data_5616 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments of the Prp40 WW Domain Pair ; _BMRB_accession_number 5616 _BMRB_flat_file_name bmr5616.str _Entry_type original _Submission_date 2002-12-05 _Accession_date 2002-12-09 _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 Wiesner Silke . . 2 Stier Gunter . . 3 Sattler Michael . . 4 Macias Maria J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 451 "13C chemical shifts" 280 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-12-27 original author . stop_ _Original_release_date 2002-12-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure and Ligand Recognition of the WW Domain Pair of the Yeast Splicing Factor Prp40 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12460579 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wiesner Silke . . 2 Stier Gunter . . 3 Sattler Michael . . 4 Macias Maria J. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 324 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 807 _Page_last 822 _Year 2002 _Details . loop_ _Keyword 'CTD repeat' 'NMR structure' proline-rich Prp40 'WW domain' stop_ save_ ################################## # Molecular system description # ################################## save_system_Prp40 _Saveframe_category molecular_system _Mol_system_name 'WW domain pair of S.cerevisiae pre-mRNA processing protein 40' _Abbreviation_common Prp40 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Prp40, WW1-2' $WW1-2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'cross-intron bridging protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_WW1-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'WW domain pair of pre-mRNA processing protein 40' _Abbreviation_common Prp40 _Molecular_mass 10251 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; MKHHHHHHPMGMSIWKEAKD ASGRIYYYNTLTKKSTWEKP KELISQEELLLRENGWKAAK TADGKVYYYNPTTRETSWTI PAFEKK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 PRO 10 MET 11 GLY 12 MET 13 SER 14 ILE 15 TRP 16 LYS 17 GLU 18 ALA 19 LYS 20 ASP 21 ALA 22 SER 23 GLY 24 ARG 25 ILE 26 TYR 27 TYR 28 TYR 29 ASN 30 THR 31 LEU 32 THR 33 LYS 34 LYS 35 SER 36 THR 37 TRP 38 GLU 39 LYS 40 PRO 41 LYS 42 GLU 43 LEU 44 ILE 45 SER 46 GLN 47 GLU 48 GLU 49 LEU 50 LEU 51 LEU 52 ARG 53 GLU 54 ASN 55 GLY 56 TRP 57 LYS 58 ALA 59 ALA 60 LYS 61 THR 62 ALA 63 ASP 64 GLY 65 LYS 66 VAL 67 TYR 68 TYR 69 TYR 70 ASN 71 PRO 72 THR 73 THR 74 ARG 75 GLU 76 THR 77 SER 78 TRP 79 THR 80 ILE 81 PRO 82 ALA 83 PHE 84 GLU 85 LYS 86 LYS 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 1O6W "Solution Structure Of The Prp40 Ww Domain Pair Of The Yeast Splicing Factor Prp40" 86.05 75 100.00 100.00 8.09e-45 DBJ GAA24712 "K7_Prp40p [Saccharomyces cerevisiae Kyokai no. 7]" 87.21 583 100.00 100.00 4.30e-43 EMBL CAA81847 "PRP40 [Saccharomyces cerevisiae]" 87.21 583 100.00 100.00 4.30e-43 EMBL CAY81071 "Prp40p [Saccharomyces cerevisiae EC1118]" 87.21 583 100.00 100.00 3.82e-43 GB AAB24902 "MYO2 homolog [Saccharomyces cerevisiae]" 87.21 583 100.00 100.00 4.30e-43 GB AHY76231 "Prp40p [Saccharomyces cerevisiae YJM993]" 87.21 583 100.00 100.00 3.82e-43 GB EDN59896 "U1 snRNP protein [Saccharomyces cerevisiae YJM789]" 87.21 583 100.00 100.00 4.30e-43 GB EDV13075 "U1 snRNP protein [Saccharomyces cerevisiae RM11-1a]" 87.21 583 100.00 100.00 3.82e-43 GB EDZ70922 "YKL012Wp-like protein [Saccharomyces cerevisiae AWRI1631]" 87.21 429 100.00 100.00 1.02e-43 REF NP_012913 "Prp40p [Saccharomyces cerevisiae S288c]" 87.21 583 100.00 100.00 4.30e-43 SP P33203 "RecName: Full=Pre-mRNA-processing protein PRP40 [Saccharomyces cerevisiae S288c]" 87.21 583 100.00 100.00 4.30e-43 TPG DAA09144 "TPA: Prp40p [Saccharomyces cerevisiae S288c]" 87.21 583 100.00 100.00 4.30e-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 _Fraction _Gene_mnemonic $WW1-2 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae nucleus PRP40 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $WW1-2 