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 2xo5_1_F DATA FIRST_RESID 360 DATA SEQUENCE QIDSEVDTDD LSNFQL 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 360 Q HA 0.000 nan 4.340 nan 0.000 0.214 360 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 360 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 360 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 361 I N -0.080 120.486 120.570 -0.005 0.000 2.499 361 I HA 0.734 4.904 4.170 -0.001 0.000 0.296 361 I C -0.514 175.599 176.117 -0.005 0.000 0.992 361 I CA -0.489 60.807 61.300 -0.006 0.000 1.297 361 I CB 1.270 39.265 38.000 -0.007 0.000 1.410 361 I HN 0.525 nan 8.210 nan 0.000 0.507 362 D N 3.161 123.558 120.400 -0.006 0.000 2.440 362 D HA 0.300 4.940 4.640 -0.001 0.000 0.239 362 D C -0.160 176.136 176.300 -0.007 0.000 1.084 362 D CA -0.527 53.470 54.000 -0.005 0.000 0.843 362 D CB 1.640 42.438 40.800 -0.004 0.000 1.097 362 D HN 0.538 nan 8.370 nan 0.000 0.531 363 S N 2.607 118.303 115.700 -0.006 0.000 2.754 363 S HA -0.010 4.460 4.470 -0.001 0.000 0.223 363 S C 0.526 175.122 174.600 -0.007 0.000 0.951 363 S CA -0.311 57.885 58.200 -0.007 0.000 0.954 363 S CB -0.448 62.748 63.200 -0.007 0.000 0.780 363 S HN 0.621 nan 8.310 nan 0.000 0.509 364 E N 2.098 122.294 120.200 -0.006 0.000 2.265 364 E HA 0.219 4.569 4.350 -0.001 0.000 0.272 364 E C -0.925 175.671 176.600 -0.007 0.000 1.067 364 E CA -0.056 56.341 56.400 -0.005 0.000 0.900 364 E CB 0.393 30.090 29.700 -0.004 0.000 1.017 364 E HN 0.007 nan 8.360 nan 0.000 0.431 365 V N 4.400 124.310 119.914 -0.007 0.000 2.577 365 V HA 0.283 4.403 4.120 -0.001 0.000 0.303 365 V C -0.714 175.377 176.094 -0.005 0.000 1.042 365 V CA -1.050 61.245 62.300 -0.008 0.000 0.872 365 V CB 1.897 33.713 31.823 -0.012 0.000 0.998 365 V HN 0.717 nan 8.190 nan 0.000 0.423 366 D N 2.436 122.834 120.400 -0.003 0.000 2.233 366 D HA 0.434 5.073 4.640 -0.001 0.000 0.240 366 D C 1.027 177.328 176.300 0.002 0.000 1.074 366 D CA -0.087 53.913 54.000 0.001 0.000 0.838 366 D CB 2.244 43.047 40.800 0.004 0.000 1.124 366 D HN 0.549 nan 8.370 nan 0.000 0.475 367 T N 2.093 116.648 114.554 0.003 0.000 2.812 367 T HA -0.113 4.237 4.350 -0.001 0.000 0.264 367 T C 1.200 175.908 174.700 0.013 0.000 1.042 367 T CA 0.633 62.736 62.100 0.005 0.000 1.140 367 T CB -0.074 68.796 68.868 0.004 0.000 0.870 367 T HN 0.486 nan 8.240 nan 0.000 0.445 368 D N 1.322 121.730 120.400 0.013 0.000 2.154 368 D HA -0.196 4.444 4.640 -0.001 0.000 0.190 368 D C 1.917 178.232 176.300 0.025 0.000 1.003 368 D CA 1.672 55.682 54.000 0.017 0.000 0.849 368 D CB -0.251 40.557 40.800 0.014 0.000 0.942 368 D HN 0.287 nan 8.370 nan 0.000 0.446 369 D N 0.434 120.849 120.400 0.025 0.000 2.097 369 D HA -0.085 4.554 4.640 -0.001 0.000 0.195 369 D C 2.486 178.818 176.300 0.054 0.000 0.989 369 D CA 0.563 54.584 54.000 0.035 0.000 0.827 369 D CB -0.268 40.549 40.800 0.028 0.000 0.966 369 D HN 0.169 nan 8.370 nan 0.000 0.456 370 L N 0.547 121.792 121.223 0.038 0.000 2.042 370 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 370 L C 2.556 179.476 176.870 0.083 0.000 1.076 370 L CA 1.467 56.332 54.840 0.042 0.000 0.749 370 L CB -0.873 41.184 42.059 -0.004 0.000 0.893 370 L HN 0.108 nan 8.230 nan 0.000 0.432 371 S N -0.140 115.596 115.700 0.060 0.000 2.465 371 S HA -0.150 4.319 4.470 -0.001 0.000 0.241 371 S C 1.563 176.211 174.600 0.079 0.000 1.000 371 S CA 1.271 59.508 58.200 0.061 0.000 0.964 371 S CB -0.602 62.620 63.200 0.038 0.000 0.763 371 S HN 0.494 nan 8.310 nan 0.000 0.512 372 N N 1.008 119.763 118.700 0.091 0.000 2.270 372 N HA 0.071 4.811 4.740 -0.001 0.000 0.181 372 N C 0.347 175.911 175.510 0.091 0.000 1.016 372 N CA 0.224 53.318 53.050 0.073 0.000 0.870 372 N CB -0.619 37.902 38.487 0.057 0.000 0.979 372 N HN 0.495 nan 8.380 nan 0.000 0.431 373 F N 2.693 122.643 119.950 -0.000 0.000 2.629 373 F HA -0.083 4.444 4.527 -0.000 0.000 0.377 373 F C 0.656 176.456 175.800 -0.000 0.000 1.101 373 F CA 0.277 58.277 58.000 -0.000 0.000 1.301 373 F CB 0.493 39.493 39.000 -0.000 0.000 1.062 373 F HN -0.070 nan 8.300 nan 0.000 0.583 374 Q N 6.840 126.450 119.800 -0.316 0.000 2.314 374 Q HA 0.344 4.683 4.340 -0.001 0.000 0.259 374 Q C -0.375 175.618 176.000 -0.012 0.000 0.951 374 Q CA -0.648 55.080 55.803 -0.124 0.000 0.909 374 Q CB 1.908 30.542 28.738 -0.175 0.000 1.236 374 Q HN 0.645 nan 8.270 nan 0.000 0.444 375 L N 0.000 121.318 121.223 0.159 0.000 2.949 375 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 375 L CA 0.000 54.964 54.840 0.207 0.000 0.813 375 L CB 0.000 42.150 42.059 0.151 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502