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 2k2d_1_A DATA FIRST_RESID 33 DATA SEQUENCE NMTVDILCND CNGRSTVQFH ILGMKCKICE SYNTAQAGGR RISLDQQ 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 33 N HA 0.000 4.757 4.740 0.028 0.000 0.220 33 N C 0.000 175.535 175.510 0.042 0.000 1.280 33 N CA 0.000 53.072 53.050 0.036 0.000 0.885 33 N CB 0.000 38.506 38.487 0.032 0.000 1.341 34 M N 4.960 124.596 119.600 0.061 0.000 2.497 34 M HA 0.136 4.643 4.480 0.045 0.000 0.336 34 M C -1.558 174.799 176.300 0.096 0.000 1.378 34 M CA -0.297 55.046 55.300 0.072 0.000 1.375 34 M CB 0.446 33.103 32.600 0.095 0.000 1.337 34 M HN -0.269 8.063 8.290 0.070 0.000 0.461 35 T N 5.251 119.846 114.554 0.067 0.000 2.767 35 T HA 0.448 5.000 4.350 0.096 -0.144 0.284 35 T C -0.126 174.616 174.700 0.070 0.000 0.973 35 T CA -1.476 60.668 62.100 0.073 0.000 0.996 35 T CB 0.895 69.791 68.868 0.046 0.000 0.927 35 T HN -0.091 8.177 8.240 0.046 0.000 0.456 36 V N 0.385 120.363 119.914 0.106 0.000 2.628 36 V HA 0.396 4.546 4.120 0.050 0.000 0.306 36 V C -1.921 174.223 176.094 0.083 0.000 1.045 36 V CA -2.695 59.661 62.300 0.093 0.000 0.905 36 V CB 2.643 34.554 31.823 0.147 0.000 0.997 36 V HN 0.424 8.699 8.190 0.140 0.000 0.436 37 D N 3.602 124.036 120.400 0.056 0.000 2.280 37 D HA 0.271 5.077 4.640 0.045 -0.139 0.243 37 D C -0.138 176.194 176.300 0.053 0.000 1.129 37 D CA -0.711 53.316 54.000 0.046 0.000 0.848 37 D CB 0.675 41.492 40.800 0.028 0.000 1.107 37 D HN 0.162 8.558 8.370 0.043 0.000 0.471 38 I N 0.482 121.084 120.570 0.054 0.000 2.603 38 I HA 0.496 4.841 4.170 0.061 -0.139 0.300 38 I C -2.462 173.675 176.117 0.034 0.000 1.017 38 I CA -1.642 59.691 61.300 0.055 0.000 1.098 38 I CB 3.371 41.413 38.000 0.070 0.000 1.279 38 I HN 0.402 8.640 8.210 0.047 0.000 0.437 39 L N 2.533 123.775 121.223 0.032 0.000 2.330 39 L HA 0.455 4.804 4.340 0.015 0.000 0.271 39 L C -1.709 175.172 176.870 0.018 0.000 1.013 39 L CA -1.927 52.925 54.840 0.020 0.000 0.816 39 L CB 4.019 46.090 42.059 0.019 0.000 1.287 39 L HN 0.035 8.178 8.230 0.039 0.111 0.435 40 C N 2.294 121.599 119.300 0.009 0.000 2.405 40 C HA 0.247 4.713 4.460 0.009 0.000 0.365 40 C C 0.840 175.836 174.990 0.009 0.000 1.233 40 C CA -0.556 58.466 59.018 0.006 0.000 2.230 40 C CB 1.375 29.111 27.740 -0.006 0.000 2.443 40 C HN 0.175 8.408 8.230 0.006 0.000 0.556 41 N N 5.972 124.679 118.700 0.012 0.000 2.395 41 N HA -0.021 4.726 4.740 0.013 0.000 0.175 41 N C 0.251 175.766 175.510 0.008 0.000 1.029 41 N CA 2.473 55.531 53.050 0.013 0.000 0.897 41 N CB 0.359 38.857 38.487 0.019 0.000 0.991 41 N HN 0.332 8.720 8.380 0.013 0.000 0.441 42 D N -2.350 118.053 120.400 0.005 