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 1qey_1_A DATA FIRST_RESID 52 DATA SEQUENCE RNDAERLADE QSELVKKMVF DTLKDLYKKT T 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 52 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 52 R C 0.000 176.300 176.300 -0.000 0.000 0.893 52 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 52 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 53 N N 3.502 122.201 118.700 -0.001 0.000 2.685 53 N HA 0.163 4.903 4.740 -0.000 0.000 0.252 53 N C -0.703 174.807 175.510 -0.000 0.000 1.261 53 N CA 0.306 53.356 53.050 -0.000 0.000 0.768 53 N CB 0.898 39.385 38.487 -0.000 0.000 1.304 53 N HN 0.220 8.600 8.380 -0.001 0.000 0.536 54 D N 3.275 123.675 120.400 -0.000 0.000 2.178 54 D HA -0.177 4.463 4.640 -0.001 0.000 0.202 54 D C 0.840 177.140 176.300 -0.000 0.000 0.974 54 D CA 2.676 56.676 54.000 -0.000 0.000 0.841 54 D CB 0.465 41.265 40.800 -0.000 0.000 0.953 54 D HN 0.396 8.766 8.370 -0.000 0.000 0.478 55 A N -0.500 122.320 122.820 -0.000 0.000 1.933 55 A HA -0.230 4.091 4.320 0.000 0.000 0.218 55 A C 2.076 179.660 177.584 0.000 0.000 1.175 55 A CA 3.040 55.078 52.037 0.000 0.000 0.628 55 A CB -0.678 18.322 19.000 0.000 0.000 0.814 55 A HN 0.370 8.502 8.150 -0.000 0.018 0.444 56 E N -1.386 118.814 120.200 -0.000 0.000 2.017 56 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 56 E C 2.758 179.357 176.600 -0.001 0.000 0.997 56 E CA 3.560 59.959 56.400 -0.001 0.000 0.804 56 E CB -0.198 29.502 29.700 -0.001 0.000 0.757 56 E HN 0.141 8.395 8.360 -0.000 0.107 0.448 57 R N -0.870 119.630 120.500 -0.001 0.000 2.075 57 R HA -0.198 4.140 4.340 -0.002 0.000 0.232 57 R C 2.729 179.028 176.300 -0.001 0.000 1.126 57 R CA 2.292 58.391 56.100 -0.001 0.000 0.963 57 R CB -0.356 29.944 30.300 -0.002 0.000 0.858 57 R HN -0.703 7.567 8.270 -0.001 0.000 0.435 58 L N -0.497 120.726 121.223 -0.001 0.000 2.017 58 L HA -0.311 4.029 4.340 -0.000 0.000 0.208 58 L C 1.102 177.972 176.870 0.000 0.000 1.073 58 L CA 3.037 57.877 54.840 -0.000 0.000 0.745 58 L CB -0.852 41.207 42.059 0.000 0.000 0.894 58 L HN 0.484 8.597 8.230 -0.001 0.117 0.432 59 A N -1.664 121.156 122.820 0.000 0.000 1.940 59 A HA -0.417 3.903 4.320 0.001 0.000 0.219 59 A C 1.779 179.364 177.584 0.000 0.000 1.176 59 A CA 3.245 55.282 52.037 0.001 0.000 0.631 59 A CB -0.958 18.043 19.000 0.001 0.000 0.814 59 A HN 0.421 8.443 8.150 0.000 0.128 0.446 60 D N -2.077 118.323 120.400 -0.001 0.000 2.123 60 D HA -0.314 4.325 4.640 -0.001 0.000 0.196 60 D C 2.235 178.534 176.300 -0.001 0.000 0.992 60 D CA 4.076 58.075 54.000 -0.002 0.000 0.833 60 D CB 0.034 40.833 40.800 -0.003 0.000 0.954 60 D HN -0.477 7.795 8.370 -0.001 0.097 0.455 61 E N -0.319 119.880 120.200 -0.001 0.000 2.012 61 E HA -0.375 3.974 4.350 -0.001 0.000 0.197 61 E C 2.423 179.024 176.600 0.001 0.000 1.007 61 E CA 3.253 59.653 56.400 -0.000 0.000 0.816 61 E CB -0.243 29.457 29.700 -0.000 0.000 0.762 61 E HN -0.761 7.500 