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 1l2w_1_L DATA FIRST_RESID 24 DATA SEQUENCE GEMSGRSVSQ QTSDQYANNL AGRTESPQGS SLASRIIERL SSVAHSVIGF DATA SEQUENCE IQRMF 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 24 G C 0.000 174.902 174.900 0.003 0.000 0.946 24 G CA 0.000 45.101 45.100 0.002 0.000 0.502 25 E N -0.055 120.147 120.200 0.003 0.000 2.445 25 E HA 0.747 5.096 4.350 -0.002 0.000 0.273 25 E C -1.197 175.405 176.600 0.003 0.000 0.961 25 E CA -1.138 55.264 56.400 0.003 0.000 0.807 25 E CB 2.039 31.740 29.700 0.003 0.000 1.362 25 E HN 0.076 nan 8.360 nan 0.000 0.453 26 M N 2.447 122.049 119.600 0.003 0.000 2.542 26 M HA 0.186 4.665 4.480 -0.002 0.000 0.273 26 M C -1.317 174.985 176.300 0.003 0.000 1.296 26 M CA 0.032 55.334 55.300 0.003 0.000 0.631 26 M CB 0.251 32.854 32.600 0.004 0.000 1.747 26 M HN 0.496 nan 8.290 nan 0.000 0.378 27 S N 1.828 117.530 115.700 0.003 0.000 3.766 27 S HA -0.110 4.359 4.470 -0.002 0.000 0.416 27 S C 0.675 175.277 174.600 0.003 0.000 0.902 27 S CA 1.143 59.344 58.200 0.003 0.000 1.283 27 S CB -1.793 61.408 63.200 0.003 0.000 0.891 27 S HN 1.563 nan 8.310 nan 0.000 0.556 28 G N 0.608 109.410 108.800 0.003 0.000 2.256 28 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.272 28 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.272 28 G C -0.279 174.623 174.900 0.003 0.000 1.076 28 G CA 0.327 45.428 45.100 0.003 0.000 0.882 28 G HN 0.834 nan 8.290 nan 0.000 0.497 29 R N -0.418 120.084 120.500 0.003 0.000 2.522 29 R HA 0.545 4.884 4.340 -0.002 0.000 0.283 29 R C -0.142 176.160 176.300 0.004 0.000 1.074 29 R CA -0.371 55.731 56.100 0.004 0.000 0.925 29 R CB 1.712 32.014 30.300 0.004 0.000 1.205 29 R HN 0.293 nan 8.270 nan 0.000 0.436 30 S N 1.857 117.559 115.700 0.004 0.000 2.531 30 S HA 0.270 4.739 4.470 -0.002 0.000 0.279 30 S C -0.139 174.464 174.600 0.004 0.000 1.305 30 S CA -0.354 57.848 58.200 0.004 0.000 1.058 30 S CB 0.518 63.720 63.200 0.004 0.000 0.899 30 S HN 0.319 nan 8.310 nan 0.000 0.493 31 V N 5.505 125.422 119.914 0.004 0.000 2.448 31 V HA 0.672 4.791 4.120 -0.002 0.000 0.295 31 V C -0.145 175.951 176.094 0.004 0.000 1.025 31 V CA -0.498 61.804 62.300 0.004 0.000 0.859 31 V CB 1.466 33.291 31.823 0.004 0.000 0.988 31 V HN 1.013 nan 8.190 nan 0.000 0.431 32 S N 3.634 119.337 115.700 0.005 0.000 2.564 32 S HA 0.643 5.112 4.470 -0.002 0.000 0.274 32 S C -0.951 173.652 174.600 0.005 0.000 1.124 32 S CA -0.836 57.367 58.200 0.005 0.000 0.869 32 S CB 1.970 65.173 63.200 0.005 0.000 1.105 32 S HN 0.706 