data_5850 #Corrected using PDB structure: 1P8AA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 6 A HA 5.91 4.79 # 7 V HA 5.40 4.26 # 8 L HA 4.28 5.02 # 11 C HA 5.43 4.63 # 13 G HA 4.17 3.34 # 14 N HA 3.94 4.80 # 16 C HA 5.44 4.23 # 34 I HA 4.28 3.50 # 37 S HA 5.54 4.82 # 39 A HA 5.52 4.63 # 45 V HA 3.21 4.48 # 48 S HA 5.12 3.43 # 53 S HA 4.44 3.73 # 61 G HA 4.04 2.99 # 69 A HA 5.06 4.01 # 71 Q HA 4.92 4.15 #104 A HA 4.27 5.11 #114 G HA 4.56 3.72 #115 V HA 4.34 3.64 #119 Y HA 4.11 5.80 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 7 V CA 57.65 62.83 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 65 S CB 63.57 70.08 # 68 R CB 34.35 28.28 #113 N CB 40.45 45.55 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 15 I N 103.19 115.35 # 32 K N 117.05 132.85 # 33 L N 112.83 124.36 # 44 H N 112.89 124.04 #146 I N 116.28 126.98 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 18 S H 10.21 7.75 #146 I H 6.83 8.94 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.01 -0.48 -0.08 N/A -0.39 -0.16 # #bmr5850.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5850.str file): #HA CA CB CO N HN #N/A -0.28 -0.28 N/A -0.39 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.18 +/-0.20 N/A +/-0.38 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.528 0.945 0.988 N/A 0.663 0.193 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.162 1.050 1.126 N/A 2.193 0.432 # ####################### # 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 ; 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_ _BMRB_accession_number 5850 _BMRB_flat_file_name bmr5850.str _Entry_type new _Submission_date 2003-06-26 _Accession_date 2003-06-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 746 '15N chemical shifts' 153 '13C chemical shifts' 439 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _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 _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_volume 41 _Journal_issue 52 _Page_first 15601 _Page_last 15609 _Year 2002 loop_ _Keyword "low molecular weight protein tyrosine phosphatase" "Tritrichomonas foetus" stop_ 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_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1P8A ? . stop_ 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)" _Name_variant . _Abbreviation_common "protein tyrosine phosphatase" _Mol_thiol_state 'all free' ############################## # 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-03-03 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 GenBank AAB51113.1 "protein tyrosine phosphatase" 99.32 147 99 100 10e-80 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 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 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 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 3D 13C-separated NOESY HNHA 3D 15N-separated NOESY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions 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 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 # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts 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" loop_ _Atom_shift_assign_ID _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 51.68 0.176 1 2 1 ALA CB C 19.21 0.189 1 3 1 ALA HA H 4.14 0.013 1 4 1 ALA HB H 1.58 0.017 1 5 2 ALA CA C 52.25 0.185 1 6 2 ALA CB C 19.06 0.235 1 7 2 ALA HA H 4.39 0.013 1 8 2 ALA HB H 1.44 0.012 1 9 2 ALA H H 8.62 0.011 1 10 2 ALA N N 123.07 0.051 1 11 3 GLU CA C 56.12 0.086 1 12 3 GLU CB C 30.15 0.157 1 13 3 GLU CG C 35.67 0.064 1 14 3 GLU HA H 4.33 0.010 1 15 3 GLU HB2 H 2.05 0.021 2 16 3 GLU HB3 H 1.96 0.021 2 17 3 GLU HG2 H 2.33 0.007 2 18 3 GLU H H 8.51 0.007 1 19 3 GLU N N 120.86 0.046 1 20 4 LYS CA C 56.32 0.087 1 21 4 LYS CB C 34.00 0.116 1 22 4 LYS CD C 29.43 0.053 1 23 4 LYS CE C 42.13 0.164 1 24 4 LYS CG C 25.25 0.103 1 25 4 LYS HA H 4.40 0.020 1 26 4 LYS HB2 H 1.91 0.009 2 27 4 LYS HB3 H 1.70 0.012 2 28 4 LYS HD2 H 1.57 0.022 2 29 4 LYS HE2 H 3.02 0.018 2 30 4 LYS HG2 H 1.52 0.015 2 31 4 LYS H H 8.36 0.007 1 32 4 LYS N N 123.20 0.075 1 33 5 LYS CA C 55.98 0.129 1 34 5 LYS CB C 33.80 0.184 1 35 5 LYS CG C 25.83 0.062 1 36 5 LYS HA H 4.54 0.013 1 37 5 LYS HE2 H 3.10 0.000 2 38 5 LYS HG2 H 1.67 0.016 2 39 5 LYS HG3 H 1.48 0.000 2 40 5 LYS H H 8.73 0.011 1 41 5 LYS N N 123.19 0.066 1 42 6 ALA CA C 50.49 0.092 1 43 6 ALA CB C 23.95 0.130 1 44 6 ALA HA H 5.92 0.016 1 45 6 ALA HB H 1.30 0.010 1 46 6 ALA H H 9.10 0.013 1 47 6 ALA N N 122.19 0.063 1 48 7 VAL CA C 57.84 0.126 1 49 7 VAL CB C 35.74 0.116 1 50 7 VAL CG1 C 19.90 0.252 2 51 7 VAL CG2 C 20.81 0.274 2 52 7 VAL HA H 5.41 0.012 1 53 7 VAL HB H 1.81 0.017 1 54 7 VAL HG1 H 1.01 0.014 2 55 7 VAL HG2 H 0.32 0.013 2 56 7 VAL H H 9.57 0.027 1 57 7 VAL N N 124.21 0.061 1 58 8 LEU CA C 50.96 0.108 1 59 8 LEU CB C 43.81 0.147 1 60 8 LEU CD1 C 24.67 0.082 1 61 8 LEU CD2 C 23.19 0.031 1 62 8 LEU CG C 25.60 0.041 1 63 8 LEU HA H 4.29 0.011 1 64 8 LEU HB2 H -1.00 0.233 2 65 8 LEU HB3 H 0.92 0.014 2 66 8 LEU HD1 H 0.06 0.014 2 67 8 LEU HD2 H 0.03 0.010 2 68 8 LEU HG H 0.64 0.020 2 69 8 LEU H H 7.87 0.011 1 70 8 LEU N N 127.52 0.083 1 71 9 PHE CA C 57.01 0.078 1 72 9 PHE CB C 41.10 0.283 1 73 9 PHE HA H 4.89 0.014 1 74 9 PHE HB2 H 2.66 0.025 2 75 9 PHE HB3 H 2.52 0.008 2 76 9 PHE HD2 H 7.25 0.016 3 77 9 PHE HE2 H 6.99 0.037 3 78 9 PHE H H 8.31 0.009 1 79 9 PHE N N 124.90 0.064 1 80 10 VAL CA C 59.98 0.101 1 81 10 VAL CB C 34.88 0.106 