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 3ltg_1_D DATA FIRST_RESID 2 DATA SEQUENCE FPTYKcPETF DAWYcLNDAH cFAVKIADLP VYScEcAIGF MGQRcEYKEI DATA SEQUENCE D 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.794 175.800 -0.010 0.000 0.967 2 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 2 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 3 P HA 0.502 nan 4.420 nan 0.000 0.267 3 P C -0.386 176.960 177.300 0.077 0.000 1.205 3 P CA 0.474 63.603 63.100 0.048 0.000 0.765 3 P CB 1.281 33.019 31.700 0.062 0.000 0.828 4 T N 2.308 116.912 114.554 0.083 0.000 2.876 4 T HA 0.558 4.908 4.350 0.000 0.000 0.289 4 T C -0.436 174.376 174.700 0.188 0.000 1.014 4 T CA -0.574 61.579 62.100 0.089 0.000 0.986 4 T CB 1.142 70.001 68.868 -0.015 0.000 1.021 4 T HN 0.500 nan 8.240 nan 0.000 0.458 5 Y N -0.284 120.086 120.300 0.116 0.000 2.630 5 Y HA 0.808 5.358 4.550 0.000 0.000 0.337 5 Y C -0.068 175.912 175.900 0.132 0.000 1.051 5 Y CA -1.759 56.404 58.100 0.106 0.000 1.121 5 Y CB 1.060 39.563 38.460 0.072 0.000 1.299 5 Y HN 0.526 nan 8.280 nan 0.000 0.498 6 K N 1.119 121.697 120.400 0.297 0.000 2.414 6 K HA 0.298 4.618 4.320 0.000 0.000 0.272 6 K C -1.012 175.690 176.600 0.170 0.000 0.993 6 K CA -0.153 56.246 56.287 0.188 0.000 0.964 6 K CB 0.214 32.819 32.500 0.174 0.000 0.925 6 K HN 0.820 nan 8.250 nan 0.000 0.487 7 c N 5.121 123.748 118.600 0.045 0.000 2.534 7 c HA 0.309 4.879 4.570 0.000 0.000 0.385 7 c C -2.008 172.086 174.090 0.007 0.000 1.264 7 c CA -1.512 54.802 56.329 -0.026 0.000 2.342 7 c CB -0.115 42.295 42.510 -0.168 0.000 2.564 7 c HN 0.731 nan 8.230 nan 0.000 0.603 8 P HA -0.013 nan 4.420 nan 0.000 0.264 8 P C 0.681 177.995 177.300 0.024 0.000 1.173 8 P CA 0.702 63.820 63.100 0.031 0.000 0.761 8 P CB 0.355 32.085 31.700 0.050 0.000 0.794 9 E N 0.912 121.127 120.200 0.025 0.000 2.065 9 E HA -0.272 4.078 4.350 0.000 0.000 0.201 9 E C 1.803 178.387 176.600 -0.027 0.000 1.016 9 E CA 2.160 58.556 56.400 -0.007 0.000 0.818 9 E CB -0.390 29.313 29.700 0.004 0.000 0.749 9 E HN 0.571 nan 8.360 nan 0.000 0.453 10 T N -0.416 114.144 114.554 0.010 0.000 2.699 10 T HA -0.192 4.158 4.350 0.000 0.000 0.268 10 T C 1.565 176.207 174.700 -0.097 0.000 1.036 10 T CA 1.429 63.533 62.100 0.006 0.000 1.147 10 T CB -0.278 68.567 68.868 -0.038 0.000 0.862 10 T HN 0.112 nan 8.240 nan 0.000 0.446 11 F N 1.160 121.023 119.950 -0.144 0.000 2.206 11 F HA 0.088 4.615 4.527 0.000 0.000 0.298 11 F C 2.485 178.193 175.800 -0.153 0.000 1.090 11 F CA 1.184 59.055 58.000 -0.216 0.000 1.323 11 F CB -0.354 38.263 39.000 -0.637 0.000 1.028 11 F HN 0.203 nan 8.300 nan 0.000 0.492 12 D N 0.538 120.933 120.400 -0.008 0.000 2.092 12 D HA -0.201 4.439 4.640 0.000 0.000 0.193 12 D C 2.266 178.471 176.300 -0.158 0.000 0.994 12 D