data_5258 #Corrected using PDB structure: 2GOLD # #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 # 19 I HA 4.00 2.99 # 28 V HA 4.24 3.23 # 65 G HA 4.29 3.49 #118 Q HA 3.19 4.25 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 23 T CA 60.61 66.47 # 58 T CA 58.71 67.17 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 41 I CB 32.18 37.24 # 44 F CB 29.69 39.19 # 52 T CB 62.60 71.45 # 58 T CB 63.60 69.08 #137 W CB 42.13 29.07 #138 I CB 29.81 36.49 #148 M CB 39.59 32.31 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 27 W N 115.25 126.90 #105 G N 122.26 106.71 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted #105 G H 7.51 9.54 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.01 0.40 0.22 0.24 -1.19 -0.02 # #bmr5258.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5258.str file): #HA CA CB CO N HN #N/A +0.31 +0.31 +0.24 -1.19 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.14 +/-0.17 +/-0.14 +/-0.33 +/-0.05 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.744 0.961 0.984 0.764 0.766 0.536 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.145 0.802 0.925 0.787 1.847 0.283 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A Beta-Hairpin Switch at the N-terminus of the HIV-1 CA Protein ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stemmler Timothy L. . 2 Alam Steve L. . 3 Wang Hui . . 4 Davis Darrell R. . 5 Sundquist Wesley I. . stop_ _BMRB_accession_number 5258 _BMRB_flat_file_name bmr5258.str _Entry_type new _Submission_date 2002-01-14 _Accession_date 2002-01-15 _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' 663 '15N chemical shifts' 142 '13C chemical shifts' 612 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; A Beta-Hairpin Switch at the N-terminus of the HIV-1 CA Protein ; _Citation_status submitted _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stemmler Timothy L. . 2 Alam Steve L. . 3 Wang Hui . . 4 Davis Darrell R. . 5 Sundquist Wesley I. . stop_ _Journal_abbreviation "Nat. Struct. Biol." _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? loop_ _Keyword "HIV-1" "capsid" "virus structure" "conformational switch" "NMR spectroscopy" stop_ save_ ################################## # Molecular system description # ################################## save_system_129MA-CA278 _Saveframe_category molecular_system _Mol_system_name Matrix(129)-Capsid(278) _Abbreviation_common 129MA-CA278 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "Matrix(129)-Capsid(278)" $129MA-CA278 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' save_ ######################## # Monomeric polymers # ######################## save_129MA-CA278 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Matrix-Capsid Fusion Protein" _Name_variant . _Abbreviation_common 129MA-CA278 _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 150 _Mol_residue_sequence ; SQNYPIVQNLQGQMVHQAIS PRTLNAWVKVVEEKAFSPEV IPMFSALSEGATPQDLNTML NTVGGHQAAMQMLKETINEE AAEWDRLHPVHAGPIAPGQM REPRGSDIAGTTSTLQEQIG WMTHNPPIPVGEIYKRWIIL GLNKIVRMYS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 129 SER 2 130 GLN 3 131 ASN 4 132 TYR 5 133 PRO 6 134 ILE 7 135 VAL 8 136 GLN 9 137 ASN 10 138 LEU 11 139 GLN 12 140 GLY 13 141 GLN 14 142 MET 15 143 VAL 16 144 HIS 17 145 GLN 18 146 ALA 19 147 ILE 20 148 SER 21 149 PRO 22 150 ARG 23 151 THR 24 152 LEU 25 153 ASN 26 154 ALA 27 155 TRP 28 156 VAL 29 157 LYS 30 158 VAL 31 159 VAL 32 160 GLU 33 161 GLU 34 162 LYS 35 163 ALA 36 164 PHE 37 165 SER 38 166 PRO 39 167 GLU 40 168 VAL 41 169 ILE 42 170 PRO 43 171 MET 44 172 PHE 45 173 SER 46 174 ALA 47 175 LEU 48 176 SER 49 177 GLU 50 178 GLY 51 179 ALA 52 180 THR 53 181 PRO 54 182 GLN 55 183 ASP 56 184 LEU 57 185 ASN 58 186 THR 59 187 MET 60 188 LEU 61 189 ASN 62 190 THR 63 191 VAL 64 192 GLY 65 193 GLY 66 194 HIS 67 195 GLN 68 196 ALA 69 197 ALA 70 198 MET 71 199 GLN 72 200 MET 73 201 LEU 74 202 LYS 75 203 GLU 76 204 THR 77 205 ILE 78 206 ASN 79 207 GLU 80 208 GLU 81 209 ALA 82 210 ALA 83 211 GLU 84 212 TRP 85 213 ASP 86 214 ARG 87 215 LEU 88 216 HIS 89 217 PRO 90 218 VAL 91 219 HIS 92 220 ALA 93 221 GLY 94 222 PRO 95 223 ILE 96 224 ALA 97 225 PRO 98 226 GLY 99 227 GLN 100 228 MET 101 229 ARG 102 230 GLU 103 231 PRO 104 232 ARG 105 233 GLY 106 234 SER 107 235 ASP 108 236 ILE 109 237 ALA 110 238 GLY 111 239 THR 112 240 THR 113 241 SER 114 242 THR 115 243 LEU 116 244 GLN 117 245 GLU 118 246 GLN 119 247 ILE 120 248 GLY 121 249 TRP 122 250 MET 123 251 THR 124 252 HIS 125 253 ASN 126 254 PRO 127 255 PRO 128 256 ILE 129 257 PRO 130 258 VAL 131 259 GLY 132 260 GLU 133 261 ILE 134 262 TYR 135 263 LYS 136 264 ARG 137 265 TRP 138 266 ILE 139 267 ILE 140 268 LEU 141 269 GLY 142 270 LEU 143 271 ASN 144 272 LYS 145 273 ILE 146 274 VAL 147 275 ARG 148 276 MET 149 277 TYR 150 278 SER stop_ _Sequence_homology_query_date 2006-01-30 _Sequence_homology_query_revised_last_date 2006-01-05 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 BMRB 5316 matrix-capsid 52.08 288 100 100 10e-84 PDB 1L6N "A Chain A, Structure Of The N-Terminal283-Residue Fragment Of The Hiv- 1 Gag Polyprotein" 51.90 289 100 100 10e-84 DBJ BAB85752.1 "Gag protein [Human immunodeficiencyvirus 1]" 30.06 499 99 100 10e-83 DBJ BAA00992.1 "gag polyprotein [Human immunodeficiencyvirus type 1]" 30.00 500 99 100 8e-83 DBJ BAB88543.1 "gag polyprotein [Human immunodeficiencyvirus type 1]" 30.00 500 99 100 3e-83 DBJ BAB88544.1 "gag polyprotein [Human immunodeficiencyvirus type 1]" 30.00 500 99 100 3e-83 DBJ BAB88554.1 "gag polyprotein [Human immunodeficiencyvirus type 1]" 29.82 503 99 100 8e-83 EMBL CAA76038.1 "gag [Human immunodeficiency virus 1]" 86.21 174 99 100 2e-82 EMBL CAD26945.1 "gag polyprotein [Human immunodeficiencyvirus 1]" 29.13 515 99 100 8e-83 EMBL CAD26946.1 "gag polyprotein [Human immunodeficiencyvirus 1]" 29.13 515 99 100 8e-83 EMBL CAD26947.1 "gag polyprotein [Human immunodeficiencyvirus 1]" 29.13 515 99 100 8e-83 GenBank AAS86163.1 "gag protein [Human immunodeficiencyvirus 1]" 30.12 498 99 100 2e-83 GenBank AAA44987.1 "gag polyprotein" 30.00 500 100 100 10e-84 GenBank AAB04036.1 "gag gene product" 30.00 500 100 100 10e-84 GenBank AAB60571.1 "Gag polyprotein precursor" 30.00 500 100 100 10e-84 GenBank AAK08483.1 "gag polyprotein [HIV-1 vector pNL4-3]" 30.00 500 100 100 10e-84 SWISS-PROT P05889 "GAG_HV1W2 Gag polyprotein (Pr55Gag) [Contains:Matrix protein p17 (MA); Capsid protein p24 (CA); Spacerpeptide