data_5850 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Kinetic and Structural Studies of the Low Moleuclar Weight Protein Tyrosine Phosphatase from Tritrichomonas foetus ; _BMRB_accession_number 5850 _BMRB_flat_file_name bmr5850.str _Entry_type original _Submission_date 2003-06-26 _Accession_date 2003-06-26 _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 Thomas C. L. . 2 Hallenga K. . . 3 Stauffacher C. V. . 4 'Van Etten' R. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 746 "13C chemical shifts" 439 "15N chemical shifts" 153 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-10-21 update author 'update citation' 2004-05-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the low-molecular-weight protein tyrosine phosphatase from Tritrichomonas foetus reveals a flexible phosphate binding loop ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16195543 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gustafson Christin L.T. . 2 Stauffacher Cynthia V. . 3 Hallenga Klaas . . 4 'Van Etten' Robert L. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 14 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2515 _Page_last 2525 _Year 2005 _Details . loop_ _Keyword 'low molecular weight protein tyrosine phosphatase' 'Tritrichomonas foetus' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title ; Kinetic and spectroscopic studies of Tritrichomonas foetus low-molecular weight phosphotyrosyl phosphatase. Hydrogen bond networks and electrostatic effects ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12501188 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Thomas C. L. . 2 McKinnon E. . . 3 Granger B. L. . 4 Harms E. . . 5 'Van Etten' R. L. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 41 _Journal_issue 52 _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 15601 _Page_last 15609 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_system_tyrosine _Saveframe_category molecular_system _Mol_system_name 'protein tyrosine phosphatase (E.C.3.1.3.48)' _Abbreviation_common 'protein tyrosine phosphatase (E.C.3.1.3.48)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'protein tyrosine phosphatase' $tyrosine stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_tyrosine _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'protein tyrosine phosphatase (E.C.3.1.3.48)' _Abbreviation_common 'protein tyrosine phosphatase' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 146 _Mol_residue_sequence ; AAEKKAVLFVCLGNICRSPA CEGICRDMVGDKLIIDSAAT SGFHVGQSPDTRSQKVCKSN GVDISKQRARQITKADFSKF DVIAALDQSILSDINSMKPS NCRAKVVLFNPPNGVDDPYY SSDGFPTMFASISKEMKPFL TEHGLI ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ALA 3 GLU 4 LYS 5 LYS 6 ALA 7 VAL 8 LEU 9 PHE 10 VAL 11 CYS 12 LEU 13 GLY 14 ASN 15 ILE 16 CYS 17 ARG 18 SER 19 PRO 20 ALA 21 CYS 22 GLU 23 GLY 24 ILE 25 CYS 26 ARG 27 ASP 28 MET 29 VAL 30 GLY 31 ASP 32 LYS 33 LEU 34 ILE 35 ILE 36 ASP 37 SER 38 ALA 39 ALA 40 THR 41 SER 42 GLY 43 PHE 44 HIS 45 VAL 46 GLY 47 GLN 48 SER 49 PRO 50 ASP 51 THR 52 ARG 53 SER 54 GLN 55 LYS 56 VAL 57 CYS 58 LYS 59 SER 60 ASN 61 GLY 62 VAL 63 ASP 64 ILE 65 SER 66 LYS 67 GLN 68 ARG 69 ALA 70 ARG 71 GLN 72 ILE 73 THR 74 LYS 75 ALA 76 ASP 77 PHE 78 SER 79 LYS 80 PHE 81 ASP 82 VAL 83 ILE 84 ALA 85 ALA 86 LEU 87 ASP 88 GLN 89 SER 90 ILE 91 LEU 92 SER 93 ASP 94 ILE 95 ASN 96 SER 97 MET 98 LYS 99 PRO 100 SER 101 ASN 102 CYS 103 ARG 104 ALA 105 LYS 106 VAL 107 VAL 108 LEU 109 PHE 110 ASN 111 PRO 112 PRO 113 ASN 114 GLY 115 VAL 116 ASP 117 ASP 118 PRO 119 TYR 120 TYR 121 SER 122 SER 123 ASP 124 GLY 125 PHE 126 PRO 127 THR 128 MET 129 PHE 130 ALA 131 SER 132 ILE 133 SER 134 LYS 135 GLU 136 MET 137 LYS 138 PRO 139 PHE 140 LEU 141 THR 142 GLU 143 HIS 144 GLY 145 LEU 146 ILE 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 1P8A "Solution Structure Of The Low Molecular Weight Protein Tyrosine Phosphatase From Tritrichomonas Foetus" 100.00 146 100.00 100.00 1.03e-101 GB AAB51113 "protein tyrosine phosphatase [Tritrichomonas foetus]" 100.00 147 99.32 100.00 3.24e-101 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $tyrosine 'Tritrichomonas foetus' 5724 Eukaryota . Tritrichomonas foetus 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 $tyrosine 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) PET23D 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $tyrosine . mM 1 2 '[U-15N; U-13C]' NaCl 130 mM . . . NaH2PO4 20 mM . . . DSS 1 mM . . . H20 90 % . . . D2O 10 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $tyrosine . mM 1 2 [U-15N] NaCl 130 mM . . . NaH2PO4 20 mM . . . DSS 1 mM . . . H20 90 % . . . D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1c loop_ _Task collection stop_ _Details Varian save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version NA loop_ _Task processing stop_ _Details 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer,and Bax' save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3 loop_ _Task 'data analysis' stop_ _Details 'Goddard and Kneller' save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Task 'structure solution' refinement stop_ _Details Brunger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_3D_15N-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.2 . n/a temperature 298 . K 'ionic strength' 130 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 methyl ppm 0.00 direct direct Cylindrical External Parallel 1 DSS N 15 methyl ppm 0.00 . indirect . . . 0.101329118 DSS C 13 methyl 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'protein tyrosine phosphatase' _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 ALA CA C 51.965 0.176 1 2 . 1 ALA CB C 19.492 0.189 1 3 . 1 ALA HA H 4.136 0.013 1 4 . 1 ALA HB H 1.583 0.017 1 5 . 2 ALA CA C 52.531 0.185 1 6 . 2 ALA CB C 19.339 0.235 1 7 . 2 ALA HA H 4.389 0.013 1 8 . 2 ALA HB H 1.436 0.012 1 9 . 2 ALA H H 8.621 0.011 1 10 . 2 ALA N N 123.457 0.051 1 11 . 3 GLU CA C 56.399 0.086 1 12 . 3 GLU CB C 30.430 0.157 1 13 . 3 GLU CG C 35.950 0.064 1 14 . 3 GLU HA H 4.326 0.010 1 15 . 3 GLU HB2 H 2.047 0.021 2 16 . 3 GLU HB3 H 1.958 0.021 2 17 . 3 GLU HG2 H 2.335 0.007 2 18 . 3 GLU H H 8.511 0.007 1 19 . 3 GLU N N 121.243 0.046 1 20 . 4 LYS CA C 56.604 0.087 1 21 . 4 LYS CB C 34.283 0.116 1 22 . 4 LYS CD C 29.709 0.053 1 23 . 