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 3e90_1_A DATA FIRST_RESID 51 DATA SEQUENCE DMWIERTADI SWESDAEITG SSERVDVRLD DDGNFQLMND PGAGGGG 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 51 D HA 0.000 nan 4.640 nan 0.000 0.175 51 D C 0.000 176.438 176.300 0.230 0.000 2.045 51 D CA 0.000 54.092 54.000 0.154 0.000 0.868 51 D CB 0.000 40.865 40.800 0.108 0.000 0.688 52 M N 1.079 120.801 119.600 0.202 0.000 2.395 52 M HA 0.656 5.136 4.480 -0.000 0.000 0.307 52 M C -1.630 174.822 176.300 0.253 0.000 1.091 52 M CA -0.716 54.667 55.300 0.139 0.000 0.919 52 M CB 2.036 34.640 32.600 0.008 0.000 1.662 52 M HN 0.272 nan 8.290 nan 0.000 0.440 53 W N 3.763 125.065 121.300 0.002 0.000 3.017 53 W HA 0.903 5.563 4.660 0.000 0.000 0.341 53 W C -1.803 174.718 176.519 0.003 0.000 1.180 53 W CA -1.042 56.304 57.345 0.002 0.000 1.097 53 W CB 0.619 30.081 29.460 0.002 0.000 1.468 53 W HN 0.612 nan 8.180 nan 0.000 0.584 54 I N -0.756 119.919 120.570 0.175 0.000 2.730 54 I HA 0.669 4.839 4.170 -0.000 0.000 0.298 54 I C -1.188 175.023 176.117 0.156 0.000 1.089 54 I CA -1.298 60.026 61.300 0.040 0.000 1.041 54 I CB 2.491 40.508 38.000 0.029 0.000 1.235 54 I HN 0.637 nan 8.210 nan 0.000 0.423 55 E N 4.367 124.618 120.200 0.086 0.000 2.224 55 E HA 0.415 4.765 4.350 -0.000 0.000 0.265 55 E C -1.125 175.508 176.600 0.055 0.000 0.878 55 E CA -0.948 55.519 56.400 0.113 0.000 0.759 55 E CB 2.720 32.506 29.700 0.144 0.000 1.164 55 E HN 0.525 nan 8.360 nan 0.000 0.414 56 R N 1.219 121.750 120.500 0.052 0.000 2.590 56 R HA 0.086 4.426 4.340 -0.000 0.000 0.274 56 R C 0.281 176.598 176.300 0.028 0.000 1.061 56 R CA 0.786 56.906 56.100 0.033 0.000 1.081 56 R CB 0.651 30.970 30.300 0.032 0.000 0.984 56 R HN 0.607 nan 8.270 nan 0.000 0.448 57 T N 0.811 115.376 114.554 0.018 0.000 3.186 57 T HA 0.395 4.745 4.350 -0.000 0.000 0.292 57 T C -1.241 173.464 174.700 0.009 0.000 0.915 57 T CA 0.425 62.534 62.100 0.014 0.000 0.902 57 T CB 0.382 69.255 68.868 0.008 0.000 1.192 57 T HN 0.744 nan 8.240 nan 0.000 0.563 58 A N 0.519 123.345 122.820 0.010 0.000 2.583 58 A HA 0.588 4.908 4.320 -0.000 0.000 0.292 58 A C -1.866 175.725 177.584 0.012 0.000 1.045 58 A CA -0.824 51.218 52.037 0.008 0.000 0.672 58 A CB 0.675 19.677 19.000 0.002 0.000 1.283 58 A HN 0.188 nan 8.150 nan 0.000 0.419 59 D N 0.277 120.685 120.400 0.014 0.000 2.383 59 D HA 0.476 5.116 4.640 -0.000 0.000 0.248 59 D C -0.114 176.200 176.300 0.023 0.000 1.170 59 D CA 0.231 54.243 54.000 0.019 0.000 0.977 59 D CB 0.858 41.672 40.800 0.022 0.000 1.120 59 D HN 0.445 nan 8.370 nan 0.000 0.481 60 I N 1.096 121.684 120.570 