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_K 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 -0.233 118.367 118.600 -0.000 0.000 2.393 2 c HA -0.138 4.433 4.570 -0.000 0.000 0.276 2 c C 2.882 176.972 174.090 -0.000 0.000 1.215 2 c CA 2.100 58.429 56.329 -0.000 0.000 1.743 2 c CB -1.265 41.245 42.510 -0.000 0.000 2.044 2 c HN 0.729 8.959 8.230 -0.000 0.000 0.464 3 c N 1.802 120.402 118.600 -0.000 0.000 2.485 3 c HA 0.049 4.619 4.570 -0.000 0.000 0.283 3 c C 2.543 176.633 174.090 -0.000 0.000 1.478 3 c CA 1.163 57.492 56.329 -0.000 0.000 1.741 3 c CB -2.134 40.376 42.510 -0.000 0.000 1.675 3 c HN 0.886 9.116 8.230 -0.000 0.000 0.573 4 S N 0.625 116.325 115.700 -0.000 0.000 2.557 4 S HA 0.125 4.595 4.470 -0.000 0.000 0.223 4 S C 0.320 174.920 174.600 -0.000 0.000 0.969 4 S CA -0.551 57.649 58.200 -0.000 0.000 0.927 4 S CB -0.145 63.055 63.200 -0.000 0.000 0.806 4 S HN 0.847 9.157 8.310 -0.000 0.000 0.489 5 R N -0.619 119.881 120.500 -0.000 0.000 2.564 5 R HA 0.544 4.884 4.340 -0.000 0.000 0.284 5 R C -3.041 173.259 176.300 -0.000 0.000 1.031 5 R CA -1.800 54.300 56.100 -0.000 0.000 0.904 5 R CB 0.662 30.962 30.300 -0.000 0.000 1.199 5 R HN -0.154 8.116 8.270 -0.000 0.000 0.443 6 P HA -0.167 4.253 4.420 -0.000 0.000 0.215 6 P C -1.416 175.884 177.300 -0.000 0.000 1.163 6 P CA 1.598 64.698 63.100 -0.000 0.000 0.894 6 P CB -0.647 31.053 31.700 -0.000 0.000 0.791 7 P HA -0.070 4.350 4.420 -0.000 0.000 0.221 7 P C 1.648 178.948 177.300 -0.000 0.000 1.150 7 P CA 1.035 64.135 63.100 -0.000 0.000 0.800 7 P CB -0.538 31.162 31.700 -0.000 0.000 0.787 8 c N -0.705 117.895 118.600 -0.000 0.000 2.467 8 c HA 0.064 4.634 4.570 -0.000 0.000 0.279 8 c C 2.736 176.826 174.090 -0.000 0.000 1.347 8 c CA 0.029 56.358 56.329 -0.000 0.000 1.748 8 c CB -1.667 40.843 42.510 -0.000 0.000 1.977 8 c HN 0.066 8.296 8.230 -0.000 0.000 0.501 9 I N 0.325 120.895 120.570 -0.000 0.000 2.315 9 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 9 I C 2.429 178.546 176.117 -0.000 0.000 1.117 9 I CA 1.328 62.628 61.300 -0.000 0.000 1.404 9 I CB -0.483 37.517 38.000 -0.000 0.000 1.071 9 I HN 0.305 8.515 8.210 -0.000 0.000 0.419 10 L N 0.679 121.902 121.223 -0.000 0.000 2.131 10 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 10 L C 2.020 178.890 176.870 -0.000 0.000 1.092 10 L CA 1.316 56.156 54.840 -0.000 0.000 0.759 10 L CB -0.508 41.551 42.059 -0.000 0.000 0.903 10 L HN 0.380 8.610 8.230 -0.000 0.000 0.435 11 N N -0.206 118.494 118.700 -0.000 0.000 2.424 11 N HA -0.020 4.720 4.740 -0.000 0.000 0.178 11 N C 0.162 175.672 175.510 -0.000 0.000 1.060 11 N CA 0.565 53.615 53.050 -0.000 0.000 0.901 11 N CB 0.202 38.689 38.487 -0.000 0.000 0.979 11 N HN 0.298 8.678 8.380 -0.000 0.000 0.451 12 N N 0.566 119.266 118.700 -0.000 0.000 2.733 12 N HA 0.165 4.905 4.740 -0.000 0.000 0.271 12 N C -2.052 173.458 175.510 -0.000 0.000 1.720 12 N CA -0.895 52.155 53.050 -0.000 0.000 0.803 12 N CB 2.154 40.641 38.487 -0.000 0.000 1.208 12 N HN 0.076 8.456 8.380 -0.000 0.000 0.498 13 P HA -0.148 4.272 4.420 -0.000 0.000 0.210 13 P C 0.723 178.023 177.300 -0.000 0.000 1.189 13 P CA 1.650 64.750 63.100 -0.000 0.000 0.920 13 P CB 0.271 31.971 31.700 -0.000 0.000 0.782 14 D N 0.250 120.650 120.400 -0.000 0.000 2.183 14 D HA -0.109 4.531 4.640 -0.000 0.000 0.203 14 D C 1.962 178.262 176.300 -0.000 0.000 0.969 14 D CA 0.755 54.755 54.000 -0.000 0.000 0.842 14 D CB -1.561 39.239 40.800 -0.000 0.000 0.957 14 D HN 0.214 8.584 8.370 -0.000 0.000 0.484 15 L N -0.273 120.950 121.223 -0.000 0.000 2.633 15 L HA 0.081 4.421 4.340 -0.000 0.000 0.235 15 L C 0.707 177.577 176.870 -0.000 0.000 1.163 15 L CA -0.249 54.591 54.840 -0.000 0.000 0.859 15 L CB -0.455 41.604 42.059 -0.000 0.000 0.973 15 L HN 0.136 8.366 8.230 -0.000 0.000 0.451 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