4 LYS CE C 42.411 0.164 1 24 . 4 LYS CG C 25.534 0.103 1 25 . 4 LYS HA H 4.403 0.020 1 26 . 4 LYS HB2 H 1.912 0.009 2 27 . 4 LYS HB3 H 1.702 0.012 2 28 . 4 LYS HD2 H 1.575 0.022 2 29 . 4 LYS HE2 H 3.020 0.018 2 30 . 4 LYS HG2 H 1.523 0.015 2 31 . 4 LYS H H 8.360 0.007 1 32 . 4 LYS N N 123.586 0.075 1 33 . 5 LYS CA C 56.258 0.129 1 34 . 5 LYS CB C 34.084 0.184 1 35 . 5 LYS CG C 26.108 0.062 1 36 . 5 LYS HA H 4.537 0.013 1 37 . 5 LYS HE2 H 3.099 0.000 2 38 . 5 LYS HG2 H 1.666 0.016 2 39 . 5 LYS HG3 H 1.477 0.000 2 40 . 5 LYS H H 8.726 0.011 1 41 . 5 LYS N N 123.579 0.066 1 42 . 6 ALA CA C 50.773 0.092 1 43 . 6 ALA CB C 24.234 0.130 1 44 . 6 ALA HA H 5.918 0.016 1 45 . 6 ALA HB H 1.300 0.010 1 46 . 6 ALA H H 9.103 0.013 1 47 . 6 ALA N N 122.580 0.063 1 48 . 7 VAL CA C 58.125 0.126 1 49 . 7 VAL CB C 36.025 0.116 1 50 . 7 VAL CG1 C 20.182 0.252 2 51 . 7 VAL CG2 C 21.097 0.274 2 52 . 7 VAL HA H 5.409 0.012 1 53 . 7 VAL HB H 1.808 0.017 1 54 . 7 VAL HG1 H 1.006 0.014 2 55 . 7 VAL HG2 H 0.318 0.013 2 56 . 7 VAL H H 9.575 0.027 1 57 . 7 VAL N N 124.594 0.061 1 58 . 8 LEU CA C 51.241 0.108 1 59 . 8 LEU CB C 44.097 0.147 1 60 . 8 LEU CD1 C 24.954 0.082 1 61 . 8 LEU CD2 C 23.474 0.031 1 62 . 8 LEU CG C 25.880 0.041 1 63 . 8 LEU HA H 4.288 0.011 1 64 . 8 LEU HB2 H -1.002 0.233 2 65 . 8 LEU HB3 H 0.921 0.014 2 66 . 8 LEU HD1 H 0.055 0.014 2 67 . 8 LEU HD2 H 0.030 0.010 2 68 . 8 LEU HG H 0.640 0.020 2 69 . 8 LEU H H 7.870 0.011 1 70 . 8 LEU N N 127.908 0.083 1 71 . 9 PHE CA C 57.296 0.078 1 72 . 9 PHE CB C 41.381 0.283 1 73 . 9 PHE HA H 4.895 0.014 1 74 . 9 PHE HB2 H 2.659 0.025 2 75 . 9 PHE HB3 H 2.516 0.008 2 76 . 9 PHE HD2 H 7.246 0.016 3 77 . 9 PHE HE2 H 6.990 0.037 3 78 . 9 PHE H H 8.307 0.009 1 79 . 9 PHE N N 125.291 0.064 1 80 . 10 VAL CA C 60.259 0.101 1 81 . 10 VAL CB C 35.160 0.106 1 82 . 10 VAL CG1 C 22.752 0.349 2 83 . 10 VAL CG2 C 23.233 0.068 2 84 . 10 VAL HA H 5.484 0.011 1 85 . 10 VAL HB H 1.580 0.008 1 86 . 10 VAL HG1 H 0.810 0.011 2 87 . 10 VAL HG2 H 0.482 0.013 2 88 . 10 VAL H H 8.850 0.009 1 89 . 10 VAL N N 121.744 0.065 1 90 . 11 CYS CA C 57.154 0.351 1 91 . 11 CYS CB C 32.155 0.235 1 92 . 11 CYS HA H 5.435 0.016 1 93 . 11 CYS HB2 H 2.633 0.011 2 94 . 11 CYS HB3 H 2.742 0.010 2 95 . 11 CYS H H 8.441 0.017 1 96 . 11 CYS N N 123.747 0.039 1 97 . 12 LEU CA C 58.331 0.105 1 98 . 12 LEU CB C 42.032 0.223 1 99 . 12 LEU CD1 C 23.897 0.164 2 100 . 12 LEU CD2 C 25.778 0.064 2 101 . 12 LEU CG C 27.352 0.086 1 102 . 12 LEU HA H 4.856 0.026 1 103 . 12 LEU HB2 H 2.138 0.009 2 104 . 12 LEU HB3 H 1.738 0.027 2 105 . 12 LEU HD1 H 1.054 0.015 2 106 . 12 LEU HD2 H 1.071 0.010 2 107 . 12 LEU HG H 1.652 0.015 1 108 . 12 LEU H H 8.088 0.041 1 109 . 12 LEU N N 121.581 0.070 1 110 . 13 GLY CA C 45.920 0.139 1 111 . 13 GLY HA2 H 3.678 0.018 2 112 . 13 GLY HA3 H 4.680 0.005 2 113 . 13 GLY H H 8.359 0.016 1 114 . 13 GLY N N 102.292 0.095 1 115 . 14 ASN CA C 55.108 0.086 1 116 . 14 ASN CB C 40.825 0.122 1 117 . 14 ASN HA H 3.946 0.009 1 118 . 14 ASN HB2 H 2.311 0.007 2 119 . 14 ASN HB3 H 3.180 0.005 2 120 . 14 ASN HD21 H 7.661 0.000 2 121 . 14 ASN HD22 H 7.021 0.014 2 122 . 14 ASN H H 9.094 0.021 1 123 . 14 ASN N N 119.996 0.068 1 124 . 14 ASN ND2 N 113.993 0.005 1 125 . 15 ILE CA C 62.911 0.137 1 126 . 15 ILE CB C 41.648 0.095 1 127 . 15 ILE CD1 C 14.189 0.074 2 128 . 15 ILE CG1 C 26.762 0.093 2 129 . 15 ILE CG2 C 19.676 0.064 2 130 . 15 ILE HA H 4.639 0.007 1 131 . 15 ILE HB H 1.916 0.011 1 132 . 15 ILE HD1 H 0.283 0.013 1 133 . 15 ILE HG12 H 0.467 0.023 2 134 . 15 ILE HG13 H 1.530 0.006 2 135 . 15 ILE HG2 H 0.736 0.010 1 136 . 15 ILE H H 8.043 0.017 1 137 . 15 ILE N N 103.577 0.153 1 138 . 16 CYS CA C 57.274 0.233 1 139 . 16 CYS CB C 30.719 0.108 1 140 . 16 CYS HA H 5.447 0.010 1 141 . 16 CYS HB2 H 2.960 0.011 2 142 . 16 CYS HB3 H 3.529 0.016 2 143 . 16 CYS H H 8.282 0.038 1 144 . 16 CYS N N 122.720 0.090 1 145 . 17 ARG CD C 44.311 0.068 1 146 . 17 ARG HD2 H 2.725 0.017 2 147 . 17 ARG HD3 H 3.421 0.035 2 148 . 17 ARG HH22 H 7.664 0.016 2 149 . 17 ARG H H 8.270 0.003 1 150 . 17 ARG N N 115.833 0.023 1 151 . 18 SER H H 10.370 0.002 1 152 . 19 PRO CA C 65.870 0.193 1 153 . 19 PRO CB C 32.510 0.140 1 154 . 19 PRO CD C 50.660 0.166 1 155 . 19 PRO HA H 4.328 0.012 1 156 . 19 PRO HB2 H 1.312 0.016 2 157 . 19 PRO HB3 H 2.299 0.002 2 158 . 19 PRO HD2 H 3.180 0.042 2 159 . 19 PRO HD3 H 3.778 0.005 2 160 . 19 PRO HG2 H 2.302 0.000 2 161 . 20 ALA CA C 55.142 0.107 1 162 . 20 ALA CB C 17.323 0.114 1 163 . 20 ALA HA H 4.103 0.014 1 164 . 20 ALA HB H 1.304 0.009 1 165 . 20 ALA H H 6.470 0.008 1 166 . 20 ALA N N 117.378 0.046 1 167 . 21 CYS CA C 63.044 0.098 1 168 . 21 CYS CB C 25.738 0.167 1 169 . 21 CYS HA H 3.172 0.017 1 170 . 21 CYS HB2 H 0.209 0.024 2 171 . 21 CYS HB3 H 2.365 0.009 2 172 . 21 CYS H H 7.597 0.008 1 173 . 21 CYS N N 114.932 0.049 1 174 . 22 GLU CA C 59.179 0.138 1 175 . 22 GLU CB C 28.423 0.158 1 176 . 22 GLU CG C 33.870 0.090 1 177 . 22 GLU HA H 3.651 0.019 1 178 . 22 GLU HB2 H 1.493 0.005 2 179 . 22 GLU HB3 H 1.293 0.005 2 180 . 22 GLU HG2 H 2.147 0.033 2 181 . 22 GLU H H 7.855 0.010 1 182 . 22 GLU N N 118.842 0.072 1 183 . 23 GLY CA C 47.644 0.102 1 184 . 23 GLY HA2 H 3.353 0.013 2 185 . 23 GLY HA3 H 3.817 0.014 2 186 . 23 GLY H H 8.027 0.011 1 187 . 23 GLY N N 104.151 0.091 1 188 . 24 ILE CA C 65.706 0.076 1 189 . 24 ILE CB C 38.245 0.162 1 190 . 24 ILE CD1 C 14.056 0.096 2 191 . 24 ILE CG1 C 30.714 0.074 2 192 . 24 ILE CG2 C 17.005 0.083 2 193 . 24 ILE HA H 3.650 0.010 1 194 . 24 ILE HB H 1.472 0.012 1 195 . 24 ILE HD1 H 0.089 0.012 1 196 . 24 ILE HG12 H 0.830 0.016 2 197 . 24 ILE HG13 H 1.691 0.009 2 198 . 24 ILE HG2 H 0.807 0.039 1 199 . 24 ILE H H 8.687 0.015 1 200 . 24 ILE N N 123.614 0.049 1 201 . 25 CYS CA C 64.113 0.124 1 202 . 25 CYS CB C 27.935 0.128 1 203 . 25 CYS HA H 3.985 0.010 1 204 . 25 CYS HB2 H 3.120 0.011 2 205 . 25 CYS HB3 H 3.201 0.025 2 206 . 25 CYS H H 8.589 0.011 1 207 . 25 CYS N N 120.119 0.064 1 208 . 26 ARG CA C 59.930 0.217 1 209 . 26 ARG CB C 29.476 0.196 1 210 . 26 ARG CD C 43.165 0.092 1 211 . 26 ARG CG C 28.286 0.138 1 212 . 26 ARG HA H 3.940 0.015 1 213 . 26 ARG HB2 H 2.004 0.019 2 214 . 26 ARG HD2 H 3.260 0.016 2 215 . 26 ARG HD3 H 3.461 0.006 2 216 . 26 ARG HE H 7.235 0.011 2 217 . 26 ARG HG2 H 1.798 0.012 2 218 . 