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 3izo_1_H DATA FIRST_RESID 7 DATA SEQUENCE SEDTFNPVYP YDT 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.603 174.600 0.005 0.000 1.055 7 S CA 0.000 58.201 58.200 0.002 0.000 1.107 7 S CB 0.000 63.205 63.200 0.008 0.000 0.593 8 E N 2.351 122.549 120.200 -0.004 0.000 2.840 8 E HA -0.359 3.991 4.350 -0.000 0.000 0.219 8 E C -0.242 176.365 176.600 0.011 0.000 0.850 8 E CA 1.830 58.226 56.400 -0.007 0.000 1.211 8 E CB -0.641 29.052 29.700 -0.012 0.000 1.288 8 E HN 0.933 nan 8.360 nan 0.000 0.485 9 D N -0.791 119.629 120.400 0.034 0.000 2.740 9 D HA -0.002 4.638 4.640 -0.000 0.000 0.125 9 D C -1.642 174.695 176.300 0.063 0.000 1.052 9 D CA 1.148 55.173 54.000 0.042 0.000 0.919 9 D CB -1.144 39.671 40.800 0.025 0.000 0.669 9 D HN 0.562 nan 8.370 nan 0.000 0.425 10 T N 1.469 116.084 114.554 0.101 0.000 3.772 10 T HA 0.144 4.494 4.350 -0.000 0.000 0.235 10 T C -1.262 173.605 174.700 0.279 0.000 0.569 10 T CA -0.261 61.919 62.100 0.134 0.000 1.263 10 T CB -1.239 67.690 68.868 0.101 0.000 1.502 10 T HN 0.401 nan 8.240 nan 0.000 0.621 11 F N 3.557 123.517 119.950 0.017 0.000 3.677 11 F HA 0.216 4.743 4.527 -0.000 0.000 0.346 11 F C -1.263 174.556 175.800 0.033 0.000 0.857 11 F CA -0.875 57.138 58.000 0.022 0.000 1.665 11 F CB 0.381 39.388 39.000 0.012 0.000 1.993 11 F HN 0.389 nan 8.300 nan 0.000 0.868 12 N N 5.045 123.653 118.700 -0.152 0.000 2.699 12 N HA 0.478 5.218 4.740 -0.000 0.000 0.232 12 N C -2.205 173.219 175.510 -0.143 0.000 1.027 12 N CA -2.381 50.620 53.050 -0.082 0.000 0.920 12 N CB 1.271 39.746 38.487 -0.020 0.000 1.148 12 N HN 0.124 nan 8.380 nan 0.000 0.509 13 P HA -0.246 nan 4.420 nan 0.000 0.221 13 P C -0.137 177.222 177.300 0.099 0.000 1.151 13 P CA 1.170 64.292 63.100 0.037 0.000 0.843 13 P CB 0.150 32.074 31.700 0.374 0.000 0.778 14 V N -3.556 116.410 119.914 0.087 0.000 5.925 14 V HA -0.252 3.868 4.120 -0.000 0.000 0.321 14 V C -0.149 175.987 176.094 0.070 0.000 0.499 14 V CA 1.182 63.510 62.300 0.046 0.000 0.667 14 V CB -2.810 29.003 31.823 -0.018 0.000 0.336 14 V HN 0.486 nan 8.190 nan 0.000 1.132 15 Y N 1.237 121.453 120.300 -0.140 0.000 2.301 15 Y HA 0.358 4.908 4.550 0.000 0.000 0.334 15 Y C -2.238 173.305 175.900 -0.595 0.000 1.158 15 Y CA -2.191 55.648 58.100 -0.435 0.000 1.266 15 Y CB 2.342 40.394 38.460 -0.680 0.000 1.153 15 Y HN 0.303 nan 8.280 nan 0.000 0.453 16 P HA -0.157 nan 4.420 nan 0.000 0.212 16 P C -0.212 176.993 177.300 -0.159 0.000 0.974 16 P CA 0.904 64.016 63.100 0.021 0.000 1.226 16 P CB -0.376 31.365 31.700 0.068 0.000 1.258 17 Y N 0.694 120.920 120.300 -0.123 0.000 2.395 17 Y HA -0.083 4.467 4.550 -0.000 0.000 0.293 17 Y C 1.733 177.564 175.900 -0.114 0.000 1.123 17 Y CA 0.494 58.451 58.100 -0.238 0.000 1.227 17 Y CB -0.258 38.067 38.460 -0.224 0.000 1.012 17 Y HN 0.302 nan 8.280 nan 0.000 0.552 18 D N -0.253 120.200 120.400 0.088 0.000 2.344 18 D HA 0.078 4.718 4.640 -0.000 0.000 0.244 18 D C 0.291 176.608 176.300 0.029 0.000 1.134 18 D CA 0.001 54.032 54.000 0.051 0.000 0.930 18 D CB 1.587 42.417 40.800 0.049 0.000 1.175 18 D HN 0.006 nan 8.370 nan 0.000 0.437 19 T N 0.000 114.568 114.554 0.023 0.000 0.000 19 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 19 T CA 0.000 62.113 62.100 0.021 0.000 0.000 19 T CB 0.000 68.878 68.868 0.017 0.000 0.000 19 T HN 0.000 nan 8.240 nan 0.000 0.000