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 2ian_1_H DATA FIRST_RESID 23 DATA SEQUENCE GELIGTLNAA KVPAD 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 23 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 23 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 23 G C 0.000 174.900 174.900 -0.000 0.000 0.946 23 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 24 E N 0.835 121.035 120.200 -0.000 0.000 2.202 24 E HA 0.641 4.991 4.350 -0.000 0.000 0.272 24 E C -0.544 176.056 176.600 -0.000 0.000 0.951 24 E CA -0.790 55.610 56.400 -0.000 0.000 0.813 24 E CB 1.279 30.979 29.700 -0.000 0.000 1.151 24 E HN 0.073 8.433 8.360 -0.000 0.000 0.398 25 L N 4.842 126.065 121.223 -0.000 0.000 2.315 25 L HA 0.289 4.629 4.340 -0.000 0.000 0.283 25 L C -0.006 176.864 176.870 -0.000 0.000 1.089 25 L CA -0.130 54.710 54.840 -0.000 0.000 0.833 25 L CB 0.083 42.142 42.059 -0.000 0.000 1.170 25 L HN 0.660 8.890 8.230 -0.000 0.000 0.442 26 I N 3.417 123.987 120.570 -0.000 0.000 2.618 26 I HA 0.078 4.248 4.170 -0.000 0.000 0.284 26 I C 1.166 177.283 176.117 -0.000 0.000 1.146 26 I CA 0.301 61.601 61.300 -0.000 0.000 1.425 26 I CB 0.992 38.992 38.000 -0.000 0.000 1.383 26 I HN 0.623 8.833 8.210 -0.000 0.000 0.562 27 G N 4.171 112.971 108.800 -0.000 0.000 2.448 27 G HA2 0.539 4.499 3.960 -0.000 0.000 0.285 27 G HA3 0.539 4.499 3.960 -0.000 0.000 0.285 27 G C -0.599 174.301 174.900 -0.000 0.000 1.176 27 G CA -0.275 44.825 45.100 -0.000 0.000 0.852 27 G HN 0.519 8.809 8.290 -0.000 0.000 0.530 28 T N 0.958 115.512 114.554 -0.000 0.000 2.856 28 T HA 0.427 4.777 4.350 -0.000 0.000 0.283 28 T C -0.749 173.951 174.700 -0.000 0.000 1.008 28 T CA -0.448 61.651 62.100 -0.000 0.000 0.997 28 T CB 1.839 70.707 68.868 -0.000 0.000 0.992 28 T HN 0.239 8.479 8.240 -0.000 0.000 0.454 29 L N 4.210 125.433 121.223 -0.000 0.000 2.275 29 L HA 0.404 4.744 4.340 -0.000 0.000 0.288 29 L C 0.433 177.303 176.870 -0.000 0.000 1.046 29 L CA -0.586 54.254 54.840 -0.000 0.000 0.805 29 L CB 0.571 42.630 42.059 -0.000 0.000 1.193 29 L HN 0.766 8.996 8.230 -0.000 0.000 0.426 30 N N 3.226 121.926 118.700 -0.000 0.000 2.530 30 N HA 0.502 5.242 4.740 -0.000 0.000 0.273 30 N C -0.310 175.200 175.510 -0.000 0.000 1.173 30 N CA -0.718 52.332 53.050 -0.000 0.000 0.967 30 N CB 1.042 39.529 38.487 -0.000 0.000 1.109 30 N HN 0.718 9.098 8.380 -0.000 0.000 0.453 31 A N 1.349 124.169 122.820 -0.000 0.000 2.483 31 A HA 0.416 4.736 4.320 -0.000 0.000 0.238 31 A C 0.390 177.974 177.584 -0.000 0.000 1.070 31 A CA -0.382 51.654 52.037 -0.000 0.000 0.770 31 A CB -0.092 18.908 19.000 -0.000 0.000 1.008 31 A HN 0.895 9.045 8.150 -0.000 0.000 0.497 32 A N 2.561 125.381 122.820 -0.000 0.000 2.309 32 A HA 0.525 4.845 4.320 -0.000 0.000 0.298 32 A C 0.223 177.807 177.584 -0.000 0.000 1.165 32 A CA -0.647 51.390 52.037 -0.000 0.000 0.821 32 A CB 0.264 19.264 19.000 -0.000 0.000 1.102 32 A HN 0.767 8.917 8.150 -0.000 0.000 0.500 33 K N 1.900 122.300 120.400 -0.000 0.000 2.339 33 K HA 0.336 4.656 4.320 -0.000 0.000 0.286 33 K C 0.238 176.838 176.600 -0.000 0.000 1.050 33 K CA -0.446 55.841 56.287 -0.000 0.000 0.956 33 K CB 0.956 33.456 32.500 -0.000 0.000 0.990 33 K HN 0.623 8.873 8.250 -0.000 0.000 0.475 34 V N 1.091 121.005 119.914 -0.000 0.000 2.901 34 V HA 0.077 4.197 4.120 -0.000 0.000 0.307 34 V C -1.630 174.464 176.094 -0.000 0.000 1.084 34 V CA -1.555 60.745 62.300 -0.000 0.000 1.184 34 V CB -0.649 31.174 31.823 -0.000 0.000 0.941 34 V HN 0.690 8.880 8.190 -0.000 0.000 0.493 35 P HA 0.251 4.671 4.420 -0.000 0.000 0.267 35 P C -0.054 177.246 177.300 -0.000 0.000 1.200 35 P CA 0.170 63.270 63.100 -0.000 0.000 0.772 35 P CB 0.380 32.080 31.700 -0.000 0.000 0.855 36 A N 2.386 125.206 122.820 -0.000 0.000 2.445 36 A HA 0.108 4.428 4.320 -0.000 0.000 0.242 36 A C 0.465 178.049 177.584 -0.000 0.000 1.075 36 A CA -0.173 51.864 52.037 -0.000 0.000 0.777 36 A CB -0.598 18.402 19.000 -0.000 0.000 1.013 36 A HN 0.593 8.743 8.150 -0.000 0.000 0.493 37 D N 0.000 120.400 120.400 -0.000 0.000 0.000 37 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 37 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 37 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 37 D HN 0.000 8.370 8.370 -0.000 0.000 0.000