nan 8.310 nan 0.000 0.472 33 Q N 0.767 120.570 119.800 0.005 0.000 2.259 33 Q HA 0.459 4.798 4.340 -0.002 0.000 0.249 33 Q C -0.831 175.173 176.000 0.006 0.000 0.914 33 Q CA -0.334 55.472 55.803 0.005 0.000 0.904 33 Q CB 0.974 29.714 28.738 0.004 0.000 1.213 33 Q HN 0.767 nan 8.270 nan 0.000 0.428 34 Q N 1.807 121.611 119.800 0.007 0.000 2.331 34 Q HA 0.324 4.663 4.340 -0.002 0.000 0.272 34 Q C -1.378 174.628 176.000 0.009 0.000 1.062 34 Q CA -0.653 55.155 55.803 0.009 0.000 0.806 34 Q CB 2.226 30.970 28.738 0.011 0.000 1.312 34 Q HN 0.684 nan 8.270 nan 0.000 0.431 35 T N 2.408 116.968 114.554 0.009 0.000 2.834 35 T HA 0.144 4.493 4.350 -0.002 0.000 0.298 35 T C -0.140 174.567 174.700 0.012 0.000 0.966 35 T CA 0.149 62.254 62.100 0.009 0.000 1.141 35 T CB 0.680 69.553 68.868 0.009 0.000 0.905 35 T HN 0.481 nan 8.240 nan 0.000 0.535 36 S N 3.263 118.969 115.700 0.010 0.000 2.549 36 S HA 0.195 4.663 4.470 -0.002 0.000 0.279 36 S C 0.506 175.117 174.600 0.018 0.000 1.321 36 S CA -0.912 57.295 58.200 0.012 0.000 1.054 36 S CB 0.352 63.553 63.200 0.001 0.000 0.899 36 S HN 0.831 nan 8.310 nan 0.000 0.497 37 D N 1.152 121.572 120.400 0.033 0.000 2.451 37 D HA 0.120 4.759 4.640 -0.002 0.000 0.259 37 D C 1.107 177.434 176.300 0.046 0.000 1.201 37 D CA -0.594 53.433 54.000 0.045 0.000 1.028 37 D CB 0.212 41.051 40.800 0.066 0.000 1.095 37 D HN 0.499 nan 8.370 nan 0.000 0.539 38 Q N -1.153 118.682 119.800 0.057 0.000 2.096 38 Q HA -0.266 4.073 4.340 -0.002 0.000 0.204 38 Q C 1.714 177.757 176.000 0.072 0.000 0.982 38 Q CA 1.282 57.118 55.803 0.054 0.000 0.850 38 Q CB -0.335 28.439 28.738 0.059 0.000 0.901 38 Q HN 0.663 nan 8.270 nan 0.000 0.422 39 Y N 0.191 120.492 120.300 0.001 0.000 2.181 39 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 39 Y C 1.980 177.881 175.900 0.002 0.000 1.146 39 Y CA 1.476 59.577 58.100 0.001 0.000 1.164 39 Y CB -0.546 37.914 38.460 0.001 0.000 0.982 39 Y HN 0.208 nan 8.280 nan 0.000 0.515 40 A N 0.558 123.307 122.820 -0.117 0.000 1.873 40 A HA -0.198 4.121 4.320 -0.002 0.000 0.215 40 A C 2.178 179.660 177.584 -0.170 0.000 1.186 40 A CA 1.740 53.668 52.037 -0.182 0.000 0.616 40 A CB -0.828 18.152 19.000 -0.033 0.000 0.823 40 A HN 0.595 nan 8.150 nan 0.000 0.442 41 N N 0.004 118.648 118.700 -0.094 0.000 2.120 41 N HA -0.188 4.551 4.740 -0.002 0.000 0.188 41 N C 1.687 177.140 175.510 -0.094 0.000 1.024 41 N CA 1.743 54.750 53.050 -0.071 0.000 0.852 41 N CB -0.428 38.038 38.487 -0.034 0.000 1.003 41 N HN 0.664 nan 8.380 nan 0.000 0.424 42 N N 