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 5r1r_1_F DATA FIRST_RESID 358 DATA SEQUENCE VGQIDSEVDT DDLSNFQL 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 358 V HA 0.000 nan 4.120 nan 0.000 0.244 358 V C 0.000 176.092 176.094 -0.003 0.000 1.182 358 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 358 V CB 0.000 31.822 31.823 -0.003 0.000 1.184 359 G N 3.720 112.518 108.800 -0.004 0.000 2.195 359 G HA2 0.333 4.293 3.960 -0.001 0.000 0.264 359 G HA3 0.333 4.293 3.960 -0.001 0.000 0.264 359 G C -0.182 174.716 174.900 -0.004 0.000 1.148 359 G CA 0.431 45.529 45.100 -0.004 0.000 1.023 359 G HN 0.251 nan 8.290 nan 0.000 0.429 360 Q N 2.022 121.819 119.800 -0.004 0.000 2.398 360 Q HA 0.272 4.612 4.340 -0.001 0.000 0.251 360 Q C 0.507 176.504 176.000 -0.004 0.000 0.999 360 Q CA -0.438 55.363 55.803 -0.004 0.000 0.874 360 Q CB 1.764 30.500 28.738 -0.003 0.000 1.215 360 Q HN 0.695 nan 8.270 nan 0.000 0.470 361 I N -0.961 119.606 120.570 -0.005 0.000 2.863 361 I HA 0.586 4.756 4.170 -0.001 0.000 0.311 361 I C -0.531 175.583 176.117 -0.005 0.000 1.026 361 I CA -1.142 60.155 61.300 -0.006 0.000 1.077 361 I CB 2.118 40.114 38.000 -0.007 0.000 1.262 361 I HN 0.339 nan 8.210 nan 0.000 0.461 362 D N 1.717 122.114 120.400 -0.006 0.000 2.454 362 D HA 0.331 4.970 4.640 -0.001 0.000 0.225 362 D C -0.057 176.239 176.300 -0.007 0.000 1.081 362 D CA -0.361 53.636 54.000 -0.005 0.000 0.864 362 D CB 1.089 41.886 40.800 -0.004 0.000 1.040 362 D HN 0.465 nan 8.370 nan 0.000 0.517 363 S N 2.470 118.166 115.700 -0.007 0.000 2.803 363 S HA -0.023 4.446 4.470 -0.001 0.000 0.226 363 S C 0.467 175.062 174.600 -0.008 0.000 0.962 363 S CA -0.172 58.023 58.200 -0.008 0.000 0.968 363 S CB -0.351 62.845 63.200 -0.008 0.000 0.786 363 S HN 0.521 nan 8.310 nan 0.000 0.527 364 E N 2.102 122.298 120.200 -0.007 0.000 2.180 364 E HA 0.290 4.639 4.350 -0.001 0.000 0.283 364 E C -0.820 175.775 176.600 -0.008 0.000 1.061 364 E CA -0.108 56.289 56.400 -0.006 0.000 0.861 364 E CB 0.520 30.218 29.700 -0.004 0.000 1.056 364 E HN -0.013 nan 8.360 nan 0.000 0.407 365 V N 4.119 124.028 119.914 -0.008 0.000 2.628 365 V HA 0.339 4.459 4.120 -0.001 0.000 0.306 365 V C -0.474 175.616 176.094 -0.007 0.000 1.045 365 V CA -0.950 61.344 62.300 -0.010 0.000 0.905 365 V CB 1.992 33.807 31.823 -0.014 0.000 0.997 365 V HN 0.605 nan 8.190 nan 0.000 0.436 366 D N 2.159 122.556 120.400 -0.006 0.000 2.453 366 D HA 0.334 4.974 4.640 -0.001 0.000 0.238 366 D C 0.888 177.188 176.300 -0.000 0.000 1.088 366 D CA -0.221 53.778 54.000 -0.001 0.000 0.854 366 D CB 