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 1sqv_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLTRFLGPRY RQLARNWVPT ASLWGAVGAV GLVWATDWRL ILDWVPYING DATA SEQUENCE K 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 L N -0.058 121.204 121.223 0.064 0.000 3.255 2 L HA 0.247 4.587 4.340 -0.000 0.000 0.293 2 L C 1.409 178.332 176.870 0.088 0.000 1.302 2 L CA 0.088 55.018 54.840 0.151 0.000 0.977 2 L CB 1.028 43.169 42.059 0.136 0.000 1.390 2 L HN 0.434 nan 8.230 nan 0.000 0.588 3 T N -0.838 113.710 114.554 -0.009 0.000 2.939 3 T HA -0.062 4.288 4.350 -0.000 0.000 0.254 3 T C 1.937 176.557 174.700 -0.133 0.000 1.041 3 T CA 0.986 63.057 62.100 -0.048 0.000 1.142 3 T CB 0.138 68.984 68.868 -0.036 0.000 0.874 3 T HN 0.387 nan 8.240 nan 0.000 0.452 4 R N -0.260 120.100 120.500 -0.233 0.000 2.459 4 R HA -0.269 4.071 4.340 -0.000 0.000 0.216 4 R C 1.143 176.998 176.300 -0.742 0.000 0.939 4 R CA 2.614 58.411 56.100 -0.506 0.000 0.742 4 R CB -0.894 28.934 30.300 -0.788 0.000 0.901 4 R HN 0.473 nan 8.270 nan 0.000 0.382 5 F N 0.399 120.066 119.950 -0.472 0.000 2.692 5 F HA 0.228 4.755 4.527 -0.000 0.000 0.303 5 F C -0.086 175.320 175.800 -0.657 0.000 1.114 5 F CA -0.008 57.434 58.000 -0.930 0.000 1.361 5 F CB 0.348 39.007 39.000 -0.568 0.000 1.063 5 F HN -0.045 nan 8.300 nan 0.000 0.550 6 L N 0.370 121.471 121.223 -0.204 0.000 2.313 6 L HA 0.799 5.139 4.340 -0.000 0.000 0.273 6 L C 0.319 177.253 176.870 0.107 0.000 1.028 6 L CA -0.356 54.484 54.840 0.000 0.000 0.871 6 L CB 0.755 42.819 42.059 0.009 0.000 1.242 6 L HN 0.065 nan 8.230 nan 0.000 0.434 7 G N 1.649 110.612 108.800 0.271 0.000 2.576 7 G HA2 0.454 4.414 3.960 -0.000 0.000 0.290 7 G HA3 0.454 4.414 3.960 -0.000 0.000 0.290 7 G C -2.637 172.391 174.900 0.213 0.000 1.442 7 G CA -0.685 44.565 45.100 0.251 0.000 0.792 7 G HN 0.121 nan 8.290 nan 0.000 0.491 8 P HA -0.241 nan 4.420 nan 0.000 0.217 8 P C 1.663 178.983 177.300 0.034 0.000 1.158 8 P CA 1.144 64.280 63.100 0.060 0.000 0.887 8 P CB 0.180 31.897 31.700 0.028 0.000 0.792 9 R N -0.929 119.548 120.500 -0.038 0.000 2.083 9 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 9 R C 2.564 178.786 176.300 -0.130 0.000 1.137 9 R CA 1.601 57.610 56.100 -0.152 0.000 0.951 9 R CB -0.758 29.349 30.300 -0.321 0.000 0.851 9 R HN 0.157 nan 8.270 nan 0.000 0.434 10 Y N 0.818 121.164 120.300 0.076 0.000 2.224 10 Y HA -0.213 4.337 4.550 0.000 0.000 0.289 10 Y C 2.535 178.489 175.900 0.090 0.000 1.146 10 Y CA 1.905 60.069 58.100 0.105 0.000 1.182 10 Y CB -0.353 38.189 38.460 0.137 0.000 0.983 10 Y HN 0.192 nan 8.280 nan 0.000 0.524 11 R N 0.403 121.026 120.500 0.206 0.000 2.115 11 R HA -0.157 4.183 4.340 -0.000 0.000 0.226 11 R C 1.709 178.064 176.300 0.091 0.000 1.100 11 R CA 1.531 57.712 56.100 0.134 0.000 0.980 