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 3d49_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.017 109.826 108.800 0.015 0.000 2.168 2 G HA2 -0.186 3.776 3.960 0.004 0.000 0.263 2 G HA3 -0.186 3.776 3.960 0.004 0.000 0.263 2 G C -0.373 174.541 174.900 0.023 0.000 0.977 2 G CA 0.688 45.797 45.100 0.015 0.000 0.659 2 G HN 1.396 nan 8.290 nan 0.000 0.533 3 L N 0.798 122.038 121.223 0.030 0.000 2.316 3 L HA 0.515 4.857 4.340 0.004 0.000 0.280 3 L C 0.730 177.634 176.870 0.056 0.000 1.006 3 L CA -0.919 53.946 54.840 0.041 0.000 0.836 3 L CB 1.307 43.385 42.059 0.031 0.000 1.221 3 L HN 0.076 nan 8.230 nan 0.000 0.418 4 R N 3.573 124.127 120.500 0.089 0.000 2.340 4 R HA 0.210 4.552 4.340 0.004 0.000 0.300 4 R C -1.646 174.713 176.300 0.098 0.000 1.069 4 R CA -1.607 54.565 56.100 0.120 0.000 0.984 4 R CB 0.770 31.201 30.300 0.218 0.000 1.003 4 R HN 0.281 nan 8.270 nan 0.000 0.459 5 P HA -0.182 nan 4.420 nan 0.000 0.216 5 P C 0.620 177.897 177.300 -0.038 0.000 1.150 5 P CA 1.078 64.185 63.100 0.012 0.000 0.843 5 P CB 0.263 31.966 31.700 0.005 0.000 0.787 6 L N -3.714 117.464 121.223 -0.075 0.000 2.607 6 L HA 0.230 4.573 4.340 0.004 0.000 0.228 6 L C 0.978 177.406 176.870 -0.737 0.000 1.123 6 L CA 0.884 55.512 54.840 -0.353 0.000 0.890 6 L CB -0.867 40.964 42.059 -0.381 0.000 1.103 6 L HN -0.092 nan 8.230 nan 0.000 0.468 7 F N -1.508 118.442 119.950 -0.000 0.000 1.943 7 F HA 0.137 4.664 4.527 -0.000 0.000 0.219 7 F C 2.013 177.813 175.800 -0.000 0.000 1.259 7 F CA -0.285 57.715 58.000 -0.000 0.000 1.284 7 F CB -0.151 38.849 39.000 -0.000 0.000 1.919 7 F HN -0.258 nan 8.300 nan 0.000 0.171 8 E N 1.090 121.414 120.200 0.207 0.000 2.130 8 E HA -0.174 4.178 4.350 0.004 0.000 0.196 8 E C 1.667 178.301 176.600 0.057 0.000 0.998 8 E CA 1.502 57.965 56.400 0.105 0.000 0.806 8 E CB -0.225 29.524 29.700 0.081 0.000 0.738 8 E HN 0.253 nan 8.360 nan 0.000 0.459 9 K N 0.130 120.556 120.400 0.043 0.000 2.288 9 K HA -0.041 4.282 4.320 0.004 0.000 0.201 9 K C 1.223 177.822 176.600 -0.002 0.000 1.048 9 K CA 0.805 57.101 56.287 0.015 0.000 0.956 9 K CB 0.097 32.602 32.500 0.008 0.000 0.746 9 K HN 0.026 nan 8.250 nan 0.000 0.461 10 K N 0.060 120.451 120.400 -0.015 0.000 2.373 10 K HA 0.098 4.420 4.320 0.004 0.000 0.202 10 K C 0.200 176.793 176.600 -0.012 0.000 1.025 10 K CA -0.040 56.228 56.287 -0.032 0.000 1.115 10 K CB 0.812 33.263 32.500 -0.081 0.000 0.858 10 K HN -0.141 nan 8.250 nan 0.000 0.525 11 S N 1.217 116.925 115.700 0.014 0.000 3.614 11 S HA -0.153 4.319 4.470 0.004 0.000 0.360 11 S C -0.207 174.416 174.600 0.037 0.000 1.023 11 S CA 0.307 58.524 58.200 0.029 0.000 1.114 11 S CB -1.126 62.084 63.200 0.017 0.000 0.907 11 S HN 0.269 nan 8.310 nan 0.000 0.470 12 L N 1.310 122.565 121.223 0.053 0.000 2.307 12 L HA 0.541 4.884 4.340 0.004 0.000 0.284 12 L C 0.791 177.814 176.870 0.254 0.000 1.023 12 L CA -0.693 54.198 54.840 0.086 0.000 0.810 12 L CB 1.441 43.476 42.059 -0.040 0.000 1.231 12 L HN 0.339 nan 8.230 nan 0.000 0.423 13 E N 1.634 121.967 120.200 0.221 0.000 2.700 13 E HA 0.533 4.886 4.350 0.004 0.000 0.253 13 E C -1.060 175.688 176.600 0.247 0.000 1.175 13 E CA -0.796 55.724 56.400 0.200 0.000 1.010 13 E CB 2.158 31.910 29.700 0.086 0.000 1.284 13 E HN 0.262 nan 8.360 nan 0.000 0.557 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.173 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494