER CB C 63.000 0.3 1 444 . 46 GLU H H 8.223 0.03 1 445 . 46 GLU HA H 4.165 0.03 1 446 . 46 GLU HB2 H 1.843 0.03 2 447 . 46 GLU HB3 H 2.024 0.03 2 448 . 46 GLU HG2 H 2.230 0.03 2 449 . 46 GLU HG3 H 2.311 0.03 2 450 . 46 GLU C C 176.296 0.3 1 451 . 46 GLU CA C 56.935 0.3 1 452 . 46 GLU CB C 30.527 0.3 1 453 . 46 GLU CG C 37.114 0.3 1 454 . 46 GLU N N 119.351 0.3 1 455 . 47 ALA H H 7.465 0.03 1 456 . 47 ALA HA H 4.027 0.03 1 457 . 47 ALA HB H 1.360 0.03 1 458 . 47 ALA C C 177.531 0.3 1 459 . 47 ALA CA C 53.837 0.3 1 460 . 47 ALA CB C 18.853 0.3 1 461 . 47 ALA N N 119.353 0.3 1 462 . 48 THR H H 9.479 0.03 1 463 . 48 THR HA H 4.497 0.03 1 464 . 48 THR HB H 4.424 0.03 1 465 . 48 THR HG2 H 1.408 0.03 1 466 . 48 THR C C 175.607 0.3 1 467 . 48 THR CA C 62.846 0.3 1 468 . 48 THR CB C 69.918 0.3 1 469 . 48 THR CG2 C 20.762 0.3 1 470 . 48 THR N N 114.170 0.3 1 471 . 49 HIS H H 7.883 0.03 1 472 . 49 HIS HA H 4.588 0.03 1 473 . 49 HIS HB2 H 2.075 0.03 2 474 . 49 HIS HB3 H 2.578 0.03 2 475 . 49 HIS C C 172.827 0.3 1 476 . 49 HIS CA C 56.648 0.3 1 477 . 49 HIS CB C 32.853 0.3 1 478 . 49 HIS N N 126.894 0.3 1 479 . 50 VAL H H 9.093 0.03 1 480 . 50 VAL HA H 4.982 0.03 1 481 . 50 VAL HB H 2.070 0.03 1 482 . 50 VAL HG1 H 0.494 0.03 2 483 . 50 VAL HG2 H 0.981 0.03 2 484 . 50 VAL C C 173.592 0.3 1 485 . 50 VAL CA C 61.429 0.3 1 486 . 50 VAL CB C 32.540 0.3 1 487 . 50 VAL CG1 C 22.756 0.3 1 488 . 50 VAL CG2 C 22.012 0.3 1 489 . 50 VAL N N 126.244 0.3 1 490 . 51 VAL H H 8.955 0.03 1 491 . 51 VAL HA H 4.983 0.03 1 492 . 51 VAL HB H 1.868 0.03 1 493 . 51 VAL HG1 H 0.963 0.03 1 494 . 51 VAL HG2 H 0.963 0.03 1 495 . 51 VAL C C 174.077 0.3 1 496 . 51 VAL CA C 60.335 0.3 1 497 . 51 VAL CB C 33.910 0.3 1 498 . 51 VAL CG1 C 22.118 0.3 1 499 . 51 VAL CG2 C 22.118 0.3 1 500 . 51 VAL N N 126.721 0.3 1 501 . 52 MET H H 8.857 0.03 1 502 . 52 MET HA H 4.677 0.03 1 503 . 52 MET HG2 H 2.075 0.03 1 504 . 52 MET HG3 H 2.075 0.03 1 505 . 52 MET HE H 2.088 0.03 1 506 . 52 MET C C 172.778 0.3 1 507 . 52 MET CA C 53.570 0.3 1 508 . 52 MET CB C 35.328 0.3 1 509 . 52 MET CG C 32.810 0.3 1 510 . 52 MET CE C 16.945 0.3 1 511 . 52 MET N N 124.005 0.3 1 512 . 53 GLU H H 9.188 0.03 1 513 . 53 GLU HA H 4.620 0.03 1 514 . 53 GLU HG2 H 2.268 0.03 1 515 . 53 GLU HG3 H 2.268 0.03 1 516 . 53 GLU C C 175.397 0.3 1 517 . 53 GLU CA C 54.765 0.3 1 518 . 53 GLU CB C 34.257 0.3 1 519 . 