p2; Nucleocapsid protein p7 (NC)]" 38.56 389 99 100 8e-83 SWISS-PROT P12493 "GAG_HV1N5 Gag polyprotein (Pr55Gag) [Contains:Matrix protein p17 (MA); Capsid protein p24 (CA); Spacerpeptide p2; Nucleocapsid protein p7 (NC); Spacer peptidep1; Protein p6]" 30.00 500 100 100 10e-84 SWISS-PROT P35962 "GAG_HV1Y2 Gag polyprotein (Pr55Gag) [Contains:Matrix protein p17 (MA); Capsid protein p24 (CA); Spacerpeptide p2; Nucleocapsid protein p7 (NC); Spacer peptidep1; Protein p6]" 30.00 500 99 100 8e-83 SWISS-PROT P12497 "POL_HV1N5 Gag-Pol polyprotein (Pr160Gag-Pol)[Contains: Matrix protein p17 (MA); Capsid protein p24(CA); p2 spacer peptide; Nucleocapsid protein* (NC*);Transframe peptide (TF) (p6 pol); Protease (Retropepsin)(PR); Reverse transcriptase/ribonuclease H (p66 RT); p51RT; p15; Integrase (IN)]" 10.45 1435 100 100 10e-84 SWISS-PROT P35963 "POL_HV1Y2 Gag-Pol polyprotein (Pr160Gag-Pol)[Contains: Matrix protein p17 (MA); Capsid protein p24(CA); p2 spacer peptide; Nucleocapsid protein* (NC*);Transframe peptide (TF) (p6 pol); Protease (Retropepsin)(PR); Reverse transcriptase/ribonuclease H (p66 RT); p51RT; p15; Integrase (IN)]" 10.45 1435 99 100 8e-83 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $129MA-CA278 HIV 12721 Viruses . Lentivirus "HIV-1 (NL4-3)" 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 $129MA-CA278 'recombinant 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $129MA-CA278 . mM 1.0 1.5 . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ ####################### # Sample conditions # ####################### save_Ex-cond _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.2 pH temperature 299 0.5 K 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 protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "Matrix(129)-Capsid(278)" 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 SER N N 120.98 0.000 . 2 1 SER H H 8.25 0.008 . 3 1 SER CA C 58.41 0.051 . 4 1 SER HA H 4.36 0.023 . 5 1 SER CB C 63.63 0.126 . 6 1 SER C C 175.20 0.000 . 7 2 GLN N N 120.58 0.096 . 8 2 GLN H H 8.38 0.041 . 9 2 GLN CA C 55.79 0.107 . 10 2 GLN HA H 4.40 0.025 . 11 2 GLN CB C 29.49 0.142 . 12 2 GLN CG C 33.40 0.017 . 13 2 GLN HG2 H 2.49 0.045 . 14 2 GLN HG3 H 2.40 0.071 . 15 2 GLN HE21 H 7.43 0.000 . 16 2 GLN HE22 H 6.96 0.032 . 17 2 GLN C C 175.14 0.000 . 18 3 ASN N N 119.71 0.091 . 19 3 ASN H H 8.39 0.016 . 20 3 ASN CA C 52.93 0.064 . 21 3 ASN HA H 4.61 0.037 . 22 3 ASN CB C 39.15 0.094 . 23 3 ASN HB2 H 2.63 0.050 . 24 3 ASN HB3 H 2.56 0.013 . 25 3 ASN HD21 H 6.82 0.000 . 26 3 ASN C C 177.22 0.000 . 27 4 TYR N N 120.68 0.061 . 28 4 TYR H H 8.05 0.018 . 29 4 TYR CA C 55.73 0.027 . 30 4 TYR HA H 4.75 0.011 . 31 4 TYR CB C 38.60 0.000 . 32 4 TYR HB2 H 2.96 0.042 . 33 4 TYR HB3 H 2.78 0.037 . 34 4 TYR CD1 C 127.45 0.000 . 35 4 TYR HD1 H 6.65 0.000 . 36 4 TYR HE1 H 6.78 0.000 . 37 4 TYR CE2 C 119.69 0.000 . 38 4 TYR HE2 H 6.99 0.000 . 39 4 TYR CD2 C 126.64 0.000 . 40 4 TYR HD2 H 6.71 0.000 . 41 5 PRO CD C 50.44 0.032 . 42 5 PRO CA C 63.08 0.064 . 43 5 PRO HA H 4.39 0.021 . 44 5 PRO CB C 32.43 0.212 . 45 5 PRO HB2 H 2.18 0.006 . 46 5 PRO HB3 H 1.80 0.006 . 47 5 PRO CG C 27.29 0.078 . 48 5 PRO HG2 H 1.88 0.087 . 49 5 PRO HG3 H 1.72 0.108 . 50 5 PRO C C 176.57 0.000 . 51 6 ILE N N 120.64 0.000 . 52 6 ILE H H 8.12 0.023 . 53 6 ILE CA C 61.12 0.085 . 54 6 ILE HA H 4.10 0.022 . 55 6 ILE CB C 38.84 0.076 . 56 6 ILE HB H 1.73 0.042 . 57 6 ILE CG2 C 20.77 0.008 . 58 6 ILE HG2 H 1.27 0.037 . 59 6 ILE CG1 C 17.36 0.002 . 60 6 ILE HG12 H 1.46 0.040 . 61 6 ILE HG13 H 1.33 0.044 . 62 6 ILE HD1 H 0.78 0.027 1 63 6 ILE CD1 C 12.76 0.018 . 64 6 ILE C C 176.41 0.000 . 65 7 VAL N N 124.25 0.146 . 66 7 VAL H H 8.17 0.023 . 67 7 VAL CA C 62.06 0.015 . 68 7 VAL HA H 4.05 0.046 . 69 7 VAL CB C 33.01 0.070 . 70 7 VAL HB H 1.94 0.032 . 71 7 VAL HG1 H 0.88 0.027 1 72 7 VAL HG2 H 0.85 0.045 1 73 7 VAL CG1 C 16.57 0.000 . 74 7 VAL CG2 C 21.03 0.000 . 75 7 VAL C C 175.92 0.000 . 76 8 GLN N N 123.98 0.143 . 77 8 GLN H H 8.43 0.022 . 78 8 GLN CA C 55.71 0.065 . 79 8 GLN HA H 4.32 0.032 . 80 8 GLN CB C 30.17 0.125 . 81 8 GLN CG C 33.38 0.073 . 82 8 GLN HG2 H 2.00 0.029 . 83 8 GLN HG3 H 1.92 0.057 . 84 8 GLN HE21 H 7.53 0.015 . 85 8 GLN HE22 H 7.15 0.000 . 86 8 GLN C C 178.29 0.000 . 87 9 ASN N N 119.83 0.000 . 88 9 ASN H H 8.46 0.034 . 89 9 ASN CA C 53.02 0.073 . 90 9 ASN HA H 4.66 0.035 . 91 9 ASN CB C 38.86 0.202 . 92 9 ASN HD21 H 6.62 0.000 . 93 9 ASN C C 175.44 0.000 . 94 10 LEU N N 122.32 0.032 . 95 10 LEU H H 8.29 0.018 . 96 10 LEU CA C 55.53 0.030 . 97 10 LEU HA H 4.25 0.020 . 98 10 LEU CB C 42.25 0.054 . 99 10 LEU CG C 29.36 0.000 . 100 10 LEU HG H 1.16 0.030 . 101 10 LEU HD1 H 0.90 0.025 1 102 10 LEU HD2 H 0.83 0.028 1 103 10 LEU CD1 C 24.87 0.071 . 104 10 LEU CD2 C 24.97 0.000 . 105 10 LEU C C 177.57 0.000 . 106 11 GLN N N 119.65 0.070 . 107 11 GLN H H 8.29 0.017 . 108 11 GLN CA C 56.33 0.025 . 109 11 GLN HA H 4.23 0.019 . 110 11 GLN CB C 29.27 0.006 . 111 11 GLN HB2 H 2.06 0.018 . 112 11 GLN HB3 H 1.97 0.028 . 113 11 GLN CG C 33.67 0.000 . 114 11 GLN HE21 H 7.46 0.009 . 115 11 GLN HE22 H 6.78 0.000 . 116 11 GLN C C 176.73 0.000 . 117 12 GLY N N 108.90 0.129 . 118 12 GLY H H 8.32 0.018 . 119 12 GLY CA C 45.33 0.005 . 120 12 GLY HA2 H 3.94 0.030 . 121 12 GLY HA3 H 3.87 0.023 . 122 12 GLY C C 174.28 0.000 . 123 13 GLN N N 119.00 0.117 . 124 13 GLN H H 8.10 0.020 . 125 13 GLN CA C 55.62 0.000 . 126 13 GLN HA H 4.28 0.018 . 127 13 GLN CB C 29.52 0.105 . 128 13 GLN HB2 H 2.01 0.056 . 129 13 GLN HB3 H 2.00 0.054 . 130 13 GLN CG C 33.59 0.080 . 131 13 GLN HE21 H 7.41 0.032 . 132 13 GLN HE22 H 7.52 0.017 . 133 13 GLN C C 175.78 0.000 . 134 14 MET N N 121.17 0.268 . 135 14 MET H H 8.34 0.028 . 136 14 MET CA C 55.53 0.070 . 137 14 MET HA H 4.43 0.133 . 138 14 MET CB C 32.80 0.077 . 139 14 MET CG C 31.54 0.119 . 140 14 MET HG2 H 2.60 0.021 . 141 14 MET HG3 H 2.85 0.056 . 142 14 MET HE H 1.94 0.073 1 143 14 MET CE C 24.44 0.000 . 144 14 MET C C 176.03 0.000 . 145 15 VAL N N 121.03 0.000 . 146 15 VAL H H 8.12 0.019 . 147 15 VAL CA C 62.12 0.017 . 148 15 VAL HA H 4.05 0.026 . 149 15 VAL CB C 33.16 0.000 . 150 15 VAL HB H 1.93 0.027 . 151 15 VAL HG1 H 0.87 0.030 1 152 15 VAL HG2 H 0.83 0.008 1 153 15 VAL CG1 C 20.80 0.000 . 154 15 VAL CG2 C 20.80 0.000 . 155 15 VAL C C 175.62 0.000 . 156 16 HIS N N 122.81 0.000 . 157 16 HIS H H 8.40 0.028 . 158 16 HIS CA C 56.18 0.048 . 159 16 HIS HA H 4.55 0.014 . 