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 1ifn_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 3.964 3.960 0.006 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 0.560 120.474 119.914 0.000 0.000 2.236 2 V HA -0.289 3.834 4.120 0.006 0.000 0.255 2 V C 2.760 178.854 176.094 0.000 0.000 1.068 2 V CA 2.682 64.982 62.300 0.000 0.000 1.044 2 V CB -1.158 30.665 31.823 0.000 0.000 0.653 2 V HN 0.594 nan 8.190 nan 0.000 0.448 3 I N 0.426 120.996 120.570 0.000 0.000 2.353 3 I HA -0.135 4.039 4.170 0.006 0.000 0.248 3 I C 2.213 178.330 176.117 0.000 0.000 1.119 3 I CA 1.411 62.711 61.300 0.000 0.000 1.417 3 I CB -0.687 37.313 38.000 0.000 0.000 1.078 3 I HN 0.324 nan 8.210 nan 0.000 0.421 4 D N 0.503 120.903 120.400 0.000 0.000 2.178 4 D HA -0.120 4.524 4.640 0.006 0.000 0.202 4 D C 2.051 178.351 176.300 0.000 0.000 0.974 4 D CA 1.299 55.299 54.000 0.000 0.000 0.841 4 D CB -0.502 40.298 40.800 0.000 0.000 0.953 4 D HN 0.261 nan 8.370 nan 0.000 0.478 5 T N 0.179 114.733 114.554 0.000 0.000 3.055 5 T HA -0.008 4.345 4.350 0.006 0.000 0.265 5 T C 2.033 176.733 174.700 0.000 0.000 1.111 5 T CA 0.475 62.575 62.100 0.000 0.000 1.118 5 T CB 0.056 68.924 68.868 0.000 0.000 0.909 5 T HN 0.051 nan 8.240 nan 0.000 0.501 6 S N 1.661 117.361 115.700 0.000 0.000 2.387 6 S HA 0.041 4.515 4.470 0.006 0.000 0.226 6 S C 2.524 177.124 174.600 0.000 0.000 1.026 6 S CA 0.797 58.997 58.200 0.000 0.000 0.972 6 S CB -0.298 62.902 63.200 0.000 0.000 0.814 6 S HN 0.593 nan 8.310 nan 0.000 0.477 7 A N 1.111 123.931 122.820 0.000 0.000 2.014 7 A HA 0.064 4.388 4.320 0.006 0.000 0.218 7 A C 2.242 179.827 177.584 0.001 0.000 1.163 7 A CA 0.829 52.866 52.037 0.000 0.000 0.652 7 A CB -0.672 18.328 19.000 0.000 0.000 0.808 7 A HN 0.324 nan 8.150 nan 0.000 0.449 8 V N 0.489 120.403 119.914 0.001 0.000 2.287 8 V HA -0.315 3.808 4.120 0.006 0.000 0.248 8 V C 2.352 178.447 176.094 0.001 0.000 1.053 8 V CA 2.374 64.674 62.300 0.001 0.000 1.027 8 V CB -0.960 30.863 31.823 0.001 0.000 0.646 8 V HN 0.673 nan 8.190 nan 0.000 0.447 9 E N 0.420 120.621 120.200 0.000 0.000 2.097 9 E HA -0.214 4.140 4.350 0.006 0.000 0.196 9 E C 2.337 178.937 176.600 0.000 0.000 1.000 9 E CA 1.784 58.184 56.400 0.000 0.000 0.804 9 E CB -0.281 29.419 29.700 0.000 0.000 0.740 9 E HN 0.613 nan 8.360 nan 0.000 0.454 10 S N 0.861 116.561 115.700 0.000 0.000 2.355 10 S HA -0.104 4.369 4.470 0.006 0.000 0.222 10 S C 2.187 176.787 174.600 0.000 0.000 1.031 10 S CA 0.950 59.150 58.200 