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 2uz6_1_P DATA FIRST_RESID 1 DATA SEQUENCE GccSRPPcIL NNPDLc 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 c N 1.529 120.129 118.600 -0.000 0.000 2.440 2 c HA 0.092 4.662 4.570 -0.000 0.000 0.278 2 c C 2.666 176.756 174.090 -0.000 0.000 1.295 2 c CA 1.964 58.292 56.329 -0.000 0.000 1.738 2 c CB -1.359 41.151 42.510 -0.000 0.000 1.987 2 c HN 0.556 8.786 8.230 -0.000 0.000 0.492 3 c N 1.895 120.495 118.600 -0.000 0.000 2.573 3 c HA 0.124 4.694 4.570 -0.000 0.000 0.273 3 c C 2.481 176.571 174.090 -0.000 0.000 1.346 3 c CA 0.941 57.270 56.329 -0.000 0.000 1.702 3 c CB -2.123 40.387 42.510 -0.000 0.000 1.751 3 c HN 0.871 9.101 8.230 -0.000 0.000 0.583 4 S N 0.529 116.229 115.700 -0.000 0.000 2.523 4 S HA 0.094 4.564 4.470 -0.000 0.000 0.217 4 S C 0.446 175.046 174.600 -0.000 0.000 0.996 4 S CA -0.485 57.715 58.200 -0.000 0.000 0.921 4 S CB -0.030 63.170 63.200 -0.000 0.000 0.829 4 S HN 0.820 9.130 8.310 -0.000 0.000 0.495 5 R N 0.295 120.795 120.500 -0.000 0.000 2.513 5 R HA 0.565 4.905 4.340 -0.000 0.000 0.301 5 R C -2.926 173.374 176.300 -0.000 0.000 0.968 5 R CA -1.908 54.192 56.100 -0.000 0.000 0.872 5 R CB 0.967 31.267 30.300 -0.000 0.000 1.177 5 R HN -0.131 8.139 8.270 -0.000 0.000 0.444 6 P HA -0.141 4.279 4.420 -0.000 0.000 0.216 6 P C -1.432 175.868 177.300 -0.000 0.000 1.153 6 P CA 1.392 64.492 63.100 -0.000 0.000 0.858 6 P CB -0.597 31.103 31.700 -0.000 0.000 0.789 7 P HA -0.043 4.377 4.420 -0.000 0.000 0.225 7 P C 1.600 178.900 177.300 -0.000 0.000 1.156 7 P CA 0.887 63.987 63.100 -0.000 0.000 0.787 7 P CB -0.488 31.212 31.700 -0.000 0.000 0.802 8 c N -0.481 118.119 118.600 -0.000 0.000 2.486 8 c HA 0.048 4.618 4.570 -0.000 0.000 0.279 8 c C 2.744 176.834 174.090 -0.000 0.000 1.302 8 c CA 0.073 56.402 56.329 -0.000 0.000 1.720 8 c CB -1.571 40.939 42.510 -0.000 0.000 2.030 8 c HN 0.059 8.289 8.230 -0.000 0.000 0.490 9 I N 0.576 121.146 120.570 -0.000 0.000 2.264 9 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 9 I C 2.503 178.620 176.117 -0.000 0.000 1.111 9 I CA 1.450 62.750 61.300 -0.000 0.000 1.382 9 I CB -0.545 37.455 38.000 -0.000 0.000 1.060 9 I HN 0.361 8.571 8.210 -0.000 0.000 0.418 10 L N 0.586 121.809 121.223 -0.000 0.000 2.046 10 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 10 L C 2.279 179.149 176.870 -0.000 0.000 1.077 10 L CA 1.512 56.352 54.840 -0.000 0.000 0.747 10 L CB -0.528 41.531 42.059 -0.000 0.000 0.896 10 L HN 0.389 8.619 8.230 -0.000 0.000 0.432 11 N N 0.078 118.778 118.700 -0.000 0.000 2.354 11 N HA -0.052 4.688 4.740 -0.000 0.000 0.179 11 N C 0.154 175.664 175.510 -0.000 0.000 1.021 11 N CA 0.731 53.781 53.050 -0.000 0.000 0.887 11 N CB 0.089 38.576 38.487 -0.000 0.000 0.974 11 N HN 0.368 8.748 8.380 -0.000 0.000 0.437 12 N N 0.665 119.365 118.700 -0.000 0.000 2.765 12 N HA 0.172 4.912 4.740 -0.000 0.000 0.277 12 N C -2.040 173.470 175.510 -0.000 0.000 1.750 12 N CA -0.948 52.102 53.050 -0.000 0.000 0.827 12 N CB 1.941 40.428 38.487 -0.000 0.000 1.200 12 N HN 0.117 8.497 8.380 -0.000 0.000 0.494 13 P HA -0.132 4.288 4.420 -0.000 0.000 0.214 13 P C 0.878 178.178 177.300 -0.000 0.000 1.162 13 P CA 1.483 64.583 63.100 -0.000 0.000 0.879 13 P CB 0.325 32.025 31.700 -0.000 0.000 0.786 14 D N 0.758 121.158 120.400 -0.000 0.000 2.117 14 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 14 D C 1.948 178.248 176.300 -0.000 0.000 0.982 14 D CA 0.873 54.873 54.000 -0.000 0.000 0.828 14 D CB -1.516 39.284 40.800 -0.000 0.000 0.967 14 D HN 0.211 8.581 8.370 -0.000 0.000 0.464 15 L N -0.127 121.096 121.223 -0.000 0.000 2.749 15 L HA 0.051 4.391 4.340 -0.000 0.000 0.245 15 L C 0.765 177.635 176.870 -0.000 0.000 1.156 15 L CA -0.293 54.547 54.840 -0.000 0.000 0.890 15 L CB -0.379 41.680 42.059 -0.000 0.000 1.036 15 L HN 0.116 8.346 8.230 -0.000 0.000 0.441 16 c N 0.000 118.600 118.600 -0.000 0.000 2.653 16 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 16 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 16 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 16 c HN 0.000 8.230 8.230 -0.000 0.000 0.568