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 1dy9_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 -0.656 115.044 115.700 -0.000 0.000 2.601 222 S HA 0.515 4.985 4.470 -0.000 0.000 0.271 222 S C 0.852 175.452 174.600 -0.000 0.000 1.305 222 S CA -0.530 57.670 58.200 -0.000 0.000 1.022 222 S CB 1.525 64.725 63.200 -0.000 0.000 0.940 222 S HN 0.683 8.993 8.310 -0.000 0.000 0.525 223 V N 2.975 122.889 119.914 -0.000 0.000 2.740 223 V HA 0.155 4.275 4.120 -0.000 0.000 0.303 223 V C 0.009 176.103 176.094 -0.000 0.000 1.054 223 V CA 0.013 62.313 62.300 -0.000 0.000 1.106 223 V CB 0.727 32.550 31.823 -0.000 0.000 0.957 223 V HN 0.609 8.799 8.190 -0.000 0.000 0.486 224 V N 5.663 125.577 119.914 -0.000 0.000 2.540 224 V HA 0.427 4.547 4.120 -0.000 0.000 0.302 224 V C -0.019 176.075 176.094 -0.000 0.000 1.035 224 V CA -0.637 61.663 62.300 -0.000 0.000 0.873 224 V CB 1.918 33.741 31.823 -0.000 0.000 0.992 224 V HN 0.647 8.837 8.190 -0.000 0.000 0.428 225 I N 5.033 125.603 120.570 -0.000 0.000 2.494 225 I HA 0.050 4.220 4.170 -0.000 0.000 0.289 225 I C 1.058 177.175 176.117 -0.000 0.000 1.106 225 I CA 0.283 61.583 61.300 -0.000 0.000 1.369 225 I CB 1.065 39.065 38.000 -0.000 0.000 1.410 225 I HN 0.656 8.866 8.210 -0.000 0.000 0.523 226 V N 2.790 122.704 119.914 -0.000 0.000 3.528 226 V HA 0.626 4.746 4.120 -0.000 0.000 0.294 226 V C 0.648 176.742 176.094 -0.000 0.000 1.404 226 V CA 0.387 62.687 62.300 -0.000 0.000 1.065 226 V CB -0.141 31.682 31.823 -0.000 0.000 0.904 226 V HN 0.848 9.038 8.190 -0.000 0.000 0.435 227 G N 0.616 109.416 108.800 -0.000 0.000 2.428 227 G HA2 0.624 4.584 3.960 -0.000 0.000 0.304 227 G HA3 0.624 4.584 3.960 -0.000 0.000 0.304 227 G C -1.639 173.261 174.900 -0.000 0.000 1.303 227 G CA -0.476 44.624 45.100 -0.000 0.000 0.825 227 G HN 0.596 8.886 8.290 -0.000 0.000 0.484 228 R N -0.711 119.789 120.500 -0.000 0.000 2.680 228 R HA 0.622 4.962 4.340 -0.000 0.000 0.269 228 R C -2.055 174.245 176.300 -0.000 0.000 1.026 228 R CA -0.853 55.247 56.100 -0.000 0.000 0.889 228 R CB 0.822 31.122 30.300 -0.000 0.000 1.241 228 R HN 0.569 8.839 8.270 -0.000 0.000 0.463 229 I N 2.872 123.442 120.570 -0.000 0.000 2.362 229 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 229 I C -0.047 176.070 176.117 -0.000 0.000 0.994 229 I CA -0.912 60.388 61.300 -0.000 0.000 1.158 229 I CB 1.747 39.747 38.000 -0.000 0.000 1.315 229 I HN 0.428 8.639 8.210 -0.000 0.000 0.451 230 I N 6.912 127.482 120.570 -0.000 0.000 2.321 230 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 230 I C -0.649 175.468 176.117 -0.000 0.000 0.998 230 I CA -0.679 60.621 61.300 -0.000 0.000 1.227 230 I CB 1.206 39.206 38.000 -0.000 0.000 1.368 230 I HN 0.261 8.471 8.210 -0.000 0.000 0.466 231 L N 5.558 126.781 121.223 -0.000 0.000 2.343 231 L HA 0.540 4.880 4.340 -0.000 0.000 0.275 231 L C 0.192 177.062 176.870 -0.000 0.000 1.056 231 L CA 0.355 55.195 54.840 -0.000 0.000 0.804 231 L CB 1.520 43.579 42.059 -0.000 0.000 1.203 231 L HN 0.561 8.791 8.230 -0.000 0.000 0.440 232 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