160 16 HIS CB C 31.05 0.103 . 161 16 HIS HB2 H 3.17 0.051 . 162 16 HIS HB3 H 2.94 0.033 . 163 16 HIS CD2 C 118.72 0.000 . 164 16 HIS HD1 H 7.02 0.000 . 165 16 HIS CE1 C 141.99 0.000 . 166 16 HIS HD2 H 6.65 0.000 . 167 16 HIS HE1 H 8.16 0.018 . 168 16 HIS C C 174.18 0.000 . 169 17 GLN N N 124.45 0.114 . 170 17 GLN H H 8.19 0.020 . 171 17 GLN CA C 54.99 0.048 . 172 17 GLN HA H 4.21 0.044 . 173 17 GLN CB C 30.12 0.076 . 174 17 GLN HB2 H 1.96 0.025 . 175 17 GLN HB3 H 1.86 0.045 . 176 17 GLN CG C 33.45 0.000 . 177 17 GLN HE21 H 7.44 0.000 . 178 17 GLN C C 174.57 0.000 . 179 18 ALA N N 125.42 0.146 . 180 18 ALA H H 8.20 0.023 . 181 18 ALA CA C 52.09 0.051 . 182 18 ALA HA H 4.32 0.048 . 183 18 ALA HB H 1.34 0.026 1 184 18 ALA CB C 20.08 0.170 . 185 18 ALA C C 177.56 0.000 . 186 19 ILE N N 120.55 0.161 . 187 19 ILE H H 7.92 0.055 . 188 19 ILE CA C 61.56 0.154 . 189 19 ILE HA H 4.01 0.038 . 190 19 ILE CB C 39.02 0.237 . 191 19 ILE HB H 1.63 0.022 . 192 19 ILE HG2 H 0.88 0.057 1 193 19 ILE CG2 C 17.37 0.000 . 194 19 ILE CG1 C 26.81 0.048 . 195 19 ILE HG12 H 1.54 0.059 . 196 19 ILE HG13 H 1.09 0.055 . 197 19 ILE HD1 H 0.77 0.063 1 198 19 ILE CD1 C 16.32 0.055 . 199 19 ILE C C 174.84 0.000 . 200 20 SER N N 122.22 0.223 . 201 20 SER H H 8.37 0.026 . 202 20 SER CA C 56.45 0.267 . 203 20 SER HA H 4.58 0.059 . 204 20 SER CB C 63.56 0.000 . 205 20 SER HB2 H 3.00 0.030 . 206 20 SER HB3 H 3.15 0.021 . 207 21 PRO CD C 49.86 0.000 . 208 21 PRO CA C 62.93 0.091 . 209 21 PRO HA H 4.38 0.029 . 210 21 PRO CB C 32.25 0.119 . 211 21 PRO HB2 H 1.92 0.091 . 212 21 PRO HB3 H 2.14 0.050 . 213 21 PRO CG C 27.23 0.042 . 214 21 PRO HG2 H 1.75 0.037 . 215 21 PRO HG3 H 1.84 0.047 . 216 21 PRO HD2 H 3.47 0.130 . 217 21 PRO HD3 H 3.69 0.035 . 218 21 PRO C C 179.26 0.000 . 219 22 ARG N N 119.88 0.101 . 220 22 ARG H H 8.21 0.034 . 221 22 ARG CA C 58.43 0.194 . 222 22 ARG HA H 4.27 0.058 . 223 22 ARG CB C 33.35 0.251 . 224 22 ARG HB2 H 1.91 0.029 . 225 22 ARG HB3 H 2.00 0.019 . 226 22 ARG CG C 38.75 0.056 . 227 22 ARG CD C 41.87 0.000 . 228 22 ARG C C 175.19 0.000 . 229 23 THR N N 121.26 0.130 . 230 23 THR H H 7.51 0.031 . 231 23 THR CA C 60.53 0.254 . 232 23 THR HA H 3.91 0.019 . 233 23 THR CB C 65.83 0.256 . 234 23 THR HB H 4.31 0.031 . 235 23 THR HG2 H 1.16 0.023 1 236 23 THR CG2 C 23.18 0.026 . 237 23 THR C C 176.01 0.000 . 238 24 LEU N N 121.98 0.122 . 239 24 LEU H H 8.18 0.038 . 240 24 LEU CA C 55.64 0.030 . 241 24 LEU HA H 4.09 0.044 . 242 24 LEU CB C 41.67 0.041 . 243 24 LEU CG C 36.02 0.241 . 244 24 LEU HG H 1.38 0.022 . 245 24 LEU HD1 H 0.83 0.025 1 246 24 LEU HD2 H 0.92 0.033 1 247 24 LEU CD1 C 21.44 0.000 . 248 24 LEU CD2 C 21.61 0.000 . 249 24 LEU C C 174.33 0.000 . 250 25 ASN N N 121.01 0.124 . 251 25 ASN H H 7.90 0.480 . 252 25 ASN CA C 55.80 0.141 . 253 25 ASN HA H 4.76 0.032 . 254 25 ASN CB C 38.63 0.180 . 255 25 ASN HB2 H 2.81 0.035 . 256 25 ASN HB3 H 2.99 0.076 . 257 25 ASN HD21 H 7.62 0.000 . 258 25 ASN C C 177.56 0.000 . 259 26 ALA N N 122.06 0.146 . 260 26 ALA H H 7.80 0.041 . 261 26 ALA CA C 54.77 0.135 . 262 26 ALA HA H 4.12 0.046 . 263 26 ALA HB H 1.55 0.037 1 264 26 ALA CB C 18.31 0.113 . 265 26 ALA C C 177.03 0.000 . 266 27 TRP N N 115.25 0.194 . 267 27 TRP H H 8.38 0.030 . 268 27 TRP CA C 60.04 0.229 . 269 27 TRP HA H 4.19 0.037 . 270 27 TRP CB C 29.86 0.274 . 271 27 TRP CD1 C 125.21 0.000 . 272 27 TRP CE3 C 119.21 0.000 . 273 27 TRP NE1 N 126.78 0.000 . 274 27 TRP HD1 H 7.08 0.017 . 275 27 TRP HE3 H 7.03 0.017 . 276 27 TRP CZ3 C 123.41 0.000 . 277 27 TRP CZ2 C 115.42 0.000 . 278 27 TRP HE1 H 9.10 0.009 . 279 27 TRP HZ3 H 6.69 0.000 . 280 27 TRP CH2 C 123.31 0.000 . 281 27 TRP HZ2 H 6.86 0.000 . 282 27 TRP HH2 H 6.77 0.000 . 283 27 TRP C C 176.86 0.000 . 284 28 VAL N N 118.87 0.311 . 285 28 VAL H H 7.79 0.037 . 286 28 VAL CA C 66.04 0.127 . 287 28 VAL HA H 4.25 0.024 . 288 28 VAL CB C 30.03 0.091 . 289 28 VAL HB H 2.00 0.054 . 290 28 VAL HG1 H 0.86 0.026 1 291 28 VAL HG2 H 1.18 0.040 1 292 28 VAL CG1 C 20.87 0.077 . 293 28 VAL CG2 C 22.33 0.000 . 294 28 VAL C C 178.26 0.000 . 295 29 LYS N N 117.41 0.230 . 296 29 LYS H H 7.62 0.024 . 297 29 LYS CA C 59.27 0.300 . 298 29 LYS HA H 3.97 0.031 . 299 29 LYS CB C 32.21 0.079 . 300 29 LYS CG C 24.75 0.000 . 301 29 LYS HG2 H 1.44 0.036 . 302 29 LYS HG3 H 1.37 0.038 . 303 29 LYS CD C 29.34 0.263 . 304 29 LYS CE C 45.05 0.037 . 305 29 LYS HZ H 7.51 0.000 1 306 29 LYS C C 176.03 0.000 . 307 30 VAL N N 118.18 0.272 . 308 30 VAL H H 8.23 0.029 . 309 30 VAL CA C 66.23 0.184 . 310 30 VAL HA H 4.07 0.083 . 311 30 VAL CB C 31.86 0.242 . 312 30 VAL HB H 2.04 0.064 . 313 30 VAL HG1 H 0.85 0.025 1 314 30 VAL HG2 H 1.07 0.036 1 315 30 VAL CG1 C 21.64 0.144 . 316 30 VAL CG2 C 23.29 0.000 . 317 30 VAL C C 177.57 0.000 . 318 31 VAL N N 119.67 0.131 . 319 31 VAL H H 7.37 0.011 . 320 31 VAL CA C 65.53 0.132 . 321 31 VAL HA H 3.11 0.015 . 322 31 VAL CB C 31.92 0.140 . 323 31 VAL HB H 1.41 0.054 . 324 31 VAL HG1 H 0.96 0.027 1 325 31 VAL HG2 H 0.80 0.020 1 326 31 VAL CG1 C 18.34 0.026 . 327 31 VAL CG2 C 18.18 0.056 . 328 31 VAL C C 178.74 0.000 . 329 32 GLU N N 116.31 0.043 . 330 32 GLU H H 7.97 0.030 . 331 32 GLU CA C 58.56 0.125 . 332 32 GLU HA H 4.09 0.058 . 333 32 GLU CB C 32.30 0.012 . 334 32 GLU HB2 H 2.00 0.020 . 335 32 GLU HB3 H 1.91 0.020 . 336 32 GLU CG C 35.64 0.000 . 337 32 GLU HG2 H 2.24 0.058 . 338 32 GLU HG3 H 2.16 0.067 . 339 32 GLU C C 178.75 0.000 . 340 33 GLU N N 120.54 0.131 . 341 33 GLU H H 8.22 0.055 . 342 33 GLU CA C 54.51 0.187 . 343 33 GLU HA H 4.18 0.056 . 344 33 GLU CB C 29.64 0.073 . 345 33 GLU HB2 H 1.96 0.016 . 346 33 GLU HB3 H 1.79 0.014 . 347 33 GLU C C 178.80 0.000 . 348 34 LYS N N 115.84 0.142 . 349 34 LYS H H 8.57 0.048 . 350 34 LYS CA C 55.29 0.086 . 351 34 LYS HA H 4.42 0.033 . 352 34 LYS CB C 32.61 0.199 . 353 34 LYS CG C 24.13 0.301 . 354 34 LYS CD C 28.77 0.161 . 355 34 LYS CE C 42.17 0.000 . 356 34 LYS C C 176.68 0.000 . 357 35 ALA N N 123.49 0.075 . 358 35 ALA H H 7.97 0.032 . 359 35 ALA CA C 52.96 0.056 . 360 35 ALA HA H 3.58 0.017 . 361 35 ALA HB H 1.27 0.009 1 362 35 ALA CB C 18.03 0.037 . 363 35 ALA C C 173.76 0.000 . 364 36 PHE N N 114.19 0.080 . 365 36 PHE H H 7.20 0.036 . 366 36 PHE CA C 57.29 0.106 . 367 36 PHE HA H 4.37 0.016 . 368 36 PHE CB C 38.09 0.200 . 369 36 PHE HB2 H 2.42 0.016 . 370 36 PHE HB3 H 3.02 0.068 . 371 36 PHE CD1 C 129.37 0.000 . 372 36 PHE HD1 H 6.70 0.000 . 373 36 PHE CE1 C 127.46 0.000 . 