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 1uo2_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIE NELARIKKLL GER 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.001 0.000 0.921 1 R CB 0.000 30.301 30.300 0.001 0.000 0.687 2 M N 2.315 121.916 119.600 0.002 0.000 2.108 2 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 2 M C 1.853 178.155 176.300 0.003 0.000 1.066 2 M CA 2.437 57.738 55.300 0.003 0.000 1.107 2 M CB -0.199 32.402 32.600 0.002 0.000 1.356 2 M HN 0.194 nan 8.290 nan 0.000 0.406 3 K N -0.677 119.725 120.400 0.003 0.000 2.147 3 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 3 K C 1.942 178.544 176.600 0.004 0.000 1.049 3 K CA 1.720 58.009 56.287 0.004 0.000 0.936 3 K CB -0.427 32.075 32.500 0.003 0.000 0.722 3 K HN 0.365 nan 8.250 nan 0.000 0.446 4 Q N 0.720 120.522 119.800 0.003 0.000 2.020 4 Q HA 0.099 4.439 4.340 -0.000 0.000 0.198 4 Q C 1.990 177.992 176.000 0.003 0.000 0.974 4 Q CA 1.932 57.737 55.803 0.003 0.000 0.829 4 Q CB -0.261 28.478 28.738 0.002 0.000 0.894 4 Q HN 0.435 nan 8.270 nan 0.000 0.433 5 I N 0.617 121.189 120.570 0.003 0.000 2.143 5 I HA -0.366 3.804 4.170 -0.000 0.000 0.245 5 I C 2.206 178.325 176.117 0.005 0.000 1.068 5 I CA 1.740 63.042 61.300 0.003 0.000 1.326 5 I CB -0.328 37.674 38.000 0.003 0.000 1.028 5 I HN 0.285 nan 8.210 nan 0.000 0.412 6 E N 1.236 121.439 120.200 0.006 0.000 2.051 6 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 6 E C 1.726 178.332 176.600 0.010 0.000 0.991 6 E CA 1.677 58.082 56.400 0.008 0.000 0.799 6 E CB -0.172 29.533 29.700 0.008 0.000 0.748 6 E HN 0.400 nan 8.360 nan 0.000 0.449 7 D N -0.031 120.374 120.400 0.008 0.000 2.144 7 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 7 D C 1.788 178.094 176.300 0.010 0.000 0.984 7 D CA 1.032 55.038 54.000 0.009 0.000 0.834 7 D CB -0.138 40.665 40.800 0.006 0.000 0.955 7 D HN 0.166 nan 8.370 nan 0.000 0.465 8 K N 0.171 120.576 120.400 0.007 0.000 2.057 8 K HA -0.001 4.319 4.320 -0.000 0.000 0.206 8 K C 2.320 178.925 176.600 0.008 0.000 1.050 8 K CA 0.321 56.612 56.287 0.006 0.000 0.935 8 K CB -0.051 32.451 32.500 0.004 0.000 0.715 8 K HN 0.044 nan 8.250 nan 0.000 0.439 9 L N 0.978 122.206 121.223 0.008 0.000 2.013 9 L HA -0.241 4.098 4.340 -0.000 0.000 0.212 9 L C 2.275 179.155 176.870 0.017 0.000 1.073 9 L CA 1.215 56.060 54.840 0.009 0.000 0.753 9 L CB -0.371 41.693 42.059 0.008 0.000 0.890 9 L HN 0.187 nan 8.230 nan 0.000 0.432 10 E N -0.271 119.943 120.200 0.023 0.000 2.150 10 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 10 E C 2.003 178.629 176.600 0.043 0.000 0.985 10 E CA 0.829 57.252 56.400 0.038 0.000 0.814 10 E CB -0.078 29.643 29.700 0.035 0.000 0.752 10 E HN 0.505 nan 8.360 nan 0.000 0.466 11 E N 0.427 120.643 120.200 0.027 0.000 2.072 11 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 11 E C 2.208 178.823 176.600 0.026 0.000 0.985 11 E CA 0.464 56.879 56.400 0.025 0.000 0.801 11 E CB -0.015 29.692 29.700 0.013 0.000 0.750 11 E HN 0.163 nan 8.360 nan 0.000 0.452 12 I N 0.953 121.533 120.570 0.016 0.000 2.127 12 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 