53 GLU CG C 37.418 0.3 1 520 . 53 GLU N N 121.730 0.3 1 521 . 54 GLU H H 9.823 0.03 1 522 . 54 GLU HA H 3.835 0.03 1 523 . 54 GLU HG2 H 2.294 0.03 2 524 . 54 GLU HG3 H 2.426 0.03 2 525 . 54 GLU C C 174.750 0.3 1 526 . 54 GLU CA C 57.041 0.3 1 527 . 54 GLU CB C 27.655 0.3 1 528 . 54 GLU CG C 36.889 0.3 1 529 . 54 GLU N N 124.040 0.3 1 530 . 55 THR H H 8.650 0.03 1 531 . 55 THR HA H 4.504 0.03 1 532 . 55 THR HB H 3.617 0.03 1 533 . 55 THR HG2 H 1.407 0.03 1 534 . 55 THR C C 173.388 0.3 1 535 . 55 THR CA C 62.370 0.3 1 536 . 55 THR CB C 71.327 0.3 1 537 . 55 THR CG2 C 20.772 0.3 1 538 . 55 THR N N 114.011 0.3 1 539 . 56 SER H H 9.111 0.03 1 540 . 56 SER HA H 4.448 0.03 1 541 . 56 SER HB2 H 4.058 0.03 2 542 . 56 SER HB3 H 4.422 0.03 2 543 . 56 SER C C 174.442 0.3 1 544 . 56 SER CA C 57.416 0.3 1 545 . 56 SER CB C 65.572 0.3 1 546 . 56 SER N N 124.089 0.3 1 547 . 57 ALA H H 9.064 0.03 1 548 . 57 ALA HA H 4.013 0.03 1 549 . 57 ALA HB H 1.431 0.03 1 550 . 57 ALA C C 179.491 0.3 1 551 . 57 ALA CA C 55.751 0.3 1 552 . 57 ALA CB C 17.914 0.3 1 553 . 57 ALA N N 123.443 0.3 1 554 . 58 GLU H H 8.634 0.03 1 555 . 58 GLU HA H 4.010 0.03 1 556 . 58 GLU HB2 H 1.993 0.03 2 557 . 58 GLU HB3 H 2.101 0.03 2 558 . 58 GLU HG2 H 2.360 0.03 1 559 . 58 GLU HG3 H 2.360 0.03 1 560 . 58 GLU C C 179.987 0.3 1 561 . 58 GLU CA C 60.024 0.3 1 562 . 58 GLU CB C 29.236 0.3 1 563 . 58 GLU CG C 36.764 0.3 1 564 . 58 GLU N N 116.181 0.3 1 565 . 59 GLU H H 7.882 0.03 1 566 . 59 GLU HA H 4.102 0.03 1 567 . 59 GLU HB2 H 1.956 0.03 1 568 . 59 GLU HB3 H 1.956 0.03 1 569 . 59 GLU HG2 H 2.363 0.03 1 570 . 59 GLU HG3 H 2.363 0.03 1 571 . 59 GLU C C 179.513 0.3 1 572 . 59 GLU CA C 58.684 0.3 1 573 . 59 GLU CB C 30.089 0.3 1 574 . 59 GLU CG C 37.044 0.3 1 575 . 59 GLU N N 120.813 0.3 1 576 . 60 ALA H H 8.798 0.03 1 577 . 60 ALA HA H 4.013 0.03 1 578 . 60 ALA HB H 1.604 0.03 1 579 . 60 ALA C C 179.020 0.3 1 580 . 60 ALA CA C 55.751 0.3 1 581 . 60 ALA CB C 19.680 0.3 1 582 . 60 ALA N N 125.968 0.3 1 583 . 61 VAL H H 8.455 0.03 1 584 . 61 VAL HA H 3.728 0.03 1 585 . 61 VAL HB H 2.185 0.03 1 586 . 61 VAL HG1 H 1.188 0.03 2 587 . 61 VAL HG2 H 1.023 0.03 2 588 . 61 VAL C C 179.080 0.3 1 589 . 61 VAL CA C 66.707 0.3 1 590 . 61 VAL CB C 31.868 0.3 1 591 . 61 VAL CG1 C 23.164 0.3 2 592 . 61 VAL CG2 C 21.329 0.3 2 593 . 61 VAL N N 118.009 0.3 1 594 . 62 SER H H 7.841 0.03 1 595 . 