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 2rlj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAAIGLAWIP YFGPAA 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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.976 3.960 0.026 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 A N -0.845 121.983 122.820 0.014 0.000 2.872 2 A HA -0.377 3.942 4.320 -0.002 0.000 0.273 2 A C -0.372 177.220 177.584 0.013 0.000 1.442 2 A CA 0.422 52.462 52.037 0.005 0.000 0.801 2 A CB -0.888 18.109 19.000 -0.006 0.000 1.031 2 A HN 0.178 8.340 8.150 0.020 0.000 0.582 3 A N -2.406 120.429 122.820 0.024 0.000 2.106 3 A HA 0.595 4.927 4.320 0.020 0.000 0.218 3 A C 0.967 178.573 177.584 0.038 0.000 1.718 3 A CA 1.853 53.906 52.037 0.026 0.000 0.768 3 A CB 0.461 19.476 19.000 0.025 0.000 1.321 3 A HN 0.433 8.576 8.150 0.030 0.025 0.567 4 I N -2.475 118.125 120.570 0.050 0.000 4.676 4 I HA 0.320 4.532 4.170 0.069 0.000 0.306 4 I C 1.296 177.468 176.117 0.093 0.000 1.178 4 I CA 0.918 62.258 61.300 0.066 0.000 1.335 4 I CB 0.636 38.668 38.000 0.053 0.000 1.541 4 I HN -0.101 8.139 8.210 0.049 0.000 0.469 5 G N 0.735 109.586 108.800 0.085 0.000 2.499 5 G HA2 -0.163 3.854 3.960 0.096 0.000 0.221 5 G HA3 -0.163 3.848 3.960 0.086 0.000 0.221 5 G C 0.359 175.369 174.900 0.184 0.000 1.109 5 G CA 1.639 46.803 45.100 0.106 0.000 0.749 5 G HN -0.144 8.185 8.290 0.066 0.000 0.568 6 L N -0.100 121.224 121.223 0.168 0.000 2.784 6 L HA 0.208 4.798 4.340 0.417 0.000 0.241 6 L C -1.701 175.223 176.870 0.090 0.000 1.352 6 L CA -0.764 54.192 54.840 0.193 0.000 0.911 6 L CB 0.279 42.389 42.059 0.085 0.000 1.227 6 L HN -0.664 7.588 8.230 0.112 0.045 0.501 7 A N 1.200 124.143 122.820 0.206 0.000 2.855 7 A HA 0.273 4.633 4.320 0.066 0.000 0.301 7 A C -1.224 176.526 177.584 0.277 0.000 1.076 7 A CA 0.215 52.346 52.037 0.156 0.000 1.004 7 A CB -0.739 18.349 19.000 0.148 0.000 1.152 7 A HN -0.128 8.221 8.150 0.332 0.000 0.531 8 W N -2.389 118.989 121.300 0.131 0.000 3.231 8 W HA 0.138 4.865 4.660 0.112 0.000 0.234 8 W C 0.236 176.900 176.519 0.243 0.000 1.099 8 W CA 0.400 57.811 57.345 0.110 0.000 1.467 8 W CB 0.188 29.642 29.460 -0.010 0.000 0.800 8 W HN -0.192 7.803 8.180 -0.205 0.062 0.739 9 I N 3.555 123.543 120.570 -0.970 0.000 2.286 9 I HA -0.100 3.574 4.170 -0.828 0.000 0.248 9 I C -1.294 174.799 176.117 -0.040 0.000 1.115 9 I CA 3.500 64.293 61.300 -0.845 0.000 1.392 9 I CB -1.782 35.497 38.000 -1.201 0.000 1.065 9 I HN -0.127 7.110 8.210 -1.622 0.000 0.418 10 P HA -0.300 4.115 4.420 -0.008 0.000 0.219 10 P C 1.384 178.753 177.300 0.115 0.000 1.149 10 P CA 2.616 65.746 63.100 0.051 0.000 0.835 10 P CB -1.088 30.627 31.700 0.024 0.000 0.778 11 Y N -3.492 116.854 120.300 0.075 0.000 2.224 11 Y HA -0.329 4.206 4.550 -0.025 0.000 0.289 11 Y C 2.210 178.069 175.900 -0.069 0.000 1.146 11 Y CA 2.611 60.716 58.100 0.009 0.000 1.182 11 Y CB -0.466 37.996 38.460 0.003 0.000 0.983 11 Y HN -0.786 7.880 8.280 0.728 0.051 0.524 12 F N -4.593 115.419 119.950 0.104 0.000 2.335 12 F HA 0.029 4.593 4.527 0.062 0.000 0.296 12 F C 0.371 176.165 175.800 -0.010 0.000 1.091 12 F CA 1.512 59.534 58.000 0.037 0.000 1.399 12 F CB 0.906 39.910 39.000 0.007 0.000 1.067 12 F HN -0.027 8.586 8.300 0.742 0.132 0.520 13 G N -2.032 106.860 108.800 0.153 0.000 2.621 13 G HA2 -0.071 3.902 3.960 0.023 0.000 0.355 13 G HA3 -0.071 3.921 3.960 0.054 0.000 0.355 13 G C -2.554 172.348 174.900 0.004 0.000 1.509 13 G CA -0.662 44.469 45.100 0.052 0.000 1.000 13 G HN -0.768 7.537 8.290 0.176 0.091 0.646 14 P HA -0.260 4.120 4.420 -0.067 0.000 0.216 14 P C 0.526 177.801 177.300 -0.042 0.000 1.150 14 P CA 1.523 64.597 63.100 -0.044 0.000 0.843 14 P CB 0.330 32.008 31.700 -0.036 0.000 0.787 15 A N -1.463 121.342 122.820 -0.025 0.000 3.293 15 A HA 0.150 4.454 4.320 -0.027 0.000 0.282 15 A C -0.139 177.437 177.584 -0.013 0.000 1.394 15 A CA -0.857 51.168 52.037 -0.021 0.000 1.118 15 A CB -0.976 18.015 19.000 -0.014 0.000 1.133 15 A HN -0.237 7.890 8.150 -0.017 0.013 0.627 16 A N 0.000 122.808 122.820 -0.020 0.000 2.254 16 A HA 0.000 4.329 4.320 0.016 0.000 0.244 16 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 16 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 16 A HN 0.000 8.058 8.150 -0.038 0.069 0.486