0.000 0.000 0.993 10 S CB -0.183 63.017 63.200 0.000 0.000 0.859 10 S HN 0.395 nan 8.310 nan 0.000 0.453 11 A N 1.275 124.095 122.820 0.001 0.000 1.968 11 A HA 0.132 4.455 4.320 0.006 0.000 0.217 11 A C 2.054 179.639 177.584 0.001 0.000 1.169 11 A CA 0.751 52.788 52.037 0.001 0.000 0.638 11 A CB -0.635 18.366 19.000 0.001 0.000 0.812 11 A HN 0.459 nan 8.150 nan 0.000 0.446 12 I N -0.474 120.097 120.570 0.001 0.000 2.394 12 I HA -0.200 3.973 4.170 0.006 0.000 0.251 12 I C 2.497 178.615 176.117 0.001 0.000 1.136 12 I CA 1.534 62.835 61.300 0.001 0.000 1.425 12 I CB -0.537 37.464 38.000 0.001 0.000 1.079 12 I HN 0.249 nan 8.210 nan 0.000 0.425 13 T N 0.310 114.864 114.554 0.000 0.000 2.652 13 T HA -0.199 4.155 4.350 0.006 0.000 0.267 13 T C 1.530 176.230 174.700 -0.000 0.000 1.039 13 T CA 1.689 63.788 62.100 -0.000 0.000 1.153 13 T CB -0.269 68.599 68.868 -0.001 0.000 0.863 13 T HN 0.301 nan 8.240 nan 0.000 0.428 14 D N 0.647 121.047 120.400 0.000 0.000 2.117 14 D HA -0.041 4.603 4.640 0.006 0.000 0.197 14 D C 2.354 178.655 176.300 0.001 0.000 0.987 14 D CA 1.304 55.304 54.000 0.000 0.000 0.829 14 D CB -0.848 39.952 40.800 0.001 0.000 0.961 14 D HN 0.470 nan 8.370 nan 0.000 0.460 15 G N 0.689 109.490 108.800 0.002 0.000 2.440 15 G HA2 -0.311 3.653 3.960 0.006 0.000 0.218 15 G HA3 -0.311 3.653 3.960 0.006 0.000 0.218 15 G C 1.528 176.430 174.900 0.003 0.000 1.154 15 G CA 0.714 45.816 45.100 0.003 0.000 0.767 15 G HN 0.324 nan 8.290 nan 0.000 0.552 16 Q N 0.095 119.896 119.800 0.002 0.000 2.124 16 Q HA -0.022 4.322 4.340 0.006 0.000 0.202 16 Q C 2.851 178.851 176.000 0.000 0.000 0.977 16 Q CA 0.917 56.720 55.803 0.001 0.000 0.850 16 Q CB -0.388 28.350 28.738 0.000 0.000 0.901 16 Q HN 0.459 nan 8.270 nan 0.000 0.429 17 G N 1.713 110.512 108.800 -0.001 0.000 2.480 17 G HA2 -0.301 3.662 3.960 0.006 0.000 0.216 17 G HA3 -0.301 3.662 3.960 0.006 0.000 0.216 17 G C 0.884 175.783 174.900 -0.002 0.000 1.200 17 G CA 1.286 46.384 45.100 -0.003 0.000 0.782 17 G HN 0.251 nan 8.290 nan 0.000 0.554 18 D N 0.278 120.679 120.400 0.002 0.000 2.092 18 D HA -0.101 4.542 4.640 0.006 0.000 0.193 18 D C 2.526 178.831 176.300 0.009 0.000 0.994 18 D CA 0.846 54.850 54.000 0.006 0.000 0.828 18 D CB -0.429 40.376 40.800 0.009 0.000 0.963 18 D HN 0.273 nan 8.370 nan 0.000 0.450 19 M N 0.168 119.773 119.600 0.008 0.000 2.082 19 M HA -0.183 4.301 4.480 0.006 0.000 0.258 19 M C 2.121 178.427 176.300 0.010 0.000 1.069 19 M CA 1.390 56.697 55.300 0.011 0.000 1.102 