data_6197 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C assigned chemical shifts for the Myosin type I SH3 domain (Myo3) from saccharomyces cerevisiae ; _BMRB_accession_number 6197 _BMRB_flat_file_name bmr6197.str _Entry_type original _Submission_date 2004-04-29 _Accession_date 2004-04-29 _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 Musi Valeria . . 2 Birdsall Berry . . 3 Pastore Annalisa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 397 "13C chemical shifts" 286 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-11-08 original author . stop_ _Original_release_date 2004-11-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 15N and 13C assigned chemical shifts for the Myosin type I SH3 domain (Myo3) from saccharomyces cerevisiae' _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Musi Valeria . . 2 Birdsall Berry . . 3 Pastore Annalisa . . stop_ _Journal_abbreviation . _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 'This data will only be published in BMRB.' loop_ _Keyword SH3 mys3 yeast 'myosin type I' NMR stop_ save_ ################################## # Molecular system description # ################################## save_system_SH3 _Saveframe_category molecular_system _Mol_system_name 'Src homology-3 domain' _Abbreviation_common SH3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH3 domain 1' $SH3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'signal transduction' 'cytoskeletal organisation' 'binding to specific prolin-rich sequence motifs' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Src Homology-3 domain' _Abbreviation_common SH3 _Molecular_mass 7636.5 _Mol_thiol_state 'not present' _Details ; Corresponds to residues 1122-1190 of MYS3_YEAST myosin-3 isoform (type I myosin) protein ; ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; GKDPKFEAAYDFPGSGSSSE LPLKKGDIVFISRDEPSGWS LAKLLDGSKEGWVPTAYMTP YKDTRNTVPV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 LYS 3 3 ASP 4 4 PRO 5 5 LYS 6 6 PHE 7 7 GLU 8 8 ALA 9 9 ALA 10 10 TYR 11 11 ASP 12 12 PHE 13 13 PRO 14 14 GLY 15 15 SER 16 16 GLY 17 17 SER 18 18 SER 19 19 SER 20 20 GLU 21 21 LEU 22 22 PRO 23 23 LEU 24 24 LYS 25 25 LYS 26 26 GLY 27 27 ASP 28 28 ILE 29 29 VAL 30 30 PHE 31 31 ILE 32 32 SER 33 33 ARG 34 34 ASP 35 35 GLU 36 36 PRO 37 37 SER 38 38 GLY 39 39 TRP 40 40 SER 41 41 LEU 42 42 ALA 43 43 LYS 44 44 LEU 45 45 LEU 46 46 ASP 47 47 GLY 48 48 SER 49 49 LYS 50 50 GLU 51 51 GLY 52 52 TRP 53 53 VAL 54 54 PRO 55 55 THR 56 56 ALA 57 57 TYR 58 58 MET 59 59 THR 60 60 PRO 61 61 TYR 62 62 LYS 63 63 ASP 64 64 THR 65 65 ARG 66 66 ASN 67 67 THR 68 68 VAL 69 69 PRO 70 70 VAL 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 1RUW "Crystal Structure Of The Sh3 Domain From S. Cerevisiae Myo3" 98.57 69 100.00 100.00 5.74e-41 PDB 1VA7 "Yeast Myo3 Sh3 Domain, Triclinic Crystal Form" 100.00 70 100.00 100.00 1.17e-41 PDB 2BTT "Nmr Structure Of Myo3-Sh3 Domain From Myosin-Type I From S. Cerevisiae" 97.14 69 100.00 100.00 2.78e-40 DBJ GAA24601 "K7_Myo3p [Saccharomyces cerevisiae Kyokai no. 7]" 98.57 1270 100.00 100.00 1.71e-38 EMBL CAA81970 "MYO3 [Saccharomyces cerevisiae]" 98.57 1271 100.00 100.00 1.69e-38 EMBL CAY80962 "Myo3p [Saccharomyces cerevisiae EC1118]" 98.57 1270 100.00 100.00 1.81e-38 GB AAB34124 "myosin I homolog/MYO3 gene product [Saccharomyces cerevisiae]" 98.57 1273 100.00 100.00 1.52e-38 GB AHY76119 "Myo3p [Saccharomyces cerevisiae YJM993]" 98.57 1270 100.00 100.00 1.79e-38 GB EDN60039 "myosin I [Saccharomyces cerevisiae YJM789]" 98.57 1270 100.00 100.00 1.71e-38 GB EDV12973 "myosin I [Saccharomyces cerevisiae RM11-1a]" 98.57 1270 100.00 100.00 1.79e-38 GB EDZ71016 "YKL129Cp-like protein [Saccharomyces cerevisiae AWRI1631]" 98.57 156 100.00 100.00 1.62e-41 REF NP_012793 "myosin 3 [Saccharomyces