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 1s5l_1_F DATA FIRST_RESID 12 DATA SEQUENCE YPIFTVRWVA VHTLAVPTIF FLGAIAAMQF IQR 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 12 Y HA 0.000 nan 4.550 nan 0.000 0.201 12 Y C 0.000 175.887 175.900 -0.022 0.000 1.272 12 Y CA 0.000 58.086 58.100 -0.024 0.000 1.940 12 Y CB 0.000 38.449 38.460 -0.018 0.000 1.050 13 P HA 0.665 nan 4.420 nan 0.000 0.321 13 P C -1.041 176.303 177.300 0.074 0.000 1.304 13 P CA -0.820 62.321 63.100 0.069 0.000 0.759 13 P CB 0.906 32.638 31.700 0.054 0.000 1.385 14 I N -2.849 117.742 120.570 0.034 0.000 2.359 14 I HA 0.659 4.829 4.170 -0.000 0.000 0.294 14 I C -0.858 175.387 176.117 0.214 0.000 0.987 14 I CA -0.688 60.611 61.300 -0.002 0.000 1.225 14 I CB 1.089 38.904 38.000 -0.308 0.000 1.366 14 I HN 0.097 nan 8.210 nan 0.000 0.466 15 F N 3.597 123.603 119.950 0.094 0.000 2.601 15 F HA 0.387 4.914 4.527 -0.000 0.000 0.309 15 F C 1.283 177.193 175.800 0.183 0.000 1.089 15 F CA -0.395 57.671 58.000 0.110 0.000 0.940 15 F CB 2.297 41.343 39.000 0.078 0.000 1.273 15 F HN 0.719 nan 8.300 nan 0.000 0.450 16 T N 2.249 116.562 114.554 -0.403 0.000 2.527 16 T HA -0.237 4.113 4.350 -0.000 0.000 0.258 16 T C 1.827 176.511 174.700 -0.027 0.000 1.175 16 T CA 2.530 64.481 62.100 -0.248 0.000 1.168 16 T CB -0.560 68.021 68.868 -0.478 0.000 0.860 16 T HN 0.415 nan 8.240 nan 0.000 0.429 17 V N 1.493 121.428 119.914 0.035 0.000 2.246 17 V HA -0.246 3.873 4.120 -0.000 0.000 0.237 17 V C 2.448 178.628 176.094 0.142 0.000 1.025 17 V CA 2.324 64.700 62.300 0.128 0.000 0.993 17 V CB -0.745 31.212 31.823 0.224 0.000 0.642 17 V HN 0.296 nan 8.190 nan 0.000 0.466 18 R N -0.454 120.175 120.500 0.215 0.000 2.196 18 R HA -0.265 4.075 4.340 -0.000 0.000 0.234 18 R C 2.211 178.622 176.300 0.185 0.000 1.113 18 R CA 2.875 59.089 56.100 0.190 0.000 0.899 18 R CB -1.176 29.262 30.300 0.229 0.000 0.863 18 R HN 0.698 nan 8.270 nan 0.000 0.430 19 W N 0.153 121.490 121.300 0.061 0.000 2.274 19 W HA -0.325 4.335 4.660 -0.000 0.000 0.333 19 W C 1.905 178.415 176.519 -0.015 0.000 1.290 19 W CA 2.350 59.687 57.345 -0.013 0.000 1.208 19 W CB -0.768 28.662 29.460 -0.051 0.000 1.155 19 W HN 0.117 nan 8.180 nan 0.000 0.462 20 V N 1.549 121.317 119.914 -0.243 0.000 2.233 20 V HA -0.351 3.769 4.120 -0.000 0.000 0.247 20 V C 2.664 178.628 176.094 -0.217 0.000 1.050 20 V CA 2.793 64.923 62.300 -0.283 0.000 1.010 20 V CB -1.994 29.788 31.823 -0.068 0.000 0.637 20 V HN 0.426 nan 8.190 nan 0.000 0.444 21 A N 0.043 122.798 122.820 -0.108 0.000 1.882 21 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 21 A C 2.416 179.944 177.584 -0.094 0.000 1.253 21 A CA 2.981 54.975 52.037 -0.072 0.000 0.664 21 A CB -1.238 17.745 19.000 -0.029 0.000 0.838 21 A HN 0.324 nan 8.150 nan 0.000 0.460 22 V N -0.660 119.199 119.914 -0.093 0.000 2.252 22 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 22 V C 2.428 178.441 176.094 -0.135 0.000 1.056 22 V CA 2.719 64.969 62.300 -0.083 0.000 1.022 22 V CB -1.105 30.704 31.823 -0.022 0.000 0.641 22 V HN 0.770 