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_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 -0.352 115.348 115.700 -0.000 0.000 2.601 222 S HA 0.523 4.993 4.470 -0.000 0.000 0.271 222 S C 0.854 175.454 174.600 -0.000 0.000 1.305 222 S CA -0.540 57.660 58.200 -0.000 0.000 1.022 222 S CB 1.568 64.767 63.200 -0.000 0.000 0.940 222 S HN 0.675 8.985 8.310 -0.000 0.000 0.525 223 V N 3.025 122.939 119.914 -0.000 0.000 2.655 223 V HA 0.172 4.292 4.120 -0.000 0.000 0.300 223 V C 0.044 176.138 176.094 -0.000 0.000 1.044 223 V CA -0.068 62.232 62.300 -0.000 0.000 1.095 223 V CB 0.816 32.639 31.823 -0.000 0.000 0.952 223 V HN 0.606 8.796 8.190 -0.000 0.000 0.485 224 V N 5.796 125.710 119.914 -0.000 0.000 2.555 224 V HA 0.438 4.558 4.120 -0.000 0.000 0.302 224 V C 0.008 176.102 176.094 -0.000 0.000 1.038 224 V CA -0.639 61.661 62.300 -0.000 0.000 0.887 224 V CB 1.970 33.793 31.823 -0.000 0.000 0.991 224 V HN 0.641 8.831 8.190 -0.000 0.000 0.434 225 I N 5.006 125.576 120.570 -0.000 0.000 2.421 225 I HA 0.096 4.266 4.170 -0.000 0.000 0.291 225 I C 0.951 177.068 176.117 -0.000 0.000 1.089 225 I CA 0.195 61.495 61.300 -0.000 0.000 1.354 225 I CB 1.162 39.162 38.000 -0.000 0.000 1.413 225 I HN 0.641 8.851 8.210 -0.000 0.000 0.513 226 V N 2.666 122.580 119.914 -0.000 0.000 3.528 226 V HA 0.654 4.774 4.120 -0.000 0.000 0.294 226 V C 0.596 176.690 176.094 -0.000 0.000 1.404 226 V CA 0.388 62.688 62.300 -0.000 0.000 1.065 226 V CB -0.056 31.767 31.823 -0.000 0.000 0.904 226 V HN 0.840 9.030 8.190 -0.000 0.000 0.435 227 G N 0.546 109.346 108.800 -0.000 0.000 2.341 227 G HA2 0.628 4.588 3.960 -0.000 0.000 0.299 227 G HA3 0.628 4.588 3.960 -0.000 0.000 0.299 227 G C -1.608 173.292 174.900 -0.000 0.000 1.274 227 G CA -0.365 44.735 45.100 -0.000 0.000 0.853 227 G HN 0.677 8.967 8.290 -0.000 0.000 0.493 228 R N -0.671 119.829 120.500 -0.000 0.000 2.664 228 R HA 0.507 4.847 4.340 -0.000 0.000 0.260 228 R C -2.271 174.029 176.300 -0.000 0.000 1.062 228 R CA -0.734 55.366 56.100 -0.000 0.000 0.902 228 R CB 0.466 30.766 30.300 -0.000 0.000 1.258 228 R HN 0.594 8.864 8.270 -0.000 0.000 0.465 229 I N 2.844 123.414 120.570 -0.000 0.000 2.378 229 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 229 I C -0.343 175.774 176.117 -0.000 0.000 0.992 229 I CA -1.152 60.148 61.300 -0.000 0.000 1.154 229 I CB 1.670 39.670 38.000 -0.000 0.000 1.315 229 I HN 0.430 8.640 8.210 -0.000 0.000 0.448 230 I N 7.444 128.014 120.570 -0.000 0.000 2.339 230 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 230 I C -0.469 175.648 176.117 -0.000 0.000 0.994 230 I CA -0.313 60.987 61.300 -0.000 0.000 1.191 230 I CB 1.073 39.074 38.000 -0.000 0.000 1.343 230 I HN 0.266 8.476 8.210 -0.000 0.000 0.458 231 L N 6.028 127.251 121.223 -0.000 0.000 2.334 231 L HA 0.792 5.132 4.340 -0.000 0.000 0.275 231 L C 0.284 177.154 176.870 -0.000 0.000 1.036 231 L CA 0.110 54.950 54.840 -0.000 0.000 0.807 231 L CB 1.564 43.623 42.059 -0.000 0.000 1.231 231 L HN 0.800 9.030 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