0.799 119.428 118.700 -0.118 0.000 2.171 42 N HA -0.080 4.659 4.740 -0.002 0.000 0.184 42 N C 1.673 177.085 175.510 -0.164 0.000 1.021 42 N CA 0.399 53.383 53.050 -0.111 0.000 0.854 42 N CB -0.202 38.243 38.487 -0.071 0.000 0.994 42 N HN 0.045 nan 8.380 nan 0.000 0.426 43 L N 0.493 121.531 121.223 -0.308 0.000 2.093 43 L HA 0.145 4.484 4.340 -0.002 0.000 0.208 43 L C 2.053 178.822 176.870 -0.168 0.000 1.085 43 L CA 1.664 56.325 54.840 -0.298 0.000 0.755 43 L CB -1.026 40.719 42.059 -0.524 0.000 0.904 43 L HN 0.226 nan 8.230 nan 0.000 0.435 44 A N -0.684 122.047 122.820 -0.149 0.000 1.978 44 A HA -0.073 4.246 4.320 -0.002 0.000 0.220 44 A C 2.078 179.624 177.584 -0.063 0.000 1.170 44 A CA 1.485 53.468 52.037 -0.090 0.000 0.636 44 A CB -1.246 17.710 19.000 -0.074 0.000 0.810 44 A HN 0.523 nan 8.150 nan 0.000 0.448 45 G N -1.340 107.422 108.800 -0.063 0.000 3.337 45 G HA2 0.237 4.196 3.960 -0.002 0.000 0.246 45 G HA3 0.237 4.196 3.960 -0.002 0.000 0.246 45 G C 0.581 175.459 174.900 -0.037 0.000 1.131 45 G CA -0.199 44.876 45.100 -0.042 0.000 0.773 45 G HN 0.515 nan 8.290 nan 0.000 0.544 46 R N 1.535 122.007 120.500 -0.046 0.000 2.494 46 R HA 0.180 4.519 4.340 -0.002 0.000 0.291 46 R C 0.041 176.329 176.300 -0.020 0.000 0.953 46 R CA 0.962 57.041 56.100 -0.034 0.000 1.098 46 R CB 0.121 30.399 30.300 -0.037 0.000 0.911 46 R HN 0.236 nan 8.270 nan 0.000 0.407 47 T N 0.520 115.066 114.554 -0.014 0.000 2.916 47 T HA 0.447 4.796 4.350 -0.002 0.000 0.292 47 T C -0.738 173.959 174.700 -0.004 0.000 1.064 47 T CA -0.991 61.104 62.100 -0.008 0.000 1.011 47 T CB 2.046 70.909 68.868 -0.007 0.000 1.152 47 T HN 0.644 nan 8.240 nan 0.000 0.510 48 E N 0.859 121.058 120.200 -0.002 0.000 2.263 48 E HA 0.475 4.824 4.350 -0.002 0.000 0.268 48 E C -0.584 176.017 176.600 0.001 0.000 0.884 48 E CA -0.782 55.618 56.400 0.000 0.000 0.766 48 E CB 1.815 31.516 29.700 0.001 0.000 1.196 48 E HN 0.887 nan 8.360 nan 0.000 0.416 49 S N 3.537 119.238 115.700 0.001 0.000 2.549 49 S HA 0.253 4.722 4.470 -0.002 0.000 0.286 49 S C -2.028 172.573 174.600 0.002 0.000 1.314 49 S CA -1.074 57.127 58.200 0.001 0.000 1.062 49 S CB 0.257 63.458 63.200 0.002 0.000 0.865 49 S HN 0.299 nan 8.310 nan 0.000 0.498 50 P HA 0.253 nan 4.420 nan 0.000 0.273 50 P C -0.605 176.696 177.300 0.002 0.000 1.250 50 P CA -0.561 62.540 63.100 0.002 0.000 0.793 50 P CB 0.384 32.084 31.700 0.001 0.000 1.011 51 Q N 0.023 119.825 119.800 0.003 0.000 2.306 51 Q HA 0.536 4.875 4.340 -0.002 0.000 0.265 51 Q C 0.109 176.111 176.000 0.002 