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 1kqi_1_A DATA FIRST_RESID 1 DATA SEQUENCE KcLAEAADcS PWSGDSccKP YLcScIFFYP cScRPKGW 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 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 1 K C 0.000 176.595 176.600 -0.008 0.000 0.988 1 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 1 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 2 c N -3.089 115.500 118.600 -0.018 0.000 3.307 2 c HA 0.514 5.181 4.570 -0.017 -0.106 0.333 2 c C -1.293 172.766 174.090 -0.052 0.000 1.291 2 c CA -1.288 55.027 56.329 -0.023 0.000 1.273 2 c CB 2.458 44.963 42.510 -0.008 0.000 1.580 2 c HN 0.162 8.377 8.230 -0.024 0.000 0.481 3 L N 1.912 123.099 121.223 -0.061 0.000 2.360 3 L HA 0.246 4.531 4.340 -0.091 0.000 0.276 3 L C -0.032 176.732 176.870 -0.176 0.000 1.121 3 L CA -0.181 54.601 54.840 -0.097 0.000 0.845 3 L CB 0.291 42.302 42.059 -0.081 0.000 1.143 3 L HN 0.655 8.729 8.230 -0.042 0.131 0.452 4 A N 5.030 127.719 122.820 -0.219 0.000 2.296 4 A HA -0.031 3.986 4.320 -0.504 0.000 0.276 4 A C -1.182 176.112 177.584 -0.483 0.000 1.356 4 A CA -0.513 51.294 52.037 -0.382 0.000 0.825 4 A CB 0.635 19.478 19.000 -0.262 0.000 1.308 4 A HN 0.398 8.451 8.150 -0.162 0.000 0.515 5 E N -1.466 118.378 120.200 -0.593 0.000 2.366 5 E HA -0.345 3.784 4.350 -0.368 0.000 0.266 5 E C -0.001 176.498 176.600 -0.168 0.000 1.015 5 E CA 0.613 56.794 56.400 -0.365 0.000 0.906 5 E CB -0.442 29.177 29.700 -0.136 0.000 0.979 5 E HN -0.034 7.970 8.360 -0.593 0.000 0.443 6 A N 1.866 124.611 122.820 -0.126 0.000 2.930 6 A HA -0.389 3.884 4.320 -0.122 -0.026 0.273 6 A C -1.708 175.814 177.584 -0.104 0.000 1.435 6 A CA 1.054 53.029 52.037 -0.104 0.000 0.780 6 A CB -1.476 17.486 19.000 -0.062 0.000 1.034 6 A HN 0.832 8.821 8.150 -0.117 0.091 0.562 7 A N -1.825 120.921 122.820 -0.124 0.000 2.304 7 A HA 0.274 4.539 4.320 -0.091 0.000 0.323 7 A C -1.829 175.697 177.584 -0.096 0.000 1.195 7 A CA -1.803 50.170 52.037 -0.106 0.000 0.826 7 A CB 2.049 20.978 19.000 -0.118 0.000 1.184 7 A HN -0.661 7.403 8.150 -0.143 0.000 0.496 8 D N 1.195 121.546 120.400 -0.083 0.000 2.455 8 D HA -0.145 4.570 4.640 -0.090 -0.129 0.241 8 D C -0.100 176.152 176.300 -0.079 0.000 1.138 8 D CA 0.223 54.174 54.000 -0.082 0.000 0.877 8 D CB 0.050 40.806 40.800 -0.073 0.000 1.187 8 D HN 0.032 8.357 8.370 -0.076 0.000 0.451 9 c N 3.990 122.538 118.600 -0.087 0.000 2.382 9 c HA 0.112 4.641 4.570 -0.068 0.000 0.363 9 c C 0.731 174.768 174.090 -0.088 0.000 1.213 9 c CA -0.993 55.288 56.329 -0.081 0.000 2.363 9 c CB 0.607 43.066 42.510 -0.085 0.000 2.397 9 