0.030 0.000 2.291 60 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 60 I C 0.227 176.377 176.117 0.055 0.000 1.050 60 I CA -0.046 61.277 61.300 0.038 0.000 1.245 60 I CB 0.357 38.379 38.000 0.037 0.000 1.405 60 I HN 0.268 nan 8.210 nan 0.000 0.478 61 S N 5.588 121.330 115.700 0.070 0.000 2.611 61 S HA 0.293 4.763 4.470 -0.000 0.000 0.270 61 S C -1.548 173.147 174.600 0.158 0.000 1.131 61 S CA -1.028 57.239 58.200 0.112 0.000 0.826 61 S CB 1.578 64.831 63.200 0.089 0.000 1.095 61 S HN 0.619 nan 8.310 nan 0.000 0.461 62 W N 2.119 123.419 121.300 0.000 0.000 2.316 62 W HA 0.465 5.125 4.660 0.000 0.000 0.311 62 W C -1.017 175.502 176.519 -0.000 0.000 1.217 62 W CA -0.062 57.283 57.345 -0.001 0.000 1.199 62 W CB 1.106 30.565 29.460 -0.001 0.000 1.202 62 W HN 0.746 nan 8.180 nan 0.000 0.528 63 E N 3.185 123.201 120.200 -0.308 0.000 2.109 63 E HA 0.030 4.380 4.350 -0.000 0.000 0.278 63 E C 1.298 177.712 176.600 -0.310 0.000 0.954 63 E CA -0.013 56.262 56.400 -0.208 0.000 0.779 63 E CB 1.794 31.382 29.700 -0.187 0.000 1.093 63 E HN 0.561 nan 8.360 nan 0.000 0.401 64 S N 2.125 117.806 115.700 -0.031 0.000 2.383 64 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 64 S C 0.697 175.279 174.600 -0.029 0.000 1.030 64 S CA 1.068 59.304 58.200 0.059 0.000 1.002 64 S CB 0.076 63.349 63.200 0.121 0.000 0.829 64 S HN 0.351 nan 8.310 nan 0.000 0.467 65 D N 2.346 122.711 120.400 -0.059 0.000 2.722 65 D HA 0.518 5.158 4.640 -0.000 0.000 0.239 65 D C 0.107 176.346 176.300 -0.102 0.000 1.249 65 D CA 0.123 54.087 54.000 -0.059 0.000 0.830 65 D CB 0.481 41.262 40.800 -0.032 0.000 1.025 65 D HN 0.547 nan 8.370 nan 0.000 0.486 66 A N 0.986 123.699 122.820 -0.178 0.000 2.388 66 A HA 0.138 4.458 4.320 -0.000 0.000 0.257 66 A C 0.645 178.139 177.584 -0.150 0.000 1.095 66 A CA -0.391 51.524 52.037 -0.203 0.000 0.791 66 A CB 0.704 19.494 19.000 -0.350 0.000 1.029 66 A HN 0.244 nan 8.150 nan 0.000 0.489 67 E N 1.674 121.804 120.200 -0.116 0.000 2.415 67 E HA 0.231 4.581 4.350 -0.000 0.000 0.262 67 E C -0.818 175.731 176.600 -0.085 0.000 1.038 67 E CA -0.019 56.331 56.400 -0.083 0.000 0.921 67 E CB 0.293 29.953 29.700 -0.067 0.000 0.950 67 E HN 0.506 nan 8.360 nan 0.000 0.438 68 I N 3.209 123.744 120.570 -0.059 0.000 2.392 68 I HA 0.324 4.494 4.170 -0.000 0.000 0.295 68 I C 0.231 176.326 176.117 -0.037 0.000 0.985 68 I CA -0.440 60.832 61.300 -0.047 0.000 1.221 68 I CB 1.833 39.816 38.000 -0.029 0.000 1.366 68 I HN 0.461 nan 8.210 nan 0.000 0.467 69 T N 3.513 118.046 114.554 -0.034 0.000 2.886 69 T HA 0.640 4.990 4.350 -0.000 0.000 0.330 69 T C -0.699 173.988 174.700 -0.023 0.000 1.488 69 T CA 0.233 62.316 62.100 -0.028 0.000 1.054 69 T CB 1.472 70.322 68.868 -0.031 0.000 1.348 69 T HN 1.322 nan 8.240 nan 0.000 0.489 70 G N 2.142 110.931 108.800 -0.019 0.000 2.719 70 G HA2 0.258 4.218 3.960 -0.000 0.000 0.686 70 G HA3 0.258 4.218 3.960 -0.000 0.000 0.686 70 G C -0.346 174.546 174.900 -0.013 0.000 1.201 70 G CA -0.110 44.980 45.100 -0.017 0.000 0.768 70 G HN 1.811 nan 8.290 nan 0.000 0.629 71 S N -0.043 115.649 115.700 -0.014 0.000 2.608 71 S HA 0.832 5.302 4.470 -0.000 0.000 0.291 71 S C 0.293 174.885 174.600 -0.013 0.000 1.146 71 S CA 0.026 58.220 58.200 -0.011 0.000 1.043 71 S CB 2.076 65.269 63.200 -0.012 0.000 1.037 71 S HN 1.527 nan 8.310 nan 0.000 0.520 72 S N 2.444 118.138 115.700 -0.010 0.000 2.416 72 S HA 0.369 4.839 4.470 -0.000 0.000 0.287 72 S C -0.297 174.294 174.600 -0.016 0.000 1.139 72 S CA -0.696 57.497 58.200 -0.012 0.000 1.058 72 S CB 0.137 63.333 63.200 -0.006 0.000 0.967 72 S HN 0.659 nan 8.310 nan 0.000 0.495 73 E N 2.326 122.513 120.200 -0.023 0.000 2.222 73 E HA 0.438 4.788 4.350 -0.000 0.000 0.267 73 E C -0.278 176.305 176.600 -0.028 0.000 0.963 73 E CA -0.760 55.625 56.400 -0.025 0.000 0.837 73 E CB 1.288 30.970 29.700 -0.030 0.000 1.183 73 E HN 0.447 nan 8.360 nan 0.000 0.403 74 R N 0.613 121.098 120.500 -0.024 0.000 2.371 74 R HA 0.458 4.798 4.340 -0.000 0.000 0.312 74 R C -0.903 175.382 176.300 -0.025 0.000 0.980 74 R CA -0.464 55.622 56.100 -0.024 0.000 0.867 74 R CB 1.226 31.517 30.300 -0.015 0.000 1.163 74 R HN 0.117 nan 8.270 nan 0.000 0.492 75 V N 2.080 121.973 119.914 -0.035 0.000 2.604 75 V HA 0.259 4.379 4.120 -0.000 0.000 0.305 75 V C -0.221 175.859 176.094 -0.023 0.000 1.043 75 V CA -1.014 61.267 62.300 -0.033 0.000 0.888 75 V CB 2.257 34.049 31.823 -0.051 0.000 0.995 75 V HN 0.588 nan 8.190 nan 0.000 0.429 76 D N 3.047 123.443 120.400 -0.007 0.000 2.264 76 D HA 0.544 5.184 4.640 -0.000 0.000 0.250 76 D C -0.062 176.251 176.300 0.022 0.000 1.113 76 D CA 0.316 54.321 54.000 0.008 0.000 0.871 76 D CB 2.082 42.889 40.800 0.011 0.000 1.167 76 D HN 0.564 nan 8.370 nan 0.000 0.447 77 V N 0.278 120.221 119.914 0.048 0.000 3.165 77 V HA 0.749 4.869 4.120 -0.000 0.000 0.309 77 V C -1.021 175.143 176.094 0.118 0.000 1.267 77 V CA -0.978 61.379 62.300 0.095 0.000 1.067 77 V CB 2.897 34.806 31.823 0.143 0.000 1.082 77 V HN 0.337 nan 8.190 nan 0.000 0.451 78 R N 0.580 121.167 120.500 0.144 0.000 2.771 78 R HA 0.735 5.075 4.340 -0.000 0.000 0.274 78 R C -1.889 174.461 176.300 0.083 0.000 0.987 78 R CA -0.615 55.541 56.100 0.094 0.000 0.908 78 R CB 1.979 32.308 30.300 0.048 0.000 1.213 