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 1myn_1_A DATA FIRST_RESID 1 DATA SEQUENCE DcLSGRYKGP cAVWDNETcR RVcKEEGRSS GHcSPSLKcW cEGc 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 D HA 0.000 4.713 4.640 0.121 0.000 0.175 1 D C 0.000 176.465 176.300 0.275 0.000 2.045 1 D CA 0.000 54.105 54.000 0.174 0.000 0.868 1 D CB 0.000 40.894 40.800 0.157 0.000 0.688 2 c N -3.532 115.210 118.600 0.236 0.000 3.259 2 c HA 0.551 5.130 4.570 0.015 0.000 0.328 2 c C -1.871 172.077 174.090 -0.237 0.000 1.425 2 c CA -2.729 53.611 56.329 0.018 0.000 1.465 2 c CB 3.338 45.836 42.510 -0.020 0.000 1.890 2 c HN 0.687 9.054 8.230 0.229 0.000 0.450 3 L N -0.946 119.961 121.223 -0.527 0.000 2.343 3 L HA 0.264 4.177 4.340 -0.869 -0.095 0.275 3 L C 0.085 176.778 176.870 -0.294 0.000 1.056 3 L CA -0.805 53.618 54.840 -0.694 0.000 0.804 3 L CB 1.818 43.419 42.059 -0.764 0.000 1.203 3 L HN 0.034 8.018 8.230 -0.411 0.000 0.440 4 S N 1.616 117.194 115.700 -0.203 0.000 2.566 4 S HA -0.120 4.326 4.470 -0.039 0.000 0.280 4 S C 0.768 175.342 174.600 -0.044 0.000 1.343 4 S CA 1.803 59.967 58.200 -0.060 0.000 1.036 4 S CB 1.122 64.337 63.200 0.025 0.000 0.866 4 S HN 0.096 8.255 8.310 -0.251 0.000 0.526 5 G N 3.176 111.970 108.800 -0.010 0.000 3.192 5 G HA2 0.223 4.168 3.960 -0.024 0.000 0.239 5 G HA3 0.223 4.174 3.960 -0.015 0.000 0.239 5 G C -0.415 174.495 174.900 0.015 0.000 1.084 5 G CA 0.028 45.122 45.100 -0.010 0.000 0.784 5 G HN 0.345 8.637 8.290 0.004 0.000 0.540 6 R N -1.705 118.820 120.500 0.042 0.000 2.369 6 R HA 0.056 4.408 4.340 0.020 0.000 0.210 6 R C -1.215 175.123 176.300 0.064 0.000 0.881 6 R CA 0.142 56.266 56.100 0.041 0.000 1.031 6 R CB 0.815 31.136 30.300 0.036 0.000 1.184 6 R HN -0.600 7.641 8.270 0.055 0.061 0.581 7 Y N -1.225 119.066 120.300 -0.016 0.000 2.301 7 Y HA -0.030 4.522 4.550 0.003 0.000 0.328 7 Y C -1.369 174.524 175.900 -0.012 0.000 1.242 7 Y CA 0.103 58.199 58.100 -0.007 0.000 1.323 7 Y CB 0.751 39.207 38.460 -0.006 0.000 1.266 7 Y HN -0.542 7.851 8.280 0.190 0.000 0.527 8 K N 3.749 124.015 120.400 -0.224 0.000 2.562 8 K HA 0.098 4.518 4.320 0.167 0.000 0.267 8 K C -1.608 174.928 176.600 -0.108 0.000 0.938 8 K CA -0.241 56.034 56.287 -0.020 0.000 0.840 8 K CB 1.877 34.343 32.500 -0.056 0.000 1.390 8 K HN -0.234 7.416 8.250 -0.999 0.000 0.428 9 G N 2.997 111.853 108.800 0.094 0.000 2.384 9 G HA2 -0.102 3.905 3.960 0.078 0.000 0.668 9 G HA3 -0.102 3.901 3.960 0.071 