8.360 -0.001 0.098 0.451 62 Q N -1.655 118.146 119.800 0.002 0.000 2.077 62 Q HA -0.339 4.004 4.340 0.003 0.000 0.206 62 Q C 2.704 178.706 176.000 0.004 0.000 0.989 62 Q CA 2.985 58.790 55.803 0.003 0.000 0.853 62 Q CB -0.302 28.437 28.738 0.003 0.000 0.907 62 Q HN -0.501 7.770 8.270 0.001 0.000 0.418 63 S N -0.608 115.094 115.700 0.003 0.000 2.368 63 S HA -0.400 4.074 4.470 0.005 0.000 0.225 63 S C 2.084 176.686 174.600 0.004 0.000 1.030 63 S CA 3.628 61.831 58.200 0.004 0.000 0.999 63 S CB -0.379 62.823 63.200 0.003 0.000 0.844 63 S HN 0.033 8.341 8.310 0.002 0.003 0.459 64 E N 2.380 122.581 120.200 0.002 0.000 2.204 64 E HA -0.239 4.109 4.350 -0.002 0.000 0.194 64 E C 2.379 178.983 176.600 0.007 0.000 0.989 64 E CA 2.651 59.051 56.400 0.000 0.000 0.824 64 E CB -0.068 29.630 29.700 -0.004 0.000 0.756 64 E HN -0.268 7.994 8.360 0.001 0.099 0.477 65 L N -1.543 119.685 121.223 0.008 0.000 2.109 65 L HA -0.253 4.096 4.340 0.015 0.000 0.207 65 L C 2.491 179.372 176.870 0.017 0.000 1.086 65 L CA 2.900 57.747 54.840 0.012 0.000 0.760 65 L CB -0.106 41.959 42.059 0.009 0.000 0.910 65 L HN -0.213 7.874 8.230 0.006 0.147 0.437 66 V N -0.338 119.585 119.914 0.015 0.000 2.379 66 V HA -0.439 3.689 4.120 0.015 0.000 0.245 66 V C 1.608 177.717 176.094 0.026 0.000 1.044 66 V CA 3.012 65.322 62.300 0.016 0.000 1.036 66 V CB -0.967 30.863 31.823 0.012 0.000 0.664 66 V HN -0.388 7.716 8.190 0.011 0.092 0.453 67 K N -0.459 119.956 120.400 0.025 0.000 2.063 67 K HA -0.418 3.925 4.320 0.038 0.000 0.208 67 K C 1.766 178.406 176.600 0.066 0.000 1.048 67 K CA 3.835 60.142 56.287 0.034 0.000 0.928 67 K CB -0.769 31.740 32.500 0.014 0.000 0.713 67 K HN 0.053 8.313 8.250 0.017 0.000 0.442 68 K N -0.432 120.003 120.400 0.059 0.000 2.057 68 K HA -0.272 4.127 4.320 0.132 0.000 0.206 68 K C 2.060 178.742 176.600 0.138 0.000 1.050 68 K CA 2.869 59.220 56.287 0.106 0.000 0.935 68 K CB -0.070 32.470 32.500 0.067 0.000 0.715 68 K HN -0.618 7.647 8.250 0.036 0.007 0.439 69 M N 0.673 120.316 119.600 0.071 0.000 2.086 69 M HA -0.279 4.220 4.480 0.033 0.000 0.261 69 M C 1.877 178.190 176.300 0.022 0.000 1.067 69 M CA 3.024 58.346 55.300 0.037 0.000 1.116 69 M CB -0.425 32.185 32.600 0.016 0.000 1.348 69 M HN -0.623 7.617 8.290 0.052 0.081 0.407 70 V N -0.533 119.401 119.914 0.034 0.000 2.392 70 V HA -0.515 3.585 4.120 -0.033 0.000 0.249 70 V C 1.913 178.012 176.094 0.009 0.000 1.059 70 V CA 4.202 66.506 62.300 0.006 0.000 1.051 70 V CB -1.372 30.464 31.823 0.021 0.000 0.658 70 V HN 0.231 8.447 8.190 0.044 0.000 0.455 71 F N 1.374 121.284 119.950 -0.067 0.000 2.043 71 F HA -0.531 3.948 4.527 -0.081 0.000 0.297 71 F C 1.489 177.237 175.800 -0.086 0.000 1.121 71 F CA 3.642 61.600 58.000 -0.069 0.000 1.199 71 F CB -0.364 38.614 39.000 -0.036 0.000 0.968 71 F HN -0.121 8.225 8.300 0.225 0.088 0.478 72 D N -1.532 118.672 120.400 -0.328 0.000 2.106 72 D HA -0.366 3.866 4.640 -0.679 0.000 0.191 72 D C 2.433 178.534 