data_16262 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the N-terminal domain of the DNA polymerase alpha p68 subunit ; _BMRB_accession_number 16262 _BMRB_flat_file_name bmr16262.str _Entry_type original _Submission_date 2009-04-22 _Accession_date 2009-04-22 _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 Huang Hao . . 2 Weiner Brian E. . 3 Zhang Haijiang . . 4 Fuller Brian E. . 5 Gao Yue . . 6 Wile Brian M. . 7 Chazin Walter J. . 8 Fanning Ellen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 452 "13C chemical shifts" 235 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-06 original author . stop_ _Original_release_date 2012-08-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The N-terminal domain of the p68 subunit tethers DNA polymerase alpha-primase to a replicative helicase for primosome function' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Huang Hao . . 2 Weiner Brian E. . 3 Zhang Haijiang . . 4 Fuller Brian E. . 5 Gao Yue . . 6 Wile Brian M. . 7 Chazin Walter J. . 8 Fanning Ellen . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name p68N _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label p68N $p68N stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_p68N _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common p68N _Molecular_mass 8700.943 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; MGSSHHHHHHGSSLEVLFQG PGSMSASAQQLAEELQIFGL DCEEALIEKLVELCVQYGQN EEGMVGELIAFCTSTHKVGL TSEILNSFEHEFLSKRLSKA R ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -22 MET 2 -21 GLY 3 -20 SER 4 -19 SER 5 -18 HIS 6 -17 HIS 7 -16 HIS 8 -15 HIS 9 -14 HIS 10 -13 HIS 11 -12 GLY 12 -11 SER 13 -10 SER 14 -9 LEU 15 -8 GLU 16 -7 VAL 17 -6 LEU 18 -5 PHE 19 -4 GLN 20 -3 GLY 21 -2 PRO 22 -1 GLY 23 0 SER 24 1 MET 25 2 SER 26 3 ALA 27 4 SER 28 5 ALA 29 6 GLN 30 7 GLN 31 8 LEU 32 9 ALA 33 10 GLU 34 11 GLU 35 12 LEU 36 13 GLN 37 14 ILE 38 15 PHE 39 16 GLY 40 17 LEU 41 18 ASP 42 19 CYS 43 20 GLU 44 21 GLU 45 22 ALA 46 23 LEU 47 24 ILE 48 25 GLU 49 26 LYS 50 27 LEU 51 28 VAL 52 29 GLU 53 30 LEU 54 31 CYS 55 32 VAL 56 33 GLN 57 34 TYR 58 35 GLY 59 36 GLN 60 37 ASN 61 38 GLU 62 39 GLU 63 40 GLY 64 41 MET 65 42 VAL 66 43 GLY 67 44 GLU 68 45 LEU 69 46 ILE 70 47 ALA 71 48 PHE 72 49 CYS 73 50 THR 74 51 SER 75 52 THR 76 53 HIS 77 54 LYS 78 55 VAL 79 56 GLY 80 57 LEU 81 58 THR 82 59 SER 83 60 GLU 84 61 ILE 85 62 LEU 86 63 ASN 87 64 SER 88 65 PHE 89 66 GLU 90 67 HIS 91 68 GLU 92 69 PHE 93 70 LEU 94 71 SER 95 72 LYS 96 73 ARG 97 74 LEU 98 75 SER 99 76 LYS 100 77 ALA 101 78 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2KEB "Nmr Solution Structure Of The N-Terminal Domain Of The Dna Polymerase Alpha P68 Subunit" 100.00 101 100.00 100.00 3.95e-64 PDB 4E2I "The Complex Structure Of The Sv40 Helicase Large T Antigen And P68 Subunit Of Dna Polymerase Alpha-primase" 77.23 78 100.00 100.00 1.55e-46 PDB 4Y97 "Crystal Structure Of Human Pol Alpha B-subunit In Complex With C- Terminal Domain Of Catalytic Subunit" 77.23 598 100.00 100.00 3.45e-43 DBJ BAG73551 "polymerase (DNA directed) alpha 2 [synthetic construct]" 77.23 598 100.00 100.00 3.34e-43 EMBL CAG33018 "POLA2 [Homo sapiens]" 77.23 598 100.00 100.00 3.45e-43 GB AAA16459 "DNA polymerase alpha [Homo sapiens]" 77.23 598 100.00 100.00 3.41e-43 GB AAH01347 "Polymerase (DNA directed), alpha 2 (70kD subunit) [Homo sapiens]" 77.23 598 100.00 100.00 3.45e-43 GB AAH02990 "Polymerase (DNA directed), alpha 2 (70kD subunit) [Homo sapiens]" 77.23 598 100.00 100.00 3.45e-43 GB ABM82949 "polymerase (DNA directed), alpha 2 (70kD subunit) [synthetic construct]" 77.23 598 100.00 100.00 3.45e-43 GB ABM86141 "polymerase (DNA directed), alpha 2 (70kD subunit) [synthetic construct]" 77.23 598 100.00 100.00 3.45e-43 REF NP_001253937 "DNA polymerase alpha subunit B [Macaca mulatta]" 77.23 598 98.72 98.72 1.15e-42 REF NP_002680 "DNA polymerase alpha subunit B [Homo sapiens]" 77.23 598 100.00 100.00 3.45e-43 REF XP_001169495 "PREDICTED: DNA polymerase alpha subunit B isoform X1 [Pan troglodytes]" 77.23 598 100.00 100.00 3.31e-43 REF XP_003828668 "PREDICTED: LOW QUALITY PROTEIN: DNA polymerase alpha subunit B [Pan paniscus]" 77.23 598 100.00 100.00 3.45e-43 REF XP_003909632 "PREDICTED: LOW QUALITY PROTEIN: DNA polymerase alpha subunit B [Papio anubis]" 77.23 598 98.72 98.72 1.15e-42 SP Q14181 "RecName: Full=DNA polymerase alpha subunit B; AltName: Full=DNA polymerase alpha 70 kDa subunit" 77.23 598 100.00 100.00 3.45e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $p68N 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 $p68N 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pBG100 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 $p68N 0.75 mM '[U-100% 13C; U-100% 15N]' NACL 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 9 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_H(CC)(CO)NH_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)(CO)NH TOCSY' _Sample_label $sample_1 save_ save_3D_(H)CC(CO)NH_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.5 . pH pressure 1.0 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D H(CC)(CO)NH TOCSY' '3D (H)CC(CO)NH TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name p68N _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 24 MET H H 8.364 0.001 1 2 1 24 MET HA H 4.524 0.001 1 3 1 24 MET HB2 H 2.115 0.020 2 4 1 24 MET HB3 H 2.115 0.020 2 5 1 24 MET HE H 2.082 0.020 1 6 1 24 MET HG2 H 2.575 0.001 2 7 1 24 MET HG3 H 2.575 0.001 2 8 1 24 MET CA C 56.015 0.038 1 9 1 24 MET CB C 33.246 0.400 1 10 1 24 MET CG C 32.390 0.190 1 11 1 24 MET N N 122.037 0.003 1 12 2 25 SER H H 8.338 0.020 1 13 2 25 SER HA H 4.413 0.020 1 14 2 25 SER HB2 H 3.965 0.020 2 15 2 25 SER HB3 H 3.965 0.020 2 16 2 25 SER CA C 58.674 0.400 1 17 2 25 SER CB C 64.188 0.400 1 18 2 25 SER N N 117.133 0.018 1 19 3 26 ALA H H 8.219 0.001 1 20 3 26 ALA HA H 4.401 0.001 1 21 3 26 ALA HB H 1.417 0.020 1 22 3 26 ALA CA C 53.434 0.052 1 23 3 26 ALA CB C 19.741 0.017 1 24 3 26 ALA N N 124.670 0.073 1 25 4 27 SER H H 8.886 0.003 1 26 4 27 SER HA H 4.532 0.004 1 27 4 27 SER HB2 H 3.890 0.020 2 28 4 27 SER HB3 H 4.014 0.020 2 29 4 27 SER CA C 58.525 0.086 1 30 4 27 SER CB C 64.272 0.045 1 31 4 27 SER N N 114.807 0.039 1 32 5 28 ALA H H 8.565 0.020 1 33 5 28 ALA HA H 3.814 0.001 1 34 5 28 ALA HB H 1.451 0.020 1 35 5 28 ALA CA C 55.317 0.006 1 36 5 28 ALA CB C 18.401 0.400 1 37 5 28 ALA N N 126.531 0.009 1 38 6 29 GLN H H 8.255 0.001 1 39 6 29 GLN HA H 4.014 0.001 1 40 6 29 GLN HB2 H 2.038 0.020 2 41 6 29 GLN HB3 H 2.135 0.020 2 42 6 29 GLN HG2 H 2.421 0.007 2 43 6 29 GLN HG3 H 2.421 0.007 2 44 6 29 GLN CA C 59.265 0.069 1 45 6 29 GLN CB C 28.604 0.013 1 46 6 29 GLN CG C 34.025 0.400 1 47 6 29 GLN N N 117.466 0.004 1 48 6 29 GLN NE2 N 112.438 0.400 1 49 7 30 GLN H H 7.857 0.001 1 50 7 30 GLN HA H 4.091 0.020 1 51 7 30 GLN HB2 H 2.143 0.020 2 52 7 30 GLN HB3 H 2.211 0.020 2 53 7 30 GLN HE21 H 6.833 0.020 2 54 7 30 GLN HE22 H 7.745 0.020 2 55 7 30 GLN HG2 H 2.414 0.020 2 56 7 30 GLN HG3 H 2.414 0.020 2 57 7 30 GLN CA C 58.683 0.006 1 58 7 30 GLN CB C 28.602 0.400 1 59 7 30 GLN CG C 34.078 0.400 1 60 7 30 GLN N N 119.254 0.010 1 61 7 30 GLN NE2 N 112.880 0.400 1 62 8 31 LEU H H 8.346 0.001 1 63 8 31 LEU HA H 3.865 0.002 1 64 8 31 LEU HB2 H 1.355 0.001 2 65 8 31 LEU HB3 H 1.962 0.002 2 66 8 31 LEU HD1 H 0.856 0.020 1 67 8 31 LEU HD2 H 0.856 0.020 1 68 8 31 LEU HG H 1.741 0.020 1 69 8 31 LEU CA C 58.967 0.042 1 70 8 31 LEU CB C 42.365 0.058 1 71 8 31 LEU CD1 C 25.347 0.400 2 72 8 31 LEU CD2 C 24.789 0.400 2 73 8 31 LEU CG C 28.358 0.400 1 74 8 31 LEU N N 120.591 0.016 1 75 9 32 ALA H H 8.324 0.001 1 76 9 32 ALA HA H 3.999 0.020 1 77 9 32 ALA HB H 1.530 0.001 1 78 9 32 ALA CA C 55.669 0.016 1 79 9 32 ALA CB C 17.953 0.010 1 80 9 32 ALA N N 120.143 