0.000 0.668 9 G C -3.019 172.020 174.900 0.232 0.000 1.280 9 G CA -0.652 44.518 45.100 0.117 0.000 0.992 9 G HN -0.045 8.321 8.290 0.126 0.000 0.512 10 P HA 0.364 5.042 4.420 0.152 -0.167 0.274 10 P C -1.549 175.904 177.300 0.256 0.000 1.256 10 P CA -1.387 61.828 63.100 0.191 0.000 0.795 10 P CB 0.912 32.704 31.700 0.153 0.000 1.038 11 c N -0.353 118.308 118.600 0.102 0.000 2.455 11 c HA 0.384 5.214 4.570 0.140 -0.176 0.321 11 c C -1.375 172.596 174.090 -0.200 0.000 1.102 11 c CA -1.559 54.772 56.329 0.005 0.000 1.413 11 c CB -0.301 42.132 42.510 -0.127 0.000 1.952 11 c HN 0.114 8.261 8.230 0.047 0.111 0.428 12 A N 7.583 130.105 122.820 -0.497 0.000 2.637 12 A HA 0.511 4.520 4.320 -0.517 0.000 0.258 12 A C -0.009 177.075 177.584 -0.833 0.000 1.250 12 A CA -1.509 50.011 52.037 -0.862 0.000 0.931 12 A CB 2.235 20.275 19.000 -1.600 0.000 1.488 12 A HN 0.809 9.063 8.150 -0.490 -0.398 0.464 13 V N -2.986 116.478 119.914 -0.750 0.000 2.764 13 V HA -0.270 3.717 4.120 -0.223 0.000 0.261 13 V C -0.369 175.641 176.094 -0.140 0.000 1.108 13 V CA 2.655 64.758 62.300 -0.328 0.000 1.129 13 V CB 0.069 31.789 31.823 -0.172 0.000 0.701 13 V HN 0.417 8.130 8.190 -0.794 0.000 0.495 14 W N -6.800 114.521 121.300 0.036 0.000 3.132 14 W HA 0.124 4.802 4.660 0.030 0.000 0.364 14 W C -1.490 175.065 176.519 0.060 0.000 1.129 14 W CA -2.596 54.772 57.345 0.039 0.000 1.815 14 W CB -0.352 29.128 29.460 0.033 0.000 1.099 14 W HN -0.797 6.587 8.180 -1.198 0.077 0.605 15 D N 0.157 120.593 120.400 0.059 0.000 2.474 15 D HA 0.350 5.165 4.640 0.292 0.000 0.213 15 D C 0.823 177.176 176.300 0.088 0.000 1.120 15 D CA 0.968 55.077 54.000 0.181 0.000 0.836 15 D CB 1.527 42.460 40.800 0.221 0.000 1.019 15 D HN -0.078 7.997 8.370 -0.203 0.172 0.507 16 N N 0.859 119.556 118.700 -0.005 0.000 2.018 16 N HA -0.427 4.274 4.740 -0.064 0.000 0.196 16 N C 1.225 176.730 175.510 -0.007 0.000 1.043 16 N CA 3.556 56.584 53.050 -0.037 0.000 0.856 16 N CB -0.947 37.503 38.487 -0.061 0.000 1.042 16 N HN -0.596 7.761 8.380 -0.038 0.000 0.423 17 E N 0.435 120.647 120.200 0.020 0.000 2.070 17 E HA -0.467 3.882 4.350 -0.001 0.000 0.197 17 E C 1.432 178.070 176.600 0.063 0.000 1.004 17 E CA 3.991 60.408 56.400 0.029 0.000 0.805 17 E CB -0.424 29.302 29.700 0.044 0.000 0.744 17 E HN 0.477 8.853 8.360 0.027 0.000 0.451 18 T N 2.099 116.724 114.554 0.118 0.000 2.624 18 T HA -0.504 3.932 4.350 0.142 0.000 0.268 18 T C 1.832 176.643 174.700 