data_17578 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the S. cerevisiae H/ACA RNP protein Nhp2p-S82W mutant ; _BMRB_accession_number 17578 _BMRB_flat_file_name bmr17578.str _Entry_type original _Submission_date 2011-04-07 _Accession_date 2011-04-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Koo Bon-Kyung . . 2 Park Chin-Ju . . 3 Fernandez Cesar F. . 4 Chim Nicholas . . 5 Ding Yi . . 6 Chanfreau Guillaume . . 7 Feigon Juli . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 501 "13C chemical shifts" 351 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-14 update BMRB 'update entry citation' 2011-06-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17579 'H/ACA RNP protein Nhp2p' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of H/ACA RNP protein Nhp2p reveals cis/trans isomerization of a conserved proline at the RNA and Nop10 binding interface.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21708174 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Koo Bon-Kyung . . 2 Park Chin-Ju . . 3 Fernandez Cesar F. . 4 Chim Nicholas . . 5 Ding Yi . . 6 Chanfreau Guillaume . . 7 Feigon Juli . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 411 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 927 _Page_last 942 _Year 2011 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_1 _Saveframe_category citation _Citation_full . _Citation_title 'Crystal structure of an H/ACA box ribonucleoprotein particle' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16943774 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Ling . . 2 Ye Keqiong . . stop_ _Journal_abbreviation Nature _Journal_name_full . _Journal_volume 443 _Journal_issue 21 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 302 _Page_last 307 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'H/ACA RNP protein Nhp2p-S82W mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'H/ACA RNP protein Nhp2p-S82W mutant' $Nhp2p-S82W 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_Nhp2p-S82W _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Nhp2p-S82W _Molecular_mass 13306.792 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; SKKLNKKVLKTVKKASKAKN VKRGVKEVVKALRKGEKGLV VIAGDIWPADVISHIPVLCE DHSVPYIFIPSKQDLGAAGA TKRPTSVVFIVPGSNKKKDG KNKEEEYKESFNEVVKEVQA L ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 36 SER 2 37 LYS 3 38 LYS 4 39 LEU 5 40 ASN 6 41 LYS 7 42 LYS 8 43 VAL 9 44 LEU 10 45 LYS 11 46 THR 12 47 VAL 13 48 LYS 14 49 LYS 15 50 ALA 16 51 SER 17 52 LYS 18 53 ALA 19 54 LYS 20 55 ASN 21 56 VAL 22 57 LYS 23 58 ARG 24 59 GLY 25 60 VAL 26 61 LYS 27 62 GLU 28 63 VAL 29 64 VAL 30 65 LYS 31 66 ALA 32 67 LEU 33 68 ARG 34 69 LYS 35 70 GLY 36 71 GLU 37 72 LYS 38 73 GLY 39 74 LEU 40 75 VAL 41 76 VAL 42 77 ILE 43 78 ALA 44 79 GLY 45 80 ASP 46 81 ILE 47 82 TRP 48 83 PRO 49 84 ALA 50 85 ASP 51 86 VAL 52 87 ILE 53 88 SER 54 89 HIS 55 90 ILE 56 91 PRO 57 92 VAL 58 93 LEU 59 94 CYS 60 95 GLU 61 96 ASP 62 97 HIS 63 98 SER 64 99 VAL 65 100 PRO 66 101 TYR 67 102 ILE 68 103 PHE 69 104 ILE 70 105 PRO 71 106 SER 72 107 LYS 73 108 GLN 74 109 ASP 75 110 LEU 76 111 GLY 77 112 ALA 78 113 ALA 79 114 GLY 80 115 ALA 81 116 THR 82 117 LYS 83 118 ARG 84 119 PRO 85 120 THR 86 121 SER 87 122 VAL 88 123 VAL 89 124 PHE 90 125 ILE 91 126 VAL 92 127 PRO 93 128 GLY 94 129 SER 95 130 ASN 96 131 LYS 97 132 LYS 98 133 LYS 99 134 ASP 100 135 GLY 101 136 LYS 102 137 ASN 103 138 LYS 104 139 GLU 105 140 GLU 106 141 GLU 107 142 TYR 108 143 LYS 109 144 GLU 110 145 SER 111 146 PHE 112 147 ASN 113 148 GLU 114 149 VAL 115 150 VAL 116 151 LYS 117 152 GLU 118 153 VAL 119 154 GLN 120 155 ALA 121 156 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-29 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 17579 Nhp2p 100.00 121 99.17 99.17 3.67e-76 PDB 2LBW "Solution Structure Of The S. Cerevisiae HACA RNP PROTEIN NHP2P-S82w Mutant" 100.00 121 100.00 100.00 1.18e-77 PDB 2LBX "Solution Structure Of The S. Cerevisiae HACA RNP PROTEIN NHP2P" 100.00 121 99.17 99.17 3.67e-76 DBJ GAA22045 "K7_Nhp2p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 156 99.17 99.17 6.30e-76 EMBL CAA40885 "high mobility group-like nuclear protein 2 [Saccharomyces cerevisiae]" 100.00 173 99.17 99.17 4.62e-76 EMBL CAA67483 "high-mobility-group-like protein [Saccharomyces cerevisiae]" 100.00 173 99.17 99.17 4.62e-76 EMBL CAA98786 "NHP2 [Saccharomyces cerevisiae]" 100.00 173 99.17 99.17 4.62e-76 EMBL CAY79077 "Nhp2p [Saccharomyces cerevisiae EC1118]" 100.00 156 99.17 99.17 6.30e-76 GB AHY74809 "Nhp2p [Saccharomyces cerevisiae YJM993]" 100.00 156 99.17 99.17 6.30e-76 GB AJP37550 "Nhp2p [Saccharomyces cerevisiae YJM1078]" 100.00 156 99.17 99.17 6.30e-76 GB AJU57662 "Nhp2p [Saccharomyces cerevisiae YJM189]" 100.00 156 99.17 99.17 6.30e-76 GB AJU58365 "Nhp2p [Saccharomyces cerevisiae YJM193]" 100.00 156 99.17 99.17 6.30e-76 GB AJU59054 "Nhp2p [Saccharomyces cerevisiae YJM195]" 100.00 156 99.17 99.17 6.30e-76 REF