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_C 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 0.356 116.056 115.700 -0.000 0.000 2.580 222 S HA 0.449 4.919 4.470 -0.000 0.000 0.274 222 S C 1.029 175.629 174.600 -0.000 0.000 1.329 222 S CA -0.530 57.670 58.200 -0.000 0.000 1.036 222 S CB 1.522 64.722 63.200 -0.000 0.000 0.919 222 S HN 0.678 8.988 8.310 -0.000 0.000 0.515 223 V N 3.472 123.386 119.914 -0.000 0.000 2.673 223 V HA 0.127 4.247 4.120 -0.000 0.000 0.303 223 V C 0.077 176.171 176.094 -0.000 0.000 1.046 223 V CA 0.009 62.309 62.300 -0.000 0.000 1.126 223 V CB 0.377 32.200 31.823 -0.000 0.000 0.934 223 V HN 0.615 8.805 8.190 -0.000 0.000 0.487 224 V N 5.758 125.672 119.914 -0.000 0.000 2.540 224 V HA 0.442 4.562 4.120 -0.000 0.000 0.302 224 V C -0.046 176.048 176.094 -0.000 0.000 1.035 224 V CA -0.687 61.613 62.300 -0.000 0.000 0.873 224 V CB 1.922 33.745 31.823 -0.000 0.000 0.992 224 V HN 0.657 8.847 8.190 -0.000 0.000 0.428 225 I N 4.565 125.135 120.570 -0.000 0.000 2.505 225 I HA 0.047 4.217 4.170 -0.000 0.000 0.287 225 I C 1.102 177.219 176.117 -0.000 0.000 1.104 225 I CA 0.268 61.568 61.300 -0.000 0.000 1.387 225 I CB 1.287 39.287 38.000 -0.000 0.000 1.404 225 I HN 0.688 8.898 8.210 -0.000 0.000 0.528 226 V N 3.058 122.972 119.914 -0.000 0.000 3.643 226 V HA 0.612 4.732 4.120 -0.000 0.000 0.280 226 V C 0.681 176.775 176.094 -0.000 0.000 1.351 226 V CA 0.598 62.898 62.300 -0.000 0.000 1.073 226 V CB -0.255 31.568 31.823 -0.000 0.000 0.863 226 V HN 0.837 9.027 8.190 -0.000 0.000 0.436 227 G N 0.532 109.332 108.800 -0.000 0.000 2.428 227 G HA2 0.634 4.594 3.960 -0.000 0.000 0.305 227 G HA3 0.634 4.594 3.960 -0.000 0.000 0.305 227 G C -1.553 173.347 174.900 -0.000 0.000 1.260 227 G CA -0.337 44.763 45.100 -0.000 0.000 0.853 227 G HN 0.659 8.949 8.290 -0.000 0.000 0.480 228 R N -0.738 119.762 120.500 -0.000 0.000 2.664 228 R HA 0.533 4.873 4.340 -0.000 0.000 0.266 228 R C -2.257 174.043 176.300 -0.000 0.000 1.046 228 R CA -0.780 55.321 56.100 -0.000 0.000 0.885 228 R CB 0.356 30.656 30.300 -0.000 0.000 1.254 228 R HN 0.631 8.901 8.270 -0.000 0.000 0.465 229 I N 2.719 123.289 120.570 -0.000 0.000 2.362 229 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 229 I C -0.353 175.764 176.117 -0.000 0.000 0.994 229 I CA -1.130 60.169 61.300 -0.000 0.000 1.158 229 I CB 1.672 39.672 38.000 -0.000 0.000 1.315 229 I HN 0.438 8.648 8.210 -0.000 0.000 0.451 230 I N 7.291 127.861 120.570 -0.000 0.000 2.331 230 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 230 I C -0.371 175.746 176.117 -0.000 0.000 0.998 230 I CA -0.205 61.095 61.300 -0.000 0.000 1.267 230 I CB 1.157 39.157 38.000 -0.000 0.000 1.386 230 I HN 0.311 8.521 8.210 -0.000 0.000 0.476 231 L N 5.913 127.136 121.223 -0.000 0.000 2.322 231 L HA 0.817 5.157 4.340 -0.000 0.000 0.269 231 L C 0.012 176.882 176.870 -0.000 0.000 1.012 231 L CA 0.045 54.885 54.840 -0.000 0.000 0.815 231 L CB 1.823 43.882 42.059 -0.000 0.000 1.295 231 L HN 0.831 9.061 8.230 -0.000 0.000 0.438 232 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