26 ARG HH12 H 6.804 0.017 2 219 . 26 ARG HH22 H 7.434 0.000 2 220 . 26 ARG H H 8.616 0.010 1 221 . 26 ARG N N 118.999 0.071 1 222 . 26 ARG NE N 118.363 0.000 1 223 . 27 ASP CA C 57.513 0.127 1 224 . 27 ASP CB C 42.453 0.139 1 225 . 27 ASP HA H 4.497 0.019 1 226 . 27 ASP HB2 H 2.818 0.025 2 227 . 27 ASP HB3 H 2.899 0.054 2 228 . 27 ASP H H 8.112 0.015 1 229 . 27 ASP N N 120.008 0.069 1 230 . 28 MET CA C 59.353 0.132 1 231 . 28 MET CB C 34.502 0.214 1 232 . 28 MET CE C 17.618 0.097 1 233 . 28 MET CG C 32.673 0.081 1 234 . 28 MET HA H 4.356 0.012 1 235 . 28 MET HB2 H 2.365 0.009 2 236 . 28 MET HB3 H 2.186 0.012 2 237 . 28 MET HE H 2.244 0.012 1 238 . 28 MET HG2 H 2.560 0.024 2 239 . 28 MET HG3 H 2.943 0.013 2 240 . 28 MET H H 7.807 0.015 1 241 . 28 MET N N 115.600 0.117 1 242 . 29 VAL CA C 60.886 0.129 1 243 . 29 VAL CB C 33.767 0.216 1 244 . 29 VAL CG1 C 21.703 0.066 2 245 . 29 VAL CG2 C 19.955 0.022 2 246 . 29 VAL HA H 4.747 0.010 1 247 . 29 VAL HB H 2.479 0.015 1 248 . 29 VAL HG1 H 0.993 0.013 2 249 . 29 VAL HG2 H 1.064 0.014 2 250 . 29 VAL H H 8.394 0.010 1 251 . 29 VAL N N 109.209 0.057 1 252 . 30 GLY CA C 47.367 0.153 1 253 . 30 GLY HA2 H 4.076 0.060 2 254 . 30 GLY HA3 H 4.009 0.034 2 255 . 30 GLY H H 8.663 0.010 1 256 . 30 GLY N N 114.927 0.058 1 257 . 31 ASP CA C 53.924 0.115 1 258 . 31 ASP CB C 40.753 0.121 1 259 . 31 ASP HA H 4.918 0.087 1 260 . 31 ASP HB2 H 2.814 0.019 2 261 . 31 ASP H H 8.553 0.017 1 262 . 31 ASP N N 122.887 0.054 1 263 . 32 LYS CA C 58.830 0.083 1 264 . 32 LYS CB C 33.882 0.110 1 265 . 32 LYS CD C 29.188 0.051 1 266 . 32 LYS CE C 42.227 0.000 1 267 . 32 LYS CG C 25.610 0.082 1 268 . 32 LYS HA H 4.156 0.017 1 269 . 32 LYS HB2 H 1.946 0.007 2 270 . 32 LYS HD2 H 1.833 0.012 2 271 . 32 LYS HE2 H 3.156 0.012 2 272 . 32 LYS HG2 H 1.752 0.010 2 273 . 32 LYS HG3 H 1.613 0.018 2 274 . 32 LYS H H 7.754 0.010 1 275 . 32 LYS N N 117.442 0.041 1 276 . 33 LEU CA C 52.671 0.018 1 277 . 33 LEU CB C 46.624 0.075 1 278 . 33 LEU CD2 C 25.359 0.070 2 279 . 33 LEU CG C 26.461 0.046 1 280 . 33 LEU HA H 4.979 0.015 1 281 . 33 LEU HB2 H 1.334 0.013 2 282 . 33 LEU HB3 H 1.535 0.011 2 283 . 33 LEU HD2 H 1.021 0.011 2 284 . 33 LEU HG H 0.888 0.014 1 285 . 33 LEU H H 6.941 0.014 1 286 . 33 LEU N N 113.221 0.066 1 287 . 34 ILE CA C 62.078 0.144 1 288 . 34 ILE CB C 37.959 0.109 1 289 . 34 ILE CD1 C 17.083 0.162 1 290 . 34 ILE CG1 C 27.807 0.131 2 291 . 34 ILE CG2 C 13.211 0.124 2 292 . 34 ILE HA H 4.293 0.009 1 293 . 34 ILE HB H 1.772 0.013 1 294 . 34 ILE HD1 H 0.918 0.013 1 295 . 34 ILE HG12 H 1.544 0.013 2 296 . 34 ILE HG13 H 1.179 0.016 2 297 . 34 ILE HG2 H 0.866 0.016 1 298 . 34 ILE H H 8.802 0.014 1 299 . 34 ILE N N 123.288 0.057 1 300 . 35 ILE CA C 60.127 0.080 1 301 . 35 ILE CB C 41.992 0.089 1 302 . 35 ILE CD1 C 15.858 0.070 1 303 . 35 ILE CG1 C 27.599 0.223 2 304 . 35 ILE CG2 C 20.055 0.048 2 305 . 35 ILE HA H 5.218 0.014 1 306 . 35 ILE HB H 1.647 0.010 1 307 . 35 ILE HD1 H 0.967 0.010 1 308 . 35 ILE HG12 H 1.105 0.264 2 309 . 35 ILE HG13 H 1.636 0.014 2 310 . 35 ILE HG2 H 1.287 0.008 1 311 . 35 ILE H H 8.614 0.007 1 312 . 35 ILE N N 127.821 0.047 1 313 . 36 ASP CA C 52.005 0.129 1 314 . 36 ASP CB C 45.878 0.095 1 315 . 36 ASP HA H 5.103 0.018 1 316 . 36 ASP HB2 H 2.590 0.014 2 317 . 36 ASP HB3 H 2.771 0.011 2 318 . 36 ASP H H 8.696 0.012 1 319 . 36 ASP N N 125.991 0.050 1 320 . 37 SER CA C 57.804 0.103 1 321 . 37 SER CB C 65.578 0.072 1 322 . 37 SER HA H 5.546 0.016 1 323 . 37 SER HB2 H 3.594 0.042 2 324 . 37 SER HB3 H 3.914 0.031 2 325 . 37 SER H H 8.747 0.008 1 326 . 37 SER N N 114.879 0.065 1 327 . 38 ALA CA C 51.182 0.111 1 328 . 38 ALA CB C 22.677 0.250 1 329 . 38 ALA HA H 4.736 0.017 1 330 . 38 ALA HB H 1.029 0.011 1 331 . 38 ALA H H 8.505 0.013 1 332 . 38 ALA N N 118.708 0.102 1 333 . 39 ALA CA C 49.122 0.122 1 334 . 39 ALA CB C 22.967 0.141 1 335 . 39 ALA HA H 5.529 0.018 1 336 . 39 ALA HB H 1.525 0.010 1 337 . 39 ALA H H 9.011 0.014 1 338 . 39 ALA N N 119.693 0.063 1 339 . 40 THR CA C 63.796 0.184 1 340 . 40 THR CB C 67.666 0.188 1 341 . 40 THR CG2 C 24.225 0.033 2 342 . 40 THR HA H 4.428 0.019 1 343 . 40 THR HB H 4.340 0.007 1 344 . 40 THR HG2 H 1.191 0.008 1 345 . 40 THR H H 8.516 0.007 1 346 . 40 THR N N 108.727 0.060 1 347 . 41 SER CA C 57.375 0.094 1 348 . 41 SER CB C 65.091 0.088 1 349 . 41 SER HA H 4.747 0.013 1 350 . 41 SER HB2 H 3.875 0.016 2 351 . 41 SER HB3 H 3.989 0.014 2 352 . 41 SER H H 8.426 0.013 1 353 . 41 SER N N 118.229 0.096 1 354 . 42 GLY CA C 45.195 0.169 1 355 . 42 GLY HA2 H 3.621 0.011 2 356 . 42 GLY HA3 H 4.248 0.012 2 357 . 42 GLY H H 8.730 0.008 1 358 . 42 GLY N N 111.064 0.062 1 359 . 43 PHE CA C 60.270 0.113 1 360 . 43 PHE CB C 39.414 0.166 1 361 . 43 PHE CE2 C 131.461 0.035 2 362 . 43 PHE HA H 4.309 0.019 1 363 . 43 PHE HB2 H 2.852 0.014 2 364 . 43 PHE HD2 H 7.409 0.003 3 365 . 43 PHE HE2 H 7.032 0.020 3 366 . 43 PHE H H 7.768 0.035 1 367 . 43 PHE N N 118.460 0.078 1 368 . 44 HIS CA C 53.812 0.105 1 369 . 44 HIS CB C 28.968 0.136 1 370 . 44 HIS CD2 C 120.924 0.154 2 371 . 44 HIS CE1 C 137.324 0.216 2 372 . 44 HIS HA H 4.835 0.011 1 373 . 44 HIS HB2 H 2.881 0.008 2 374 . 44 HIS HB3 H 3.423 0.014 2 375 . 44 HIS HD2 H 7.167 0.014 2 376 . 44 HIS HE1 H 8.656 0.020 2 377 . 44 HIS H H 8.810 0.008 1 378 . 44 HIS N N 113.273 0.051 1 379 . 44 HIS NE2 N 177.474 0.000 2 380 . 45 VAL CA C 65.783 0.080 1 381 . 45 VAL CB C 31.818 0.167 1 382 . 45 VAL CG1 C 21.386 0.049 2 383 . 45 VAL CG2 C 23.113 0.500 2 384 . 45 VAL HA H 3.223 0.012 1 385 . 45 VAL HB H 2.044 0.009 1 386 . 45 VAL HG1 H 1.101 0.008 2 387 . 45 VAL HG2 H 1.112 0.010 2 388 . 45 VAL H H 6.820 0.009 1 389 . 45 VAL N N 117.662 0.063 1 390 . 46 GLY CA C 44.922 0.116 1 391 . 46 GLY HA2 H 3.728 0.015 2 392 . 46 GLY HA3 H 4.524 0.010 2 393 . 46 GLY H H 9.115 0.017 1 394 . 46 GLY N N 114.248 0.081 1 395 . 47 GLN CA C 56.184 0.227 1 396 . 47 GLN CB C 29.665 0.207 1 397 . 47 GLN CG C 34.462 0.074 1 398 . 47 GLN HA H 4.528 0.013 1 399 . 47 GLN HE21 H 7.318 0.008 2 400 . 47 GLN HE22 H 7.831 0.006 2 401 . 47 GLN HG2 H 2.631 0.060 2 402 . 47 GLN HG3 H 2.421 0.067 2 403 . 47 GLN H H 8.024 0.009 1 404 . 47 GLN N N 119.116 0.057 1 405 . 47 GLN NE2 N 112.583 0.302 2 406 . 48 SER CA C 57.686 0.045 1 407 . 48 SER CB C 62.026 0.107 1 408 . 