data_7322 #Corrected using PDB structure: 1RRO_ # #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 # 3 T HA 4.59 3.84 # 33 S HA 3.41 4.24 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted #108 S C 179.14 173.68 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.01 -0.07 -0.01 0.08 -0.20 0.01 # #bmr7322.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr7322.str file): #HA CA CB CO N HN #N/A -0.04 -0.04 +0.08 -0.20 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.02 +/-0.15 +/-0.13 +/-0.13 +/-0.30 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.863 0.970 0.997 0.803 0.838 0.615 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.123 0.780 0.657 0.690 1.518 0.334 # save_entry_information _Saveframe_category entry_information _Entry_title "Chemical Shift Assignments for calcium-free rat beta-parvalbumin" loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Henzl Michael T. . 2 Tanner John J. . stop_ _BMRB_accession_number 7322 _BMRB_flat_file_name bmr7322.str _Entry_type new _Submission_date 2006-10-23 _Accession_date 2006-10-23 _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" 724 "13C chemical shifts" 445 "15N chemical shifts" 118 stop_ save_ save_citation_1 _Saveframe_category entry_citation _Citation_title ; Solution structure of Ca2+-free rat beta-parvalbumin (oncomodulin). ; _Citation_status published _Citation_type journal _PubMed_ID 17766386 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Henzl Michael T. . 2 Tanner John J. . stop_ _Journal_abbreviation "Protein Sci." _Journal_volume 16 _Journal_issue 9 _Page_first 1914 _Page_last 1926 _Year 2007 loop_ _Keyword NMR "calcium-binding protein" parvalbumin oncomodulin "EF-hand protein" stop_ save_ save_assembly _Saveframe_category molecular_system _Mol_system_name apo-oncomodulin _Abbreviation_common apo-oncomodulin loop_ _Mol_system_component_name _Mol_label apo-oncomodulin $rat_beta-parvalbumin stop_ _System_molecular_weight 12100 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "all free" save_ save_rat_beta-parvalbumin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common oncomodulin _Mol_thiol_state "all free" _Residue_count 108 _Mol_residue_sequence ; SITDILSAEDIAAALQECQD PDTFEPQKFFQTSGLSKMSA SQVKDIFRFIDNDQSGYLDG DELKYFLQKFQSDARELTES ETKSLMDAADNDGDGKIGAD EFQEMVHS ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ILE 3 THR 4 ASP 5 ILE 6 LEU 7 SER 8 ALA 9 GLU 10 ASP 11 ILE 12 ALA 13 ALA 14 ALA 15 LEU 16 GLN 17 GLU 18 CYS 19 GLN 20 ASP 21 PRO 22 ASP 23 THR 24 PHE 25 GLU 26 PRO 27 GLN 28 LYS 29 PHE 30 PHE 31 GLN 32 THR 33 SER 34 GLY 35 LEU 36 SER 37 LYS 38 MET 39 SER 40 ALA 41 SER 42 GLN 43 VAL 44 LYS 45 ASP 46 ILE 47 PHE 48 ARG 49 PHE 50 ILE 51 ASP 52 ASN 53 ASP 54 GLN 55 SER 56 GLY 57 TYR 58 LEU 59 ASP 60 GLY 61 ASP 62 GLU 63 LEU 64 LYS 65 TYR 66 PHE 67 LEU 68 GLN 69 LYS 70 PHE 71 GLN 72 SER 73 ASP 74 ALA 75 ARG 76 GLU 77 LEU 78 THR 79 GLU 80 SER 81 GLU 82 THR 83 LYS 84 SER 85 LEU 86 MET 87 ASP 88 ALA 89 ALA 90 ASP 91 ASN 92 ASP 93 GLY 94 ASP 95 GLY 96 LYS 97 ILE 98 GLY 99 ALA 100 ASP 101 GLU 102 PHE 103 GLN 104 GLU 105 MET 106 VAL 107 HIS 108 SER stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $rat_beta-parvalbumin Rat 100116 Eukaryota Metazoa Rattus norvegicus stop_ save_ save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Vendor_name $rat_beta-parvalbumin "recombinant technology" "E. coli" Escherichia coli ? plasmid pBluescript Stratagene stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $rat_beta-parvalbumin 4 mM "[U-95% 13C; U-95% 15N]" "sodium chloride" 150 mM ? Mes 10 mM ? EDTA 5 mM ? "deuterium oxide" 10 "per cent" ? stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $rat_beta-parvalbumin 4 mM "[U-95% 15N]" "sodium chloride" 150 mM ? Mes 10 mM ? "deuterium oxide" 10 "per cent" ? EDTA 5 mM ? stop_ save_ save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 save_ save_NMR_experiment_list _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H15N_HSQC HNCO HN(CA)CO HNCA HN(CO)CA CBCACONH HNCACB CCONH HCCONH HCCH-TOCSY HBHACONH 1H15N_TOCSY_HSQC HBCBCGCDHD HBCBCGCDCEHE ; save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name "1H15N HSQC" _Sample_label $sample_2 save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_CBCACONH _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CCONH _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _Sample_label $sample_1 save_ save_HCCONH _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _Sample_label $sample_1 save_ save_HCCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HBHACONH _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _Sample_label $sample_1 save_ save_1H15N_TOCSY_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name "1H15N TOCSY HSQC" _Sample_label $sample_2 save_ save_HBCBCGCDHD _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDHD _Sample_label $sample_1 save_ save_HBCBCGCDCEHE _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDCEHE _Sample_label $sample_1 save_ save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 0.2 K pH 6.0 0.05 pH "ionic strength" 170 10 mM stop_ save_ save_chemical_shift_referencing _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 C 13 "methyl protons" ppm 0.0 . indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 stop_ save_ save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Experiment_label $1H15N_HSQC $HNCO $HN(CA)CO $HNCA $HN(CO)CA $CBCACONH $HNCACB $CCONH $HCCONH $HCCH-TOCSY $1H15N_TOCSY_HSQC $HBCBCGCDHD $HBCBCGCDCEHE $HBHACONH stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name apo-oncomodulin 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 HA H 2.94 0.02 1 2 1 SER HB2 H 3.84 0.02 2 3 1 SER HB3 H 3.75 0.02 2 4 1 SER C C 172.88 0.10 1 5 1 SER CA C 57.08 0.05 1 6 1 SER CB C 62.98 0.05 1 7 2 ILE H H 8.69 0.02 1 8 2 ILE HA H 3.48 0.02 1 9 2 ILE HB H 1.54 0.02 1 10 2 ILE HG12 H 1.50 0.02 2 11 2 ILE HG13 H 0.97 0.02 2 12 2 ILE HG2 H 0.88 0.02 1 13 2 ILE HD1 H 0.34 0.02 1 14 2 ILE C C 177.18 0.10 1 15 2 ILE CA C 65.89 0.05 1 16 2 ILE CB C 37.77 0.05 1 17 2 ILE CG1 C 30.51 0.05 1 18 2 ILE CG2 C 17.76 0.05 1 19 2 ILE CD1 C 13.42 0.05 1 20 2 ILE N N 121.80 0.05 1 21 3 THR H H 7.48 0.02 1 22 3 THR HA H 4.58 0.02 1 23 3 THR HB H 4.53 0.02 1 24 3 THR HG2 H 1.18 0.02 1 25 3 THR C C 174.45 0.05 1 26 3 THR CA C 62.83 0.05 1 27 3 THR CB C 67.53 0.05 1 28 3 THR CG2 C 22.49 0.05 1 29 3 THR N N 108.60 0.05 1 30 4 ASP H H 7.40 0.02 1 31 4 ASP HA H 4.75 0.02 1 32 4 ASP HB2 H 2.84 0.02 1 33 4 ASP HB3 H 2.84 0.02 1 34 4 ASP C C 176.01 0.05 1 35 4 ASP CA C 55.46 0.05 1 36 4 ASP CB C 41.36 0.05 1 37 4 ASP N N 117.90 0.02 1 38 5 ILE H H 7.47 0.02 1 39 5 ILE HA H 4.11 0.02 1 40 5 ILE HB H 1.72 0.02 1 41 5 ILE HG12 H 1.64 0.02 2 42 5 ILE HG13 H 1.08 0.02 2 43 5 ILE HG2 H 1.06 0.02 1 44 5 ILE HD1 H 1.01 0.02 1 45 5 ILE C C 176.01 0.05 1 46 5 ILE CA C 63.27 0.05 1 47 5 ILE CB C 40.96 0.05 1 48 5 ILE CG1 C 27.46 0.05 1 49 5 ILE CG2 C 18.26 0.05 1 50 5 ILE CD1 C 14.66 0.05 1 51 5 ILE N N 118.82 0.05 1 52 6 LEU H H 7.93 0.02 1 53 6 LEU HA H 4.47 0.02 1 54 6 LEU HB2 H 1.59 0.02 2 55 6 LEU HB3 H 1.65 0.02 2 56 6 LEU HG H 1.74 0.02 1 57 6 LEU HD1 H 0.94 0.02 2 58 6 LEU HD2 H 1.05 0.02 2 59 6 LEU C C 176.01 0.05 1 60 6 LEU CA C 53.19 0.05 1 61 6 LEU CB C 43.56 0.05 1 62 6 LEU CG C 27.16 0.05 1 63 6 LEU CD1 C 22.36 0.05 1 64 6 LEU CD2 C 25.66 0.05 1 65 6 LEU N N 117.68 0.05 1 66 7 SER H H 8.66 0.02 1 67 7 SER HA H 4.62 0.02 1 68 7 SER HB2 H 4.07 0.02 2 69 7 SER HB3 H 3.93 0.02 2 70 7 SER C C 176.79 0.05 1 71 7 SER CA C 56.51 0.05 1 72 7 SER CB C 63.69 0.05 1 73 7 SER N N 113.70 0.05 1 74 8 ALA H H 9.41 0.02 1 75 8 ALA HA H 3.97 0.02 1 76 8 ALA HB H 1.50 0.02 1 77 8 ALA C C 180.31 0.05 1 78 8 ALA CA C 55.42 0.05 1 79 8 ALA CB C 18.27 0.05 1 80 8 ALA N N 131.00 0.05 1 81 9 GLU H H 8.62 0.02 1 82 9 GLU HA H 4.07 0.02 1 83 9 GLU HB2 H 1.96 0.02 1 84 9 GLU HB3 H 1.96 0.02 1 85 9 GLU HG2 H 2.30 0.02 1 86 9 GLU HG3 H 2.30 0.02 1 87 9 GLU C C 179.14 0.05 1 88 9 GLU CA C 59.51 0.05 1 89 9 GLU CB C 29.22 0.05 1 90 9 GLU CG C 36.46 0.05 1 91 9 GLU N N 117.90 0.05 1 92 10 ASP H H 7.37 0.02 1 93 10 ASP HA H 4.42 0.02 1 94 10 ASP HB2 H 2.78 0.02 1 95 10 ASP HB3 H 3.08 0.02 1 96 10 ASP C C 178.75 0.05 1 97 10 ASP CA C 56.98 0.05 1 98 10 ASP CB C 39.37 0.05 1 99 10 ASP N N 122.90 0.05 1 100 11 ILE H H 8.06 0.02 1 101 11 ILE HA H 3.19 0.02 1 102 11 ILE HB H 1.88 0.02 1 103 11 ILE HG12 H 1.88 0.02 2 104 11 ILE HG13 H 0.88 0.02 2 105 11 ILE HG2 H 0.96 0.02 1 106 11 ILE HD1 H 0.95 0.02 1 107 11 ILE C C 177.18 0.05 1 108 11 ILE CA C 65.99 0.05 1 109 11 ILE CB C 38.23 0.05 1 110 11 ILE CG1 C 29.82 0.05 1 111 11 ILE CG2 C 18.56 0.05 1 112 11 ILE CD1 C 14.46 0.05 1 113 11 ILE N N 120.20 0.05 1 114 12 ALA H H 8.10 0.02 1 115 12 ALA HA H 4.04 0.02 1 116 12 ALA HB H 1.47 0.02 1 117 12 ALA C C 181.09 0.05 1 118 12 ALA CA C 55.30 0.05 1 119 12 ALA CB C 17.67 0.05 1 120 12 ALA N N 120.40 0.05 1 121 13 ALA H H 7.82 0.02 1 122 13 ALA HA H 4.06 0.02 1 123 13 ALA HB H 1.41 0.02 1 124 13 ALA C C 180.31 0.05 1 125 13 ALA CA C 54.89 0.05 1 126 13 ALA CB C 17.68 0.05 1 127 13 ALA N N 121.10 0.05 1 128 14 ALA H H 8.26 0.02 1 129 14 ALA HA H 3.90 0.02 1 130 14 ALA HB H 0.99 0.02 1 131 14 ALA C C 180.70 0.05 1 132 14 ALA CA C 54.43 0.05 1 133 14 ALA CB C 18.37 0.05 1 134 14 ALA N N 123.30 0.05 1 135 15 LEU H H 8.46 0.02 1 136 15 LEU HA H 4.33 0.02 1 137 15 LEU HB2 H 1.51 0.02 2 138 15 LEU HB3 H 1.92 0.02 2 139 15 LEU HG H 1.94 0.02 1 140 15 LEU HD1 H 0.98 0.02 2 141 15 LEU HD2 H 0.91 0.02 2 142 15 LEU C C 180.70 0.05 1 143 15 LEU CA C 56.77 0.05 1 144 15 LEU CB C 40.93 0.05 1 145 15 LEU CG C 27.26 0.05 1 146 15 LEU CD1 C 25.26 0.05 1 147 15 LEU CD2 C 27.36 0.05 1 148 15 LEU N N 118.52 0.05 1 149 16 GLN H H 8.36 0.02 1 150 16 GLN HA H 4.05 0.02 1 151 16 GLN HB2 H 2.14 0.02 1 152 16 GLN HB3 H 2.14 0.02 1 153 16 GLN HG2 H 2.38 0.02 2 154 16 GLN HG3 H 2.43 0.02 2 155 16 GLN HE21 H 7.45 0.02 2 156 16 GLN HE22 H 6.76 0.02 2 157 16 GLN C C 179.13 0.05 1 158 16 GLN CA C 58.92 0.05 1 159 16 GLN CB C 28.06 0.05 