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 1cbw_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL S 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 0.014 108.814 108.800 -0.000 0.000 2.184 2 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.264 2 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.264 2 G C -0.187 174.713 174.900 -0.000 0.000 0.975 2 G CA 0.441 45.541 45.100 -0.000 0.000 0.642 2 G HN 1.952 10.242 8.290 -0.000 0.000 0.536 3 V N 3.461 123.375 119.914 -0.000 0.000 2.326 3 V HA 0.513 4.633 4.120 -0.000 0.000 0.281 3 V C -1.003 175.091 176.094 -0.000 0.000 1.015 3 V CA -1.113 61.187 62.300 -0.000 0.000 0.823 3 V CB 1.596 33.419 31.823 -0.000 0.000 1.009 3 V HN 0.376 8.566 8.190 -0.000 0.000 0.436 4 P HA 0.441 4.861 4.420 -0.000 0.000 0.279 4 P C 0.467 177.767 177.300 -0.000 0.000 1.252 4 P CA -0.404 62.696 63.100 -0.000 0.000 0.811 4 P CB 2.053 33.753 31.700 -0.000 0.000 1.035 5 A N 2.118 124.938 122.820 -0.000 0.000 1.854 5 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 5 A C 1.107 178.691 177.584 -0.000 0.000 1.192 5 A CA 0.909 52.946 52.037 -0.000 0.000 0.611 5 A CB -0.890 18.110 19.000 -0.000 0.000 0.832 5 A HN 0.532 8.682 8.150 -0.000 0.000 0.442 6 I N 1.172 121.742 120.570 -0.000 0.000 2.352 6 I HA 0.133 4.303 4.170 -0.000 0.000 0.290 6 I C 0.133 176.250 176.117 -0.000 0.000 1.036 6 I CA -0.143 61.157 61.300 -0.000 0.000 1.336 6 I CB 0.988 38.988 38.000 -0.000 0.000 1.407 6 I HN 0.250 8.460 8.210 -0.000 0.000 0.497 7 Q N 6.837 126.637 119.800 -0.000 0.000 2.337 7 Q HA 0.226 4.566 4.340 -0.000 0.000 0.270 7 Q C -2.001 173.999 176.000 -0.000 0.000 1.002 7 Q CA -1.234 54.569 55.803 -0.000 0.000 0.888 7 Q CB 0.422 29.160 28.738 -0.000 0.000 1.222 7 Q HN 0.377 8.647 8.270 -0.000 0.000 0.400 8 P HA 0.173 4.593 4.420 -0.000 0.000 0.274 8 P C -0.964 176.336 177.300 -0.000 0.000 1.246 8 P CA -0.440 62.660 63.100 -0.000 0.000 0.795 8 P CB 0.724 32.424 31.700 -0.000 0.000 1.006 9 V N -0.777 119.137 119.914 -0.000 0.000 2.962 9 V HA 0.572 4.692 4.120 -0.000 0.000 0.313 9 V C -0.210 175.884 176.094 -0.000 0.000 1.099 9 V CA -1.242 61.058 62.300 -0.000 0.000 0.971 9 V CB 1.457 33.280 31.823 -0.000 0.000 1.028 9 V HN 0.488 8.678 8.190 -0.000 0.000 0.430 10 L N 1.889 123.112 121.223 -0.000 0.000 3.717 10 L HA -0.127 4.213 4.340 -0.000 0.000 0.411 10 L C 0.008 176.878 176.870 -0.000 0.000 1.233 10 L CA 1.683 56.523 54.840 -0.000 0.000 0.917 10 L CB -1.935 40.123 42.059 -0.000 0.000 1.902 10 L HN 1.215 9.445 8.230 -0.000 0.000 0.894 11 S N 0.000 115.700 115.700 -0.000 0.000 0.000 11 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 11 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 11 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 11 S HN 0.000 8.310 8.310 -0.000 0.000 0.000