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 2bxt_1_I DATA FIRST_RESID 9 DATA SEQUENCE GDFEEIPEEX L 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.985 174.900 0.141 0.000 0.946 9 G CA 0.000 45.197 45.100 0.161 0.000 0.502 10 D N 0.659 121.145 120.400 0.143 0.000 2.358 10 D HA 0.264 4.904 4.640 0.000 0.000 0.224 10 D C -0.282 175.956 176.300 -0.104 0.000 1.123 10 D CA -0.330 53.668 54.000 -0.004 0.000 0.833 10 D CB -0.016 40.737 40.800 -0.079 0.000 0.946 10 D HN 0.159 nan 8.370 nan 0.000 0.505 11 F N 1.405 121.355 119.950 -0.000 0.000 2.375 11 F HA 0.292 4.819 4.527 -0.000 0.000 0.333 11 F C 1.142 176.942 175.800 -0.000 0.000 1.104 11 F CA -0.909 57.091 58.000 -0.000 0.000 1.149 11 F CB 0.989 39.989 39.000 -0.000 0.000 1.190 11 F HN -0.256 nan 8.300 nan 0.000 0.533 12 E N 1.930 122.217 120.200 0.145 0.000 2.360 12 E HA 0.033 4.383 4.350 0.000 0.000 0.269 12 E C -0.427 176.236 176.600 0.106 0.000 1.022 12 E CA -0.228 56.226 56.400 0.091 0.000 0.887 12 E CB 0.414 30.146 29.700 0.053 0.000 0.990 12 E HN 0.361 nan 8.360 nan 0.000 0.426 13 E N 3.082 123.324 120.200 0.070 0.000 2.465 13 E HA -0.004 4.346 4.350 0.000 0.000 0.260 13 E C 0.276 176.902 176.600 0.043 0.000 0.980 13 E CA 0.229 56.660 56.400 0.052 0.000 0.927 13 E CB 0.288 30.009 29.700 0.034 0.000 0.934 13 E HN 0.455 nan 8.360 nan 0.000 0.459 14 I N -0.042 120.549 120.570 0.034 0.000 2.677 14 I HA 0.384 4.554 4.170 0.000 0.000 0.305 14 I C -2.094 174.032 176.117 0.015 0.000 0.988 14 I CA -2.465 58.850 61.300 0.025 0.000 1.260 14 I CB 0.307 38.318 38.000 0.017 0.000 1.410 14 I HN 0.124 nan 8.210 nan 0.000 0.523 15 P HA 0.020 nan 4.420 nan 0.000 0.261 15 P C 0.102 177.405 177.300 0.005 0.000 1.173 15 P CA 0.190 63.295 63.100 0.009 0.000 0.760 15 P CB 0.463 32.168 31.700 0.008 0.000 0.783 16 E N 1.497 121.700 120.200 0.004 0.000 2.209 16 E HA -0.187 4.163 4.350 0.000 0.000 0.196 16 E C 0.753 177.354 176.600 0.000 0.000 0.993 16 E CA 0.733 57.135 56.400 0.002 0.000 0.819 16 E CB 0.012 29.713 29.700 0.002 0.000 0.745 16 E HN 0.698 nan 8.360 nan 0.000 0.477 19 L N 0.000 121.219 121.223 -0.007 0.000 0.000 19 L HA 0.000 4.340 4.340 0.000 0.000 0.000 19 L CA 0.000 54.834 54.840 -0.009 0.000 0.000 19 L CB 0.000 42.054 42.059 -0.009 0.000 0.000 19 L HN 0.000 nan 8.230 nan 0.000 0.000