nan 8.190 nan 0.000 0.445 23 H N -0.892 117.908 119.070 -0.451 0.000 2.502 23 H HA -0.024 4.532 4.556 -0.000 0.000 0.283 23 H C 2.367 177.573 175.328 -0.202 0.000 1.015 23 H CA 1.393 57.221 56.048 -0.365 0.000 1.298 23 H CB -0.642 28.783 29.762 -0.561 0.000 1.411 23 H HN 0.324 nan 8.280 nan 0.000 0.556 24 T N 0.453 114.959 114.554 -0.079 0.000 2.746 24 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 24 T C 2.036 176.713 174.700 -0.037 0.000 1.039 24 T CA 1.102 63.175 62.100 -0.045 0.000 1.142 24 T CB -0.119 68.718 68.868 -0.052 0.000 0.866 24 T HN 0.183 nan 8.240 nan 0.000 0.444 25 L N 0.218 121.405 121.223 -0.060 0.000 2.130 25 L HA 0.210 4.550 4.340 -0.000 0.000 0.200 25 L C 2.995 179.828 176.870 -0.062 0.000 1.075 25 L CA 0.868 55.673 54.840 -0.060 0.000 0.768 25 L CB -0.596 41.425 42.059 -0.064 0.000 0.933 25 L HN 0.150 nan 8.230 nan 0.000 0.451 26 A N -0.369 122.392 122.820 -0.099 0.000 2.019 26 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 26 A C 2.252 179.777 177.584 -0.098 0.000 1.164 26 A CA 1.470 53.434 52.037 -0.121 0.000 0.644 26 A CB -0.623 18.255 19.000 -0.205 0.000 0.805 26 A HN 0.218 nan 8.150 nan 0.000 0.449 27 V N 0.085 119.953 119.914 -0.078 0.000 2.407 27 V HA -0.086 4.034 4.120 -0.000 0.000 0.245 27 V C -0.154 176.009 176.094 0.115 0.000 1.041 27 V CA 1.929 64.227 62.300 -0.005 0.000 1.040 27 V CB -1.269 30.569 31.823 0.026 0.000 0.671 27 V HN 0.361 nan 8.190 nan 0.000 0.455 28 P HA -0.133 nan 4.420 nan 0.000 0.215 28 P C 1.785 179.328 177.300 0.404 0.000 1.157 28 P CA 1.866 65.152 63.100 0.309 0.000 0.868 28 P CB -0.292 31.536 31.700 0.213 0.000 0.788 29 T N 0.271 114.940 114.554 0.192 0.000 2.620 29 T HA -0.219 4.130 4.350 -0.000 0.000 0.267 29 T C 1.696 176.528 174.700 0.220 0.000 1.044 29 T CA 1.557 63.746 62.100 0.149 0.000 1.161 29 T CB -1.196 67.692 68.868 0.034 0.000 0.862 29 T HN 0.149 nan 8.240 nan 0.000 0.438 30 I N -0.041 120.631 120.570 0.171 0.000 2.830 30 I HA 0.015 4.185 4.170 -0.000 0.000 0.263 30 I C 2.060 178.305 176.117 0.214 0.000 1.230 30 I CA 0.829 62.215 61.300 0.144 0.000 1.480 30 I CB -0.439 37.603 38.000 0.070 0.000 1.095 30 I HN 0.233 nan 8.210 nan 0.000 0.455 31 F N 1.111 121.103 119.950 0.071 0.000 2.187 31 F HA -0.200 4.327 4.527 -0.000 0.000 0.295 31 F C 2.181 177.919 175.800 -0.102 0.000 1.091 31 F CA 1.116 59.095 58.000 -0.035 0.000 1.308 31 F CB 0.040 38.992 39.000 -0.081 0.000 1.030 31 F HN -0.125 nan 8.300 nan 0.000 0.487 32 F N 0.938 121.001 119.950 0.189 0.000 2.098 32 F HA -0.147 4.380 4.527 -0.000 0.000 0.294 32 F C 2.131 177.968 175.800 0.061 0.000 1.107 32 F CA 1.283 59.303 58.000 0.033 0.000 1.234 32 F CB -0.987 37.988 39.000 -0.042 0.000 1.002 32 F HN -0.169 nan 8.300 nan 0.000 0.472 33 L N -0.234 121.139 121.223 0.250 0.000 2.197 33 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 33 L C 2.589 179.521 176.870 0.102 0.000 1.095 33 L CA 1.369 56.289 54.840 0.133 0.000 0.764 33 L CB -1.276 40.841 42.059 0.097 0.000 0.897 33 L HN 0.317 nan 8.230 nan 0.000 0.436 34 G N -1.014 107.863 108.800 