cerevisiae S288c]" 98.57 1272 100.00 100.00 1.66e-38 SP A6ZZJ1 "RecName: Full=Myosin-3; AltName: Full=Actin-dependent myosin-I MYO3; AltName: Full=Class I unconventional myosin MYO3; AltName:" 98.57 1270 100.00 100.00 1.71e-38 SP P36006 "RecName: Full=Myosin-3; AltName: Full=Actin-dependent myosin-I MYO3; AltName: Full=Class I unconventional myosin MYO3; AltName:" 98.57 1272 100.00 100.00 1.66e-38 TPG DAA09032 "TPA: myosin 3 [Saccharomyces cerevisiae S288c]" 98.57 1272 100.00 100.00 1.66e-38 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SH3 '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 _Cell_line _Vector_type _Vector_name _Details $SH3 'recombinant technology' 'E. coli' Escherichia coli BL21 BL21(DE3)pLysS plasmid pDEST17 ; The expression vector pDEST17 has a 6His-tag sequence fused to is N-terminus. A seven amino acid recognition site for the Tobacco Etch Virus (TEV) protease was introduced between the 6His-tag sequence and the heterologous polypeptide ; 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 $SH3 0.6 mM '[U-95% 13C; U-90% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3 0.6 mM '[U-90% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3 0.6 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRpipe _Saveframe_category software _Name NMRpipe _Version . loop_ _Task 'processing data' stop_ _Details . save_ save_Sparky _Saveframe_category software _Name Sparky _Version . loop_ _Task assignment stop_ _Details . save_ save_Xeasy _Saveframe_category software _Name Xeasy _Version . loop_ _Task assignment stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 500 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 600 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_CBCANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HCCH_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _Sample_label . save_ save_2D_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D COSY' _Sample_label . save_ save_2D_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.9 0.1 pH temperature 298 1 K 'ionic strength' 0.1 0.02 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details ; Several unassigned signals correspond to residues at the C-terminus of the peptide and they are not part of the SH3 domain structure. Some signals from residues in the flexible loops were also not observed. ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'SH3 domain 1' _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 1 GLY C C 174.933 0.05 1 2 2 2 LYS CA C 56.019 0.05 1 3 2 2 LYS CB C 33.025 0.05 1 4 2 2 LYS CD C 28.935 0.05 1 5 2 2 LYS CE C 41.931 0.05 1 6 2 2 LYS CG C 24.538 0.05 1 7 2 2 LYS C C 175.961 0.05 1 8 2 2 LYS HA H 4.347 0.02 1 9 2 2 LYS HB2 H 1.745 0.02 2 10 2 2 LYS HB3 H 1.835 0.02 2 11 2 2 LYS HD2 H 1.673 0.02 1 12 2 2 LYS HD3 H 1.673 0.02 1 13 2 2 LYS HE2 H 2.994 0.02 1 14 2 2 LYS HE3 H 2.994 0.02 1 15 2 2 LYS H H 8.255 0.02 1 16 2 2 LYS HG2 H 1.414 0.02 1 17 2 2 LYS HG3 H 1.414 0.02 1 18 2 2 LYS N N 122.574 0.05 1 19 3 3 ASP CA C 52.788 0.05 1 20 3 3 ASP CB C 41.023 0.05 1 21 3 3 ASP HA H 4.948 0.02 1 22 3 3 ASP HB2 H 2.223 0.02 2 23 3 3 ASP HB3 H 2.748 0.02 2 24 3 3 ASP H H 8.09 0.02 1 25 3 3 ASP N N 123.35 0.05 1 26 4 4 PRO CA C 62.941 0.05 1 27 4 4 PRO CB C 32.348 0.05 1 28 4 4 PRO CD C 50.647 0.05 1 29 4 4 PRO CG C 27.771 0.05 1 30 4 4 PRO C C 175.834 0.05 1 31 4 4 PRO HA H 4.636 0.02 1 32 4 4 PRO HB2 H 2.188 0.02 2 33 4 4 PRO HB3 H 2.381 0.02 2 34 4 4 PRO HD2 H 4.181 0.02 2 35 4 4 PRO HD3 H 3.917 0.02 2 36 4 4 PRO HG2 H 2.243 0.02 2 37 4 4 PRO HG3 H 2.418 0.02 2 38 5 5 LYS CA C 55.255 0.05 1 39 5 5 LYS CB C 35.335 0.05 1 40 5 5 LYS CD C 29.913 0.05 1 41 5 5 LYS CE C 42.098 0.05 1 42 5 5 LYS CG C 26.336 0.05 1 43 5 5 LYS C C 176.597 0.05 1 44 5 5 LYS HA H 5.258 0.02 1 45 