1 160 16 GLN CG C 33.77 0.05 1 161 16 GLN N N 121.50 0.05 1 162 16 GLN NE2 N 111.68 0.05 1 163 17 GLU H H 7.63 0.02 1 164 17 GLU HA H 4.22 0.02 1 165 17 GLU HB2 H 2.10 0.02 2 166 17 GLU HB3 H 2.22 0.02 2 167 17 GLU HG2 H 2.35 0.02 1 168 17 GLU HG3 H 2.35 0.02 1 169 17 GLU C C 176.79 0.05 1 170 17 GLU CA C 57.70 0.05 1 171 17 GLU CB C 30.16 0.05 1 172 17 GLU CG C 36.31 0.05 1 173 17 GLU N N 116.31 0.05 1 174 18 CYS H H 7.41 0.02 1 175 18 CYS HA H 5.69 0.02 1 176 18 CYS HB2 H 2.84 0.02 2 177 18 CYS HB3 H 3.19 0.02 2 178 18 CYS C C 174.45 0.05 1 179 18 CYS CA C 54.63 0.05 1 180 18 CYS CB C 27.76 0.05 1 181 18 CYS N N 112.70 0.05 1 182 19 GLN H H 7.16 0.02 1 183 19 GLN HA H 4.15 0.02 1 184 19 GLN HB2 H 2.07 0.02 2 185 19 GLN HB3 H 2.26 0.02 2 186 19 GLN HG2 H 2.43 0.02 2 187 19 GLN HG3 H 2.38 0.02 2 188 19 GLN HE21 H 7.60 0.02 2 189 19 GLN HE22 H 6.83 0.02 2 190 19 GLN C C 176.79 0.05 1 191 19 GLN CA C 59.37 0.05 1 192 19 GLN CB C 29.17 0.05 1 193 19 GLN CG C 33.53 0.05 1 194 19 GLN N N 123.00 0.05 1 195 19 GLN NE2 N 111.80 0.05 1 196 20 ASP H H 8.33 0.02 1 197 20 ASP HA H 4.97 0.02 1 198 20 ASP HB2 H 2.57 0.02 1 199 20 ASP HB3 H 2.57 0.02 1 200 20 ASP C C 174.06 0.05 1 201 20 ASP CA C 52.83 0.05 1 202 20 ASP CB C 39.66 0.05 1 203 20 ASP N N 118.40 0.05 1 204 21 PRO HA H 3.99 0.02 1 205 21 PRO HB2 H 1.87 0.02 2 206 21 PRO HB3 H 2.17 0.02 2 207 21 PRO HG2 H 2.00 0.02 1 208 21 PRO HG3 H 2.00 0.02 1 209 21 PRO HD2 H 3.65 0.02 2 210 21 PRO HD3 H 3.98 0.02 2 211 21 PRO C C 175.62 0.05 1 212 21 PRO CA C 64.47 0.05 1 213 21 PRO CB C 31.76 0.05 1 214 21 PRO CG C 27.87 0.05 1 215 21 PRO CD C 50.36 0.05 1 216 22 ASP H H 7.46 0.02 1 217 22 ASP HA H 4.43 0.02 1 218 22 ASP HB2 H 2.95 0.02 1 219 22 ASP HB3 H 2.95 0.02 1 220 22 ASP C C 176.01 0.05 1 221 22 ASP CA C 58.56 0.05 1 222 22 ASP CB C 38.23 0.05 1 223 22 ASP N N 114.80 0.05 1 224 23 THR H H 7.32 0.02 1 225 23 THR HA H 4.58 0.02 1 226 23 THR HB H 4.45 0.02 1 227 23 THR HG2 H 1.13 0.02 1 228 23 THR C C 176.79 0.05 1 229 23 THR CA C 62.52 0.05 1 230 23 THR CB C 70.82 0.05 1 231 23 THR CG2 C 21.46 0.05 1 232 23 THR N N 104.10 0.05 1 233 24 PHE H H 9.19 0.02 1 234 24 PHE HA H 4.46 0.02 1 235 24 PHE HB2 H 2.82 0.02 2 236 24 PHE HB3 H 2.93 0.02 2 237 24 PHE HD1 H 7.22 0.02 1 238 24 PHE HD2 H 7.22 0.02 1 239 24 PHE HE1 H 6.75 0.02 1 240 24 PHE HE2 H 6.75 0.02 1 241 24 PHE C C 174.06 0.05 1 242 24 PHE CA C 59.06 0.05 1 243 24 PHE CB C 39.26 0.05 1 244 24 PHE CD1 C 131.66 0.05 1 245 24 PHE CD2 C 131.66 0.05 1 246 24 PHE N N 124.60 0.05 1 247 25 GLU H H 8.00 0.02 1 248 25 GLU HA H 4.46 0.02 1 249 25 GLU HB2 H 1.91 0.02 2 250 25 GLU HB3 H 1.62 0.02 2 251 25 GLU HG2 H 2.09 0.02 1 252 25 GLU HG3 H 2.09 0.02 1 253 25 GLU C C 173.67 0.05 1 254 25 GLU CA C 52.39 0.05 1 255 25 GLU CB C 32.25 0.05 1 256 25 GLU CG C 35.86 0.05 1 257 25 GLU N N 129.50 0.05 1 258 26 PRO HA H 2.88 0.02 1 259 26 PRO HB2 H 1.75 0.02 1 260 26 PRO HB3 H 1.75 0.02 1 261 26 PRO HG2 H 1.60 0.02 2 262 26 PRO HG3 H 1.93 0.02 2 263 26 PRO HD2 H 3.73 0.02 2 264 26 PRO HD3 H 3.30 0.02 2 265 26 PRO C C 175.23 0.05 1 266 26 PRO CA C 65.92 0.05 1 267 26 PRO CB C 31.65 0.05 1 268 26 PRO CG C 26.95 0.05 1 269 26 PRO CD C 50.32 0.05 1 270 27 GLN H H 8.40 0.02 1 271 27 GLN HA H 3.80 0.02 1 272 27 GLN HB2 H 1.99 0.02 1 273 27 GLN HB3 H 1.99 0.02 1 274 27 GLN HG2 H 2.37 0.02 2 275 27 GLN HG3 H 2.44 0.02 2 276 27 GLN HE21 H 7.80 0.02 2 277 27 GLN HE22 H 6.93 0.02 2 278 27 GLN C C 178.75 0.05 1 279 27 GLN CA C 59.70 0.05 1 280 27 GLN CB C 27.68 0.05 1 281 27 GLN CG C 34.18 0.05 1 282 27 GLN N N 112.78 0.05 1 283 27 GLN NE2 N 112.80 0.05 1 284 28 LYS H H 6.84 0.02 1 285 28 LYS HA H 3.95 0.02 1 286 28 LYS HB2 H 1.81 0.02 2 287 28 LYS HB3 H 1.73 0.02 2 288 28 LYS HG2 H 1.37 0.02 1 289 28 LYS HG3 H 1.37 0.02 1 290 28 LYS HD2 H 1.57 0.02 1 291 28 LYS HD3 H 1.57 0.02 1 292 28 LYS HE2 H 2.85 0.02 1 293 28 LYS HE3 H 2.85 0.02 1 294 28 LYS C C 177.57 0.05 1 295 28 LYS CA C 59.04 0.05 1 296 28 LYS CB C 32.39 0.05 1 297 28 LYS CG C 24.40 0.05 1 298 28 LYS CD C 29.26 0.05 1 299 28 LYS CE C 42.10 0.05 1 300 28 LYS N N 118.70 0.05 1 301 29 PHE H H 7.74 0.02 1 302 29 PHE HA H 4.31 0.02 1 303 29 PHE HB2 H 2.46 0.02 2 304 29 PHE HB3 H 2.74 0.02 2 305 29 PHE HD1 H 7.16 0.02 1 306 29 PHE HD2 H 7.16 0.02 1 307 29 PHE HE1 H 6.61 0.02 1 308 29 PHE HE2 H 6.61 0.02 1 309 29 PHE C C 180.70 0.05 1 310 29 PHE CA C 61.68 0.05 1 311 29 PHE CB C 40.01 0.05 1 312 29 PHE CE1 C 131.16 0.05 1 313 29 PHE CE2 C 131.16 0.05 1 314 29 PHE N N 119.00 0.05 1 315 30 PHE H H 8.99 0.02 1 316 30 PHE HA H 4.37 0.02 1 317 30 PHE HB2 H 3.24 0.02 1 318 30 PHE HB3 H 3.24 0.02 1 319 30 PHE HD1 H 7.26 0.02 1 320 30 PHE HD2 H 7.26 0.02 1 321 30 PHE HE1 H 7.16 0.02 1 322 30 PHE HE2 H 7.16 0.02 1 323 30 PHE C C 177.18 0.05 1 324 30 PHE CA C 58.38 0.05 1 325 30 PHE CB C 36.52 0.05 1 326 30 PHE CD1 C 131.56 0.05 1 327 30 PHE CD2 C 131.56 0.05 1 328 30 PHE CE1 C 130.56 0.05 1 329 30 PHE CE2 C 130.56 0.05 1 330 30 PHE N N 119.80 0.05 1 331 31 GLN H H 7.85 0.02 1 332 31 GLN HA H 4.35 0.02 