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 1fmd_1_4 DATA FIRST_RESID 15 DATA SEQUENCE SGNTGSIINN YYMQQYQNSM DTQLGXXXXX 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 0.000 174.612 174.600 0.020 0.000 0.000 15 S CA 0.000 58.213 58.200 0.021 0.000 0.000 15 S CB 0.000 63.214 63.200 0.023 0.000 0.000 16 G N 2.222 111.034 108.800 0.020 0.000 2.829 16 G HA2 0.395 4.355 3.960 -0.000 0.000 0.173 16 G HA3 0.395 4.355 3.960 -0.000 0.000 0.173 16 G C -0.355 174.555 174.900 0.017 0.000 1.476 16 G CA -0.196 44.915 45.100 0.019 0.000 1.072 16 G HN 0.565 nan 8.290 nan 0.000 0.577 17 N N 1.060 119.769 118.700 0.016 0.000 2.671 17 N HA 0.136 4.875 4.740 -0.000 0.000 0.274 17 N C -1.036 174.484 175.510 0.018 0.000 1.188 17 N CA 0.319 53.378 53.050 0.015 0.000 1.065 17 N CB -0.229 38.265 38.487 0.013 0.000 1.415 17 N HN 0.179 nan 8.380 nan 0.000 0.511 18 T N 0.763 115.329 114.554 0.019 0.000 3.071 18 T HA 0.471 4.821 4.350 -0.000 0.000 0.311 18 T C 0.223 174.936 174.700 0.021 0.000 1.042 18 T CA -0.685 61.428 62.100 0.022 0.000 1.028 18 T CB 1.694 70.577 68.868 0.026 0.000 1.068 18 T HN 0.331 nan 8.240 nan 0.000 0.451 19 G N 1.601 110.414 108.800 0.021 0.000 4.988 19 G HA2 0.419 4.378 3.960 -0.000 0.000 0.227 19 G HA3 0.419 4.378 3.960 -0.000 0.000 0.227 19 G C -0.207 174.705 174.900 0.020 0.000 0.955 19 G CA -0.447 44.664 45.100 0.019 0.000 0.784 19 G HN 0.616 nan 8.290 nan 0.000 0.537 20 S N 0.508 116.222 115.700 0.024 0.000 2.525 20 S HA 0.341 4.811 4.470 -0.000 0.000 0.278 20 S C 1.685 176.298 174.600 0.023 0.000 1.234 20 S CA -0.726 57.489 58.200 0.025 0.000 1.058 20 S CB 1.498 64.718 63.200 0.033 0.000 0.983 20 S HN 0.479 nan 8.310 nan 0.000 0.495 21 I N 0.423 121.004 120.570 0.019 0.000 2.584 21 I HA 0.167 4.337 4.170 -0.000 0.000 0.255 21 I C 0.527 176.654 176.117 0.017 0.000 1.145 21 I CA 0.193 61.503 61.300 0.017 0.000 1.462 21 I CB -0.242 37.766 38.000 0.013 0.000 1.102 21 I HN 0.526 nan 8.210 nan 0.000 0.433 22 I N 1.838 122.420 120.570 0.020 0.000 2.472 22 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 22 I C 0.213 176.346 176.117 0.026 0.000 1.016 22 I CA -0.607 60.705 61.300 0.019 0.000 1.348 22 I CB 0.353 38.364 38.000 0.019 0.000 1.417 22 I HN 0.156 nan 8.210 nan 0.000 0.521 23 N N 4.008 122.720 118.700 0.020 0.000 2.453 23 N HA -0.012 4.728 4.740 -0.000 0.000 0.253 23 N C -0.178 175.356 175.510 0.040 0.000 1.252 23 N CA -0.395 52.671 53.050 0.026 0.000 0.917 23 N CB 0.213 38.709 38.487 0.014 0.000 1.117 23 N HN 0.793 nan 8.380 nan 0.000 0.442 24 N N 0.184 118.922 118.700 0.063 0.000 2.353 24 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 24 N C 0.519 176.075 175.510 0.076 0.000 1.240 24 N CA 0.162 53.276 53.050 0.106 0.000 0.862 24 N CB 0.261 38.838 38.487 0.149 0.000 1.086 24 N HN 0.604 nan 8.380 nan 0.000 0.453 25 Y N 4.572 124.805 120.300 -0.111 0.000 2.373 25 Y HA -0.036 4.514 4.550 -0.000 0.000 0.293 25 Y C -0.256 175.422 175.900 -0.370 0.000 1.129 25 Y CA 1.052 58.976 58.100 -0.292 0.000 1.226 25 Y CB -0.014 