1 82 10 VAL CG1 C 22.47 0.349 2 83 10 VAL CG2 C 22.95 0.068 2 84 10 VAL HA H 5.48 0.011 1 85 10 VAL HB H 1.58 0.008 1 86 10 VAL HG1 H 0.81 0.011 2 87 10 VAL HG2 H 0.48 0.013 2 88 10 VAL H H 8.85 0.009 1 89 10 VAL N N 121.36 0.065 1 90 11 CYS CA C 56.87 0.351 1 91 11 CYS CB C 31.87 0.235 1 92 11 CYS HA H 5.43 0.016 1 93 11 CYS HB2 H 2.63 0.011 2 94 11 CYS HB3 H 2.74 0.010 2 95 11 CYS H H 8.44 0.017 1 96 11 CYS N N 123.36 0.039 1 97 12 LEU CA C 58.05 0.105 1 98 12 LEU CB C 41.75 0.223 1 99 12 LEU CD1 C 23.61 0.164 2 100 12 LEU CD2 C 25.50 0.064 2 101 12 LEU CG C 27.07 0.086 1 102 12 LEU HA H 4.86 0.026 1 103 12 LEU HB2 H 2.14 0.009 2 104 12 LEU HB3 H 1.74 0.027 2 105 12 LEU HD1 H 1.05 0.015 2 106 12 LEU HD2 H 1.07 0.010 2 107 12 LEU HG H 1.65 0.015 1 108 12 LEU H H 8.09 0.041 1 109 12 LEU N N 121.19 0.070 1 110 13 GLY CA C 45.64 0.139 1 111 13 GLY HA2 H 3.68 0.018 2 112 13 GLY HA3 H 4.68 0.005 2 113 13 GLY H H 8.36 0.016 1 114 13 GLY N N 101.90 0.095 1 115 14 ASN CA C 54.83 0.086 1 116 14 ASN CB C 40.54 0.122 1 117 14 ASN HA H 3.95 0.009 1 118 14 ASN HB2 H 2.31 0.007 2 119 14 ASN HB3 H 3.18 0.005 2 120 14 ASN HD21 H 7.66 0.000 2 121 14 ASN HD22 H 7.02 0.014 2 122 14 ASN H H 9.09 0.021 1 123 14 ASN N N 119.61 0.068 1 124 14 ASN ND2 N 113.99 0.005 1 125 15 ILE CA C 62.63 0.137 1 126 15 ILE CB C 41.37 0.095 1 127 15 ILE CD1 C 13.91 0.074 2 128 15 ILE CG1 C 26.48 0.093 2 129 15 ILE CG2 C 19.39 0.064 2 130 15 ILE HA H 4.64 0.007 1 131 15 ILE HB H 1.92 0.011 1 132 15 ILE HD1 H 0.28 0.013 1 133 15 ILE HG12 H 0.47 0.023 2 134 15 ILE HG13 H 1.53 0.006 2 135 15 ILE HG2 H 0.74 0.010 1 136 15 ILE H H 8.04 0.017 1 137 15 ILE N N 103.19 0.153 1 138 16 CYS CA C 56.99 0.233 1 139 16 CYS CB C 30.44 0.108 1 140 16 CYS HA H 5.45 0.010 1 141 16 CYS HB2 H 2.96 0.011 2 142 16 CYS HB3 H 3.53 0.016 2 143 16 CYS H H 8.28 0.038 1 144 16 CYS N N 122.33 0.090 1 145 17 ARG CD C 44.03 0.068 1 146 17 ARG HD2 H 2.73 0.017 2 147 17 ARG HD3 H 3.42 0.035 2 148 17 ARG HH22 H 7.66 0.016 2 149 17 ARG H H 8.27 0.003 1 150 17 ARG N N 115.45 0.023 1 151 18 SER H H 10.37 0.002 1 152 19 PRO CA C 65.59 0.193 1 153 19 PRO CB C 32.23 0.140 1 154 19 PRO CD C 50.38 0.166 1 155 19 PRO HA H 4.33 0.012 1 156 19 PRO HB2 H 1.31 0.016 2 157 19 PRO HB3 H 2.30 0.002 2 158 19 PRO HD2 H 3.18 0.042 2 159 19 PRO HD3 H 3.78 0.005 2 160 19 PRO HG2 H 2.30 0.000 2 161 20 ALA CA C 54.86 0.107 1 162 20 ALA CB C 17.04 0.114 1 163 20 ALA HA H 4.10 0.014 1 164 20 ALA HB H 1.30 0.009 1 165 20 ALA H H 6.47 0.008 1 166 20 ALA N N 116.99 0.046 1 167 21 CYS CA C 62.76 0.098 1 168 21 CYS CB C 25.46 0.167 1 169 21 CYS HA H 3.17 0.017 1 170 21 CYS HB2 H 0.21 0.024 2 171 21 CYS HB3 H 2.37 0.009 2 172 21 CYS H H 7.60 0.008 1 173 21 CYS N N 114.54 0.049 1 174 22 GLU CA C 58.90 0.138 1 175 22 GLU CB C 28.14 0.158 1 176 22 GLU CG C 33.59 0.090 1 177 22 GLU HA H 3.65 0.019 1 178 22 GLU HB2 H 1.49 0.005 2 179 22 GLU HB3 H 1.29 0.005 2 180 22 GLU HG2 H 2.15 0.033 2 181 22 GLU H H 7.86 0.010 1 182 22 GLU N N 118.45 0.072 1 183 23 GLY CA C 47.36 0.102 1 184 23 GLY HA2 H 3.35 0.013 2 185 23 GLY HA3 H 3.82 0.014 2 186 23 GLY H H 8.03 0.011 1 187 23 GLY N N 103.76 0.091 1 188 24 ILE CA C 65.42 0.076 1 189 24 ILE CB C 37.96 0.162 1 190 24 ILE CD1 C 13.77 0.096 2 191 24 ILE CG1 C 30.43 0.074 2 192 24 ILE CG2 C 16.72 0.083 2 193 24 ILE HA H 3.65 0.010 1 194 24 ILE HB H 1.47 0.012 1 195 24 ILE HD1 H 0.09 0.012 1 196 24 ILE HG12 H 0.83 0.016 2 197 24 ILE HG13 H 1.69 0.009 2 198 24 ILE HG2 H 0.81 0.039 1 199 24 ILE H H 8.69 0.015 1 200 24 ILE N N 123.23 0.049 1 201 25 CYS CA C 63.83 0.124 1 202 25 CYS CB C 27.65 0.128 1 203 25 CYS HA H 3.98 0.010 1 204 25 CYS HB2 H 3.12 0.011 2 205 25 CYS HB3 H 3.20 0.025 2 206 25 CYS H H 8.59 0.011 1 207 25 CYS N N 119.73 0.064 1 208 26 ARG CA C 59.65 0.217 1 209 26 ARG CB C 29.19 0.196 1 210 26 ARG CD C 42.88 0.092 1 211 26 ARG CG C 28.00 0.138 1 212 26 ARG HA H 3.94 0.015 1 213 26 ARG HB2 H 2.00 0.019 2 214 26 ARG HD2 H 3.26 0.016 2 215 26 ARG HD3 H 3.46 0.006 2 216 26 ARG HE H 7.24 0.011 2 217 26 ARG HG2 H 1.80 0.012 2 218 26 ARG HH12 H 6.80 0.017 2 219 26 ARG HH22 H 7.43 0.000 2 220 26 ARG H H 8.62 0.010 1 221 26 ARG N N 118.61 0.071 1 222 26 ARG NE N 118.36 0.000 1 223 27 ASP CA C 57.23 0.127 1 224 27 ASP CB C 42.17 0.139 1 225 27 ASP HA H 4.50 0.019 1 226 27 ASP HB2 H 2.82 0.025 2 227 27 ASP HB3 H 2.90 0.054 2 228 27 ASP H H 8.11 0.015 1 229 27 ASP N N 119.62 0.069 1 230 28 MET CA C 59.07 0.132 1 231 28 MET CB C 34.22 0.214 1 232 28 MET CE C 17.34 0.097 1 233 28 MET CG C 32.39 0.081 1 234 28 MET HA H 4.36 0.012 1 235 28 MET HB2 H 2.37 0.009 2 236 28 MET HB3 H 2.19 0.012 2 237 28 MET HE H 2.24 0.012 1 238 28 MET HG2 H 2.56 0.024 2 239 28 MET HG3 H 2.94 0.013 2 240 28 MET H H 7.81 0.015 1 241 28 MET N N 115.21 0.117 1 242 29 VAL CA C 60.60 0.129 1 243 29 VAL CB C 33.48 0.216 1 244 29 VAL CG1 C 21.42 0.066 2 245 29 VAL CG2 C 19.67 0.022 2 246 29 VAL HA H 4.75 0.010 1 247 29 VAL HB H 2.48 0.015 1 248 29 VAL HG1 H 0.99 0.013 2 249 29 VAL HG2 H 1.06 0.014 2 250 29 VAL H H 8.39 0.010 1 251 29 VAL N N 108.82 0.057 1 252 30 GLY CA C 47.08 0.153 1 253 30 GLY HA2 H 4.08 0.060 2 254 30 GLY HA3 H 4.01 0.034 2 255 30 GLY H H 8.66 0.010 1 256 30 GLY N N 114.54 0.058 1 257 31 ASP CA C 53.64 0.115 1 258 31 ASP CB C 40.47 0.121 1 259 31 ASP HA H 4.92 0.087 1 260 31 ASP HB2 H 2.81 0.019 2 261 31 ASP H H 8.55 0.017 1 262 31 ASP N N 122.50 0.054 1 263 32 LYS CA C 58.55 0.083 1 264 32 LYS CB C 33.60 0.110 1 265 32 LYS CD C 28.91 0.051 