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 1atx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAAcLcKSDG PNTRGNSMSG TIWVFGcPSG WNNcEGRAII GYccKQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.541 3.960 -0.698 0.000 0.244 1 G C 0.000 174.720 174.900 -0.300 0.000 0.946 1 G CA 0.000 44.822 45.100 -0.463 0.000 0.502 2 A N -0.590 122.092 122.820 -0.229 0.000 2.282 2 A HA 0.441 4.692 4.320 -0.116 0.000 0.324 2 A C -1.229 176.290 177.584 -0.108 0.000 1.119 2 A CA -1.413 50.542 52.037 -0.137 0.000 0.880 2 A CB 1.952 20.892 19.000 -0.100 0.000 1.294 2 A HN 0.132 8.134 8.150 -0.247 0.000 0.493 3 A N -1.511 121.279 122.820 -0.049 0.000 2.332 3 A HA 0.425 4.915 4.320 0.012 -0.163 0.258 3 A C -0.003 177.578 177.584 -0.006 0.000 1.087 3 A CA -0.463 51.570 52.037 -0.008 0.000 0.802 3 A CB 0.730 19.736 19.000 0.010 0.000 1.042 3 A HN 0.051 8.175 8.150 -0.043 0.000 0.489 4 c N -1.804 116.810 118.600 0.022 0.000 3.173 4 c HA 0.293 4.871 4.570 0.014 0.000 0.310 4 c C -1.698 172.418 174.090 0.042 0.000 1.306 4 c CA -2.033 54.312 56.329 0.026 0.000 1.426 4 c CB 3.009 45.537 42.510 0.030 0.000 1.800 4 c HN 0.591 8.839 8.230 0.045 0.008 0.470 5 L N 0.598 121.843 121.223 0.037 0.000 2.500 5 L HA -0.081 4.448 4.340 0.037 -0.167 0.272 5 L C -0.229 176.673 176.870 0.054 0.000 1.149 5 L CA 0.328 55.191 54.840 0.040 0.000 0.897 5 L CB -0.372 41.705 42.059 0.031 0.000 1.178 5 L HN 0.196 8.444 8.230 0.030 0.000 0.473 6 c N 4.026 122.661 118.600 0.059 0.000 2.605 6 c HA -0.043 4.577 4.570 0.083 0.000 0.404 6 c C 1.410 175.533 174.090 0.054 0.000 1.284 6 c CA 0.950 57.320 56.329 0.068 0.000 2.199 6 c CB 0.923 43.475 42.510 0.071 0.000 2.647 6 c HN 0.153 8.413 8.230 0.050 0.000 0.604 7 K N 5.645 126.079 120.400 0.056 0.000 2.160 7 K HA -0.364 3.981 4.320 0.042 0.000 0.206 7 K C 0.671 177.292 176.600 0.034 0.000 1.047 7 K CA 3.004 59.317 56.287 0.044 0.000 0.930 7 K CB -0.018 32.509 32.500 0.044 0.000 0.720 7 K HN 0.222 8.514 8.250 0.069 0.000 0.450 8 S N -3.128 112.593 115.700 0.035 0.000 2.392 8 S HA -0.245 4.239 4.470 0.023 0.000 0.232 8 S C 0.886 175.499 174.600 0.023 0.000 1.041 8 S CA 2.068 60.284 58.200 0.027 0.000 1.026 8 S CB 0.043 63.259 63.200 0.026 0.000 0.845 8 S HN -0.074 8.219 8.310 0.042 0.042 0.465 9 D N 2.293 122.708 120.400 0.025 0.000 2.412 9 D HA 0.170 4.821 4.640 0.018 0.000 0.224 9 D C 0.098 176.411 176.300 0.023 0.000 1.093 9 D CA -0.863 53.150 54.000 0.022 0.000 0.850 9 D CB 1.262 42.076 40.800 0.022 0.000 1.046 9 D HN -0.444 7.805 8.370 0.031 0.140 0.507 10 G N 