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 1cbn_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTccPSIVAR SNFNVcRLPG TPEALcATYT GcIIIPGATc PGDYAN 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 T HA 0.000 4.335 4.350 -0.025 0.000 0.228 1 T C 0.000 174.660 174.700 -0.067 0.000 1.109 1 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 1 T CB 0.000 68.847 68.868 -0.034 0.000 0.612 2 T N 3.205 117.696 114.554 -0.106 0.000 2.888 2 T HA 0.831 5.268 4.350 -0.186 -0.199 0.284 2 T C -0.442 174.136 174.700 -0.204 0.000 1.017 2 T CA -0.512 61.461 62.100 -0.211 0.000 1.022 2 T CB 2.152 70.771 68.868 -0.415 0.000 1.013 2 T HN 0.006 8.191 8.240 -0.091 0.000 0.465 3 c N 4.406 122.885 118.600 -0.202 0.000 2.547 3 c HA 0.424 4.948 4.570 -0.077 0.000 0.313 3 c C -1.408 172.668 174.090 -0.023 0.000 1.191 3 c CA -0.697 55.577 56.329 -0.091 0.000 1.474 3 c CB 2.261 44.744 42.510 -0.045 0.000 2.081 3 c HN 0.629 8.726 8.230 -0.223 0.000 0.476 4 c N 2.638 121.259 118.600 0.036 0.000 2.561 4 c HA 0.475 5.121 4.570 0.127 0.000 0.319 4 c C -1.507 172.635 174.090 0.086 0.000 1.198 4 c CA -1.709 54.665 56.329 0.074 0.000 1.665 4 c CB 2.586 45.074 42.510 -0.037 0.000 2.258 4 c HN 0.647 8.791 8.230 0.006 0.089 0.493 5 P HA 0.032 4.349 4.420 -0.416 -0.147 0.231 5 P C -1.000 176.209 177.300 -0.152 0.000 1.168 5 P CA 0.734 63.685 63.100 -0.248 0.000 0.779 5 P CB 0.562 32.064 31.700 -0.329 0.000 0.844 6 S N -5.199 110.457 115.700 -0.072 0.000 2.615 6 S HA 0.151 4.586 4.470 -0.059 0.000 0.269 6 S C -0.422 174.164 174.600 -0.025 0.000 1.161 6 S CA -1.633 56.535 58.200 -0.053 0.000 0.817 6 S CB 2.902 66.070 63.200 -0.053 0.000 1.131 6 S HN -0.928 7.314 8.310 -0.043 0.042 0.467 7 I N 1.384 121.943 120.570 -0.019 0.000 2.179 7 I HA -0.312 3.856 4.170 -0.003 0.000 0.242 7 I C 1.901 178.021 176.117 0.006 0.000 1.088 7 I CA 3.229 64.526 61.300 -0.005 0.000 1.357 7 I CB -0.859 37.138 38.000 -0.005 0.000 1.051 7 I HN 0.594 8.789 8.210 -0.024 0.000 0.409 8 V N 0.924 120.838 119.914 -0.000 0.000 2.332 8 V HA -0.433 3.693 4.120 0.011 0.000 0.248 8 V C 1.108 177.213 176.094 0.018 0.000 1.055 8 V CA 3.193 65.497 62.300 0.006 0.000 1.038 8 V CB -0.809 31.013 31.823 -0.002 0.000 0.651 8 V HN -0.119 8.066 8.190 -0.008 0.000 0.450 9 A N -0.680 122.148 122.820 0.014 0.000 1.902 9 A HA -0.359 3.980 4.320 0.031 0.000 0.217 9 A C 1.737 179.376 177.584 0.091 0.000 1.181 9 A CA 3.272 55.332 52.037 0.039 0.000 0.623 9 A CB -0.647 18.369 19.000 0.028 0.000 0.818 9 A HN -0.473 7.677 8.150 -0.000 0.000 0.443 10 R N -0.951 119.585 120.500 0.060 0.000 2.073 10 R HA -0.268 4.119 4.340 0.078 0.000 0.234 10 R C 2.222 178.602 176.300 0.134 0.000 1.134 10 R CA 2.187 58.333 56.100 0.078 0.000 0.952 10 R CB -0.565 29.748 30.300 0.021 0.000 0.850 10 R HN -0.392 7.816 8.270 0.032 0.081 0.433 11 S N 0.430 116.182 115.700 0.086 0.000 2.370 11 S HA -0.404 4.117 4.470 0.084 0.000 0.226 11 S C 2.249 176.910 174.600 0.103 0.000 1.033 11 S CA 3.600 61.849 58.200 0.082 0.000 1.011 11 S CB -0.440 62.790 63.200 0.050 0.000 0.852 11 S HN 0.092 8.438 8.310 0.061 0.000 0.457 12 N N 1.561 120.322 118.700 0.102 0.000 2.188 12 N HA -0.225 4.567 4.740 0.085 0.000 0.184 12 N C 1.729 177.333 175.510 0.157 0.000 1.018 12 N CA 2.590 55.701 53.050 0.102 0.000 0.858 12 N CB -0.486 38.027 38.487 0.043 0.000 0.989 12 N HN -0.107 8.325 8.380 0.088 0.000 0.426 13 F N 2.762 122.743 119.950 0.052 0.000 2.134 13 F HA -0.383 4.198 4.527 0.091 0.000 0.299 13 F C 1.061 176.896 175.800 0.059 0.000 1.097 13 F CA 3.862 61.903 58.000 0.067 0.000 1.264 13 F CB 0.271 39.302 39.000 0.052 0.000 1.001 13 F HN 0.108 8.512 8.300 0.315 0.085 0.479 14 N N -1.394 117.465 118.700 0.265 0.000 2.244 14 N HA -0.279 4.569 4.740 0.181 0.000 0.183 14 N C 2.332 177.872 175.510 0.050 0.000 1.016 14 N CA 3.130 56.274 53.050 0.157 0.000 0.866 14 N CB -0.488 38.087 38.487 0.147 0.000 0.980 14 N HN -0.152 8.408 8.380 0.300 0.000 0.430 15 V N 0.359 120.303 119.914 0.050 0.000 2.358 15 V HA -0.328 3.804 4.120 0.020 0.000 0.246 15 V C 2.170 178.256 176.094 -0.013 0.000 1.047 15 V CA 4.117 66.432 62.300 0.025 0.000 1.035 15 V CB -0.185 31.665 31.823 0.045 0.000 0.658 15 V HN -0.498 7.738 8.190 0.077 0.000 0.452 16 c N 1.660 120.241 118.600 -0.031 0.000 2.403 16 c HA -0.422 4.108 4.570 -0.066 0.000 0.277 16 c C 1.463 175.453 174.090 -0.167 0.000 1.248 16 c CA 2.963 59.234 56.329 -0.097 0.000 1.762 16 c CB -2.175 40.271 42.510 -0.107 0.000 2.014 16 c HN 0.065 8.295 8.230 0.002 0.000 0.486 17 R N -1.898 118.479 120.500 -0.204 0.000 2.189 17 R HA -0.100 4.121 4.340 -0.198 0.000 0.218 17 R C 3.000 179.253 176.300 -0.079 0.000 1.074 17 R CA 1.440 57.438 56.100 -0.169 0.000 0.991 17 R CB -0.936 29.272 30.300 -0.153 0.000 0.883 17 R HN -0.183 7.946 8.270 -0.208 0.016 0.457 18 L N 0.717 121.910 121.223 -0.051 0.000 2.013 18 L HA -0.252 4.078 4.340 -0.017 0.000 0.212 18 L C -0.325 176.526 176.870 -0.032 0.000 1.073 18 L CA 3.509 58.333 54.840 -0.027 0.000 0.753 18 L CB -2.276 39.775 42.059 -0.015 0.000 0.890 18 L HN -0.523 