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pET9d stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-labeled_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WW1-2 1.5 mM '[U-100% 15N]' stop_ save_ save_15N_13C_labeled_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WW1-2 1.5 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HN-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name HN-HSQC _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNHA-J_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA-J _Sample_label . save_ save_HC-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name HC-HSQC _Sample_label . save_ save_HC(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH _Sample_label . save_ save_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ save_HC(C)H-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HC(C)H-TOCSY _Sample_label . save_ save_13C-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-NOESY _Sample_label . save_ save_15N-NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HN-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA-J _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HC-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HC(C)H-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Exp_Condition _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.3 0.1 n/a temperature 295 0.5 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 H2O H 1 protons ppm 4.81 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_ChemShifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $15N-labeled_sample $15N_13C_labeled_sample stop_ _Sample_conditions_label $Exp_Condition _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Prp40, WW1-2' _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 . 9 PRO CD C 48.272 0.02 1 2 . 9 PRO CA C 61.050 0.02 1 3 . 9 PRO HA H 4.293 0.02 1 4 . 9 PRO CB C 29.772 0.02 1 5 . 9 PRO HB2 H 2.179 0.02 1 6 . 9 PRO HB3 H 1.822 0.005 1 7 . 9 PRO CG C 25.078 0.02 1 8 . 9 PRO HG2 H 1.869 0.02 2 9 . 9 PRO HD2 H 3.541 0.003 1 10 . 9 PRO HD3 H 3.366 0.02 1 11 . 10 MET N N 120.437 0.02 1 12 . 10 MET H H 8.664 0.02 1 13 . 10 MET CA C 53.165 0.02 1 14 . 10 MET HA H 4.398 0.02 1 15 . 10 MET CB C 30.626 0.02 1 16 . 10 MET HB2 H 1.922 0.02 1 17 . 10 MET HB3 H 2.014 0.02 1 18 . 10 MET CG C 29.652 0.02 1 19 . 10 MET HG2 H 2.473 0.02 2 20 . 11 GLY N N 109.519 0.02 1 21 . 11 GLY H H 8.370 0.02 1 22 . 11 GLY CA C 43.094 0.02 1 23 . 11 GLY HA2 H 3.866 0.001 1 24 . 11 GLY HA3 H 3.832 0.007 1 25 . 12 MET N N 119.200 0.02 1 26 . 12 MET H H 8.149 0.02 1 27 . 12 MET CA C 53.134 0.02 1 28 . 12 MET HA H 4.405 0.02 1 29 . 12 MET CB C 30.590 0.02 1 30 . 12 MET HB2 H 1.914 0.02 1 31 . 12 MET HB3 H 2.008 0.02 1 32 . 12 MET CG C 29.662 0.02 1 33 . 12 MET HG2 H 2.391 0.02 1 34 . 12 MET HG3 H 2.536 0.02 1 35 . 13 SER N N 116.637 0.02 1 36 . 13 SER H H 8.318 0.02 1 37 . 13 SER CA C 55.811 0.02 1 38 . 13 SER HA H 4.434 0.002 1 39 . 13 SER CB C 61.222 0.02 1 40 . 13 SER HB2 H 3.835 0.002 2 41 . 14 ILE N N 121.182 0.02 1 42 . 14 ILE H H 8.011 0.02 1 43 . 14 ILE CA C 59.925 0.02 1 44 . 14 ILE HA H 3.935 0.02 1 45 . 14 ILE CB C 36.149 0.02 1 46 . 14 ILE HB H 1.681 0.02 1 47 . 14 ILE HG2 H 0.544 0.001 1 48 . 14 ILE CG2 C 15.520 0.02 1 49 . 14 ILE CG1 C 24.459 0.02 1 50 . 14 ILE HG12 H 1.002 0.02 1 51 . 14 ILE HG13 H 0.934 0.001 1 52 . 14 ILE HD1 H 0.612 0.001 1 53 . 14 ILE CD1 C 11.031 0.02 1 54 . 15 TRP N N 120.990 0.02 1 55 . 15 TRP H H 8.177 0.02 1 56 . 15 TRP CA C 54.082 0.02 1 57 . 15 TRP HA H 5.213 0.02 1 58 . 15 TRP CB C 29.424 0.02 1 59 . 15 TRP HB2 H 3.050 0.02 1 60 . 15 TRP HB3 H 2.855 0.006 1 61 . 15 TRP CD1 C 125.120 0.02 1 62 . 15 TRP CE3 C 118.131 0.02 1 63 . 15 TRP NE1 N 129.174 0.02 1 64 . 15 TRP HD1 H 7.077 0.02 1 65 . 15 TRP HE3 H 7.253 0.004 1 66 . 15 TRP CZ3 C 120.978 0.02 1 67 . 15 TRP CZ2 C 111.918 0.02 1 68 . 15 TRP HE1 H 10.188 0.02 1 69 . 15 TRP HZ3 H 6.946 0.004 1 70 . 15 TRP CH2 C 122.790 0.02 1 71 . 15 TRP HZ2 H 7.444 0.02 1 72 . 