1 266 32 LYS CE C 41.94 0.000 1 267 32 LYS CG C 25.33 0.082 1 268 32 LYS HA H 4.16 0.017 1 269 32 LYS HB2 H 1.95 0.007 2 270 32 LYS HD2 H 1.83 0.012 2 271 32 LYS HE2 H 3.16 0.012 2 272 32 LYS HG2 H 1.75 0.010 2 273 32 LYS HG3 H 1.61 0.018 2 274 32 LYS H H 7.75 0.010 1 275 32 LYS N N 117.05 0.041 1 276 33 LEU CA C 52.39 0.018 1 277 33 LEU CB C 46.34 0.075 1 278 33 LEU CD2 C 25.08 0.070 2 279 33 LEU CG C 26.18 0.046 1 280 33 LEU HA H 4.98 0.015 1 281 33 LEU HB2 H 1.33 0.013 2 282 33 LEU HB3 H 1.53 0.011 2 283 33 LEU HD2 H 1.02 0.011 2 284 33 LEU HG H 0.89 0.014 1 285 33 LEU H H 6.94 0.014 1 286 33 LEU N N 112.83 0.066 1 287 34 ILE CA C 61.80 0.144 1 288 34 ILE CB C 37.68 0.109 1 289 34 ILE CD1 C 16.80 0.162 1 290 34 ILE CG1 C 27.52 0.131 2 291 34 ILE CG2 C 12.93 0.124 2 292 34 ILE HA H 4.29 0.009 1 293 34 ILE HB H 1.77 0.013 1 294 34 ILE HD1 H 0.92 0.013 1 295 34 ILE HG12 H 1.54 0.013 2 296 34 ILE HG13 H 1.18 0.016 2 297 34 ILE HG2 H 0.87 0.016 1 298 34 ILE H H 8.80 0.014 1 299 34 ILE N N 122.90 0.057 1 300 35 ILE CA C 59.84 0.080 1 301 35 ILE CB C 41.71 0.089 1 302 35 ILE CD1 C 15.58 0.070 1 303 35 ILE CG1 C 27.32 0.223 2 304 35 ILE CG2 C 19.77 0.048 2 305 35 ILE HA H 5.22 0.014 1 306 35 ILE HB H 1.65 0.010 1 307 35 ILE HD1 H 0.97 0.010 1 308 35 ILE HG12 H 1.10 0.264 2 309 35 ILE HG13 H 1.64 0.014 2 310 35 ILE HG2 H 1.29 0.008 1 311 35 ILE H H 8.61 0.007 1 312 35 ILE N N 127.43 0.047 1 313 36 ASP CA C 51.72 0.129 1 314 36 ASP CB C 45.60 0.095 1 315 36 ASP HA H 5.10 0.018 1 316 36 ASP HB2 H 2.59 0.014 2 317 36 ASP HB3 H 2.77 0.011 2 318 36 ASP H H 8.70 0.012 1 319 36 ASP N N 125.60 0.050 1 320 37 SER CA C 57.52 0.103 1 321 37 SER CB C 65.30 0.072 1 322 37 SER HA H 5.55 0.016 1 323 37 SER HB2 H 3.59 0.042 2 324 37 SER HB3 H 3.91 0.031 2 325 37 SER H H 8.75 0.008 1 326 37 SER N N 114.49 0.065 1 327 38 ALA CA C 50.90 0.111 1 328 38 ALA CB C 22.39 0.250 1 329 38 ALA HA H 4.74 0.017 1 330 38 ALA HB H 1.03 0.011 1 331 38 ALA H H 8.51 0.013 1 332 38 ALA N N 118.32 0.102 1 333 39 ALA CA C 48.84 0.122 1 334 39 ALA CB C 22.68 0.141 1 335 39 ALA HA H 5.53 0.018 1 336 39 ALA HB H 1.52 0.010 1 337 39 ALA H H 9.01 0.014 1 338 39 ALA N N 119.31 0.063 1 339 40 THR CA C 63.51 0.184 1 340 40 THR CB C 67.38 0.188 1 341 40 THR CG2 C 23.94 0.033 2 342 40 THR HA H 4.43 0.019 1 343 40 THR HB H 4.34 0.007 1 344 40 THR HG2 H 1.19 0.008 1 345 40 THR H H 8.52 0.007 1 346 40 THR N N 108.34 0.060 1 347 41 SER CA C 57.09 0.094 1 348 41 SER CB C 64.81 0.088 1 349 41 SER HA H 4.75 0.013 1 350 41 SER HB2 H 3.88 0.016 2 351 41 SER HB3 H 3.99 0.014 2 352 41 SER H H 8.43 0.013 1 353 41 SER N N 117.84 0.096 1 354 42 GLY CA C 44.91 0.169 1 355 42 GLY HA2 H 3.62 0.011 2 356 42 GLY HA3 H 4.25 0.012 2 357 42 GLY H H 8.73 0.008 1 358 42 GLY N N 110.68 0.062 1 359 43 PHE CA C 59.99 0.113 1 360 43 PHE CB C 39.13 0.166 1 361 43 PHE CE2 C 131.18 0.035 2 362 43 PHE HA H 4.31 0.019 1 363 43 PHE HB2 H 2.85 0.014 2 364 43 PHE HD2 H 7.41 0.003 3 365 43 PHE HE2 H 7.03 0.020 3 366 43 PHE H H 7.77 0.035 1 367 43 PHE N N 118.07 0.078 1 368 44 HIS CA C 53.53 0.105 1 369 44 HIS CB C 28.69 0.136 1 370 44 HIS CD2 C 120.64 0.154 2 371 44 HIS CE1 C 137.04 0.216 2 372 44 HIS HA H 4.83 0.011 1 373 44 HIS HB2 H 2.88 0.008 2 374 44 HIS HB3 H 3.42 0.014 2 375 44 HIS HD2 H 7.17 0.014 2 376 44 HIS HE1 H 8.66 0.020 2 377 44 HIS H H 8.81 0.008 1 378 44 HIS N N 112.89 0.051 1 379 44 HIS NE2 N 177.47 0.000 2 380 45 VAL CA C 65.50 0.080 1 381 45 VAL CB C 31.54 0.167 1 382 45 VAL CG1 C 21.10 0.049 2 383 45 VAL CG2 C 22.83 0.500 2 384 45 VAL HA H 3.22 0.012 1 385 45 VAL HB H 2.04 0.009 1 386 45 VAL HG1 H 1.10 0.008 2 387 45 VAL HG2 H 1.11 0.010 2 388 45 VAL H H 6.82 0.009 1 389 45 VAL N N 117.27 0.063 1 390 46 GLY CA C 44.64 0.116 1 391 46 GLY HA2 H 3.73 0.015 2 392 46 GLY HA3 H 4.52 0.010 2 393 46 GLY H H 9.12 0.017 1 394 46 GLY N N 113.86 0.081 1 395 47 GLN CA C 55.90 0.227 1 396 47 GLN CB C 29.38 0.207 1 397 47 GLN CG C 34.18 0.074 1 398 47 GLN HA H 4.53 0.013 1 399 47 GLN HE21 H 7.32 0.008 2 400 47 GLN HE22 H 7.83 0.006 2 401 47 GLN HG2 H 2.63 0.060 2 402 47 GLN HG3 H 2.42 0.067 2 403 47 GLN H H 8.02 0.009 1 404 47 GLN N N 118.73 0.057 1 405 47 GLN NE2 N 112.58 0.302 2 406 48 SER CA C 57.40 0.045 1 407 48 SER CB C 61.74 0.107 1 408 48 SER HA H 5.13 0.014 1 409 48 SER HB2 H 3.83 0.030 2 410 48 SER HB3 H 4.00 0.042 2 411 48 SER H H 8.72 0.012 1 412 48 SER N N 118.90 0.078 1 413 49 PRO CA C 63.42 0.180 1 414 49 PRO CB C 31.82 0.084 1 415 49 PRO CD C 50.30 0.082 1 416 49 PRO CG C 27.08 0.145 1 417 49 PRO HA H 4.47 0.012 1 418 49 PRO HB2 H 2.04 0.007 2 419 49 PRO HB3 H 2.34 0.026 2 420 49 PRO HD2 H 3.83 0.000 2 421 49 PRO HD3 H 3.80 0.008 2 422 49 PRO HG2 H 2.13 0.054 2 423 49 PRO HG3 H 0.73 0.007 2 424 50 ASP CA C 54.40 0.129 1 425 50 ASP CB C 44.90 0.115 1 426 50 ASP HA H 4.51 0.014 1 427 50 ASP HB2 H 2.67 0.013 2 428 50 ASP H H 8.99 0.013 1 429 50 ASP N N 123.39 0.052 1 430 51 THR CA C 66.06 0.127 1 431 51 THR CB C 68.41 0.192 2 432 51 THR CG2 C 21.66 0.115 2 433 51 THR HA H 3.76 0.088 1 434 51 THR HB H 4.18 0.027 1 435 51 THR HG2 H 1.31 0.012 1 436 51 THR H H 9.15 0.008 1 437 51 THR N N 122.83 0.051 1 438 52 ARG CA C 58.83 0.075 1 439 52 ARG CB C 26.79 0.148 1 440 52 ARG CD C 42.98 0.087 1 441 52 ARG CG C 26.06 0.099 1 442 52 ARG HA H 3.75 0.016 1 443 52 ARG HB2 H 0.24 0.014 2 444 52 ARG HB3 H 0.66 0.011 2 445 52 ARG HD2 H 2.84 0.013 2 446 52 ARG HD3 H 3.14 0.010 2 447 52 ARG HE H 7.20 0.003 2 448 52 ARG HG2 H 1.47 0.019 2 449 