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 1k43_6_A DATA FIRST_RESID 1 DATA SEQUENCE RGKWTYNGIT YEGR 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 R HA 0.000 4.374 4.340 0.056 0.000 0.208 1 R C 0.000 176.387 176.300 0.145 0.000 0.893 1 R CA 0.000 56.157 56.100 0.095 0.000 0.921 1 R CB 0.000 30.360 30.300 0.099 0.000 0.687 2 G N -1.675 107.275 108.800 0.250 0.000 4.386 2 G HA2 -0.024 4.044 3.960 0.180 0.000 0.183 2 G HA3 -0.024 4.018 3.960 0.137 0.000 0.183 2 G C -2.364 172.666 174.900 0.216 0.000 1.226 2 G CA 0.382 45.605 45.100 0.204 0.000 0.926 2 G HN 0.170 8.693 8.290 0.387 0.000 0.306 3 K N 2.026 122.559 120.400 0.221 0.000 2.443 3 K HA 0.387 4.751 4.320 -0.169 -0.145 0.252 3 K C -1.644 175.107 176.600 0.252 0.000 0.933 3 K CA -0.715 55.611 56.287 0.065 0.000 0.792 3 K CB 2.844 35.346 32.500 0.003 0.000 1.185 3 K HN -0.329 8.060 8.250 0.232 0.000 0.425 4 W N 1.635 123.000 121.300 0.108 0.000 2.839 4 W HA 0.397 5.112 4.660 0.092 0.000 0.334 4 W C -1.853 174.758 176.519 0.154 0.000 1.064 4 W CA -2.115 55.306 57.345 0.126 0.000 1.236 4 W CB 1.658 31.198 29.460 0.134 0.000 1.405 4 W HN 0.873 8.569 8.180 -0.599 0.124 0.478 5 T N 0.527 115.245 114.554 0.274 0.000 2.809 5 T HA 0.605 5.271 4.350 0.089 -0.262 0.284 5 T C -1.392 173.468 174.700 0.267 0.000 0.992 5 T CA -1.622 60.575 62.100 0.162 0.000 0.957 5 T CB 2.003 70.903 68.868 0.054 0.000 0.942 5 T HN 0.143 8.549 8.240 0.277 0.000 0.439 6 Y N 7.348 127.717 120.300 0.115 0.000 2.331 6 Y HA 0.119 4.731 4.550 0.102 0.000 0.326 6 Y C -0.829 175.108 175.900 0.062 0.000 1.020 6 Y CA -0.476 57.698 58.100 0.122 0.000 1.136 6 Y CB 2.184 40.777 38.460 0.221 0.000 1.157 6 Y HN 0.436 8.753 8.280 0.226 0.098 0.444 7 N N 8.539 127.002 118.700 -0.394 0.000 2.829 7 N HA -0.308 4.247 4.740 -0.308 0.000 0.250 7 N C -0.150 175.209 175.510 -0.251 0.000 1.090 7 N CA 0.435 53.212 53.050 -0.454 0.000 0.781 7 N CB -0.591 37.406 38.487 -0.816 0.000 1.124 7 N HN 0.766 9.067 8.380 -0.131 0.000 0.559 8 G N -5.626 103.079 108.800 -0.158 0.000 2.175 8 G HA2 -0.423 3.485 3.960 -0.087 0.000 0.244 8 G HA3 -0.423 3.466 3.960 -0.120 0.000 0.244 8 G C -1.002 173.802 174.900 -0.160 0.000 0.982 8 G CA -0.149 44.877 45.100 -0.124 0.000 0.641 8 G HN -0.014 8.178 8.290 -0.108 0.033 0.527 9 I N 3.028 123.476 120.570 -0.203 0.000 2.291 9 I HA -0.041 3.937 4.170 -0.319 0.000 0.292 9 I C -0.808 175.053 176.117 -0.427 0.000 1.064 9 I CA -0.689 60.410 61.300 -0.335 0.000 1.269 9 I CB 0.035 37.826 38.000 -0.348 0.000 1.418 9 I HN -0.436 7.459 8.210 -0.194 0.199 0.485 10 T N 10.237 124.541 114.554 -0.415 0.000 2.851 10 T HA 0.050 4.383 4.350 -0.241 -0.127 0.298 10 T C -0.937 173.405 174.700 -0.597 0.000 0.977 10 T CA 1.376 63.258 62.100 -0.364 0.000 1.126 10 T CB 0.603 69.333 68.868 -0.230 0.000 0.916 10 T HN 0.387 8.419 8.240 -0.347 0.000 0.529 11 Y N 7.012 127.011 120.300 -0.501 0.000 2.488 11 Y HA 0.135 4.277 4.550 -0.679 0.000 0.330 11 Y C -1.240 173.814 175.900 -1.410 0.000 1.013 11 Y CA -1.602 55.879 58.100 -1.032 0.000 1.304 11 Y CB 2.210 39.719 38.460 -1.584 0.000 1.098 11 Y HN 1.136 9.077 8.280 -0.372 0.115 0.498 12 E N 5.217 125.083 120.200 -0.558 0.000 1.856 12 E HA 0.109 4.384 4.350 -0.374 -0.149 0.263 12 E C 0.280 176.773 176.600 -0.178 0.000 1.137 12 E CA -0.296 55.899 56.400 -0.341 0.000 1.007 12 E CB -1.680 27.929 29.700 -0.150 0.000 1.117 12 E HN 0.362 8.516 8.360 -0.342 0.000 0.438 13 G N 3.043 111.823 108.800 -0.033 0.000 2.838 13 G HA2 -0.412 3.829 3.960 0.468 0.000 0.215 13 G HA3 -0.412 4.085 3.960 0.895 0.000 0.215 13 G C -0.269 174.764 174.900 0.223 0.000 1.327 13 G CA 1.218 46.592 45.100 0.457 0.000 0.802 13 G HN -0.160 7.939 8.290 -0.280 0.023 0.658 14 R N 0.000 120.630 120.500 0.217 0.000 2.786 14 R HA 0.000 4.406 4.340 0.111 0.000 0.208 14 R CA 0.000 56.173 56.100 0.122 0.000 0.921 14 R CB 0.000 30.365 30.300 0.108 0.000 0.687 14 R HN 0.000 8.446 8.270 0.293 0.000 0.535