11 R CB -0.699 29.664 30.300 0.106 0.000 0.875 11 R HN 0.322 nan 8.270 nan 0.000 0.445 12 Q N 0.992 120.830 119.800 0.062 0.000 2.084 12 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 12 Q C 2.119 178.143 176.000 0.041 0.000 0.978 12 Q CA 1.790 57.612 55.803 0.030 0.000 0.844 12 Q CB -0.089 28.648 28.738 -0.001 0.000 0.898 12 Q HN 0.328 nan 8.270 nan 0.000 0.426 13 L N -0.309 120.959 121.223 0.076 0.000 2.131 13 L HA 0.052 4.392 4.340 -0.000 0.000 0.206 13 L C 2.030 179.045 176.870 0.241 0.000 1.087 13 L CA 1.351 56.270 54.840 0.131 0.000 0.767 13 L CB -0.439 41.709 42.059 0.148 0.000 0.917 13 L HN 0.142 nan 8.230 nan 0.000 0.441 14 A N 0.062 123.009 122.820 0.212 0.000 1.883 14 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 14 A C 2.400 180.079 177.584 0.158 0.000 1.186 14 A CA 2.005 54.160 52.037 0.197 0.000 0.624 14 A CB -0.641 18.446 19.000 0.145 0.000 0.822 14 A HN 0.472 nan 8.150 nan 0.000 0.444 15 R N -0.313 120.248 120.500 0.102 0.000 2.159 15 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 15 R C 1.983 178.303 176.300 0.033 0.000 1.131 15 R CA 1.586 57.724 56.100 0.062 0.000 0.982 15 R CB -0.424 29.900 30.300 0.040 0.000 0.868 15 R HN 0.739 nan 8.270 nan 0.000 0.453 16 N N -0.889 117.814 118.700 0.004 0.000 2.106 16 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 16 N C 0.674 176.096 175.510 -0.147 0.000 1.029 16 N CA 0.953 53.926 53.050 -0.129 0.000 0.848 16 N CB -0.033 38.300 38.487 -0.257 0.000 1.007 16 N HN 0.268 nan 8.380 nan 0.000 0.423 17 W N 0.387 121.698 121.300 0.018 0.000 3.388 17 W HA 0.225 4.885 4.660 -0.000 0.000 0.324 17 W C 1.441 177.977 176.519 0.028 0.000 1.250 17 W CA -0.506 56.850 57.345 0.017 0.000 1.809 17 W CB 0.146 29.605 29.460 -0.001 0.000 1.083 17 W HN -0.123 nan 8.180 nan 0.000 0.685 18 V N 1.758 121.793 119.914 0.202 0.000 2.346 18 V HA -0.150 3.970 4.120 -0.000 0.000 0.244 18 V C -0.396 175.778 176.094 0.133 0.000 1.037 18 V CA 1.732 64.121 62.300 0.148 0.000 1.029 18 V CB -1.139 30.747 31.823 0.104 0.000 0.663 18 V HN -0.067 nan 8.190 nan 0.000 0.454 19 P HA -0.129 nan 4.420 nan 0.000 0.216 19 P C 1.830 179.218 177.300 0.148 0.000 1.150 19 P CA 1.641 64.798 63.100 0.095 0.000 0.837 19 P CB -0.135 31.599 31.700 0.056 0.000 0.786 20 T N -0.879 113.803 114.554 0.213 0.000 2.708 20 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 20 T C 1.813 176.743 174.700 0.383 0.000 1.037 20 T CA 1.725 64.030 62.100 0.342 0.000 1.146 20 T CB -0.792 68.348 68.868 0.453 0.000 0.865 20 T HN 0.020 nan 8.240 nan 0.000 0.435 21 A N 0.965 123.959 122.820 0.291 0.000 1.930 21 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 21 A C 2.518 180.226 177.584 0.206 0.000 1.175 21 A CA 2.133 54.312 52.037 0.236 0.000 0.627 21 A CB -1.082 18.004 19.000 0.144 0.000 0.815 