data_6953 #Corrected using PDB structure: 2FJ3A # #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 # 34 L HA 4.31 3.16 # 49 H HA 4.90 3.96 # 63 M HA 3.65 4.37 # 72 Y HA 4.84 3.96 # 97 T HA 4.15 5.04 # 99 T HA 4.16 5.25 #115 M HA 3.41 4.62 #126 Q HA 3.65 4.36 #127 Y HA 2.91 3.95 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 99 T CB 68.80 76.43 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 37 Y C 175.27 169.47 # 44 S C 174.05 167.56 # 71 Y C 104.07 174.78 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 49 H N 121.55 109.31 # 72 Y N 110.66 121.37 # 98 V N 121.82 111.68 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.03 -0.65 -0.33 -0.40 -0.54 -0.13 # #bmr6953.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6953.str file): #HA CA CB CO N HN #N/A -0.49 -0.49 -0.40 -0.54 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.20 +/-0.19 +/-0.16 +/-0.36 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.581 0.949 0.992 0.254 0.581 0.381 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.183 1.047 0.949 0.807 1.785 0.367 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution of rabbit Prion Protein (91-228) ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li J. . . 2 Lin D. H. . stop_ _BMRB_accession_number 6953 _BMRB_flat_file_name bmr6953.str _Entry_type new _Submission_date 2006-01-27 _Accession_date 2006-01-27 _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' 800 '13C chemical shifts' 532 '15N chemical shifts' 156 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; 1H, 13C and 15N resonance assignments of rabbit prion protein (91-228) ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 17415669 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li J. . . 2 Mei F. H. . 3 Xiao G. F. . 4 Lin D. H. . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume 38 _Journal_issue 2 _Page_first 181 _Page_last 181 _Year 2007 loop_ _Keyword "prion protein" "membrane protein" stop_ save_ ################################## # Molecular system description # ################################## save_system _Saveframe_category molecular_system _Mol_system_name "Major prion protein" _Abbreviation_common "Major prion protein" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "Major prion protein" $entity stop_ _System_physical_state ? _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 2FJ3 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Major prion protein" _Name_variant . _Abbreviation_common "Major prion protein" _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 138 _Mol_residue_sequence ; QGGTHNQWGKPSKPKTSMKH VAGAAAAGAVVGGLGGYMLG SAMSRPLIHFGNDYEDRYYR ENMYRYPNQVYYRPVDQYSN QNSFVHDCVNITVKQHTVTT TTKGENFTETDIKIMERVVE QMCITQYQQESQAAYQRA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 91 GLN 2 92 GLY 3 93 GLY 4 94 THR 5 95 HIS 6 96 ASN 7 97 GLN 8 98 TRP 9 99 GLY 10 100 LYS 11 101 PRO 12 102 SER 13 103 LYS 14 104 PRO 15 105 LYS 16 106 THR 17 107 SER 18 108 MET 19 109 LYS 20 110 HIS 21 111 VAL 22 112 ALA 23 113 GLY 24 114 ALA 25 115 ALA 26 116 ALA 27 117 ALA 28 118 GLY 29 119 ALA 30 120 VAL 31 121 VAL 32 122 GLY 33 123 GLY 34 124 LEU 35 125 GLY 36 126 GLY 37 127 TYR 38 128 MET 39 129 LEU 40 130 GLY 41 131 SER 42 132 ALA 43 133 MET 44 134 SER 45 135 ARG 46 136 PRO 47 137 LEU 48 138 ILE 49 139 HIS 50 140 PHE 51 141 GLY 52 142 ASN 53 143 ASP 54 144 TYR 55 145 GLU 56 146 ASP 57 147 ARG 58 148 TYR 59 149 TYR 60 150 ARG 61 151 GLU 62 152 ASN 63 153 MET 64 154 TYR 65 155 ARG 66 156 TYR 67 157 PRO 68 158 ASN 69 159 GLN 70 160 VAL 71 161 TYR 72 162 TYR 73 163 ARG 74 164 PRO 75 165 VAL 76 166 ASP 77 167 GLN 78 168 TYR 79 169 SER 80 170 ASN 81 171 GLN 82 172 ASN 83 173 SER 84 174 PHE 85 175 VAL 86 176 HIS 87 177 ASP 88 178 CYS 89 179 VAL 90 180 ASN 91 181 ILE 92 182 THR 93 183 VAL 94 184 LYS 95 185 GLN 96 186 HIS 97 187 THR 98 188 VAL 99 189 THR 100 190 THR 101 191 THR 102 192 THR 103 193 LYS 104 194 GLY 105 195 GLU 106 196 ASN 107 197 PHE 108 198 THR 109 199 GLU 110 200 THR 111 201 ASP 112 202 ILE 113 203 LYS 114 204 ILE 115 205 MET 116 206 GLU 117 207 ARG 118 208 VAL 119 209 VAL 120 210 GLU 121 211 GLN 122 212 MET 123 213 CYS 124 214 ILE 125 215 THR 126 216 GLN 127 217 TYR 128 218 GLN 129 219 GLN 130 220 GLU 131 221 SER 132 222 GLN 133 223 ALA 134 224 ALA 135 225 TYR 136 226 GLN 137 227 ARG 138 228 ALA stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide "Major prion protein" 88 CYS SG "Major prion protein" 123 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity Rabbit 9986 Eukaryota Metazoa Oryctolagus cuniculus 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 $entity "recombiant technology" . . . . . 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 _Isotopic_labeling $entity 1 mM "[U-15N; U-13C]" "acetate buffer" 20 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Task processing stop_ _Details Delaglio save_ save_aria _Saveframe_category software _Name aria _Version 1.2 loop_ _Task "structure solution" "refinement" stop_ _Details Nigles 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 ; HNCA-J 3D 13C-separated NOESY 3D 15N-separated NOESY HNHA ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 . n/a temperature 298 . K 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 . H 1 . ppm . . . . . . . . N 15 . ppm . . . . . . . . C 13 . ppm . . . . . . . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 "Major prion protein" 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 GLN HA H 4.42 0.003 . 2 1 GLN HB2 H 2.05 0.023 . 3 1 GLN HB3 H 2.05 0.023 . 4 1 GLN HG2 H 2.40 0.013 . 5 1 GLN HG3 H 2.40 0.013 . 6 1 GLN HE21 H 6.87 0.001 . 7 1 GLN HE22 H 7.52 0.001 . 8 1 GLN C C 175.69 0.000 . 9 1 GLN CA C 55.66 0.026 . 10 1 GLN CB C 29.24 0.114 . 11 1 GLN CG C 33.19 0.063 . 12 1 GLN NE2 N 111.85 0.082 . 13 2 GLY H H 8.61 0.001 . 14 2 GLY HA2 H 4.00 0.006 . 15 2 GLY HA3 H 4.00 0.006 . 16 2 GLY C C 174.11 0.036 . 17 2 GLY CA C 44.83 0.034 . 18 2 GLY N N 110.90 0.019 . 19 3 GLY H H 8.31 0.002 . 20 3 GLY HA2 H 4.01 0.005 . 21 3 GLY HA3 H 4.01 0.005 . 22 3 GLY C C 174.08 0.041 . 23 3 GLY CA C 44.84 0.128 . 24 3 GLY N N 108.09 0.038 . 25 4 THR H H 8.11 0.009 . 26 4 THR HA H 4.30 0.007 . 27 4 THR HB H 4.17 0.005 . 28 4 THR HG2 H 1.15 0.014 . 29 4 THR C C 174.21 0.054 . 30 4 THR CA C 61.51 0.160 . 31 4 THR CB C 69.40 0.140 . 