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 1ev6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.915 174.900 0.024 0.000 0.946 1 G CA 0.000 45.127 45.100 0.045 0.000 0.502 2 I N 0.589 121.121 120.570 -0.063 0.000 2.315 2 I HA -0.163 4.006 4.170 -0.002 0.000 0.251 2 I C 2.475 178.512 176.117 -0.135 0.000 1.125 2 I CA 1.642 62.796 61.300 -0.243 0.000 1.392 2 I CB -0.120 37.447 38.000 -0.722 0.000 1.065 2 I HN 0.211 nan 8.210 nan 0.000 0.424 3 V N 1.043 120.900 119.914 -0.094 0.000 2.261 3 V HA -0.281 3.838 4.120 -0.002 0.000 0.246 3 V C 2.409 178.486 176.094 -0.028 0.000 1.047 3 V CA 2.136 64.401 62.300 -0.059 0.000 1.015 3 V CB -0.751 31.046 31.823 -0.044 0.000 0.642 3 V HN 0.402 nan 8.190 nan 0.000 0.446 4 E N -0.008 120.185 120.200 -0.011 0.000 2.058 4 E HA -0.258 4.091 4.350 -0.002 0.000 0.194 4 E C 2.221 178.829 176.600 0.013 0.000 0.997 4 E CA 1.667 58.070 56.400 0.004 0.000 0.801 4 E CB -0.396 29.312 29.700 0.013 0.000 0.746 4 E HN 0.694 nan 8.360 nan 0.000 0.450 5 Q N -0.826 118.990 119.800 0.027 0.000 2.172 5 Q HA -0.091 4.248 4.340 -0.002 0.000 0.200 5 Q C 1.017 177.039 176.000 0.037 0.000 0.964 5 Q CA 1.505 57.337 55.803 0.048 0.000 0.855 5 Q CB 0.090 28.889 28.738 0.101 0.000 0.918 5 Q HN 0.348 nan 8.270 nan 0.000 0.444 6 c N -1.235 117.371 118.600 0.010 0.000 3.336 6 c HA 0.308 4.877 4.570 -0.002 0.000 0.291 6 c C 1.823 175.908 174.090 -0.009 0.000 1.363 6 c CA -0.671 55.660 56.329 0.003 0.000 1.737 6 c CB -0.331 42.170 42.510 -0.015 0.000 2.274 6 c HN 0.619 nan 8.230 nan 0.000 0.663 7 C N 0.108 119.400 119.300 -0.013 0.000 2.865 7 C HA 0.049 4.508 4.460 -0.002 0.000 0.280 7 C C 2.577 177.564 174.990 -0.005 0.000 1.255 7 C CA 0.659 59.669 59.018 -0.013 0.000 1.705 7 C CB -1.165 26.563 27.740 -0.020 0.000 2.080 7 C HN 0.640 nan 8.230 nan 0.000 0.591 8 T N 1.003 115.558 114.554 0.000 0.000 2.937 8 T HA 0.014 4.363 4.350 -0.002 0.000 0.260 8 T C 0.801 175.505 174.700 0.007 0.000 1.051 8 T CA 1.381 63.484 62.100 0.004 0.000 1.141 8 T CB -0.031 68.841 68.868 0.007 0.000 0.879 8 T HN 0.656 nan 8.240 nan 0.000 0.459 9 S N -0.103 115.603 115.700 0.010 0.000 2.556 9 S HA 0.613 5.082 4.470 -0.002 0.000 0.271 9 S C -0.758 173.852 174.600 0.016 0.000 1.135 9 S CA -1.121 57.087 58.200 0.013 0.000 0.858 9 S CB 1.136 64.346 63.200 0.017 0.000 1.114 9 S HN 0.233 nan 8.310 nan 0.000 0.468 10 I N 1.305 121.885 120.570 0.017 0.000 2.618 10 I HA 0.137 4.305 4.170 -0.002 0.000 0.284 10 I C -0.056 176.079 176.117 0.031 0.000 1.146 10 I CA -0.244 61.068 61.300 0.019 0.000 1.425 10 I CB 0.043 38.053 38.000 0.017 0.000 1.383 10 I HN 0.594 nan 8.210 nan 0.000 0.562 11 c N 5.484 124.105 118.600 0.036 0.000 2.329 11 c HA 0.362 4.931 4.570 -0.002 0.000 0.329 11 c C 0.791 174.914 174.090 0.056 0.000 1.275 11 c CA -0.703 55.660 56.329 0.057 0.000 