NP_010073 "snoRNA-binding protein NHP2 [Saccharomyces cerevisiae S288c]" 100.00 156 99.17 99.17 6.30e-76 SP P32495 "RecName: Full=H/ACA ribonucleoprotein complex subunit 2; AltName: Full=H/ACA snoRNP protein NHP2; AltName: Full=High mobility g" 100.00 156 99.17 99.17 6.30e-76 TPG DAA11656 "TPA: snoRNA-binding protein NHP2 [Saccharomyces cerevisiae S288c]" 100.00 156 99.17 99.17 6.30e-76 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Nhp2p-S82W 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $Nhp2p-S82W 'recombinant technology' . Saccharomyces cerevisiae . pET24a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C_15N_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling HEPES 20 mM '[U-13C; U-15N]' 'potassium chloride' 200 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_15N_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling HEPES 20 mM [U-15N] 'potassium chloride' 200 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_13C_15N_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling HEPES 20 mM '[U-13C; U-15N]' 'potassium chloride' 200 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 10 % '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 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C_15N_sample save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C_15N_sample save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C_15N_sample save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $15N_sample save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C_15N_sample save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C_15N_sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N_sample save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_sample save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $13C_15N_sample save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $13C_15N_sample 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' 0.2 . M pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . 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 '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '2D 1H-15N HSQC' '3D C(CO)NH' stop_ loop_ _Sample_label $13C_15N_sample $15N_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'H/ACA RNP protein Nhp2p-S82W mutant' _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 36 1 SER HA H 4.720 0.03 1 2 36 1 SER HB3 H 3.985 0.03 2 3 36 1 SER H H 8.122 0.03 1 4 36 1 SER C C 179.339 0.30 1 5 36 1 SER CA C 61.702 0.30 1 6 36 1 SER N N 116.162 0.30 1 7 37 2 LYS H H 7.786 0.03 1 8 37 2 LYS HA H 4.064 0.03 1 9 37 2 LYS HB2 H 1.943 0.03 2 10 37 2 LYS HG2 H 1.543 0.03 2 11 37 2 LYS N N 124.035 0.30 1 12 38 3 LYS HA H 4.026 0.03 1 13 38 3 LYS HB2 H 1.759 0.03 2 14 38 3 LYS HG2 H 1.402 0.03 2 15 38 3 LYS C C 179.176 0.30 1 16 38 3 LYS CA C 59.781 0.30 1 17 38 3 LYS CB C 32.626 0.30 1 18 38 3 LYS CG C 25.503 0.30 1 19 39 4 LEU H H 7.877 0.03 1 20 39 4 LEU HA H 4.159 0.03 1 21 39 4 LEU HB2 H 1.811 0.03 2 22 39 4 LEU HG H 1.479 0.03 1 23 39 4 LEU HD1 H 0.888 0.03 4 24 39 4 LEU HD2 H 0.857 0.03 4 25 39 4 LEU C C 178.232 0.30 1 26 39 4 LEU CA C 57.470 0.30 1 27 39 4 LEU CB C 40.343 0.30 1 28 39 4 LEU CG C 26.574 0.30 1 29 39 4 LEU N N 122.003 0.30 1 30 40 5 ASN H H 9.313 0.03 1 31 40 5 ASN HA H 3.997 0.03 1 32 40 5 ASN HB2 H 2.850 0.03 2 33 40 5 ASN HB3 H 2.473 0.03 2 34 40 5 ASN HD22 H 7.509 0.03 2 35 40 5 ASN C C 176.054 0.30 1 36 40 5 ASN CA C 57.622 0.30 1 37 40 5 ASN CB C 40.113 0.30 1 38 40 5 ASN N N 118.692 0.30 1 39 40 5 ASN ND2 N 111.540 0.30 1 40 41 6 LYS H H 7.230 0.03 1 41 41 6 LYS HA H 3.928 0.03 1 42 41 6 LYS HB2 H 1.916 0.03 2 43 41 6 LYS HG2 H 1.534 0.03 2 44 41 6 LYS HD2 H 1.691 0.03 2 45 41 6 LYS HE2 H 2.907 0.03 2 46 41 6 LYS C C 179.133 0.30 1 47 41 6 LYS CA C 59.909 0.30 1 48 41 6 LYS CB C 32.256 0.30 1 49 41 6 LYS CG C 25.433 0.30 1 50 41 6 LYS CD C 29.220 0.30 1 51 41 6 LYS N N 115.497 0.30 1 52 42 7 LYS H H 7.367 0.03 1 53 42 7 LYS HA H 4.040 0.03 1 54 42 7 LYS HB2 H 1.872 0.03 2 55 42 7 LYS HG2 H 1.390 0.03 2 56 42 7 LYS HE2 H 2.853 0.03 2 57 42 7 LYS C C 180.272 0.30 1 58 42 7 LYS CA C 59.988 0.30 1 59 42 7 LYS CB C 33.462 0.30 1 60 42 7 LYS CG C 25.501 0.30 1 61 42 7 LYS N N 118.961 0.30 1 62 43 8 VAL H H 9.215 0.03 1 63 43 8 VAL HA H 3.303 0.03 1 64 43 8 VAL HB H 2.199 0.03 1 65 43 8 VAL HG1 H 0.816 0.03 4 66 43 8 VAL HG2 H 0.722 0.03 4 67 43 8 VAL CA C 67.430 0.30 1 68 43 8 VAL CB C 31.374 0.30 1 69 43 8 VAL CG2 C 23.016 0.30 2 70 43 8 VAL N N 122.400 0.30 1 71 44 9 LEU H H 8.471 0.03 1 72 44 9 LEU HA H 3.833 0.03 1 73 44 9 LEU HB2 H 1.858 0.03 2 74 44 9 LEU HB3 H 1.357 0.03 2 75 44 9 LEU HG H 1.339 0.03 1 76 44 9 LEU HD1 H 0.862 0.03 4 77 44 9 LEU HD2 H 0.665 0.03 4 78 44 9 LEU CA C 58.453 0.30 1 79 44 9 LEU CB C 41.171 0.30 1 80 44 9 LEU CG C 27.044 0.30 1 81 44 9 LEU CD1 C 26.512 0.30 2 82 44 9 LEU N N 119.626 0.30 1 83 45 10 LYS H H 7.883 0.03 1 84 45 10 LYS HA H 4.026 0.03 1 85 45 10 LYS HB2 H 1.917 0.03 2 86 45 