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 1s5q_15_A DATA FIRST_RESID 6 DATA SEQUENCE RMNIQMLLEA ADYLER 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 6 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 6 R C 0.000 176.298 176.300 -0.004 0.000 0.893 6 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 6 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 7 M N -0.619 118.978 119.600 -0.005 0.000 2.298 7 M HA -0.379 4.096 4.480 -0.008 0.000 0.196 7 M C -2.036 174.260 176.300 -0.006 0.000 0.531 7 M CA 1.108 56.404 55.300 -0.006 0.000 0.459 7 M CB -1.835 30.761 32.600 -0.007 0.000 1.279 7 M HN 0.088 8.375 8.290 -0.005 0.000 0.915 8 N N -3.385 115.312 118.700 -0.005 0.000 3.171 8 N HA 0.046 4.783 4.740 -0.004 0.000 0.239 8 N C -0.822 174.687 175.510 -0.002 0.000 1.275 8 N CA -0.687 52.361 53.050 -0.003 0.000 0.920 8 N CB 2.116 40.601 38.487 -0.003 0.000 1.554 8 N HN -0.566 7.811 8.380 -0.004 0.000 0.504 9 I N -2.836 117.733 120.570 -0.001 0.000 4.817 9 I HA -0.663 3.508 4.170 0.002 0.000 0.041 9 I C 0.931 177.049 176.117 0.002 0.000 0.632 9 I CA 2.621 63.922 61.300 0.001 0.000 0.510 9 I CB -1.486 36.515 38.000 0.001 0.000 0.512 9 I HN 0.413 8.622 8.210 -0.001 0.000 0.153 10 Q N 0.675 120.476 119.800 0.002 0.000 2.217 10 Q HA -0.529 3.814 4.340 0.005 0.000 0.209 10 Q C 1.968 177.969 176.000 0.001 0.000 0.988 10 Q CA 3.325 59.130 55.803 0.003 0.000 0.878 10 Q CB 0.033 28.772 28.738 0.002 0.000 0.909 10 Q HN 0.106 8.344 8.270 0.001 0.032 0.424 11 M N -1.198 118.400 119.600 -0.003 0.000 2.059 11 M HA -0.331 4.142 4.480 -0.012 0.000 0.259 11 M C 1.337 177.633 176.300 -0.006 0.000 1.072 11 M CA 3.712 59.007 55.300 -0.009 0.000 1.117 11 M CB -0.523 32.069 32.600 -0.012 0.000 1.320 11 M HN -0.045 8.212 8.290 -0.003 0.031 0.408 12 L N -2.131 119.091 121.223 -0.002 0.000 2.131 12 L HA -0.392 3.949 4.340 0.000 0.000 0.210 12 L C 2.552 179.430 176.870 0.013 0.000 1.092 12 L CA 2.516 57.358 54.840 0.003 0.000 0.759 12 L CB -0.725 41.337 42.059 0.004 0.000 0.903 12 L HN -0.610 7.619 8.230 -0.002 0.000 0.435 13 L N -1.682 119.549 121.223 0.012 0.000 2.017 13 L HA -0.495 3.857 4.340 0.020 0.000 0.208 13 L C 1.993 178.881 176.870 0.030 0.000 1.073 13 L CA 3.468 58.320 54.840 0.019 0.000 0.745 13 L CB -0.632 41.436 42.059 0.014 0.000 0.894 13 L HN -0.031 8.105 8.230 0.008 0.098 0.432 14 E N -0.578 119.637 120.200 0.025 0.000 2.051 14 E HA -0.452 3.928 4.350 0.049 0.000 0.192 14 E C 2.308 178.947 176.600 0.066 0.000 0.991 14 E CA 3.168 59.591 56.400 0.039 0.000 0.799 14 E CB -0.005 29.705 29.700 0.016 0.000 0.748 14 E HN -0.171 8.197 8.360 0.015 0.000 0.449 15 A N -1.429 121.412 122.820 0.034 0.000 1.933 15 A HA -0.260 4.072 4.320 0.020 0.000 0.218 15 A C 1.912 179.566 177.584 0.116 0.000 1.175 15 A CA 2.937 55.001 52.037 0.045 0.000 0.628 15 A CB -0.921 18.077 19.000 -0.003 0.000 0.814 15 A HN -0.251 7.907 8.150 0.012 0.000 0.444 16 A N -1.366 121.500 122.820 0.076 0.000 1.858 16 A HA -0.348 4.012 4.320 0.068 0.000 0.216 16 A C 1.788 179.418 177.584 0.076 0.000 1.190 16 A CA 3.240 55.318 52.037 0.067 0.000 0.617 16 A CB -0.699 18.325 19.000 0.040 0.000 0.827 16 A HN -0.019 8.066 8.150 0.052 0.097 0.443 17 D N -1.509 118.936 120.400 0.075 0.000 2.218 17 D HA -0.268 4.394 4.640 0.035 0.000 0.204 17 D C 2.243 178.590 176.300 0.078 0.000 0.976 17 D CA 3.715 57.751 54.000 0.060 0.000 0.853 17 D CB 0.092 40.923 40.800 0.052 0.000 0.939 17 D HN -0.340 8.071 8.370 0.070 0.000 0.481 18 Y N 1.153 121.453 120.300 -0.000 0.000 2.109 18 Y HA -0.367 4.183 4.550 -0.000 0.000 0.285 18 Y C 1.117 177.017 175.900 -0.000 0.000 1.131 18 Y CA 3.350 61.450 58.100 -0.000 0.000 1.121 18 Y CB 0.254 38.714 38.460 -0.000 0.000 0.987 18 Y HN -0.437 7.846 8.280 0.229 0.134 0.495 19 L N -2.538 118.762 121.223 0.128 0.000 1.994 19 L HA -0.464 3.838 4.340 -0.064 0.000 0.208 19 L C 2.029 178.867 176.870 -0.052 0.000 1.071 19 L CA 2.587 57.440 54.840 0.021 0.000 0.745 19 L CB -0.303 41.821 42.059 0.107 0.000 0.892 19 L HN -0.423 7.981 8.230 0.290 0.000 0.431 20 E N -2.299 117.894 120.200 -0.013 0.000 2.033 20 E HA -0.231 4.108 4.350 -0.018 0.000 0.199 20 E C 0.669 177.237 176.600 -0.052 0.000 1.011 20 E CA 2.170 58.557 56.400 -0.022 0.000 0.815 20 E CB 0.454 30.153 29.700 -0.003 0.000 0.755 20 E HN -0.574 7.800 8.360 0.024 0.000 0.451 21 R N 0.000 120.460 120.500 -0.067 0.000 2.786 21 R HA 0.000 4.296 4.340 -0.074 0.000 0.208 21 R CA 0.000 56.050 56.100 -0.083 0.000 0.921 21 R CB 0.000 30.272 30.300 -0.047 0.000 0.687 21 R HN 0.000 8.133 8.270 -0.050 0.107 0.535