2.056 42.858 40.800 0.003 0.000 1.076 366 D HN 0.531 nan 8.370 nan 0.000 0.533 367 T N 2.149 116.704 114.554 0.001 0.000 2.857 367 T HA -0.106 4.243 4.350 -0.001 0.000 0.266 367 T C 1.169 175.876 174.700 0.012 0.000 1.048 367 T CA 0.710 62.812 62.100 0.003 0.000 1.139 367 T CB 0.063 68.932 68.868 0.002 0.000 0.874 367 T HN 0.452 nan 8.240 nan 0.000 0.455 368 D N 1.328 121.736 120.400 0.013 0.000 2.133 368 D HA -0.168 4.471 4.640 -0.001 0.000 0.192 368 D C 1.861 178.176 176.300 0.026 0.000 1.001 368 D CA 1.529 55.540 54.000 0.017 0.000 0.844 368 D CB -0.406 40.403 40.800 0.013 0.000 0.944 368 D HN 0.414 nan 8.370 nan 0.000 0.447 369 D N 0.129 120.544 120.400 0.025 0.000 2.092 369 D HA -0.126 4.514 4.640 -0.001 0.000 0.193 369 D C 2.402 178.736 176.300 0.056 0.000 0.994 369 D CA 0.909 54.931 54.000 0.035 0.000 0.828 369 D CB -0.067 40.749 40.800 0.027 0.000 0.963 369 D HN 0.091 nan 8.370 nan 0.000 0.450 370 L N 0.064 121.311 121.223 0.040 0.000 2.012 370 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 370 L C 2.555 179.481 176.870 0.093 0.000 1.073 370 L CA 1.093 55.963 54.840 0.050 0.000 0.748 370 L CB -0.833 41.221 42.059 -0.008 0.000 0.891 370 L HN 0.042 nan 8.230 nan 0.000 0.431 371 S N 0.784 116.521 115.700 0.062 0.000 2.451 371 S HA -0.299 4.171 4.470 -0.001 0.000 0.272 371 S C 1.461 176.112 174.600 0.084 0.000 1.136 371 S CA 2.253 60.489 58.200 0.061 0.000 1.209 371 S CB -0.871 62.353 63.200 0.040 0.000 1.130 371 S HN 0.565 nan 8.310 nan 0.000 0.440 372 N N 0.359 119.110 118.700 0.085 0.000 2.571 372 N HA 0.051 4.791 4.740 -0.001 0.000 0.189 372 N C 0.182 175.745 175.510 0.089 0.000 1.154 372 N CA 0.171 53.263 53.050 0.069 0.000 0.907 372 N CB -0.171 38.342 38.487 0.044 0.000 0.977 372 N HN 0.362 nan 8.380 nan 0.000 0.449 373 F N 2.222 122.172 119.950 -0.000 0.000 2.459 373 F HA 0.075 4.602 4.527 -0.000 0.000 0.346 373 F C 0.412 176.212 175.800 -0.000 0.000 1.128 373 F CA -0.081 57.919 58.000 -0.000 0.000 1.268 373 F CB 0.703 39.703 39.000 -0.000 0.000 1.161 373 F HN -0.137 nan 8.300 nan 0.000 0.583 374 Q N 6.274 125.863 119.800 -0.351 0.000 2.339 374 Q HA 0.365 4.705 4.340 -0.001 0.000 0.268 374 Q C -0.686 175.286 176.000 -0.047 0.000 1.027 374 Q CA -0.632 55.087 55.803 -0.140 0.000 0.759 374 Q CB 1.980 30.598 28.738 -0.201 0.000 1.244 374 Q HN 0.631 nan 8.270 nan 0.000 0.464 375 L N 0.000 121.323 121.223 0.167 0.000 0.000 375 L HA 0.000 4.340 4.340 -0.001 0.000 0.000 375 L CA 0.000 54.965 54.840 0.209 0.000 0.000 375 L CB 0.000 42.154 42.059 0.158 0.000 0.000 375 L HN 0.000 nan 8.230 nan 0.000 0.000