48 SER HA H 5.127 0.014 1 409 . 48 SER HB2 H 3.834 0.030 2 410 . 48 SER HB3 H 3.996 0.042 2 411 . 48 SER H H 8.718 0.012 1 412 . 48 SER N N 119.292 0.078 1 413 . 49 PRO CA C 63.707 0.180 1 414 . 49 PRO CB C 32.107 0.084 1 415 . 49 PRO CD C 50.578 0.082 1 416 . 49 PRO CG C 27.367 0.145 1 417 . 49 PRO HA H 4.468 0.012 1 418 . 49 PRO HB2 H 2.035 0.007 2 419 . 49 PRO HB3 H 2.344 0.026 2 420 . 49 PRO HD2 H 3.834 0.000 2 421 . 49 PRO HD3 H 3.799 0.008 2 422 . 49 PRO HG2 H 2.130 0.054 2 423 . 49 PRO HG3 H 0.735 0.007 2 424 . 50 ASP CA C 54.678 0.129 1 425 . 50 ASP CB C 45.178 0.115 1 426 . 50 ASP HA H 4.509 0.014 1 427 . 50 ASP HB2 H 2.670 0.013 2 428 . 50 ASP H H 8.995 0.013 1 429 . 50 ASP N N 123.779 0.052 1 430 . 51 THR CA C 66.346 0.127 1 431 . 51 THR CB C 68.693 0.192 2 432 . 51 THR CG2 C 21.940 0.115 2 433 . 51 THR HA H 3.761 0.088 1 434 . 51 THR HB H 4.180 0.027 1 435 . 51 THR HG2 H 1.306 0.012 1 436 . 51 THR H H 9.155 0.008 1 437 . 51 THR N N 123.216 0.051 1 438 . 52 ARG CA C 59.111 0.075 1 439 . 52 ARG CB C 27.075 0.148 1 440 . 52 ARG CD C 43.260 0.087 1 441 . 52 ARG CG C 26.344 0.099 1 442 . 52 ARG HA H 3.751 0.016 1 443 . 52 ARG HB2 H 0.240 0.014 2 444 . 52 ARG HB3 H 0.657 0.011 2 445 . 52 ARG HD2 H 2.836 0.013 2 446 . 52 ARG HD3 H 3.138 0.010 2 447 . 52 ARG HE H 7.197 0.003 2 448 . 52 ARG HG2 H 1.466 0.019 2 449 . 52 ARG HG3 H 1.859 0.000 2 450 . 52 ARG HH12 H 6.723 0.000 2 451 . 52 ARG H H 9.193 0.009 1 452 . 52 ARG N N 122.227 0.088 1 453 . 52 ARG NE N 83.372 0.000 1 454 . 53 SER CA C 61.328 0.100 1 455 . 53 SER CB C 64.137 0.072 1 456 . 53 SER HA H 4.454 0.018 1 457 . 53 SER HB2 H 4.253 0.013 2 458 . 53 SER H H 7.333 0.010 1 459 . 53 SER N N 116.423 0.091 1 460 . 54 GLN CA C 60.847 0.116 1 461 . 54 GLN CB C 28.335 0.249 1 462 . 54 GLN CG C 35.162 0.042 1 463 . 54 GLN HA H 3.786 0.023 1 464 . 54 GLN HB2 H 2.042 0.012 2 465 . 54 GLN HB3 H 2.338 0.009 2 466 . 54 GLN HE21 H 7.339 0.031 2 467 . 54 GLN HE22 H 7.819 0.008 2 468 . 54 GLN HG2 H 1.767 0.003 2 469 . 54 GLN HG3 H 2.370 0.017 2 470 . 54 GLN H H 8.684 0.013 1 471 . 54 GLN N N 118.892 0.072 1 472 . 54 GLN NE2 N 112.913 0.002 1 473 . 55 LYS CA C 60.014 0.106 1 474 . 55 LYS CB C 32.692 0.114 1 475 . 55 LYS CD C 29.189 0.070 1 476 . 55 LYS CE C 42.093 0.069 1 477 . 55 LYS CG C 25.167 0.068 1 478 . 55 LYS HA H 4.065 0.011 1 479 . 55 LYS HB2 H 1.814 0.005 2 480 . 55 LYS HB3 H 1.869 0.018 2 481 . 55 LYS HD2 H 1.647 0.018 2 482 . 55 LYS HE2 H 2.936 0.009 2 483 . 55 LYS HG2 H 1.379 0.010 2 484 . 55 LYS HG3 H 1.502 0.060 2 485 . 55 LYS H H 8.386 0.015 1 486 . 55 LYS N N 118.875 0.093 1 487 . 56 VAL CA C 64.810 0.063 1 488 . 56 VAL CB C 31.068 0.120 1 489 . 56 VAL CG1 C 20.922 0.320 2 490 . 56 VAL CG2 C 22.385 0.042 2 491 . 56 VAL HA H 4.076 0.008 1 492 . 56 VAL HB H 2.209 0.016 1 493 . 56 VAL HG1 H 1.398 0.014 2 494 . 56 VAL HG2 H 1.037 0.013 2 495 . 56 VAL H H 7.515 0.022 1 496 . 56 VAL N N 117.931 0.083 1 497 . 57 CYS CA C 65.305 0.102 1 498 . 57 CYS CB C 26.041 0.117 1 499 . 57 CYS HA H 4.238 0.010 1 500 . 57 CYS HB2 H 3.146 0.017 2 501 . 57 CYS HB3 H 3.237 0.032 2 502 . 57 CYS H H 7.791 0.009 1 503 . 57 CYS N N 120.638 0.083 1 504 . 58 LYS CA C 59.567 0.136 1 505 . 58 LYS CB C 32.184 0.110 1 506 . 58 LYS CD C 28.830 0.037 1 507 . 58 LYS CE C 42.323 0.000 1 508 . 58 LYS CG C 24.802 0.093 1 509 . 58 LYS HA H 3.902 0.015 1 510 . 58 LYS HB2 H 2.015 0.013 2 511 . 58 LYS HD2 H 1.687 0.000 2 512 . 58 LYS HE2 H 3.104 0.087 2 513 . 58 LYS HG2 H 1.444 0.016 2 514 . 58 LYS HG3 H 1.497 0.015 2 515 . 58 LYS H H 8.789 0.007 1 516 . 58 LYS N N 124.069 0.069 1 517 . 59 SER CA C 61.483 0.151 1 518 . 59 SER CB C 63.108 0.173 1 519 . 59 SER HA H 4.254 0.013 1 520 . 59 SER HB2 H 3.916 0.033 2 521 . 59 SER H H 8.283 0.011 1 522 . 59 SER N N 116.454 0.065 1 523 . 60 ASN CA C 53.642 0.088 1 524 . 60 ASN CB C 42.558 0.086 1 525 . 60 ASN HA H 4.738 0.015 1 526 . 60 ASN HB2 H 1.927 0.007 2 527 . 60 ASN HB3 H 2.893 0.010 2 528 . 60 ASN HD21 H 6.631 0.004 2 529 . 60 ASN HD22 H 6.983 0.013 2 530 . 60 ASN H H 7.275 0.010 1 531 . 60 ASN N N 117.869 0.061 1 532 . 60 ASN ND2 N 117.090 0.090 1 533 . 61 GLY CA C 46.222 0.116 1 534 . 61 GLY HA2 H 3.862 0.017 2 535 . 61 GLY HA3 H 4.233 0.011 2 536 . 61 GLY H H 7.823 0.010 1 537 . 61 GLY N N 106.615 0.070 1 538 . 62 VAL CA C 61.661 0.085 1 539 . 62 VAL CB C 33.931 0.135 1 540 . 62 VAL CG1 C 21.097 0.038 2 541 . 62 VAL CG2 C 20.768 0.081 2 542 . 62 VAL HA H 4.145 0.018 1 543 . 62 VAL HB H 1.891 0.016 1 544 . 62 VAL HG1 H 0.951 0.009 2 545 . 62 VAL HG2 H 0.769 0.012 2 546 . 62 VAL H H 8.194 0.010 1 547 . 62 VAL N N 123.149 0.049 1 548 . 63 ASP CA C 52.455 0.215 1 549 . 63 ASP CB C 41.763 0.108 1 550 . 63 ASP HA H 4.983 0.025 1 551 . 63 ASP HB2 H 2.483 0.008 2 552 . 63 ASP HB3 H 3.047 0.007 2 553 . 63 ASP H H 8.921 0.007 1 554 . 63 ASP N N 126.789 0.045 1 555 . 64 ILE CA C 61.103 0.095 1 556 . 64 ILE CB C 38.104 0.119 1 557 . 64 ILE CD1 C 14.551 0.082 1 558 . 64 ILE CG2 C 18.325 0.039 1 559 . 64 ILE HA H 4.731 0.009 1 560 . 64 ILE HB H 2.163 0.016 1 561 . 64 ILE HD1 H 0.649 0.012 1 562 . 64 ILE HG12 H 1.233 0.011 2 563 . 64 ILE HG13 H 1.019 0.020 2 564 . 64 ILE HG2 H 0.817 0.009 1 565 . 64 ILE H H 8.706 0.009 1 566 . 64 ILE N N 120.590 0.070 1 567 . 65 SER CA C 61.622 0.583 1 568 . 65 SER CB C 63.650 0.166 1 569 . 65 SER HA H 4.556 0.035 1 570 . 65 SER HB2 H 3.971 0.030 2 571 . 65 SER H H 8.431 0.019 1 572 . 65 SER N N 116.733 0.100 1 573 . 66 LYS CA C 56.542 0.089 1 574 . 66 LYS CB C 31.977 0.138 1 575 . 66 LYS CD C 28.844 0.101 1 576 . 66 LYS CG C 25.237 0.037 1 577 . 66 LYS HA H 4.419 0.025 1 578 . 66 LYS HB2 H 2.008 0.012 2 579 . 66 LYS HB3 H 1.710 0.003 2 580 . 66 LYS HD2 H 1.689 0.016 2 581 . 66 LYS HG2 H 1.476 0.000 2 582 . 66 LYS HG3 H 1.456 0.021 2 583 . 66 LYS H H 8.484 0.013 1 584 . 66 LYS N N 120.675 0.163 1 585 . 67 GLN CA C 56.516 0.095 1 586 . 67 GLN CB C 29.511 0.302 1 587 . 67 GLN CG C 35.054 0.060 1 588 . 67 GLN HA H 4.256 0.018 1 589 . 67 GLN HB2 H 2.118 0.033 2 590 . 67 GLN HE21 H 6.436 0.018 2 591 . 67 GLN HE22 H 7.434 0.007 2 592 . 67 GLN HG2 H 2.426 0.018 2 593 . 67 GLN HG3 H 2.202 0.029 2 594 . 67 GLN H H 7.278 0.008 1 595 . 67 GLN N N 120.250 0.058 1 596 . 67 GLN NE2 N 106.667 0.073 2 597 . 68 ARG CA C 53.781 0.114 1 598 . 68 ARG CB C 34.430 0.110 1 599 . 