0.185 0.000 1.041 18 T CA 4.770 66.983 62.100 0.188 0.000 1.159 18 T CB -0.692 68.368 68.868 0.320 0.000 0.863 18 T HN -0.232 8.022 8.240 0.129 0.064 0.434 19 c N 2.293 120.966 118.600 0.122 0.000 2.413 19 c HA -0.489 4.122 4.570 0.070 0.000 0.277 19 c C 1.832 175.945 174.090 0.038 0.000 1.228 19 c CA 4.413 60.763 56.329 0.035 0.000 1.731 19 c CB -1.770 40.697 42.510 -0.072 0.000 2.042 19 c HN 0.013 8.236 8.230 0.103 0.069 0.468 20 R N -1.059 119.443 120.500 0.003 0.000 2.133 20 R HA -0.430 3.979 4.340 -0.023 -0.083 0.245 20 R C 3.191 179.507 176.300 0.027 0.000 1.137 20 R CA 3.562 59.658 56.100 -0.007 0.000 0.947 20 R CB -0.423 29.863 30.300 -0.024 0.000 0.865 20 R HN 0.132 8.340 8.270 -0.011 0.055 0.437 21 R N -1.706 118.820 120.500 0.044 0.000 2.061 21 R HA -0.252 4.111 4.340 0.037 0.000 0.230 21 R C 2.375 178.711 176.300 0.060 0.000 1.140 21 R CA 3.269 59.398 56.100 0.048 0.000 0.940 21 R CB -0.039 30.292 30.300 0.051 0.000 0.839 21 R HN 0.195 8.492 8.270 0.050 0.002 0.429 22 V N 0.078 120.045 119.914 0.088 0.000 2.332 22 V HA -0.444 3.720 4.120 0.074 0.000 0.248 22 V C 1.985 178.124 176.094 0.074 0.000 1.055 22 V CA 4.226 66.583 62.300 0.094 0.000 1.038 22 V CB -0.948 30.976 31.823 0.167 0.000 0.651 22 V HN 0.411 8.667 8.190 0.110 0.000 0.450 23 c N -0.426 118.217 118.600 0.071 0.000 2.450 23 c HA -0.296 4.310 4.570 0.060 0.000 0.279 23 c C 1.774 175.896 174.090 0.053 0.000 1.335 23 c CA 2.686 59.053 56.329 0.063 0.000 1.749 23 c CB -2.360 40.195 42.510 0.075 0.000 1.963 23 c HN 0.645 8.801 8.230 0.075 0.120 0.501 24 K N 1.556 121.985 120.400 0.047 0.000 2.025 24 K HA -0.309 4.035 4.320 0.039 0.000 0.207 24 K C 1.960 178.580 176.600 0.034 0.000 1.049 24 K CA 3.283 59.593 56.287 0.038 0.000 0.933 24 K CB -0.104 32.415 32.500 0.032 0.000 0.714 24 K HN -0.340 7.821 8.250 0.049 0.119 0.438 25 E N -1.417 118.804 120.200 0.036 0.000 2.048 25 E HA -0.366 3.999 4.350 0.026 0.000 0.202 25 E C 2.479 179.096 176.600 0.028 0.000 1.021 25 E CA 2.735 59.153 56.400 0.030 0.000 0.825 25 E CB -0.294 29.426 29.700 0.034 0.000 0.756 25 E HN 0.085 8.359 8.360 0.040 0.110 0.454 26 E N -3.167 117.052 120.200 0.032 0.000 2.147 26 E HA -0.232 4.132 4.350 0.023 0.000 0.199 26 E C 1.205 177.820 176.600 0.026 0.000 1.005 26 E CA 1.336 57.752 56.400 0.028 0.000 0.810 26 E CB 0.821 30.539 29.700 0.031 0.000 0.736 26 E HN -0.270 8.113 8.360 0.039 0.000 0.460 27 G N -2.420 106.398 108.800 0.030 0.000 