15 TRP HH2 H 7.066 0.02 1 73 . 16 LYS N N 121.664 0.02 1 74 . 16 LYS H H 9.398 0.02 1 75 . 16 LYS CA C 51.768 0.02 1 76 . 16 LYS HA H 4.680 0.02 1 77 . 16 LYS CB C 33.236 0.02 1 78 . 16 LYS HB2 H 1.765 0.02 1 79 . 16 LYS HB3 H 1.581 0.02 1 80 . 16 LYS CG C 22.389 0.02 1 81 . 16 LYS HG2 H 1.336 0.02 2 82 . 16 LYS CD C 26.548 0.02 1 83 . 16 LYS HD2 H 1.570 0.001 2 84 . 16 LYS CE C 40.052 0.02 1 85 . 16 LYS HE2 H 2.870 0.02 2 86 . 17 GLU N N 123.378 0.02 1 87 . 17 GLU H H 8.545 0.02 1 88 . 17 GLU CA C 53.409 0.02 1 89 . 17 GLU HA H 4.359 0.02 1 90 . 17 GLU CB C 29.372 0.02 1 91 . 17 GLU HB2 H 1.796 0.02 2 92 . 17 GLU CG C 34.913 0.02 1 93 . 17 GLU HG2 H 1.895 0.002 2 94 . 18 ALA N N 129.945 0.02 1 95 . 18 ALA H H 8.480 0.02 1 96 . 18 ALA CA C 48.327 0.02 1 97 . 18 ALA HA H 4.250 0.007 1 98 . 18 ALA HB H 0.460 0.005 1 99 . 18 ALA CB C 19.243 0.02 1 100 . 19 LYS N N 115.751 0.02 1 101 . 19 LYS H H 7.777 0.02 1 102 . 19 LYS CA C 52.204 0.02 1 103 . 19 LYS HA H 5.158 0.02 1 104 . 19 LYS CB C 33.724 0.02 1 105 . 19 LYS HB2 H 1.501 0.02 2 106 . 19 LYS CG C 22.902 0.02 1 107 . 19 LYS HG2 H 1.193 0.02 2 108 . 19 LYS CD C 27.196 0.02 1 109 . 19 LYS HD2 H 1.490 0.02 2 110 . 19 LYS CE C 39.497 0.02 1 111 . 19 LYS HE2 H 2.803 0.02 2 112 . 20 ASP N N 123.919 0.02 1 113 . 20 ASP H H 9.018 0.02 1 114 . 20 ASP CA C 49.873 0.02 1 115 . 20 ASP HA H 4.789 0.02 1 116 . 20 ASP CB C 39.044 0.02 1 117 . 20 ASP HB2 H 3.387 0.02 1 118 . 20 ASP HB3 H 2.728 0.02 1 119 . 21 ALA N N 120.471 0.02 1 120 . 21 ALA H H 8.421 0.02 1 121 . 21 ALA CA C 52.495 0.02 1 122 . 21 ALA HA H 4.095 0.02 1 123 . 21 ALA HB H 1.397 0.02 1 124 . 21 ALA CB C 16.263 0.02 1 125 . 22 SER N N 113.190 0.02 1 126 . 22 SER H H 8.262 0.02 1 127 . 22 SER CA C 55.996 0.02 1 128 . 22 SER HA H 4.496 0.02 1 129 . 22 SER CB C 61.728 0.02 1 130 . 22 SER HB2 H 3.931 0.02 1 131 . 22 SER HB3 H 3.892 0.02 1 132 . 23 GLY N N 110.360 0.02 1 133 . 23 GLY H H 8.207 0.02 1 134 . 23 GLY CA C 42.726 0.02 1 135 . 23 GLY HA2 H 4.251 0.02 1 136 . 23 GLY HA3 H 3.477 0.005 1 137 . 24 ARG N N 122.935 0.02 1 138 . 24 ARG H H 8.177 0.02 1 139 . 24 ARG CA C 53.953 0.02 1 140 . 24 ARG HA H 4.254 0.007 1 141 . 24 ARG CB C 28.722 0.02 1 142 . 24 ARG HB2 H 1.897 0.02 1 143 . 24 ARG HB3 H 1.810 0.002 1 144 . 24 ARG CG C 24.878 0.02 1 145 . 24 ARG HG2 H 1.609 0.02 1 146 . 24 ARG HG3 H 1.619 0.003 1 147 . 24 ARG CD C 41.056 0.02 1 148 . 24 ARG HD2 H 2.789 0.02 1 149 . 24 ARG HD3 H 2.701 0.003 1 150 . 24 ARG NE N 114.114 0.02 1 151 . 24 ARG HE H 7.179 0.02 1 152 . 25 ILE N N 125.689 0.02 1 153 . 25 ILE H H 8.302 0.02 1 154 . 25 ILE CA C 58.587 0.02 1 155 . 25 ILE HA H 4.550 0.02 1 156 . 25 ILE CB C 36.293 0.02 1 157 . 25 ILE HB H 1.615 0.02 1 158 . 25 ILE HG2 H 0.520 0.001 1 159 . 25 ILE CG2 C 15.120 0.02 1 160 . 25 ILE CG1 C 26.279 0.008 1 161 . 25 ILE HG12 H 1.007 0.02 1 162 . 25 ILE HG13 H 1.544 0.02 1 163 . 25 ILE HD1 H 0.746 0.02 1 164 . 25 ILE CD1 C 10.445 0.02 1 165 . 26 TYR N N 123.609 0.02 1 166 . 26 TYR H H 8.547 0.02 1 167 . 26 TYR CA C 52.683 0.02 1 168 . 26 TYR HA H 4.536 0.001 1 169 . 26 TYR CB C 37.168 0.02 1 170 . 26 TYR HB2 H 2.220 0.02 1 171 . 26 TYR HB3 H 2.175 0.02 1 172 . 26 TYR CD1 C 131.869 0.02 1 173 . 26 TYR HD1 H 6.691 0.02 1 174 . 26 TYR CE1 C 118.203 0.02 1 175 . 26 TYR HE1 H 7.537 0.02 1 176 . 27 TYR N N 116.252 0.02 1 177 . 27 TYR H H 8.660 0.02 1 178 . 27 TYR CA C 54.062 0.02 1 179 . 27 TYR HA H 5.095 0.02 1 180 . 27 TYR CB C 38.233 0.02 1 181 . 27 TYR HB2 H 2.621 0.02 1 182 . 27 TYR HB3 H 2.718 0.009 1 183 . 27 TYR CD1 C 131.351 0.02 1 184 . 27 TYR HD1 H 6.637 0.02 1 185 . 27 TYR CE1 C 115.043 0.02 1 186 . 27 TYR HE1 H 6.616 0.02 1 187 . 28 TYR N N 123.744 0.02 1 188 . 28 TYR H H 9.332 0.02 1 189 . 28 TYR CA C 53.735 0.02 1 190 . 28 TYR HA H 5.337 0.02 1 191 . 28 TYR CB C 39.437 0.081 1 192 . 28 TYR HB2 H 2.706 0.02 1 193 . 28 TYR CD1 C 130.575 0.02 1 194 . 28 TYR HD1 H 6.780 0.02 1 195 . 28 TYR CE1 C 115.043 0.02 1 196 . 28 TYR HE1 H 6.391 0.02 1 197 . 