68 ARG CG C 26.890 0.000 1 600 . 68 ARG HA H 4.729 0.023 1 601 . 68 ARG HB2 H 1.395 0.002 2 602 . 68 ARG HB3 H 1.749 0.009 2 603 . 68 ARG HD2 H 3.183 0.000 2 604 . 68 ARG HE H 7.191 0.000 2 605 . 68 ARG H H 8.530 0.011 1 606 . 68 ARG N N 119.811 0.092 1 607 . 68 ARG NE N 120.250 0.000 1 608 . 69 ALA CA C 51.720 0.135 1 609 . 69 ALA CB C 19.917 0.156 1 610 . 69 ALA HA H 5.071 0.015 1 611 . 69 ALA HB H 1.429 0.010 1 612 . 69 ALA H H 8.650 0.011 1 613 . 69 ALA N N 124.881 0.048 1 614 . 70 ARG CA C 54.402 0.152 1 615 . 70 ARG CB C 33.847 0.099 1 616 . 70 ARG CD C 43.909 0.266 1 617 . 70 ARG CG C 25.781 0.036 1 618 . 70 ARG HA H 4.957 0.012 1 619 . 70 ARG HB2 H 1.931 0.009 2 620 . 70 ARG HD2 H 3.360 0.007 2 621 . 70 ARG HD3 H 3.168 0.012 2 622 . 70 ARG HE H 7.398 0.008 2 623 . 70 ARG HG2 H 1.345 0.023 2 624 . 70 ARG HG3 H 2.022 0.020 2 625 . 70 ARG HH12 H 7.007 0.010 2 626 . 70 ARG HH22 H 7.200 0.011 2 627 . 70 ARG H H 9.104 0.018 1 628 . 70 ARG N N 121.749 0.170 1 629 . 70 ARG NE N 119.733 0.000 1 630 . 71 GLN CA C 54.715 0.131 1 631 . 71 GLN CB C 30.871 0.166 1 632 . 71 GLN CG C 33.904 0.057 1 633 . 71 GLN HA H 4.933 0.017 1 634 . 71 GLN HB2 H 1.682 0.012 2 635 . 71 GLN HB3 H 2.065 0.010 2 636 . 71 GLN HE21 H 7.163 0.016 2 637 . 71 GLN HE22 H 6.850 0.008 2 638 . 71 GLN HG2 H 2.164 0.006 2 639 . 71 GLN HG3 H 2.935 0.009 2 640 . 71 GLN H H 9.005 0.027 1 641 . 71 GLN N N 122.796 0.078 1 642 . 71 GLN NE2 N 110.335 0.089 1 643 . 72 ILE CA C 61.922 0.124 1 644 . 72 ILE CB C 39.480 0.134 1 645 . 72 ILE CD1 C 14.800 0.071 1 646 . 72 ILE CG1 C 28.863 0.106 2 647 . 72 ILE CG2 C 16.526 0.188 2 648 . 72 ILE HA H 4.151 0.012 1 649 . 72 ILE HB H 1.366 0.012 1 650 . 72 ILE HD1 H 0.564 0.016 1 651 . 72 ILE HG12 H 1.345 0.011 2 652 . 72 ILE HG13 H 1.628 0.010 2 653 . 72 ILE HG2 H 0.911 0.009 1 654 . 72 ILE H H 9.124 0.009 1 655 . 72 ILE N N 127.588 0.089 1 656 . 73 THR CA C 59.634 0.068 1 657 . 73 THR CB C 73.063 0.110 1 658 . 73 THR CG2 C 21.626 0.038 2 659 . 73 THR HA H 4.891 0.012 1 660 . 73 THR HB H 4.544 0.009 1 661 . 73 THR HG2 H 1.272 0.009 1 662 . 73 THR H H 9.338 0.008 1 663 . 73 THR N N 118.386 0.065 1 664 . 74 LYS CA C 59.875 0.122 1 665 . 74 LYS CB C 32.409 0.154 1 666 . 74 LYS CD C 29.306 0.064 1 667 . 74 LYS CE C 42.344 0.195 1 668 . 74 LYS CG C 25.729 0.134 1 669 . 74 LYS HA H 4.333 0.013 1 670 . 74 LYS HB2 H 2.005 0.036 2 671 . 74 LYS HD2 H 1.778 0.028 2 672 . 74 LYS HE2 H 3.061 0.009 2 673 . 74 LYS HG2 H 1.555 0.000 2 674 . 74 LYS HG3 H 1.684 0.015 2 675 . 74 LYS H H 8.784 0.011 1 676 . 74 LYS N N 120.568 0.053 1 677 . 75 ALA CA C 54.674 0.137 1 678 . 75 ALA CB C 18.482 0.138 1 679 . 75 ALA HA H 4.269 0.014 1 680 . 75 ALA HB H 1.476 0.010 1 681 . 75 ALA H H 8.334 0.008 1 682 . 75 ALA N N 121.610 0.057 1 683 . 76 ASP CA C 59.199 0.108 1 684 . 76 ASP CB C 40.461 0.098 1 685 . 76 ASP HA H 4.657 0.015 1 686 . 76 ASP HB2 H 2.180 0.012 2 687 . 76 ASP HB3 H 2.745 0.008 2 688 . 76 ASP H H 8.014 0.008 1 689 . 76 ASP N N 118.934 0.089 1 690 . 77 PHE CA C 60.980 0.071 1 691 . 77 PHE CB C 37.733 0.126 1 692 . 77 PHE CD2 C 132.862 0.165 2 693 . 77 PHE CE2 C 131.126 0.162 2 694 . 77 PHE HA H 4.225 0.009 1 695 . 77 PHE HB2 H 3.114 0.013 2 696 . 77 PHE HB3 H 3.705 0.007 2 697 . 77 PHE HD2 H 7.658 0.018 3 698 . 77 PHE HE2 H 7.107 0.015 3 699 . 77 PHE H H 7.555 0.011 1 700 . 77 PHE N N 114.335 0.066 1 701 . 78 SER CA C 59.037 0.140 1 702 . 78 SER CB C 64.726 0.105 1 703 . 78 SER HA H 5.004 0.016 1 704 . 78 SER HB2 H 4.072 0.016 2 705 . 78 SER H H 7.807 0.014 1 706 . 78 SER N N 111.181 0.050 1 707 . 79 LYS CA C 57.234 0.186 1 708 . 79 LYS CB C 35.216 0.083 1 709 . 79 LYS CD C 29.175 0.051 1 710 . 79 LYS CE C 41.885 0.026 1 711 . 79 LYS CG C 24.687 0.138 1 712 . 79 LYS HA H 4.176 0.011 1 713 . 79 LYS HB2 H 1.551 0.012 2 714 . 79 LYS HB3 H 1.480 0.017 2 715 . 79 LYS HD2 H 1.493 0.014 2 716 . 79 LYS HE2 H 2.749 0.007 2 717 . 79 LYS HG2 H 1.282 0.013 2 718 . 79 LYS HG3 H 0.895 0.010 2 719 . 79 LYS H H 7.415 0.008 1 720 . 79 LYS N N 121.094 0.049 1 721 . 80 PHE CA C 57.465 0.127 1 722 . 80 PHE CB C 41.322 0.133 1 723 . 80 PHE CD2 C 133.667 0.067 2 724 . 80 PHE HA H 4.357 0.012 1 725 . 80 PHE HB2 H 2.353 0.011 2 726 . 80 PHE HB3 H 2.720 0.013 2 727 . 80 PHE HD2 H 7.241 0.015 3 728 . 80 PHE HE2 H 7.425 0.023 3 729 . 80 PHE H H 6.974 0.015 1 730 . 80 PHE N N 113.963 0.067 1 731 . 81 ASP CA C 57.492 0.166 1 732 . 81 ASP CB C 42.830 0.108 1 733 . 81 ASP HA H 4.612 0.014 1 734 . 81 ASP HB2 H 2.762 0.019 2 735 . 81 ASP HB3 H 2.915 0.055 2 736 . 81 ASP H H 8.538 0.010 1 737 . 81 ASP N N 117.233 0.049 1 738 . 82 VAL CA C 60.909 0.186 1 739 . 82 VAL CB C 36.656 0.114 1 740 . 82 VAL CG1 C 22.553 0.273 2 741 . 82 VAL CG2 C 22.028 0.018 2 742 . 82 VAL HA H 4.867 0.010 1 743 . 82 VAL HB H 1.765 0.010 1 744 . 82 VAL HG1 H 0.938 0.015 2 745 . 82 VAL HG2 H 0.691 0.011 2 746 . 82 VAL H H 7.860 0.016 1 747 . 82 VAL N N 118.630 0.095 1 748 . 83 ILE CA C 60.603 0.148 1 749 . 83 ILE CB C 39.672 0.175 1 750 . 83 ILE CD1 C 13.421 0.195 1 751 . 83 ILE CG1 C 27.401 0.058 1 752 . 83 ILE CG2 C 17.567 0.082 1 753 . 83 ILE HA H 4.503 0.010 1 754 . 83 ILE HB H 1.477 0.015 1 755 . 83 ILE HD1 H 0.072 0.014 1 756 . 83 ILE HG12 H 0.560 0.024 2 757 . 83 ILE HG13 H 1.297 0.006 2 758 . 83 ILE HG2 H 0.526 0.013 1 759 . 83 ILE H H 9.083 0.010 1 760 . 83 ILE N N 127.884 0.042 1 761 . 84 ALA CA C 48.969 0.147 1 762 . 84 ALA CB C 21.983 0.216 1 763 . 84 ALA HA H 5.024 0.021 1 764 . 84 ALA HB H 0.978 0.027 1 765 . 84 ALA H H 9.216 0.015 1 766 . 84 ALA N N 130.113 0.059 1 767 . 85 ALA CA C 50.989 0.110 1 768 . 85 ALA CB C 21.640 0.139 1 769 . 85 ALA HA H 4.550 0.017 1 770 . 85 ALA HB H 1.433 0.010 1 771 . 85 ALA H H 9.283 0.014 1 772 . 85 ALA N N 125.546 0.049 1 773 . 86 LEU CA C 54.075 0.101 1 774 . 86 LEU CB C 41.103 0.152 1 775 . 86 LEU CD1 C 21.432 0.069 2 776 . 86 LEU CD2 C 25.117 0.065 2 777 . 86 LEU CG C 29.192 0.157 1 778 . 86 LEU HA H 4.435 0.013 1 779 . 86 LEU HB2 H 1.961 0.006 2 780 . 86 LEU HB3 H 1.863 0.021 2 781 . 86 LEU HD1 H 0.710 0.014 2 782 . 86 LEU HD2 H 0.684 0.012 2 783 . 86 LEU HG H 1.681 0.013 1 784 . 86 LEU H H 7.522 0.016 1 785 . 86 LEU N N 120.340 0.065 1 786 . 87 ASP CA C 55.261 0.123 1 787 . 87 ASP CB C 41.520 0.242 1 788 . 87 ASP HA H 4.417 0.018 1 789 . 87 ASP HB2 H 3.382 0.006 2 790 . 