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 2kje_1_B DATA FIRST_RESID 50 DATA SEQUENCE SHMAPEDPNE EAVSQIFPDS VMLAVQEGID LLTFPPAPGS PE 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 50 S HA 0.000 4.406 4.470 -0.107 0.000 0.327 50 S C 0.000 174.481 174.600 -0.199 0.000 1.055 50 S CA 0.000 58.077 58.200 -0.205 0.000 1.107 50 S CB 0.000 63.069 63.200 -0.219 0.000 0.593 51 H N 1.944 121.016 119.070 0.002 0.000 2.521 51 H HA -0.015 4.542 4.556 0.002 0.000 0.286 51 H C -0.619 174.711 175.328 0.003 0.000 1.034 51 H CA 1.182 57.232 56.048 0.002 0.000 1.278 51 H CB 0.067 29.830 29.762 0.002 0.000 1.386 51 H HN 0.100 8.188 8.280 -0.321 0.000 0.567 52 M N -2.833 116.820 119.600 0.089 0.000 2.683 52 M HA 0.260 4.771 4.480 0.050 0.000 0.274 52 M C -1.921 174.395 176.300 0.026 0.000 1.272 52 M CA -1.833 53.500 55.300 0.054 0.000 0.833 52 M CB 1.849 34.484 32.600 0.058 0.000 1.708 52 M HN -0.599 7.670 8.290 0.059 0.057 0.463 53 A N 0.867 123.699 122.820 0.021 0.000 2.451 53 A HA 0.223 4.547 4.320 0.007 0.000 0.266 53 A C -0.723 176.868 177.584 0.011 0.000 1.119 53 A CA -1.266 50.779 52.037 0.012 0.000 0.786 53 A CB -0.876 18.132 19.000 0.013 0.000 1.061 53 A HN 0.174 8.339 8.150 0.025 0.000 0.503 54 P HA -0.057 4.368 4.420 0.008 0.000 0.210 54 P C -0.740 176.563 177.300 0.005 0.000 1.192 54 P CA 0.429 63.532 63.100 0.005 0.000 0.913 54 P CB 0.684 32.384 31.700 -0.000 0.000 0.774 55 E N -2.710 117.491 120.200 0.003 0.000 2.439 55 E HA 0.071 4.423 4.350 0.003 0.000 0.279 55 E C -2.470 174.130 176.600 0.001 0.000 1.077 55 E CA -1.057 55.344 56.400 0.002 0.000 0.849 55 E CB 2.165 31.865 29.700 -0.000 0.000 1.408 55 E HN -0.488 7.873 8.360 0.002 0.000 0.457 56 D N 0.149 120.549 120.400 -0.001 0.000 2.763 56 D HA 0.471 5.110 4.640 -0.001 0.000 0.235 56 D C -1.248 175.048 176.300 -0.007 0.000 1.334 56 D CA -2.148 51.850 54.000 -0.002 0.000 0.950 56 D CB 3.106 43.907 40.800 0.001 0.000 1.433 56 D HN 0.351 9.057 8.370 -0.003 -0.338 0.580 57 P HA -0.184 4.230 4.420 -0.010 0.000 0.217 57 P C 0.747 178.038 177.300 -0.015 0.000 1.148 57 P CA 1.711 64.805 63.100 -0.010 0.000 0.834 57 P CB 0.577 32.272 31.700 -0.007 0.000 0.783 58 N N -2.526 116.165 118.700 -0.014 0.000 2.459 58 N HA -0.182 4.544 4.740 -0.023 0.000 0.181 58 N C 1.281 176.770 175.510 -0.036 0.000 1.046 58 N CA 1.874 54.912 53.050 -0.021 0.000 0.904 58 N CB -0.372 38.107 38.487 -0.013 0.000 0.964 58 N HN -0.110 8.474 8.380 -0.010 -0.210 0.444 59 E N -0.126 120.055 120.200 -0.031 0.000 2.204 59 E HA -0.376 3.944 4.350 -0.050 0.000 0.195 59 E C 1.580 178.143 176.600 -0.062 0.000 0.990 59 E CA 2.923 59.298 56.400 -0.042 0.000 0.821 59 E CB -0.558 29.128 29.700 -0.023 0.000 0.750 59 E HN 0.213 8.401 8.360 -0.020 0.160 0.477 60 E N 0.289 120.458 120.200 -0.051 0.000 2.150 60 E HA -0.244 4.074 4.350 -0.054 0.000 0.193 60 E C 1.580 178.134 176.600 -0.076 0.000 0.985 60 E CA 2.297 58.664 56.400 -0.054 0.000 0.814 60 E CB -0.223 29.455 29.700 -0.037 0.000 0.752 60 E HN -0.515 7.784 8.360 -0.039 0.037 0.466 61 A N -1.397 121.375 122.820 -0.080 0.000 2.016 61 A HA -0.106 4.163 4.320 -0.085 0.000 0.217 61 A C 1.686 179.165 177.584 -0.175 0.000 1.162 61 A CA 2.529 54.508 52.037 -0.097 0.000 0.662 61 A CB -0.398 18.561 19.000 -0.067 0.000 0.812 61 A HN -0.471 7.509 8.150 -0.066 0.131 0.450 62 V N -1.709 118.076 119.914 -0.215 0.000 2.346 62 V HA -0.342 3.434 4.120 -0.573 0.000 0.244 62 V C 1.730 177.533 176.094 -0.485 0.000 1.037 62 V CA 3.463 65.512 62.300 -0.419 0.000 1.029 62 V CB -0.006 31.646 31.823 -0.285 0.000 0.663 62 V HN -0.639 7.361 8.190 -0.148 0.101 0.454 63 S N -0.850 114.698 115.700 -0.253 0.000 2.374 63 S HA -0.384 3.995 4.470 -0.152 0.000 0.227 63 S C 0.966 175.475 174.600 -0.151 0.000 1.037 63 S CA 3.630 61.731 58.200 -0.166 0.000 1.024 63 S CB -0.077 63.071 63.200 -0.087 0.000 0.861 63 S HN 0.055 8.256 8.310 -0.182 0.000 0.456 64 Q N -1.618 118.095 119.800 -0.145 0.000 2.291 64 Q HA -0.204 4.096 4.340 -0.066 0.000 0.205 64 Q C 1.043 176.978 176.000 -0.108 0.000 0.970 64 Q CA 2.097 57.840 55.803 -0.100 0.000 0.876 64 Q CB -0.050 28.642 28.738 -0.077 0.000 0.935 64 Q HN -0.760 7.419 8.270 -0.151 0.000 0.455 65 I N -3.031 117.409 120.570 -0.217 0.000 2.499 65 I HA -0.150 3.994 4.170 -0.043 0.000 0.243 65 I C -1.098 174.998 176.117 -0.035 0.000 1.085 65 I CA 1.994 63.187 61.300 -0.178 0.000 1.422 65 I CB 1.688 39.489 38.000 -0.330 0.000 1.165 65 I HN -0.627 7.221 8.210 -0.334 0.161 0.440 66 F N -6.938 113.013 119.950 0.002 0.000 3.051 66 F HA 0.575 5.103 4.527 0.001 0.000 0.363 66 F C -2.547 173.254 175.800 0.002 0.000 1.257 66 F CA -3.350 54.651 58.000 0.001 0.000 1.126 66 F CB 1.170 40.171 39.000 0.001 0.000 1.476 66 F HN -0.312 7.511 8.300 -0.795 0.000 0.576 67 P HA 0.137 4.555 4.420 -0.003 0.000 0.279 67 P C -0.457 176.894 177.300 0.086 0.000 1.282 67 P CA -0.872 62.252 63.100 0.039 0.000 0.788 67 P CB 1.154 32.863 31.700 0.015 0.000 1.139 68 D N -1.667 118.767 120.400 0.056 0.000 2.219 68 D HA -0.182 4.502 4.640 0.073 0.000 0.205 68 D C 1.063 177.390 176.300 0.046 0.000 0.970 68 D CA 1.899 55.932 54.000 0.055 0.000 0.851 68 D CB 0.147 40.969 40.800 0.037 0.000 0.943 68 D HN 0.282 8.673 8.370 0.034 0.000 0.488 69 S N -1.155 114.568 115.700 0.038 0.000 2.357 69 S HA -0.155 4.330 4.470 0.025 0.000 0.221 69 S C -0.974 173.646 174.600 0.033 0.000 1.031 69 S CA 1.408 59.626 58.200 0.030 0.000 0.982 69 S CB 0.444 63.657 63.200 0.022 0.000 0.853 69 S HN 0.310 8.615 8.310 0.035 0.025 0.458 70 V N -6.111 113.829 119.914 0.043 0.000 3.159 70 V HA 0.356 4.496 4.120 0.034 0.000 0.308 70 V C -1.345 174.788 176.094 0.064 0.000 1.190 70 V CA -2.838 