2.937 111.749 108.800 0.019 0.000 3.048 10 G HA2 0.094 4.067 3.960 0.022 0.000 0.151 10 G HA3 0.094 4.064 3.960 0.017 0.000 0.151 10 G C -1.617 173.294 174.900 0.018 0.000 1.803 10 G CA -0.262 44.850 45.100 0.019 0.000 1.047 10 G HN -0.001 8.299 8.290 0.017 0.000 0.513 11 P HA 0.021 4.450 4.420 0.015 0.000 0.241 11 P C -1.670 175.637 177.300 0.012 0.000 1.760 11 P CA -0.172 62.936 63.100 0.014 0.000 1.081 11 P CB -2.132 29.576 31.700 0.012 0.000 1.975 12 N N 2.022 120.730 118.700 0.013 0.000 2.813 12 N HA 0.149 4.895 4.740 0.010 0.000 0.320 12 N C -1.085 174.432 175.510 0.011 0.000 1.315 12 N CA -1.323 51.734 53.050 0.011 0.000 0.871 12 N CB 2.446 40.940 38.487 0.012 0.000 1.241 12 N HN -0.071 8.272 8.380 0.015 0.047 0.602 13 T N 1.243 115.803 114.554 0.009 0.000 2.930 13 T HA -0.065 4.290 4.350 0.008 0.000 0.306 13 T C 0.892 175.597 174.700 0.009 0.000 1.045 13 T CA 0.449 62.554 62.100 0.008 0.000 1.134 13 T CB 0.867 69.740 68.868 0.007 0.000 0.961 13 T HN 0.107 8.352 8.240 0.009 0.000 0.545 14 R N 6.492 126.997 120.500 0.008 0.000 3.688 14 R HA -0.137 4.209 4.340 0.010 0.000 0.194 14 R C -0.415 175.890 176.300 0.007 0.000 1.677 14 R CA 0.545 56.650 56.100 0.008 0.000 1.351 14 R CB -1.869 28.434 30.300 0.006 0.000 1.338 14 R HN 0.398 8.672 8.270 0.007 0.000 0.731 15 G N 3.285 112.090 108.800 0.008 0.000 3.181 15 G HA2 -0.165 3.800 3.960 0.008 0.000 0.230 15 G HA3 -0.165 3.799 3.960 0.006 0.000 0.230 15 G C -1.478 173.427 174.900 0.008 0.000 2.154 15 G CA -0.004 45.100 45.100 0.007 0.000 1.020 15 G HN 0.250 8.478 8.290 0.010 0.068 0.494 16 N N 1.587 120.293 118.700 0.011 0.000 3.189 16 N HA 0.164 4.909 4.740 0.009 0.000 0.204 16 N C 0.796 176.314 175.510 0.014 0.000 1.231 16 N CA 0.295 53.352 53.050 0.011 0.000 1.130 16 N CB 1.154 39.647 38.487 0.010 0.000 1.393 16 N HN -0.313 8.074 8.380 0.012 0.000 0.540 17 S N 1.937 117.647 115.700 0.018 0.000 2.906 17 S HA -0.044 4.439 4.470 0.021 0.000 0.234 17 S C -0.361 174.257 174.600 0.029 0.000 0.973 17 S CA -0.356 57.858 58.200 0.023 0.000 1.036 17 S CB -0.751 62.465 63.200 0.026 0.000 0.798 17 S HN -0.199 8.409 8.310 0.017 -0.288 0.498 18 M N 3.274 122.889 119.600 0.025 0.000 3.596 18 M HA -0.063 4.574 4.480 0.031 -0.138 0.212 18 M C -0.820 175.499 176.300 0.032 0.000 1.519 18 M CA 0.359 55.674 55.300 0.026 0.000 1.670 18 M CB -1.416 31.194 32.600 0.017 0.000 1.113 18 M HN -0.463 7.723 8.290 0.019 0.116 0.565 19 S N -1.681 114.047 115.700 0.047 0.000 2.820 19 S HA 0.168 4.670 4.470 0.054 0.000 0.265 19 S C 0.794 175.460 174.600 