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_X 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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.975 3.960 0.024 0.000 0.244 1 G C 0.000 174.912 174.900 0.020 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 G N -0.990 107.821 108.800 0.019 0.000 4.366 2 G HA2 -0.188 3.783 3.960 0.018 0.000 0.194 2 G HA3 -0.188 3.780 3.960 0.014 0.000 0.194 2 G C -1.206 173.701 174.900 0.011 0.000 1.275 2 G CA 0.293 45.403 45.100 0.016 0.000 0.847 2 G HN 0.204 8.505 8.290 0.018 0.000 0.299 3 N N -1.029 117.675 118.700 0.008 0.000 2.228 3 N HA 0.015 4.754 4.740 -0.001 0.000 0.299 3 N C -1.263 174.247 175.510 0.001 0.000 0.829 3 N CA 0.337 53.389 53.050 0.002 0.000 0.772 3 N CB 1.205 39.693 38.487 0.003 0.000 2.041 3 N HN -0.217 8.169 8.380 0.011 0.000 1.019 4 E N 2.651 122.857 120.200 0.010 0.000 2.070 4 E HA 0.087 4.446 4.350 0.014 0.000 0.282 4 E C -0.806 175.815 176.600 0.035 0.000 1.104 4 E CA -0.423 55.988 56.400 0.018 0.000 0.876 4 E CB -0.473 29.239 29.700 0.020 0.000 1.055 4 E HN -0.031 8.336 8.360 0.011 0.000 0.401 5 c N 6.621 125.246 118.600 0.041 0.000 2.176 5 c HA 0.142 4.783 4.570 0.119 0.000 0.329 5 c C -0.025 174.202 174.090 0.229 0.000 1.113 5 c CA -1.147 55.244 56.329 0.103 0.000 1.562 5 c CB -1.456 41.034 42.510 -0.033 0.000 2.040 5 c HN 0.624 8.865 8.230 0.019 0.000 0.460 6 D N 4.794 125.316 120.400 0.204 0.000 2.414 6 D HA -0.006 4.722 4.640 0.147 0.000 0.242 6 D C 0.385 176.829 176.300 0.241 0.000 1.129 6 D CA 0.185 54.283 54.000 0.163 0.000 0.885 6 D CB 1.474 42.302 40.800 0.048 0.000 1.198 6 D HN 0.221 8.678 8.370 0.144 0.000 0.437 7 I N 2.754 123.431 120.570 0.178 0.000 2.315 7 I HA -0.294 4.075 4.170 0.331 0.000 0.248 7 I C -0.311 175.564 176.117 -0.403 0.000 1.117 7 I CA 1.997 63.322 61.300 0.042 0.000 1.404 7 I CB 0.395 38.464 38.000 0.116 0.000 1.071 7 I HN 0.093 8.390 8.210 0.145 0.000 0.419 8 A N -1.843 120.839 122.820 -0.231 0.000 2.532 8 A HA 0.095 4.220 4.320 -0.324 0.000 0.273 8 A C -0.551 176.888 177.584 -0.242 0.000 1.342 8 A CA -0.669 51.218 52.037 -0.249 0.000 0.929 8 A CB -0.322 18.595 19.000 -0.139 0.000 1.051 8 A HN -0.120 7.963 8.150 -0.112 0.000 0.521 9 R N -2.288 118.030 120.500 -0.305 0.000 2.807 9 R HA 0.220 4.459 4.340 -0.168 0.000 0.276 9 R C -1.115 175.015 176.300 -0.283 0.000 0.979 9 R CA -1.855 54.121 56.100 -0.208 0.000 0.928 9 R CB 2.383 32.635 30.300 -0.081 0.000 1.191 9 R HN -0.653 7.189 8.270 -0.416 0.179 0.471 10 M N 2.816 122.312 119.600 -0.174 0.000 2.861 10 M HA -0.130 4.233 4.480 -0.195 0.000 0.347 10 M C -0.292 175.943 176.300 -0.108 0.000 1.791 10 M CA 