87 ASP H H 7.422 0.013 1 791 . 87 ASP N N 110.700 0.061 1 792 . 88 GLN CA C 59.980 0.109 1 793 . 88 GLN CB C 28.969 0.122 1 794 . 88 GLN CG C 34.430 0.074 1 795 . 88 GLN HA H 3.993 0.010 1 796 . 88 GLN HB2 H 2.138 0.010 2 797 . 88 GLN HB3 H 2.300 0.015 2 798 . 88 GLN HE21 H 7.540 0.030 2 799 . 88 GLN HE22 H 6.835 0.009 2 800 . 88 GLN HG2 H 2.425 0.012 2 801 . 88 GLN HG3 H 2.664 0.007 2 802 . 88 GLN H H 9.129 0.007 1 803 . 88 GLN N N 116.084 0.049 1 804 . 88 GLN NE2 N 111.440 0.049 1 805 . 89 SER CA C 60.253 2.165 1 806 . 89 SER CB C 62.672 0.135 1 807 . 89 SER HA H 4.197 0.116 1 808 . 89 SER HB2 H 4.104 0.002 2 809 . 89 SER H H 8.657 0.010 1 810 . 89 SER N N 120.591 0.069 1 811 . 90 ILE CA C 63.379 0.098 1 812 . 90 ILE CB C 38.327 0.135 1 813 . 90 ILE CD1 C 14.745 0.098 1 814 . 90 ILE CG1 C 28.701 0.084 1 815 . 90 ILE CG2 C 18.578 0.076 1 816 . 90 ILE HA H 4.100 0.012 1 817 . 90 ILE HB H 1.800 0.012 1 818 . 90 ILE HD1 H 1.097 0.023 1 819 . 90 ILE HG12 H 1.343 0.019 2 820 . 90 ILE HG13 H 1.769 0.022 2 821 . 90 ILE HG2 H 1.006 0.012 1 822 . 90 ILE H H 8.537 0.010 1 823 . 90 ILE N N 124.566 0.065 1 824 . 91 LEU CA C 58.933 0.078 1 825 . 91 LEU CB C 42.470 0.098 1 826 . 91 LEU CD1 C 26.532 0.060 2 827 . 91 LEU CD2 C 24.691 0.076 2 828 . 91 LEU CG C 26.613 0.096 1 829 . 91 LEU HA H 3.695 0.010 1 830 . 91 LEU HB2 H 1.290 0.012 2 831 . 91 LEU HB3 H 2.182 0.012 2 832 . 91 LEU HD1 H 0.980 0.013 2 833 . 91 LEU HD2 H 0.773 0.014 2 834 . 91 LEU HG H 1.606 0.011 1 835 . 91 LEU H H 8.057 0.010 1 836 . 91 LEU N N 120.450 0.044 1 837 . 92 SER CA C 61.813 0.135 1 838 . 92 SER CB C 62.805 0.187 1 839 . 92 SER HA H 4.338 0.054 1 840 . 92 SER HB2 H 4.119 0.020 2 841 . 92 SER H H 7.907 0.011 1 842 . 92 SER N N 112.805 0.048 1 843 . 93 ASP CA C 57.742 0.098 1 844 . 93 ASP CB C 39.974 0.089 1 845 . 93 ASP HA H 4.529 0.013 1 846 . 93 ASP HB2 H 2.733 0.010 2 847 . 93 ASP HB3 H 2.992 0.020 2 848 . 93 ASP H H 7.890 0.009 1 849 . 93 ASP N N 122.628 0.041 1 850 . 94 ILE CA C 65.681 0.124 1 851 . 94 ILE CB C 38.009 0.114 1 852 . 94 ILE CD1 C 14.751 0.075 1 853 . 94 ILE CG1 C 28.002 0.084 2 854 . 94 ILE CG2 C 20.006 0.037 2 855 . 94 ILE HA H 3.833 0.013 1 856 . 94 ILE HB H 1.904 0.011 1 857 . 94 ILE HD1 H 0.674 0.015 1 858 . 94 ILE HG12 H 0.898 0.017 2 859 . 94 ILE HG13 H 1.915 0.011 2 860 . 94 ILE HG2 H 1.074 0.013 1 861 . 94 ILE H H 8.895 0.007 1 862 . 94 ILE N N 120.427 0.050 1 863 . 95 ASN CA C 55.966 0.100 1 864 . 95 ASN CB C 37.864 0.121 1 865 . 95 ASN HA H 4.662 0.009 1 866 . 95 ASN HB2 H 2.787 0.019 2 867 . 95 ASN HB3 H 2.964 0.011 2 868 . 95 ASN HD21 H 6.802 0.013 2 869 . 95 ASN HD22 H 7.369 0.011 2 870 . 95 ASN H H 8.713 0.011 1 871 . 95 ASN N N 118.663 0.095 1 872 . 95 ASN ND2 N 109.531 0.136 2 873 . 96 SER CA C 61.349 0.134 1 874 . 96 SER CB C 63.260 0.187 1 875 . 96 SER HA H 4.373 0.012 1 876 . 96 SER HB2 H 4.111 0.013 2 877 . 96 SER H H 7.965 0.014 1 878 . 96 SER N N 115.205 0.054 1 879 . 97 MET CA C 55.379 0.144 1 880 . 97 MET CB C 34.820 0.114 1 881 . 97 MET CE C 16.505 0.346 1 882 . 97 MET CG C 31.382 0.083 1 883 . 97 MET HA H 4.528 0.010 1 884 . 97 MET HB2 H 2.097 0.012 2 885 . 97 MET HB3 H 2.317 0.011 2 886 . 97 MET HE H 2.082 0.011 1 887 . 97 MET HG2 H 2.659 0.011 2 888 . 97 MET HG3 H 2.872 0.009 2 889 . 97 MET H H 7.472 0.010 1 890 . 97 MET N N 118.285 0.046 1 891 . 98 LYS CA C 54.466 0.043 1 892 . 98 LYS CB C 33.651 0.017 1 893 . 98 LYS CD C 29.999 0.132 1 894 . 98 LYS CE C 39.125 0.008 1 895 . 98 LYS CG C 23.150 0.094 1 896 . 98 LYS HA H 2.980 0.013 1 897 . 98 LYS HB2 H 1.660 0.000 2 898 . 98 LYS HB3 H 1.683 0.011 2 899 . 98 LYS HD2 H 1.907 0.003 2 900 . 98 LYS HD3 H 1.700 0.007 2 901 . 98 LYS HE2 H 3.121 0.019 2 902 . 98 LYS HE3 H 3.204 0.022 2 903 . 98 LYS HG2 H 1.306 0.012 2 904 . 98 LYS HG3 H 1.656 0.009 2 905 . 98 LYS H H 7.097 0.009 1 906 . 98 LYS N N 122.691 0.049 1 907 . 99 PRO CA C 61.958 0.081 1 908 . 99 PRO CB C 32.592 0.120 1 909 . 99 PRO CD C 51.040 0.078 1 910 . 99 PRO CG C 27.462 0.087 1 911 . 99 PRO HA H 4.576 0.008 1 912 . 99 PRO HB2 H 1.811 0.007 2 913 . 99 PRO HB3 H 2.354 0.011 2 914 . 99 PRO HD2 H 3.148 0.010 2 915 . 99 PRO HD3 H 2.777 0.012 2 916 . 99 PRO HG2 H 1.894 0.011 2 917 . 100 SER CA C 60.413 0.102 1 918 . 100 SER CB C 63.207 0.104 1 919 . 100 SER HA H 4.160 0.015 1 920 . 100 SER HB2 H 3.891 0.013 2 921 . 100 SER H H 8.609 0.012 1 922 . 100 SER N N 116.876 0.055 1 923 . 101 ASN CA C 53.308 0.131 1 924 . 101 ASN CB C 38.657 0.145 1 925 . 101 ASN HA H 4.793 0.013 1 926 . 101 ASN HB2 H 2.765 0.013 2 927 . 101 ASN HB3 H 2.880 0.016 2 928 . 101 ASN HD21 H 6.931 0.014 2 929 . 101 ASN HD22 H 7.631 0.010 2 930 . 101 ASN H H 8.415 0.006 1 931 . 101 ASN N N 117.835 0.077 1 932 . 101 ASN ND2 N 112.990 0.312 1 933 . 102 CYS CA C 56.320 0.027 1 934 . 102 CYS CB C 30.601 0.089 1 935 . 102 CYS HA H 4.813 0.006 1 936 . 102 CYS HB2 H 2.756 0.012 2 937 . 102 CYS HB3 H 3.393 0.005 2 938 . 102 CYS H H 7.909 0.023 1 939 . 102 CYS N N 116.280 0.074 1 940 . 103 ARG CA C 58.810 0.208 1 941 . 103 ARG CB C 31.758 0.139 1 942 . 103 ARG CD C 44.426 0.101 1 943 . 103 ARG CG C 26.208 0.152 1 944 . 103 ARG HA H 4.169 0.014 1 945 . 103 ARG HB2 H 1.962 0.018 2 946 . 103 ARG HB3 H 2.066 0.012 2 947 . 103 ARG HD2 H 3.042 0.022 2 948 . 103 ARG HD3 H 2.683 0.013 2 949 . 103 ARG HE H 7.034 0.010 2 950 . 103 ARG HG2 H 1.524 0.010 2 951 . 103 ARG HG3 H 1.728 0.011 2 952 . 103 ARG HH22 H 6.622 0.021 2 953 . 103 ARG H H 8.438 0.008 1 954 . 103 ARG N N 123.783 0.054 1 955 . 103 ARG NE N 119.577 0.000 1 956 . 104 ALA CA C 54.273 0.119 1 957 . 104 ALA CB C 21.059 0.131 1 958 . 104 ALA HA H 4.276 0.012 1 959 . 104 ALA HB H 1.386 0.012 1 960 . 104 ALA H H 8.032 0.010 1 961 . 104 ALA N N 119.161 0.076 1 962 . 105 LYS CA C 55.259 0.086 1 963 . 105 LYS CB C 33.832 0.128 1 964 . 105 LYS CD C 29.348 0.061 1 965 . 105 LYS CE C 42.314 0.082 1 966 . 105 LYS CG C 25.094 0.072 1 967 . 105 LYS HA H 4.547 0.009 1 968 . 105 LYS HB2 H 1.904 0.008 2 969 . 105 LYS HD2 H 1.781 0.015 2 970 . 105 LYS HE2 H 3.098 0.009 2 971 . 105 LYS HG2 H 1.540 0.000 2 972 . 105 LYS HG3 H 1.668 0.009 2 973 . 105 LYS H H 7.921 0.012 1 974 . 105 LYS N N 121.120 0.058 1 975 . 106 VAL CA C 61.931 0.114 1 976 . 106 VAL CB C 32.223 0.150 1 977 . 106 VAL CG1 C 21.792 0.094 2 978 . 106 VAL CG2 C 21.628 0.072 2 979 . 