32 4 THR CG2 C 21.18 0.213 . 33 4 THR N N 112.69 0.018 . 34 5 HIS H H 8.56 0.002 . 35 5 HIS HA H 4.62 0.034 . 36 5 HIS HB2 H 3.09 0.019 . 37 5 HIS HB3 H 3.16 0.034 . 38 5 HIS HD2 H 7.10 0.000 . 39 5 HIS C C 173.90 0.054 . 40 5 HIS CA C 55.18 0.356 . 41 5 HIS CB C 29.16 0.302 . 42 5 HIS N N 120.20 0.076 . 43 6 ASN H H 8.39 0.002 . 44 6 ASN HA H 4.58 0.015 . 45 6 ASN HB2 H 2.65 0.005 . 46 6 ASN HB3 H 2.65 0.005 . 47 6 ASN HD21 H 6.88 0.007 . 48 6 ASN HD22 H 7.50 0.002 . 49 6 ASN C C 174.75 0.043 . 50 6 ASN CA C 52.87 0.117 . 51 6 ASN CB C 38.40 0.167 . 52 6 ASN N N 119.39 0.022 . 53 6 ASN ND2 N 112.22 0.120 . 54 7 GLN H H 8.36 0.001 . 55 7 GLN HA H 4.22 0.007 . 56 7 GLN HB2 H 1.87 0.014 . 57 7 GLN HB3 H 1.81 0.008 . 58 7 GLN HG2 H 2.10 0.013 . 59 7 GLN HG3 H 2.06 0.004 . 60 7 GLN HE21 H 6.80 0.002 . 61 7 GLN HE22 H 7.34 0.002 . 62 7 GLN C C 175.25 0.026 . 63 7 GLN CA C 55.69 0.144 . 64 7 GLN CB C 28.75 0.176 . 65 7 GLN CG C 33.05 0.111 . 66 7 GLN N N 120.19 0.020 . 67 7 GLN NE2 N 111.71 0.070 . 68 8 TRP H H 8.12 0.001 . 69 8 TRP HA H 4.71 0.016 . 70 8 TRP HB2 H 3.22 0.002 . 71 8 TRP HB3 H 3.36 0.002 . 72 8 TRP HD1 H 7.64 0.000 . 73 8 TRP HE1 H 10.09 0.000 . 74 8 TRP HE3 H 7.24 0.000 . 75 8 TRP HZ3 H 6.63 0.000 . 76 8 TRP C C 176.29 0.020 . 77 8 TRP CA C 56.85 0.179 . 78 8 TRP CB C 29.32 0.057 . 79 8 TRP N N 121.29 0.024 . 80 8 TRP NE1 N 129.18 0.000 . 81 9 GLY H H 8.18 0.002 . 82 9 GLY HA2 H 3.85 0.004 . 83 9 GLY HA3 H 3.85 0.004 . 84 9 GLY C C 173.20 0.045 . 85 9 GLY CA C 44.73 0.056 . 86 9 GLY N N 109.72 0.020 . 87 10 LYS H H 8.04 0.001 . 88 10 LYS HA H 4.61 0.008 . 89 10 LYS HB2 H 1.81 0.012 . 90 10 LYS HB3 H 1.70 0.016 . 91 10 LYS HG2 H 1.46 0.005 . 92 10 LYS HG3 H 1.46 0.005 . 93 10 LYS HD2 H 1.70 0.016 . 94 10 LYS HD3 H 1.70 0.016 . 95 10 LYS HE2 H 3.00 0.002 . 96 10 LYS HE3 H 3.00 0.002 . 97 10 LYS C C 174.23 0.000 . 98 10 LYS CA C 53.85 0.209 . 99 10 LYS CB C 32.37 0.159 . 100 10 LYS CG C 24.62 0.039 . 101 10 LYS CD C 28.58 0.000 . 102 10 LYS CE C 41.47 0.005 . 103 10 LYS N N 121.27 0.022 . 104 11 PRO HA H 4.46 0.010 . 105 11 PRO HB2 H 1.91 0.013 . 106 11 PRO HB3 H 2.30 0.008 . 107 11 PRO HG2 H 2.02 0.011 . 108 11 PRO HG3 H 2.02 0.011 . 109 11 PRO HD2 H 3.83 0.005 . 110 11 PRO HD3 H 3.64 0.010 . 111 11 PRO C C 176.57 0.000 . 112 11 PRO CA C 62.71 0.193 . 113 11 PRO CB C 31.85 0.216 . 114 11 PRO CG C 27.13 0.251 . 115 11 PRO CD C 50.40 0.210 . 116 12 SER H H 8.43 0.001 . 117 12 SER HA H 4.43 0.010 . 118 12 SER HB2 H 3.84 0.004 . 119 12 SER HB3 H 3.84 0.004 . 120 12 SER C C 173.75 0.000 . 121 12 SER CA C 57.80 0.252 . 122 12 SER CB C 63.55 0.134 . 123 12 SER N N 116.45 0.024 . 124 13 LYS H H 8.32 0.001 . 125 13 LYS HA H 4.62 0.009 . 126 13 LYS HB2 H 1.76 0.020 . 127 13 LYS HB3 H 1.82 0.007 . 128 13 LYS HG2 H 1.46 0.006 . 129 13 LYS HG3 H 1.46 0.006 . 130 13 LYS HD2 H 1.70 0.013 . 131 13 LYS HD3 H 1.70 0.013 . 132 13 LYS HE2 H 2.99 0.019 . 133 13 LYS HE3 H 2.99 0.019 . 134 13 LYS C C 174.10 0.000 . 135 13 LYS CA C 53.88 0.154 . 136 13 LYS CB C 32.34 0.211 . 137 13 LYS CG C 24.22 0.183 . 138 13 LYS CD C 28.83 0.269 . 139 13 LYS CE C 41.51 0.156 . 140 13 LYS N N 123.69 0.018 . 141 14 PRO HA H 4.41 0.017 . 142 14 PRO HB2 H 2.30 0.009 . 143 14 PRO HB3 H 1.91 0.010 . 144 14 PRO HG2 H 2.02 0.008 . 145 14 PRO HG3 H 2.02 0.008 . 146 14 PRO HD2 H 3.83 0.009 . 147 14 PRO HD3 H 3.64 0.007 . 148 14 PRO CA C 62.80 0.388 . 149 14 PRO CB C 31.96 0.302 . 150 14 PRO CG C 27.19 0.246 . 151 14 PRO CD C 50.57 0.129 . 152 15 LYS H H 8.53 0.001 . 153 15 LYS HA H 4.34 0.008 . 154 15 LYS HB2 H 1.79 0.019 . 155 15 LYS HB3 H 1.84 0.022 . 156 15 LYS HG2 H 1.49 0.000 . 157 15 LYS HG3 H 1.36 0.025 . 158 15 LYS HD2 H 1.70 0.017 . 159 15 LYS HD3 H 1.70 0.017 . 160 15 LYS HE2 H 3.02 0.003 . 161 15 LYS HE3 H 3.02 0.003 . 162 15 LYS C C 176.54 0.010 . 163 15 LYS CA C 56.10 0.121 . 164 15 LYS CB C 32.53 0.161 . 165 15 LYS CG C 24.45 0.199 . 166 15 LYS CD C 28.42 0.123 . 167 15 LYS CE C 41.39 0.066 . 168 15 LYS N N 121.73 0.021 . 169 16 THR H H 8.13 0.002 . 170 16 THR HA H 4.38 0.030 . 171 16 THR HB H 4.20 0.015 . 172 16 THR HG1 H 1.21 0.005 . 173 16 THR HG2 H 1.22 0.016 . 174 16 THR C C 173.96 0.045 . 175 16 THR CA C 61.23 0.111 . 176 16 THR CB C 69.61 0.167 . 177 16 THR CG2 C 21.25 0.225 . 178 16 THR N N 115.02 0.022 . 179 17 SER H H 8.38 0.002 . 180 17 SER HA H 4.48 0.006 . 181 17 SER HB2 H 3.86 0.012 . 182 17 SER HB3 H 4.02 0.010 . 183 17 SER C C 173.98 0.000 . 184 17 SER CA C 57.70 0.126 . 185 17 SER CB C 63.55 0.192 . 186 17 SER N N 117.78 0.022 . 187 18 MET H H 8.41 0.001 . 188 18 MET HA H 4.48 0.006 . 189 18 MET HB2 H 2.04 0.015 . 190 18 MET HB3 H 1.98 0.004 . 191 18 MET HG2 H 2.55 0.011 . 192 18 MET HG3 H 2.52 0.002 . 193 18 MET HE H 2.09 0.001 . 194 18 MET C C 175.58 0.021 . 195 18 MET CA C 55.01 0.133 . 196 18 MET CB C 32.59 0.182 . 197 18 MET CG C 31.51 0.121 . 198 18 MET CE C 16.92 0.002 . 199 18 MET N N 122.38 0.023 . 200 19 LYS H H 8.29 0.001 . 201 19 LYS HA H 4.27 0.008 . 202 19 LYS HB2 H 1.73 0.010 . 203 19 LYS HB3 H 1.73 0.010 . 204 19 LYS HG2 H 1.38 0.026 . 205 19 LYS HG3 H 1.42 0.000 . 206 19 LYS HD2 H 1.65 0.010 . 207 19 LYS HD3 H 1.65 0.010 . 208 19 LYS HE2 H 2.96 0.021 . 209 19 LYS HE3 H 2.96 0.021 . 210 19 LYS C C 175.74 0.029 . 211 19 LYS CA C 55.94 0.210 . 212 19 LYS CB C 32.75 0.206 . 213 19 LYS CG C 24.61 0.308 . 214 19 LYS CD C 28.51 0.208 . 215 19 LYS CE C 41.39 0.060 . 216 19 LYS N N 122.30 0.030 . 217 20 HIS H H 8.56 0.005 . 218 20 HIS HA H 4.68 0.026 . 219 20 HIS HB2 H 3.11 0.019 . 220 20 HIS HB3 H 3.16 0.016 . 221 20 HIS HD1 H 7.10 0.007 . 222 20 HIS C C 174.35 0.584 . 223 20 HIS CA C 55.14 0.322 . 224 20 HIS CB C 29.50 0.242 . 225 20 HIS N N 120.38 0.038 . 226 21 VAL H H 8.21 0.003 . 227 21 VAL HA H 4.09 0.014 . 228 21 VAL HB H 2.03 0.011 . 229 21 VAL HG1 H 0.90 0.014 . 230 21 VAL HG2 H 1.00 0.000 . 231 21 VAL C C 175.13 0.009 . 232 21 VAL CA C 61.56 0.100 . 233 21 VAL CB C 32.58 0.154 . 234 21 VAL CG1 C 20.62 0.156 . 235 21 VAL N N 122.44 0.023 . 236 22 ALA H H 8.47 0.002 . 237 22 ALA HA H 4.31 0.013 . 238 22 ALA HB H 1.39 0.018 . 239 22 ALA C C 177.65 0.005 . 240 22 ALA CA C 52.22 0.119 . 241 22 ALA CB C 19.10 0.168 . 242 22 ALA N N 127.91 0.021 . 243 23 GLY H H 8.35 0.034 . 244 23 GLY HA2 H 3.94 0.007 . 245 23 GLY HA3 H 3.94 0.007 . 246 23 GLY C C 173.51 0.047 . 247 23 GLY CA C 44.80 0.154 . 