0.130 0.000 2.395 34 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.214 34 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.214 34 G C 1.773 176.728 174.900 0.092 0.000 1.177 34 G CA 0.615 45.772 45.100 0.095 0.000 0.794 34 G HN 0.439 nan 8.290 nan 0.000 0.532 35 A N 1.023 123.915 122.820 0.120 0.000 1.877 35 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 35 A C 2.396 180.006 177.584 0.043 0.000 1.186 35 A CA 1.394 53.472 52.037 0.068 0.000 0.620 35 A CB -0.439 18.546 19.000 -0.025 0.000 0.822 35 A HN 0.363 nan 8.150 nan 0.000 0.443 36 I N -0.068 120.533 120.570 0.053 0.000 2.208 36 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 36 I C 2.926 179.039 176.117 -0.008 0.000 1.097 36 I CA 1.105 62.423 61.300 0.030 0.000 1.363 36 I CB -0.422 37.607 38.000 0.048 0.000 1.051 36 I HN 0.348 nan 8.210 nan 0.000 0.413 37 A N 0.766 123.584 122.820 -0.003 0.000 2.024 37 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 37 A C 2.501 180.056 177.584 -0.049 0.000 1.164 37 A CA 1.935 53.944 52.037 -0.046 0.000 0.643 37 A CB -0.690 18.307 19.000 -0.006 0.000 0.806 37 A HN 0.469 nan 8.150 nan 0.000 0.451 38 A N -0.485 122.345 122.820 0.016 0.000 1.930 38 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 38 A C 2.208 179.820 177.584 0.046 0.000 1.176 38 A CA 1.396 53.471 52.037 0.063 0.000 0.632 38 A CB -0.488 18.552 19.000 0.067 0.000 0.819 38 A HN 0.536 nan 8.150 nan 0.000 0.445 39 M N -0.504 119.100 119.600 0.006 0.000 2.065 39 M HA -0.258 4.222 4.480 -0.000 0.000 0.259 39 M C 2.150 178.435 176.300 -0.025 0.000 1.071 39 M CA 1.789 57.090 55.300 0.002 0.000 1.109 39 M CB -1.063 31.533 32.600 -0.006 0.000 1.313 39 M HN 0.435 nan 8.290 nan 0.000 0.408 40 Q N -0.436 119.293 119.800 -0.119 0.000 2.480 40 Q HA -0.193 4.147 4.340 -0.000 0.000 0.217 40 Q C 1.501 177.375 176.000 -0.210 0.000 0.993 40 Q CA 1.463 57.133 55.803 -0.222 0.000 0.908 40 Q CB -0.446 28.057 28.738 -0.392 0.000 0.927 40 Q HN 0.586 nan 8.270 nan 0.000 0.471 41 F N -0.485 119.471 119.950 0.010 0.000 2.720 41 F HA 0.226 4.753 4.527 -0.000 0.000 0.301 41 F C 1.185 176.989 175.800 0.007 0.000 1.103 41 F CA -0.896 57.109 58.000 0.008 0.000 1.291 41 F CB 0.710 39.715 39.000 0.008 0.000 1.086 41 F HN 0.026 nan 8.300 nan 0.000 0.592 42 I N 1.525 122.196 120.570 0.169 0.000 2.948 42 I HA -0.069 4.100 4.170 -0.000 0.000 0.290 42 I C 0.235 176.402 176.117 0.082 0.000 1.226 42 I CA 0.113 61.475 61.300 0.103 0.000 1.413 42 I CB 0.739 38.778 38.000 0.066 0.000 1.352 42 I HN 0.135 nan 8.210 nan 0.000 0.597 43 Q N 6.742 126.578 119.800 0.059 0.000 2.248 43 Q HA 0.460 4.800 4.340 -0.000 0.000 0.263 43 Q C -0.741 175.278 176.000 0.031 0.000 1.007 43 Q CA -0.545 55.284 55.803 0.044 0.000 0.877 43 Q CB 1.240 30.000 28.738 0.035 0.000 1.315 43 Q HN 0.786 nan 8.270 nan 0.000 0.454 44 R N 0.000 120.515 120.500 0.026 0.000 2.786 44 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 44 R CA 0.000 56.111 56.100 0.019 0.000 0.921 44 R CB 0.000 30.309 30.300 0.016 0.000 0.687 44 R HN 0.000 nan 8.270 nan 0.000 0.535