10 LYS HG2 H 1.618 0.03 2 87 45 10 LYS HG3 H 1.382 0.03 2 88 45 10 LYS HD2 H 1.663 0.03 2 89 45 10 LYS HE2 H 3.019 0.03 2 90 45 10 LYS CA C 59.919 0.30 1 91 45 10 LYS CB C 32.430 0.30 1 92 45 10 LYS CG C 25.375 0.30 1 93 45 10 LYS N N 119.761 0.30 1 94 46 11 THR H H 7.805 0.03 1 95 46 11 THR HA H 4.339 0.03 1 96 46 11 THR HB H 3.832 0.03 1 97 46 11 THR HG2 H 1.355 0.03 1 98 46 11 THR C C 175.987 0.30 1 99 46 11 THR CB C 68.013 0.30 1 100 46 11 THR CG2 C 21.840 0.30 1 101 46 11 THR N N 116.469 0.30 1 102 47 12 VAL H H 8.782 0.03 1 103 47 12 VAL HA H 3.232 0.03 1 104 47 12 VAL HB H 2.180 0.03 1 105 47 12 VAL HG1 H 0.899 0.03 4 106 47 12 VAL HG2 H 0.732 0.03 4 107 47 12 VAL CA C 67.331 0.30 1 108 47 12 VAL CB C 31.438 0.30 1 109 47 12 VAL CG1 C 23.852 0.30 2 110 47 12 VAL CG2 C 19.283 0.30 2 111 47 12 VAL N N 121.907 0.30 1 112 48 13 LYS H H 8.171 0.03 1 113 48 13 LYS HA H 4.258 0.03 1 114 48 13 LYS HB2 H 1.965 0.03 2 115 48 13 LYS HG2 H 1.409 0.03 2 116 48 13 LYS HD2 H 1.661 0.03 2 117 48 13 LYS C C 179.808 0.30 1 118 48 13 LYS CA C 59.999 0.30 1 119 48 13 LYS CB C 32.553 0.30 1 120 48 13 LYS CG C 24.555 0.30 1 121 48 13 LYS CD C 29.512 0.30 1 122 48 13 LYS N N 122.393 0.30 1 123 49 14 LYS H H 7.941 0.03 1 124 49 14 LYS HA H 3.973 0.03 1 125 49 14 LYS HB2 H 1.682 0.03 2 126 49 14 LYS HG2 H 1.500 0.03 2 127 49 14 LYS HE2 H 2.983 0.03 2 128 49 14 LYS CA C 59.811 0.30 1 129 49 14 LYS CB C 33.389 0.30 1 130 49 14 LYS CG C 25.932 0.30 1 131 49 14 LYS N N 118.852 0.30 1 132 50 15 ALA H H 8.544 0.03 1 133 50 15 ALA HA H 3.496 0.03 1 134 50 15 ALA HB H 0.850 0.03 1 135 50 15 ALA CA C 54.709 0.30 1 136 50 15 ALA CB C 18.917 0.30 1 137 50 15 ALA N N 122.047 0.30 1 138 51 16 SER H H 8.551 0.03 1 139 51 16 SER HA H 4.730 0.03 1 140 51 16 SER HB2 H 4.092 0.03 2 141 51 16 SER HB3 H 3.954 0.03 2 142 51 16 SER C C 178.560 0.30 1 143 51 16 SER CA C 61.680 0.30 1 144 51 16 SER CB C 62.551 0.30 1 145 51 16 SER N N 116.561 0.30 1 146 52 17 LYS H H 7.578 0.03 1 147 52 17 LYS HA H 4.072 0.03 1 148 52 17 LYS HB2 H 1.942 0.03 2 149 52 17 LYS HG2 H 1.551 0.03 2 150 52 17 LYS HE2 H 3.112 0.03 2 151 52 17 LYS C C 177.377 0.30 1 152 52 17 LYS CA C 58.931 0.30 1 153 52 17 LYS CB C 31.961 0.30 1 154 52 17 LYS CG C 24.885 0.30 1 155 52 17 LYS CD C 29.168 0.30 1 156 52 17 LYS N N 124.890 0.30 1 157 53 18 ALA H H 7.112 0.03 1 158 53 18 ALA HA H 4.285 0.03 1 159 53 18 ALA HB H 1.456 0.03 1 160 53 18 ALA C C 175.061 0.30 1 161 53 18 ALA CA C 51.822 0.30 1 162 53 18 ALA CB C 19.390 0.30 1 163 53 18 ALA N N 118.628 0.30 1 164 54 19 LYS H H 7.653 0.03 1 165 54 19 LYS HA H 4.026 0.03 1 166 54 19 LYS HB2 H 1.936 0.03 2 167 54 19 LYS HG2 H 1.385 0.03 2 168 54 19 LYS HE2 H 2.966 0.03 2 169 54 19 LYS CA C 57.222 0.30 1 170 54 19 LYS CB C 28.387 0.30 1 171 54 19 LYS CG C 25.089 0.30 1 172 54 19 LYS N N 111.984 0.30 1 173 55 20 ASN H H 8.118 0.03 1 174 55 20 ASN HA H 5.102 0.03 1 175 55 20 ASN HB2 H 3.351 0.03 2 176 55 20 ASN C C 172.975 0.30 1 177 55 20 ASN CA C 51.215 0.30 1 178 55 20 ASN CB C 40.316 0.30 1 179 55 20 ASN N N 116.088 0.30 1 180 56 21 VAL H H 7.628 0.03 1 181 56 21 VAL HA H 4.938 0.03 1 182 56 21 VAL HB H 1.804 0.03 1 183 56 21 VAL HG1 H 0.694 0.03 4 184 56 21 VAL HG2 H 0.660 0.03 4 185 56 21 VAL C C 175.409 0.30 1 186 56 21 VAL CA C 60.901 0.30 1 187 56 21 VAL CB C 35.368 0.30 1 188 56 21 VAL CG1 C 22.406 0.30 2 189 56 21 VAL N N 114.959 0.30 1 190 57 22 LYS H H 8.987 0.03 1 191 57 22 LYS HA H 4.712 0.03 1 192 57 22 LYS HB2 H 1.834 0.03 2 193 57 22 LYS HB3 H 1.598 0.03 2 194 57 22 LYS HG2 H 1.402 0.03 2 195 57 22 LYS HE2 H 2.962 0.03 2 196 57 22 LYS C C 175.394 0.30 1 197 57 22 LYS CA C 54.485 0.30 1 198 57 22 LYS CB C 33.669 0.30 1 199 57 22 LYS CG C 25.171 0.30 1 200 57 22 LYS CD C 28.763 0.30 1 201 57 22 LYS N N 126.485 0.30 1 202 58 23 ARG H H 9.024 0.03 1 203 58 23 ARG HA H 4.837 0.03 1 204 58 23 ARG HB2 H 1.759 0.03 2 205 58 23 ARG HB3 H 1.720 0.03 2 206 58 23 ARG HG2 H 1.551 0.03 2 207 58 23 ARG HG3 H 1.430 0.03 2 208 58 23 ARG HD2 H 3.206 0.03 2 209 58 23 ARG C C 175.930 0.30 1 210 58 23 ARG CA C 55.872 0.30 1 211 58 23 ARG CB C 33.513 0.30 1 212 58 23 ARG CG C 27.885 0.30 1 213 58 23 ARG CD C 43.456 0.30 1 214 58 23 ARG N N 122.011 0.30 1 215 59 24 GLY H H 8.315 0.03 1 216 59 24 GLY HA2 H 4.502 0.03 2 217 59 24 GLY HA3 H 4.088 0.03 2 218 59 24 GLY CA C 44.790 0.30 1 219 59 24 GLY N N 111.007 0.30 1 220 60 25 VAL H H 8.152 0.03 1 221 60 25 VAL HA H 3.156 0.03 1 222 60 25 VAL HB H 2.029 0.03 1 223 60 25 VAL HG1 H 1.070 0.03 4 224 60 25 VAL HG2 H 1.035 0.03 4 225 60 25 VAL C C 176.562 0.30 1 226 60 25 VAL CA C 68.037 0.30 1 227 60 25 VAL CB C 32.050 0.30 1 228 60 25 VAL CG1 C 23.034 0.30 2 229 60 25 VAL CG2 C 21.464 0.30 2 230 60 25 VAL N N 119.423 0.30 1 231 61 26 LYS H H 8.156 0.03 1 232 61 26 LYS HA H 3.919 0.03 1 233 61 26 LYS HB2 H 1.822 0.03 2 234 61 26 LYS HG2 H 1.537 0.03 2 235 61 26 LYS HE2 H 2.984 0.03 2 236 61 26 LYS C C 180.130 0.30 1 237 61 26 LYS CA C 