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 1kat_9_Y DATA FIRST_RESID 1 DATA SEQUENCE GGNEcDIARM WEWEcFERL 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.972 3.960 0.019 0.000 0.244 1 G C 0.000 174.910 174.900 0.017 0.000 0.946 1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 2 G N -1.098 107.711 108.800 0.015 0.000 4.366 2 G HA2 -0.191 3.778 3.960 0.016 0.000 0.194 2 G HA3 -0.191 3.776 3.960 0.012 0.000 0.194 2 G C -1.199 173.705 174.900 0.008 0.000 1.275 2 G CA 0.225 45.333 45.100 0.013 0.000 0.847 2 G HN 0.207 8.505 8.290 0.013 0.000 0.299 3 N N -1.007 117.696 118.700 0.005 0.000 2.228 3 N HA 0.015 4.752 4.740 -0.005 0.000 0.299 3 N C -1.260 174.249 175.510 -0.003 0.000 0.829 3 N CA 0.338 53.387 53.050 -0.001 0.000 0.772 3 N CB 1.208 39.695 38.487 0.001 0.000 2.041 3 N HN -0.214 8.171 8.380 0.008 0.000 1.019 4 E N 2.621 122.825 120.200 0.007 0.000 2.129 4 E HA 0.092 4.448 4.350 0.010 0.000 0.283 4 E C -0.826 175.792 176.600 0.031 0.000 1.080 4 E CA -0.424 55.985 56.400 0.015 0.000 0.867 4 E CB -0.422 29.288 29.700 0.018 0.000 1.056 4 E HN -0.034 8.331 8.360 0.009 0.000 0.404 5 c N 6.530 125.151 118.600 0.036 0.000 2.203 5 c HA 0.150 4.787 4.570 0.112 0.000 0.325 5 c C -0.078 174.146 174.090 0.224 0.000 1.156 5 c CA -1.173 55.213 56.329 0.095 0.000 1.597 5 c CB -1.368 41.114 42.510 -0.047 0.000 2.148 5 c HN 0.624 8.862 8.230 0.014 0.000 0.472 6 D N 4.786 125.309 120.400 0.205 0.000 2.414 6 D HA -0.009 4.722 4.640 0.151 0.000 0.242 6 D C 0.379 176.835 176.300 0.260 0.000 1.129 6 D CA 0.191 54.293 54.000 0.170 0.000 0.885 6 D CB 1.406 42.238 40.800 0.054 0.000 1.198 6 D HN 0.248 8.706 8.370 0.146 0.000 0.437 7 I N 2.803 123.492 120.570 0.198 0.000 2.315 7 I HA -0.292 4.105 4.170 0.377 0.000 0.248 7 I C -0.390 175.496 176.117 -0.385 0.000 1.117 7 I CA 1.947 63.288 61.300 0.069 0.000 1.404 7 I CB 0.387 38.468 38.000 0.134 0.000 1.071 7 I HN 0.089 8.394 8.210 0.158 0.000 0.419 8 A N -1.452 121.236 122.820 -0.220 0.000 2.640 8 A HA 0.121 4.248 4.320 -0.322 0.000 0.282 8 A C -0.879 176.567 177.584 -0.231 0.000 1.357 8 A CA -0.832 51.059 52.037 -0.242 0.000 0.946 8 A CB -0.292 18.627 19.000 -0.135 0.000 1.065 8 A HN -0.186 7.889 8.150 -0.102 0.014 0.541 9 R N -1.658 118.664 120.500 -0.295 0.000 2.795 9 R HA 0.173 4.416 4.340 -0.162 0.000 0.275 9 R C -1.102 175.038 176.300 -0.267 0.000 0.981 9 R CA -1.145 54.837 56.100 -0.197 0.000 0.917 9 R CB 2.722 32.978 30.300 -0.073 0.000 1.202 9 R HN -0.700 7.221 8.270 -0.418 0.098 0.469 10 M N 3.431 122.932 119.600 -0.165 0.000 2.889 10 M HA -0.123 4.245 4.480 -0.187 0.000 0.365 10 M C -0.418 175.821 176.300 -0.102 0.000 