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 1mje_1_B DATA FIRST_RESID 7 DATA SEQUENCE PVDLGLLEED DEFEEFPAEX XXXXXXXXXX HVWEDNWDDX XXXDDFSNQL DATA SEQUENCE RAELEKH 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.294 177.300 -0.010 0.000 1.155 7 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 7 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 8 V N 1.901 121.809 119.914 -0.010 0.000 2.611 8 V HA 0.132 4.252 4.120 0.000 0.000 0.296 8 V C 0.934 177.021 176.094 -0.012 0.000 1.006 8 V CA 1.090 63.383 62.300 -0.012 0.000 1.194 8 V CB -0.203 31.613 31.823 -0.012 0.000 0.871 8 V HN 0.915 nan 8.190 nan 0.000 0.470 9 D N 4.507 124.899 120.400 -0.013 0.000 2.362 9 D HA 0.191 4.831 4.640 0.000 0.000 0.238 9 D C 0.307 176.599 176.300 -0.014 0.000 1.212 9 D CA 0.001 53.993 54.000 -0.013 0.000 0.902 9 D CB 0.747 41.538 40.800 -0.014 0.000 1.180 9 D HN 0.332 nan 8.370 nan 0.000 0.445 10 L N 1.389 122.603 121.223 -0.014 0.000 3.366 10 L HA 0.471 4.811 4.340 0.000 0.000 0.304 10 L C 1.090 177.950 176.870 -0.017 0.000 1.292 10 L CA -0.114 54.717 54.840 -0.015 0.000 1.012 10 L CB 1.034 43.086 42.059 -0.013 0.000 1.414 10 L HN 0.589 nan 8.230 nan 0.000 0.603 11 G N -1.403 107.385 108.800 -0.019 0.000 3.102 11 G HA2 0.212 4.173 3.960 0.000 0.000 0.204 11 G HA3 0.212 4.173 3.960 0.000 0.000 0.204 11 G C 0.852 175.736 174.900 -0.026 0.000 1.155 11 G CA 0.009 45.095 45.100 -0.023 0.000 0.931 11 G HN 0.155 nan 8.290 nan 0.000 0.691 12 L N 0.827 122.036 121.223 -0.023 0.000 2.590 12 L HA 0.375 4.715 4.340 0.000 0.000 0.227 12 L C 0.815 177.670 176.870 -0.024 0.000 1.099 12 L CA -0.252 54.573 54.840 -0.024 0.000 0.872 12 L CB 0.295 42.342 42.059 -0.021 0.000 1.088 12 L HN 0.157 nan 8.230 nan 0.000 0.479 13 L N 1.416 122.625 121.223 -0.023 0.000 2.513 13 L HA 0.019 4.359 4.340 0.000 0.000 0.272 13 L C 0.261 177.116 176.870 -0.025 0.000 1.187 13 L CA 0.292 55.119 54.840 -0.022 0.000 0.895 13 L CB 0.196 42.243 42.059 -0.020 0.000 1.147 13 L HN 0.056 nan 8.230 nan 0.000 0.483 14 E N 4.842 125.028 120.200 -0.024 0.000 2.003 14 E HA 0.099 4.449 4.350 0.000 0.000 0.279 14 E C -0.430 176.158 176.600 -0.021 0.000 1.132 14 E CA -0.342 56.043 56.400 -0.026 0.000 0.888 14 E CB 0.226 29.913 29.700 -0.022 0.000 1.056 14 E HN 0.521 nan 8.360 nan 0.000 0.399 15 E N 2.816 123.002 120.200 -0.025 0.000 2.481 15 E HA -0.100 4.250 4.350 0.000 0.000 0.263 15 E C 0.154 176.751 176.600 -0.005 0.000 0.992 15 E CA 0.247 56.637 56.400 -0.017 0.000 0.938 15 E CB 0.390 30.076 29.700 -0.023 0.000 0.933 15 E HN 0.580 nan 8.360 nan 0.000 0.453 16 D N 2.030 122.432 120.400 