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 1gnb_1_A DATA FIRST_RESID 87 DATA SEQUENCE TcEIcAYAAc TGc 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 87 T HA 0.000 4.359 4.350 0.016 0.000 0.228 87 T C 0.000 174.714 174.700 0.024 0.000 1.109 87 T CA 0.000 62.111 62.100 0.019 0.000 1.349 87 T CB 0.000 68.881 68.868 0.021 0.000 0.612 88 c N 1.196 119.810 118.600 0.023 0.000 3.323 88 c HA 0.045 4.629 4.570 0.024 0.000 0.324 88 c C -0.770 173.327 174.090 0.012 0.000 1.428 88 c CA -0.519 55.824 56.329 0.024 0.000 1.368 88 c CB 1.693 44.226 42.510 0.038 0.000 1.731 88 c HN -0.535 7.706 8.230 0.019 0.000 0.455 89 E N 0.818 121.022 120.200 0.006 0.000 2.451 89 E HA 0.018 4.368 4.350 -0.001 0.000 0.256 89 E C 0.513 177.109 176.600 -0.008 0.000 1.294 89 E CA -0.537 55.861 56.400 -0.002 0.000 1.005 89 E CB 0.734 30.430 29.700 -0.007 0.000 0.990 89 E HN 0.297 8.662 8.360 0.008 0.000 0.505 90 I N 1.246 121.809 120.570 -0.013 0.000 2.501 90 I HA -0.272 3.890 4.170 -0.014 0.000 0.305 90 I C -0.715 175.381 176.117 -0.035 0.000 1.197 90 I CA 1.008 62.297 61.300 -0.019 0.000 1.793 90 I CB -1.934 36.057 38.000 -0.016 0.000 1.521 90 I HN 0.096 8.299 8.210 -0.012 0.000 0.843 91 c N 6.384 124.957 118.600 -0.045 0.000 2.994 91 c HA 0.496 5.007 4.570 -0.100 0.000 0.305 91 c C -0.394 173.633 174.090 -0.105 0.000 1.251 91 c CA -1.450 54.824 56.329 -0.092 0.000 1.478 91 c CB 3.541 45.987 42.510 -0.106 0.000 1.922 91 c HN 0.223 8.400 8.230 -0.028 0.037 0.472 92 A N 2.637 125.342 122.820 -0.192 0.000 1.903 92 A HA -0.202 4.080 4.320 -0.063 0.000 0.219 92 A C 0.279 177.867 177.584 0.007 0.000 1.191 92 A CA 2.335 54.288 52.037 -0.141 0.000 0.638 92 A CB 0.059 18.911 19.000 -0.247 0.000 0.823 92 A HN 0.580 8.585 8.150 -0.241 0.000 0.451 93 Y N -1.278 119.022 120.300 -0.000 0.000 2.584 93 Y HA -0.079 4.471 4.550 -0.000 0.000 0.351 93 Y C 0.944 176.844 175.900 -0.000 0.000 1.030 93 Y CA -2.775 55.325 58.100 -0.000 0.000 1.332 93 Y CB -2.054 36.406 38.460 -0.000 0.000 1.148 93 Y HN -0.753 7.284 8.280 -0.404 0.000 0.528 94 A N 7.599 130.506 122.820 0.146 0.000 1.948 94 A HA -0.396 3.961 4.320 0.062 0.000 0.220 94 A C 0.664 178.293 177.584 0.075 0.000 1.177 94 A CA 3.062 55.148 52.037 0.081 0.000 0.636 94 A CB -0.336 18.698 19.000 0.056 0.000 0.815 94 A HN 0.303 8.541 8.150 0.148 0.000 0.449 95 A N -5.646 117.224 122.820 0.083 0.000 2.238 95 A HA -0.126 4.217 4.320 0.039 0.000 0.208 95 A C -0.895 176.734 177.584 0.075 0.000 1.177 95 A CA -0.431 51.638 52.037 0.054 0.000 0.804 95 A CB -0.603 18.408 19.000 0.018 0.000 0.823 95 A HN 0.007 8.202 8.150 0.098 0.014 0.482 96 c N -4.996 113.685 118.600 0.135 0.000 4.454 96 c HA -0.260 4.472 4.570 0.173 -0.058 0.298 96 c C -0.188 174.000 174.090 0.164 0.000 1.384 96 c CA -0.180 56.234 56.329 0.142 0.000 2.002 96 c CB -2.892 39.663 42.510 0.074 0.000 1.249 96 c HN 0.106 8.217 8.230 0.163 0.216 0.783 97 T N 1.723 116.398 114.554 0.202 0.000 4.647 97 T HA -0.194 4.173 4.350 0.029 0.000 0.224 97 T C 0.571 175.377 174.700 0.176 0.000 0.928 97 T CA 1.702 63.841 62.100 0.065 0.000 0.969 97 T CB -2.002 66.736 68.868 -0.216 0.000 1.425 97 T HN 0.050 8.384 8.240 0.206 0.029 1.045 98 G N 2.972 111.873 108.800 0.170 0.000 2.351 98 G HA2 -0.396 3.624 3.960 0.101 0.000 0.297 98 G HA3 -0.396 3.640 3.960 0.127 0.000 0.297 98 G C -0.803 174.236 174.900 0.231 0.000 1.054 98 G CA 0.580 45.774 45.100 0.156 0.000 1.123 98 G HN 0.084 8.388 8.290 0.129 0.064 0.512 99 c N 0.000 118.707 118.600 0.178 0.000 0.000 99 c HA 0.000 4.453 4.570 -0.195 0.000 0.000 99 c CA 0.000 56.299 56.329 -0.050 0.000 0.000 99 c CB 0.000 42.422 42.510 -0.147 0.000 0.000 99 c HN 0.000 8.326 8.230 0.159 0.000 0.000