0.000 2.338 42 D HA -0.011 4.632 4.640 0.004 0.000 0.224 42 D C 0.212 176.511 176.300 -0.002 0.000 0.967 42 D CA 1.637 55.639 54.000 0.002 0.000 0.896 42 D CB 0.025 40.826 40.800 0.002 0.000 1.028 42 D HN 0.136 8.508 8.370 0.004 0.000 0.493 43 C N -2.419 116.878 119.300 -0.006 0.000 2.906 43 C HA 0.219 4.675 4.460 -0.006 0.000 0.274 43 C C -0.191 174.796 174.990 -0.005 0.000 1.257 43 C CA -0.918 58.095 59.018 -0.008 0.000 1.695 43 C CB 1.061 28.792 27.740 -0.014 0.000 1.958 43 C HN -0.620 7.605 8.230 -0.007 0.000 0.619 44 N N -2.019 116.680 118.700 -0.002 0.000 2.725 44 N HA -0.334 4.631 4.740 0.003 -0.224 0.249 44 N C -0.844 174.665 175.510 -0.001 0.000 1.103 44 N CA 1.243 54.294 53.050 0.000 0.000 0.707 44 N CB -1.578 36.909 38.487 0.001 0.000 1.043 44 N HN -0.062 8.261 8.380 -0.002 0.056 0.553 45 G N -3.351 105.447 108.800 -0.004 0.000 2.448 45 G HA2 0.234 4.193 3.960 -0.002 0.000 0.324 45 G HA3 0.234 4.189 3.960 -0.008 0.000 0.324 45 G C -2.197 172.702 174.900 -0.003 0.000 1.203 45 G CA -0.849 44.248 45.100 -0.004 0.000 0.954 45 G HN -0.623 7.630 8.290 -0.006 0.034 0.480 46 R N 0.541 121.041 120.500 -0.000 0.000 2.474 46 R HA 0.631 5.123 4.340 0.006 -0.149 0.295 46 R C -1.059 175.242 176.300 0.002 0.000 0.980 46 R CA -1.097 55.005 56.100 0.004 0.000 0.934 46 R CB 1.888 32.193 30.300 0.009 0.000 1.101 46 R HN 0.093 8.362 8.270 -0.001 0.000 0.469 47 S N 3.755 119.458 115.700 0.005 0.000 2.605 47 S HA 0.362 4.832 4.470 -0.001 0.000 0.308 47 S C -1.341 173.267 174.600 0.015 0.000 1.113 47 S CA -0.866 57.335 58.200 0.002 0.000 1.049 47 S CB 2.956 66.151 63.200 -0.009 0.000 1.001 47 S HN 0.763 9.079 8.310 0.010 0.000 0.480 48 T N 8.884 123.446 114.554 0.014 0.000 2.739 48 T HA 0.148 4.666 4.350 0.034 -0.147 0.298 48 T C -0.232 174.482 174.700 0.024 0.000 0.929 48 T CA 0.765 62.880 62.100 0.024 0.000 1.014 48 T CB -0.546 68.334 68.868 0.019 0.000 0.914 48 T HN 0.502 8.747 8.240 0.008 0.000 0.509 49 V N 1.506 121.443 119.914 0.039 0.000 3.164 49 V HA 0.609 4.741 4.120 0.020 0.000 0.313 49 V C -1.953 174.182 176.094 0.068 0.000 1.188 49 V CA -3.704 58.618 62.300 0.036 0.000 1.058 49 V CB 3.237 35.075 31.823 0.024 0.000 1.110 49 V HN 0.028 8.250 8.190 0.053 0.000 0.453 50 Q N -1.700 118.138 119.800 0.064 0.000 2.417 50 Q HA 0.184 4.775 4.340 0.122 -0.178 0.241 50 Q C -0.677 175.431 176.000 0.179 0.000 1.008 50 Q CA -0.454 55.416 55.803 0.112 0.000 0.901 50 Q CB 0.968 29.757 28.738 0.086 0.000 1.259 50 Q HN -0.084 8.205 8.270 0.031 0.000 0.489 51 F N 3.142 123.137 119.950 0.075 0.000 2.466 51 F HA -0.086 4.493 4.527 0.088 0.000 0.363 51 F C -1.150 174.735 175.800 0.142 0.000 1.109 51 F CA 0.104 58.157 