0.023 1 81 10 33 GLU H H 7.897 0.002 1 82 10 33 GLU HA H 4.014 0.020 1 83 10 33 GLU HB2 H 2.122 0.020 2 84 10 33 GLU HB3 H 2.209 0.020 2 85 10 33 GLU HG2 H 2.479 0.020 2 86 10 33 GLU HG3 H 2.479 0.020 2 87 10 33 GLU CA C 59.517 0.400 1 88 10 33 GLU CB C 29.444 0.400 1 89 10 33 GLU CG C 36.312 0.400 1 90 10 33 GLU N N 118.165 0.033 1 91 11 34 GLU H H 8.139 0.020 1 92 11 34 GLU HA H 4.200 0.001 1 93 11 34 GLU HB2 H 2.203 0.020 2 94 11 34 GLU HB3 H 2.203 0.020 2 95 11 34 GLU HG2 H 2.609 0.020 2 96 11 34 GLU HG3 H 2.609 0.020 2 97 11 34 GLU CA C 58.757 0.040 1 98 11 34 GLU CB C 29.108 0.044 1 99 11 34 GLU CG C 34.851 0.400 1 100 11 34 GLU N N 119.368 0.009 1 101 12 35 LEU H H 8.438 0.020 1 102 12 35 LEU HA H 4.053 0.001 1 103 12 35 LEU HB2 H 1.940 0.004 2 104 12 35 LEU HB3 H 1.940 0.004 2 105 12 35 LEU HD1 H 0.691 0.001 2 106 12 35 LEU HD2 H 0.731 0.020 2 107 12 35 LEU HG H 1.775 0.020 1 108 12 35 LEU CA C 58.534 0.086 1 109 12 35 LEU CB C 41.294 0.071 1 110 12 35 LEU CD1 C 26.280 0.027 2 111 12 35 LEU CD2 C 24.006 0.028 2 112 12 35 LEU CG C 26.112 0.400 1 113 12 35 LEU N N 118.414 0.022 1 114 13 36 GLN H H 7.904 0.002 1 115 13 36 GLN HA H 4.085 0.020 1 116 13 36 GLN HB2 H 2.228 0.020 2 117 13 36 GLN HB3 H 2.228 0.020 2 118 13 36 GLN HE21 H 6.819 0.020 2 119 13 36 GLN HE22 H 7.357 0.020 2 120 13 36 GLN HG2 H 2.438 0.020 2 121 13 36 GLN HG3 H 2.577 0.010 2 122 13 36 GLN CA C 58.831 0.015 1 123 13 36 GLN CB C 28.358 0.400 1 124 13 36 GLN CG C 34.374 0.076 1 125 13 36 GLN N N 118.183 0.029 1 126 13 36 GLN NE2 N 111.273 0.400 1 127 14 37 ILE H H 7.722 0.002 1 128 14 37 ILE HA H 3.652 0.001 1 129 14 37 ILE HB H 1.879 0.001 1 130 14 37 ILE HD1 H 0.780 0.020 1 131 14 37 ILE HG12 H 1.612 0.001 2 132 14 37 ILE HG13 H 1.098 0.003 2 133 14 37 ILE HG2 H 0.377 0.020 1 134 14 37 ILE CA C 64.578 0.020 1 135 14 37 ILE CB C 37.444 0.035 1 136 14 37 ILE CD1 C 12.784 0.400 1 137 14 37 ILE CG1 C 28.804 0.036 1 138 14 37 ILE CG2 C 16.653 0.400 1 139 14 37 ILE N N 121.809 0.108 1 140 15 38 PHE H H 7.284 0.001 1 141 15 38 PHE HA H 4.460 0.020 1 142 15 38 PHE HB2 H 2.692 0.020 2 143 15 38 PHE HB3 H 3.424 0.002 2 144 15 38 PHE HD1 H 7.349 0.003 3 145 15 38 PHE HD2 H 7.349 0.003 3 146 15 38 PHE HE1 H 7.245 0.003 3 147 15 38 PHE HE2 H 7.245 0.003 3 148 15 38 PHE HZ H 7.308 0.020 1 149 15 38 PHE CA C 58.795 0.400 1 150 15 38 PHE CB C 39.773 0.035 1 151 15 38 PHE N N 116.902 0.021 1 152 16 39 GLY H H 7.932 0.001 1 153 16 39 GLY HA2 H 3.840 0.020 2 154 16 39 GLY HA3 H 4.043 0.020 2 155 16 39 GLY CA C 46.073 0.038 1 156 16 39 GLY N N 108.135 0.026 1 157 17 40 LEU H H 7.706 0.001 1 158 17 40 LEU HA H 4.535 0.003 1 159 17 40 LEU HB2 H 1.327 0.020 2 160 17 40 LEU HB3 H 1.584 0.001 2 161 17 40 LEU HD1 H 0.768 0.020 2 162 17 40 LEU HD2 H 0.775 0.020 2 163 17 40 LEU HG H 1.542 0.020 1 164 17 40 LEU CA C 54.075 0.129 1 165 17 40 LEU CB C 43.468 0.045 1 166 17 40 LEU CD1 C 23.645 0.400 2 167 17 40 LEU CD2 C 24.810 0.400 2 168 17 40 LEU CG C 26.848 0.400 1 169 17 40 LEU N N 121.317 0.032 1 170 18 41 ASP H H 8.170 0.020 1 171 18 41 ASP HA H 4.608 0.001 1 172 18 41 ASP HB2 H 2.554 0.002 2 173 18 41 ASP HB3 H 2.651 0.002 2 174 18 41 ASP CA C 53.914 0.096 1 175 18 41 ASP CB C 41.976 0.056 1 176 18 41 ASP N N 122.301 0.006 1 177 19 42 CYS H H 8.314 0.020 1 178 19 42 CYS HA H 4.665 0.020 1 179 19 42 CYS HB2 H 2.657 0.020 2 180 19 42 CYS HB3 H 2.808 0.020 2 181 19 42 CYS CA C 57.902 0.400 1 182 19 42 CYS CB C 30.130 0.023 1 183 19 42 CYS N N 119.151 0.011 1 184 20 43 GLU H H 8.427 0.020 1 185 20 43 GLU HA H 4.352 0.003 1 186 20 43 GLU HB2 H 2.110 0.020 2 187 20 43 GLU HB3 H 2.255 0.005 2 188 20 43 GLU HG2 H 2.397 0.002 2 189 20 43 GLU HG3 H 2.397 0.002 2 190 20 43 GLU CA C 56.539 0.060 1 191 20 43 GLU CB C 30.118 0.098 1 192 20 43 GLU CG C 36.505 0.011 1 193 20 43 GLU N N 122.956 0.033 1 194 21 44 GLU H H 9.017 0.020 1 195 21 44 GLU HA H 3.879 0.003 1 196 21 44 