5 5 LYS HB2 H 1.769 0.02 2 46 5 5 LYS HB3 H 1.379 0.02 2 47 5 5 LYS HD2 H 1.474 0.02 2 48 5 5 LYS HD3 H 1.383 0.02 2 49 5 5 LYS HE2 H 2.667 0.02 2 50 5 5 LYS HE3 H 2.846 0.02 2 51 5 5 LYS HG2 H 1.606 0.02 2 52 5 5 LYS HG3 H 0.816 0.02 2 53 5 5 LYS H H 8.235 0.02 1 54 5 5 LYS N N 118.525 0.05 1 55 6 6 PHE CA C 56.746 0.05 1 56 6 6 PHE CB C 44.633 0.05 1 57 6 6 PHE C C 172.402 0.05 1 58 6 6 PHE HA H 4.988 0.02 1 59 6 6 PHE HB2 H 2.578 0.02 2 60 6 6 PHE HB3 H 2.746 0.02 2 61 6 6 PHE H H 9.553 0.02 1 62 6 6 PHE N N 122.142 0.05 1 63 6 6 PHE CD1 C 131.604 0 3 64 6 6 PHE CE2 C 132.117 0 3 65 6 6 PHE CZ C 131.647 0 1 66 6 6 PHE HD1 H 6.902 0.003 3 67 6 6 PHE HE1 H 7.277 0.003 3 68 6 6 PHE HZ H 7.346 0.007 1 69 7 7 GLU CA C 52.765 0.05 1 70 7 7 GLU CB C 34.61 0.05 1 71 7 7 GLU CG C 36.281 0.05 1 72 7 7 GLU C C 176.193 0.05 1 73 7 7 GLU HA H 5.47 0.02 1 74 7 7 GLU HB2 H 1.913 0.02 2 75 7 7 GLU HB3 H 1.812 0.02 2 76 7 7 GLU HG2 H 1.968 0.02 2 77 7 7 GLU HG3 H 1.979 0.02 2 78 7 7 GLU H H 9.761 0.02 1 79 7 7 GLU N N 120.27 0.05 1 80 8 8 ALA CA C 52.206 0.05 1 81 8 8 ALA CB C 18.401 0.05 1 82 8 8 ALA C C 178.252 0.05 1 83 8 8 ALA HA H 4.912 0.02 1 84 8 8 ALA HB H 1.601 0.02 1 85 8 8 ALA H H 8.969 0.02 1 86 8 8 ALA N N 127.194 0.05 1 87 9 9 ALA CA C 53.151 0.05 1 88 9 9 ALA CB C 19.125 0.05 1 89 9 9 ALA C C 175.021 0.05 1 90 9 9 ALA HA H 4.161 0.02 1 91 9 9 ALA HB H 1.119 0.02 1 92 9 9 ALA H H 9.879 0.02 1 93 9 9 ALA N N 131.178 0.05 1 94 10 10 TYR CA C 54.534 0.05 1 95 10 10 TYR CB C 42.411 0.05 1 96 10 10 TYR C C 173.754 0.05 1 97 10 10 TYR HA H 4.517 0.02 1 98 10 10 TYR HB2 H 1.771 0.02 1 99 10 10 TYR HB3 H 1.771 0.02 1 100 10 10 TYR H H 7.253 0.02 1 101 10 10 TYR N N 112.5 0.05 1 102 10 10 TYR CD1 C 133.581 0 3 103 10 10 TYR CE2 C 117.541 0 3 104 10 10 TYR HD1 H 6.762 0.003 3 105 10 10 TYR HE1 H 6.744 0.007 3 106 11 11 ASP CA C 55.671 0.05 1 107 11 11 ASP CB C 42.017 0.05 1 108 11 11 ASP C C 175.72 0.05 1 109 11 11 ASP HA H 4.483 0.02 1 110 11 11 ASP HB2 H 2.652 0.02 2 111 11 11 ASP HB3 H 2.727 0.02 2 112 11 11 ASP H H 8.364 0.02 1 113 11 11 ASP N N 117.166 0.05 1 114 12 12 PHE CA C 53.753 0.05 1 115 12 12 PHE CB C 41.493 0.05 1 116 12 12 PHE HA H 5.645 0.02 1 117 12 12 PHE HB2 H 3.124 0.02 2 118 12 12 PHE HB3 H 3.28 0.02 2 119 12 12 PHE HD1 H 7.753 0.02 1 120 12 12 PHE HD2 H 7.753 0.02 1 121 12 12 PHE H H 9.117 0.02 1 122 12 12 PHE N N 120.04 0.05 1 123 12 12 PHE CD1 C 132.953 0 3 124 12 12 PHE CE2 C 131.873 0 3 125 12 12 PHE CZ C 129.963 0 1 126 12 12 PHE HE1 H 7.651 0.003 3 127 12 12 PHE HZ H 7.66 0.02 1 128 13 13 PRO CA C 63.649 0.05 1 129 13 13 PRO CB C 32.281 0.05 1 130 13 13 PRO CD C 50.599 0.05 1 131 13 13 PRO CG C 26.9 0.05 1 132 13 13 PRO C C 177.984 0.05 1 133 13 13 PRO HA H 4.428 0.02 1 134 13 13 PRO HB2 H 2.283 0.02 2 135 13 13 PRO HB3 H 1.965 0.02 2 136 13 13 PRO HD2 H 3.997 0.02 2 137 13 13 PRO HD3 H 3.595 0.02 2 138 13 13 PRO HG2 H 2.123 0.02 1 139 13 13 PRO HG3 H 2.123 0.02 1 140 14 14 GLY CA C 45.166 0.05 1 141 14 14 GLY HA2 H 3.376 0.02 2 142 14 14 GLY HA3 H 3.664 0.02 2 143 14 14 GLY H H 6.299 0.02 1 144 14 14 GLY N N 103.307 0.05 1 145 15 15 SER CA C 58.083 0.05 1 146 15 15 SER CB C 65.373 0.05 1 147 15 15 SER C C 175.836 0.05 1 148 15 15 SER HA H 4.547 0.02 1 149 15 15 SER HB2 H 3.915 0.02 2 150 15 15 SER HB3 H 4.105 0.02 2 151 15 15 SER H H 10.017 0.02 1 152 15 15 SER N N 115.629 0.05 1 153 16 16 GLY CA C 45.548 0.05 1 154 16 16 GLY C C 174.571 0.05 1 155 16 16 GLY HA2 H 4.333 0.02 2 156 16 16 GLY HA3 H 3.695 0.02 2 157 16 16 GLY H H 8.838 0.02 1 158 16 16 GLY N N 113.094 0.05 1 159 17 17 SER CA C 57.278 0.05 1 160 17 17 SER CB C 63.74 0.05 1 161 17 17 SER C C 175.196 0.05 1 162 17 17 SER HA H 4.558 0.02 1 163 17 17 SER HB2 H 3.913 0.02 2 164 17 17 SER HB3 H 3.613 0.02 2 165 17 17 SER H H 7.35 