60.157 0.30 1 238 61 26 LYS CB C 32.041 0.30 1 239 61 26 LYS CG C 25.409 0.30 1 240 61 26 LYS CE C 42.017 0.30 1 241 61 26 LYS N N 117.316 0.30 1 242 62 27 GLU H H 8.531 0.03 1 243 62 27 GLU HA H 3.961 0.03 1 244 62 27 GLU HB2 H 1.942 0.03 2 245 62 27 GLU HG2 H 2.528 0.03 2 246 62 27 GLU HG3 H 2.325 0.03 2 247 62 27 GLU CA C 58.787 0.30 1 248 62 27 GLU CB C 29.843 0.30 1 249 62 27 GLU CG C 37.129 0.30 1 250 62 27 GLU N N 117.535 0.30 1 251 63 28 VAL H H 8.255 0.03 1 252 63 28 VAL HA H 3.498 0.03 1 253 63 28 VAL HB H 1.940 0.03 1 254 63 28 VAL HG1 H 0.899 0.03 4 255 63 28 VAL HG2 H 0.572 0.03 4 256 63 28 VAL CA C 68.099 0.30 1 257 63 28 VAL CB C 31.376 0.30 1 258 63 28 VAL CG1 C 24.650 0.30 2 259 63 28 VAL CG2 C 20.364 0.30 2 260 63 28 VAL N N 120.589 0.30 1 261 64 29 VAL H H 8.535 0.03 1 262 64 29 VAL HA H 3.359 0.03 1 263 64 29 VAL HB H 2.064 0.03 1 264 64 29 VAL HG1 H 0.934 0.03 4 265 64 29 VAL HG2 H 0.868 0.03 4 266 64 29 VAL C C 177.549 0.30 1 267 64 29 VAL CA C 67.456 0.30 1 268 64 29 VAL CB C 31.233 0.30 1 269 64 29 VAL CG1 C 23.606 0.30 2 270 64 29 VAL CG2 C 21.155 0.30 2 271 64 29 VAL N N 118.570 0.30 1 272 65 30 LYS H H 7.538 0.03 1 273 65 30 LYS HA H 3.875 0.03 1 274 65 30 LYS HB2 H 1.840 0.03 2 275 65 30 LYS HG2 H 1.536 0.03 2 276 65 30 LYS HG3 H 1.321 0.03 2 277 65 30 LYS HE2 H 2.906 0.03 2 278 65 30 LYS CA C 59.811 0.30 1 279 65 30 LYS CB C 32.715 0.30 1 280 65 30 LYS CG C 25.096 0.30 1 281 65 30 LYS N N 117.926 0.30 1 282 66 31 ALA H H 7.496 0.03 1 283 66 31 ALA HA H 4.071 0.03 1 284 66 31 ALA HB H 1.489 0.03 1 285 66 31 ALA C C 179.596 0.30 1 286 66 31 ALA CA C 55.051 0.30 1 287 66 31 ALA CB C 18.901 0.30 1 288 66 31 ALA N N 120.475 0.30 1 289 67 32 LEU H H 8.376 0.03 1 290 67 32 LEU HA H 3.854 0.03 1 291 67 32 LEU HB2 H 1.811 0.03 2 292 67 32 LEU HB3 H 0.658 0.03 2 293 67 32 LEU HG H 3.155 0.03 1 294 67 32 LEU HD2 H 0.443 0.03 4 295 67 32 LEU CA C 57.859 0.30 1 296 67 32 LEU CB C 42.442 0.30 1 297 67 32 LEU CG C 26.721 0.30 1 298 67 32 LEU CD2 C 21.869 0.30 2 299 67 32 LEU N N 119.357 0.30 1 300 68 33 ARG H H 8.091 0.03 1 301 68 33 ARG HA H 3.802 0.03 1 302 68 33 ARG HB2 H 1.824 0.03 2 303 68 33 ARG HG2 H 1.404 0.03 2 304 68 33 ARG HD2 H 3.147 0.03 2 305 68 33 ARG CA C 59.306 0.30 1 306 68 33 ARG CB C 29.759 0.30 1 307 68 33 ARG CG C 28.812 0.30 1 308 68 33 ARG CD C 43.704 0.30 1 309 68 33 ARG N N 116.045 0.30 1 310 69 34 LYS H H 7.616 0.03 1 311 69 34 LYS HA H 4.255 0.03 1 312 69 34 LYS HB2 H 1.965 0.03 2 313 69 34 LYS HG2 H 1.580 0.03 2 314 69 34 LYS HD2 H 1.662 0.03 2 315 69 34 LYS HE2 H 2.968 0.03 2 316 69 34 LYS C C 176.831 0.30 1 317 69 34 LYS CA C 56.548 0.30 1 318 69 34 LYS CB C 32.710 0.30 1 319 69 34 LYS CG C 25.087 0.30 1 320 69 34 LYS CD C 29.158 0.30 1 321 69 34 LYS N N 117.845 0.30 1 322 70 35 GLY H H 7.739 0.03 1 323 70 35 GLY HA2 H 4.252 0.03 2 324 70 35 GLY HA3 H 3.867 0.03 2 325 70 35 GLY CA C 45.537 0.30 1 326 70 35 GLY N N 106.783 0.30 1 327 71 36 GLU H H 7.698 0.03 1 328 71 36 GLU HA H 4.226 0.03 1 329 71 36 GLU HB2 H 1.813 0.03 2 330 71 36 GLU HB3 H 1.579 0.03 2 331 71 36 GLU HG2 H 2.181 0.03 2 332 71 36 GLU C C 175.400 0.30 1 333 71 36 GLU CA C 57.414 0.30 1 334 71 36 GLU CB C 29.442 0.30 1 335 71 36 GLU CG C 36.831 0.30 1 336 71 36 GLU N N 119.424 0.30 1 337 72 37 LYS H H 8.223 0.03 1 338 72 37 LYS HA H 4.903 0.03 1 339 72 37 LYS HB2 H 2.130 0.03 2 340 72 37 LYS HB3 H 1.739 0.03 2 341 72 37 LYS HG2 H 1.572 0.03 2 342 72 37 LYS HD2 H 1.709 0.03 2 343 72 37 LYS HE2 H 3.003 0.03 2 344 72 37 LYS C C 175.809 0.30 1 345 72 37 LYS CA C 53.791 0.30 1 346 72 37 LYS CB C 34.781 0.30 1 347 72 37 LYS CG C 24.538 0.30 1 348 72 37 LYS N N 118.290 0.30 1 349 73 38 GLY H H 7.217 0.03 1 350 73 38 GLY HA2 H 4.119 0.03 2 351 73 38 GLY HA3 H 3.820 0.03 2 352 73 38 GLY C C 171.884 0.30 1 353 73 38 GLY CA C 46.360 0.30 1 354 73 38 GLY N N 104.682 0.30 1 355 74 39 LEU H H 8.945 0.03 1 356 74 39 LEU HA H 4.994 0.03 1 357 74 39 LEU HB2 H 1.801 0.03 2 358 74 39 LEU HB3 H 1.373 0.03 2 359 74 39 LEU HG H 1.347 0.03 1 360 74 39 LEU HD1 H 0.702 0.03 4 361 74 39 LEU HD2 H 0.606 0.03 4 362 74 39 LEU C C 174.380 0.30 1 363 74 39 LEU CA C 54.363 0.30 1 364 74 39 LEU CB C 47.028 0.30 1 365 74 39 LEU CD2 C 26.438 0.30 2 366 74 39 LEU N N 125.372 0.30 1 367 75 40 VAL H H 8.551 0.03 1 368 75 40 VAL HA H 4.644 0.03 1 369 75 40 VAL HB H 1.796 0.03 1 370 75 40 VAL HG1 H 0.458 0.03 4 371 75 40 VAL HG2 H 0.154 0.03 4 372 75 40 VAL C C 173.667 0.30 1 373 75 40 VAL CA C 62.273 0.30 1 374 75 40 VAL CB C 32.591 0.30 1 375 75 40 VAL CG1 C 21.708 0.30 2 376 75 40 VAL CG2 C 23.727 0.30 2 377 75 40 VAL N N 130.967 0.30 1 378 76 41 VAL H H 8.804 0.03 1 379 76 41 VAL HA H 4.660 0.03 1 380 76 41 VAL HB H 2.988 0.03 1 381 76 41 VAL HG1 H 0.697 0.03 4 382 76 41 VAL HG2 H 0.574 0.03 4 383 76 41 VAL C C 173.669 0.30 1 384 76 41 VAL CA C 60.899 0.30 1 385 76 41 VAL CB C 33.346 0.30 1 386 76 41 VAL CG1 C 23.139 0.30 2 387 76 41 VAL CG2 C 20.047 0.30 2 388 76 41 