29 ASN N N 127.373 0.02 1 198 . 29 ASN H H 8.042 0.02 1 199 . 29 ASN CA C 49.266 0.02 1 200 . 29 ASN HA H 3.998 0.002 1 201 . 29 ASN CB C 35.934 0.02 1 202 . 29 ASN HB2 H 2.389 0.009 1 203 . 29 ASN HB3 H 0.569 0.004 1 204 . 29 ASN ND2 N 112.330 0.02 1 205 . 29 ASN HD21 H 6.427 0.02 2 206 . 30 THR N N 115.867 0.02 1 207 . 30 THR H H 8.341 0.02 1 208 . 30 THR CA C 61.595 0.02 1 209 . 30 THR HA H 3.653 0.001 1 210 . 30 THR CB C 66.665 0.02 1 211 . 30 THR HB H 4.180 0.02 1 212 . 30 THR HG2 H 1.258 0.02 1 213 . 30 THR CG2 C 19.714 0.02 1 214 . 31 LEU N N 121.432 0.02 1 215 . 31 LEU H H 8.119 0.02 1 216 . 31 LEU CA C 54.107 0.02 1 217 . 31 LEU HA H 4.292 0.02 1 218 . 31 LEU CB C 39.854 0.02 1 219 . 31 LEU HB2 H 1.609 0.02 1 220 . 31 LEU HB3 H 1.503 0.02 1 221 . 31 LEU CG C 24.622 0.02 1 222 . 31 LEU HG H 1.358 0.001 1 223 . 31 LEU HD1 H 0.744 0.02 1 224 . 31 LEU HD2 H 0.673 0.002 1 225 . 31 LEU CD1 C 21.770 0.02 1 226 . 31 LEU CD2 C 21.103 0.02 1 227 . 32 THR N N 109.046 0.02 1 228 . 32 THR H H 7.709 0.02 1 229 . 32 THR CA C 59.204 0.02 1 230 . 32 THR HA H 3.967 0.001 1 231 . 32 THR CB C 67.323 0.02 1 232 . 32 THR HB H 4.124 0.02 1 233 . 32 THR HG2 H 0.917 0.001 1 234 . 32 THR CG2 C 18.518 0.02 1 235 . 33 LYS N N 115.578 0.02 1 236 . 33 LYS H H 7.924 0.02 1 237 . 33 LYS CA C 54.998 0.02 1 238 . 33 LYS HA H 3.623 0.001 1 239 . 33 LYS CB C 26.152 0.02 1 240 . 33 LYS HB2 H 2.064 0.02 1 241 . 33 LYS HB3 H 1.967 0.02 1 242 . 33 LYS CG C 22.791 0.02 1 243 . 33 LYS HG2 H 1.127 0.02 2 244 . 33 LYS CD C 30.874 0.02 1 245 . 33 LYS HD2 H 1.528 0.02 1 246 . 33 LYS HD3 H 1.531 0.02 1 247 . 33 LYS CE C 39.728 0.02 1 248 . 33 LYS HE2 H 2.874 0.02 2 249 . 34 LYS N N 118.489 0.02 1 250 . 34 LYS H H 6.998 0.02 1 251 . 34 LYS CA C 52.720 0.02 1 252 . 34 LYS HA H 4.463 0.02 1 253 . 34 LYS CB C 31.991 0.02 1 254 . 34 LYS HB2 H 1.768 0.02 1 255 . 34 LYS HB3 H 1.517 0.02 1 256 . 34 LYS CG C 22.398 0.02 1 257 . 34 LYS HG2 H 1.362 0.02 1 258 . 34 LYS HG3 H 1.293 0.001 1 259 . 34 LYS CD C 26.395 0.02 1 260 . 34 LYS HD2 H 1.624 0.02 2 261 . 34 LYS CE C 39.737 0.02 1 262 . 34 LYS HE2 H 2.942 0.006 2 263 . 35 SER N N 115.482 0.02 1 264 . 35 SER H H 8.353 0.02 1 265 . 35 SER CA C 54.622 0.02 1 266 . 35 SER HA H 5.937 0.001 1 267 . 35 SER CB C 64.058 0.02 1 268 . 35 SER HB2 H 3.580 0.02 2 269 . 36 THR N N 116.599 0.02 1 270 . 36 THR H H 9.257 0.02 1 271 . 36 THR CA C 57.235 0.02 1 272 . 36 THR HA H 4.700 0.001 1 273 . 36 THR CB C 67.798 0.02 1 274 . 36 THR HB H 4.224 0.02 1 275 . 36 THR HG2 H 1.190 0.02 1 276 . 36 THR CG2 C 17.876 0.02 1 277 . 37 TRP N N 124.745 0.02 1 278 . 37 TRP H H 8.491 0.02 1 279 . 37 TRP CA C 55.932 0.02 1 280 . 37 TRP HA H 4.927 0.009 1 281 . 37 TRP CB C 27.939 0.02 1 282 . 37 TRP HB2 H 3.580 0.001 1 283 . 37 TRP HB3 H 3.095 0.008 1 284 . 37 TRP CD1 C 124.880 0.02 1 285 . 37 TRP CE3 C 118.390 0.02 1 286 . 37 TRP NE1 N 128.420 0.02 1 287 . 37 TRP HD1 H 7.265 0.002 1 288 . 37 TRP HE3 H 7.905 0.02 1 289 . 37 TRP CZ3 C 119.943 0.02 1 290 . 37 TRP CZ2 C 112.177 0.02 1 291 . 37 TRP HE1 H 10.033 0.02 1 292 . 37 TRP HZ3 H 6.839 0.02 1 293 . 37 TRP CH2 C 122.014 0.02 1 294 . 37 TRP HZ2 H 7.192 0.002 1 295 . 37 TRP HH2 H 7.055 0.02 1 296 . 38 GLU N N 120.508 0.02 1 297 . 38 GLU H H 8.018 0.02 1 298 . 38 GLU CA C 52.418 0.02 1 299 . 38 GLU HA H 4.401 0.02 1 300 . 38 GLU CB C 28.650 0.02 1 301 . 38 GLU HB2 H 1.759 0.02 2 302 . 38 GLU CG C 33.591 0.02 1 303 . 38 GLU HG2 H 2.067 0.02 2 304 . 39 LYS N N 127.615 0.02 1 305 . 39 LYS H H 8.393 0.02 1 306 . 39 LYS CA C 52.677 0.02 1 307 . 39 LYS HA H 2.724 0.02 1 308 . 39 LYS CB C 30.463 0.02 1 309 . 39 LYS HB2 H 1.371 0.001 1 310 . 39 LYS HB3 H 1.289 0.001 1 311 . 39 LYS CG C 22.415 0.02 1 312 . 39 LYS HG2 H 0.394 0.02 1 313 . 39 LYS HG3 H 0.877 0.02 1 314 . 39 LYS CD C 27.575 0.02 1 315 . 39 LYS HD2 H 1.411 0.02 1 316 . 39 LYS HD3 H 1.359 0.001 1 317 . 39 LYS CE C 39.221 0.009 1 318 . 39 LYS HE2 H 2.508 0.001 1 319 . 39 LYS HE3 H 2.721 0.003 1 320 . 40 PRO CD C 48.546 0.02 1 321 . 