CA 1.621 55.580 54.000 -0.069 0.000 0.828 12 D CB -0.348 40.414 40.800 -0.062 0.000 0.963 12 D HN 0.180 nan 8.370 nan 0.000 0.450 13 A N -0.617 122.015 122.820 -0.314 0.000 1.877 13 A HA -0.126 4.194 4.320 0.000 0.000 0.216 13 A C 1.949 179.104 177.584 -0.716 0.000 1.186 13 A CA 1.614 53.221 52.037 -0.716 0.000 0.620 13 A CB -0.981 17.322 19.000 -1.161 0.000 0.822 13 A HN 0.510 nan 8.150 nan 0.000 0.443 14 W N -4.259 117.015 121.300 -0.043 0.000 2.871 14 W HA 0.278 4.938 4.660 0.000 0.000 0.340 14 W C 1.615 178.121 176.519 -0.021 0.000 1.058 14 W CA -0.282 57.026 57.345 -0.061 0.000 1.633 14 W CB 0.052 29.446 29.460 -0.109 0.000 1.067 14 W HN 0.380 nan 8.180 nan 0.000 0.554 15 Y N 0.911 121.238 120.300 0.045 0.000 2.153 15 Y HA 0.055 4.605 4.550 0.000 0.000 0.289 15 Y C 1.173 177.089 175.900 0.027 0.000 1.127 15 Y CA 0.414 58.548 58.100 0.058 0.000 1.131 15 Y CB -0.545 38.020 38.460 0.175 0.000 0.995 15 Y HN -0.312 nan 8.280 nan 0.000 0.505 16 c N 3.177 121.755 118.600 -0.038 0.000 2.415 16 c HA 0.438 5.008 4.570 0.000 0.000 0.369 16 c C 0.074 174.083 174.090 -0.136 0.000 1.279 16 c CA -1.154 55.079 56.329 -0.160 0.000 1.886 16 c CB -1.348 41.102 42.510 -0.099 0.000 2.468 16 c HN 0.257 nan 8.230 nan 0.000 0.553 17 L N 4.768 125.882 121.223 -0.181 0.000 2.387 17 L HA 0.496 4.836 4.340 0.000 0.000 0.266 17 L C 0.663 177.377 176.870 -0.260 0.000 1.059 17 L CA -0.461 54.276 54.840 -0.172 0.000 0.801 17 L CB 0.347 42.307 42.059 -0.165 0.000 1.223 17 L HN 0.704 nan 8.230 nan 0.000 0.456 18 N N 1.253 119.777 118.700 -0.294 0.000 2.776 18 N HA -0.220 4.520 4.740 0.000 0.000 0.249 18 N C -0.289 174.958 175.510 -0.437 0.000 1.111 18 N CA 1.147 53.889 53.050 -0.513 0.000 0.711 18 N CB -1.132 36.667 38.487 -1.146 0.000 1.065 18 N HN 0.897 nan 8.380 nan 0.000 0.556 19 D N -2.355 117.907 120.400 -0.232 0.000 2.873 19 D HA -0.140 4.500 4.640 0.000 0.000 0.228 19 D C 0.220 176.460 176.300 -0.101 0.000 1.122 19 D CA 1.173 55.088 54.000 -0.142 0.000 0.758 19 D CB -1.142 39.582 40.800 -0.126 0.000 1.094 19 D HN 0.737 nan 8.370 nan 0.000 0.434 20 A N 0.291 123.054 122.820 -0.095 0.000 2.252 20 A HA 0.643 4.963 4.320 0.000 0.000 0.305 20 A C 0.019 177.642 177.584 0.065 0.000 1.097 20 A CA -0.199 51.829 52.037 -0.015 0.000 0.849 20 A CB 0.889 19.862 19.000 -0.045 0.000 1.142 20 A HN 0.439 nan 8.150 nan 0.000 0.499 21 H N -1.113 117.970 119.070 0.021 0.000 2.495 21 H HA 0.483 5.039 4.556 0.000 0.000 0.348 21 H C -0.718 174.662 175.328 0.086 0.000 1.113 21 H CA -0.574 55.502 56.048 0.046 0.000 1.195 21 H CB 1.305 31.104 29.762 0.063 0.000 1.521 21 H HN 0.742 nan 8.280 nan 0.000 0.509 22 c N 7.601 125.884 118.600 -0.529 0.000 2.435 22 c HA 0.570 5.140 4.570 0.000 0.000 0.375 22 c C -0.706 173.052 174.090 -0.554 0.000 1.281 