0.003 0.000 2.745 16 D HA -0.070 4.571 4.640 0.000 0.000 0.229 16 D C 0.181 176.502 176.300 0.036 0.000 1.088 16 D CA 0.124 54.133 54.000 0.016 0.000 1.054 16 D CB -0.157 40.650 40.800 0.012 0.000 1.132 16 D HN 0.520 nan 8.370 nan 0.000 0.464 17 D N -1.233 119.193 120.400 0.042 0.000 1.999 17 D HA -0.161 4.479 4.640 0.000 0.000 0.758 17 D C -0.564 175.778 176.300 0.069 0.000 0.564 17 D CA -0.285 53.764 54.000 0.082 0.000 1.286 17 D CB -0.955 39.886 40.800 0.070 0.000 1.248 17 D HN 0.320 nan 8.370 nan 0.000 0.365 18 E N 1.820 122.003 120.200 -0.029 0.000 2.328 18 E HA 0.352 4.702 4.350 0.000 0.000 0.265 18 E C -0.255 176.288 176.600 -0.096 0.000 1.057 18 E CA -0.477 55.824 56.400 -0.167 0.000 0.916 18 E CB 0.032 29.641 29.700 -0.151 0.000 0.993 18 E HN 0.420 nan 8.360 nan 0.000 0.446 19 F N 0.051 119.999 119.950 -0.004 0.000 2.457 19 F HA 0.576 5.103 4.527 0.000 0.000 0.330 19 F C 0.200 175.989 175.800 -0.018 0.000 1.069 19 F CA -1.503 56.494 58.000 -0.004 0.000 1.009 19 F CB 0.762 39.766 39.000 0.007 0.000 1.276 19 F HN 0.149 nan 8.300 nan 0.000 0.492 20 E N 0.762 121.131 120.200 0.281 0.000 2.214 20 E HA 0.124 4.474 4.350 0.000 0.000 0.274 20 E C 0.587 177.306 176.600 0.198 0.000 0.977 20 E CA -0.438 56.040 56.400 0.130 0.000 0.827 20 E CB 1.814 31.520 29.700 0.011 0.000 1.130 20 E HN 0.822 nan 8.360 nan 0.000 0.394 21 E N 2.322 122.575 120.200 0.089 0.000 2.094 21 E HA -0.227 4.123 4.350 0.000 0.000 0.232 21 E C -0.020 176.664 176.600 0.139 0.000 1.055 21 E CA 1.843 58.300 56.400 0.095 0.000 0.923 21 E CB -0.194 29.476 29.700 -0.049 0.000 0.815 21 E HN 0.416 nan 8.360 nan 0.000 0.502 22 F N -3.636 116.352 119.950 0.063 0.000 2.518 22 F HA 0.521 5.048 4.527 0.000 0.000 0.323 22 F C -2.089 173.735 175.800 0.039 0.000 1.129 22 F CA -2.829 55.191 58.000 0.034 0.000 0.920 22 F CB 1.183 40.195 39.000 0.021 0.000 1.160 22 F HN -0.081 nan 8.300 nan 0.000 0.440 23 P HA -0.302 nan 4.420 nan 0.000 0.228 23 P C 0.240 177.614 177.300 0.123 0.000 1.155 23 P CA 2.606 65.787 63.100 0.136 0.000 0.873 23 P CB 0.010 31.787 31.700 0.128 0.000 0.769 24 A N -2.008 120.949 122.820 0.228 0.000 2.969 24 A HA 0.582 4.902 4.320 0.000 0.000 0.328 24 A C 0.427 178.020 177.584 0.016 0.000 1.355 24 A CA 0.150 52.298 52.037 0.185 0.000 1.018 24 A CB -0.288 18.885 19.000 0.289 0.000 1.159 24 A HN 0.153 nan 8.150 nan 0.000 0.505 38 V N 1.219 120.717 119.914 -0.695 0.000 2.467 38 V HA -0.220 3.900 4.120 0.000 0.000 0.266 38 V C 1.078 177.100 176.094 -0.119 0.000 1.124 38 V CA 1.935 64.016 62.300 -0.365 0.000 1.121 38 V CB -1.276 30.472 31.823 -0.125 0.000 0.695 38 V HN 