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 2zd7_1_C DATA FIRST_RESID 247 DATA SEQUENCE EVDLPLSDEE PSS 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 247 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 247 E C 0.000 176.600 176.600 -0.000 0.000 1.382 247 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 247 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 248 V N 2.611 122.525 119.914 -0.000 0.000 2.415 248 V HA 0.071 4.191 4.120 -0.000 0.000 0.267 248 V C -0.212 175.882 176.094 -0.000 0.000 1.042 248 V CA -0.041 62.259 62.300 -0.000 0.000 1.000 248 V CB 0.309 32.132 31.823 -0.000 0.000 1.015 248 V HN 0.557 8.747 8.190 -0.000 0.000 0.478 249 D N 5.797 126.197 120.400 -0.000 0.000 2.441 249 D HA 0.276 4.916 4.640 -0.000 0.000 0.221 249 D C 0.236 176.536 176.300 -0.000 0.000 1.156 249 D CA -0.098 53.902 54.000 -0.000 0.000 0.896 249 D CB 1.245 42.045 40.800 -0.000 0.000 1.028 249 D HN 0.407 8.777 8.370 -0.000 0.000 0.509 250 L N 3.474 124.697 121.223 -0.000 0.000 2.540 250 L HA 0.069 4.409 4.340 -0.000 0.000 0.276 250 L C -1.710 175.160 176.870 -0.000 0.000 1.212 250 L CA -1.200 53.640 54.840 -0.000 0.000 0.893 250 L CB -0.323 41.736 42.059 -0.000 0.000 1.138 250 L HN 0.026 8.256 8.230 -0.000 0.000 0.491 251 P HA 0.088 4.508 4.420 -0.000 0.000 0.268 251 P C 0.207 177.507 177.300 -0.000 0.000 1.205 251 P CA -0.023 63.078 63.100 -0.000 0.000 0.771 251 P CB 0.640 32.340 31.700 -0.000 0.000 0.858 252 L N 0.815 122.038 121.223 -0.000 0.000 2.858 252 L HA 0.232 4.572 4.340 -0.000 0.000 0.251 252 L C 0.783 177.653 176.870 -0.000 0.000 1.149 252 L CA 0.089 54.929 54.840 -0.000 0.000 0.955 252 L CB 0.115 42.174 42.059 -0.000 0.000 1.289 252 L HN 0.588 8.818 8.230 -0.000 0.000 0.542 253 S N -2.962 112.738 115.700 -0.000 0.000 2.647 253 S HA 0.153 4.623 4.470 -0.000 0.000 0.276 253 S C -1.805 172.795 174.600 -0.000 0.000 1.184 253 S CA -0.993 57.207 58.200 -0.000 0.000 1.025 253 S CB 0.929 64.129 63.200 -0.000 0.000 1.238 253 S HN -0.061 8.249 8.310 -0.000 0.000 0.472 254 D N 2.065 122.465 120.400 -0.000 0.000 2.277 254 D HA 0.349 4.989 4.640 -0.000 0.000 0.249 254 D C -0.469 175.831 176.300 -0.000 0.000 1.134 254 D CA 0.102 54.102 54.000 -0.000 0.000 0.863 254 D CB 1.002 41.802 40.800 -0.000 0.000 1.143 254 D HN 0.457 8.827 8.370 -0.000 0.000 0.458 255 E N 1.645 121.845 120.200 -0.000 0.000 2.259 255 E HA 0.184 4.534 4.350 -0.000 0.000 0.281 255 E C -0.215 176.385 176.600 -0.000 0.000 1.027 255 E CA -0.198 56.202 56.400 -0.000 0.000 0.838 255 E CB 1.245 30.945 29.700 -0.000 0.000 1.066 255 E HN 0.331 8.691 8.360 -0.000 0.000 0.401 256 E N 3.381 123.581 120.200 -0.000 0.000 3.406 256 E HA 0.121 4.471 4.350 -0.000 0.000 0.210 256 E C -1.891 174.709 176.600 -0.000 0.000 1.167 256 E CA -1.304 55.096 56.400 -0.000 0.000 1.132 256 E CB 0.746 30.446 29.700 -0.000 0.000 1.309 256 E HN 0.406 8.766 8.360 -0.000 0.000 0.424 257 P HA -0.186 4.234 4.420 -0.000 0.000 0.215 257 P C 0.333 177.633 177.300 -0.000 0.000 1.157 257 P CA 1.148 64.248 63.100 -0.000 0.000 0.874 257 P CB 0.196 31.896 31.700 -0.000 0.000 0.790 258 S N -1.121 114.579 115.700 -0.000 0.000 2.578 258 S HA 0.632 5.102 4.470 -0.000 0.000 0.283 258 S C -0.007 174.593 174.600 -0.000 0.000 1.195 258 S CA -0.415 57.785 58.200 -0.000 0.000 1.050 258 S CB 1.597 64.797 63.200 -0.000 0.000 1.012 258 S HN 0.231 8.541 8.310 -0.000 0.000 0.511 259 S N 0.000 115.700 115.700 -0.000 0.000 0.000 259 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 259 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 259 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 259 S HN 0.000 8.310 8.310 -0.000 0.000 0.000