176.300 -0.331 0.000 0.997 72 D CA 3.717 57.469 54.000 -0.413 0.000 0.834 72 D CB -0.625 40.074 40.800 -0.170 0.000 0.956 72 D HN -0.524 7.840 8.370 -0.010 0.000 0.448 73 T N 2.720 117.143 114.554 -0.220 0.000 2.569 73 T HA -0.305 3.942 4.350 -0.170 0.000 0.263 73 T C 2.142 176.664 174.700 -0.297 0.000 1.074 73 T CA 4.280 66.260 62.100 -0.200 0.000 1.176 73 T CB -0.248 68.537 68.868 -0.137 0.000 0.863 73 T HN -0.422 7.723 8.240 -0.159 0.000 0.410 74 L N 0.243 121.239 121.223 -0.378 0.000 2.089 74 L HA -0.522 3.329 4.340 -0.814 0.000 0.213 74 L C 1.750 178.188 176.870 -0.721 0.000 1.079 74 L CA 3.059 57.456 54.840 -0.738 0.000 0.758 74 L CB -0.709 40.894 42.059 -0.760 0.000 0.891 74 L HN 0.384 8.351 8.230 -0.281 0.095 0.433 75 K N -0.043 120.063 120.400 -0.491 0.000 1.977 75 K HA -0.471 3.701 4.320 -0.247 0.000 0.218 75 K C 2.123 178.581 176.600 -0.236 0.000 1.051 75 K CA 3.741 59.790 56.287 -0.397 0.000 0.953 75 K CB -0.380 31.678 32.500 -0.737 0.000 0.727 75 K HN 0.467 8.293 8.250 -0.491 0.129 0.445 76 D N -0.784 119.472 120.400 -0.240 0.000 2.178 76 D HA -0.231 4.347 4.640 -0.103 0.000 0.201 76 D C 2.571 178.818 176.300 -0.087 0.000 0.980 76 D CA 3.109 57.027 54.000 -0.136 0.000 0.842 76 D CB 0.053 40.775 40.800 -0.130 0.000 0.948 76 D HN -0.562 7.625 8.370 -0.305 0.000 0.472 77 L N 0.149 121.291 121.223 -0.134 0.000 2.056 77 L HA -0.249 4.075 4.340 -0.028 0.000 0.207 77 L C 1.662 178.594 176.870 0.103 0.000 1.078 77 L CA 2.877 57.680 54.840 -0.062 0.000 0.749 77 L CB -0.322 41.651 42.059 -0.144 0.000 0.901 77 L HN 0.129 8.032 8.230 -0.221 0.194 0.433 78 Y N -3.434 116.846 120.300 -0.033 0.000 2.516 78 Y HA -0.220 4.323 4.550 -0.012 0.000 0.291 78 Y C 2.516 178.405 175.900 -0.019 0.000 1.131 78 Y CA -0.255 57.834 58.100 -0.018 0.000 1.281 78 Y CB -1.159 37.296 38.460 -0.008 0.000 1.013 78 Y HN 0.449 8.550 8.280 -0.104 0.116 0.554 79 K N -0.078 120.394 120.400 0.120 0.000 2.167 79 K HA -0.142 4.299 4.320 0.066 -0.082 0.203 79 K C 1.544 178.169 176.600 0.042 0.000 1.052 79 K CA 1.969 58.291 56.287 0.059 0.000 0.956 79 K CB -0.229 32.280 32.500 0.015 0.000 0.735 79 K HN -0.415 7.718 8.250 0.076 0.163 0.451 80 K N -1.408 119.017 120.400 0.042 0.000 2.152 80 K HA -0.235 4.095 4.320 0.016 0.000 0.206 80 K C 1.239 177.857 176.600 0.030 0.000 1.048 80 K CA 2.886 59.190 56.287 0.028 0.000 0.933 80 K CB -0.006 32.509 32.500 0.026 0.000 0.721 80 K HN -0.447 7.832 8.250 0.048 0.000 0.447 81 T N -4.992 109.588 114.554 0.044 0.000 2.770 81 T HA -0.134 4.228 4.350 0.019 0.000 0.258 81 T C 0.818 175.527 174.700 0.015 0.000 1.039 81 T CA 1.807 63.922 62.100 0.026 0.000 1.143 81 T CB 0.138 69.018 68.868 0.020 0.000 0.866 81 T HN -0.617 7.640 8.240 0.069 0.025 0.428 82 T N 0.000 114.566 114.554 0.020 0.000 3.816 82 T HA 0.000 4.354 4.350 0.007 0.000 0.228 82 T CA 0.000 62.108 62.100 0.013 0.000 1.349 82 T CB 0.000 68.874 68.868 0.011 0.000 0.612 82 T HN 0.000 8.261 8.240 0.034 0.000 0.658