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 4aiy_1_E 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 4.004 3.960 0.073 0.000 0.244 1 G C 0.000 174.945 174.900 0.074 0.000 0.946 1 G CA 0.000 45.144 45.100 0.073 0.000 0.502 2 I N 0.036 120.574 120.570 -0.053 0.000 3.971 2 I HA 0.354 4.325 4.170 -0.331 0.000 0.303 2 I C 0.177 176.150 176.117 -0.240 0.000 1.233 2 I CA 0.049 61.154 61.300 -0.325 0.000 1.346 2 I CB 1.116 38.713 38.000 -0.672 0.000 1.273 2 I HN -0.251 7.931 8.210 -0.048 0.000 0.448 3 V N 2.420 122.246 119.914 -0.146 0.000 2.255 3 V HA -0.242 3.804 4.120 -0.124 0.000 0.243 3 V C 1.709 177.764 176.094 -0.065 0.000 1.038 3 V CA 3.520 65.758 62.300 -0.103 0.000 1.008 3 V CB -0.575 31.205 31.823 -0.071 0.000 0.645 3 V HN -0.388 7.733 8.190 -0.115 0.000 0.449 4 E N -1.144 119.032 120.200 -0.041 0.000 2.267 4 E HA -0.311 4.027 4.350 -0.020 0.000 0.197 4 E C 2.132 178.724 176.600 -0.014 0.000 0.998 4 E CA 2.810 59.199 56.400 -0.020 0.000 0.830 4 E CB -0.294 29.402 29.700 -0.007 0.000 0.751 4 E HN 0.142 8.479 8.360 -0.038 0.000 0.491 5 Q N -2.692 117.097 119.800 -0.018 0.000 2.163 5 Q HA -0.149 4.202 4.340 0.018 0.000 0.198 5 Q C 1.834 177.828 176.000 -0.010 0.000 0.954 5 Q CA 3.007 58.813 55.803 0.005 0.000 0.851 5 Q CB 0.126 28.890 28.738 0.042 0.000 0.928 5 Q HN -0.040 8.077 8.270 -0.034 0.132 0.459 6 c N -2.747 115.823 118.600 -0.049 0.000 2.735 6 c HA 0.152 4.772 4.570 -0.021 -0.063 0.271 6 c C 0.883 174.950 174.090 -0.039 0.000 1.281 6 c CA 0.328 56.629 56.329 -0.048 0.000 1.719 6 c CB -0.794 41.659 42.510 -0.095 0.000 2.024 6 c HN -0.237 7.860 8.230 -0.081 0.085 0.566 7 C N 0.579 119.855 119.300 -0.040 0.000 2.480 7 C HA 0.109 4.552 4.460 -0.029 0.000 0.317 7 C C 0.054 175.033 174.990 -0.018 0.000 1.300 7 C CA 1.097 60.096 59.018 -0.030 0.000 1.706 7 C CB -2.312 25.408 27.740 -0.034 0.000 1.840 7 C HN 0.779 8.873 8.230 -0.047 0.107 0.596 8 T N -1.673 112.873 114.554 -0.012 0.000 3.058 8 T HA 0.090 4.437 4.350 -0.006 0.000 0.247 8 T C 0.432 175.132 174.700 -0.001 0.000 0.987 8 T CA 0.795 62.892 62.100 -0.005 0.000 1.062 8 T CB 1.178 70.046 68.868 -0.000 0.000 1.048 8 T HN -0.232 7.902 8.240 -0.013 0.098 0.468 9 S N 0.100 115.801 115.700 0.002 0.000 3.082 9 S HA 0.145 4.617 4.470 0.004 0.000 0.253 9 S C -0.588 174.016 174.600 0.007 0.000 0.961 9 S CA 0.050 58.253 58.200 0.006 0.000 1.129 9 S CB 1.317 64.524 63.200 0.011 0.000 1.083 9 S HN -0.294 8.017 8.310 0.001 0.000 0.605 10 I N -0.115 120.455 120.570 0.000 0.000 8.714 10 I HA -0.543 3.748 4.170 -0.010 -0.126 0.126 10 I C -0.724 175.400 176.117 0.012 0.000 1.854 10 I CA 0.907 62.206 61.300 -0.001 0.000 2.050 10 I CB -0.769 37.230 38.000 -0.000 0.000 3.870 10 I HN -0.646 7.561 8.210 -0.005 0.000 0.173 11 c N 6.722 125.329 118.600 0.011 0.000 2.595 11 c HA -0.006 4.596 4.570 0.054 0.000 0.384 11 c C 0.382 174.497 174.090 0.042 0.000 1.289 11 c