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 3pkn_1_B DATA FIRST_RESID 15 DATA SEQUENCE LNPNAKVWQE I 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.872 176.870 0.003 0.000 1.165 15 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 15 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 16 N N 4.945 123.648 118.700 0.005 0.000 2.485 16 N HA 0.500 5.247 4.740 0.011 0.000 0.243 16 N C -1.461 174.056 175.510 0.011 0.000 0.987 16 N CA -1.413 51.642 53.050 0.008 0.000 0.940 16 N CB 1.542 40.035 38.487 0.009 0.000 1.122 16 N HN 0.340 nan 8.380 nan 0.000 0.509 17 P HA -0.028 nan 4.420 nan 0.000 0.234 17 P C -0.167 177.141 177.300 0.014 0.000 1.167 17 P CA 0.708 63.815 63.100 0.012 0.000 0.763 17 P CB 0.372 32.077 31.700 0.009 0.000 0.835 18 N N 0.083 118.791 118.700 0.014 0.000 2.398 18 N HA 0.097 4.844 4.740 0.011 0.000 0.188 18 N C 0.775 176.298 175.510 0.021 0.000 1.122 18 N CA 0.032 53.091 53.050 0.016 0.000 0.866 18 N CB 0.088 38.583 38.487 0.013 0.000 0.970 18 N HN 0.132 nan 8.380 nan 0.000 0.462 19 A N 1.324 124.159 122.820 0.024 0.000 2.520 19 A HA -0.027 4.299 4.320 0.011 0.000 0.235 19 A C 0.884 178.494 177.584 0.042 0.000 1.065 19 A CA 0.052 52.108 52.037 0.033 0.000 0.764 19 A CB 0.447 19.468 19.000 0.035 0.000 1.002 19 A HN 0.005 nan 8.150 nan 0.000 0.502 20 K N 1.668 122.099 120.400 0.050 0.000 2.451 20 K HA 0.161 4.488 4.320 0.011 0.000 0.280 20 K C -0.384 176.267 176.600 0.085 0.000 1.020 20 K CA 0.114 56.435 56.287 0.056 0.000 1.008 20 K CB 0.304 32.838 32.500 0.056 0.000 0.917 20 K HN 0.440 nan 8.250 nan 0.000 0.478 21 V N 6.062 126.018 119.914 0.070 0.000 2.529 21 V HA -0.044 4.082 4.120 0.011 0.000 0.292 21 V C 0.651 176.822 176.094 0.127 0.000 1.028 21 V CA -0.417 61.939 62.300 0.094 0.000 1.074 21 V CB 0.329 32.184 31.823 0.053 0.000 0.958 21 V HN 0.699 nan 8.190 nan 0.000 0.481 22 W N 5.711 127.011 121.300 -0.000 0.000 2.216 22 W HA 0.232 4.892 4.660 -0.000 0.000 0.326 22 W C -0.385 176.134 176.519 -0.000 0.000 1.319 22 W CA -0.508 56.837 57.345 -0.000 0.000 1.213 22 W CB 0.636 30.096 29.460 -0.000 0.000 1.171 22 W HN 0.590 nan 8.180 nan 0.000 0.557 23 Q N 4.105 123.406 119.800 -0.831 0.000 2.333 23 Q HA 0.120 4.466 4.340 0.011 0.000 0.268 23 Q C -0.817 174.625 176.000 -0.930 0.000 1.007 23 Q CA -0.625 54.800 55.803 -0.630 0.000 0.810 23 Q CB 2.699 31.205 28.738 -0.385 0.000 1.264 23 Q HN 0.440 nan 8.270 nan 0.000 0.452 24 E N 2.129 122.099 120.200 -0.384 0.000 2.313 24 E HA 0.382 4.739 4.350 0.011 0.000 0.272 24 E C -1.065 175.494 176.600 -0.069 0.000 1.038 24 E CA -0.246 56.120 56.400 -0.057 0.000 0.863 24 E CB 0.765 30.614 29.700 0.248 0.000 1.060 24 E HN 0.399 nan 8.360 nan 0.000 0.402 25 I N 0.000 120.577 120.570 0.012 0.000 0.000 25 I HA 0.000 4.176 4.170 0.011 0.000 0.000 25 I CA 0.000 61.302 61.300 0.004 0.000 0.000 25 I CB 0.000 37.992 38.000 -0.013 0.000 0.000 25 I HN 0.000 nan 8.210 nan 0.000 0.000