52 ARG HG3 H 1.86 0.000 2 450 52 ARG HH12 H 6.72 0.000 2 451 52 ARG H H 9.19 0.009 1 452 52 ARG N N 121.84 0.088 1 453 52 ARG NE N 83.37 0.000 1 454 53 SER CA C 61.05 0.100 1 455 53 SER CB C 63.85 0.072 1 456 53 SER HA H 4.45 0.018 1 457 53 SER HB2 H 4.25 0.013 2 458 53 SER H H 7.33 0.010 1 459 53 SER N N 116.04 0.091 1 460 54 GLN CA C 60.56 0.116 1 461 54 GLN CB C 28.05 0.249 1 462 54 GLN CG C 34.88 0.042 1 463 54 GLN HA H 3.79 0.023 1 464 54 GLN HB2 H 2.04 0.012 2 465 54 GLN HB3 H 2.34 0.009 2 466 54 GLN HE21 H 7.34 0.031 2 467 54 GLN HE22 H 7.82 0.008 2 468 54 GLN HG2 H 1.77 0.003 2 469 54 GLN HG3 H 2.37 0.017 2 470 54 GLN H H 8.68 0.013 1 471 54 GLN N N 118.50 0.072 1 472 54 GLN NE2 N 112.91 0.002 1 473 55 LYS CA C 59.73 0.106 1 474 55 LYS CB C 32.41 0.114 1 475 55 LYS CD C 28.91 0.070 1 476 55 LYS CE C 41.81 0.069 1 477 55 LYS CG C 24.88 0.068 1 478 55 LYS HA H 4.07 0.011 1 479 55 LYS HB2 H 1.81 0.005 2 480 55 LYS HB3 H 1.87 0.018 2 481 55 LYS HD2 H 1.65 0.018 2 482 55 LYS HE2 H 2.94 0.009 2 483 55 LYS HG2 H 1.38 0.010 2 484 55 LYS HG3 H 1.50 0.060 2 485 55 LYS H H 8.39 0.015 1 486 55 LYS N N 118.49 0.093 1 487 56 VAL CA C 64.53 0.063 1 488 56 VAL CB C 30.79 0.120 1 489 56 VAL CG1 C 20.64 0.320 2 490 56 VAL CG2 C 22.10 0.042 2 491 56 VAL HA H 4.08 0.008 1 492 56 VAL HB H 2.21 0.016 1 493 56 VAL HG1 H 1.40 0.014 2 494 56 VAL HG2 H 1.04 0.013 2 495 56 VAL H H 7.51 0.022 1 496 56 VAL N N 117.54 0.083 1 497 57 CYS CA C 65.02 0.102 1 498 57 CYS CB C 25.76 0.117 1 499 57 CYS HA H 4.24 0.010 1 500 57 CYS HB2 H 3.15 0.017 2 501 57 CYS HB3 H 3.24 0.032 2 502 57 CYS H H 7.79 0.009 1 503 57 CYS N N 120.25 0.083 1 504 58 LYS CA C 59.28 0.136 1 505 58 LYS CB C 31.90 0.110 1 506 58 LYS CD C 28.55 0.037 1 507 58 LYS CE C 42.04 0.000 1 508 58 LYS CG C 24.52 0.093 1 509 58 LYS HA H 3.90 0.015 1 510 58 LYS HB2 H 2.02 0.013 2 511 58 LYS HD2 H 1.69 0.000 2 512 58 LYS HE2 H 3.10 0.087 2 513 58 LYS HG2 H 1.44 0.016 2 514 58 LYS HG3 H 1.50 0.015 2 515 58 LYS H H 8.79 0.007 1 516 58 LYS N N 123.68 0.069 1 517 59 SER CA C 61.20 0.151 1 518 59 SER CB C 62.83 0.173 1 519 59 SER HA H 4.25 0.013 1 520 59 SER HB2 H 3.92 0.033 2 521 59 SER H H 8.28 0.011 1 522 59 SER N N 116.07 0.065 1 523 60 ASN CA C 53.36 0.088 1 524 60 ASN CB C 42.28 0.086 1 525 60 ASN HA H 4.74 0.015 1 526 60 ASN HB2 H 1.93 0.007 2 527 60 ASN HB3 H 2.89 0.010 2 528 60 ASN HD21 H 6.63 0.004 2 529 60 ASN HD22 H 6.98 0.013 2 530 60 ASN H H 7.28 0.010 1 531 60 ASN N N 117.48 0.061 1 532 60 ASN ND2 N 117.09 0.090 1 533 61 GLY CA C 45.94 0.116 1 534 61 GLY HA2 H 3.86 0.017 2 535 61 GLY HA3 H 4.23 0.011 2 536 61 GLY H H 7.82 0.010 1 537 61 GLY N N 106.23 0.070 1 538 62 VAL CA C 61.38 0.085 1 539 62 VAL CB C 33.65 0.135 1 540 62 VAL CG1 C 20.81 0.038 2 541 62 VAL CG2 C 20.49 0.081 2 542 62 VAL HA H 4.14 0.018 1 543 62 VAL HB H 1.89 0.016 1 544 62 VAL HG1 H 0.95 0.009 2 545 62 VAL HG2 H 0.77 0.012 2 546 62 VAL H H 8.19 0.010 1 547 62 VAL N N 122.76 0.049 1 548 63 ASP CA C 52.17 0.215 1 549 63 ASP CB C 41.48 0.108 1 550 63 ASP HA H 4.98 0.025 1 551 63 ASP HB2 H 2.48 0.008 2 552 63 ASP HB3 H 3.05 0.007 2 553 63 ASP H H 8.92 0.007 1 554 63 ASP N N 126.40 0.045 1 555 64 ILE CA C 60.82 0.095 1 556 64 ILE CB C 37.82 0.119 1 557 64 ILE CD1 C 14.27 0.082 1 558 64 ILE CG2 C 18.04 0.039 1 559 64 ILE HA H 4.73 0.009 1 560 64 ILE HB H 2.16 0.016 1 561 64 ILE HD1 H 0.65 0.012 1 562 64 ILE HG12 H 1.23 0.011 2 563 64 ILE HG13 H 1.02 0.020 2 564 64 ILE HG2 H 0.82 0.009 1 565 64 ILE H H 8.71 0.009 1 566 64 ILE N N 120.20 0.070 1 567 65 SER CA C 61.34 0.583 1 568 65 SER CB C 63.37 0.166 1 569 65 SER HA H 4.56 0.035 1 570 65 SER HB2 H 3.97 0.030 2 571 65 SER H H 8.43 0.019 1 572 65 SER N N 116.35 0.100 1 573 66 LYS CA C 56.26 0.089 1 574 66 LYS CB C 31.69 0.138 1 575 66 LYS CD C 28.56 0.101 1 576 66 LYS CG C 24.95 0.037 1 577 66 LYS HA H 4.42 0.025 1 578 66 LYS HB2 H 2.01 0.012 2 579 66 LYS HB3 H 1.71 0.003 2 580 66 LYS HD2 H 1.69 0.016 2 581 66 LYS HG2 H 1.48 0.000 2 582 66 LYS HG3 H 1.46 0.021 2 583 66 LYS H H 8.48 0.013 1 584 66 LYS N N 120.29 0.163 1 585 67 GLN CA C 56.23 0.095 1 586 67 GLN CB C 29.23 0.302 1 587 67 GLN CG C 34.77 0.060 1 588 67 GLN HA H 4.26 0.018 1 589 67 GLN HB2 H 2.12 0.033 2 590 67 GLN HE21 H 6.44 0.018 2 591 67 GLN HE22 H 7.43 0.007 2 592 67 GLN HG2 H 2.43 0.018 2 593 67 GLN HG3 H 2.20 0.029 2 594 67 GLN H H 7.28 0.008 1 595 67 GLN N N 119.86 0.058 1 596 67 GLN NE2 N 106.67 0.073 2 597 68 ARG CA C 53.50 0.114 1 598 68 ARG CB C 34.15 0.110 1 599 68 ARG CG C 26.61 0.000 1 600 68 ARG HA H 4.73 0.023 1 601 68 ARG HB2 H 1.40 0.002 2 602 68 ARG HB3 H 1.75 0.009 2 603 68 ARG HD2 H 3.18 0.000 2 604 68 ARG HE H 7.19 0.000 2 605 68 ARG H H 8.53 0.011 1 606 68 ARG N N 119.42 0.092 1 607 68 ARG NE N 120.25 0.000 1 608 69 ALA CA C 51.44 0.135 1 609 69 ALA CB C 19.63 0.156 1 610 69 ALA HA H 5.07 0.015 1 611 69 ALA HB H 1.43 0.010 1 612 69 ALA H H 8.65 0.011 1 613 69 ALA N N 124.49 0.048 1 614 70 ARG CA C 54.12 0.152 1 615 70 ARG CB C 33.56 0.099 1 616 70 ARG CD C 43.63 0.266 1 617 70 ARG CG C 25.50 0.036 1 618 70 ARG HA H 4.96 0.012 1 619 70 ARG HB2 H 1.93 0.009 2 620 70 ARG HD2 H 3.36 0.007 2 621 70 ARG HD3 H 3.17 0.012 2 622 70 ARG HE H 7.40 0.008 2 623 70 ARG HG2 H 1.34 0.023 2 624 70 ARG HG3 H 2.02 0.020 2 625 70 ARG HH12 H 7.01 0.010 2 626 70 ARG HH22 H 7.20 0.011 2 627 70 ARG H H 9.10 0.018 1 628 70 ARG N N 121.36 0.170 1 629 70 ARG NE N 119.73 0.000 1 630 71 GLN CA C 54.43 0.131 1 631 71 GLN CB C 30.59 0.166 1 632 71 