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 1unx_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIE NESARIKKLL GE 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 0.000 176.302 176.300 0.003 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 2 M N 1.573 121.175 119.600 0.003 0.000 2.492 2 M HA 0.100 4.580 4.480 0.000 0.000 0.262 2 M C 1.753 178.055 176.300 0.004 0.000 1.090 2 M CA 1.300 56.602 55.300 0.003 0.000 1.110 2 M CB -0.532 32.070 32.600 0.003 0.000 1.407 2 M HN 0.095 nan 8.290 nan 0.000 0.470 3 K N 1.039 121.441 120.400 0.004 0.000 2.067 3 K HA -0.124 4.196 4.320 0.000 0.000 0.203 3 K C 2.006 178.608 176.600 0.005 0.000 1.048 3 K CA 1.205 57.495 56.287 0.004 0.000 0.954 3 K CB -0.236 32.267 32.500 0.004 0.000 0.737 3 K HN 0.293 nan 8.250 nan 0.000 0.444 4 Q N 0.363 120.166 119.800 0.004 0.000 2.135 4 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 4 Q C 1.709 177.712 176.000 0.005 0.000 0.981 4 Q CA 1.900 57.705 55.803 0.004 0.000 0.856 4 Q CB -0.177 28.563 28.738 0.003 0.000 0.902 4 Q HN 0.397 nan 8.270 nan 0.000 0.425 5 I N 0.245 120.818 120.570 0.005 0.000 2.110 5 I HA -0.228 3.942 4.170 0.000 0.000 0.236 5 I C 2.535 178.656 176.117 0.007 0.000 1.068 5 I CA 1.143 62.446 61.300 0.005 0.000 1.333 5 I CB -0.519 37.484 38.000 0.004 0.000 1.054 5 I HN 0.302 nan 8.210 nan 0.000 0.402 6 E N 1.082 121.287 120.200 0.007 0.000 2.172 6 E HA -0.325 4.025 4.350 0.000 0.000 0.213 6 E C 1.735 178.342 176.600 0.011 0.000 1.051 6 E CA 2.218 58.623 56.400 0.009 0.000 0.860 6 E CB -0.350 29.355 29.700 0.009 0.000 0.755 6 E HN 0.440 nan 8.360 nan 0.000 0.462 7 D N -0.128 120.278 120.400 0.010 0.000 2.117 7 D HA -0.130 4.511 4.640 0.000 0.000 0.197 7 D C 1.915 178.222 176.300 0.012 0.000 0.987 7 D CA 0.879 54.885 54.000 0.010 0.000 0.829 7 D CB -0.112 40.692 40.800 0.007 0.000 0.961 7 D HN 0.056 nan 8.370 nan 0.000 0.460 8 K N 0.112 120.517 120.400 0.010 0.000 2.097 8 K HA -0.084 4.236 4.320 0.000 0.000 0.206 8 K C 2.028 178.637 176.600 0.013 0.000 1.049 8 K CA 0.356 56.650 56.287 0.010 0.000 0.933 8 K CB -0.433 32.072 32.500 0.008 0.000 0.717 8 K HN 0.164 nan 8.250 nan 0.000 0.442 9 L N 1.272 122.503 121.223 0.013 0.000 2.093 9 L HA -0.128 4.212 4.340 0.000 0.000 0.208 9 L C 2.297 179.182 176.870 0.024 0.000 1.085 9 L CA 1.572 56.421 54.840 0.015 0.000 0.755 9 L CB -0.728 41.339 42.059 0.012 0.000 0.904 9 L HN 0.129 nan 8.230 nan 0.000 0.435 10 E N -0.261 119.955 120.200 0.027 0.000 2.077 10 E HA -0.239 4.111 4.350 0.000 0.000 0.193 10 E C 2.205 178.832 176.600 0.045 0.000 0.989 10 E CA 1.317 57.740 56.400 0.039 0.000 0.800 10 E CB -0.028 29.690 29.700 0.031 0.000 0.746 10 E HN 0.476 nan 8.360 nan 0.000 0.452 11 E N -0.251 119.969 120.200 0.032 0.000 2.077 11 E HA -0.194 4.156 4.350 0.000 0.000 0.193 11 E C 2.074 178.697 176.600 0.040 0.000 0.989 11 E CA 1.318 57.738 56.400 0.032 0.000 0.800 11 E CB -0.161 29.551 