374 36 PHE HE1 H 6.94 0.000 . 375 36 PHE CZ C 130.11 0.000 . 376 36 PHE HZ H 7.15 0.000 . 377 36 PHE CE2 C 127.47 0.000 . 378 36 PHE HE2 H 7.20 0.000 . 379 36 PHE CD2 C 129.32 0.000 . 380 36 PHE HD2 H 6.83 0.000 . 381 36 PHE C C 174.85 0.000 . 382 37 SER N N 114.29 0.155 . 383 37 SER H H 7.19 0.026 . 384 37 SER CA C 56.93 0.130 . 385 37 SER HA H 4.76 0.046 . 386 37 SER CB C 63.39 0.037 . 387 37 SER HB2 H 4.17 0.031 . 388 37 SER HB3 H 4.37 0.035 . 389 38 PRO CD C 50.16 0.000 . 390 38 PRO CA C 66.25 0.077 . 391 38 PRO HA H 4.20 0.029 . 392 38 PRO CB C 32.11 0.138 . 393 38 PRO CG C 27.91 0.024 . 394 38 PRO HD2 H 3.66 0.069 . 395 38 PRO HD3 H 3.80 0.104 . 396 38 PRO C C 178.82 0.000 . 397 39 GLU N N 115.63 0.343 . 398 39 GLU H H 8.54 0.042 . 399 39 GLU CA C 58.68 0.300 . 400 39 GLU HA H 4.05 0.051 . 401 39 GLU CB C 29.79 0.223 . 402 39 GLU CG C 36.89 0.000 . 403 39 GLU C C 177.45 0.000 . 404 40 VAL N N 116.65 0.032 . 405 40 VAL H H 8.26 0.021 . 406 40 VAL CA C 64.65 0.224 . 407 40 VAL HA H 4.26 0.035 . 408 40 VAL CB C 32.02 0.173 . 409 40 VAL HB H 2.31 0.068 . 410 40 VAL HG1 H 0.95 0.055 1 411 40 VAL HG2 H 1.05 0.044 1 412 40 VAL CG1 C 28.49 0.041 . 413 40 VAL CG2 C 24.39 0.051 . 414 40 VAL C C 177.06 0.000 . 415 41 ILE N N 119.16 0.342 . 416 41 ILE H H 7.53 0.029 . 417 41 ILE CA C 65.28 0.000 . 418 41 ILE HA H 3.93 0.051 . 419 41 ILE CB C 32.27 0.000 . 420 41 ILE HB H 1.94 0.050 . 421 41 ILE HG2 H 0.88 0.065 1 422 41 ILE HD1 H 0.81 0.038 1 423 42 PRO CD C 49.47 0.028 . 424 42 PRO CA C 65.25 0.048 . 425 42 PRO HA H 4.27 0.068 . 426 42 PRO CB C 31.24 0.382 . 427 42 PRO CG C 27.77 0.000 . 428 42 PRO C C 180.23 0.000 . 429 43 MET N N 115.54 0.230 . 430 43 MET H H 7.03 0.045 . 431 43 MET CA C 58.29 0.076 . 432 43 MET HA H 4.37 0.015 . 433 43 MET CB C 31.03 0.013 . 434 43 MET HB2 H 2.24 0.035 . 435 43 MET HB3 H 2.01 0.034 . 436 43 MET CG C 32.37 0.000 . 437 43 MET HG2 H 2.77 0.021 . 438 43 MET HG3 H 2.59 0.016 . 439 43 MET HE H 1.68 0.090 1 440 43 MET C C 177.48 0.000 . 441 44 PHE N N 120.19 0.199 . 442 44 PHE H H 8.79 0.004 . 443 44 PHE CA C 62.11 0.034 . 444 44 PHE HA H 3.60 0.059 . 445 44 PHE CB C 29.77 0.356 . 446 44 PHE HB2 H 3.02 0.030 . 447 44 PHE HB3 H 3.22 0.026 . 448 44 PHE CD1 C 130.64 0.000 . 449 44 PHE HD1 H 7.01 0.000 . 450 44 PHE CE1 C 126.14 0.000 . 451 44 PHE HE1 H 7.38 0.008 . 452 44 PHE CZ C 126.44 0.000 . 453 44 PHE HZ H 6.74 0.000 . 454 44 PHE CE2 C 125.92 0.000 . 455 44 PHE HE2 H 7.52 0.000 . 456 44 PHE CD2 C 126.44 0.000 . 457 44 PHE HD2 H 6.80 0.000 . 458 44 PHE C C 178.75 0.000 . 459 45 SER N N 114.17 0.127 . 460 45 SER H H 8.42 0.029 . 461 45 SER CA C 62.48 0.120 . 462 45 SER HA H 3.36 0.065 . 463 45 SER CB C 62.90 0.053 . 464 45 SER C C 175.73 0.000 . 465 46 ALA N N 121.16 0.123 . 466 46 ALA H H 7.69 0.018 . 467 46 ALA CA C 54.69 0.139 . 468 46 ALA HA H 4.13 0.050 . 469 46 ALA HB H 1.42 0.010 1 470 46 ALA CB C 18.61 0.000 . 471 46 ALA C C 180.45 0.000 . 472 47 LEU N N 116.23 0.418 . 473 47 LEU H H 7.89 0.030 . 474 47 LEU CA C 56.38 0.199 . 475 47 LEU HA H 4.08 0.038 . 476 47 LEU CB C 41.77 0.083 . 477 47 LEU HG H 1.95 0.045 . 478 47 LEU HD1 H 0.82 0.039 1 479 47 LEU HD2 H 0.67 0.033 1 480 47 LEU CD1 C 22.98 0.000 . 481 47 LEU C C 176.54 0.000 . 482 48 SER N N 108.65 0.000 . 483 48 SER H H 7.17 0.021 . 484 48 SER CA C 58.23 0.181 . 485 48 SER HA H 3.93 0.035 . 486 48 SER CB C 63.98 0.179 . 487 48 SER HB2 H 3.42 0.048 . 488 48 SER HB3 H 3.13 0.086 . 489 48 SER C C 174.85 0.000 . 490 49 GLU N N 124.50 0.121 . 491 49 GLU H H 7.00 0.023 . 492 49 GLU CA C 58.26 0.096 . 493 49 GLU HA H 3.94 0.019 . 494 49 GLU CB C 29.39 0.044 . 495 49 GLU HB2 H 1.90 0.017 . 496 49 GLU HB3 H 1.80 0.017 . 497 49 GLU CG C 35.19 0.000 . 498 49 GLU C C 178.00 0.000 . 499 50 GLY N N 115.31 0.033 . 500 50 GLY H H 9.15 0.017 . 501 50 GLY CA C 45.62 0.090 . 502 50 GLY C C 173.95 0.000 . 503 51 ALA N N 120.02 0.000 . 504 51 ALA H H 7.41 0.021 . 505 51 ALA CA C 52.66 0.200 . 506 51 ALA HA H 4.36 0.017 . 507 51 ALA HB H 1.30 0.078 1 508 51 ALA CB C 20.08 0.456 . 509 51 ALA C C 178.62 0.000 . 510 52 THR N N 108.91 0.152 . 511 52 THR H H 8.40 0.011 . 512 52 THR CA C 59.96 0.304 . 513 52 THR HA H 4.38 0.057 . 514 52 THR CB C 62.68 0.000 . 515 52 THR HB H 3.86 0.029 . 516 52 THR HG2 H 1.61 0.033 1 517 53 PRO CD C 56.79 0.000 . 518 53 PRO CA C 65.21 0.312 . 519 53 PRO HA H 3.98 0.046 . 520 53 PRO CB C 32.22 0.142 . 521 53 PRO CG C 38.56 0.192 . 522 53 PRO C C 177.75 0.000 . 523 54 GLN N N 117.56 0.000 . 524 54 GLN H H 7.53 0.030 . 525 54 GLN CA C 57.50 0.216 . 526 54 GLN HA H 4.17 0.036 . 527 54 GLN CB C 30.24 0.129 . 528 54 GLN CG C 31.55 0.000 . 529 54 GLN C C 176.86 0.000 . 530 55 ASP N N 117.78 0.382 . 531 55 ASP H H 7.82 0.043 . 532 55 ASP CA C 57.59 0.251 . 533 55 ASP HA H 4.59 0.061 . 534 55 ASP CB C 38.79 0.263 . 535 55 ASP HB2 H 3.23 0.064 . 536 55 ASP HB3 H 2.85 0.043 . 537 55 ASP C C 178.97 0.000 . 538 56 LEU N N 119.44 0.052 . 539 56 LEU H H 7.88 0.039 . 540 56 LEU CA C 57.49 0.113 . 541 56 LEU HA H 3.66 0.050 . 542 56 LEU CB C 41.47 0.472 . 543 56 LEU HG H 1.62 0.042 . 544 56 LEU HD1 H 0.59 0.061 1 545 56 LEU HD2 H 1.02 0.040 1 546 56 LEU CD1 C 24.40 0.009 . 547 56 LEU CD2 C 24.56 0.004 . 548 56 LEU C C 178.86 0.000 . 549 57 ASN N N 115.87 0.061 . 550 57 ASN H H 8.46 0.030 . 551 57 ASN CA C 55.82 0.079 . 552 57 ASN HA H 4.40 0.026 . 553 57 ASN CB C 38.30 0.048 . 554 57 ASN HB2 H 2.84 0.032 . 555 57 ASN HB3 H 2.72 0.032 . 556 57 ASN HD21 H 6.90 0.041 . 557 57 ASN C C 179.09 0.000 . 558 58 THR N N 116.57 0.125 . 559 58 THR H H 8.37 0.025 . 560 58 THR CA C 58.63 0.310 . 561 58 THR HA H 3.87 0.072 . 562 58 THR CB C 63.69 0.000 . 563 58 THR HB H 4.36 0.067 . 564 58 THR HG2 H 1.34 0.059 1 565 58 THR CG2 C 27.24 0.000 . 566 58 THR C C 178.35 0.000 . 567 59 MET N N 118.75 0.220 . 568 59 MET H H 7.81 0.051 . 569 59 MET CA C 58.40 0.088 . 570 59 MET HA H 3.94 0.048 . 571 59 MET CB C 29.84 0.029 . 572 59 MET CG C 33.57 0.000 . 573 59 MET HE H 0.65 0.285 1 574 59 MET CE C 13.40 0.000 . 575 59 MET C C 179.56 0.000 . 576 60 LEU N N 120.31 0.080 . 577 60 LEU H H 8.48 0.054 . 578 60 LEU CA C 58.29 0.067 . 579 60 LEU HA H 4.13 0.033 . 580 60 LEU CB C 41.68 0.064 . 581 60 LEU HB2 H 1.91 0.165 . 582 60 LEU HB3 H 2.02 0.051 . 583 60 LEU CG C 36.59 0.001 . 584 60 LEU HG H 1.90 0.003 . 585 60 LEU HD1 H 0.62 0.027 1 586 60 LEU HD2 H 0.82 0.051 1 587 60 LEU CD1 C 24.75 0.000 . 588 60 LEU CD2 C 24.00 0.000 . 