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 2kb9_1_A DATA FIRST_RESID 1 DATA SEQUENCE RcQYGWQGLY cDKcIPHPGc VHGIcNEPWQ cLcETNWGGQ LcDK 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 R HA 0.000 4.329 4.340 -0.019 0.000 0.208 1 R C 0.000 176.285 176.300 -0.025 0.000 0.893 1 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 1 R CB 0.000 30.282 30.300 -0.029 0.000 0.687 2 c N -1.924 116.683 118.600 0.011 0.000 3.279 2 c HA 0.266 4.905 4.570 0.115 0.000 0.386 2 c C -1.887 172.274 174.090 0.118 0.000 1.081 2 c CA -0.233 56.128 56.329 0.055 0.000 1.192 2 c CB 1.314 43.759 42.510 -0.107 0.000 1.552 2 c HN -0.090 8.154 8.230 0.024 0.000 0.559 3 Q N -0.280 119.645 119.800 0.210 0.000 2.135 3 Q HA -0.095 4.316 4.340 0.119 0.000 0.175 3 Q C -1.608 174.489 176.000 0.161 0.000 0.703 3 Q CA -0.014 55.880 55.803 0.150 0.000 0.834 3 Q CB 0.432 29.226 28.738 0.093 0.000 1.229 3 Q HN 0.197 8.651 8.270 0.307 0.000 0.388 4 Y N 4.034 124.415 120.300 0.135 0.000 2.404 4 Y HA -0.048 4.563 4.550 0.102 0.000 0.344 4 Y C 0.091 175.945 175.900 -0.076 0.000 0.995 4 Y CA -0.046 58.109 58.100 0.092 0.000 1.201 4 Y CB -0.184 38.344 38.460 0.114 0.000 1.151 4 Y HN -0.347 8.148 8.280 0.359 0.000 0.517 5 G N 6.037 114.856 108.800 0.032 0.000 2.160 5 G HA2 -0.264 3.018 3.960 -1.129 0.000 0.244 5 G HA3 -0.264 2.941 3.960 -1.258 0.000 0.244 5 G C -1.449 172.762 174.900 -1.147 0.000 1.022 5 G CA 0.074 44.641 45.100 -0.888 0.000 0.741 5 G HN 0.353 8.734 8.290 0.152 0.000 0.508 6 W N -1.279 119.903 121.300 -0.196 0.000 2.957 6 W HA 0.552 5.339 4.660 -0.187 -0.240 0.327 6 W C -1.893 174.575 176.519 -0.085 0.000 1.039 6 W CA -1.653 55.605 57.345 -0.146 0.000 1.257 6 W CB 1.827 31.227 29.460 -0.100 0.000 1.238 6 W HN -0.851 7.272 8.180 -0.051 0.026 0.406 7 Q N 1.988 121.874 119.800 0.144 0.000 2.852 7 Q HA 0.267 4.650 4.340 0.071 0.000 0.262 7 Q C -0.946 175.105 176.000 0.086 0.000 1.051 7 Q CA -1.332 54.518 55.803 0.079 0.000 0.894 7 Q CB 2.645 31.397 28.738 0.024 0.000 1.381 7 Q HN 0.166 8.506 8.270 0.117 0.000 0.501 8 G N -2.418 106.405 108.800 0.039 0.000 2.525 8 G HA2 -0.262 3.711 3.960 0.021 0.000 0.685 8 G HA3 -0.262 3.738 3.960 0.066 0.000 0.685 8 G C -0.694 174.214 174.900 0.013 0.000 1.290 8 G CA -0.729 44.394 45.100 0.038 0.000 0.915 8 G HN -0.203 8.097 8.290 0.017 0.000 0.548 9 L N -1.366 119.872 121.223 0.025 0.000 2.129 9 L HA -0.188 4.092 4.340 -0.100 0.000 0.212 9 L C -0.310 