22 c CA -0.422 55.665 56.329 -0.404 0.000 1.963 22 c CB -2.245 40.147 42.510 -0.197 0.000 2.490 22 c HN 0.664 nan 8.230 nan 0.000 0.557 23 F N 4.099 123.873 119.950 -0.292 0.000 2.593 23 F HA 0.864 5.391 4.527 0.000 0.000 0.320 23 F C -0.355 175.333 175.800 -0.186 0.000 1.060 23 F CA -1.139 56.733 58.000 -0.214 0.000 0.940 23 F CB 1.105 40.041 39.000 -0.107 0.000 1.268 23 F HN 0.721 nan 8.300 nan 0.000 0.475 24 A N 2.041 124.789 122.820 -0.120 0.000 2.371 24 A HA 0.808 5.128 4.320 0.000 0.000 0.311 24 A C -1.080 176.144 177.584 -0.600 0.000 1.068 24 A CA -0.419 51.333 52.037 -0.474 0.000 0.744 24 A CB 1.349 19.924 19.000 -0.709 0.000 1.239 24 A HN 1.783 nan 8.150 nan 0.000 0.435 25 V N -0.356 119.349 119.914 -0.348 0.000 2.769 25 V HA 0.741 4.861 4.120 0.000 0.000 0.312 25 V C -0.487 175.580 176.094 -0.045 0.000 1.061 25 V CA -0.977 61.251 62.300 -0.121 0.000 0.931 25 V CB 1.717 33.560 31.823 0.033 0.000 1.010 25 V HN 0.863 nan 8.190 nan 0.000 0.433 26 K N 3.731 124.232 120.400 0.168 0.000 2.263 26 K HA 0.718 5.038 4.320 0.000 0.000 0.272 26 K C -0.765 175.857 176.600 0.036 0.000 1.033 26 K CA -0.630 55.718 56.287 0.102 0.000 0.884 26 K CB 1.235 33.823 32.500 0.147 0.000 1.107 26 K HN 0.931 nan 8.250 nan 0.000 0.460 27 I N 1.079 121.642 120.570 -0.012 0.000 2.466 27 I HA 0.552 4.722 4.170 0.000 0.000 0.289 27 I C -0.280 175.826 176.117 -0.018 0.000 1.026 27 I CA -0.426 60.868 61.300 -0.010 0.000 1.078 27 I CB 1.958 39.949 38.000 -0.014 0.000 1.249 27 I HN 0.752 nan 8.210 nan 0.000 0.429 28 A N 3.471 126.285 122.820 -0.010 0.000 2.519 28 A HA 0.006 4.326 4.320 0.000 0.000 0.297 28 A C 1.016 178.591 177.584 -0.016 0.000 1.472 28 A CA 1.945 53.975 52.037 -0.012 0.000 0.739 28 A CB -2.507 16.485 19.000 -0.013 0.000 1.096 28 A HN 2.503 nan 8.150 nan 0.000 0.414 29 D N -2.425 117.968 120.400 -0.012 0.000 2.955 29 D HA -0.138 4.502 4.640 0.000 0.000 0.226 29 D C 0.084 176.369 176.300 -0.024 0.000 1.178 29 D CA 1.900 55.891 54.000 -0.015 0.000 0.808 29 D CB -2.070 38.722 40.800 -0.014 0.000 1.099 29 D HN 1.695 nan 8.370 nan 0.000 0.421 30 L N -1.046 120.155 121.223 -0.036 0.000 2.365 30 L HA 0.637 4.978 4.340 0.000 0.000 0.273 30 L C -2.292 174.506 176.870 -0.120 0.000 1.000 30 L CA -2.070 52.728 54.840 -0.070 0.000 0.819 30 L CB 2.552 44.566 42.059 -0.075 0.000 1.284 30 L HN -0.018 nan 8.230 nan 0.000 0.418 31 P HA 0.165 nan 4.420 nan 0.000 0.287 31 P C -0.869 176.008 177.300 -0.704 0.000 1.294 31 P CA -0.247 62.615 63.100 -0.398 0.000 0.776 31 P CB 1.541 32.997 31.700 -0.406 0.000 0.889 32 V N 6.026 125.552 119.914 -0.646 0.000 2.384 32 V HA 0.274 4.394 4.120 0.000 0.000 0.287 32 V C -0.379 175.261 176.094 -0.757 0.000 1.020 32 V CA -0.538 61.402 62.300 -0.601 0.000 0.850 32 V CB 0.559 32.216 31.823 -0.277 