40 PRO CA C 59.731 0.02 1 322 . 40 PRO HA H 3.928 0.02 1 323 . 40 PRO CB C 29.672 0.02 1 324 . 40 PRO HB2 H 1.367 0.007 1 325 . 40 PRO HB3 H 0.978 0.008 1 326 . 40 PRO CG C 23.331 0.02 1 327 . 40 PRO HG2 H 0.103 0.02 1 328 . 40 PRO HD2 H 2.812 0.02 1 329 . 40 PRO HD3 H 2.112 0.02 1 330 . 41 LYS N N 123.840 0.02 1 331 . 41 LYS H H 8.473 0.02 1 332 . 41 LYS CA C 56.598 0.02 1 333 . 41 LYS HA H 3.722 0.02 1 334 . 41 LYS CB C 29.524 0.02 1 335 . 41 LYS HB2 H 1.722 0.02 2 336 . 41 LYS CG C 22.577 0.02 1 337 . 41 LYS HG2 H 1.352 0.02 2 338 . 41 LYS CD C 26.504 0.02 1 339 . 41 LYS HD2 H 1.555 0.02 2 340 . 41 LYS CE C 39.905 0.02 1 341 . 41 LYS HE2 H 2.869 0.001 2 342 . 42 GLU N N 117.454 0.02 1 343 . 42 GLU H H 9.261 0.02 1 344 . 42 GLU CA C 56.833 0.02 1 345 . 42 GLU HA H 4.020 0.02 1 346 . 42 GLU CB C 27.005 0.02 1 347 . 42 GLU HB2 H 1.950 0.02 1 348 . 42 GLU HB3 H 1.920 0.02 1 349 . 42 GLU CG C 34.472 0.02 1 350 . 42 GLU HG2 H 2.265 0.02 1 351 . 42 GLU HG3 H 2.329 0.02 1 352 . 43 LEU N N 118.756 0.02 1 353 . 43 LEU H H 7.046 0.02 1 354 . 43 LEU CA C 53.563 0.02 1 355 . 43 LEU HA H 4.215 0.02 1 356 . 43 LEU CB C 39.504 0.02 1 357 . 43 LEU HB2 H 1.418 0.02 1 358 . 43 LEU HB3 H 1.075 0.02 1 359 . 43 LEU CG C 25.166 0.02 1 360 . 43 LEU HG H 1.232 0.002 1 361 . 43 LEU HD2 H 0.751 0.001 1 362 . 43 LEU CD2 C 22.086 0.02 1 363 . 44 ILE N N 121.124 0.02 1 364 . 44 ILE H H 7.376 0.02 1 365 . 44 ILE CA C 61.518 0.02 1 366 . 44 ILE HA H 3.715 0.02 1 367 . 44 ILE CB C 36.079 0.02 1 368 . 44 ILE HB H 1.741 0.004 1 369 . 44 ILE HG2 H 0.801 0.02 1 370 . 44 ILE CG2 C 14.611 0.02 1 371 . 44 ILE CG1 C 25.831 0.02 1 372 . 44 ILE HG12 H 0.875 0.02 1 373 . 44 ILE HG13 H 1.333 0.001 1 374 . 44 ILE HD1 H 0.641 0.02 1 375 . 44 ILE CD1 C 10.982 0.02 1 376 . 45 SER N N 116.329 0.02 1 377 . 45 SER H H 8.348 0.02 1 378 . 45 SER CA C 57.909 0.02 1 379 . 45 SER HA H 4.227 0.02 1 380 . 45 SER CB C 60.981 0.02 1 381 . 45 SER HB2 H 3.946 0.001 1 382 . 45 SER HB3 H 3.855 0.003 1 383 . 46 GLN N N 121.270 0.02 1 384 . 46 GLN H H 7.938 0.02 1 385 . 46 GLN CA C 56.538 0.02 1 386 . 46 GLN HA H 3.997 0.001 1 387 . 46 GLN CB C 26.231 0.02 1 388 . 46 GLN HB2 H 2.140 0.001 1 389 . 46 GLN HB3 H 2.100 0.001 1 390 . 46 GLN CG C 31.539 0.02 1 391 . 46 GLN HG2 H 2.401 0.001 1 392 . 46 GLN HG3 H 2.339 0.02 1 393 . 46 GLN NE2 N 111.268 0.008 1 394 . 46 GLN HE21 H 7.424 0.02 1 395 . 46 GLN HE22 H 6.792 0.02 1 396 . 47 GLU N N 119.646 0.02 1 397 . 47 GLU H H 8.299 0.02 1 398 . 47 GLU CA C 57.629 0.02 1 399 . 47 GLU HA H 3.829 0.02 1 400 . 47 GLU CB C 27.208 0.02 1 401 . 47 GLU HB2 H 2.102 0.006 1 402 . 47 GLU HB3 H 1.825 0.02 1 403 . 47 GLU CG C 34.692 0.02 1 404 . 47 GLU HG2 H 2.333 0.002 1 405 . 47 GLU HG3 H 2.099 0.002 1 406 . 48 GLU N N 118.073 0.02 1 407 . 48 GLU H H 7.999 0.02 1 408 . 48 GLU CA C 57.301 0.02 1 409 . 48 GLU HA H 3.875 0.002 1 410 . 48 GLU CB C 27.070 0.02 1 411 . 48 GLU HB2 H 1.977 0.005 1 412 . 48 GLU HB3 H 2.120 0.02 1 413 . 48 GLU CG C 34.545 0.02 1 414 . 48 GLU HG2 H 2.396 0.02 1 415 . 48 GLU HG3 H 2.140 0.02 1 416 . 49 LEU N N 120.662 0.02 1 417 . 49 LEU H H 7.805 0.02 1 418 . 49 LEU CA C 55.693 0.02 1 419 . 49 LEU HA H 3.955 0.003 1 420 . 49 LEU CB C 39.444 0.02 1 421 . 49 LEU HB2 H 1.634 0.02 2 422 . 49 LEU CG C 24.602 0.02 1 423 . 49 LEU HG H 1.583 0.006 1 424 . 49 LEU HD1 H 0.799 0.02 1 425 . 49 LEU HD2 H 0.756 0.002 1 426 . 49 LEU CD1 C 22.153 0.02 1 427 . 49 LEU CD2 C 21.880 0.02 1 428 . 50 LEU N N 119.970 0.02 1 429 . 50 LEU H H 7.809 0.02 1 430 . 50 LEU CA C 55.253 0.02 1 431 . 50 LEU HA H 3.834 0.003 1 432 . 50 LEU CB C 39.444 0.02 1 433 . 50 LEU HB2 H 1.622 0.001 1 434 . 50 LEU HB3 H 1.326 0.02 1 435 . 50 LEU CG C 24.633 0.02 1 436 . 50 LEU HG H 1.484 0.007 1 437 . 50 LEU HD1 H 0.754 0.002 1 438 . 50 LEU CD1 C 22.657 0.02 4 439 . 50 LEU HD2 H 0.753 0.02 1 440 . 51 LEU N N 118.623 0.02 1 441 . 51 LEU H H 8.011 0.02 1 442 . 51 LEU CA C 56.104 0.02 1 443 . 51 LEU HA H 3.786 0.02 1 444 . 51 LEU CB C 39.205 0.02 1 445 . 