0.857 nan 8.190 nan 0.000 0.466 39 W N -0.452 120.949 121.300 0.168 0.000 2.666 39 W HA 0.689 5.349 4.660 0.000 0.000 0.334 39 W C -0.103 176.258 176.519 -0.264 0.000 1.051 39 W CA -1.571 55.776 57.345 0.003 0.000 1.224 39 W CB 0.831 30.243 29.460 -0.080 0.000 1.405 39 W HN 0.034 nan 8.180 nan 0.000 0.513 40 E N 2.259 122.069 120.200 -0.650 0.000 2.324 40 E HA -0.035 4.315 4.350 0.000 0.000 0.271 40 E C 0.582 176.980 176.600 -0.336 0.000 1.028 40 E CA -0.075 55.771 56.400 -0.924 0.000 0.890 40 E CB 0.819 29.686 29.700 -1.389 0.000 1.004 40 E HN 0.241 nan 8.360 nan 0.000 0.431 41 D N 3.444 123.752 120.400 -0.154 0.000 2.225 41 D HA -0.176 4.464 4.640 0.000 0.000 0.229 41 D C -0.196 176.065 176.300 -0.065 0.000 1.096 41 D CA 1.356 55.358 54.000 0.003 0.000 0.964 41 D CB -0.205 40.601 40.800 0.010 0.000 1.336 41 D HN 0.497 nan 8.370 nan 0.000 0.511 42 N N 0.763 119.427 118.700 -0.059 0.000 2.483 42 N HA -0.037 4.703 4.740 0.000 0.000 0.264 42 N C 0.565 176.040 175.510 -0.059 0.000 1.197 42 N CA -0.267 52.775 53.050 -0.012 0.000 0.927 42 N CB 0.553 39.045 38.487 0.008 0.000 1.065 42 N HN 0.243 nan 8.380 nan 0.000 0.461 43 W N 2.000 123.279 121.300 -0.035 0.000 1.049 43 W HA -0.069 4.591 4.660 0.000 0.000 0.419 43 W C 0.842 177.339 176.519 -0.037 0.000 0.892 43 W CA 0.758 58.080 57.345 -0.040 0.000 1.111 43 W CB -0.214 29.231 29.460 -0.024 0.000 1.658 43 W HN 0.450 nan 8.180 nan 0.000 0.672 44 D N 2.008 122.675 120.400 0.447 0.000 2.836 44 D HA -0.131 4.509 4.640 0.000 0.000 0.220 44 D C -0.130 176.233 176.300 0.105 0.000 1.094 44 D CA 1.541 55.673 54.000 0.221 0.000 0.820 44 D CB 0.147 41.046 40.800 0.165 0.000 1.171 44 D HN 0.310 nan 8.370 nan 0.000 0.507 51 D N -0.732 119.567 120.400 -0.170 0.000 2.348 51 D HA 0.218 4.858 4.640 0.000 0.000 0.216 51 D C 1.241 177.314 176.300 -0.378 0.000 0.970 51 D CA 0.615 54.433 54.000 -0.303 0.000 0.889 51 D CB -0.069 40.464 40.800 -0.446 0.000 0.912 51 D HN 0.597 nan 8.370 nan 0.000 0.524 52 F N 0.241 120.166 119.950 -0.042 0.000 2.243 52 F HA -0.035 4.492 4.527 0.000 0.000 0.287 52 F C 2.617 178.403 175.800 -0.023 0.000 1.067 52 F CA 0.425 58.400 58.000 -0.042 0.000 1.304 52 F CB -0.271 38.692 39.000 -0.062 0.000 1.087 52 F HN -0.110 nan 8.300 nan 0.000 0.513 53 S N -0.315 115.483 115.700 0.163 0.000 2.400 53 S HA -0.158 4.312 4.470 0.000 0.000 0.232 53 S C 0.542 175.178 174.600 0.059 0.000 1.025 53 S CA 0.977 59.235 58.200 0.097 0.000 0.993 53 S CB -0.689 62.555 63.200 0.074 0.000 0.808 53 S HN 0.269 nan 8.310 nan 0.000 0.478 54 N N 2.549 121.267 118.700 0.031 0.000 2.699 54 N HA 0.240 4.980 4.740 0.000 