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 1u0p_8_A DATA FIRST_RESID 1 DATA SEQUENCE GYIPEAPRDG QAYVRKDGEW VLLSTFL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.000 3.960 0.067 0.000 0.244 1 G C 0.000 175.006 174.900 0.177 0.000 0.946 1 G CA 0.000 45.155 45.100 0.091 0.000 0.502 2 Y N 3.759 124.055 120.300 -0.006 0.000 2.464 2 Y HA 0.437 4.982 4.550 -0.008 0.000 0.326 2 Y C -0.956 174.939 175.900 -0.009 0.000 0.969 2 Y CA -1.566 56.529 58.100 -0.008 0.000 1.270 2 Y CB 0.426 38.881 38.460 -0.008 0.000 1.103 2 Y HN 0.021 8.420 8.280 0.198 0.000 0.491 3 I N 8.817 129.265 120.570 -0.203 0.000 2.291 3 I HA 0.195 4.299 4.170 -0.110 0.000 0.292 3 I C -1.737 174.195 176.117 -0.310 0.000 1.064 3 I CA -2.312 58.875 61.300 -0.188 0.000 1.269 3 I CB -0.291 37.639 38.000 -0.117 0.000 1.418 3 I HN -0.008 8.083 8.210 -0.199 0.000 0.485 4 P HA 0.097 4.330 4.420 -0.313 0.000 0.271 4 P C -1.030 176.178 177.300 -0.154 0.000 1.218 4 P CA -0.883 62.087 63.100 -0.216 0.000 0.780 4 P CB 0.788 32.422 31.700 -0.111 0.000 0.901 5 E N 2.050 122.163 120.200 -0.146 0.000 1.774 5 E HA -0.100 4.187 4.350 -0.105 0.000 0.265 5 E C 0.063 176.614 176.600 -0.082 0.000 1.207 5 E CA -0.006 56.328 56.400 -0.110 0.000 1.054 5 E CB -1.909 27.723 29.700 -0.114 0.000 1.074 5 E HN 0.335 8.597 8.360 -0.163 0.000 0.433 6 A N 5.211 127.990 122.820 -0.067 0.000 1.897 6 A HA 0.103 4.395 4.320 -0.048 0.000 0.215 6 A C -1.729 175.831 177.584 -0.040 0.000 1.181 6 A CA 0.892 52.899 52.037 -0.049 0.000 0.620 6 A CB -1.181 17.796 19.000 -0.039 0.000 0.821 6 A HN -0.179 7.906 8.150 -0.071 0.022 0.443 7 P HA -0.117 4.293 4.420 -0.016 0.000 0.250 7 P C -1.186 176.099 177.300 -0.026 0.000 1.161 7 P CA 0.573 63.659 63.100 -0.024 0.000 0.863 7 P CB -0.895 30.793 31.700 -0.021 0.000 0.827 8 R N 2.641 123.130 120.500 -0.018 0.000 2.803 8 R HA 0.205 4.527 4.340 -0.030 0.000 0.276 8 R C -1.128 175.175 176.300 0.004 0.000 0.978 8 R CA -0.681 55.408 56.100 -0.018 0.000 0.939 8 R CB 2.200 32.484 30.300 -0.027 0.000 1.179 8 R HN -0.148 8.114 8.270 -0.013 0.000 0.472 9 D N 1.009 121.417 120.400 0.014 0.000 2.567 9 D HA 0.100 4.760 4.640 0.033 0.000 0.268 9 D C -0.064 176.261 176.300 0.042 0.000 1.448 9 D CA 0.097 54.120 54.000 0.038 0.000 0.811 9 D CB 0.496 41.334 40.800 0.063 0.000 1.192 9 D HN 0.096 8.466 8.370 0.001 0.000 0.488 10 G N -1.241 107.570 108.800 0.019 0.000 2.168 10 G HA2 -0.326 3.636 3.960 0.002 0.000 0.263 10 G HA3 -0.326 