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 1ifm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVIDTSAVES AITDGQGDMK AIGGYIVGAL VILAVAGLIY SMLRKA 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 3.952 3.960 -0.014 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 V N 0.515 120.429 119.914 0.000 0.000 2.250 2 V HA -0.270 3.841 4.120 -0.014 0.000 0.253 2 V C 2.760 178.854 176.094 0.000 0.000 1.065 2 V CA 2.569 64.869 62.300 0.000 0.000 1.039 2 V CB -1.160 30.663 31.823 0.000 0.000 0.647 2 V HN 0.611 nan 8.190 nan 0.000 0.446 3 I N 0.552 121.122 120.570 0.000 0.000 2.353 3 I HA -0.153 4.008 4.170 -0.014 0.000 0.248 3 I C 2.262 178.379 176.117 0.000 0.000 1.119 3 I CA 1.504 62.804 61.300 0.000 0.000 1.417 3 I CB -0.722 37.278 38.000 0.000 0.000 1.078 3 I HN 0.314 nan 8.210 nan 0.000 0.421 4 D N 0.498 120.898 120.400 0.000 0.000 2.178 4 D HA -0.132 4.499 4.640 -0.014 0.000 0.201 4 D C 2.040 178.340 176.300 0.000 0.000 0.980 4 D CA 1.359 55.360 54.000 0.000 0.000 0.842 4 D CB -0.499 40.301 40.800 0.000 0.000 0.948 4 D HN 0.267 nan 8.370 nan 0.000 0.472 5 T N -0.208 114.346 114.554 0.000 0.000 3.067 5 T HA 0.023 4.365 4.350 -0.014 0.000 0.257 5 T C 2.001 176.701 174.700 0.000 0.000 1.105 5 T CA 0.317 62.417 62.100 0.000 0.000 1.104 5 T CB 0.113 68.981 68.868 0.000 0.000 0.925 5 T HN 0.025 nan 8.240 nan 0.000 0.498 6 S N 1.693 117.393 115.700 0.000 0.000 2.402 6 S HA 0.036 4.498 4.470 -0.014 0.000 0.229 6 S C 2.510 177.110 174.600 0.000 0.000 1.021 6 S CA 0.799 58.999 58.200 0.000 0.000 0.974 6 S CB -0.284 62.916 63.200 -0.000 0.000 0.800 6 S HN 0.588 nan 8.310 nan 0.000 0.484 7 A N 1.104 123.924 122.820 0.000 0.000 2.015 7 A HA 0.026 4.337 4.320 -0.014 0.000 0.219 7 A C 2.242 179.827 177.584 0.000 0.000 1.163 7 A CA 0.953 52.990 52.037 0.000 0.000 0.646 7 A CB -0.684 18.316 19.000 0.000 0.000 0.806 7 A HN 0.331 nan 8.150 nan 0.000 0.448 8 V N 0.336 120.250 119.914 0.000 0.000 2.255 8 V HA -0.313 3.798 4.120 -0.014 0.000 0.247 8 V C 2.378 178.472 176.094 0.000 0.000 1.051 8 V CA 2.417 64.718 62.300 0.001 0.000 1.018 8 V CB -0.965 30.858 31.823 0.001 0.000 0.641 8 V HN 0.672 nan 8.190 nan 0.000 0.445 9 E N 0.325 120.525 120.200 0.000 0.000 2.118 9 E HA -0.194 4.147 4.350 -0.014 0.000 0.195 9 E C 2.349 178.949 176.600 -0.000 0.000 0.992 9 E CA 1.667 58.067 56.400 0.000 0.000 0.804 9 E CB -0.264 29.436 29.700 -0.000 0.000 0.741 9 E HN 0.575 nan 8.360 nan 0.000 0.458 10 S N 0.843 116.543 115.700 0.000 0.000 2.348 10 S HA -0.149 4.313 4.470 -0.014 