GLU HB2 H 2.135 0.020 2 197 21 44 GLU HB3 H 2.070 0.020 2 198 21 44 GLU HG2 H 2.360 0.020 2 199 21 44 GLU HG3 H 2.360 0.020 2 200 21 44 GLU CA C 60.413 0.188 1 201 21 44 GLU CB C 29.591 0.127 1 202 21 44 GLU CG C 36.529 0.400 1 203 21 44 GLU N N 124.451 0.010 1 204 22 45 ALA H H 8.890 0.020 1 205 22 45 ALA HA H 4.182 0.020 1 206 22 45 ALA HB H 1.449 0.020 1 207 22 45 ALA CA C 55.150 0.033 1 208 22 45 ALA CB C 18.450 0.400 1 209 22 45 ALA N N 119.494 0.016 1 210 23 46 LEU H H 7.389 0.020 1 211 23 46 LEU HA H 4.150 0.020 1 212 23 46 LEU HB2 H 1.378 0.020 2 213 23 46 LEU HB3 H 1.934 0.020 2 214 23 46 LEU HD1 H 0.855 0.020 2 215 23 46 LEU HD2 H 0.748 0.001 2 216 23 46 LEU HG H 1.692 0.002 1 217 23 46 LEU CA C 56.680 0.400 1 218 23 46 LEU CB C 41.285 0.031 1 219 23 46 LEU CD1 C 25.621 0.400 2 220 23 46 LEU CD2 C 22.966 0.052 2 221 23 46 LEU CG C 27.545 0.196 1 222 23 46 LEU N N 116.660 0.011 1 223 24 47 ILE H H 7.509 0.020 1 224 24 47 ILE HA H 3.565 0.020 1 225 24 47 ILE HB H 2.159 0.020 1 226 24 47 ILE HD1 H 0.760 0.020 1 227 24 47 ILE HG12 H 1.547 0.020 2 228 24 47 ILE HG13 H 1.058 0.020 2 229 24 47 ILE HG2 H 0.974 0.020 1 230 24 47 ILE CA C 64.565 0.011 1 231 24 47 ILE CB C 36.396 0.049 1 232 24 47 ILE CD1 C 11.827 0.033 1 233 24 47 ILE CG1 C 28.758 0.083 1 234 24 47 ILE CG2 C 18.585 0.028 1 235 24 47 ILE N N 120.492 0.018 1 236 25 48 GLU H H 8.144 0.001 1 237 25 48 GLU HA H 3.949 0.020 1 238 25 48 GLU HB2 H 2.090 0.020 2 239 25 48 GLU HB3 H 2.090 0.020 2 240 25 48 GLU HG2 H 2.268 0.020 2 241 25 48 GLU HG3 H 2.432 0.020 2 242 25 48 GLU CA C 59.746 0.021 1 243 25 48 GLU CB C 29.117 0.400 1 244 25 48 GLU CG C 35.990 0.041 1 245 25 48 GLU N N 117.585 0.035 1 246 26 49 LYS H H 7.336 0.001 1 247 26 49 LYS HA H 4.298 0.020 1 248 26 49 LYS HB2 H 1.989 0.001 2 249 26 49 LYS HB3 H 2.086 0.001 2 250 26 49 LYS HD2 H 1.873 0.020 2 251 26 49 LYS HD3 H 1.746 0.020 2 252 26 49 LYS HE2 H 3.007 0.001 2 253 26 49 LYS HE3 H 2.863 0.001 2 254 26 49 LYS HG2 H 1.397 0.020 2 255 26 49 LYS HG3 H 1.618 0.001 2 256 26 49 LYS CA C 58.096 0.400 1 257 26 49 LYS CB C 30.475 0.573 1 258 26 49 LYS CD C 28.204 0.187 1 259 26 49 LYS CE C 42.149 0.025 1 260 26 49 LYS CG C 24.890 0.092 1 261 26 49 LYS N N 119.463 0.022 1 262 27 50 LEU H H 8.018 0.002 1 263 27 50 LEU HA H 4.104 0.020 1 264 27 50 LEU HB2 H 1.460 0.004 2 265 27 50 LEU HB3 H 2.155 0.001 2 266 27 50 LEU HD1 H 0.791 0.001 2 267 27 50 LEU HD2 H 0.836 0.020 2 268 27 50 LEU HG H 1.788 0.001 1 269 27 50 LEU CA C 58.477 0.400 1 270 27 50 LEU CB C 42.791 0.134 1 271 27 50 LEU CD1 C 25.694 0.038 2 272 27 50 LEU CD2 C 24.734 0.400 2 273 27 50 LEU CG C 27.431 0.021 1 274 27 50 LEU N N 120.479 0.012 1 275 28 51 VAL H H 8.478 0.001 1 276 28 51 VAL HA H 3.404 0.002 1 277 28 51 VAL HB H 2.357 0.001 1 278 28 51 VAL HG1 H 0.972 0.001 2 279 28 51 VAL HG2 H 0.987 0.020 2 280 28 51 VAL CA C 67.627 0.008 1 281 28 51 VAL CB C 31.591 0.011 1 282 28 51 VAL CG1 C 21.816 0.070 2 283 28 51 VAL CG2 C 23.112 0.400 2 284 28 51 VAL N N 121.322 0.016 1 285 29 52 GLU H H 7.613 0.020 1 286 29 52 GLU HA H 4.033 0.020 1 287 29 52 GLU HB2 H 2.265 0.020 2 288 29 52 GLU HB3 H 2.265 0.020 2 289 29 52 GLU HG2 H 2.494 0.020 2 290 29 52 GLU HG3 H 2.494 0.020 2 291 29 52 GLU CA C 59.622 0.400 1 292 29 52 GLU CB C 29.291 0.400 1 293 29 52 GLU CG C 36.341 0.400 1 294 29 52 GLU N N 118.856 0.014 1 295 30 53 LEU H H 8.497 0.001 1 296 30 53 LEU HA H 4.294 0.020 1 297 30 53 LEU HB2 H 1.368 0.020 2 298 30 53 LEU HB3 H 2.270 0.002 2 299 30 53 LEU HD1 H 0.944 0.020 1 300 30 53 LEU HD2 H 0.944 0.020 1 301 30 53 LEU HG H 2.097 0.020 1 302 30 53 LEU CA C 58.240 0.400 1 303 30 53 LEU CB C 42.127 0.014 1 304 30 53 LEU CD1 C 22.951 0.047 2 305 30 53 LEU CG C 25.368 0.400 1 306 30 53 LEU N N 119.550 0.011 1 307 31 54 CYS H H 8.469 0.002 1 308 31 54 CYS HA H 3.936 0.020 1 309 31 54 CYS HB2 H 3.207 0.020 2 310 31 54 CYS HB3 H 3.364 0.020 2 311 31 