7.528 8.230 -0.051 0.148 0.432 19 P HA -0.014 4.387 4.420 -0.032 0.000 0.241 19 P C -0.333 176.941 177.300 -0.043 0.000 1.191 19 P CA 0.123 63.198 63.100 -0.042 0.000 0.771 19 P CB 0.419 32.089 31.700 -0.050 0.000 0.929 20 G N -1.033 107.737 108.800 -0.051 0.000 2.163 20 G HA2 -0.313 3.623 3.960 -0.040 0.000 0.213 20 G HA3 -0.313 3.625 3.960 -0.036 0.000 0.213 20 G C -0.348 174.516 174.900 -0.060 0.000 0.991 20 G CA -0.345 44.727 45.100 -0.046 0.000 0.653 20 G HN -0.135 7.925 8.290 -0.058 0.195 0.518 21 T N 4.634 119.137 114.554 -0.086 0.000 2.933 21 T HA -0.119 4.180 4.350 -0.085 0.000 0.306 21 T C -1.272 173.372 174.700 -0.094 0.000 1.045 21 T CA 0.830 62.870 62.100 -0.100 0.000 1.143 21 T CB -0.359 68.424 68.868 -0.142 0.000 1.003 21 T HN -0.442 7.743 8.240 -0.092 0.000 0.540 22 P HA -0.024 4.382 4.420 -0.023 0.000 0.265 22 P C 0.515 177.790 177.300 -0.042 0.000 1.187 22 P CA 0.400 63.479 63.100 -0.036 0.000 0.766 22 P CB 0.579 32.267 31.700 -0.019 0.000 0.820 23 E N 3.146 123.357 120.200 0.019 0.000 2.130 23 E HA -0.473 3.910 4.350 0.057 0.000 0.196 23 E C 1.510 178.196 176.600 0.143 0.000 0.998 23 E CA 4.159 60.633 56.400 0.123 0.000 0.806 23 E CB -0.301 29.546 29.700 0.245 0.000 0.738 23 E HN 0.607 8.987 8.360 0.033 0.000 0.459 24 A N -0.952 121.919 122.820 0.086 0.000 1.933 24 A HA -0.206 4.177 4.320 0.106 0.000 0.218 24 A C 2.080 179.709 177.584 0.075 0.000 1.175 24 A CA 2.893 54.980 52.037 0.082 0.000 0.628 24 A CB -0.743 18.285 19.000 0.047 0.000 0.814 24 A HN -0.573 7.604 8.150 0.064 0.011 0.444 25 L N -2.353 118.889 121.223 0.031 0.000 2.109 25 L HA -0.249 4.114 4.340 0.038 0.000 0.207 25 L C 2.383 179.279 176.870 0.044 0.000 1.086 25 L CA 2.647 57.498 54.840 0.019 0.000 0.760 25 L CB -0.157 41.882 42.059 -0.034 0.000 0.910 25 L HN -0.593 7.644 8.230 0.012 0.000 0.437 26 c N -1.820 116.758 118.600 -0.036 0.000 2.435 26 c HA -0.232 4.340 4.570 0.003 0.000 0.279 26 c C 2.428 176.638 174.090 0.199 0.000 1.321 26 c CA 2.915 59.188 56.329 -0.094 0.000 1.752 26 c CB -2.519 39.551 42.510 -0.733 0.000 1.959 26 c HN -0.196 7.989 8.230 -0.075 0.000 0.500 27 A N 1.109 124.126 122.820 0.328 0.000 1.845 27 A HA -0.244 4.354 4.320 0.464 0.000 0.215 27 A C 1.587 179.301 177.584 0.216 0.000 1.195 27 A CA 3.400 55.644 52.037 0.345 0.000 0.616 27 A CB -0.515 18.633 19.000 0.247 0.000 0.832 27 A HN 0.339 8.512 8.150 0.256 0.130 0.443 28 T N -1.431 113.223 114.554 0.166 0.000 2.881 28 T HA -0.316 4.104 4.350 0.117 0.000 0.270 28 T C 1.402 176.208 174.700 0.177 