0.000 1.022 51 Q CA -0.917 54.888 55.803 0.003 0.000 0.853 51 Q CB 1.307 30.047 28.738 0.003 0.000 1.327 51 Q HN 0.624 nan 8.270 nan 0.000 0.449 52 G N 1.270 110.071 108.800 0.002 0.000 2.699 52 G HA2 0.125 4.084 3.960 -0.002 0.000 0.246 52 G HA3 0.125 4.084 3.960 -0.002 0.000 0.246 52 G C -0.080 174.821 174.900 0.002 0.000 1.219 52 G CA 0.021 45.122 45.100 0.002 0.000 0.866 52 G HN 0.717 nan 8.290 nan 0.000 0.572 53 S N -1.439 114.263 115.700 0.002 0.000 2.589 53 S HA 0.424 4.893 4.470 -0.002 0.000 0.265 53 S C 0.997 175.599 174.600 0.002 0.000 1.342 53 S CA 0.477 58.679 58.200 0.002 0.000 1.005 53 S CB 1.507 64.708 63.200 0.002 0.000 0.909 53 S HN 1.606 nan 8.310 nan 0.000 0.555 54 S N 0.280 115.981 115.700 0.003 0.000 2.389 54 S HA 0.040 4.509 4.470 -0.002 0.000 0.261 54 S C 0.891 175.492 174.600 0.003 0.000 0.992 54 S CA 0.100 58.302 58.200 0.003 0.000 1.497 54 S CB -0.767 62.435 63.200 0.003 0.000 1.217 54 S HN 0.503 nan 8.310 nan 0.000 0.633 55 L N 3.006 124.231 121.223 0.003 0.000 2.056 55 L HA 0.392 4.731 4.340 -0.002 0.000 0.207 55 L C 2.677 179.548 176.870 0.003 0.000 1.078 55 L CA 2.212 57.054 54.840 0.003 0.000 0.749 55 L CB -0.981 41.080 42.059 0.003 0.000 0.901 55 L HN 0.503 nan 8.230 nan 0.000 0.433 56 A N -1.339 121.482 122.820 0.002 0.000 2.019 56 A HA -0.126 4.193 4.320 -0.002 0.000 0.219 56 A C 1.882 179.467 177.584 0.002 0.000 1.164 56 A CA 1.387 53.425 52.037 0.002 0.000 0.644 56 A CB -0.848 18.153 19.000 0.002 0.000 0.805 56 A HN 0.573 nan 8.150 nan 0.000 0.449 57 S N -0.602 115.099 115.700 0.002 0.000 2.704 57 S HA 0.585 5.054 4.470 -0.002 0.000 0.241 57 S C 0.097 174.699 174.600 0.002 0.000 1.264 57 S CA -0.714 57.487 58.200 0.002 0.000 1.236 57 S CB -0.171 63.030 63.200 0.002 0.000 0.928 57 S HN 0.456 nan 8.310 nan 0.000 0.492 58 R N 0.041 120.542 120.500 0.003 0.000 2.707 58 R HA 0.473 4.812 4.340 -0.002 0.000 0.272 58 R C -1.083 175.218 176.300 0.003 0.000 1.011 58 R CA -0.809 55.292 56.100 0.003 0.000 0.893 58 R CB 1.410 31.712 30.300 0.003 0.000 1.233 58 R HN 0.326 nan 8.270 nan 0.000 0.464 59 I N 3.713 124.285 120.570 0.003 0.000 2.483 59 I HA 0.126 4.295 4.170 -0.002 0.000 0.291 59 I C -0.094 176.025 176.117 0.004 0.000 1.112 59 I CA 0.481 61.783 61.300 0.003 0.000 1.350 59 I CB 0.008 38.010 38.000 0.004 0.000 1.419 59 I HN 0.272 nan 8.210 nan 0.000 0.523 60 I N 7.202 127.774 120.570 0.004 0.000 2.377 60 I HA 0.389 4.557 4.170 -0.002 0.000 0.293 60 I C -0.100 176.019 176.117 0.004 0.000 0.987 60 I CA -0.428 60.874 61.300 0.004 0.000 