CA -0.637 55.717 56.329 0.041 0.000 2.372 11 c CB 0.753 43.295 42.510 0.053 0.000 2.593 11 c HN 0.261 8.488 8.230 -0.005 0.000 0.639 12 S N 1.340 117.080 115.700 0.067 0.000 2.652 12 S HA 0.214 4.701 4.470 0.030 0.000 0.270 12 S C 1.083 175.694 174.600 0.018 0.000 1.243 12 S CA -1.311 56.922 58.200 0.056 0.000 0.999 12 S CB 1.735 65.005 63.200 0.117 0.000 0.973 12 S HN 0.039 8.679 8.310 0.091 -0.276 0.544 13 L N 2.071 123.242 121.223 -0.087 0.000 2.043 13 L HA -0.319 3.949 4.340 -0.121 0.000 0.212 13 L C 1.308 178.053 176.870 -0.209 0.000 1.075 13 L CA 3.613 58.327 54.840 -0.210 0.000 0.752 13 L CB -0.045 41.771 42.059 -0.406 0.000 0.891 13 L HN 0.488 8.665 8.230 -0.089 0.000 0.432 14 Y N -5.354 114.966 120.300 0.033 0.000 2.352 14 Y HA -0.358 4.204 4.550 0.021 0.000 0.292 14 Y C 2.462 178.384 175.900 0.036 0.000 1.136 14 Y CA 2.536 60.651 58.100 0.026 0.000 1.227 14 Y CB -1.034 37.435 38.460 0.015 0.000 0.991 14 Y HN -0.021 8.124 8.280 -0.222 0.002 0.545 15 Q N -1.013 118.904 119.800 0.195 0.000 2.187 15 Q HA -0.221 4.206 4.340 0.145 0.000 0.199 15 Q C 2.140 178.293 176.000 0.255 0.000 0.957 15 Q CA 2.613 58.527 55.803 0.185 0.000 0.857 15 Q CB 0.034 28.883 28.738 0.185 0.000 0.929 15 Q HN -0.458 7.768 8.270 0.173 0.148 0.453 16 L N -2.043 119.307 121.223 0.213 0.000 2.217 16 L HA -0.261 4.370 4.340 0.486 0.000 0.211 16 L C 2.436 179.453 176.870 0.245 0.000 1.107 16 L CA 2.518 57.526 54.840 0.282 0.000 0.783 16 L CB -0.309 41.814 42.059 0.107 0.000 0.919 16 L HN -0.119 8.098 8.230 0.129 0.090 0.442 17 E N -0.074 120.198 120.200 0.120 0.000 2.118 17 E HA -0.365 4.024 4.350 0.064 0.000 0.195 17 E C 2.448 179.057 176.600 0.015 0.000 0.992 17 E CA 3.394 59.835 56.400 0.068 0.000 0.804 17 E CB -0.495 29.245 29.700 0.067 0.000 0.741 17 E HN -0.382 8.015 8.360 0.100 0.022 0.458 18 N N -1.760 116.892 118.700 -0.080 0.000 2.258 18 N HA -0.279 4.348 4.740 -0.188 0.000 0.187 18 N C 1.296 176.566 175.510 -0.400 0.000 1.012 18 N CA 2.361 55.228 53.050 -0.305 0.000 0.870 18 N CB -0.336 37.834 38.487 -0.528 0.000 0.977 18 N HN -0.401 7.953 8.380 -0.026 0.010 0.434 19 Y N -5.123 115.185 120.300 0.014 0.000 2.500 19 Y HA -0.027 4.529 4.550 0.009 0.000 0.270 19 Y C 0.174 176.078 175.900 0.006 0.000 1.134 19 Y CA -0.097 58.009 58.100 0.009 0.000 1.293 19 Y CB -0.206 38.258 38.460 0.006 0.000 1.063 19 Y HN -0.760 7.406 8.280 0.042 0.139 0.534 20 C N 0.882 120.256 119.300 0.124 0.000 2.775 20 C HA -0.141 4.370 4.460 0.085 0.000 0.391 20 C C 0.403 175.423 174.990 0.049 0.000 1.295 20 C CA 0.915 59.979 59.018 0.076 0.000 2.119 20 C CB 0.405 28.174 27.740 0.049 0.000 2.705 20 C HN -0.204 7.892 8.230 0.101 0.194 0.710 21 N N 0.000 118.723 118.700 0.038 0.000 1.763 21 N HA 0.000 4.756 4.740 0.027 0.000 0.220 21 N CA 0.000 53.066 53.050 0.027 0.000 0.885 21 N CB 0.000 38.502 38.487 0.026 0.000 1.341 21 N HN 0.000 8.403 8.380 0.038 0.000 0.667