1.726 11 c CB 0.688 43.243 42.510 0.075 0.000 2.291 11 c HN 0.897 nan 8.230 nan 0.000 0.514 12 S N 3.428 119.172 115.700 0.073 0.000 2.584 12 S HA 0.245 4.714 4.470 -0.002 0.000 0.270 12 S C 0.987 175.619 174.600 0.055 0.000 1.346 12 S CA -0.513 57.731 58.200 0.074 0.000 1.018 12 S CB 0.344 63.624 63.200 0.134 0.000 0.899 12 S HN 0.652 nan 8.310 nan 0.000 0.542 13 L N 0.131 121.342 121.223 -0.020 0.000 2.265 13 L HA -0.107 4.232 4.340 -0.002 0.000 0.215 13 L C 1.975 178.794 176.870 -0.085 0.000 1.117 13 L CA 1.284 56.074 54.840 -0.083 0.000 0.782 13 L CB -0.701 41.252 42.059 -0.177 0.000 0.914 13 L HN 0.719 nan 8.230 nan 0.000 0.441 14 Y N 0.407 120.722 120.300 0.024 0.000 2.242 14 Y HA -0.212 4.338 4.550 0.000 0.000 0.291 14 Y C 2.749 178.662 175.900 0.021 0.000 1.137 14 Y CA 1.137 59.247 58.100 0.017 0.000 1.181 14 Y CB -0.342 38.123 38.460 0.010 0.000 0.989 14 Y HN 0.218 nan 8.280 nan 0.000 0.527 15 Q N -0.481 119.431 119.800 0.186 0.000 2.230 15 Q HA -0.095 4.244 4.340 -0.002 0.000 0.202 15 Q C 2.114 178.208 176.000 0.157 0.000 0.963 15 Q CA 0.953 56.837 55.803 0.134 0.000 0.866 15 Q CB -0.156 28.658 28.738 0.127 0.000 0.931 15 Q HN 0.485 nan 8.270 nan 0.000 0.452 16 L N 0.587 121.909 121.223 0.165 0.000 2.201 16 L HA -0.148 4.191 4.340 -0.002 0.000 0.212 16 L C 2.029 179.023 176.870 0.206 0.000 1.105 16 L CA 0.877 55.858 54.840 0.234 0.000 0.775 16 L CB -0.278 41.853 42.059 0.119 0.000 0.913 16 L HN 0.246 nan 8.230 nan 0.000 0.440 17 E N 0.422 120.684 120.200 0.103 0.000 2.267 17 E HA -0.224 4.124 4.350 -0.002 0.000 0.197 17 E C 1.610 178.211 176.600 0.002 0.000 0.998 17 E CA 0.931 57.367 56.400 0.061 0.000 0.830 17 E CB -0.206 29.534 29.700 0.067 0.000 0.751 17 E HN 0.621 nan 8.360 nan 0.000 0.491 18 N N -0.461 118.184 118.700 -0.091 0.000 2.364 18 N HA -0.158 4.581 4.740 -0.002 0.000 0.183 18 N C 0.750 176.006 175.510 -0.423 0.000 1.022 18 N CA 0.628 53.499 53.050 -0.297 0.000 0.883 18 N CB 0.026 38.225 38.487 -0.481 0.000 0.965 18 N HN 0.222 nan 8.380 nan 0.000 0.438 19 Y N 0.124 120.434 120.300 0.015 0.000 2.457 19 Y HA 0.218 4.766 4.550 -0.002 0.000 0.263 19 Y C 0.840 176.745 175.900 0.008 0.000 1.164 19 Y CA -0.756 57.349 58.100 0.010 0.000 1.274 19 Y CB -0.142 38.323 38.460 0.007 0.000 1.097 19 Y HN 0.003 nan 8.280 nan 0.000 0.523 20 C N 2.395 121.751 119.300 0.093 0.000 2.657 20 C HA 0.188 4.646 4.460 -0.002 0.000 0.404 20 C C 0.858 175.871 174.990 0.038 0.000 1.291 20 C CA -0.767 58.289 59.018 0.063 0.000 2.218 20 C CB -0.655 27.109 27.740 0.040 0.000 2.687 20 C HN 0.591 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.720 118.700 0.034 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 21 N CA 0.000 53.064 53.050 0.023 0.000 0.885 21 N CB 0.000 38.504 38.487 0.027 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667