62 SER HA H 4.351 0.03 1 596 . 62 SER HB2 H 4.046 0.03 1 597 . 62 SER HB3 H 4.046 0.03 1 598 . 62 SER C C 176.646 0.3 1 599 . 62 SER CA C 61.714 0.3 1 600 . 62 SER CB C 62.670 0.3 1 601 . 62 SER N N 115.686 0.3 1 602 . 63 TRP H H 8.218 0.03 1 603 . 63 TRP HA H 3.957 0.03 1 604 . 63 TRP HB2 H 3.345 0.03 2 605 . 63 TRP HB3 H 3.847 0.03 2 606 . 63 TRP HD1 H 7.383 0.03 1 607 . 63 TRP HE1 H 10.425 0.03 1 608 . 63 TRP HZ2 H 7.448 0.03 1 609 . 63 TRP HZ3 H 6.954 0.03 1 610 . 63 TRP HH2 H 7.130 0.03 1 611 . 63 TRP C C 178.776 0.3 1 612 . 63 TRP CA C 62.590 0.3 1 613 . 63 TRP CB C 29.011 0.3 1 614 . 63 TRP CD1 C 127.222 0.3 1 615 . 63 TRP CZ2 C 114.217 0.3 1 616 . 63 TRP CZ3 C 121.463 0.3 1 617 . 63 TRP CH2 C 125.101 0.3 1 618 . 63 TRP N N 123.268 0.3 1 619 . 63 TRP NE1 N 129.641 0.3 1 620 . 64 GLN H H 8.513 0.03 1 621 . 64 GLN HA H 4.077 0.03 1 622 . 64 GLN HG2 H 2.361 0.03 2 623 . 64 GLN HG3 H 2.576 0.03 2 624 . 64 GLN HE21 H 6.596 0.03 2 625 . 64 GLN HE22 H 7.658 0.03 2 626 . 64 GLN C C 177.995 0.3 1 627 . 64 GLN CA C 58.718 0.3 1 628 . 64 GLN CB C 29.485 0.3 1 629 . 64 GLN CG C 32.866 0.3 1 630 . 64 GLN N N 121.416 0.3 1 631 . 64 GLN NE2 N 110.618 0.3 1 632 . 65 GLU H H 8.703 0.03 1 633 . 65 GLU HA H 3.980 0.03 1 634 . 65 GLU HB2 H 2.098 0.03 1 635 . 65 GLU HB3 H 2.098 0.03 1 636 . 65 GLU HG2 H 2.247 0.03 2 637 . 65 GLU HG3 H 2.501 0.03 2 638 . 65 GLU C C 179.820 0.3 1 639 . 65 GLU CA C 59.416 0.3 1 640 . 65 GLU CB C 29.411 0.3 1 641 . 65 GLU CG C 36.544 0.3 1 642 . 65 GLU N N 120.444 0.3 1 643 . 66 ARG H H 7.818 0.03 1 644 . 66 ARG HA H 4.030 0.03 1 645 . 66 ARG HB2 H 1.806 0.03 1 646 . 66 ARG HB3 H 1.806 0.03 1 647 . 66 ARG HG2 H 1.557 0.03 1 648 . 66 ARG HG3 H 1.557 0.03 1 649 . 66 ARG HD2 H 3.158 0.03 1 650 . 66 ARG HD3 H 3.158 0.03 1 651 . 66 ARG C C 178.893 0.3 1 652 . 66 ARG CA C 58.797 0.3 1 653 . 66 ARG CB C 30.195 0.3 1 654 . 66 ARG CG C 27.709 0.3 1 655 . 66 ARG CD C 43.433 0.3 1 656 . 66 ARG N N 118.434 0.3 1 657 . 67 ARG H H 7.645 0.03 1 658 . 67 ARG HA H 3.815 0.03 1 659 . 67 ARG HB2 H 0.920 0.03 2 660 . 67 ARG HB3 H 1.464 0.03 2 661 . 67 ARG HG2 H 1.161 0.03 1 662 . 67 ARG HG3 H 1.161 0.03 1 663 . 67 ARG HD2 H 2.661 0.03 2 664 . 67 ARG HD3 H 2.773 0.03 2 665 . 67 ARG C C 178.776 0.3 1 666 . 67 ARG CA C 58.038 0.3 1 667 . 67 ARG CB C 29.093 0.3 1 668 . 67 ARG CG C 26.158 0.3 1 669 . 67 ARG CD C 42.967 0.3 1 670 . 67 ARG N N 119.958 0.3 1 671 . 