0.02 1 166 17 17 SER N N 114.24 0.05 1 167 18 18 SER CA C 59.147 0.05 1 168 18 18 SER CB C 63.571 0.05 1 169 18 18 SER HA H 4.691 0.02 1 170 18 18 SER HB2 H 4.032 0.02 2 171 18 18 SER HB3 H 3.992 0.02 2 172 18 18 SER H H 8.109 0.02 1 173 18 18 SER N N 114.659 0.05 1 174 19 19 SER CA C 58.884 0.05 1 175 19 19 SER CB C 63.886 0.05 1 176 19 19 SER C C 174.647 0.05 1 177 19 19 SER HA H 4.388 0.02 1 178 19 19 SER HB2 H 3.866 0.02 2 179 19 19 SER HB3 H 3.909 0.02 2 180 20 20 GLU CA C 55.552 0.05 1 181 20 20 GLU CB C 32.065 0.05 1 182 20 20 GLU C C 175.678 0.05 1 183 20 20 GLU HA H 5.109 0.02 1 184 20 20 GLU HB2 H 2.253 0.02 2 185 20 20 GLU HB3 H 2.321 0.02 2 186 20 20 GLU HG2 H 2.463 0.02 2 187 20 20 GLU HG3 H 2.49 0.02 2 188 20 20 GLU H H 7.268 0.02 1 189 20 20 GLU N N 120.883 0.05 1 190 20 20 GLU CG C 36.66 0.05 1 191 21 21 LEU CA C 51.368 0.05 1 192 21 21 LEU CB C 44.034 0.05 1 193 21 21 LEU CD1 C 26.589 0.05 2 194 21 21 LEU CD2 C 24.234 0.05 2 195 21 21 LEU CG C 26.777 0.05 1 196 21 21 LEU HA H 4.931 0.02 1 197 21 21 LEU HB2 H 0.613 0.02 2 198 21 21 LEU HB3 H 1.903 0.02 2 199 21 21 LEU HD1 H 0.675 0.02 2 200 21 21 LEU HD2 H 0.711 0.02 2 201 21 21 LEU HG H 1.455 0.02 1 202 21 21 LEU H H 8.304 0.02 1 203 21 21 LEU N N 125.363 0.05 1 204 22 22 PRO CA C 63.09 0.05 1 205 22 22 PRO CB C 32.188 0.05 1 206 22 22 PRO CD C 50.406 0.05 1 207 22 22 PRO CG C 28.201 0.05 1 208 22 22 PRO C C 177.132 0.05 1 209 22 22 PRO HA H 4.591 0.02 1 210 22 22 PRO HB2 H 1.728 0.02 2 211 22 22 PRO HB3 H 2.183 0.02 2 212 22 22 PRO HD2 H 3.929 0.02 2 213 22 22 PRO HD3 H 3.575 0.02 2 214 22 22 PRO HG2 H 2.035 0.02 2 215 22 22 PRO HG3 H 2.178 0.02 2 216 23 23 LEU CA C 53.325 0.05 1 217 23 23 LEU CB C 48.157 0.05 1 218 23 23 LEU CD1 C 28.33 0.05 2 219 23 23 LEU CD2 C 23.197 0.05 2 220 23 23 LEU CG C 25.646 0.05 1 221 23 23 LEU C C 177.18 0.05 1 222 23 23 LEU HA H 4.929 0.02 1 223 23 23 LEU HB2 H 1.577 0.02 2 224 23 23 LEU HB3 H 1.799 0.02 2 225 23 23 LEU HD1 H 0.972 0.02 2 226 23 23 LEU HD2 H 0.938 0.02 2 227 23 23 LEU HG H 2.3 0.02 1 228 23 23 LEU H H 8.858 0.02 1 229 23 23 LEU N N 119.947 0.05 1 230 24 24 LYS CA C 53.712 0.05 1 231 24 24 LYS CB C 33.827 0.05 1 232 24 24 LYS CD C 28.284 0.05 1 233 24 24 LYS CE C 42.452 0.05 1 234 24 24 LYS CG C 24.523 0.05 1 235 24 24 LYS C C 175.584 0.05 1 236 24 24 LYS HA H 4.767 0.02 1 237 24 24 LYS HB2 H 1.735 0.02 2 238 24 24 LYS HB3 H 1.754 0.02 2 239 24 24 LYS HD2 H 1.718 0.02 2 240 24 24 LYS HD3 H 1.705 0.02 2 241 24 24 LYS HE2 H 3.044 0.02 1 242 24 24 LYS HE3 H 3.044 0.02 1 243 24 24 LYS HG2 H 1.464 0.02 2 244 24 24 LYS HG3 H 1.469 0.02 2 245 24 24 LYS H H 9.139 0.02 1 246 24 24 LYS N N 124.649 0.05 1 247 25 25 LYS CA C 58.967 0.05 1 248 25 25 LYS CB C 32.508 0.05 1 249 25 25 LYS CE C 41.881 0.05 1 250 25 25 LYS CG C 24.604 0.05 1 251 25 25 LYS C C 177.762 0.05 1 252 25 25 LYS HA H 3.446 0.02 1 253 25 25 LYS HB2 H 1.603 0.02 2 254 25 25 LYS HB3 H 1.486 0.02 2 255 25 25 LYS HD2 H 1.491 0.02 1 256 25 25 LYS HD3 H 1.491 0.02 1 257 25 25 LYS HE2 H 2.923 0.02 2 258 25 25 LYS HE3 H 2.91 0.02 2 259 25 25 LYS HG2 H 1.133 0.02 2 260 25 25 LYS HG3 H 1.071 0.02 2 261 25 25 LYS H H 8.998 0.02 1 262 25 25 LYS N N 122.138 0.05 1 263 25 25 LYS CD C 26.604 0.05 1 264 26 26 GLY CA C 44.605 0.05 1 265 26 26 GLY C C 174.722 0.05 1 266 26 26 GLY HA2 H 3.748 0.02 2 267 26 26 GLY HA3 H 4.476 0.02 2 268 26 26 GLY H H 9.376 0.02 1 269 26 26 GLY N N 116.596 0.05 1 270 27 27 ASP CA C 56.015 0.05 1 271 27 27 ASP CB C 41.873 0.05 1 272 27 27 ASP C C 174.854 0.05 1 273 27 27 ASP HA H 4.531 0.02 1 274 27 27 ASP HB2 H 2.466 0.02 2 275 27 27 ASP HB3 H 2.9 0.02 2 276 27 27 ASP H H 8.649 0.02 1 277 27 27 ASP N N 123.462 0.05 1 278 28 28 ILE CA C 59.43 0.05 1 279 28 28 ILE CB C 38.931 0.05 1 280 28 28 ILE CD1 C 13.468 0.05 1 281 28 28 