248 23 GLY N N 108.06 0.318 . 249 24 ALA H H 8.15 0.001 . 250 24 ALA HA H 4.29 0.004 . 251 24 ALA HB H 1.39 0.011 . 252 24 ALA C C 177.28 0.000 . 253 24 ALA CA C 52.12 0.141 . 254 24 ALA CB C 18.92 0.215 . 255 24 ALA N N 123.41 0.015 . 256 25 ALA H H 8.29 0.001 . 257 25 ALA HA H 4.28 0.003 . 258 25 ALA HB H 1.38 0.000 . 259 25 ALA C C 177.23 0.000 . 260 25 ALA CA C 52.21 0.180 . 261 25 ALA CB C 18.98 0.000 . 262 25 ALA N N 122.92 0.011 . 263 26 ALA H H 8.21 0.000 . 264 26 ALA HA H 4.28 0.005 . 265 26 ALA HB H 1.38 0.002 . 266 26 ALA C C 177.17 0.000 . 267 26 ALA CA C 52.21 0.205 . 268 26 ALA CB C 19.03 0.000 . 269 26 ALA N N 122.94 0.000 . 270 27 ALA H H 8.22 0.006 . 271 27 ALA HA H 4.29 0.005 . 272 27 ALA HB H 1.39 0.009 . 273 27 ALA C C 177.85 0.015 . 274 27 ALA CA C 52.27 0.115 . 275 27 ALA CB C 19.03 0.115 . 276 27 ALA N N 122.91 0.019 . 277 28 GLY H H 8.29 0.019 . 278 28 GLY HA2 H 3.93 0.008 . 279 28 GLY HA3 H 3.93 0.008 . 280 28 GLY C C 173.38 0.044 . 281 28 GLY CA C 44.81 0.090 . 282 28 GLY N N 107.54 0.186 . 283 29 ALA H H 8.05 0.001 . 284 29 ALA HA H 4.35 0.006 . 285 29 ALA HB H 1.36 0.010 . 286 29 ALA C C 177.20 0.037 . 287 29 ALA CA C 51.98 0.120 . 288 29 ALA CB C 19.29 0.129 . 289 29 ALA N N 123.09 0.020 . 290 30 VAL H H 8.12 0.002 . 291 30 VAL HA H 4.13 0.009 . 292 30 VAL HB H 2.02 0.009 . 293 30 VAL HG1 H 0.96 0.000 . 294 30 VAL HG2 H 0.89 0.017 . 295 30 VAL C C 175.97 0.018 . 296 30 VAL CA C 61.80 0.169 . 297 30 VAL CB C 32.43 0.210 . 298 30 VAL CG2 C 20.33 0.000 . 299 30 VAL CG1 C 21.07 0.116 . 300 30 VAL N N 119.16 0.041 . 301 31 VAL H H 8.26 0.002 . 302 31 VAL HA H 4.08 0.008 . 303 31 VAL HB H 2.03 0.019 . 304 31 VAL HG1 H 0.90 0.015 . 305 31 VAL C C 176.22 0.033 . 306 31 VAL CA C 62.14 0.184 . 307 31 VAL CB C 32.41 0.144 . 308 31 VAL CG1 C 20.52 0.093 . 309 31 VAL N N 124.17 0.029 . 310 32 GLY H H 8.53 0.005 . 311 32 GLY C C 174.30 0.033 . 312 32 GLY CA C 45.02 0.122 . 313 32 GLY N N 112.67 0.022 . 314 33 GLY H H 8.25 0.004 . 315 33 GLY HA2 H 3.96 0.009 . 316 33 GLY HA3 H 3.96 0.009 . 317 33 GLY C C 174.05 0.051 . 318 33 GLY CA C 45.04 0.110 . 319 33 GLY N N 107.93 0.017 . 320 34 LEU H H 8.21 0.002 . 321 34 LEU HA H 4.34 0.007 . 322 34 LEU HB2 H 1.56 0.019 . 323 34 LEU HB3 H 1.60 0.018 . 324 34 LEU HG H 1.48 0.014 . 325 34 LEU HD1 H 0.64 0.016 . 326 34 LEU HD2 H 0.54 0.011 . 327 34 LEU C C 177.64 0.005 . 328 34 LEU CA C 54.72 0.162 . 329 34 LEU CB C 42.17 0.238 . 330 34 LEU CG C 26.58 0.246 . 331 34 LEU CD1 C 24.42 0.247 . 332 34 LEU CD2 C 23.26 0.252 . 333 34 LEU N N 121.11 0.019 . 334 35 GLY H H 8.52 0.004 . 335 35 GLY HA2 H 3.88 0.022 . 336 35 GLY C C 174.49 0.030 . 337 35 GLY CA C 46.09 0.189 . 338 35 GLY N N 109.26 0.031 . 339 36 GLY H H 8.37 0.007 . 340 36 GLY HA2 H 3.79 0.011 . 341 36 GLY HA3 H 3.92 0.014 . 342 36 GLY C C 173.62 0.028 . 343 36 GLY CA C 44.94 0.208 . 344 36 GLY N N 108.80 0.043 . 345 37 TYR H H 7.81 0.007 . 346 37 TYR HA H 4.42 0.010 . 347 37 TYR HB2 H 2.87 0.018 . 348 37 TYR HB3 H 2.94 0.016 . 349 37 TYR HD1 H 6.85 0.012 . 350 37 TYR HD2 H 6.97 0.013 . 351 37 TYR HE2 H 8.30 0.083 . 352 37 TYR HH H 8.59 0.000 . 353 37 TYR C C 175.27 0.000 . 354 37 TYR CA C 58.20 0.243 . 355 37 TYR CB C 39.96 0.237 . 356 37 TYR N N 117.54 0.043 . 357 38 MET H H 9.11 0.006 . 358 38 MET HA H 4.51 0.020 . 359 38 MET HB2 H 1.60 0.018 . 360 38 MET HB3 H 1.03 0.026 . 361 38 MET HG2 H 2.22 0.013 . 362 38 MET HG3 H 2.16 0.014 . 363 38 MET HE H 1.97 0.008 . 364 38 MET C C 172.71 0.041 . 365 38 MET CA C 53.53 0.168 . 366 38 MET CB C 34.15 0.284 . 367 38 MET CG C 31.56 0.288 . 368 38 MET CE C 17.08 0.020 . 369 38 MET N N 120.98 0.035 . 370 39 LEU H H 8.04 0.006 . 371 39 LEU HA H 4.53 0.017 . 372 39 LEU HB2 H 1.69 0.274 . 373 39 LEU HB3 H 1.32 0.687 . 374 39 LEU HG H 1.40 0.014 . 375 39 LEU HD1 H 0.63 0.074 . 376 39 LEU HD2 H 0.01 0.008 . 377 39 LEU C C 177.76 0.000 . 378 39 LEU CA C 53.26 0.206 . 379 39 LEU CB C 43.38 0.261 . 380 39 LEU CG C 25.69 0.180 . 381 39 LEU CD1 C 25.60 0.211 . 382 39 LEU CD2 C 21.64 0.209 . 383 39 LEU N N 120.94 0.031 . 384 40 GLY H H 9.35 0.008 . 385 40 GLY HA2 H 4.43 0.015 . 386 40 GLY HA3 H 4.45 0.000 . 387 40 GLY C C 172.56 0.040 . 388 40 GLY CA C 44.85 0.120 . 389 40 GLY N N 114.53 0.043 . 390 41 SER H H 8.35 0.008 . 391 41 SER HA H 4.41 0.005 . 392 41 SER HB2 H 3.95 0.023 . 393 41 SER HB3 H 3.90 0.006 . 394 41 SER C C 174.13 0.000 . 395 41 SER CA C 58.23 0.140 . 396 41 SER CB C 63.68 0.133 . 397 41 SER N N 113.14 0.025 . 398 42 ALA H H 8.61 0.003 . 399 42 ALA HA H 4.39 0.008 . 400 42 ALA HB H 1.27 0.016 . 401 42 ALA C C 177.20 0.004 . 402 42 ALA CA C 52.71 0.194 . 403 42 ALA CB C 18.22 0.209 . 404 42 ALA N N 124.40 0.029 . 405 43 MET H H 8.82 0.005 . 406 43 MET HA H 4.74 0.010 . 407 43 MET HB2 H 2.08 0.014 . 408 43 MET HB3 H 1.97 0.014 . 409 43 MET HG2 H 2.53 0.016 . 410 43 MET HG3 H 2.46 0.010 . 411 43 MET HE H 1.90 0.009 . 412 43 MET C C 175.46 0.000 . 413 43 MET CA C 53.71 0.179 . 414 43 MET CB C 36.51 0.141 . 415 43 MET CG C 31.14 0.188 . 416 43 MET CE C 16.64 0.006 . 417 43 MET N N 121.28 0.040 . 418 44 SER H H 8.44 0.003 . 419 44 SER HA H 4.35 0.009 . 420 44 SER HB2 H 3.75 0.004 . 421 44 SER HB3 H 3.80 0.017 . 422 44 SER C C 174.05 0.000 . 423 44 SER CA C 58.36 0.192 . 424 44 SER CB C 62.78 0.144 . 425 44 SER N N 115.88 0.078 . 426 45 ARG H H 8.60 0.006 . 427 45 ARG HA H 4.39 0.015 . 428 45 ARG HB2 H 1.86 0.015 . 429 45 ARG HB3 H 1.86 0.015 . 430 45 ARG HG2 H 1.69 0.012 . 431 45 ARG HG3 H 1.63 0.000 . 432 45 ARG HD2 H 3.05 0.023 . 433 45 ARG HD3 H 3.14 0.016 . 434 45 ARG HE H 8.61 0.000 . 435 45 ARG C C 174.61 0.000 . 436 45 ARG CA C 54.79 0.142 . 437 45 ARG CB C 28.76 0.054 . 438 45 ARG CG C 26.88 0.023 . 439 45 ARG CD C 43.74 0.269 . 440 45 ARG N N 125.63 0.063 . 441 45 ARG NE N 88.07 0.000 . 442 46 PRO HA H 4.40 0.021 . 443 46 PRO HB2 H 2.25 0.030 . 444 46 PRO HB3 H 1.89 0.015 . 445 46 PRO HG2 H 1.76 0.019 . 446 46 PRO HG3 H 2.04 0.016 . 447 46 PRO HD2 H 3.86 0.025 . 448 46 PRO HD3 H 3.64 0.008 . 449 46 PRO C C 175.83 0.000 . 450 46 PRO CA C 62.31 0.204 . 451 46 PRO CB C 32.15 0.167 . 452 46 PRO CG C 27.45 0.222 . 453 46 PRO CD C 50.62 0.068 . 454 47 LEU H H 8.67 0.005 . 455 47 LEU HA H 4.56 0.006 . 456 47 LEU HB2 H 1.66 0.014 . 457 47 LEU HB3 H 1.56 0.031 . 458 47 LEU HG H 1.61 0.012 . 459 47 LEU HD1 H 0.94 0.012 . 460 47 LEU HD2 H 0.88 0.008 . 