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 2d56_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVDFSScARM DVPGLSKVAQ GLcISScKFQ NcGTGHcEKR GGRPTcVcDR DATA SEQUENCE cGR 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 4.331 4.320 0.019 0.000 0.244 1 A C 0.000 177.594 177.584 0.016 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 2 V N -0.137 119.772 119.914 -0.008 0.000 2.439 2 V HA 0.204 4.398 4.120 0.123 0.000 0.277 2 V C -1.464 174.676 176.094 0.076 0.000 1.008 2 V CA 0.017 62.355 62.300 0.063 0.000 0.846 2 V CB 0.879 32.729 31.823 0.046 0.000 1.031 2 V HN -0.539 7.606 8.190 -0.076 0.000 0.441 3 D N 6.056 126.498 120.400 0.071 0.000 2.494 3 D HA 0.147 4.824 4.640 0.060 0.000 0.217 3 D C -1.033 175.148 176.300 -0.198 0.000 1.153 3 D CA 0.561 54.547 54.000 -0.024 0.000 0.954 3 D CB -0.222 40.521 40.800 -0.095 0.000 1.034 3 D HN 0.250 8.662 8.370 0.069 0.000 0.518 4 F N 1.521 121.487 119.950 0.026 0.000 2.229 4 F HA 0.150 4.690 4.527 0.021 0.000 0.319 4 F C 0.208 176.023 175.800 0.025 0.000 0.865 4 F CA 0.475 58.487 58.000 0.019 0.000 1.087 4 F CB 2.264 41.266 39.000 0.004 0.000 1.159 4 F HN -0.378 8.026 8.300 0.173 0.000 0.669 5 S N 1.002 116.833 115.700 0.218 0.000 2.607 5 S HA 0.339 4.887 4.470 0.130 0.000 0.303 5 S C -1.532 173.146 174.600 0.131 0.000 1.086 5 S CA -0.278 58.005 58.200 0.138 0.000 0.995 5 S CB 1.327 64.586 63.200 0.098 0.000 1.084 5 S HN 0.167 8.608 8.310 0.218 0.000 0.507 6 S N 0.434 116.202 115.700 0.113 0.000 2.612 6 S HA 0.090 4.668 4.470 0.181 0.000 0.167 6 S C -0.573 174.077 174.600 0.084 0.000 0.961 6 S CA -0.063 58.217 58.200 0.134 0.000 1.085 6 S CB -0.069 63.213 63.200 0.136 0.000 1.477 6 S HN -0.106 8.259 8.310 0.091 0.000 0.413 7 c N 0.805 119.449 118.600 0.074 0.000 4.354 7 c HA -0.253 4.344 4.570 0.045 0.000 0.307 7 c C 0.625 174.739 174.090 0.040 0.000 1.318 7 c CA 0.400 56.759 56.329 0.050 0.000 2.060 7 c CB -2.467 40.069 42.510 0.042 0.000 1.283 7 c HN 0.637 8.915 8.230 0.081 0.000 0.723 8 A N -1.382 121.462 122.820 0.041 0.000 2.640 8 A HA 0.034 4.373 4.320 0.032 0.000 0.282 8 A C 0.248 177.848 177.584 0.027 0.000 1.357 8 A CA 0.927 52.986 52.037 0.035 0.000 0.946 8 A CB -0.071 18.954 19.000 0.042 0.000 1.065 8 A HN 0.099 8.277 8.150 0.046 0.000 0.541 9 R N -1.373 119.141 120.500 0.024 0.000 2.156 9 R HA -0.024 4.326 4.340 0.017 0.000 0.207 9 R C 0.138 176.447 176.300 0.015 0.000 1.040 9 R CA -0.057 56.054 56.100 0.018 0.000 