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 2fys_1_C DATA FIRST_RESID 64 DATA SEQUENCE RRLQKGNLPV R 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 64 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 64 R C 0.000 176.300 176.300 -0.000 0.000 0.893 64 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 64 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 65 R N 1.432 121.932 120.500 -0.000 0.000 1.002 65 R HA -0.137 4.203 4.340 -0.000 0.000 0.430 65 R C -0.762 175.538 176.300 -0.000 0.000 1.355 65 R CA 0.350 56.450 56.100 -0.000 0.000 1.047 65 R CB -0.574 29.726 30.300 -0.000 0.000 3.187 65 R HN 0.757 9.027 8.270 -0.000 0.000 0.514 66 L N 3.128 124.351 121.223 -0.000 0.000 3.509 66 L HA -0.274 4.066 4.340 -0.000 0.000 0.608 66 L C -0.078 176.792 176.870 -0.000 0.000 1.032 66 L CA 0.876 55.716 54.840 -0.000 0.000 1.125 66 L CB -0.161 41.898 42.059 -0.000 0.000 1.218 66 L HN 0.521 8.751 8.230 -0.000 0.000 0.727 67 Q N 5.038 124.838 119.800 -0.000 0.000 2.626 67 Q HA 0.456 4.796 4.340 -0.000 0.000 0.239 67 Q C -0.047 175.953 176.000 -0.000 0.000 1.101 67 Q CA -0.300 55.503 55.803 -0.000 0.000 0.918 67 Q CB 1.312 30.050 28.738 -0.000 0.000 1.151 67 Q HN 0.455 8.725 8.270 -0.000 0.000 0.531 68 K N -0.336 120.064 120.400 -0.000 0.000 3.538 68 K HA -0.074 4.246 4.320 -0.000 0.000 0.805 68 K C -0.070 176.530 176.600 -0.000 0.000 2.554 68 K CA 0.360 56.647 56.287 -0.000 0.000 1.613 68 K CB -0.859 31.641 32.500 -0.000 0.000 2.711 68 K HN 0.878 9.128 8.250 -0.000 0.000 0.184 69 G N 1.148 109.948 108.800 -0.000 0.000 3.445 69 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.680 69 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.680 69 G C -1.012 173.888 174.900 -0.000 0.000 0.972 69 G CA -0.100 45.000 45.100 -0.000 0.000 0.798 69 G HN 0.640 8.930 8.290 -0.000 0.000 0.461 70 N N 0.763 119.463 118.700 -0.000 0.000 2.361 70 N HA 0.633 5.373 4.740 -0.000 0.000 0.302 70 N C -0.725 174.785 175.510 -0.000 0.000 1.074 70 N CA -0.836 52.214 53.050 -0.000 0.000 0.850 70 N CB 1.777 40.264 38.487 -0.000 0.000 1.228 70 N HN 0.680 9.060 8.380 -0.000 0.000 0.491 71 L N 5.533 126.756 121.223 -0.000 0.000 2.276 71 L HA 0.530 4.870 4.340 -0.000 0.000 0.286 71 L C -1.961 174.909 176.870 -0.000 0.000 1.024 71 L CA -1.727 53.113 54.840 -0.000 0.000 0.826 71 L CB 0.974 43.033 42.059 -0.000 0.000 1.211 71 L HN 0.433 8.663 8.230 -0.000 0.000 0.422 72 P HA 0.033 4.453 4.420 -0.000 0.000 0.238 72 P C 0.099 177.399 177.300 -0.000 0.000 1.714 72 P CA -0.220 62.880 63.100 -0.000 0.000 0.908 72 P CB -0.512 31.188 31.700 -0.000 0.000 1.893 73 V N -0.882 119.032 119.914 -0.000 0.000 3.015 73 V HA -0.178 3.942 4.120 -0.000 0.000 0.261 73 V C 0.765 176.859 176.094 -0.000 0.000 1.665 73 V CA 0.137 62.437 62.300 -0.000 0.000 1.575 73 V CB -0.469 31.354 31.823 -0.000 0.000 0.888 73 V HN 0.340 8.530 8.190 -0.000 0.000 0.519 74 R N 0.000 120.500 120.500 -0.000 0.000 0.000 74 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 74 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 74 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 74 R HN 0.000 8.270 8.270 -0.000 0.000 0.000