21 A HN 0.571 nan 8.150 nan 0.000 0.443 22 S N 0.492 116.285 115.700 0.155 0.000 2.389 22 S HA -0.254 4.216 4.470 -0.000 0.000 0.229 22 S C 1.885 176.545 174.600 0.100 0.000 1.048 22 S CA 2.004 60.269 58.200 0.108 0.000 1.117 22 S CB -0.851 62.399 63.200 0.084 0.000 1.020 22 S HN 0.463 nan 8.310 nan 0.000 0.430 23 L N -0.668 120.618 121.223 0.105 0.000 2.265 23 L HA -0.021 4.319 4.340 -0.000 0.000 0.215 23 L C 2.683 179.519 176.870 -0.056 0.000 1.117 23 L CA 1.099 55.949 54.840 0.017 0.000 0.782 23 L CB -0.508 41.546 42.059 -0.008 0.000 0.914 23 L HN 0.496 nan 8.230 nan 0.000 0.441 24 W N 0.525 121.836 121.300 0.018 0.000 2.476 24 W HA -0.005 4.655 4.660 -0.000 0.000 0.281 24 W C 2.138 178.656 176.519 -0.002 0.000 1.230 24 W CA 1.444 58.793 57.345 0.007 0.000 1.287 24 W CB -0.226 29.238 29.460 0.007 0.000 1.108 24 W HN 0.219 nan 8.180 nan 0.000 0.567 25 G N 0.063 108.949 108.800 0.144 0.000 2.403 25 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 25 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 25 G C 1.704 176.610 174.900 0.010 0.000 1.154 25 G CA 1.136 46.279 45.100 0.073 0.000 0.784 25 G HN 0.197 nan 8.290 nan 0.000 0.538 26 A N 0.543 123.354 122.820 -0.015 0.000 1.873 26 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 26 A C 2.611 180.136 177.584 -0.097 0.000 1.193 26 A CA 2.073 54.081 52.037 -0.049 0.000 0.629 26 A CB -0.878 18.089 19.000 -0.055 0.000 0.826 26 A HN 0.273 nan 8.150 nan 0.000 0.447 27 V N -0.208 119.597 119.914 -0.182 0.000 2.282 27 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 27 V C 2.771 178.785 176.094 -0.133 0.000 1.057 27 V CA 2.252 64.409 62.300 -0.238 0.000 1.032 27 V CB -1.458 30.079 31.823 -0.475 0.000 0.645 27 V HN 0.649 nan 8.190 nan 0.000 0.447 28 G N -1.162 107.597 108.800 -0.068 0.000 2.408 28 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.215 28 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.215 28 G C 1.714 176.613 174.900 -0.001 0.000 1.156 28 G CA 0.916 46.013 45.100 -0.005 0.000 0.793 28 G HN 0.607 nan 8.290 nan 0.000 0.535 29 A N 0.277 123.094 122.820 -0.004 0.000 1.872 29 A HA 0.169 4.489 4.320 -0.000 0.000 0.214 29 A C 2.544 180.139 177.584 0.018 0.000 1.187 29 A CA 1.573 53.612 52.037 0.002 0.000 0.614 29 A CB -0.651 18.355 19.000 0.009 0.000 0.826 29 A HN 0.206 nan 8.150 nan 0.000 0.442 30 V N 0.270 120.190 119.914 0.009 0.000 2.407 30 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 30 V C 2.767 178.897 176.094 0.060 0.000 1.055 30 V CA 1.866 64.182 62.300 0.026 0.000 1.049 30 V CB -1.458 30.352 31.823 -0.022 0.000 0.662 30 V HN 0.617 nan 8.190 nan 0.000 0.455 31 G N 0.075 108.888 108.800 0.022 0.000 2.421 31 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 31 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 31 G C 