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 1fod_1_4 DATA FIRST_RESID 15 DATA SEQUENCE SGNTGSIINN YYMQQYQNSM DTQLGDXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE NDWFSKLASS AFSGLFGALL A 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 15 S HA 0.000 nan 4.470 nan 0.000 0.000 15 S C 0.000 174.611 174.600 0.018 0.000 0.000 15 S CA 0.000 58.212 58.200 0.020 0.000 0.000 15 S CB 0.000 63.212 63.200 0.021 0.000 0.000 16 G N 2.612 111.423 108.800 0.018 0.000 3.142 16 G HA2 0.245 4.205 3.960 -0.000 0.000 0.178 16 G HA3 0.245 4.205 3.960 -0.000 0.000 0.178 16 G C 0.117 175.025 174.900 0.015 0.000 1.941 16 G CA 0.100 45.210 45.100 0.016 0.000 0.902 16 G HN 0.463 nan 8.290 nan 0.000 0.517 17 N N 1.209 119.917 118.700 0.014 0.000 3.234 17 N HA 0.244 4.984 4.740 -0.000 0.000 0.272 17 N C -0.965 174.554 175.510 0.016 0.000 1.254 17 N CA -0.202 52.856 53.050 0.013 0.000 1.087 17 N CB 0.042 38.536 38.487 0.011 0.000 1.356 17 N HN 0.401 nan 8.380 nan 0.000 0.511 18 T N -1.849 112.716 114.554 0.018 0.000 2.912 18 T HA 0.577 4.927 4.350 -0.000 0.000 0.299 18 T C 0.413 175.124 174.700 0.020 0.000 1.052 18 T CA -0.837 61.276 62.100 0.021 0.000 0.996 18 T CB 1.894 70.777 68.868 0.025 0.000 1.070 18 T HN 0.112 nan 8.240 nan 0.000 0.465 19 G N 0.925 109.737 108.800 0.020 0.000 5.021 19 G HA2 0.408 4.368 3.960 -0.000 0.000 0.254 19 G HA3 0.408 4.368 3.960 -0.000 0.000 0.254 19 G C -0.161 174.750 174.900 0.019 0.000 0.932 19 G CA -0.615 44.495 45.100 0.018 0.000 0.743 19 G HN 0.757 nan 8.290 nan 0.000 0.441 20 S N 0.545 116.259 115.700 0.023 0.000 2.548 20 S HA 0.299 4.769 4.470 -0.000 0.000 0.277 20 S C 1.536 176.149 174.600 0.022 0.000 1.315 20 S CA -0.494 57.720 58.200 0.024 0.000 1.050 20 S CB 1.361 64.580 63.200 0.032 0.000 0.918 20 S HN 0.491 nan 8.310 nan 0.000 0.497 21 I N -0.414 120.167 120.570 0.019 0.000 3.783 21 I HA 0.280 4.450 4.170 -0.000 0.000 0.310 21 I C 0.206 176.334 176.117 0.018 0.000 1.274 21 I CA -0.142 61.168 61.300 0.017 0.000 1.294 21 I CB -0.143 37.864 38.000 0.013 0.000 1.051 21 I HN 0.505 nan 8.210 nan 0.000 0.435 22 I N 0.478 121.061 120.570 0.021 0.000 2.607 22 I HA 0.402 4.572 4.170 -0.000 0.000 0.305 22 I C 0.167 176.302 176.117 0.030 0.000 0.995 22 I CA -0.917 60.397 61.300 0.022 0.000 1.148 22 I CB 0.787 38.800 38.000 0.022 0.000 1.323 22 I HN 0.168 nan 8.210 nan 0.000 0.461 23 N N 3.359 122.074 118.700 0.025 0.000 2.329 23 N HA -0.082 4.658 4.740 -0.000 0.000 0.237 23 N C -0.364 175.172 175.510 0.043 0.000 1.258 23 N CA -0.368 52.699 