54 CYS CA C 65.524 0.011 1 312 31 54 CYS CB C 26.943 0.040 1 313 31 54 CYS N N 119.202 0.061 1 314 32 55 VAL H H 7.741 0.020 1 315 32 55 VAL HA H 3.696 0.020 1 316 32 55 VAL HB H 2.199 0.020 1 317 32 55 VAL HG1 H 0.977 0.020 2 318 32 55 VAL HG2 H 1.088 0.020 2 319 32 55 VAL CA C 66.079 0.052 1 320 32 55 VAL CB C 32.066 0.038 1 321 32 55 VAL CG1 C 21.499 0.400 2 322 32 55 VAL CG2 C 22.271 0.001 2 323 32 55 VAL N N 118.298 0.024 1 324 33 56 GLN H H 8.605 0.001 1 325 33 56 GLN HA H 3.869 0.020 1 326 33 56 GLN HB2 H 1.743 0.001 2 327 33 56 GLN HB3 H 2.088 0.020 2 328 33 56 GLN HG2 H 1.825 0.001 2 329 33 56 GLN HG3 H 2.180 0.020 2 330 33 56 GLN CA C 58.921 0.400 1 331 33 56 GLN CB C 28.966 0.058 1 332 33 56 GLN CG C 33.095 0.150 1 333 33 56 GLN N N 119.678 0.038 1 334 34 57 TYR H H 8.203 0.020 1 335 34 57 TYR HA H 4.433 0.020 1 336 34 57 TYR HB2 H 2.641 0.001 2 337 34 57 TYR HB3 H 3.260 0.001 2 338 34 57 TYR HD1 H 7.253 0.020 3 339 34 57 TYR HD2 H 7.253 0.020 3 340 34 57 TYR HE1 H 6.593 0.020 3 341 34 57 TYR HE2 H 6.593 0.020 3 342 34 57 TYR CA C 59.136 0.400 1 343 34 57 TYR CB C 37.571 0.038 1 344 34 57 TYR N N 112.340 0.031 1 345 35 58 GLY H H 7.714 0.001 1 346 35 58 GLY HA2 H 3.855 0.020 2 347 35 58 GLY HA3 H 3.995 0.020 2 348 35 58 GLY CA C 47.608 0.115 1 349 35 58 GLY N N 112.175 0.053 1 350 36 59 GLN H H 8.385 0.001 1 351 36 59 GLN HA H 4.747 0.020 1 352 36 59 GLN HB2 H 2.280 0.001 2 353 36 59 GLN HB3 H 2.387 0.020 2 354 36 59 GLN HG2 H 1.736 0.002 2 355 36 59 GLN HG3 H 1.736 0.002 2 356 36 59 GLN CA C 53.712 0.400 1 357 36 59 GLN CB C 33.319 0.216 1 358 36 59 GLN CG C 33.129 0.002 1 359 36 59 GLN N N 118.107 0.051 1 360 37 60 ASN H H 8.419 0.001 1 361 37 60 ASN HA H 4.771 0.002 1 362 37 60 ASN HB2 H 2.965 0.001 2 363 37 60 ASN HB3 H 3.215 0.001 2 364 37 60 ASN HD21 H 7.029 0.020 2 365 37 60 ASN CA C 51.551 0.400 1 366 37 60 ASN CB C 39.035 0.040 1 367 37 60 ASN N N 119.032 0.054 1 368 37 60 ASN ND2 N 112.452 0.400 1 369 38 61 GLU H H 10.198 0.001 1 370 38 61 GLU HA H 3.857 0.001 1 371 38 61 GLU HB2 H 1.639 0.003 2 372 38 61 GLU HB3 H 2.200 0.001 2 373 38 61 GLU HG2 H 2.349 0.020 2 374 38 61 GLU HG3 H 2.751 0.020 2 375 38 61 GLU CA C 62.181 0.076 1 376 38 61 GLU CB C 28.433 0.040 1 377 38 61 GLU CG C 37.740 0.128 1 378 38 61 GLU N N 120.365 0.024 1 379 39 62 GLU H H 8.743 0.001 1 380 39 62 GLU HA H 3.874 0.020 1 381 39 62 GLU HB2 H 1.966 0.020 2 382 39 62 GLU HB3 H 2.070 0.020 2 383 39 62 GLU HG2 H 2.273 0.020 2 384 39 62 GLU HG3 H 2.327 0.020 2 385 39 62 GLU CA C 59.753 0.400 1 386 39 62 GLU CB C 29.478 0.018 1 387 39 62 GLU CG C 36.002 0.400 1 388 39 62 GLU N N 118.639 0.014 1 389 40 63 GLY H H 8.433 0.001 1 390 40 63 GLY HA2 H 3.917 0.020 2 391 40 63 GLY HA3 H 3.960 0.020 2 392 40 63 GLY CA C 46.588 0.400 1 393 40 63 GLY N N 109.306 0.006 1 394 41 64 MET H H 8.677 0.001 1 395 41 64 MET HA H 4.510 0.020 1 396 41 64 MET HB2 H 2.184 0.001 2 397 41 64 MET HB3 H 1.993 0.020 2 398 41 64 MET HE H 1.957 0.020 1 399 41 64 MET HG2 H 2.293 0.020 2 400 41 64 MET HG3 H 2.774 0.020 2 401 41 64 MET CA C 57.500 0.400 1 402 41 64 MET CB C 32.234 0.237 1 403 41 64 MET CE C 16.703 0.004 1 404 41 64 MET CG C 31.599 0.083 1 405 41 64 MET N N 121.880 0.016 1 406 42 65 VAL H H 8.197 0.020 1 407 42 65 VAL HA H 3.378 0.001 1 408 42 65 VAL HB H 2.108 0.020 1 409 42 65 VAL HG1 H 0.813 0.020 2 410 42 65 VAL HG2 H 1.001 0.003 2 411 42 65 VAL CA C 67.497 0.010 1 412 42 65 VAL CB C 30.748 0.400 1 413 42 65 VAL CG1 C 21.903 0.026 2 414 42 65 VAL CG2 C 24.254 0.251 2 415 42 65 VAL N N 118.272 0.023 1 416 43 66 GLY H H 8.035 0.020 1 417 43 66 GLY HA2 H 3.584 0.020 2 418 43 66 GLY HA3 H 3.941 0.020 2 419 43 66 GLY CA C 47.452 0.053 1 420 43 66 GLY N N 106.607 0.013 1 421 44 67 GLU H H 8.001 0.001 1 422 44 67 GLU HA H 4.291 0.004 1 423 44 67 GLU HB2 H 2.441 0.020 2 424 44 67 GLU HB3 H 2.196 0.020 2 425 44 67 GLU HG2 H 2.454 0.020 2 426 44 67 GLU