38.158 38.460 -0.479 0.000 1.000 25 Y HN 0.484 nan 8.280 nan 0.000 0.549 26 Y N 0.548 121.014 120.300 0.277 0.000 2.335 26 Y HA 0.327 4.877 4.550 -0.000 0.000 0.323 26 Y C 0.492 176.474 175.900 0.137 0.000 1.224 26 Y CA -1.264 56.961 58.100 0.207 0.000 1.241 26 Y CB 0.561 39.133 38.460 0.188 0.000 1.235 26 Y HN -0.184 nan 8.280 nan 0.000 0.492 27 M N 1.773 121.560 119.600 0.312 0.000 2.250 27 M HA -0.041 4.439 4.480 -0.000 0.000 0.325 27 M C 1.530 177.961 176.300 0.218 0.000 1.084 27 M CA 0.386 55.821 55.300 0.226 0.000 1.161 27 M CB 0.475 33.231 32.600 0.260 0.000 1.481 27 M HN 0.755 nan 8.290 nan 0.000 0.449 28 Q N 1.494 121.368 119.800 0.123 0.000 2.364 28 Q HA -0.180 4.160 4.340 -0.000 0.000 0.207 28 Q C 1.552 177.585 176.000 0.055 0.000 0.970 28 Q CA 1.419 57.277 55.803 0.092 0.000 0.888 28 Q CB 0.098 28.869 28.738 0.055 0.000 0.951 28 Q HN 0.771 nan 8.270 nan 0.000 0.469 29 Q N -1.004 118.805 119.800 0.013 0.000 2.297 29 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 29 Q C 0.606 176.482 176.000 -0.207 0.000 0.962 29 Q CA 0.990 56.720 55.803 -0.122 0.000 0.879 29 Q CB 0.230 28.841 28.738 -0.211 0.000 0.947 29 Q HN 0.425 nan 8.270 nan 0.000 0.462 30 Y N -1.287 119.042 120.300 0.049 0.000 2.500 30 Y HA 0.030 4.580 4.550 -0.000 0.000 0.284 30 Y C 2.176 178.087 175.900 0.018 0.000 1.118 30 Y CA 0.608 58.729 58.100 0.034 0.000 1.241 30 Y CB 0.076 38.569 38.460 0.055 0.000 1.171 30 Y HN 0.079 nan 8.280 nan 0.000 0.540 31 Q N 1.012 120.937 119.800 0.208 0.000 2.124 31 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 31 Q C -0.347 175.698 176.000 0.076 0.000 0.977 31 Q CA 1.461 57.340 55.803 0.127 0.000 0.850 31 Q CB -0.024 28.801 28.738 0.145 0.000 0.901 31 Q HN 0.430 nan 8.270 nan 0.000 0.429 32 N N -1.611 117.125 118.700 0.061 0.000 3.038 32 N HA 0.412 5.152 4.740 -0.000 0.000 0.307 32 N C -1.670 173.847 175.510 0.013 0.000 1.441 32 N CA -0.257 52.813 53.050 0.033 0.000 0.772 32 N CB 1.793 40.298 38.487 0.031 0.000 1.651 32 N HN 0.081 nan 8.380 nan 0.000 0.593 33 S N 0.150 115.854 115.700 0.007 0.000 2.585 33 S HA 0.529 4.999 4.470 -0.000 0.000 0.277 33 S C -0.411 174.184 174.600 -0.008 0.000 1.241 33 S CA -0.806 57.391 58.200 -0.005 0.000 1.041 33 S CB 0.493 63.693 63.200 -0.001 0.000 0.987 33 S HN 0.316 nan 8.310 nan 0.000 0.512 34 M N 2.893 122.482 119.600 -0.019 0.000 2.264 34 M HA 0.423 4.903 4.480 -0.000 0.000 0.352 34 M C -0.853 175.441 176.300 -0.011 0.000 1.173 34 M CA -0.463 54.827 55.300 -0.017 0.000 1.075 34 M CB 0.704 33.286 32.600 -0.030 0.000 1.621 34 M HN 0.618 nan 8.290 nan 0.000 0.457 35 D N 1.757 122.154 120.400 -0.006 0.000 2.253 35 D HA 0.560 5.200 4.640 -0.000 0.000 0.249 35 D C 0.326 176.624 176.300 -0.005 0.000 1.049 35 D CA -0.055 53.943 54.000 -0.003 0.000 0.929 35 D CB 1.131 41.933 40.800 0.002 0.000 1.176 35 D HN 0.602 nan 8.370 nan 0.000 0.437 36 T N -1.675 112.876 114.554 -0.004 0.000 2.932 36 T HA 0.652 5.002 4.350 -0.000 0.000 0.289 36 T C -0.261 174.438 174.700 -0.002 0.000 1.039 36 T CA -0.923 61.175 