53.050 0.028 0.000 0.866 23 N CB 0.274 38.768 38.487 0.011 0.000 1.102 23 N HN 0.771 nan 8.380 nan 0.000 0.440 24 N N 0.538 119.274 118.700 0.059 0.000 2.492 24 N HA -0.118 4.622 4.740 -0.000 0.000 0.262 24 N C 0.567 176.119 175.510 0.070 0.000 1.202 24 N CA 0.065 53.176 53.050 0.101 0.000 0.926 24 N CB 0.409 38.978 38.487 0.136 0.000 1.078 24 N HN 0.595 nan 8.380 nan 0.000 0.454 25 Y N 4.399 124.636 120.300 -0.104 0.000 2.256 25 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 25 Y C -0.149 175.499 175.900 -0.420 0.000 1.155 25 Y CA 1.385 59.300 58.100 -0.308 0.000 1.203 25 Y CB 0.075 38.252 38.460 -0.471 0.000 0.980 25 Y HN 0.524 nan 8.280 nan 0.000 0.530 26 Y N 0.161 120.532 120.300 0.118 0.000 2.376 26 Y HA 0.305 4.855 4.550 -0.000 0.000 0.325 26 Y C 0.437 176.343 175.900 0.011 0.000 1.199 26 Y CA -1.319 56.799 58.100 0.029 0.000 1.206 26 Y CB 0.573 39.097 38.460 0.108 0.000 1.229 26 Y HN -0.196 nan 8.280 nan 0.000 0.480 27 M N 1.576 121.267 119.600 0.153 0.000 2.250 27 M HA -0.045 4.435 4.480 -0.000 0.000 0.325 27 M C 1.548 177.975 176.300 0.212 0.000 1.084 27 M CA 0.404 55.793 55.300 0.148 0.000 1.161 27 M CB 0.491 33.199 32.600 0.180 0.000 1.481 27 M HN 0.770 nan 8.290 nan 0.000 0.449 28 Q N 1.341 121.226 119.800 0.141 0.000 2.224 28 Q HA -0.191 4.149 4.340 -0.000 0.000 0.203 28 Q C 1.612 177.680 176.000 0.114 0.000 0.970 28 Q CA 1.600 57.472 55.803 0.116 0.000 0.865 28 Q CB 0.065 28.847 28.738 0.073 0.000 0.922 28 Q HN 0.724 nan 8.270 nan 0.000 0.445 29 Q N -1.011 118.869 119.800 0.133 0.000 2.364 29 Q HA -0.182 4.158 4.340 -0.000 0.000 0.209 29 Q C 0.743 176.686 176.000 -0.095 0.000 0.977 29 Q CA 1.162 56.991 55.803 0.044 0.000 0.885 29 Q CB 0.190 28.981 28.738 0.088 0.000 0.941 29 Q HN 0.441 nan 8.270 nan 0.000 0.464 30 Y N -1.660 118.661 120.300 0.036 0.000 2.422 30 Y HA -0.020 4.530 4.550 -0.000 0.000 0.291 30 Y C 2.231 178.131 175.900 0.001 0.000 1.144 30 Y CA 0.637 58.750 58.100 0.022 0.000 1.208 30 Y CB 0.068 38.560 38.460 0.053 0.000 1.195 30 Y HN 0.020 nan 8.280 nan 0.000 0.535 31 Q N 0.961 120.875 119.800 0.190 0.000 2.167 31 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 31 Q C -0.553 175.478 176.000 0.051 0.000 0.970 31 Q CA 1.289 57.153 55.803 0.102 0.000 0.855 31 Q CB -0.029 28.785 28.738 0.127 0.000 0.911 31 Q HN 0.414 nan 8.270 nan 0.000 0.438 32 N N -1.485 117.238 118.700 0.038 0.000 2.455 32 N HA 0.351 5.091 4.740 -0.000 0.000 0.278 32 N C -1.658 173.846 175.510 -0.012 0.000 1.291 32 N CA -0.255 52.802 53.050 0.013 0.000 