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 1ica_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATcDLLSGTG INHSAcAAHc LLRGNRGGYc NGKGVcVcRN 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 A HA 0.000 4.299 4.320 -0.036 0.000 0.244 1 A C 0.000 177.542 177.584 -0.070 0.000 1.274 1 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 2 T N -1.394 113.099 114.554 -0.102 0.000 2.768 2 T HA 0.284 4.527 4.350 -0.179 0.000 0.268 2 T C -1.418 173.175 174.700 -0.178 0.000 0.969 2 T CA -1.312 60.677 62.100 -0.184 0.000 1.008 2 T CB 1.492 70.212 68.868 -0.247 0.000 1.371 2 T HN -0.555 7.632 8.240 -0.090 0.000 0.587 3 c N 3.651 122.080 118.600 -0.284 0.000 2.264 3 c HA 0.204 4.736 4.570 -0.064 0.000 0.322 3 c C -1.127 172.963 174.090 0.001 0.000 1.210 3 c CA -0.680 55.589 56.329 -0.100 0.000 1.539 3 c CB -0.762 41.774 42.510 0.044 0.000 2.167 3 c HN 0.116 8.015 8.230 -0.551 0.000 0.463 4 D N 5.927 126.297 120.400 -0.050 0.000 3.535 4 D HA 0.055 4.811 4.640 0.194 0.000 0.189 4 D C -0.439 175.667 176.300 -0.323 0.000 1.133 4 D CA -0.242 53.738 54.000 -0.033 0.000 1.280 4 D CB 0.177 40.958 40.800 -0.031 0.000 1.013 4 D HN -0.059 8.256 8.370 -0.092 0.000 0.328 5 L N -2.830 118.279 121.223 -0.190 0.000 2.624 5 L HA 0.181 4.333 4.340 -0.314 0.000 0.222 5 L C 1.203 178.001 176.870 -0.120 0.000 1.046 5 L CA 0.438 55.160 54.840 -0.195 0.000 0.872 5 L CB 1.423 43.423 42.059 -0.099 0.000 1.190 5 L HN -0.171 7.998 8.230 -0.101 0.000 0.487 6 L N -6.194 114.979 121.223 -0.083 0.000 3.470 6 L HA -0.460 3.851 4.340 -0.048 0.000 0.128 6 L C -0.185 176.660 176.870 -0.041 0.000 4.405 6 L CA 2.085 56.891 54.840 -0.056 0.000 0.603 6 L CB -1.553 40.471 42.059 -0.058 0.000 3.528 6 L HN -0.039 8.416 8.230 -0.076 -0.270 0.821 7 S N -0.480 115.195 115.700 -0.043 0.000 2.526 7 S HA 0.269 4.725 4.470 -0.024 0.000 0.293 7 S C 0.802 175.385 174.600 -0.029 0.000 1.092 7 S CA -1.232 56.950 58.200 -0.029 0.000 0.980 7 S CB 2.370 65.556 63.200 -0.024 0.000 1.048 7 S HN -0.360 7.867 8.310 -0.053 0.051 0.483 8 G N 4.222 113.010 108.800 -0.019 0.000 2.816 8 G HA2 -0.368 3.585 3.960 -0.012 0.000 0.229 8 G HA3 -0.368 3.586 3.960 -0.009 0.000 0.229 8 G C -0.469 174.422 174.900 -0.015 0.000 1.158 8 G CA 2.450 47.542 45.100 -0.014 0.000 0.761 8 G HN 0.508 8.788 8.290 -0.016 0.000 0.636 9 T N -1.497 113.048 114.554 -0.014 0.000 3.327 9 T HA 0.203 4.547 4.350 -0.011 0.000 0.244 9 T C -1.062 173.627 174.700 -0.018 0.000 1.074 9 T CA -1.455 60.638 62.100 -0.012 0.000 1.156 9 T CB -0.149 68.716 68.868 -0.006 0.000 1.087 9 T HN -0.670 7.561 8.240 -0.014 0.001 0.575 10 G N 2.221 111.004 108.800 -0.029 0.000 2.849 10 G HA2 0.062 4.008 3.960 -0.024 0.000 0.174 10 G HA3 0.062 3.998 3.960 -0.041 0.000 0.174 10 G C 0.075 174.950 174.900 -0.041 0.000 1.370 10 G CA -1.430 43.650 45.100 -0.034 0.000 1.040 10 G HN -0.098 8.115 8.290 -0.036 0.056 0.582 11 I N 1.892 122.432 120.570 -0.051 0.000 2.317 11 I HA -0.435 3.720 4.170 -0.025 0.000 0.244 11 I C 0.186 176.279 176.117 -0.041 0.000 0.986 11 I CA 1.671 62.940 61.300 -0.051 0.000 1.286 11 I CB -0.025 37.922 38.000 -0.088 0.000 0.983 11 I HN 0.072 8.252 8.210 -0.051 0.000 0.422 12 N N -1.821 116.831 118.700 -0.079 0.000 2.667 12 N HA -0.415 4.293 4.740 -0.053 0.000 0.263 12 N C 0.317 175.868 175.510 0.069 0.000 1.038 12 N CA 0.313 53.347 53.050 -0.026 0.000 0.749 12 N CB -0.641 37.850 38.487 0.006 0.000 0.892 12 N HN 0.190 8.476 8.380 -0.119 0.024 0.546 13 H N -3.188 115.906 119.070 0.040 0.000 2.561 13 H HA -0.218 4.362 4.556 0.041 0.000 0.278 13 H C 1.055 176.410 175.328 0.046 0.000 1.014 13 H CA 0.038 56.116 56.048 0.050 0.000 1.211 13 H CB -0.518 29.293 29.762 0.081 0.000 1.365 13 H HN 0.161 8.288 8.280 -0.255 0.000 0.594 14 S N 1.487 117.383 115.700 0.326 0.000 2.502 14 S HA -0.586 3.999 4.470 0.191 0.000 0.288 14 S C 1.463 176.114 174.600 0.085 0.000 1.186 14 S CA 3.561 61.866 58.200 0.174 0.000 1.182 14 S CB -0.237 63.034 63.200 0.118 0.000 1.135 14 S HN -0.111 8.305 8.310 0.339 0.097 0.442 15 A N -0.076 122.789 122.820 0.075 0.000 1.929 15 A HA -0.434 3.911 4.320 0.042 0.000 0.221 15 A C 1.814 179.422 177.584 0.041 0.000 1.211 15 A CA 3.081 55.145 52.037 0.046 0.000 0.657 15 A CB -1.138 17.883 19.000 0.034 0.000 0.827 15 A HN 0.198 8.385 8.150 0.089 0.016 0.462 16 c N -2.075 116.539 118.600 0.023 0.000 2.462 16 c HA -0.271 4.327 4.570 0.046 0.000 0.278 16 c C 1.633 175.720 174.090 -0.005 0.000 1.253 16 c CA 2.796 59.129 56.329 0.007 0.000 1.713 16 c CB -2.635 39.843 42.510 -0.053 0.000 2.049 16 c HN 0.101 8.341 8.230 0.033 0.010 0.477 17 A N 1.357 124.139 122.820 -0.064 0.000 1.881 17 A HA -0.388 4.114 4.320 -0.100 -0.242 0.219 17 A C 1.818 179.394 177.584 -0.014 0.000 1.215 17 A CA 3.145 55.145 52.037 -0.061 0.000 0.648 17 A CB -1.089 17.892 19.000 -0.032 0.000 0.832 17 A HN -0.014 8.030 8.150 -0.088 0.053 0.455 18 A N -1.925 120.907 122.820 0.020 0.000 1.859 18 A HA -0.454 3.876 4.320 0.015 0.000 0.218 18 A C 1.576 179.184 177.584 0.039 0.000 1.209 18 A CA 3.246 55.301 52.037 0.031 0.000 0.639 18 A CB -1.193 17.835 19.000 0.046 0.000 0.835 18 A HN 0.119 8.286 8.150 0.027 0.000 0.450 19 H N -0.719 118.333 119.070 -0.030 0.000 2.292 19 H HA -0.429 4.112 4.556 -0.025 0.000 0.292 19 H C 2.228 177.532 175.328 -0.041 0.000 1.100 19 H CA 3.645 59.674 56.048 -0.033 0.000 1.238 19 H CB -0.176 29.564 29.762 -0.037 0.000 1.355 19 H HN -0.608 7.763 8.280 0.152 0.000 0.484 20 c N -0.874 117.627 118.600 -0.165 0.000 2.413 20 c HA -0.323 4.058 4.570 -0.316 0.000 0.277 20 c C 2.526 176.521 174.090 -0.158 0.000 1.228 20 c CA 3.940 60.142 56.329 -0.212 0.000 1.731 20 c CB -2.068 40.362 42.510 -0.133 0.000 2.042 20 c HN 0.010 8.232 8.230 -0.013 0.000 0.468 21 L N 0.316 121.481 121.223 -0.096 0.000 1.997 21 L HA -0.331 4.193 4.340 -0.060 -0.220 0.216 21 L C 2.774 179.601 176.870 -0.072 0.000 1.074 21 L CA 3.266 58.067 54.840 -0.065 0.000 0.763 21 L CB -0.927 41.111 42.059 -0.034 0.000 0.890 21 L HN 0.125 8.310 8.230 -0.075 0.000 0.434 22 L N -3.132 118.045 121.223 -0.076 0.000 1.997 22 L HA -0.441 3.873 4.340 -0.042 0.000 0.216 22 L C 2.360 179.179 176.870 -0.086 0.000 1.074 22 L CA 2.680 57.480 54.840 -0.067 0.000 0.763 22 L CB -0.646 41.378 42.059 -0.058 0.000 0.890 22 L HN -0.276 7.912 8.230 -0.070 0.000 0.434 23 R N -2.617 117.799 120.500 -0.139 0.000 2.083 23 R HA -0.189 4.089 4.340 -0.103 0.000 0.237 23 R C 0.522 176.771 176.300 -0.084 0.000 1.137 23 R CA 0.919 56.943 56.100 -0.126 0.000 0.951 23 R CB 0.668 30.858 30.300 -0.184 0.000 0.851 23 R HN -0.489 7.663 8.270 -0.195 0.001 0.434 24 G N -2.969 105.781 108.800 -0.083 0.000 2.467 24 G HA2 -0.146 3.851 3.960 -0.049 0.000 0.226 24 G HA3 -0.146 3.784 3.960 -0.049 0.000 0.226 24 G C -2.082 172.783 174.900 -0.057 0.000 1.162 24 G CA -0.559 44.506 45.100 -0.058 0.000 0.838 24 G HN -0.111 8.048 8.290 -0.102 0.070 0.498 25 N N -0.537 118.123 118.700 -0.067 0.000 2.701 25 N HA 0.814 5.523 4.740 -0.051 0.000 0.290 25 N C -0.950 174.530 175.510 -0.050 0.000 1.338 25 N CA -0.831 52.181 53.050 -0.063 0.000 0.799 25 N CB 3.194 41.629 38.487 -0.087 0.000 1.491 25 N HN -0.676 7.659 8.380 -0.075 0.000 0.540 26 R N -2.755 117.719 120.500 -0.043 0.000 2.637 26 R HA 0.397 4.721 4.340 -0.025 0.000 0.446 26 R C -1.793 174.493 176.300 -0.024 0.000 1.024 26 R CA -1.278 54.807 56.100 -0.026 0.000 1.080 26 R CB -0.434 29.860 30.300 -0.010 0.000 1.421 26 R HN -0.116 8.126 8.270 -0.047 0.000 0.593 27 G N -1.097 107.669 108.800 -0.058 0.000 3.022 27 G HA2 0.167 4.110 3.960 -0.029 0.000 0.284 27 G HA3 0.167 4.238 3.960 -0.109 -0.177 0.284 27 G C -1.865 172.939 174.900 -0.160 0.000 1.375 27 G CA -1.257 43.791 45.100 -0.086 0.000 0.902 27 G HN -0.647 7.599 8.290 -0.074 0.000 0.538 28 G N -1.343 107.286 108.800 -0.285 0.000 2.243 28 G HA2 -0.160 3.808 3.960 -0.329 0.000 0.231 28 G HA3 -0.160 3.738 3.960 -0.222 -0.072 0.231 28 G C -1.534 173.095 174.900 -0.451 0.000 2.559 28 G CA -0.289 44.617 45.100 -0.323 0.000 1.110 28 G HN -0.175 7.901 8.290 -0.358 0.000 0.618 29 Y N -3.061 117.067 120.300 -0.286 0.000 2.790 29 Y HA 0.633 4.786 4.550 -0.662 0.000 0.323 29 Y C -2.076 173.807 175.900 -0.029 0.000 1.230 29 Y CA -4.178 53.750 58.100 -0.287 0.000 1.121 29 Y CB 1.604 40.025 38.460 -0.066 0.000 1.328 29 Y HN -0.247 7.545 8.280 -0.813 0.000 0.514 30 c N 0.243 119.133 118.600 0.484 0.000 2.307 30 c HA 0.765 5.709 4.570 0.206 -0.250 0.340 30 c C 0.201 174.495 174.090 0.340 0.000 1.275 30 c CA -2.587 53.923 56.329 0.302 0.000 1.811 30 c CB 0.306 42.939 42.510 0.205 0.000 2.372 30 c