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 1uo4_1_B DATA FIRST_RESID 2 DATA SEQUENCE MKQIEDKGEE 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 0.000 176.302 176.300 0.003 0.000 1.140 2 M CA 0.000 55.301 55.300 0.002 0.000 0.988 2 M CB 0.000 32.601 32.600 0.002 0.000 1.302 3 K N 1.453 121.854 120.400 0.003 0.000 2.103 3 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 3 K C 1.667 178.269 176.600 0.003 0.000 1.048 3 K CA 1.985 58.274 56.287 0.003 0.000 0.930 3 K CB -0.014 32.488 32.500 0.003 0.000 0.716 3 K HN 0.292 nan 8.250 nan 0.000 0.444 4 Q N 0.242 120.043 119.800 0.003 0.000 2.079 4 Q HA -0.045 4.295 4.340 -0.000 0.000 0.200 4 Q C 2.288 178.289 176.000 0.003 0.000 0.974 4 Q CA 1.530 57.335 55.803 0.002 0.000 0.840 4 Q CB -0.212 28.527 28.738 0.002 0.000 0.898 4 Q HN 0.428 nan 8.270 nan 0.000 0.430 5 I N 0.960 121.531 120.570 0.002 0.000 2.264 5 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 5 I C 2.056 178.175 176.117 0.003 0.000 1.111 5 I CA 1.277 62.579 61.300 0.002 0.000 1.382 5 I CB -0.224 37.777 38.000 0.001 0.000 1.060 5 I HN 0.265 nan 8.210 nan 0.000 0.418 6 E N 0.611 120.813 120.200 0.004 0.000 2.110 6 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 6 E C 1.699 178.304 176.600 0.008 0.000 0.988 6 E CA 1.279 57.683 56.400 0.007 0.000 0.804 6 E CB -0.017 29.688 29.700 0.007 0.000 0.745 6 E HN 0.457 nan 8.360 nan 0.000 0.458 7 D N 0.485 120.889 120.400 0.007 0.000 2.117 7 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 7 D C 1.783 178.087 176.300 0.007 0.000 0.982 7 D CA 0.853 54.857 54.000 0.007 0.000 0.828 7 D CB -0.016 40.787 40.800 0.005 0.000 0.967 7 D HN -0.023 nan 8.370 nan 0.000 0.464 8 K N 0.606 121.009 120.400 0.005 0.000 2.057 8 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 8 K C 2.188 178.790 176.600 0.004 0.000 1.049 8 K CA 1.021 57.310 56.287 0.004 0.000 0.931 8 K CB -0.885 31.616 32.500 0.002 0.000 0.714 8 K HN 0.197 nan 8.250 nan 0.000 0.440 9 G N 1.663 110.465 108.800 0.004 0.000 2.446 9 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 9 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 9 G C 1.450 176.357 174.900 0.010 0.000 1.168 9 G CA 0.878 45.980 45.100 0.004 0.000 0.771 9 G HN 0.408 nan 8.290 nan 0.000 0.551 10 E N 0.198 120.409 120.200 0.018 0.000 2.077 10 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 10 E C 2.480 179.099 176.600 0.033 0.000 0.989 10 E CA 0.999 57.417 56.400 0.030 0.000 0.800 10 E CB -0.064 29.652 29.700 0.027 0.000 0.746 10 E HN 0.562 nan 8.360 nan 0.000 0.452 11 E N 0.429 120.641 120.200 0.020 0.000 2.072 11 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 11 E C 2.189 178.800 176.600 0.018 0.000 0.985 11 E CA 0.701 57.112 56.400 0.018 0.000 0.801 11 E CB -0.038 29.668 29.700 0.010 0.000 0.750 11 E HN 0.278 nan 8.360 nan 0.000 0.452 12 I N 1.177 121.752 120.570 0.008 0.000 2.179 12 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 