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 1dpj_1_B DATA FIRST_RESID 3 DATA SEQUENCE TDQQKVSEIF QSSKEKLQGD AKVVSDAFK 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.676 174.700 -0.040 0.000 1.109 3 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 3 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 4 D N 0.143 120.518 120.400 -0.041 0.000 2.144 4 D HA -0.096 4.544 4.640 0.000 0.000 0.199 4 D C 1.933 178.187 176.300 -0.078 0.000 0.984 4 D CA 1.746 55.714 54.000 -0.054 0.000 0.834 4 D CB -0.086 40.686 40.800 -0.046 0.000 0.955 4 D HN 0.714 nan 8.370 nan 0.000 0.465 5 Q N 0.287 120.046 119.800 -0.069 0.000 2.084 5 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 5 Q C 1.984 177.925 176.000 -0.097 0.000 0.978 5 Q CA 1.321 57.073 55.803 -0.085 0.000 0.844 5 Q CB 0.075 28.780 28.738 -0.055 0.000 0.898 5 Q HN 0.342 nan 8.270 nan 0.000 0.426 6 Q N -0.064 119.694 119.800 -0.070 0.000 2.119 6 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 6 Q C 1.979 177.931 176.000 -0.079 0.000 0.972 6 Q CA 1.410 57.175 55.803 -0.063 0.000 0.847 6 Q CB 0.110 28.824 28.738 -0.040 0.000 0.903 6 Q HN 0.295 nan 8.270 nan 0.000 0.433 7 K N -0.044 120.307 120.400 -0.083 0.000 2.097 7 K HA -0.094 4.226 4.320 0.000 0.000 0.205 7 K C 2.035 178.551 176.600 -0.141 0.000 1.050 7 K CA 1.161 57.397 56.287 -0.086 0.000 0.938 7 K CB -0.012 32.447 32.500 -0.069 0.000 0.718 7 K HN 0.009 nan 8.250 nan 0.000 0.442 8 V N 1.099 120.888 119.914 -0.209 0.000 2.427 8 V HA -0.209 3.911 4.120 0.000 0.000 0.248 8 V C 2.051 177.836 176.094 -0.516 0.000 1.051 8 V CA 1.724 63.782 62.300 -0.403 0.000 1.048 8 V CB -0.216 31.326 31.823 -0.469 0.000 0.666 8 V HN 0.252 nan 8.190 nan 0.000 0.456 9 S N -0.597 114.924 115.700 -0.299 0.000 2.382 9 S HA -0.241 4.229 4.470 0.000 0.000 0.228 9 S C 1.976 176.539 174.600 -0.062 0.000 1.027 9 S CA 1.672 59.773 58.200 -0.165 0.000 0.991 9 S CB -0.232 62.924 63.200 -0.074 0.000 0.823 9 S HN 0.737 nan 8.310 nan 0.000 0.469 10 E N 0.921 121.081 120.200 -0.066 0.000 2.051 10 E HA -0.140 4.210 4.350 0.000 0.000 0.192 10 E C 1.909 178.515 176.600 0.010 0.000 0.991 10 E CA 1.102 57.491 56.400 -0.019 0.000 0.799 10 E CB -0.179 29.504 29.700 -0.028 0.000 0.748 10 E HN 0.477 nan 8.360 nan 0.000 0.449 11 I N 0.220 120.778 120.570 -0.019 0.000 2.226 11 I HA -0.268 3.902 4.170 0.000 0.000 0.245 11 I C 2.152 178.400 176.117 0.219 0.000 1.100 11 I CA 1.130 62.464 61.300 0.056 0.000 1.374 11 I CB -0.306 37.702 38.000 0.013 0.000 1.057 11 I HN 0.197 nan 8.210 nan 0.000 0.413 12 F N 0.284 120.233 119.950 -0.002 0.000 2.171 12 F HA -0.245 4.282 4.527 0.000 0.000 0.300 12 F C 2.785 178.583 175.800 -0.003 0.000 1.090 12 F