ILE CG1 C 27.566 0.05 1 282 28 28 ILE CG2 C 18.669 0.05 1 283 28 28 ILE C C 175.338 0.05 1 284 28 28 ILE HA H 4.922 0.02 1 285 28 28 ILE HB H 1.459 0.02 1 286 28 28 ILE HD1 H 0.443 0.02 1 287 28 28 ILE HG12 H 1.526 0.02 2 288 28 28 ILE HG13 H 0.682 0.02 2 289 28 28 ILE HG2 H 0.406 0.02 1 290 28 28 ILE H H 7.964 0.02 1 291 28 28 ILE N N 120.939 0.05 1 292 29 29 VAL CA C 58.44 0.05 1 293 29 29 VAL CB C 36.134 0.05 1 294 29 29 VAL CG1 C 22.913 0.05 2 295 29 29 VAL CG2 C 19.275 0.05 2 296 29 29 VAL C C 175.354 0.05 1 297 29 29 VAL HA H 4.791 0.02 1 298 29 29 VAL HB H 2.24 0.02 1 299 29 29 VAL HG1 H 0.791 0.02 1 300 29 29 VAL HG2 H 0.61 0.02 1 301 29 29 VAL H H 8.945 0.02 1 302 29 29 VAL N N 116.745 0.05 1 303 30 30 PHE CA C 56.669 0.05 1 304 30 30 PHE CB C 41.767 0.05 1 305 30 30 PHE C C 177.29 0.05 1 306 30 30 PHE HA H 5.453 0.02 1 307 30 30 PHE HB2 H 3.099 0.02 2 308 30 30 PHE HB3 H 2.842 0.02 2 309 30 30 PHE H H 8.856 0.02 1 310 30 30 PHE N N 117.826 0.05 1 311 30 30 PHE CD2 C 132.298 0 3 312 30 30 PHE CE2 C 131.929 0 3 313 30 30 PHE CZ C 129.828 0 1 314 30 30 PHE HD1 H 7.172 0.004 3 315 30 30 PHE HE1 H 7.48 0.003 3 316 30 30 PHE HZ H 7.386 0.003 1 317 31 31 ILE CA C 59.702 0.05 1 318 31 31 ILE CB C 38.794 0.05 1 319 31 31 ILE CD1 C 11.275 0.05 1 320 31 31 ILE CG1 C 27.587 0.05 1 321 31 31 ILE CG2 C 17.522 0.05 1 322 31 31 ILE C C 176.056 0.05 1 323 31 31 ILE HA H 4.913 0.02 1 324 31 31 ILE HB H 1.612 0.02 1 325 31 31 ILE HD1 H 0.181 0.02 1 326 31 31 ILE HG12 H 0.983 0.02 1 327 31 31 ILE HG13 H 0.896 0.02 1 328 31 31 ILE HG2 H 0.596 0.02 1 329 31 31 ILE H H 8.448 0.02 1 330 31 31 ILE N N 119.768 0.05 1 331 32 32 SER CA C 59.074 0.05 1 332 32 32 SER CB C 64.464 0.05 1 333 32 32 SER C C 174.792 0.05 1 334 32 32 SER HA H 4.568 0.02 1 335 32 32 SER HB2 H 3.737 0.02 2 336 32 32 SER HB3 H 3.719 0.02 2 337 32 32 SER H H 8.672 0.02 1 338 32 32 SER N N 120.835 0.05 1 339 33 33 ARG CA C 55.879 0.05 1 340 33 33 ARG CB C 33.048 0.05 1 341 33 33 ARG CD C 44.316 0.05 1 342 33 33 ARG CG C 26.803 0.05 1 343 33 33 ARG C C 172.852 0.05 1 344 33 33 ARG HA H 4.64 0.02 1 345 33 33 ARG HB2 H 1.998 0.02 2 346 33 33 ARG HB3 H 1.853 0.02 2 347 33 33 ARG HD2 H 3.289 0.02 2 348 33 33 ARG HD3 H 3.22 0.02 2 349 33 33 ARG HG2 H 1.585 0.02 2 350 33 33 ARG HG3 H 1.5 0.02 2 351 33 33 ARG H H 7.093 0.02 1 352 33 33 ARG N N 117.7 0.05 1 353 34 34 ASP CA C 53.591 0.05 1 354 34 34 ASP CB C 43.74 0.05 1 355 34 34 ASP C C 175.278 0.05 1 356 34 34 ASP HA H 5.278 0.02 1 357 34 34 ASP HB2 H 2.756 0.02 2 358 34 34 ASP HB3 H 2.53 0.02 2 359 34 34 ASP H H 8.638 0.02 1 360 34 34 ASP N N 121.837 0.05 1 361 35 35 GLU CA C 53.847 0.05 1 362 35 35 GLU CB C 31.396 0.05 1 363 35 35 GLU CG C 36.721 0.05 1 364 35 35 GLU HA H 5.134 0.02 1 365 35 35 GLU HB2 H 2.348 0.02 2 366 35 35 GLU HB3 H 2.176 0.02 2 367 35 35 GLU HG2 H 2.464 0.02 2 368 35 35 GLU HG3 H 2.354 0.02 2 369 35 35 GLU H H 9.082 0.02 1 370 35 35 GLU N N 120.556 0.05 1 371 36 36 PRO CA C 64.997 0.05 1 372 36 36 PRO CB C 31.749 0.05 1 373 36 36 PRO CD C 51.643 0.05 1 374 36 36 PRO CG C 27.479 0.05 1 375 36 36 PRO C C 176.107 0.05 1 376 36 36 PRO HA H 4.505 0.02 1 377 36 36 PRO HB2 H 2.41 0.02 2 378 36 36 PRO HB3 H 2.118 0.02 2 379 36 36 PRO HD2 H 3.904 0.02 2 380 36 36 PRO HD3 H 4.091 0.02 2 381 36 36 PRO HG2 H 1.931 0.02 2 382 36 36 PRO HG3 H 2.115 0.02 2 383 37 37 SER CA C 58.353 0.05 1 384 37 37 SER CB C 63.57 0.05 1 385 37 37 SER C C 175.186 0.05 1 386 37 37 SER HA H 4.37 0.02 1 387 37 37 SER HB2 H 3.841 0.02 2 388 37 37 SER HB3 H 3.784 0.02 2 389 37 37 SER H H 7.528 0.02 1 390 37 37 SER N N 112.246 0.05 1 391 38 38 GLY CA C 45.798 0.05 1 392 38 38 GLY C C 173.423 0.05 1 393 38 38 GLY HA2 H 3.654 0.02 2 394 38 38 GLY HA3 H 4.122 0.02 2 395 38 38 GLY H H 8.167 0.02 1 396 38 38 GLY N N 107.307 0.05 