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 1wco_1_N DATA FIRST_RESID 1 DATA SEQUENCE IXXIXLCXPG CKXGALMGCN MKXAXCNCSI HVXK 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 10 G N 1.827 110.627 108.800 0.000 0.000 2.777 10 G HA2 0.020 3.980 3.960 0.000 0.000 0.211 10 G HA3 0.020 3.980 3.960 0.000 0.000 0.211 10 G C -0.161 174.739 174.900 0.000 0.000 1.149 10 G CA 0.419 45.520 45.100 0.000 0.000 0.785 10 G HN 0.300 8.590 8.290 0.000 0.000 0.536 11 C N -2.555 116.745 119.300 0.000 0.000 2.432 11 C HA -0.062 4.398 4.460 0.000 0.000 0.280 11 C C -0.106 174.884 174.990 0.000 0.000 1.353 11 C CA 0.301 59.319 59.018 0.000 0.000 1.766 11 C CB -1.372 26.368 27.740 0.000 0.000 1.924 11 C HN 0.169 8.348 8.230 0.000 0.051 0.509 15 A N -0.467 122.353 122.820 0.000 0.000 2.225 15 A HA -0.023 4.297 4.320 0.000 0.000 0.215 15 A C 0.772 178.356 177.584 0.000 0.000 1.164 15 A CA 2.054 54.091 52.037 0.000 0.000 0.710 15 A CB -0.480 18.520 19.000 0.000 0.000 0.780 15 A HN 0.206 8.356 8.150 0.000 0.000 0.473 16 L N -4.885 116.338 121.223 0.000 0.000 2.478 16 L HA -0.114 4.226 4.340 -0.000 0.000 0.223 16 L C 0.870 177.740 176.870 -0.000 0.000 1.140 16 L CA 1.512 56.352 54.840 -0.000 0.000 0.842 16 L CB -0.130 41.929 42.059 -0.000 0.000 0.953 16 L HN -0.560 7.565 8.230 0.000 0.105 0.452 17 M N -4.191 115.409 119.600 0.000 0.000 1.686 17 M HA 0.027 4.507 4.480 -0.000 0.000 0.198 17 M C 0.207 176.507 176.300 0.000 0.000 1.210 17 M CA 0.710 56.011 55.300 0.000 0.000 0.885 17 M CB 3.045 35.645 32.600 0.000 0.000 1.669 17 M HN 0.043 8.157 8.290 0.000 0.176 0.612 18 G N -0.896 107.905 108.800 0.000 0.000 2.131 18 G HA2 -0.247 3.714 3.960 0.000 0.000 0.223 18 G HA3 -0.247 3.735 3.960 0.000 -0.022 0.223 18 G C 0.139 175.039 174.900 0.000 0.000 0.990 18 G CA 0.000 45.100 45.100 0.000 0.000 0.671 18 G HN 0.186 8.388 8.290 0.000 0.088 0.521 19 C N -2.389 116.911 119.300 0.000 0.000 2.910 19 C HA -0.361 4.099 4.460 0.000 0.000 0.282 19 C C 1.233 176.223 174.990 0.000 0.000 1.027 19 C CA -0.382 58.636 59.018 0.000 0.000 2.632 19 C CB -2.981 24.759 27.740 0.001 0.000 1.573 19 C HN -0.088 8.102 8.230 0.000 0.041 0.443 20 N N 4.051 122.751 118.700 0.000 0.000 2.009 20 N HA -0.271 4.469 4.740 0.000 0.000 0.195 20 N C 1.215 176.726 175.510 0.000 0.000 1.076 20 N CA 1.767 54.818 53.050 0.000 0.000 0.863 20 N CB 0.255 38.742 38.487 0.000 0.000 1.062 20 N HN 0.261 8.641 8.380 0.000 0.000 0.425 21 M N -6.020 113.581 119.600 0.000 0.000 2.875 21 M HA -0.382 4.098 4.480 0.001 0.000 0.178 21 M C -1.501 174.799 176.300 0.001 0.000 0.644 21 M CA 0.597 55.898 55.300 0.001 0.000 0.665 21 M CB -0.494 32.107 32.600 0.001 0.000 2.406 21 M HN 0.348 8.638 8.290 0.000 0.000 0.333 27 N N 0.456 119.147 118.700 -0.015 0.000 2.282 27 N HA 0.073 4.797 4.740 -0.026 0.000 0.240 27 N C -0.661 174.829 175.510 -0.033 0.000 1.182 27 N CA -0.362 52.674 53.050 -0.023 0.000 0.874 27 N CB -0.718 37.757 38.487 -0.020 0.000 1.126 27 N HN 0.120 8.493 8.380 -0.012 0.000 0.516 28 C N 2.443 121.725 119.300 -0.029 0.000 3.057 28 C HA 0.112 4.551 4.460 -0.035 0.000 0.563 28 C C 0.092 175.041 174.990 -0.068 0.000 1.129 28 C CA -1.014 57.984 59.018 -0.033 0.000 1.284 28 C CB -2.327 25.406 27.740 -0.011 0.000 1.532 28 C HN 0.022 8.155 8.230 -0.020 0.085 0.631 29 S N 1.365 116.998 115.700 -0.113 0.000 2.561 29 S HA -0.091 4.235 4.470 -0.239 0.000 0.225 29 S C 0.560 174.931 174.600 -0.381 0.000 0.977 29 S CA 0.565 58.625 58.200 -0.233 0.000 0.926 29 S CB 0.142 63.232 63.200 -0.183 0.000 0.769 29 S HN -0.172 8.014 8.310 -0.088 0.071 0.533 30 I N -1.535 118.925 120.570 -0.183 0.000 2.906 30 I HA -0.199 3.908 4.170 -0.105 0.000 0.301 30 I C -0.105 175.992 176.117 -0.034 0.000 1.221 30 I CA 1.156 62.393 61.300 -0.105 0.000 1.435 30 I CB 0.105 38.089 38.000 -0.027 0.000 1.345 30 I HN -0.533 7.533 8.210 -0.115 0.074 0.558 31 H N 6.010 125.080 119.070 -0.000 0.000 3.287 31 H HA 0.002 4.558 4.556 -0.000 0.000 0.151 31 H C 0.680 176.008 175.328 -0.000 0.000 1.116 31 H CA 0.025 56.073 56.048 -0.000 0.000 1.132 31 H CB 1.129 30.891 29.762 -0.000 0.000 1.219 31 H HN 0.100 8.401 8.280 0.034 0.000 0.361 34 K N 0.000 120.413 120.400 0.022 0.000 2.780 34 K HA 0.000 4.329 4.320 0.016 0.000 0.191 34 K CA 0.000 56.297 56.287 0.017 0.000 0.838 34 K CB 0.000 32.507 32.500 0.011 0.000 1.064 34 K HN 0.000 8.265 8.250 0.025 0.000 0.543