58.000 0.087 0.000 1.161 51 F CB 0.070 39.101 39.000 0.052 0.000 1.117 51 F HN -0.270 8.219 8.300 0.316 0.000 0.539 52 H N 9.475 128.268 119.070 -0.462 0.000 2.708 52 H HA 0.319 4.720 4.556 -0.258 0.000 0.320 52 H C -0.310 174.705 175.328 -0.521 0.000 0.991 52 H CA -0.833 55.003 56.048 -0.353 0.000 1.243 52 H CB 2.451 32.130 29.762 -0.138 0.000 1.446 52 H HN 0.171 8.273 8.280 -0.296 0.000 0.502 53 I N 5.616 125.779 120.570 -0.678 0.000 2.394 53 I HA -0.278 3.540 4.170 -0.586 0.000 0.251 53 I C 0.365 176.255 176.117 -0.378 0.000 1.136 53 I CA 2.218 63.210 61.300 -0.513 0.000 1.425 53 I CB 0.075 37.894 38.000 -0.302 0.000 1.079 53 I HN 0.651 8.497 8.210 -0.606 0.000 0.425 54 L N -1.334 119.582 121.223 -0.512 0.000 2.599 54 L HA -0.028 4.164 4.340 -0.247 0.000 0.230 54 L C 0.127 176.896 176.870 -0.168 0.000 1.141 54 L CA -0.275 54.367 54.840 -0.329 0.000 0.877 54 L CB -0.311 41.543 42.059 -0.341 0.000 1.009 54 L HN -0.556 7.136 8.230 -0.860 0.022 0.447 55 G N -2.470 106.302 108.800 -0.045 0.000 2.677 55 G HA2 -0.175 3.809 3.960 0.040 0.000 0.321 55 G HA3 -0.175 3.707 3.960 -0.131 0.000 0.321 55 G C -1.860 173.264 174.900 0.373 0.000 1.449 55 G CA -0.510 44.642 45.100 0.088 0.000 1.064 55 G HN -0.795 7.223 8.290 -0.138 0.189 0.627 56 M N 4.607 124.389 119.600 0.303 0.000 2.069 56 M HA 0.114 4.683 4.480 0.148 0.000 0.349 56 M C -0.609 175.757 176.300 0.110 0.000 1.194 56 M CA -0.740 54.670 55.300 0.182 0.000 1.081 56 M CB 1.165 33.819 32.600 0.089 0.000 1.500 56 M HN 0.228 8.666 8.290 0.247 0.000 0.438 57 K N 5.373 125.755 120.400 -0.029 0.000 2.349 57 K HA -0.007 3.826 4.320 -0.811 0.000 0.288 57 K C -0.685 175.783 176.600 -0.219 0.000 1.058 57 K CA -0.409 55.662 56.287 -0.361 0.000 0.953 57 K CB 0.711 33.022 32.500 -0.314 0.000 0.997 57 K HN 0.187 8.457 8.250 0.033 0.000 0.477 58 C N 8.589 127.740 119.300 -0.248 0.000 2.624 58 C HA 0.019 4.422 4.460 -0.095 0.000 0.397 58 C C 0.597 175.504 174.990 -0.138 0.000 1.331 58 C CA 0.203 59.135 59.018 -0.144 0.000 1.716 58 C CB 0.023 27.693 27.740 -0.118 0.000 2.452 58 C HN 0.323 8.340 8.230 -0.354 0.000 0.586 59 K N 7.994 128.339 120.400 -0.092 0.000 2.525 59 K HA -0.092 4.175 4.320 -0.089 0.000 0.192 59 K C 0.050 176.614 176.600 -0.060 0.000 1.029 59 K CA 1.722 57.964 56.287 -0.075 0.000 1.029 59 K CB -0.273 32.195 32.500 -0.054 0.000 0.814 59 K HN 0.594 8.799 8.250 -0.074 0.000 0.503 60 I N -1.916 118.619 120.570 -0.058 0.000 2.867 60 I HA -0.114 4.035 4.170 -0.035 0.000 0.265 60 I C 0.866 176.956 176.117 -0.045 0.000 1.162 60 I CA 1.491 62.766 61.300 -0.043 0.000 1.471 60 I CB 1.088 39.068 38.000 -0.033 0.000 1.123 60 I HN -0.321 7.760 8.210 -0.066 0.089 0.440 61 C N -5.283 113.981 119.300 -0.060 0.000 4.015 61 C HA 0.341 4.776 4.460 -0.042 0.000 0.323 61 C C 0.156 175.103 174.990 -0.072 0.000 1.724 61 C CA -1.226 57.760 59.018 -0.053 0.000 1.828 61 C CB 1.658 29.373 27.740 -0.041 0.000 3.083 61 C HN -0.472 7.712 8.230 -0.077 0.000 0.640 62 E N -1.391 118.741 120.200 -0.114 0.000 3.070 62 E HA -0.395 3.892 4.350 -0.208 -0.061 0.285 62 E C -1.510 174.960 176.600 -0.217 0.000 0.972 62 E CA 1.388 57.693 56.400 -0.159 0.000 0.915 62 E CB -2.027 27.622 29.700 -0.085 0.000 1.466 62 E HN 0.127 8.417 8.360 -0.117 0.000 0.432 63 S N -2.497 113.077 115.700 -0.209 0.000 2.549 63 S HA 0.263 4.680 4.470 -0.089 0.000 0.297 63 S C 0.024 174.475 174.600 -0.249 0.000 1.115 63 S CA -1.766 56.343 58.200 -0.152 0.000 1.059 63 S CB 1.563 64.735 63.200 -0.047 0.000 1.046 63 S HN -0.651 7.518 8.310 -0.177 0.035 0.506 64 Y N 4.027 124.328 120.300 0.002 0.000 2.457 64 Y HA 0.197 4.749 4.550 0.003 0.000 0.263 64 Y C 0.473 176.376 175.900 0.004 0.000 1.164 64 Y CA -0.696 57.405 58.100 0.002 0.000 1.274 64 Y CB 0.196 38.656 38.460 0.001 0.000 1.097 64 Y HN 0.477 8.869 8.280 0.185 0.000 0.523 65 N N 3.125 121.891 118.700 0.109 0.000 2.549 65 N HA -0.009 4.780 4.740 0.081 0.000 0.267 65 N C -1.847 173.691 175.510 0.047 0.000 1.182 65 N CA -0.308 52.785 53.050 0.071 0.000 1.019 65 N CB -0.954 37.564 38.487 0.051 0.000 1.380 65 N HN -0.589 7.772 8.380 0.082 0.068 0.505 66 T N -0.814 113.775 114.554 0.058 0.000 2.900 66 T HA 0.503 5.038 4.350 0.034 -0.164 0.303 66 T C -1.800 172.933 174.700 0.055 0.000 1.142 66 T CA -2.248 59.880 62.100 0.047 0.000 1.007 66 T CB 3.197 72.092 68.868 0.046 0.000 1.156 66 T HN -0.498 7.786 8.240 0.074 0.000 0.490 67 A N 1.533 124.382 122.820 0.048 0.000 2.373 67 A HA 0.350 4.705 4.320 0.059 0.000 0.291 67 A C -2.026 175.593 177.584 0.060 0.000 1.171 67 A CA -2.010 50.058 52.037 0.052 0.000 0.922 67 A CB 2.414 21.436 19.000 0.038 0.000 1.400 67 A HN 0.828 9.002 8.150 0.039 0.000 0.474 68 Q N -1.834 118.002 119.800 0.060 0.000 2.257 68 Q HA 0.021 4.404 4.340 0.072 0.000 0.255 68 Q C -0.683 175.339 176.000 0.038 0.000 0.920 68 Q CA -0.789 55.050 55.803 0.059 0.000 0.927 68 Q CB 1.246 30.020 28.738 0.061 0.000 1.229 68 Q HN 0.295 8.597 8.270 0.054 0.000 0.433 69 A N 5.334 128.174 122.820 0.035 0.000 2.251 69 A HA 0.226 4.558 4.320 0.020 0.000 0.209 69 A C 0.662 178.256 177.584 0.017 0.000 1.187 69 A CA 0.490 52.541 52.037 0.023 0.000 0.823 69 A CB 0.213 19.226 19.000 0.021 0.000 0.846 69 A HN 0.527 8.598 8.150 0.043 0.105 0.486 70 G N 0.106 108.917 108.800 0.018 0.000 3.530 70 G HA2 0.106 4.070 3.960 0.007 0.000 0.269 70 G HA3 0.106 