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 3p8n_1_D DATA FIRST_RESID 220 DATA SEQUENCE KGSVVIVGRI ILS 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 220 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 220 K C 0.000 176.600 176.600 -0.000 0.000 0.988 220 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 220 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 221 G N 0.900 109.700 108.800 -0.000 0.000 2.683 221 G HA2 0.448 4.408 3.960 -0.000 0.000 0.260 221 G HA3 0.448 4.408 3.960 -0.000 0.000 0.260 221 G C 0.382 175.282 174.900 -0.000 0.000 1.238 221 G CA 0.687 45.787 45.100 -0.000 0.000 0.934 221 G HN 0.831 9.121 8.290 -0.000 0.000 0.534 222 S N -1.575 114.125 115.700 -0.000 0.000 2.592 222 S HA 0.276 4.746 4.470 -0.000 0.000 0.271 222 S C 0.529 175.129 174.600 -0.000 0.000 1.326 222 S CA -0.626 57.574 58.200 -0.000 0.000 1.024 222 S CB 1.393 64.593 63.200 -0.000 0.000 0.921 222 S HN 0.441 8.751 8.310 -0.000 0.000 0.527 223 V N 2.918 122.832 119.914 -0.000 0.000 2.740 223 V HA 0.175 4.295 4.120 -0.000 0.000 0.303 223 V C 0.045 176.139 176.094 -0.000 0.000 1.054 223 V CA -0.051 62.249 62.300 -0.000 0.000 1.106 223 V CB 0.824 32.647 31.823 -0.000 0.000 0.957 223 V HN 0.598 8.788 8.190 -0.000 0.000 0.486 224 V N 5.872 125.786 119.914 -0.000 0.000 2.540 224 V HA 0.439 4.559 4.120 -0.000 0.000 0.302 224 V C -0.065 176.029 176.094 -0.000 0.000 1.035 224 V CA -0.622 61.678 62.300 -0.000 0.000 0.873 224 V CB 1.919 33.742 31.823 -0.000 0.000 0.992 224 V HN 0.654 8.844 8.190 -0.000 0.000 0.428 225 I N 4.896 125.466 120.570 -0.000 0.000 2.436 225 I HA 0.091 4.261 4.170 -0.000 0.000 0.289 225 I C 1.006 177.123 176.117 -0.000 0.000 1.083 225 I CA 0.224 61.524 61.300 -0.000 0.000 1.372 225 I CB 1.290 39.290 38.000 -0.000 0.000 1.408 225 I HN 0.643 8.853 8.210 -0.000 0.000 0.516 226 V N 2.812 122.726 119.914 -0.000 0.000 3.528 226 V HA 0.652 4.772 4.120 -0.000 0.000 0.294 226 V C 0.599 176.693 176.094 -0.000 0.000 1.404 226 V CA 0.366 62.666 62.300 -0.000 0.000 1.065 226 V CB -0.256 31.567 31.823 -0.000 0.000 0.904 226 V HN 0.830 9.020 8.190 -0.000 0.000 0.435 227 G N 0.641 109.441 108.800 -0.000 0.000 2.441 227 G HA2 0.621 4.581 3.960 -0.000 0.000 0.294 227 G HA3 0.621 4.581 3.960 -0.000 0.000 0.294 227 G C -1.583 173.317 174.900 -0.000 0.000 1.393 227 G CA -0.562 44.538 45.100 -0.000 0.000 0.796 227 G HN 0.582 8.872 8.290 -0.000 0.000 0.494 228 R N -0.678 119.822 120.500 -0.000 0.000 2.739 228 R HA 0.684 5.024 4.340 -0.000 0.000 0.271 228 R C -1.871 174.429 176.300 -0.000 0.000 1.010 228 R CA -0.882 55.218 56.100 -0.000 0.000 0.897 228 R CB 1.110 31.410 30.300 -0.000 0.000 1.236 228 R HN 0.555 8.825 8.270 -0.000 0.000 0.466 229 I N 2.567 123.137 120.570 -0.000 0.000 2.433 229 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 229 I C -0.134 175.983 176.117 -0.000 0.000 1.001 229 I CA -1.047 60.253 61.300 -0.000 0.000 1.119 229 I CB 1.913 39.913 38.000 -0.000 0.000 1.289 229 I HN 0.425 8.635 8.210 -0.000 0.000 0.438 230 I N 6.806 127.376 120.570 -0.000 0.000 2.378 230 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 230 I C -0.408 175.709 176.117 -0.000 0.000 0.992 230 I CA -0.508 60.792 61.300 -0.000 0.000 1.154 230 I CB 1.437 39.437 38.000 -0.000 0.000 1.315 230 I HN 0.298 8.508 8.210 -0.000 0.000 0.448 231 L N 5.089 126.312 121.223 -0.000 0.000 2.343 231 L HA 0.527 4.867 4.340 -0.000 0.000 0.275 231 L C 0.260 177.130 176.870 -0.000 0.000 1.056 231 L CA -0.146 54.694 54.840 -0.000 0.000 0.804 231 L CB 1.736 43.795 42.059 -0.000 0.000 1.203 231 L HN 0.583 8.813 8.230 -0.000 0.000 0.440 232 S N 0.000 115.700 115.700 -0.000 0.000 0.000 232 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 232 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 232 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 232 S HN 0.000 8.310 8.310 -0.000 0.000 0.000