51 LEU HB2 H 1.854 0.02 1 446 . 51 LEU HB3 H 1.439 0.02 1 447 . 51 LEU CG C 24.605 0.02 1 448 . 51 LEU HG H 1.765 0.007 1 449 . 51 LEU HD1 H 0.835 0.02 1 450 . 51 LEU HD2 H 0.656 0.02 1 451 . 51 LEU CD1 C 24.070 0.02 1 452 . 51 LEU CD2 C 21.641 0.02 1 453 . 52 ARG N N 118.730 0.02 1 454 . 52 ARG H H 7.867 0.02 1 455 . 52 ARG CA C 56.779 0.02 1 456 . 52 ARG HA H 4.143 0.001 1 457 . 52 ARG CB C 27.996 0.02 1 458 . 52 ARG HB2 H 1.965 0.001 1 459 . 52 ARG HB3 H 1.910 0.003 1 460 . 52 ARG CG C 24.721 0.02 1 461 . 52 ARG HG2 H 1.717 0.003 1 462 . 52 ARG HG3 H 1.631 0.02 1 463 . 52 ARG CD C 41.290 0.02 1 464 . 52 ARG HD2 H 3.138 0.02 1 465 . 52 ARG NE N 113.286 0.02 1 466 . 52 ARG HE H 7.348 0.02 1 467 . 53 GLU N N 119.112 0.02 1 468 . 53 GLU H H 8.471 0.02 1 469 . 53 GLU CA C 56.105 0.02 1 470 . 53 GLU HA H 4.008 0.02 1 471 . 53 GLU CB C 27.145 0.02 1 472 . 53 GLU HB2 H 1.955 0.004 1 473 . 53 GLU HB3 H 1.909 0.001 1 474 . 53 GLU CG C 34.184 0.02 1 475 . 53 GLU HG2 H 2.258 0.001 1 476 . 53 GLU HG3 H 2.159 0.004 1 477 . 54 ASN N N 114.095 0.02 1 478 . 54 ASN H H 7.304 0.02 1 479 . 54 ASN CA C 51.364 0.02 1 480 . 54 ASN HA H 4.636 0.02 1 481 . 54 ASN CB C 38.493 0.02 1 482 . 54 ASN HB2 H 2.579 0.02 1 483 . 54 ASN HB3 H 2.050 0.02 1 484 . 54 ASN ND2 N 115.751 0.019 1 485 . 54 ASN HD21 H 7.252 0.02 1 486 . 54 ASN HD22 H 7.095 0.02 1 487 . 55 GLY N N 107.870 0.02 1 488 . 55 GLY H H 7.738 0.02 1 489 . 55 GLY CA C 43.929 0.02 1 490 . 55 GLY HA2 H 4.066 0.02 1 491 . 55 GLY HA3 H 3.731 0.02 1 492 . 56 TRP N N 118.134 0.02 1 493 . 56 TRP H H 8.136 0.02 1 494 . 56 TRP CA C 54.508 0.02 1 495 . 56 TRP HA H 4.820 0.02 1 496 . 56 TRP CB C 30.388 0.02 1 497 . 56 TRP HB2 H 3.048 0.02 1 498 . 56 TRP HB3 H 2.869 0.02 1 499 . 56 TRP CD1 C 124.103 0.02 1 500 . 56 TRP CE3 C 117.114 0.02 1 501 . 56 TRP NE1 N 129.623 0.02 1 502 . 56 TRP HD1 H 7.153 0.02 1 503 . 56 TRP HE3 H 7.245 0.007 1 504 . 56 TRP CZ3 C 119.943 0.02 1 505 . 56 TRP CZ2 C 111.918 0.02 1 506 . 56 TRP HE1 H 10.726 0.02 1 507 . 56 TRP HZ3 H 6.669 0.02 1 508 . 56 TRP CH2 C 122.014 0.02 1 509 . 56 TRP HZ2 H 7.385 0.02 1 510 . 56 TRP HH2 H 6.785 0.02 1 511 . 57 LYS N N 119.276 0.02 1 512 . 57 LYS H H 9.152 0.02 1 513 . 57 LYS CA C 52.413 0.02 1 514 . 57 LYS HA H 4.555 0.02 1 515 . 57 LYS CB C 33.910 0.02 1 516 . 57 LYS HB2 H 1.620 0.02 1 517 . 57 LYS HB3 H 1.112 0.004 1 518 . 57 LYS CG C 22.577 0.02 1 519 . 57 LYS HG2 H 1.105 0.02 1 520 . 57 LYS HG3 H 1.209 0.004 1 521 . 57 LYS CD C 26.539 0.02 1 522 . 57 LYS HD2 H 1.522 0.02 2 523 . 57 LYS CE C 39.223 0.02 1 524 . 57 LYS HE2 H 2.883 0.02 1 525 . 57 LYS HE3 H 2.886 0.02 1 526 . 58 ALA N N 123.108 0.02 1 527 . 58 ALA H H 8.484 0.02 1 528 . 58 ALA CA C 48.584 0.02 1 529 . 58 ALA HA H 4.820 0.02 1 530 . 58 ALA HB H 1.195 0.005 1 531 . 58 ALA CB C 18.626 0.02 1 532 . 59 ALA N N 125.767 0.02 1 533 . 59 ALA H H 8.637 0.02 1 534 . 59 ALA CA C 48.282 0.02 1 535 . 59 ALA HA H 4.302 0.003 1 536 . 59 ALA HB H 0.615 0.006 1 537 . 59 ALA CB C 19.607 0.02 1 538 . 60 LYS N N 116.213 0.02 1 539 . 60 LYS H H 7.871 0.02 1 540 . 60 LYS CA C 52.157 0.02 1 541 . 60 LYS HA H 5.452 0.02 1 542 . 60 LYS CB C 34.153 0.02 1 543 . 60 LYS HB2 H 1.596 0.02 1 544 . 60 LYS HB3 H 1.476 0.02 1 545 . 60 LYS CG C 22.912 0.02 1 546 . 60 LYS HG2 H 1.232 0.02 2 547 . 60 LYS CD C 27.166 0.02 1 548 . 60 LYS HD2 H 1.492 0.02 2 549 . 60 LYS CE C 39.597 0.02 1 550 . 60 LYS HE2 H 2.807 0.02 2 551 . 61 THR N N 114.538 0.02 1 552 . 61 THR H H 9.318 0.02 1 553 . 61 THR CA C 58.917 0.02 1 554 . 61 THR HA H 4.564 0.008 1 555 . 61 THR CB C 68.973 0.02 1 556 . 61 THR HB H 4.752 0.002 1 557 . 61 THR HG2 H 1.459 0.004 1 558 . 61 THR CG2 C 20.742 0.02 1 559 . 62 ALA N N 123.994 0.02 1 560 . 62 ALA H H 9.110 0.02 1 561 . 62 ALA CA C 52.671 0.02 1 562 . 62 ALA HA H 4.095 0.02 1 563 . 62 ALA HB H 1.410 0.02 1 564 . 62 ALA CB C 15.775 0.02 1 565 . 63 ASP N N 111.612 0.02 1 566 . 63 ASP H H 7.978 0.02 1 567 . 63 ASP CA C 50.575 0.02 1 568 . 63 ASP HA H 4.615 0.005 1 569 . 