data_6447 #Corrected using PDB structure: 1Y7XA # #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 # 28 K HA 4.18 4.93 # 29 V HA 3.64 4.51 # 36 L HA 5.46 4.41 # 40 P HA 4.81 2.97 # 43 Y HA 3.95 4.75 # 64 Q HA 5.16 4.45 # 70 A HA 4.99 4.27 # 73 E HA 4.38 6.30 # 77 R HA 4.17 3.46 # 84 T HA 3.12 3.97 # 96 Y HA 4.27 5.33 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 59 I CB 36.59 44.35 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 6 V N 126.71 112.79 # 21 F N 115.31 128.49 # 29 V N 128.81 115.36 # 30 V N 125.41 114.91 # 73 E N 118.11 132.58 # 75 W N 118.21 129.84 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 88 W H 8.48 10.81 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.04 -0.89 -0.71 N/A 0.11 -0.15 # #bmr6447.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6447.str file): #HA CA CB CO N HN #N/A -0.80 -0.80 N/A +0.11 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.20 +/-0.22 N/A +/-0.52 +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.570 0.956 0.985 N/A 0.589 0.327 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.192 1.033 1.106 N/A 2.610 0.411 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a two-repeat fragment of major vault protein ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kozlov G. . . 2 Vavelyuk O. . . 3 Minailiuc O. . . 4 Banville D. . . 5 Gehring K. . . 6 Ekiel I. . . stop_ _BMRB_accession_number 6447 _BMRB_flat_file_name bmr6447.str _Entry_type new _Submission_date 2004-12-28 _Accession_date 2004-12-28 _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' 508 '13C chemical shifts' 204 '15N chemical shifts' 110 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structure of a Two-repeat Fragment of Major Vault Protein. ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 16373071 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kozlov G. . . 2 Vavelyuk O. . . 3 Minailiuc O. . . 4 Banville D. . . 5 Gehring K. . . 6 Ekiel I. . . stop_ _Journal_abbreviation "J. Mol. Biol." _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year 2005 loop_ _Keyword "structural repeats" "beta-sheet modules" stop_ save_ ################################## # Molecular system description # ################################## save_system _Saveframe_category molecular_system _Mol_system_name "Major vault protein" _Abbreviation_common "Major vault protein" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "mv_protein" $mv_protein stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1Y7X ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_mv_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Major vault protein" _Name_variant . _Abbreviation_common "Major vault protein" _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; GSHMQVVLPNTALHLKALLD FEDKDGDKVVAGDEWLFEGP GTYIPRKEVEVVEIIQATII RQNQALRLRARKECWDRDGK ERVTGEEWLVTTVGAYLPAV FEEVLDLVDAVIL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 GLN 6 VAL 7 VAL 8 LEU 9 PRO 10 ASN 11 THR 12 ALA 13 LEU 14 HIS 15 LEU 16 LYS 17 ALA 18 LEU 19 LEU 20 ASP 21 PHE 22 GLU 23 ASP 24 LYS 25 ASP 26 GLY 27 ASP 28 LYS 29 VAL 30 VAL 31 ALA 32 GLY 33 ASP 34 GLU 35 TRP 36 LEU 37 PHE 38 GLU 39 GLY 40 PRO 41 GLY 42 THR 43 TYR 44 ILE 45 PRO 46 ARG 47 LYS 48 GLU 49 VAL 50 GLU 51 VAL 52 VAL 53 GLU 54 ILE 55 ILE 56 GLN 57 ALA 58 THR 59 ILE 60 ILE 61 ARG 62 GLN 63 ASN 64 GLN 65 ALA 66 LEU 67 ARG 68 LEU 69 ARG 70 ALA 71 ARG 72 LYS 73 GLU 74 CYS 75 TRP 76 ASP 77 ARG 78 ASP 79 GLY 80 LYS 81 GLU 82 ARG 83 VAL 84 THR 