461 47 LEU C C 175.63 0.000 . 462 47 LEU CA C 54.10 0.169 . 463 47 LEU CB C 39.87 0.220 . 464 47 LEU CG C 26.70 0.312 . 465 47 LEU CD1 C 24.32 0.183 . 466 47 LEU CD2 C 23.36 0.220 . 467 47 LEU N N 124.59 0.031 . 468 48 ILE H H 6.98 0.004 . 469 48 ILE HA H 3.94 0.015 . 470 48 ILE HB H 1.18 0.009 . 471 48 ILE HG12 H 0.71 0.016 . 472 48 ILE HG13 H 0.89 0.018 . 473 48 ILE HG2 H 0.05 0.009 . 474 48 ILE HD1 H 0.41 0.009 . 475 48 ILE C C 173.42 0.045 . 476 48 ILE CA C 59.21 0.178 . 477 48 ILE CB C 39.39 0.255 . 478 48 ILE CG1 C 26.42 0.298 . 479 48 ILE CG2 C 16.73 0.264 . 480 48 ILE CD1 C 12.91 0.295 . 481 48 ILE N N 121.87 0.033 . 482 49 HIS H H 8.30 0.003 . 483 49 HIS HA H 4.94 0.005 . 484 49 HIS HB2 H 3.29 0.008 . 485 49 HIS HB3 H 2.98 0.008 . 486 49 HIS HD1 H 12.48 0.002 . 487 49 HIS HD2 H 7.40 0.012 . 488 49 HIS HE1 H 7.17 0.000 . 489 49 HIS HE2 H 6.58 0.003 . 490 49 HIS C C 174.29 0.000 . 491 49 HIS CA C 53.86 0.189 . 492 49 HIS CB C 29.26 0.273 . 493 49 HIS N N 121.55 0.068 . 494 50 PHE H H 10.33 0.014 . 495 50 PHE HA H 4.23 0.019 . 496 50 PHE HB2 H 3.36 0.009 . 497 50 PHE HB3 H 2.86 0.015 . 498 50 PHE HD1 H 7.38 0.004 . 499 50 PHE HD2 H 7.38 0.004 . 500 50 PHE HE2 H 6.93 0.012 . 501 50 PHE HZ H 7.28 0.009 . 502 50 PHE C C 176.60 0.000 . 503 50 PHE CA C 59.59 0.162 . 504 50 PHE CB C 40.10 0.220 . 505 50 PHE N N 124.74 0.041 . 506 51 GLY H H 9.02 0.007 . 507 51 GLY HA2 H 4.12 0.008 . 508 51 GLY HA3 H 3.74 0.011 . 509 51 GLY C C 172.91 0.051 . 510 51 GLY CA C 45.37 0.130 . 511 51 GLY N N 108.34 0.044 . 512 52 ASN H H 7.25 0.008 . 513 52 ASN HA H 4.86 0.019 . 514 52 ASN HB2 H 2.81 0.014 . 515 52 ASN HB3 H 2.83 0.013 . 516 52 ASN HD21 H 7.54 0.010 . 517 52 ASN HD22 H 6.82 0.000 . 518 52 ASN C C 173.86 0.036 . 519 52 ASN CA C 52.27 0.148 . 520 52 ASN CB C 41.16 0.182 . 521 52 ASN N N 114.10 0.047 . 522 52 ASN ND2 N 112.65 0.037 . 523 53 ASP H H 8.96 0.007 . 524 53 ASP HA H 4.43 0.009 . 525 53 ASP HB2 H 2.94 0.020 . 526 53 ASP HB3 H 2.74 0.023 . 527 53 ASP C C 177.29 0.000 . 528 53 ASP CA C 57.52 0.200 . 529 53 ASP CB C 40.87 0.239 . 530 53 ASP N N 123.14 0.095 . 531 54 TYR H H 8.36 0.002 . 532 54 TYR HA H 4.22 0.019 . 533 54 TYR HB2 H 3.24 0.007 . 534 54 TYR HB3 H 3.05 0.008 . 535 54 TYR HD1 H 7.08 0.017 . 536 54 TYR HD2 H 7.08 0.017 . 537 54 TYR HE1 H 6.69 0.009 . 538 54 TYR C C 177.65 0.000 . 539 54 TYR CA C 61.34 0.238 . 540 54 TYR CB C 37.45 0.153 . 541 54 TYR N N 119.69 0.082 . 542 55 GLU H H 8.32 0.007 . 543 55 GLU HA H 3.54 0.016 . 544 55 GLU HB2 H 1.89 0.016 . 545 55 GLU HB3 H 1.38 0.007 . 546 55 GLU HG2 H 2.48 0.014 . 547 55 GLU HG3 H 1.85 0.008 . 548 55 GLU C C 177.53 0.007 . 549 55 GLU CA C 59.65 0.226 . 550 55 GLU CB C 29.53 0.134 . 551 55 GLU CG C 38.02 0.244 . 552 55 GLU N N 119.13 0.028 . 553 56 ASP H H 8.02 0.010 . 554 56 ASP HA H 4.68 0.008 . 555 56 ASP HB2 H 2.94 0.018 . 556 56 ASP HB3 H 2.73 0.013 . 557 56 ASP C C 178.67 0.000 . 558 56 ASP CA C 58.44 0.222 . 559 56 ASP CB C 40.80 0.220 . 560 56 ASP N N 117.80 0.053 . 561 57 ARG H H 8.08 0.008 . 562 57 ARG HA H 4.01 0.015 . 563 57 ARG HB2 H 1.92 0.011 . 564 57 ARG HB3 H 1.83 0.002 . 565 57 ARG HG2 H 1.74 0.014 . 566 57 ARG HG3 H 1.54 0.020 . 567 57 ARG HD2 H 3.22 0.011 . 568 57 ARG HD3 H 3.18 0.015 . 569 57 ARG HE H 7.24 0.076 . 570 57 ARG C C 177.27 0.001 . 571 57 ARG CA C 59.24 0.262 . 572 57 ARG CB C 29.65 0.202 . 573 57 ARG CG C 27.35 0.300 . 574 57 ARG CD C 43.08 0.250 . 575 57 ARG N N 119.61 0.045 . 576 57 ARG NE N 87.33 8.697 . 577 58 TYR H H 8.44 0.005 . 578 58 TYR HA H 3.85 0.012 . 579 58 TYR HB2 H 2.77 0.027 . 580 58 TYR HB3 H 2.58 0.017 . 581 58 TYR HD1 H 6.88 0.000 . 582 58 TYR HD2 H 6.86 0.010 . 583 58 TYR HE1 H 6.90 0.020 . 584 58 TYR C C 179.29 0.000 . 585 58 TYR CA C 61.86 0.170 . 586 58 TYR CB C 38.35 0.256 . 587 58 TYR N N 120.73 0.055 . 588 59 TYR H H 8.83 0.009 . 589 59 TYR HA H 4.25 0.024 . 590 59 TYR HB2 H 3.23 0.009 . 591 59 TYR HB3 H 3.05 0.002 . 592 59 TYR HD1 H 6.96 0.007 . 593 59 TYR HD2 H 6.71 0.016 . 594 59 TYR HE1 H 7.01 0.000 . 595 59 TYR HE2 H 7.34 0.002 . 596 59 TYR HH H 6.94 0.017 . 597 59 TYR C C 176.09 0.000 . 598 59 TYR CA C 61.30 0.292 . 599 59 TYR CB C 37.97 0.217 . 600 59 TYR N N 118.86 0.034 . 601 60 ARG H H 7.65 0.006 . 602 60 ARG HA H 3.68 0.007 . 603 60 ARG HB2 H 1.94 0.014 . 604 60 ARG HB3 H 2.18 0.007 . 605 60 ARG HG2 H 1.92 0.008 . 606 60 ARG HG3 H 1.67 0.013 . 607 60 ARG HD2 H 3.27 0.019 . 608 60 ARG HD3 H 3.21 0.006 . 609 60 ARG HE H 7.44 0.001 . 610 60 ARG C C 178.68 0.020 . 611 60 ARG CA C 59.59 0.205 . 612 60 ARG CB C 29.47 0.204 . 613 60 ARG CG C 27.88 0.328 . 614 60 ARG CD C 43.01 0.241 . 615 60 ARG N N 116.25 0.050 . 616 60 ARG NE N 85.24 0.093 . 617 61 GLU H H 7.96 0.008 . 618 61 GLU HA H 4.08 0.018 . 619 61 GLU HB2 H 1.98 0.008 . 620 61 GLU HB3 H 2.24 0.006 . 621 61 GLU HG2 H 2.19 0.009 . 622 61 GLU HG3 H 2.41 0.030 . 623 61 GLU C C 177.11 0.014 . 624 61 GLU CA C 57.39 0.146 . 625 61 GLU CB C 29.66 0.174 . 626 61 GLU CG C 36.25 0.361 . 627 61 GLU N N 115.14 0.035 . 628 62 ASN H H 7.56 0.012 . 629 62 ASN HA H 4.60 0.018 . 630 62 ASN HB2 H 2.34 0.019 . 631 62 ASN HB3 H 2.27 0.015 . 632 62 ASN HD21 H 6.76 0.013 . 633 62 ASN HD22 H 6.56 0.022 . 634 62 ASN C C 174.98 0.041 . 635 62 ASN CA C 54.27 0.247 . 636 62 ASN CB C 40.80 0.267 . 637 62 ASN N N 114.80 0.082 . 638 62 ASN ND2 N 116.93 0.073 . 639 63 MET H H 7.51 0.008 . 640 63 MET HA H 3.69 0.009 . 641 63 MET HB2 H 1.71 0.010 . 642 63 MET HB3 H 1.89 0.012 . 643 63 MET HG2 H 2.58 0.003 . 644 63 MET HG3 H 2.14 0.012 . 645 63 MET HE H 1.83 0.007 . 646 63 MET C C 175.98 0.022 . 647 63 MET CA C 59.56 0.186 . 648 63 MET CB C 32.20 0.093 . 649 63 MET CG C 30.91 0.498 . 650 63 MET CE C 16.69 0.021 . 651 63 MET N N 118.35 0.053 . 652 64 TYR H H 7.63 0.004 . 653 64 TYR HA H 4.24 0.015 . 654 64 TYR HB2 H 3.04 0.022 . 655 64 TYR HB3 H 2.96 0.013 . 656 64 TYR HD1 H 7.08 0.007 . 657 64 TYR HD2 H 7.08 0.007 . 658 64 TYR HE1 H 6.92 0.024 . 659 64 TYR HE2 H 7.33 0.000 . 660 64 TYR C C 175.82 0.269 . 661 64 TYR CA C 58.96 0.196 . 662 64 TYR CB C 36.25 0.093 . 663 64 TYR CD1 C 130.88 0.000 . 664 64 TYR CD2 C 130.88 0.000 . 665 64 TYR N N 114.16 0.060 . 666 65 ARG H H 7.61 0.003 . 667 65 ARG HA H 4.04 0.023 . 668 65 ARG HB2 H 1.82 0.011 . 669 65 ARG HB3 H 1.94 0.015 . 670 65 ARG HG2 H 1.28 0.026 . 671 65 ARG HG3 H 1.55 0.027 . 672 65 ARG HD2 H 3.09 0.028 . 