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 2jqc_1_A DATA FIRST_RESID 1 DATA SEQUENCE DWEYHAHPKX NSFWT 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 D HA 0.000 4.398 4.640 -0.403 0.000 0.175 1 D C 0.000 175.846 176.300 -0.757 0.000 2.045 1 D CA 0.000 53.609 54.000 -0.651 0.000 0.868 1 D CB 0.000 40.615 40.800 -0.308 0.000 0.688 2 W N 2.134 123.452 121.300 0.030 0.000 3.042 2 W HA 0.326 5.005 4.660 0.030 0.000 0.337 2 W C -0.200 176.353 176.519 0.057 0.000 1.086 2 W CA -0.284 57.083 57.345 0.036 0.000 1.236 2 W CB 1.733 31.211 29.460 0.029 0.000 1.381 2 W HN 0.096 8.359 8.180 0.139 0.000 0.472 3 E N 2.456 122.803 120.200 0.246 0.000 2.421 3 E HA -0.133 4.336 4.350 0.197 0.000 0.253 3 E C -0.913 175.840 176.600 0.256 0.000 1.277 3 E CA -0.355 56.172 56.400 0.212 0.000 0.968 3 E CB 0.627 30.418 29.700 0.152 0.000 1.040 3 E HN -0.058 8.429 8.360 0.212 0.000 0.512 4 Y N 2.419 122.793 120.300 0.123 0.000 2.442 4 Y HA -0.097 4.556 4.550 0.173 0.000 0.330 4 Y C -0.228 175.754 175.900 0.137 0.000 1.129 4 Y CA 0.347 58.523 58.100 0.128 0.000 1.365 4 Y CB 0.443 38.940 38.460 0.061 0.000 1.233 4 Y HN -0.099 8.368 8.280 0.312 0.000 0.529 5 H N 5.136 123.841 119.070 -0.609 0.000 2.745 5 H HA -0.046 4.397 4.556 -0.188 0.000 0.373 5 H C -0.966 174.133 175.328 -0.382 0.000 1.226 5 H CA -0.910 54.889 56.048 -0.415 0.000 1.435 5 H CB 0.873 30.419 29.762 -0.360 0.000 1.461 5 H HN -0.077 7.972 8.280 -0.385 0.000 0.616 6 A N 1.647 124.354 122.820 -0.188 0.000 2.906 6 A HA -0.098 4.153 4.320 -0.115 0.000 0.289 6 A C -0.963 176.505 177.584 -0.194 0.000 1.675 6 A CA -0.551 51.401 52.037 -0.141 0.000 1.372 6 A CB -1.859 17.127 19.000 -0.023 0.000 1.091 6 A HN 0.251 8.392 8.150 -0.015 0.000 0.579 7 H N 6.512 125.258 119.070 -0.540 0.000 3.094 7 H HA -0.157 4.204 4.556 -0.326 0.000 0.320 7 H C -0.955 174.324 175.328 -0.081 0.000 1.000 7 H CA -0.406 55.434 56.048 -0.347 0.000 1.413 7 H CB 0.663 30.273 29.762 -0.254 0.000 1.405 7 H HN -0.463 7.488 8.280 -0.487 0.037 0.586 8 P HA 0.090 4.434 4.420 -0.126 0.000 0.274 8 P C -1.021 176.130 177.300 -0.248 0.000 1.246 8 P CA -0.265 62.674 63.100 -0.268 0.000 0.795 8 P CB 0.958 32.531 31.700 -0.213 0.000 1.006 12 S N 3.213 119.000 115.700 0.145 0.000 2.547 12 S HA -0.044 4.493 4.470 0.112 0.000 0.235 12 S C 1.770 176.405 174.600 0.058 0.000 0.980 12 S CA 1.644 59.902 58.200 0.097 0.000 0.941 12 S CB 0.176 63.406 63.200 0.049 0.000 0.763 12 S HN 0.030 8.405 8.310 0.108 0.000 0.532 13 F N 3.851 123.707 119.950 -0.157 0.000 2.250 13 F HA -0.254 4.116 4.527 -0.261 0.000 0.301 13 F C -0.159 175.410 175.800 -0.386 0.000 1.077 13 F CA 2.047 59.832 58.000 -0.358 0.000 1.348 13 F CB 0.005 38.649 39.000 -0.593 0.000 1.040 13 F HN -0.181 8.155 8.300 0.159 0.059 0.509 14 W N -3.183 118.153 121.300 0.060 0.000 3.290 14 W HA 0.034 4.629 4.660 -0.109 0.000 0.287 14 W C 0.241 176.731 176.519 -0.049 0.000 1.288 14 W CA -0.558 56.780 57.345 -0.012 0.000 1.725 14 W CB 0.309 29.820 29.460 0.085 0.000 1.103 14 W HN -0.265 7.994 8.180 0.188 0.034 0.670 15 T N 0.000 114.615 114.554 0.102 0.000 3.816 15 T HA 0.000 4.399 4.350 0.081 0.000 0.228 15 T CA 0.000 62.131 62.100 0.052 0.000 1.349 15 T CB 0.000 68.887 68.868 0.032 0.000 0.612 15 T HN 0.000 8.089 8.240 0.049 0.181 0.658