68 MET H H 8.341 0.03 1 672 . 68 MET HA H 4.197 0.03 1 673 . 68 MET HB2 H 2.108 0.03 1 674 . 68 MET HB3 H 2.108 0.03 1 675 . 68 MET HG2 H 2.581 0.03 2 676 . 68 MET HG3 H 2.681 0.03 2 677 . 68 MET HE H 2.024 0.03 1 678 . 68 MET C C 177.957 0.3 1 679 . 68 MET CA C 56.687 0.3 1 680 . 68 MET CB C 31.523 0.3 1 681 . 68 MET CG C 32.060 0.3 1 682 . 68 MET CE C 16.545 0.3 1 683 . 68 MET N N 117.836 0.3 1 684 . 69 ALA H H 7.702 0.03 1 685 . 69 ALA HA H 4.179 0.03 1 686 . 69 ALA HB H 1.431 0.03 1 687 . 69 ALA C C 178.059 0.3 1 688 . 69 ALA CA C 53.972 0.3 1 689 . 69 ALA CB C 18.193 0.3 1 690 . 69 ALA N N 121.663 0.3 1 691 . 70 ALA H H 7.485 0.03 1 692 . 70 ALA HA H 4.428 0.03 1 693 . 70 ALA HB H 1.364 0.03 1 694 . 70 ALA C C 176.760 0.3 1 695 . 70 ALA CA C 51.526 0.3 1 696 . 70 ALA CB C 19.416 0.3 1 697 . 70 ALA N N 119.282 0.3 1 698 . 71 ALA H H 7.601 0.03 1 699 . 71 ALA HA H 4.584 0.03 1 700 . 71 ALA HB H 1.385 0.03 1 701 . 71 ALA CA C 50.491 0.3 1 702 . 71 ALA CB C 18.557 0.3 1 703 . 71 ALA N N 124.527 0.3 1 704 . 72 PRO HB2 H 1.889 0.03 2 705 . 72 PRO HB3 H 2.399 0.03 2 706 . 72 PRO HD2 H 3.590 0.03 2 707 . 72 PRO HD3 H 3.890 0.03 2 708 . 72 PRO CB C 30.693 0.3 1 709 . 72 PRO CD C 50.494 0.3 1 710 . 73 PRO HA H 4.405 0.03 1 711 . 73 PRO HB2 H 2.083 0.03 2 712 . 73 PRO HB3 H 2.338 0.03 2 713 . 73 PRO HG2 H 1.906 0.03 1 714 . 73 PRO HG3 H 1.906 0.03 1 715 . 73 PRO C C 178.114 0.3 1 716 . 73 PRO CA C 63.567 0.3 1 717 . 73 PRO CB C 31.688 0.3 1 718 . 73 PRO CG C 27.734 0.3 1 719 . 73 PRO N N 135.480 0.3 1 720 . 74 GLY H H 8.885 0.03 1 721 . 74 GLY HA2 H 3.771 0.03 2 722 . 74 GLY HA3 H 4.145 0.03 2 723 . 74 GLY C C 174.523 0.3 1 724 . 74 GLY CA C 45.377 0.3 1 725 . 74 GLY N N 110.729 0.3 1 726 . 75 CYS H H 7.686 0.03 1 727 . 75 CYS HB2 H 2.924 0.03 1 728 . 75 CYS HB3 H 2.924 0.03 1 729 . 75 CYS C C 174.682 0.3 1 730 . 75 CYS CA C 58.825 0.3 1 731 . 75 CYS CB C 28.129 0.3 1 732 . 75 CYS N N 119.084 0.3 1 733 . 76 THR H H 8.980 0.03 1 734 . 76 THR HA H 4.535 0.03 1 735 . 76 THR HB H 4.069 0.03 1 736 . 76 THR HG2 H 1.280 0.03 1 737 . 76 THR CA C 60.585 0.3 1 738 . 76 THR CB C 69.682 0.3 1 739 . 76 THR CG2 C 21.479 0.3 1 740 . 76 THR N N 124.244 0.3 1 741 . 78 PRO HA H 4.465 0.03 1 742 . 78 PRO HB2 H 1.872 0.03 2 743 . 78 PRO HB3 H 2.023 0.03 2 744 . 78 PRO HG2 H 1.651 0.03 1 745 . 78 PRO HG3 H 1.651 0.03 1 746 . 78 PRO HD2 H 3.767 0.03 1 747 . 