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 2b9h_1_C DATA FIRST_RESID 9 DATA SEQUENCE RRNLKGLNLN LH 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.300 176.300 -0.001 0.000 0.893 9 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 9 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 10 R N 1.146 121.646 120.500 -0.001 0.000 2.507 10 R HA 0.204 4.545 4.340 0.000 0.000 0.298 10 R C 0.250 176.550 176.300 -0.001 0.000 0.999 10 R CA -0.184 55.916 56.100 -0.001 0.000 1.082 10 R CB 0.230 30.530 30.300 -0.001 0.000 1.246 10 R HN -0.069 nan 8.270 nan 0.000 0.553 11 N N 2.124 120.823 118.700 -0.001 0.000 3.103 11 N HA -0.012 4.728 4.740 0.000 0.000 0.305 11 N C 1.037 176.547 175.510 -0.000 0.000 1.232 11 N CA 0.028 53.077 53.050 -0.001 0.000 1.190 11 N CB 0.010 38.496 38.487 -0.001 0.000 1.461 11 N HN 0.281 nan 8.380 nan 0.000 0.538 12 L N 0.902 122.125 121.223 -0.000 0.000 2.081 12 L HA -0.164 4.176 4.340 0.000 0.000 0.212 12 L C 1.271 178.141 176.870 0.000 0.000 1.080 12 L CA 1.415 56.255 54.840 0.000 0.000 0.754 12 L CB 0.057 42.116 42.059 0.000 0.000 0.893 12 L HN 0.416 nan 8.230 nan 0.000 0.433 13 K N -0.514 119.886 120.400 0.000 0.000 2.444 13 K HA 0.121 4.441 4.320 0.000 0.000 0.193 13 K C 0.906 177.506 176.600 0.001 0.000 1.024 13 K CA 0.529 56.817 56.287 0.001 0.000 1.077 13 K CB 0.122 32.622 32.500 0.001 0.000 0.833 13 K HN 0.458 nan 8.250 nan 0.000 0.517 14 G N 2.374 111.175 108.800 0.001 0.000 2.273 14 G HA2 -0.273 3.687 3.960 0.000 0.000 0.280 14 G HA3 -0.273 3.687 3.960 0.000 0.000 0.280 14 G C -0.003 174.898 174.900 0.001 0.000 1.047 14 G CA -0.138 44.962 45.100 0.001 0.000 0.869 14 G HN 0.204 nan 8.290 nan 0.000 0.502 15 L N 0.680 121.903 121.223 0.001 0.000 2.485 15 L HA 0.312 4.652 4.340 0.000 0.000 0.275 15 L C 0.858 177.728 176.870 0.000 0.000 1.207 15 L CA 0.167 55.008 54.840 0.000 0.000 0.855 15 L CB 0.295 42.354 42.059 -0.000 0.000 1.114 15 L HN 0.661 nan 8.230 nan 0.000 0.485 16 N N 3.454 122.154 118.700 0.001 0.000 2.825 16 N HA 0.600 5.341 4.740 0.000 0.000 0.253 16 N C -1.569 173.941 175.510 0.001 0.000 1.426 16 N CA -0.851 52.199 53.050 0.001 0.000 0.851 16 N CB 2.089 40.577 38.487 0.003 0.000 1.470 16 N HN 0.373 nan 8.380 nan 0.000 0.517 17 L N 0.451 121.673 121.223 -0.001 0.000 2.386 17 L HA 0.414 4.754 4.340 0.000 0.000 0.271 17 L C -0.463 176.408 176.870 0.003 0.000 0.993 17 L CA -0.963 53.876 54.840 -0.002 0.000 0.819 17 L CB 1.854 43.906 42.059 -0.011 0.000 1.294 17 L HN 0.568 nan 8.230 nan 0.000 0.414 18 N N 3.569 122.277 118.700 0.013 0.000 2.420 18 N HA 0.501 5.241 4.740 0.000 0.000 0.249 18 N C -1.399 174.125 175.510 0.024 0.000 1.033 18 N CA -0.027 53.041 53.050 0.030 0.000 0.944 18 N CB 0.579 39.100 38.487 0.057 0.000 1.113 18 N HN 0.492 nan 8.380 nan 0.000 0.502 19 L N 3.851 125.076 121.223 0.004 0.000 2.362 19 L HA 0.491 4.831 4.340 0.000 0.000 0.271 19 L C 0.148 177.009 176.870 -0.015 0.000 1.002 19 L CA -0.948 53.846 54.840 -0.076 0.000 0.818 19 L CB 1.963 43.984 42.059 -0.064 0.000 1.298 19 L HN 0.649 nan 8.230 nan 0.000 0.420 20 H N 0.000 119.070 119.070 -0.000 0.000 2.539 20 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 20 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 20 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 20 H HN 0.000 nan 8.280 nan 0.000 0.496