63 ASP CB C 37.405 0.02 1 570 . 63 ASP HB2 H 2.754 0.02 1 571 . 63 ASP HB3 H 2.584 0.02 1 572 . 64 GLY N N 107.564 0.02 1 573 . 64 GLY H H 7.903 0.02 1 574 . 64 GLY CA C 43.516 0.02 1 575 . 64 GLY HA2 H 4.120 0.02 1 576 . 64 GLY HA3 H 3.497 0.02 1 577 . 65 LYS N N 121.182 0.02 1 578 . 65 LYS H H 7.800 0.02 1 579 . 65 LYS CA C 53.714 0.02 1 580 . 65 LYS HA H 4.429 0.02 1 581 . 65 LYS CB C 30.733 0.02 1 582 . 65 LYS HB2 H 1.949 0.005 2 583 . 65 LYS CG C 22.871 0.02 1 584 . 65 LYS HG2 H 1.343 0.02 2 585 . 65 LYS CD C 26.798 0.02 1 586 . 65 LYS HD2 H 1.503 0.003 1 587 . 65 LYS HD3 H 1.444 0.02 1 588 . 65 LYS CE C 39.223 0.02 1 589 . 65 LYS HE2 H 2.743 0.02 1 590 . 65 LYS HE3 H 2.744 0.02 1 591 . 66 VAL N N 124.918 0.02 1 592 . 66 VAL H H 8.435 0.02 1 593 . 66 VAL CA C 60.026 0.02 1 594 . 66 VAL HA H 4.557 0.02 1 595 . 66 VAL CB C 30.642 0.02 1 596 . 66 VAL HB H 1.843 0.02 1 597 . 66 VAL HG1 H 0.904 0.005 1 598 . 66 VAL HG2 H 0.613 0.02 1 599 . 66 VAL CG1 C 19.822 0.02 1 600 . 66 VAL CG2 C 18.455 0.02 1 601 . 67 TYR N N 122.299 0.02 1 602 . 67 TYR H H 8.238 0.02 1 603 . 67 TYR CA C 52.780 0.02 1 604 . 67 TYR HA H 4.482 0.001 1 605 . 67 TYR CB C 37.158 0.02 1 606 . 67 TYR HB2 H 2.395 0.005 1 607 . 67 TYR HB3 H 2.213 0.004 1 608 . 67 TYR CD1 C 131.092 0.02 1 609 . 67 TYR HD1 H 6.682 0.02 1 610 . 67 TYR CE1 C 117.922 0.02 1 611 . 67 TYR HE1 H 7.549 0.02 1 612 . 68 TYR N N 116.065 0.02 1 613 . 68 TYR H H 8.653 0.02 1 614 . 68 TYR CA C 53.732 0.02 1 615 . 68 TYR HA H 5.434 0.02 1 616 . 68 TYR CB C 38.875 0.02 1 617 . 68 TYR HB2 H 3.042 0.002 1 618 . 68 TYR HB3 H 2.657 0.02 1 619 . 68 TYR CD1 C 130.505 0.02 1 620 . 68 TYR HD1 H 6.667 0.02 1 621 . 68 TYR CE1 C 115.043 0.02 1 622 . 68 TYR HE1 H 6.516 0.02 1 623 . 69 TYR N N 120.893 0.02 1 624 . 69 TYR H H 9.452 0.02 1 625 . 69 TYR CA C 53.397 0.02 1 626 . 69 TYR HA H 5.472 0.02 1 627 . 69 TYR CB C 39.816 0.02 1 628 . 69 TYR HB2 H 2.751 0.002 1 629 . 69 TYR CD1 C 131.610 0.02 1 630 . 69 TYR HD1 H 6.661 0.02 1 631 . 69 TYR CE1 C 115.284 0.02 1 632 . 69 TYR HE1 H 6.426 0.02 1 633 . 70 ASN N N 122.090 0.02 1 634 . 70 ASN H H 7.622 0.02 1 635 . 70 ASN CA C 45.797 0.02 1 636 . 70 ASN HA H 4.637 0.02 1 637 . 70 ASN CB C 36.423 0.02 1 638 . 70 ASN HB2 H 2.286 0.02 1 639 . 70 ASN HB3 H -0.194 0.005 1 640 . 70 ASN ND2 N 111.427 0.001 1 641 . 70 ASN HD21 H 6.901 0.02 1 642 . 70 ASN HD22 H 5.291 0.02 1 643 . 71 PRO CD C 48.040 0.02 1 644 . 71 PRO CA C 61.501 0.02 1 645 . 71 PRO HA H 4.135 0.02 1 646 . 71 PRO CB C 30.041 0.02 1 647 . 71 PRO HB2 H 2.280 0.02 1 648 . 71 PRO HB3 H 1.964 0.02 1 649 . 71 PRO CG C 24.700 0.02 1 650 . 71 PRO HG2 H 1.731 0.02 1 651 . 71 PRO HG3 H 1.887 0.005 1 652 . 71 PRO HD2 H 3.941 0.02 1 653 . 71 PRO HD3 H 3.284 0.02 1 654 . 72 THR N N 113.806 0.02 1 655 . 72 THR H H 8.128 0.02 1 656 . 72 THR CA C 63.014 0.02 1 657 . 72 THR HA H 3.988 0.005 1 658 . 72 THR CB C 65.870 0.02 1 659 . 72 THR HB H 4.194 0.005 1 660 . 72 THR HG2 H 1.088 0.007 1 661 . 72 THR CG2 C 19.347 0.02 1 662 . 73 THR N N 110.543 0.02 1 663 . 73 THR H H 7.224 0.02 1 664 . 73 THR CA C 59.443 0.02 1 665 . 73 THR HA H 4.112 0.02 1 666 . 73 THR CB C 67.127 0.02 1 667 . 73 THR HB H 4.187 0.003 1 668 . 73 THR HG2 H 0.968 0.02 1 669 . 73 THR CG2 C 19.080 0.02 1 670 . 74 ARG N N 115.424 0.02 1 671 . 74 ARG H H 8.203 0.02 1 672 . 74 ARG CA C 55.338 0.02 1 673 . 74 ARG HA H 3.657 0.02 1 674 . 74 ARG CB C 24.006 0.02 1 675 . 74 ARG HB2 H 2.096 0.02 1 676 . 74 ARG HB3 H 1.959 0.02 1 677 . 74 ARG CG C 25.261 0.02 1 678 . 74 ARG HG2 H 1.405 0.02 2 679 . 74 ARG CD C 40.783 0.02 1 680 . 74 ARG HD2 H 3.058 0.004 1 681 . 74 ARG HD3 H 3.054 0.02 1 682 . 74 ARG NE N 113.748 0.02 1 683 . 74 ARG HE H 7.020 0.02 1 684 . 75 GLU N N 119.845 0.02 1 685 . 75 GLU H H 7.312 0.02 1 686 . 75 GLU CA C 54.501 0.02 1 687 . 75 GLU HA H 4.214 0.02 1 688 . 75 GLU CB C 30.215 0.02 1 689 . 75 GLU HB2 H 1.963 0.002 1 690 . 75 GLU HB3 H 1.553 0.002 1 691 . 75 GLU CG C 34.830 0.02 1 692 . 75 GLU HG2 H 2.206 0.02 1 693 . 