673 65 ARG HD3 H 3.21 0.009 . 674 65 ARG HE H 6.89 0.011 . 675 65 ARG C C 176.20 0.000 . 676 65 ARG CA C 56.28 0.206 . 677 65 ARG CB C 30.44 0.116 . 678 65 ARG CG C 27.07 0.073 . 679 65 ARG CD C 43.96 0.318 . 680 65 ARG N N 118.29 0.056 . 681 65 ARG NE N 85.69 0.017 . 682 66 TYR H H 7.34 0.009 . 683 66 TYR HA H 4.99 0.063 . 684 66 TYR HB2 H 3.21 0.028 . 685 66 TYR HB3 H 3.05 0.032 . 686 66 TYR HD1 H 7.04 0.019 . 687 66 TYR HD2 H 7.33 0.000 . 688 66 TYR HE1 H 7.83 0.018 . 689 66 TYR HE2 H 7.02 0.004 . 690 66 TYR C C 172.57 0.000 . 691 66 TYR CA C 53.56 0.172 . 692 66 TYR CB C 35.61 0.230 . 693 66 TYR N N 119.34 0.077 . 694 67 PRO HA H 4.41 0.021 . 695 67 PRO HB2 H 2.30 0.012 . 696 67 PRO HB3 H 1.91 0.013 . 697 67 PRO HG2 H 1.76 0.018 . 698 67 PRO HG3 H 2.04 0.012 . 699 67 PRO HD2 H 3.64 0.009 . 700 67 PRO HD3 H 3.83 0.011 . 701 67 PRO C C 174.69 0.000 . 702 67 PRO CA C 63.15 0.200 . 703 67 PRO CB C 32.13 0.101 . 704 67 PRO CG C 27.53 0.191 . 705 67 PRO CD C 50.47 0.217 . 706 68 ASN H H 8.51 0.012 . 707 68 ASN HA H 4.72 0.012 . 708 68 ASN HB2 H 2.44 0.017 . 709 68 ASN HB3 H 3.65 0.017 . 710 68 ASN HD21 H 6.87 0.003 . 711 68 ASN HD22 H 7.50 0.000 . 712 68 ASN C C 172.51 0.000 . 713 68 ASN CA C 51.66 0.210 . 714 68 ASN CB C 38.16 0.295 . 715 68 ASN N N 115.37 0.045 . 716 68 ASN ND2 N 112.18 0.027 . 717 69 GLN H H 7.20 0.006 . 718 69 GLN HA H 4.58 0.015 . 719 69 GLN HB2 H 2.00 0.015 . 720 69 GLN HB3 H 2.15 0.010 . 721 69 GLN HG2 H 2.38 0.013 . 722 69 GLN HG3 H 2.38 0.013 . 723 69 GLN HE21 H 6.78 0.008 . 724 69 GLN HE22 H 7.33 0.000 . 725 69 GLN C C 174.71 0.020 . 726 69 GLN CA C 53.94 0.182 . 727 69 GLN CB C 33.94 0.232 . 728 69 GLN CG C 33.02 0.044 . 729 69 GLN N N 113.69 0.070 . 730 69 GLN NE2 N 110.49 0.210 . 731 70 VAL H H 8.51 0.008 . 732 70 VAL HA H 4.93 0.011 . 733 70 VAL HB H 2.61 0.008 . 734 70 VAL HG1 H 0.94 0.010 . 735 70 VAL HG2 H 0.76 0.012 . 736 70 VAL C C 173.66 0.000 . 737 70 VAL CA C 58.45 0.180 . 738 70 VAL CB C 33.58 0.259 . 739 70 VAL CG1 C 23.61 0.157 . 740 70 VAL CG2 C 18.34 0.213 . 741 70 VAL N N 112.33 0.058 . 742 71 TYR H H 8.43 0.006 . 743 71 TYR HA H 5.59 0.017 . 744 71 TYR HB2 H 2.60 0.008 . 745 71 TYR HB3 H 2.58 0.015 . 746 71 TYR HD1 H 6.91 0.019 . 747 71 TYR HD2 H 6.68 0.100 . 748 71 TYR HE1 H 6.35 0.007 . 749 71 TYR HE2 H 6.86 0.015 . 750 71 TYR HH H 8.59 0.000 . 751 71 TYR C C 104.07 70.236 . 752 71 TYR CA C 56.93 0.179 . 753 71 TYR CB C 41.88 0.170 . 754 71 TYR N N 120.60 0.085 . 755 72 TYR H H 8.58 0.007 . 756 72 TYR HA H 4.87 0.011 . 757 72 TYR HB2 H 2.89 0.015 . 758 72 TYR HB3 H 2.71 0.017 . 759 72 TYR HD1 H 7.20 0.010 . 760 72 TYR HE1 H 6.50 0.013 . 761 72 TYR HE2 H 6.68 0.003 . 762 72 TYR C C 173.34 0.000 . 763 72 TYR CA C 55.90 0.140 . 764 72 TYR CB C 39.86 0.147 . 765 72 TYR N N 110.66 0.060 . 766 73 ARG H H 7.93 0.014 . 767 73 ARG HA H 4.63 0.016 . 768 73 ARG HB2 H 1.82 0.004 . 769 73 ARG HB3 H 2.00 0.004 . 770 73 ARG HG2 H 1.69 0.009 . 771 73 ARG HG3 H 1.65 0.007 . 772 73 ARG HD2 H 3.39 0.004 . 773 73 ARG HD3 H 3.00 0.002 . 774 73 ARG C C 172.11 0.000 . 775 73 ARG CA C 53.63 0.117 . 776 73 ARG CB C 30.89 0.114 . 777 73 ARG CG C 26.91 0.000 . 778 73 ARG CD C 41.95 0.035 . 779 73 ARG N N 120.05 0.058 . 780 74 PRO HA H 4.60 0.009 . 781 74 PRO HB2 H 2.01 0.011 . 782 74 PRO HB3 H 2.48 0.013 . 783 74 PRO HG2 H 2.08 0.012 . 784 74 PRO HG3 H 2.08 0.012 . 785 74 PRO HD2 H 3.43 0.010 . 786 74 PRO HD3 H 3.67 0.009 . 787 74 PRO C C 178.11 0.000 . 788 74 PRO CA C 63.40 0.189 . 789 74 PRO CB C 32.61 0.083 . 790 74 PRO CD C 50.13 0.062 . 791 75 VAL H H 8.59 0.006 . 792 75 VAL HA H 4.32 0.010 . 793 75 VAL HB H 2.12 0.012 . 794 75 VAL HG1 H 0.86 0.015 . 795 75 VAL HG2 H 0.95 0.011 . 796 75 VAL C C 176.41 0.017 . 797 75 VAL CA C 62.25 10.006 . 798 75 VAL CB C 32.26 0.120 . 799 75 VAL CG1 C 21.27 0.001 . 800 75 VAL CG2 C 21.28 0.198 . 801 75 VAL N N 118.10 0.063 . 802 76 ASP H H 8.27 0.004 . 803 76 ASP HA H 4.60 0.014 . 804 76 ASP HB2 H 2.91 0.014 . 805 76 ASP HB3 H 2.69 0.013 . 806 76 ASP C C 176.72 0.000 . 807 76 ASP CA C 54.39 0.175 . 808 76 ASP CB C 39.54 0.216 . 809 76 ASP N N 116.88 0.061 . 810 77 GLN H H 8.25 0.006 . 811 77 GLN HA H 4.11 0.007 . 812 77 GLN HB2 H 1.93 0.009 . 813 77 GLN HB3 H 1.71 0.012 . 814 77 GLN HG2 H 2.25 0.008 . 815 77 GLN HG3 H 2.22 0.005 . 816 77 GLN HE21 H 6.78 0.000 . 817 77 GLN HE22 H 7.32 0.006 . 818 77 GLN C C 174.38 0.000 . 819 77 GLN CA C 55.53 0.172 . 820 77 GLN CB C 27.13 0.000 . 821 77 GLN CG C 34.10 0.251 . 822 77 GLN N N 116.97 0.029 . 823 77 GLN NE2 N 110.53 0.210 . 824 78 TYR H H 7.88 0.004 . 825 78 TYR HA H 4.92 0.008 . 826 78 TYR HB2 H 3.42 0.009 . 827 78 TYR HB3 H 3.02 0.009 . 828 78 TYR HD1 H 7.38 0.006 . 829 78 TYR HD2 H 7.19 0.001 . 830 78 TYR HE2 H 6.98 0.000 . 831 78 TYR C C 175.79 0.014 . 832 78 TYR CA C 56.81 0.159 . 833 78 TYR CB C 41.92 0.221 . 834 78 TYR N N 116.72 0.043 . 835 79 SER H H 9.21 0.006 . 836 79 SER HA H 4.55 0.010 . 837 79 SER HB2 H 4.01 0.013 . 838 79 SER HB3 H 4.01 0.013 . 839 79 SER C C 173.83 0.000 . 840 79 SER CA C 58.69 0.185 . 841 79 SER CB C 63.76 0.146 . 842 79 SER N N 114.70 0.032 . 843 80 ASN H H 7.55 0.010 . 844 80 ASN HA H 4.76 0.020 . 845 80 ASN HB2 H 3.23 0.008 . 846 80 ASN HB3 H 3.03 0.012 . 847 80 ASN HD21 H 6.81 0.006 . 848 80 ASN HD22 H 7.54 0.000 . 849 80 ASN C C 173.26 0.078 . 850 80 ASN CA C 51.90 0.120 . 851 80 ASN CB C 40.05 0.106 . 852 80 ASN N N 113.13 0.045 . 853 80 ASN ND2 N 112.70 0.051 . 854 81 GLN H H 8.62 0.005 . 855 81 GLN HA H 3.75 0.007 . 856 81 GLN HB2 H 2.34 0.000 . 857 81 GLN HB3 H 2.09 0.000 . 858 81 GLN HG2 H 2.49 0.018 . 859 81 GLN HG3 H 2.72 0.009 . 860 81 GLN HE21 H 6.79 0.009 . 861 81 GLN HE22 H 7.41 0.019 . 862 81 GLN C C 176.64 0.000 . 863 81 GLN CA C 58.77 0.212 . 864 81 GLN CB C 29.34 0.023 . 865 81 GLN CG C 33.50 0.272 . 866 81 GLN N N 119.07 0.024 . 867 81 GLN NE2 N 110.89 0.097 . 868 82 ASN H H 8.51 0.004 . 869 82 ASN HA H 4.23 0.010 . 870 82 ASN HB2 H 2.76 0.022 . 871 82 ASN HB3 H 2.69 0.020 . 872 82 ASN HD21 H 7.61 0.012 . 873 82 ASN HD22 H 6.93 0.013 . 874 82 ASN C C 177.68 0.024 . 875 82 ASN CA C 56.31 0.171 . 876 82 ASN CB C 37.27 0.191 . 877 82 ASN N N 116.71 0.034 . 878 82 ASN ND2 N 111.96 0.061 . 879 83 SER H H 8.41 0.005 . 880 83 SER HA H 4.30 0.006 . 881 83 SER HB2 H 4.17 0.016 . 882 83 SER HB3 H 4.18 0.000 . 883 83 SER C C 175.91 0.000 . 