CA 0.334 58.332 58.000 -0.002 0.000 1.293 12 F CB -0.207 38.792 39.000 -0.002 0.000 1.013 12 F HN 0.152 nan 8.300 nan 0.000 0.486 13 Q N 0.139 120.054 119.800 0.191 0.000 2.079 13 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 13 Q C 2.267 178.309 176.000 0.070 0.000 0.974 13 Q CA 1.349 57.212 55.803 0.101 0.000 0.840 13 Q CB -0.715 28.063 28.738 0.067 0.000 0.898 13 Q HN 0.257 nan 8.270 nan 0.000 0.430 14 S N 0.732 116.473 115.700 0.070 0.000 2.402 14 S HA -0.100 4.370 4.470 0.000 0.000 0.229 14 S C 2.014 176.641 174.600 0.045 0.000 1.021 14 S CA 1.067 59.295 58.200 0.047 0.000 0.974 14 S CB -0.157 63.066 63.200 0.040 0.000 0.800 14 S HN 0.396 nan 8.310 nan 0.000 0.484 15 S N 1.412 117.153 115.700 0.068 0.000 2.368 15 S HA -0.116 4.354 4.470 0.000 0.000 0.225 15 S C 1.815 176.422 174.600 0.012 0.000 1.030 15 S CA 1.182 59.408 58.200 0.043 0.000 0.999 15 S CB -0.202 63.034 63.200 0.060 0.000 0.844 15 S HN 0.443 nan 8.310 nan 0.000 0.459 16 K N 0.698 121.105 120.400 0.011 0.000 2.032 16 K HA -0.168 4.152 4.320 0.000 0.000 0.209 16 K C 2.313 178.911 176.600 -0.003 0.000 1.048 16 K CA 1.675 57.958 56.287 -0.007 0.000 0.927 16 K CB -0.321 32.177 32.500 -0.002 0.000 0.712 16 K HN 0.567 nan 8.250 nan 0.000 0.441 17 E N 1.474 121.678 120.200 0.007 0.000 2.085 17 E HA -0.254 4.096 4.350 0.000 0.000 0.194 17 E C 2.107 178.705 176.600 -0.003 0.000 0.994 17 E CA 1.451 57.852 56.400 0.002 0.000 0.801 17 E CB 0.096 29.800 29.700 0.007 0.000 0.743 17 E HN 0.165 nan 8.360 nan 0.000 0.453 18 K N 0.345 120.745 120.400 -0.001 0.000 2.026 18 K HA -0.141 4.179 4.320 0.000 0.000 0.208 18 K C 2.320 178.912 176.600 -0.014 0.000 1.048 18 K CA 1.159 57.442 56.287 -0.006 0.000 0.929 18 K CB -0.124 32.375 32.500 -0.001 0.000 0.713 18 K HN 0.179 nan 8.250 nan 0.000 0.439 19 L N 0.818 122.031 121.223 -0.017 0.000 2.042 19 L HA -0.264 4.076 4.340 0.000 0.000 0.210 19 L C 2.649 179.503 176.870 -0.027 0.000 1.076 19 L CA 1.566 56.391 54.840 -0.025 0.000 0.749 19 L CB -0.426 41.614 42.059 -0.030 0.000 0.893 19 L HN 0.352 nan 8.230 nan 0.000 0.432 20 Q N -0.453 119.334 119.800 -0.022 0.000 2.016 20 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 20 Q C 2.341 178.326 176.000 -0.025 0.000 0.978 20 Q CA 1.543 57.333 55.803 -0.021 0.000 0.833 20 Q CB -0.524 28.205 28.738 -0.015 0.000 0.895 20 Q HN 0.571 nan 8.270 nan 0.000 0.427 21 G N 1.194 109.982 108.800 -0.021 0.000 2.469 21 G HA2 -0.311 3.649 3.960 0.000 0.000 0.219 21 G HA3 -0.311 3.649 3.960 0.000 0.000 0.219 21 G C 0.850 175.729 174.900 -0.034 0.000 1.150 21 G CA 1.364 46.450 45.100 -0.023 0.000 0.763 21 G HN 0.253 nan 8.290 nan 0.000 0.561 22 D N 0.874 121.252 120.400 -0.036 0.000 