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 2nor_1_A DATA FIRST_RESID 2 DATA SEQUENCE NPNRFIGLM 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 2 N HA 0.000 4.786 4.740 0.077 0.000 0.220 2 N C 0.000 175.620 175.510 0.183 0.000 1.280 2 N CA 0.000 53.112 53.050 0.103 0.000 0.885 2 N CB 0.000 38.528 38.487 0.069 0.000 1.341 3 P HA 0.071 4.616 4.420 0.207 0.000 0.229 3 P C -0.058 177.338 177.300 0.161 0.000 1.160 3 P CA 1.366 64.543 63.100 0.129 0.000 0.777 3 P CB 0.358 32.057 31.700 -0.001 0.000 0.814 4 N N -2.891 115.876 118.700 0.113 0.000 2.457 4 N HA -0.177 4.610 4.740 0.079 0.000 0.180 4 N C 1.372 176.939 175.510 0.096 0.000 1.050 4 N CA 1.685 54.787 53.050 0.086 0.000 0.906 4 N CB -1.218 37.301 38.487 0.052 0.000 0.968 4 N HN 0.364 8.766 8.380 0.091 0.033 0.445 5 R N -1.101 119.471 120.500 0.120 0.000 2.200 5 R HA -0.136 4.221 4.340 0.028 0.000 0.208 5 R C 1.499 177.816 176.300 0.028 0.000 1.033 5 R CA 2.115 58.247 56.100 0.053 0.000 1.000 5 R CB 0.037 30.346 30.300 0.015 0.000 0.906 5 R HN -0.618 7.581 8.270 0.158 0.165 0.462 6 F N -0.716 119.234 119.950 -0.000 0.000 2.456 6 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 6 F C 1.215 177.015 175.800 -0.000 0.000 1.104 6 F CA 3.203 61.203 58.000 -0.000 0.000 1.435 6 F CB 0.209 39.209 39.000 -0.000 0.000 1.078 6 F HN -0.713 7.689 8.300 0.419 0.148 0.546 7 I N -3.314 117.356 120.570 0.168 0.000 2.546 7 I HA -0.201 4.031 4.170 0.103 0.000 0.255 7 I C 1.919 178.066 176.117 0.051 0.000 1.163 7 I CA 0.149 61.506 61.300 0.096 0.000 1.457 7 I CB -1.229 36.815 38.000 0.072 0.000 1.092 7 I HN -0.592 7.591 8.210 0.169 0.129 0.434 8 G N -0.012 108.807 108.800 0.031 0.000 2.448 8 G HA2 -0.139 3.826 3.960 0.008 0.000 0.218 8 G HA3 -0.139 3.818 3.960 -0.006 0.000 0.218 8 G C 0.476 175.369 174.900 -0.013 0.000 1.135 8 G CA 1.181 46.283 45.100 0.004 0.000 0.784 8 G HN -0.436 7.739 8.290 0.038 0.137 0.543 9 L N -2.043 119.164 121.223 -0.028 0.000 2.395 9 L HA -0.022 4.288 4.340 -0.049 0.000 0.218 9 L C 0.436 177.301 176.870 -0.008 0.000 1.130 9 L CA 0.645 55.458 54.840 -0.045 0.000 0.826 9 L CB 0.401 42.392 42.059 -0.114 0.000 0.941 9 L HN -0.613 7.474 8.230 -0.026 0.127 0.451 10 M N 0.000 119.611 119.600 0.018 0.000 2.572 10 M HA 0.000 4.498 4.480 0.030 0.000 0.227 10 M CA 0.000 55.316 55.300 0.027 0.000 0.988 10 M CB 0.000 32.625 32.600 0.041 0.000 1.302 10 M HN 0.000 8.137 8.290 0.028 0.169 0.411