0.000 0.221 10 S C 2.177 176.777 174.600 0.000 0.000 1.033 10 S CA 1.047 59.247 58.200 -0.000 0.000 1.010 10 S CB -0.215 62.985 63.200 0.000 0.000 0.891 10 S HN 0.406 nan 8.310 nan 0.000 0.442 11 A N 1.094 123.914 122.820 0.001 0.000 1.968 11 A HA 0.109 4.421 4.320 -0.014 0.000 0.217 11 A C 2.045 179.630 177.584 0.001 0.000 1.169 11 A CA 0.770 52.808 52.037 0.001 0.000 0.638 11 A CB -0.599 18.401 19.000 0.001 0.000 0.812 11 A HN 0.470 nan 8.150 nan 0.000 0.446 12 I N -0.781 119.790 120.570 0.001 0.000 2.315 12 I HA -0.185 3.976 4.170 -0.014 0.000 0.248 12 I C 2.544 178.662 176.117 0.001 0.000 1.117 12 I CA 1.553 62.853 61.300 0.001 0.000 1.404 12 I CB -0.583 37.418 38.000 0.001 0.000 1.071 12 I HN 0.233 nan 8.210 nan 0.000 0.419 13 T N 0.358 114.912 114.554 0.000 0.000 2.684 13 T HA -0.200 4.141 4.350 -0.014 0.000 0.267 13 T C 1.523 176.223 174.700 -0.001 0.000 1.036 13 T CA 1.698 63.797 62.100 -0.001 0.000 1.148 13 T CB -0.286 68.581 68.868 -0.001 0.000 0.863 13 T HN 0.294 nan 8.240 nan 0.000 0.436 14 D N 0.660 121.060 120.400 -0.000 0.000 2.104 14 D HA -0.064 4.568 4.640 -0.014 0.000 0.194 14 D C 2.329 178.630 176.300 0.001 0.000 0.994 14 D CA 1.358 55.358 54.000 0.000 0.000 0.830 14 D CB -0.909 39.892 40.800 0.001 0.000 0.959 14 D HN 0.468 nan 8.370 nan 0.000 0.452 15 G N 0.735 109.536 108.800 0.002 0.000 2.529 15 G HA2 -0.343 3.608 3.960 -0.014 0.000 0.219 15 G HA3 -0.343 3.608 3.960 -0.014 0.000 0.219 15 G C 1.536 176.437 174.900 0.003 0.000 1.177 15 G CA 0.994 46.095 45.100 0.003 0.000 0.773 15 G HN 0.341 nan 8.290 nan 0.000 0.573 16 Q N 0.042 119.843 119.800 0.001 0.000 2.172 16 Q HA 0.035 4.367 4.340 -0.014 0.000 0.200 16 Q C 2.875 178.874 176.000 -0.001 0.000 0.964 16 Q CA 0.722 56.525 55.803 0.001 0.000 0.855 16 Q CB -0.318 28.420 28.738 -0.000 0.000 0.918 16 Q HN 0.464 nan 8.270 nan 0.000 0.444 17 G N 1.798 110.597 108.800 -0.002 0.000 2.514 17 G HA2 -0.307 3.644 3.960 -0.014 0.000 0.217 17 G HA3 -0.307 3.644 3.960 -0.014 0.000 0.217 17 G C 0.864 175.762 174.900 -0.003 0.000 1.198 17 G CA 1.291 46.388 45.100 -0.004 0.000 0.780 17 G HN 0.253 nan 8.290 nan 0.000 0.565 18 D N 0.297 120.697 120.400 0.001 0.000 2.116 18 D HA -0.122 4.509 4.640 -0.014 0.000 0.193 18 D C 2.530 178.836 176.300 0.009 0.000 0.998 18 D CA 0.953 54.956 54.000 0.006 0.000 0.836 18 D CB -0.375 40.430 40.800 0.008 0.000 0.951 18 D HN 0.310 nan 8.370 nan 0.000 0.449 19 M N 0.101 119.705 119.600 0.007 0.000 2.065 19 M HA -0.158 4.314 4.480 -0.014 0.000 0.259 19 M C 2.181 178.486 