85 GLY 86 GLU 87 GLU 88 TRP 89 LEU 90 VAL 91 THR 92 THR 93 VAL 94 GLY 95 ALA 96 TYR 97 LEU 98 PRO 99 ALA 100 VAL 101 PHE 102 GLU 103 GLU 104 VAL 105 LEU 106 ASP 107 LEU 108 VAL 109 ASP 110 ALA 111 VAL 112 ILE 113 LEU stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $mv_protein Human 9606 Eukaryota Metazoa Homo sapiens 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 $mv_protein "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 _Isotopic_labeling $mv_protein 1 mM "[U-15N]" bis-Tris 20 mM . NaCl 150 mM . CaCl2 2 mM . DTT 15 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.1 loop_ _Task "collection" "processing" stop_ _Details ; Bruker Biospin ; save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task "data analysis" stop_ _Details Wuthrich save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.6 loop_ _Task "structure solution" stop_ _Details Guentert save_ save_Xplor-NIH _Saveframe_category software _Name Xplor-NIH _Version 2.9.2 loop_ _Task refinement stop_ _Details Clore save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 3D 15N-separated NOESY HNHA 2D NOESY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH temperature 303 . K 'ionic strength' 150 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 "methyl protons" ppm 0.00 external direct . . . 1.00000 DSS N 15 "methyl protons" ppm 0.00 external indirect . . . 0.101329118 DSS C 13 "methyl protons" ppm 0.00 external indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "mv_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 3 HIS N N 125.11 0.25 1 2 3 HIS H H 8.10 0.01 1 3 3 HIS CA C 55.80 0.20 1 4 3 HIS CB C 30.50 0.20 1 5 4 MET N N 118.21 0.25 1 6 4 MET H H 7.96 0.01 1 7 4 MET CA C 55.90 0.20 1 8 4 MET HA H 4.47 0.01 1 9 4 MET CB C 34.00 0.20 1 10 4 MET HB2 H 1.80 0.01 2 11 4 MET HG2 H 2.29 0.01 2 12 5 GLN N N 121.71 0.25 1 13 5 GLN H H 8.86 0.01 1 14 5 GLN CA C 54.70 0.20 1 15 5 GLN HA H 4.63 0.01 1 16 5 GLN CB C 31.40 0.20 1 17 5 GLN HB2 H 1.96 0.01 2 18 5 GLN HB3 H 1.87 0.01 2 19 5 GLN HG2 H 2.16 0.01 2 20 5 GLN HE21 H 7.40 0.01 2 21 5 GLN HE22 H 6.33 0.01 2 22 6 VAL N N 126.71 0.25 1 23 6 VAL H H 8.75 0.01 1 25 6 VAL HA H 4.06 0.01 1 27 6 VAL HB H 1.92 0.01 1 28 6 VAL HG1 H 0.93 0.01 2 30 7 VAL H H 9.09 0.01 1 31 7 VAL CA C 61.60 0.20 1 32 7 VAL HA H 4.16 0.01 1 33 7 VAL CB C 32.40 0.20 1 34 7 VAL HB H 1.88 0.01 1 35 7 VAL HG1 H 0.87 0.01 2 36 7 VAL HG2 H 0.82 0.01 2 37 8 LEU N N 128.91 0.25 1 38 8 LEU H H 8.37 0.01 1 39 8 LEU HA H 4.38 0.01 1 40 8 LEU HB2 H 1.75 0.01 2 41 8 LEU HB3 H 1.55 0.01 2 42 8 LEU HG H 1.60 0.01 1 43 8 LEU HD1 H 0.92 0.01 2 44 8 LEU HD2 H 0.85 0.01 2 45 9 PRO CA C 63.20 0.20 1 46 9 PRO HA H 3.82 0.01 1 47 9 PRO CB C 31.70 0.20 1 48 9 PRO HB2 H 2.21 0.01 2 49 9 PRO HB3 H 1.99 0.01 2 50 9 PRO HG2 H 2.09 0.01 2 51 9 PRO HG3 H 1.76 0.01 2 52 10 ASN N N 113.41 0.25 1 53 10 ASN H H 9.21 0.01 1 54 10 ASN CA C 54.60 0.20 1 55 10 ASN HA H 4.07 0.01 1 56 10 ASN CB C 36.70 0.20 1 57 10 ASN HB2 H 3.02 0.01 2 58 10 ASN HB3 H 2.83 0.01 2 59 10 ASN HD21 H 6.71 0.01 2 60 10 ASN HD22 H 7.49 0.01 2 61 11 THR N N 105.51 0.25 1 62 11 THR H H 7.57 0.01 1 63 11 THR CA C 59.90 0.20 1 64 11 THR HA H 5.22 0.01 1 65 11 THR CB C 73.50 0.20 1 66 11 THR HB H 3.99 0.01 1 67 11 THR HG2 H 1.03 0.01 1 68 12 ALA N N 117.71 0.25 1 69 12 ALA H H 9.02 0.01 1 70 12 ALA CA C 50.30 0.20 1 71 12 ALA HA H 5.04 0.01 1 72 12 ALA HB H 1.12 0.01 1 73 12 ALA CB C 25.00 0.20 1 74 13 LEU N N 116.51 0.25 1 75 13 LEU H H 8.99 0.01 