0.109 0.000 1.043 19 S CA -0.146 58.091 58.200 0.060 0.000 1.245 19 S CB 2.836 66.060 63.200 0.041 0.000 1.187 19 S HN 0.200 8.488 8.310 0.052 0.053 0.673 20 G N 2.868 111.742 108.800 0.123 0.000 2.378 20 G HA2 -0.013 4.185 3.960 0.280 0.000 0.255 20 G HA3 -0.013 4.055 3.960 0.181 0.000 0.255 20 G C -1.462 173.549 174.900 0.185 0.000 1.270 20 G CA 0.075 45.296 45.100 0.202 0.000 0.876 20 G HN 0.051 8.396 8.290 0.091 0.000 0.521 21 T N 8.662 123.398 114.554 0.303 0.000 2.851 21 T HA 0.098 4.587 4.350 -0.061 -0.176 0.298 21 T C 0.167 174.716 174.700 -0.251 0.000 0.977 21 T CA 1.978 64.074 62.100 -0.005 0.000 1.126 21 T CB 0.883 69.755 68.868 0.007 0.000 0.916 21 T HN 0.614 9.132 8.240 0.601 0.083 0.529 22 I N 6.597 126.951 120.570 -0.360 0.000 2.517 22 I HA -0.339 3.754 4.170 -0.127 0.000 0.285 22 I C -1.159 174.566 176.117 -0.652 0.000 1.106 22 I CA 1.513 62.618 61.300 -0.325 0.000 1.402 22 I CB -0.073 37.788 38.000 -0.233 0.000 1.399 22 I HN 0.695 8.725 8.210 -0.300 0.000 0.535 23 W N 6.795 128.001 121.300 -0.157 0.000 2.639 23 W HA 0.263 4.774 4.660 -0.249 0.000 0.347 23 W C -0.209 176.113 176.519 -0.328 0.000 1.067 23 W CA -0.487 56.722 57.345 -0.227 0.000 1.218 23 W CB 1.973 31.313 29.460 -0.201 0.000 1.393 23 W HN 0.759 8.854 8.180 0.039 0.108 0.557 24 V N 1.595 121.375 119.914 -0.224 0.000 2.251 24 V HA -0.268 3.386 4.120 -0.777 0.000 0.233 24 V C 0.197 175.716 176.094 -0.959 0.000 1.041 24 V CA 2.634 64.505 62.300 -0.715 0.000 1.000 24 V CB 0.360 31.773 31.823 -0.684 0.000 0.643 24 V HN 0.656 8.806 8.190 -0.066 0.000 0.460 25 F N -1.975 117.867 119.950 -0.179 0.000 2.576 25 F HA 0.203 4.472 4.527 -0.429 0.000 0.365 25 F C -1.183 174.651 175.800 0.056 0.000 1.506 25 F CA -1.500 56.401 58.000 -0.166 0.000 1.113 25 F CB -0.230 38.703 39.000 -0.111 0.000 1.293 25 F HN -0.327 7.814 8.300 -0.265 0.000 0.540 26 G N 0.250 109.164 108.800 0.191 0.000 1.930 26 G HA2 -0.128 3.896 3.960 0.106 0.000 0.286 26 G HA3 -0.128 3.854 3.960 0.037 0.000 0.286 26 G C -1.819 172.996 174.900 -0.140 0.000 2.113 26 G CA 0.521 45.663 45.100 0.070 0.000 0.875 26 G HN -0.384 8.011 8.290 0.174 0.000 0.543 27 c N 3.896 122.373 118.600 -0.205 0.000 2.593 27 c HA 0.292 4.155 4.570 -1.179 0.000 0.409 27 c C -1.446 172.261 174.090 -0.639 0.000 1.304 27 c CA -3.289 52.679 56.329 -0.603 0.000 2.007 27 c CB -0.433 41.925 42.510 -0.253 0.000 2.614 27 c HN -0.006 8.203 8.230 -0.036 0.000 0.585 28 P HA 0.081 4.232 4.420 -0.448 0.000 0.274 28 P C -1.091 176.084 177.300 -0.208 0.000 1.237 28 P CA -0.884 61.843 