2.247 27 G HA2 -0.274 3.814 3.960 0.027 0.000 0.111 27 G HA3 -0.274 3.700 3.960 0.024 0.000 0.111 27 G C -0.780 174.139 174.900 0.032 0.000 1.045 27 G CA -0.264 44.852 45.100 0.028 0.000 0.715 27 G HN -0.450 7.760 8.290 0.034 0.100 0.485 28 R N -0.349 120.176 120.500 0.041 0.000 2.601 28 R HA 0.282 4.648 4.340 0.043 0.000 0.220 28 R C 0.401 176.734 176.300 0.054 0.000 1.329 28 R CA -2.394 53.736 56.100 0.050 0.000 1.043 28 R CB 1.551 31.889 30.300 0.064 0.000 1.807 28 R HN 0.009 8.202 8.270 0.043 0.102 0.537 29 S N -0.658 115.084 115.700 0.069 0.000 2.348 29 S HA -0.024 4.480 4.470 0.057 0.000 0.219 29 S C -0.027 174.628 174.600 0.091 0.000 1.033 29 S CA 2.266 60.512 58.200 0.077 0.000 0.974 29 S CB 0.771 64.023 63.200 0.086 0.000 0.868 29 S HN 0.458 8.705 8.310 0.076 0.109 0.459 30 S N -4.780 110.999 115.700 0.132 0.000 2.645 30 S HA 0.075 4.575 4.470 0.051 0.000 0.268 30 S C -2.214 172.469 174.600 0.139 0.000 1.110 30 S CA 0.115 58.365 58.200 0.084 0.000 0.823 30 S CB 1.874 65.079 63.200 0.010 0.000 1.091 30 S HN -0.879 7.528 8.310 0.163 0.000 0.466 31 G N 0.331 109.151 108.800 0.033 0.000 2.371 31 G HA2 0.467 4.687 3.960 0.203 0.000 0.326 31 G HA3 0.467 4.432 3.960 0.037 0.017 0.326 31 G C -1.488 173.387 174.900 -0.042 0.000 1.127 31 G CA -0.868 44.282 45.100 0.083 0.000 0.885 31 G HN 0.219 8.547 8.290 -0.030 -0.056 0.477 32 H N 1.390 120.482 119.070 0.038 0.000 2.538 32 H HA 0.336 4.884 4.556 -0.014 0.000 0.353 32 H C -1.405 173.929 175.328 0.010 0.000 1.109 32 H CA -0.037 56.013 56.048 0.003 0.000 1.192 32 H CB 3.713 33.461 29.762 -0.024 0.000 1.555 32 H HN 0.590 8.943 8.280 0.323 0.121 0.518 33 c N 4.531 123.152 118.600 0.034 0.000 2.443 33 c HA 0.701 5.425 4.570 0.004 -0.152 0.369 33 c C -0.983 173.122 174.090 0.025 0.000 1.241 33 c CA -1.362 54.967 56.329 0.000 0.000 2.413 33 c CB 1.063 43.528 42.510 -0.074 0.000 2.451 33 c HN 0.611 8.835 8.230 -0.010 0.000 0.595 34 S N 2.519 118.252 115.700 0.054 0.000 2.593 34 S HA 0.534 4.981 4.470 -0.038 0.000 0.297 34 S C -0.936 173.659 174.600 -0.007 0.000 1.112 34 S CA -3.043 55.177 58.200 0.033 0.000 1.043 34 S CB 1.569 64.877 63.200 0.180 0.000 1.054 34 S HN 0.441 8.784 8.310 0.056 0.000 0.516 35 P HA 0.007 4.400 4.420 -0.045 0.000 0.226 35 P C -0.587 176.708 177.300 -0.010 0.000 1.146 35 P CA 1.049 64.131 63.100 -0.030 0.000 0.773 35 P CB 0.026 31.705 31.700 -0.035 0.000 0.772 36 S N -1.288 114.425 115.700 0.020 0.000 2.526 