1 397 39 39 TRP CA C 56.477 0.05 1 398 39 39 TRP CB C 32.539 0.05 1 399 39 39 TRP C C 174.616 0.05 1 400 39 39 TRP HA H 5.187 0.02 1 401 39 39 TRP HB2 H 3.452 0.02 2 402 39 39 TRP HB3 H 2.619 0.02 2 403 39 39 TRP HD1 H 6.913 0.02 1 404 39 39 TRP HE1 H 10.007 0.02 1 405 39 39 TRP H H 7.17 0.02 1 406 39 39 TRP HZ2 H 7.46 0.02 1 407 39 39 TRP N N 121.618 0.05 1 408 39 39 TRP NE1 N 130.041 0.05 1 409 39 39 TRP CD2 C 127.54 0 1 410 39 39 TRP CE3 C 119.989 0 1 411 39 39 TRP CH2 C 120.654 0 1 412 39 39 TRP CZ2 C 114.732 0 1 413 39 39 TRP CZ3 C 124.278 0 1 414 39 39 TRP HE3 H 7.464 0.003 1 415 39 39 TRP HH2 H 6.857 0.002 1 416 39 39 TRP HZ3 H 7.318 0.006 1 417 40 40 SER CA C 58.593 0.05 1 418 40 40 SER CB C 66.17 0.05 1 419 40 40 SER C C 171.346 0.05 1 420 40 40 SER HA H 5.536 0.02 1 421 40 40 SER HB2 H 3.949 0.02 2 422 40 40 SER HB3 H 3.254 0.02 2 423 40 40 SER H H 10.03 0.02 1 424 40 40 SER N N 117.751 0.05 1 425 41 41 LEU CA C 54.393 0.05 1 426 41 41 LEU CB C 41.214 0.05 1 427 41 41 LEU CD1 C 20.442 0.05 2 428 41 41 LEU CD2 C 25.683 0.05 2 429 41 41 LEU CG C 26.76 0.05 1 430 41 41 LEU C C 173.311 0.05 1 431 41 41 LEU HA H 3.647 0.02 1 432 41 41 LEU HB2 H 1.397 0.02 2 433 41 41 LEU HB3 H -0.368 0.02 2 434 41 41 LEU HD1 H -0.257 0.02 1 435 41 41 LEU HD2 H 0.443 0.02 1 436 41 41 LEU HG H 0.875 0.02 1 437 41 41 LEU H H 8.558 0.02 1 438 41 41 LEU N N 127.849 0.05 1 439 42 42 ALA CA C 49.71 0.05 1 440 42 42 ALA CB C 24.088 0.05 1 441 42 42 ALA C C 175.297 0.05 1 442 42 42 ALA HA H 5.582 0.02 1 443 42 42 ALA HB H 1.293 0.02 1 444 42 42 ALA H H 8.911 0.02 1 445 42 42 ALA N N 131.788 0.05 1 446 43 43 LYS CA C 54.915 0.05 1 447 43 43 LYS CB C 37.221 0.05 1 448 43 43 LYS CD C 29.93 0.05 1 449 43 43 LYS CE C 41.77 0.05 1 450 43 43 LYS CG C 24.503 0.05 1 451 43 43 LYS C C 175.845 0.05 1 452 43 43 LYS HA H 5.087 0.02 1 453 43 43 LYS HB2 H 1.881 0.02 2 454 43 43 LYS HB3 H 1.795 0.02 2 455 43 43 LYS HD2 H 1.646 0.02 2 456 43 43 LYS HD3 H 1.648 0.02 2 457 43 43 LYS HE2 H 2.856 0.02 2 458 43 43 LYS HE3 H 2.849 0.02 2 459 43 43 LYS HG2 H 1.461 0.02 2 460 43 43 LYS HG3 H 1.819 0.02 2 461 43 43 LYS H H 8.866 0.02 1 462 43 43 LYS N N 118.392 0.05 1 463 44 44 LEU CA C 55.71 0.05 1 464 44 44 LEU CB C 42.55 0.05 1 465 44 44 LEU CD1 C 26.236 0.05 2 466 44 44 LEU CD2 C 22.407 0.05 2 467 44 44 LEU CG C 27.368 0.05 1 468 44 44 LEU C C 179.188 0.05 1 469 44 44 LEU HA H 4.459 0.02 1 470 44 44 LEU HB2 H 1.897 0.02 2 471 44 44 LEU HB3 H 1.772 0.02 2 472 44 44 LEU HD1 H 1.027 0.02 1 473 44 44 LEU HD2 H 0.96 0.02 1 474 44 44 LEU HG H 1.819 0.02 1 475 44 44 LEU H H 7.986 0.02 1 476 44 44 LEU N N 121.486 0.05 1 477 45 45 LEU CA C 57.656 0.05 1 478 45 45 LEU CB C 41.117 0.05 1 479 45 45 LEU CD1 C 22.825 0.05 2 480 45 45 LEU CD2 C 24.774 0.05 2 481 45 45 LEU CG C 26.894 0.05 1 482 45 45 LEU C C 178.513 0.05 1 483 45 45 LEU HA H 4.076 0.02 1 484 45 45 LEU HB2 H 1.477 0.02 2 485 45 45 LEU HB3 H 1.607 0.02 2 486 45 45 LEU HD1 H 0.196 0.02 1 487 45 45 LEU HD2 H 0.576 0.02 1 488 45 45 LEU HG H 1.632 0.02 1 489 45 45 LEU H H 8.419 0.02 1 490 45 45 LEU N N 120.42 0.05 1 491 46 46 ASP CA C 52.952 0.05 1 492 46 46 ASP CB C 39.755 0.05 1 493 46 46 ASP C C 178.005 0.05 1 494 46 46 ASP HA H 4.586 0.02 1 495 46 46 ASP HB2 H 3.166 0.02 2 496 46 46 ASP HB3 H 2.649 0.02 2 497 46 46 ASP H H 7.964 0.02 1 498 46 46 ASP N N 114.644 0.05 1 499 47 47 GLY CA C 45.808 0.05 1 500 47 47 GLY C C 175.948 0.05 1 501 47 47 GLY HA2 H 4.212 0.02 2 502 47 47 GLY HA3 H 3.704 0.02 2 503 47 47 GLY H H 8.613 0.02 1 504 47 47 GLY N N 109.122 0.05 1 505 48 48 SER CA C 61.438 0.05 1 506 48 48 SER CB C 63.668 0.05 1 507 48 48 SER C C 174.52 0.05 1 508 48 48 SER HA H 4.032 0.02 1 509 48 48 SER HB2 H 3.883 0.02 2 510 48 48 SER HB3 H 3.799 0.02 2 511 48 48 SER H H 8.527 0.02 1 512 48 48 SER N