884 83 SER CA C 61.34 0.168 . 885 83 SER CB C 62.74 0.118 . 886 83 SER N N 115.09 0.063 . 887 84 PHE H H 7.09 0.006 . 888 84 PHE HA H 4.18 0.021 . 889 84 PHE HB2 H 2.71 0.012 . 890 84 PHE HB3 H 2.90 0.009 . 891 84 PHE HE1 H 7.19 0.005 . 892 84 PHE HZ H 6.69 0.014 . 893 84 PHE C C 176.89 0.000 . 894 84 PHE CA C 60.43 0.033 . 895 84 PHE CB C 38.92 0.533 . 896 84 PHE N N 122.92 0.034 . 897 85 VAL H H 8.90 0.006 . 898 85 VAL HA H 3.40 0.012 . 899 85 VAL HB H 2.20 0.013 . 900 85 VAL HG1 H 1.05 0.012 . 901 85 VAL HG2 H 1.07 0.019 . 902 85 VAL C C 176.35 0.002 . 903 85 VAL CA C 67.30 0.226 . 904 85 VAL CB C 31.84 0.099 . 905 85 VAL CG1 C 21.97 0.230 . 906 85 VAL CG2 C 24.76 0.230 . 907 85 VAL N N 119.73 0.050 . 908 86 HIS H H 8.37 0.009 . 909 86 HIS HA H 4.30 0.008 . 910 86 HIS HB2 H 3.33 0.015 . 911 86 HIS HB3 H 3.33 0.015 . 912 86 HIS HD1 H 7.35 0.000 . 913 86 HIS HD2 H 8.17 0.013 . 914 86 HIS HE1 H 7.20 0.000 . 915 86 HIS HE2 H 8.12 0.000 . 916 86 HIS C C 176.61 0.007 . 917 86 HIS CA C 59.13 0.225 . 918 86 HIS CB C 28.24 0.233 . 919 86 HIS N N 116.09 0.055 . 920 87 ASP H H 7.36 0.009 . 921 87 ASP HA H 4.58 0.013 . 922 87 ASP HB2 H 2.99 0.012 . 923 87 ASP HB3 H 2.96 0.005 . 924 87 ASP C C 175.46 0.000 . 925 87 ASP CA C 56.91 0.190 . 926 87 ASP CB C 41.13 0.229 . 927 87 ASP N N 118.00 0.058 . 928 88 CYS H H 8.13 0.010 . 929 88 CYS HA H 4.69 0.012 . 930 88 CYS HB2 H 2.85 0.011 . 931 88 CYS HB3 H 3.19 0.019 . 932 88 CYS C C 177.09 0.000 . 933 88 CYS CA C 58.50 0.196 . 934 88 CYS CB C 40.96 0.198 . 935 88 CYS N N 118.82 0.080 . 936 89 VAL H H 9.22 0.011 . 937 89 VAL HA H 3.68 0.013 . 938 89 VAL HB H 2.14 0.013 . 939 89 VAL HG1 H 1.06 0.012 . 940 89 VAL HG2 H 0.95 0.010 . 941 89 VAL C C 176.72 0.003 . 942 89 VAL CA C 65.93 0.271 . 943 89 VAL CB C 31.78 0.178 . 944 89 VAL CG2 C 21.31 0.000 . 945 89 VAL CG1 C 21.98 0.175 . 946 89 VAL N N 123.64 0.076 . 947 90 ASN H H 7.63 0.005 . 948 90 ASN HA H 4.31 0.011 . 949 90 ASN HB2 H 2.85 0.013 . 950 90 ASN HB3 H 2.81 0.016 . 951 90 ASN HD21 H 6.76 0.007 . 952 90 ASN HD22 H 7.64 0.006 . 953 90 ASN C C 177.97 0.022 . 954 90 ASN CA C 56.43 0.163 . 955 90 ASN CB C 38.69 0.195 . 956 90 ASN N N 116.16 0.034 . 957 90 ASN ND2 N 111.75 0.277 . 958 91 ILE H H 8.66 0.006 . 959 91 ILE HA H 3.77 0.015 . 960 91 ILE HB H 1.62 0.014 . 961 91 ILE HG12 H 0.86 0.023 . 962 91 ILE HG13 H 1.00 0.016 . 963 91 ILE HG2 H 0.25 0.011 . 964 91 ILE HD1 H 0.41 0.024 . 965 91 ILE CA C 61.83 0.208 . 966 91 ILE CB C 36.27 0.214 . 967 91 ILE CG1 C 27.28 0.281 . 968 91 ILE CG2 C 18.17 0.250 . 969 91 ILE CD1 C 10.72 0.278 . 970 91 ILE N N 117.57 0.044 . 971 92 THR H H 8.10 0.009 . 972 92 THR HA H 4.09 0.018 . 973 92 THR HB H 4.50 0.017 . 974 92 THR HG1 H 1.49 0.011 . 975 92 THR C C 177.19 0.000 . 976 92 THR CA C 68.45 0.218 . 977 92 THR CB C 68.40 0.122 . 978 92 THR CG2 C 22.17 0.165 . 979 92 THR N N 117.54 0.073 . 980 93 VAL H H 8.80 0.005 . 981 93 VAL HA H 3.61 0.014 . 982 93 VAL HB H 2.30 0.016 . 983 93 VAL HG1 H 1.04 0.014 . 984 93 VAL HG2 H 0.97 0.013 . 985 93 VAL C C 178.41 0.021 . 986 93 VAL CA C 67.48 0.224 . 987 93 VAL CB C 31.32 0.281 . 988 93 VAL CG1 C 23.62 0.210 . 989 93 VAL CG2 C 20.61 0.019 . 990 93 VAL N N 120.37 0.028 . 991 94 LYS H H 7.89 0.006 . 992 94 LYS HA H 4.07 0.011 . 993 94 LYS HB2 H 1.94 0.011 . 994 94 LYS HB3 H 1.96 0.011 . 995 94 LYS HG2 H 1.51 0.018 . 996 94 LYS HG3 H 1.42 0.012 . 997 94 LYS HD2 H 1.65 0.014 . 998 94 LYS HD3 H 1.65 0.014 . 999 94 LYS HE2 H 2.93 0.015 . 1000 94 LYS HE3 H 2.93 0.015 . 1001 94 LYS C C 178.56 0.044 . 1002 94 LYS CA C 54.83 12.128 . 1003 94 LYS CB C 32.07 0.070 . 1004 94 LYS CG C 24.99 0.204 . 1005 94 LYS CD C 28.95 0.084 . 1006 94 LYS CE C 41.63 0.279 . 1007 94 LYS N N 121.02 0.034 . 1008 95 GLN H H 8.40 0.018 . 1009 95 GLN HA H 4.02 0.019 . 1010 95 GLN HB2 H 2.15 0.014 . 1011 95 GLN HB3 H 2.15 0.014 . 1012 95 GLN HG2 H 2.35 0.015 . 1013 95 GLN HG3 H 2.50 0.010 . 1014 95 GLN HE21 H 7.34 0.018 . 1015 95 GLN HE22 H 6.79 0.012 . 1016 95 GLN C C 177.88 0.017 . 1017 95 GLN CA C 57.39 0.178 . 1018 95 GLN CB C 28.11 0.160 . 1019 95 GLN CG C 33.80 0.000 . 1020 95 GLN N N 116.27 0.051 . 1021 95 GLN NE2 N 110.24 0.043 . 1022 96 HIS H H 8.20 0.006 . 1023 96 HIS HA H 4.58 0.019 . 1024 96 HIS HB2 H 3.15 0.006 . 1025 96 HIS HB3 H 3.38 0.022 . 1026 96 HIS HD2 H 6.77 0.000 . 1027 96 HIS C C 177.02 0.000 . 1028 96 HIS CA C 59.32 0.565 . 1029 96 HIS CB C 31.54 0.491 . 1030 96 HIS N N 117.56 0.043 . 1031 97 THR H H 8.19 0.020 . 1032 97 THR HA H 4.18 0.010 . 1033 97 THR HB H 4.27 0.022 . 1034 97 THR HG2 H 1.30 0.013 . 1035 97 THR C C 175.67 0.000 . 1036 97 THR CA C 64.66 0.234 . 1037 97 THR CB C 68.78 0.205 . 1038 97 THR CG2 C 21.61 0.112 . 1039 97 THR N N 112.69 0.054 . 1040 98 VAL H H 8.02 0.009 . 1041 98 VAL HA H 4.04 0.024 . 1042 98 VAL HB H 2.21 0.011 . 1043 98 VAL HG1 H 1.22 0.002 . 1044 98 VAL HG2 H 0.75 0.007 . 1045 98 VAL C C 177.57 0.011 . 1046 98 VAL CA C 64.93 0.178 . 1047 98 VAL CB C 31.71 0.113 . 1048 98 VAL CG1 C 21.31 0.015 . 1049 98 VAL CG2 C 23.24 0.024 . 1050 98 VAL N N 121.82 0.059 . 1051 99 THR H H 8.13 0.010 . 1052 99 THR HA H 4.20 0.015 . 1053 99 THR HB H 4.29 0.073 . 1054 99 THR HG2 H 1.29 0.015 . 1055 99 THR C C 175.71 0.002 . 1056 99 THR CA C 64.06 0.069 . 1057 99 THR CB C 68.64 0.114 . 1058 99 THR CG2 C 21.68 0.084 . 1059 99 THR N N 115.11 0.056 . 1060 100 THR H H 7.99 0.002 . 1061 100 THR HA H 4.15 0.022 . 1062 100 THR HB H 4.44 0.008 . 1063 100 THR HG2 H 0.93 0.027 . 1064 100 THR C C 175.89 0.013 . 1065 100 THR CA C 63.95 0.005 . 1066 100 THR CB C 68.55 0.105 . 1067 100 THR CG2 C 21.49 0.000 . 1068 100 THR N N 114.58 0.025 . 1069 101 THR H H 8.16 0.005 . 1070 101 THR HA H 4.39 0.015 . 1071 101 THR HB H 4.37 0.012 . 1072 101 THR HG2 H 1.33 0.017 . 1073 101 THR C C 176.80 0.021 . 1074 101 THR CA C 64.36 0.301 . 1075 101 THR CB C 68.69 0.207 . 1076 101 THR CG2 C 21.46 0.136 . 1077 101 THR N N 116.14 0.092 . 1078 102 THR H H 7.98 0.008 . 1079 102 THR HA H 4.22 0.015 . 1080 102 THR HB H 4.31 0.040 . 1081 102 THR HG2 H 1.30 0.019 . 1082 102 THR C C 174.73 0.039 . 1083 102 THR CA C 63.80 0.117 . 1084 102 THR CB C 68.65 0.217 . 1085 102 THR CG2 C 21.67 0.025 . 1086 102 THR N N 115.93 0.028 . 1087 103 LYS H H 7.75 0.030 . 1088 103 LYS HA H 4.37 0.023 . 1089 103 LYS HB2 H 2.00 0.012 . 1090 103 LYS HB3 H 1.86 0.019 . 1091 103 LYS HG2 H 1.50 0.013 . 