1.580 176.629 174.900 0.248 0.000 1.171 31 G CA 1.172 46.339 45.100 0.111 0.000 0.775 31 G HN 0.483 nan 8.290 nan 0.000 0.543 32 L N 0.804 122.085 121.223 0.096 0.000 2.083 32 L HA 0.030 4.370 4.340 -0.000 0.000 0.209 32 L C 2.816 179.675 176.870 -0.018 0.000 1.083 32 L CA 1.334 56.176 54.840 0.004 0.000 0.752 32 L CB -0.445 41.564 42.059 -0.084 0.000 0.899 32 L HN 0.071 nan 8.230 nan 0.000 0.433 33 V N -0.767 119.186 119.914 0.065 0.000 2.233 33 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 33 V C 2.190 178.419 176.094 0.224 0.000 1.050 33 V CA 2.380 64.768 62.300 0.146 0.000 1.010 33 V CB -1.049 30.878 31.823 0.173 0.000 0.637 33 V HN 0.832 nan 8.190 nan 0.000 0.444 34 W N 1.014 122.331 121.300 0.028 0.000 2.355 34 W HA -0.182 4.478 4.660 0.000 0.000 0.309 34 W C 2.332 178.863 176.519 0.020 0.000 1.206 34 W CA 2.002 59.366 57.345 0.031 0.000 1.284 34 W CB -0.305 29.164 29.460 0.014 0.000 1.145 34 W HN 0.173 nan 8.180 nan 0.000 0.502 35 A N -0.115 122.716 122.820 0.018 0.000 2.014 35 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 35 A C 1.895 179.340 177.584 -0.232 0.000 1.163 35 A CA 2.197 54.039 52.037 -0.325 0.000 0.652 35 A CB -1.408 17.548 19.000 -0.074 0.000 0.808 35 A HN 0.435 nan 8.150 nan 0.000 0.449 36 T N -4.217 110.260 114.554 -0.130 0.000 3.060 36 T HA 0.130 4.480 4.350 -0.000 0.000 0.249 36 T C 0.091 174.858 174.700 0.112 0.000 1.079 36 T CA 0.434 62.483 62.100 -0.086 0.000 1.013 36 T CB -0.158 68.504 68.868 -0.343 0.000 0.975 36 T HN 0.365 nan 8.240 nan 0.000 0.518 37 D N 0.960 121.412 120.400 0.086 0.000 2.803 37 D HA -0.147 4.493 4.640 -0.000 0.000 0.233 37 D C -0.965 175.539 176.300 0.340 0.000 1.182 37 D CA 0.343 54.436 54.000 0.155 0.000 0.726 37 D CB -1.361 39.478 40.800 0.066 0.000 0.987 37 D HN 0.700 nan 8.370 nan 0.000 0.412 38 W N 2.075 123.389 121.300 0.023 0.000 1.319 38 W HA -0.031 4.629 4.660 0.000 0.000 0.506 38 W C 1.780 178.321 176.519 0.035 0.000 0.626 38 W CA -0.457 56.903 57.345 0.024 0.000 2.268 38 W CB -0.095 29.381 29.460 0.027 0.000 1.536 38 W HN 0.376 nan 8.180 nan 0.000 0.199 39 R N -0.568 119.975 120.500 0.072 0.000 2.379 39 R HA -0.409 3.931 4.340 -0.000 0.000 0.183 39 R C 1.663 177.899 176.300 -0.107 0.000 0.862 39 R CA 2.439 58.493 56.100 -0.076 0.000 0.196 39 R CB -1.652 28.533 30.300 -0.193 0.000 0.592 39 R HN 0.440 nan 8.270 nan 0.000 0.225 40 L N 0.918 121.971 121.223 -0.283 0.000 2.013 40 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 40 L C 2.528 179.353 176.870 -0.075 0.000 1.073 40 L CA 2.058 56.767 54.840 -0.219 0.000 0.753 40 L CB -0.276 41.564 42.059 -0.364 0.000 0.890 40 L HN 0.450 nan 8.230 nan 0.000 0.432 41 I N -1.234 119.334 120.570 -0.003 0.000 2.277 41 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 41 I C 2.291 178.496 