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 1uo5_1_A DATA FIRST_RESID 2 DATA SEQUENCE MKQIEDKAEE ILSKLYHIEN ELARIKKLLG E 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.303 176.300 0.004 0.000 1.140 2 M CA 0.000 55.302 55.300 0.004 0.000 0.988 2 M CB 0.000 32.602 32.600 0.003 0.000 1.302 3 K N 2.120 122.523 120.400 0.004 0.000 2.314 3 K HA 0.103 4.423 4.320 -0.000 0.000 0.198 3 K C 1.148 177.751 176.600 0.005 0.000 1.045 3 K CA 0.888 57.178 56.287 0.005 0.000 0.988 3 K CB 0.068 32.571 32.500 0.004 0.000 0.783 3 K HN 0.786 nan 8.250 nan 0.000 0.484 4 Q N 1.259 121.062 119.800 0.004 0.000 2.152 4 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 4 Q C 1.862 177.866 176.000 0.006 0.000 0.985 4 Q CA 1.796 57.602 55.803 0.005 0.000 0.863 4 Q CB -0.102 28.638 28.738 0.004 0.000 0.904 4 Q HN 0.530 nan 8.270 nan 0.000 0.422 5 I N -0.025 120.549 120.570 0.006 0.000 2.277 5 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 5 I C 2.440 178.562 176.117 0.008 0.000 1.094 5 I CA 1.014 62.318 61.300 0.006 0.000 1.393 5 I CB -0.297 37.706 38.000 0.005 0.000 1.078 5 I HN 0.323 nan 8.210 nan 0.000 0.417 6 E N 1.348 121.553 120.200 0.008 0.000 2.070 6 E HA -0.304 4.046 4.350 -0.000 0.000 0.197 6 E C 1.633 178.241 176.600 0.012 0.000 1.004 6 E CA 1.995 58.401 56.400 0.010 0.000 0.805 6 E CB 0.038 29.744 29.700 0.010 0.000 0.744 6 E HN 0.357 nan 8.360 nan 0.000 0.451 7 D N 0.188 120.594 120.400 0.011 0.000 2.170 7 D HA -0.221 4.419 4.640 -0.000 0.000 0.193 7 D C 1.820 178.128 176.300 0.013 0.000 1.004 7 D CA 1.443 55.450 54.000 0.011 0.000 0.860 7 D CB -0.180 40.625 40.800 0.008 0.000 0.931 7 D HN 0.040 nan 8.370 nan 0.000 0.448 8 K N 0.474 120.881 120.400 0.012 0.000 2.062 8 K HA 0.117 4.436 4.320 -0.000 0.000 0.205 8 K C 1.783 178.393 176.600 0.016 0.000 1.051 8 K CA 1.218 57.512 56.287 0.012 0.000 0.941 8 K CB -0.522 31.983 32.500 0.009 0.000 0.719 8 K HN 0.048 nan 8.250 nan 0.000 0.440 9 A N 0.933 123.762 122.820 0.016 0.000 1.877 9 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 9 A C 1.972 179.573 177.584 0.028 0.000 1.186 9 A CA 1.858 53.906 52.037 0.018 0.000 0.620 9 A CB -0.636 18.373 19.000 0.016 0.000 0.822 9 A HN 0.491 nan 8.150 nan 0.000 0.443 10 E N -0.766 119.453 120.200 0.031 0.000 2.114 10 E HA -0.280 4.070 4.350 -0.000 0.000 0.199 10 E C 2.063 178.691 176.600 0.047 0.000 1.008 10 E CA 1.622 58.047 56.400 0.041 0.000 0.810 10 E CB -0.125 29.593 29.700 0.031 0.000 0.739 10 E HN 0.843 nan 8.360 nan 0.000 0.456 11 E N 0.517 120.737 120.200 0.035 0.000 2.112 11 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 11 E C 2.090 178.715 176.600 0.040 0.000 0.979 11 E CA 0.341 56.761 56.400 0.034 0.000 0.814 11 E CB 0.051 29.764 29.700 0.022 0.000 0.762 11 E HN 0.204 nan 8.360 nan 0.000 0.460 12 I N 1.012 121.602 120.570 0.034 0.000 2.069 12 I HA -0.302 3.868 4.170 -0.000 0.000 0.237 12 I C 2.551 178.690 176.117 0.036 0.000 