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 3mk8_1_B DATA FIRST_RESID 5 DATA SEQUENCE ALETLRRVGD GVXRNHXTA 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.584 177.584 -0.000 0.000 1.274 5 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 5 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 6 L N 1.318 122.541 121.223 -0.000 0.000 2.262 6 L HA 0.610 4.934 4.340 -0.026 0.000 0.288 6 L C -0.129 176.740 176.870 -0.000 0.000 1.035 6 L CA -0.060 54.779 54.840 -0.000 0.000 0.820 6 L CB 1.096 43.154 42.059 -0.000 0.000 1.204 6 L HN 0.723 nan 8.230 nan 0.000 0.424 7 E N 1.872 122.072 120.200 0.000 0.000 2.499 7 E HA 0.001 4.336 4.350 -0.026 0.000 0.199 7 E C 1.037 177.638 176.600 0.000 0.000 1.016 7 E CA -0.056 56.345 56.400 0.000 0.000 0.933 7 E CB 0.771 30.471 29.700 0.000 0.000 1.050 7 E HN 0.730 nan 8.360 nan 0.000 0.462 8 T N 0.651 115.205 114.554 0.000 0.000 3.055 8 T HA 0.033 4.367 4.350 -0.026 0.000 0.265 8 T C 1.651 176.352 174.700 0.000 0.000 1.111 8 T CA 0.490 62.590 62.100 0.001 0.000 1.118 8 T CB 0.002 68.870 68.868 0.001 0.000 0.909 8 T HN 0.190 nan 8.240 nan 0.000 0.501 9 L N 0.353 121.576 121.223 -0.000 0.000 2.261 9 L HA -0.080 4.245 4.340 -0.026 0.000 0.216 9 L C 2.787 179.657 176.870 -0.000 0.000 1.114 9 L CA 1.224 56.064 54.840 -0.001 0.000 0.777 9 L CB -0.325 41.733 42.059 -0.001 0.000 0.910 9 L HN 0.245 nan 8.230 nan 0.000 0.440 10 R N -0.267 120.233 120.500 0.000 0.000 2.066 10 R HA -0.114 4.210 4.340 -0.026 0.000 0.232 10 R C 2.407 178.708 176.300 0.002 0.000 1.131 10 R CA 1.170 57.271 56.100 0.001 0.000 0.955 10 R CB -0.293 30.008 30.300 0.001 0.000 0.851 10 R HN 0.338 nan 8.270 nan 0.000 0.432 11 R N 0.391 120.892 120.500 0.002 0.000 2.080 11 R HA -0.121 4.203 4.340 -0.026 0.000 0.236 11 R C 2.346 178.648 176.300 0.004 0.000 1.137 11 R CA 1.789 57.891 56.100 0.003 0.000 0.943 11 R CB -0.753 29.549 30.300 0.003 0.000 0.846 11 R HN 0.073 nan 8.270 nan 0.000 0.431 12 V N 0.624 120.539 119.914 0.003 0.000 2.295 12 V HA -0.167 3.938 4.120 -0.026 0.000 0.246 12 V C 2.459 178.555 176.094 0.003 0.000 1.049 12 V CA 2.089 64.391 62.300 0.003 0.000 1.024 12 V CB -1.238 30.586 31.823 0.001 0.000 0.648 12 V HN 0.563 nan 8.190 nan 0.000 0.447 13 G N 0.167 108.967 108.800 0.002 0.000 2.511 13 G HA2 -0.285 3.660 3.960 -0.026 0.000 0.216 13 G HA3 -0.285 3.660 3.960 -0.026 0.000 0.216 13 G C 1.237 176.140 174.900 0.005 0.000 1.218 13 G CA 1.165 46.265 45.100 0.001 0.000 0.788 13 G HN 0.489 nan 8.290 nan 0.000 0.560 14 D N 0.574 120.978 120.400 0.006 0.000 2.221 14 D HA -0.067 4.558 4.640 -0.026 0.000 0.204 14 D C 2.562 178.870 176.300 0.013 0.000 0.982 14 D CA 1.226 55.232 54.000 0.009 0.000 0.857 14 D CB -0.606 40.199 40.800 0.008 0.000 0.934 14 D HN 0.350 nan 8.370 nan 0.000 0.475 15 G N 0.603 109.410 108.800 0.012 0.000 2.394 15 G HA2 -0.077 3.868 3.960 -0.026 0.000 0.214 15 G HA3 -0.077 3.868 3.960 -0.026 0.000 0.214 15 G C 1.064 175.977 174.900 0.022 0.000 1.176 15 G CA 0.157 45.266 45.100 0.015 0.000 0.786 15 G HN 0.158 nan 8.290 nan 0.000 0.533 19 N N 0.772 119.502 118.700 0.050 0.000 2.520 19 N HA -0.095 4.629 4.740 -0.026 0.000 0.185 19 N C 0.513 176.066 175.510 0.071 0.000 1.068 19 N CA 0.646 53.723 53.050 0.046 0.000 0.911 19 N CB -0.003 38.510 38.487 0.042 0.000 0.961 19 N HN 0.219 nan 8.380 nan 0.000 0.446 23 A N 0.000 122.753 122.820 -0.112 0.000 2.254 23 A HA 0.000 4.305 4.320 -0.026 0.000 0.244 23 A CA 0.000 51.983 52.037 -0.091 0.000 0.836 23 A CB 0.000 18.936 19.000 -0.106 0.000 0.831 23 A HN 0.000 nan 8.150 nan 0.000 0.486