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 1jwm_1_C DATA FIRST_RESID 306 DATA SEQUENCE PKYVKQNTLK LAT 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 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P C 0.000 177.228 177.300 -0.121 0.000 1.155 306 P CA 0.000 63.037 63.100 -0.105 0.000 0.800 306 P CB 0.000 31.612 31.700 -0.147 0.000 0.726 307 K N 2.155 122.494 120.400 -0.102 0.000 2.265 307 K HA 0.457 4.777 4.320 0.000 0.000 0.267 307 K C -0.774 175.783 176.600 -0.071 0.000 0.994 307 K CA -0.611 55.643 56.287 -0.055 0.000 0.860 307 K CB 0.619 33.114 32.500 -0.009 0.000 1.099 307 K HN 0.326 nan 8.250 nan 0.000 0.448 308 Y N 2.169 122.469 120.300 -0.000 0.000 2.511 308 Y HA 0.079 4.629 4.550 -0.000 0.000 0.332 308 Y C 0.142 176.042 175.900 -0.000 0.000 1.177 308 Y CA 0.089 58.189 58.100 -0.000 0.000 1.422 308 Y CB 0.905 39.365 38.460 -0.000 0.000 1.271 308 Y HN 0.178 nan 8.280 nan 0.000 0.550 309 V N 4.893 124.915 119.914 0.179 0.000 2.555 309 V HA 0.355 4.475 4.120 0.000 0.000 0.302 309 V C -0.320 175.830 176.094 0.093 0.000 1.038 309 V CA -1.348 61.012 62.300 0.101 0.000 0.887 309 V CB 1.675 33.531 31.823 0.055 0.000 0.991 309 V HN 0.705 nan 8.190 nan 0.000 0.434 310 K N 3.393 123.828 120.400 0.060 0.000 2.106 310 K HA 0.623 4.943 4.320 0.000 0.000 0.246 310 K C -0.628 175.989 176.600 0.028 0.000 0.987 310 K CA -0.885 55.425 56.287 0.038 0.000 0.904 310 K CB 1.331 33.845 32.500 0.023 0.000 1.071 310 K HN 0.389 nan 8.250 nan 0.000 0.453 311 Q N 1.369 121.181 119.800 0.020 0.000 2.230 311 Q HA 0.269 4.609 4.340 0.000 0.000 0.253 311 Q C -0.861 175.145 176.000 0.011 0.000 0.919 311 Q CA -0.681 55.131 55.803 0.015 0.000 0.908 311 Q CB 1.629 30.375 28.738 0.013 0.000 1.245 311 Q HN 0.601 nan 8.270 nan 0.000 0.437 312 N N 1.151 119.856 118.700 0.009 0.000 2.499 312 N HA 0.168 4.908 4.740 0.000 0.000 0.281 312 N C -0.526 174.987 175.510 0.005 0.000 1.098 312 N CA 0.001 53.055 53.050 0.007 0.000 0.979 312 N CB 0.963 39.454 38.487 0.007 0.000 1.121 312 N HN 0.434 nan 8.380 nan 0.000 0.466 313 T N 0.113 114.669 114.554 0.003 0.000 2.870 313 T HA 0.327 4.677 4.350 0.000 0.000 0.300 313 T C 0.715 175.416 174.700 0.002 0.000 0.989 313 T CA -0.527 61.574 62.100 0.002 0.000 1.139 313 T CB 0.253 69.121 68.868 0.001 0.000 0.920 313 T HN 0.205 nan 8.240 nan 0.000 0.537 314 L N 2.428 123.652 121.223 0.002 0.000 2.334 314 L HA 0.431 4.771 4.340 0.000 0.000 0.277 314 L C 0.668 177.538 176.870 0.001 0.000 1.075 314 L CA -1.069 53.772 54.840 0.002 0.000 0.804 314 L CB 0.843 42.903 42.059 0.002 0.000 1.174 314 L HN 0.556 nan 8.230 nan 0.000 0.438 315 K N 2.433 122.833 120.400 0.001 0.000 2.237 315 K HA 0.401 4.721 4.320 0.000 0.000 0.270 315 K C -0.501 176.100 176.600 0.001 0.000 1.015 315 K CA -0.227 56.060 56.287 0.001 0.000 0.949 315 K CB 0.651 33.151 32.500 0.001 0.000 0.976 315 K HN 0.367 nan 8.250 nan 0.000 0.472 316 L N 1.825 123.048 121.223 0.000 0.000 2.456 316 L HA 0.272 4.613 4.340 0.000 0.000 0.257 316 L C 0.449 177.319 176.870 0.000 0.000 1.162 316 L CA -0.841 53.999 54.840 0.000 0.000 0.808 316 L CB 0.839 42.898 42.059 0.000 0.000 1.136 316 L HN 0.718 nan 8.230 nan 0.000 0.466 317 A N 1.553 124.373 122.820 0.000 0.000 2.520 317 A HA 0.396 4.716 4.320 0.000 0.000 0.245 317 A C 0.138 177.722 177.584 0.000 0.000 1.072 317 A CA 0.076 52.113 52.037 0.000 0.000 0.761 317 A CB -0.126 18.874 19.000 0.000 0.000 1.004 317 A HN 0.749 nan 8.150 nan 0.000 0.499 318 T N 0.000 114.554 114.554 0.000 0.000 0.000 318 T HA 0.000 4.350 4.350 0.000 0.000 0.000 318 T CA 0.000 62.100 62.100 0.000 0.000 0.000 318 T CB 0.000 68.868 68.868 0.000 0.000 0.000 318 T HN 0.000 nan 8.240 nan 0.000 0.000