1 76 13 LEU CA C 53.40 0.20 1 77 13 LEU HA H 4.82 0.01 1 78 13 LEU CB C 42.20 0.20 1 79 13 LEU HB2 H 0.85 0.01 2 80 13 LEU HB3 H 0.59 0.01 2 81 13 LEU HD1 H 0.07 0.01 2 82 14 HIS N N 122.31 0.25 1 83 14 HIS H H 8.60 0.01 1 84 14 HIS CA C 52.50 0.20 1 85 14 HIS HA H 4.83 0.01 1 86 14 HIS CB C 30.20 0.20 1 87 14 HIS HB2 H 3.33 0.01 2 88 14 HIS HB3 H 2.62 0.01 2 89 14 HIS HD2 H 7.03 0.01 1 90 14 HIS HE1 H 8.48 0.01 1 91 15 LEU N N 129.41 0.25 1 92 15 LEU H H 8.95 0.01 1 93 15 LEU CA C 53.10 0.20 1 94 15 LEU HA H 4.82 0.01 1 95 15 LEU CB C 41.30 0.20 1 96 15 LEU HB2 H 0.99 0.01 1 97 15 LEU HG H 0.54 0.01 1 98 15 LEU HD1 H 0.22 0.01 2 99 15 LEU HD2 H -0.17 0.01 2 100 16 LYS N N 118.01 0.25 1 101 16 LYS H H 8.19 0.01 1 102 16 LYS CA C 54.20 0.20 1 103 16 LYS HA H 5.15 0.01 1 104 16 LYS CB C 37.40 0.20 1 105 16 LYS HB2 H 1.22 0.01 2 106 16 LYS HG2 H 1.47 0.01 2 107 17 ALA N N 127.51 0.25 1 108 17 ALA H H 9.18 0.01 1 109 17 ALA CA C 52.30 0.20 1 110 17 ALA HA H 5.00 0.01 1 111 17 ALA HB H 1.86 0.01 1 112 17 ALA CB C 19.40 0.20 1 113 18 LEU N N 126.21 0.25 1 114 18 LEU H H 9.74 0.01 1 115 18 LEU CA C 53.00 0.20 1 116 18 LEU HA H 4.30 0.01 1 117 18 LEU CB C 45.90 0.20 1 118 18 LEU HB2 H 1.54 0.01 2 119 18 LEU HD1 H 0.82 0.01 2 120 18 LEU HD2 H 0.76 0.01 2 121 19 LEU N N 126.71 0.25 1 122 19 LEU H H 8.63 0.01 1 123 19 LEU CA C 53.00 0.20 1 124 19 LEU HA H 4.57 0.01 1 125 19 LEU CB C 47.40 0.20 1 126 19 LEU HB2 H 1.81 0.01 2 127 19 LEU HB3 H 1.18 0.01 2 128 19 LEU HG H 1.36 0.01 1 129 19 LEU HD1 H 0.92 0.01 2 130 20 ASP N N 117.91 0.25 1 131 20 ASP H H 8.08 0.01 1 132 20 ASP CA C 54.10 0.20 1 133 20 ASP HA H 4.92 0.01 1 134 20 ASP CB C 40.90 0.20 1 135 20 ASP HB2 H 2.72 0.01 2 136 20 ASP HB3 H 2.53 0.01 2 137 21 PHE N N 115.31 0.25 1 138 21 PHE H H 8.63 0.01 1 139 21 PHE CA C 57.20 0.20 1 140 21 PHE HA H 4.72 0.01 1 141 21 PHE CB C 40.10 0.20 1 142 21 PHE HB2 H 3.14 0.01 2 143 21 PHE HB3 H 2.83 0.01 2 144 21 PHE HD1 H 7.09 0.01 2 145 21 PHE HE1 H 7.18 0.01 2 146 22 GLU N N 118.41 0.25 1 147 22 GLU H H 8.27 0.01 1 148 22 GLU CA C 54.60 0.20 1 149 22 GLU HA H 4.73 0.01 1 150 22 GLU CB C 31.70 0.20 1 151 22 GLU HB2 H 1.79 0.01 2 152 23 ASP N N 125.51 0.25 1 153 23 ASP H H 8.80 0.01 1 154 23 ASP CA C 52.90 0.20 1 155 23 ASP HA H 4.69 0.01 1 156 23 ASP CB C 41.70 0.20 1 157 23 ASP HB2 H 2.87 0.01 2 158 23 ASP HB3 H 2.64 0.01 2 159 24 LYS N N 118.51 0.25 1 160 24 LYS H H 8.56 0.01 1 161 24 LYS CA C 58.30 0.20 1 162 24 LYS HA H 4.06 0.01 1 164 24 LYS HB2 H 1.80 0.01 2 165 24 LYS HG2 H 1.38 0.01 2 166 25 ASP N N 117.21 0.25 1 167 25 ASP H H 8.09 0.01 1 168 25 ASP CA C 54.50 0.20 1 169 25 ASP HA H 4.65 0.01 1 170 25 ASP CB C 41.10 0.20 1 171 25 ASP HB2 H 2.73 0.01 2 172 25 ASP HB3 H 2.62 0.01 2 173 26 GLY N N 107.61 0.25 1 174 26 GLY H H 8.10 0.01 1 175 26 GLY CA C 45.00 0.20 1 176 26 GLY HA2 H 4.09 0.01 2 177 26 GLY HA3 H 3.64 0.01 2 178 27 ASP N N 121.01 0.25 1 179 27 ASP H H 8.02 0.01 1 181 27 ASP HA H 4.48 0.01 1 183 27 ASP HB2 H 2.48 0.01 2 184 27 ASP HB3 H 2.35 0.01 2 185 28 LYS N N 121.01 0.25 1 186 28 LYS H H 8.17 0.01 1 187 28 LYS CA C 56.40 0.20 1 188 28 LYS HA H 4.14 0.01 1 189 28 LYS CB C 32.50 0.20 1 190 28 LYS HB2 H 1.58 0.01 2 191 28 LYS HG2 H 1.26 0.01 2 192 28 LYS HG3 H 1.17 0.01 2 193 29 VAL N N 128.81 0.25 1 194 29 VAL H H 8.63 0.01 1 195 29 VAL HA H 3.60 0.01 1 196 29 VAL HB H 0.55 0.01 1 197 29 VAL HG1 H 0.38 0.01 2 198 29 VAL HG2 H 0.05 0.01 2 199 30 VAL N N 125.41 0.25 1 200 30 VAL H H 8.08 0.01 1 201 30 