2.144 22 D HA -0.014 4.626 4.640 0.000 0.000 0.199 22 D C 2.758 179.016 176.300 -0.070 0.000 0.984 22 D CA 1.146 55.116 54.000 -0.049 0.000 0.834 22 D CB -0.426 40.348 40.800 -0.043 0.000 0.955 22 D HN 0.337 nan 8.370 nan 0.000 0.465 23 A N 0.632 123.414 122.820 -0.064 0.000 2.015 23 A HA -0.147 4.173 4.320 0.000 0.000 0.219 23 A C 2.065 179.594 177.584 -0.091 0.000 1.163 23 A CA 1.042 53.031 52.037 -0.082 0.000 0.646 23 A CB -0.259 18.708 19.000 -0.054 0.000 0.806 23 A HN -0.035 nan 8.150 nan 0.000 0.448 24 K N 0.199 120.559 120.400 -0.065 0.000 2.155 24 K HA -0.033 4.287 4.320 0.000 0.000 0.203 24 K C 1.847 178.402 176.600 -0.075 0.000 1.052 24 K CA 1.350 57.603 56.287 -0.057 0.000 0.948 24 K CB -0.444 32.034 32.500 -0.036 0.000 0.728 24 K HN 0.289 nan 8.250 nan 0.000 0.448 25 V N 0.928 120.793 119.914 -0.082 0.000 2.343 25 V HA -0.226 3.894 4.120 0.000 0.000 0.247 25 V C 2.538 178.544 176.094 -0.147 0.000 1.051 25 V CA 1.442 63.688 62.300 -0.089 0.000 1.036 25 V CB -0.311 31.467 31.823 -0.076 0.000 0.654 25 V HN 0.021 nan 8.190 nan 0.000 0.451 26 V N -0.454 119.330 119.914 -0.217 0.000 2.261 26 V HA -0.281 3.839 4.120 0.000 0.000 0.246 26 V C 2.668 178.472 176.094 -0.482 0.000 1.047 26 V CA 2.442 64.485 62.300 -0.428 0.000 1.015 26 V CB -0.820 30.710 31.823 -0.488 0.000 0.642 26 V HN 0.618 nan 8.190 nan 0.000 0.446 27 S N -0.100 115.435 115.700 -0.275 0.000 2.359 27 S HA -0.277 4.193 4.470 0.000 0.000 0.223 27 S C 1.765 176.340 174.600 -0.042 0.000 1.039 27 S CA 2.090 60.225 58.200 -0.107 0.000 1.042 27 S CB -0.581 62.596 63.200 -0.038 0.000 0.915 27 S HN 0.660 nan 8.310 nan 0.000 0.439 28 D N 1.018 121.386 120.400 -0.053 0.000 2.221 28 D HA -0.007 4.633 4.640 0.000 0.000 0.204 28 D C 1.986 178.283 176.300 -0.005 0.000 0.982 28 D CA 1.161 55.149 54.000 -0.019 0.000 0.857 28 D CB -0.452 40.333 40.800 -0.025 0.000 0.934 28 D HN 0.508 nan 8.370 nan 0.000 0.475 29 A N 0.008 122.803 122.820 -0.041 0.000 1.861 29 A HA -0.009 4.311 4.320 0.000 0.000 0.212 29 A C 2.094 179.761 177.584 0.138 0.000 1.199 29 A CA 0.361 52.400 52.037 0.004 0.000 0.613 29 A CB -1.006 17.956 19.000 -0.064 0.000 0.846 29 A HN 0.215 nan 8.150 nan 0.000 0.446 30 F N 0.889 120.838 119.950 -0.002 0.000 2.373 30 F HA -0.111 4.416 4.527 0.000 0.000 0.300 30 F C 2.033 177.832 175.800 -0.002 0.000 1.080 30 F CA 0.521 58.520 58.000 -0.002 0.000 1.417 30 F CB -0.187 38.811 39.000 -0.002 0.000 1.070 30 F HN 0.343 nan 8.300 nan 0.000 0.546 31 K N 0.000 120.508 120.400 0.181 0.000 0.000 31 K HA 0.000 4.320 4.320 0.000 0.000 0.000 31 K CA 0.000 56.347 56.287 0.100 0.000 0.000 31 K CB 0.000 32.541 32.500 0.068 0.000 0.000 31 K HN 0.000 nan 8.250 nan 0.000 0.000