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 2bvr_1_I DATA FIRST_RESID 9 DATA SEQUENCE GDFEEIPEEX A 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 0.000 174.949 174.900 0.082 0.000 0.946 9 G CA 0.000 45.146 45.100 0.076 0.000 0.502 10 D N 0.066 120.546 120.400 0.133 0.000 2.213 10 D HA 0.074 4.714 4.640 0.000 0.000 0.205 10 D C 0.003 176.281 176.300 -0.037 0.000 0.961 10 D CA 0.450 54.482 54.000 0.054 0.000 0.853 10 D CB 0.219 41.072 40.800 0.089 0.000 0.967 10 D HN 0.230 nan 8.370 nan 0.000 0.496 11 F N 1.352 121.302 119.950 -0.000 0.000 2.425 11 F HA 0.261 4.788 4.527 -0.000 0.000 0.331 11 F C 0.775 176.575 175.800 -0.000 0.000 1.085 11 F CA -1.038 56.962 58.000 -0.000 0.000 1.028 11 F CB 1.034 40.034 39.000 -0.000 0.000 1.177 11 F HN -0.236 nan 8.300 nan 0.000 0.487 12 E N 2.489 122.779 120.200 0.151 0.000 2.373 12 E HA 0.075 4.425 4.350 0.000 0.000 0.267 12 E C -0.391 176.271 176.600 0.105 0.000 1.032 12 E CA -0.571 55.884 56.400 0.091 0.000 0.889 12 E CB 0.518 30.249 29.700 0.053 0.000 0.984 12 E HN 0.708 nan 8.360 nan 0.000 0.425 13 E N 4.390 124.632 120.200 0.068 0.000 2.415 13 E HA 0.087 4.437 4.350 0.000 0.000 0.262 13 E C 0.234 176.860 176.600 0.043 0.000 1.038 13 E CA -0.203 56.228 56.400 0.052 0.000 0.921 13 E CB 0.426 30.146 29.700 0.034 0.000 0.950 13 E HN 0.485 nan 8.360 nan 0.000 0.438 14 I N -1.600 118.989 120.570 0.032 0.000 2.707 14 I HA 0.509 4.679 4.170 0.000 0.000 0.309 14 I C -2.284 173.842 176.117 0.015 0.000 1.001 14 I CA -3.148 58.167 61.300 0.025 0.000 1.129 14 I CB 0.857 38.868 38.000 0.018 0.000 1.308 14 I HN 0.321 nan 8.210 nan 0.000 0.466 15 P HA 0.024 nan 4.420 nan 0.000 0.264 15 P C 0.069 177.372 177.300 0.005 0.000 1.179 15 P CA 0.121 63.226 63.100 0.008 0.000 0.763 15 P CB 0.500 32.205 31.700 0.008 0.000 0.806 16 E N 0.672 120.874 120.200 0.004 0.000 2.150 16 E HA -0.131 4.219 4.350 0.000 0.000 0.193 16 E C 0.395 176.995 176.600 0.000 0.000 0.985 16 E CA 0.606 57.007 56.400 0.002 0.000 0.814 16 E CB -0.017 29.684 29.700 0.002 0.000 0.752 16 E HN 0.579 nan 8.360 nan 0.000 0.466 19 A N 0.000 122.816 122.820 -0.007 0.000 0.000 19 A HA 0.000 4.320 4.320 0.000 0.000 0.000 19 A CA 0.000 52.031 52.037 -0.010 0.000 0.000 19 A CB 0.000 18.995 19.000 -0.008 0.000 0.000 19 A HN 0.000 nan 8.150 nan 0.000 0.000