62.100 -0.005 0.000 1.024 36 T CB 2.015 70.879 68.868 -0.007 0.000 1.090 36 T HN 0.071 nan 8.240 nan 0.000 0.496 37 Q N 0.306 120.105 119.800 -0.002 0.000 2.297 37 Q HA 0.803 5.143 4.340 -0.000 0.000 0.268 37 Q C -1.433 174.566 176.000 -0.002 0.000 1.045 37 Q CA -0.995 54.808 55.803 -0.001 0.000 0.861 37 Q CB 1.840 30.579 28.738 0.001 0.000 1.344 37 Q HN 0.838 nan 8.270 nan 0.000 0.452 38 L N 0.409 121.631 121.223 -0.002 0.000 2.562 38 L HA 0.944 5.284 4.340 -0.000 0.000 0.266 38 L C -0.882 175.986 176.870 -0.003 0.000 0.949 38 L CA 0.067 54.905 54.840 -0.003 0.000 0.879 38 L CB 1.671 43.728 42.059 -0.004 0.000 1.278 38 L HN 0.622 nan 8.230 nan 0.000 0.404 66 D N 1.717 122.170 120.400 0.088 0.000 2.596 66 D HA 0.322 4.962 4.640 -0.000 0.000 0.234 66 D C 0.890 177.294 176.300 0.173 0.000 1.181 66 D CA -0.406 53.677 54.000 0.137 0.000 0.856 66 D CB 1.677 42.565 40.800 0.145 0.000 1.498 66 D HN 0.495 nan 8.370 nan 0.000 0.446 67 W N 1.714 122.990 121.300 -0.040 0.000 2.405 67 W HA -0.499 4.161 4.660 -0.000 0.000 0.357 67 W C 1.123 177.510 176.519 -0.221 0.000 1.668 67 W CA 1.834 59.088 57.345 -0.152 0.000 1.656 67 W CB -1.081 28.228 29.460 -0.251 0.000 0.945 67 W HN 0.580 nan 8.180 nan 0.000 0.478 68 F N 1.086 121.075 119.950 0.065 0.000 2.202 68 F HA -0.238 4.288 4.527 -0.000 0.000 0.301 68 F C 2.935 178.652 175.800 -0.138 0.000 1.082 68 F CA 2.316 60.253 58.000 -0.104 0.000 1.313 68 F CB -1.475 37.575 39.000 0.083 0.000 1.024 68 F HN -0.030 nan 8.300 nan 0.000 0.495 69 S N 0.158 115.897 115.700 0.065 0.000 2.353 69 S HA -0.247 4.223 4.470 -0.000 0.000 0.222 69 S C 2.122 176.673 174.600 -0.081 0.000 1.035 69 S CA 1.782 59.994 58.200 0.019 0.000 1.025 69 S CB -0.212 63.015 63.200 0.044 0.000 0.902 69 S HN 0.392 nan 8.310 nan 0.000 0.440 70 K N 0.429 120.730 120.400 -0.166 0.000 2.026 70 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 70 K C 2.149 178.559 176.600 -0.317 0.000 1.048 70 K CA 1.415 57.567 56.287 -0.224 0.000 0.929 70 K CB -0.481 31.864 32.500 -0.258 0.000 0.713 70 K HN 0.339 nan 8.250 nan 0.000 0.439 71 L N 1.285 122.187 121.223 -0.535 0.000 2.083 71 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 71 L C 2.217 178.952 176.870 -0.225 0.000 1.083 71 L CA 1.708 56.231 54.840 -0.528 0.000 0.752 71 L CB -0.620 40.923 42.059 -0.860 0.000 0.899 71 L HN 0.148 nan 8.230 nan 0.000 0.433 72 A N -1.158 121.584 122.820 -0.130 0.000 1.902 72 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 72 A C 2.332 179.893 177.584 -0.038 0.000 1.181 72 A CA 1.980 53.995 52.037 -0.036 0.000 0.623 72 A CB -0.910 18.093 19.000 0.005 0.000 0.818 72 A HN 0.579 nan 8.150 nan 0.000 0.443 73 S N 0.763 116.428 115.700 -0.059 0.000 2.406 73 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 73 S C 1.924 176.502 174.600 -0.038 0.000 1.020 73 S CA 1.262 59.437 58.200 -0.041 0.000 0.965 73 S CB -0.478 62.694 63.200 -0.048 0.000 0.798 73 S HN 0.857 nan 8.310 nan 0.000 0.488 74 S N 1.763 117.420 115.700 -0.071 0.000 2.660 74 S HA 0.365 4.835 4.470 -0.000 0.000 