VAL N N 127.493 0.30 1 389 77 42 ILE H H 8.613 0.03 1 390 77 42 ILE HA H 4.444 0.03 1 391 77 42 ILE HB H 0.536 0.03 1 392 77 42 ILE HG12 H 1.169 0.03 2 393 77 42 ILE HG13 H 0.323 0.03 2 394 77 42 ILE HG2 H 0.872 0.03 1 395 77 42 ILE HD1 H -0.002 0.03 4 396 77 42 ILE C C 174.817 0.30 1 397 77 42 ILE CA C 59.700 0.30 1 398 77 42 ILE CB C 39.977 0.30 1 399 77 42 ILE CG1 C 28.342 0.30 1 400 77 42 ILE CG2 C 19.826 0.30 1 401 77 42 ILE N N 125.646 0.30 1 402 78 43 ALA H H 8.565 0.03 1 403 78 43 ALA HA H 4.459 0.03 1 404 78 43 ALA HB H 1.484 0.03 1 405 78 43 ALA C C 177.584 0.30 1 406 78 43 ALA CA C 52.372 0.30 1 407 78 43 ALA CB C 19.504 0.30 1 408 78 43 ALA N N 128.691 0.30 1 409 79 44 GLY H H 9.083 0.03 1 410 79 44 GLY HA2 H 4.288 0.03 2 411 79 44 GLY HA3 H 3.384 0.03 2 412 79 44 GLY C C 173.252 0.30 1 413 79 44 GLY CA C 45.764 0.30 1 414 79 44 GLY N N 103.957 0.30 1 415 80 45 ASP H H 8.695 0.03 1 416 80 45 ASP HA H 4.918 0.03 1 417 80 45 ASP HB2 H 2.944 0.03 2 418 80 45 ASP HB3 H 2.619 0.03 2 419 80 45 ASP CA C 52.689 0.30 1 420 80 45 ASP CB C 39.118 0.30 1 421 80 45 ASP N N 118.632 0.30 1 422 81 46 ILE H H 6.730 0.03 1 423 81 46 ILE HA H 4.179 0.03 1 424 81 46 ILE HB H 1.812 0.03 1 425 81 46 ILE HG12 H 1.395 0.03 2 426 81 46 ILE HG2 H 0.945 0.03 1 427 81 46 ILE HD1 H 0.922 0.03 4 428 81 46 ILE C C 172.890 0.30 1 429 81 46 ILE CA C 59.242 0.30 1 430 81 46 ILE CB C 39.253 0.30 1 431 81 46 ILE CG1 C 27.813 0.30 1 432 81 46 ILE CG2 C 18.233 0.30 1 433 81 46 ILE N N 117.935 0.30 1 434 82 47 TRP H H 7.804 0.03 1 435 82 47 TRP HA H 4.587 0.03 1 436 82 47 TRP HB2 H 3.146 0.03 2 437 82 47 TRP HD1 H 7.222 0.03 1 438 82 47 TRP HE1 H 10.216 0.03 1 439 82 47 TRP CA C 55.386 0.30 1 440 82 47 TRP CB C 32.147 0.30 1 441 82 47 TRP N N 123.585 0.30 1 442 82 47 TRP NE1 N 129.730 0.30 1 443 83 48 PRO HA H 4.248 0.03 1 444 83 48 PRO HB3 H 1.797 0.03 2 445 83 48 PRO HG2 H 1.272 0.03 2 446 83 48 PRO HD2 H 3.617 0.03 2 447 83 48 PRO CA C 62.712 0.30 1 448 83 48 PRO CB C 34.011 0.30 1 449 83 48 PRO CG C 24.780 0.30 1 450 84 49 ALA H H 8.198 0.03 1 451 84 49 ALA HA H 3.969 0.03 1 452 84 49 ALA HB H 1.316 0.03 1 453 84 49 ALA CA C 54.183 0.30 1 454 84 49 ALA CB C 19.404 0.30 1 455 84 49 ALA N N 121.827 0.30 1 456 85 50 ASP H H 8.008 0.03 1 457 85 50 ASP HA H 4.301 0.03 1 458 85 50 ASP HB2 H 2.565 0.03 2 459 85 50 ASP C C 177.428 0.30 1 460 85 50 ASP CA C 55.777 0.30 1 461 85 50 ASP CB C 40.060 0.30 1 462 85 50 ASP N N 114.049 0.30 1 463 86 51 VAL H H 7.542 0.03 1 464 86 51 VAL HA H 3.841 0.03 1 465 86 51 VAL HB H 2.064 0.03 1 466 86 51 VAL HG1 H 1.007 0.03 4 467 86 51 VAL HG2 H 0.971 0.03 4 468 86 51 VAL C C 176.231 0.30 1 469 86 51 VAL CA C 65.332 0.30 1 470 86 51 VAL CB C 32.123 0.30 1 471 86 51 VAL CG1 C 21.572 0.30 2 472 86 51 VAL N N 116.790 0.30 1 473 87 52 ILE H H 7.310 0.03 1 474 87 52 ILE HA H 4.638 0.03 1 475 87 52 ILE HB H 2.111 0.03 1 476 87 52 ILE HG12 H 1.448 0.03 2 477 87 52 ILE HG13 H 1.277 0.03 2 478 87 52 ILE HG2 H 1.020 0.03 1 479 87 52 ILE HD1 H 0.897 0.03 4 480 87 52 ILE C C 178.026 0.30 1 481 87 52 ILE CA C 59.806 0.30 1 482 87 52 ILE CB C 40.742 0.30 1 483 87 52 ILE CG2 C 20.269 0.30 1 484 87 52 ILE N N 107.529 0.30 1 485 88 53 SER H H 7.827 0.03 1 486 88 53 SER HA H 4.566 0.03 1 487 88 53 SER HB3 H 3.658 0.03 2 488 88 53 SER CA C 61.760 0.30 1 489 88 53 SER CB C 62.391 0.30 1 490 88 53 SER N N 116.004 0.30 1 491 89 54 HIS HA H 4.572 0.03 1 492 89 54 HIS HB2 H 2.969 0.03 2 493 89 54 HIS HD2 H 6.885 0.03 1 494 89 54 HIS CA C 56.789 0.30 1 495 89 54 HIS CB C 30.527 0.30 1 496 90 55 ILE H H 7.764 0.03 1 497 90 55 ILE HA H 3.512 0.03 1 498 90 55 ILE HB H 2.005 0.03 1 499 90 55 ILE HG2 H 0.520 0.03 1 500 90 55 ILE HD1 H 0.413 0.03 4 501 90 55 ILE CA C 65.424 0.30 1 502 90 55 ILE CB C 34.176 0.30 1 503 90 55 ILE N N 120.579 0.30 1 504 91 56 PRO HA H 2.942 0.03 1 505 91 56 PRO HB3 H 1.660 0.03 2 506 91 56 PRO HG2 H 1.400 0.03 2 507 91 56 PRO C C 177.032 0.30 1 508 91 56 PRO CA C 66.842 0.30 1 509 91 56 PRO CB C 31.206 0.30 1 510 91 56 PRO CG C 29.086 0.30 1 511 92 57 VAL H H 6.497 0.03 1 512 92 57 VAL HA H 3.574 0.03 1 513 92 57 VAL HB H 1.977 0.03 1 514 92 57 VAL HG1 H 0.971 0.03 4 515 92 57 VAL HG2 H 0.923 0.03 4 516 92 57 VAL CA C 65.900 0.30 1 517 92 57 VAL CB C 31.600 0.30 1 518 92 57 VAL CG1 C 22.169 0.30 2 519 92 57 VAL N N 114.379 0.30 1 520 93 58 LEU H H 7.460 0.03 1 521 93 58 LEU HA H 4.227 0.03 1 522 93 58 LEU HB2 H 1.781 0.03 2 523 93 58 LEU HB3 H 1.501 0.03 2 524 93 58 LEU HG H 1.068 0.03 1 525 93 58 LEU HD1 H 0.955 0.03 4 526 93 58 LEU HD2 H 0.464 0.03 4 527 93 58 LEU C C 180.251 0.30 1 528 93 58 LEU CA C 57.838 0.30 1 529 93 58 LEU CB C 43.172 0.30 1 530 93 58 LEU CD1 C 25.926 0.30 2 531 93 58 LEU N N 120.522 0.30 1 532 94 59 CYS H H 8.335 0.03 1 533 94 59 CYS HA H 3.867 0.03 1 534 94 59 CYS HB2 H 2.835 0.03 2 535 94 59 CYS HG H 1.825 0.03 1 536 94 59 CYS C C 176.362 0.30 1 537 94 59 CYS CA C 65.379 0.30 1 538 94 59 CYS CB C 26.344 0.30 1 539 