GLN CG C 33.62 0.057 1 633 71 GLN HA H 4.93 0.017 1 634 71 GLN HB2 H 1.68 0.012 2 635 71 GLN HB3 H 2.06 0.010 2 636 71 GLN HE21 H 7.16 0.016 2 637 71 GLN HE22 H 6.85 0.008 2 638 71 GLN HG2 H 2.16 0.006 2 639 71 GLN HG3 H 2.94 0.009 2 640 71 GLN H H 9.01 0.027 1 641 71 GLN N N 122.41 0.078 1 642 71 GLN NE2 N 110.33 0.089 1 643 72 ILE CA C 61.64 0.124 1 644 72 ILE CB C 39.20 0.134 1 645 72 ILE CD1 C 14.52 0.071 1 646 72 ILE CG1 C 28.58 0.106 2 647 72 ILE CG2 C 16.24 0.188 2 648 72 ILE HA H 4.15 0.012 1 649 72 ILE HB H 1.37 0.012 1 650 72 ILE HD1 H 0.56 0.016 1 651 72 ILE HG12 H 1.34 0.011 2 652 72 ILE HG13 H 1.63 0.010 2 653 72 ILE HG2 H 0.91 0.009 1 654 72 ILE H H 9.12 0.009 1 655 72 ILE N N 127.20 0.089 1 656 73 THR CA C 59.35 0.068 1 657 73 THR CB C 72.78 0.110 1 658 73 THR CG2 C 21.34 0.038 2 659 73 THR HA H 4.89 0.012 1 660 73 THR HB H 4.54 0.009 1 661 73 THR HG2 H 1.27 0.009 1 662 73 THR H H 9.34 0.008 1 663 73 THR N N 118.00 0.065 1 664 74 LYS CA C 59.59 0.122 1 665 74 LYS CB C 32.13 0.154 1 666 74 LYS CD C 29.02 0.064 1 667 74 LYS CE C 42.06 0.195 1 668 74 LYS CG C 25.45 0.134 1 669 74 LYS HA H 4.33 0.013 1 670 74 LYS HB2 H 2.00 0.036 2 671 74 LYS HD2 H 1.78 0.028 2 672 74 LYS HE2 H 3.06 0.009 2 673 74 LYS HG2 H 1.55 0.000 2 674 74 LYS HG3 H 1.68 0.015 2 675 74 LYS H H 8.78 0.011 1 676 74 LYS N N 120.18 0.053 1 677 75 ALA CA C 54.39 0.137 1 678 75 ALA CB C 18.20 0.138 1 679 75 ALA HA H 4.27 0.014 1 680 75 ALA HB H 1.48 0.010 1 681 75 ALA H H 8.33 0.008 1 682 75 ALA N N 121.22 0.057 1 683 76 ASP CA C 58.92 0.108 1 684 76 ASP CB C 40.18 0.098 1 685 76 ASP HA H 4.66 0.015 1 686 76 ASP HB2 H 2.18 0.012 2 687 76 ASP HB3 H 2.75 0.008 2 688 76 ASP H H 8.01 0.008 1 689 76 ASP N N 118.55 0.089 1 690 77 PHE CA C 60.70 0.071 1 691 77 PHE CB C 37.45 0.126 1 692 77 PHE CD2 C 132.58 0.165 2 693 77 PHE CE2 C 130.84 0.162 2 694 77 PHE HA H 4.22 0.009 1 695 77 PHE HB2 H 3.11 0.013 2 696 77 PHE HB3 H 3.71 0.007 2 697 77 PHE HD2 H 7.66 0.018 3 698 77 PHE HE2 H 7.11 0.015 3 699 77 PHE H H 7.55 0.011 1 700 77 PHE N N 113.95 0.066 1 701 78 SER CA C 58.75 0.140 1 702 78 SER CB C 64.44 0.105 1 703 78 SER HA H 5.00 0.016 1 704 78 SER HB2 H 4.07 0.016 2 705 78 SER H H 7.81 0.014 1 706 78 SER N N 110.79 0.050 1 707 79 LYS CA C 56.95 0.186 1 708 79 LYS CB C 34.93 0.083 1 709 79 LYS CD C 28.89 0.051 1 710 79 LYS CE C 41.60 0.026 1 711 79 LYS CG C 24.40 0.138 1 712 79 LYS HA H 4.18 0.011 1 713 79 LYS HB2 H 1.55 0.012 2 714 79 LYS HB3 H 1.48 0.017 2 715 79 LYS HD2 H 1.49 0.014 2 716 79 LYS HE2 H 2.75 0.007 2 717 79 LYS HG2 H 1.28 0.013 2 718 79 LYS HG3 H 0.90 0.010 2 719 79 LYS H H 7.42 0.008 1 720 79 LYS N N 120.71 0.049 1 721 80 PHE CA C 57.18 0.127 1 722 80 PHE CB C 41.04 0.133 1 723 80 PHE CD2 C 133.38 0.067 2 724 80 PHE HA H 4.36 0.012 1 725 80 PHE HB2 H 2.35 0.011 2 726 80 PHE HB3 H 2.72 0.013 2 727 80 PHE HD2 H 7.24 0.015 3 728 80 PHE HE2 H 7.42 0.023 3 729 80 PHE H H 6.97 0.015 1 730 80 PHE N N 113.58 0.067 1 731 81 ASP CA C 57.21 0.166 1 732 81 ASP CB C 42.55 0.108 1 733 81 ASP HA H 4.61 0.014 1 734 81 ASP HB2 H 2.76 0.019 2 735 81 ASP HB3 H 2.92 0.055 2 736 81 ASP H H 8.54 0.010 1 737 81 ASP N N 116.85 0.049 1 738 82 VAL CA C 60.63 0.186 1 739 82 VAL CB C 36.37 0.114 1 740 82 VAL CG1 C 22.27 0.273 2 741 82 VAL CG2 C 21.75 0.018 2 742 82 VAL HA H 4.87 0.010 1 743 82 VAL HB H 1.76 0.010 1 744 82 VAL HG1 H 0.94 0.015 2 745 82 VAL HG2 H 0.69 0.011 2 746 82 VAL H H 7.86 0.016 1 747 82 VAL N N 118.24 0.095 1 748 83 ILE CA C 60.32 0.148 1 749 83 ILE CB C 39.39 0.175 1 750 83 ILE CD1 C 13.14 0.195 1 751 83 ILE CG1 C 27.12 0.058 1 752 83 ILE CG2 C 17.28 0.082 1 753 83 ILE HA H 4.50 0.010 1 754 83 ILE HB H 1.48 0.015 1 755 83 ILE HD1 H 0.07 0.014 1 756 83 ILE HG12 H 0.56 0.024 2 757 83 ILE HG13 H 1.30 0.006 2 758 83 ILE HG2 H 0.53 0.013 1 759 83 ILE H H 9.08 0.010 1 760 83 ILE N N 127.50 0.042 1 761 84 ALA CA C 48.69 0.147 1 762 84 ALA CB C 21.70 0.216 1 763 84 ALA HA H 5.02 0.021 1 764 84 ALA HB H 0.98 0.027 1 765 84 ALA H H 9.22 0.015 1 766 84 ALA N N 129.73 0.059 1 767 85 ALA CA C 50.71 0.110 1 768 85 ALA CB C 21.36 0.139 1 769 85 ALA HA H 4.55 0.017 1 770 85 ALA HB H 1.43 0.010 1 771 85 ALA H H 9.28 0.014 1 772 85 ALA N N 125.16 0.049 1 773 86 LEU CA C 53.79 0.101 1 774 86 LEU CB C 40.82 0.152 1 775 86 LEU CD1 C 21.15 0.069 2 776 86 LEU CD2 C 24.83 0.065 2 777 86 LEU CG C 28.91 0.157 1 778 86 LEU HA H 4.43 0.013 1 779 86 LEU HB2 H 1.96 0.006 2 780 86 LEU HB3 H 1.86 0.021 2 781 86 LEU HD1 H 0.71 0.014 2 782 86 LEU HD2 H 0.68 0.012 2 783 86 LEU HG H 1.68 0.013 1 784 86 LEU H H 7.52 0.016 1 785 86 LEU N N 119.95 0.065 1 786 87 ASP CA C 54.98 0.123 1 787 87 ASP CB C 41.24 0.242 1 788 87 ASP HA H 4.42 0.018 1 789 87 ASP HB2 H 3.38 0.006 2 790 87 ASP H H 7.42 0.013 1 791 87 ASP N N 110.31 0.061 1 792 88 GLN CA C 59.70 0.109 1 793 88 GLN CB C 28.69 0.122 1 794 88 GLN CG C 34.15 0.074 1 795 88 GLN HA H 3.99 0.010 1 796 88 GLN HB2 H 2.14 0.010 2 797 88 GLN HB3 H 2.30 0.015 2 798 88 GLN HE21 H 7.54 0.030 2 799 88 GLN HE22 H 6.83 0.009 2 800 88 GLN HG2 H 2.42 0.012 2 801 88 GLN HG3 H 2.66 0.007 2 802 88 GLN H H 9.13 0.007 1 803 88 GLN N N 115.70 0.049 1 804 88 GLN NE2 N 111.44 0.049 1 805 89 SER CA C 59.97 2.165 1 806 89 SER CB C 62.39 0.135 1 807 89 SER HA H 4.20 0.116 1 808 89 SER HB2 H 4.10 0.002 2 809 89 SER H H 8.66 0.010 1 810 89 SER N N 120.20 0.069 1 811 90 ILE CA C 63.10 0.098 1 812 90 ILE CB C 38.04 0.135 1 813 90 ILE CD1 C 14.46 0.098 1 814 90 ILE CG1 C 28.42 0.084 1 815 90 ILE