78 PRO HD3 H 3.767 0.03 1 748 . 78 PRO C C 175.587 0.3 1 749 . 78 PRO CA C 61.706 0.3 1 750 . 78 PRO CB C 31.898 0.3 1 751 . 78 PRO CG C 26.853 0.3 1 752 . 78 PRO CD C 49.858 0.3 1 753 . 79 ALA H H 7.558 0.03 1 754 . 79 ALA HB H 1.001 0.03 1 755 . 79 ALA C C 175.503 0.3 1 756 . 79 ALA CA C 51.875 0.3 1 757 . 79 ALA CB C 18.444 0.3 1 758 . 79 ALA N N 121.750 0.3 1 759 . 80 LEU H H 8.099 0.03 1 760 . 80 LEU HA H 4.798 0.03 1 761 . 80 LEU HB2 H 1.228 0.03 2 762 . 80 LEU HB3 H 1.958 0.03 2 763 . 80 LEU HG H 0.962 0.03 1 764 . 80 LEU HD1 H 0.813 0.03 1 765 . 80 LEU HD2 H 0.813 0.03 1 766 . 80 LEU C C 176.418 0.3 1 767 . 80 LEU CA C 53.917 0.3 1 768 . 80 LEU CB C 42.142 0.3 1 769 . 80 LEU CG C 25.916 0.3 1 770 . 80 LEU CD1 C 23.190 0.3 1 771 . 80 LEU CD2 C 23.190 0.3 1 772 . 80 LEU N N 122.908 0.3 1 773 . 81 LEU H H 9.401 0.03 1 774 . 81 LEU HA H 5.309 0.03 1 775 . 81 LEU HB2 H 1.482 0.03 2 776 . 81 LEU HB3 H 1.599 0.03 2 777 . 81 LEU HD1 H 0.555 0.03 2 778 . 81 LEU HD2 H -0.058 0.03 2 779 . 81 LEU C C 174.731 0.3 1 780 . 81 LEU CA C 53.087 0.3 1 781 . 81 LEU CB C 46.077 0.3 1 782 . 81 LEU CD1 C 24.977 0.3 2 783 . 81 LEU CD2 C 26.564 0.3 2 784 . 81 LEU N N 126.556 0.3 1 785 . 82 ASP H H 9.011 0.03 1 786 . 82 ASP HA H 5.062 0.03 1 787 . 82 ASP HB2 H 2.590 0.03 2 788 . 82 ASP HB3 H 2.874 0.03 2 789 . 82 ASP C C 177.671 0.3 1 790 . 82 ASP CA C 54.654 0.3 1 791 . 82 ASP CB C 45.474 0.3 1 792 . 82 ASP N N 119.212 0.3 1 793 . 83 ILE H H 7.844 0.03 1 794 . 83 ILE HA H 4.071 0.03 1 795 . 83 ILE HB H 1.665 0.03 1 796 . 83 ILE HG12 H 1.490 0.03 2 797 . 83 ILE HG13 H 1.483 0.03 2 798 . 83 ILE HG2 H 1.229 0.03 1 799 . 83 ILE HD1 H 0.883 0.03 1 800 . 83 ILE C C 174.989 0.3 1 801 . 83 ILE CA C 61.196 0.3 1 802 . 83 ILE CB C 39.745 0.3 1 803 . 83 ILE CG1 C 28.466 0.3 1 804 . 83 ILE CG2 C 18.405 0.3 1 805 . 83 ILE CD1 C 15.435 0.3 1 806 . 83 ILE N N 123.097 0.3 1 807 . 84 SER H H 8.651 0.03 1 808 . 84 SER HA H 4.294 0.03 1 809 . 84 SER HB2 H 4.022 0.03 2 810 . 84 SER HB3 H 4.183 0.03 2 811 . 84 SER C C 176.238 0.3 1 812 . 84 SER CA C 61.209 0.3 1 813 . 84 SER CB C 62.236 0.3 1 814 . 84 SER N N 120.219 0.3 1 815 . 85 TRP H H 8.363 0.03 1 816 . 85 TRP HB2 H 2.818 0.03 2 817 . 85 TRP HB3 H 3.224 0.03 2 818 . 85 TRP HD1 H 6.007 0.03 1 819 . 85 TRP HE1 H 10.256 0.03 1 820 . 85 TRP HE3 H 7.006 0.03 1 821 . 85 TRP HZ2 H 7.055 0.03 1 822 . 