0.000 0.987 32 V HN 0.392 nan 8.190 nan 0.000 0.436 33 Y N 2.964 122.992 120.300 -0.452 0.000 2.353 33 Y HA 0.607 5.157 4.550 0.000 0.000 0.340 33 Y C 0.809 176.444 175.900 -0.441 0.000 0.972 33 Y CA -0.216 57.538 58.100 -0.575 0.000 1.157 33 Y CB 1.548 39.465 38.460 -0.906 0.000 1.157 33 Y HN 0.619 nan 8.280 nan 0.000 0.495 34 S N 1.431 116.826 115.700 -0.509 0.000 2.745 34 S HA 0.733 5.204 4.470 0.000 0.000 0.306 34 S C -1.186 172.902 174.600 -0.854 0.000 1.137 34 S CA -0.702 57.170 58.200 -0.547 0.000 0.900 34 S CB 1.798 64.647 63.200 -0.586 0.000 1.176 34 S HN 0.604 nan 8.310 nan 0.000 0.520 35 c N 1.174 119.500 118.600 -0.457 0.000 2.698 35 c HA 0.553 5.123 4.570 0.000 0.000 0.309 35 c C -0.243 173.945 174.090 0.163 0.000 1.186 35 c CA -0.710 55.514 56.329 -0.175 0.000 1.474 35 c CB 1.262 43.730 42.510 -0.070 0.000 2.020 35 c HN 0.999 nan 8.230 nan 0.000 0.474 36 E N 1.638 122.014 120.200 0.293 0.000 2.044 36 E HA 0.335 4.685 4.350 0.000 0.000 0.282 36 E C -0.499 176.206 176.600 0.174 0.000 1.031 36 E CA -0.246 56.331 56.400 0.296 0.000 0.824 36 E CB 0.389 30.300 29.700 0.351 0.000 1.076 36 E HN 0.738 nan 8.360 nan 0.000 0.395 37 c N 4.047 122.733 118.600 0.144 0.000 2.652 37 c HA 0.435 5.005 4.570 0.000 0.000 0.412 37 c C 0.876 175.036 174.090 0.117 0.000 1.294 37 c CA -0.443 55.956 56.329 0.117 0.000 2.127 37 c CB -0.119 42.482 42.510 0.152 0.000 2.691 37 c HN 0.849 nan 8.230 nan 0.000 0.615 38 A N 3.658 126.531 122.820 0.088 0.000 2.351 38 A HA 0.476 4.796 4.320 0.000 0.000 0.257 38 A C 0.249 177.960 177.584 0.213 0.000 1.087 38 A CA -0.384 51.714 52.037 0.102 0.000 0.798 38 A CB 0.093 19.099 19.000 0.010 0.000 1.033 38 A HN 0.839 nan 8.150 nan 0.000 0.488 39 I N 1.183 121.852 120.570 0.166 0.000 3.015 39 I HA -0.002 4.168 4.170 0.000 0.000 0.309 39 I C 1.520 177.772 176.117 0.225 0.000 1.229 39 I CA 2.086 63.480 61.300 0.156 0.000 1.430 39 I CB -0.435 37.625 38.000 0.099 0.000 1.347 39 I HN 1.085 nan 8.210 nan 0.000 0.544 40 G N 5.090 113.965 108.800 0.125 0.000 2.176 40 G HA2 -0.256 3.704 3.960 0.000 0.000 0.232 40 G HA3 -0.256 3.704 3.960 0.000 0.000 0.232 40 G C -0.181 174.573 174.900 -0.242 0.000 0.986 40 G CA -0.551 44.521 45.100 -0.047 0.000 0.643 40 G HN 0.463 nan 8.290 nan 0.000 0.522 41 F N 0.027 119.998 119.950 0.036 0.000 2.561 41 F HA 0.908 5.435 4.527 0.000 0.000 0.321 41 F C 0.364 176.197 175.800 0.055 0.000 1.065 41 F CA -0.665 57.360 58.000 0.042 0.000 0.934 41 F CB 2.055 41.066 39.000 0.019 0.000 1.215 41 F HN 0.272 nan 8.300 nan 0.000 0.471 42 M N 0.653 120.406 119.600 0.256 0.000 2.773 42 M HA 0.953 5.433 4.480 0.000 0.000 0.270 42 M C -0.531 175.916 176.300 0.245 0.000 1.238 42 M CA -0.645 54.773 55.300 0.196 0.000 0.832 42 M CB 1.928 34.611 32.600 0.137 0.000 1.672 42 M