59.487 62.300 0.043 0.000 1.037 70 V CB 3.241 35.084 31.823 0.034 0.000 1.060 70 V HN -0.827 7.393 8.190 0.051 0.000 0.437 71 M N 3.712 123.343 119.600 0.051 0.000 3.706 71 M HA 0.240 4.769 4.480 0.081 0.000 0.204 71 M C -0.817 175.526 176.300 0.071 0.000 1.455 71 M CA -1.938 53.396 55.300 0.057 0.000 1.659 71 M CB -2.457 30.154 32.600 0.018 0.000 1.076 71 M HN 0.533 8.844 8.290 0.035 0.000 0.577 72 L N 3.759 125.041 121.223 0.100 0.000 2.261 72 L HA -0.275 4.100 4.340 0.059 0.000 0.216 72 L C 0.051 176.981 176.870 0.099 0.000 1.114 72 L CA 2.459 57.351 54.840 0.086 0.000 0.777 72 L CB -0.085 42.021 42.059 0.078 0.000 0.910 72 L HN -0.084 8.150 8.230 0.118 0.067 0.440 73 A N -2.778 120.129 122.820 0.146 0.000 2.131 73 A HA -0.263 4.147 4.320 0.149 0.000 0.220 73 A C 0.962 178.583 177.584 0.061 0.000 1.158 73 A CA 2.146 54.262 52.037 0.132 0.000 0.665 73 A CB -0.829 18.256 19.000 0.141 0.000 0.795 73 A HN -0.118 8.102 8.150 0.186 0.041 0.460 74 V N -2.366 117.573 119.914 0.042 0.000 2.970 74 V HA -0.282 3.847 4.120 0.016 0.000 0.260 74 V C 1.044 177.152 176.094 0.024 0.000 1.100 74 V CA 1.744 64.058 62.300 0.023 0.000 1.122 74 V CB 0.457 32.288 31.823 0.015 0.000 0.721 74 V HN -0.481 7.584 8.190 0.048 0.154 0.483 75 Q N -3.031 116.788 119.800 0.032 0.000 2.254 75 Q HA 0.121 4.473 4.340 0.021 0.000 0.259 75 Q C 0.753 176.770 176.000 0.030 0.000 0.815 75 Q CA -0.573 55.246 55.803 0.026 0.000 0.961 75 Q CB 1.289 30.041 28.738 0.023 0.000 1.140 75 Q HN -0.335 7.799 8.270 0.042 0.161 0.502 76 E N 2.749 122.973 120.200 0.041 0.000 2.392 76 E HA -0.073 4.295 4.350 0.030 0.000 0.259 76 E C 0.476 177.100 176.600 0.039 0.000 1.108 76 E CA -0.208 56.217 56.400 0.041 0.000 0.916 76 E CB 0.731 30.464 29.700 0.054 0.000 0.989 76 E HN -0.363 8.028 8.360 0.051 0.000 0.432 77 G N 4.403 113.223 108.800 0.033 0.000 3.171 77 G HA2 0.265 4.245 3.960 0.033 0.000 0.305 77 G HA3 0.265 4.240 3.960 0.025 0.000 0.305 77 G C -0.910 174.008 174.900 0.030 0.000 1.584 77 G CA -0.387 44.731 45.100 0.030 0.000 1.070 77 G HN 0.174 8.481 8.290 0.028 0.000 0.535 78 I N 2.783 123.375 120.570 0.036 0.000 2.664 78 I HA -0.152 4.035 4.170 0.029 0.000 0.284 78 I C 0.800 176.937 176.117 0.033 0.000 1.154 78 I CA 0.479 61.800 61.300 0.034 0.000 1.402 78 I CB 0.607 38.631 38.000 0.041 0.000 1.395 78 I HN -0.049 8.187 8.210 0.043 0.000 0.545 79 D N 9.365 129.786 120.400 0.035 0.000 2.801 79 D HA -0.039 4.626 4.640 0.042 0.000 0.232 79 D C 0.817 177.156 176.300 0.064 0.000 1.128 79 D CA -0.755 53.272 54.000 0.044 0.000 1.003 79 D CB -1.660 39.164 40.800 0.039 0.000 1.110 79 D HN 0.332 8.720 8.370 0.031 0.000 0.477 80 L N 2.035 123.292 121.223 0.057 0.000 2.197 80 L HA -0.349 4.028 4.340 0.062 0.000 0.215 80 L C 0.820 177.792 176.870 0.169 0.000 1.095 80 L CA 2.516 57.393 54.840 0.063 0.000 