63.100 -0.622 0.000 0.793 28 P CB 0.620 31.835 31.700 -0.808 0.000 0.977 29 S N 0.438 116.092 115.700 -0.076 0.000 2.552 29 S HA -0.368 4.111 4.470 0.015 0.000 0.289 29 S C 1.222 175.904 174.600 0.138 0.000 1.304 29 S CA 2.068 60.282 58.200 0.024 0.000 1.063 29 S CB 0.352 63.556 63.200 0.006 0.000 0.848 29 S HN 0.063 8.308 8.310 -0.109 0.000 0.499 30 G N 5.549 114.421 108.800 0.121 0.000 2.258 30 G HA2 -0.239 3.745 3.960 0.039 0.000 0.233 30 G HA3 -0.239 3.774 3.960 0.088 0.000 0.233 30 G C -0.862 174.090 174.900 0.087 0.000 1.006 30 G CA -0.054 45.102 45.100 0.093 0.000 0.620 30 G HN 0.339 8.677 8.290 0.079 0.000 0.511 31 W N -0.548 120.716 121.300 -0.060 0.000 2.166 31 W HA 0.146 4.877 4.660 0.002 -0.070 0.364 31 W C -0.573 175.933 176.519 -0.022 0.000 1.344 31 W CA -0.472 56.852 57.345 -0.035 0.000 1.471 31 W CB 0.892 30.301 29.460 -0.085 0.000 1.220 31 W HN -0.518 7.835 8.180 0.424 0.081 0.666 32 N N 0.837 119.686 118.700 0.247 0.000 2.410 32 N HA 0.190 4.997 4.740 0.110 0.000 0.287 32 N C -1.242 174.373 175.510 0.174 0.000 1.044 32 N CA -0.912 52.226 53.050 0.146 0.000 0.881 32 N CB 2.596 41.132 38.487 0.081 0.000 1.405 32 N HN 0.616 9.084 8.380 0.333 0.111 0.490 33 N N 4.219 122.997 118.700 0.129 0.000 2.412 33 N HA -0.285 4.553 4.740 0.164 0.000 0.258 33 N C -1.128 174.459 175.510 0.129 0.000 1.236 33 N CA 2.062 55.188 53.050 0.127 0.000 0.882 33 N CB 0.560 39.087 38.487 0.067 0.000 1.066 33 N HN 0.395 8.832 8.380 0.095 0.000 0.465 34 c N 4.225 122.922 118.600 0.162 0.000 2.442 34 c HA 0.254 4.885 4.570 0.103 0.000 0.335 34 c C -1.675 172.497 174.090 0.137 0.000 1.134 34 c CA -0.789 55.622 56.329 0.137 0.000 1.344 34 c CB 2.509 45.110 42.510 0.151 0.000 1.956 34 c HN 0.835 9.089 8.230 0.206 0.100 0.438 35 E N 6.072 126.331 120.200 0.098 0.000 1.865 35 E HA -0.004 4.428 4.350 0.136 0.000 0.269 35 E C -0.281 176.371 176.600 0.087 0.000 1.177 35 E CA -0.848 55.610 56.400 0.097 0.000 0.932 35 E CB -0.786 28.950 29.700 0.060 0.000 1.066 35 E HN 0.372 8.777 8.360 0.075 0.000 0.405 36 G N 2.420 111.278 108.800 0.097 0.000 2.653 36 G HA2 -0.078 3.982 3.960 0.063 0.000 0.265 36 G HA3 -0.078 3.925 3.960 0.071 0.000 0.265 36 G C -0.533 174.408 174.900 0.068 0.000 1.237 36 G CA -0.532 44.612 45.100 0.074 0.000 0.946 36 G HN -0.456 7.907 8.290 0.122 0.000 0.522 37 R N -0.655 119.875 120.500 0.051 0.000 2.701 37 R HA 0.163 4.535 4.340 0.053 0.000 0.281 37 R C -1.370 174.951 176.300 0.034 0.000 1.367 37 R CA 0.076 56.203 56.100 0.045 0.000 1.510 37 R CB -0.216 30.107 30.300 0.038 