VAL CA C 60.00 0.20 1 202 30 VAL HA H 4.27 0.01 1 204 30 VAL HB H 1.87 0.01 1 205 30 VAL HG1 H 0.89 0.01 2 206 30 VAL HG2 H 0.74 0.01 2 207 31 ALA N N 125.11 0.25 1 208 31 ALA H H 8.84 0.01 1 209 31 ALA CA C 54.00 0.20 1 210 31 ALA HA H 3.48 0.01 1 211 31 ALA HB H 1.19 0.01 1 212 31 ALA CB C 18.20 0.20 1 213 32 GLY N N 111.71 0.25 1 214 32 GLY H H 9.06 0.01 1 215 32 GLY CA C 44.80 0.20 1 216 32 GLY HA3 H 4.57 0.01 2 217 33 ASP N N 123.31 0.25 1 218 33 ASP H H 8.86 0.01 1 219 33 ASP CA C 56.10 0.20 1 220 33 ASP HA H 4.77 0.01 1 221 33 ASP CB C 41.00 0.20 1 222 33 ASP HB2 H 3.01 0.01 2 223 33 ASP HB3 H 2.74 0.01 2 224 34 GLU N N 116.31 0.25 1 225 34 GLU H H 8.40 0.01 1 226 34 GLU CA C 55.10 0.20 1 227 34 GLU HA H 5.70 0.01 1 228 34 GLU CB C 35.50 0.20 1 229 34 GLU HB2 H 1.98 0.01 2 230 34 GLU HG2 H 2.21 0.01 2 231 35 TRP N N 119.41 0.25 1 232 35 TRP H H 8.49 0.01 1 233 35 TRP CA C 57.30 0.20 1 234 35 TRP HA H 4.66 0.01 1 235 35 TRP CB C 30.70 0.20 1 236 35 TRP HB2 H 3.60 0.01 2 237 35 TRP HB3 H 3.22 0.01 2 238 35 TRP NE1 N 130.20 0.25 1 239 35 TRP HD1 H 7.10 0.01 1 240 35 TRP HE3 H 7.03 0.01 1 241 35 TRP HE1 H 10.26 0.01 1 242 35 TRP HZ3 H 6.86 0.01 1 243 35 TRP HZ2 H 7.56 0.01 1 244 35 TRP HH2 H 7.10 0.01 1 245 36 LEU N N 115.31 0.25 1 246 36 LEU H H 8.54 0.01 1 247 36 LEU CA C 52.70 0.20 1 248 36 LEU HA H 5.42 0.01 1 249 36 LEU CB C 44.60 0.20 1 250 36 LEU HB2 H 1.77 0.01 2 251 36 LEU HB3 H 1.49 0.01 2 252 36 LEU HD1 H 0.94 0.01 2 253 36 LEU HD2 H 0.61 0.01 2 254 37 PHE N N 122.11 0.25 1 255 37 PHE H H 8.75 0.01 1 257 37 PHE HA H 4.81 0.01 1 259 37 PHE HB2 H 2.85 0.01 2 260 37 PHE HZ H 7.22 0.01 1 261 37 PHE HD1 H 7.26 0.01 3 262 37 PHE HE1 H 7.14 0.01 3 264 38 GLU H H 8.70 0.01 1 265 38 GLU CA C 56.70 0.20 1 266 38 GLU HA H 4.14 0.01 1 267 38 GLU CB C 30.50 0.20 1 268 38 GLU HB2 H 2.05 0.01 2 269 38 GLU HB3 H 1.72 0.01 2 270 38 GLU HG2 H 1.87 0.01 2 271 39 GLY N N 107.81 0.25 1 272 39 GLY H H 8.44 0.01 1 273 39 GLY HA2 H 3.63 0.01 2 274 39 GLY HA3 H 3.48 0.01 2 275 40 PRO CA C 60.50 0.20 1 276 40 PRO HA H 4.77 0.01 1 277 40 PRO CB C 34.80 0.20 1 278 40 PRO HB2 H 1.96 0.01 2 279 40 PRO HB3 H 1.89 0.01 2 280 40 PRO HG2 H 2.19 0.01 2 281 41 GLY N N 107.81 0.25 1 282 41 GLY H H 8.40 0.01 1 283 41 GLY CA C 45.70 0.20 1 284 41 GLY HA2 H 4.29 0.01 2 285 41 GLY HA3 H 4.19 0.01 2 286 42 THR N N 115.81 0.25 1 287 42 THR H H 8.96 0.01 1 289 42 THR HA H 4.80 0.01 1 291 42 THR HB H 3.91 0.01 1 292 42 THR HG2 H 0.99 0.01 1 294 43 TYR H H 9.12 0.01 1 295 43 TYR CA C 57.10 0.20 1 296 43 TYR HA H 3.91 0.01 1 297 43 TYR CB C 40.50 0.20 1 298 43 TYR HB2 H 2.28 0.01 2 299 43 TYR HB3 H 1.94 0.01 2 300 43 TYR HE1 H 6.35 0.01 3 301 43 TYR HD1 H 6.18 0.01 3 302 44 ILE N N 128.11 0.25 1 303 44 ILE H H 7.22 0.01 1 304 44 ILE HA H 4.20 0.01 1 305 44 ILE HB H 1.53 0.01 1 306 44 ILE HG2 H 0.70 0.01 1 307 44 ILE HG12 H 1.30 0.01 2 308 44 ILE HG13 H 0.98 0.01 2 309 44 ILE HD1 H 0.70 0.01 1 310 45 PRO CA C 62.70 0.20 1 311 45 PRO HA H 3.94 0.01 1 312 45 PRO CB C 33.20 0.20 1 313 45 PRO HB2 H 2.20 0.01 2 314 45 PRO HG2 H 1.59 0.01 2 315 46 ARG N N 114.51 0.25 1 316 46 ARG H H 8.08 0.01 1 317 46 ARG CA C 54.70 0.20 1 318 46 ARG HA H 4.61 0.01 1 319 46 ARG CB C 33.50 0.20 1 320 46 ARG HB2 H 1.74 0.01 2 321 47 LYS N N 119.91 0.25 1 322 47 LYS H H 8.50 0.01 1 323 47 LYS CA C 58.70 0.20 1 324 47 LYS HA H 3.95 0.01 1 325 47 LYS CB C 32.20 0.20 1 326 47 LYS HB2 H 1.63 0.01 2 327 47 LYS HG2 H 1.34 0.01 2 328 48 GLU N N 114.31 0.25 1 329 48 GLU