176.300 0.009 0.000 1.069 19 M CA 1.380 56.686 55.300 0.009 0.000 1.110 19 M CB -0.054 32.550 32.600 0.007 0.000 1.328 19 M HN -0.129 nan 8.290 nan 0.000 0.405 20 K N -0.126 120.276 120.400 0.002 0.000 2.217 20 K HA -0.066 4.246 4.320 -0.014 0.000 0.202 20 K C 1.801 178.398 176.600 -0.007 0.000 1.051 20 K CA 1.036 57.322 56.287 -0.001 0.000 0.952 20 K CB 0.052 32.548 32.500 -0.007 0.000 0.736 20 K HN 0.304 nan 8.250 nan 0.000 0.453 21 A N 1.473 124.287 122.820 -0.009 0.000 1.841 21 A HA -0.129 4.182 4.320 -0.014 0.000 0.214 21 A C 2.044 179.632 177.584 0.007 0.000 1.195 21 A CA 1.176 53.199 52.037 -0.022 0.000 0.611 21 A CB -0.532 18.456 19.000 -0.019 0.000 0.835 21 A HN 0.225 nan 8.150 nan 0.000 0.443 22 I N -0.144 120.446 120.570 0.033 0.000 2.163 22 I HA -0.223 3.938 4.170 -0.014 0.000 0.243 22 I C 2.704 178.869 176.117 0.080 0.000 1.085 22 I CA 1.209 62.552 61.300 0.071 0.000 1.347 22 I CB -0.661 37.370 38.000 0.052 0.000 1.044 22 I HN 0.418 nan 8.210 nan 0.000 0.408 23 G N 0.443 109.272 108.800 0.047 0.000 2.442 23 G HA2 -0.199 3.752 3.960 -0.014 0.000 0.219 23 G HA3 -0.199 3.752 3.960 -0.014 0.000 0.219 23 G C 1.703 176.633 174.900 0.049 0.000 1.141 23 G CA 0.863 45.988 45.100 0.041 0.000 0.763 23 G HN 0.508 nan 8.290 nan 0.000 0.554 24 G N -0.183 108.639 108.800 0.037 0.000 2.459 24 G HA2 -0.284 3.667 3.960 -0.014 0.000 0.217 24 G HA3 -0.284 3.667 3.960 -0.014 0.000 0.217 24 G C 1.692 176.652 174.900 0.101 0.000 1.183 24 G CA 1.024 46.140 45.100 0.026 0.000 0.776 24 G HN 0.316 nan 8.290 nan 0.000 0.552 25 Y N 1.186 121.487 120.300 0.002 0.000 2.293 25 Y HA 0.046 4.588 4.550 -0.014 0.000 0.291 25 Y C 2.784 178.685 175.900 0.002 0.000 1.137 25 Y CA -0.032 58.069 58.100 0.002 0.000 1.202 25 Y CB -0.370 38.091 38.460 0.002 0.000 0.990 25 Y HN 0.168 nan 8.280 nan 0.000 0.537 26 I N -1.460 119.215 120.570 0.175 0.000 2.208 26 I HA -0.322 3.839 4.170 -0.014 0.000 0.245 26 I C 2.217 178.379 176.117 0.075 0.000 1.097 26 I CA 1.172 62.520 61.300 0.081 0.000 1.363 26 I CB -0.625 37.410 38.000 0.059 0.000 1.051 26 I HN -0.085 nan 8.210 nan 0.000 0.413 27 V N 1.014 120.981 119.914 0.089 0.000 2.515 27 V HA -0.177 3.935 4.120 -0.014 0.000 0.250 27 V C 2.579 178.720 176.094 0.079 0.000 1.058 27 V CA 1.966 64.306 62.300 0.067 0.000 1.064 27 V CB -1.274 30.580 31.823 0.052 0.000 0.675 27 V HN 0.585 nan 8.190 nan 0.000 0.461 28 G N -0.118 108.763 108.800 0.134 0.000 2.440 28 G HA2 -0.251 3.701 3.960 -0.014 0.000 0.218 28 G HA3 -0.251 3.701 3.960 -0.014 0.000 0.218 28 G C 