19 M CB -0.015 32.589 32.600 0.008 0.000 1.336 19 M HN -0.109 nan 8.290 nan 0.000 0.404 20 K N -0.349 120.053 120.400 0.004 0.000 2.288 20 K HA -0.042 4.281 4.320 0.006 0.000 0.201 20 K C 1.789 178.388 176.600 -0.003 0.000 1.048 20 K CA 0.998 57.285 56.287 0.001 0.000 0.956 20 K CB 0.083 32.581 32.500 -0.004 0.000 0.746 20 K HN 0.306 nan 8.250 nan 0.000 0.461 21 A N 1.309 124.126 122.820 -0.005 0.000 1.854 21 A HA -0.098 4.226 4.320 0.006 0.000 0.214 21 A C 2.031 179.621 177.584 0.010 0.000 1.192 21 A CA 1.048 53.075 52.037 -0.016 0.000 0.611 21 A CB -0.431 18.558 19.000 -0.017 0.000 0.832 21 A HN 0.200 nan 8.150 nan 0.000 0.442 22 I N -0.194 120.397 120.570 0.036 0.000 2.252 22 I HA -0.167 4.007 4.170 0.006 0.000 0.245 22 I C 2.702 178.866 176.117 0.078 0.000 1.102 22 I CA 1.062 62.406 61.300 0.074 0.000 1.385 22 I CB -0.643 37.390 38.000 0.054 0.000 1.064 22 I HN 0.400 nan 8.210 nan 0.000 0.414 23 G N 0.642 109.471 108.800 0.047 0.000 2.475 23 G HA2 -0.219 3.745 3.960 0.006 0.000 0.220 23 G HA3 -0.219 3.745 3.960 0.006 0.000 0.220 23 G C 1.685 176.615 174.900 0.049 0.000 1.125 23 G CA 0.917 46.041 45.100 0.041 0.000 0.755 23 G HN 0.506 nan 8.290 nan 0.000 0.565 24 G N -0.076 108.748 108.800 0.040 0.000 2.480 24 G HA2 -0.302 3.662 3.960 0.006 0.000 0.216 24 G HA3 -0.302 3.662 3.960 0.006 0.000 0.216 24 G C 1.680 176.643 174.900 0.106 0.000 1.200 24 G CA 1.070 46.189 45.100 0.031 0.000 0.782 24 G HN 0.311 nan 8.290 nan 0.000 0.554 25 Y N 1.164 121.466 120.300 0.002 0.000 2.293 25 Y HA 0.079 4.632 4.550 0.005 0.000 0.291 25 Y C 2.779 178.680 175.900 0.002 0.000 1.137 25 Y CA -0.027 58.074 58.100 0.002 0.000 1.202 25 Y CB -0.322 38.139 38.460 0.002 0.000 0.990 25 Y HN 0.167 nan 8.280 nan 0.000 0.537 26 I N -1.535 119.136 120.570 0.169 0.000 2.286 26 I HA -0.296 3.878 4.170 0.006 0.000 0.248 26 I C 2.219 178.379 176.117 0.072 0.000 1.115 26 I CA 0.938 62.284 61.300 0.076 0.000 1.392 26 I CB -0.546 37.488 38.000 0.056 0.000 1.065 26 I HN -0.094 nan 8.210 nan 0.000 0.418 27 V N 1.129 121.095 119.914 0.088 0.000 2.407 27 V HA -0.235 3.888 4.120 0.006 0.000 0.248 27 V C 2.616 178.760 176.094 0.084 0.000 1.055 27 V CA 2.093 64.434 62.300 0.070 0.000 1.049 27 V CB -1.459 30.397 31.823 0.055 0.000 0.662 27 V HN 0.594 nan 8.190 nan 0.000 0.455 28 G N -0.107 108.781 108.800 0.146 0.000 2.476 28 G HA2 -0.300 3.663 3.960 0.006 0.000 0.218 28 G HA3 -0.300 3.663 3.960 0.006 0.000 0.218 28 G C 1.779 176.722 174.900 0.071 0.000 1.164 28 G CA 