85 TRP HZ3 H 6.412 0.03 1 823 . 85 TRP HH2 H 6.195 0.03 1 824 . 85 TRP C C 179.277 0.3 1 825 . 85 TRP CA C 63.324 0.3 1 826 . 85 TRP CB C 28.906 0.3 1 827 . 85 TRP CD1 C 126.852 0.3 1 828 . 85 TRP CE3 C 119.115 0.3 1 829 . 85 TRP CZ2 C 114.726 0.3 1 830 . 85 TRP CZ3 C 119.164 0.3 1 831 . 85 TRP CH2 C 122.228 0.3 1 832 . 85 TRP N N 121.269 0.3 1 833 . 85 TRP NE1 N 132.087 0.3 1 834 . 86 LEU H H 7.482 0.03 1 835 . 86 LEU HA H 3.436 0.03 1 836 . 86 LEU HB2 H 1.444 0.03 2 837 . 86 LEU HB3 H 2.275 0.03 2 838 . 86 LEU HG H 0.859 0.03 1 839 . 86 LEU HD1 H 0.614 0.03 1 840 . 86 LEU HD2 H 0.614 0.03 1 841 . 86 LEU C C 178.035 0.3 1 842 . 86 LEU CA C 56.990 0.3 1 843 . 86 LEU CB C 42.301 0.3 1 844 . 86 LEU CG C 27.591 0.3 1 845 . 86 LEU CD1 C 22.922 0.3 1 846 . 86 LEU CD2 C 22.922 0.3 1 847 . 86 LEU N N 119.984 0.3 1 848 . 87 THR H H 8.989 0.03 1 849 . 87 THR HA H 3.672 0.03 1 850 . 87 THR HB H 4.228 0.03 1 851 . 87 THR HG2 H 1.172 0.03 1 852 . 87 THR C C 178.894 0.3 1 853 . 87 THR CA C 66.580 0.3 1 854 . 87 THR CB C 67.385 0.3 1 855 . 87 THR CG2 C 21.986 0.3 1 856 . 87 THR N N 114.346 0.3 1 857 . 88 GLU H H 8.428 0.03 1 858 . 88 GLU HA H 4.028 0.03 1 859 . 88 GLU HB2 H 1.950 0.03 2 860 . 88 GLU HB3 H 2.029 0.03 2 861 . 88 GLU HG2 H 2.359 0.03 2 862 . 88 GLU HG3 H 2.697 0.03 2 863 . 88 GLU C C 179.898 0.3 1 864 . 88 GLU CA C 59.396 0.3 1 865 . 88 GLU CB C 29.043 0.3 1 866 . 88 GLU CG C 36.962 0.3 1 867 . 88 GLU N N 123.420 0.3 1 868 . 89 SER H H 7.492 0.03 1 869 . 89 SER HA H 4.550 0.03 1 870 . 89 SER HB2 H 3.181 0.03 1 871 . 89 SER HB3 H 3.181 0.03 1 872 . 89 SER C C 175.544 0.3 1 873 . 89 SER CA C 62.222 0.3 1 874 . 89 SER N N 118.963 0.3 1 875 . 90 LEU H H 8.711 0.03 1 876 . 90 LEU HA H 3.710 0.03 1 877 . 90 LEU HB2 H 1.154 0.03 2 878 . 90 LEU HB3 H 1.805 0.03 2 879 . 90 LEU HG H 1.535 0.03 1 880 . 90 LEU HD1 H 0.259 0.03 2 881 . 90 LEU HD2 H 0.584 0.03 2 882 . 90 LEU C C 179.761 0.3 1 883 . 90 LEU CA C 58.045 0.3 1 884 . 90 LEU CB C 40.496 0.3 1 885 . 90 LEU CD1 C 22.596 0.3 2 886 . 90 LEU CD2 C 25.669 0.3 2 887 . 90 LEU N N 121.847 0.3 1 888 . 91 GLY H H 7.810 0.03 1 889 . 91 GLY HA2 H 3.816 0.03 1 890 . 91 GLY HA3 H 3.816 0.03 1 891 . 91 GLY C C 175.291 0.3 1 892 . 91 GLY CA C 46.866 0.3 1 893 . 91 GLY N N 105.779 0.3 1 894 . 92 ALA H H 7.935 0.03 1 895 . 92 ALA HA H 4.324 0.03 1 896 . 92 ALA HB H 1.502 0.03 1 897 . 92 ALA C C 178.542 0.3 1 898 . 