1.763 176.705 174.900 0.069 0.000 1.154 28 G CA 1.121 46.305 45.100 0.140 0.000 0.767 28 G HN 0.601 nan 8.290 nan 0.000 0.552 29 A N 0.681 123.525 122.820 0.040 0.000 1.877 29 A HA 0.095 4.406 4.320 -0.014 0.000 0.216 29 A C 2.440 180.033 177.584 0.014 0.000 1.186 29 A CA 1.335 53.374 52.037 0.003 0.000 0.620 29 A CB -0.454 18.535 19.000 -0.017 0.000 0.822 29 A HN 0.350 nan 8.150 nan 0.000 0.443 30 L N -0.226 121.011 121.223 0.024 0.000 2.079 30 L HA -0.184 4.148 4.340 -0.014 0.000 0.210 30 L C 2.466 179.351 176.870 0.025 0.000 1.081 30 L CA 1.139 55.993 54.840 0.023 0.000 0.752 30 L CB -0.655 41.419 42.059 0.026 0.000 0.896 30 L HN 0.273 nan 8.230 nan 0.000 0.433 31 V N -0.293 119.638 119.914 0.030 0.000 2.323 31 V HA -0.265 3.846 4.120 -0.014 0.000 0.244 31 V C 2.307 178.416 176.094 0.026 0.000 1.041 31 V CA 1.625 63.942 62.300 0.028 0.000 1.025 31 V CB -0.344 31.498 31.823 0.032 0.000 0.656 31 V HN 0.293 nan 8.190 nan 0.000 0.451 32 I N -0.336 120.249 120.570 0.025 0.000 2.248 32 I HA -0.293 3.868 4.170 -0.014 0.000 0.248 32 I C 2.355 178.484 176.117 0.019 0.000 1.107 32 I CA 1.662 62.974 61.300 0.019 0.000 1.373 32 I CB -0.130 37.878 38.000 0.012 0.000 1.055 32 I HN 0.288 nan 8.210 nan 0.000 0.418 33 L N 0.008 121.242 121.223 0.019 0.000 1.976 33 L HA -0.228 4.104 4.340 -0.014 0.000 0.209 33 L C 2.869 179.759 176.870 0.034 0.000 1.071 33 L CA 1.498 56.352 54.840 0.022 0.000 0.746 33 L CB -0.909 41.162 42.059 0.020 0.000 0.890 33 L HN 0.245 nan 8.230 nan 0.000 0.432 34 A N -0.116 122.723 122.820 0.031 0.000 1.869 34 A HA -0.223 4.088 4.320 -0.014 0.000 0.218 34 A C 2.275 179.881 177.584 0.037 0.000 1.203 34 A CA 2.467 54.523 52.037 0.032 0.000 0.638 34 A CB -1.114 17.901 19.000 0.025 0.000 0.831 34 A HN 0.238 nan 8.150 nan 0.000 0.450 35 V N -0.424 119.510 119.914 0.033 0.000 2.515 35 V HA -0.168 3.944 4.120 -0.014 0.000 0.250 35 V C 2.951 179.071 176.094 0.043 0.000 1.058 35 V CA 1.735 64.054 62.300 0.032 0.000 1.064 35 V CB -1.113 30.725 31.823 0.026 0.000 0.675 35 V HN 0.647 nan 8.190 nan 0.000 0.461 36 A N 0.558 123.405 122.820 0.045 0.000 2.015 36 A HA -0.012 4.299 4.320 -0.014 0.000 0.219 36 A C 2.366 180.014 177.584 0.107 0.000 1.163 36 A CA 1.575 53.645 52.037 0.055 0.000 0.646 36 A CB -0.890 18.130 19.000 0.033 0.000 0.806 36 A HN 0.517 nan 8.150 nan 0.000 0.448 37 G N -0.228 108.640 108.800 0.114 0.000 2.408 37 G HA2 -0.114 3.838 3.960 -0.014 0.000 0.217 37 G HA3 -0.114 3.838 3.960 -0.014 0.000 0.217 37 G C 1.482 176.448 174.900 0.109 0.000 1.150 