94 59 CYS N N 117.195 0.30 1 540 95 60 GLU H H 8.235 0.03 1 541 95 60 GLU HA H 4.209 0.03 1 542 95 60 GLU HB2 H 2.178 0.03 2 543 95 60 GLU HG2 H 2.447 0.03 2 544 95 60 GLU CA C 59.760 0.30 1 545 95 60 GLU CB C 29.201 0.30 1 546 95 60 GLU CG C 36.610 0.30 1 547 95 60 GLU N N 120.777 0.30 1 548 96 61 ASP H H 8.509 0.03 1 549 96 61 ASP HA H 4.292 0.03 1 550 96 61 ASP HB2 H 2.789 0.03 2 551 96 61 ASP HB3 H 2.334 0.03 2 552 96 61 ASP C C 177.890 0.30 1 553 96 61 ASP CA C 57.235 0.30 1 554 96 61 ASP CB C 40.580 0.30 1 555 96 61 ASP N N 120.910 0.30 1 556 97 62 HIS H H 7.635 0.03 1 557 97 62 HIS HA H 4.495 0.03 1 558 97 62 HIS HB2 H 2.719 0.03 2 559 97 62 HIS HD2 H 7.052 0.03 1 560 97 62 HIS C C 173.548 0.30 1 561 97 62 HIS CA C 57.290 0.30 1 562 97 62 HIS CB C 29.997 0.30 1 563 97 62 HIS N N 115.923 0.30 1 564 98 63 SER H H 7.888 0.03 1 565 98 63 SER HA H 4.489 0.03 1 566 98 63 SER HB2 H 4.109 0.03 2 567 98 63 SER C C 173.949 0.30 1 568 98 63 SER CA C 58.842 0.30 1 569 98 63 SER CB C 61.396 0.30 1 570 98 63 SER N N 114.634 0.30 1 571 99 64 VAL H H 8.590 0.03 1 572 99 64 VAL HA H 4.721 0.03 1 573 99 64 VAL HB H 1.665 0.03 1 574 99 64 VAL HG1 H 1.106 0.03 4 575 99 64 VAL HG2 H 0.985 0.03 4 576 99 64 VAL CA C 58.978 0.30 1 577 99 64 VAL CB C 35.228 0.30 1 578 99 64 VAL CG1 C 22.941 0.30 2 579 99 64 VAL CG2 C 21.311 0.30 2 580 99 64 VAL N N 123.090 0.30 1 581 100 65 PRO HA H 4.263 0.03 1 582 100 65 PRO HB2 H 1.683 0.03 2 583 100 65 PRO HB3 H 2.095 0.03 2 584 100 65 PRO HG2 H 1.678 0.03 2 585 100 65 PRO HD2 H 3.570 0.03 2 586 100 65 PRO C C 173.191 0.30 1 587 100 65 PRO CA C 63.427 0.30 1 588 100 65 PRO CB C 31.863 0.30 1 589 100 65 PRO CG C 27.231 0.30 1 590 101 66 TYR H H 6.243 0.03 1 591 101 66 TYR HA H 5.925 0.03 1 592 101 66 TYR HB2 H 3.008 0.03 2 593 101 66 TYR HB3 H 2.256 0.03 2 594 101 66 TYR HD2 H 6.957 0.03 3 595 101 66 TYR HE2 H 6.747 0.03 3 596 101 66 TYR CA C 53.501 0.30 1 597 101 66 TYR CB C 41.793 0.30 1 598 101 66 TYR N N 114.702 0.30 1 599 102 67 ILE H H 7.986 0.03 1 600 102 67 ILE HA H 4.502 0.03 1 601 102 67 ILE HB H 1.736 0.03 1 602 102 67 ILE HG2 H 1.361 0.03 1 603 102 67 ILE HD1 H 0.801 0.03 4 604 102 67 ILE C C 172.358 0.30 1 605 102 67 ILE CA C 55.442 0.30 1 606 102 67 ILE CB C 43.124 0.30 1 607 102 67 ILE CD1 C 18.789 0.30 1 608 102 67 ILE N N 111.885 0.30 1 609 103 68 PHE H H 8.108 0.03 1 610 103 68 PHE HA H 5.087 0.03 1 611 103 68 PHE HB2 H 3.065 0.03 2 612 103 68 PHE HD1 H 7.228 0.03 3 613 103 68 PHE C C 176.173 0.30 1 614 103 68 PHE CA C 56.103 0.30 1 615 103 68 PHE CB C 39.891 0.30 1 616 103 68 PHE N N 122.274 0.30 1 617 104 69 ILE H H 8.843 0.03 1 618 104 69 ILE HA H 4.927 0.03 1 619 104 69 ILE HB H 2.441 0.03 1 620 104 69 ILE HG12 H 1.299 0.03 2 621 104 69 ILE HG2 H 0.828 0.03 1 622 104 69 ILE CA C 57.831 0.30 1 623 104 69 ILE CB C 38.302 0.30 1 624 104 69 ILE CG2 C 18.723 0.30 1 625 104 69 ILE N N 114.613 0.30 1 626 105 70 PRO HA H 4.093 0.03 1 627 105 70 PRO HB3 H 1.930 0.03 2 628 105 70 PRO HG2 H 1.388 0.03 2 629 105 70 PRO CA C 66.439 0.30 1 630 105 70 PRO CB C 32.879 0.30 1 631 105 70 PRO CG C 25.551 0.30 1 632 106 71 SER H H 7.548 0.03 1 633 106 71 SER HA H 5.227 0.03 1 634 106 71 SER HB2 H 3.796 0.03 2 635 106 71 SER HB3 H 3.656 0.03 2 636 106 71 SER CA C 55.373 0.30 1 637 106 71 SER CB C 64.696 0.30 1 638 106 71 SER N N 106.896 0.30 1 639 107 72 LYS H H 8.328 0.03 1 640 107 72 LYS HA H 4.191 0.03 1 641 107 72 LYS HB2 H 1.845 0.03 2 642 107 72 LYS HG2 H 1.421 0.03 2 643 107 72 LYS HE2 H 2.961 0.03 2 644 107 72 LYS CA C 58.623 0.30 1 645 107 72 LYS CB C 30.957 0.30 1 646 107 72 LYS CG C 24.925 0.30 1 647 107 72 LYS N N 119.881 0.30 1 648 108 73 GLN H H 8.543 0.03 1 649 108 73 GLN HA H 4.013 0.03 1 650 108 73 GLN HB2 H 1.937 0.03 2 651 108 73 GLN HG2 H 2.382 0.03 2 652 108 73 GLN CA C 58.621 0.30 1 653 108 73 GLN CB C 28.331 0.30 1 654 108 73 GLN CG C 33.791 0.30 1 655 108 73 GLN N N 123.720 0.30 1 656 109 74 ASP H H 7.998 0.03 1 657 109 74 ASP HA H 4.353 0.03 1 658 109 74 ASP HB2 H 2.906 0.03 2 659 109 74 ASP HB3 H 2.693 0.03 2 660 109 74 ASP CA C 56.941 0.30 1 661 109 74 ASP CB C 40.403 0.30 1 662 109 74 ASP N N 121.068 0.30 1 663 110 75 LEU H H 7.999 0.03 1 664 110 75 LEU HA H 3.967 0.03 1 665 110 75 LEU HB2 H 1.995 0.03 2 666 110 75 LEU HB3 H 1.510 0.03 2 667 110 75 LEU HD1 H 0.789 0.03 4 668 110 75 LEU HD2 H 0.667 0.03 4 669 110 75 LEU C C 178.753 0.30 1 670 110 75 LEU CA C 57.080 0.30 1 671 110 75 LEU CB C 41.235 0.30 1 672 110 75 LEU CD1 C 26.167 0.30 2 673 110 75 LEU N N 120.670 0.30 1 674 111 76 GLY H H 8.012 0.03 1 675 111 76 GLY HA2 H 3.927 0.03 2 676 111 76 GLY HA3 H 3.826 0.03 2 677 111 76 GLY C C 175.517 0.30 1 678 111 76 GLY CA C 46.745 0.30 1 679 111 76 GLY N N 105.512 0.30 1 680 112 77 ALA H H 7.785 0.03 1 681 112 77 ALA HA H 4.180 0.03 1 682 112 77 ALA HB H 1.447 0.03 1 683 112 77 ALA CA C 53.652 0.30 1 684 112 77 ALA CB C 18.482 0.30 1 685 112 77 ALA N N 122.891 0.30 1 686 113 78 ALA H H 7.787 0.03 