589 60 LEU C C 178.59 0.000 . 590 61 ASN N N 115.55 0.082 . 591 61 ASN H H 8.46 0.017 . 592 61 ASN CA C 55.18 0.045 . 593 61 ASN HA H 4.57 0.045 . 594 61 ASN CB C 38.42 0.189 . 595 61 ASN HD21 H 6.97 0.000 . 596 61 ASN C C 177.16 0.000 . 597 62 THR N N 110.65 0.081 . 598 62 THR H H 7.57 0.018 . 599 62 THR CA C 63.77 0.017 . 600 62 THR HA H 4.25 0.009 . 601 62 THR CB C 69.76 0.089 . 602 62 THR HB H 4.31 0.037 . 603 62 THR HG2 H 1.38 0.047 1 604 62 THR CG2 C 22.68 0.095 . 605 62 THR C C 175.04 0.000 . 606 63 VAL N N 119.84 0.048 . 607 63 VAL H H 7.37 0.018 . 608 63 VAL CA C 63.14 0.210 . 609 63 VAL HA H 3.94 0.018 . 610 63 VAL CB C 31.99 0.281 . 611 63 VAL HB H 2.42 0.044 . 612 63 VAL HG1 H 0.91 0.026 1 613 63 VAL HG2 H 1.20 0.037 1 614 63 VAL CG1 C 21.47 0.078 . 615 63 VAL CG2 C 20.73 0.257 . 616 63 VAL C C 176.14 0.000 . 617 64 GLY N N 113.32 0.000 . 618 64 GLY H H 8.34 0.022 . 619 64 GLY CA C 45.29 0.126 . 620 64 GLY HA2 H 4.17 0.040 . 621 64 GLY HA3 H 3.75 0.032 . 622 64 GLY C C 174.61 0.000 . 623 65 GLY N N 108.27 0.000 . 624 65 GLY H H 8.30 0.031 . 625 65 GLY CA C 45.43 0.094 . 626 65 GLY HA2 H 4.75 0.052 . 627 65 GLY HA3 H 3.85 0.029 . 628 65 GLY C C 174.03 0.000 . 629 66 HIS N N 118.57 0.000 . 630 66 HIS H H 8.38 0.027 . 631 66 HIS CA C 55.88 0.207 . 632 66 HIS HA H 4.53 0.026 . 633 66 HIS CB C 30.00 0.000 . 634 66 HIS HB2 H 3.84 0.039 . 635 66 HIS HB3 H 3.12 0.041 . 636 66 HIS CD2 C 119.07 0.000 . 637 66 HIS HD1 H 8.27 0.000 . 638 66 HIS CE1 C 141.44 0.000 . 639 66 HIS HD2 H 6.77 0.000 . 640 66 HIS HE1 H 8.36 0.000 . 641 66 HIS C C 175.52 0.000 . 642 67 GLN N N 119.24 0.441 . 643 67 GLN H H 8.43 0.024 . 644 67 GLN CA C 60.64 0.034 . 645 67 GLN HA H 3.80 0.040 . 646 67 GLN CB C 28.92 0.106 . 647 67 GLN CG C 33.90 0.000 . 648 67 GLN HG2 H 2.36 0.030 . 649 67 GLN HG3 H 2.06 0.022 . 650 67 GLN HE21 H 6.65 0.033 . 651 67 GLN HE22 H 6.83 0.024 . 652 67 GLN C C 178.72 0.000 . 653 68 ALA N N 121.42 0.000 . 654 68 ALA H H 8.68 0.033 . 655 68 ALA CA C 55.34 0.148 . 656 68 ALA HA H 4.12 0.018 . 657 68 ALA HB H 1.42 0.037 1 658 68 ALA CB C 17.78 0.145 . 659 68 ALA C C 180.74 0.000 . 660 69 ALA N N 121.66 0.169 . 661 69 ALA H H 8.07 0.039 . 662 69 ALA CA C 54.82 0.081 . 663 69 ALA HA H 3.91 0.029 . 664 69 ALA HB H 1.12 0.024 1 665 69 ALA CB C 18.80 0.074 . 666 69 ALA C C 179.23 0.000 . 667 70 MET N N 115.17 0.087 . 668 70 MET H H 8.37 0.036 . 669 70 MET CA C 55.99 0.290 . 670 70 MET HA H 4.30 0.053 . 671 70 MET CB C 30.35 0.193 . 672 70 MET HE H 1.65 0.046 1 673 70 MET CE C 19.15 0.044 . 674 70 MET C C 179.67 0.000 . 675 71 GLN N N 120.36 0.000 . 676 71 GLN H H 8.12 0.020 . 677 71 GLN CA C 58.59 0.156 . 678 71 GLN HA H 4.11 0.036 . 679 71 GLN CB C 28.45 0.255 . 680 71 GLN HB2 H 2.37 0.040 . 681 71 GLN HB3 H 2.14 0.045 . 682 71 GLN CG C 33.35 0.045 . 683 71 GLN C C 178.42 0.000 . 684 72 MET N N 119.17 0.113 . 685 72 MET H H 7.61 0.022 . 686 72 MET CA C 58.67 0.053 . 687 72 MET HA H 4.21 0.021 . 688 72 MET CB C 33.10 0.106 . 689 72 MET HB2 H 2.06 0.022 . 690 72 MET HB3 H 2.16 0.027 . 691 72 MET CG C 31.83 0.130 . 692 72 MET HG2 H 2.41 0.025 . 693 72 MET HG3 H 2.56 0.010 . 694 72 MET HE H 1.84 0.066 1 695 72 MET CE C 15.96 0.093 . 696 72 MET C C 179.75 0.000 . 697 73 LEU N N 122.24 0.051 . 698 73 LEU H H 8.37 0.019 . 699 73 LEU CA C 58.88 0.200 . 700 73 LEU HA H 3.89 0.025 . 701 73 LEU CB C 42.31 0.166 . 702 73 LEU CG C 27.49 0.010 . 703 73 LEU HG H 1.74 0.023 . 704 73 LEU HD1 H 0.91 0.049 1 705 73 LEU HD2 H 0.92 0.046 1 706 73 LEU CD1 C 25.12 0.000 . 707 73 LEU CD2 C 25.12 0.008 . 708 73 LEU C C 178.45 0.000 . 709 74 LYS N N 118.50 0.230 . 710 74 LYS H H 8.34 0.024 . 711 74 LYS CA C 59.94 0.104 . 712 74 LYS HA H 3.90 0.005 . 713 74 LYS CB C 31.83 0.120 . 714 74 LYS CG C 25.14 0.000 . 715 74 LYS CD C 28.85 0.004 . 716 74 LYS CE C 41.85 0.001 . 717 74 LYS C C 178.94 0.000 . 718 75 GLU N N 118.30 0.054 . 719 75 GLU H H 8.24 0.022 . 720 75 GLU CA C 59.50 0.028 . 721 75 GLU HA H 4.03 0.030 . 722 75 GLU CB C 29.69 0.051 . 723 75 GLU HB2 H 2.17 0.026 . 724 75 GLU HB3 H 2.07 0.019 . 725 75 GLU CG C 35.93 0.247 . 726 75 GLU HG2 H 2.61 0.075 . 727 75 GLU HG3 H 2.50 0.029 . 728 75 GLU C C 179.55 0.000 . 729 76 THR N N 117.33 0.036 . 730 76 THR H H 7.87 0.018 . 731 76 THR CA C 66.91 0.304 . 732 76 THR HA H 3.93 0.055 . 733 76 THR CB C 68.27 0.331 . 734 76 THR HB H 4.24 0.072 . 735 76 THR HG2 H 1.16 0.024 1 736 76 THR CG2 C 21.33 0.000 . 737 76 THR C C 176.01 0.000 . 738 77 ILE N N 122.31 0.147 . 739 77 ILE H H 8.28 0.039 . 740 77 ILE CA C 66.20 0.112 . 741 77 ILE HA H 4.17 0.063 . 742 77 ILE CB C 38.39 0.109 . 743 77 ILE HB H 1.55 0.052 . 744 77 ILE HG2 H 1.15 0.016 1 745 77 ILE CG2 C 19.19 0.029 . 746 77 ILE CG1 C 17.85 0.003 . 747 77 ILE HD1 H 0.84 0.032 1 748 77 ILE CD1 C 14.23 0.021 . 749 77 ILE C C 176.97 0.000 . 750 78 ASN N N 116.31 0.018 . 751 78 ASN H H 8.25 0.019 . 752 78 ASN CA C 56.01 0.040 . 753 78 ASN HA H 4.26 0.012 . 754 78 ASN CB C 37.69 0.110 . 755 78 ASN HD21 H 6.67 0.015 . 756 78 ASN C C 178.80 0.000 . 757 79 GLU N N 121.56 0.013 . 758 79 GLU H H 7.97 0.020 . 759 79 GLU CA C 59.46 0.070 . 760 79 GLU HA H 3.98 0.024 . 761 79 GLU CB C 29.78 0.101 . 762 79 GLU HB2 H 2.38 0.025 . 763 79 GLU HB3 H 2.20 0.019 . 764 79 GLU CG C 35.28 0.070 . 765 79 GLU HG2 H 2.94 0.028 . 766 79 GLU HG3 H 2.76 0.021 . 767 79 GLU C C 179.96 0.000 . 768 80 GLU N N 120.00 0.226 . 769 80 GLU H H 8.05 0.029 . 770 80 GLU CA C 58.17 0.119 . 771 80 GLU HA H 3.52 0.021 . 772 80 GLU CB C 29.42 0.017 . 773 80 GLU CG C 44.95 0.000 . 774 80 GLU C C 179.45 0.000 . 775 81 ALA N N 123.80 0.087 . 776 81 ALA H H 8.31 0.137 . 777 81 ALA CA C 54.82 0.115 . 778 81 ALA HA H 3.67 0.026 . 779 81 ALA HB H 1.15 0.012 1 780 81 ALA CB C 17.78 0.121 . 781 81 ALA C C 178.96 0.000 . 782 82 ALA N N 119.33 0.000 . 783 82 ALA H H 7.52 0.023 . 784 82 ALA CA C 54.59 0.123 . 785 82 ALA HA H 4.18 0.019 . 786 82 ALA HB H 1.44 0.013 1 787 82 ALA CB C 18.01 0.172 . 788 82 ALA C C 181.41 0.000 . 789 83 GLU N N 120.94 0.168 . 790 83 GLU H H 7.72 0.030 . 791 83 GLU CA C 58.34 0.029 . 792 83 GLU HA H 4.25 0.018 . 793 83 GLU CB C 29.91 0.075 . 794 83 GLU CG C 42.00 0.000 . 795 83 GLU C C 178.43 0.000 . 796 84 TRP N N 120.54 0.128 . 797 84 TRP H H 8.42 0.019 . 798 84 TRP CA C 61.86 0.060 . 799 84 TRP HA H 4.07 0.034 . 800 84 TRP CB C 29.30 0.050 . 801 84 TRP HB2 H 3.57 0.014 . 802 84 TRP HB3 H 3.67 0.021 . 803 84 TRP CD1 C 126.99 0.000 . 