4.069 3.960 0.005 0.000 0.269 70 G C -1.165 173.736 174.900 0.003 0.000 1.314 70 G CA -0.727 44.378 45.100 0.008 0.000 1.441 70 G HN -0.587 7.665 8.290 0.026 0.053 0.595 71 G N -1.356 107.448 108.800 0.006 0.000 2.354 71 G HA2 0.061 4.022 3.960 0.002 0.000 0.266 71 G HA3 0.061 4.025 3.960 0.006 0.000 0.266 71 G C -0.281 174.619 174.900 0.000 0.000 1.242 71 G CA -0.309 44.794 45.100 0.004 0.000 0.923 71 G HN -0.936 7.247 8.290 0.009 0.113 0.476 72 R N 2.564 123.062 120.500 -0.003 0.000 2.438 72 R HA -0.051 4.287 4.340 -0.004 0.000 0.287 72 R C 0.138 176.436 176.300 -0.002 0.000 1.077 72 R CA -0.342 55.755 56.100 -0.004 0.000 1.034 72 R CB 0.817 31.113 30.300 -0.008 0.000 0.993 72 R HN 0.175 8.442 8.270 -0.004 0.000 0.459 73 R N 4.040 124.538 120.500 -0.002 0.000 2.267 73 R HA 0.059 4.399 4.340 -0.000 0.000 0.319 73 R C -0.610 175.689 176.300 -0.002 0.000 1.067 73 R CA -0.188 55.911 56.100 -0.001 0.000 0.936 73 R CB 0.460 30.760 30.300 -0.001 0.000 1.006 73 R HN 0.179 8.447 8.270 -0.002 0.000 0.452 74 I N 4.190 124.759 120.570 -0.001 0.000 2.530 74 I HA 0.142 4.310 4.170 -0.002 0.000 0.297 74 I C -0.886 175.231 176.117 -0.001 0.000 1.011 74 I CA -0.780 60.519 61.300 -0.002 0.000 1.107 74 I CB 2.098 40.096 38.000 -0.002 0.000 1.285 74 I HN 0.269 8.478 8.210 -0.001 0.000 0.436 75 S N 7.112 122.811 115.700 -0.001 0.000 2.416 75 S HA 0.209 4.679 4.470 -0.000 0.000 0.287 75 S C -0.913 173.687 174.600 -0.001 0.000 1.139 75 S CA -0.217 57.982 58.200 -0.001 0.000 1.058 75 S CB -0.057 63.142 63.200 -0.001 0.000 0.967 75 S HN 0.136 8.445 8.310 -0.002 0.000 0.495 76 L N 3.768 124.991 121.223 -0.000 0.000 2.482 76 L HA 0.467 4.807 4.340 -0.000 0.000 0.263 76 L C -1.657 175.214 176.870 0.000 0.000 0.957 76 L CA -0.975 53.865 54.840 -0.000 0.000 0.836 76 L CB 2.323 44.382 42.059 -0.000 0.000 1.324 76 L HN -0.214 8.016 8.230 -0.000 0.000 0.406 77 D N 2.471 122.871 120.400 0.000 0.000 2.347 77 D HA 0.171 4.811 4.640 0.000 0.000 0.235 77 D C -0.671 175.630 176.300 0.000 0.000 1.149 77 D CA -0.134 53.867 54.000 0.000 0.000 0.850 77 D CB 0.552 41.352 40.800 0.000 0.000 1.061 77 D HN 0.087 8.457 8.370 -0.000 0.000 0.487 78 Q N 1.659 121.459 119.800 0.001 0.000 2.310 78 Q HA 0.346 4.687 4.340 0.001 0.000 0.270 78 Q C -0.651 175.350 176.000 0.001 0.000 1.025 78 Q CA -0.722 55.081 55.803 0.001 0.000 0.772 78 Q CB 1.306 30.045 28.738 0.001 0.000 1.253 78 Q HN 0.301 8.572 8.270 0.001 0.000 0.450 79 Q N 0.000 119.801 119.800 0.001 0.000 0.000 79 Q HA 0.000 4.341 4.340 0.001 0.000 0.000 79 Q CA 0.000 55.804 55.803 0.001 0.000 0.000 79 Q CB 0.000 28.738 28.738 0.001 0.000 0.000 79 Q HN 0.000 8.271 8.270 0.001 0.000 0.000