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_E 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 -1.528 119.038 120.570 -0.005 0.000 2.740 361 I HA 0.613 4.783 4.170 0.000 0.000 0.303 361 I C -0.651 175.462 176.117 -0.006 0.000 1.044 361 I CA -0.715 60.581 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 3.679 124.075 120.400 -0.006 0.000 2.412 362 D HA 0.264 4.904 4.640 0.000 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 0.188 4.658 4.470 0.000 0.000 0.245 363 S C 0.223 174.818 174.600 -0.007 0.000 1.344 363 S CA -0.605 57.591 58.200 -0.008 0.000 0.896 363 S CB -0.048 63.147 63.200 -0.008 0.000 1.557 363 S HN 0.481 nan 8.310 nan 0.000 0.468 364 E N 2.104 122.299 120.200 -0.008 0.000 2.373 364 E HA 0.393 4.743 4.350 0.000 0.000 0.251 364 E C -1.325 175.270 176.600 -0.008 0.000 0.923 364 E CA -0.496 55.900 56.400 -0.007 0.000 0.798 364 E CB 0.847 30.544 29.700 -0.005 0.000 1.303 364 E HN 0.204 nan 8.360 nan 0.000 0.412 365 V N 4.077 123.985 119.914 -0.009 0.000 2.398 365 V HA 0.350 4.470 4.120 0.000 0.000 0.286 365 V C -0.212 175.878 176.094 -0.007 0.000 1.026 365 V CA -0.858 61.435 62.300 -0.011 0.000 0.868 365 V CB 1.663 33.477 31.823 -0.015 0.000 0.982 365 V HN 0.691 nan 8.190 nan 0.000 0.443 366 D N 3.478 123.875 120.400 -0.006 0.000 2.428 366 D HA 0.177 4.817 4.640 0.000 0.000 0.221 366 D C 1.157 177.457 176.300 0.000 0.000 1.123 366 D CA -0.132 53.868 54.000 -0.001 0.000 0.869 366 D CB 1.791 42.593 40.800 0.003 0.000 1.032 366 D HN 0.685 nan 8.370 nan 0.000 0.506 367 T N 0.907 115.461 114.554 0.001 0.000 2.995 367 T HA -0.098 4.252 4.350 0.000 0.000 0.269 367 T C 1.146 175.852 174.700 0.011 0.000 1.091 367 T CA 0.448 62.550 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 1.428 121.835 120.400 0.011 0.000 2.219 368 D HA -0.059 4.581 4.640 0.000 0.000 0.205 368 D C 1.789 178.103 176.300 0.023 0.000 0.970 368 D CA 0.967 54.976 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 -0.143 120.271 120.400 0.023 0.000 2.213 369 D HA 0.005 4.646 4.640 0.000 0.000 0.205 369 D C 2.135 178.465 176.300 0.051 0.000 0.961 369 D CA 0.370 54.389 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 0.234 121.480 121.223 0.038 0.000 2.240 370 L HA -0.031 4.309 4.340 0.000 0.000 0.211 370 L C 2.456 179.378 176.870 0.086 0.000 1.106 370 L CA 0.864 55.732 54.840 0.046 0.000 0.793 370 L CB -0.494 41.560 42.059 -0.009 0.000 0.927 370 L HN 0.099 nan 8.230 nan 0.000 0.446 371 S N -0.153 115.584 115.700 0.062 0.000 2.402 371 S HA -0.212 4.258 4.470 0.000 0.000 0.233 371 S C 1.664 176.313 174.600 0.082 0.000 1.030 371 S CA 1.443 59.681 58.200 0.063 0.000 1.003 371 S CB -0.563 62.661 63.200 0.039 0.000 0.813 371 S HN 0.488 nan 8.310 nan 0.000 0.477 372 N N 0.805 119.557 118.700 0.088 0.000 2.270 372 N HA 0.071 4.811 4.740 0.000 0.000 0.181 372 N C 0.380 175.943 175.510 0.088 0.000 1.016 372 N CA 0.263 53.355 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 2.365 122.315 119.950 -0.000 0.000 2.637 373 F HA -0.160 4.367 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 0.791 58.791 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 -0.317 0.000 2.368 374 Q HA 0.383 4.723 4.340 0.000 0.000 0.263 374 Q C -0.563 175.406 176.000 -0.053 0.000 1.009 374 Q CA -0.649 55.075 55.803 -0.132 0.000 0.818 374 Q CB 1.211 29.839 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 0.000 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