H H 9.11 0.01 1 330 48 GLU CA C 58.90 0.20 1 331 48 GLU HA H 3.90 0.01 1 332 48 GLU CB C 29.90 0.20 1 333 48 GLU HB2 H 1.74 0.01 2 334 48 GLU HB3 H 1.61 0.01 2 335 48 GLU HG2 H 2.31 0.01 2 336 49 VAL N N 117.31 0.25 1 337 49 VAL H H 7.64 0.01 1 338 49 VAL CA C 61.60 0.20 1 339 49 VAL HA H 4.59 0.01 1 340 49 VAL CB C 36.00 0.20 1 341 49 VAL HB H 1.76 0.01 1 342 49 VAL HG1 H 1.03 0.01 2 343 49 VAL HG2 H 0.81 0.01 2 344 50 GLU N N 128.31 0.25 1 345 50 GLU H H 9.25 0.01 1 346 50 GLU CA C 53.90 0.20 1 347 50 GLU HA H 4.99 0.01 1 348 50 GLU CB C 33.30 0.20 1 349 50 GLU HB2 H 1.80 0.01 2 350 50 GLU HB3 H 1.77 0.01 2 351 50 GLU HG2 H 1.85 0.01 2 352 51 VAL N N 124.31 0.25 1 353 51 VAL H H 8.60 0.01 1 354 51 VAL CA C 61.60 0.20 1 355 51 VAL HA H 3.90 0.01 1 356 51 VAL CB C 30.60 0.20 1 357 51 VAL HB H 1.93 0.01 1 358 51 VAL HG1 H 0.62 0.01 2 359 52 VAL N N 128.81 0.25 1 360 52 VAL H H 8.95 0.01 1 361 52 VAL CA C 64.90 0.20 1 362 52 VAL HA H 3.44 0.01 1 363 52 VAL CB C 32.90 0.20 1 364 52 VAL HB H 0.99 0.01 1 365 52 VAL HG1 H 0.46 0.01 2 366 52 VAL HG2 H 0.33 0.01 2 367 53 GLU N N 108.91 0.25 1 368 53 GLU H H 7.15 0.01 1 369 53 GLU CA C 54.50 0.20 1 370 53 GLU HA H 4.50 0.01 1 371 53 GLU CB C 33.10 0.20 1 372 53 GLU HB2 H 1.96 0.01 2 373 53 GLU HB3 H 1.93 0.01 2 374 53 GLU HG2 H 2.25 0.01 2 375 54 ILE N N 121.01 0.25 1 376 54 ILE H H 8.63 0.01 1 377 54 ILE CA C 61.10 0.20 1 378 54 ILE HA H 4.52 0.01 1 379 54 ILE CB C 39.00 0.20 1 380 54 ILE HB H 1.65 0.01 1 381 54 ILE HG13 H 0.75 0.01 2 382 54 ILE HG12 H 1.44 0.01 2 383 54 ILE HD1 H 0.55 0.01 1 384 55 ILE N N 127.61 0.25 1 385 55 ILE H H 9.30 0.01 1 386 55 ILE CA C 59.80 0.20 1 387 55 ILE HA H 4.24 0.01 1 388 55 ILE CB C 39.80 0.20 1 389 55 ILE HB H 1.59 0.01 1 390 55 ILE HG13 H 0.74 0.01 2 391 55 ILE HG12 H 1.29 0.01 2 392 55 ILE HD1 H 0.62 0.01 1 393 56 GLN N N 123.01 0.25 1 394 56 GLN H H 8.64 0.01 1 395 56 GLN CA C 53.80 0.20 1 396 56 GLN HA H 4.62 0.01 1 397 56 GLN CB C 31.10 0.20 1 398 56 GLN HB2 H 2.09 0.01 2 399 56 GLN HB3 H 1.88 0.01 2 400 56 GLN HG2 H 2.26 0.01 2 401 56 GLN HE21 H 6.72 0.01 1 402 56 GLN HE22 H 7.46 0.01 1 403 57 ALA N N 122.21 0.25 1 404 57 ALA H H 7.94 0.01 1 405 57 ALA CA C 52.60 0.20 1 406 57 ALA HA H 4.29 0.01 1 407 57 ALA HB H 0.99 0.01 1 408 57 ALA CB C 19.30 0.20 1 409 58 THR N N 119.51 0.25 1 410 58 THR H H 8.77 0.01 1 411 58 THR CA C 63.60 0.20 1 412 58 THR HA H 4.26 0.01 1 413 58 THR CB C 70.80 0.20 1 414 58 THR HB H 3.88 0.01 1 415 58 THR HG2 H 1.11 0.01 1 416 59 ILE N N 127.11 0.25 1 417 59 ILE H H 8.64 0.01 1 418 59 ILE CA C 60.80 0.20 1 419 59 ILE HA H 3.98 0.01 1 420 59 ILE CB C 36.50 0.20 1 421 59 ILE HB H 1.82 0.01 1 422 59 ILE HG2 H 0.58 0.01 1 423 59 ILE HD1 H 0.65 0.01 1 424 60 ILE N N 129.11 0.25 1 425 60 ILE H H 8.31 0.01 1 426 60 ILE CA C 62.10 0.20 1 427 60 ILE HA H 3.85 0.01 1 428 60 ILE CB C 38.40 0.20 1 429 60 ILE HB H 2.08 0.01 1 430 60 ILE HG2 H 0.59 0.01 1 431 60 ILE HD1 H 0.65 0.01 1 432 61 ARG N N 126.41 0.25 1 433 61 ARG H H 8.30 0.01 1 434 61 ARG CA C 56.90 0.20 1 435 61 ARG HA H 4.43 0.01 1 436 61 ARG CB C 31.30 0.20 1 437 61 ARG HB2 H 1.46 0.01 2 438 61 ARG HG2 H 1.84 0.01 2 439 62 GLN N N 116.01 0.25 1 440 62 GLN H H 8.09 0.01 1 441 62 GLN CA C 57.70 0.20 1 442 62 GLN HA H 3.85 0.01 1 443 62 GLN CB C 28.50 0.20 1 444 62 GLN HB2 H 1.94 0.01 2 445 62 GLN HB3 H 1.87 0.01 2 446 62 GLN HG2 H 2.34 0.01 1 447 62 GLN HE21 H 6.81 0.01 2 448 62 GLN HE22 H 7.45 0.01 2 449 63 ASN N N 115.21 0.25 1 450 63 ASN H H 8.89 