HN -0.209 8.365 8.230 0.574 0.000 0.531 31 N N 3.793 122.652 118.700 0.264 0.000 2.413 31 N HA -0.007 4.886 4.740 0.255 0.000 0.266 31 N C 1.260 176.833 175.510 0.104 0.000 1.238 31 N CA -0.476 52.703 53.050 0.216 0.000 0.972 31 N CB 1.188 39.788 38.487 0.190 0.000 1.210 31 N HN 0.233 8.729 8.380 0.194 0.000 0.547 32 G N -0.943 107.901 108.800 0.073 0.000 2.917 32 G HA2 -0.338 3.638 3.960 0.026 0.000 0.249 32 G HA3 -0.338 3.644 3.960 0.037 0.000 0.249 32 G C 0.527 175.448 174.900 0.036 0.000 1.101 32 G CA 2.156 47.280 45.100 0.040 0.000 0.732 32 G HN 0.341 8.681 8.290 0.083 0.000 0.650 33 K N 0.881 121.306 120.400 0.040 0.000 2.021 33 K HA -0.013 4.322 4.320 0.025 0.000 0.205 33 K C 0.517 177.139 176.600 0.038 0.000 1.047 33 K CA 2.621 58.928 56.287 0.032 0.000 0.943 33 K CB 0.413 32.930 32.500 0.029 0.000 0.725 33 K HN 0.136 8.406 8.250 0.047 0.008 0.439 34 G N -1.647 107.184 108.800 0.052 0.000 2.508 34 G HA2 -0.209 3.844 3.960 0.082 0.000 0.232 34 G HA3 -0.209 3.780 3.960 0.049 0.000 0.232 34 G C -2.082 172.850 174.900 0.054 0.000 1.450 34 G CA -0.345 44.791 45.100 0.061 0.000 0.923 34 G HN -0.181 8.143 8.290 0.058 0.000 0.559 35 V N -0.583 119.368 119.914 0.061 0.000 2.864 35 V HA 0.285 4.421 4.120 0.027 0.000 0.314 35 V C -0.846 175.271 176.094 0.039 0.000 1.073 35 V CA -1.577 60.745 62.300 0.038 0.000 0.956 35 V CB 3.850 35.690 31.823 0.028 0.000 1.023 35 V HN -0.618 7.689 8.190 0.080 -0.069 0.435 36 c N 6.244 124.849 118.600 0.008 0.000 2.442 36 c HA 0.680 5.440 4.570 -0.017 -0.199 0.362 36 c C -0.708 173.347 174.090 -0.057 0.000 1.242 36 c CA -1.322 54.995 56.329 -0.021 0.000 1.741 36 c CB -1.485 41.012 42.510 -0.022 0.000 2.378 36 c HN 0.175 8.405 8.230 0.001 0.000 0.549 37 V N 5.947 125.773 119.914 -0.147 0.000 2.864 37 V HA 0.615 4.662 4.120 -0.122 0.000 0.314 37 V C -2.316 173.559 176.094 -0.366 0.000 1.073 37 V CA -2.498 59.675 62.300 -0.213 0.000 0.956 37 V CB 3.228 34.931 31.823 -0.200 0.000 1.023 37 V HN 0.722 8.803 8.190 -0.181 0.000 0.435 38 c N 2.966 121.406 118.600 -0.268 0.000 2.401 38 c HA 0.331 4.791 4.570 -0.323 -0.085 0.356 38 c C -0.762 173.180 174.090 -0.248 0.000 1.192 38 c CA -0.880 55.291 56.329 -0.264 0.000 2.028 38 c CB 2.379 44.795 42.510 -0.158 0.000 2.344 38 c HN 0.262 8.382 8.230 -0.183 0.000 0.525 39 R N -0.432 119.952 120.500 -0.193 0.000 2.855 39 R HA 0.271 4.562 4.340 -0.082 0.000 0.266 39 R C -2.112 174.158 176.300 -0.050 0.000 1.034 39 R CA -1.387 54.654 56.100 -0.097 0.000 0.944 39 R CB 3.719 33.994 30.300 -0.041 0.000 1.219 39 R HN 0.032 8.192 8.270 -0.184 0.000 0.474 40 N N 0.000 118.689 118.700 -0.019 0.000 1.763 40 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 40 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 40 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 40 N HN 0.000 8.376 8.380 -0.007 0.000 0.667