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 6r1r_1_E 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 3.804 112.602 108.800 -0.004 0.000 2.195 359 G HA2 0.296 4.256 3.960 0.000 0.000 0.264 359 G HA3 0.296 4.256 3.960 0.000 0.000 0.264 359 G C -0.157 174.740 174.900 -0.005 0.000 1.148 359 G CA 0.464 45.561 45.100 -0.005 0.000 1.023 359 G HN 0.251 nan 8.290 nan 0.000 0.429 360 Q N 1.969 121.767 119.800 -0.004 0.000 2.390 360 Q HA 0.275 4.615 4.340 0.000 0.000 0.249 360 Q C 0.552 176.549 176.000 -0.005 0.000 0.996 360 Q CA -0.376 55.424 55.803 -0.004 0.000 0.899 360 Q CB 1.662 30.398 28.738 -0.003 0.000 1.216 360 Q HN 0.705 nan 8.270 nan 0.000 0.465 361 I N -0.972 119.595 120.570 -0.005 0.000 2.797 361 I HA 0.571 4.741 4.170 0.000 0.000 0.307 361 I C -0.503 175.610 176.117 -0.006 0.000 1.033 361 I CA -1.102 60.194 61.300 -0.006 0.000 1.071 361 I CB 2.191 40.186 38.000 -0.008 0.000 1.255 361 I HN 0.332 nan 8.210 nan 0.000 0.445 362 D N 2.307 122.703 120.400 -0.006 0.000 2.412 362 D HA 0.310 4.950 4.640 0.000 0.000 0.224 362 D C -0.029 176.267 176.300 -0.007 0.000 1.093 362 D CA -0.364 53.633 54.000 -0.006 0.000 0.850 362 D CB 1.228 42.025 40.800 -0.005 0.000 1.046 362 D HN 0.474 nan 8.370 nan 0.000 0.507 363 S N 2.525 118.221 115.700 -0.007 0.000 2.754 363 S HA 0.003 4.473 4.470 0.000 0.000 0.223 363 S C 0.383 174.978 174.600 -0.008 0.000 0.951 363 S CA -0.260 57.935 58.200 -0.008 0.000 0.954 363 S CB -0.305 62.891 63.200 -0.008 0.000 0.780 363 S HN 0.534 nan 8.310 nan 0.000 0.509 364 E N 2.197 122.393 120.200 -0.007 0.000 2.217 364 E HA 0.263 4.613 4.350 0.000 0.000 0.279 364 E C -0.827 175.769 176.600 -0.008 0.000 1.068 364 E CA -0.091 56.305 56.400 -0.006 0.000 0.882 364 E CB 0.513 30.211 29.700 -0.004 0.000 1.039 364 E HN 0.005 nan 8.360 nan 0.000 0.418 365 V N 3.974 123.883 119.914 -0.008 0.000 2.555 365 V HA 0.350 4.470 4.120 0.000 0.000 0.302 365 V C -0.416 175.674 176.094 -0.006 0.000 1.038 365 V CA -1.005 61.289 62.300 -0.010 0.000 0.887 365 V CB 1.901 33.716 31.823 -0.013 0.000 0.991 365 V HN 0.585 nan 8.190 nan 0.000 0.434 366 D N 2.418 122.815 120.400 -0.005 0.000 2.441 366 D HA 0.327 4.967 4.640 0.000 0.000 0.231 366 D C 0.944 177.245 176.300 0.001 0.000 1.073 366 D CA -0.201 53.798 54.000 -0.000 0.000 0.850 366 D CB 2.026 42.828 40.800 0.003 0.000 1.062 366 D HN 0.546 nan 8.370 nan 0.000 0.524 367 T N 2.091 116.646 114.554 0.002 0.000 2.904 367 T HA -0.103 4.247 4.350 0.000 0.000 0.267 367 T C 1.164 175.872 174.700 0.013 0.000 1.059 367 T CA 0.702 62.804 62.100 0.004 0.000 1.137 367 T CB 0.118 68.988 68.868 0.004 0.000 0.879 367 T HN 0.434 nan 8.240 nan 0.000 0.467 368 D N 1.215 121.623 120.400 0.013 0.000 2.104 368 D HA -0.133 4.507 4.640 0.000 0.000 0.194 368 D C 1.861 178.177 176.300 0.026 0.000 0.994 368 D CA 1.327 55.338 54.000 0.018 0.000 0.830 368 D CB -0.344 40.464 40.800 0.014 0.000 0.959 368 D HN 0.401 nan 8.370 nan 0.000 0.452 369 D N 0.212 120.626 120.400 0.024 0.000 2.088 369 D HA -0.119 4.521 4.640 0.000 0.000 0.191 369 D C 2.393 178.726 176.300 0.055 0.000 0.992 369 D CA 0.934 54.955 54.000 0.035 0.000 0.831 369 D CB -0.073 40.743 40.800 0.026 0.000 0.973 369 D HN 0.063 nan 8.370 nan 0.000 0.447 370 L N 0.142 121.389 121.223 0.040 0.000 1.971 370 L HA -0.256 4.084 4.340 0.000 0.000 0.215 370 L C 2.512 179.439 176.870 0.095 0.000 1.072 370 L CA 1.424 56.295 54.840 0.051 0.000 0.758 370 L CB -1.101 40.956 42.059 -0.003 0.000 0.889 370 L HN 0.060 nan 8.230 nan 0.000 0.433 371 S N 0.590 116.328 115.700 0.063 0.000 2.545 371 S HA -0.328 4.142 4.470 0.000 0.000 0.311 371 S C 1.499 176.150 174.600 0.084 0.000 1.239 371 S CA 2.342 60.579 58.200 0.062 0.000 1.200 371 S CB -0.991 62.233 63.200 0.041 0.000 1.217 371 S HN 0.544 nan 8.310 nan 0.000 0.441 372 N N 0.381 119.131 118.700 0.085 0.000 2.550 372 N HA 0.035 4.775 4.740 0.000 0.000 0.186 372 N C 0.347 175.904 175.510 0.078 0.000 1.110 372 N CA 0.223 53.312 53.050 0.066 0.000 0.912 372 N CB -0.207 38.307 38.487 0.044 0.000 0.968 372 N HN 0.386 nan 8.380 nan 0.000 0.448 373 F N 2.311 122.261 119.950 -0.000 0.000 2.506 373 F HA 0.014 4.541 4.527 -0.000 0.000 0.351 373 F C 0.510 176.310 175.800 -0.000 0.000 1.136 373 F CA 0.121 58.121 58.000 -0.000 0.000 1.298 373 F CB 0.618 39.618 39.000 -0.000 0.000 1.145 373 F HN -0.135 nan 8.300 nan 0.000 0.593 374 Q N 6.321 125.837 119.800 -0.473 0.000 2.341 374 Q HA 0.380 4.720 4.340 0.000 0.000 0.268 374 Q C -0.696 175.240 176.000 -0.106 0.000 1.013 374 Q CA -0.688 54.994 55.803 -0.201 0.000 0.798 374 Q CB 2.064 30.660 28.738 -0.237 0.000 1.253 374 Q HN 0.631 nan 8.270 nan 0.000 0.457 375 L N 0.000 121.301 121.223 0.131 0.000 0.000 375 L HA 0.000 4.340 4.340 0.000 0.000 0.000 375 L CA 0.000 54.954 54.840 0.191 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