1 687 113 78 ALA HA H 4.213 0.03 1 688 113 78 ALA HB H 1.429 0.03 1 689 113 78 ALA CA C 53.503 0.30 1 690 113 78 ALA CB C 18.897 0.30 1 691 113 78 ALA N N 121.205 0.30 1 692 114 79 GLY H H 7.756 0.03 1 693 114 79 GLY HA2 H 3.646 0.03 2 694 114 79 GLY HA3 H 4.155 0.03 2 695 114 79 GLY CA C 44.764 0.30 1 696 114 79 GLY N N 104.082 0.30 1 697 115 80 ALA HA H 4.061 0.03 1 698 115 80 ALA HB H 1.323 0.03 1 699 115 80 ALA CA C 53.192 0.30 1 700 115 80 ALA CB C 19.493 0.30 1 701 116 81 THR H H 8.121 0.03 1 702 116 81 THR HB H 3.907 0.03 1 703 116 81 THR HG2 H 0.881 0.03 1 704 116 81 THR CA C 57.223 0.30 1 705 116 81 THR CB C 64.784 0.30 1 706 116 81 THR N N 116.258 0.30 1 707 118 83 ARG H H 8.128 0.03 1 708 118 83 ARG N N 122.269 0.30 1 709 120 85 THR H H 8.127 0.03 1 710 120 85 THR C C 172.729 0.30 1 711 120 85 THR N N 120.171 0.30 1 712 121 86 SER H H 7.045 0.03 1 713 121 86 SER HA H 4.280 0.03 1 714 121 86 SER HB2 H 3.831 0.03 2 715 121 86 SER CA C 59.573 0.30 1 716 121 86 SER CB C 64.384 0.30 1 717 121 86 SER N N 115.808 0.30 1 718 122 87 VAL H H 7.082 0.03 1 719 122 87 VAL HA H 5.203 0.03 1 720 122 87 VAL HB H 2.114 0.03 1 721 122 87 VAL HG1 H 0.800 0.03 4 722 122 87 VAL HG2 H 0.684 0.03 4 723 122 87 VAL CA C 59.412 0.30 1 724 122 87 VAL CB C 32.729 0.30 1 725 122 87 VAL CG1 C 23.378 0.30 2 726 122 87 VAL CG2 C 18.852 0.30 2 727 122 87 VAL N N 115.790 0.30 1 728 123 88 VAL H H 8.948 0.03 1 729 123 88 VAL HA H 5.097 0.03 1 730 123 88 VAL HB H 2.041 0.03 1 731 123 88 VAL HG1 H 0.806 0.03 4 732 123 88 VAL HG2 H 0.777 0.03 4 733 123 88 VAL C C 172.990 0.30 1 734 123 88 VAL CA C 58.925 0.30 1 735 123 88 VAL CB C 35.929 0.30 1 736 123 88 VAL CG1 C 22.241 0.30 2 737 123 88 VAL CG2 C 20.882 0.30 2 738 123 88 VAL N N 119.313 0.30 1 739 124 89 PHE H H 9.065 0.03 1 740 124 89 PHE HA H 5.641 0.03 1 741 124 89 PHE HB2 H 3.124 0.03 2 742 124 89 PHE HB3 H 2.960 0.03 2 743 124 89 PHE HD1 H 6.908 0.03 3 744 124 89 PHE C C 174.686 0.30 1 745 124 89 PHE CA C 52.579 0.30 1 746 124 89 PHE CB C 42.392 0.30 1 747 124 89 PHE N N 122.616 0.30 1 748 125 90 ILE H H 9.498 0.03 1 749 125 90 ILE HA H 4.268 0.03 1 750 125 90 ILE HB H 2.078 0.03 1 751 125 90 ILE HG12 H 1.707 0.03 2 752 125 90 ILE HG13 H 1.343 0.03 2 753 125 90 ILE HG2 H 0.873 0.03 1 754 125 90 ILE HD1 H 0.661 0.03 4 755 125 90 ILE C C 173.652 0.30 1 756 125 90 ILE CA C 61.605 0.30 1 757 125 90 ILE CB C 39.533 0.30 1 758 125 90 ILE CD1 C 18.766 0.30 1 759 125 90 ILE N N 127.599 0.30 1 760 126 91 VAL H H 8.169 0.03 1 761 126 91 VAL HA H 4.595 0.03 1 762 126 91 VAL HB H 1.523 0.03 1 763 126 91 VAL HG1 H 0.607 0.03 4 764 126 91 VAL HG2 H -0.298 0.03 4 765 126 91 VAL CA C 58.380 0.30 1 766 126 91 VAL CB C 32.597 0.30 1 767 126 91 VAL CG1 C 21.090 0.30 2 768 126 91 VAL CG2 C 18.077 0.30 2 769 126 91 VAL N N 126.693 0.30 1 770 127 92 PRO HA H 4.044 0.03 1 771 127 92 PRO HB3 H 1.802 0.03 2 772 127 92 PRO HG2 H 1.581 0.03 2 773 127 92 PRO CA C 63.380 0.30 1 774 127 92 PRO CB C 31.735 0.30 1 775 127 92 PRO CG C 25.421 0.30 1 776 128 93 GLY H H 8.022 0.03 1 777 128 93 GLY HA2 H 4.708 0.03 2 778 128 93 GLY HA3 H 3.920 0.03 2 779 128 93 GLY CA C 45.443 0.30 1 780 128 93 GLY N N 108.589 0.30 1 781 129 94 SER H H 7.992 0.03 1 782 129 94 SER N N 113.115 0.30 1 783 130 95 ASN H H 8.313 0.03 1 784 130 95 ASN C C 178.419 0.30 1 785 130 95 ASN CA C 57.337 0.30 1 786 130 95 ASN CB C 41.958 0.30 1 787 130 95 ASN N N 120.738 0.30 1 788 131 96 LYS H H 7.881 0.03 1 789 131 96 LYS HA H 4.021 0.03 1 790 131 96 LYS HB2 H 2.000 0.03 2 791 131 96 LYS CA C 58.749 0.30 1 792 131 96 LYS CB C 29.565 0.30 1 793 131 96 LYS N N 119.159 0.30 1 794 132 97 LYS H H 7.765 0.03 1 795 132 97 LYS CA C 58.413 0.30 1 796 132 97 LYS CB C 30.694 0.30 1 797 132 97 LYS N N 117.399 0.30 1 798 133 98 LYS H H 8.070 0.03 1 799 133 98 LYS CA C 58.266 0.30 1 800 133 98 LYS CB C 30.981 0.30 1 801 133 98 LYS N N 119.160 0.30 1 802 134 99 ASP H H 8.255 0.03 1 803 134 99 ASP CA C 55.586 0.30 1 804 134 99 ASP CB C 41.898 0.30 1 805 134 99 ASP N N 120.602 0.30 1 806 135 100 GLY H H 8.451 0.03 1 807 135 100 GLY HA2 H 4.717 0.03 2 808 135 100 GLY HA3 H 3.918 0.03 2 809 135 100 GLY CA C 45.536 0.30 1 810 135 100 GLY N N 108.785 0.30 1 811 136 101 LYS H H 8.127 0.03 1 812 136 101 LYS N N 120.171 0.30 1 813 137 102 ASN H H 8.481 0.03 1 814 137 102 ASN HD21 H 6.950 0.03 2 815 137 102 ASN HD22 H 7.654 0.03 2 816 137 102 ASN N N 118.588 0.30 1 817 137 102 ASN ND2 N 113.242 0.30 1 818 138 103 LYS H H 8.318 0.03 1 819 138 103 LYS HA H 4.241 0.03 1 820 138 103 LYS HB2 H 1.809 0.03 2 821 138 103 LYS HG2 H 1.588 0.03 2 822 138 103 LYS HE2 H 2.805 0.03 2 823 138 103 LYS CA C 56.760 0.30 1 824 138 103 LYS CB C 32.691 0.30 1 825 138 103 LYS CG C 24.830 0.30 1 826 138 103 LYS CD C 29.106 0.30 1 827 138 103 LYS N N 121.739 0.30 1 828 139 104 GLU H H 8.478 0.03 1 829 139 104 GLU CA C 57.235 0.30 1 830 139 104 GLU CB C 29.893 0.30 1 831 139 104 GLU N N 120.980 0.30 1 832 142 107 TYR H H 7.992 