HG3 H 2.454 0.020 2 427 44 67 GLU CA C 58.791 0.026 1 428 44 67 GLU CB C 28.881 0.138 1 429 44 67 GLU CG C 35.902 0.400 1 430 44 67 GLU N N 121.965 0.031 1 431 45 68 LEU H H 8.319 0.001 1 432 45 68 LEU HA H 3.240 0.001 1 433 45 68 LEU HB2 H 0.818 0.020 2 434 45 68 LEU HB3 H 1.728 0.020 2 435 45 68 LEU HD1 H 0.038 0.020 2 436 45 68 LEU HD2 H 0.495 0.020 2 437 45 68 LEU HG H 1.101 0.002 1 438 45 68 LEU CA C 57.739 0.400 1 439 45 68 LEU CB C 41.555 0.017 1 440 45 68 LEU CD1 C 22.046 0.009 2 441 45 68 LEU CD2 C 26.061 0.024 2 442 45 68 LEU CG C 26.359 0.107 1 443 45 68 LEU N N 123.295 0.030 1 444 46 69 ILE H H 8.659 0.001 1 445 46 69 ILE HA H 3.496 0.020 1 446 46 69 ILE HB H 1.663 0.001 1 447 46 69 ILE HD1 H 0.363 0.020 1 448 46 69 ILE HG12 H 1.047 0.004 2 449 46 69 ILE HG13 H 0.734 0.002 2 450 46 69 ILE HG2 H 0.626 0.020 1 451 46 69 ILE CA C 63.685 0.027 1 452 46 69 ILE CB C 36.222 0.027 1 453 46 69 ILE CD1 C 11.272 0.002 1 454 46 69 ILE CG1 C 27.777 0.234 1 455 46 69 ILE CG2 C 16.921 0.003 1 456 46 69 ILE N N 120.549 0.013 1 457 47 70 ALA H H 7.801 0.020 1 458 47 70 ALA HA H 4.077 0.001 1 459 47 70 ALA HB H 1.562 0.020 1 460 47 70 ALA CA C 55.670 0.001 1 461 47 70 ALA CB C 17.640 0.400 1 462 47 70 ALA N N 125.064 0.038 1 463 48 71 PHE H H 8.319 0.002 1 464 48 71 PHE HA H 3.959 0.001 1 465 48 71 PHE HB2 H 2.675 0.020 2 466 48 71 PHE HB3 H 3.029 0.003 2 467 48 71 PHE HD1 H 7.094 0.020 3 468 48 71 PHE HD2 H 7.094 0.020 3 469 48 71 PHE HE1 H 7.332 0.020 3 470 48 71 PHE HE2 H 7.332 0.020 3 471 48 71 PHE HZ H 7.276 0.020 1 472 48 71 PHE CA C 61.086 0.111 1 473 48 71 PHE CB C 39.230 0.011 1 474 48 71 PHE N N 121.048 0.033 1 475 49 72 CYS H H 8.897 0.001 1 476 49 72 CYS HA H 3.596 0.001 1 477 49 72 CYS HB2 H 3.011 0.001 2 478 49 72 CYS HB3 H 2.927 0.020 2 479 49 72 CYS CA C 64.563 0.013 1 480 49 72 CYS CB C 26.565 0.028 1 481 49 72 CYS N N 120.457 0.056 1 482 50 73 THR H H 8.476 0.020 1 483 50 73 THR HA H 4.015 0.020 1 484 50 73 THR HB H 4.226 0.001 1 485 50 73 THR HG2 H 1.239 0.020 1 486 50 73 THR CA C 65.811 0.042 1 487 50 73 THR CB C 69.020 0.032 1 488 50 73 THR CG2 C 21.326 0.002 1 489 50 73 THR N N 114.322 0.010 1 490 51 74 SER H H 7.969 0.001 1 491 51 74 SER HA H 4.150 0.020 1 492 51 74 SER HB2 H 3.963 0.009 2 493 51 74 SER HB3 H 3.963 0.009 2 494 51 74 SER CA C 60.961 0.400 1 495 51 74 SER CB C 63.184 0.400 1 496 51 74 SER N N 116.905 0.022 1 497 52 75 THR H H 7.280 0.001 1 498 52 75 THR HA H 4.280 0.001 1 499 52 75 THR HB H 4.118 0.001 1 500 52 75 THR HG2 H 0.864 0.020 1 501 52 75 THR CA C 61.370 0.038 1 502 52 75 THR CB C 69.030 0.009 1 503 52 75 THR CG2 C 21.070 0.400 1 504 52 75 THR N N 108.490 0.018 1 505 53 76 HIS H H 7.327 0.001 1 506 53 76 HIS HA H 4.243 0.001 1 507 53 76 HIS HB2 H 3.284 0.020 2 508 53 76 HIS HB3 H 3.408 0.020 2 509 53 76 HIS HD2 H 7.139 0.020 1 510 53 76 HIS CA C 56.430 0.020 1 511 53 76 HIS CB C 26.207 0.047 1 512 53 76 HIS N N 116.964 0.007 1 513 54 77 LYS H H 8.349 0.020 1 514 54 77 LYS HA H 4.543 0.020 1 515 54 77 LYS HB2 H 1.711 0.020 2 516 54 77 LYS HB3 H 1.570 0.001 2 517 54 77 LYS HD2 H 1.655 0.020 2 518 54 77 LYS HD3 H 1.655 0.020 2 519 54 77 LYS HE2 H 2.921 0.003 2 520 54 77 LYS HE3 H 2.921 0.003 2 521 54 77 LYS HG2 H 1.258 0.020 2 522 54 77 LYS HG3 H 1.468 0.004 2 523 54 77 LYS CA C 54.954 0.400 1 524 54 77 LYS CB C 33.604 0.094 1 525 54 77 LYS CD C 28.570 0.400 1 526 54 77 LYS CE C 41.929 0.169 1 527 54 77 LYS CG C 24.209 0.152 1 528 54 77 LYS N N 118.760 0.400 1 529 55 78 VAL H H 8.333 0.002 1 530 55 78 VAL HA H 4.200 0.001 1 531 55 78 VAL HB H 2.046 0.003 1 532 55 78 VAL HG1 H 0.878 0.002 1 533 55 78 VAL HG2 H 0.878 0.002 1 534 55 78 VAL CA C 61.776 0.027 1 535 55 78 VAL CB C 32.879 0.058 1 536 55 78 VAL CG1 C 20.546 0.121 2 537 55 78 VAL N N 120.818 0.047 1 538 56 79 GLY H H 8.059 0.001 1 539 56 79 GLY HA2 H 3.779 0.001 2 540 56 79 GLY HA3 H 4.008 0.020 2 541 56 79 GLY CA C 