1.285 46.480 45.100 0.158 0.000 0.768 28 G HN 0.624 nan 8.290 nan 0.000 0.560 29 A N 0.540 123.380 122.820 0.034 0.000 1.877 29 A HA 0.088 4.412 4.320 0.006 0.000 0.216 29 A C 2.474 180.065 177.584 0.013 0.000 1.186 29 A CA 1.425 53.461 52.037 -0.003 0.000 0.620 29 A CB -0.487 18.498 19.000 -0.024 0.000 0.822 29 A HN 0.359 nan 8.150 nan 0.000 0.443 30 L N -0.243 120.994 121.223 0.023 0.000 2.127 30 L HA -0.187 4.156 4.340 0.006 0.000 0.211 30 L C 2.469 179.355 176.870 0.026 0.000 1.089 30 L CA 1.113 55.966 54.840 0.023 0.000 0.757 30 L CB -0.580 41.495 42.059 0.027 0.000 0.899 30 L HN 0.282 nan 8.230 nan 0.000 0.434 31 V N -0.336 119.597 119.914 0.032 0.000 2.323 31 V HA -0.264 3.859 4.120 0.006 0.000 0.244 31 V C 2.271 178.382 176.094 0.027 0.000 1.041 31 V CA 1.609 63.927 62.300 0.031 0.000 1.025 31 V CB -0.302 31.543 31.823 0.037 0.000 0.656 31 V HN 0.302 nan 8.190 nan 0.000 0.451 32 I N -0.470 120.115 120.570 0.025 0.000 2.264 32 I HA -0.260 3.914 4.170 0.006 0.000 0.248 32 I C 2.310 178.438 176.117 0.018 0.000 1.111 32 I CA 1.513 62.824 61.300 0.019 0.000 1.382 32 I CB -0.080 37.926 38.000 0.010 0.000 1.060 32 I HN 0.288 nan 8.210 nan 0.000 0.418 33 L N 0.022 121.256 121.223 0.018 0.000 1.973 33 L HA -0.204 4.139 4.340 0.006 0.000 0.208 33 L C 2.875 179.765 176.870 0.034 0.000 1.073 33 L CA 1.455 56.308 54.840 0.022 0.000 0.746 33 L CB -0.863 41.207 42.059 0.019 0.000 0.891 33 L HN 0.223 nan 8.230 nan 0.000 0.433 34 A N -0.178 122.661 122.820 0.031 0.000 1.896 34 A HA -0.246 4.078 4.320 0.006 0.000 0.220 34 A C 2.275 179.881 177.584 0.036 0.000 1.206 34 A CA 2.539 54.596 52.037 0.032 0.000 0.647 34 A CB -1.153 17.863 19.000 0.025 0.000 0.828 34 A HN 0.261 nan 8.150 nan 0.000 0.455 35 V N -0.577 119.356 119.914 0.032 0.000 2.427 35 V HA -0.183 3.941 4.120 0.006 0.000 0.248 35 V C 2.980 179.099 176.094 0.042 0.000 1.051 35 V CA 1.856 64.175 62.300 0.032 0.000 1.048 35 V CB -1.085 30.754 31.823 0.026 0.000 0.666 35 V HN 0.660 nan 8.190 nan 0.000 0.456 36 A N 0.372 123.218 122.820 0.044 0.000 2.015 36 A HA -0.005 4.319 4.320 0.006 0.000 0.219 36 A C 2.323 179.968 177.584 0.102 0.000 1.163 36 A CA 1.581 53.650 52.037 0.054 0.000 0.646 36 A CB -0.826 18.192 19.000 0.031 0.000 0.806 36 A HN 0.529 nan 8.150 nan 0.000 0.448 37 G N -0.529 108.338 108.800 0.111 0.000 2.511 37 G HA2 -0.000 3.963 3.960 0.006 0.000 0.217 37 G HA3 -0.000 3.963 3.960 0.006 0.000 0.217 37 G C 1.431 176.395 174.900 0.107 0.000 1.133 37 G CA 0.671 45.877 45.100 