1 333 31 GLN HB2 H 2.17 0.02 2 334 31 GLN HB3 H 2.23 0.02 2 335 31 GLN HG2 H 2.38 0.02 2 336 31 GLN HG3 H 2.45 0.02 2 337 31 GLN HE21 H 7.57 0.02 2 338 31 GLN HE22 H 6.80 0.02 2 339 31 GLN C C 179.53 0.05 1 340 31 GLN CA C 58.23 0.05 1 341 31 GLN CB C 28.44 0.05 1 342 31 GLN CG C 33.30 0.05 1 343 31 GLN N N 118.90 0.05 1 344 31 GLN NE2 N 111.96 0.05 1 345 32 THR H H 9.34 0.02 1 346 32 THR HA H 3.68 0.02 1 347 32 THR HB H 3.73 0.02 1 348 32 THR HG2 H 0.95 0.02 1 349 32 THR C C 176.01 0.05 1 350 32 THR CA C 66.26 0.05 1 351 32 THR CB C 67.81 0.05 1 352 32 THR CG2 C 22.34 0.05 1 353 32 THR N N 120.10 0.05 1 354 33 SER H H 7.95 0.02 1 355 33 SER HA H 3.40 0.02 1 356 33 SER HB2 H 2.70 0.02 2 357 33 SER HB3 H 3.40 0.02 2 358 33 SER C C 173.28 0.05 1 359 33 SER CA C 61.05 0.05 1 360 33 SER CB C 63.55 0.05 1 361 33 SER N N 110.20 0.05 1 362 34 GLY H H 7.07 0.02 1 363 34 GLY HA2 H 3.84 0.02 2 364 34 GLY HA3 H 4.41 0.02 2 365 34 GLY C C 175.08 0.05 1 366 34 GLY CA C 45.09 0.05 1 367 34 GLY N N 106.30 0.05 1 368 35 LEU H H 7.95 0.02 1 369 35 LEU HA H 3.91 0.02 1 370 35 LEU HB2 H 1.29 0.02 2 371 35 LEU HB3 H 2.01 0.02 2 372 35 LEU HG H 1.86 0.02 1 373 35 LEU HD1 H 1.16 0.02 2 374 35 LEU HD2 H 1.31 0.02 2 375 35 LEU C C 178.36 0.05 1 376 35 LEU CA C 58.79 0.05 1 377 35 LEU CB C 42.71 0.05 1 378 35 LEU CG C 28.86 0.05 1 379 35 LEU CD1 C 26.26 0.05 1 380 35 LEU CD2 C 26.26 0.05 1 381 35 LEU N N 123.80 0.05 1 382 36 SER H H 8.01 0.02 1 383 36 SER HA H 3.98 0.02 1 384 36 SER HB2 H 4.05 0.02 2 385 36 SER HB3 H 3.68 0.02 2 386 36 SER C C 174.84 0.05 1 387 36 SER CA C 60.71 0.05 1 388 36 SER CB C 63.41 0.05 1 389 36 SER N N 109.30 0.05 1 390 37 LYS H H 7.22 0.02 1 391 37 LYS HA H 4.50 0.02 1 392 37 LYS HB2 H 1.80 0.02 2 393 37 LYS HB3 H 1.94 0.02 2 394 37 LYS HG2 H 1.43 0.02 1 395 37 LYS HG3 H 1.43 0.02 1 396 37 LYS HD2 H 1.64 0.02 2 397 37 LYS HD3 H 1.69 0.02 2 398 37 LYS HE2 H 2.98 0.02 1 399 37 LYS HE3 H 2.98 0.02 1 400 37 LYS C C 177.18 0.05 1 401 37 LYS CA C 55.63 0.05 1 402 37 LYS CB C 33.00 0.05 1 403 37 LYS CG C 24.78 0.05 1 404 37 LYS CD C 29.46 0.05 1 405 37 LYS CE C 42.26 0.05 1 406 37 LYS N N 118.50 0.05 1 407 38 MET H H 7.26 0.02 1 408 38 MET HA H 4.61 0.02 1 409 38 MET HB2 H 2.07 0.02 2 410 38 MET HB3 H 2.23 0.02 2 411 38 MET HG2 H 2.57 0.02 2 412 38 MET HG3 H 2.81 0.02 2 413 38 MET HE H 2.05 0.02 1 414 38 MET C C 176.79 0.05 1 415 38 MET CA C 54.71 0.05 1 416 38 MET CB C 34.87 0.05 1 417 38 MET CG C 33.26 0.05 1 418 38 MET CE C 19.43 0.05 1 419 38 MET N N 119.20 0.05 1 420 39 SER H H 9.31 0.02 1 421 39 SER HA H 4.48 0.02 1 422 39 SER HB2 H 4.04 0.02 2 423 39 SER HB3 H 4.35 0.02 2 424 39 SER C C 174.45 0.05 1 425 39 SER CA C 57.36 0.05 1 426 39 SER CB C 65.10 0.05 1 427 39 SER N N 119.00 0.05 1 428 40 ALA H H 8.96 0.02 1 429 40 ALA HA H 4.10 0.02 1 430 40 ALA HB H 1.40 0.02 1 431 40 ALA C C 180.31 0.05 1 432 40 ALA CA C 55.84 0.05 1 433 40 ALA CB C 17.96 0.05 1 434 40 ALA N N 123.20 0.05 1 435 41 SER H H 8.43 0.02 1 436 41 SER HA H 4.06 0.02 1 437 41 SER HB2 H 3.86 0.02 1 438 41 SER HB3 H 3.86 0.02 1 439 41 SER C C 177.18 0.05 1 440 41 SER CA C 61.71 0.05 1 441 41 SER CB C 62.50 0.05 1 442 41 SER N N 112.00 0.05 1 443 42 GLN H H 7.59 0.02 1 444 42 GLN HA H 4.29 0.02 1 445 42 GLN HB2 H 2.01 0.02 2 446 42 GLN HB3 H 2.48 0.02 2 447 42 GLN HG2 H 2.46 0.02 1 448 42 GLN HG3 H 2.46 0.02 1 449 42 GLN HE21 H 7.73 0.02 2 450 42 GLN HE22 H 6.95 0.02 2 451 42 GLN C C 179.14 0.05 1 452 42 GLN CA C 59.16 0.05 1 453 42 GLN CB C 29.97 0.10 1 454 42 GLN CG C 35.11 0.05 1 455 42 GLN N N 122.00 0.05 1 456 42 GLN NE2 N 113.20 0.05 1 457 43 VAL H H 8.66 0.02 1 458 43 VAL HA H 3.55 0.02 1 459 43 VAL HB H 2.19 0.02 1 460 43 VAL HG1 H 0.92 0.02 2 461 43 VAL HG2 H 0.95 0.02 2 462 43 VAL C C 177.96 0.05 1 463 43 VAL CA C 67.56 0.05 1 464 43 VAL CB C 31.10 0.05 1 465 43 VAL CG1 C 23.06 0.05 1 466 43 VAL CG2 C 24.93 0.05 1 467 43 VAL N N 119.30 0.05 1 468 44 LYS H H 7.97 0.02 1 469 44 LYS HA H 4.02 0.02 1 470 44 LYS HB2 H 1.89 0.02 1 471 44 LYS HB3 H 1.89 0.02 1 472 44 LYS HG2 H 1.32 0.02 2 473 44 LYS HG3 H 1.58 0.02 2 474 44 LYS HD2 H 1.61 0.02 1 475 44 LYS HD3 H 1.61 0.02 1 476 44 LYS HE2 H 2.83 0.02 1 477 44 LYS HE3 H 2.83 0.02 1 478 44 LYS C C 179.14 0.05 1 479 44 LYS CA C 60.20 0.05 1 480 44 LYS CB C 31.96 0.05 1 481 44 LYS CG C 25.86 0.05 1 482 44 LYS CD C 29.46 0.05 1 483 44 LYS CE C 42.19 0.05 1 484 44 LYS N N 119.80 0.05 1 485 45 ASP H H 7.71 0.02 1 486 45 ASP HA H 4.37 0.02 1 487 45 ASP HB2 H 2.52 0.02 2 488 45 ASP HB3 H 2.95 0.02 2 489 45 ASP C C 178.75 0.05 1 490 45 ASP CA C 57.34 0.05 1 491 45 ASP CB C 40.51 0.05 1 492 45 ASP N N 120.10 0.05 1 493 46 ILE H H 8.28 0.02 1 494 46 ILE HA H 3.77 0.02 1 495 46 ILE HB H 2.35 0.02 1 496 46 ILE HG12 H 2.02 0.02 2 497 46 ILE HG13 H 1.26 0.02 2 498 46 ILE HG2 H 1.07 0.02 1 499 46 ILE HD1 H 0.96 0.02 1 500 46 ILE C C 177.57 0.05 1 501 46 ILE CA C 64.91 0.05 1 502 46 ILE CB C 37.40 0.05 1 503 46 ILE CG1 C 30.26 0.05 1 504 46 ILE CG2 C 17.01 0.05 1 505 46 ILE CD1 C 13.96 0.05 1 506 46 ILE N N 