1092 103 LYS HG3 H 1.65 0.001 . 1093 103 LYS HD2 H 1.70 0.020 . 1094 103 LYS HD3 H 1.70 0.020 . 1095 103 LYS HE2 H 2.94 0.030 . 1096 103 LYS HE3 H 2.94 0.030 . 1097 103 LYS C C 176.41 0.008 . 1098 103 LYS CA C 56.14 0.124 . 1099 103 LYS CB C 32.38 0.153 . 1100 103 LYS CG C 24.86 0.303 . 1101 103 LYS CD C 28.54 0.249 . 1102 103 LYS CE C 41.73 0.200 . 1103 103 LYS N N 120.19 0.109 . 1104 104 GLY H H 8.04 0.015 . 1105 104 GLY HA2 H 4.11 0.008 . 1106 104 GLY HA3 H 3.83 0.006 . 1107 104 GLY C C 173.83 0.026 . 1108 104 GLY CA C 45.10 0.027 . 1109 104 GLY N N 108.06 0.099 . 1110 105 GLU H H 7.67 0.021 . 1111 105 GLU HA H 4.29 0.010 . 1112 105 GLU HB2 H 1.64 0.018 . 1113 105 GLU HB3 H 1.62 0.010 . 1114 105 GLU HG2 H 2.07 0.019 . 1115 105 GLU HG3 H 1.95 0.006 . 1116 105 GLU C C 174.73 0.036 . 1117 105 GLU CA C 55.35 0.174 . 1118 105 GLU CB C 30.84 0.293 . 1119 105 GLU CG C 35.72 0.278 . 1120 105 GLU N N 119.55 0.025 . 1121 106 ASN H H 8.45 0.004 . 1122 106 ASN HA H 4.71 0.013 . 1123 106 ASN HB2 H 2.66 0.011 . 1124 106 ASN HB3 H 2.62 0.011 . 1125 106 ASN HD21 H 7.54 0.000 . 1126 106 ASN HD22 H 6.82 0.000 . 1127 106 ASN C C 173.72 0.052 . 1128 106 ASN CA C 52.48 0.114 . 1129 106 ASN CB C 40.52 0.384 . 1130 106 ASN N N 119.07 0.095 . 1131 106 ASN ND2 N 112.66 0.033 . 1132 107 PHE H H 8.58 0.007 . 1133 107 PHE HA H 5.27 0.071 . 1134 107 PHE HB2 H 3.20 0.008 . 1135 107 PHE HB3 H 2.97 0.015 . 1136 107 PHE HD1 H 7.36 0.012 . 1137 107 PHE HD2 H 7.49 0.010 . 1138 107 PHE HE1 H 6.91 0.007 . 1139 107 PHE HE2 H 6.65 0.014 . 1140 107 PHE C C 176.21 0.022 . 1141 107 PHE CA C 56.39 0.165 . 1142 107 PHE CB C 40.31 0.261 . 1143 107 PHE N N 121.37 0.036 . 1144 108 THR H H 9.58 0.012 . 1145 108 THR HA H 4.64 0.014 . 1146 108 THR HB H 4.83 0.020 . 1147 108 THR HG2 H 1.43 0.009 . 1148 108 THR C C 174.99 0.000 . 1149 108 THR CA C 60.21 0.232 . 1150 108 THR CB C 71.79 0.191 . 1151 108 THR CG2 C 21.45 0.226 . 1152 108 THR N N 115.32 0.047 . 1153 109 GLU H H 9.07 0.007 . 1154 109 GLU HA H 4.05 0.009 . 1155 109 GLU HB2 H 1.97 0.003 . 1156 109 GLU HB3 H 2.10 0.011 . 1157 109 GLU HG2 H 2.39 0.008 . 1158 109 GLU HG3 H 2.33 0.020 . 1159 109 GLU C C 178.65 0.007 . 1160 109 GLU CA C 59.76 0.218 . 1161 109 GLU CB C 28.83 0.140 . 1162 109 GLU CG C 36.21 0.255 . 1163 109 GLU N N 119.18 0.026 . 1164 110 THR H H 7.91 0.005 . 1165 110 THR HA H 3.80 0.014 . 1166 110 THR HB H 3.72 0.014 . 1167 110 THR HG2 H 0.64 0.016 . 1168 110 THR C C 174.88 0.000 . 1169 110 THR CA C 66.47 0.182 . 1170 110 THR CB C 68.36 0.153 . 1171 110 THR CG2 C 20.51 0.027 . 1172 110 THR N N 115.79 0.022 . 1173 111 ASP H H 7.48 0.004 . 1174 111 ASP HA H 4.53 0.015 . 1175 111 ASP HB2 H 3.39 0.013 . 1176 111 ASP HB3 H 2.56 0.040 . 1177 111 ASP CA C 58.10 0.156 . 1178 111 ASP CB C 41.78 0.247 . 1179 111 ASP N N 118.98 0.049 . 1180 112 ILE H H 8.07 0.010 . 1181 112 ILE HA H 3.43 0.017 . 1182 112 ILE HB H 1.95 0.012 . 1183 112 ILE HG12 H 1.55 0.016 . 1184 112 ILE HG13 H 1.30 0.015 . 1185 112 ILE HG2 H 0.84 0.009 . 1186 112 ILE HD1 H 0.72 0.012 . 1187 112 ILE C C 176.95 0.006 . 1188 112 ILE CA C 64.28 0.226 . 1189 112 ILE CB C 36.63 0.234 . 1190 112 ILE CG1 C 28.28 0.294 . 1191 112 ILE CG2 C 17.07 0.161 . 1192 112 ILE CD1 C 11.07 0.318 . 1193 112 ILE N N 118.42 0.060 . 1194 113 LYS H H 7.74 0.013 . 1195 113 LYS HA H 4.06 0.015 . 1196 113 LYS HB2 H 1.88 0.017 . 1197 113 LYS HB3 H 1.63 0.010 . 1198 113 LYS HG2 H 1.57 0.012 . 1199 113 LYS HG3 H 1.41 0.009 . 1200 113 LYS HD2 H 1.66 0.006 . 1201 113 LYS HD3 H 1.66 0.006 . 1202 113 LYS HE2 H 2.92 0.012 . 1203 113 LYS HE3 H 2.92 0.012 . 1204 113 LYS C C 179.76 0.000 . 1205 113 LYS CA C 59.12 0.168 . 1206 113 LYS CB C 32.09 0.131 . 1207 113 LYS CG C 25.09 0.254 . 1208 113 LYS CD C 28.93 0.029 . 1209 113 LYS CE C 41.22 0.000 . 1210 113 LYS N N 119.02 0.051 . 1211 114 ILE H H 7.98 0.006 . 1212 114 ILE HA H 3.63 0.012 . 1213 114 ILE HB H 1.93 0.012 . 1214 114 ILE HG12 H 1.56 0.011 . 1215 114 ILE HG13 H 1.30 0.001 . 1216 114 ILE HG2 H 0.80 0.013 . 1217 114 ILE HD1 H 0.65 0.016 . 1218 114 ILE C C 177.32 0.000 . 1219 114 ILE CA C 64.53 0.223 . 1220 114 ILE CB C 37.25 0.215 . 1221 114 ILE CG1 C 28.53 0.173 . 1222 114 ILE CG2 C 18.44 0.275 . 1223 114 ILE CD1 C 13.41 0.276 . 1224 114 ILE N N 119.31 0.055 . 1225 115 MET H H 8.82 0.030 . 1226 115 MET HA H 3.45 0.015 . 1227 115 MET HB2 H 1.98 0.019 . 1228 115 MET HB3 H 1.67 0.014 . 1229 115 MET HG2 H 2.07 0.018 . 1230 115 MET HG3 H 2.10 0.000 . 1231 115 MET HE H 1.49 0.009 . 1232 115 MET C C 177.41 0.013 . 1233 115 MET CA C 59.91 0.257 . 1234 115 MET CB C 33.60 0.307 . 1235 115 MET CG C 31.94 0.156 . 1236 115 MET CE C 16.11 0.028 . 1237 115 MET N N 118.72 0.038 . 1238 116 GLU H H 8.53 0.008 . 1239 116 GLU HA H 3.63 0.009 . 1240 116 GLU HB2 H 2.21 0.013 . 1241 116 GLU HB3 H 1.96 0.005 . 1242 116 GLU HG2 H 2.57 0.018 . 1243 116 GLU HG3 H 2.12 0.008 . 1244 116 GLU C C 177.92 0.000 . 1245 116 GLU CA C 60.36 0.235 . 1246 116 GLU CB C 28.57 0.100 . 1247 116 GLU CG C 36.78 0.366 . 1248 116 GLU N N 116.66 0.057 . 1249 117 ARG H H 7.21 0.008 . 1250 117 ARG HA H 4.14 0.023 . 1251 117 ARG HB2 H 1.93 0.010 . 1252 117 ARG HB3 H 1.87 0.007 . 1253 117 ARG HG2 H 1.63 0.008 . 1254 117 ARG HG3 H 1.80 0.025 . 1255 117 ARG HD2 H 3.27 0.037 . 1256 117 ARG HD3 H 3.19 0.012 . 1257 117 ARG HE H 7.32 0.009 . 1258 117 ARG C C 178.81 0.004 . 1259 117 ARG CA C 58.38 0.228 . 1260 117 ARG CB C 30.13 0.289 . 1261 117 ARG CG C 27.13 0.104 . 1262 117 ARG CD C 43.40 0.142 . 1263 117 ARG N N 117.52 0.064 . 1264 117 ARG NE N 87.89 8.710 . 1265 118 VAL H H 8.27 0.008 . 1266 118 VAL HA H 3.52 0.021 . 1267 118 VAL HB H 2.11 0.009 . 1268 118 VAL HG1 H 1.11 0.016 . 1269 118 VAL HG2 H 1.04 0.023 . 1270 118 VAL C C 177.38 0.010 . 1271 118 VAL CA C 66.03 0.224 . 1272 118 VAL CB C 32.24 0.197 . 1273 118 VAL CG1 C 21.17 0.213 . 1274 118 VAL CG2 C 23.43 0.140 . 1275 118 VAL N N 119.85 0.071 . 1276 119 VAL H H 9.00 0.012 . 1277 119 VAL HA H 3.66 0.011 . 1278 119 VAL HB H 2.18 0.014 . 1279 119 VAL HG1 H 0.95 0.017 . 1280 119 VAL HG2 H 1.22 0.012 . 1281 119 VAL C C 177.06 0.000 . 1282 119 VAL CA C 65.87 0.210 . 1283 119 VAL CB C 31.06 0.239 . 1284 119 VAL CG1 C 24.21 0.244 . 1285 119 VAL CG2 C 24.90 0.077 . 1286 119 VAL N N 118.73 0.040 . 1287 120 GLU H H 8.14 0.009 . 1288 120 GLU HA H 3.56 0.009 . 1289 120 GLU HB2 H 2.16 0.006 . 1290 120 GLU HG2 H 2.14 0.006 . 