3.650 3.960 0.025 0.000 0.263 10 G C -0.955 173.966 174.900 0.035 0.000 0.977 10 G CA 0.245 45.357 45.100 0.019 0.000 0.659 10 G HN -0.296 7.995 8.290 0.002 0.000 0.533 11 Q N -0.368 119.464 119.800 0.052 0.000 2.241 11 Q HA 0.118 4.522 4.340 0.106 0.000 0.254 11 Q C -1.498 174.529 176.000 0.045 0.000 0.917 11 Q CA -1.040 54.824 55.803 0.103 0.000 0.919 11 Q CB 1.162 30.012 28.738 0.186 0.000 1.237 11 Q HN -0.173 8.037 8.270 0.045 0.087 0.434 12 A N 3.548 126.418 122.820 0.083 0.000 2.343 12 A HA 0.393 4.576 4.320 -0.229 0.000 0.308 12 A C -1.781 175.928 177.584 0.209 0.000 1.092 12 A CA -0.764 51.272 52.037 -0.002 0.000 0.751 12 A CB 2.534 21.528 19.000 -0.011 0.000 1.203 12 A HN 0.129 8.355 8.150 0.127 0.000 0.452 13 Y N 2.101 122.420 120.300 0.032 0.000 2.304 13 Y HA 0.413 5.153 4.550 0.147 -0.101 0.328 13 Y C 0.186 176.245 175.900 0.266 0.000 1.123 13 Y CA -3.538 54.636 58.100 0.123 0.000 1.218 13 Y CB 0.099 38.570 38.460 0.019 0.000 1.207 13 Y HN 0.357 8.433 8.280 -0.339 0.000 0.495 14 V N 1.662 121.873 119.914 0.494 0.000 2.919 14 V HA 0.450 4.850 4.120 0.467 0.000 0.316 14 V C -1.102 175.199 176.094 0.346 0.000 1.077 14 V CA -2.454 60.088 62.300 0.402 0.000 0.977 14 V CB 3.229 35.169 31.823 0.195 0.000 1.039 14 V HN 1.079 9.403 8.190 0.437 0.128 0.441 15 R N 2.565 123.074 120.500 0.014 0.000 2.287 15 R HA 0.352 4.560 4.340 -0.532 -0.188 0.327 15 R C -0.469 175.699 176.300 -0.220 0.000 1.109 15 R CA -0.612 55.225 56.100 -0.438 0.000 1.013 15 R CB 0.215 29.979 30.300 -0.894 0.000 1.126 15 R HN 0.386 8.701 8.270 0.076 0.000 0.503 16 K N 4.197 124.511 120.400 -0.143 0.000 2.221 16 K HA 0.234 4.505 4.320 -0.083 0.000 0.258 16 K C -0.432 176.107 176.600 -0.103 0.000 0.944 16 K CA -2.782 53.454 56.287 -0.086 0.000 0.823 16 K CB 1.181 33.666 32.500 -0.025 0.000 1.113 16 K HN 0.675 8.851 8.250 -0.122 0.000 0.431 17 D N 3.578 123.926 120.400 -0.086 0.000 2.811 17 D HA -0.311 4.290 4.640 -0.066 0.000 0.231 17 D C 0.134 176.370 176.300 -0.107 0.000 1.157 17 D CA 0.661 54.614 54.000 -0.077 0.000 0.716 17 D CB -0.707 40.060 40.800 -0.054 0.000 1.077 17 D HN 0.708 9.034 8.370 -0.074 0.000 0.428 18 G N -5.791 102.915 108.800 -0.156 0.000 2.184 18 G HA2 -0.498 3.324 3.960 -0.229 0.000 0.264 18 G HA3 -0.498 3.376 3.960 -0.144 0.000 0.264 18 G C -0.730 174.010 174.900 -0.266 0.000 0.975 18 G CA 0.065 45.047 45.100 -0.197 0.000 0.642 18 G HN 0.463 8.626 8.290 -0.163 0.029 0.536 19 E N -0.792 119.256 120.200 -0.254 0.000 2.299 19 E HA 0.309 4.489 4.350 -0.283 0.000 0.265 19 E C -1.493 174.949 176.600 -0.264 0.000 0.911 19 E CA -2.294 53.964 56.400 -0.237 0.000 0.789 19 E CB 3.567 33.213 29.700 -0.091 0.000 1.246 19 E HN 0.099 8.124 8.360 -0.202 0.213 0.427 20 W N -0.465 120.822 121.300 -0.023 0.000 2.322 20 W HA 0.299 5.170 4.660 0.024 -0.197 0.307 20 W C 0.509 176.987 176.519 -0.068 0.000 1.220 20 W CA -0.307 57.024 57.345 -0.022 0.000 1.210 20 W CB 0.920 30.355 29.460 -0.043 0.000 1.223 20 W HN 0.181 8.388 8.180 0.044 0.000 0.511 21 V N 2.587 122.654 119.914 0.255 0.000 2.760 21 V HA 0.358 4.508 4.120 0.050 0.000 0.309 21 V C -1.551 174.654 176.094 0.186 0.000 1.077 21 V CA -1.516 60.861 62.300 0.127 0.000 0.910 21 V CB 2.870 34.739 31.823 0.076 0.000 1.008 21 V HN 1.179 9.473 8.190 0.363 0.114 0.424 22 L N 2.249 123.554 121.223 0.136 0.000 2.334 22 L HA 0.665 5.364 4.340 0.330 -0.160 0.277 22 L C 0.520 177.485 176.870 0.159 0.000 1.075 22 L CA -2.143 52.836 54.840 0.231 0.000 0.804 22 L CB -0.837 41.392 42.059 0.284 0.000 1.174 22 L HN 0.059 8.319 8.230 0.051 0.000 0.438 23 L N 2.649 123.967 121.223 0.159 0.000 2.347 23 L HA -0.139 4.261 4.340 0.101 0.000 0.172 23 L C 0.551 177.485 176.870 0.106 0.000 1.009 23 L CA 1.195 56.103 54.840 0.112 0.000 0.974 23 L CB 0.241 42.356 42.059 0.094 0.000 1.427 23 L HN 0.508 8.726 8.230 0.189 0.126 0.507 24 S N -2.756 112.995 115.700 0.086 0.000 3.697 24 S HA -0.223 4.285 4.470 0.064 0.000 0.569 24 S C -1.412 173.254 174.600 0.111 0.000 0.803 24 S CA 0.143 58.394 58.200 0.085 0.000 1.299 24 S CB 0.266 63.519 63.200 0.088 0.000 1.561 24 S HN -0.024 8.330 8.310 0.073 0.000 0.611 25 T N 3.874 118.483 114.554 0.093 0.000 2.899 25 T HA 0.047 4.479 4.350 0.137 0.000 0.295 25 T C 0.163 174.957 174.700 0.157 0.000 1.033 25 T CA 0.165 62.336 62.100 0.118 0.000 1.084 25 T CB 0.605 69.520 68.868 0.079 0.000 0.979 25 T HN -0.184 8.096 8.240 0.067 0.000 0.532 26 F N 3.886 123.846 119.950 0.016 0.000 2.321 26 F HA 0.085 4.620 4.527 0.014 0.000 0.318 26 F C 0.671 176.477 175.800 0.010 0.000 1.129 26 F CA -0.433 57.575 58.000 0.013 0.000 1.074 26 F CB 0.433 39.440 39.000 0.012 0.000 1.432 26 F HN -0.279 8.194 8.300 0.288 0.000 0.502 27 L N 0.000 121.121 121.223 -0.170 0.000 2.949 27 L HA 0.000 4.292 4.340 -0.080 0.000 0.249 27 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 27 L CB 0.000 41.938 42.059 -0.201 0.000 0.961 27 L HN 0.000 7.769 8.230 -0.768 0.000 0.502