0.764 80 L CB 0.085 42.142 42.059 -0.003 0.000 0.897 80 L HN -0.436 7.751 8.230 0.041 0.067 0.436 81 L N -4.232 117.103 121.223 0.188 0.000 2.349 81 L HA -0.377 4.245 4.340 0.469 0.000 0.220 81 L C 1.429 178.451 176.870 0.253 0.000 1.130 81 L CA 2.000 57.011 54.840 0.284 0.000 0.791 81 L CB -0.838 41.310 42.059 0.148 0.000 0.918 81 L HN -0.426 7.823 8.230 0.117 0.051 0.444 82 T N -0.422 114.242 114.554 0.183 0.000 3.025 82 T HA -0.237 4.141 4.350 0.047 0.000 0.270 82 T C 0.105 174.875 174.700 0.117 0.000 1.126 82 T CA 1.729 63.892 62.100 0.105 0.000 1.105 82 T CB 0.430 69.346 68.868 0.079 0.000 0.884 82 T HN -0.465 7.805 8.240 0.164 0.068 0.522 83 F N 2.618 122.570 119.950 0.003 0.000 2.539 83 F HA 0.137 4.666 4.527 0.003 0.000 0.340 83 F C -1.777 174.024 175.800 0.002 0.000 1.185 83 F CA -3.403 54.599 58.000 0.003 0.000 1.333 83 F CB -1.055 37.948 39.000 0.005 0.000 1.152 83 F HN -0.726 7.860 8.300 0.583 0.064 0.602 84 P HA 0.219 4.493 4.420 -0.244 0.000 0.271 84 P C -2.167 174.823 177.300 -0.517 0.000 1.216 84 P CA -1.213 61.722 63.100 -0.276 0.000 0.771 84 P CB -0.591 31.061 31.700 -0.079 0.000 0.864 85 P HA 0.105 4.220 4.420 -0.508 0.000 0.277 85 P C -0.757 176.449 177.300 -0.157 0.000 1.271 85 P CA -0.661 62.231 63.100 -0.345 0.000 0.795 85 P CB 0.712 32.271 31.700 -0.235 0.000 1.101 86 A N -0.199 122.569 122.820 -0.086 0.000 2.448 86 A HA 0.056 4.373 4.320 -0.005 0.000 0.239 86 A C -0.305 177.261 177.584 -0.030 0.000 1.080 86 A CA -0.871 51.150 52.037 -0.027 0.000 0.779 86 A CB -0.772 18.226 19.000 -0.004 0.000 1.026 86 A HN 0.145 8.239 8.150 -0.094 0.000 0.499 87 P HA -0.086 4.323 4.420 -0.020 0.000 0.230 87 P C -0.792 176.500 177.300 -0.014 0.000 1.158 87 P CA 0.084 63.176 63.100 -0.014 0.000 0.769 87 P CB 0.662 32.359 31.700 -0.005 0.000 0.807 88 G N -2.050 106.743 108.800 -0.012 0.000 2.616 88 G HA2 0.455 4.407 3.960 -0.014 0.000 0.294 88 G HA3 0.455 4.411 3.960 -0.007 0.000 0.294 88 G C -2.340 172.556 174.900 -0.007 0.000 1.489 88 G CA -0.351 44.743 45.100 -0.010 0.000 0.836 88 G HN -0.237 7.993 8.290 -0.010 0.055 0.527 89 S N 0.081 115.777 115.700 -0.008 0.000 2.618 89 S HA 0.386 4.855 4.470 -0.001 0.000 0.277 89 S C -1.566 173.032 174.600 -0.003 0.000 1.138 89 S CA -1.707 56.490 58.200 -0.004 0.000 0.844 89 S CB 2.828 66.024 63.200 -0.008 0.000 1.127 89 S HN 0.117 8.422 8.310 -0.009 0.000 0.474 90 P HA -0.078 4.342 4.420 -0.000 0.000 0.216 90 P C -1.078 176.221 177.300 -0.002 0.000 1.150 90 P CA 1.181 64.281 63.100 -0.000 0.000 0.837 90 P CB 0.137 31.838 31.700 0.002 0.000 0.786 91 E N 0.000 120.198 120.200 -0.003 0.000 2.725 91 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 91 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 91 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 91 E HN 0.000 8.337 8.360 -0.002 0.022 0.440