1.815 10 M CA 1.175 56.386 55.300 -0.147 0.000 1.289 10 M CB -0.172 32.372 32.600 -0.093 0.000 2.087 10 M HN 0.299 8.515 8.290 -0.123 0.000 0.468 11 W N 7.168 128.249 121.300 -0.365 0.000 2.688 11 W HA -0.093 4.315 4.660 -0.419 0.000 0.402 11 W C -0.359 175.598 176.519 -0.936 0.000 1.188 11 W CA -2.138 54.832 57.345 -0.625 0.000 1.561 11 W CB -2.031 26.960 29.460 -0.783 0.000 1.653 11 W HN 0.321 8.359 8.180 -0.237 0.000 0.442 12 E N 2.724 122.749 120.200 -0.292 0.000 2.901 12 E HA -0.240 3.966 4.350 -0.241 0.000 0.284 12 E C 1.096 177.593 176.600 -0.172 0.000 1.473 12 E CA 0.365 56.631 56.400 -0.223 0.000 1.292 12 E CB 1.033 30.706 29.700 -0.044 0.000 1.013 12 E HN -0.515 7.769 8.360 -0.127 0.000 0.654 13 W N -1.272 120.099 121.300 0.119 0.000 2.354 13 W HA -0.317 4.643 4.660 0.501 0.000 0.315 13 W C 1.946 178.541 176.519 0.126 0.000 1.206 13 W CA 3.172 60.657 57.345 0.233 0.000 1.290 13 W CB -0.125 29.425 29.460 0.150 0.000 1.152 13 W HN 0.463 8.745 8.180 0.170 0.000 0.489 14 E N -2.448 117.928 120.200 0.293 0.000 2.058 14 E HA -0.316 4.308 4.350 0.149 -0.184 0.194 14 E C 2.066 178.689 176.600 0.038 0.000 0.997 14 E CA 3.309 59.791 56.400 0.138 0.000 0.801 14 E CB -0.753 28.993 29.700 0.076 0.000 0.746 14 E HN 0.221 8.751 8.360 0.284 0.000 0.450 15 c N -3.610 114.946 118.600 -0.073 0.000 2.422 15 c HA -0.128 4.290 4.570 -0.253 0.000 0.279 15 c C 1.608 175.502 174.090 -0.327 0.000 1.305 15 c CA 2.016 58.175 56.329 -0.283 0.000 1.757 15 c CB -1.848 40.425 42.510 -0.394 0.000 1.962 15 c HN -0.010 8.188 8.230 -0.054 0.000 0.499 16 F N -1.583 118.328 119.950 -0.065 0.000 2.113 16 F HA -0.293 4.163 4.527 -0.118 0.000 0.297 16 F C 2.179 177.966 175.800 -0.023 0.000 1.103 16 F CA 1.971 59.958 58.000 -0.022 0.000 1.248 16 F CB -0.164 38.926 39.000 0.151 0.000 0.999 16 F HN -0.574 7.600 8.300 0.001 0.127 0.475 17 E N -1.925 118.418 120.200 0.237 0.000 2.268 17 E HA -0.258 4.165 4.350 0.123 0.000 0.195 17 E C 1.463 178.075 176.600 0.021 0.000 0.995 17 E CA 2.335 58.805 56.400 0.118 0.000 0.836 17 E CB -0.413 29.348 29.700 0.102 0.000 0.763 17 E HN -0.412 8.129 8.360 0.302 0.000 0.491 18 R N -1.499 118.976 120.500 -0.041 0.000 2.568 18 R HA 0.091 4.395 4.340 -0.060 0.000 0.288 18 R C -0.309 175.891 176.300 -0.167 0.000 1.077 18 R CA -0.613 55.429 56.100 -0.096 0.000 1.102 18 R CB -0.249 29.984 30.300 -0.112 0.000 1.278 18 R HN -0.518 7.578 8.270 -0.046 0.146 0.560 19 L N 0.000 121.133 121.223 -0.151 0.000 2.949 19 L HA 0.000 4.127 4.340 -0.356 0.000 0.249 19 L CA 0.000 54.724 54.840 -0.193 0.000 0.813 19 L CB 0.000 41.998 42.059 -0.101 0.000 0.961 19 L HN 0.000 8.085 8.230 -0.077 0.099 0.502