106 VAL HA H 4.985 0.016 1 980 . 106 VAL HB H 2.149 0.010 1 981 . 106 VAL HG1 H 0.877 0.008 2 982 . 106 VAL HG2 H 1.001 0.009 2 983 . 106 VAL H H 8.757 0.006 1 984 . 106 VAL N N 126.762 0.046 1 985 . 107 VAL CA C 58.156 0.081 1 986 . 107 VAL CB C 36.086 0.100 1 987 . 107 VAL CG1 C 21.438 0.061 2 988 . 107 VAL CG2 C 19.490 0.055 2 989 . 107 VAL HA H 4.906 0.016 1 990 . 107 VAL HB H 2.207 0.010 1 991 . 107 VAL HG1 H 0.727 0.014 2 992 . 107 VAL HG2 H 0.442 0.014 2 993 . 107 VAL H H 8.980 0.011 1 994 . 107 VAL N N 120.751 0.051 1 995 . 108 LEU CA C 53.715 0.097 1 996 . 108 LEU CB C 44.207 0.615 1 997 . 108 LEU CD1 C 27.247 0.056 2 998 . 108 LEU CD2 C 22.962 0.076 2 999 . 108 LEU CG C 26.706 0.192 1 1000 . 108 LEU HA H 4.697 0.011 1 1001 . 108 LEU HB2 H 1.351 0.011 2 1002 . 108 LEU HB3 H 1.905 0.013 2 1003 . 108 LEU HD1 H 0.745 0.013 2 1004 . 108 LEU HD2 H 0.633 0.012 2 1005 . 108 LEU HG H 1.248 0.022 1 1006 . 108 LEU H H 8.742 0.010 1 1007 . 108 LEU N N 122.998 0.102 1 1008 . 109 PHE CA C 58.008 0.167 1 1009 . 109 PHE CB C 41.620 0.132 1 1010 . 109 PHE CD2 C 132.216 0.126 2 1011 . 109 PHE CE2 C 130.765 0.177 2 1012 . 109 PHE HA H 4.158 0.012 1 1013 . 109 PHE HB2 H 2.270 0.016 2 1014 . 109 PHE HB3 H 2.937 0.010 2 1015 . 109 PHE HD2 H 6.106 0.016 3 1016 . 109 PHE HE2 H 7.039 0.009 3 1017 . 109 PHE H H 8.793 0.010 1 1018 . 109 PHE N N 128.728 0.038 1 1019 . 110 ASN CA C 53.911 0.127 1 1020 . 110 ASN CB C 39.040 0.073 1 1021 . 110 ASN HA H 4.169 0.010 1 1022 . 110 ASN HB2 H 3.199 0.008 2 1023 . 110 ASN HB3 H 1.601 0.012 2 1024 . 110 ASN HD21 H 6.834 0.006 2 1025 . 110 ASN HD22 H 7.088 0.034 2 1026 . 110 ASN H H 8.275 0.010 1 1027 . 110 ASN N N 121.092 0.126 1 1028 . 110 ASN ND2 N 110.627 0.103 1 1029 . 111 PRO CD C 50.282 0.095 1 1030 . 111 PRO CG C 24.173 0.049 1 1031 . 111 PRO HA H 4.492 0.002 1 1032 . 111 PRO HB2 H 2.374 0.019 2 1033 . 111 PRO HB3 H 2.135 0.009 2 1034 . 111 PRO HD2 H 3.502 0.011 2 1035 . 111 PRO HD3 H 3.731 0.008 2 1036 . 111 PRO HG2 H 2.026 0.010 2 1037 . 111 PRO HG3 H 1.803 0.005 2 1038 . 112 PRO CA C 63.959 0.083 1 1039 . 112 PRO CB C 34.964 0.230 1 1040 . 112 PRO HA H 4.264 0.005 1 1041 . 112 PRO HB2 H 2.413 0.020 2 1042 . 113 ASN CA C 54.136 0.094 1 1043 . 113 ASN CB C 40.536 0.086 1 1044 . 113 ASN HA H 5.120 0.019 1 1045 . 113 ASN HB2 H 2.861 0.010 2 1046 . 113 ASN HB3 H 3.013 0.020 2 1047 . 113 ASN HD21 H 7.663 0.015 2 1048 . 113 ASN HD22 H 7.040 0.032 2 1049 . 113 ASN H H 8.700 0.006 1 1050 . 113 ASN N N 118.797 0.075 1 1051 . 113 ASN ND2 N 113.601 0.244 2 1052 . 114 GLY CA C 45.193 0.129 1 1053 . 114 GLY HA2 H 4.396 0.013 2 1054 . 114 GLY HA3 H 4.739 0.004 2 1055 . 114 GLY H H 8.659 0.009 1 1056 . 114 GLY N N 112.693 0.076 1 1057 . 115 VAL CA C 61.015 0.087 1 1058 . 115 VAL CB C 34.508 0.235 1 1059 . 115 VAL CG2 C 21.173 0.079 2 1060 . 115 VAL HA H 4.352 0.016 1 1061 . 115 VAL HB H 1.924 0.008 1 1062 . 115 VAL HG2 H 0.947 0.008 2 1063 . 115 VAL H H 9.091 0.011 1 1064 . 115 VAL N N 124.665 0.058 1 1065 . 116 ASP CA C 55.033 0.119 1 1066 . 116 ASP CB C 40.735 0.087 1 1067 . 116 ASP HA H 4.495 0.018 1 1068 . 116 ASP HB2 H 2.483 0.010 2 1069 . 116 ASP HB3 H 2.633 0.016 2 1070 . 116 ASP H H 8.342 0.007 1 1071 . 116 ASP N N 127.311 0.036 1 1072 . 117 ASP CA C 51.924 0.042 1 1073 . 117 ASP CB C 41.935 0.165 1 1074 . 117 ASP HA H 4.404 0.023 1 1075 . 117 ASP HB2 H 2.696 0.015 2 1076 . 117 ASP HB3 H 3.034 0.024 2 1077 . 117 ASP H H 8.866 0.008 1 1078 . 117 ASP N N 122.625 0.034 1 1079 . 119 TYR CA C 62.141 0.100 1 1080 . 119 TYR CB C 38.778 0.130 1 1081 . 119 TYR CD2 C 133.049 0.185 2 1082 . 119 TYR CE2 C 118.699 0.052 2 1083 . 119 TYR HA H 4.120 0.013 1 1084 . 119 TYR HB2 H 2.637 0.012 2 1085 . 119 TYR HB3 H 3.183 0.010 2 1086 . 119 TYR HD2 H 6.529 0.014 3 1087 . 119 TYR HE2 H 6.810 0.014 3 1088 . 119 TYR H H 7.998 0.007 1 1089 . 119 TYR N N 121.300 0.091 1 1090 . 120 TYR CA C 58.273 0.108 1 1091 . 120 TYR CB C 38.026 0.160 1 1092 . 120 TYR CD2 C 133.582 0.043 2 1093 . 120 TYR CE2 C 118.952 0.077 2 1094 . 120 TYR HA H 4.609 0.019 1 1095 . 120 TYR HB2 H 2.857 0.010 2 1096 . 120 TYR HB3 H 3.468 0.006 2 1097 . 120 TYR HD2 H 7.285 0.015 3 1098 . 120 TYR HE2 H 7.027 0.015 3 1099 . 120 TYR H H 8.340 0.020 1 1100 . 120 TYR N N 115.938 0.094 1 1101 . 121 SER CA C 57.225 0.333 1 1102 . 121 SER CB C 65.372 0.080 1 1103 . 121 SER HA H 4.770 0.022 2 1104 . 121 SER HB2 H 3.952 0.033 2 1105 . 121 SER H H 7.797 0.010 1 1106 . 121 SER N N 115.564 0.079 1 1107 . 122 SER CA C 60.458 0.071 1 1108 . 122 SER CB C 63.383 0.112 1 1109 . 122 SER HA H 4.548 0.015 1 1110 . 122 SER HB2 H 3.983 0.017 2 1111 . 122 SER H H 8.992 0.008 1 1112 . 122 SER N N 118.073 0.048 1 1113 . 123 ASP CA C 54.317 0.130 1 1114 . 123 ASP CB C 40.856 0.122 1 1115 . 123 ASP HA H 4.998 0.017 1 1116 . 123 ASP HB2 H 2.797 0.006 2 1117 . 123 ASP H H 8.477 0.007 1 1118 . 123 ASP N N 120.581 0.079 1 1119 . 124 GLY CA C 46.803 0.228 1 1120 . 124 GLY HA2 H 3.972 0.030 2 1121 . 124 GLY HA3 H 4.141 0.041 2 1122 . 124 GLY H H 8.280 0.007 1 1123 . 124 GLY N N 106.270 0.056 1 1124 . 125 PHE CA C 65.246 0.094 1 1125 . 125 PHE CB C 36.654 0.144 1 1126 . 125 PHE CD2 C 131.248 0.064 2 1127 . 125 PHE CE2 C 133.058 0.000 2 1128 . 125 PHE HA H 4.190 0.012 1 1129 . 125 PHE HB2 H 2.782 0.008 2 1130 . 125 PHE HB3 H 3.531 0.014 2 1131 . 125 PHE HD2 H 7.231 0.016 3 1132 . 125 PHE HE2 H 7.114 0.024 3 1133 . 125 PHE H H 8.799 0.011 1 1134 . 125 PHE N N 120.510 0.064 1 1135 . 126 PRO CA C 66.970 0.103 1 1136 . 126 PRO CB C 31.133 0.153 1 1137 . 126 PRO CD C 50.543 0.070 1 1138 . 126 PRO HA H 4.368 0.015 1 1139 . 126 PRO HB2 H 2.078 0.009 2 1140 . 126 PRO HB3 H 2.486 0.009 2 1141 . 126 PRO HD2 H 3.906 0.010 2 1142 . 126 PRO HG2 H 1.029 0.014 2 1143 . 127 THR CA C 66.305 0.071 1 1144 . 127 THR CB C 68.588 0.190 1 1145 . 127 THR CG2 C 22.050 0.162 1 1146 . 127 THR HA H 4.086 0.013 1 1147 . 127 THR HB H 4.173 0.024 1 1148 . 127 THR HG2 H 1.301 0.009 1 1149 . 127 THR H H 7.777 0.010 1 1150 . 127 THR N N 115.005 0.066 1 1151 . 128 MET CA C 59.807 0.089 1 1152 . 128 MET CB C 32.713 0.196 1 1153 . 128 MET CE C 16.218 0.246 1 1154 . 128 MET CG C 30.709 0.019 1 1155 . 128 MET HA H 3.956 0.024 1 1156 . 128 MET HB2 H 1.799 0.000 2 1157 . 128 MET HB3 H 2.346 0.003 2 1158 . 128 MET HE H 2.065 0.010 1 1159 . 