120.10 0.05 1 507 47 PHE H H 8.77 0.02 1 508 47 PHE HA H 3.43 0.02 1 509 47 PHE HB2 H 2.97 0.02 2 510 47 PHE HB3 H 3.21 0.02 2 511 47 PHE HD1 H 6.54 0.02 1 512 47 PHE HD2 H 6.54 0.02 1 513 47 PHE HE1 H 6.79 0.02 1 514 47 PHE HE2 H 6.79 0.02 1 515 47 PHE C C 176.40 0.05 1 516 47 PHE CA C 62.12 0.05 1 517 47 PHE CB C 38.44 0.05 1 518 47 PHE N N 120.40 0.05 1 519 48 ARG H H 7.54 0.02 1 520 48 ARG HA H 3.94 0.02 1 521 48 ARG HB2 H 1.70 0.02 2 522 48 ARG HB3 H 1.64 0.02 2 523 48 ARG HG2 H 1.54 0.02 2 524 48 ARG HG3 H 1.70 0.02 2 525 48 ARG HD2 H 3.06 0.02 1 526 48 ARG HD3 H 3.06 0.02 1 527 48 ARG HE H 7.14 0.02 1 528 48 ARG C C 178.36 0.05 1 529 48 ARG CA C 58.75 0.05 1 530 48 ARG CB C 29.77 0.05 1 531 48 ARG CG C 28.00 0.05 1 532 48 ARG CD C 43.33 0.05 1 533 48 ARG N N 115.60 0.05 1 534 48 ARG NE N 120.90 0.05 1 535 49 PHE H H 7.46 0.02 1 536 49 PHE HA H 4.35 0.02 1 537 49 PHE HB2 H 2.89 0.02 2 538 49 PHE HB3 H 3.20 0.02 2 539 49 PHE HD1 H 7.06 0.02 1 540 49 PHE HD2 H 7.06 0.02 1 541 49 PHE HE1 H 6.47 0.02 1 542 49 PHE HE2 H 6.47 0.02 1 543 49 PHE C C 176.79 0.05 1 544 49 PHE CA C 59.80 0.05 1 545 49 PHE CB C 39.06 0.05 1 546 49 PHE N N 114.80 0.05 1 547 50 ILE H H 7.38 0.02 1 548 50 ILE HA H 3.59 0.02 1 549 50 ILE HB H 1.34 0.02 1 550 50 ILE HG12 H 1.26 0.02 2 551 50 ILE HG13 H 0.57 0.02 2 552 50 ILE HG2 H 0.59 0.02 1 553 50 ILE HD1 H 0.41 0.02 1 554 50 ILE C C 175.62 0.05 1 555 50 ILE CA C 62.80 0.05 1 556 50 ILE CB C 37.67 0.05 1 557 50 ILE CG1 C 27.66 0.05 1 558 50 ILE CG2 C 18.02 0.05 1 559 50 ILE CD1 C 13.97 0.05 1 560 50 ILE N N 118.50 0.05 1 561 51 ASP H H 7.43 0.02 1 562 51 ASP HA H 4.21 0.02 1 563 51 ASP HB2 H 2.21 0.02 2 564 51 ASP HB3 H 1.53 0.02 2 565 51 ASP C C 176.79 0.05 1 566 51 ASP CA C 52.28 0.05 1 567 51 ASP CB C 39.23 0.05 1 568 51 ASP N N 119.50 0.05 1 569 52 ASN H H 8.06 0.02 1 570 52 ASN HA H 4.26 0.02 1 571 52 ASN HB2 H 2.70 0.02 1 572 52 ASN HB3 H 2.70 0.02 1 573 52 ASN HD21 H 7.69 0.02 2 574 52 ASN HD22 H 6.93 0.02 2 575 52 ASN C C 176.40 0.05 1 576 52 ASN CA C 56.06 0.05 1 577 52 ASN CB C 38.68 0.05 1 578 52 ASN N N 121.10 0.05 1 579 52 ASN ND2 N 114.10 0.05 1 580 53 ASP H H 8.34 0.02 1 581 53 ASP HA H 4.51 0.02 1 582 53 ASP HB2 H 2.78 0.02 1 583 53 ASP HB3 H 2.78 0.02 1 584 53 ASP C C 176.01 0.05 1 585 53 ASP CA C 53.41 0.05 1 586 53 ASP CB C 39.68 0.05 1 587 53 ASP N N 117.00 0.05 1 588 54 GLN H H 7.86 0.02 1 589 54 GLN HA H 3.84 0.02 1 590 54 GLN HB2 H 2.14 0.02 1 591 54 GLN HB3 H 2.14 0.02 1 592 54 GLN HG2 H 2.23 0.02 1 593 54 GLN HG3 H 2.23 0.02 1 594 54 GLN HE21 H 7.49 0.02 2 595 54 GLN HE22 H 6.80 0.02 2 596 54 GLN C C 176.40 0.05 1 597 54 GLN CA C 56.81 0.05 1 598 54 GLN CB C 26.31 0.05 1 599 54 GLN CG C 34.46 0.05 1 600 54 GLN N N 115.40 0.05 1 601 54 GLN NE2 N 114.30 0.05 1 602 55 SER H H 8.95 0.02 1 603 55 SER HA H 4.28 0.02 1 604 55 SER HB2 H 3.71 0.02 2 605 55 SER HB3 H 3.88 0.02 2 606 55 SER C C 176.18 0.10 1 607 55 SER CA C 59.59 0.05 1 608 55 SER CB C 64.31 0.05 1 609 55 SER N N 117.20 0.05 1 610 56 GLY H H 10.56 0.02 1 611 56 GLY HA2 H 3.47 0.02 2 612 56 GLY HA3 H 4.22 0.02 2 613 56 GLY C C 172.89 0.05 1 614 56 GLY CA C 44.98 0.05 1 615 56 GLY N N 114.60 0.05 1 616 57 TYR H H 7.73 0.02 1 617 57 TYR HA H 5.35 0.02 1 618 57 TYR HB2 H 2.56 0.02 2 619 57 TYR HB3 H 2.85 0.02 2 620 57 TYR HD1 H 6.78 0.02 1 621 57 TYR HD2 H 6.78 0.02 1 622 57 TYR HE1 H 6.82 0.02 1 623 57 TYR HE2 H 6.82 0.02 1 624 57 TYR C C 173.67 0.05 1 625 57 TYR CA C 56.32 0.05 1 626 57 TYR CB C 41.86 0.05 1 627 57 TYR CD1 C 133.86 0.05 1 628 57 TYR CD2 C 133.86 0.05 1 629 57 TYR CE1 C 117.96 0.05 1 630 57 TYR CE2 C 117.96 0.05 1 631 57 TYR N N 115.60 0.05 1 632 58 LEU H H 9.12 0.02 1 633 58 LEU HA H 4.72 0.02 1 634 58 LEU HB2 H 1.43 0.02 2 635 58 LEU HB3 H 1.74 0.02 2 636 58 LEU HG H 1.74 0.02 1 637 58 LEU HD1 H 0.73 0.02 2 638 58 LEU HD2 H 0.49 0.02 2 639 58 LEU C C 176.01 0.05 1 640 58 LEU CA C 53.23 0.05 1 641 58 LEU CB C 42.92 0.05 1 642 58 LEU CG C 26.66 0.05 1 643 58 LEU CD1 C 25.06 0.05 1 644 58 LEU CD2 C 22.96 0.05 1 645 58 LEU N N 119.30 0.05 1 646 59 ASP H H 8.57 0.02 1 647 59 ASP HA H 4.88 0.02 1 648 59 ASP HB2 H 2.71 0.02 2 649 59 ASP HB3 H 2.92 0.02 2 650 59 ASP C C 177.18 0.05 1 651 59 ASP CA C 52.87 0.05 1 652 59 ASP CB C 42.75 0.05 1 653 59 ASP N N 123.50 0.05 1 654 60 GLY H H 8.71 0.02 1 655 60 GLY HA2 H 3.62 0.02 2 656 60 GLY HA3 H 3.95 0.02 2 657 60 GLY C C 176.79 0.05 1 658 60 GLY CA C 47.78 0.05 1 659 60 GLY N N 108.10 0.05 1 660 61 ASP H H 8.45 0.02 1 661 61 ASP HA H 4.47 0.02 1 662 61 ASP HB2 H 2.74 0.02 1 663 61 ASP HB3 H 2.74 0.02 1 664 61 ASP C C 177.57 0.05 1 665 61 ASP CA C 56.52 0.05 1 666 61 ASP CB C 40.42 0.05 1 667 61 ASP N N 120.50 0.05 1 668 62 GLU H H 7.99 0.02 1 669 62 GLU HA H 4.45 0.02 1 670 62 GLU HB2 H 2.23 0.02 1 671 62 GLU HB3 H 2.23 0.02 1 672 62 GLU HG2 H 2.48 0.02 1 673 62 GLU HG3 H 2.48 0.02 1 674 62 GLU C C 179.53 0.05 1 675 62 GLU CA C 57.03 0.05 1 676 62 GLU CB C 30.37 0.05 1 677 62 GLU CG C 36.36 0.05 1 678 62 GLU N N 117.20 0.05 1 679 63 LEU H H 7.81 0.02 