0.01 1 451 63 ASN CA C 55.10 0.20 1 452 63 ASN HA H 4.25 0.01 1 453 63 ASN CB C 37.20 0.20 1 454 63 ASN HB2 H 3.11 0.01 2 455 63 ASN HB3 H 3.02 0.01 2 456 63 ASN HD21 H 6.91 0.01 2 457 63 ASN HD22 H 7.59 0.01 2 458 64 GLN N N 116.01 0.25 1 459 64 GLN H H 7.91 0.01 1 460 64 GLN CA C 54.80 0.20 1 461 64 GLN HA H 5.12 0.01 1 462 64 GLN CB C 32.80 0.20 1 463 64 GLN HB2 H 2.29 0.01 2 464 64 GLN HB3 H 2.06 0.01 2 465 64 GLN HG2 H 2.17 0.01 2 466 64 GLN HG3 H 1.74 0.01 2 467 64 GLN HE21 H 7.59 0.01 2 468 64 GLN HE22 H 6.38 0.01 2 469 65 ALA N N 118.11 0.25 1 470 65 ALA H H 8.53 0.01 1 471 65 ALA CA C 50.40 0.20 1 472 65 ALA HA H 4.72 0.01 1 473 65 ALA HB H 1.00 0.01 1 474 65 ALA CB C 23.60 0.20 1 475 66 LEU N N 122.71 0.25 1 476 66 LEU H H 8.76 0.01 1 477 66 LEU CA C 55.60 0.20 1 478 66 LEU CB C 43.60 0.20 1 479 66 LEU HB2 H 1.56 0.01 2 480 66 LEU HD1 H 0.66 0.01 2 481 66 LEU HD2 H 0.59 0.01 2 482 67 ARG N N 116.71 0.25 1 483 67 ARG H H 7.65 0.01 1 484 67 ARG CA C 55.70 0.20 1 485 67 ARG HA H 4.59 0.01 1 486 67 ARG CB C 31.80 0.20 1 487 67 ARG HB2 H 1.54 0.01 2 488 68 LEU N N 126.31 0.25 1 489 68 LEU H H 8.31 0.01 1 490 68 LEU CA C 52.20 0.20 1 491 68 LEU HA H 4.82 0.01 1 492 68 LEU CB C 45.20 0.20 1 493 68 LEU HB2 H 1.47 0.01 2 494 68 LEU HD1 H 0.10 0.01 2 495 68 LEU HD2 H -0.34 0.01 2 496 69 ARG N N 115.21 0.25 1 497 69 ARG H H 8.31 0.01 1 498 69 ARG CA C 53.10 0.20 1 499 69 ARG HA H 5.27 0.01 1 500 69 ARG CB C 35.60 0.20 1 501 69 ARG HB2 H 1.66 0.01 2 502 69 ARG HB3 H 1.37 0.01 2 503 70 ALA N N 127.21 0.25 1 504 70 ALA H H 8.63 0.01 1 505 70 ALA CA C 51.90 0.20 1 506 70 ALA HA H 4.95 0.01 1 507 70 ALA HB H 1.65 0.01 1 508 70 ALA CB C 18.60 0.20 1 509 71 ARG N N 124.21 0.25 1 510 71 ARG H H 9.61 0.01 1 511 71 ARG CA C 57.80 0.20 1 512 71 ARG HA H 4.19 0.01 1 513 71 ARG CB C 31.80 0.20 1 514 71 ARG HB2 H 1.68 0.01 2 515 71 ARG HG2 H 1.95 0.01 2 516 71 ARG HG3 H 1.60 0.01 2 517 71 ARG HD2 H 3.23 0.01 2 518 72 LYS N N 113.11 0.25 1 519 72 LYS H H 7.70 0.01 1 520 72 LYS CA C 54.00 0.20 1 521 72 LYS HA H 4.49 0.01 1 522 72 LYS CB C 35.10 0.20 1 523 72 LYS HB2 H 1.36 0.01 2 524 72 LYS HB3 H 1.15 0.01 2 525 72 LYS HG2 H 1.01 0.01 2 526 73 GLU N N 118.11 0.25 1 527 73 GLU H H 7.62 0.01 1 528 73 GLU CA C 57.80 0.20 1 529 73 GLU HA H 4.34 0.01 1 530 73 GLU CB C 28.60 0.20 1 531 73 GLU HB2 H 1.90 0.01 2 532 73 GLU HG2 H 2.22 0.01 2 533 74 CYS N N 115.91 0.25 1 534 74 CYS H H 8.28 0.01 1 535 74 CYS CA C 56.50 0.20 1 536 74 CYS HA H 4.66 0.01 1 537 74 CYS CB C 30.40 0.20 1 538 74 CYS HB2 H 3.06 0.01 2 539 75 TRP N N 118.21 0.25 1 540 75 TRP H H 8.17 0.01 1 541 75 TRP CA C 56.70 0.20 1 542 75 TRP HA H 4.96 0.01 1 543 75 TRP CB C 30.80 0.20 1 544 75 TRP HB2 H 3.06 0.01 2 545 75 TRP HB3 H 2.79 0.01 2 546 75 TRP NE1 N 128.80 0.25 1 547 75 TRP HD1 H 6.79 0.01 1 548 75 TRP HE3 H 6.94 0.01 1 549 75 TRP HE1 H 9.93 0.01 1 550 75 TRP HZ3 H 6.83 0.01 1 551 75 TRP HZ2 H 7.63 0.01 1 552 75 TRP HH2 H 6.68 0.01 1 553 76 ASP N N 122.71 0.25 1 554 76 ASP H H 8.84 0.01 1 555 76 ASP CA C 52.90 0.20 1 556 76 ASP HA H 4.59 0.01 1 557 76 ASP CB C 41.70 0.20 1 558 76 ASP HB2 H 1.90 0.01 2 559 77 ARG N N 117.31 0.25 1 560 77 ARG H H 8.79 0.01 1 561 77 ARG CA C 57.90 0.20 1 562 77 ARG HA H 4.13 0.01 1 564 77 ARG HB2 H 1.89 0.01 2 565 77 ARG HG2 H 2.22 0.01 2 566 77 ARG HG3 H 2.06 0.01 2 567 78 ASP N N 117.51 0.25 1 568 78 ASP H H 8.34 0.01 1 569 78 ASP CA C 54.20 0.20 1 570 78 ASP HA H 4.82 0.01 1 571 78 ASP CB C 41.70 0.20 1 572 78 ASP HB2 H 2.81 