12 I C 2.436 178.553 176.117 -0.000 0.000 1.075 12 I CA 1.068 62.371 61.300 0.006 0.000 1.334 12 I CB -0.194 37.804 38.000 -0.004 0.000 1.040 12 I HN 0.190 nan 8.210 nan 0.000 0.405 13 L N -0.212 121.015 121.223 0.007 0.000 2.079 13 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 13 L C 2.641 179.562 176.870 0.086 0.000 1.081 13 L CA 1.307 56.143 54.840 -0.008 0.000 0.752 13 L CB -0.444 41.638 42.059 0.039 0.000 0.896 13 L HN 0.215 nan 8.230 nan 0.000 0.433 14 S N -0.493 115.292 115.700 0.141 0.000 2.368 14 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 14 S C 1.878 176.580 174.600 0.170 0.000 1.029 14 S CA 1.043 59.362 58.200 0.198 0.000 0.988 14 S CB -0.093 63.175 63.200 0.113 0.000 0.838 14 S HN 0.372 nan 8.310 nan 0.000 0.462 15 K N 1.132 121.591 120.400 0.098 0.000 2.097 15 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 15 K C 2.015 178.681 176.600 0.110 0.000 1.049 15 K CA 0.899 57.249 56.287 0.104 0.000 0.933 15 K CB -0.474 32.059 32.500 0.055 0.000 0.717 15 K HN 0.310 nan 8.250 nan 0.000 0.442 16 L N -0.088 121.151 121.223 0.028 0.000 2.042 16 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 16 L C 2.375 179.220 176.870 -0.041 0.000 1.076 16 L CA 1.439 56.247 54.840 -0.053 0.000 0.749 16 L CB -0.597 41.359 42.059 -0.170 0.000 0.893 16 L HN 0.138 nan 8.230 nan 0.000 0.432 17 Y N -1.074 119.257 120.300 0.051 0.000 2.224 17 Y HA -0.284 4.266 4.550 0.000 0.000 0.289 17 Y C 2.772 178.712 175.900 0.066 0.000 1.146 17 Y CA 1.762 59.890 58.100 0.047 0.000 1.182 17 Y CB -0.687 37.801 38.460 0.047 0.000 0.983 17 Y HN 0.218 nan 8.280 nan 0.000 0.524 18 H N -0.179 118.987 119.070 0.159 0.000 2.353 18 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 18 H C 2.044 177.406 175.328 0.058 0.000 1.090 18 H CA 2.095 58.197 56.048 0.089 0.000 1.327 18 H CB -0.416 29.384 29.762 0.063 0.000 1.383 18 H HN 0.282 nan 8.280 nan 0.000 0.508 19 I N 0.284 120.872 120.570 0.030 0.000 2.179 19 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 19 I C 2.318 178.403 176.117 -0.053 0.000 1.088 19 I CA 1.568 62.846 61.300 -0.037 0.000 1.357 19 I CB -0.313 37.695 38.000 0.013 0.000 1.051 19 I HN 0.397 nan 8.210 nan 0.000 0.409 20 E N 0.865 121.056 120.200 -0.015 0.000 2.097 20 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 20 E C 1.875 178.466 176.600 -0.014 0.000 1.000 20 E CA 1.712 58.109 56.400 -0.005 0.000 0.804 20 E CB -0.328 29.391 29.700 0.032 0.000 0.740 20 E HN 0.611 nan 8.360 nan 0.000 0.454 21 N N 0.518 119.205 118.700 -0.022 0.000 2.084 21 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 21 N C 1.756 177.208 175.510 -0.097 0.000 1.030 21 N CA 0.835 53.857 53.050 -0.046 0.000 0.849 21 N CB -0.032 38.434 38.487 -0.035 0.000 1.012 21 N HN 0.171 nan 8.380 nan 0.000 0.423 22 E N 0.866 120.957 120.200 -0.181 0.000 2.085 22 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 22 E C 1.921 178.472 176.600 -0.082 0.000 0.994 22 E CA 0.814 57.118 56.400 -0.159 0.000 0.801 22 E CB -0.060 29.512 29.700 -0.214 0.000 0.743 22 E HN 0.374 nan 8.360 nan 0.000 0.453 23 L N 0.171 