CG2 C 18.30 0.076 1 816 90 ILE HA H 4.10 0.012 1 817 90 ILE HB H 1.80 0.012 1 818 90 ILE HD1 H 1.10 0.023 1 819 90 ILE HG12 H 1.34 0.019 2 820 90 ILE HG13 H 1.77 0.022 2 821 90 ILE HG2 H 1.01 0.012 1 822 90 ILE H H 8.54 0.010 1 823 90 ILE N N 124.18 0.065 1 824 91 LEU CA C 58.65 0.078 1 825 91 LEU CB C 42.19 0.098 1 826 91 LEU CD1 C 26.25 0.060 2 827 91 LEU CD2 C 24.41 0.076 2 828 91 LEU CG C 26.33 0.096 1 829 91 LEU HA H 3.69 0.010 1 830 91 LEU HB2 H 1.29 0.012 2 831 91 LEU HB3 H 2.18 0.012 2 832 91 LEU HD1 H 0.98 0.013 2 833 91 LEU HD2 H 0.77 0.014 2 834 91 LEU HG H 1.61 0.011 1 835 91 LEU H H 8.06 0.010 1 836 91 LEU N N 120.06 0.044 1 837 92 SER CA C 61.53 0.135 1 838 92 SER CB C 62.52 0.187 1 839 92 SER HA H 4.34 0.054 1 840 92 SER HB2 H 4.12 0.020 2 841 92 SER H H 7.91 0.011 1 842 92 SER N N 112.42 0.048 1 843 93 ASP CA C 57.46 0.098 1 844 93 ASP CB C 39.69 0.089 1 845 93 ASP HA H 4.53 0.013 1 846 93 ASP HB2 H 2.73 0.010 2 847 93 ASP HB3 H 2.99 0.020 2 848 93 ASP H H 7.89 0.009 1 849 93 ASP N N 122.24 0.041 1 850 94 ILE CA C 65.40 0.124 1 851 94 ILE CB C 37.73 0.114 1 852 94 ILE CD1 C 14.47 0.075 1 853 94 ILE CG1 C 27.72 0.084 2 854 94 ILE CG2 C 19.72 0.037 2 855 94 ILE HA H 3.83 0.013 1 856 94 ILE HB H 1.90 0.011 1 857 94 ILE HD1 H 0.67 0.015 1 858 94 ILE HG12 H 0.90 0.017 2 859 94 ILE HG13 H 1.92 0.011 2 860 94 ILE HG2 H 1.07 0.013 1 861 94 ILE H H 8.89 0.007 1 862 94 ILE N N 120.04 0.050 1 863 95 ASN CA C 55.68 0.100 1 864 95 ASN CB C 37.58 0.121 1 865 95 ASN HA H 4.66 0.009 1 866 95 ASN HB2 H 2.79 0.019 2 867 95 ASN HB3 H 2.96 0.011 2 868 95 ASN HD21 H 6.80 0.013 2 869 95 ASN HD22 H 7.37 0.011 2 870 95 ASN H H 8.71 0.011 1 871 95 ASN N N 118.28 0.095 1 872 95 ASN ND2 N 109.53 0.136 2 873 96 SER CA C 61.07 0.134 1 874 96 SER CB C 62.98 0.187 1 875 96 SER HA H 4.37 0.012 1 876 96 SER HB2 H 4.11 0.013 2 877 96 SER H H 7.96 0.014 1 878 96 SER N N 114.82 0.054 1 879 97 MET CA C 55.10 0.144 1 880 97 MET CB C 34.54 0.114 1 881 97 MET CE C 16.22 0.346 1 882 97 MET CG C 31.10 0.083 1 883 97 MET HA H 4.53 0.010 1 884 97 MET HB2 H 2.10 0.012 2 885 97 MET HB3 H 2.32 0.011 2 886 97 MET HE H 2.08 0.011 1 887 97 MET HG2 H 2.66 0.011 2 888 97 MET HG3 H 2.87 0.009 2 889 97 MET H H 7.47 0.010 1 890 97 MET N N 117.90 0.046 1 891 98 LYS CA C 54.18 0.043 1 892 98 LYS CB C 33.37 0.017 1 893 98 LYS CD C 29.72 0.132 1 894 98 LYS CE C 38.84 0.008 1 895 98 LYS CG C 22.87 0.094 1 896 98 LYS HA H 2.98 0.013 1 897 98 LYS HB2 H 1.66 0.000 2 898 98 LYS HB3 H 1.68 0.011 2 899 98 LYS HD2 H 1.91 0.003 2 900 98 LYS HD3 H 1.70 0.007 2 901 98 LYS HE2 H 3.12 0.019 2 902 98 LYS HE3 H 3.20 0.022 2 903 98 LYS HG2 H 1.31 0.012 2 904 98 LYS HG3 H 1.66 0.009 2 905 98 LYS H H 7.10 0.009 1 906 98 LYS N N 122.30 0.049 1 907 99 PRO CA C 61.68 0.081 1 908 99 PRO CB C 32.31 0.120 1 909 99 PRO CD C 50.76 0.078 1 910 99 PRO CG C 27.18 0.087 1 911 99 PRO HA H 4.58 0.008 1 912 99 PRO HB2 H 1.81 0.007 2 913 99 PRO HB3 H 2.35 0.011 2 914 99 PRO HD2 H 3.15 0.010 2 915 99 PRO HD3 H 2.78 0.012 2 916 99 PRO HG2 H 1.89 0.011 2 917 100 SER CA C 60.13 0.102 1 918 100 SER CB C 62.92 0.104 1 919 100 SER HA H 4.16 0.015 1 920 100 SER HB2 H 3.89 0.013 2 921 100 SER H H 8.61 0.012 1 922 100 SER N N 116.49 0.055 1 923 101 ASN CA C 53.03 0.131 1 924 101 ASN CB C 38.37 0.145 1 925 101 ASN HA H 4.79 0.013 1 926 101 ASN HB2 H 2.77 0.013 2 927 101 ASN HB3 H 2.88 0.016 2 928 101 ASN HD21 H 6.93 0.014 2 929 101 ASN HD22 H 7.63 0.010 2 930 101 ASN H H 8.41 0.006 1 931 101 ASN N N 117.45 0.077 1 932 101 ASN ND2 N 112.99 0.312 1 933 102 CYS CA C 56.04 0.027 1 934 102 CYS CB C 30.32 0.089 1 935 102 CYS HA H 4.81 0.006 1 936 102 CYS HB2 H 2.76 0.012 2 937 102 CYS HB3 H 3.39 0.005 2 938 102 CYS H H 7.91 0.023 1 939 102 CYS N N 115.89 0.074 1 940 103 ARG CA C 58.53 0.208 1 941 103 ARG CB C 31.48 0.139 1 942 103 ARG CD C 44.14 0.101 1 943 103 ARG CG C 25.93 0.152 1 944 103 ARG HA H 4.17 0.014 1 945 103 ARG HB2 H 1.96 0.018 2 946 103 ARG HB3 H 2.07 0.012 2 947 103 ARG HD2 H 3.04 0.022 2 948 103 ARG HD3 H 2.68 0.013 2 949 103 ARG HE H 7.03 0.010 2 950 103 ARG HG2 H 1.52 0.010 2 951 103 ARG HG3 H 1.73 0.011 2 952 103 ARG HH22 H 6.62 0.021 2 953 103 ARG H H 8.44 0.008 1 954 103 ARG N N 123.40 0.054 1 955 103 ARG NE N 119.58 0.000 1 956 104 ALA CA C 53.99 0.119 1 957 104 ALA CB C 20.78 0.131 1 958 104 ALA HA H 4.28 0.012 1 959 104 ALA HB H 1.39 0.012 1 960 104 ALA H H 8.03 0.010 1 961 104 ALA N N 118.77 0.076 1 962 105 LYS CA C 54.98 0.086 1 963 105 LYS CB C 33.55 0.128 1 964 105 LYS CD C 29.07 0.061 1 965 105 LYS CE C 42.03 0.082 1 966 105 LYS CG C 24.81 0.072 1 967 105 LYS HA H 4.55 0.009 1 968 105 LYS HB2 H 1.90 0.008 2 969 105 LYS HD2 H 1.78 0.015 2 970 105 LYS HE2 H 3.10 0.009 2 971 105 LYS HG2 H 1.54 0.000 2 972 105 LYS HG3 H 1.67 0.009 2 973 105 LYS H H 7.92 0.012 1 974 105 LYS N N 120.73 0.058 1 975 106 VAL CA C 61.65 0.114 1 976 106 VAL CB C 31.94 0.150 1 977 106 VAL CG1 C 21.51 0.094 2 978 106 VAL CG2 C 21.35 0.072 2 979 106 VAL HA H 4.99 0.016 1 980 106 VAL HB H 2.15 0.010 1 981 106 VAL HG1 H 0.88 0.008 2 982 106 VAL HG2 H 1.00 0.009 2 983 106 VAL H H 8.76 0.006 1 984 106 VAL N N 126.37 0.046 1 985 107 VAL CA C 57.87 0.081 1 986 107 VAL CB C 35.80 0.100 1 987 107 VAL CG1 C 21.16 0.061 2 988 107 VAL CG2 C 19.21 0.055 2 989 107 VAL HA H 4.91 0.016 1 990 107 VAL HB H 2.21 0.010 1 991 107 VAL HG1 H 0.73 0.014 2 992 107 VAL HG2 H 0.44 0.014 2 993 107 VAL H H 8.98 0.011 1 994 107 VAL N N 120.36 0.051 1 995 108 LEU CA C 53.43 0.097 