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 2k91_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 3.936 3.960 -0.041 0.000 0.244 1 G C 0.000 174.841 174.900 -0.098 0.000 0.946 1 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 2 I N 0.475 120.942 120.570 -0.171 0.000 3.526 2 I HA 0.213 4.219 4.170 -0.273 0.000 0.294 2 I C -0.507 175.427 176.117 -0.306 0.000 1.229 2 I CA 0.697 61.795 61.300 -0.335 0.000 1.408 2 I CB 0.733 38.397 38.000 -0.561 0.000 1.127 2 I HN -0.318 7.797 8.210 -0.159 0.000 0.439 3 V N -2.631 117.169 119.914 -0.191 0.000 3.661 3 V HA 0.215 4.265 4.120 -0.117 0.000 0.271 3 V C 0.193 176.248 176.094 -0.064 0.000 1.315 3 V CA 1.094 63.322 62.300 -0.120 0.000 1.072 3 V CB -0.341 31.422 31.823 -0.100 0.000 0.830 3 V HN -0.420 7.672 8.190 -0.164 0.000 0.443 4 E N -0.218 119.946 120.200 -0.060 0.000 2.236 4 E HA -0.407 3.924 4.350 -0.032 0.000 0.205 4 E C 0.376 176.964 176.600 -0.020 0.000 1.028 4 E CA 2.707 59.087 56.400 -0.034 0.000 0.827 4 E CB -1.169 28.514 29.700 -0.028 0.000 0.735 4 E HN 0.493 8.765 8.360 -0.078 0.041 0.470 5 Q N -3.933 115.859 119.800 -0.014 0.000 2.514 5 Q HA 0.004 4.344 4.340 -0.000 0.000 0.208 5 Q C 1.722 177.723 176.000 0.002 0.000 0.938 5 Q CA 1.460 57.264 55.803 0.001 0.000 0.892 5 Q CB 0.224 28.972 28.738 0.016 0.000 1.050 5 Q HN -0.344 7.871 8.270 -0.022 0.041 0.595 6 c N -0.030 118.575 118.600 0.009 0.000 2.401 6 c HA -0.155 4.423 4.570 0.014 0.000 0.286 6 c C 1.797 175.885 174.090 -0.004 0.000 1.332 6 c CA 2.027 58.364 56.329 0.012 0.000 1.795 6 c CB -2.211 40.320 42.510 0.035 0.000 1.922 6 c HN 0.171 8.409 8.230 0.013 0.000 0.520 7 C N -2.814 116.477 119.300 -0.014 0.000 2.618 7 C HA -0.037 4.415 4.460 -0.014 0.000 0.264 7 C C 1.131 176.114 174.990 -0.012 0.000 1.334 7 C CA 1.504 60.512 59.018 -0.017 0.000 1.731 7 C CB -1.531 26.193 27.740 -0.026 0.000 1.852 7 C HN 0.584 8.650 8.230 -0.020 0.152 0.566 8 T N 0.476 115.024 114.554 -0.009 0.000 3.098 8 T HA 0.096 4.442 4.350 -0.007 0.000 0.246 8 T C 0.272 174.970 174.700 -0.003 0.000 0.983 8 T CA 1.206 63.302 62.100 -0.006 0.000 1.094 8 T CB 0.879 69.743 68.868 -0.006 0.000 1.035 8 T HN 0.106 8.135 8.240 -0.008 0.206 0.456 9 S N 1.994 117.693 115.700 -0.001 0.000 3.325 9 S HA 0.152 4.622 4.470 -0.000 0.000 0.174 9 S C -0.789 173.811 174.600 -0.001 0.000 0.791 9 S CA 0.101 58.301 58.200 0.000 0.000 1.138 9 S CB 1.342 64.544 63.200 0.003 0.000 0.696 9 S HN 0.394 8.591 8.310 -0.001 0.112 0.698 10 I N 0.035 120.605 120.570 0.000 0.000 3.352 10 I HA 0.300 4.466 4.170 -0.007 0.000 0.316 10 I C -1.064 175.050 176.117 -0.006 0.000 1.214 10 I CA -1.335 59.961 61.300 -0.006 0.000 0.934 10 I CB 2.222 40.217 38.000 -0.009 0.000 1.310 10 I HN -0.183 8.029 8.210 0.003 0.000 0.475 11 c N 1.381 119.966 118.600 -0.025 0.000 3.171 11 c HA 0.305 4.861 4.570 -0.023 0.000 0.336 11 c C -1.329 172.685 174.090 -0.127 0.000 1.198 11 c CA -1.240 