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 2xay_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 28.736 28.738 -0.004 0.000 1.108 361 I N -1.707 118.860 120.570 -0.005 0.000 2.797 361 I HA 0.677 4.847 4.170 -0.001 0.000 0.307 361 I C -0.955 175.159 176.117 -0.006 0.000 1.033 361 I CA -0.638 60.658 61.300 -0.006 0.000 1.071 361 I CB 1.827 39.822 38.000 -0.008 0.000 1.255 361 I HN 0.688 nan 8.210 nan 0.000 0.445 362 D N 2.547 122.943 120.400 -0.006 0.000 2.359 362 D HA 0.318 4.958 4.640 -0.001 0.000 0.230 362 D C 0.285 176.581 176.300 -0.007 0.000 1.118 362 D CA -0.206 53.791 54.000 -0.006 0.000 0.844 362 D CB 1.280 42.077 40.800 -0.005 0.000 1.059 362 D HN 0.487 nan 8.370 nan 0.000 0.493 363 S N 2.532 118.228 115.700 -0.007 0.000 2.558 363 S HA -0.045 4.424 4.470 -0.001 0.000 0.217 363 S C 0.516 175.111 174.600 -0.008 0.000 0.975 363 S CA -0.240 57.956 58.200 -0.008 0.000 0.912 363 S CB -0.325 62.871 63.200 -0.007 0.000 0.776 363 S HN 0.725 nan 8.310 nan 0.000 0.526 364 E N 1.471 121.667 120.200 -0.006 0.000 2.376 364 E HA 0.284 4.633 4.350 -0.001 0.000 0.266 364 E C -0.961 175.634 176.600 -0.007 0.000 1.009 364 E CA -0.240 56.157 56.400 -0.006 0.000 0.902 364 E CB 0.622 30.320 29.700 -0.004 0.000 0.972 364 E HN -0.062 nan 8.360 nan 0.000 0.439 365 V N 3.011 122.921 119.914 -0.007 0.000 2.577 365 V HA 0.131 4.251 4.120 -0.001 0.000 0.303 365 V C -0.710 175.380 176.094 -0.005 0.000 1.042 365 V CA -0.979 61.316 62.300 -0.009 0.000 0.872 365 V CB 1.802 33.617 31.823 -0.013 0.000 0.998 365 V HN 0.778 nan 8.190 nan 0.000 0.423 366 D N 2.948 123.346 120.400 -0.003 0.000 2.339 366 D HA 0.250 4.890 4.640 -0.001 0.000 0.241 366 D C 1.247 177.548 176.300 0.001 0.000 1.183 366 D CA -0.006 53.994 54.000 0.001 0.000 0.859 366 D CB 1.807 42.609 40.800 0.004 0.000 1.067 366 D HN 0.655 nan 8.370 nan 0.000 0.484 367 T N 1.345 115.900 114.554 0.002 0.000 2.985 367 T HA -0.122 4.228 4.350 -0.001 0.000 0.266 367 T C 1.374 176.081 174.700 0.011 0.000 1.076 367 T CA 0.286 62.389 62.100 0.004 0.000 1.135 367 T CB 0.099 68.969 68.868 0.003 0.000 0.890 367 T HN 0.306 nan 8.240 nan 0.000 0.480 368 D N 1.738 122.145 120.400 0.011 0.000 2.097 368 D HA -0.134 4.505 4.640 -0.001 0.000 0.195 368 D C 1.923 178.236 176.300 0.022 0.000 0.989 368 D CA 1.040 55.050 54.000 0.015 0.000 0.827 368 D CB -0.436 40.371 40.800 0.012 0.000 0.966 368 D HN 0.240 nan 8.370 nan 0.000 0.456 369 D N -0.923 119.490 120.400 0.021 0.000 2.219 369 D HA -0.045 4.594 4.640 -0.001 0.000 0.205 369 D C 2.193 178.520 176.300 0.045 0.000 0.970 369 D CA 0.465 54.483 54.000 0.030 0.000 0.851 369 D CB -0.047 40.767 40.800 0.024 0.000 0.943 369 D HN 0.249 nan 8.370 nan 0.000 0.488 370 L N 0.101 121.344 121.223 0.033 0.000 2.131 370 L HA -0.073 4.267 4.340 -0.001 0.000 0.206 370 L C 2.481 179.395 176.870 0.074 0.000 1.087 370 L CA 1.051 55.913 54.840 0.038 0.000 0.767 370 L CB -0.569 41.489 42.059 -0.002 0.000 0.917 370 L HN 0.083 nan 8.230 nan 0.000 0.441 371 S N -0.046 115.687 115.700 0.055 0.000 2.440 371 S HA -0.177 4.293 4.470 -0.001 0.000 0.238 371 S C 1.608 176.255 174.600 0.078 0.000 1.010 371 S CA 1.259 59.494 58.200 0.058 0.000 0.972 371 S CB -0.533 62.689 63.200 0.036 0.000 0.774 371 S HN 0.467 nan 8.310 nan 0.000 0.501 372 N N 1.078 119.832 118.700 0.089 0.000 2.142 372 N HA 0.029 4.768 4.740 -0.001 0.000 0.186 372 N C 0.435 176.004 175.510 0.099 0.000 1.023 372 N CA 0.366 53.462 53.050 0.077 0.000 0.852 372 N CB -0.762 37.763 38.487 0.063 0.000 0.998 372 N HN 0.498 nan 8.380 nan 0.000 0.424 373 F N 2.400 122.350 119.950 -0.000 0.000 2.604 373 F HA -0.126 4.401 4.527 -0.000 0.000 0.390 373 F C 0.887 176.687 175.800 -0.000 0.000 1.053 373 F CA 0.298 58.298 58.000 -0.000 0.000 1.256 373 F CB 0.408 39.408 39.000 -0.000 0.000 0.996 373 F HN -0.012 nan 8.300 nan 0.000 0.564 374 Q N 5.208 124.801 119.800 -0.345 0.000 2.303 374 Q HA 0.430 4.770 4.340 -0.001 0.000 0.257 374 Q C -0.599 175.347 176.000 -0.090 0.000 0.941 374 Q CA -0.393 55.308 55.803 -0.171 0.000 0.931 374 Q CB 0.988 29.595 28.738 -0.219 0.000 1.215 374 Q HN 0.648 nan 8.270 nan 0.000 0.437 375 L N 0.000 121.293 121.223 0.116 0.000 2.949 375 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 375 L CA 0.000 54.950 54.840 0.183 0.000 0.813 375 L CB 0.000 42.146 42.059 0.145 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502