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 1p4b_1_P DATA FIRST_RESID 1 DATA SEQUENCE AHLENEVARL KK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.512 177.584 -0.120 0.000 1.274 1 A CA 0.000 51.923 52.037 -0.190 0.000 0.836 1 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 2 H N 0.680 119.750 119.070 -0.000 0.000 2.357 2 H HA -0.027 4.529 4.556 -0.000 0.000 0.301 2 H C 1.709 177.037 175.328 -0.000 0.000 1.082 2 H CA 2.038 58.086 56.048 -0.000 0.000 1.342 2 H CB 0.037 29.799 29.762 -0.000 0.000 1.389 2 H HN 0.487 nan 8.280 nan 0.000 0.511 3 L N 0.680 121.973 121.223 0.117 0.000 2.005 3 L HA -0.166 4.174 4.340 0.000 0.000 0.207 3 L C 2.209 179.101 176.870 0.037 0.000 1.072 3 L CA 1.342 56.220 54.840 0.064 0.000 0.744 3 L CB -0.263 41.823 42.059 0.044 0.000 0.895 3 L HN 0.344 nan 8.230 nan 0.000 0.433 4 E N -0.305 119.907 120.200 0.020 0.000 2.333 4 E HA -0.268 4.082 4.350 0.000 0.000 0.200 4 E C 1.573 178.183 176.600 0.017 0.000 1.010 4 E CA 1.267 57.673 56.400 0.011 0.000 0.841 4 E CB -0.233 29.465 29.700 -0.003 0.000 0.757 4 E HN 0.445 nan 8.360 nan 0.000 0.508 5 N N 0.478 119.197 118.700 0.031 0.000 2.290 5 N HA -0.112 4.628 4.740 0.000 0.000 0.179 5 N C 1.583 177.112 175.510 0.031 0.000 1.016 5 N CA 0.683 53.754 53.050 0.034 0.000 0.871 5 N CB 0.322 38.842 38.487 0.056 0.000 0.987 5 N HN -0.027 nan 8.380 nan 0.000 0.431 6 E N 0.032 120.253 120.200 0.035 0.000 2.152 6 E HA -0.049 4.301 4.350 0.000 0.000 0.192 6 E C 1.994 178.604 176.600 0.018 0.000 0.983 6 E CA 0.474 56.889 56.400 0.025 0.000 0.818 6 E CB -0.294 29.421 29.700 0.026 0.000 0.758 6 E HN 0.225 nan 8.360 nan 0.000 0.467 7 V N 1.680 121.604 119.914 0.017 0.000 2.343 7 V HA -0.226 3.894 4.120 0.000 0.000 0.247 7 V C 2.444 178.544 176.094 0.010 0.000 1.051 7 V CA 1.768 64.075 62.300 0.012 0.000 1.036 7 V CB -0.862 30.968 31.823 0.010 0.000 0.654 7 V HN 0.236 nan 8.190 nan 0.000 0.451 8 A N -0.064 122.762 122.820 0.011 0.000 1.978 8 A HA -0.260 4.060 4.320 0.000 0.000 0.220 8 A C 2.427 180.016 177.584 0.009 0.000 1.170 8 A CA 2.039 54.081 52.037 0.009 0.000 0.636 8 A CB -0.573 18.433 19.000 0.010 0.000 0.810 8 A HN 0.491 nan 8.150 nan 0.000 0.448 9 R N -0.321 120.185 120.500 0.010 0.000 2.066 9 R HA -0.019 4.321 4.340 0.000 0.000 0.232 9 R C 1.980 178.284 176.300 0.007 0.000 1.131 9 R CA 1.348 57.453 56.100 0.009 0.000 0.955 9 R CB -0.387 29.919 30.300 0.009 0.000 0.851 9 R HN 0.520 nan 8.270 nan 0.000 0.432 10 L N 0.937 122.164 121.223 0.007 0.000 2.042 10 L HA -0.182 4.159 4.340 0.000 0.000 0.210 10 L C 2.230 179.103 176.870 0.004 0.000 1.076 10 L CA 1.623 56.467 54.840 0.005 0.000 0.749 10 L CB -0.312 41.750 42.059 0.006 0.000 0.893 10 L HN 0.225 nan 8.230 nan 0.000 0.432 11 K N -0.135 120.268 120.400 0.005 0.000 2.515 11 K HA -0.041 4.279 4.320 0.000 0.000 0.196 11 K C -0.012 176.590 176.600 0.004 0.000 1.038 11 K CA 0.385 56.674 56.287 0.004 0.000 0.967 11 K CB 0.113 32.615 32.500 0.004 0.000 0.780 11 K HN 0.245 nan 8.250 nan 0.000 0.483 12 K N 0.000 120.402 120.400 0.004 0.000 2.780 12 K HA 0.000 4.320 4.320 0.000 0.000 0.191 12 K CA 0.000 56.289 56.287 0.004 0.000 0.838 12 K CB 0.000 32.502 32.500 0.003 0.000 1.064 12 K HN 0.000 nan 8.250 nan 0.000 0.543