0.228 74 S C 0.627 175.225 174.600 -0.004 0.000 0.966 74 S CA 0.013 58.179 58.200 -0.056 0.000 0.940 74 S CB -0.613 62.523 63.200 -0.107 0.000 0.773 74 S HN 0.494 nan 8.310 nan 0.000 0.535 75 A N 2.320 125.152 122.820 0.019 0.000 2.450 75 A HA 0.464 4.784 4.320 -0.000 0.000 0.255 75 A C -0.041 177.639 177.584 0.161 0.000 1.096 75 A CA -0.506 51.576 52.037 0.074 0.000 0.778 75 A CB -0.269 18.759 19.000 0.046 0.000 1.031 75 A HN 0.454 nan 8.150 nan 0.000 0.494 76 F N 2.969 122.924 119.950 0.008 0.000 2.538 76 F HA 0.329 4.856 4.527 -0.000 0.000 0.371 76 F C 0.743 176.558 175.800 0.025 0.000 1.087 76 F CA -0.032 57.981 58.000 0.023 0.000 1.250 76 F CB 0.873 39.904 39.000 0.053 0.000 1.110 76 F HN 0.384 nan 8.300 nan 0.000 0.570 77 S N 3.211 119.100 115.700 0.315 0.000 2.847 77 S HA 0.247 4.717 4.470 -0.000 0.000 0.254 77 S C 1.073 175.665 174.600 -0.014 0.000 1.039 77 S CA -0.032 58.179 58.200 0.019 0.000 1.113 77 S CB 0.379 63.616 63.200 0.061 0.000 1.092 77 S HN 0.857 nan 8.310 nan 0.000 0.620 78 G N 1.743 110.617 108.800 0.124 0.000 3.107 78 G HA2 0.385 4.345 3.960 -0.000 0.000 0.155 78 G HA3 0.385 4.345 3.960 -0.000 0.000 0.155 78 G C 0.457 175.353 174.900 -0.007 0.000 1.875 78 G CA 0.471 45.695 45.100 0.206 0.000 1.004 78 G HN 0.278 nan 8.290 nan 0.000 0.480 79 L N -3.734 117.565 121.223 0.128 0.000 3.195 79 L HA 0.419 4.758 4.340 -0.000 0.000 0.290 79 L C 1.012 178.038 176.870 0.260 0.000 1.092 79 L CA 0.122 55.014 54.840 0.086 0.000 1.094 79 L CB 0.423 42.532 42.059 0.083 0.000 1.743 79 L HN 0.449 nan 8.230 nan 0.000 0.579 80 F N -0.056 120.047 119.950 0.255 0.000 2.691 80 F HA -0.328 4.199 4.527 -0.000 0.000 0.487 80 F C 1.209 177.080 175.800 0.118 0.000 0.547 80 F CA 1.239 59.394 58.000 0.258 0.000 0.988 80 F CB -1.270 37.896 39.000 0.277 0.000 1.675 80 F HN 0.148 nan 8.300 nan 0.000 0.269 81 G N -0.821 108.161 108.800 0.304 0.000 3.229 81 G HA2 0.616 4.576 3.960 -0.000 0.000 0.165 81 G HA3 0.616 4.576 3.960 -0.000 0.000 0.165 81 G C -0.401 174.573 174.900 0.123 0.000 1.753 81 G CA 0.288 45.506 45.100 0.197 0.000 1.054 81 G HN 1.271 nan 8.290 nan 0.000 0.544 82 A N -1.142 121.728 122.820 0.083 0.000 2.509 82 A HA 0.529 4.849 4.320 -0.000 0.000 0.282 82 A C -1.368 176.242 177.584 0.044 0.000 1.054 82 A CA -0.445 51.625 52.037 0.055 0.000 0.820 82 A CB 1.297 20.325 19.000 0.046 0.000 1.333 82 A HN 0.859 nan 8.150 nan 0.000 0.409 83 L N 2.751 123.996 121.223 0.037 0.000 2.326 83 L HA 0.765 5.105 4.340 -0.000 0.000 0.278 83 L C -0.548 176.334 176.870 0.021 0.000 1.092 83 L CA -0.439 54.418 54.840 0.028 0.000 0.810 83 L CB 1.137 43.213 42.059 0.028 0.000 1.153 83 L HN 0.704 nan 8.230 nan 0.000 0.439 84 L N 6.356 127.589 121.223 0.017 0.000 2.346 84 L HA 0.863 5.203 4.340 -0.000 0.000 0.276 84 L C 0.020 176.897 176.870 0.010 0.000 1.006 84 L CA 0.425 55.273 54.840 0.013 0.000 0.817 84 L CB 1.232 43.298 42.059 0.012 0.000 1.272 84 L HN 1.149 nan 8.230 nan 0.000 0.421 85 A N 0.000 122.825 122.820 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