1.053 12 I CA 0.828 62.145 61.300 0.028 0.000 1.311 12 I CB -0.395 37.614 38.000 0.016 0.000 1.030 12 I HN 0.246 nan 8.210 nan 0.000 0.398 13 L N 0.407 121.657 121.223 0.046 0.000 2.079 13 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 13 L C 2.670 179.626 176.870 0.144 0.000 1.081 13 L CA 2.112 56.986 54.840 0.057 0.000 0.752 13 L CB -0.875 41.241 42.059 0.095 0.000 0.896 13 L HN 0.277 nan 8.230 nan 0.000 0.433 14 S N -1.152 114.648 115.700 0.167 0.000 2.368 14 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 14 S C 2.049 176.763 174.600 0.190 0.000 1.029 14 S CA 0.964 59.289 58.200 0.208 0.000 0.988 14 S CB -0.198 63.066 63.200 0.106 0.000 0.838 14 S HN 0.449 nan 8.310 nan 0.000 0.462 15 K N 1.374 121.846 120.400 0.120 0.000 2.032 15 K HA -0.060 4.260 4.320 -0.000 0.000 0.209 15 K C 2.150 178.819 176.600 0.116 0.000 1.048 15 K CA 1.265 57.626 56.287 0.123 0.000 0.927 15 K CB -1.084 31.464 32.500 0.081 0.000 0.712 15 K HN 0.443 nan 8.250 nan 0.000 0.441 16 L N -0.208 121.040 121.223 0.042 0.000 2.042 16 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 16 L C 2.545 179.376 176.870 -0.066 0.000 1.076 16 L CA 1.402 56.217 54.840 -0.043 0.000 0.749 16 L CB -0.744 41.245 42.059 -0.116 0.000 0.893 16 L HN 0.063 nan 8.230 nan 0.000 0.432 17 Y N -0.878 119.448 120.300 0.043 0.000 2.193 17 Y HA -0.327 4.223 4.550 -0.000 0.000 0.285 17 Y C 2.798 178.739 175.900 0.069 0.000 1.166 17 Y CA 1.913 60.041 58.100 0.047 0.000 1.181 17 Y CB -0.709 37.779 38.460 0.048 0.000 0.976 17 Y HN 0.273 nan 8.280 nan 0.000 0.520 18 H N -0.259 118.904 119.070 0.155 0.000 2.357 18 H HA -0.148 4.408 4.556 0.000 0.000 0.301 18 H C 2.191 177.551 175.328 0.053 0.000 1.082 18 H CA 1.716 57.817 56.048 0.088 0.000 1.342 18 H CB -0.197 29.601 29.762 0.059 0.000 1.389 18 H HN 0.312 nan 8.280 nan 0.000 0.511 19 I N 1.123 121.630 120.570 -0.104 0.000 2.194 19 I HA -0.282 3.888 4.170 -0.000 0.000 0.246 19 I C 2.469 178.510 176.117 -0.126 0.000 1.093 19 I CA 1.506 62.715 61.300 -0.152 0.000 1.355 19 I CB -0.258 37.704 38.000 -0.064 0.000 1.046 19 I HN 0.383 nan 8.210 nan 0.000 0.413 20 E N 0.455 120.614 120.200 -0.068 0.000 2.106 20 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 20 E C 1.870 178.454 176.600 -0.025 0.000 0.984 20 E CA 0.860 57.238 56.400 -0.037 0.000 0.806 20 E CB -0.060 29.634 29.700 -0.011 0.000 0.750 20 E HN 0.472 nan 8.360 nan 0.000 0.458 21 N N 1.142 119.829 118.700 -0.022 0.000 2.120 21 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 21 N C 1.503 176.963 175.510 -0.084 0.000 1.024 21 N CA 0.963 53.996 53.050 -0.029 0.000 0.852 21 N CB -0.191 38.307 38.487 0.019 0.000 1.003 21 N HN 0.267 nan 8.380 nan 0.000 0.424 22 E N 0.453 120.537 120.200 -0.192 0.000 2.070 22 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 22 E C 1.918 178.468 176.600 -0.083 0.000 1.004 22 E CA 0.854 57.160 56.400 -0.158 0.000 0.805 22 E CB -0.198 29.367 29.700 -0.225 0.000 0.744 22 E HN 0.309 nan 8.360 nan 0.000 0.451 23 L N 0.341 121.519 121.223 -0.074 0.000 2.156 23 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 23 L C 2.504 179.357 176.870 -0.028 0.000 1.095 23 L CA 0.632 55.444 54.840 -0.046 0.000 0.770 23 L CB -0.313 41.721 42.059 -0.042 0.000 0.914 23 L HN 0.126 nan 8.230 nan 0.000 0.439 24 A N 0.324 123.131 122.820 -0.023 0.000 1.908 24 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 24 A C 2.396 179.975 177.584 -0.008 0.000 1.181 24 A CA 1.585 53.616 52.037 -0.010 0.000 0.627 24 A CB -0.433 18.568 19.000 0.000 0.000 0.818 24 A HN 0.330 nan 8.150 nan 0.000 0.445 25 R N -0.639 119.853 120.500 -0.013 0.000 2.073 25 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 25 R C 2.071 178.365 176.300 -0.010 0.000 1.134 25 R CA 1.585 57.679 56.100 -0.009 0.000 0.952 25 R CB -0.547 29.748 30.300 -0.009 0.000 0.850 25 R HN 0.558 nan 8.270 nan 0.000 0.433 26 I N 1.145 121.706 120.570 -0.016 0.000 2.151 26 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 26 I C 2.263 178.374 176.117 -0.010 0.000 1.080 26 I CA 1.625 62.916 61.300 -0.014 0.000 1.339 26 I CB -0.223 37.766 38.000 -0.019 0.000 1.039 26 I HN 0.162 nan 8.210 nan 0.000 0.409 27 K N 0.666 121.059 120.400 -0.011 0.000 2.026 27 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 27 K C 2.106 178.703 176.600 -0.005 0.000 1.048 27 K CA 1.321 57.603 56.287 -0.008 0.000 0.929 27 K CB -0.079 32.417 32.500 -0.008 0.000 0.713 27 K HN 0.228 nan 8.250 nan 0.000 0.439 28 K N 0.900 121.298 120.400 -0.004 0.000 1.987 28 K HA -0.179 4.141 4.320 -0.000 0.000 0.216 28 K C 2.032 178.631 176.600 -0.002 0.000 1.051 28 K CA 1.619 57.905 56.287 -0.002 0.000 0.942 28 K CB -0.534 31.965 32.500 -0.000 0.000 0.722 28 K HN 0.109 nan 8.250 nan 0.000 0.444 29 L N 1.079 122.301 121.223 -0.002 0.000 2.357 29 L HA -0.198 4.142 4.340 -0.000 0.000 0.220 29 L C 1.921 178.790 176.870 -0.002 0.000 1.123 29 L CA 0.872 55.711 54.840 -0.002 0.000 0.782 29 L CB -0.440 41.617 42.059 -0.002 0.000 0.910 29 L HN 0.218 nan 8.230 nan 0.000 0.442 30 L N -0.465 120.756 121.223 -0.003 0.000 2.628 30 L HA 0.223 4.563 4.340 -0.000 0.000 0.229 30 L C 1.309 178.178 176.870 -0.002 0.000 1.137 30 L CA 0.000 54.839 54.840 -0.003 0.000 0.909 30 L CB -0.244 41.812 42.059 -0.004 0.000 1.137 30 L HN 0.342 nan 8.230 nan 0.000 0.470 31 G N 1.259 110.058 108.800 -0.002 0.000 2.395 31 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.300 31 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.300 31 G C 0.168 175.067 174.900 -0.001 0.000 0.998 31 G CA 0.387 45.486 45.100 -0.001 0.000 1.046 31 G HN 0.484 nan 8.290 nan 0.000 0.513 32 E N 0.000 120.199 120.200 -0.002 0.000 2.725 32 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 32 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 32 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 32 E HN 0.000 nan 8.360 nan 0.000 0.440