0.780 32 N CB 1.914 40.415 38.487 0.023 0.000 1.520 32 N HN 0.085 nan 8.380 nan 0.000 0.486 33 S N 0.442 116.131 115.700 -0.017 0.000 2.579 33 S HA 0.313 4.783 4.470 -0.000 0.000 0.275 33 S C -0.113 174.478 174.600 -0.016 0.000 1.345 33 S CA -0.451 57.733 58.200 -0.027 0.000 1.031 33 S CB 0.290 63.477 63.200 -0.022 0.000 0.892 33 S HN 0.344 nan 8.310 nan 0.000 0.529 34 M N 2.529 122.116 119.600 -0.022 0.000 2.233 34 M HA 0.431 4.911 4.480 -0.000 0.000 0.355 34 M C -0.583 175.712 176.300 -0.008 0.000 1.191 34 M CA -0.564 54.728 55.300 -0.012 0.000 1.101 34 M CB 0.780 33.370 32.600 -0.018 0.000 1.592 34 M HN 0.634 nan 8.290 nan 0.000 0.461 35 D N 1.776 122.175 120.400 -0.002 0.000 2.193 35 D HA 0.574 5.214 4.640 -0.000 0.000 0.249 35 D C 0.133 176.433 176.300 0.000 0.000 1.034 35 D CA 0.095 54.095 54.000 0.000 0.000 0.902 35 D CB 1.434 42.237 40.800 0.005 0.000 1.182 35 D HN 0.617 nan 8.370 nan 0.000 0.436 36 T N -0.923 113.631 114.554 -0.000 0.000 2.924 36 T HA 0.615 4.965 4.350 -0.000 0.000 0.291 36 T C -0.411 174.290 174.700 0.002 0.000 1.045 36 T CA -0.996 61.104 62.100 0.000 0.000 1.015 36 T CB 1.918 70.784 68.868 -0.003 0.000 1.103 36 T HN -0.005 nan 8.240 nan 0.000 0.496 37 Q N 0.663 120.465 119.800 0.003 0.000 2.297 37 Q HA 0.728 5.068 4.340 -0.000 0.000 0.268 37 Q C -1.183 174.819 176.000 0.002 0.000 1.045 37 Q CA -0.955 54.850 55.803 0.004 0.000 0.861 37 Q CB 2.183 30.924 28.738 0.005 0.000 1.344 37 Q HN 0.711 nan 8.270 nan 0.000 0.452 38 L N -0.096 121.128 121.223 0.002 0.000 2.354 38 L HA 0.859 5.199 4.340 -0.000 0.000 0.269 38 L C -0.399 176.473 176.870 0.002 0.000 1.005 38 L CA 0.375 55.216 54.840 0.001 0.000 0.819 38 L CB 2.048 44.107 42.059 -0.000 0.000 1.311 38 L HN 0.727 nan 8.230 nan 0.000 0.423 39 G N 1.493 110.294 108.800 0.001 0.000 2.627 39 G HA2 0.526 4.486 3.960 -0.000 0.000 0.680 39 G HA3 0.526 4.486 3.960 -0.000 0.000 0.680 39 G C -1.286 173.615 174.900 0.002 0.000 1.341 39 G CA 0.018 45.119 45.100 0.002 0.000 0.835 39 G HN 1.179 nan 8.290 nan 0.000 0.643 66 D N -0.075 120.390 120.400 0.108 0.000 3.509 66 D HA -0.300 4.340 4.640 -0.000 0.000 0.540 66 D C 1.220 177.610 176.300 0.150 0.000 0.574 66 D CA 2.208 56.285 54.000 0.129 0.000 1.198 66 D CB -0.734 40.158 40.800 0.153 0.000 0.254 66 D HN 0.552 nan 8.370 nan 0.000 0.216 67 W N -0.079 121.219 121.300 -0.004 0.000 2.380 67 W HA -0.183 4.477 4.660 -0.000 0.000 0.317 67 W C 2.570 178.949 176.519 -0.234 0.000 1.196 67 W CA 1.050 58.306 57.345 -0.147 0.000 1.307 67 W CB -0.829 28.490 29.460 -0.235 0.000 1.157 67 W HN 0.192 nan 8.180 nan 0.000 0.483 68 F N 0.952 120.915 119.950 0.020 0.000 2.407 68 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 68 F C 2.864 178.592 175.800 -0.119 0.000 1.097 68 F CA 1.559 59.504 58.000 -0.093 0.000 1.422 68 F CB -0.972 38.063 39.000 0.058 0.000 1.067 68 F HN -0.216 nan 8.300 nan 0.000 0.539 69 S N 0.008 115.730 115.700 0.036 0.000 2.355 69 S HA -0.164 4.306 4.470 -0.000 0.000 0.222 69 S C 2.117 176.652 174.600 -0.108 0.000 1.031 69 S CA 1.249 59.443 58.200 -0.010 0.000 0.993 69 S CB -0.077 63.128 63.200 0.007 0.000 0.859 69 S HN 0.301 nan 8.310 nan 0.000 0.453 70 K N 0.524 120.809 120.400 -0.191 0.000 2.032 70 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 70 K C 2.063 178.446 176.600 -0.362 0.000 1.048 70 K CA 1.271 57.402 56.287 -0.261 0.000 0.927 70 K CB -0.436 31.877 32.500 -0.312 0.000 0.712 70 K HN 0.213 nan 8.250 nan 0.000 0.441 71 L N 1.164 122.042 121.223 -0.575 0.000 2.012 71 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 71 L C 2.309 179.044 176.870 -0.224 0.000 1.073 71 L CA 1.984 56.510 54.840 -0.522 0.000 0.748 71 L CB -0.628 40.984 42.059 -0.745 0.000 0.891 71 L HN 0.188 nan 8.230 nan 0.000 0.431 72 A N -2.068 120.679 122.820 -0.122 0.000 1.898 72 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 72 A C 2.389 179.944 177.584 -0.050 0.000 1.181 72 A CA 1.793 53.806 52.037 -0.041 0.000 0.620 72 A CB -0.880 18.124 19.000 0.007 0.000 0.819 72 A HN 0.479 nan 8.150 nan 0.000 0.442 73 S N 0.398 116.058 115.700 -0.067 0.000 2.370 73 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 73 S C 2.254 176.823 174.600 -0.051 0.000 1.033 73 S CA 1.709 59.878 58.200 -0.052 0.000 1.011 73 S CB -0.445 62.720 63.200 -0.057 0.000 0.852 73 S HN 0.894 nan 8.310 nan 0.000 0.457 74 S N 1.853 117.503 115.700 -0.085 0.000 2.537 74 S HA 0.166 4.636 4.470 -0.000 0.000 0.240 74 S C 0.770 175.362 174.600 -0.013 0.000 0.981 74 S CA 0.388 58.547 58.200 -0.068 0.000 0.948 74 S CB -0.583 62.542 63.200 -0.125 0.000 0.759 74 S HN 0.487 nan 8.310 nan 0.000 0.531 75 A N 2.046 124.869 122.820 0.007 0.000 2.540 75 A HA 0.358 4.678 4.320 -0.000 0.000 0.239 75 A C -0.031 177.634 177.584 0.135 0.000 1.061 75 A CA -0.335 51.737 52.037 0.059 0.000 0.758 75 A CB -0.496 18.524 19.000 0.034 0.000 0.991 75 A HN 0.547 nan 8.150 nan 0.000 0.502 76 F N 3.291 123.237 119.950 -0.006 0.000 2.506 76 F HA 0.311 4.838 4.527 -0.000 0.000 0.371 76 F C 0.956 176.761 175.800 0.009 0.000 1.078 76 F CA -0.232 57.769 58.000 0.002 0.000 1.195 