78 R HN 0.859 nan 8.270 nan 0.000 0.468 79 L N 2.473 123.689 121.223 -0.011 0.000 2.319 79 L HA 0.352 4.692 4.340 -0.000 0.000 0.281 79 L C -0.663 176.130 176.870 -0.129 0.000 1.005 79 L CA -0.472 54.260 54.840 -0.179 0.000 0.828 79 L CB 1.125 43.015 42.059 -0.280 0.000 1.227 79 L HN 0.624 nan 8.230 nan 0.000 0.415 80 D N 1.632 121.956 120.400 -0.127 0.000 2.451 80 D HA 0.146 4.786 4.640 -0.000 0.000 0.259 80 D C 0.250 176.494 176.300 -0.092 0.000 1.201 80 D CA -0.315 53.635 54.000 -0.083 0.000 1.028 80 D CB 0.645 41.411 40.800 -0.057 0.000 1.095 80 D HN 0.499 nan 8.370 nan 0.000 0.539 81 D N -0.901 119.461 120.400 -0.063 0.000 2.350 81 D HA -0.090 4.550 4.640 -0.000 0.000 0.216 81 D C 0.269 176.533 176.300 -0.060 0.000 0.968 81 D CA 0.722 54.688 54.000 -0.057 0.000 0.894 81 D CB -0.001 40.776 40.800 -0.038 0.000 0.909 81 D HN 0.410 nan 8.370 nan 0.000 0.520 82 D N -0.396 119.965 120.400 -0.065 0.000 2.349 82 D HA 0.116 4.756 4.640 -0.000 0.000 0.214 82 D C 1.366 177.616 176.300 -0.083 0.000 1.063 82 D CA 0.205 54.169 54.000 -0.060 0.000 0.847 82 D CB 0.807 41.580 40.800 -0.045 0.000 0.933 82 D HN 0.192 nan 8.370 nan 0.000 0.513 83 G N 1.667 110.391 108.800 -0.127 0.000 2.149 83 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.235 83 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.235 83 G C -0.047 174.712 174.900 -0.235 0.000 1.018 83 G CA -0.435 44.551 45.100 -0.190 0.000 0.728 83 G HN 0.179 nan 8.290 nan 0.000 0.508 84 N N -0.120 118.462 118.700 -0.198 0.000 2.419 84 N HA 0.556 5.296 4.740 -0.000 0.000 0.277 84 N C -0.191 175.214 175.510 -0.175 0.000 1.006 84 N CA -0.263 52.707 53.050 -0.135 0.000 0.923 84 N CB 0.904 39.363 38.487 -0.048 0.000 1.140 84 N HN 0.115 nan 8.380 nan 0.000 0.488 85 F N 1.122 121.070 119.950 -0.002 0.000 2.399 85 F HA 0.180 4.707 4.527 -0.000 0.000 0.342 85 F C 0.987 176.786 175.800 -0.002 0.000 1.106 85 F CA -0.056 57.943 58.000 -0.002 0.000 1.196 85 F CB 0.888 39.888 39.000 -0.001 0.000 1.163 85 F HN 0.071 nan 8.300 nan 0.000 0.547 86 Q N 4.028 123.947 119.800 0.198 0.000 2.323 86 Q HA 0.458 4.798 4.340 -0.000 0.000 0.271 86 Q C -0.758 175.296 176.000 0.090 0.000 1.048 86 Q CA -0.671 55.197 55.803 0.108 0.000 0.792 86 Q CB 2.920 31.693 28.738 0.059 0.000 1.280 86 Q HN 0.602 nan 8.270 nan 0.000 0.441 87 L N 1.843 123.103 121.223 0.061 0.000 2.439 87 L HA 0.334 4.674 4.340 -0.000 0.000 0.259 87 L C 1.912 178.801 176.870 0.032 0.000 1.129 87 L CA -0.312 54.552 54.840 0.040 0.000 0.803 87 L CB 0.493 42.567 42.059 0.025 0.000 1.161 87 L HN 0.691 nan 8.230 nan 0.000 0.462 88 M N 1.161 120.775 119.600 0.023 0.000 