REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2osl_1_P DATA FIRST_RESID 167 DATA SEQUENCE cEPANPSEKN SPSTQYcYSI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 167 c HA 0.000 nan 4.570 nan 0.000 0.325 167 c C 0.000 174.022 174.090 -0.113 0.000 1.270 167 c CA 0.000 56.245 56.329 -0.139 0.000 1.963 167 c CB 0.000 42.348 42.510 -0.270 0.000 2.134 168 E N 3.299 123.520 120.200 0.036 0.000 2.299 168 E HA 0.233 4.583 4.350 0.000 0.000 0.272 168 E C -2.029 174.585 176.600 0.024 0.000 1.043 168 E CA -0.307 56.139 56.400 0.076 0.000 0.895 168 E CB 0.826 30.588 29.700 0.104 0.000 1.011 168 E HN 0.459 nan 8.360 nan 0.000 0.432 169 P HA 0.153 nan 4.420 nan 0.000 0.285 169 P C -0.107 177.203 177.300 0.016 0.000 1.259 169 P CA -0.207 62.897 63.100 0.007 0.000 0.794 169 P CB 1.661 33.361 31.700 0.000 0.000 0.940 170 A N 3.842 126.668 122.820 0.010 0.000 1.969 170 A HA -0.085 4.235 4.320 0.000 0.000 0.218 170 A C 1.019 178.609 177.584 0.011 0.000 1.169 170 A CA 0.889 52.932 52.037 0.011 0.000 0.635 170 A CB -0.598 18.406 19.000 0.007 0.000 0.810 170 A HN 0.640 nan 8.150 nan 0.000 0.445 171 N N 0.306 119.012 118.700 0.009 0.000 2.414 171 N HA 0.227 4.968 4.740 0.000 0.000 0.256 171 N C -2.272 173.246 175.510 0.014 0.000 1.029 171 N CA -1.225 51.830 53.050 0.010 0.000 0.948 171 N CB 1.268 39.759 38.487 0.006 0.000 1.102 171 N HN 0.044 nan 8.380 nan 0.000 0.496 172 P HA -0.129 nan 4.420 nan 0.000 0.219 172 P C 1.352 178.664 177.300 0.021 0.000 1.146 172 P CA 1.056 64.168 63.100 0.021 0.000 0.808 172 P CB 0.217 31.928 31.700 0.018 0.000 0.779 173 S N -1.245 114.464 115.700 0.016 0.000 2.595 173 S HA -0.077 4.393 4.470 0.000 0.000 0.235 173 S C 1.501 176.110 174.600 0.015 0.000 0.974 173 S CA 0.742 58.950 58.200 0.015 0.000 0.942 173 S CB -0.782 62.424 63.200 0.010 0.000 0.766 173 S HN 0.069 nan 8.310 nan 0.000 0.536 174 E N 1.439 121.649 120.200 0.017 0.000 2.307 174 E HA 0.167 4.517 4.350 0.000 0.000 0.195 174 E C 1.655 178.270 176.600 0.024 0.000 0.975 174 E CA 0.229 56.637 56.400 0.013 0.000 0.878 174 E CB -0.365 29.337 29.700 0.003 0.000 0.845 174 E HN 0.552 nan 8.360 nan 0.000 0.488 175 K N 1.131 121.555 120.400 0.041 0.000 2.184 175 K HA -0.168 4.152 4.320 0.000 0.000 0.210 175 K C 0.876 177.526 176.600 0.083 0.000 1.048 175 K CA 1.503 57.835 56.287 0.075 0.000 0.931 175 K CB 0.068 32.609 32.500 0.068 0.000 0.718 175 K HN -0.025 nan 8.250 nan 0.000 0.465 176 N N 0.077 118.810 118.700 0.055 0.000 2.273 176 N HA 0.013 4.753 4.740 0.000 0.000 0.231 176 N C -0.731 174.804 175.510 0.041 0.000 1.134 176 N CA 0.126 53.208 53.050 0.054 0.000 0.856 176 N CB 0.911 39.423 38.487 0.041 0.000 1.068 176 N HN 0.177 nan 8.380 nan 0.000 0.510 