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 2pl9_1_D DATA FIRST_RESID 196 DATA SEQUENCE AGVVASQDQV DDLLDSLGF 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 196 A HA 0.000 nan 4.320 nan 0.000 0.244 196 A C 0.000 177.585 177.584 0.002 0.000 1.274 196 A CA 0.000 52.038 52.037 0.002 0.000 0.836 196 A CB 0.000 19.002 19.000 0.003 0.000 0.831 197 G N -0.160 108.641 108.800 0.001 0.000 2.572 197 G HA2 0.349 4.310 3.960 0.000 0.000 0.216 197 G HA3 0.349 4.310 3.960 0.000 0.000 0.216 197 G C 0.485 175.385 174.900 -0.000 0.000 1.133 197 G CA 1.312 46.413 45.100 0.001 0.000 0.791 197 G HN 0.505 nan 8.290 nan 0.000 0.538 198 V N 0.755 120.669 119.914 -0.001 0.000 2.547 198 V HA 0.400 4.520 4.120 0.000 0.000 0.299 198 V C 0.032 176.126 176.094 -0.001 0.000 1.040 198 V CA -0.871 61.428 62.300 -0.002 0.000 0.913 198 V CB 2.052 33.873 31.823 -0.002 0.000 0.992 198 V HN -0.052 nan 8.190 nan 0.000 0.449 199 V N 3.193 123.106 119.914 -0.002 0.000 2.607 199 V HA 0.535 4.655 4.120 0.000 0.000 0.289 199 V C 0.869 176.962 176.094 -0.001 0.000 1.053 199 V CA 0.330 62.630 62.300 -0.001 0.000 0.996 199 V CB 1.345 33.167 31.823 -0.001 0.000 0.995 199 V HN 1.043 nan 8.190 nan 0.000 0.476 200 A N 3.024 125.844 122.820 -0.000 0.000 2.508 200 A HA 0.592 4.912 4.320 0.000 0.000 0.257 200 A C 0.594 178.178 177.584 -0.000 0.000 1.226 200 A CA 0.505 52.541 52.037 -0.001 0.000 0.947 200 A CB 0.177 19.177 19.000 -0.000 0.000 1.079 200 A HN 1.007 nan 8.150 nan 0.000 0.531 201 S N -2.059 113.641 115.700 0.000 0.000 2.570 201 S HA 0.419 4.889 4.470 0.000 0.000 0.270 201 S C 0.310 174.911 174.600 0.001 0.000 1.149 201 S CA -0.219 57.982 58.200 0.001 0.000 0.837 201 S CB 1.340 64.541 63.200 0.002 0.000 1.124 201 S HN -0.017 nan 8.310 nan 0.000 0.465 202 Q N 1.050 120.850 119.800 0.001 0.000 2.050 202 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 202 Q C 1.093 177.096 176.000 0.005 0.000 0.980 202 Q CA 2.619 58.423 55.803 0.002 0.000 0.840 202 Q CB -0.713 28.026 28.738 0.002 0.000 0.898 202 Q HN 0.835 nan 8.270 nan 0.000 0.424 203 D N -0.265 120.139 120.400 0.006 0.000 2.104 203 D HA -0.183 4.457 4.640 0.000 0.000 0.194 203 D C 1.879 178.185 176.300 0.010 0.000 0.994 203 D CA 1.322 55.327 54.000 0.008 0.000 0.830 203 D CB -0.150 40.654 40.800 0.007 0.000 0.959 203 D HN 0.411 nan 8.370 nan 0.000 0.452 204 Q N -0.103 119.702 119.800 0.008 0.000 2.096 204 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 204 Q C 2.318 178.325 176.000 0.011 0.000 0.982 204 Q CA 1.089 56.897 55.803 0.009 0.000 0.850 204 Q CB -0.043 28.699 28.738 0.006 0.000 0.901 204 Q HN 0.200 nan 8.270 nan 0.000 0.422 205 V N 1.361 121.280 119.914 0.008 0.000 2.295 205 V HA -0.256 3.864 4.120 0.000 