1.013 9 R CB 0.264 30.574 30.300 0.017 0.000 0.931 9 R HN -0.195 7.991 8.270 0.026 0.099 0.465 10 M N -2.654 116.956 119.600 0.016 0.000 2.653 10 M HA -0.328 4.159 4.480 0.013 0.000 0.203 10 M C -1.177 175.129 176.300 0.010 0.000 0.502 10 M CA 0.286 55.593 55.300 0.013 0.000 0.601 10 M CB -0.498 32.109 32.600 0.012 0.000 2.228 10 M HN 0.099 8.400 8.290 0.018 0.000 0.711 11 D N -3.828 116.578 120.400 0.011 0.000 2.277 11 D HA 0.001 4.646 4.640 0.008 0.000 0.209 11 D C -0.234 176.071 176.300 0.008 0.000 0.970 11 D CA 0.584 54.590 54.000 0.009 0.000 0.874 11 D CB 0.207 41.012 40.800 0.009 0.000 0.982 11 D HN -0.021 8.332 8.370 0.013 0.024 0.504 12 V N -2.425 117.494 119.914 0.009 0.000 3.096 12 V HA 0.123 4.247 4.120 0.007 0.000 0.306 12 V C -0.833 175.265 176.094 0.007 0.000 1.088 12 V CA -1.747 60.558 62.300 0.008 0.000 1.129 12 V CB -0.032 31.797 31.823 0.009 0.000 1.014 12 V HN -0.780 7.417 8.190 0.011 0.000 0.486 13 P HA -0.210 4.212 4.420 0.004 0.000 0.217 13 P C -0.193 177.110 177.300 0.004 0.000 1.151 13 P CA 1.076 64.179 63.100 0.004 0.000 0.849 13 P CB 0.190 31.892 31.700 0.003 0.000 0.787 14 G N -5.609 103.194 108.800 0.005 0.000 2.738 14 G HA2 -0.198 3.765 3.960 0.006 0.000 0.195 14 G HA3 -0.198 3.764 3.960 0.004 0.000 0.195 14 G C 0.749 175.651 174.900 0.003 0.000 1.001 14 G CA -0.288 44.815 45.100 0.004 0.000 0.759 14 G HN -0.145 8.128 8.290 0.005 0.021 0.494 15 L N -1.274 119.951 121.223 0.003 0.000 2.376 15 L HA 0.219 4.558 4.340 -0.000 0.000 0.219 15 L C 0.940 177.811 176.870 0.002 0.000 1.133 15 L CA 1.921 56.762 54.840 0.001 0.000 0.816 15 L CB -0.487 41.572 42.059 0.000 0.000 0.933 15 L HN -0.266 7.966 8.230 0.003 0.000 0.449 16 S N -1.161 114.542 115.700 0.004 0.000 2.420 16 S HA -0.377 4.096 4.470 0.006 0.000 0.237 16 S C 1.559 176.162 174.600 0.005 0.000 1.023 16 S CA 3.055 61.259 58.200 0.007 0.000 0.991 16 S CB -0.670 62.537 63.200 0.011 0.000 0.792 16 S HN 0.281 8.554 8.310 0.005 0.041 0.488 17 K N 0.575 120.977 120.400 0.004 0.000 2.057 17 K HA -0.188 4.375 4.320 0.003 -0.242 0.206 17 K C 2.068 178.665 176.600 -0.004 0.000 1.050 17 K CA 2.852 59.140 56.287 0.001 0.000 0.935 17 K CB 0.054 32.556 32.500 0.002 0.000 0.715 17 K HN -0.770 7.443 8.250 0.004 0.040 0.439 18 V N -0.452 119.459 119.914 -0.005 0.000 2.591 18 V HA -0.276 3.838 4.120 -0.010 0.000 0.249 18 V C 1.698 177.786 176.094 -0.010 0.000 1.053 18 V CA 3.008 65.303 62.300 -0.008 0.000 1.068 18 V CB -0.331 31.488 31.823 -0.008 0.000 0.689 18 V HN -0.557 7.548 8.190 -0.003 0.084 0.462 19 A N -1.339 121.477 122.820 -0.007 0.000 2.015 19 A HA -0.231 4.083 4.320 -0.009 0.000 0.219 19 A C 1.762 179.340 177.584 -0.010 0.000 1.163 19 A CA 3.252 55.285 52.037 -0.007 0.000 0.646 19 A CB -0.523 18.476 19.000 -0.002 0.000 0.806 19 A HN 0.478 8.625 8.150 -0.004 0.000 0.448 20 Q N -3.123 116.670 119.800 -0.011 0.000 2.339 20 Q HA -0.047 4.281 4.340 -0.020 0.000 0.205 20 Q C 2.154 178.135 176.000 -0.032 0.000 0.925 20 Q CA 1.755 57.546 55.803 -0.020 0.000 0.898 20 Q CB -0.079 28.649 28.738 -0.015 0.000 1.013 20 Q HN -0.345 7.892 8.270 -0.008 0.029 0.504 21 G N 0.575 109.361 108.800 -0.024 0.000 2.422 21 G HA2 -0.216 3.726 3.960 -0.030 0.000 0.218 21 G HA3 -0.216 3.732 3.960 -0.020 0.000 0.218 21 G C 0.894 175.778 174.900 -0.026 0.000 1.140 21 G CA 2.128 47.213 45.100 -0.025 0.000 0.775 21 G HN -0.139 8.035 8.290 -0.017 0.106 0.545 22 L N -2.810 118.399 121.223 -0.024 0.000 2.168 22 L HA 0.217 4.539 4.340 -0.029 0.000 0.203 22 L C 1.413 178.268 176.870 -0.026 0.000 1.078 22 L CA 2.695 57.519 54.840 -0.027 0.000 0.780 22 L CB -0.845 41.198 42.059 -0.027 0.000 0.939 22 L HN -0.552 7.647 8.230 -0.022 0.018 0.451 23 c N -0.407 118.179 118.600 -0.023 0.000 2.422 23 c HA -0.183 4.378 4.570 -0.015 0.000 0.279 23 c C 2.591 176.665 174.090 -0.026 0.000 1.305 23 c CA 4.206 60.523 56.329 -0.020 0.000 1.757 23 c CB -2.131 40.370 42.510 -0.015 0.000 1.962 23 c HN -0.421 7.796 8.230 -0.022 0.000 0.499 24 I N -0.039 120.506 120.570 -0.042 0.000 2.277 24 I HA -0.321 3.903 4.170 -0.069 -0.095 0.243 24 I C 1.309 177.413 176.117 -0.021 0.000 1.094 24 I CA 2.656 63.921 61.300 -0.058 0.000 1.393 24 I CB -0.543 37.400 38.000 -0.095 0.000 1.078 24 I HN 0.244 8.310 8.210 -0.042 0.119 0.417 25 S N -0.116 115.577 115.700 -0.012 0.000 2.356 25 S HA -0.308 4.180 4.470 0.031 0.000 0.223 25 S C 2.318 176.941 174.600 0.039 0.000 1.032 25 S CA 3.953 62.162 58.200 0.016 0.000 1.005 25 S CB -0.085 63.115 63.200 0.000 0.000 0.867 25 S HN -0.531 7.766 8.310 -0.022 0.000 0.449 26 S N 2.108 117.808 115.700 0.001 0.000 2.356 26 S HA -0.181 4.259 4.470 -0.050 0.000 0.223 26 S C 2.581 177.216 174.600 0.058 0.000 1.032 26 S CA 3.224 61.420 58.200 -0.006 0.000 1.005 26 S CB -0.198 62.982 63.200 -0.033 0.000 0.867 26 S HN 0.201 8.394 8.310 -0.015 0.108 0.449 27 c N 0.820 119.444 118.600 0.041 0.000 2.456 27 c HA -0.028 4.578 4.570 0.059 0.000 