0.000 1.068 28 T CA 3.077 65.261 62.100 0.140 0.000 1.131 28 T CB -0.198 68.735 68.868 0.107 0.000 0.871 28 T HN -0.556 7.776 8.240 0.154 0.000 0.479 29 Y N 2.068 122.401 120.300 0.055 0.000 2.293 29 Y HA -0.172 4.397 4.550 0.031 0.000 0.291 29 Y C 0.828 176.767 175.900 0.065 0.000 1.137 29 Y CA 2.031 60.156 58.100 0.041 0.000 1.202 29 Y CB 0.740 39.204 38.460 0.006 0.000 0.990 29 Y HN -0.252 8.184 8.280 0.296 0.022 0.537 30 T N -6.212 108.359 114.554 0.028 0.000 2.990 30 T HA 0.085 4.331 4.350 -0.174 0.000 0.250 30 T C 1.504 176.227 174.700 0.038 0.000 1.041 30 T CA 0.224 62.313 62.100 -0.017 0.000 1.010 30 T CB 2.570 71.537 68.868 0.165 0.000 1.003 30 T HN -0.475 7.871 8.240 0.177 0.000 0.499 31 G N 1.756 110.611 108.800 0.092 0.000 2.195 31 G HA2 -0.357 3.676 3.960 0.122 0.000 0.246 31 G HA3 -0.357 3.659 3.960 0.094 0.000 0.246 31 G C 0.345 175.361 174.900 0.192 0.000 0.984 31 G CA 0.117 45.291 45.100 0.123 0.000 0.633 31 G HN -0.142 8.220 8.290 0.119 0.000 0.525 32 c N 0.233 118.935 118.600 0.170 0.000 2.705 32 c HA 0.064 4.811 4.570 0.139 -0.093 0.365 32 c C -0.226 173.886 174.090 0.038 0.000 1.353 32 c CA 1.721 58.106 56.329 0.093 0.000 2.339 32 c CB 0.502 42.960 42.510 -0.086 0.000 2.576 32 c HN -0.627 7.657 8.230 0.196 0.064 0.716 33 I N -5.286 115.218 120.570 -0.109 0.000 2.969 33 I HA 0.588 4.703 4.170 -0.091 0.000 0.307 33 I C -2.045 173.985 176.117 -0.145 0.000 1.149 33 I CA -2.112 59.088 61.300 -0.167 0.000 1.008 33 I CB 3.489 41.244 38.000 -0.409 0.000 1.232 33 I HN 0.658 8.779 8.210 -0.148 0.000 0.435 34 I N 2.302 122.817 120.570 -0.092 0.000 2.404 34 I HA 0.796 5.109 4.170 -0.072 -0.186 0.293 34 I C -0.095 175.975 176.117 -0.079 0.000 0.992 34 I CA -2.780 58.483 61.300 -0.061 0.000 1.149 34 I CB 0.883 38.883 38.000 -0.000 0.000 1.315 34 I HN 0.120 8.279 8.210 -0.085 0.000 0.446 35 I N 2.818 123.343 120.570 -0.075 0.000 2.892 35 I HA 0.653 4.784 4.170 -0.066 0.000 0.306 35 I C -1.660 174.433 176.117 -0.040 0.000 1.078 35 I CA -3.915 57.346 61.300 -0.066 0.000 1.032 35 I CB 2.255 40.208 38.000 -0.079 0.000 1.229 35 I HN 0.528 8.696 8.210 -0.069 0.000 0.435 36 P HA 0.006 4.416 4.420 -0.016 0.000 0.224 36 P C 0.267 177.556 177.300 -0.018 0.000 1.157 36 P CA 0.574 63.662 63.100 -0.020 0.000 0.799 36 P CB 0.234 31.924 31.700 -0.017 0.000 0.809 37 G N -1.474 107.312 108.800 -0.022 0.000 2.508 37 G HA2 0.056 4.008 3.960 -0.014 0.000 0.278 37 G HA3 0.056 4.005 3.960 -0.019 0.000 0.278 37 G C -1.090 173.798 174.900 -0.020 0.000 1.389 37 G CA -1.069 