1 996 108 LEU CB C 43.92 0.615 1 997 108 LEU CD1 C 26.96 0.056 2 998 108 LEU CD2 C 22.68 0.076 2 999 108 LEU CG C 26.42 0.192 1 1000 108 LEU HA H 4.70 0.011 1 1001 108 LEU HB2 H 1.35 0.011 2 1002 108 LEU HB3 H 1.91 0.013 2 1003 108 LEU HD1 H 0.74 0.013 2 1004 108 LEU HD2 H 0.63 0.012 2 1005 108 LEU HG H 1.25 0.022 1 1006 108 LEU H H 8.74 0.010 1 1007 108 LEU N N 122.61 0.102 1 1008 109 PHE CA C 57.73 0.167 1 1009 109 PHE CB C 41.34 0.132 1 1010 109 PHE CD2 C 131.93 0.126 2 1011 109 PHE CE2 C 130.48 0.177 2 1012 109 PHE HA H 4.16 0.012 1 1013 109 PHE HB2 H 2.27 0.016 2 1014 109 PHE HB3 H 2.94 0.010 2 1015 109 PHE HD2 H 6.11 0.016 3 1016 109 PHE HE2 H 7.04 0.009 3 1017 109 PHE H H 8.79 0.010 1 1018 109 PHE N N 128.34 0.038 1 1019 110 ASN CA C 53.63 0.127 1 1020 110 ASN CB C 38.76 0.073 1 1021 110 ASN HA H 4.17 0.010 1 1022 110 ASN HB2 H 3.20 0.008 2 1023 110 ASN HB3 H 1.60 0.012 2 1024 110 ASN HD21 H 6.83 0.006 2 1025 110 ASN HD22 H 7.09 0.034 2 1026 110 ASN H H 8.28 0.010 1 1027 110 ASN N N 120.70 0.126 1 1028 110 ASN ND2 N 110.63 0.103 1 1029 111 PRO CD C 50.00 0.095 1 1030 111 PRO CG C 23.89 0.049 1 1031 111 PRO HA H 4.49 0.002 1 1032 111 PRO HB2 H 2.37 0.019 2 1033 111 PRO HB3 H 2.13 0.009 2 1034 111 PRO HD2 H 3.50 0.011 2 1035 111 PRO HD3 H 3.73 0.008 2 1036 111 PRO HG2 H 2.03 0.010 2 1037 111 PRO HG3 H 1.80 0.005 2 1038 112 PRO CA C 63.68 0.083 1 1039 112 PRO CB C 34.68 0.230 1 1040 112 PRO HA H 4.26 0.005 1 1041 112 PRO HB2 H 2.41 0.020 2 1042 113 ASN CA C 53.85 0.094 1 1043 113 ASN CB C 40.25 0.086 1 1044 113 ASN HA H 5.12 0.019 1 1045 113 ASN HB2 H 2.86 0.010 2 1046 113 ASN HB3 H 3.01 0.020 2 1047 113 ASN HD21 H 7.66 0.015 2 1048 113 ASN HD22 H 7.04 0.032 2 1049 113 ASN H H 8.70 0.006 1 1050 113 ASN N N 118.41 0.075 1 1051 113 ASN ND2 N 113.60 0.244 2 1052 114 GLY CA C 44.91 0.129 1 1053 114 GLY HA2 H 4.40 0.013 2 1054 114 GLY HA3 H 4.74 0.004 2 1055 114 GLY H H 8.66 0.009 1 1056 114 GLY N N 112.31 0.076 1 1057 115 VAL CA C 60.73 0.087 1 1058 115 VAL CB C 34.23 0.235 1 1059 115 VAL CG2 C 20.89 0.079 2 1060 115 VAL HA H 4.35 0.016 1 1061 115 VAL HB H 1.92 0.008 1 1062 115 VAL HG2 H 0.95 0.008 2 1063 115 VAL H H 9.09 0.011 1 1064 115 VAL N N 124.28 0.058 1 1065 116 ASP CA C 54.75 0.119 1 1066 116 ASP CB C 40.45 0.087 1 1067 116 ASP HA H 4.50 0.018 1 1068 116 ASP HB2 H 2.48 0.010 2 1069 116 ASP HB3 H 2.63 0.016 2 1070 116 ASP H H 8.34 0.007 1 1071 116 ASP N N 126.92 0.036 1 1072 117 ASP CA C 51.64 0.042 1 1073 117 ASP CB C 41.65 0.165 1 1074 117 ASP HA H 4.40 0.023 1 1075 117 ASP HB2 H 2.70 0.015 2 1076 117 ASP HB3 H 3.03 0.024 2 1077 117 ASP H H 8.87 0.008 1 1078 117 ASP N N 122.24 0.034 1 1079 119 TYR CA C 61.86 0.100 1 1080 119 TYR CB C 38.50 0.130 1 1081 119 TYR CD2 C 132.77 0.185 2 1082 119 TYR CE2 C 118.42 0.052 2 1083 119 TYR HA H 4.12 0.013 1 1084 119 TYR HB2 H 2.64 0.012 2 1085 119 TYR HB3 H 3.18 0.010 2 1086 119 TYR HD2 H 6.53 0.014 3 1087 119 TYR HE2 H 6.81 0.014 3 1088 119 TYR H H 8.00 0.007 1 1089 119 TYR N N 120.91 0.091 1 1090 120 TYR CA C 57.99 0.108 1 1091 120 TYR CB C 37.74 0.160 1 1092 120 TYR CD2 C 133.30 0.043 2 1093 120 TYR CE2 C 118.67 0.077 2 1094 120 TYR HA H 4.61 0.019 1 1095 120 TYR HB2 H 2.86 0.010 2 1096 120 TYR HB3 H 3.47 0.006 2 1097 120 TYR HD2 H 7.29 0.015 3 1098 120 TYR HE2 H 7.03 0.015 3 1099 120 TYR H H 8.34 0.020 1 1100 120 TYR N N 115.55 0.094 1 1101 121 SER CA C 56.94 0.333 1 1102 121 SER CB C 65.09 0.080 1 1103 121 SER HA H 4.77 0.022 2 1104 121 SER HB2 H 3.95 0.033 2 1105 121 SER H H 7.80 0.010 1 1106 121 SER N N 115.18 0.079 1 1107 122 SER CA C 60.18 0.071 1 1108 122 SER CB C 63.10 0.112 1 1109 122 SER HA H 4.55 0.015 1 1110 122 SER HB2 H 3.98 0.017 2 1111 122 SER H H 8.99 0.008 1 1112 122 SER N N 117.69 0.048 1 1113 123 ASP CA C 54.03 0.130 1 1114 123 ASP CB C 40.57 0.122 1 1115 123 ASP HA H 5.00 0.017 1 1116 123 ASP HB2 H 2.80 0.006 2 1117 123 ASP H H 8.48 0.007 1 1118 123 ASP N N 120.19 0.079 1 1119 124 GLY CA C 46.52 0.228 1 1120 124 GLY HA2 H 3.97 0.030 2 1121 124 GLY HA3 H 4.14 0.041 2 1122 124 GLY H H 8.28 0.007 1 1123 124 GLY N N 105.88 0.056 1 1124 125 PHE CA C 64.96 0.094 1 1125 125 PHE CB C 36.37 0.144 1 1126 125 PHE CD2 C 130.97 0.064 2 1127 125 PHE CE2 C 132.78 0.000 2 1128 125 PHE HA H 4.19 0.012 1 1129 125 PHE HB2 H 2.78 0.008 2 1130 125 PHE HB3 H 3.53 0.014 2 1131 125 PHE HD2 H 7.23 0.016 3 1132 125 PHE HE2 H 7.11 0.024 3 1133 125 PHE H H 8.80 0.011 1 1134 125 PHE N N 120.12 0.064 1 1135 126 PRO CA C 66.69 0.103 1 1136 126 PRO CB C 30.85 0.153 1 1137 126 PRO CD C 50.26 0.070 1 1138 126 PRO HA H 4.37 0.015 1 1139 126 PRO HB2 H 2.08 0.009 2 1140 126 PRO HB3 H 2.49 0.009 2 1141 126 PRO HD2 H 3.91 0.010 2 1142 126 PRO HG2 H 1.03 0.014 2 1143 127 THR CA C 66.02 0.071 1 1144 127 THR CB C 68.31 0.190 1 1145 127 THR CG2 C 21.77 0.162 1 1146 127 THR HA H 4.09 0.013 1 1147 127 THR HB H 4.17 0.024 1 1148 127 THR HG2 H 1.30 0.009 1 1149 127 THR H H 7.78 0.010 1 1150 127 THR N N 114.62 0.066 1 1151 128 MET CA C 59.52 0.089 1 1152 128 MET CB C 32.43 0.196 1 1153 128 MET CE C 15.94 0.246 1 1154 128 MET CG C 30.43 0.019 1 1155 128 MET HA H 3.96 0.024 1 1156 128 MET HB2 H 1.80 0.000 2 1157 128 MET HB3 H 2.35 0.003 2 1158 128 MET HE H 2.06 0.010 1 1159 128 MET HG2 H 2.37 0.014 2 1160 128 MET HG3 H 2.12 0.023 2 1161 128 MET H H 8.00 0.011 1 1162 128 MET N N 123.39 0.039 1 1163 129 PHE CA C 62.94 0.068 1 1164 129 PHE CB C 40.41 0.096 1 1165 129 PHE CD2 C 132.31 0.250 2 1166 129 PHE HA H 3.55 0.010 1 1167 129 PHE HB2 