0.01 2 573 78 ASP HB3 H 2.64 0.01 2 574 79 GLY N N 108.41 0.25 1 575 79 GLY H H 8.39 0.01 1 576 79 GLY CA C 45.70 0.20 1 577 79 GLY HA2 H 4.11 0.01 2 578 79 GLY HA3 H 3.62 0.01 2 579 80 LYS N N 122.31 0.25 1 580 80 LYS H H 8.44 0.01 1 581 80 LYS CA C 55.30 0.20 1 582 80 LYS HA H 4.29 0.01 1 583 80 LYS CB C 32.00 0.20 1 584 80 LYS HB2 H 1.70 0.01 2 585 80 LYS HB3 H 1.56 0.01 2 586 80 LYS HG2 H 1.22 0.01 2 587 81 GLU N N 124.21 0.25 1 588 81 GLU H H 8.39 0.01 1 589 81 GLU CA C 56.80 0.20 1 590 81 GLU HA H 3.60 0.01 1 591 81 GLU CB C 29.60 0.20 1 592 81 GLU HB2 H 1.51 0.01 2 593 81 GLU HG2 H 1.29 0.01 2 594 82 ARG N N 122.81 0.25 1 595 82 ARG H H 8.55 0.01 1 596 82 ARG CA C 52.10 0.20 1 597 82 ARG HA H 4.59 0.01 1 598 82 ARG CB C 33.00 0.20 1 599 82 ARG HB2 H 1.66 0.01 2 600 83 VAL N N 114.91 0.25 1 601 83 VAL H H 8.25 0.01 1 602 83 VAL CA C 59.50 0.20 1 603 83 VAL HA H 4.42 0.01 1 605 83 VAL HB H 2.22 0.01 1 606 83 VAL HG1 H 0.84 0.01 2 607 84 THR N N 115.31 0.25 1 608 84 THR H H 7.93 0.01 1 609 84 THR CA C 66.30 0.20 1 610 84 THR HA H 3.08 0.01 1 611 84 THR CB C 68.50 0.20 1 612 84 THR HB H 3.83 0.01 1 613 84 THR HG2 H 1.02 0.01 1 614 85 GLY N N 114.61 0.25 1 615 85 GLY H H 9.05 0.01 1 616 85 GLY CA C 45.30 0.20 1 617 85 GLY HA3 H 4.25 0.01 2 618 86 GLU N N 123.81 0.25 1 619 86 GLU H H 8.57 0.01 1 620 86 GLU CA C 57.70 0.20 1 621 86 GLU HA H 4.13 0.01 1 622 86 GLU CB C 30.70 0.20 1 623 86 GLU HB2 H 2.23 0.01 2 624 86 GLU HB3 H 2.11 0.01 2 625 86 GLU HG2 H 2.48 0.01 2 626 86 GLU HG3 H 2.36 0.01 2 627 87 GLU N N 121.11 0.25 1 628 87 GLU H H 8.29 0.01 1 629 87 GLU CA C 54.30 0.20 1 630 87 GLU HA H 5.90 0.01 1 631 87 GLU CB C 33.20 0.20 1 632 87 GLU HB2 H 1.79 0.01 2 633 88 TRP N N 121.51 0.25 1 634 88 TRP H H 8.63 0.01 1 635 88 TRP CA C 54.70 0.20 1 636 88 TRP HA H 4.85 0.01 1 637 88 TRP CB C 31.50 0.20 1 638 88 TRP HB2 H 3.38 0.01 2 639 88 TRP HB3 H 3.20 0.01 2 640 88 TRP NE1 N 128.20 0.25 1 641 88 TRP HD1 H 7.04 0.01 1 642 88 TRP HE3 H 7.42 0.01 1 643 88 TRP HE1 H 10.09 0.01 1 644 88 TRP HZ3 H 7.06 0.01 1 645 88 TRP HZ2 H 7.35 0.01 1 646 88 TRP HH2 H 7.10 0.01 1 647 89 LEU N N 115.51 0.25 1 648 89 LEU H H 8.06 0.01 1 649 89 LEU CA C 52.90 0.20 1 650 89 LEU HA H 5.27 0.01 1 651 89 LEU CB C 44.80 0.20 1 652 89 LEU HB2 H 1.61 0.01 2 653 89 LEU HB3 H 1.51 0.01 2 654 89 LEU HG H 0.97 0.01 1 655 89 LEU HD1 H 0.69 0.01 2 656 89 LEU HD2 H 0.56 0.01 2 657 90 VAL N N 122.31 0.25 1 658 90 VAL H H 9.12 0.01 1 659 90 VAL CA C 62.00 0.20 1 660 90 VAL HA H 4.25 0.01 1 661 90 VAL CB C 33.80 0.20 1 662 90 VAL HB H 1.54 0.01 1 663 90 VAL HG1 H 0.56 0.01 2 664 91 THR N N 113.11 0.25 1 665 91 THR H H 8.63 0.01 1 666 91 THR CA C 60.40 0.20 1 667 91 THR HA H 4.56 0.01 1 668 91 THR CB C 69.30 0.20 1 669 91 THR HG2 H 0.68 0.01 1 670 92 THR N N 118.21 0.25 1 671 92 THR H H 7.01 0.01 1 672 92 THR CA C 62.30 0.20 1 673 92 THR HA H 4.00 0.01 1 675 92 THR HB H 3.85 0.01 1 676 92 THR HG2 H 0.69 0.01 1 677 93 VAL N N 125.41 0.25 1 678 93 VAL H H 8.08 0.01 1 679 93 VAL CA C 63.30 0.20 1 680 93 VAL HA H 3.57 0.01 1 681 93 VAL CB C 32.10 0.20 1 682 93 VAL HB H 1.86 0.01 1 683 93 VAL HG1 H 0.89 0.01 2 684 93 VAL HG2 H 1.18 0.01 2 685 94 GLY N N 113.21 0.25 1 686 94 GLY H H 8.76 0.01 1 687 94 GLY CA C 43.40 0.20 1 688 94 GLY HA3 H 4.50 0.01 2 689 95 ALA N N 123.01 0.25 1 690 95 ALA H H 8.47 0.01 1 692 95 ALA HA H 4.35 0.01 1 693 95 ALA HB H 1.03 0.01 1 696 96 TYR H H 9.27 0.01 1 697 96 TYR CA C 58.60 0.20 1 698 96 TYR HA H 4.23 0.01 1 699 96 