0.000 0.232 54 N C -1.077 174.438 175.510 0.007 0.000 1.027 54 N CA -0.151 52.907 53.050 0.015 0.000 0.920 54 N CB 0.813 39.299 38.487 -0.001 0.000 1.148 54 N HN 0.314 nan 8.380 nan 0.000 0.509 55 Q N 1.900 121.714 119.800 0.023 0.000 2.267 55 Q HA 0.154 4.494 4.340 0.000 0.000 0.255 55 Q C 1.674 177.682 176.000 0.014 0.000 0.923 55 Q CA -0.341 55.474 55.803 0.021 0.000 0.925 55 Q CB 2.210 30.972 28.738 0.040 0.000 1.195 55 Q HN 0.594 nan 8.270 nan 0.000 0.417 56 L N 1.685 122.911 121.223 0.006 0.000 1.932 56 L HA -0.194 4.146 4.340 0.000 0.000 0.217 56 L C 2.014 178.891 176.870 0.012 0.000 1.077 56 L CA 1.309 56.152 54.840 0.005 0.000 0.765 56 L CB -0.421 41.637 42.059 -0.000 0.000 0.888 56 L HN 0.560 nan 8.230 nan 0.000 0.433 57 R N 0.451 120.960 120.500 0.016 0.000 2.204 57 R HA -0.196 4.144 4.340 0.000 0.000 0.253 57 R C 2.033 178.346 176.300 0.022 0.000 1.172 57 R CA 1.871 57.983 56.100 0.019 0.000 0.994 57 R CB -0.534 29.780 30.300 0.024 0.000 0.874 57 R HN 0.755 nan 8.270 nan 0.000 0.462 58 A N -0.655 122.180 122.820 0.025 0.000 2.044 58 A HA 0.066 4.386 4.320 0.000 0.000 0.213 58 A C 1.644 179.242 177.584 0.023 0.000 1.169 58 A CA 0.285 52.339 52.037 0.028 0.000 0.724 58 A CB -0.046 18.976 19.000 0.037 0.000 0.840 58 A HN 0.211 nan 8.150 nan 0.000 0.463 59 E N 0.140 120.352 120.200 0.019 0.000 2.209 59 E HA -0.194 4.157 4.350 0.000 0.000 0.196 59 E C 1.830 178.439 176.600 0.014 0.000 0.993 59 E CA 0.735 57.145 56.400 0.015 0.000 0.819 59 E CB -0.297 29.409 29.700 0.010 0.000 0.745 59 E HN 0.689 nan 8.360 nan 0.000 0.477 60 L N 0.903 122.134 121.223 0.014 0.000 1.970 60 L HA -0.232 4.108 4.340 0.000 0.000 0.212 60 L C 2.045 178.923 176.870 0.014 0.000 1.071 60 L CA 1.591 56.439 54.840 0.013 0.000 0.751 60 L CB -0.077 41.990 42.059 0.013 0.000 0.889 60 L HN -0.013 nan 8.230 nan 0.000 0.432 61 E N 0.701 120.911 120.200 0.017 0.000 2.331 61 E HA -0.157 4.193 4.350 0.000 0.000 0.199 61 E C 1.014 177.624 176.600 0.016 0.000 1.008 61 E CA 1.223 57.633 56.400 0.017 0.000 0.843 61 E CB -0.223 29.489 29.700 0.020 0.000 0.761 61 E HN 0.391 nan 8.360 nan 0.000 0.507 62 K N 0.230 120.640 120.400 0.016 0.000 2.363 62 K HA 0.571 4.891 4.320 0.000 0.000 0.240 62 K C -0.220 176.388 176.600 0.012 0.000 1.169 62 K CA 0.590 56.886 56.287 0.015 0.000 1.131 62 K CB -0.877 31.634 32.500 0.017 0.000 1.771 62 K HN 0.512 nan 8.250 nan 0.000 0.380 63 H N 0.000 119.077 119.070 0.011 0.000 2.539 63 H HA 0.000 4.556 4.556 0.000 0.000 0.296 63 H CA 0.000 56.053 56.048 0.009 0.000 1.023 63 H CB 0.000 nan 29.762 nan 0.000 1.292 63 H HN 0.000 nan 8.280 nan 0.000 0.496