176.444 176.870 -0.194 0.000 1.087 9 L CA 2.266 57.083 54.840 -0.039 0.000 0.757 9 L CB 0.222 42.331 42.059 0.084 0.000 0.896 9 L HN 0.183 8.443 8.230 0.051 0.000 0.434 10 Y N -4.747 115.548 120.300 -0.008 0.000 3.312 10 Y HA -0.012 4.529 4.550 -0.016 0.000 0.180 10 Y C -1.299 174.588 175.900 -0.022 0.000 0.891 10 Y CA 0.677 58.765 58.100 -0.020 0.000 1.762 10 Y CB 2.094 40.534 38.460 -0.034 0.000 1.441 10 Y HN -0.521 7.846 8.280 0.182 0.022 0.362 11 c N 0.169 118.860 118.600 0.152 0.000 3.033 11 c HA 0.199 4.954 4.570 0.097 -0.128 0.385 11 c C -2.141 171.918 174.090 -0.052 0.000 0.945 11 c CA -0.624 55.724 56.329 0.032 0.000 1.252 11 c CB -0.122 42.347 42.510 -0.069 0.000 1.553 11 c HN -0.121 8.222 8.230 0.189 0.000 0.563 12 D N 2.937 123.370 120.400 0.054 0.000 3.629 12 D HA 0.081 4.676 4.640 -0.075 0.000 0.306 12 D C -1.658 174.749 176.300 0.177 0.000 1.431 12 D CA 0.790 54.813 54.000 0.040 0.000 0.748 12 D CB 1.024 41.828 40.800 0.008 0.000 1.315 12 D HN -0.028 8.422 8.370 0.133 0.000 0.667 13 K N -1.034 119.595 120.400 0.383 0.000 2.579 13 K HA 0.181 4.634 4.320 0.221 0.000 0.257 13 K C -1.821 174.868 176.600 0.148 0.000 0.950 13 K CA -0.052 56.391 56.287 0.260 0.000 0.862 13 K CB 2.982 35.547 32.500 0.109 0.000 1.317 13 K HN -0.488 8.124 8.250 0.604 0.000 0.436 14 c N 2.478 120.976 118.600 -0.171 0.000 2.435 14 c HA 0.560 4.603 4.570 -1.217 -0.204 0.326 14 c C 0.103 173.931 174.090 -0.436 0.000 1.328 14 c CA -2.451 53.429 56.329 -0.748 0.000 1.741 14 c CB -1.516 40.476 42.510 -0.863 0.000 1.998 14 c HN 0.527 8.739 8.230 -0.030 0.000 0.585 15 I N -3.005 117.460 120.570 -0.176 0.000 7.627 15 I HA -0.331 3.831 4.170 -0.014 0.000 0.126 15 I C -1.862 174.302 176.117 0.079 0.000 1.803 15 I CA 0.065 61.360 61.300 -0.008 0.000 2.130 15 I CB -1.774 36.295 38.000 0.115 0.000 3.611 15 I HN -0.222 7.810 8.210 -0.127 0.103 0.197 16 P HA -0.047 4.405 4.420 0.055 0.000 0.223 16 P C 0.566 177.942 177.300 0.127 0.000 1.151 16 P CA 1.437 64.579 63.100 0.070 0.000 0.787 16 P CB 0.527 32.249 31.700 0.037 0.000 0.788 17 H N -0.617 118.454 119.070 0.001 0.000 2.252 17 H HA -0.186 4.426 4.556 -0.051 -0.087 0.292 17 H C -0.710 174.615 175.328 -0.005 0.000 1.082 17 H CA 3.171 59.210 56.048 -0.014 0.000 1.229 17 H CB -1.281 28.483 29.762 0.003 0.000 1.353 17 H HN -0.077 8.299 8.280 0.222 0.038 0.488 18 P HA -0.144 4.288 4.420 0.020 0.000 0.259 18 P C -0.892 176.434 177.300 0.043 0.000 1.635 