176.117 0.147 0.000 1.094 41 I CA 1.079 62.420 61.300 0.069 0.000 1.393 41 I CB -0.422 37.662 38.000 0.140 0.000 1.078 41 I HN 0.137 nan 8.210 nan 0.000 0.417 42 L N 0.211 121.528 121.223 0.157 0.000 2.275 42 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 42 L C 1.991 178.967 176.870 0.177 0.000 1.119 42 L CA 0.971 55.916 54.840 0.174 0.000 0.790 42 L CB -0.684 41.473 42.059 0.163 0.000 0.919 42 L HN 0.337 nan 8.230 nan 0.000 0.443 43 D N -0.355 120.146 120.400 0.169 0.000 2.203 43 D HA -0.282 4.358 4.640 -0.000 0.000 0.199 43 D C 1.895 178.341 176.300 0.243 0.000 0.997 43 D CA 1.377 55.483 54.000 0.177 0.000 0.863 43 D CB -0.080 40.824 40.800 0.174 0.000 0.928 43 D HN 0.536 nan 8.370 nan 0.000 0.458 44 W N 1.364 122.681 121.300 0.027 0.000 2.425 44 W HA -0.088 4.572 4.660 -0.000 0.000 0.277 44 W C 0.251 176.793 176.519 0.039 0.000 1.231 44 W CA 0.469 57.831 57.345 0.029 0.000 1.248 44 W CB 0.424 29.903 29.460 0.031 0.000 1.117 44 W HN -0.266 nan 8.180 nan 0.000 0.568 45 V N 2.697 122.744 119.914 0.222 0.000 2.405 45 V HA 0.084 4.204 4.120 -0.000 0.000 0.264 45 V C -1.995 174.158 176.094 0.099 0.000 1.048 45 V CA -1.425 60.965 62.300 0.149 0.000 0.966 45 V CB 0.055 31.973 31.823 0.159 0.000 1.015 45 V HN -0.187 nan 8.190 nan 0.000 0.477 46 P HA 0.164 nan 4.420 nan 0.000 0.269 46 P C 0.212 177.621 177.300 0.182 0.000 1.215 46 P CA 0.315 63.458 63.100 0.072 0.000 0.780 46 P CB 0.325 32.050 31.700 0.042 0.000 0.898 47 Y N 0.303 120.608 120.300 0.008 0.000 2.760 47 Y HA -0.346 4.204 4.550 0.000 0.000 0.484 47 Y C 1.564 177.482 175.900 0.029 0.000 1.172 47 Y CA 1.993 60.103 58.100 0.017 0.000 2.808 47 Y CB -2.120 36.352 38.460 0.020 0.000 0.948 47 Y HN 0.285 nan 8.280 nan 0.000 0.551 48 I N 2.032 122.748 120.570 0.244 0.000 2.876 48 I HA -0.111 4.059 4.170 -0.000 0.000 0.264 48 I C 0.696 176.891 176.117 0.131 0.000 1.204 48 I CA 0.942 62.361 61.300 0.200 0.000 1.485 48 I CB -0.340 37.768 38.000 0.179 0.000 1.103 48 I HN 0.343 nan 8.210 nan 0.000 0.446 49 N N 2.423 121.182 118.700 0.098 0.000 2.416 49 N HA 0.027 4.767 4.740 -0.000 0.000 0.291 49 N C 0.155 175.686 175.510 0.034 0.000 1.257 49 N CA 0.074 53.162 53.050 0.063 0.000 1.043 49 N CB 0.081 38.597 38.487 0.049 0.000 1.441 49 N HN 0.165 nan 8.380 nan 0.000 0.490 50 G N 1.817 110.642 108.800 0.041 0.000 2.603 50 G HA2 0.248 4.208 3.960 -0.000 0.000 0.324 50 G HA3 0.248 4.208 3.960 -0.000 0.000 0.324 50 G C -0.157 174.753 174.900 0.017 0.000 1.178 50 G CA -0.566 44.548 45.100 0.022 0.000 1.023 50 G HN 0.323 nan 8.290 nan 0.000 0.482 51 K N 0.000 120.403 120.400 0.004 0.000 2.780 51 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 51 K CA 0.000 56.289 56.287 0.003 0.000 0.838 51 K CB 0.000 32.501 32.500 0.001 0.000 1.064 51 K HN 0.000 nan 8.250 nan 0.000 0.543