37 G CA 0.915 46.116 45.100 0.169 0.000 0.776 37 G HN 0.438 nan 8.290 nan 0.000 0.542 38 L N 0.040 121.302 121.223 0.065 0.000 2.217 38 L HA 0.093 4.425 4.340 -0.014 0.000 0.211 38 L C 2.706 179.603 176.870 0.044 0.000 1.107 38 L CA 0.415 55.274 54.840 0.032 0.000 0.783 38 L CB -0.176 41.897 42.059 0.023 0.000 0.919 38 L HN 0.220 nan 8.230 nan 0.000 0.442 39 I N -1.704 118.912 120.570 0.075 0.000 2.286 39 I HA -0.293 3.869 4.170 -0.014 0.000 0.245 39 I C 2.506 178.702 176.117 0.131 0.000 1.104 39 I CA 0.855 62.202 61.300 0.079 0.000 1.397 39 I CB -0.456 37.584 38.000 0.067 0.000 1.072 39 I HN 0.199 nan 8.210 nan 0.000 0.417 40 Y N 1.898 122.198 120.300 0.001 0.000 2.193 40 Y HA -0.262 4.288 4.550 0.000 0.000 0.285 40 Y C 2.576 178.476 175.900 0.000 0.000 1.166 40 Y CA 1.263 59.364 58.100 0.000 0.000 1.181 40 Y CB -0.653 37.807 38.460 0.000 0.000 0.976 40 Y HN 0.059 nan 8.280 nan 0.000 0.520 41 S N -0.421 115.261 115.700 -0.030 0.000 2.461 41 S HA -0.104 4.358 4.470 -0.014 0.000 0.228 41 S C 1.868 176.446 174.600 -0.036 0.000 1.005 41 S CA 1.027 59.154 58.200 -0.121 0.000 0.942 41 S CB -0.263 62.867 63.200 -0.116 0.000 0.776 41 S HN 0.434 nan 8.310 nan 0.000 0.514 42 M N 1.283 120.890 119.600 0.011 0.000 2.288 42 M HA 0.209 4.681 4.480 -0.014 0.000 0.266 42 M C 1.474 177.787 176.300 0.022 0.000 1.072 42 M CA 1.171 56.479 55.300 0.013 0.000 1.132 42 M CB -0.643 31.969 32.600 0.020 0.000 1.386 42 M HN 0.215 nan 8.290 nan 0.000 0.432 43 L N -0.998 120.253 121.223 0.046 0.000 2.005 43 L HA -0.174 4.158 4.340 -0.014 0.000 0.207 43 L C 2.489 179.385 176.870 0.044 0.000 1.072 43 L CA 1.290 56.162 54.840 0.054 0.000 0.744 43 L CB -0.762 41.352 42.059 0.092 0.000 0.895 43 L HN 0.184 nan 8.230 nan 0.000 0.433 44 R N 0.048 120.573 120.500 0.042 0.000 2.140 44 R HA -0.277 4.054 4.340 -0.014 0.000 0.250 44 R C 2.366 178.664 176.300 -0.005 0.000 1.150 44 R CA 2.135 58.240 56.100 0.008 0.000 0.966 44 R CB -0.297 29.961 30.300 -0.070 0.000 0.869 44 R HN 0.323 nan 8.270 nan 0.000 0.445 45 K N -0.503 119.890 120.400 -0.011 0.000 2.005 45 K HA 0.030 4.341 4.320 -0.014 0.000 0.206 45 K C 0.547 177.146 176.600 -0.002 0.000 1.044 45 K CA 1.077 57.357 56.287 -0.012 0.000 0.942 45 K CB 0.172 32.662 32.500 -0.016 0.000 0.727 45 K HN 0.139 nan 8.250 nan 0.000 0.439 46 A N 0.000 122.822 122.820 0.003 0.000 2.254 46 A HA 0.000 4.312 4.320 -0.014 0.000 0.244 46 A CA 0.000 52.041 52.037 0.006 0.000 0.836 46 A CB 0.000 19.003 19.000 0.005 0.000 0.831 46 A HN 0.000 nan 8.150 nan 0.000 0.486