18 P CA 0.172 63.311 63.100 0.066 0.000 1.199 18 P CB -1.594 30.145 31.700 0.066 0.000 1.850 19 G N 0.769 109.573 108.800 0.008 0.000 2.551 19 G HA2 -0.221 3.730 3.960 -0.015 0.000 0.186 19 G HA3 -0.221 3.754 3.960 0.025 0.000 0.186 19 G C -1.653 173.244 174.900 -0.006 0.000 1.002 19 G CA -0.099 45.002 45.100 0.003 0.000 0.723 19 G HN -0.038 8.223 8.290 -0.013 0.021 0.481 20 c N -1.660 116.930 118.600 -0.017 0.000 3.335 20 c HA 0.739 5.371 4.570 -0.043 -0.088 0.356 20 c C -1.213 172.809 174.090 -0.114 0.000 1.570 20 c CA -0.252 56.047 56.329 -0.049 0.000 1.271 20 c CB 3.532 46.017 42.510 -0.042 0.000 1.873 20 c HN -0.232 7.885 8.230 -0.003 0.111 0.439 21 V N -0.228 119.576 119.914 -0.184 0.000 2.996 21 V HA 0.143 4.028 4.120 -0.392 0.000 0.235 21 V C -0.121 175.574 176.094 -0.666 0.000 1.205 21 V CA 1.014 63.064 62.300 -0.417 0.000 1.225 21 V CB 1.537 33.129 31.823 -0.384 0.000 0.995 21 V HN 0.092 8.195 8.190 -0.145 0.000 0.484 22 H N -3.166 115.838 119.070 -0.110 0.000 2.943 22 H HA 0.212 4.718 4.556 -0.083 0.000 0.323 22 H C -0.320 174.800 175.328 -0.347 0.000 1.296 22 H CA -0.766 55.162 56.048 -0.200 0.000 1.155 22 H CB 2.888 32.504 29.762 -0.243 0.000 1.882 22 H HN -0.612 7.527 8.280 -0.236 0.000 0.553 23 G N -0.557 108.133 108.800 -0.182 0.000 2.384 23 G HA2 -0.219 3.560 3.960 -0.301 0.000 0.200 23 G HA3 -0.219 3.663 3.960 -0.302 -0.104 0.200 23 G C -2.125 172.713 174.900 -0.102 0.000 1.205 23 G CA -0.350 44.605 45.100 -0.243 0.000 1.116 23 G HN -0.045 8.205 8.290 -0.067 0.000 0.547 24 I N -4.801 115.718 120.570 -0.085 0.000 3.493 24 I HA 0.472 4.634 4.170 -0.013 0.000 0.315 24 I C -2.477 173.630 176.117 -0.016 0.000 1.202 24 I CA -1.735 59.548 61.300 -0.030 0.000 0.943 24 I CB 2.988 40.978 38.000 -0.016 0.000 1.349 24 I HN 0.722 8.865 8.210 -0.113 0.000 0.480 25 c N -2.189 116.422 118.600 0.018 0.000 3.289 25 c HA 0.245 4.827 4.570 0.020 0.000 0.354 25 c C -1.593 172.554 174.090 0.095 0.000 1.201 25 c CA -0.713 55.635 56.329 0.032 0.000 1.199 25 c CB 2.138 44.648 42.510 -0.000 0.000 1.511 25 c HN 0.257 8.506 8.230 0.032 0.000 0.506 26 N N 0.568 119.333 118.700 0.109 0.000 2.382 26 N HA 0.118 4.970 4.740 0.188 0.000 0.200 26 N C -0.479 175.207 175.510 0.294 0.000 1.122 26 N CA 0.452 53.603 53.050 0.168 0.000 0.870 26 N CB 1.334 39.872 38.487 0.084 0.000 1.176 26 N HN 0.422 8.845 8.380 0.072 0.000 0.474 27 E N -0.474 119.831 120.200 0.175 0.000 2.232 27 E HA 0.400 