0.177 0.000 0.792 37 G HN 0.428 nan 8.290 nan 0.000 0.539 38 L N 0.076 121.338 121.223 0.064 0.000 2.141 38 L HA 0.080 4.423 4.340 0.006 0.000 0.209 38 L C 2.653 179.548 176.870 0.043 0.000 1.094 38 L CA 0.548 55.408 54.840 0.033 0.000 0.763 38 L CB -0.179 41.894 42.059 0.024 0.000 0.908 38 L HN 0.213 nan 8.230 nan 0.000 0.437 39 I N -1.773 118.841 120.570 0.074 0.000 2.406 39 I HA -0.272 3.901 4.170 0.006 0.000 0.249 39 I C 2.513 178.708 176.117 0.130 0.000 1.122 39 I CA 0.769 62.116 61.300 0.078 0.000 1.431 39 I CB -0.394 37.647 38.000 0.068 0.000 1.087 39 I HN 0.202 nan 8.210 nan 0.000 0.424 40 Y N 1.941 122.241 120.300 0.001 0.000 2.165 40 Y HA -0.234 4.317 4.550 0.001 0.000 0.286 40 Y C 2.609 178.510 175.900 0.000 0.000 1.155 40 Y CA 1.219 59.319 58.100 0.000 0.000 1.164 40 Y CB -0.701 37.759 38.460 0.000 0.000 0.978 40 Y HN 0.030 nan 8.280 nan 0.000 0.513 41 S N -0.158 115.496 115.700 -0.077 0.000 2.447 41 S HA -0.144 4.330 4.470 0.006 0.000 0.233 41 S C 1.894 176.455 174.600 -0.064 0.000 1.006 41 S CA 1.220 59.318 58.200 -0.170 0.000 0.957 41 S CB -0.332 62.789 63.200 -0.131 0.000 0.773 41 S HN 0.441 nan 8.310 nan 0.000 0.507 42 M N 1.073 120.672 119.600 -0.002 0.000 2.288 42 M HA 0.197 4.681 4.480 0.006 0.000 0.266 42 M C 1.487 177.798 176.300 0.017 0.000 1.072 42 M CA 1.184 56.488 55.300 0.008 0.000 1.132 42 M CB -0.630 31.981 32.600 0.020 0.000 1.386 42 M HN 0.222 nan 8.290 nan 0.000 0.432 43 L N -1.180 120.071 121.223 0.046 0.000 2.044 43 L HA -0.124 4.219 4.340 0.006 0.000 0.205 43 L C 2.497 179.391 176.870 0.039 0.000 1.075 43 L CA 1.131 56.005 54.840 0.057 0.000 0.747 43 L CB -0.698 41.424 42.059 0.105 0.000 0.903 43 L HN 0.166 nan 8.230 nan 0.000 0.435 44 R N 0.129 120.643 120.500 0.024 0.000 2.119 44 R HA -0.260 4.083 4.340 0.006 0.000 0.246 44 R C 2.365 178.651 176.300 -0.022 0.000 1.146 44 R CA 2.019 58.108 56.100 -0.018 0.000 0.962 44 R CB -0.272 29.951 30.300 -0.127 0.000 0.863 44 R HN 0.296 nan 8.270 nan 0.000 0.442 45 K N -0.365 120.017 120.400 -0.030 0.000 1.991 45 K HA -0.014 4.310 4.320 0.006 0.000 0.207 45 K C 0.556 177.150 176.600 -0.010 0.000 1.045 45 K CA 1.234 57.506 56.287 -0.025 0.000 0.937 45 K CB 0.113 32.597 32.500 -0.028 0.000 0.720 45 K HN 0.139 nan 8.250 nan 0.000 0.438 46 A N 0.000 122.819 122.820 -0.002 0.000 2.254 46 A HA 0.000 4.324 4.320 0.006 0.000 0.244 46 A CA 0.000 52.039 52.037 0.003 0.000 0.836 46 A CB 0.000 19.002 19.000 0.003 0.000 0.831 46 A HN 0.000 nan 8.150 nan 0.000 0.486