121.356 121.223 -0.063 0.000 2.156 23 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 23 L C 2.478 179.332 176.870 -0.027 0.000 1.095 23 L CA 0.626 55.444 54.840 -0.036 0.000 0.770 23 L CB -0.273 41.769 42.059 -0.029 0.000 0.914 23 L HN 0.131 nan 8.230 nan 0.000 0.439 24 A N 0.181 122.985 122.820 -0.027 0.000 1.898 24 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 24 A C 2.412 179.986 177.584 -0.017 0.000 1.181 24 A CA 1.566 53.594 52.037 -0.016 0.000 0.620 24 A CB -0.492 18.503 19.000 -0.007 0.000 0.819 24 A HN 0.329 nan 8.150 nan 0.000 0.442 25 R N -0.150 120.335 120.500 -0.026 0.000 2.081 25 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 25 R C 1.893 178.183 176.300 -0.017 0.000 1.131 25 R CA 1.708 57.795 56.100 -0.021 0.000 0.960 25 R CB -0.433 29.849 30.300 -0.029 0.000 0.856 25 R HN 0.546 nan 8.270 nan 0.000 0.436 26 I N 1.040 121.598 120.570 -0.020 0.000 2.163 26 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 26 I C 2.659 178.769 176.117 -0.011 0.000 1.085 26 I CA 1.582 62.873 61.300 -0.015 0.000 1.347 26 I CB -0.382 37.608 38.000 -0.017 0.000 1.044 26 I HN 0.261 nan 8.210 nan 0.000 0.408 27 K N 1.621 122.014 120.400 -0.012 0.000 2.026 27 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 27 K C 2.278 178.874 176.600 -0.006 0.000 1.048 27 K CA 1.709 57.991 56.287 -0.008 0.000 0.929 27 K CB -0.110 32.385 32.500 -0.008 0.000 0.713 27 K HN 0.161 nan 8.250 nan 0.000 0.439 28 K N 0.903 121.299 120.400 -0.007 0.000 2.063 28 K HA -0.144 4.175 4.320 -0.000 0.000 0.208 28 K C 2.162 178.760 176.600 -0.005 0.000 1.048 28 K CA 1.371 57.655 56.287 -0.005 0.000 0.928 28 K CB -0.139 32.358 32.500 -0.005 0.000 0.713 28 K HN 0.197 nan 8.250 nan 0.000 0.442 29 L N 0.949 122.169 121.223 -0.005 0.000 2.131 29 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 29 L C 2.348 179.216 176.870 -0.004 0.000 1.092 29 L CA 0.923 55.760 54.840 -0.004 0.000 0.759 29 L CB -0.260 41.796 42.059 -0.005 0.000 0.903 29 L HN 0.260 nan 8.230 nan 0.000 0.435 30 L N -1.034 120.186 121.223 -0.004 0.000 2.270 30 L HA 0.000 4.340 4.340 -0.000 0.000 0.210 30 L C 2.522 179.391 176.870 -0.003 0.000 1.104 30 L CA 0.846 55.683 54.840 -0.004 0.000 0.804 30 L CB -0.741 41.315 42.059 -0.004 0.000 0.937 30 L HN 0.250 nan 8.230 nan 0.000 0.450 31 G N 0.280 109.078 108.800 -0.003 0.000 2.511 31 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.217 31 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.217 31 G C 1.200 176.099 174.900 -0.002 0.000 1.133 31 G CA 0.381 45.480 45.100 -0.002 0.000 0.792 31 G HN 0.596 nan 8.290 nan 0.000 0.539 32 E N -0.300 119.899 120.200 -0.002 0.000 2.444 32 E HA 0.221 4.570 4.350 -0.000 0.000 0.191 32 E C 1.013 177.613 176.600 -0.001 0.000 1.041 32 E CA -0.638 55.761 56.400 -0.001 0.000 0.883 32 E CB 0.298 29.997 29.700 -0.001 0.000 1.024 32 E HN 0.319 nan 8.360 nan 0.000 0.470 33 R N 0.000 120.499 120.500 -0.001 0.000 2.786 33 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 33 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 33 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535