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 3r1r_1_F DATA FIRST_RESID 363 DATA SEQUENCE SEVDTDDLSN FQL 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 363 S HA 0.000 nan 4.470 nan 0.000 0.327 363 S C 0.000 174.594 174.600 -0.010 0.000 1.055 363 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 363 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 364 E N 2.289 122.484 120.200 -0.009 0.000 2.324 364 E HA 0.395 4.744 4.350 -0.001 0.000 0.271 364 E C -0.939 175.655 176.600 -0.010 0.000 1.028 364 E CA 0.294 56.689 56.400 -0.008 0.000 0.890 364 E CB 0.670 30.366 29.700 -0.006 0.000 1.004 364 E HN 0.093 nan 8.360 nan 0.000 0.431 365 V N 5.105 125.013 119.914 -0.010 0.000 2.483 365 V HA 0.214 4.333 4.120 -0.001 0.000 0.297 365 V C -0.533 175.554 176.094 -0.010 0.000 1.027 365 V CA -0.968 61.324 62.300 -0.013 0.000 0.855 365 V CB 1.901 33.714 31.823 -0.017 0.000 0.995 365 V HN 0.631 nan 8.190 nan 0.000 0.424 366 D N 3.120 123.514 120.400 -0.010 0.000 2.274 366 D HA 0.254 4.893 4.640 -0.001 0.000 0.239 366 D C 1.179 177.476 176.300 -0.005 0.000 1.104 366 D CA -0.103 53.894 54.000 -0.005 0.000 0.840 366 D CB 2.147 42.947 40.800 -0.001 0.000 1.100 366 D HN 0.657 nan 8.370 nan 0.000 0.477 367 T N 0.900 115.453 114.554 -0.001 0.000 2.978 367 T HA -0.081 4.268 4.350 -0.001 0.000 0.262 367 T C 1.145 175.851 174.700 0.010 0.000 1.063 367 T CA 0.391 62.492 62.100 0.001 0.000 1.140 367 T CB 0.225 69.094 68.868 0.002 0.000 0.886 367 T HN 0.287 nan 8.240 nan 0.000 0.470 368 D N 1.774 122.181 120.400 0.011 0.000 2.097 368 D HA -0.096 4.543 4.640 -0.001 0.000 0.195 368 D C 1.899 178.214 176.300 0.025 0.000 0.989 368 D CA 1.276 55.286 54.000 0.017 0.000 0.827 368 D CB -0.588 40.220 40.800 0.013 0.000 0.966 368 D HN 0.339 nan 8.370 nan 0.000 0.456 369 D N 0.108 120.521 120.400 0.021 0.000 2.116 369 D HA -0.121 4.518 4.640 -0.001 0.000 0.193 369 D C 2.186 178.513 176.300 0.045 0.000 0.998 369 D CA 0.854 54.871 54.000 0.029 0.000 0.836 369 D CB -0.081 40.729 40.800 0.017 0.000 0.951 369 D HN 0.128 nan 8.370 nan 0.000 0.449 370 L N 0.131 121.371 121.223 0.028 0.000 2.156 370 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 370 L C 2.582 179.502 176.870 0.084 0.000 1.095 370 L CA 0.936 55.796 54.840 0.033 0.000 0.770 370 L CB -0.783 41.260 42.059 -0.026 0.000 0.914 370 L HN 0.106 nan 8.230 nan 0.000 0.439 371 S N 0.870 116.607 115.700 0.062 0.000 2.392 371 S HA -0.259 4.211 4.470 -0.001 0.000 0.232 371 S C 1.505 176.156 174.600 0.085 0.000 1.041 371 S CA 1.878 60.116 58.200 0.064 0.000 1.026 371 S CB -0.851 62.373 63.200 0.040 0.000 0.845 371 S HN 0.612 nan 8.310 nan 0.000 0.465 372 N N 0.269 119.024 118.700 0.091 0.000 2.412 372 N HA 0.112 4.852 4.740 -0.001 0.000 0.184 372 N C 0.194 175.757 175.510 0.089 0.000 1.101 372 N CA -0.027 53.066 53.050 0.071 0.000 0.881 372 N CB -0.162 38.355 38.487 0.049 0.000 0.969 372 N HN 0.462 nan 8.380 nan 0.000 0.459 373 F N 2.681 122.631 119.950 -0.000 0.000 2.553 373 F HA -0.014 4.513 4.527 -0.000 0.000 0.356 373 F C 0.430 176.230 175.800 -0.000 0.000 1.142 373 F CA 0.160 58.160 58.000 -0.000 0.000 1.322 373 F CB 0.606 39.606 39.000 -0.000 0.000 1.126 373 F HN -0.104 nan 8.300 nan 0.000 0.599 374 Q N 6.566 125.978 119.800 -0.647 0.000 2.394 374 Q HA 0.333 4.673 4.340 -0.001 0.000 0.259 374 Q C -0.437 175.383 176.000 -0.301 0.000 1.021 374 Q CA -0.589 55.011 55.803 -0.338 0.000 0.805 374 Q CB 1.604 30.171 28.738 -0.284 0.000 1.226 374 Q HN 0.647 nan 8.270 nan 0.000 0.476 375 L N 0.000 121.240 121.223 0.028 0.000 0.000 375 L HA 0.000 4.340 4.340 -0.001 0.000 0.000 375 L CA 0.000 54.926 54.840 0.144 0.000 0.000 375 L CB 0.000 42.147 42.059 0.147 0.000 0.000 375 L HN 0.000 nan 8.230 nan 0.000 0.000