4.943 4.350 0.321 0.000 0.264 27 E C -2.629 173.878 176.600 -0.155 0.000 0.973 27 E CA -3.433 53.052 56.400 0.141 0.000 0.849 27 E CB 2.025 31.766 29.700 0.068 0.000 1.198 27 E HN -0.201 8.215 8.360 0.094 0.000 0.407 28 P HA -0.202 3.298 4.420 -1.533 0.000 0.271 28 P C -0.555 176.415 177.300 -0.551 0.000 1.226 28 P CA -0.082 62.444 63.100 -0.957 0.000 0.765 28 P CB 0.277 31.434 31.700 -0.905 0.000 0.835 29 W N 0.024 121.158 121.300 -0.277 0.000 5.299 29 W HA -0.406 4.164 4.660 -0.149 0.000 0.428 29 W C -1.136 175.319 176.519 -0.106 0.000 1.705 29 W CA 0.096 57.346 57.345 -0.158 0.000 0.910 29 W CB -2.909 26.478 29.460 -0.122 0.000 2.924 29 W HN 0.477 8.074 8.180 -0.972 0.000 1.236 30 Q N -1.639 118.205 119.800 0.074 0.000 2.626 30 Q HA 0.365 4.743 4.340 0.063 0.000 0.300 30 Q C -2.095 173.920 176.000 0.024 0.000 0.988 30 Q CA -1.193 54.636 55.803 0.042 0.000 0.761 30 Q CB 4.715 33.460 28.738 0.012 0.000 1.494 30 Q HN -0.153 8.131 8.270 0.024 0.000 0.439 31 c N 0.257 118.865 118.600 0.013 0.000 2.432 31 c HA 0.299 4.860 4.570 -0.016 0.000 0.334 31 c C -0.759 173.321 174.090 -0.017 0.000 1.155 31 c CA -0.416 55.909 56.329 -0.006 0.000 1.335 31 c CB 0.189 42.698 42.510 -0.002 0.000 1.964 31 c HN 0.271 8.512 8.230 0.017 0.000 0.444 32 L N 6.386 127.586 121.223 -0.038 0.000 2.372 32 L HA 0.483 4.808 4.340 -0.026 0.000 0.274 32 L C -1.376 175.436 176.870 -0.097 0.000 0.988 32 L CA -0.728 54.086 54.840 -0.042 0.000 0.833 32 L CB 1.634 43.680 42.059 -0.022 0.000 1.236 32 L HN 0.271 8.473 8.230 -0.047 0.000 0.410 33 c N 1.996 120.535 118.600 -0.102 0.000 3.307 33 c HA 0.464 4.872 4.570 -0.271 0.000 0.350 33 c C -0.168 173.885 174.090 -0.062 0.000 1.549 33 c CA -2.816 53.391 56.329 -0.204 0.000 1.396 33 c CB 1.945 44.246 42.510 -0.349 0.000 1.970 33 c HN 0.442 8.641 8.230 -0.051 0.000 0.441 34 E N -0.485 119.714 120.200 -0.002 0.000 2.622 34 E HA 0.124 4.541 4.350 0.111 0.000 0.255 34 E C -0.206 176.545 176.600 0.251 0.000 1.313 34 E CA 0.066 56.582 56.400 0.194 0.000 1.011 34 E CB 0.961 30.865 29.700 0.340 0.000 1.173 34 E HN 0.163 8.393 8.360 -0.216 0.000 0.601 35 T N -0.095 114.576 114.554 0.194 0.000 2.942 35 T HA -0.099 4.329 4.350 0.132 0.000 0.265 35 T C 0.559 175.349 174.700 0.151 0.000 1.062 35 T CA 2.210 64.397 62.100 0.144 0.000 1.139 35 T CB 0.208 69.129 68.868 0.088 0.000 0.883 35 T HN 0.123 8.463 8.240 0.167 0.000 0.468 36 N N -0.720 118.072 118.700 0.153 0.000 