12 I C 2.403 178.510 176.117 -0.017 0.000 1.088 12 I CA 1.079 62.377 61.300 -0.004 0.000 1.357 12 I CB -0.216 37.776 38.000 -0.013 0.000 1.051 12 I HN 0.102 nan 8.210 nan 0.000 0.409 13 L N -0.239 120.974 121.223 -0.017 0.000 2.083 13 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 13 L C 2.751 179.633 176.870 0.019 0.000 1.083 13 L CA 1.308 56.111 54.840 -0.062 0.000 0.752 13 L CB -0.608 41.438 42.059 -0.022 0.000 0.899 13 L HN 0.281 nan 8.230 nan 0.000 0.433 14 S N -0.086 115.676 115.700 0.104 0.000 2.359 14 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 14 S C 2.124 176.808 174.600 0.140 0.000 1.035 14 S CA 1.340 59.632 58.200 0.153 0.000 1.018 14 S CB 0.002 63.252 63.200 0.083 0.000 0.876 14 S HN 0.259 nan 8.310 nan 0.000 0.448 15 K N 0.951 121.400 120.400 0.080 0.000 2.097 15 K HA 0.100 4.419 4.320 -0.000 0.000 0.205 15 K C 2.161 178.814 176.600 0.089 0.000 1.050 15 K CA 0.811 57.155 56.287 0.095 0.000 0.938 15 K CB -0.854 31.679 32.500 0.055 0.000 0.718 15 K HN 0.427 nan 8.250 nan 0.000 0.442 16 L N -0.307 120.915 121.223 -0.003 0.000 2.017 16 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 16 L C 2.388 179.235 176.870 -0.039 0.000 1.073 16 L CA 1.323 56.120 54.840 -0.071 0.000 0.745 16 L CB -0.595 41.353 42.059 -0.185 0.000 0.894 16 L HN 0.058 nan 8.230 nan 0.000 0.432 17 Y N -0.868 119.461 120.300 0.049 0.000 2.165 17 Y HA -0.320 4.230 4.550 -0.000 0.000 0.286 17 Y C 2.799 178.740 175.900 0.069 0.000 1.155 17 Y CA 1.828 59.957 58.100 0.047 0.000 1.164 17 Y CB -0.810 37.679 38.460 0.047 0.000 0.978 17 Y HN 0.241 nan 8.280 nan 0.000 0.513 18 H N -0.133 119.024 119.070 0.146 0.000 2.290 18 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 18 H C 2.114 177.476 175.328 0.056 0.000 1.087 18 H CA 2.323 58.421 56.048 0.084 0.000 1.291 18 H CB -0.561 29.236 29.762 0.058 0.000 1.369 18 H HN 0.289 nan 8.280 nan 0.000 0.492 19 I N 0.401 120.949 120.570 -0.036 0.000 2.163 19 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 19 I C 2.423 178.494 176.117 -0.077 0.000 1.085 19 I CA 1.728 62.972 61.300 -0.093 0.000 1.347 19 I CB -0.353 37.633 38.000 -0.023 0.000 1.044 19 I HN 0.427 nan 8.210 nan 0.000 0.408 20 E N 0.724 120.913 120.200 -0.018 0.000 2.058 20 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 20 E C 1.903 178.499 176.600 -0.008 0.000 0.997 20 E CA 1.387 57.788 56.400 0.002 0.000 0.801 20 E CB -0.205 29.526 29.700 0.050 0.000 0.746 20 E HN 0.500 nan 8.360 nan 0.000 0.450 21 N N 0.865 119.560 118.700 -0.008 0.000 2.188 21 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 21 N C 1.574 177.038 175.510 -0.078 0.000 1.018 21 N CA 0.885 53.922 53.050 -0.021 0.000 0.858 21 N CB -0.160 38.334 38.487 0.012 0.000 0.989 21 N HN 0.277 nan 8.380 nan 0.000 0.426 22 E N 0.602 120.698 120.200 -0.174 0.000 2.110 22 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 22 E C 1.907 178.454 176.600 -0.088 0.000 0.988 22 E CA 0.614 56.914 