75 GLU HG3 H 1.550 0.005 1 694 . 76 THR N N 112.406 0.02 1 695 . 76 THR H H 8.205 0.02 1 696 . 76 THR CA C 58.186 0.02 1 697 . 76 THR HA H 5.407 0.006 1 698 . 76 THR CB C 69.699 0.02 1 699 . 76 THR HB H 3.902 0.003 1 700 . 76 THR HG2 H 0.934 0.02 1 701 . 76 THR CG2 C 19.200 0.02 1 702 . 77 SER N N 116.136 0.02 1 703 . 77 SER H H 9.318 0.02 1 704 . 77 SER CA C 54.765 0.02 1 705 . 77 SER HA H 4.718 0.003 1 706 . 77 SER CB C 62.814 0.02 1 707 . 77 SER HB2 H 3.744 0.002 1 708 . 77 SER HB3 H 3.628 0.02 1 709 . 78 TRP N N 126.228 0.02 1 710 . 78 TRP H H 9.011 0.02 1 711 . 78 TRP CA C 56.513 0.02 1 712 . 78 TRP HA H 4.936 0.02 1 713 . 78 TRP CB C 27.541 0.02 1 714 . 78 TRP HB2 H 3.639 0.002 1 715 . 78 TRP HB3 H 3.111 0.02 1 716 . 78 TRP CD1 C 125.139 0.02 1 717 . 78 TRP CE3 C 118.390 0.02 1 718 . 78 TRP NE1 N 128.324 0.02 1 719 . 78 TRP HD1 H 7.314 0.007 1 720 . 78 TRP HE3 H 8.027 0.02 1 721 . 78 TRP CZ3 C 119.943 0.02 1 722 . 78 TRP CZ2 C 112.177 0.02 1 723 . 78 TRP HE1 H 10.041 0.02 1 724 . 78 TRP HZ3 H 6.809 0.02 1 725 . 78 TRP CH2 C 122.014 0.02 1 726 . 78 TRP HZ2 H 7.224 0.02 1 727 . 78 TRP HH2 H 6.920 0.02 1 728 . 79 THR N N 108.466 0.02 1 729 . 79 THR H H 7.702 0.02 1 730 . 79 THR CA C 56.660 0.02 1 731 . 79 THR HA H 4.646 0.001 1 732 . 79 THR CB C 68.468 0.02 1 733 . 79 THR HB H 4.018 0.02 1 734 . 79 THR HG2 H 1.107 0.002 1 735 . 79 THR CG2 C 19.333 0.02 1 736 . 80 ILE N N 125.939 0.02 1 737 . 80 ILE H H 8.414 0.02 1 738 . 80 ILE CA C 57.322 0.02 1 739 . 80 ILE HA H 2.940 0.02 1 740 . 80 ILE CB C 35.504 0.02 1 741 . 80 ILE HB H 1.277 0.02 1 742 . 80 ILE HG2 H 0.506 0.02 1 743 . 80 ILE CG2 C 13.633 0.02 1 744 . 80 ILE CG1 C 26.025 0.02 1 745 . 80 ILE HG12 H 0.912 0.027 1 746 . 80 ILE HG13 H 0.449 0.023 1 747 . 80 ILE HD1 H 0.495 0.022 1 748 . 80 ILE CD1 C 10.437 0.02 1 749 . 81 PRO CD C 48.023 0.02 1 750 . 81 PRO CA C 59.762 0.02 1 751 . 81 PRO HA H 3.595 0.02 1 752 . 81 PRO CB C 28.855 0.02 1 753 . 81 PRO HB2 H 1.120 0.02 1 754 . 81 PRO HB3 H 0.113 0.02 1 755 . 81 PRO CG C 23.458 0.02 1 756 . 81 PRO HG2 H 0.215 0.02 1 757 . 81 PRO HG3 H -0.177 0.02 1 758 . 81 PRO HD2 H 2.850 0.02 1 759 . 81 PRO HD3 H 2.198 0.022 1 760 . 82 ALA N N 121.644 0.02 1 761 . 82 ALA H H 7.608 0.02 1 762 . 82 ALA CA C 48.680 0.02 1 763 . 82 ALA HA H 3.958 0.021 1 764 . 82 ALA HB H 1.060 0.022 1 765 . 82 ALA CB C 15.913 0.02 1 766 . 83 PHE N N 119.796 0.02 1 767 . 83 PHE H H 7.696 0.02 1 768 . 83 PHE CA C 54.957 0.02 1 769 . 83 PHE HA H 4.444 0.02 1 770 . 83 PHE CB C 37.121 0.02 1 771 . 83 PHE HB2 H 3.022 0.021 1 772 . 83 PHE HB3 H 2.605 0.021 1 773 . 83 PHE CD1 C 129.798 0.02 1 774 . 83 PHE HD1 H 6.936 0.02 1 775 . 83 PHE CE1 C 128.245 0.02 1 776 . 83 PHE HE1 H 6.665 0.02 1 777 . 83 PHE CZ C 126.174 0.02 1 778 . 83 PHE HZ H 6.198 0.02 1 779 . 83 PHE HE2 H 6.664 0.02 1 780 . 83 PHE HD2 H 6.932 0.02 1 781 . 84 GLU N N 120.838 0.02 1 782 . 84 GLU H H 8.396 0.02 1 783 . 84 GLU CA C 53.907 0.02 1 784 . 84 GLU HA H 4.189 0.02 1 785 . 84 GLU CB C 28.158 0.02 1 786 . 84 GLU HB2 H 1.909 0.02 1 787 . 84 GLU HB3 H 1.829 0.02 1 788 . 84 GLU CG C 33.811 0.02 1 789 . 84 GLU HG2 H 2.160 0.02 1 790 . 84 GLU HG3 H 2.095 0.02 1 791 . 85 LYS N N 123.878 0.02 1 792 . 85 LYS H H 8.318 0.02 1 793 . 85 LYS CA C 53.915 0.02 1 794 . 85 LYS HA H 4.224 0.02 1 795 . 85 LYS CB C 30.423 0.02 1 796 . 85 LYS HB2 H 1.741 0.02 1 797 . 85 LYS HB3 H 1.627 0.02 1 798 . 85 LYS CG C 22.357 0.02 1 799 . 85 LYS HG2 H 1.351 0.02 2 800 . 85 LYS CD C 26.909 0.02 1 801 . 85 LYS HD2 H 1.581 0.02 2 802 . 85 LYS CE C 39.832 0.02 1 803 . 85 LYS HE2 H 2.872 0.02 2 804 . 86 LYS N N 128.982 0.02 1 805 . 86 LYS H H 7.957 0.02 1 806 . 86 LYS CA C 55.073 0.02 1 807 . 86 LYS HA H 4.076 0.02 1 808 . 86 LYS CB C 31.497 0.02 1 809 . 86 LYS HB2 H 1.728 0.02 1 810 . 86 LYS HB3 H 1.596 0.02 1 811 . 86 LYS CG C 22.394 0.02 1 812 . 86 LYS HG2 H 1.292 0.02 2 813 . 86 LYS CD C 26.649 0.02 1 814 . 86 LYS HD2 H 1.601 0.02 2 815 . 86 LYS CE C 39.461 0.02 1 816 . 86 LYS HE2 H 2.866 0.02 2 stop_ save_