128 MET HG2 H 2.365 0.014 2 1160 . 128 MET HG3 H 2.124 0.023 2 1161 . 128 MET H H 7.998 0.011 1 1162 . 128 MET N N 123.774 0.039 1 1163 . 129 PHE CA C 63.220 0.068 1 1164 . 129 PHE CB C 40.697 0.096 1 1165 . 129 PHE CD2 C 132.594 0.250 2 1166 . 129 PHE HA H 3.554 0.010 1 1167 . 129 PHE HB2 H 2.921 0.008 2 1168 . 129 PHE HB3 H 3.316 0.009 2 1169 . 129 PHE HD2 H 7.207 0.037 3 1170 . 129 PHE HE2 H 7.020 0.006 3 1171 . 129 PHE H H 8.383 0.010 1 1172 . 129 PHE HZ H 7.321 0.014 1 1173 . 129 PHE N N 118.368 0.076 1 1174 . 130 ALA CA C 55.452 0.085 1 1175 . 130 ALA CB C 18.532 0.133 1 1176 . 130 ALA HA H 4.191 0.010 1 1177 . 130 ALA HB H 1.659 0.012 1 1178 . 130 ALA H H 8.422 0.009 1 1179 . 130 ALA N N 121.738 0.058 1 1180 . 131 SER CA C 61.905 0.144 1 1181 . 131 SER CB C 63.341 0.124 1 1182 . 131 SER HA H 4.195 0.071 1 1183 . 131 SER HB2 H 4.018 0.091 2 1184 . 131 SER H H 8.585 0.014 1 1185 . 131 SER N N 114.271 0.059 1 1186 . 132 ILE CA C 65.878 0.078 1 1187 . 132 ILE CB C 38.603 0.096 1 1188 . 132 ILE CD1 C 15.682 0.070 2 1189 . 132 ILE CG1 C 28.963 0.112 2 1190 . 132 ILE CG2 C 21.234 0.059 2 1191 . 132 ILE HA H 3.667 0.018 1 1192 . 132 ILE HB H 1.370 0.008 1 1193 . 132 ILE HD1 H 0.666 0.013 1 1194 . 132 ILE HG12 H 0.585 0.015 2 1195 . 132 ILE HG13 H 1.968 0.020 2 1196 . 132 ILE HG2 H 0.577 0.020 1 1197 . 132 ILE H H 7.974 0.014 1 1198 . 132 ILE N N 119.920 0.050 1 1199 . 133 SER CA C 62.513 0.171 1 1200 . 133 SER CB C 62.855 0.073 1 1201 . 133 SER HA H 3.842 0.017 1 1202 . 133 SER HB2 H 3.705 0.022 2 1203 . 133 SER H H 8.282 0.009 1 1204 . 133 SER N N 112.673 0.067 1 1205 . 134 LYS CA C 58.925 0.123 1 1206 . 134 LYS CB C 32.700 0.112 1 1207 . 134 LYS CD C 29.391 0.027 1 1208 . 134 LYS CE C 42.278 0.019 1 1209 . 134 LYS CG C 25.082 0.095 1 1210 . 134 LYS HA H 4.187 0.012 1 1211 . 134 LYS HB2 H 1.980 0.037 2 1212 . 134 LYS HB3 H 2.030 0.003 2 1213 . 134 LYS HD2 H 1.769 0.019 2 1214 . 134 LYS HE2 H 3.068 0.014 2 1215 . 134 LYS HG2 H 1.602 0.010 2 1216 . 134 LYS H H 8.064 0.017 1 1217 . 134 LYS N N 119.236 0.062 1 1218 . 135 GLU CA C 54.479 0.078 1 1219 . 135 GLU CB C 29.087 0.119 1 1220 . 135 GLU CG C 33.855 0.029 1 1221 . 135 GLU HA H 4.690 0.008 1 1222 . 135 GLU HB2 H 1.688 0.011 2 1223 . 135 GLU HB3 H 1.909 0.008 2 1224 . 135 GLU HG2 H 1.919 0.012 2 1225 . 135 GLU H H 7.255 0.013 1 1226 . 135 GLU N N 116.605 0.045 1 1227 . 136 MET CA C 58.465 0.099 1 1228 . 136 MET CB C 29.331 0.093 1 1229 . 136 MET CE C 17.664 0.039 1 1230 . 136 MET CG C 28.939 0.095 1 1231 . 136 MET HA H 4.857 0.020 1 1232 . 136 MET HE H 2.238 0.003 1 1233 . 136 MET HG2 H 2.446 0.012 2 1234 . 136 MET HG3 H 2.348 0.000 2 1235 . 136 MET H H 7.789 0.009 1 1236 . 136 MET N N 119.904 0.073 1 1237 . 137 LYS CA C 62.313 0.058 1 1238 . 137 LYS CB C 29.220 0.081 1 1239 . 137 LYS CG C 26.430 0.070 1 1240 . 137 LYS HA H 4.292 0.015 1 1241 . 137 LYS HB2 H 2.099 0.006 2 1242 . 137 LYS HB3 H 1.983 0.003 2 1243 . 137 LYS HG2 H 1.532 0.006 2 1244 . 137 LYS HG3 H 1.495 0.011 2 1245 . 137 LYS H H 9.443 0.006 1 1246 . 137 LYS N N 118.079 0.059 1 1247 . 138 PRO CA C 66.750 0.130 1 1248 . 138 PRO CB C 30.902 0.129 1 1249 . 138 PRO CD C 50.017 0.095 1 1250 . 138 PRO CG C 27.986 0.086 1 1251 . 138 PRO HA H 4.329 0.009 1 1252 . 138 PRO HB2 H 2.023 0.000 2 1253 . 138 PRO HB3 H 2.363 0.015 2 1254 . 138 PRO HD2 H 3.734 0.018 2 1255 . 138 PRO HG2 H 2.023 0.020 2 1256 . 138 PRO HG3 H 2.323 0.004 2 1257 . 139 PHE CA C 62.159 0.175 1 1258 . 139 PHE CB C 39.260 0.180 1 1259 . 139 PHE CZ C 129.660 0.183 1 1260 . 139 PHE HA H 4.361 0.011 1 1261 . 139 PHE HB2 H 3.471 0.015 2 1262 . 139 PHE HB3 H 3.636 0.017 2 1263 . 139 PHE HD2 H 7.735 0.019 3 1264 . 139 PHE HE2 H 7.011 0.045 3 1265 . 139 PHE H H 8.455 0.008 1 1266 . 139 PHE HZ H 6.669 0.009 1 1267 . 139 PHE N N 119.220 0.069 1 1268 . 140 LEU CA C 58.073 0.100 1 1269 . 140 LEU CB C 42.752 0.083 1 1270 . 140 LEU CD1 C 23.440 0.232 2 1271 . 140 LEU CD2 C 27.278 0.053 2 1272 . 140 LEU CG C 26.773 0.067 1 1273 . 140 LEU HA H 3.890 0.010 1 1274 . 140 LEU HB2 H 1.444 0.012 2 1275 . 140 LEU HB3 H 2.150 0.011 2 1276 . 140 LEU HD1 H 1.091 0.026 2 1277 . 140 LEU HD2 H 1.048 0.010 2 1278 . 140 LEU HG H 2.586 0.022 1 1279 . 140 LEU H H 8.858 0.008 1 1280 . 140 LEU N N 119.490 0.073 1 1281 . 141 THR CA C 66.088 0.143 1 1282 . 141 THR CB C 69.058 0.124 1 1283 . 141 THR CG2 C 21.273 0.042 1 1284 . 141 THR HA H 4.031 0.023 1 1285 . 141 THR HB H 4.249 0.010 1 1286 . 141 THR HG2 H 1.263 0.007 1 1287 . 141 THR H H 8.479 0.009 1 1288 . 141 THR N N 114.626 0.088 1 1289 . 142 GLU CA C 58.673 0.103 1 1290 . 142 GLU CB C 28.885 0.217 1 1291 . 142 GLU CG C 34.517 0.194 1 1292 . 142 GLU HA H 3.939 0.009 1 1293 . 142 GLU HB2 H 1.645 0.010 2 1294 . 142 GLU HB3 H 2.014 0.046 2 1295 . 142 GLU HG2 H 1.835 0.015 2 1296 . 142 GLU HG3 H 1.896 0.014 2 1297 . 142 GLU H H 8.666 0.010 1 1298 . 142 GLU N N 123.950 0.098 1 1299 . 143 HIS CA C 55.885 0.110 1 1300 . 143 HIS CB C 28.919 0.117 1 1301 . 143 HIS CD2 C 121.204 0.128 2 1302 . 143 HIS CE1 C 138.264 0.181 2 1303 . 143 HIS HA H 4.682 0.014 1 1304 . 143 HIS HB2 H 2.235 0.014 2 1305 . 143 HIS HB3 H 3.327 0.012 2 1306 . 143 HIS HD2 H 6.532 0.052 2 1307 . 143 HIS HE2 H 8.378 0.017 2 1308 . 143 HIS H H 6.880 0.023 1 1309 . 143 HIS N N 111.279 0.109 1 1310 . 144 GLY CA C 47.085 0.101 1 1311 . 144 GLY HA2 H 4.040 0.047 2 1312 . 144 GLY HA3 H 3.991 0.038 2 1313 . 144 GLY H H 7.703 0.010 1 1314 . 144 GLY N N 108.221 0.064 1 1315 . 145 LEU CA C 56.100 0.242 1 1316 . 145 LEU CB C 43.098 0.084 1 1317 . 145 LEU CD1 C 23.285 0.124 2 1318 . 145 LEU CD2 C 26.370 0.064 2 1319 . 145 LEU CG C 26.393 0.000 1 1320 . 145 LEU HA H 4.179 0.014 1 1321 . 145 LEU HB2 H 1.623 0.022 2 1322 . 145 LEU HB3 H 1.884 0.011 2 1323 . 145 LEU HD1 H 0.828 0.013 2 1324 . 145 LEU HD2 H 0.872 0.015 2 1325 . 145 LEU HG H 1.570 0.016 2 1326 . 145 LEU H H 8.265 0.011 1 1327 . 145 LEU N N 118.673 0.065 1 1328 . 146 ILE CA C 61.506 0.181 1 1329 . 146 ILE CB C 40.901 0.064 1 1330 . 146 ILE CD1 C 13.647 0.258 2 1331 . 146 ILE CG2 C 18.590 0.055 2 1332 . 146 ILE HA H 4.195 0.011 1 1333 . 146 ILE HB H 1.905 0.010 1 1334 . 146 ILE HD1 H 0.877 0.008 1 1335 . 146 ILE HG12 H 1.339 0.022 2 1336 . 146 ILE HG2 H 0.868 0.011 1 1337 . 146 ILE H H 6.987 0.010 1 1338 . 146 ILE N N 116.669 0.045 1 stop_ save_