H 2.92 0.008 2 1168 129 PHE HB3 H 3.32 0.009 2 1169 129 PHE HD2 H 7.21 0.037 3 1170 129 PHE HE2 H 7.02 0.006 3 1171 129 PHE H H 8.38 0.010 1 1172 129 PHE HZ H 7.32 0.014 1 1173 129 PHE N N 117.98 0.076 1 1174 130 ALA CA C 55.17 0.085 1 1175 130 ALA CB C 18.25 0.133 1 1176 130 ALA HA H 4.19 0.010 1 1177 130 ALA HB H 1.66 0.012 1 1178 130 ALA H H 8.42 0.009 1 1179 130 ALA N N 121.35 0.058 1 1180 131 SER CA C 61.62 0.144 1 1181 131 SER CB C 63.06 0.124 1 1182 131 SER HA H 4.20 0.071 1 1183 131 SER HB2 H 4.02 0.091 2 1184 131 SER H H 8.59 0.014 1 1185 131 SER N N 113.88 0.059 1 1186 132 ILE CA C 65.60 0.078 1 1187 132 ILE CB C 38.32 0.096 1 1188 132 ILE CD1 C 15.40 0.070 2 1189 132 ILE CG1 C 28.68 0.112 2 1190 132 ILE CG2 C 20.95 0.059 2 1191 132 ILE HA H 3.67 0.018 1 1192 132 ILE HB H 1.37 0.008 1 1193 132 ILE HD1 H 0.67 0.013 1 1194 132 ILE HG12 H 0.58 0.015 2 1195 132 ILE HG13 H 1.97 0.020 2 1196 132 ILE HG2 H 0.58 0.020 1 1197 132 ILE H H 7.97 0.014 1 1198 132 ILE N N 119.53 0.050 1 1199 133 SER CA C 62.23 0.171 1 1200 133 SER CB C 62.57 0.073 1 1201 133 SER HA H 3.84 0.017 1 1202 133 SER HB2 H 3.71 0.022 2 1203 133 SER H H 8.28 0.009 1 1204 133 SER N N 112.29 0.067 1 1205 134 LYS CA C 58.64 0.123 1 1206 134 LYS CB C 32.42 0.112 1 1207 134 LYS CD C 29.11 0.027 1 1208 134 LYS CE C 42.00 0.019 1 1209 134 LYS CG C 24.80 0.095 1 1210 134 LYS HA H 4.19 0.012 1 1211 134 LYS HB2 H 1.98 0.037 2 1212 134 LYS HB3 H 2.03 0.003 2 1213 134 LYS HD2 H 1.77 0.019 2 1214 134 LYS HE2 H 3.07 0.014 2 1215 134 LYS HG2 H 1.60 0.010 2 1216 134 LYS H H 8.06 0.017 1 1217 134 LYS N N 118.85 0.062 1 1218 135 GLU CA C 54.20 0.078 1 1219 135 GLU CB C 28.80 0.119 1 1220 135 GLU CG C 33.57 0.029 1 1221 135 GLU HA H 4.69 0.008 1 1222 135 GLU HB2 H 1.69 0.011 2 1223 135 GLU HB3 H 1.91 0.008 2 1224 135 GLU HG2 H 1.92 0.012 2 1225 135 GLU H H 7.25 0.013 1 1226 135 GLU N N 116.22 0.045 1 1227 136 MET CA C 58.18 0.099 1 1228 136 MET CB C 29.05 0.093 1 1229 136 MET CE C 17.38 0.039 1 1230 136 MET CG C 28.66 0.095 1 1231 136 MET HA H 4.86 0.020 1 1232 136 MET HE H 2.24 0.003 1 1233 136 MET HG2 H 2.45 0.012 2 1234 136 MET HG3 H 2.35 0.000 2 1235 136 MET H H 7.79 0.009 1 1236 136 MET N N 119.52 0.073 1 1237 137 LYS CA C 62.03 0.058 1 1238 137 LYS CB C 28.94 0.081 1 1239 137 LYS CG C 26.15 0.070 1 1240 137 LYS HA H 4.29 0.015 1 1241 137 LYS HB2 H 2.10 0.006 2 1242 137 LYS HB3 H 1.98 0.003 2 1243 137 LYS HG2 H 1.53 0.006 2 1244 137 LYS HG3 H 1.50 0.011 2 1245 137 LYS H H 9.44 0.006 1 1246 137 LYS N N 117.69 0.059 1 1247 138 PRO CA C 66.47 0.130 1 1248 138 PRO CB C 30.62 0.129 1 1249 138 PRO CD C 49.73 0.095 1 1250 138 PRO CG C 27.70 0.086 1 1251 138 PRO HA H 4.33 0.009 1 1252 138 PRO HB2 H 2.02 0.000 2 1253 138 PRO HB3 H 2.36 0.015 2 1254 138 PRO HD2 H 3.73 0.018 2 1255 138 PRO HG2 H 2.02 0.020 2 1256 138 PRO HG3 H 2.32 0.004 2 1257 139 PHE CA C 61.88 0.175 1 1258 139 PHE CB C 38.98 0.180 1 1259 139 PHE CZ C 129.38 0.183 1 1260 139 PHE HA H 4.36 0.011 1 1261 139 PHE HB2 H 3.47 0.015 2 1262 139 PHE HB3 H 3.64 0.017 2 1263 139 PHE HD2 H 7.74 0.019 3 1264 139 PHE HE2 H 7.01 0.045 3 1265 139 PHE H H 8.46 0.008 1 1266 139 PHE HZ H 6.67 0.009 1 1267 139 PHE N N 118.83 0.069 1 1268 140 LEU CA C 57.79 0.100 1 1269 140 LEU CB C 42.47 0.083 1 1270 140 LEU CD1 C 23.16 0.232 2 1271 140 LEU CD2 C 27.00 0.053 2 1272 140 LEU CG C 26.49 0.067 1 1273 140 LEU HA H 3.89 0.010 1 1274 140 LEU HB2 H 1.44 0.012 2 1275 140 LEU HB3 H 2.15 0.011 2 1276 140 LEU HD1 H 1.09 0.026 2 1277 140 LEU HD2 H 1.05 0.010 2 1278 140 LEU HG H 2.59 0.022 1 1279 140 LEU H H 8.86 0.008 1 1280 140 LEU N N 119.10 0.073 1 1281 141 THR CA C 65.81 0.143 1 1282 141 THR CB C 68.78 0.124 1 1283 141 THR CG2 C 20.99 0.042 1 1284 141 THR HA H 4.03 0.023 1 1285 141 THR HB H 4.25 0.010 1 1286 141 THR HG2 H 1.26 0.007 1 1287 141 THR H H 8.48 0.009 1 1288 141 THR N N 114.24 0.088 1 1289 142 GLU CA C 58.39 0.103 1 1290 142 GLU CB C 28.60 0.217 1 1291 142 GLU CG C 34.23 0.194 1 1292 142 GLU HA H 3.94 0.009 1 1293 142 GLU HB2 H 1.65 0.010 2 1294 142 GLU HB3 H 2.01 0.046 2 1295 142 GLU HG2 H 1.83 0.015 2 1296 142 GLU HG3 H 1.90 0.014 2 1297 142 GLU H H 8.67 0.010 1 1298 142 GLU N N 123.56 0.098 1 1299 143 HIS CA C 55.60 0.110 1 1300 143 HIS CB C 28.64 0.117 1 1301 143 HIS CD2 C 120.92 0.128 2 1302 143 HIS CE1 C 137.98 0.181 2 1303 143 HIS HA H 4.68 0.014 1 1304 143 HIS HB2 H 2.23 0.014 2 1305 143 HIS HB3 H 3.33 0.012 2 1306 143 HIS HD2 H 6.53 0.052 2 1307 143 HIS HE2 H 8.38 0.017 2 1308 143 HIS H H 6.88 0.023 1 1309 143 HIS N N 110.89 0.109 1 1310 144 GLY CA C 46.80 0.101 1 1311 144 GLY HA2 H 4.04 0.047 2 1312 144 GLY HA3 H 3.99 0.038 2 1313 144 GLY H H 7.70 0.010 1 1314 144 GLY N N 107.83 0.064 1 1315 145 LEU CA C 55.82 0.242 1 1316 145 LEU CB C 42.82 0.084 1 1317 145 LEU CD1 C 23.00 0.124 2 1318 145 LEU CD2 C 26.09 0.064 2 1319 145 LEU CG C 26.11 0.000 1 1320 145 LEU HA H 4.18 0.014 1 1321 145 LEU HB2 H 1.62 0.022 2 1322 145 LEU HB3 H 1.88 0.011 2 1323 145 LEU HD1 H 0.83 0.013 2 1324 145 LEU HD2 H 0.87 0.015 2 1325 145 LEU HG H 1.57 0.016 2 1326 145 LEU H H 8.27 0.011 1 1327 145 LEU N N 118.29 0.065 1 1328 146 ILE CA C 61.22 0.181 1 1329 146 ILE CB C 40.62 0.064 1 1330 146 ILE CD1 C 13.36 0.258 2 1331 146 ILE CG2 C 18.31 0.055 2 1332 146 ILE HA H 4.20 0.011 1 1333 146 ILE HB H 1.91 0.010 1 1334 146 ILE HD1 H 0.88 0.008 1 1335 146 ILE HG12 H 1.34 0.022 2 1336 146 ILE HG2 H 0.87 0.011 1 1337 146 ILE H H 6.99 0.010 1 1338 146 ILE N N 116.28 0.045 1 stop_ save_