804 84 TRP CE3 C 119.21 0.000 . 805 84 TRP NE1 N 129.13 0.037 . 806 84 TRP HD1 H 7.28 0.048 . 807 84 TRP HE3 H 6.74 0.045 . 808 84 TRP CZ3 C 124.91 0.000 . 809 84 TRP CZ2 C 113.91 0.000 . 810 84 TRP HE1 H 9.47 0.018 . 811 84 TRP HZ3 H 7.81 0.000 . 812 84 TRP CH2 C 122.00 0.000 . 813 84 TRP HZ2 H 6.71 0.000 . 814 84 TRP HH2 H 6.66 0.000 . 815 84 TRP C C 179.71 0.000 . 816 85 ASP N N 119.35 0.021 . 817 85 ASP H H 8.21 0.020 . 818 85 ASP CA C 57.64 0.076 . 819 85 ASP HA H 4.35 0.018 . 820 85 ASP CB C 39.59 0.171 . 821 85 ASP HB2 H 2.91 0.015 . 822 85 ASP HB3 H 2.65 0.019 . 823 85 ASP C C 178.67 0.000 . 824 86 ARG N N 120.41 0.218 . 825 86 ARG H H 7.85 0.022 . 826 86 ARG CA C 59.10 0.024 . 827 86 ARG HA H 3.88 0.018 . 828 86 ARG CB C 31.14 0.204 . 829 86 ARG CG C 27.79 0.042 . 830 86 ARG CD C 42.81 0.105 . 831 86 ARG HD2 H 3.01 0.031 . 832 86 ARG HD3 H 3.17 0.015 . 833 86 ARG C C 178.37 0.000 . 834 87 LEU N N 116.23 0.036 . 835 87 LEU H H 7.57 0.020 . 836 87 LEU CA C 55.07 0.069 . 837 87 LEU HA H 3.93 0.037 . 838 87 LEU CB C 42.94 0.158 . 839 87 LEU HB2 H 1.69 0.002 . 840 87 LEU HB3 H 1.56 0.068 . 841 87 LEU HG H 1.31 0.015 . 842 87 LEU HD1 H 0.65 0.008 1 843 87 LEU HD2 H 0.84 0.026 1 844 87 LEU CD1 C 22.51 0.138 . 845 87 LEU CD2 C 24.99 0.006 . 846 87 LEU C C 176.40 0.000 . 847 88 HIS N N 116.62 0.078 . 848 88 HIS H H 7.65 0.014 . 849 88 HIS CA C 52.95 0.078 . 850 88 HIS HA H 4.63 0.037 . 851 88 HIS CB C 27.76 0.137 . 852 88 HIS HB2 H 2.82 0.037 . 853 88 HIS HB3 H 2.40 0.015 . 854 88 HIS HD2 H 6.18 0.118 . 855 88 HIS HE1 H 7.32 0.027 . 856 89 PRO CA C 63.05 0.025 . 857 89 PRO HA H 4.39 0.047 . 858 89 PRO CB C 31.95 0.141 . 859 89 PRO HB2 H 2.16 0.013 . 860 89 PRO HB3 H 1.78 0.023 . 861 89 PRO CG C 30.85 0.163 . 862 89 PRO C C 177.19 0.000 . 863 90 VAL N N 120.26 0.000 . 864 90 VAL H H 8.22 0.030 . 865 90 VAL CA C 62.15 0.028 . 866 90 VAL HA H 3.98 0.016 . 867 90 VAL CB C 33.39 0.091 . 868 90 VAL HB H 1.94 0.025 . 869 90 VAL HG1 H 0.89 0.020 1 870 90 VAL HG2 H 0.89 0.020 1 871 90 VAL CG1 C 21.11 0.000 . 872 90 VAL CG2 C 21.11 0.000 . 873 90 VAL C C 176.43 0.000 . 874 91 HIS N N 124.93 0.000 . 875 91 HIS H H 8.90 0.033 . 876 91 HIS CA C 55.63 0.086 . 877 91 HIS HA H 4.58 0.020 . 878 91 HIS CB C 29.78 0.213 . 879 91 HIS HB2 H 3.13 0.012 . 880 91 HIS HB3 H 3.08 0.001 . 881 91 HIS CD2 C 119.69 0.000 . 882 91 HIS CE1 C 141.65 0.000 . 883 91 HIS HD2 H 7.11 0.000 . 884 91 HIS HE1 H 8.71 0.000 . 885 91 HIS C C 174.63 0.000 . 886 92 ALA N N 127.22 0.094 . 887 92 ALA H H 8.51 0.022 . 888 92 ALA CA C 52.22 0.230 . 889 92 ALA HA H 4.34 0.008 . 890 92 ALA HB H 1.32 0.015 1 891 92 ALA CB C 19.56 0.134 . 892 92 ALA C C 177.59 0.000 . 893 93 GLY N N 108.70 0.000 . 894 93 GLY H H 8.06 0.026 . 895 93 GLY CA C 44.36 0.000 . 896 93 GLY HA2 H 3.95 0.053 . 897 93 GLY HA3 H 4.08 0.050 . 898 94 PRO CD C 49.55 0.000 . 899 94 PRO CA C 62.86 0.017 . 900 94 PRO HA H 4.39 0.010 . 901 94 PRO CB C 32.43 0.085 . 902 94 PRO HB2 H 1.82 0.016 . 903 94 PRO HB3 H 2.21 0.034 . 904 94 PRO CG C 31.09 0.001 . 905 94 PRO C C 177.05 0.000 . 906 95 ILE N N 121.61 0.000 . 907 95 ILE H H 8.35 0.022 . 908 95 ILE CA C 60.03 0.035 . 909 95 ILE HA H 4.14 0.020 . 910 95 ILE CB C 38.81 0.092 . 911 95 ILE HB H 1.74 0.032 . 912 95 ILE HG2 H 0.81 0.029 1 913 95 ILE CG2 C 17.76 0.127 . 914 95 ILE CG1 C 27.58 0.176 . 915 95 ILE HG12 H 1.41 0.015 . 916 95 ILE HG13 H 1.19 0.018 . 917 95 ILE HD1 H 0.77 0.021 1 918 95 ILE CD1 C 12.41 0.000 . 919 95 ILE C C 175.89 0.000 . 920 96 ALA N N 130.47 0.000 . 921 96 ALA H H 8.37 0.021 . 922 96 ALA CA C 50.55 0.098 . 923 96 ALA HA H 4.46 0.060 . 924 96 ALA HB H 1.31 0.019 1 925 96 ALA CB C 18.10 0.000 . 926 97 PRO CD C 50.31 0.000 . 927 97 PRO CA C 63.91 0.062 . 928 97 PRO HA H 4.29 0.031 . 929 97 PRO CB C 31.81 0.126 . 930 97 PRO CG C 27.71 0.044 . 931 97 PRO C C 178.27 0.000 . 932 98 GLY N N 111.56 0.000 . 933 98 GLY H H 8.73 0.021 . 934 98 GLY CA C 45.44 0.096 . 935 98 GLY HA2 H 3.69 0.019 . 936 98 GLY HA3 H 4.12 0.026 . 937 98 GLY C C 174.38 0.000 . 938 99 GLN N N 119.15 0.000 . 939 99 GLN H H 7.84 0.029 . 940 99 GLN CA C 54.52 0.053 . 941 99 GLN HA H 4.44 0.021 . 942 99 GLN CB C 30.18 0.053 . 943 99 GLN HB2 H 2.10 0.031 . 944 99 GLN HB3 H 2.04 0.024 . 945 99 GLN CG C 33.60 0.000 . 946 99 GLN HG2 H 2.25 0.016 . 947 99 GLN HG3 H 2.34 0.033 . 948 99 GLN HE21 H 7.16 0.000 . 949 99 GLN C C 175.20 0.000 . 950 100 MET N N 120.86 0.097 . 951 100 MET H H 8.51 0.022 . 952 100 MET CA C 54.87 0.081 . 953 100 MET HA H 4.47 0.029 . 954 100 MET CB C 34.78 0.120 . 955 100 MET CG C 31.62 0.148 . 956 100 MET HE H 1.84 0.033 1 957 100 MET C C 176.21 0.000 . 958 101 ARG N N 123.39 0.000 . 959 101 ARG H H 8.76 0.015 . 960 101 ARG CA C 55.13 0.059 . 961 101 ARG HA H 4.43 0.025 . 962 101 ARG CB C 30.44 0.246 . 963 101 ARG HB2 H 2.14 0.044 . 964 101 ARG HB3 H 2.01 0.024 . 965 101 ARG CG C 26.26 0.304 . 966 101 ARG CD C 43.59 0.034 . 967 101 ARG HD2 H 2.76 0.039 . 968 101 ARG HD3 H 2.57 0.016 . 969 101 ARG C C 174.96 0.000 . 970 102 GLU N N 122.81 0.018 . 971 102 GLU H H 8.72 0.014 . 972 102 GLU CA C 54.25 0.093 . 973 102 GLU HA H 4.43 0.006 . 974 102 GLU CB C 30.00 0.000 . 975 102 GLU HB2 H 2.07 0.008 . 976 102 GLU HB3 H 1.93 0.013 . 977 103 PRO CA C 62.71 0.012 . 978 103 PRO HA H 4.11 0.063 . 979 103 PRO CB C 29.70 0.082 . 980 103 PRO CG C 26.12 0.010 . 981 103 PRO C C 177.49 0.000 . 982 104 ARG N N 121.64 0.054 . 983 104 ARG H H 9.75 0.016 . 984 104 ARG CA C 52.99 0.000 . 985 104 ARG HA H 4.84 0.018 . 986 104 ARG CB C 30.61 0.148 . 987 104 ARG C C 176.60 0.000 . 988 105 GLY N N 122.26 0.295 . 989 105 GLY H H 7.54 0.030 . 990 105 GLY CA C 48.54 0.177 . 991 105 GLY HA2 H 3.55 0.035 . 992 105 GLY HA3 H 3.16 0.036 . 993 105 GLY C C 176.19 0.000 . 994 106 SER N N 114.51 0.178 . 995 106 SER H H 9.24 0.023 . 996 106 SER CA C 61.02 0.098 . 997 106 SER HA H 4.01 0.017 . 998 106 SER CB C 61.88 0.017 . 999 106 SER C C 176.87 0.000 . 1000 107 ASP N N 122.52 0.153 . 1001 107 ASP H H 7.31 0.020 . 1002 107 ASP CA C 56.93 0.136 . 1003 107 ASP HA H 4.26 0.041 . 1004 107 ASP CB C 41.30 0.067 . 1005 107 ASP HB2 H 3.35 0.024 . 1006 107 ASP HB3 H 3.15 0.021 . 1007 107 ASP C C 179.85 0.000 . 1008 108 ILE N N 125.27 0.000 . 1009 108 ILE H H 7.39 0.020 . 1010 108 ILE CA C 65.65 0.055 . 1011 108 ILE HA H 2.81 0.032 . 1012 108 ILE CB C 37.45 0.086 . 1013 108 ILE HB H 1.53 0.022 . 1014 108 ILE HG2 H -0.35 0.010 1 1015 108 ILE CG2 C 17.05 0.122 . 