N 114.964 0.05 1 513 49 49 LYS CA C 55.863 0.05 1 514 49 49 LYS CB C 37.787 0.05 1 515 49 49 LYS CD C 29.565 0.05 1 516 49 49 LYS CE C 42.014 0.05 1 517 49 49 LYS CG C 26.871 0.05 1 518 49 49 LYS C C 173.403 0.05 1 519 49 49 LYS HA H 4.642 0.02 1 520 49 49 LYS HB2 H 1.742 0.02 2 521 49 49 LYS HB3 H 1.666 0.02 2 522 49 49 LYS HD2 H 1.73 0.02 2 523 49 49 LYS HD3 H 1.724 0.02 2 524 49 49 LYS HE2 H 3.046 0.02 1 525 49 49 LYS HE3 H 3.046 0.02 1 526 49 49 LYS HG2 H 1.497 0.02 2 527 49 49 LYS HG3 H 1.475 0.02 2 528 49 49 LYS H H 6.939 0.02 1 529 49 49 LYS N N 118.725 0.05 1 530 50 50 GLU CA C 53.89 0.05 1 531 50 50 GLU CB C 34.284 0.05 1 532 50 50 GLU C C 175.004 0.05 1 533 50 50 GLU HA H 5.516 0.02 1 534 50 50 GLU HB2 H 1.92 0.02 2 535 50 50 GLU HB3 H 1.928 0.02 2 536 50 50 GLU HG2 H 2.022 0.02 2 537 50 50 GLU HG3 H 2.017 0.02 2 538 50 50 GLU H H 8.33 0.02 1 539 50 50 GLU N N 121.14 0.05 1 540 51 51 GLY CA C 45.278 0.05 1 541 51 51 GLY C C 170.545 0.05 1 542 51 51 GLY HA2 H 3.858 0.02 2 543 51 51 GLY HA3 H 3.978 0.02 2 544 51 51 GLY H H 9.204 0.02 1 545 51 51 GLY N N 109.988 0.05 1 546 52 52 TRP CA C 57.673 0.05 1 547 52 52 TRP CB C 30.5 0.05 1 548 52 52 TRP C C 177.121 0.05 1 549 52 52 TRP HA H 5.452 0.02 1 550 52 52 TRP HB2 H 3.346 0.02 2 551 52 52 TRP HB3 H 2.827 0.02 2 552 52 52 TRP HE1 H 10.199 0.02 1 553 52 52 TRP H H 9.018 0.02 1 554 52 52 TRP N N 121.286 0.05 1 555 52 52 TRP NE1 N 129.918 0.05 1 556 52 52 TRP CD1 C 128.332 0 1 557 52 52 TRP CE3 C 120.52 0 1 558 52 52 TRP CH2 C 123.726 0 1 559 52 52 TRP CZ2 C 114.943 0 1 560 52 52 TRP CZ3 C 121.419 0 1 561 52 52 TRP HD1 H 7.408 0.002 1 562 52 52 TRP HE3 H 7.541 0.004 1 563 52 52 TRP HH2 H 7.054 0.003 1 564 52 52 TRP HZ2 H 7.434 0.004 1 565 52 52 TRP HZ3 H 6.846 0.003 1 566 53 53 VAL CA C 57.934 0.05 1 567 53 53 VAL CB C 34.563 0.05 1 568 53 53 VAL CG1 C 19.679 0.05 2 569 53 53 VAL CG2 C 22.901 0.05 2 570 53 53 VAL HA H 4.883 0.02 1 571 53 53 VAL HB H 1.806 0.02 1 572 53 53 VAL HG1 H 0.693 0.02 1 573 53 53 VAL HG2 H 1.267 0.02 1 574 53 53 VAL H H 9.703 0.02 1 575 53 53 VAL N N 114.644 0.05 1 576 54 54 PRO CA C 61.649 0.05 1 577 54 54 PRO CD C 48.992 0.05 1 578 54 54 PRO CG C 28.043 0.05 1 579 54 54 PRO C C 178.015 0.05 1 580 54 54 PRO HA H 3.616 0.02 1 581 54 54 PRO HB2 H 1.017 0.02 1 582 54 54 PRO HB3 H 1.017 0.02 1 583 54 54 PRO HD2 H 1.983 0.02 2 584 54 54 PRO HD3 H 1.799 0.02 2 585 54 54 PRO HG2 H 0.444 0.02 2 586 54 54 PRO HG3 H 0.242 0.02 2 587 55 55 THR CA C 67.173 0.05 1 588 55 55 THR CB C 69.244 0.05 1 589 55 55 THR CG2 C 21.573 0.05 1 590 55 55 THR HA H 3.312 0.02 1 591 55 55 THR HB H 3.419 0.02 1 592 55 55 THR HG2 H 1.01 0.02 1 593 55 55 THR H H 8.52 0.02 1 594 55 55 THR N N 127.302 0.05 1 595 56 56 ALA CA C 53.579 0.05 1 596 56 56 ALA CB C 20.875 0.05 1 597 56 56 ALA HA H 4.124 0.02 1 598 56 56 ALA HB H 1.331 0.02 1 599 57 57 TYR CA C 57.293 0.05 1 600 57 57 TYR CB C 37.007 0.05 1 601 57 57 TYR C C 174.067 0.05 1 602 57 57 TYR HA H 4.759 0.02 1 603 57 57 TYR HB2 H 3.161 0.02 2 604 57 57 TYR HB3 H 3.34 0.02 2 605 57 57 TYR CD1 C 133.587 0 3 606 57 57 TYR CE1 C 118.446 0 3 607 57 57 TYR HD1 H 6.78 0.003 3 608 57 57 TYR HE1 H 6.93 0.008 3 609 58 58 MET CA C 52.759 0.05 1 610 58 58 MET CB C 31.817 0.05 1 611 58 58 MET CE C 16.978 0.05 1 612 58 58 MET C C 176.363 0.05 1 613 58 58 MET HA H 5.412 0.02 1 614 58 58 MET HB2 H 2.179 0.02 2 615 58 58 MET HB3 H 1.726 0.02 2 616 58 58 MET HE H 1.712 0.02 1 617 58 58 MET HG2 H 2.578 0.02 1 618 58 58 MET HG3 H 2.578 0.02 1 619 58 58 MET H H 7.611 0.02 1 620 58 58 MET N N 116.777 0.05 1 621 59 59 THR CA C 58.623 0.05 1 622 59 59 THR CB C 71.441 0.05 1 623 59 59 THR CG2 C 20.614 0.05 1 624 59 59 THR HA H 5.276 0.02 1 625 59 59 THR HB H 4.155 0.02 1 626 59 59 THR HG2 H 1.273 0.02 1 627 59 59 THR H H 9.358 0.02 1 