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 2bp5_1_P DATA FIRST_RESID 0 DATA SEQUENCE VEDYEQGLSG 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.047 176.094 -0.078 0.000 1.182 0 V CA 0.000 62.271 62.300 -0.049 0.000 1.235 0 V CB 0.000 31.800 31.823 -0.039 0.000 1.184 1 E N 0.319 120.464 120.200 -0.091 0.000 2.789 1 E HA 0.258 4.608 4.350 0.000 0.000 0.208 1 E C -0.699 175.781 176.600 -0.201 0.000 0.988 1 E CA -0.336 55.974 56.400 -0.150 0.000 1.092 1 E CB 0.616 30.246 29.700 -0.117 0.000 1.066 1 E HN 0.378 nan 8.360 nan 0.000 0.465 2 D N 1.124 121.440 120.400 -0.140 0.000 2.312 2 D HA 0.060 4.700 4.640 0.000 0.000 0.252 2 D C -0.394 175.829 176.300 -0.129 0.000 1.150 2 D CA -0.067 53.874 54.000 -0.098 0.000 0.870 2 D CB 0.581 41.366 40.800 -0.026 0.000 1.153 2 D HN 0.137 nan 8.370 nan 0.000 0.457 3 Y N 1.797 122.097 120.300 -0.000 0.000 2.632 3 Y HA -0.035 4.515 4.550 -0.000 0.000 0.329 3 Y C 1.312 177.212 175.900 -0.000 0.000 1.174 3 Y CA 0.078 58.178 58.100 -0.000 0.000 1.469 3 Y CB 0.600 39.060 38.460 -0.000 0.000 1.242 3 Y HN 0.103 nan 8.280 nan 0.000 0.540 4 E N 3.653 123.947 120.200 0.156 0.000 2.197 4 E HA 0.104 4.454 4.350 0.000 0.000 0.281 4 E C -0.708 175.949 176.600 0.095 0.000 0.995 4 E CA -0.688 55.768 56.400 0.093 0.000 0.808 4 E CB 1.396 31.128 29.700 0.054 0.000 1.093 4 E HN 0.610 nan 8.360 nan 0.000 0.394 5 Q N 0.847 120.684 119.800 0.061 0.000 2.314 5 Q HA 0.395 4.735 4.340 0.000 0.000 0.258 5 Q C 0.202 176.220 176.000 0.030 0.000 0.954 5 Q CA 0.379 56.206 55.803 0.039 0.000 0.890 5 Q CB 0.671 29.424 28.738 0.024 0.000 1.210 5 Q HN 0.740 nan 8.270 nan 0.000 0.410 6 G N 1.940 110.754 108.800 0.022 0.000 2.825 6 G HA2 -0.216 3.744 3.960 0.000 0.000 0.684 6 G HA3 -0.216 3.744 3.960 0.000 0.000 0.684 6 G C -0.958 173.956 174.900 0.023 0.000 1.528 6 G CA -0.469 44.642 45.100 0.018 0.000 0.963 6 G HN 0.626 nan 8.290 nan 0.000 0.577 7 L N 1.054 122.288 121.223 0.018 0.000 2.325 7 L HA 0.673 5.013 4.340 0.000 0.000 0.278 7 L C 1.006 177.884 176.870 0.014 0.000 1.023 7 L CA -0.841 54.011 54.840 0.019 0.000 0.811 7 L CB 1.837 43.906 42.059 0.017 0.000 1.249 7 L HN 0.617 nan 8.230 nan 0.000 0.431 8 S N 0.572 116.280 115.700 0.013 0.000 2.826 8 S HA 0.656 5.126 4.470 0.000 0.000 0.193 8 S C 0.391 174.996 174.600 0.008 0.000 0.838 8 S CA 0.376 58.582 58.200 0.010 0.000 0.844 8 S CB 1.023 64.228 63.200 0.010 0.000 0.816 8 S HN 0.905 nan 8.310 nan 0.000 0.626 9 G N 0.000 108.805 108.800 0.008 0.000 5.446 9 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G CA 0.000 45.104 45.100 0.006 0.000 0.502 9 G HN 0.000 nan 8.290 nan 0.000 0.925