29.700 0.020 0.000 0.746 11 E HN 0.311 nan 8.360 nan 0.000 0.452 12 I N 0.962 121.550 120.570 0.031 0.000 2.226 12 I HA -0.271 3.899 4.170 0.000 0.000 0.245 12 I C 2.507 178.642 176.117 0.030 0.000 1.100 12 I CA 0.730 62.045 61.300 0.025 0.000 1.374 12 I CB -0.125 37.883 38.000 0.013 0.000 1.057 12 I HN 0.279 nan 8.210 nan 0.000 0.413 13 L N -0.292 120.953 121.223 0.036 0.000 2.083 13 L HA -0.232 4.108 4.340 0.000 0.000 0.209 13 L C 2.680 179.623 176.870 0.121 0.000 1.083 13 L CA 1.534 56.392 54.840 0.031 0.000 0.752 13 L CB -0.242 41.850 42.059 0.056 0.000 0.899 13 L HN 0.267 nan 8.230 nan 0.000 0.433 14 S N -0.301 115.506 115.700 0.177 0.000 2.370 14 S HA -0.187 4.283 4.470 0.000 0.000 0.226 14 S C 1.923 176.631 174.600 0.180 0.000 1.033 14 S CA 1.257 59.589 58.200 0.220 0.000 1.011 14 S CB 0.003 63.273 63.200 0.117 0.000 0.852 14 S HN 0.322 nan 8.310 nan 0.000 0.457 15 K N 1.491 121.958 120.400 0.111 0.000 2.097 15 K HA 0.078 4.398 4.320 0.000 0.000 0.206 15 K C 1.990 178.666 176.600 0.127 0.000 1.049 15 K CA 0.884 57.241 56.287 0.116 0.000 0.933 15 K CB -1.041 31.501 32.500 0.070 0.000 0.717 15 K HN 0.417 nan 8.250 nan 0.000 0.442 16 L N -0.654 120.606 121.223 0.062 0.000 2.027 16 L HA -0.182 4.158 4.340 0.000 0.000 0.206 16 L C 2.211 179.066 176.870 -0.025 0.000 1.074 16 L CA 1.200 56.030 54.840 -0.017 0.000 0.745 16 L CB -0.527 41.473 42.059 -0.098 0.000 0.898 16 L HN 0.066 nan 8.230 nan 0.000 0.433 17 Y N -0.588 119.741 120.300 0.047 0.000 2.139 17 Y HA -0.361 4.189 4.550 0.000 0.000 0.282 17 Y C 2.831 178.777 175.900 0.076 0.000 1.179 17 Y CA 2.095 60.226 58.100 0.051 0.000 1.161 17 Y CB -0.768 37.723 38.460 0.051 0.000 0.970 17 Y HN 0.251 nan 8.280 nan 0.000 0.511 18 H N -0.100 119.074 119.070 0.173 0.000 2.321 18 H HA -0.147 4.409 4.556 0.000 0.000 0.300 18 H C 2.081 177.446 175.328 0.063 0.000 1.087 18 H CA 2.146 58.251 56.048 0.095 0.000 1.319 18 H CB -0.536 29.265 29.762 0.066 0.000 1.379 18 H HN 0.297 nan 8.280 nan 0.000 0.501 19 I N 0.353 120.927 120.570 0.007 0.000 2.194 19 I HA -0.287 3.883 4.170 0.000 0.000 0.246 19 I C 2.312 178.376 176.117 -0.087 0.000 1.093 19 I CA 1.725 62.978 61.300 -0.079 0.000 1.355 19 I CB -0.434 37.561 38.000 -0.009 0.000 1.046 19 I HN 0.434 nan 8.210 nan 0.000 0.413 20 E N 0.961 121.137 120.200 -0.040 0.000 2.058 20 E HA -0.215 4.135 4.350 0.000 0.000 0.194 20 E C 1.961 178.543 176.600 -0.029 0.000 0.997 20 E CA 1.341 57.726 56.400 -0.025 0.000 0.801 20 E CB -0.148 29.564 29.700 0.021 0.000 0.746 20 E HN 0.511 nan 8.360 nan 0.000 0.450 21 N N 1.074 119.759 118.700 -0.025 0.000 2.104 21 N HA -0.188 4.552 4.740 0.000 0.000 0.190 21 N C 1.619 177.075 175.510 -0.089 0.000 1.024 21 N CA 1.102 54.130 53.050 -0.037 0.000 0.853 21 N CB -0.346 38.132 38.487 -0.016 0.000 1.008 21 N HN 0.266 nan 8.380 nan 0.000 0.424 22 E N 0.436 120.524 120.200 -0.188 0.000 2.070 22 E HA -0.104 4.246 4.350 0.000 0.000 