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 1l2y_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYIQWLKDG GPSSGRPPPS 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 N HA 0.000 4.790 4.740 0.083 0.000 0.220 1 N C 0.000 175.574 175.510 0.106 0.000 1.280 1 N CA 0.000 53.099 53.050 0.082 0.000 0.885 1 N CB 0.000 38.520 38.487 0.055 0.000 1.341 2 L N -0.280 121.004 121.223 0.102 0.000 2.010 2 L HA -0.275 4.114 4.340 0.083 0.000 0.219 2 L C 1.264 178.226 176.870 0.152 0.000 1.077 2 L CA 3.295 58.197 54.840 0.104 0.000 0.773 2 L CB -1.214 40.891 42.059 0.078 0.000 0.892 2 L HN -0.141 8.138 8.230 0.083 0.000 0.436 3 Y N -1.632 118.720 120.300 0.087 0.000 2.293 3 Y HA -0.344 4.323 4.550 0.196 0.000 0.291 3 Y C 1.746 177.776 175.900 0.218 0.000 1.137 3 Y CA 3.344 61.537 58.100 0.156 0.000 1.202 3 Y CB -0.062 38.451 38.460 0.088 0.000 0.990 3 Y HN -0.158 8.298 8.280 0.293 0.000 0.537 4 I N -0.888 119.846 120.570 0.273 0.000 2.202 4 I HA -0.520 3.771 4.170 0.201 0.000 0.242 4 I C 2.126 178.307 176.117 0.108 0.000 1.091 4 I CA 1.929 63.335 61.300 0.177 0.000 1.368 4 I CB -1.404 36.671 38.000 0.125 0.000 1.058 4 I HN -0.440 7.776 8.210 0.243 0.140 0.410 5 Q N -0.083 119.777 119.800 0.100 0.000 2.170 5 Q HA -0.271 4.092 4.340 0.037 0.000 0.203 5 Q C 2.451 178.491 176.000 0.067 0.000 0.976 5 Q CA 3.340 59.182 55.803 0.066 0.000 0.858 5 Q CB -0.180 28.598 28.738 0.065 0.000 0.907 5 Q HN 0.049 8.388 8.270 0.116 0.000 0.433 6 W N 0.444 121.670 121.300 -0.124 0.000 2.409 6 W HA -0.287 4.289 4.660 -0.141 0.000 0.299 6 W C 1.311 177.724 176.519 -0.177 0.000 1.203 6 W CA 4.117 61.345 57.345 -0.195 0.000 1.298 6 W CB 0.195 29.439 29.460 -0.361 0.000 1.127 6 W HN -0.263 7.951 8.180 0.201 0.086 0.528 7 L N -1.821 119.311 121.223 -0.151 0.000 2.046 7 L HA -0.581 3.417 4.340 -0.570 0.000 0.208 7 L C 2.252 178.990 176.870 -0.220 0.000 1.077 7 L CA 3.014 57.702 54.840 -0.253 0.000 0.747 7 L CB -0.277 41.800 42.059 0.031 0.000 0.896 7 L HN 0.294 8.467 8.230 0.084 0.107 0.432 8 K N -0.167 120.165 120.400 -0.114 0.000 2.211 8 K HA -0.297 3.976 4.320 -0.078 0.000 0.204 8 K C 0.679 177.202 176.600 -0.127 0.000 1.047 8 K CA 2.694 58.927 56.287 -0.090 0.000 0.935 8 K CB -0.807 31.669 32.500 -0.039 0.000 0.728 8 K HN 0.224 8.442 8.250 -0.053 0.000 0.452 9 D N -2.643 117.647 120.400 -0.184 0.000 2.363 9 D HA -0.019 4.542 4.640 -0.131 0.000 0.220 9 D C 0.216 176.367 176.300 -0.248 0.000 0.994 9 D CA 1.011 54.894 54.000 -0.194 0.000 0.890 9 D CB 0.373 41.057 40.800 -0.195 0.000 0.906 9 D HN -0.522 7.697 8.370 -0.206 0.027 0.530 10 G N -3.747 104.862 108.800 -0.318 0.000 2.175 10 G HA2 -0.339 3.477 3.960 -0.241 0.000 0.182 10 G HA3 -0.339 3.477 3.960 -0.241 0.000 0.182 10 G C 0.083 174.685 174.900 -0.497 0.000 1.003 10 G CA -0.405 44.507 45.100 -0.312 0.000 0.666 10 G HN 0.111 8.016 8.290 -0.324 0.191 0.506 11 G N 1.111 109.348 108.800 -0.939 0.000 2.629 11 G HA2 -0.456 1.455 3.960 -3.542 0.000 0.313 11 G HA3 -0.456 2.710 3.960 -1.324 0.000 0.313 11 G C -1.996 172.322 174.900 -0.969 0.000 1.217 11 G CA 1.154 45.201 45.100 -1.756 0.000 0.994 11 G HN -0.319 7.414 8.290 -0.928 0.000 0.549 12 P HA -0.166 4.379 4.420 0.208 0.000 0.219 12 P C 0.599 177.866 177.300 -0.055 0.000 1.146 12 P CA 1.674 64.785 63.100 0.018 0.000 0.808 12 P CB 0.156 31.915 31.700 0.097 0.000 0.779 13 S N -2.827 112.794 115.700 -0.133 0.000 2.754 13 S HA 0.030 4.467 4.470 -0.056 0.000 0.223 13 S C 0.434 174.967 174.600 -0.111 0.000 0.951 13 S CA 1.373 59.513 58.200 -0.099 0.000 0.954 13 S CB -0.714 62.428 63.200 -0.097 0.000 0.780 13 S HN -0.278 7.877 8.310 -0.203 0.033 0.509 14 S N -0.559 115.062 115.700 -0.131 0.000 2.730 14 S HA 0.146 4.559 4.470 -0.095 0.000 0.244 14 S C 0.296 174.868 174.600 -0.046 0.000 1.022 14 S CA -0.330 57.800 58.200 -0.116 0.000 1.014 14 S CB 0.753 63.828 63.200 -0.208 0.000 0.963 14 S HN -0.701 7.408 8.310 -0.148 0.112 0.540 15 G N 1.469 110.263 108.800 -0.009 0.000 2.198 15 G HA2 -0.404 3.572 3.960 0.027 0.000 0.260 15 G HA3 -0.404 3.562 3.960 0.011 0.000 0.260 15 G C -1.175 173.760 174.900 0.059 0.000 1.025 15 G CA 0.494 45.607 45.100 0.022 0.000 0.769 15 G HN -0.202 8.078 8.290 -0.017 0.000 0.507 16 R N -2.420 118.150 120.500 0.116 0.000 2.564 16 R HA 0.546 4.963 4.340 0.127 0.000 0.284 16 R C -2.615 173.900 176.300 0.357 0.000 1.031 16 R CA -3.257 52.960 56.100 0.194 0.000 0.904 16 R CB 0.975 31.392 30.300 0.194 0.000 1.199 16 R HN -0.133 8.174 8.270 0.110 0.029 0.443 17 P HA 0.313 4.820 4.420 0.145 0.000 0.274 17 P C -2.232 174.907 177.300 -0.269 0.000 1.246 17 P CA -1.706 61.433 63.100 0.065 0.000 0.795 17 P CB -0.792 30.897 31.700 -0.018 0.000 1.006 18 P HA 0.251 2.721 4.420 -3.250 0.000 0.271 18 P C -2.216 174.630 177.300 -0.758 0.000 1.218 18 P CA -1.715 60.430 63.100 -1.592 0.000 0.780 18 P CB -0.328 30.599 31.700 -1.288 0.000 0.901 19 P HA 0.115 4.411 4.420 -0.206 0.000 0.282 19 P C -1.124 176.111 177.300 -0.109 0.000 1.274 19 P CA -0.225 62.721 63.100 -0.257 0.000 0.770 19 P CB 0.463 32.065 31.700 -0.164 0.000 0.867 20 S N 0.000 115.650 115.700 -0.083 0.000 0.000 20 S HA 0.000 4.450 4.470 -0.033 0.000 0.000 20 S CA 0.000 58.174 58.200 -0.043 0.000 0.000 20 S CB 0.000 63.172 63.200 -0.047 0.000 0.000 20 S HN 0.000 8.253 8.310 -0.095 0.000 0.000