1.185 60 I CB 1.352 39.354 38.000 0.004 0.000 1.341 60 I HN 0.578 nan 8.210 nan 0.000 0.455 61 E N 4.730 124.933 120.200 0.005 0.000 2.356 61 E HA 0.371 4.720 4.350 -0.002 0.000 0.275 61 E C -1.000 175.603 176.600 0.005 0.000 0.904 61 E CA -1.087 55.316 56.400 0.005 0.000 0.757 61 E CB 2.736 32.439 29.700 0.005 0.000 1.232 61 E HN 0.424 nan 8.360 nan 0.000 0.442 62 R N 3.102 123.604 120.500 0.004 0.000 2.296 62 R HA 0.184 4.523 4.340 -0.002 0.000 0.323 62 R C -0.318 175.986 176.300 0.006 0.000 1.067 62 R CA -0.344 55.758 56.100 0.004 0.000 0.946 62 R CB 0.251 30.552 30.300 0.002 0.000 0.991 62 R HN 0.558 nan 8.270 nan 0.000 0.448 63 L N 4.237 125.464 121.223 0.008 0.000 2.640 63 L HA -0.124 4.215 4.340 -0.002 0.000 0.280 63 L C 1.531 178.406 176.870 0.009 0.000 1.229 63 L CA 0.368 55.214 54.840 0.010 0.000 0.919 63 L CB 0.808 42.876 42.059 0.015 0.000 1.168 63 L HN 0.880 nan 8.230 nan 0.000 0.496 64 S N 0.144 115.850 115.700 0.009 0.000 2.478 64 S HA 0.066 4.534 4.470 -0.002 0.000 0.222 64 S C 0.576 175.181 174.600 0.009 0.000 1.008 64 S CA 0.180 58.384 58.200 0.008 0.000 0.928 64 S CB 0.241 63.446 63.200 0.007 0.000 0.781 64 S HN 0.721 nan 8.310 nan 0.000 0.518 65 S N -0.408 115.299 115.700 0.012 0.000 2.625 65 S HA 0.739 5.208 4.470 -0.002 0.000 0.271 65 S C -1.280 173.332 174.600 0.019 0.000 1.161 65 S CA -0.853 57.355 58.200 0.013 0.000 0.820 65 S CB 1.567 64.775 63.200 0.013 0.000 1.137 65 S HN 0.170 nan 8.310 nan 0.000 0.470 66 V N 1.347 121.273 119.914 0.020 0.000 2.555 66 V HA 0.815 4.934 4.120 -0.002 0.000 0.302 66 V C 0.903 177.017 176.094 0.034 0.000 1.038 66 V CA -0.399 61.920 62.300 0.031 0.000 0.887 66 V CB 1.155 32.999 31.823 0.034 0.000 0.991 66 V HN 1.333 nan 8.190 nan 0.000 0.434 67 A N 2.369 125.219 122.820 0.050 0.000 2.433 67 A HA 0.124 4.443 4.320 -0.002 0.000 0.250 67 A C 1.270 178.907 177.584 0.089 0.000 1.113 67 A CA 0.391 52.469 52.037 0.069 0.000 0.794 67 A CB -0.151 18.889 19.000 0.068 0.000 1.067 67 A HN 1.032 nan 8.150 nan 0.000 0.510 68 H N 0.454 119.541 119.070 0.028 0.000 2.307 68 H HA -0.098 4.457 4.556 -0.002 0.000 0.303 68 H C 2.348 177.700 175.328 0.039 0.000 1.073 68 H CA 2.382 58.449 56.048 0.030 0.000 1.338 68 H CB -0.304 29.470 29.762 0.020 0.000 1.389 68 H HN 0.752 nan 8.280 nan 0.000 0.503 69 S N -0.038 115.812 115.700 0.249 0.000 2.469 69 S HA -0.057 4.412 4.470 -0.002 0.000 0.238 69 S C 2.192 176.879 174.600 0.146 0.000 0.998 69 S CA 1.085 59.384 58.200 0.165 0.000 0.957 69 S CB -0.670 62.568 63.200 0.062 0.000 0.764 