36 S HA 0.151 4.633 4.470 0.020 0.000 0.247 36 S C -0.611 174.010 174.600 0.035 0.000 1.076 36 S CA -0.731 57.489 58.200 0.034 0.000 1.105 36 S CB 0.014 63.251 63.200 0.063 0.000 0.793 36 S HN -0.183 8.083 8.310 0.038 0.066 0.458 37 L N -2.384 118.842 121.223 0.005 0.000 3.954 37 L HA -0.426 4.125 4.340 -0.052 -0.242 0.462 37 L C -0.490 176.389 176.870 0.015 0.000 1.195 37 L CA 0.553 55.386 54.840 -0.011 0.000 0.739 37 L CB -3.326 38.733 42.059 0.000 0.000 1.599 37 L HN -0.467 7.636 8.230 -0.012 0.120 0.838 38 K N -1.443 118.971 120.400 0.023 0.000 2.400 38 K HA 0.224 4.527 4.320 -0.029 0.000 0.246 38 K C -2.294 174.271 176.600 -0.058 0.000 0.995 38 K CA -1.196 55.094 56.287 0.004 0.000 0.840 38 K CB 4.250 36.805 32.500 0.091 0.000 1.293 38 K HN -0.806 7.468 8.250 0.038 -0.001 0.445 39 c N 2.833 121.279 118.600 -0.256 0.000 2.264 39 c HA 0.438 4.884 4.570 -0.207 0.000 0.322 39 c C -0.913 173.062 174.090 -0.192 0.000 1.210 39 c CA -0.198 55.920 56.329 -0.353 0.000 1.539 39 c CB -0.761 41.120 42.510 -1.048 0.000 2.167 39 c HN 0.569 8.636 8.230 -0.272 0.000 0.463 40 W N 5.016 126.243 121.300 -0.122 0.000 2.436 40 W HA 0.383 5.116 4.660 -0.050 -0.103 0.347 40 W C -1.164 175.350 176.519 -0.009 0.000 1.136 40 W CA -1.510 55.806 57.345 -0.049 0.000 1.286 40 W CB 2.387 31.831 29.460 -0.027 0.000 1.253 40 W HN 0.914 9.331 8.180 0.394 0.000 0.617 41 c N 2.165 120.913 118.600 0.248 0.000 2.379 41 c HA 0.418 5.203 4.570 0.177 -0.108 0.323 41 c C -1.913 172.304 174.090 0.211 0.000 1.262 41 c CA -1.902 54.531 56.329 0.175 0.000 1.581 41 c CB 1.556 44.117 42.510 0.085 0.000 2.221 41 c HN 1.129 9.398 8.230 0.244 0.108 0.497 42 E N 7.466 127.781 120.200 0.192 0.000 2.179 42 E HA 0.332 4.897 4.350 0.083 -0.166 0.275 42 E C -0.364 176.284 176.600 0.081 0.000 0.945 42 E CA -1.578 54.881 56.400 0.099 0.000 0.792 42 E CB 2.677 32.381 29.700 0.007 0.000 1.125 42 E HN 0.841 9.229 8.360 0.223 0.105 0.397 43 G N 5.214 114.045 108.800 0.051 0.000 2.468 43 G HA2 -0.358 3.618 3.960 0.027 0.000 0.143 43 G HA3 -0.358 3.629 3.960 0.045 0.000 0.143 43 G C -2.053 172.873 174.900 0.043 0.000 1.065 43 G CA -0.345 44.780 45.100 0.040 0.000 0.776 43 G HN 0.600 9.333 8.290 0.042 -0.417 0.486 44 c N 0.000 118.629 118.600 0.048 0.000 0.000 44 c HA 0.000 4.592 4.570 0.036 0.000 0.000 44 c CA 0.000 56.357 56.329 0.047 0.000 0.000 44 c CB 0.000 42.548 42.510 0.063 0.000 0.000 44 c HN 0.000 8.455 8.230 0.050 -0.195 0.000