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 1w7g_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEYI 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 0.000 175.000 174.990 0.017 0.000 1.270 1 C CA 0.000 59.026 59.018 0.014 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 1.095 109.907 108.800 0.020 0.000 2.175 2 G HA2 -0.204 3.759 3.960 0.005 0.000 0.265 2 G HA3 -0.204 3.759 3.960 0.005 0.000 0.265 2 G C -0.331 174.589 174.900 0.033 0.000 0.979 2 G CA 0.748 45.862 45.100 0.023 0.000 0.663 2 G HN 1.378 nan 8.290 nan 0.000 0.533 3 L N 0.823 122.069 121.223 0.038 0.000 2.295 3 L HA 0.465 4.807 4.340 0.005 0.000 0.281 3 L C 0.822 177.730 176.870 0.064 0.000 1.018 3 L CA -0.925 53.945 54.840 0.049 0.000 0.841 3 L CB 1.200 43.282 42.059 0.038 0.000 1.218 3 L HN 0.084 nan 8.230 nan 0.000 0.424 4 R N 3.736 124.295 120.500 0.099 0.000 2.401 4 R HA 0.125 4.468 4.340 0.005 0.000 0.299 4 R C -1.589 174.774 176.300 0.105 0.000 1.064 4 R CA -1.524 54.656 56.100 0.133 0.000 1.000 4 R CB 0.571 31.019 30.300 0.246 0.000 0.973 4 R HN 0.296 nan 8.270 nan 0.000 0.438 5 P HA -0.187 nan 4.420 nan 0.000 0.216 5 P C 0.659 177.930 177.300 -0.048 0.000 1.153 5 P CA 1.181 64.287 63.100 0.010 0.000 0.858 5 P CB 0.261 31.963 31.700 0.004 0.000 0.789 6 L N -3.595 117.570 121.223 -0.096 0.000 2.592 6 L HA 0.179 4.522 4.340 0.005 0.000 0.227 6 L C 1.152 177.583 176.870 -0.732 0.000 1.127 6 L CA 1.065 55.681 54.840 -0.374 0.000 0.884 6 L CB -1.183 40.600 42.059 -0.460 0.000 1.065 6 L HN -0.016 nan 8.230 nan 0.000 0.457 7 F N -0.405 119.548 119.950 0.005 0.000 1.948 7 F HA 0.141 4.668 4.527 0.001 0.000 0.221 7 F C 2.183 177.987 175.800 0.007 0.000 1.234 7 F CA -0.221 57.783 58.000 0.006 0.000 1.301 7 F CB -0.195 38.809 39.000 0.007 0.000 1.848 7 F HN -0.198 nan 8.300 nan 0.000 0.260 8 E N 1.236 121.569 120.200 0.221 0.000 2.070 8 E HA -0.195 4.158 4.350 0.005 0.000 0.197 8 E C 1.743 178.383 176.600 0.067 0.000 1.004 8 E CA 1.731 58.202 56.400 0.117 0.000 0.805 8 E CB -0.326 29.430 29.700 0.093 0.000 0.744 8 E HN 0.270 nan 8.360 nan 0.000 0.451 9 K N 0.196 120.627 120.400 0.051 0.000 2.211 9 K HA -0.116 4.207 4.320 0.005 0.000 0.204 9 K C 1.251 177.853 176.600 0.004 0.000 1.047 9 K CA 1.091 57.391 56.287 0.021 0.000 0.935 9 K CB -0.015 32.492 32.500 0.011 0.000 0.728 9 K HN 0.039 nan 8.250 nan 0.000 0.452 10 K N 0.012 120.409 120.400 -0.006 0.000 2.387 10 K HA 0.103 4.425 4.320 0.005 0.000 0.203 10 K C 0.099 176.697 176.600 -0.002 0.000 1.030 10 K CA -0.036 56.237 56.287 -0.023 0.000 1.099 10 K CB 1.021 33.480 32.500 -0.068 0.000 0.863 10 K HN -0.091 nan 8.250 nan 0.000 0.529 11 S N 1.139 116.855 115.700 0.025 0.000 3.682 11 S HA -0.152 4.321 4.470 0.005 0.000 0.354 11 S C -0.204 174.427 174.600 0.052 0.000 1.034 11 S CA 0.290 58.514 58.200 0.041 0.000 1.084 11 S CB -1.239 61.977 63.200 0.026 0.000 0.903 11 S HN 0.287 nan 8.310 nan 0.000 0.470 12 L N 0.943 122.213 121.223 0.078 0.000 2.334 12 L HA 0.641 4.984 4.340 0.005 0.000 0.273 12 L C 0.711 177.745 176.870 0.273 0.000 1.013 12 L CA -0.830 54.080 54.840 0.115 0.000 0.816 12 L CB 1.626 43.695 42.059 0.016 0.000 1.278 12 L HN 0.347 nan 8.230 nan 0.000 0.431 13 E N 0.627 120.973 120.200 0.243 0.000 2.469 13 E HA 0.485 4.838 4.350 0.005 0.000 0.246 13 E C -1.099 175.617 176.600 0.194 0.000 0.969 13 E CA -0.433 56.083 56.400 0.192 0.000 0.881 13 E CB 1.597 31.343 29.700 0.077 0.000 1.320 13 E HN 0.478 nan 8.360 nan 0.000 0.421 14 Y N -2.751 117.545 120.300 -0.007 0.000 2.861 14 Y HA -0.143 4.410 4.550 0.004 0.000 0.466 14 Y C 0.225 176.123 175.900 -0.004 0.000 1.244 14 Y CA 0.458 58.554 58.100 -0.006 0.000 2.443 14 Y CB -1.622 36.834 38.460 -0.006 0.000 1.220 14 Y HN 0.617 nan 8.280 nan 0.000 0.617 15 I N 0.000 120.683 120.570 0.189 0.000 2.984 15 I HA 0.000 4.173 4.170 0.005 0.000 0.288 15 I CA 0.000 nan 61.300 nan 0.000 1.566 15 I CB 0.000 nan 38.000 nan 0.000 1.214 15 I HN 0.000 nan 8.210 nan 0.000 0.494