1291 120 GLU HG3 H 2.33 0.006 . 1292 120 GLU C C 177.17 0.000 . 1293 120 GLU CA C 60.67 0.173 . 1294 120 GLU CB C 29.09 0.183 . 1295 120 GLU CG C 36.06 0.133 . 1296 120 GLU N N 120.73 0.054 . 1297 121 GLN H H 7.21 0.011 . 1298 121 GLN HA H 3.96 0.014 . 1299 121 GLN HB2 H 2.18 0.007 . 1300 121 GLN HB3 H 2.22 0.007 . 1301 121 GLN HG2 H 2.49 0.013 . 1302 121 GLN HG3 H 2.41 0.019 . 1303 121 GLN HE21 H 7.58 0.001 . 1304 121 GLN HE22 H 6.86 0.008 . 1305 121 GLN C C 178.47 0.000 . 1306 121 GLN CA C 58.38 0.277 . 1307 121 GLN CB C 27.62 0.202 . 1308 121 GLN CG C 33.65 0.145 . 1309 121 GLN N N 114.50 0.042 . 1310 121 GLN NE2 N 111.43 0.010 . 1311 122 MET H H 7.97 0.010 . 1312 122 MET HA H 4.11 0.019 . 1313 122 MET HB2 H 2.18 0.012 . 1314 122 MET HB3 H 2.32 0.014 . 1315 122 MET HG2 H 2.75 0.015 . 1316 122 MET HG3 H 2.49 0.012 . 1317 122 MET HE H 2.18 0.007 . 1318 122 MET C C 177.98 0.002 . 1319 122 MET CA C 59.66 0.214 . 1320 122 MET CB C 35.59 0.888 . 1321 122 MET CG C 32.26 0.101 . 1322 122 MET CE C 17.53 0.023 . 1323 122 MET N N 118.87 0.040 . 1324 123 CYS H H 9.24 0.007 . 1325 123 CYS HA H 4.37 0.017 . 1326 123 CYS HB2 H 3.55 0.011 . 1327 123 CYS HB3 H 2.86 0.019 . 1328 123 CYS C C 176.45 0.000 . 1329 123 CYS CA C 59.75 0.237 . 1330 123 CYS CB C 41.92 0.262 . 1331 123 CYS N N 118.50 0.070 . 1332 124 ILE H H 8.35 0.008 . 1333 124 ILE HA H 3.47 0.015 . 1334 124 ILE HB H 1.97 0.017 . 1335 124 ILE HG12 H 1.55 0.010 . 1336 124 ILE HG13 H 1.31 0.010 . 1337 124 ILE HG2 H 0.85 0.014 . 1338 124 ILE HD1 H 0.82 0.010 . 1339 124 ILE C C 177.33 0.000 . 1340 124 ILE CA C 66.56 0.216 . 1341 124 ILE CB C 38.27 0.070 . 1342 124 ILE CG1 C 28.28 0.173 . 1343 124 ILE CG2 C 16.95 0.223 . 1344 124 ILE CD1 C 13.98 0.050 . 1345 124 ILE N N 123.14 0.041 . 1346 125 THR H H 8.09 0.008 . 1347 125 THR HA H 3.89 0.009 . 1348 125 THR HB H 4.31 0.010 . 1349 125 THR HG2 H 1.24 0.011 . 1350 125 THR C C 176.09 0.000 . 1351 125 THR CA C 66.80 0.198 . 1352 125 THR CB C 68.08 0.202 . 1353 125 THR CG2 C 21.96 0.172 . 1354 125 THR N N 117.78 0.102 . 1355 126 GLN H H 8.74 0.011 . 1356 126 GLN HA H 3.68 0.018 . 1357 126 GLN HB2 H 2.32 0.009 . 1358 126 GLN HG2 H 1.65 0.020 . 1359 126 GLN C C 177.28 0.002 . 1360 126 GLN CA C 58.55 0.220 . 1361 126 GLN CB C 28.11 0.140 . 1362 126 GLN CG C 32.90 0.000 . 1363 126 GLN N N 122.00 0.057 . 1364 127 TYR H H 8.51 0.006 . 1365 127 TYR HA H 2.94 0.012 . 1366 127 TYR HB2 H 2.57 0.007 . 1367 127 TYR HB3 H 2.12 0.016 . 1368 127 TYR HD1 H 6.20 0.069 . 1369 127 TYR HE1 H 7.14 0.004 . 1370 127 TYR HE2 H 8.29 0.000 . 1371 127 TYR C C 178.06 0.000 . 1372 127 TYR CA C 61.90 0.189 . 1373 127 TYR CB C 36.92 0.095 . 1374 127 TYR N N 119.52 0.033 . 1375 128 GLN H H 8.35 0.030 . 1376 128 GLN HA H 3.75 0.013 . 1377 128 GLN HB2 H 2.34 0.006 . 1378 128 GLN HB3 H 2.09 0.006 . 1379 128 GLN HG2 H 2.72 0.010 . 1380 128 GLN HG3 H 2.48 0.016 . 1381 128 GLN CA C 58.79 0.214 . 1382 128 GLN CB C 27.44 0.088 . 1383 128 GLN CG C 33.57 0.228 . 1384 128 GLN N N 119.74 0.368 . 1385 129 GLN H H 8.27 0.071 . 1386 129 GLN HA H 4.00 0.011 . 1387 129 GLN HB2 H 2.10 0.013 . 1388 129 GLN HB3 H 2.04 0.000 . 1389 129 GLN HG2 H 2.35 0.016 . 1390 129 GLN HG3 H 2.45 0.028 . 1391 129 GLN C C 179.20 0.013 . 1392 129 GLN CA C 58.65 0.243 . 1393 129 GLN CB C 28.42 0.188 . 1394 129 GLN CG C 33.80 0.166 . 1395 129 GLN N N 118.47 0.053 . 1396 130 GLU H H 8.50 0.007 . 1397 130 GLU HA H 4.09 0.016 . 1398 130 GLU HB2 H 2.17 0.010 . 1399 130 GLU HB3 H 1.89 0.012 . 1400 130 GLU HG2 H 2.19 0.009 . 1401 130 GLU HG3 H 2.41 0.013 . 1402 130 GLU C C 179.28 0.046 . 1403 130 GLU CA C 57.87 0.182 . 1404 130 GLU CB C 30.10 0.307 . 1405 130 GLU CG C 36.62 0.087 . 1406 130 GLU N N 118.34 0.042 . 1407 131 SER H H 8.45 0.007 . 1408 131 SER HA H 3.97 0.011 . 1409 131 SER HB2 H 3.57 0.015 . 1410 131 SER HB3 H 3.37 0.007 . 1411 131 SER C C 176.23 0.001 . 1412 131 SER CA C 61.28 0.205 . 1413 131 SER CB C 61.90 0.213 . 1414 131 SER N N 116.22 0.048 . 1415 132 GLN H H 7.83 0.006 . 1416 132 GLN HA H 4.17 0.005 . 1417 132 GLN HB2 H 2.15 0.006 . 1418 132 GLN HG2 H 2.48 0.010 . 1419 132 GLN HG3 H 2.43 0.009 . 1420 132 GLN HE21 H 7.43 0.001 . 1421 132 GLN HE22 H 6.79 0.016 . 1422 132 GLN C C 177.65 0.006 . 1423 132 GLN CA C 58.23 0.181 . 1424 132 GLN CB C 27.89 0.174 . 1425 132 GLN CG C 33.62 0.165 . 1426 132 GLN N N 121.84 0.034 . 1427 132 GLN NE2 N 110.80 0.108 . 1428 133 ALA H H 7.84 0.009 . 1429 133 ALA HA H 4.19 0.011 . 1430 133 ALA HB H 1.50 0.015 . 1431 133 ALA C C 179.68 0.049 . 1432 133 ALA CA C 54.61 0.178 . 1433 133 ALA CB C 17.91 0.173 . 1434 133 ALA N N 121.75 0.043 . 1435 134 ALA H H 8.00 0.009 . 1436 134 ALA HA H 4.07 0.014 . 1437 134 ALA HB H 1.46 0.012 . 1438 134 ALA C C 179.86 0.000 . 1439 134 ALA CA C 54.71 0.161 . 1440 134 ALA CB C 17.91 0.166 . 1441 134 ALA N N 120.27 0.026 . 1442 135 TYR H H 7.97 0.002 . 1443 135 TYR HA H 4.33 0.013 . 1444 135 TYR HB2 H 3.20 0.012 . 1445 135 TYR HB3 H 3.17 0.010 . 1446 135 TYR HD1 H 7.13 0.011 . 1447 135 TYR C C 177.23 0.000 . 1448 135 TYR CA C 60.22 0.209 . 1449 135 TYR CB C 37.75 0.171 . 1450 135 TYR CD1 C 128.49 0.000 . 1451 135 TYR CD2 C 128.49 0.000 . 1452 135 TYR N N 120.14 0.018 . 1453 136 GLN H H 8.11 0.006 . 1454 136 GLN HA H 3.92 0.014 . 1455 136 GLN HB2 H 2.17 0.006 . 1456 136 GLN HB3 H 2.17 0.006 . 1457 136 GLN HG2 H 2.50 0.014 . 1458 136 GLN HE21 H 7.58 0.002 . 1459 136 GLN HE22 H 6.87 0.000 . 1460 136 GLN C C 178.26 0.002 . 1461 136 GLN CA C 58.00 0.141 . 1462 136 GLN CB C 27.92 0.269 . 1463 136 GLN CG C 33.44 0.256 . 1464 136 GLN N N 117.93 0.038 . 1465 136 GLN NE2 N 111.47 0.172 . 1466 137 ARG H H 8.07 0.007 . 1467 137 ARG HA H 4.12 0.011 . 1468 137 ARG HB2 H 1.95 0.007 . 1469 137 ARG HB3 H 1.86 0.026 . 1470 137 ARG HG2 H 1.62 0.011 . 1471 137 ARG HG3 H 1.82 0.013 . 1472 137 ARG HD2 H 3.29 0.021 . 1473 137 ARG HD3 H 3.15 0.024 . 1474 137 ARG HE H 7.30 0.039 . 1475 137 ARG C C 178.04 0.000 . 1476 137 ARG CA C 58.44 0.159 . 1477 137 ARG CB C 30.09 0.154 . 1478 137 ARG CG C 27.56 0.379 . 1479 137 ARG CD C 43.23 0.217 . 1480 137 ARG N N 118.50 0.063 . 1481 137 ARG NE N 87.86 7.873 . 1482 138 ALA H H 7.73 0.003 . 1483 138 ALA HA H 4.49 1.027 . 1484 138 ALA HB H 1.45 0.007 . 1485 138 ALA C C 179.16 0.024 . 1486 138 ALA CA C 53.78 0.144 . 1487 138 ALA CB C 17.91 0.177 . 1488 138 ALA N N 121.52 0.028 . stop_ save_