76 F CB 0.606 39.619 39.000 0.022 0.000 1.099 76 F HN 0.375 nan 8.300 nan 0.000 0.548 77 S N 3.775 119.540 115.700 0.109 0.000 2.539 77 S HA 0.230 4.700 4.470 -0.000 0.000 0.221 77 S C 1.304 175.820 174.600 -0.139 0.000 0.987 77 S CA 0.130 58.294 58.200 -0.060 0.000 0.929 77 S CB -0.069 63.133 63.200 0.004 0.000 0.832 77 S HN 0.887 nan 8.310 nan 0.000 0.492 78 G N 1.290 110.013 108.800 -0.129 0.000 2.608 78 G HA2 0.469 4.429 3.960 -0.000 0.000 0.212 78 G HA3 0.469 4.429 3.960 -0.000 0.000 0.212 78 G C -0.622 174.152 174.900 -0.211 0.000 1.572 78 G CA -0.060 45.018 45.100 -0.037 0.000 1.064 78 G HN 0.329 nan 8.290 nan 0.000 0.556 79 L N -2.284 118.938 121.223 -0.001 0.000 2.422 79 L HA 0.579 4.919 4.340 -0.000 0.000 0.264 79 L C -0.418 176.631 176.870 0.299 0.000 0.984 79 L CA -0.654 54.217 54.840 0.052 0.000 0.819 79 L CB 2.311 44.405 42.059 0.059 0.000 1.330 79 L HN 0.408 nan 8.230 nan 0.000 0.410 80 F N 1.596 121.637 119.950 0.152 0.000 2.720 80 F HA 0.483 5.010 4.527 -0.000 0.000 0.301 80 F C 1.248 177.112 175.800 0.107 0.000 1.103 80 F CA 0.129 58.266 58.000 0.227 0.000 1.291 80 F CB 0.266 39.429 39.000 0.273 0.000 1.086 80 F HN 0.505 nan 8.300 nan 0.000 0.592 81 G N 0.560 109.527 108.800 0.279 0.000 2.467 81 G HA2 0.359 4.319 3.960 -0.000 0.000 0.243 81 G HA3 0.359 4.319 3.960 -0.000 0.000 0.243 81 G C -0.757 174.227 174.900 0.141 0.000 1.521 81 G CA 0.141 45.351 45.100 0.183 0.000 1.055 81 G HN 0.466 nan 8.290 nan 0.000 0.553 82 A N -1.481 121.393 122.820 0.090 0.000 2.365 82 A HA 0.635 4.955 4.320 -0.000 0.000 0.318 82 A C -1.131 176.482 177.584 0.049 0.000 1.091 82 A CA -0.498 51.575 52.037 0.062 0.000 0.763 82 A CB 1.797 20.826 19.000 0.049 0.000 1.248 82 A HN 0.805 nan 8.150 nan 0.000 0.442 83 L N 2.125 123.371 121.223 0.038 0.000 2.282 83 L HA 0.692 5.032 4.340 -0.000 0.000 0.288 83 L C -0.968 175.915 176.870 0.022 0.000 1.033 83 L CA -0.466 54.391 54.840 0.029 0.000 0.807 83 L CB 1.185 43.260 42.059 0.026 0.000 1.209 83 L HN 0.663 nan 8.230 nan 0.000 0.423 84 L N 6.446 127.680 121.223 0.018 0.000 2.296 84 L HA 0.847 5.187 4.340 -0.000 0.000 0.286 84 L C 0.264 177.140 176.870 0.011 0.000 1.023 84 L CA 0.636 55.484 54.840 0.014 0.000 0.812 84 L CB 0.998 43.064 42.059 0.013 0.000 1.223 84 L HN 1.080 nan 8.230 nan 0.000 0.421 85 A N 0.000 122.826 122.820 0.009 0.000 0.000 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 85 A CA 0.000 52.041 52.037 0.007 0.000 0.000 85 A CB 0.000 19.003 19.000 0.006 0.000 0.000 85 A HN 0.000 nan 8.150 nan 0.000 0.000