1 680 63 LEU HA H 4.00 0.02 1 681 63 LEU HB2 H 1.25 0.02 2 682 63 LEU HB3 H 1.84 0.02 2 683 63 LEU HG H 1.90 0.02 1 684 63 LEU HD1 H 0.84 0.02 2 685 63 LEU HD2 H 0.74 0.02 2 686 63 LEU C C 177.96 0.05 1 687 63 LEU CA C 57.64 0.05 1 688 63 LEU CB C 41.63 0.05 1 689 63 LEU CG C 26.26 0.05 1 690 63 LEU CD1 C 25.96 0.05 1 691 63 LEU CD2 C 22.76 0.05 1 692 63 LEU N N 119.70 0.05 1 693 64 LYS H H 7.77 0.02 1 694 64 LYS HA H 3.85 0.02 1 695 64 LYS HB2 H 1.33 0.02 2 696 64 LYS HB3 H 1.56 0.02 2 697 64 LYS HG2 H 0.49 0.02 2 698 64 LYS HG3 H 0.77 0.02 2 699 64 LYS HD2 H 1.43 0.02 1 700 64 LYS HD3 H 1.43 0.02 1 701 64 LYS HE2 H 2.77 0.02 1 702 64 LYS HE3 H 2.77 0.02 1 703 64 LYS C C 177.96 0.05 1 704 64 LYS CA C 58.67 0.05 1 705 64 LYS CB C 31.17 0.05 1 706 64 LYS CG C 22.84 0.05 1 707 64 LYS CD C 29.26 0.05 1 708 64 LYS CE C 41.66 0.05 1 709 64 LYS N N 116.70 0.05 1 710 65 TYR H H 7.47 0.02 1 711 65 TYR HA H 4.62 0.02 1 712 65 TYR HB2 H 2.75 0.02 2 713 65 TYR HB3 H 3.54 0.02 2 714 65 TYR HD1 H 7.15 0.02 1 715 65 TYR HD2 H 7.15 0.02 1 716 65 TYR HE1 H 6.85 0.02 1 717 65 TYR HE2 H 6.85 0.02 1 718 65 TYR C C 176.01 0.05 1 719 65 TYR CA C 56.89 0.05 1 720 65 TYR CB C 37.24 0.05 1 721 65 TYR CD1 C 132.26 0.05 1 722 65 TYR CD2 C 132.26 0.05 1 723 65 TYR CE1 C 117.96 0.05 1 724 65 TYR CE2 C 117.96 0.05 1 725 65 TYR N N 119.00 0.05 1 726 66 PHE H H 7.72 0.02 1 727 66 PHE HA H 4.09 0.02 1 728 66 PHE HB2 H 2.45 0.02 2 729 66 PHE HB3 H 3.51 0.02 2 730 66 PHE HD1 H 6.81 0.02 1 731 66 PHE HD2 H 6.81 0.02 1 732 66 PHE HE1 H 7.08 0.02 1 733 66 PHE HE2 H 7.08 0.02 1 734 66 PHE C C 177.18 0.05 1 735 66 PHE CA C 62.59 0.05 1 736 66 PHE CB C 41.71 0.05 1 737 66 PHE CD1 C 131.76 0.05 1 738 66 PHE CD2 C 131.76 0.05 1 739 66 PHE CE1 C 130.56 0.05 1 740 66 PHE CE2 C 130.56 0.05 1 741 66 PHE N N 120.10 0.05 1 742 67 LEU H H 8.58 0.02 1 743 67 LEU HA H 3.83 0.02 1 744 67 LEU HB2 H 1.23 0.02 2 745 67 LEU HB3 H 1.92 0.02 2 746 67 LEU HG H 1.33 0.02 1 747 67 LEU HD1 H 0.69 0.02 2 748 67 LEU HD2 H 0.24 0.02 2 749 67 LEU C C 180.70 0.05 1 750 67 LEU CA C 57.57 0.05 1 751 67 LEU CB C 40.86 0.05 1 752 67 LEU CG C 26.26 0.05 1 753 67 LEU CD1 C 25.06 0.05 1 754 67 LEU CD2 C 21.66 0.05 1 755 67 LEU N N 111.70 0.05 1 756 68 GLN H H 7.26 0.02 1 757 68 GLN HA H 4.66 0.02 1 758 68 GLN HB2 H 2.05 0.02 2 759 68 GLN HB3 H 2.24 0.02 2 760 68 GLN HG2 H 2.31 0.02 2 761 68 GLN HG3 H 2.51 0.02 2 762 68 GLN HE21 H 7.62 0.02 2 763 68 GLN HE22 H 6.90 0.02 2 764 68 GLN C C 177.96 0.05 1 765 68 GLN CA C 55.91 0.05 1 766 68 GLN CB C 26.76 0.05 1 767 68 GLN CG C 34.14 0.05 1 768 68 GLN N N 115.60 0.05 1 769 68 GLN NE2 N 113.10 0.05 1 770 69 LYS H H 7.34 0.02 1 771 69 LYS HA H 3.93 0.02 1 772 69 LYS HB2 H 1.27 0.02 2 773 69 LYS HB3 H 1.57 0.02 2 774 69 LYS HG2 H 1.34 0.02 2 775 69 LYS HG3 H 1.66 0.02 2 776 69 LYS HD2 H 1.51 0.02 1 777 69 LYS HD3 H 1.51 0.02 1 778 69 LYS HE2 H 2.87 0.02 1 779 69 LYS HE3 H 2.87 0.02 1 780 69 LYS C C 176.40 0.05 1 781 69 LYS CA C 55.29 0.05 1 782 69 LYS CB C 30.39 0.05 1 783 69 LYS CG C 23.61 0.05 1 784 69 LYS CD C 27.06 0.05 1 785 69 LYS CE C 42.62 0.05 1 786 69 LYS N N 115.30 0.05 1 787 70 PHE H H 7.60 0.02 1 788 70 PHE HA H 4.09 0.02 1 789 70 PHE HB2 H 2.99 0.02 2 790 70 PHE HB3 H 3.22 0.02 2 791 70 PHE HD1 H 7.13 0.02 1 792 70 PHE HD2 H 7.13 0.02 1 793 70 PHE HE1 H 6.48 0.02 1 794 70 PHE HE2 H 6.48 0.02 1 795 70 PHE C C 175.62 0.05 1 796 70 PHE CA C 59.83 0.05 1 797 70 PHE CB C 38.87 0.05 1 798 70 PHE N N 115.60 0.05 1 799 71 GLN H H 7.60 0.02 1 800 71 GLN HA H 4.31 0.02 1 801 71 GLN HB2 H 1.82 0.02 2 802 71 GLN HB3 H 1.92 0.02 2 803 71 GLN HG2 H 2.38 0.02 2 804 71 GLN HG3 H 2.43 0.02 2 805 71 GLN HE21 H 8.06 0.02 2 806 71 GLN HE22 H 6.74 0.02 2 807 71 GLN C C 176.40 0.05 1 808 71 GLN CA C 56.87 0.05 1 809 71 GLN CB C 32.56 0.05 1 810 71 GLN CG C 33.56 0.05 1 811 71 GLN N N 119.20 0.05 1 812 71 GLN NE2 N 112.80 0.05 1 813 72 SER H H 8.82 0.02 1 814 72 SER HA H 4.34 0.02 1 815 72 SER HB2 H 3.88 0.02 1 816 72 SER HB3 H 3.88 0.02 1 817 72 SER C C 174.06 0.05 1 818 72 SER CA C 62.06 0.05 1 819 72 SER CB C 63.16 0.05 1 820 72 SER N N 121.50 0.05 1 821 73 ASP H H 8.11 0.02 1 822 73 ASP HA H 4.66 0.02 1 823 73 ASP HB2 H 2.60 0.02 2 824 73 ASP HB3 H 2.88 0.02 2 825 73 ASP C C 176.01 0.05 1 826 73 ASP CA C 53.56 0.05 1 827 73 ASP CB C 39.75 0.05 1 828 73 ASP N N 117.70 0.05 1 829 74 ALA H H 7.69 0.02 1 830 74 ALA HA H 4.24 0.02 1 831 74 ALA HB H 1.38 0.02 1 832 74 ALA C C 176.40 0.05 1 833 74 ALA CA C 51.97 0.05 1 834 74 ALA CB C 21.36 0.05 1 835 74 ALA N N 121.60 0.05 1 836 75 ARG H H 8.36 0.02 1 837 75 ARG HA H 4.44 0.02 1 838 75 ARG HB2 H 1.85 0.02 2 839 75 ARG HB3 H 1.95 0.02 2 840 75 ARG HG2 H 1.24 0.02 2 841 75 ARG HG3 H 1.45 0.02 2 842 75 ARG HD2 H 3.00 0.02 2 843 75 ARG HD3 H 3.26 0.02 2 844 75 ARG HE H 6.56 0.02 1 845 75 ARG C C 176.01 0.05 1 846 75 ARG CA C 54.90 0.05 1 847 75 ARG CB C 30.16 0.05 1 848 75 ARG CG C 26.96 0.05 1 849 75 ARG CD C 42.97 0.05 1 850 75 ARG N N 117.00 0.05 1 851 75 ARG NE N 120.10 0.05 1 852 76 GLU H H 8.30 