2.108 88 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 88 M C 1.073 177.382 176.300 0.015 0.000 1.066 88 M CA 1.850 57.162 55.300 0.019 0.000 1.107 88 M CB -0.012 32.597 32.600 0.014 0.000 1.356 88 M HN 0.588 nan 8.290 nan 0.000 0.406 89 N N 0.908 119.616 118.700 0.013 0.000 2.314 89 N HA 0.047 4.787 4.740 -0.000 0.000 0.200 89 N C -0.815 174.702 175.510 0.012 0.000 1.135 89 N CA 0.206 53.263 53.050 0.011 0.000 0.835 89 N CB -0.130 38.362 38.487 0.008 0.000 0.989 89 N HN 0.344 nan 8.380 nan 0.000 0.478 90 D N 0.692 121.102 120.400 0.016 0.000 2.341 90 D HA 0.103 4.743 4.640 -0.000 0.000 0.245 90 D C -1.125 175.183 176.300 0.014 0.000 1.106 90 D CA -1.587 52.423 54.000 0.017 0.000 0.905 90 D CB 0.964 41.779 40.800 0.025 0.000 1.202 90 D HN -0.033 nan 8.370 nan 0.000 0.426 91 P HA -0.079 nan 4.420 nan 0.000 0.216 91 P C 1.175 178.480 177.300 0.008 0.000 1.150 91 P CA 1.149 64.254 63.100 0.008 0.000 0.843 91 P CB 0.240 31.944 31.700 0.007 0.000 0.787 92 G N -0.906 107.900 108.800 0.010 0.000 3.026 92 G HA2 0.175 4.135 3.960 -0.000 0.000 0.208 92 G HA3 0.175 4.135 3.960 -0.000 0.000 0.208 92 G C 0.447 175.353 174.900 0.009 0.000 1.169 92 G CA 0.145 45.250 45.100 0.008 0.000 0.788 92 G HN 0.422 nan 8.290 nan 0.000 0.533 93 A N 0.335 123.163 122.820 0.012 0.000 2.484 93 A HA 0.548 4.868 4.320 -0.000 0.000 0.268 93 A C 1.181 178.770 177.584 0.009 0.000 1.114 93 A CA 0.600 52.645 52.037 0.014 0.000 0.780 93 A CB -0.329 18.680 19.000 0.016 0.000 1.061 93 A HN 1.450 nan 8.150 nan 0.000 0.505 94 G N 2.152 110.956 108.800 0.006 0.000 2.467 94 G HA2 0.489 4.449 3.960 -0.000 0.000 0.226 94 G HA3 0.489 4.449 3.960 -0.000 0.000 0.226 94 G C 0.859 175.758 174.900 -0.001 0.000 1.162 94 G CA 0.178 45.280 45.100 0.003 0.000 0.838 94 G HN 2.750 nan 8.290 nan 0.000 0.498 95 G N -1.066 107.731 108.800 -0.004 0.000 2.992 95 G HA2 0.518 4.478 3.960 -0.000 0.000 0.340 95 G HA3 0.518 4.478 3.960 -0.000 0.000 0.340 95 G C 0.837 175.730 174.900 -0.011 0.000 1.539 95 G CA 1.039 46.133 45.100 -0.009 0.000 0.997 95 G HN 2.599 nan 8.290 nan 0.000 0.561 96 G N -1.030 107.761 108.800 -0.015 0.000 2.341 96 G HA2 0.764 4.724 3.960 -0.000 0.000 0.300 96 G HA3 0.764 4.724 3.960 -0.000 0.000 0.300 96 G C -0.094 174.795 174.900 -0.019 0.000 1.706 96 G CA 0.714 45.806 45.100 -0.015 0.000 0.916 96 G HN 2.220 nan 8.290 nan 0.000 0.716 97 G N 0.000 108.791 108.800 -0.016 0.000 0.000 97 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 97 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 97 G CA 0.000 45.090 45.100 -0.017 0.000 0.000 97 G HN 0.000 nan 8.290 nan 0.000 0.000