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 1p1z_1_P DATA FIRST_RESID 1 DATA SEQUENCE SIINFEKL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.015 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 I N 1.763 122.329 120.570 -0.008 0.000 3.433 2 I HA 0.402 4.572 4.170 0.000 0.000 0.265 2 I C 0.615 176.669 176.117 -0.105 0.000 1.186 2 I CA -0.373 60.915 61.300 -0.021 0.000 1.008 2 I CB 0.479 38.508 38.000 0.049 0.000 1.552 2 I HN 0.374 nan 8.210 nan 0.000 0.790 3 I N 1.619 122.041 120.570 -0.246 0.000 3.205 3 I HA 0.333 4.503 4.170 0.000 0.000 0.310 3 I C -1.107 174.646 176.117 -0.606 0.000 1.089 3 I CA -0.775 60.274 61.300 -0.418 0.000 1.023 3 I CB 1.768 39.464 38.000 -0.507 0.000 1.269 3 I HN 0.528 nan 8.210 nan 0.000 0.512 4 N N 3.237 121.614 118.700 -0.538 0.000 2.483 4 N HA 0.352 5.092 4.740 0.000 0.000 0.267 4 N C -1.341 174.005 175.510 -0.272 0.000 0.998 4 N CA -0.269 52.590 53.050 -0.318 0.000 0.918 4 N CB 1.126 39.554 38.487 -0.098 0.000 1.215 4 N HN 0.201 nan 8.380 nan 0.000 0.500 5 F N -0.113 119.837 119.950 -0.000 0.000 2.385 5 F HA 0.318 4.845 4.527 -0.000 0.000 0.336 5 F C 1.259 177.059 175.800 -0.000 0.000 1.100 5 F CA -1.268 56.732 58.000 -0.000 0.000 1.116 5 F CB 0.604 39.603 39.000 -0.000 0.000 1.166 5 F HN 0.269 nan 8.300 nan 0.000 0.511 6 E N 2.715 123.024 120.200 0.182 0.000 2.104 6 E HA 0.160 4.510 4.350 0.000 0.000 0.278 6 E C -0.710 175.942 176.600 0.086 0.000 1.127 6 E CA -0.559 55.902 56.400 0.102 0.000 0.897 6 E CB 0.101 29.840 29.700 0.064 0.000 1.043 6 E HN 0.274 nan 8.360 nan 0.000 0.410 7 K N 2.950 123.391 120.400 0.068 0.000 2.572 7 K HA -0.137 4.183 4.320 0.000 0.000 0.273 7 K C -0.047 176.570 176.600 0.029 0.000 0.990 7 K CA 0.630 56.940 56.287 0.038 0.000 1.097 7 K CB -0.164 32.353 32.500 0.027 0.000 0.819 7 K HN 0.513 nan 8.250 nan 0.000 0.482 8 L N 0.000 121.232 121.223 0.015 0.000 2.949 8 L HA 0.000 4.340 4.340 0.000 0.000 0.249 8 L CA 0.000 54.846 54.840 0.010 0.000 0.813 8 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502