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 2pld_1_B DATA FIRST_RESID 1 DATA SEQUENCE DNDXIIPLPD PK 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 N N -0.777 117.923 118.700 -0.000 0.000 2.673 2 N HA 0.322 5.062 4.740 -0.000 0.000 0.265 2 N C -1.665 173.845 175.510 -0.000 0.000 1.709 2 N CA -0.503 52.547 53.050 -0.000 0.000 0.792 2 N CB 1.089 39.576 38.487 -0.000 0.000 1.286 2 N HN -0.087 8.293 8.380 -0.000 0.000 0.506 6 I N 6.709 127.279 120.570 -0.000 0.000 2.598 6 I HA 0.039 4.209 4.170 -0.000 0.000 0.284 6 I C -1.414 174.703 176.117 -0.000 0.000 1.140 6 I CA -1.340 59.960 61.300 -0.000 0.000 1.420 6 I CB 0.532 38.532 38.000 -0.000 0.000 1.387 6 I HN 0.099 8.309 8.210 -0.000 0.000 0.553 7 P HA 0.129 4.549 4.420 -0.000 0.000 0.268 7 P C -1.615 175.685 177.300 -0.000 0.000 1.485 7 P CA -0.040 63.060 63.100 -0.000 0.000 1.102 7 P CB -0.492 31.208 31.700 -0.000 0.000 1.501 8 L N 6.359 127.582 121.223 -0.000 0.000 2.356 8 L HA 0.494 4.834 4.340 -0.000 0.000 0.277 8 L C -1.901 174.969 176.870 -0.000 0.000 0.996 8 L CA -2.933 51.907 54.840 -0.000 0.000 0.822 8 L CB 3.407 45.466 42.059 -0.000 0.000 1.256 8 L HN -0.495 7.735 8.230 -0.000 0.000 0.413 9 P HA 0.130 4.550 4.420 -0.000 0.000 0.247 9 P C -0.874 176.426 177.300 -0.000 0.000 1.756 9 P CA -0.825 62.275 63.100 -0.000 0.000 1.117 9 P CB -0.838 30.862 31.700 -0.000 0.000 1.869 10 D N 1.320 121.720 120.400 -0.000 0.000 10.781 10 D HA -0.161 4.479 4.640 -0.000 0.000 0.338 10 D C -1.915 174.385 176.300 -0.000 0.000 3.118 10 D CA 0.543 54.543 54.000 -0.000 0.000 2.702 10 D CB 0.923 41.723 40.800 -0.000 0.000 1.194 10 D HN -0.400 7.945 8.370 -0.000 0.026 0.935 11 P HA 0.193 4.613 4.420 -0.000 0.000 0.238 11 P C -1.516 175.784 177.300 -0.000 0.000 1.794 11 P CA -0.095 63.005 63.100 -0.000 0.000 1.088 11 P CB -0.428 31.272 31.700 -0.000 0.000 1.923 12 K N 0.000 120.400 120.400 -0.000 0.000 2.780 12 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 12 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 12 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 12 K HN 0.000 8.220 8.250 -0.000 0.030 0.543