55.066 56.329 -0.038 0.000 1.319 11 c CB 2.496 45.011 42.510 0.009 0.000 1.682 11 c HN 0.168 8.377 8.230 -0.035 0.000 0.497 12 S N 2.383 117.957 115.700 -0.209 0.000 2.548 12 S HA 0.134 4.321 4.470 -0.472 0.000 0.277 12 S C 0.945 175.169 174.600 -0.627 0.000 1.315 12 S CA -0.244 57.633 58.200 -0.538 0.000 1.050 12 S CB 0.907 63.680 63.200 -0.713 0.000 0.918 12 S HN -0.028 8.199 8.310 -0.137 0.000 0.497 13 L N 4.526 125.340 121.223 -0.682 0.000 2.012 13 L HA -0.293 3.905 4.340 -0.237 0.000 0.210 13 L C 0.747 177.407 176.870 -0.349 0.000 1.073 13 L CA 3.594 58.203 54.840 -0.386 0.000 0.748 13 L CB -0.142 41.777 42.059 -0.233 0.000 0.891 13 L HN 0.600 8.406 8.230 -0.707 0.000 0.431 14 Y N -7.753 112.518 120.300 -0.048 0.000 2.315 14 Y HA -0.339 4.171 4.550 -0.066 0.000 0.288 14 Y C 1.054 176.890 175.900 -0.106 0.000 1.154 14 Y CA 1.138 59.199 58.100 -0.065 0.000 1.229 14 Y CB -1.631 36.801 38.460 -0.047 0.000 0.980 14 Y HN -0.068 7.297 8.280 -1.524 0.000 0.540 15 Q N -1.385 118.325 119.800 -0.149 0.000 2.245 15 Q HA -0.158 4.140 4.340 -0.071 0.000 0.201 15 Q C 2.122 177.900 176.000 -0.369 0.000 0.955 15 Q CA 1.918 57.632 55.803 -0.148 0.000 0.870 15 Q CB -0.432 28.244 28.738 -0.104 0.000 0.945 15 Q HN -0.372 7.473 8.270 -0.438 0.162 0.461 16 L N -0.310 120.712 121.223 -0.335 0.000 2.201 16 L HA -0.255 3.670 4.340 -0.691 0.000 0.212 16 L C 1.696 178.260 176.870 -0.510 0.000 1.105 16 L CA 2.673 57.252 54.840 -0.434 0.000 0.775 16 L CB -0.979 41.010 42.059 -0.117 0.000 0.913 16 L HN 0.033 7.944 8.230 -0.262 0.162 0.440 17 E N -0.419 119.607 120.200 -0.290 0.000 2.273 17 E HA -0.390 3.887 4.350 -0.122 0.000 0.198 17 E C 1.746 178.190 176.600 -0.261 0.000 1.002 17 E CA 2.835 59.123 56.400 -0.186 0.000 0.828 17 E CB -0.590 29.060 29.700 -0.084 0.000 0.747 17 E HN -0.416 7.685 8.360 -0.214 0.132 0.491 18 N N -1.713 116.697 118.700 -0.483 0.000 2.443 18 N HA -0.201 4.435 4.740 -0.174 0.000 0.184 18 N C 0.699 176.080 175.510 -0.216 0.000 1.037 18 N CA 1.589 54.406 53.050 -0.389 0.000 0.896 18 N CB 0.265 38.479 38.487 -0.454 0.000 0.959 18 N HN -0.529 7.318 8.380 -0.597 0.175 0.442 19 Y N -3.653 116.649 120.300 0.004 0.000 2.839 19 Y HA 0.263 4.814 4.550 0.002 0.000 0.361 19 Y C -0.098 175.803 175.900 0.002 0.000 1.008 19 Y CA -1.790 56.310 58.100 0.001 0.000 1.534 19 Y CB -1.808 36.649 38.460 -0.004 0.000 1.395 19 Y HN 0.222 7.874 8.280 -0.752 0.177 0.534 20 C N -2.888 116.461 119.300 0.081 0.000 3.276 20 C HA 0.177 4.675 4.460 0.063 0.000 0.512 20 C C -0.121 174.894 174.990 0.041 0.000 1.376 20 C CA 0.232 59.280 59.018 0.049 0.000 2.319 20 C CB 2.020 29.767 27.740 0.013 0.000 3.330 20 C HN 0.047 8.235 8.230 0.048 0.071 0.596 21 N N 0.000 118.723 118.700 0.038 0.000 1.763 21 N HA 0.000 4.757 4.740 0.028 0.000 0.220 21 N CA 0.000 53.068 53.050 0.031 0.000 0.885 21 N CB 0.000 38.498 38.487 0.018 0.000 1.341 21 N HN 0.000 8.402 8.380 0.037 0.000 0.667