c HN 0.243 8.316 8.230 -0.096 0.100 0.573 10 S N 3.288 118.945 115.700 -0.071 0.000 2.528 10 S HA 0.132 4.563 4.470 -0.064 0.000 0.277 10 S C -0.918 173.599 174.600 -0.138 0.000 1.297 10 S CA -1.574 56.586 58.200 -0.067 0.000 1.052 10 S CB -0.201 62.990 63.200 -0.015 0.000 0.917 10 S HN 0.291 8.568 8.310 -0.056 0.000 0.492 11 P HA -0.045 4.054 4.420 -0.535 0.000 0.216 11 P C -0.406 176.501 177.300 -0.655 0.000 1.153 11 P CA 1.371 64.119 63.100 -0.587 0.000 0.848 11 P CB 0.170 31.315 31.700 -0.924 0.000 0.787 12 W N -2.482 118.811 121.300 -0.011 0.000 3.792 12 W HA 0.212 4.868 4.660 -0.006 0.000 0.217 12 W C -0.280 176.235 176.519 -0.007 0.000 1.098 12 W CA 0.000 57.341 57.345 -0.008 0.000 1.657 12 W CB 1.009 30.465 29.460 -0.008 0.000 0.773 12 W HN -0.412 7.821 8.180 0.088 0.000 0.836 13 S N -1.068 114.768 115.700 0.227 0.000 2.536 13 S HA 0.186 4.714 4.470 0.097 0.000 0.271 13 S C -1.470 173.179 174.600 0.081 0.000 1.134 13 S CA 0.155 58.430 58.200 0.126 0.000 0.897 13 S CB 0.778 64.047 63.200 0.116 0.000 1.094 13 S HN -0.630 7.838 8.310 0.263 0.000 0.473 14 G N 4.076 112.904 108.800 0.046 0.000 2.566 14 G HA2 0.068 4.045 3.960 0.028 0.000 0.138 14 G HA3 0.068 4.040 3.960 0.020 0.000 0.138 14 G C -1.968 172.940 174.900 0.013 0.000 1.133 14 G CA 0.025 45.140 45.100 0.026 0.000 1.037 14 G HN 0.050 8.366 8.290 0.044 0.000 0.491 15 D N 1.496 121.896 120.400 0.000 0.000 2.229 15 D HA 0.270 4.911 4.640 0.001 0.000 0.249 15 D C -0.698 175.598 176.300 -0.007 0.000 1.027 15 D CA 0.196 54.193 54.000 -0.005 0.000 0.923 15 D CB 1.831 42.623 40.800 -0.014 0.000 1.174 15 D HN 0.064 8.431 8.370 -0.004 0.000 0.443 16 S N 0.925 116.624 115.700 -0.002 0.000 2.616 16 S HA 0.293 4.763 4.470 -0.000 0.000 0.277 16 S C 0.273 174.872 174.600 -0.001 0.000 1.234 16 S CA -0.545 57.656 58.200 0.002 0.000 1.028 16 S CB 1.402 64.610 63.200 0.013 0.000 0.988 16 S HN 0.258 8.568 8.310 0.000 0.000 0.522 17 c N 1.624 120.228 118.600 0.006 0.000 2.657 17 c HA -0.192 4.486 4.570 -0.026 -0.124 0.420 17 c C 0.877 174.994 174.090 0.044 0.000 1.323 17 c CA 0.361 56.697 56.329 0.011 0.000 1.894 17 c CB -1.331 41.203 42.510 0.040 0.000 2.681 17 c HN 0.393 8.628 8.230 0.010 0.000 0.613 18 c N 6.141 124.758 118.600 0.029 0.000 2.662 18 c HA -0.027 4.584 4.570 0.067 0.000 0.420 18 c C 0.041 174.289 174.090 0.263 0.000 1.314 18 c CA 0.392 56.776 56.329 0.091 0.000 1.963 18 c CB -0.024 42.491 42.510 0.009 0.000 2.686 18 c HN 0.858 8.949 8.230 -0.050 0.108 0.609 19 K N 4.364 124.879 120.400 0.192 0.000 2.270 19 K HA 0.113 4.570 4.320 0.152 -0.046 0.276 19 K C -1.464 175.227 176.600 