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_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 31.821 31.823 -0.003 0.000 1.184 359 G N 3.745 112.543 108.800 -0.004 0.000 2.195 359 G HA2 0.312 4.271 3.960 -0.001 0.000 0.264 359 G HA3 0.312 4.271 3.960 -0.001 0.000 0.264 359 G C -0.177 174.720 174.900 -0.005 0.000 1.148 359 G CA 0.467 45.564 45.100 -0.005 0.000 1.023 359 G HN 0.258 nan 8.290 nan 0.000 0.429 360 Q N 1.910 121.708 119.800 -0.004 0.000 2.360 360 Q HA 0.284 4.623 4.340 -0.001 0.000 0.254 360 Q C 0.528 176.525 176.000 -0.005 0.000 0.975 360 Q CA -0.397 55.403 55.803 -0.004 0.000 0.912 360 Q CB 1.729 30.465 28.738 -0.004 0.000 1.212 360 Q HN 0.701 nan 8.270 nan 0.000 0.452 361 I N -0.955 119.612 120.570 -0.006 0.000 2.797 361 I HA 0.554 4.724 4.170 -0.001 0.000 0.307 361 I C -0.498 175.615 176.117 -0.006 0.000 1.033 361 I CA -1.087 60.209 61.300 -0.007 0.000 1.071 361 I CB 2.179 40.174 38.000 -0.008 0.000 1.255 361 I HN 0.342 nan 8.210 nan 0.000 0.445 362 D N 2.549 122.945 120.400 -0.006 0.000 2.412 362 D HA 0.289 4.928 4.640 -0.001 0.000 0.224 362 D C 0.107 176.403 176.300 -0.007 0.000 1.093 362 D CA -0.340 53.656 54.000 -0.006 0.000 0.850 362 D CB 1.112 41.909 40.800 -0.005 0.000 1.046 362 D HN 0.478 nan 8.370 nan 0.000 0.507 363 S N 2.510 118.206 115.700 -0.007 0.000 2.803 363 S HA -0.028 4.441 4.470 -0.001 0.000 0.226 363 S C 0.441 175.036 174.600 -0.008 0.000 0.962 363 S CA -0.162 58.033 58.200 -0.009 0.000 0.968 363 S CB -0.344 62.852 63.200 -0.008 0.000 0.786 363 S HN 0.536 nan 8.310 nan 0.000 0.527 364 E N 2.166 122.361 120.200 -0.007 0.000 2.217 364 E HA 0.254 4.603 4.350 -0.001 0.000 0.279 364 E C -0.782 175.813 176.600 -0.008 0.000 1.068 364 E CA -0.090 56.306 56.400 -0.007 0.000 0.882 364 E CB 0.504 30.201 29.700 -0.005 0.000 1.039 364 E HN 0.006 nan 8.360 nan 0.000 0.418 365 V N 3.912 123.821 119.914 -0.009 0.000 2.513 365 V HA 0.358 4.478 4.120 -0.001 0.000 0.299 365 V C -0.360 175.730 176.094 -0.007 0.000 1.035 365 V CA -0.991 61.303 62.300 -0.011 0.000 0.889 365 V CB 1.904 33.719 31.823 -0.014 0.000 0.988 365 V HN 0.583 nan 8.190 nan 0.000 0.440 366 D N 2.293 122.689 120.400 -0.007 0.000 2.453 366 D HA 0.325 4.965 4.640 -0.001 0.000 0.238 366 D C 0.928 177.227 176.300 -0.000 0.000 1.088 366 D CA -0.221 53.778 54.000 -0.001 0.000 0.854 366 D CB 2.051 42.852 40.800 0.002 0.000 1.076 366 D HN 0.548 nan 8.370 nan 0.000 0.533 367 T N 2.109 116.663 114.554 0.001 0.000 2.904 367 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 367 T C 1.164 175.872 174.700 0.013 0.000 1.059 367 T CA 0.704 62.806 62.100 0.004 0.000 1.137 367 T CB 0.122 68.992 68.868 0.003 0.000 0.879 367 T HN 0.434 nan 8.240 nan 0.000 0.467 368 D N 1.221 121.628 120.400 0.013 0.000 2.116 368 D HA -0.134 4.506 4.640 -0.001 0.000 0.193 368 D C 1.872 178.187 176.300 0.025 0.000 0.998 368 D CA 1.351 55.361 54.000 0.017 0.000 0.836 368 D CB -0.358 40.450 40.800 0.013 0.000 0.951 368 D HN 0.399 nan 8.370 nan 0.000 0.449 369 D N 0.158 120.573 120.400 0.024 0.000 2.087 369 D HA -0.116 4.524 4.640 -0.001 0.000 0.192 369 D C 2.394 178.726 176.300 0.053 0.000 0.993 369 D CA 0.902 54.923 54.000 0.034 0.000 0.828 369 D CB -0.075 40.740 40.800 0.024 0.000 0.968 369 D HN 0.061 nan 8.370 nan 0.000 0.448 370 L N 0.149 121.394 121.223 0.037 0.000 1.971 370 L HA -0.257 4.082 4.340 -0.001 0.000 0.215 370 L C 2.518 179.445 176.870 0.094 0.000 1.072 370 L CA 1.426 56.294 54.840 0.048 0.000 0.758 370 L CB -1.060 40.995 42.059 -0.006 0.000 0.889 370 L HN 0.064 nan 8.230 nan 0.000 0.433 371 S N 0.579 116.318 115.700 0.064 0.000 2.545 371 S HA -0.324 4.146 4.470 -0.001 0.000 0.311 371 S C 1.484 176.135 174.600 0.085 0.000 1.239 371 S CA 2.327 60.565 58.200 0.063 0.000 1.200 371 S CB -0.974 62.251 63.200 0.041 0.000 1.217 371 S HN 0.544 nan 8.310 nan 0.000 0.441 372 N N 0.410 119.160 118.700 0.084 0.000 2.550 372 N HA 0.042 4.781 4.740 -0.001 0.000 0.186 372 N C 0.369 175.927 175.510 0.081 0.000 1.110 372 N CA 0.201 53.291 53.050 0.066 0.000 0.912 372 N CB -0.224 38.290 38.487 0.045 0.000 0.968 372 N HN 0.391 nan 8.380 nan 0.000 0.448 373 F N 2.263 122.213 119.950 -0.000 0.000 2.553 373 F HA -0.005 4.522 4.527 -0.000 0.000 0.356 373 F C 0.519 176.319 175.800 -0.000 0.000 1.142 373 F CA 0.202 58.202 58.000 -0.000 0.000 1.322 373 F CB 0.612 39.612 39.000 -0.000 0.000 1.126 373 F HN -0.126 nan 8.300 nan 0.000 0.599 374 Q N 6.244 125.738 119.800 -0.510 0.000 2.339 374 Q HA 0.364 4.704 4.340 -0.001 0.000 0.268 374 Q C -0.696 175.217 176.000 -0.145 0.000 1.027 374 Q CA -0.650 55.017 55.803 -0.227 0.000 0.759 374 Q CB 1.974 30.564 28.738 -0.246 0.000 1.244 374 Q HN 0.625 nan 8.270 nan 0.000 0.464 375 L N 0.000 121.290 121.223 0.111 0.000 0.000 375 L HA 0.000 4.340 4.340 -0.001 0.000 0.000 375 L CA 0.000 54.949 54.840 0.182 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