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 1r1r_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 55.801 55.803 -0.004 0.000 1.022 360 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 361 I N -1.528 119.039 120.570 -0.005 0.000 2.740 361 I HA 0.613 4.782 4.170 -0.001 0.000 0.303 361 I C -0.651 175.462 176.117 -0.006 0.000 1.044 361 I CA -0.714 60.582 61.300 -0.006 0.000 1.064 361 I CB 2.109 40.104 38.000 -0.008 0.000 1.249 361 I HN 0.491 nan 8.210 nan 0.000 0.433 362 D N 3.684 124.080 120.400 -0.006 0.000 2.412 362 D HA 0.264 4.904 4.640 -0.001 0.000 0.224 362 D C -0.532 175.763 176.300 -0.007 0.000 1.093 362 D CA -0.241 53.755 54.000 -0.006 0.000 0.850 362 D CB 1.054 41.851 40.800 -0.005 0.000 1.046 362 D HN 0.483 nan 8.370 nan 0.000 0.507 363 S N 3.674 119.370 115.700 -0.007 0.000 3.919 363 S HA 0.189 4.658 4.470 -0.001 0.000 0.245 363 S C 0.222 174.818 174.600 -0.007 0.000 1.344 363 S CA -0.606 57.589 58.200 -0.008 0.000 0.896 363 S CB -0.046 63.149 63.200 -0.008 0.000 1.557 363 S HN 0.481 nan 8.310 nan 0.000 0.468 364 E N 2.103 122.298 120.200 -0.008 0.000 2.325 364 E HA 0.394 4.744 4.350 -0.001 0.000 0.248 364 E C -1.326 175.269 176.600 -0.008 0.000 0.912 364 E CA -0.496 55.900 56.400 -0.007 0.000 0.782 364 E CB 0.849 30.546 29.700 -0.005 0.000 1.264 364 E HN 0.204 nan 8.360 nan 0.000 0.417 365 V N 4.081 123.990 119.914 -0.009 0.000 2.398 365 V HA 0.350 4.469 4.120 -0.001 0.000 0.286 365 V C -0.215 175.875 176.094 -0.007 0.000 1.026 365 V CA -0.859 61.434 62.300 -0.011 0.000 0.868 365 V CB 1.665 33.479 31.823 -0.015 0.000 0.982 365 V HN 0.691 nan 8.190 nan 0.000 0.443 366 D N 3.477 123.874 120.400 -0.006 0.000 2.428 366 D HA 0.177 4.817 4.640 -0.001 0.000 0.221 366 D C 1.156 177.457 176.300 0.000 0.000 1.123 366 D CA -0.132 53.868 54.000 -0.001 0.000 0.869 366 D CB 1.793 42.594 40.800 0.003 0.000 1.032 366 D HN 0.685 nan 8.370 nan 0.000 0.506 367 T N 0.906 115.461 114.554 0.001 0.000 2.995 367 T HA -0.098 4.252 4.350 -0.001 0.000 0.269 367 T C 1.146 175.853 174.700 0.011 0.000 1.091 367 T CA 0.447 62.548 62.100 0.003 0.000 1.128 367 T CB 0.354 69.223 68.868 0.001 0.000 0.891 367 T HN 0.315 nan 8.240 nan 0.000 0.492 368 D N 1.430 121.837 120.400 0.011 0.000 2.219 368 D HA -0.059 4.580 4.640 -0.001 0.000 0.205 368 D C 1.789 178.103 176.300 0.023 0.000 0.970 368 D CA 0.967 54.977 54.000 0.016 0.000 0.851 368 D CB -0.220 40.587 40.800 0.012 0.000 0.943 368 D HN 0.416 nan 8.370 nan 0.000 0.488 369 D N -0.143 120.270 120.400 0.023 0.000 2.213 369 D HA 0.005 4.645 4.640 -0.001 0.000 0.205 369 D C 2.136 178.467 176.300 0.051 0.000 0.961 369 D CA 0.370 54.390 54.000 0.032 0.000 0.853 369 D CB 0.142 40.957 40.800 0.025 0.000 0.967 369 D HN 0.075 nan 8.370 nan 0.000 0.496 370 L N 0.235 121.481 121.223 0.038 0.000 2.240 370 L HA -0.031 4.308 4.340 -0.001 0.000 0.211 370 L C 2.458 179.380 176.870 0.086 0.000 1.106 370 L CA 0.868 55.735 54.840 0.046 0.000 0.793 370 L CB -0.497 41.556 42.059 -0.008 0.000 0.927 370 L HN 0.099 nan 8.230 nan 0.000 0.446 371 S N -0.153 115.585 115.700 0.062 0.000 2.402 371 S HA -0.212 4.257 4.470 -0.001 0.000 0.233 371 S C 1.664 176.314 174.600 0.082 0.000 1.030 371 S CA 1.444 59.682 58.200 0.063 0.000 1.003 371 S CB -0.563 62.660 63.200 0.039 0.000 0.813 371 S HN 0.488 nan 8.310 nan 0.000 0.477 372 N N 0.803 119.555 118.700 0.088 0.000 2.270 372 N HA 0.072 4.811 4.740 -0.001 0.000 0.181 372 N C 0.380 175.943 175.510 0.088 0.000 1.016 372 N CA 0.262 53.353 53.050 0.069 0.000 0.870 372 N CB -0.482 38.034 38.487 0.048 0.000 0.979 372 N HN 0.446 nan 8.380 nan 0.000 0.431 373 F N 2.366 122.316 119.950 -0.000 0.000 2.637 373 F HA -0.161 4.366 4.527 -0.000 0.000 0.372 373 F C 0.813 176.613 175.800 -0.000 0.000 1.107 373 F CA 0.792 58.792 58.000 -0.000 0.000 1.325 373 F CB 0.430 39.430 39.000 -0.000 0.000 1.016 373 F HN -0.036 nan 8.300 nan 0.000 0.593 374 Q N 6.098 125.708 119.800 -0.316 0.000 2.368 374 Q HA 0.383 4.723 4.340 -0.001 0.000 0.263 374 Q C -0.563 175.406 176.000 -0.052 0.000 1.009 374 Q CA -0.650 55.074 55.803 -0.132 0.000 0.818 374 Q CB 1.211 29.840 28.738 -0.182 0.000 1.239 374 Q HN 0.608 nan 8.270 nan 0.000 0.464 375 L N 0.000 121.303 121.223 0.133 0.000 2.949 375 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 375 L CA 0.000 54.943 54.840 0.172 0.000 0.813 375 L CB 0.000 42.147 42.059 0.146 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502