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 2ksa_1_B DATA FIRST_RESID 365 DATA SEQUENCE RPKPQQFFGL M 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 365 R HA 0.000 4.364 4.340 0.040 0.000 0.208 365 R C 0.000 176.320 176.300 0.033 0.000 0.893 365 R CA 0.000 56.116 56.100 0.027 0.000 0.921 365 R CB 0.000 30.307 30.300 0.012 0.000 0.687 366 P HA 0.087 4.551 4.420 0.074 0.000 0.271 366 P C -0.973 176.338 177.300 0.019 0.000 1.216 366 P CA -0.305 62.852 63.100 0.095 0.000 0.776 366 P CB 0.725 32.552 31.700 0.211 0.000 0.881 367 K N 2.972 123.372 120.400 0.000 0.000 2.379 367 K HA 0.135 4.383 4.320 -0.120 0.000 0.284 367 K C -0.079 176.358 176.600 -0.270 0.000 1.044 367 K CA -1.190 55.041 56.287 -0.093 0.000 0.974 367 K CB -0.670 31.810 32.500 -0.033 0.000 0.962 367 K HN 0.050 8.326 8.250 0.042 0.000 0.474 368 P HA -0.166 2.584 4.420 -2.783 0.000 0.223 368 P C 1.238 178.266 177.300 -0.452 0.000 1.151 368 P CA 1.950 64.379 63.100 -1.118 0.000 0.787 368 P CB 0.362 31.601 31.700 -0.768 0.000 0.788 369 Q N -1.123 118.578 119.800 -0.165 0.000 2.135 369 Q HA -0.291 4.058 4.340 0.014 0.000 0.204 369 Q C 2.032 178.114 176.000 0.136 0.000 0.981 369 Q CA 3.575 59.381 55.803 0.005 0.000 0.856 369 Q CB -0.735 28.008 28.738 0.009 0.000 0.902 369 Q HN 0.412 8.536 8.270 -0.175 0.041 0.425 370 Q N -2.556 117.342 119.800 0.163 0.000 2.436 370 Q HA -0.196 4.240 4.340 0.160 0.000 0.209 370 Q C 2.034 178.248 176.000 0.357 0.000 0.965 370 Q CA 2.307 58.243 55.803 0.223 0.000 0.910 370 Q CB -0.476 28.375 28.738 0.188 0.000 0.980 370 Q HN -0.458 7.861 8.270 0.102 0.012 0.491 371 F N -0.343 119.654 119.950 0.078 0.000 2.095 371 F HA -0.374 4.183 4.527 0.050 0.000 0.298 371 F C 1.944 177.821 175.800 0.128 0.000 1.104 371 F CA 1.727 59.776 58.000 0.082 0.000 1.232 371 F CB -0.496 38.554 39.000 0.083 0.000 0.987 371 F HN -0.248 8.149 8.300 0.512 0.210 0.475 372 F N -0.211 119.867 119.950 0.213 0.000 2.102 372 F HA -0.218 4.368 4.527 0.097 0.000 0.298 372 F C 0.882 176.725 175.800 0.071 0.000 1.105 372 F CA 1.733 59.798 58.000 0.108 0.000 1.239 372 F CB 0.516 39.563 39.000 0.078 0.000 0.991 372 F HN -0.932 7.671 8.300 0.504 0.000 0.474 373 G N -2.017 106.729 108.800 -0.089 0.000 3.986 373 G HA2 0.207 3.932 3.960 -0.391 0.000 0.343 373 G HA3 0.207 4.036 3.960 -0.218 0.000 0.343 373 G C -0.703 174.163 174.900 -0.057 0.000 1.413 373 G CA -0.954 44.015 45.100 -0.219 0.000 1.143 373 G HN -0.470 7.916 8.290 0.161 0.000 0.488 374 L N 2.457 123.647 121.223 -0.056 0.000 2.046 374 L HA -0.258 4.219 4.340 0.030 -0.119 0.208 374 L C 0.878 177.731 176.870 -0.029 0.000 1.077 374 L CA 1.807 56.634 54.840 -0.022 0.000 0.747 374 L CB 0.408 42.433 42.059 -0.056 0.000 0.896 374 L HN 0.074 8.247 8.230 -0.096 0.000 0.432 375 M N 0.000 119.566 119.600 -0.057 0.000 0.000 375 M HA 0.000 4.458 4.480 -0.036 0.000 0.000 375 M CA 0.000 55.272 55.300 -0.046 0.000 0.000 375 M CB 0.000 32.564 32.600 -0.061 0.000 0.000 375 M HN 0.000 8.240 8.290 -0.084 0.000 0.000