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_D 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 31.821 31.823 -0.003 0.000 1.184 359 G N 3.759 112.557 108.800 -0.004 0.000 2.195 359 G HA2 0.317 4.277 3.960 0.000 0.000 0.264 359 G HA3 0.317 4.277 3.960 0.000 0.000 0.264 359 G C -0.172 174.726 174.900 -0.004 0.000 1.148 359 G CA 0.444 45.541 45.100 -0.004 0.000 1.023 359 G HN 0.253 nan 8.290 nan 0.000 0.429 360 Q N 2.036 121.833 119.800 -0.004 0.000 2.398 360 Q HA 0.266 4.606 4.340 0.000 0.000 0.251 360 Q C 0.536 176.534 176.000 -0.004 0.000 0.999 360 Q CA -0.436 55.365 55.803 -0.004 0.000 0.874 360 Q CB 1.724 30.461 28.738 -0.003 0.000 1.215 360 Q HN 0.698 nan 8.270 nan 0.000 0.470 361 I N -0.966 119.601 120.570 -0.005 0.000 2.982 361 I HA 0.586 4.756 4.170 0.000 0.000 0.312 361 I C -0.517 175.597 176.117 -0.006 0.000 1.041 361 I CA -1.111 60.186 61.300 -0.006 0.000 1.053 361 I CB 2.102 40.098 38.000 -0.008 0.000 1.248 361 I HN 0.334 nan 8.210 nan 0.000 0.471 362 D N 1.681 122.077 120.400 -0.006 0.000 2.427 362 D HA 0.332 4.972 4.640 0.000 0.000 0.226 362 D C -0.084 176.212 176.300 -0.007 0.000 1.076 362 D CA -0.360 53.636 54.000 -0.005 0.000 0.849 362 D CB 1.123 41.920 40.800 -0.004 0.000 1.052 362 D HN 0.465 nan 8.370 nan 0.000 0.515 363 S N 2.491 118.187 115.700 -0.007 0.000 2.786 363 S HA -0.012 4.458 4.470 0.000 0.000 0.223 363 S C 0.444 175.039 174.600 -0.008 0.000 0.956 363 S CA -0.207 57.988 58.200 -0.008 0.000 0.961 363 S CB -0.324 62.872 63.200 -0.008 0.000 0.784 363 S HN 0.522 nan 8.310 nan 0.000 0.519 364 E N 2.106 122.301 120.200 -0.007 0.000 2.180 364 E HA 0.289 4.639 4.350 0.000 0.000 0.283 364 E C -0.851 175.744 176.600 -0.008 0.000 1.061 364 E CA -0.107 56.289 56.400 -0.006 0.000 0.861 364 E CB 0.525 30.222 29.700 -0.004 0.000 1.056 364 E HN -0.021 nan 8.360 nan 0.000 0.407 365 V N 4.192 124.101 119.914 -0.009 0.000 2.555 365 V HA 0.327 4.447 4.120 0.000 0.000 0.302 365 V C -0.479 175.610 176.094 -0.007 0.000 1.038 365 V CA -0.949 61.345 62.300 -0.011 0.000 0.887 365 V CB 1.973 33.787 31.823 -0.014 0.000 0.991 365 V HN 0.607 nan 8.190 nan 0.000 0.434 366 D N 2.287 122.683 120.400 -0.006 0.000 2.441 366 D HA 0.330 4.970 4.640 0.000 0.000 0.231 366 D C 0.915 177.215 176.300 -0.001 0.000 1.073 366 D CA -0.208 53.792 54.000 -0.001 0.000 0.850 366 D CB 2.020 42.822 40.800 0.002 0.000 1.062 366 D HN 0.536 nan 8.370 nan 0.000 0.524 367 T N 2.147 116.701 114.554 0.000 0.000 2.857 367 T HA -0.109 4.241 4.350 0.000 0.000 0.266 367 T C 1.180 175.887 174.700 0.012 0.000 1.048 367 T CA 0.707 62.808 62.100 0.003 0.000 1.139 367 T CB 0.063 68.933 68.868 0.002 0.000 0.874 367 T HN 0.453 nan 8.240 nan 0.000 0.455 368 D N 1.502 121.910 120.400 0.013 0.000 2.133 368 D HA -0.178 4.462 4.640 0.000 0.000 0.192 368 D C 1.946 178.262 176.300 0.026 0.000 1.001 368 D CA 1.198 55.209 54.000 0.017 0.000 0.844 368 D CB -0.380 40.428 40.800 0.013 0.000 0.944 368 D HN 0.397 nan 8.370 nan 0.000 0.447 369 D N 0.583 120.998 120.400 0.025 0.000 2.092 369 D HA -0.136 4.504 4.640 0.000 0.000 0.193 369 D C 2.528 178.862 176.300 0.055 0.000 0.994 369 D CA 0.752 54.773 54.000 0.035 0.000 0.828 369 D CB 0.059 40.875 40.800 0.026 0.000 0.963 369 D HN 0.173 nan 8.370 nan 0.000 0.450 370 L N 0.683 121.930 121.223 0.039 0.000 2.012 370 L HA -0.186 4.154 4.340 0.000 0.000 0.210 370 L C 2.747 179.673 176.870 0.093 0.000 1.073 370 L CA 0.917 55.787 54.840 0.049 0.000 0.748 370 L CB -0.791 41.263 42.059 -0.009 0.000 0.891 370 L HN -0.032 nan 8.230 nan 0.000 0.431 371 S N 0.809 116.546 115.700 0.062 0.000 2.451 371 S HA -0.299 4.171 4.470 0.000 0.000 0.272 371 S C 1.456 176.107 174.600 0.085 0.000 1.136 371 S CA 2.265 60.502 58.200 0.061 0.000 1.209 371 S CB -0.863 62.361 63.200 0.040 0.000 1.130 371 S HN 0.567 nan 8.310 nan 0.000 0.440 372 N N 0.320 119.072 118.700 0.087 0.000 2.521 372 N HA 0.060 4.800 4.740 0.000 0.000 0.188 372 N C 0.139 175.703 175.510 0.089 0.000 1.146 372 N CA 0.149 53.241 53.050 0.069 0.000 0.893 372 N CB -0.147 38.367 38.487 0.045 0.000 0.975 372 N HN 0.357 nan 8.380 nan 0.000 0.451 373 F N 2.247 122.197 119.950 -0.000 0.000 2.459 373 F HA 0.079 4.606 4.527 -0.000 0.000 0.346 373 F C 0.408 176.208 175.800 -0.000 0.000 1.128 373 F CA -0.108 57.892 58.000 -0.000 0.000 1.268 373 F CB 0.711 39.711 39.000 -0.000 0.000 1.161 373 F HN -0.138 nan 8.300 nan 0.000 0.583 374 Q N 6.325 125.909 119.800 -0.360 0.000 2.357 374 Q HA 0.372 4.712 4.340 0.000 0.000 0.266 374 Q C -0.675 175.282 176.000 -0.073 0.000 1.021 374 Q CA -0.654 55.057 55.803 -0.154 0.000 0.784 374 Q CB 2.037 30.650 28.738 -0.208 0.000 1.243 374 Q HN 0.632 nan 8.270 nan 0.000 0.465 375 L N 0.000 121.313 121.223 0.150 0.000 0.000 375 L HA 0.000 4.340 4.340 0.000 0.000 0.000 375 L CA 0.000 54.959 54.840 0.198 0.000 0.000 375 L CB 0.000 42.152 42.059 0.155 0.000 0.000 375 L HN 0.000 nan 8.230 nan 0.000 0.000