69 S HN 0.161 nan 8.310 nan 0.000 0.514 70 V N 1.723 121.720 119.914 0.139 0.000 2.535 70 V HA 0.032 4.151 4.120 -0.002 0.000 0.246 70 V C 2.354 178.560 176.094 0.188 0.000 1.045 70 V CA 1.098 63.504 62.300 0.177 0.000 1.058 70 V CB -0.687 31.218 31.823 0.136 0.000 0.689 70 V HN 0.459 nan 8.190 nan 0.000 0.461 71 I N 1.311 121.941 120.570 0.102 0.000 2.127 71 I HA -0.187 3.982 4.170 -0.002 0.000 0.241 71 I C 2.683 178.842 176.117 0.070 0.000 1.075 71 I CA 1.955 63.288 61.300 0.054 0.000 1.334 71 I CB -1.131 36.840 38.000 -0.048 0.000 1.040 71 I HN 0.396 nan 8.210 nan 0.000 0.405 72 G N 0.820 109.672 108.800 0.086 0.000 2.459 72 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.217 72 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.217 72 G C 1.615 176.574 174.900 0.099 0.000 1.183 72 G CA 0.810 45.964 45.100 0.090 0.000 0.776 72 G HN 0.306 nan 8.290 nan 0.000 0.552 73 F N 1.566 121.508 119.950 -0.013 0.000 2.065 73 F HA -0.103 4.423 4.527 -0.002 0.000 0.298 73 F C 2.521 178.243 175.800 -0.129 0.000 1.112 73 F CA 1.267 59.227 58.000 -0.066 0.000 1.212 73 F CB -0.393 38.586 39.000 -0.035 0.000 0.975 73 F HN 0.125 nan 8.300 nan 0.000 0.476 74 I N 0.138 120.695 120.570 -0.022 0.000 2.058 74 I HA -0.382 3.786 4.170 -0.002 0.000 0.235 74 I C 2.438 178.525 176.117 -0.049 0.000 1.053 74 I CA 1.928 63.244 61.300 0.027 0.000 1.313 74 I CB -0.813 37.336 38.000 0.249 0.000 1.039 74 I HN 0.204 nan 8.210 nan 0.000 0.396 75 Q N -0.107 119.697 119.800 0.007 0.000 2.368 75 Q HA -0.223 4.116 4.340 -0.002 0.000 0.210 75 Q C 2.229 178.183 176.000 -0.076 0.000 0.982 75 Q CA 0.974 56.775 55.803 -0.003 0.000 0.884 75 Q CB -0.179 28.564 28.738 0.008 0.000 0.933 75 Q HN 0.400 nan 8.270 nan 0.000 0.460 76 R N 0.269 120.675 120.500 -0.157 0.000 2.075 76 R HA 0.011 4.350 4.340 -0.002 0.000 0.226 76 R C 1.489 177.624 176.300 -0.275 0.000 1.114 76 R CA 1.053 57.048 56.100 -0.176 0.000 0.972 76 R CB 0.182 30.394 30.300 -0.146 0.000 0.869 76 R HN 0.214 nan 8.270 nan 0.000 0.437 77 M N -0.501 118.771 119.600 -0.547 0.000 2.346 77 M HA 0.263 4.742 4.480 -0.002 0.000 0.280 77 M C -0.680 175.287 176.300 -0.555 0.000 1.075 77 M CA 0.048 54.971 55.300 -0.628 0.000 0.989 77 M CB 0.919 32.968 32.600 -0.917 0.000 1.447 77 M HN -0.037 nan 8.290 nan 0.000 0.511 78 F N 0.000 119.854 119.950 -0.160 0.000 2.286 78 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 78 F CA 0.000 57.933 58.000 -0.112 0.000 1.383 78 F CB 0.000 38.931 39.000 -0.115 0.000 1.145 78 F HN 0.000 nan 8.300 nan 0.000 0.574