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 2aiy_1_K 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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.850 174.900 -0.083 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 I N -2.021 118.433 120.570 -0.193 0.000 4.886 2 I HA 0.304 4.239 4.170 -0.391 0.000 0.312 2 I C -0.845 175.141 176.117 -0.219 0.000 1.161 2 I CA 0.854 61.914 61.300 -0.400 0.000 1.393 2 I CB 1.406 38.920 38.000 -0.809 0.000 1.647 2 I HN 0.066 8.195 8.210 -0.136 0.000 0.496 3 V N 1.628 121.452 119.914 -0.150 0.000 2.535 3 V HA -0.066 3.997 4.120 -0.095 0.000 0.246 3 V C 1.803 177.864 176.094 -0.054 0.000 1.045 3 V CA 2.655 64.900 62.300 -0.093 0.000 1.058 3 V CB -0.897 30.880 31.823 -0.076 0.000 0.689 3 V HN -0.206 7.895 8.190 -0.148 0.000 0.461 4 E N 0.332 120.506 120.200 -0.045 0.000 2.077 4 E HA -0.218 4.120 4.350 -0.020 0.000 0.193 4 E C 1.541 178.134 176.600 -0.011 0.000 0.989 4 E CA 3.225 59.611 56.400 -0.023 0.000 0.800 4 E CB -0.477 29.214 29.700 -0.016 0.000 0.746 4 E HN 0.370 8.697 8.360 -0.055 0.000 0.452 5 Q N -3.693 116.103 119.800 -0.007 0.000 2.297 5 Q HA -0.114 4.235 4.340 0.015 0.000 0.204 5 Q C 1.611 177.618 176.000 0.012 0.000 0.962 5 Q CA 2.186 57.997 55.803 0.013 0.000 0.879 5 Q CB -0.320 28.442 28.738 0.039 0.000 0.947 5 Q HN 0.215 8.475 8.270 -0.017 0.000 0.462 6 c N -2.354 116.243 118.600 -0.004 0.000 2.609 6 c HA 0.218 4.795 4.570 0.011 0.000 0.305 6 c C 1.603 175.688 174.090 -0.008 0.000 1.319 6 c CA 0.496 56.824 56.329 -0.002 0.000 1.793 6 c CB -0.873 41.630 42.510 -0.011 0.000 2.260 6 c HN -0.802 7.276 8.230 -0.021 0.140 0.535 7 C N 0.485 119.776 119.300 -0.015 0.000 2.539 7 C HA -0.088 4.365 4.460 -0.013 0.000 0.271 7 C C 1.003 175.988 174.990 -0.007 0.000 1.412 7 C CA 2.828 61.838 59.018 -0.013 0.000 1.729 7 C CB -1.998 25.731 27.740 -0.018 0.000 1.739 7 C HN 0.678 8.786 8.230 -0.021 0.110 0.570 8 T N 1.263 115.815 114.554 -0.004 0.000 2.914 8 T HA -0.010 4.339 4.350 -0.002 0.000 0.240 8 T C 0.333 175.034 174.700 0.001 0.000 1.025 8 T CA 2.051 64.150 62.100 -0.001 0.000 1.198 8 T CB 0.527 69.396 68.868 0.002 0.000 0.892 8 T HN 0.017 8.168 8.240 -0.003 0.088 0.417 9 S N -0.881 114.821 115.700 0.004 0.000 3.025 9 S HA 0.156 4.628 4.470 0.002 0.000 0.251 9 S C -1.139 173.465 174.600 0.006 0.000 0.954 9 S CA -0.265 57.938 58.200 0.004 0.000 1.092 9 S CB 0.988 64.192 63.200 0.006 0.000 1.079 9 S HN -0.082 8.232 8.310 0.006 0.000 0.543 10 I N -1.129 119.444 120.570 0.005 0.000 8.883 10 I HA -0.542 3.738 4.170 0.004 -0.108 0.126 10 I C -0.366 175.759 176.117 0.014 0.000 1.864 10 I CA 0.918 62.222 61.300 0.006 0.000 2.038 10 I CB -0.323 37.677 38.000 0.001 0.000 3.914 10 I HN -0.479 7.733 8.210 0.003 0.000 0.169 11 c N 4.497 123.108 118.600 0.019 0.000 2.345 11 c HA 0.206 4.799 4.570 0.038 0.000 0.370 11 c C -0.533 173.570 174.090 0.023 0.000 1.209 11 c CA -1.676 54.674 56.329 0.035 0.000 2.133 11 c CB 1.224 43.771 42.510 0.062 0.000 2.293 11 c HN 0.217 8.457 8.230 0.015 0.000 0.544 12 S N 0.242 115.962 115.700 0.034 0.000 2.601 12 S HA 0.093 4.555 4.470 -0.014 0.000 0.271 12 S C 1.531 176.112 174.600 -0.032 0.000 1.305 12 S CA -0.955 57.250 58.200 0.008 0.000 1.022 12 S CB 1.455 64.691 63.200 0.060 0.000 0.940 12 S HN 0.085 8.573 8.310 0.054 -0.145 0.525 13 L N 5.580 126.712 121.223 -0.152 0.000 2.012 13 L HA -0.234 4.028 4.340 -0.130 0.000 0.210 13 L C 1.187 177.942 176.870 -0.192 0.000 1.073 13 L CA 3.039 57.739 54.840 -0.233 0.000 0.748 13 L CB 0.097 41.899 42.059 -0.428 0.000 0.891 13 L HN 0.560 8.682 8.230 -0.180 0.000 0.431 14 Y N -5.104 115.198 120.300 0.004 0.000 2.352 14 Y HA -0.381 4.160 4.550 -0.015 0.000 0.292 14 Y C 2.383 178.268 175.900 -0.024 0.000 1.136 14 Y CA 2.631 60.724 58.100 -0.012 0.000 1.227 14 Y CB -0.990 37.462 38.460 -0.014 0.000 0.991 14 Y HN -0.637 7.406 8.280 -0.395 0.000 0.545 15 Q N -1.224 118.648 119.800 0.120 0.000 2.083 15 Q HA -0.242 4.118 4.340 0.033 0.000 0.198 15 Q C 2.614 178.657 176.000 0.071 0.000 0.969 15 Q CA 2.538 58.388 55.803 0.077 0.000 0.838 15 Q CB -0.061 28.744 28.738 0.112 0.000 0.900 15 Q HN -0.585 7.600 8.270 0.105 0.148 0.436 16 L N -0.717 120.575 121.223 0.114 0.000 2.093 16 L HA -0.298 4.284 4.340 0.403 0.000 0.208 16 L C 2.233 179.167 176.870 0.107 0.000 1.085 16 L CA 2.879 57.831 54.840 0.187 0.000 0.755 16 L CB -0.510 41.613 42.059 0.107 0.000 0.904 16 L HN -0.390 7.886 8.230 0.076 0.000 0.435 17 E N -1.343 118.877 120.200 0.033 0.000 2.267 17 E HA -0.300 4.067 4.350 0.027 0.000 0.197 17 E C 2.609 179.174 176.600 -0.058 0.000 0.998 17 E CA 2.787 59.194 56.400 0.012 0.000 0.830 17 E CB -0.866 28.862 29.700 0.047 0.000 0.751 17 E HN -0.254 8.111 8.360 0.037 0.016 0.491 18 N N -0.823 117.757 118.700 -0.200 0.000 2.459 18 N HA -0.130 4.480 4.740 -0.217 0.000 0.181 18 N C 0.653 175.890 175.510 -0.454 0.000 1.046 18 N CA 2.090 54.913 53.050 -0.379 0.000 0.904 18 N CB 0.060 38.199 38.487 -0.580 0.000 0.964 18 N HN -0.496 7.620 8.380 -0.190 0.150 0.444 19 Y N -4.838 115.473 120.300 0.018 0.000 2.467 19 Y HA 0.108 4.664 4.550 0.011 0.000 0.250 19 Y C -0.110 175.796 175.900 0.010 0.000 1.155 19 Y CA -0.511 57.597 58.100 0.012 0.000 1.249 19 Y CB -0.280 38.185 38.460 0.009 0.000 1.146 19 Y HN -0.311 7.710 8.280 -0.132 0.180 0.524 20 C N 2.084 121.442 119.300 0.097 0.000 2.652 20 C HA -0.008 4.499 4.460 0.078 0.000 0.412 20 C C -0.784 174.233 174.990 0.045 0.000 1.294 20 C CA 0.156 59.213 59.018 0.065 0.000 2.127 20 C CB -0.012 27.753 27.740 0.041 0.000 2.691 20 C HN -0.426 7.643 8.230 0.046 0.188 0.615 21 N N 0.000 118.723 118.700 0.039 0.000 1.763 21 N HA 0.000 4.755 4.740 0.025 0.000 0.220 21 N CA 0.000 53.067 53.050 0.029 0.000 0.885 21 N CB 0.000 38.506 38.487 0.031 0.000 1.341 21 N HN 0.000 8.404 8.380 0.040 0.000 0.667