44.020 45.100 -0.019 0.000 1.050 37 G HN -0.605 7.645 8.290 -0.028 0.023 0.522 38 A N -3.760 119.051 122.820 -0.017 0.000 2.469 38 A HA 0.334 4.643 4.320 -0.018 0.000 0.245 38 A C -0.190 177.384 177.584 -0.015 0.000 1.221 38 A CA 0.200 52.227 52.037 -0.016 0.000 0.946 38 A CB 1.101 20.095 19.000 -0.010 0.000 1.049 38 A HN 0.200 8.342 8.150 -0.014 0.000 0.529 39 T N 0.594 115.139 114.554 -0.015 0.000 2.821 39 T HA 0.133 4.479 4.350 -0.008 0.000 0.307 39 T C -0.436 174.258 174.700 -0.009 0.000 1.034 39 T CA -0.908 61.186 62.100 -0.010 0.000 0.953 39 T CB 0.432 69.296 68.868 -0.006 0.000 0.968 39 T HN -0.695 7.535 8.240 -0.016 0.000 0.462 40 c N 7.544 126.141 118.600 -0.005 0.000 2.601 40 c HA 0.129 4.696 4.570 -0.005 0.000 0.409 40 c C -0.974 173.135 174.090 0.032 0.000 1.293 40 c CA -1.897 54.437 56.329 0.008 0.000 2.101 40 c CB -1.450 41.069 42.510 0.016 0.000 2.639 40 c HN 0.391 8.618 8.230 -0.006 0.000 0.592 41 P HA 0.111 4.558 4.420 0.045 0.000 0.276 41 P C 0.318 177.666 177.300 0.080 0.000 1.261 41 P CA -0.645 62.499 63.100 0.072 0.000 0.800 41 P CB 1.090 32.847 31.700 0.095 0.000 1.066 42 G N -1.034 107.794 108.800 0.048 0.000 2.470 42 G HA2 -0.268 3.701 3.960 0.015 0.000 0.220 42 G HA3 -0.268 3.699 3.960 0.010 0.000 0.220 42 G C 0.354 175.251 174.900 -0.005 0.000 1.121 42 G CA 1.524 46.636 45.100 0.019 0.000 0.766 42 G HN 0.337 8.652 8.290 0.042 0.000 0.553 43 D N -3.215 117.189 120.400 0.007 0.000 2.339 43 D HA -0.104 4.450 4.640 -0.143 0.000 0.217 43 D C -1.086 175.005 176.300 -0.349 0.000 1.050 43 D CA -0.177 53.747 54.000 -0.126 0.000 0.856 43 D CB -0.981 39.791 40.800 -0.047 0.000 0.922 43 D HN 0.113 8.474 8.370 0.066 0.047 0.518 44 Y N -1.406 118.877 120.300 -0.028 0.000 2.473 44 Y HA 0.172 4.797 4.550 -0.039 -0.099 0.345 44 Y C -1.140 174.734 175.900 -0.043 0.000 0.932 44 Y CA -0.963 57.114 58.100 -0.039 0.000 1.124 44 Y CB -0.266 38.167 38.460 -0.045 0.000 1.162 44 Y HN -0.524 7.651 8.280 0.126 0.181 0.629 45 A N -0.287 122.546 122.820 0.021 0.000 2.218 45 A HA 0.007 4.341 4.320 0.024 0.000 0.209 45 A C -0.254 177.330 177.584 -0.000 0.000 1.168 45 A CA 0.397 52.440 52.037 0.009 0.000 0.804 45 A CB 0.850 19.841 19.000 -0.014 0.000 0.834 45 A HN 0.199 8.328 8.150 -0.036 0.000 0.482 46 N N 0.000 118.697 118.700 -0.005 0.000 1.763 46 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 46 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 46 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 46 N HN 0.000 8.328 8.380 -0.003 0.050 0.667