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 2bxu_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 0.000 175.070 174.900 0.284 0.000 0.946 9 G CA 0.000 45.256 45.100 0.260 0.000 0.502 10 D N 0.041 120.547 120.400 0.176 0.000 2.389 10 D HA 0.133 4.773 4.640 0.000 0.000 0.250 10 D C 0.115 176.370 176.300 -0.076 0.000 1.136 10 D CA 0.182 54.184 54.000 0.002 0.000 0.945 10 D CB -0.466 40.272 40.800 -0.103 0.000 0.890 10 D HN 0.085 nan 8.370 nan 0.000 0.525 11 F N 0.881 120.831 119.950 -0.000 0.000 2.399 11 F HA 0.318 4.845 4.527 -0.000 0.000 0.342 11 F C 1.266 177.066 175.800 -0.000 0.000 1.106 11 F CA -1.174 56.826 58.000 -0.000 0.000 1.196 11 F CB 0.628 39.627 39.000 -0.000 0.000 1.163 11 F HN -0.227 nan 8.300 nan 0.000 0.547 12 E N 1.500 121.787 120.200 0.145 0.000 2.418 12 E HA 0.013 4.363 4.350 0.000 0.000 0.261 12 E C -0.349 176.313 176.600 0.103 0.000 1.070 12 E CA -0.045 56.408 56.400 0.088 0.000 0.931 12 E CB 0.378 30.111 29.700 0.056 0.000 0.954 12 E HN 0.302 nan 8.360 nan 0.000 0.439 13 E N 1.608 121.847 120.200 0.065 0.000 2.344 13 E HA 0.081 4.431 4.350 0.000 0.000 0.270 13 E C -0.318 176.307 176.600 0.041 0.000 1.021 13 E CA -0.146 56.284 56.400 0.050 0.000 0.887 13 E CB 0.564 30.284 29.700 0.033 0.000 0.997 13 E HN 0.276 nan 8.360 nan 0.000 0.429 14 I N 5.531 126.121 120.570 0.033 0.000 2.396 14 I HA 0.130 4.300 4.170 0.000 0.000 0.292 14 I C -1.805 174.321 176.117 0.014 0.000 0.999 14 I CA -2.356 58.958 61.300 0.024 0.000 1.310 14 I CB 0.513 38.522 38.000 0.015 0.000 1.404 14 I HN 0.260 nan 8.210 nan 0.000 0.496 15 P HA 0.000 nan 4.420 nan 0.000 0.263 15 P C 0.290 177.593 177.300 0.005 0.000 1.175 15 P CA 0.089 63.194 63.100 0.009 0.000 0.761 15 P CB 0.624 32.329 31.700 0.008 0.000 0.794 16 E N 1.541 121.743 120.200 0.004 0.000 2.070 16 E HA -0.212 4.138 4.350 0.000 0.000 0.197 16 E C 0.902 177.502 176.600 0.000 0.000 1.004 16 E CA 1.109 57.510 56.400 0.001 0.000 0.805 16 E CB -0.092 29.609 29.700 0.002 0.000 0.744 16 E HN 0.724 nan 8.360 nan 0.000 0.451 19 L N 0.000 121.219 121.223 -0.006 0.000 0.000 19 L HA 0.000 4.340 4.340 0.000 0.000 0.000 19 L CA 0.000 54.835 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