TYR CB C 40.10 0.20 1 700 96 TYR HB2 H 2.82 0.01 2 701 96 TYR HE1 H 6.55 0.01 3 702 96 TYR HD1 H 6.76 0.01 3 703 97 LEU N N 131.91 0.25 1 704 97 LEU HA H 4.57 0.01 1 705 97 LEU HB2 H 1.46 0.01 2 706 97 LEU HB3 H 1.01 0.01 2 707 97 LEU HD1 H 0.50 0.01 2 708 98 PRO CA C 62.70 0.20 1 709 98 PRO HA H 4.33 0.01 1 710 98 PRO CB C 31.70 0.20 1 711 98 PRO HB2 H 2.38 0.01 2 712 98 PRO HB3 H 2.34 0.01 2 713 98 PRO HG2 H 2.19 0.01 2 714 98 PRO HG3 H 2.04 0.01 2 715 99 ALA N N 120.51 0.25 1 716 99 ALA H H 7.78 0.01 1 717 99 ALA CA C 50.70 0.20 1 718 99 ALA HA H 4.11 0.01 1 719 99 ALA HB H 1.29 0.01 1 720 99 ALA CB C 20.20 0.20 1 721 100 VAL N N 116.41 0.25 1 722 100 VAL H H 8.22 0.01 1 723 100 VAL CA C 65.10 0.20 1 724 100 VAL HA H 3.28 0.01 1 725 100 VAL CB C 37.10 0.20 1 726 100 VAL HB H 1.50 0.01 1 727 100 VAL HG1 H 0.66 0.01 2 728 101 PHE N N 115.31 0.25 1 729 101 PHE H H 7.89 0.01 1 730 101 PHE CA C 56.30 0.20 1 731 101 PHE HA H 4.95 0.01 1 732 101 PHE CB C 37.80 0.20 1 733 101 PHE HB2 H 3.37 0.01 2 734 101 PHE HB3 H 3.17 0.01 2 735 101 PHE HZ H 7.45 0.01 1 736 101 PHE HD1 H 7.17 0.01 3 737 101 PHE HE1 H 7.39 0.01 3 738 102 GLU N N 118.91 0.25 1 739 102 GLU H H 7.57 0.01 1 740 102 GLU CA C 55.60 0.20 1 741 102 GLU HA H 4.56 0.01 1 742 102 GLU CB C 31.00 0.20 1 743 102 GLU HB2 H 2.35 0.01 2 744 102 GLU HG2 H 2.44 0.01 2 745 103 GLU N N 123.71 0.25 1 746 103 GLU H H 9.20 0.01 1 747 103 GLU CA C 54.50 0.20 1 748 103 GLU HA H 4.45 0.01 1 749 103 GLU CB C 32.00 0.20 1 750 103 GLU HB2 H 1.66 0.01 2 751 103 GLU HG2 H 1.98 0.01 2 752 104 VAL N N 125.01 0.25 1 753 104 VAL H H 8.61 0.01 1 754 104 VAL CA C 63.50 0.20 1 755 104 VAL HA H 3.75 0.01 1 756 104 VAL CB C 32.10 0.20 1 757 104 VAL HB H 1.94 0.01 1 758 104 VAL HG1 H 0.91 0.01 2 759 104 VAL HG2 H 0.78 0.01 2 760 105 LEU N N 128.21 0.25 1 761 105 LEU H H 8.76 0.01 1 762 105 LEU CA C 55.00 0.20 1 763 105 LEU HA H 4.43 0.01 1 764 105 LEU CB C 41.10 0.20 1 765 105 LEU HB2 H 1.40 0.01 2 766 105 LEU HB3 H 1.28 0.01 2 767 105 LEU HD1 H 0.52 0.01 2 768 106 ASP N N 114.01 0.25 1 769 106 ASP H H 7.61 0.01 1 770 106 ASP CA C 53.30 0.20 1 771 106 ASP HA H 4.51 0.01 1 772 106 ASP CB C 42.80 0.20 1 773 106 ASP HB2 H 2.47 0.01 2 774 106 ASP HB3 H 2.43 0.01 2 775 107 LEU N N 121.61 0.25 1 776 107 LEU H H 8.07 0.01 1 777 107 LEU CA C 54.30 0.20 1 778 107 LEU HA H 4.91 0.01 1 779 107 LEU CB C 43.80 0.20 1 780 107 LEU HB2 H 1.53 0.01 2 781 107 LEU HB3 H 1.31 0.01 2 782 107 LEU HD1 H 0.73 0.01 2 783 107 LEU HD2 H 0.67 0.01 2 784 108 VAL N N 121.21 0.25 1 785 108 VAL H H 9.13 0.01 1 786 108 VAL CA C 59.90 0.20 1 787 108 VAL HA H 4.39 0.01 1 788 108 VAL CB C 34.70 0.20 1 789 108 VAL HB H 2.04 0.01 1 790 108 VAL HG1 H 0.77 0.01 2 791 108 VAL HG2 H 0.68 0.01 2 792 109 ASP N N 121.61 0.25 1 793 109 ASP H H 8.24 0.01 1 794 109 ASP CA C 54.60 0.20 1 795 109 ASP HA H 4.71 0.01 1 796 109 ASP CB C 41.60 0.20 1 797 109 ASP HB2 H 2.61 0.01 2 798 109 ASP HB3 H 2.44 0.01 2 799 110 ALA N N 123.81 0.25 1 800 110 ALA H H 8.09 0.01 1 801 110 ALA CA C 52.20 0.20 1 802 110 ALA HA H 4.14 0.01 1 803 110 ALA HB H 1.08 0.01 1 804 110 ALA CB C 19.10 0.20 1 805 111 VAL N N 119.01 0.25 1 807 111 VAL HA H 3.92 0.01 1 809 111 VAL HB H 1.88 0.01 1 810 111 VAL HG1 H 0.80 0.01 2 812 112 ILE H H 8.10 0.01 1 814 112 ILE HA H 4.09 0.01 1 816 112 ILE HB H 1.78 0.01 1 817 112 ILE HG2 H 0.78 0.01 1 819 113 LEU H H 7.83 0.01 1 820 113 LEU HA H 4.12 0.01 1 821 113 LEU HB2 H 1.49 0.01 2 822 113 LEU HD1 H 0.82 0.01 2 stop_ save_