1016 108 ILE CG1 C 30.46 0.000 . 1017 108 ILE HG12 H -0.10 0.095 . 1018 108 ILE HG13 H 0.73 0.033 . 1019 108 ILE HD1 H -0.96 0.115 1 1020 108 ILE CD1 C 10.88 0.000 . 1021 108 ILE C C 172.72 0.000 . 1022 109 ALA N N 111.89 0.055 . 1023 109 ALA H H 6.99 0.019 . 1024 109 ALA CA C 50.61 0.144 . 1025 109 ALA HA H 2.26 0.049 . 1026 109 ALA HB H 1.14 0.017 1 1027 109 ALA CB C 18.82 0.147 . 1028 109 ALA C C 177.32 0.000 . 1029 110 GLY N N 101.72 0.000 . 1030 110 GLY H H 6.91 0.018 . 1031 110 GLY CA C 45.49 0.061 . 1032 110 GLY HA2 H 3.45 0.048 . 1033 110 GLY HA3 H 3.55 0.028 . 1034 110 GLY C C 173.82 0.000 . 1035 111 THR N N 112.66 0.053 . 1036 111 THR H H 8.21 0.032 . 1037 111 THR CA C 63.92 0.075 . 1038 111 THR HA H 4.27 0.024 . 1039 111 THR CB C 68.77 0.087 . 1040 111 THR HB H 4.18 0.017 . 1041 111 THR HG2 H 1.18 0.019 1 1042 111 THR CG2 C 22.94 0.120 . 1043 111 THR C C 177.18 0.000 . 1044 112 THR N N 105.68 0.048 . 1045 112 THR H H 7.10 0.021 . 1046 112 THR CA C 60.87 0.083 . 1047 112 THR HA H 4.56 0.021 . 1048 112 THR CB C 69.10 0.102 . 1049 112 THR HB H 4.44 0.026 . 1050 112 THR HG2 H 1.00 0.018 1 1051 112 THR CG2 C 20.44 0.117 . 1052 112 THR C C 173.20 0.000 . 1053 113 SER N N 111.78 0.000 . 1054 113 SER H H 7.07 0.323 . 1055 113 SER CA C 54.17 0.168 . 1056 113 SER HA H 5.27 0.008 . 1057 113 SER CB C 66.71 0.026 . 1058 113 SER C C 173.99 0.000 . 1059 114 THR N N 111.71 0.082 . 1060 114 THR H H 8.74 0.019 . 1061 114 THR CA C 59.29 0.072 . 1062 114 THR HA H 4.51 0.011 . 1063 114 THR CB C 71.31 0.178 . 1064 114 THR HB H 4.70 0.031 . 1065 114 THR HG2 H 0.63 0.030 1 1066 114 THR CG2 C 21.72 0.019 . 1067 114 THR C C 175.90 0.000 . 1068 115 LEU N N 122.34 0.187 . 1069 115 LEU H H 8.81 0.011 . 1070 115 LEU CA C 58.03 0.125 . 1071 115 LEU HA H 3.69 0.075 . 1072 115 LEU CB C 41.43 0.098 . 1073 115 LEU HG H 1.71 0.000 . 1074 115 LEU HD1 H 0.95 0.033 1 1075 115 LEU HD2 H 0.88 0.054 1 1076 115 LEU CD1 C 23.24 0.009 . 1077 115 LEU CD2 C 25.36 0.001 . 1078 115 LEU C C 178.13 0.000 . 1079 116 GLN N N 114.97 0.033 . 1080 116 GLN H H 8.19 0.028 . 1081 116 GLN CA C 59.61 0.048 . 1082 116 GLN HA H 3.73 0.034 . 1083 116 GLN CB C 28.32 0.048 . 1084 116 GLN HB2 H 2.17 0.020 . 1085 116 GLN HB3 H 2.03 0.059 . 1086 116 GLN CG C 34.08 0.000 . 1087 116 GLN C C 179.91 0.000 . 1088 117 GLU N N 119.99 0.335 . 1089 117 GLU H H 7.62 0.013 . 1090 117 GLU CA C 58.67 0.096 . 1091 117 GLU HA H 3.69 0.014 . 1092 117 GLU CB C 27.69 0.116 . 1093 117 GLU HB2 H 2.17 0.036 . 1094 117 GLU HB3 H 1.83 0.039 . 1095 117 GLU CG C 31.70 0.000 . 1096 117 GLU C C 177.70 0.000 . 1097 118 GLN N N 117.68 0.139 . 1098 118 GLN H H 8.09 0.030 . 1099 118 GLN CA C 59.99 0.219 . 1100 118 GLN HA H 3.19 0.066 . 1101 118 GLN CB C 27.82 0.131 . 1102 118 GLN CG C 33.50 0.000 . 1103 118 GLN HG2 H 2.01 0.058 . 1104 118 GLN HG3 H 1.79 0.060 . 1105 118 GLN C C 178.23 0.000 . 1106 119 ILE N N 117.86 0.093 . 1107 119 ILE H H 8.59 0.015 . 1108 119 ILE CA C 64.24 0.098 . 1109 119 ILE HA H 3.74 0.028 . 1110 119 ILE CB C 38.08 0.120 . 1111 119 ILE HB H 1.70 0.032 . 1112 119 ILE HG2 H 0.86 0.036 1 1113 119 ILE CG2 C 17.15 0.027 . 1114 119 ILE CG1 C 31.84 0.000 . 1115 119 ILE HD1 H 0.62 0.010 1 1116 119 ILE CD1 C 12.53 0.042 . 1117 119 ILE C C 179.75 0.000 . 1118 120 GLY N N 111.22 0.052 . 1119 120 GLY H H 8.10 0.020 . 1120 120 GLY CA C 47.50 0.229 . 1121 120 GLY C C 176.22 0.000 . 1122 121 TRP N N 121.43 0.087 . 1123 121 TRP H H 8.19 0.021 . 1124 121 TRP CA C 62.40 0.017 . 1125 121 TRP HA H 4.50 0.020 . 1126 121 TRP CB C 27.64 0.138 . 1127 121 TRP CD1 C 125.30 0.000 . 1128 121 TRP NE1 N 132.02 0.157 . 1129 121 TRP HD1 H 7.23 0.005 . 1130 121 TRP HE3 H 7.20 0.064 . 1131 121 TRP HE1 H 10.71 0.031 . 1132 121 TRP HZ3 H 6.73 0.000 . 1133 121 TRP HZ2 H 6.98 0.007 . 1134 121 TRP HH2 H 6.77 0.000 . 1135 121 TRP C C 179.09 0.000 . 1136 122 MET N N 117.05 0.035 . 1137 122 MET H H 8.49 0.063 . 1138 122 MET CA C 59.45 0.093 . 1139 122 MET HA H 4.05 0.013 . 1140 122 MET CB C 35.21 0.219 . 1141 122 MET HB2 H 1.83 0.006 . 1142 122 MET HB3 H 1.72 0.034 . 1143 122 MET CG C 32.38 0.031 . 1144 122 MET HE H 1.90 0.000 1 1145 122 MET C C 177.64 0.000 . 1146 123 THR N N 104.52 0.059 . 1147 123 THR H H 7.89 0.021 . 1148 123 THR CA C 61.01 0.157 . 1149 123 THR HA H 4.52 0.026 . 1150 123 THR CB C 70.09 0.171 . 1151 123 THR HB H 4.51 0.019 . 1152 123 THR HG2 H 1.01 0.005 1 1153 123 THR CG2 C 21.58 0.063 . 1154 123 THR C C 173.93 0.000 . 1155 124 HIS N N 122.95 0.150 . 1156 124 HIS H H 7.25 0.018 . 1157 124 HIS CA C 57.05 0.039 . 1158 124 HIS HA H 4.23 0.016 . 1159 124 HIS CB C 28.89 0.142 . 1160 124 HIS HB2 H 3.27 0.028 . 1161 124 HIS HB3 H 3.75 0.030 . 1162 124 HIS CD2 C 123.29 0.000 . 1163 124 HIS HD1 H 7.43 0.000 . 1164 124 HIS CE1 C 142.07 0.000 . 1165 124 HIS HD2 H 7.32 0.000 . 1166 124 HIS HE1 H 8.51 0.000 . 1167 124 HIS C C 172.16 0.000 . 1168 125 ASN N N 118.97 0.171 . 1169 125 ASN H H 7.47 0.041 . 1170 125 ASN CA C 49.08 0.000 . 1171 125 ASN HA H 5.06 0.014 . 1172 125 ASN CB C 39.97 0.046 . 1173 125 ASN HB2 H 2.49 0.025 . 1174 125 ASN HB3 H 2.77 0.052 . 1175 125 ASN HD21 H 6.83 0.000 . 1176 126 PRO HA H 3.92 0.039 . 1177 127 PRO CD C 54.53 0.000 . 1178 127 PRO CA C 62.31 0.313 . 1179 127 PRO HA H 4.11 0.015 . 1180 127 PRO CB C 34.79 0.216 . 1181 127 PRO CG C 29.22 0.019 . 1182 127 PRO HG2 H 2.02 0.009 . 1183 127 PRO HG3 H 1.86 0.017 . 1184 127 PRO C C 176.00 0.000 . 1185 128 ILE N N 120.99 0.161 . 1186 128 ILE H H 8.33 0.021 . 1187 128 ILE CA C 61.64 0.093 . 1188 128 ILE HA H 4.05 0.062 . 1189 128 ILE CB C 38.47 0.035 . 1190 128 ILE HB H 1.83 0.051 . 1191 128 ILE HG2 H 1.12 0.046 1 1192 128 ILE HD1 H 0.81 0.021 1 1193 129 PRO CD C 54.98 0.000 . 1194 129 PRO CA C 62.56 0.087 . 1195 129 PRO HA H 4.38 0.077 . 1196 129 PRO CB C 29.12 0.000 . 1197 129 PRO CG C 27.09 0.000 . 1198 129 PRO C C 176.84 0.000 . 1199 130 VAL N N 115.55 0.038 . 1200 130 VAL H H 8.88 0.011 . 1201 130 VAL CA C 65.89 0.044 . 1202 130 VAL HA H 3.39 0.018 . 1203 130 VAL CB C 30.80 0.232 . 1204 130 VAL HB H 1.95 0.027 . 1205 130 VAL HG1 H 0.57 0.006 1 1206 130 VAL HG2 H 1.17 0.024 1 1207 130 VAL CG1 C 23.40 0.000 . 1208 130 VAL C C 176.57 0.000 . 1209 131 GLY N N 105.96 0.000 . 1210 131 GLY H H 7.76 0.026 . 1211 131 GLY CA C 47.09 0.236 . 1212 131 GLY HA2 H 4.10 0.033 . 1213 131 GLY HA3 H 3.55 0.134 . 1214 131 GLY C C 174.87 0.000 . 1215 132 GLU N N 121.23 0.099 . 1216 132 GLU H H 7.54 0.026 . 