0.000 1.306 37 R HN 0.399 8.696 8.270 0.044 0.000 0.682 38 A N -0.414 122.425 122.820 0.033 0.000 2.307 38 A HA 0.087 4.420 4.320 0.021 0.000 0.227 38 A C -1.658 175.933 177.584 0.012 0.000 2.319 38 A CA 0.147 52.197 52.037 0.020 0.000 1.868 38 A CB -0.508 18.501 19.000 0.014 0.000 0.663 38 A HN 0.150 8.325 8.150 0.041 0.000 0.871 39 I N -3.864 116.716 120.570 0.017 0.000 3.195 39 I HA 0.378 4.535 4.170 -0.021 0.000 0.313 39 I C -1.632 174.481 176.117 -0.006 0.000 1.237 39 I CA -1.889 59.409 61.300 -0.004 0.000 0.963 39 I CB 1.906 39.905 38.000 -0.001 0.000 1.278 39 I HN -0.709 7.520 8.210 0.032 0.000 0.460 40 I N 3.009 123.549 120.570 -0.049 0.000 2.307 40 I HA 0.268 4.425 4.170 -0.022 0.000 0.289 40 I C 0.026 176.051 176.117 -0.153 0.000 1.021 40 I CA -0.942 60.314 61.300 -0.073 0.000 1.224 40 I CB -1.454 36.488 38.000 -0.096 0.000 1.376 40 I HN 0.294 8.461 8.210 -0.073 0.000 0.470 41 G N 7.609 116.334 108.800 -0.126 0.000 2.451 41 G HA2 -0.219 3.523 3.960 -0.357 0.000 0.208 41 G HA3 -0.219 3.637 3.960 -0.541 -0.220 0.208 41 G C -1.785 173.062 174.900 -0.088 0.000 1.248 41 G CA -0.573 44.324 45.100 -0.337 0.000 0.989 41 G HN 0.140 8.430 8.290 0.001 0.000 0.559 42 Y N -0.265 120.097 120.300 0.102 0.000 2.364 42 Y HA 0.306 4.925 4.550 0.115 0.000 0.340 42 Y C -0.762 175.224 175.900 0.144 0.000 0.975 42 Y CA -2.582 55.597 58.100 0.132 0.000 1.089 42 Y CB 1.284 39.840 38.460 0.161 0.000 1.192 42 Y HN -0.045 8.059 8.280 -0.293 0.000 0.454 43 c N 1.846 120.615 118.600 0.282 0.000 2.500 43 c HA 0.380 5.197 4.570 0.204 -0.124 0.367 43 c C -1.066 173.239 174.090 0.359 0.000 1.283 43 c CA -0.042 56.438 56.329 0.251 0.000 2.456 43 c CB 1.004 43.616 42.510 0.169 0.000 2.457 43 c HN 0.512 8.906 8.230 0.272 0.000 0.632 44 c N 4.487 123.373 118.600 0.476 0.000 3.006 44 c HA 0.490 5.492 4.570 0.371 -0.209 0.359 44 c C -2.313 172.208 174.090 0.719 0.000 1.103 44 c CA -0.389 56.256 56.329 0.527 0.000 1.286 44 c CB 3.113 45.887 42.510 0.441 0.000 1.694 44 c HN 0.839 9.241 8.230 0.462 0.105 0.511 45 K N 3.437 124.143 120.400 0.511 0.000 2.450 45 K HA 0.399 5.004 4.320 0.475 0.000 0.248 45 K C -2.173 174.466 176.600 0.064 0.000 1.056 45 K CA -1.042 55.450 56.287 0.342 0.000 0.974 45 K CB 3.782 36.372 32.500 0.149 0.000 1.334 45 K HN 0.810 9.180 8.250 0.372 0.103 0.516 46 Q N 0.000 119.619 119.800 -0.302 0.000 2.315 46 Q HA 0.000 4.139 4.340 -0.335 0.000 0.214 46 Q CA 0.000 55.506 55.803 -0.494 0.000 1.022 46 Q CB 0.000 28.023 28.738 -1.192 0.000 1.108 46 Q HN 0.000 8.139 8.270 -0.219 0.000 0.481