56.400 -0.167 0.000 0.804 22 E CB -0.088 29.451 29.700 -0.269 0.000 0.745 22 E HN 0.302 nan 8.360 nan 0.000 0.458 23 L N 0.290 121.471 121.223 -0.069 0.000 2.156 23 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 23 L C 2.492 179.346 176.870 -0.027 0.000 1.095 23 L CA 0.705 55.521 54.840 -0.041 0.000 0.770 23 L CB -0.301 41.738 42.059 -0.033 0.000 0.914 23 L HN 0.135 nan 8.230 nan 0.000 0.439 24 A N 0.100 122.906 122.820 -0.024 0.000 1.930 24 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 24 A C 2.431 180.007 177.584 -0.013 0.000 1.175 24 A CA 1.444 53.474 52.037 -0.012 0.000 0.627 24 A CB -0.470 18.529 19.000 -0.003 0.000 0.815 24 A HN 0.335 nan 8.150 nan 0.000 0.443 25 R N -0.146 120.342 120.500 -0.019 0.000 2.066 25 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 25 R C 1.899 178.190 176.300 -0.014 0.000 1.131 25 R CA 1.703 57.794 56.100 -0.015 0.000 0.955 25 R CB -0.408 29.881 30.300 -0.019 0.000 0.851 25 R HN 0.516 nan 8.270 nan 0.000 0.432 26 I N 1.240 121.798 120.570 -0.019 0.000 2.163 26 I HA -0.308 3.861 4.170 -0.000 0.000 0.243 26 I C 2.676 178.787 176.117 -0.011 0.000 1.085 26 I CA 1.558 62.849 61.300 -0.015 0.000 1.347 26 I CB -0.363 37.627 38.000 -0.018 0.000 1.044 26 I HN 0.264 nan 8.210 nan 0.000 0.408 27 K N 1.636 122.029 120.400 -0.011 0.000 2.063 27 K HA -0.273 4.047 4.320 -0.000 0.000 0.208 27 K C 2.252 178.848 176.600 -0.005 0.000 1.048 27 K CA 1.744 58.027 56.287 -0.007 0.000 0.928 27 K CB -0.106 32.390 32.500 -0.007 0.000 0.713 27 K HN 0.180 nan 8.250 nan 0.000 0.442 28 K N 0.845 121.241 120.400 -0.005 0.000 2.026 28 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 28 K C 2.203 178.801 176.600 -0.003 0.000 1.048 28 K CA 1.386 57.671 56.287 -0.003 0.000 0.929 28 K CB -0.130 32.368 32.500 -0.003 0.000 0.713 28 K HN 0.185 nan 8.250 nan 0.000 0.439 29 L N 1.018 122.239 121.223 -0.004 0.000 2.046 29 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 29 L C 2.535 179.403 176.870 -0.003 0.000 1.077 29 L CA 1.013 55.851 54.840 -0.003 0.000 0.747 29 L CB -0.432 41.625 42.059 -0.004 0.000 0.896 29 L HN 0.241 nan 8.230 nan 0.000 0.432 30 L N -0.387 120.834 121.223 -0.004 0.000 2.046 30 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 30 L C 2.655 179.523 176.870 -0.002 0.000 1.077 30 L CA 1.398 56.236 54.840 -0.003 0.000 0.747 30 L CB -1.085 40.972 42.059 -0.004 0.000 0.896 30 L HN 0.320 nan 8.230 nan 0.000 0.432 31 G N -0.629 108.169 108.800 -0.002 0.000 2.448 31 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.219 31 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.219 31 G C 0.712 175.611 174.900 -0.001 0.000 1.127 31 G CA 0.196 45.295 45.100 -0.002 0.000 0.766 31 G HN 0.379 nan 8.290 nan 0.000 0.552 32 E N 0.000 120.199 120.200 -0.001 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 -0.001 0.000 0.976 32 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 32 E HN 0.000 nan 8.360 nan 0.000 0.440