0.152 0.000 1.023 19 K CA -1.747 54.634 56.287 0.156 0.000 0.955 19 K CB -0.363 32.184 32.500 0.078 0.000 0.975 19 K HN 0.034 8.362 8.250 0.131 0.000 0.471 20 P HA 0.300 4.741 4.420 0.035 0.000 0.257 20 P C -2.041 175.233 177.300 -0.043 0.000 1.737 20 P CA -0.778 62.303 63.100 -0.031 0.000 1.130 20 P CB -0.147 31.504 31.700 -0.082 0.000 1.572 21 Y N -1.062 119.262 120.300 0.040 0.000 2.480 21 Y HA -0.236 4.421 4.550 0.079 -0.059 0.338 21 Y C 0.019 175.951 175.900 0.054 0.000 1.220 21 Y CA 1.541 59.671 58.100 0.049 0.000 1.430 21 Y CB 0.253 38.722 38.460 0.015 0.000 1.311 21 Y HN -0.377 7.969 8.280 0.389 0.167 0.575 22 L N 1.114 122.472 121.223 0.226 0.000 2.365 22 L HA 0.415 4.836 4.340 0.134 0.000 0.273 22 L C -1.410 175.497 176.870 0.061 0.000 1.000 22 L CA -1.926 53.018 54.840 0.173 0.000 0.819 22 L CB 4.393 46.616 42.059 0.274 0.000 1.284 22 L HN 0.559 8.946 8.230 0.261 0.000 0.418 23 c N 7.546 126.159 118.600 0.021 0.000 2.663 23 c HA -0.019 4.615 4.570 -0.111 -0.131 0.398 23 c C -0.460 173.565 174.090 -0.107 0.000 1.356 23 c CA -0.714 55.576 56.329 -0.065 0.000 1.629 23 c CB -1.446 41.039 42.510 -0.041 0.000 2.402 23 c HN 0.620 8.880 8.230 0.049 0.000 0.598 24 S N 8.485 124.001 115.700 -0.308 0.000 2.465 24 S HA 0.198 4.575 4.470 -0.155 0.000 0.279 24 S C -0.449 174.062 174.600 -0.148 0.000 1.201 24 S CA -1.276 56.697 58.200 -0.379 0.000 1.053 24 S CB 0.492 63.041 63.200 -1.085 0.000 0.953 24 S HN 0.645 8.631 8.310 -0.365 0.105 0.488 25 c N 6.495 125.089 118.600 -0.010 0.000 2.641 25 c HA 0.350 4.901 4.570 -0.032 0.000 0.294 25 c C 0.151 174.281 174.090 0.068 0.000 1.496 25 c CA -0.977 55.352 56.329 -0.000 0.000 1.672 25 c CB -1.691 40.807 42.510 -0.021 0.000 2.763 25 c HN 0.610 8.878 8.230 0.064 0.000 0.545 26 I N -2.034 118.629 120.570 0.154 0.000 3.468 26 I HA 0.199 4.572 4.170 0.337 0.000 0.276 26 I C -0.058 176.230 176.117 0.286 0.000 1.182 26 I CA -0.399 61.088 61.300 0.313 0.000 0.881 26 I CB 0.342 38.600 38.000 0.431 0.000 1.609 26 I HN -0.685 7.536 8.210 0.117 0.059 0.780 27 F N -1.394 118.662 119.950 0.177 0.000 2.074 27 F HA -0.196 4.396 4.527 0.108 0.000 0.293 27 F C 1.420 177.340 175.800 0.199 0.000 1.116 27 F CA 1.599 59.694 58.000 0.158 0.000 1.212 27 F CB -0.403 38.686 39.000 0.149 0.000 0.998 27 F HN -0.116 8.733 8.300 0.914 0.000 0.471 28 F N -1.103 119.023 119.950 0.294 0.000 2.259 28 F HA -0.071 4.474 4.527 0.029 0.000 0.298 28 F C -0.501 175.240 175.800 -0.098 0.000 1.088 28 F CA 0.381 58.425 58.000 0.074 0.000 1.358 28 F CB 0.070 39.108 39.000 0.063 0.000 1.040 28 F HN -0.524 8.172 8.300 0.659 0.000 0.505 