HN 1.099 nan 8.290 nan 0.000 0.480 43 G N -0.025 108.905 108.800 0.216 0.000 2.408 43 G HA2 0.010 3.970 3.960 0.000 0.000 0.682 43 G HA3 0.010 3.970 3.960 0.000 0.000 0.682 43 G C -0.504 174.475 174.900 0.132 0.000 1.303 43 G CA 0.054 45.315 45.100 0.269 0.000 0.966 43 G HN 1.239 nan 8.290 nan 0.000 0.560 44 Q N -0.516 119.348 119.800 0.106 0.000 2.049 44 Q HA 0.084 4.424 4.340 0.000 0.000 0.198 44 Q C 2.112 178.074 176.000 -0.062 0.000 0.971 44 Q CA 1.378 57.209 55.803 0.047 0.000 0.833 44 Q CB -0.010 28.773 28.738 0.075 0.000 0.896 44 Q HN 0.548 nan 8.270 nan 0.000 0.434 45 R N -0.837 119.564 120.500 -0.164 0.000 2.449 45 R HA 0.198 4.539 4.340 0.000 0.000 0.262 45 R C 0.027 176.204 176.300 -0.206 0.000 1.006 45 R CA 0.135 56.037 56.100 -0.330 0.000 1.104 45 R CB -0.127 29.893 30.300 -0.468 0.000 1.206 45 R HN 0.282 nan 8.270 nan 0.000 0.538 46 c N 2.449 120.998 118.600 -0.086 0.000 4.454 46 c HA -0.100 4.470 4.570 0.000 0.000 0.298 46 c C 1.848 175.934 174.090 -0.006 0.000 1.384 46 c CA 1.105 57.431 56.329 -0.004 0.000 2.002 46 c CB -1.536 40.947 42.510 -0.045 0.000 1.249 46 c HN 0.655 nan 8.230 nan 0.000 0.783 47 E N -1.043 119.068 120.200 -0.148 0.000 2.400 47 E HA 0.023 4.373 4.350 0.000 0.000 0.195 47 E C 0.125 176.563 176.600 -0.270 0.000 1.012 47 E CA 0.737 56.953 56.400 -0.306 0.000 0.875 47 E CB 0.068 29.429 29.700 -0.565 0.000 0.859 47 E HN 0.795 nan 8.360 nan 0.000 0.498 48 Y N 1.388 121.786 120.300 0.164 0.000 2.387 48 Y HA 0.397 4.947 4.550 0.000 0.000 0.336 48 Y C 0.472 176.362 175.900 -0.017 0.000 1.067 48 Y CA -1.083 57.063 58.100 0.076 0.000 1.114 48 Y CB 1.522 40.002 38.460 0.033 0.000 1.208 48 Y HN -0.349 nan 8.280 nan 0.000 0.458 49 K N 2.610 123.014 120.400 0.007 0.000 2.276 49 K HA 0.146 4.466 4.320 0.000 0.000 0.283 49 K C -0.475 176.043 176.600 -0.137 0.000 1.044 49 K CA -0.495 55.618 56.287 -0.290 0.000 0.944 49 K CB 0.761 33.059 32.500 -0.337 0.000 1.012 49 K HN 0.651 nan 8.250 nan 0.000 0.472 50 E N 2.630 122.734 120.200 -0.161 0.000 2.414 50 E HA 0.022 4.372 4.350 0.000 0.000 0.263 50 E C -0.250 176.307 176.600 -0.071 0.000 1.000 50 E CA 0.253 56.609 56.400 -0.073 0.000 0.914 50 E CB 0.600 30.267 29.700 -0.054 0.000 0.948 50 E HN 0.342 nan 8.360 nan 0.000 0.444 51 I N 2.629 123.173 120.570 -0.043 0.000 2.354 51 I HA 0.131 4.301 4.170 0.000 0.000 0.292 51 I C 0.472 176.573 176.117 -0.028 0.000 0.989 51 I CA -0.804 60.473 61.300 -0.038 0.000 1.188 51 I CB 1.200 39.180 38.000 -0.033 0.000 1.342 51 I HN 0.473 nan 8.210 nan 0.000 0.457 52 D N 0.000 120.384 120.400 -0.026 0.000 6.856 52 D HA 0.000 4.640 4.640 0.000 0.000 0.175 52 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 52 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 52 D HN 0.000 nan 8.370 nan 0.000 0.683