0.02 1 853 76 GLU HA H 4.14 0.02 1 854 76 GLU HB2 H 1.73 0.02 2 855 76 GLU HB3 H 1.84 0.02 2 856 76 GLU HG2 H 2.10 0.02 2 857 76 GLU HG3 H 2.35 0.02 2 858 76 GLU C C 178.36 0.05 1 859 76 GLU CA C 56.15 0.05 1 860 76 GLU CB C 31.04 0.05 1 861 76 GLU CG C 36.79 0.05 1 862 76 GLU N N 116.40 0.05 1 863 77 LEU H H 8.51 0.02 1 864 77 LEU HA H 4.52 0.02 1 865 77 LEU HB2 H 1.40 0.02 2 866 77 LEU HB3 H 1.64 0.02 2 867 77 LEU HG H 1.54 0.02 1 868 77 LEU HD1 H 0.26 0.02 2 869 77 LEU HD2 H 0.13 0.02 2 870 77 LEU C C 178.36 0.05 1 871 77 LEU CA C 54.12 0.05 1 872 77 LEU CB C 42.89 0.05 1 873 77 LEU CG C 26.96 0.05 1 874 77 LEU CD1 C 26.06 0.05 1 875 77 LEU CD2 C 22.36 0.05 1 876 77 LEU N N 121.70 0.05 1 877 78 THR H H 9.84 0.02 1 878 78 THR HA H 4.34 0.02 1 879 78 THR HB H 4.82 0.02 1 880 78 THR HG2 H 1.31 0.02 1 881 78 THR C C 176.01 0.05 1 882 78 THR CA C 60.44 0.05 1 883 78 THR CB C 70.92 0.05 1 884 78 THR CG2 C 21.76 0.05 1 885 78 THR N N 113.70 0.05 1 886 79 GLU H H 9.07 0.02 1 887 79 GLU HA H 4.09 0.02 1 888 79 GLU HB2 H 2.05 0.02 1 889 79 GLU HB3 H 2.05 0.02 1 890 79 GLU HG2 H 2.26 0.02 2 891 79 GLU HG3 H 2.35 0.02 2 892 79 GLU C C 179.53 0.05 1 893 79 GLU CA C 59.85 0.05 1 894 79 GLU CB C 29.15 0.05 1 895 79 GLU CG C 36.54 0.05 1 896 79 GLU N N 121.20 0.05 1 897 80 SER H H 8.60 0.02 1 898 80 SER HA H 4.20 0.02 1 899 80 SER HB2 H 3.90 0.02 1 900 80 SER HB3 H 3.90 0.02 1 901 80 SER C C 177.57 0.05 1 902 80 SER CA C 61.76 0.05 1 903 80 SER CB C 62.50 0.05 1 904 80 SER N N 115.00 0.05 1 905 81 GLU H H 7.75 0.02 1 906 81 GLU HA H 4.20 0.02 1 907 81 GLU HB2 H 1.85 0.02 2 908 81 GLU HB3 H 2.56 0.02 2 909 81 GLU HG2 H 2.83 0.02 2 910 81 GLU HG3 H 2.55 0.02 2 911 81 GLU C C 179.92 0.05 1 912 81 GLU CA C 58.70 0.05 1 913 81 GLU CB C 31.24 0.05 1 914 81 GLU CG C 38.45 0.05 1 915 81 GLU N N 123.30 0.05 1 916 82 THR H H 8.88 0.02 1 917 82 THR HA H 3.63 0.02 1 918 82 THR HB H 4.11 0.02 1 919 82 THR HG2 H 1.00 0.02 1 920 82 THR C C 177.18 0.05 1 921 82 THR CA C 67.26 0.05 1 922 82 THR CB C 67.86 0.05 1 923 82 THR CG2 C 22.46 0.05 1 924 82 THR N N 114.30 0.05 1 925 83 LYS H H 7.84 0.02 1 926 83 LYS HA H 4.01 0.02 1 927 83 LYS HB2 H 1.96 0.02 1 928 83 LYS HB3 H 1.96 0.02 1 929 83 LYS HG2 H 1.42 0.02 2 930 83 LYS HG3 H 1.47 0.02 2 931 83 LYS HD2 H 1.71 0.02 1 932 83 LYS HD3 H 1.71 0.02 1 933 83 LYS HE2 H 3.00 0.02 1 934 83 LYS HE3 H 3.00 0.02 1 935 83 LYS C C 178.36 0.05 1 936 83 LYS CA C 59.38 0.05 1 937 83 LYS CB C 31.74 0.05 1 938 83 LYS CG C 24.90 0.05 1 939 83 LYS CD C 28.86 0.05 1 940 83 LYS CE C 42.35 0.05 1 941 83 LYS N N 123.00 0.05 1 942 84 SER H H 7.81 0.02 1 943 84 SER HA H 4.29 0.02 1 944 84 SER HB2 H 3.96 0.02 2 945 84 SER HB3 H 4.01 0.02 2 946 84 SER C C 177.18 0.05 1 947 84 SER CA C 61.61 0.05 1 948 84 SER CB C 62.68 0.05 1 949 84 SER N N 114.60 0.05 1 950 85 LEU H H 7.55 0.02 1 951 85 LEU HA H 4.04 0.02 1 952 85 LEU HB2 H 1.59 0.02 2 953 85 LEU HB3 H 1.69 0.02 2 954 85 LEU HG H 1.45 0.02 1 955 85 LEU HD1 H 0.49 0.02 2 956 85 LEU HD2 H 0.40 0.02 2 957 85 LEU C C 176.79 0.05 1 958 85 LEU CA C 58.26 0.05 1 959 85 LEU CB C 42.53 0.05 1 960 85 LEU CG C 27.41 0.05 1 961 85 LEU CD1 C 24.46 0.05 1 962 85 LEU CD2 C 24.78 0.05 1 963 85 LEU N N 123.40 0.05 1 964 86 MET H H 7.85 0.02 1 965 86 MET HA H 4.06 0.02 1 966 86 MET HB2 H 2.10 0.02 2 967 86 MET HB3 H 2.16 0.02 2 968 86 MET HG2 H 2.46 0.02 2 969 86 MET HG3 H 2.60 0.02 2 970 86 MET HE H 1.93 0.02 1 971 86 MET C C 179.14 0.05 1 972 86 MET CA C 58.25 0.05 1 973 86 MET CB C 32.26 0.05 1 974 86 MET CG C 32.56 0.05 1 975 86 MET CE C 17.03 0.05 1 976 86 MET N N 117.00 0.05 1 977 87 ASP H H 8.84 0.02 1 978 87 ASP HA H 4.41 0.02 1 979 87 ASP HB2 H 2.67 0.02 1 980 87 ASP HB3 H 2.67 0.02 1 981 87 ASP C C 178.36 0.05 1 982 87 ASP CA C 56.32 0.05 1 983 87 ASP CB C 40.46 0.05 1 984 87 ASP N N 118.60 0.05 1 985 88 ALA H H 7.54 0.02 1 986 88 ALA HA H 4.23 0.02 1 987 88 ALA HB H 1.58 0.02 1 988 88 ALA C C 177.96 0.05 1 989 88 ALA CA C 53.47 0.05 1 990 88 ALA CB C 18.08 0.05 1 991 88 ALA N N 121.10 0.05 1 992 89 ALA H H 7.55 0.02 1 993 89 ALA HA H 4.33 0.02 1 994 89 ALA HB H 1.46 0.02 1 995 89 ALA C C 177.18 0.05 1 996 89 ALA CA C 52.22 0.05 1 997 89 ALA CB C 20.37 0.05 1 998 89 ALA N N 119.60 0.05 1 999 90 ASP H H 8.25 0.02 1 1000 90 ASP HA H 4.58 0.02 1 1001 90 ASP HB2 H 2.54 0.02 2 1002 90 ASP HB3 H 2.90 0.02 2 1003 90 ASP C C 175.62 0.05 1 1004 90 ASP CA C 53.96 0.05 1 1005 90 ASP CB C 39.86 0.05 1 1006 90 ASP N N 118.40 0.05 1 1007 91 ASN H H 8.38 0.02 1 1008 91 ASN HA H 4.72 0.02 1 1009 91 ASN HB2 H 2.66 0.02 2 1010 91 ASN HB3 H 2.99 0.02 2 1011 91 ASN HD21 H 7.70 0.02 2 1012 91 ASN HD22 H 6.88 0.02 2 1013 91 ASN C C 176.01 0.05 1 1014 91 ASN CA C 53.56 0.05 1 1015 91 ASN CB C 39.64 0.05 1 1016 91 ASN N N 119.80 0.05 1 1017 91 ASN ND2 N 113.10 0.05 1 1018 92 ASP H H 8.70 0.02 1 1019 92 ASP HA H 4.54 0.02 1 1020 92 ASP HB2 H 2.67 0.02 2 1021 92 ASP HB3 H 2.77 0.02 2 1022 92 ASP C C 176.79 0.05 1 1023 92 ASP CA C 54.76 0.05 1 1024 92 ASP CB C 40.46 0.05 1 1025 92 ASP N N 119.50 0.05 1 