92 ALA CA C 52.933 0.3 1 899 . 92 ALA CB C 19.124 0.3 1 900 . 92 ALA N N 121.627 0.3 1 901 . 93 GLY H H 8.133 0.03 1 902 . 93 GLY HA2 H 3.538 0.03 2 903 . 93 GLY HA3 H 4.283 0.03 2 904 . 93 GLY C C 172.593 0.3 1 905 . 93 GLY CA C 45.727 0.3 1 906 . 93 GLY N N 107.153 0.3 1 907 . 94 GLN H H 8.085 0.03 1 908 . 94 GLN HA H 4.156 0.03 1 909 . 94 GLN HB2 H 1.646 0.03 2 910 . 94 GLN HB3 H 2.226 0.03 2 911 . 94 GLN HG2 H 1.798 0.03 2 912 . 94 GLN HG3 H 2.018 0.03 2 913 . 94 GLN HE21 H 6.924 0.03 2 914 . 94 GLN HE22 H 7.515 0.03 2 915 . 94 GLN CA C 53.121 0.3 1 916 . 94 GLN CB C 28.641 0.3 1 917 . 94 GLN CG C 31.821 0.3 1 918 . 94 GLN N N 114.739 0.3 1 919 . 94 GLN NE2 N 112.036 0.3 1 920 . 95 PRO HA H 3.996 0.03 1 921 . 95 PRO HB2 H 2.051 0.03 1 922 . 95 PRO HB3 H 2.051 0.03 1 923 . 95 PRO HG2 H 1.146 0.03 2 924 . 95 PRO HG3 H 1.867 0.03 2 925 . 95 PRO HD2 H 2.673 0.03 1 926 . 95 PRO HD3 H 2.673 0.03 1 927 . 95 PRO C C 177.076 0.3 1 928 . 95 PRO CA C 62.339 0.3 1 929 . 95 PRO CB C 31.115 0.3 1 930 . 95 PRO CG C 27.689 0.3 1 931 . 95 PRO CD C 48.605 0.3 1 932 . 96 VAL H H 7.687 0.03 1 933 . 96 VAL HA H 4.597 0.03 1 934 . 96 VAL HB H 2.402 0.03 1 935 . 96 VAL HG1 H 0.867 0.03 2 936 . 96 VAL HG2 H 0.580 0.03 2 937 . 96 VAL CA C 59.810 0.3 1 938 . 96 VAL CB C 30.300 0.3 1 939 . 96 VAL CG1 C 21.775 0.3 2 940 . 96 VAL CG2 C 17.942 0.3 2 941 . 96 VAL N N 122.768 0.3 1 942 . 97 PRO HA H 4.453 0.03 1 943 . 97 PRO HB2 H 2.221 0.03 2 944 . 97 PRO HB3 H 2.409 0.03 2 945 . 97 PRO HG2 H 1.913 0.03 2 946 . 97 PRO HG3 H 2.042 0.03 2 947 . 97 PRO HD2 H 3.733 0.03 1 948 . 97 PRO HD3 H 3.733 0.03 1 949 . 97 PRO C C 176.530 0.3 1 950 . 97 PRO CA C 63.659 0.3 1 951 . 97 PRO CB C 31.782 0.3 1 952 . 97 PRO CG C 28.137 0.3 1 953 . 97 PRO CD C 50.595 0.3 1 954 . 98 VAL H H 8.691 0.03 1 955 . 98 VAL HA H 4.285 0.03 1 956 . 98 VAL HB H 1.925 0.03 1 957 . 98 VAL HG1 H 0.820 0.03 2 958 . 98 VAL HG2 H 0.684 0.03 2 959 . 98 VAL C C 177.085 0.3 1 960 . 98 VAL CA C 63.864 0.3 1 961 . 98 VAL CB C 32.024 0.3 1 962 . 98 VAL CG1 C 23.109 0.3 2 963 . 98 VAL CG2 C 21.588 0.3 2 964 . 98 VAL N N 124.456 0.3 1 965 . 99 GLU H H 11.633 0.03 1 966 . 99 GLU HA H 4.817 0.03 1 967 . 99 GLU HB2 H 1.488 0.03 1 968 . 99 GLU HB3 H 1.488 0.03 1 969 . 99 GLU HG2 H 2.402 0.03 1 970 . 99 GLU HG3 H 2.402 0.03 1 971 . 99 GLU CA C 54.463 0.3 1 972 . 99 GLU CB C 33.152 0.3 1 973 . 