44.517 0.077 1 542 56 79 GLY N N 112.180 0.008 1 543 57 80 LEU H H 8.305 0.001 1 544 57 80 LEU HA H 4.417 0.001 1 545 57 80 LEU HB2 H 1.527 0.002 2 546 57 80 LEU HB3 H 1.490 0.001 2 547 57 80 LEU HD1 H 0.802 0.020 1 548 57 80 LEU HD2 H 0.802 0.020 1 549 57 80 LEU HG H 1.527 0.020 1 550 57 80 LEU CA C 55.482 0.003 1 551 57 80 LEU CB C 43.797 0.121 1 552 57 80 LEU CD1 C 24.914 0.400 2 553 57 80 LEU CG C 27.374 0.400 1 554 57 80 LEU N N 118.552 0.057 1 555 58 81 THR H H 6.607 0.020 1 556 58 81 THR HA H 4.769 0.020 1 557 58 81 THR HB H 4.756 0.007 1 558 58 81 THR HG2 H 1.276 0.001 1 559 58 81 THR CA C 58.763 0.400 1 560 58 81 THR CB C 73.348 0.400 1 561 58 81 THR CG2 C 21.712 0.005 1 562 58 81 THR N N 112.208 0.011 1 563 59 82 SER H H 9.534 0.001 1 564 59 82 SER HA H 4.022 0.020 1 565 59 82 SER HB2 H 3.952 0.004 2 566 59 82 SER HB3 H 3.952 0.004 2 567 59 82 SER CA C 62.405 0.400 1 568 59 82 SER CB C 62.405 0.400 1 569 59 82 SER N N 117.828 0.400 1 570 60 83 GLU H H 8.529 0.001 1 571 60 83 GLU HA H 4.181 0.001 1 572 60 83 GLU HB2 H 2.024 0.020 2 573 60 83 GLU HB3 H 2.128 0.020 2 574 60 83 GLU HG2 H 2.379 0.020 2 575 60 83 GLU HG3 H 2.379 0.020 2 576 60 83 GLU CA C 60.079 0.049 1 577 60 83 GLU CB C 29.290 0.132 1 578 60 83 GLU CG C 36.602 0.400 1 579 60 83 GLU N N 121.871 0.042 1 580 61 84 ILE H H 7.811 0.001 1 581 61 84 ILE HA H 3.947 0.002 1 582 61 84 ILE HB H 1.821 0.020 1 583 61 84 ILE HD1 H 0.967 0.020 1 584 61 84 ILE HG12 H 1.130 0.002 2 585 61 84 ILE HG13 H 1.130 0.002 2 586 61 84 ILE HG2 H 1.022 0.020 1 587 61 84 ILE CA C 65.191 0.004 1 588 61 84 ILE CB C 38.752 0.016 1 589 61 84 ILE CD1 C 13.758 0.400 1 590 61 84 ILE CG1 C 30.246 0.024 1 591 61 84 ILE CG2 C 17.731 0.025 1 592 61 84 ILE N N 121.646 0.033 1 593 62 85 LEU H H 8.136 0.001 1 594 62 85 LEU HA H 4.109 0.002 1 595 62 85 LEU HB2 H 1.595 0.003 2 596 62 85 LEU HB3 H 1.933 0.020 2 597 62 85 LEU HD1 H 0.855 0.020 1 598 62 85 LEU HD2 H 0.855 0.020 1 599 62 85 LEU HG H 0.925 0.003 1 600 62 85 LEU CA C 58.236 0.100 1 601 62 85 LEU CB C 41.438 0.302 1 602 62 85 LEU CD1 C 24.819 0.400 2 603 62 85 LEU CG C 26.365 0.133 1 604 62 85 LEU N N 119.672 0.027 1 605 63 86 ASN H H 8.353 0.020 1 606 63 86 ASN HA H 4.651 0.003 1 607 63 86 ASN HB2 H 2.986 0.020 2 608 63 86 ASN HB3 H 2.986 0.020 2 609 63 86 ASN HD22 H 7.788 0.020 2 610 63 86 ASN CA C 56.716 0.039 1 611 63 86 ASN CB C 38.524 0.400 1 612 63 86 ASN N N 119.487 0.400 1 613 63 86 ASN ND2 N 112.980 0.400 1 614 64 87 SER H H 8.239 0.001 1 615 64 87 SER HA H 4.230 0.020 1 616 64 87 SER HB2 H 4.234 0.020 2 617 64 87 SER HB3 H 4.234 0.020 2 618 64 87 SER CA C 62.985 0.400 1 619 64 87 SER N N 117.428 0.014 1 620 65 88 PHE H H 8.747 0.020 1 621 65 88 PHE HA H 3.032 0.020 1 622 65 88 PHE HB2 H 2.720 0.001 2 623 65 88 PHE HB3 H 3.040 0.004 2 624 65 88 PHE HD1 H 6.544 0.020 3 625 65 88 PHE HD2 H 6.544 0.020 3 626 65 88 PHE HE1 H 7.033 0.020 3 627 65 88 PHE HE2 H 7.033 0.020 3 628 65 88 PHE HZ H 7.228 0.020 1 629 65 88 PHE CA C 59.136 0.010 1 630 65 88 PHE CB C 39.015 0.069 1 631 65 88 PHE N N 122.867 0.026 1 632 66 89 GLU H H 8.272 0.001 1 633 66 89 GLU HA H 3.366 0.020 1 634 66 89 GLU HB2 H 1.840 0.020 2 635 66 89 GLU HB3 H 2.072 0.006 2 636 66 89 GLU HG2 H 1.828 0.020 2 637 66 89 GLU HG3 H 2.036 0.020 2 638 66 89 GLU CA C 59.656 0.005 1 639 66 89 GLU CB C 29.026 0.068 1 640 66 89 GLU CG C 34.727 0.291 1 641 66 89 GLU N N 119.931 0.020 1 642 67 90 HIS H H 8.133 0.001 1 643 67 90 HIS HA H 4.307 0.020 1 644 67 90 HIS HB2 H 3.247 0.001 2 645 67 90 HIS HB3 H 3.247 0.001 2 646 67 90 HIS HD2 H 7.263 0.020 1 647 67 90 HIS CA C 59.447 0.400 1 648 67 90 HIS CB C 30.034 0.005 1 649 67 90 HIS N N 115.334 0.032 1 650 68 91 GLU H H 9.040 0.002 1 651 68 91 GLU HA H 4.343 0.020 1 652 68 91 GLU HB2 H 2.169 0.020 2 653 68 91 GLU HB3 H 2.227 0.020 2 654 68 91 GLU HG2 H 2.493 0.002 2 655 68 91 GLU HG3 H 2.493 0.002 2 656 68 91 GLU CA C 