628 59 59 THR N N 118.43 0.05 1 629 60 60 PRO CA C 64.41 0.05 1 630 60 60 PRO CB C 31.867 0.05 1 631 60 60 PRO CD C 51.648 0.05 1 632 60 60 PRO CG C 28.434 0.05 1 633 60 60 PRO C C 176.048 0.05 1 634 60 60 PRO HA H 3.548 0.02 1 635 60 60 PRO HB2 H 2.097 0.02 2 636 60 60 PRO HB3 H 1.673 0.02 2 637 60 60 PRO HD2 H 4.101 0.02 2 638 60 60 PRO HD3 H 3.799 0.02 2 639 60 60 PRO HG2 H 1.932 0.02 2 640 60 60 PRO HG3 H 2.093 0.02 2 641 61 61 TYR CA C 57.614 0.05 1 642 61 61 TYR CB C 39.521 0.05 1 643 61 61 TYR C C 174.551 0.05 1 644 61 61 TYR HA H 4.51 0.02 1 645 61 61 TYR HB2 H 2.515 0.02 2 646 61 61 TYR HB3 H 2.495 0.02 2 647 61 61 TYR H H 8.063 0.02 1 648 61 61 TYR N N 125.251 0.05 1 649 61 61 TYR CD1 C 132.893 0 3 650 61 61 TYR CE1 C 118.459 0 3 651 61 61 TYR HD1 H 6.961 0.003 3 652 61 61 TYR HE1 H 6.776 0.004 3 653 62 62 LYS CA C 55.135 0.05 1 654 62 62 LYS CB C 33.357 0.05 1 655 62 62 LYS CD C 28.69 0.05 1 656 62 62 LYS CE C 41.932 0.05 1 657 62 62 LYS CG C 24.393 0.05 1 658 62 62 LYS C C 176.047 0.05 1 659 62 62 LYS HA H 4.116 0.02 1 660 62 62 LYS HB2 H 1.494 0.02 2 661 62 62 LYS HB3 H 1.588 0.02 2 662 62 62 LYS HD2 H 1.566 0.02 2 663 62 62 LYS HD3 H 1.567 0.02 2 664 62 62 LYS HE2 H 2.884 0.02 1 665 62 62 LYS HE3 H 2.884 0.02 1 666 62 62 LYS HG2 H 1.156 0.02 2 667 62 62 LYS HG3 H 1.222 0.02 2 668 62 62 LYS H H 7.987 0.02 1 669 62 62 LYS N N 129.111 0.05 1 670 63 63 ASP CA C 54.54 0.05 1 671 63 63 ASP CB C 41.346 0.05 1 672 63 63 ASP HA H 4.38 0.02 1 673 63 63 ASP HB2 H 2.739 0.02 2 674 63 63 ASP HB3 H 2.526 0.02 2 675 63 63 ASP H H 7.865 0.02 1 676 63 63 ASP N N 122.316 0.05 1 677 64 64 THR CA C 61.817 0.05 1 678 64 64 THR CB C 69.411 0.05 1 679 64 64 THR CG2 C 21.565 0.05 1 680 64 64 THR HA H 4.268 0.02 1 681 64 64 THR HB H 4.287 0.02 1 682 64 64 THR HG2 H 1.159 0.02 1 683 65 65 ARG CA C 56.818 0.05 1 684 65 65 ARG CB C 30.459 0.05 1 685 65 65 ARG CD C 43.755 0.05 1 686 65 65 ARG HA H 4.317 0.02 1 687 65 65 ARG HB2 H 1.858 0.02 2 688 65 65 ARG HB3 H 1.81 0.02 2 689 65 65 ARG HD2 H 3.204 0.02 2 690 65 65 ARG HD3 H 3.196 0.02 2 691 65 65 ARG HG2 H 1.647 0.02 2 692 65 65 ARG HG3 H 1.625 0.02 2 693 66 66 ASN CA C 53.382 0.05 1 694 66 66 ASN CG C 177.04 0.05 1 695 66 66 ASN C C 176.661 0.05 1 696 66 66 ASN HA H 4.772 0.02 1 697 66 66 ASN HB2 H 2.862 0.02 2 698 66 66 ASN HB3 H 2.762 0.02 2 699 66 66 ASN ND2 N 112.928 0.05 1 700 66 66 ASN HD21 H 7.662 0.02 1 701 66 66 ASN HD22 H 6.911 0.02 1 702 66 66 ASN CB C 38.763 0.05 1 703 67 67 THR CA C 61.829 0.05 1 704 67 67 THR CB C 69.697 0.05 1 705 67 67 THR CG2 C 21.552 0.05 1 706 67 67 THR C C 174.219 0.05 1 707 67 67 THR HA H 4.338 0.02 1 708 67 67 THR HB H 4.196 0.02 1 709 67 67 THR HG2 H 1.17 0.02 1 710 67 67 THR H H 8.035 0.02 1 711 67 67 THR N N 114.707 0.05 1 712 68 68 VAL CA C 59.845 0.05 1 713 68 68 VAL CB C 32.467 0.05 1 714 68 68 VAL CG1 C 21.501 0.05 1 715 68 68 VAL HA H 4.44 0.02 1 716 68 68 VAL HB H 2.09 0.02 1 717 68 68 VAL HG1 H 0.967 0.02 2 718 68 68 VAL HG2 H 0.944 0.02 2 719 68 68 VAL H H 8.112 0.02 1 720 68 68 VAL N N 124.244 0.05 1 721 69 69 PRO CA C 63.525 0.05 1 722 69 69 PRO CB C 32.213 0.05 1 723 69 69 PRO CD C 51.201 0.05 1 724 69 69 PRO CG C 27.156 0.05 1 725 69 69 PRO C C 176.039 0.05 1 726 69 69 PRO HA H 4.446 0.02 1 727 69 69 PRO HB2 H 1.953 0.02 2 728 69 69 PRO HB3 H 2.276 0.02 2 729 69 69 PRO HD2 H 3.687 0.02 2 730 69 69 PRO HD3 H 3.884 0.02 2 731 69 69 PRO HG2 H 1.983 0.02 2 732 69 69 PRO HG3 H 2.053 0.02 2 733 70 70 VAL CA C 63.692 0.05 1 734 70 70 VAL CB C 33.112 0.05 1 735 70 70 VAL CG1 C 20.336 0.05 2 736 70 70 VAL CG2 C 20.297 0.05 2 737 70 70 VAL HA H 4.027 0.02 1 738 70 70 VAL HB H 2.083 0.02 1 739 70 70 VAL HG1 H 0.944 0.02 1 740 70 70 VAL HG2 H 0.921 0.02 1 741 70 70 VAL H H 7.719 0.02 1 742 70 70 VAL N N 124.388 0.05 1 stop_ save_