0.197 22 E C 1.925 178.471 176.600 -0.089 0.000 1.004 22 E CA 1.396 57.693 56.400 -0.171 0.000 0.805 22 E CB -0.023 29.538 29.700 -0.231 0.000 0.744 22 E HN 0.251 nan 8.360 nan 0.000 0.451 23 S N 0.377 116.033 115.700 -0.073 0.000 2.368 23 S HA -0.155 4.315 4.470 0.000 0.000 0.224 23 S C 2.044 176.626 174.600 -0.031 0.000 1.029 23 S CA 0.845 59.019 58.200 -0.043 0.000 0.988 23 S CB -0.204 62.976 63.200 -0.035 0.000 0.838 23 S HN 0.400 nan 8.310 nan 0.000 0.462 24 A N 2.096 124.899 122.820 -0.028 0.000 1.851 24 A HA -0.172 4.148 4.320 0.000 0.000 0.216 24 A C 2.091 179.666 177.584 -0.016 0.000 1.195 24 A CA 1.893 53.921 52.037 -0.016 0.000 0.622 24 A CB -0.684 18.311 19.000 -0.009 0.000 0.831 24 A HN 0.306 nan 8.150 nan 0.000 0.444 25 R N -0.026 120.461 120.500 -0.021 0.000 2.168 25 R HA -0.198 4.142 4.340 0.000 0.000 0.242 25 R C 1.934 178.224 176.300 -0.016 0.000 1.123 25 R CA 2.295 58.384 56.100 -0.018 0.000 0.928 25 R CB -0.885 29.400 30.300 -0.026 0.000 0.873 25 R HN 0.659 nan 8.270 nan 0.000 0.434 26 I N 0.703 121.260 120.570 -0.021 0.000 2.248 26 I HA -0.345 3.825 4.170 0.000 0.000 0.248 26 I C 2.493 178.603 176.117 -0.012 0.000 1.107 26 I CA 1.489 62.779 61.300 -0.016 0.000 1.373 26 I CB -0.600 37.388 38.000 -0.020 0.000 1.055 26 I HN 0.304 nan 8.210 nan 0.000 0.418 27 K N 2.180 122.573 120.400 -0.012 0.000 2.002 27 K HA -0.253 4.067 4.320 0.000 0.000 0.209 27 K C 2.203 178.799 176.600 -0.006 0.000 1.048 27 K CA 1.741 58.023 56.287 -0.008 0.000 0.930 27 K CB -0.217 32.278 32.500 -0.009 0.000 0.714 27 K HN 0.227 nan 8.250 nan 0.000 0.438 28 K N 1.040 121.437 120.400 -0.006 0.000 2.015 28 K HA -0.187 4.133 4.320 0.000 0.000 0.216 28 K C 2.288 178.886 176.600 -0.004 0.000 1.052 28 K CA 1.802 58.087 56.287 -0.004 0.000 0.937 28 K CB -0.405 32.093 32.500 -0.004 0.000 0.719 28 K HN 0.235 nan 8.250 nan 0.000 0.446 29 L N 0.769 121.989 121.223 -0.004 0.000 2.351 29 L HA -0.209 4.131 4.340 0.000 0.000 0.220 29 L C 2.227 179.095 176.870 -0.003 0.000 1.127 29 L CA 0.366 55.204 54.840 -0.004 0.000 0.786 29 L CB -0.139 41.917 42.059 -0.004 0.000 0.914 29 L HN 0.286 nan 8.230 nan 0.000 0.443 30 L N -2.012 119.209 121.223 -0.004 0.000 2.276 30 L HA 0.207 4.547 4.340 0.000 0.000 0.194 30 L C 1.790 178.658 176.870 -0.003 0.000 1.099 30 L CA 1.862 56.700 54.840 -0.004 0.000 0.800 30 L CB -0.874 41.182 42.059 -0.005 0.000 0.994 30 L HN 0.139 nan 8.230 nan 0.000 0.475 31 G N -2.393 106.405 108.800 -0.003 0.000 2.509 31 G HA2 0.525 4.485 3.960 0.000 0.000 0.168 31 G HA3 0.525 4.485 3.960 0.000 0.000 0.168 31 G C -0.262 174.637 174.900 -0.002 0.000 1.415 31 G CA 0.975 46.074 45.100 -0.002 0.000 0.686 31 G HN 0.467 nan 8.290 nan 0.000 0.677 32 E N 0.000 120.199 120.200 -0.002 0.000 0.000 32 E HA 0.000 4.350 4.350 0.000 0.000 0.000 32 E CA 0.000 nan 56.400 nan 0.000 0.000 32 E CB 0.000 nan 29.700 nan 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000