99 GLU CG C 36.563 0.3 1 974 . 99 GLU N N 134.700 0.3 1 975 . 100 CYS HA H 3.966 0.03 1 976 . 100 CYS HB2 H 3.007 0.03 1 977 . 100 CYS HB3 H 3.067 0.03 1 978 . 100 CYS C C 178.440 0.3 1 979 . 100 CYS CA C 64.147 0.3 1 980 . 100 CYS CB C 26.142 0.3 1 981 . 101 ARG H H 8.338 0.03 1 982 . 101 ARG HA H 4.290 0.03 1 983 . 101 ARG HB2 H 1.844 0.03 1 984 . 101 ARG HB3 H 1.844 0.03 1 985 . 101 ARG HG2 H 0.799 0.03 2 986 . 101 ARG HG3 H 0.996 0.03 2 987 . 101 ARG HD2 H 2.989 0.03 1 988 . 101 ARG HD3 H 2.989 0.03 1 989 . 101 ARG HE H 7.166 0.03 1 990 . 101 ARG C C 176.948 0.3 1 991 . 101 ARG CA C 57.406 0.3 1 992 . 101 ARG CB C 27.963 0.3 1 993 . 101 ARG CG C 26.546 0.3 1 994 . 101 ARG CD C 42.615 0.3 1 995 . 101 ARG N N 114.357 0.3 1 996 . 101 ARG NE N 115.059 0.3 1 997 . 102 HIS H H 7.949 0.03 1 998 . 102 HIS HA H 4.547 0.03 1 999 . 102 HIS HB2 H 3.442 0.03 2 1000 . 102 HIS HB3 H 3.666 0.03 2 1001 . 102 HIS C C 175.640 0.3 1 1002 . 102 HIS CA C 58.219 0.3 1 1003 . 102 HIS CB C 34.769 0.3 1 1004 . 102 HIS N N 119.231 0.3 1 1005 . 103 ARG H H 7.597 0.03 1 1006 . 103 ARG HA H 4.476 0.03 1 1007 . 103 ARG HB2 H 1.887 0.03 2 1008 . 103 ARG HB3 H 1.973 0.03 2 1009 . 103 ARG HG2 H 1.304 0.03 1 1010 . 103 ARG HG3 H 1.304 0.03 1 1011 . 103 ARG HD2 H 3.173 0.03 1 1012 . 103 ARG HD3 H 3.173 0.03 1 1013 . 103 ARG HE H 7.606 0.03 1 1014 . 103 ARG C C 177.183 0.3 1 1015 . 103 ARG CA C 57.714 0.3 1 1016 . 103 ARG CB C 31.694 0.3 1 1017 . 103 ARG CG C 28.683 0.3 1 1018 . 103 ARG CD C 43.376 0.3 1 1019 . 103 ARG N N 115.950 0.3 1 1020 . 103 ARG NE N 115.038 0.3 1 1021 . 104 LEU H H 8.202 0.03 1 1022 . 104 LEU HA H 4.558 0.03 1 1023 . 104 LEU HB2 H 1.461 0.03 1 1024 . 104 LEU HB3 H 1.461 0.03 1 1025 . 104 LEU HG H 1.177 0.03 1 1026 . 104 LEU HD1 H 0.757 0.03 2 1027 . 104 LEU HD2 H 0.876 0.03 2 1028 . 104 LEU C C 173.868 0.3 1 1029 . 104 LEU CA C 53.627 0.3 1 1030 . 104 LEU CB C 41.641 0.3 1 1031 . 104 LEU CG C 27.334 0.3 1 1032 . 104 LEU CD1 C 23.000 0.3 1 1033 . 104 LEU CD2 C 23.000 0.3 1 1034 . 104 LEU N N 124.304 0.3 1 1035 . 105 GLU H H 7.443 0.03 1 1036 . 105 GLU HA H 4.205 0.03 1 1037 . 105 GLU HB2 H 1.918 0.03 2 1038 . 105 GLU HB3 H 2.048 0.03 2 1039 . 105 GLU HG2 H 2.101 0.03 2 1040 . 105 GLU HG3 H 2.196 0.03 2 1041 . 105 GLU CA C 57.019 0.3 1 1042 . 105 GLU CB C 31.783 0.3 1 1043 . 105 GLU CG C 36.053 0.3 1 1044 . 105 GLU N N 122.112 0.3 1 stop_ save_