0.886 56.093 55.300 -0.154 0.000 1.332 10 M CB -0.241 32.302 32.600 -0.094 0.000 2.040 10 M HN 0.269 8.482 8.290 -0.129 0.000 0.463 11 W N 7.154 128.237 121.300 -0.362 0.000 2.688 11 W HA -0.107 4.304 4.660 -0.414 0.000 0.402 11 W C -0.317 175.670 176.519 -0.887 0.000 1.188 11 W CA -2.053 54.923 57.345 -0.615 0.000 1.561 11 W CB -2.011 26.967 29.460 -0.803 0.000 1.653 11 W HN 0.290 8.316 8.180 -0.256 0.000 0.442 12 E N 2.853 122.898 120.200 -0.259 0.000 2.901 12 E HA -0.229 3.994 4.350 -0.213 0.000 0.284 12 E C 1.083 177.606 176.600 -0.128 0.000 1.473 12 E CA 0.308 56.593 56.400 -0.192 0.000 1.292 12 E CB 1.031 30.713 29.700 -0.029 0.000 1.013 12 E HN -0.500 7.795 8.360 -0.107 0.000 0.654 13 W N -1.290 120.092 121.300 0.138 0.000 2.354 13 W HA -0.305 4.653 4.660 0.496 0.000 0.315 13 W C 1.929 178.527 176.519 0.131 0.000 1.206 13 W CA 3.145 60.633 57.345 0.239 0.000 1.290 13 W CB -0.113 29.438 29.460 0.151 0.000 1.152 13 W HN 0.449 8.742 8.180 0.188 0.000 0.489 14 E N -2.435 117.946 120.200 0.302 0.000 2.085 14 E HA -0.313 4.322 4.350 0.152 -0.193 0.194 14 E C 2.054 178.680 176.600 0.044 0.000 0.994 14 E CA 3.309 59.795 56.400 0.143 0.000 0.801 14 E CB -0.773 28.976 29.700 0.082 0.000 0.743 14 E HN 0.242 8.778 8.360 0.294 0.000 0.453 15 c N -3.812 114.752 118.600 -0.060 0.000 2.435 15 c HA -0.114 4.310 4.570 -0.244 0.000 0.279 15 c C 1.510 175.407 174.090 -0.322 0.000 1.321 15 c CA 1.951 58.117 56.329 -0.272 0.000 1.752 15 c CB -1.785 40.497 42.510 -0.379 0.000 1.959 15 c HN -0.035 8.172 8.230 -0.038 0.000 0.500 16 F N -1.651 118.261 119.950 -0.064 0.000 2.102 16 F HA -0.286 4.166 4.527 -0.125 0.000 0.298 16 F C 2.262 178.047 175.800 -0.024 0.000 1.105 16 F CA 2.091 60.076 58.000 -0.024 0.000 1.239 16 F CB -0.118 38.972 39.000 0.149 0.000 0.991 16 F HN -0.586 7.599 8.300 0.012 0.123 0.474 17 E N -1.739 118.604 120.200 0.239 0.000 2.268 17 E HA -0.259 4.164 4.350 0.122 0.000 0.195 17 E C 1.563 178.176 176.600 0.020 0.000 0.995 17 E CA 2.420 58.891 56.400 0.118 0.000 0.836 17 E CB -0.494 29.267 29.700 0.102 0.000 0.763 17 E HN -0.328 8.215 8.360 0.305 0.000 0.491 18 R N -1.588 118.887 120.500 -0.041 0.000 2.449 18 R HA 0.050 4.354 4.340 -0.060 0.000 0.262 18 R C -0.140 176.062 176.300 -0.163 0.000 1.006 18 R CA -0.429 55.613 56.100 -0.097 0.000 1.104 18 R CB -0.115 30.115 30.300 -0.118 0.000 1.206 18 R HN -0.531 7.566 8.270 -0.044 0.147 0.538 19 L N 0.000 121.131 121.223 -0.154 0.000 2.949 19 L HA 0.000 4.133 4.340 -0.345 0.000 0.249 19 L CA 0.000 54.725 54.840 -0.191 0.000 0.813 19 L CB 0.000 41.996 42.059 -0.104 0.000 0.961 19 L HN 0.000 8.084 8.230 -0.083 0.096 0.502