1026 93 GLY H H 8.23 0.02 1 1027 93 GLY HA2 H 3.89 0.02 2 1028 93 GLY HA3 H 4.00 0.02 2 1029 93 GLY C C 174.84 0.05 1 1030 93 GLY CA C 46.07 0.05 1 1031 93 GLY N N 107.90 0.05 1 1032 94 ASP H H 8.19 0.02 1 1033 94 ASP HA H 4.51 0.02 1 1034 94 ASP HB2 H 2.60 0.02 2 1035 94 ASP HB3 H 2.77 0.02 2 1036 94 ASP C C 177.18 0.05 1 1037 94 ASP CA C 53.98 0.05 1 1038 94 ASP CB C 40.67 0.05 1 1039 94 ASP N N 120.00 0.05 1 1040 95 GLY H H 8.75 0.02 1 1041 95 GLY HA2 H 3.77 0.02 2 1042 95 GLY HA3 H 3.93 0.02 2 1043 95 GLY C C 173.28 0.05 1 1044 95 GLY CA C 46.08 0.05 1 1045 95 GLY N N 109.00 0.05 1 1046 96 LYS H H 7.70 0.02 1 1047 96 LYS HA H 4.82 0.02 1 1048 96 LYS HB2 H 1.47 0.02 2 1049 96 LYS HB3 H 1.51 0.02 2 1050 96 LYS HG2 H 0.98 0.02 2 1051 96 LYS HG3 H 1.05 0.02 2 1052 96 LYS HD2 H 2.43 0.02 1 1053 96 LYS HD3 H 2.43 0.02 1 1054 96 LYS HE2 H 3.51 0.02 1 1055 96 LYS HE3 H 3.51 0.02 1 1056 96 LYS C C 175.62 0.05 1 1057 96 LYS CA C 54.83 0.05 1 1058 96 LYS CB C 35.13 0.05 1 1059 96 LYS CG C 24.18 0.05 1 1060 96 LYS CD C 29.13 0.05 1 1061 96 LYS CE C 41.87 0.05 1 1062 96 LYS N N 117.10 0.05 1 1063 97 ILE H H 8.86 0.02 1 1064 97 ILE HA H 4.37 0.02 1 1065 97 ILE HB H 1.97 0.02 1 1066 97 ILE HG12 H 1.66 0.02 2 1067 97 ILE HG13 H 0.95 0.02 2 1068 97 ILE HG2 H 1.11 0.02 1 1069 97 ILE HD1 H 0.82 0.02 1 1070 97 ILE C C 175.62 0.05 1 1071 97 ILE CA C 61.37 0.05 1 1072 97 ILE CB C 40.23 0.05 1 1073 97 ILE CG1 C 26.76 0.05 1 1074 97 ILE CG2 C 17.78 0.05 1 1075 97 ILE CD1 C 14.16 0.05 1 1076 97 ILE N N 120.80 0.05 1 1077 98 GLY H H 8.70 0.02 1 1078 98 GLY HA2 H 3.77 0.02 2 1079 98 GLY HA3 H 4.79 0.02 2 1080 98 GLY C C 175.62 0.05 1 1081 98 GLY CA C 44.19 0.05 1 1082 98 GLY N N 115.70 0.05 1 1083 99 ALA H H 7.98 0.02 1 1084 99 ALA HA H 2.51 0.02 1 1085 99 ALA HB H 0.95 0.02 1 1086 99 ALA C C 180.31 0.05 1 1087 99 ALA CA C 55.45 0.05 1 1088 99 ALA CB C 18.47 0.05 1 1089 99 ALA N N 122.40 0.05 1 1090 100 ASP H H 8.48 0.02 1 1091 100 ASP HA H 4.29 0.02 1 1092 100 ASP HB2 H 2.61 0.02 2 1093 100 ASP HB3 H 2.51 0.02 2 1094 100 ASP C C 179.14 0.05 1 1095 100 ASP CA C 57.27 0.05 1 1096 100 ASP CB C 39.59 0.05 1 1097 100 ASP N N 116.60 0.05 1 1098 101 GLU H H 7.95 0.02 1 1099 101 GLU HA H 4.08 0.02 1 1100 101 GLU HB2 H 2.03 0.02 2 1101 101 GLU HB3 H 2.42 0.02 2 1102 101 GLU HG2 H 2.35 0.02 2 1103 101 GLU HG3 H 2.67 0.02 2 1104 101 GLU C C 179.53 0.05 1 1105 101 GLU CA C 59.85 0.05 1 1106 101 GLU CB C 29.11 0.05 1 1107 101 GLU CG C 37.63 0.05 1 1108 101 GLU N N 120.70 0.05 1 1109 102 PHE H H 8.74 0.02 1 1110 102 PHE HA H 4.15 0.02 1 1111 102 PHE HB2 H 2.96 0.02 1 1112 102 PHE HB3 H 2.96 0.02 1 1113 102 PHE HD1 H 7.18 0.02 1 1114 102 PHE HD2 H 7.18 0.02 1 1115 102 PHE HE1 H 7.30 0.02 1 1116 102 PHE HE2 H 7.30 0.02 1 1117 102 PHE C C 176.01 0.05 1 1118 102 PHE CA C 61.36 0.05 1 1119 102 PHE CB C 40.02 0.05 1 1120 102 PHE CE1 C 130.66 0.05 1 1121 102 PHE CE2 C 130.66 0.05 1 1122 102 PHE N N 121.60 0.05 1 1123 103 GLN H H 7.94 0.02 1 1124 103 GLN HA H 3.71 0.02 1 1125 103 GLN HB2 H 2.12 0.02 2 1126 103 GLN HB3 H 2.25 0.02 2 1127 103 GLN HG2 H 2.30 0.02 2 1128 103 GLN HG3 H 2.42 0.02 2 1129 103 GLN HE21 H 7.52 0.02 2 1130 103 GLN HE22 H 6.87 0.02 2 1131 103 GLN C C 177.57 0.05 1 1132 103 GLN CA C 59.22 0.05 1 1133 103 GLN CB C 27.70 0.05 1 1134 103 GLN CG C 33.75 0.05 1 1135 103 GLN N N 116.50 0.05 1 1136 103 GLN NE2 N 110.30 0.05 1 1137 104 GLU H H 7.53 0.02 1 1138 104 GLU HA H 4.00 0.02 1 1139 104 GLU HB2 H 2.05 0.02 1 1140 104 GLU HB3 H 2.05 0.02 1 1141 104 GLU HG2 H 2.37 0.02 2 1142 104 GLU HG3 H 2.32 0.02 2 1143 104 GLU C C 179.14 0.05 1 1144 104 GLU CA C 58.47 0.05 1 1145 104 GLU CB C 29.15 0.05 1 1146 104 GLU CG C 35.42 0.05 1 1147 104 GLU N N 116.70 0.05 1 1148 105 MET H H 8.04 0.02 1 1149 105 MET HA H 4.09 0.02 1 1150 105 MET HB2 H 2.04 0.02 1 1151 105 MET HB3 H 2.04 0.02 1 1152 105 MET HG2 H 2.23 0.02 2 1153 105 MET HG3 H 2.52 0.02 2 1154 105 MET HE H 1.98 0.02 1 1155 105 MET C C 177.96 0.05 1 1156 105 MET CA C 58.48 0.05 1 1157 105 MET CB C 32.90 0.05 1 1158 105 MET CG C 30.57 0.05 1 1159 105 MET CE C 16.71 0.05 1 1160 105 MET N N 118.40 0.05 1 1161 106 VAL H H 7.17 0.02 1 1162 106 VAL HA H 3.10 0.02 1 1163 106 VAL HB H 1.32 0.02 1 1164 106 VAL HG1 H -0.11 0.02 2 1165 106 VAL HG2 H -0.32 0.02 2 1166 106 VAL C C 176.01 0.05 1 1167 106 VAL CA C 63.26 0.05 1 1168 106 VAL CB C 30.85 0.05 1 1169 106 VAL CG1 C 19.47 0.05 1 1170 106 VAL CG2 C 21.05 0.05 1 1171 106 VAL N N 112.80 0.05 1 1172 107 HIS H H 7.07 0.02 1 1173 107 HIS HA H 4.81 0.02 1 1174 107 HIS HB2 H 3.06 0.02 2 1175 107 HIS HB3 H 3.42 0.02 2 1176 107 HIS HD2 H 7.43 0.02 1 1177 107 HIS C C 173.67 0.05 1 1178 107 HIS CA C 55.14 0.05 1 1179 107 HIS CB C 29.25 0.05 1 1180 107 HIS CD2 C 119.96 0.05 1 1181 107 HIS N N 116.40 0.05 1 1182 108 SER H H 7.60 0.02 1 1183 108 SER HA H 4.25 0.02 1 1184 108 SER HB2 H 3.94 0.02 1 1185 108 SER HB3 H 3.94 0.02 1 1186 108 SER C C 179.14 0.05 1 1187 108 SER CA C 60.74 0.05 1 1188 108 SER CB C 64.83 0.05 1 1189 108 SER N N 122.00 0.05 1 stop_ save_