0.000 0.246 205 V C 1.536 177.639 176.094 0.016 0.000 1.049 205 V CA 2.004 64.308 62.300 0.006 0.000 1.024 205 V CB -0.560 31.262 31.823 -0.002 0.000 0.648 205 V HN 0.320 nan 8.190 nan 0.000 0.447 206 D N -0.008 120.402 120.400 0.017 0.000 2.104 206 D HA -0.198 4.442 4.640 0.000 0.000 0.194 206 D C 1.938 178.258 176.300 0.034 0.000 0.994 206 D CA 1.818 55.833 54.000 0.026 0.000 0.830 206 D CB -0.402 40.410 40.800 0.020 0.000 0.959 206 D HN 0.550 nan 8.370 nan 0.000 0.452 207 D N -0.227 120.189 120.400 0.027 0.000 2.117 207 D HA -0.101 4.539 4.640 0.000 0.000 0.197 207 D C 2.173 178.497 176.300 0.039 0.000 0.987 207 D CA 0.455 54.472 54.000 0.028 0.000 0.829 207 D CB -0.043 40.769 40.800 0.020 0.000 0.961 207 D HN 0.039 nan 8.370 nan 0.000 0.460 208 L N 0.222 121.469 121.223 0.039 0.000 1.955 208 L HA -0.198 4.142 4.340 0.000 0.000 0.213 208 L C 2.385 179.310 176.870 0.093 0.000 1.072 208 L CA 1.341 56.212 54.840 0.052 0.000 0.755 208 L CB -0.478 41.602 42.059 0.034 0.000 0.888 208 L HN 0.252 nan 8.230 nan 0.000 0.432 209 L N -0.376 120.906 121.223 0.098 0.000 2.081 209 L HA -0.293 4.047 4.340 0.000 0.000 0.212 209 L C 2.352 179.351 176.870 0.216 0.000 1.080 209 L CA 1.563 56.515 54.840 0.186 0.000 0.754 209 L CB -0.748 41.381 42.059 0.117 0.000 0.893 209 L HN 0.425 nan 8.230 nan 0.000 0.433 210 D N -0.066 120.403 120.400 0.114 0.000 2.097 210 D HA -0.178 4.462 4.640 0.000 0.000 0.195 210 D C 2.323 178.650 176.300 0.046 0.000 0.989 210 D CA 1.643 55.684 54.000 0.070 0.000 0.827 210 D CB 0.049 40.874 40.800 0.043 0.000 0.966 210 D HN 0.292 nan 8.370 nan 0.000 0.456 211 S N -0.759 114.972 115.700 0.052 0.000 2.500 211 S HA -0.099 4.371 4.470 0.000 0.000 0.239 211 S C 1.774 176.389 174.600 0.025 0.000 0.989 211 S CA 0.607 58.826 58.200 0.032 0.000 0.951 211 S CB -0.312 62.910 63.200 0.036 0.000 0.759 211 S HN 0.358 nan 8.310 nan 0.000 0.523 212 L N 0.281 121.535 121.223 0.053 0.000 2.906 212 L HA 0.438 4.779 4.340 0.000 0.000 0.255 212 L C 1.433 178.126 176.870 -0.296 0.000 1.166 212 L CA 0.189 55.035 54.840 0.010 0.000 0.977 212 L CB 0.300 42.508 42.059 0.248 0.000 1.313 212 L HN 0.495 nan 8.230 nan 0.000 0.549 213 G N -0.094 108.552 108.800 -0.256 0.000 2.132 213 G HA2 -0.277 3.683 3.960 0.000 0.000 0.228 213 G HA3 -0.277 3.683 3.960 0.000 0.000 0.228 213 G C -0.033 174.544 174.900 -0.539 0.000 1.000 213 G CA -0.204 44.666 45.100 -0.383 0.000 0.693 213 G HN 0.195 nan 8.290 nan 0.000 0.515 214 F N 0.000 119.950 119.950 -0.000 0.000 2.286 214 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 214 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 214 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 214 F HN 0.000 nan 8.300 nan 0.000 0.574