177 S N -0.095 115.624 115.700 0.031 0.000 2.617 177 S HA 0.391 4.861 4.470 0.000 0.000 0.269 177 S C -1.605 173.009 174.600 0.024 0.000 1.292 177 S CA -0.909 57.303 58.200 0.019 0.000 1.010 177 S CB 1.998 65.202 63.200 0.006 0.000 0.944 177 S HN -0.173 nan 8.310 nan 0.000 0.536 178 P HA -0.028 nan 4.420 nan 0.000 0.215 178 P C 1.595 178.925 177.300 0.050 0.000 1.153 178 P CA 1.070 64.187 63.100 0.029 0.000 0.853 178 P CB -0.023 31.680 31.700 0.004 0.000 0.788 179 S N -1.777 113.940 115.700 0.028 0.000 2.406 179 S HA -0.085 4.385 4.470 0.000 0.000 0.228 179 S C 1.742 176.346 174.600 0.007 0.000 1.020 179 S CA 1.586 59.816 58.200 0.049 0.000 0.965 179 S CB -0.985 62.224 63.200 0.016 0.000 0.798 179 S HN 0.212 nan 8.310 nan 0.000 0.488 180 T N 1.852 116.370 114.554 -0.059 0.000 2.896 180 T HA -0.010 4.340 4.350 0.000 0.000 0.263 180 T C 1.830 176.375 174.700 -0.258 0.000 1.050 180 T CA 0.830 62.797 62.100 -0.222 0.000 1.140 180 T CB -0.174 68.595 68.868 -0.164 0.000 0.877 180 T HN 0.447 nan 8.240 nan 0.000 0.457 181 Q N -0.237 119.553 119.800 -0.017 0.000 2.119 181 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 181 Q C 2.046 178.101 176.000 0.091 0.000 0.972 181 Q CA 1.275 57.137 55.803 0.098 0.000 0.847 181 Q CB -0.270 28.538 28.738 0.118 0.000 0.903 181 Q HN 0.606 nan 8.270 nan 0.000 0.433 182 Y N 0.402 120.681 120.300 -0.034 0.000 2.242 182 Y HA -0.242 4.308 4.550 0.000 0.000 0.291 182 Y C 2.318 178.191 175.900 -0.045 0.000 1.137 182 Y CA 0.847 58.932 58.100 -0.024 0.000 1.181 182 Y CB -0.684 37.758 38.460 -0.030 0.000 0.989 182 Y HN 0.184 nan 8.280 nan 0.000 0.527 183 c N 0.063 118.540 118.600 -0.204 0.000 2.413 183 c HA -0.234 4.336 4.570 0.000 0.000 0.276 183 c C 2.511 176.442 174.090 -0.265 0.000 1.248 183 c CA 1.347 57.488 56.329 -0.313 0.000 1.742 183 c CB -1.676 40.625 42.510 -0.348 0.000 2.017 183 c HN 0.666 nan 8.230 nan 0.000 0.481 184 Y N 1.044 121.288 120.300 -0.094 0.000 2.497 184 Y HA 0.051 4.601 4.550 0.000 0.000 0.292 184 Y C 2.137 177.976 175.900 -0.103 0.000 1.137 184 Y CA 0.924 58.979 58.100 -0.076 0.000 1.285 184 Y CB -0.663 37.775 38.460 -0.037 0.000 0.991 184 Y HN 0.231 nan 8.280 nan 0.000 0.556 185 S N 1.445 117.127 115.700 -0.031 0.000 4.087 185 S HA 0.231 4.701 4.470 0.000 0.000 0.213 185 S C 0.518 175.005 174.600 -0.188 0.000 1.415 185 S CA -0.313 57.835 58.200 -0.088 0.000 0.893 185 S CB -1.163 61.979 63.200 -0.097 0.000 1.529 185 S HN 0.115 nan 8.310 nan 0.000 0.457 186 I N 0.000 120.509 120.570 -0.102 0.000 0.000 186 I HA 0.000 4.170 4.170 0.000 0.000 0.000 186 I CA 0.000 61.237 61.300 -0.105 0.000 0.000 186 I CB 0.000 37.974 38.000 -0.043 0.000 0.000 186 I HN 0.000 nan 8.210 nan 0.000 0.000