1217 132 GLU CA C 58.48 0.047 . 1218 132 GLU HA H 3.88 0.041 . 1219 132 GLU CB C 29.18 0.188 . 1220 132 GLU CG C 35.87 0.000 . 1221 132 GLU C C 179.63 0.000 . 1222 133 ILE N N 121.00 0.144 . 1223 133 ILE H H 8.05 0.032 . 1224 133 ILE CA C 65.19 0.080 . 1225 133 ILE HA H 3.20 0.052 . 1226 133 ILE CB C 38.30 0.114 . 1227 133 ILE HB H 1.99 0.029 . 1228 133 ILE HG2 H 0.83 0.029 1 1229 133 ILE HD1 H 0.76 0.037 1 1230 133 ILE C C 176.22 0.000 . 1231 134 TYR N N 116.42 0.107 . 1232 134 TYR H H 7.26 0.026 . 1233 134 TYR CA C 56.28 0.113 . 1234 134 TYR HA H 3.54 0.018 . 1235 134 TYR CB C 37.31 0.289 . 1236 134 TYR HB2 H 3.00 0.070 . 1237 134 TYR HB3 H 2.54 0.016 . 1238 134 TYR CD1 C 131.73 0.000 . 1239 134 TYR HD1 H 6.97 0.052 . 1240 134 TYR HE1 H 6.67 0.025 . 1241 134 TYR HE2 H 6.78 0.000 . 1242 134 TYR HD2 H 7.09 0.000 . 1243 134 TYR C C 178.35 0.000 . 1244 135 LYS N N 115.89 0.082 . 1245 135 LYS H H 7.92 0.025 . 1246 135 LYS CA C 60.39 0.075 . 1247 135 LYS HA H 3.49 0.107 . 1248 135 LYS CB C 33.33 0.112 . 1249 135 LYS HZ H 7.37 0.000 1 1250 135 LYS C C 177.73 0.000 . 1251 136 ARG N N 117.36 0.119 . 1252 136 ARG H H 7.46 0.017 . 1253 136 ARG CA C 59.94 0.059 . 1254 136 ARG HA H 3.93 0.042 . 1255 136 ARG CB C 29.64 0.014 . 1256 136 ARG CG C 27.84 0.000 . 1257 136 ARG CD C 45.28 0.101 . 1258 136 ARG C C 179.28 0.000 . 1259 137 TRP N N 121.52 0.048 . 1260 137 TRP H H 7.88 0.012 . 1261 137 TRP CA C 58.51 0.208 . 1262 137 TRP HA H 4.55 0.023 . 1263 137 TRP CB C 42.22 0.000 . 1264 137 TRP HB2 H 3.97 0.058 . 1265 137 TRP HB3 H 2.92 0.040 . 1266 137 TRP CD1 C 124.85 0.000 . 1267 137 TRP CE3 C 119.65 0.000 . 1268 137 TRP NE1 N 129.02 0.097 . 1269 137 TRP HD1 H 6.94 0.054 . 1270 137 TRP HE3 H 7.52 0.037 . 1271 137 TRP CZ3 C 124.09 0.000 . 1272 137 TRP CZ2 C 114.69 0.000 . 1273 137 TRP HE1 H 9.85 0.008 . 1274 137 TRP HZ3 H 6.68 0.037 . 1275 137 TRP CH2 C 123.31 0.000 . 1276 137 TRP HZ2 H 7.08 0.000 . 1277 137 TRP HH2 H 7.09 0.000 . 1278 137 TRP C C 178.50 0.000 . 1279 138 ILE N N 118.77 0.032 . 1280 138 ILE H H 8.38 0.033 . 1281 138 ILE CA C 65.40 0.120 . 1282 138 ILE HA H 3.23 0.030 . 1283 138 ILE CB C 29.90 0.206 . 1284 138 ILE HB H 2.04 0.059 . 1285 138 ILE HG2 H 0.22 0.028 1 1286 138 ILE CG2 C 17.74 0.000 . 1287 138 ILE HD1 H -0.01 0.013 1 1288 138 ILE CD1 C 14.43 0.000 . 1289 138 ILE C C 178.29 0.000 . 1290 139 ILE N N 120.76 0.218 . 1291 139 ILE H H 8.72 0.023 . 1292 139 ILE CA C 64.06 0.027 . 1293 139 ILE HA H 3.54 0.107 . 1294 139 ILE CB C 33.02 0.268 . 1295 139 ILE HB H 1.93 0.033 . 1296 139 ILE HG2 H 0.98 0.055 1 1297 139 ILE CG1 C 27.16 0.000 . 1298 139 ILE HD1 H 0.88 0.041 1 1299 139 ILE CD1 C 17.75 0.151 . 1300 139 ILE C C 177.78 0.000 . 1301 140 LEU N N 121.51 0.000 . 1302 140 LEU H H 8.18 0.027 . 1303 140 LEU CA C 58.89 0.095 . 1304 140 LEU HA H 4.06 0.050 . 1305 140 LEU CB C 41.75 0.084 . 1306 140 LEU HB2 H 1.73 0.040 . 1307 140 LEU HB3 H 2.00 0.030 . 1308 140 LEU CG C 31.92 0.000 . 1309 140 LEU HG H 1.69 0.006 . 1310 140 LEU HD1 H 0.92 0.039 1 1311 140 LEU HD2 H 0.81 0.041 1 1312 140 LEU CD1 C 23.79 0.043 . 1313 140 LEU CD2 C 24.82 0.028 . 1314 140 LEU C C 180.76 0.000 . 1315 141 GLY N N 107.47 0.089 . 1316 141 GLY H H 8.11 0.025 . 1317 141 GLY CA C 47.40 0.134 . 1318 141 GLY HA2 H 3.73 0.060 . 1319 141 GLY HA3 H 3.87 0.020 . 1320 141 GLY C C 175.62 0.000 . 1321 142 LEU N N 122.48 0.028 . 1322 142 LEU H H 9.35 0.010 . 1323 142 LEU CA C 57.98 0.053 . 1324 142 LEU HA H 3.93 0.027 . 1325 142 LEU CB C 42.36 0.186 . 1326 142 LEU HB2 H 2.21 0.052 . 1327 142 LEU HB3 H 1.93 0.037 . 1328 142 LEU CG C 26.86 0.000 . 1329 142 LEU HG H 1.63 0.004 . 1330 142 LEU HD1 H 0.64 0.060 1 1331 142 LEU HD2 H 0.26 0.058 1 1332 142 LEU CD1 C 25.73 0.000 . 1333 142 LEU CD2 C 22.27 0.000 . 1334 142 LEU C C 178.93 0.000 . 1335 143 ASN N N 116.82 0.303 . 1336 143 ASN H H 8.62 0.038 . 1337 143 ASN CA C 56.70 0.000 . 1338 143 ASN HA H 4.24 0.053 . 1339 143 ASN CB C 38.93 0.270 . 1340 143 ASN HB2 H 2.57 0.055 . 1341 143 ASN HB3 H 2.93 0.012 . 1342 143 ASN HD21 H 7.90 0.000 . 1343 143 ASN C C 177.84 0.000 . 1344 144 LYS N N 118.87 0.245 . 1345 144 LYS H H 7.51 0.016 . 1346 144 LYS CA C 59.95 0.113 . 1347 144 LYS HA H 3.98 0.031 . 1348 144 LYS CB C 32.60 0.089 . 1349 144 LYS CG C 25.46 0.066 . 1350 144 LYS CD C 29.88 0.000 . 1351 144 LYS CE C 42.02 0.000 . 1352 144 LYS HE2 H 2.83 0.009 . 1353 144 LYS HE3 H 2.70 0.019 . 1354 144 LYS HZ H 7.31 0.000 1 1355 144 LYS C C 178.88 0.000 . 1356 145 ILE N N 119.81 0.189 . 1357 145 ILE H H 7.87 0.025 . 1358 145 ILE CA C 65.07 0.047 . 1359 145 ILE HA H 3.68 0.044 . 1360 145 ILE CB C 33.03 0.000 . 1361 145 ILE HB H 1.77 0.041 . 1362 145 ILE HG2 H 0.48 0.023 1 1363 145 ILE CG2 C 17.73 0.045 . 1364 145 ILE HD1 H 0.53 0.034 1 1365 145 ILE CD1 C 14.88 0.000 . 1366 145 ILE C C 178.24 0.000 . 1367 146 VAL N N 117.23 0.000 . 1368 146 VAL H H 8.36 0.029 . 1369 146 VAL CA C 65.05 0.135 . 1370 146 VAL HA H 3.96 0.042 . 1371 146 VAL CB C 31.95 0.000 . 1372 146 VAL HB H 2.18 0.030 . 1373 146 VAL HG1 H 0.96 0.063 1 1374 146 VAL HG2 H 0.94 0.034 1 1375 146 VAL CG1 C 20.93 0.000 . 1376 146 VAL CG2 C 21.47 0.002 . 1377 146 VAL C C 179.01 0.000 . 1378 147 ARG N N 117.90 0.150 . 1379 147 ARG H H 7.49 0.035 . 1380 147 ARG CA C 57.99 0.026 . 1381 147 ARG HA H 4.08 0.065 . 1382 147 ARG CB C 30.15 0.247 . 1383 147 ARG HB2 H 2.04 0.033 . 1384 147 ARG HB3 H 1.95 0.040 . 1385 147 ARG CG C 27.32 0.000 . 1386 147 ARG CD C 43.30 0.000 . 1387 147 ARG C C 178.07 0.000 . 1388 148 MET N N 117.93 0.033 . 1389 148 MET H H 7.85 0.016 . 1390 148 MET CA C 57.99 0.010 . 1391 148 MET HA H 4.16 0.028 . 1392 148 MET CB C 39.68 0.299 . 1393 148 MET HB2 H 1.99 0.034 . 1394 148 MET HB3 H 1.86 0.025 . 1395 148 MET CG C 40.51 0.006 . 1396 148 MET HE H 1.56 0.000 1 1397 148 MET C C 179.10 0.000 . 1398 149 TYR N N 117.38 0.044 . 1399 149 TYR H H 8.62 0.020 . 1400 149 TYR CA C 56.90 0.442 . 1401 149 TYR HA H 4.65 0.048 . 1402 149 TYR CB C 40.10 0.286 . 1403 149 TYR HB2 H 3.17 0.035 . 1404 149 TYR HB3 H 2.86 0.035 . 1405 149 TYR CD1 C 132.04 0.000 . 1406 149 TYR HD1 H 7.01 0.039 . 1407 149 TYR HE1 H 6.68 0.019 . 1408 149 TYR HE2 H 6.71 0.004 . 1409 149 TYR HD2 H 7.23 0.000 . 1410 149 TYR C C 177.48 0.000 . 1411 150 SER N N 119.35 0.054 . 1412 150 SER H H 8.08 0.024 . 1413 150 SER CA C 57.49 0.000 . 1414 150 SER HA H 4.24 0.064 . 1415 150 SER CB C 63.69 0.000 . 1416 150 SER HB2 H 4.08 0.018 . 1417 150 SER HB3 H 3.88 0.033 . stop_ save_