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 2xaw_1_D DATA FIRST_RESID 365 DATA SEQUENCE VDTDDLSNFQ L 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 V HA 0.000 nan 4.120 nan 0.000 0.244 365 V C 0.000 176.091 176.094 -0.005 0.000 1.182 365 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 365 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 366 D N 0.479 120.876 120.400 -0.005 0.000 2.634 366 D HA 0.273 4.913 4.640 0.000 0.000 0.236 366 D C 0.884 177.186 176.300 0.003 0.000 1.323 366 D CA 0.482 54.482 54.000 0.001 0.000 0.884 366 D CB 1.118 41.920 40.800 0.004 0.000 1.496 366 D HN 0.751 nan 8.370 nan 0.000 0.525 367 T N -0.915 113.640 114.554 0.002 0.000 2.929 367 T HA -0.132 4.218 4.350 0.000 0.000 0.271 367 T C 1.421 176.129 174.700 0.013 0.000 1.085 367 T CA 0.771 62.873 62.100 0.004 0.000 1.125 367 T CB 0.207 69.076 68.868 0.002 0.000 0.874 367 T HN 0.252 nan 8.240 nan 0.000 0.494 368 D N 1.746 122.154 120.400 0.013 0.000 2.108 368 D HA -0.161 4.479 4.640 0.000 0.000 0.190 368 D C 1.909 178.225 176.300 0.026 0.000 0.995 368 D CA 1.841 55.852 54.000 0.018 0.000 0.834 368 D CB -0.382 40.426 40.800 0.014 0.000 0.967 368 D HN 0.363 nan 8.370 nan 0.000 0.446 369 D N -0.082 120.334 120.400 0.026 0.000 2.264 369 D HA -0.069 4.571 4.640 0.000 0.000 0.208 369 D C 2.338 178.671 176.300 0.056 0.000 0.966 369 D CA 0.353 54.376 54.000 0.037 0.000 0.864 369 D CB -0.078 40.740 40.800 0.030 0.000 0.933 369 D HN 0.183 nan 8.370 nan 0.000 0.499 370 L N 0.089 121.336 121.223 0.040 0.000 2.007 370 L HA -0.128 4.212 4.340 0.000 0.000 0.205 370 L C 2.555 179.476 176.870 0.086 0.000 1.073 370 L CA 1.256 56.121 54.840 0.042 0.000 0.744 370 L CB -0.813 41.245 42.059 -0.002 0.000 0.898 370 L HN 0.081 nan 8.230 nan 0.000 0.435 371 S N -0.036 115.701 115.700 0.062 0.000 2.444 371 S HA -0.226 4.244 4.470 0.000 0.000 0.244 371 S C 1.513 176.169 174.600 0.092 0.000 1.025 371 S CA 1.513 59.754 58.200 0.068 0.000 0.995 371 S CB -0.831 62.394 63.200 0.042 0.000 0.781 371 S HN 0.429 nan 8.310 nan 0.000 0.496 372 N N 0.774 119.534 118.700 0.100 0.000 2.588 372 N HA 0.114 4.854 4.740 0.000 0.000 0.190 372 N C -0.030 175.547 175.510 0.112 0.000 1.094 372 N CA 0.501 53.606 53.050 0.091 0.000 0.921 372 N CB -0.438 38.100 38.487 0.085 0.000 0.959 372 N HN 0.517 nan 8.380 nan 0.000 0.448 373 F N 0.560 120.510 119.950 -0.000 0.000 2.403 373 F HA 0.334 4.861 4.527 -0.000 0.000 0.326 373 F C 0.067 175.867 175.800 -0.000 0.000 1.081 373 F CA -0.610 57.390 58.000 -0.000 0.000 1.041 373 F CB 1.094 40.094 39.000 -0.000 0.000 1.234 373 F HN -0.204 nan 8.300 nan 0.000 0.503 374 Q N 3.458 123.169 119.800 -0.150 0.000 2.285 374 Q HA 0.472 4.812 4.340 0.000 0.000 0.269 374 Q C -1.256 174.780 176.000 0.060 0.000 1.030 374 Q CA -0.677 55.120 55.803 -0.010 0.000 0.788 374 Q CB 2.516 31.201 28.738 -0.089 0.000 1.266 374 Q HN 0.531 nan 8.270 nan 0.000 0.438 375 L N 0.000 121.322 121.223 0.166 0.000 0.000 375 L HA 0.000 4.340 4.340 0.000 0.000 0.000 375 L CA 0.000 54.949 54.840 0.182 0.000 0.000 375 L CB 0.000 42.146 42.059 0.144 0.000 0.000 375 L HN 0.000 nan 8.230 nan 0.000 0.000