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 1dy8_1_D DATA FIRST_RESID 221 DATA SEQUENCE GSVVIVGRII LS 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 221 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 221 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 221 G C 0.000 174.900 174.900 -0.000 0.000 0.946 221 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 222 S N 0.044 115.744 115.700 -0.000 0.000 2.584 222 S HA 0.498 4.968 4.470 -0.000 0.000 0.273 222 S C 0.927 175.527 174.600 -0.000 0.000 1.311 222 S CA -0.457 57.743 58.200 -0.000 0.000 1.034 222 S CB 1.342 64.542 63.200 -0.000 0.000 0.939 222 S HN 0.641 8.951 8.310 -0.000 0.000 0.513 223 V N 4.011 123.925 119.914 -0.000 0.000 2.655 223 V HA 0.158 4.278 4.120 -0.000 0.000 0.300 223 V C 0.027 176.121 176.094 -0.000 0.000 1.044 223 V CA -0.071 62.229 62.300 -0.000 0.000 1.095 223 V CB 0.882 32.705 31.823 -0.000 0.000 0.952 223 V HN 0.610 8.800 8.190 -0.000 0.000 0.485 224 V N 6.108 126.022 119.914 -0.000 0.000 2.513 224 V HA 0.436 4.556 4.120 -0.000 0.000 0.299 224 V C 0.079 176.173 176.094 -0.000 0.000 1.035 224 V CA -0.687 61.612 62.300 -0.000 0.000 0.889 224 V CB 1.877 33.700 31.823 -0.000 0.000 0.988 224 V HN 0.635 8.825 8.190 -0.000 0.000 0.440 225 I N 4.731 125.301 120.570 -0.000 0.000 2.421 225 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 225 I C 1.040 177.157 176.117 -0.000 0.000 1.089 225 I CA 0.200 61.500 61.300 -0.000 0.000 1.354 225 I CB 1.194 39.194 38.000 -0.000 0.000 1.413 225 I HN 0.668 8.878 8.210 -0.000 0.000 0.513 226 V N 3.081 122.995 119.914 -0.000 0.000 3.578 226 V HA 0.616 4.736 4.120 -0.000 0.000 0.290 226 V C 0.638 176.732 176.094 -0.000 0.000 1.376 226 V CA 0.520 62.820 62.300 -0.000 0.000 1.083 226 V CB -0.123 31.700 31.823 -0.000 0.000 0.911 226 V HN 0.796 8.986 8.190 -0.000 0.000 0.433 227 G N 0.583 109.383 108.800 -0.000 0.000 2.430 227 G HA2 0.637 4.597 3.960 -0.000 0.000 0.300 227 G HA3 0.637 4.597 3.960 -0.000 0.000 0.300 227 G C -1.494 173.406 174.900 -0.000 0.000 1.330 227 G CA -0.510 44.590 45.100 -0.000 0.000 0.813 227 G HN 0.619 8.909 8.290 -0.000 0.000 0.487 228 R N -0.918 119.582 120.500 -0.000 0.000 2.734 228 R HA 0.669 5.009 4.340 -0.000 0.000 0.271 228 R C -1.960 174.340 176.300 -0.000 0.000 1.021 228 R CA -0.886 55.214 56.100 -0.000 0.000 0.893 228 R CB 0.986 31.287 30.300 -0.000 0.000 1.244 228 R HN 0.567 8.837 8.270 -0.000 0.000 0.464 229 I N 2.156 122.726 120.570 -0.000 0.000 2.389 229 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 229 I C -0.266 175.851 176.117 -0.000 0.000 0.999 229 I CA -1.008 60.292 61.300 -0.000 0.000 1.129 229 I CB 1.858 39.858 38.000 -0.000 0.000 1.288 229 I HN 0.426 8.636 8.210 -0.000 0.000 0.444 230 I N 6.800 127.370 120.570 -0.000 0.000 2.336 230 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 230 I C -0.633 175.484 176.117 -0.000 0.000 0.991 230 I CA -0.631 60.669 61.300 -0.000 0.000 1.227 230 I CB 1.264 39.264 38.000 -0.000 0.000 1.366 230 I HN 0.261 8.471 8.210 -0.000 0.000 0.466 231 L N 5.730 126.953 121.223 -0.000 0.000 2.307 231 L HA 0.546 4.886 4.340 -0.000 0.000 0.282 231 L C 0.128 176.998 176.870 -0.000 0.000 1.051 231 L CA 0.398 55.237 54.840 -0.000 0.000 0.804 231 L CB 1.375 43.434 42.059 -0.000 0.000 1.197 231 L HN 0.593 8.823 8.230 -0.000 0.000 0.431 232 S N 0.000 115.700 115.700 -0.000 0.000 2.498 232 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 232 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 232 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 232 S HN 0.000 8.310 8.310 -0.000 0.000 0.517