0.279 27 c C 0.991 175.121 174.090 0.066 0.000 1.427 27 c CA 2.319 58.677 56.329 0.050 0.000 1.778 27 c CB -1.430 41.094 42.510 0.024 0.000 1.842 27 c HN -0.365 7.875 8.230 0.017 0.000 0.531 28 K N -0.130 120.314 120.400 0.074 0.000 2.305 28 K HA -0.130 4.327 4.320 0.040 -0.113 0.199 28 K C 2.520 179.188 176.600 0.112 0.000 1.047 28 K CA 1.892 58.220 56.287 0.068 0.000 0.976 28 K CB -0.661 31.866 32.500 0.046 0.000 0.765 28 K HN -0.400 7.724 8.250 0.068 0.167 0.474 29 F N 2.064 122.006 119.950 -0.013 0.000 2.192 29 F HA -0.339 4.182 4.527 -0.010 0.000 0.301 29 F C 0.863 176.658 175.800 -0.007 0.000 1.079 29 F CA 3.201 61.196 58.000 -0.010 0.000 1.303 29 F CB -0.022 38.972 39.000 -0.009 0.000 1.024 29 F HN -0.345 7.984 8.300 0.280 0.140 0.494 30 Q N -2.814 117.029 119.800 0.071 0.000 2.378 30 Q HA -0.208 4.102 4.340 -0.050 0.000 0.205 30 Q C 0.301 176.274 176.000 -0.045 0.000 0.954 30 Q CA 0.440 56.239 55.803 -0.006 0.000 0.901 30 Q CB 0.559 29.320 28.738 0.038 0.000 0.981 30 Q HN -0.281 8.043 8.270 0.137 0.028 0.483 31 N N -5.648 113.031 118.700 -0.035 0.000 2.776 31 N HA -0.418 4.347 4.740 -0.027 -0.041 0.250 31 N C -1.623 173.878 175.510 -0.016 0.000 1.112 31 N CA 1.793 54.821 53.050 -0.037 0.000 0.733 31 N CB -2.064 36.382 38.487 -0.068 0.000 1.097 31 N HN 0.502 8.676 8.380 -0.009 0.201 0.558 32 c N -5.971 112.629 118.600 0.000 0.000 3.797 32 c HA 0.231 4.998 4.570 0.006 -0.193 0.321 32 c C -1.258 172.844 174.090 0.020 0.000 2.729 32 c CA -0.238 56.096 56.329 0.008 0.000 1.592 32 c CB 0.435 42.947 42.510 0.004 0.000 3.301 32 c HN 0.154 8.361 8.230 0.007 0.027 0.365 33 G N -0.206 108.609 108.800 0.024 0.000 2.267 33 G HA2 0.081 4.095 3.960 0.038 0.000 0.285 33 G HA3 0.081 4.061 3.960 0.033 0.000 0.285 33 G C -2.859 172.056 174.900 0.025 0.000 1.323 33 G CA 0.268 45.387 45.100 0.032 0.000 1.306 33 G HN -0.588 7.714 8.290 0.020 0.000 0.617 34 T N 2.768 117.341 114.554 0.032 0.000 2.799 34 T HA 0.099 4.426 4.350 -0.039 0.000 0.286 34 T C 0.550 175.221 174.700 -0.048 0.000 0.973 34 T CA -1.208 60.882 62.100 -0.017 0.000 1.035 34 T CB 1.462 70.332 68.868 0.003 0.000 0.932 34 T HN -0.009 8.211 8.240 0.057 0.054 0.469 35 G N 5.896 114.621 108.800 -0.124 0.000 2.364 35 G HA2 0.056 4.231 3.960 -0.024 0.000 0.267 35 G HA3 0.056 3.965 3.960 -0.085 0.000 0.267 35 G C -1.474 173.276 174.900 -0.250 0.000 1.233 35 G CA -0.518 44.517 45.100 -0.108 0.000 0.885 35 G HN 0.374 8.591 8.290 -0.122 0.000 