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 2d11_1_H DATA FIRST_RESID 321 DATA SEQUENCE RAPQMDWNRK REIFSNF 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 321 R HA 0.000 nan 4.340 nan 0.000 0.208 321 R C 0.000 176.301 176.300 0.002 0.000 0.893 321 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 321 R CB 0.000 30.300 30.300 0.000 0.000 0.687 322 A N 1.801 124.621 122.820 -0.001 0.000 2.351 322 A HA 0.511 4.831 4.320 0.000 0.000 0.257 322 A C -1.911 175.675 177.584 0.004 0.000 1.087 322 A CA -0.850 51.188 52.037 0.002 0.000 0.798 322 A CB -0.413 18.582 19.000 -0.008 0.000 1.033 322 A HN 0.401 nan 8.150 nan 0.000 0.488 323 P HA 0.151 nan 4.420 nan 0.000 0.282 323 P C -0.613 176.690 177.300 0.005 0.000 1.274 323 P CA -0.303 62.802 63.100 0.010 0.000 0.770 323 P CB 0.679 32.388 31.700 0.014 0.000 0.867 324 Q N 3.458 123.263 119.800 0.009 0.000 2.364 324 Q HA 0.355 4.695 4.340 0.000 0.000 0.267 324 Q C -0.223 175.787 176.000 0.016 0.000 0.999 324 Q CA 0.343 56.154 55.803 0.013 0.000 0.886 324 Q CB 0.401 29.152 28.738 0.023 0.000 1.243 324 Q HN 0.576 nan 8.270 nan 0.000 0.415 325 M N 0.997 120.610 119.600 0.021 0.000 2.732 325 M HA 0.350 4.830 4.480 0.000 0.000 0.272 325 M C -1.163 175.176 176.300 0.066 0.000 1.203 325 M CA -1.185 54.132 55.300 0.028 0.000 0.841 325 M CB 1.360 33.963 32.600 0.004 0.000 1.685 325 M HN 0.534 nan 8.290 nan 0.000 0.492 326 D N 0.668 121.122 120.400 0.089 0.000 2.360 326 D HA 0.048 4.688 4.640 0.000 0.000 0.242 326 D C -0.104 176.315 176.300 0.199 0.000 1.184 326 D CA 0.004 54.105 54.000 0.169 0.000 0.930 326 D CB 0.919 41.794 40.800 0.124 0.000 1.161 326 D HN 0.806 nan 8.370 nan 0.000 0.447 327 W N 1.036 122.334 121.300 -0.005 0.000 2.392 327 W HA -0.041 4.619 4.660 -0.000 0.000 0.279 327 W C 2.141 178.659 176.519 -0.002 0.000 1.225 327 W CA 0.618 57.959 57.345 -0.006 0.000 1.233 327 W CB -0.867 28.587 29.460 -0.009 0.000 1.122 327 W HN 0.557 nan 8.180 nan 0.000 0.561 328 N N -0.357 118.464 118.700 0.202 0.000 2.188 328 N HA -0.166 4.574 4.740 0.000 0.000 0.184 328 N C 1.787 177.333 175.510 0.060 0.000 1.018 328 N CA 1.336 54.453 53.050 0.113 0.000 0.858 328 N CB -0.206 38.331 38.487 0.084 0.000 0.989 328 N HN -0.094 nan 8.380 nan 0.000 0.426 329 R N 1.516 122.043 120.500 0.045 0.000 2.092 329 R HA 0.057 4.397 4.340 0.000 0.000 0.231 329 R C 1.591 177.878 176.300 -0.021 0.000 1.119 329 R CA 1.340 57.444 56.100 0.007 0.000 0.970 329 R CB 0.060 30.364 30.300 0.006 0.000 0.864 329 R HN 0.102 nan 8.270 nan 0.000 0.440 330 K N -0.222 120.155 120.400 -0.039 0.000 2.032 330 K HA -0.132 4.188 4.320 0.000 0.000 0.209 330 K C 2.219 178.789 176.600 -0.049 0.000 1.048 330 K CA 1.772 57.997 56.287 -0.104 0.000 0.927 330 K CB -0.139 32.196 32.500 -0.276 0.000 0.712 330 K HN 0.153 nan 8.250 nan 0.000 0.441 331 R N 0.740 121.238 120.500 -0.003 0.000 2.075 331 R HA -0.136 4.204 4.340 0.000 0.000 0.232 331 R C 2.348 178.693 176.300 0.076 0.000 1.126 331 R CA 1.215 57.359 56.100 0.073 0.000 0.963 331 R CB -0.192 30.162 30.300 0.091 0.000 0.858 331 R HN 0.372 nan 8.270 nan 0.000 0.435 332 E N 1.003 121.214 120.200 0.019 0.000 2.051 332 E HA -0.167 4.183 4.350 0.000 0.000 0.192 332 E C 2.055 178.600 176.600 -0.091 0.000 0.991 332 E CA 0.983 57.370 56.400 -0.022 0.000 0.799 332 E CB 0.011 29.698 29.700 -0.022 0.000 0.748 332 E HN 0.258 nan 8.360 nan 0.000 0.449 333 I N 0.476 120.969 120.570 -0.129 0.000 2.179 333 I HA -0.265 3.905 4.170 0.000 0.000 0.242 333 I C 2.382 178.190 176.117 -0.514 0.000 1.088 333 I CA 0.974 62.087 61.300 -0.312 0.000 1.357 333 I CB -0.394 37.441 38.000 -0.276 0.000 1.051 333 I HN 0.178 nan 8.210 nan 0.000 0.409 334 F N 1.778 121.494 119.950 -0.390 0.000 2.120 334 F HA -0.264 4.263 4.527 0.000 0.000 0.300 334 F C 2.660 178.386 175.800 -0.123 0.000 1.095 334 F CA 1.759 59.634 58.000 -0.207 0.000 1.249 334 F CB -0.448 38.541 39.000 -0.017 0.000 0.995 334 F HN -0.059 nan 8.300 nan 0.000 0.480 335 S N -0.010 115.585 115.700 -0.174 0.000 2.419 335 S HA -0.190 4.280 4.470 0.000 0.000 0.233 335 S C 1.518 175.989 174.600 -0.215 0.000 1.016 335 S CA 1.502 59.580 58.200 -0.204 0.000 0.974 335 S CB -0.630 62.523 63.200 -0.078 0.000 0.786 335 S HN 0.581 nan 8.310 nan 0.000 0.492 336 N N -0.326 118.222 118.700 -0.254 0.000 2.422 336 N HA 0.187 4.927 4.740 0.000 0.000 0.181 336 N C 0.211 175.636 175.510 -0.143 0.000 1.080 336 N CA -0.122 52.809 53.050 -0.199 0.000 0.893 336 N CB 0.038 38.405 38.487 -0.201 0.000 0.973 336 N HN 0.279 nan 8.380 nan 0.000 0.456 337 F N 0.000 119.876 119.950 -0.124 0.000 0.000 337 F HA 0.000 4.527 4.527 0.000 0.000 0.000 337 F CA 0.000 57.938 58.000 -0.104 0.000 0.000 337 F CB 0.000 38.927 39.000 -0.122 0.000 0.000 337 F HN 0.000 nan 8.300 nan 0.000 0.000