0.03 1 833 142 107 TYR HA H 5.023 0.03 1 834 142 107 TYR HB2 H 3.329 0.03 2 835 142 107 TYR HB3 H 2.760 0.03 2 836 142 107 TYR HD2 H 7.079 0.03 3 837 142 107 TYR C C 175.419 0.30 1 838 142 107 TYR CA C 57.200 0.30 1 839 142 107 TYR CB C 39.165 0.30 1 840 142 107 TYR N N 119.214 0.30 1 841 143 108 LYS H H 7.377 0.03 1 842 143 108 LYS HA H 3.628 0.03 1 843 143 108 LYS HB2 H 1.686 0.03 2 844 143 108 LYS HG2 H 1.271 0.03 2 845 143 108 LYS CA C 59.619 0.30 1 846 143 108 LYS CB C 31.869 0.30 1 847 143 108 LYS CG C 24.398 0.30 1 848 143 108 LYS N N 123.500 0.30 1 849 144 109 GLU H H 8.583 0.03 1 850 144 109 GLU HA H 4.735 0.03 1 851 144 109 GLU HB2 H 2.069 0.03 2 852 144 109 GLU HG2 H 2.322 0.03 2 853 144 109 GLU CA C 59.865 0.30 1 854 144 109 GLU CB C 29.004 0.30 1 855 144 109 GLU N N 118.669 0.30 1 856 145 110 SER H H 8.117 0.03 1 857 145 110 SER HA H 4.448 0.03 1 858 145 110 SER HB2 H 4.382 0.03 2 859 145 110 SER HB3 H 4.195 0.03 2 860 145 110 SER CB C 64.178 0.30 1 861 145 110 SER N N 116.081 0.30 1 862 146 111 PHE H H 8.553 0.03 1 863 146 111 PHE HA H 4.022 0.03 1 864 146 111 PHE HB2 H 3.359 0.03 2 865 146 111 PHE HB3 H 3.123 0.03 2 866 146 111 PHE HD1 H 7.108 0.03 3 867 146 111 PHE HD2 H 7.227 0.03 3 868 146 111 PHE C C 175.751 0.30 1 869 146 111 PHE CA C 62.159 0.30 1 870 146 111 PHE CB C 39.533 0.30 1 871 146 111 PHE N N 122.134 0.30 1 872 147 112 ASN H H 8.809 0.03 1 873 147 112 ASN HA H 4.269 0.03 1 874 147 112 ASN HB2 H 2.994 0.03 2 875 147 112 ASN HB3 H 2.771 0.03 2 876 147 112 ASN HD21 H 6.828 0.03 2 877 147 112 ASN HD22 H 7.649 0.03 2 878 147 112 ASN CA C 55.881 0.30 1 879 147 112 ASN CB C 37.663 0.30 1 880 147 112 ASN N N 117.856 0.30 1 881 147 112 ASN ND2 N 110.972 0.30 1 882 148 113 GLU H H 7.778 0.03 1 883 148 113 GLU HA H 4.021 0.03 1 884 148 113 GLU HB2 H 2.137 0.03 2 885 148 113 GLU HG2 H 2.454 0.03 2 886 148 113 GLU CA C 59.385 0.30 1 887 148 113 GLU CB C 29.784 0.30 1 888 148 113 GLU CG C 36.453 0.30 1 889 148 113 GLU N N 119.708 0.30 1 890 149 114 VAL H H 8.023 0.03 1 891 149 114 VAL HA H 3.556 0.03 1 892 149 114 VAL HB H 2.103 0.03 1 893 149 114 VAL HG1 H 0.924 0.03 4 894 149 114 VAL HG2 H 0.723 0.03 4 895 149 114 VAL CA C 66.625 0.30 1 896 149 114 VAL CB C 31.368 0.30 1 897 149 114 VAL CG1 C 23.918 0.30 2 898 149 114 VAL CG2 C 23.146 0.30 2 899 149 114 VAL N N 119.680 0.30 1 900 150 115 VAL H H 8.480 0.03 1 901 150 115 VAL HA H 3.163 0.03 1 902 150 115 VAL HB H 1.713 0.03 1 903 150 115 VAL HG1 H 0.365 0.03 4 904 150 115 VAL HG2 H 0.759 0.03 4 905 150 115 VAL C C 177.270 0.30 1 906 150 115 VAL CA C 67.984 0.30 1 907 150 115 VAL CB C 30.848 0.30 1 908 150 115 VAL CG1 C 24.191 0.30 2 909 150 115 VAL CG2 C 21.734 0.30 2 910 150 115 VAL N N 119.684 0.30 1 911 151 116 LYS H H 7.584 0.03 1 912 151 116 LYS HA H 4.027 0.03 1 913 151 116 LYS HB2 H 1.862 0.03 2 914 151 116 LYS HG2 H 1.601 0.03 2 915 151 116 LYS HD2 H 1.739 0.03 2 916 151 116 LYS CA C 59.691 0.30 1 917 151 116 LYS CB C 32.346 0.30 1 918 151 116 LYS CG C 25.312 0.30 1 919 151 116 LYS CD C 29.523 0.30 1 920 151 116 LYS N N 118.648 0.30 1 921 152 117 GLU H H 7.528 0.03 1 922 152 117 GLU HA H 4.046 0.03 1 923 152 117 GLU HB2 H 2.074 0.03 2 924 152 117 GLU HG2 H 2.426 0.03 2 925 152 117 GLU CA C 59.932 0.30 1 926 152 117 GLU CB C 29.663 0.30 1 927 152 117 GLU CG C 36.709 0.30 1 928 152 117 GLU N N 120.177 0.30 1 929 153 118 VAL H H 8.665 0.03 1 930 153 118 VAL HA H 3.421 0.03 1 931 153 118 VAL HB H 2.027 0.03 1 932 153 118 VAL HG1 H 0.873 0.03 4 933 153 118 VAL HG2 H 0.711 0.03 4 934 153 118 VAL CA C 67.196 0.30 1 935 153 118 VAL CB C 31.600 0.30 1 936 153 118 VAL CG2 C 23.455 0.30 2 937 153 118 VAL N N 120.413 0.30 1 938 154 119 GLN H H 8.950 0.03 1 939 154 119 GLN HA H 3.982 0.03 1 940 154 119 GLN HB2 H 2.227 0.03 2 941 154 119 GLN HB3 H 3.369 0.03 2 942 154 119 GLN HG2 H 2.493 0.03 2 943 154 119 GLN HG3 H 2.290 0.03 2 944 154 119 GLN HE21 H 6.826 0.03 2 945 154 119 GLN HE22 H 7.508 0.03 2 946 154 119 GLN CA C 59.651 0.30 1 947 154 119 GLN CB C 28.478 0.30 1 948 154 119 GLN CG C 34.571 0.30 1 949 154 119 GLN N N 118.232 0.30 1 950 154 119 GLN NE2 N 111.888 0.30 1 951 155 120 ALA H H 7.486 0.03 1 952 155 120 ALA HA H 4.223 0.03 1 953 155 120 ALA HB H 1.498 0.03 1 954 155 120 ALA CA C 55.071 0.30 1 955 155 120 ALA CB C 17.952 0.30 1 956 155 120 ALA N N 120.568 0.30 1 957 156 121 LEU H H 7.781 0.03 1 958 156 121 LEU HA H 4.187 0.03 1 959 156 121 LEU HB2 H 2.051 0.03 2 960 156 121 LEU HG H 1.462 0.03 1 961 156 121 LEU HD1 H 0.894 0.03 4 962 156 121 LEU HD2 H 0.851 0.03 4 963 156 121 LEU CA C 57.413 0.30 1 964 156 121 LEU CB C 42.287 0.30 1 965 156 121 LEU CD1 C 26.399 0.30 2 966 156 121 LEU N N 119.586 0.30 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 23,24 76,77 294 360,361 525,526 667,668 961,962 65,66 105,106 183,184 223,224 254,255 264,265 370,371 381,382 466,467 514,515 574,575 721,722 731,732 763,764 893,894 903,904 932,933 395 427 479 500 603 754 stop_ save_