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 1eez_1_C DATA FIRST_RESID 1 DATA SEQUENCE ILSALVGIL 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 1 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 1 I C 0.000 176.117 176.117 -0.000 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 2 L N 2.086 123.309 121.223 -0.000 0.000 2.479 2 L HA 0.212 4.552 4.340 -0.000 0.000 0.270 2 L C 0.947 177.817 176.870 -0.000 0.000 1.236 2 L CA 0.243 55.083 54.840 -0.000 0.000 0.823 2 L CB 0.670 42.729 42.059 -0.000 0.000 1.098 2 L HN 0.737 8.967 8.230 -0.000 0.000 0.500 3 S N 0.212 115.912 115.700 -0.000 0.000 2.548 3 S HA 0.317 4.787 4.470 -0.000 0.000 0.277 3 S C 0.848 175.448 174.600 -0.000 0.000 1.315 3 S CA -0.146 58.054 58.200 -0.000 0.000 1.050 3 S CB 1.407 64.607 63.200 -0.000 0.000 0.918 3 S HN 0.648 8.958 8.310 -0.000 0.000 0.497 4 A N 3.908 126.728 122.820 -0.000 0.000 2.167 4 A HA 0.221 4.541 4.320 -0.000 0.000 0.214 4 A C 0.300 177.884 177.584 -0.000 0.000 1.151 4 A CA 0.483 52.520 52.037 -0.000 0.000 0.735 4 A CB -0.520 18.480 19.000 -0.000 0.000 0.802 4 A HN 0.763 8.913 8.150 -0.000 0.000 0.467 5 L N -1.573 119.650 121.223 -0.000 0.000 2.342 5 L HA 0.623 4.963 4.340 -0.000 0.000 0.276 5 L C -0.798 176.072 176.870 -0.000 0.000 0.997 5 L CA -0.958 53.882 54.840 -0.000 0.000 0.838 5 L CB 1.091 43.151 42.059 -0.000 0.000 1.224 5 L HN -0.112 8.118 8.230 -0.000 0.000 0.416 6 V N 0.908 120.822 119.914 -0.000 0.000 2.225 6 V HA 0.716 4.836 4.120 -0.000 0.000 0.264 6 V C 1.113 177.207 176.094 -0.000 0.000 1.067 6 V CA -0.356 61.944 62.300 -0.000 0.000 0.903 6 V CB 0.118 31.941 31.823 -0.000 0.000 1.136 6 V HN 0.912 9.102 8.190 -0.000 0.000 0.456 7 G N 3.179 111.979 108.800 -0.000 0.000 2.630 7 G HA2 0.422 4.382 3.960 -0.000 0.000 0.236 7 G HA3 0.422 4.382 3.960 -0.000 0.000 0.236 7 G C -0.074 174.826 174.900 -0.000 0.000 1.248 7 G CA -0.336 44.764 45.100 -0.000 0.000 0.844 7 G HN 0.462 8.752 8.290 -0.000 0.000 0.588 8 I N 0.480 121.050 120.570 -0.000 0.000 2.566 8 I HA 0.237 4.407 4.170 -0.000 0.000 0.303 8 I C 0.553 176.670 176.117 -0.000 0.000 0.983 8 I CA -0.786 60.514 61.300 -0.000 0.000 1.235 8 I CB 1.381 39.381 38.000 -0.000 0.000 1.386 8 I HN 0.184 8.394 8.210 -0.000 0.000 0.494 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502