29 Y N -1.259 119.052 120.300 0.018 0.000 2.328 29 Y HA 0.286 4.667 4.550 -0.281 0.000 0.337 29 Y C -2.380 173.453 175.900 -0.112 0.000 0.966 29 Y CA -3.888 54.125 58.100 -0.145 0.000 1.136 29 Y CB 0.132 38.509 38.460 -0.139 0.000 1.170 29 Y HN -0.652 7.907 8.280 0.497 0.019 0.470 30 P HA 0.072 4.456 4.420 -0.059 0.000 0.274 30 P C -0.140 177.119 177.300 -0.068 0.000 1.256 30 P CA -0.837 62.225 63.100 -0.063 0.000 0.795 30 P CB 1.264 32.904 31.700 -0.099 0.000 1.038 31 c N 1.311 119.858 118.600 -0.088 0.000 2.447 31 c HA 0.073 4.708 4.570 -0.099 -0.124 0.402 31 c C 0.222 174.246 174.090 -0.110 0.000 1.473 31 c CA 0.769 57.037 56.329 -0.102 0.000 1.402 31 c CB -2.758 39.685 42.510 -0.112 0.000 2.435 31 c HN 0.554 8.728 8.230 -0.093 0.000 0.626 32 S N 4.455 120.075 115.700 -0.133 0.000 2.543 32 S HA 0.460 5.052 4.470 -0.114 -0.190 0.271 32 S C -0.509 173.985 174.600 -0.177 0.000 1.148 32 S CA -1.559 56.559 58.200 -0.137 0.000 0.914 32 S CB 1.861 64.988 63.200 -0.120 0.000 1.096 32 S HN 0.384 8.598 8.310 -0.159 0.000 0.471 33 c N 4.485 123.005 118.600 -0.133 0.000 2.657 33 c HA -0.146 4.508 4.570 -0.093 -0.140 0.404 33 c C -0.383 173.635 174.090 -0.120 0.000 1.369 33 c CA 1.167 57.434 56.329 -0.103 0.000 1.665 33 c CB -2.727 39.744 42.510 -0.065 0.000 2.453 33 c HN 1.029 9.107 8.230 -0.114 0.084 0.599 34 R N 3.762 124.175 120.500 -0.145 0.000 2.832 34 R HA 0.625 4.923 4.340 -0.069 0.000 0.271 34 R C -2.538 173.898 176.300 0.227 0.000 0.996 34 R CA -3.838 52.183 56.100 -0.130 0.000 0.977 34 R CB 0.567 30.457 30.300 -0.684 0.000 1.168 34 R HN 0.774 8.827 8.270 -0.170 0.115 0.482 35 P HA -0.130 4.280 4.420 -0.017 0.000 0.269 35 P C -1.396 176.019 177.300 0.191 0.000 1.211 35 P CA -0.076 63.148 63.100 0.205 0.000 0.781 35 P CB 0.995 32.794 31.700 0.164 0.000 0.877 36 K N 1.448 121.817 120.400 -0.052 0.000 2.315 36 K HA -0.204 4.195 4.320 0.132 0.000 0.291 36 K C 0.670 177.267 176.600 -0.004 0.000 1.074 36 K CA 0.258 56.550 56.287 0.009 0.000 0.936 36 K CB -0.777 31.665 32.500 -0.095 0.000 1.049 36 K HN 0.106 8.174 8.250 -0.304 0.000 0.471 37 G N 5.479 114.263 108.800 -0.027 0.000 2.325 37 G HA2 -0.317 3.444 3.960 -0.331 0.000 0.248 37 G HA3 -0.317 3.567 3.960 -0.126 0.000 0.248 37 G C -0.498 174.335 174.900 -0.111 0.000 1.108 37 G CA -0.275 44.723 45.100 -0.169 0.000 0.881 37 G HN 0.140 8.446 8.290 0.026 0.000 0.494 38 W N 0.000 121.272 121.300 -0.047 0.000 0.000 38 W HA 0.000 4.633 4.660 -0.045 0.000 0.000 38 W CA 0.000 57.314 57.345 -0.052 0.000 0.000 38 W CB 0.000 29.418 29.460 -0.069 0.000 0.000 38 W HN 0.000 8.201 8.180 0.035 0.000 0.000