0.490 36 H N 4.435 123.513 119.070 0.014 0.000 2.667 36 H HA 0.369 4.934 4.556 0.015 0.000 0.353 36 H C -1.175 174.161 175.328 0.014 0.000 1.072 36 H CA -0.502 55.555 56.048 0.015 0.000 1.214 36 H CB 4.004 33.777 29.762 0.018 0.000 1.600 36 H HN 0.307 8.644 8.280 0.095 0.000 0.527 37 c N 4.479 123.164 118.600 0.141 0.000 2.311 37 c HA 0.537 5.338 4.570 0.063 -0.193 0.357 37 c C 0.330 174.466 174.090 0.078 0.000 1.086 37 c CA -2.781 53.597 56.329 0.083 0.000 1.486 37 c CB -1.987 40.557 42.510 0.058 0.000 1.974 37 c HN 0.804 9.126 8.230 0.154 0.000 0.508 38 E N 6.187 126.426 120.200 0.065 0.000 1.861 38 E HA -0.021 4.352 4.350 0.038 0.000 0.263 38 E C -1.336 175.281 176.600 0.029 0.000 1.137 38 E CA -0.921 55.504 56.400 0.042 0.000 0.944 38 E CB -0.147 29.575 29.700 0.036 0.000 1.092 38 E HN 0.184 8.584 8.360 0.067 0.000 0.420 39 K N 5.804 126.219 120.400 0.026 0.000 2.318 39 K HA 0.343 4.906 4.320 0.017 -0.233 0.249 39 K C -0.911 175.698 176.600 0.014 0.000 0.942 39 K CA -1.342 54.956 56.287 0.019 0.000 0.808 39 K CB 1.982 34.494 32.500 0.020 0.000 1.189 39 K HN -0.464 7.803 8.250 0.029 0.000 0.428 40 R N 4.352 124.859 120.500 0.011 0.000 4.494 40 R HA 0.164 4.509 4.340 0.008 0.000 0.124 40 R C 0.569 176.873 176.300 0.007 0.000 1.588 40 R CA 0.674 56.779 56.100 0.008 0.000 1.083 40 R CB 0.238 30.541 30.300 0.006 0.000 1.313 40 R HN 0.403 8.679 8.270 0.011 0.000 0.426 41 G N -0.617 108.187 108.800 0.006 0.000 3.383 41 G HA2 -0.034 3.928 3.960 0.005 0.000 0.251 41 G HA3 -0.034 3.928 3.960 0.004 0.000 0.251 41 G C -0.209 174.694 174.900 0.006 0.000 1.203 41 G CA -0.280 44.823 45.100 0.005 0.000 0.852 41 G HN 0.037 8.330 8.290 0.006 0.000 0.531 42 G N -2.190 106.615 108.800 0.007 0.000 2.135 42 G HA2 -0.218 3.747 3.960 0.008 0.000 0.183 42 G HA3 -0.218 3.746 3.960 0.006 0.000 0.183 42 G C -0.543 174.362 174.900 0.008 0.000 1.004 42 G CA -0.558 44.547 45.100 0.007 0.000 0.677 42 G HN 0.016 8.206 8.290 0.008 0.105 0.512 43 R N 0.334 120.840 120.500 0.009 0.000 2.396 43 R HA 0.354 4.699 4.340 0.009 0.000 0.292 43 R C -2.107 174.200 176.300 0.013 0.000 1.240 43 R CA -3.106 53.000 56.100 0.010 0.000 1.270 43 R CB 0.702 31.008 30.300 0.009 0.000 1.108 43 R HN -0.094 8.181 8.270 0.009 0.000 0.573 44 P HA 0.104 4.536 4.420 0.020 0.000 0.274 44 P C -1.377 175.934 177.300 0.018 0.000 1.291 44 P CA -0.272 62.838 63.100 0.017 0.000 0.815 44 P CB -0.136 31.572 31.700 0.014 0.000 0.897 45 T N 5.632 120.200 