56.847 0.400 1 657 68 91 GLU CB C 30.369 0.400 1 658 68 91 GLU CG C 36.484 0.059 1 659 68 91 GLU N N 115.236 0.021 1 660 69 92 PHE H H 7.334 0.001 1 661 69 92 PHE HA H 4.582 0.002 1 662 69 92 PHE HB2 H 2.656 0.020 2 663 69 92 PHE HB3 H 2.914 0.020 2 664 69 92 PHE HD1 H 7.017 0.020 3 665 69 92 PHE HD2 H 7.017 0.020 3 666 69 92 PHE HE1 H 7.419 0.001 3 667 69 92 PHE HE2 H 7.419 0.001 3 668 69 92 PHE HZ H 7.300 0.020 1 669 69 92 PHE CA C 60.127 0.054 1 670 69 92 PHE CB C 41.625 0.037 1 671 69 92 PHE N N 118.008 0.032 1 672 70 93 LEU H H 7.995 0.001 1 673 70 93 LEU HA H 3.375 0.004 1 674 70 93 LEU HB2 H 0.352 0.003 2 675 70 93 LEU HB3 H 1.073 0.001 2 676 70 93 LEU HD1 H 0.371 0.020 1 677 70 93 LEU HD2 H 0.371 0.020 1 678 70 93 LEU HG H 0.329 0.020 1 679 70 93 LEU CA C 58.892 0.380 1 680 70 93 LEU CB C 40.399 0.012 1 681 70 93 LEU CD1 C 22.873 0.400 2 682 70 93 LEU CG C 25.825 0.061 1 683 70 93 LEU N N 120.407 0.022 1 684 71 94 SER H H 7.933 0.020 1 685 71 94 SER HA H 4.178 0.020 1 686 71 94 SER HB2 H 3.937 0.020 2 687 71 94 SER HB3 H 3.937 0.020 2 688 71 94 SER CA C 60.592 0.400 1 689 71 94 SER CB C 63.205 0.400 1 690 71 94 SER N N 109.907 0.017 1 691 72 95 LYS H H 6.748 0.020 1 692 72 95 LYS HA H 4.228 0.002 1 693 72 95 LYS HB2 H 1.579 0.001 2 694 72 95 LYS HB3 H 1.812 0.001 2 695 72 95 LYS HD2 H 1.612 0.020 2 696 72 95 LYS HD3 H 1.612 0.020 2 697 72 95 LYS HE2 H 2.971 0.005 2 698 72 95 LYS HE3 H 2.971 0.005 2 699 72 95 LYS HG2 H 1.251 0.002 2 700 72 95 LYS HG3 H 1.370 0.003 2 701 72 95 LYS CA C 56.607 0.013 1 702 72 95 LYS CB C 32.680 0.058 1 703 72 95 LYS CD C 28.758 0.400 1 704 72 95 LYS CE C 42.218 0.003 1 705 72 95 LYS CG C 24.891 0.036 1 706 72 95 LYS N N 118.651 0.026 1 707 73 96 ARG H H 7.449 0.001 1 708 73 96 ARG HA H 4.147 0.020 1 709 73 96 ARG HB2 H 1.494 0.001 2 710 73 96 ARG HB3 H 1.775 0.001 2 711 73 96 ARG HD2 H 2.764 0.020 2 712 73 96 ARG HD3 H 2.665 0.020 2 713 73 96 ARG HG2 H 1.403 0.001 2 714 73 96 ARG HG3 H 1.344 0.020 2 715 73 96 ARG CA C 56.871 0.039 1 716 73 96 ARG CB C 30.922 0.046 1 717 73 96 ARG CD C 42.995 0.081 1 718 73 96 ARG CG C 26.911 0.048 1 719 73 96 ARG N N 118.316 0.012 1 720 74 97 LEU H H 7.819 0.001 1 721 74 97 LEU HA H 4.447 0.001 1 722 74 97 LEU HB2 H 1.662 0.020 2 723 74 97 LEU HB3 H 1.662 0.020 2 724 74 97 LEU HD1 H 0.869 0.020 1 725 74 97 LEU HD2 H 0.869 0.020 1 726 74 97 LEU HG H 1.591 0.003 1 727 74 97 LEU CA C 55.023 0.038 1 728 74 97 LEU CB C 42.848 0.009 1 729 74 97 LEU CD1 C 23.221 0.400 2 730 74 97 LEU CD2 C 25.049 0.400 2 731 74 97 LEU CG C 27.278 0.037 1 732 74 97 LEU N N 120.164 0.035 1 733 75 98 SER H H 8.099 0.004 1 734 75 98 SER HA H 4.447 0.006 1 735 75 98 SER HB2 H 3.865 0.005 2 736 75 98 SER HB3 H 3.865 0.005 2 737 75 98 SER CA C 58.660 0.400 1 738 75 98 SER CB C 63.919 0.400 1 739 75 98 SER N N 115.596 0.035 1 740 76 99 LYS H H 8.254 0.020 1 741 76 99 LYS HA H 4.241 0.020 1 742 76 99 LYS HB2 H 1.810 0.020 2 743 76 99 LYS HB3 H 1.810 0.020 2 744 76 99 LYS HD2 H 1.686 0.020 2 745 76 99 LYS HD3 H 1.686 0.020 2 746 76 99 LYS HE2 H 2.965 0.020 2 747 76 99 LYS HE3 H 2.965 0.020 2 748 76 99 LYS HG2 H 1.342 0.020 2 749 76 99 LYS HG3 H 1.342 0.020 2 750 76 99 LYS CA C 56.516 0.400 1 751 76 99 LYS CB C 33.360 0.400 1 752 76 99 LYS CD C 28.911 0.400 1 753 76 99 LYS CE C 42.000 0.400 1 754 76 99 LYS CG C 24.659 0.400 1 755 76 99 LYS N N 123.220 0.030 1 756 77 100 ALA H H 8.268 0.001 1 757 77 100 ALA HA H 4.287 0.001 1 758 77 100 ALA HB H 1.365 0.020 1 759 77 100 ALA CA C 52.704 0.022 1 760 77 100 ALA CB C 19.108 0.400 1 761 77 100 ALA N N 125.836 0.012 1 762 78 101 ARG H H 7.869 0.001 1 763 78 101 ARG HA H 4.289 0.020 1 764 78 101 ARG HB2 H 1.687 0.020 2 765 78 101 ARG HB3 H 1.687 0.020 2 766 78 101 ARG HG2 H 1.390 0.020 2 767 78 101 ARG HG3 H 1.390 0.020 2 768 78 101 ARG CA C 57.371 0.400 1 769 78 101 ARG CB C 31.523 0.400 1 770 78 101 ARG N N 125.268 0.027 1 stop_ save_