2.205 36 N HA -0.168 4.569 4.740 -0.005 0.000 0.186 36 N C -0.279 175.213 175.510 -0.029 0.000 1.015 36 N CA 1.165 54.223 53.050 0.013 0.000 0.862 36 N CB 0.331 38.764 38.487 -0.089 0.000 0.986 36 N HN -0.262 8.234 8.380 0.193 0.000 0.429 37 W N -2.235 119.079 121.300 0.024 0.000 2.266 37 W HA -0.015 4.663 4.660 0.030 0.000 0.317 37 W C 0.269 176.803 176.519 0.025 0.000 1.310 37 W CA 0.035 57.398 57.345 0.030 0.000 1.207 37 W CB 0.290 29.775 29.460 0.041 0.000 1.199 37 W HN -0.616 7.877 8.180 0.561 0.024 0.544 38 G N 1.086 110.008 108.800 0.204 0.000 2.388 38 G HA2 0.282 4.314 3.960 0.121 0.000 0.330 38 G HA3 0.282 4.291 3.960 0.082 0.000 0.330 38 G C -1.494 173.484 174.900 0.130 0.000 1.142 38 G CA -0.572 44.606 45.100 0.130 0.000 0.908 38 G HN 0.256 8.649 8.290 0.172 0.000 0.473 39 G N 0.540 109.398 108.800 0.095 0.000 2.699 39 G HA2 -0.312 3.681 3.960 0.055 0.000 0.686 39 G HA3 -0.312 3.694 3.960 0.075 0.000 0.686 39 G C 0.050 174.994 174.900 0.072 0.000 1.301 39 G CA -0.663 44.482 45.100 0.075 0.000 0.816 39 G HN -0.435 7.905 8.290 0.084 0.000 0.595 40 Q N -0.713 119.115 119.800 0.047 0.000 2.079 40 Q HA -0.249 4.111 4.340 0.034 0.000 0.200 40 Q C 1.077 177.094 176.000 0.027 0.000 0.974 40 Q CA 2.228 58.050 55.803 0.033 0.000 0.840 40 Q CB 0.281 29.032 28.738 0.021 0.000 0.898 40 Q HN 0.303 8.596 8.270 0.039 0.000 0.430 41 L N -4.729 116.512 121.223 0.030 0.000 2.191 41 L HA -0.103 4.420 4.340 -0.004 -0.185 0.212 41 L C -0.310 176.578 176.870 0.030 0.000 1.103 41 L CA 0.250 55.099 54.840 0.016 0.000 0.769 41 L CB 0.082 42.149 42.059 0.013 0.000 0.908 41 L HN -0.421 7.830 8.230 0.034 0.000 0.438 42 c N -5.755 112.903 118.600 0.098 0.000 3.348 42 c HA -0.319 4.438 4.570 0.313 0.000 0.289 42 c C -1.021 173.294 174.090 0.375 0.000 1.167 42 c CA -0.772 55.677 56.329 0.199 0.000 2.406 42 c CB -3.135 39.355 42.510 -0.033 0.000 1.487 42 c HN 0.133 8.278 8.230 0.100 0.146 0.520 43 D N 0.941 121.605 120.400 0.441 0.000 2.525 43 D HA 0.208 5.228 4.640 0.632 0.000 0.249 43 D C -1.219 175.320 176.300 0.399 0.000 1.072 43 D CA -1.331 52.952 54.000 0.472 0.000 1.067 43 D CB 2.548 43.474 40.800 0.211 0.000 1.282 43 D HN -0.754 7.808 8.370 0.321 0.000 0.587 44 K N 0.000 120.543 120.400 0.238 0.000 0.000 44 K HA 0.000 4.173 4.320 -0.244 0.000 0.000 44 K CA 0.000 56.272 56.287 -0.024 0.000 0.000 44 K CB 0.000 32.492 32.500 -0.013 0.000 0.000 44 K HN 0.000 8.431 8.250 0.301 0.000 0.000