114.554 0.023 0.000 2.895 45 T HA 0.134 4.496 4.350 0.020 0.000 0.283 45 T C -1.023 173.697 174.700 0.033 0.000 1.014 45 T CA -0.390 61.724 62.100 0.025 0.000 1.037 45 T CB 2.199 71.082 68.868 0.025 0.000 1.006 45 T HN -0.285 7.858 8.240 0.027 0.113 0.468 46 c N 7.922 126.540 118.600 0.029 0.000 2.170 46 c HA 0.386 5.107 4.570 0.038 -0.128 0.339 46 c C -0.092 174.021 174.090 0.038 0.000 1.056 46 c CA -2.063 54.285 56.329 0.031 0.000 1.535 46 c CB -1.352 41.168 42.510 0.017 0.000 1.785 46 c HN 0.559 8.802 8.230 0.023 0.000 0.440 47 V N 5.300 125.250 119.914 0.060 0.000 2.498 47 V HA 0.327 4.476 4.120 0.048 0.000 0.279 47 V C -2.053 174.085 176.094 0.073 0.000 1.048 47 V CA -0.882 61.457 62.300 0.065 0.000 0.967 47 V CB 0.841 32.710 31.823 0.077 0.000 0.988 47 V HN -0.077 8.159 8.190 0.077 0.000 0.473 48 c N 6.697 125.330 118.600 0.055 0.000 2.316 48 c HA 0.527 5.277 4.570 0.052 -0.149 0.324 48 c C -1.246 172.876 174.090 0.053 0.000 1.226 48 c CA -1.411 54.948 56.329 0.049 0.000 1.450 48 c CB 0.805 43.335 42.510 0.033 0.000 2.123 48 c HN 0.544 8.802 8.230 0.046 0.000 0.454 49 D N 5.836 126.277 120.400 0.068 0.000 2.738 49 D HA 0.088 4.754 4.640 0.043 0.000 0.218 49 D C -1.887 174.451 176.300 0.064 0.000 1.345 49 D CA -0.123 53.912 54.000 0.058 0.000 0.943 49 D CB 1.755 42.587 40.800 0.055 0.000 1.514 49 D HN 0.024 8.502 8.370 0.086 -0.057 0.585 50 R N 1.317 121.843 120.500 0.043 0.000 2.452 50 R HA 0.167 4.534 4.340 0.045 0.000 0.361 50 R C -0.987 175.326 176.300 0.021 0.000 0.918 50 R CA -0.012 56.111 56.100 0.037 0.000 1.080 50 R CB 1.498 31.819 30.300 0.035 0.000 1.471 50 R HN -0.045 8.174 8.270 0.034 0.071 0.633 51 c N 0.075 118.687 118.600 0.019 0.000 2.369 51 c HA 0.234 4.808 4.570 0.006 0.000 0.358 51 c C -0.137 173.958 174.090 0.009 0.000 1.274 51 c CA 0.707 57.042 56.329 0.010 0.000 1.935 51 c CB -0.763 41.753 42.510 0.010 0.000 2.431 51 c HN 0.361 8.605 8.230 0.023 0.000 0.545 52 G N 6.547 115.349 108.800 0.004 0.000 3.444 52 G HA2 -0.112 3.849 3.960 0.001 0.000 0.685 52 G HA3 -0.112 3.852 3.960 0.006 0.000 0.685 52 G C -1.935 172.967 174.900 0.003 0.000 1.145 52 G CA -0.213 44.889 45.100 0.003 0.000 0.973 52 G HN 0.222 8.512 8.290 0.001 0.000 0.525 53 R N 0.000 120.500 120.500 -0.000 0.000 0.000 53 R HA 0.000 4.341 4.340 0.001 0.000 0.000 53 R CA 0.000 56.099 56.100 -0.001 0.000 0.000 53 R CB 0.000 30.297 30.300 -0.005 0.000 0.000 53 R HN 0.000 8.269 8.270 -0.002 0.000 0.000