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 3mjh_1_D DATA FIRST_RESID 37 DATA SEQUENCE SSEGFICPQC MKSLGSADEL FKHYEAVHDA GND 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.586 174.600 -0.023 0.000 1.055 37 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 37 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 38 S N 0.783 116.465 115.700 -0.029 0.000 2.603 38 S HA 0.382 4.865 4.470 0.022 0.000 0.232 38 S C 0.010 174.583 174.600 -0.045 0.000 1.016 38 S CA -0.327 57.856 58.200 -0.029 0.000 0.976 38 S CB 0.628 63.815 63.200 -0.022 0.000 0.921 38 S HN 0.422 nan 8.310 nan 0.000 0.516 39 E N -0.053 120.108 120.200 -0.065 0.000 2.277 39 E HA 0.616 4.979 4.350 0.022 0.000 0.266 39 E C 0.083 176.587 176.600 -0.159 0.000 0.901 39 E CA -0.199 56.139 56.400 -0.103 0.000 0.782 39 E CB 1.744 31.383 29.700 -0.102 0.000 1.228 39 E HN 0.425 nan 8.360 nan 0.000 0.424 40 G N 1.576 110.217 108.800 -0.266 0.000 2.265 40 G HA2 -0.140 3.833 3.960 0.022 0.000 0.246 40 G HA3 -0.140 3.833 3.960 0.022 0.000 0.246 40 G C -1.076 173.541 174.900 -0.471 0.000 1.299 40 G CA -0.606 44.192 45.100 -0.503 0.000 1.117 40 G HN 0.409 nan 8.290 nan 0.000 0.485 41 F N 1.349 121.308 119.950 0.015 0.000 2.606 41 F HA 0.557 5.099 4.527 0.024 0.000 0.347 41 F C 0.808 176.624 175.800 0.027 0.000 1.207 41 F CA -0.307 57.709 58.000 0.026 0.000 1.306 41 F CB 0.112 39.133 39.000 0.034 0.000 1.657 41 F HN 0.170 nan 8.300 nan 0.000 0.606 42 I N 0.835 121.473 120.570 0.113 0.000 2.353 42 I HA 0.152 4.335 4.170 0.022 0.000 0.293 42 I C 0.184 176.364 176.117 0.107 0.000 0.992 42 I CA -0.728 60.620 61.300 0.080 0.000 1.268 42 I CB 1.178 39.195 38.000 0.029 0.000 1.387 42 I HN 0.364 nan 8.210 nan 0.000 0.478 43 C N 9.460 128.834 119.300 0.124 0.000 2.627 43 C HA 0.238 4.711 4.460 0.022 0.000 0.404 43 C C -0.576 174.488 174.990 0.125 0.000 1.340 43 C CA -1.259 57.879 59.018 0.199 0.000 1.758 43 C CB -0.084 27.866 27.740 0.350 0.000 2.501 43 C HN 0.662 nan 8.230 nan 0.000 0.588 44 P HA -0.103 nan 4.420 nan 0.000 0.230 44 P C 1.006 178.315 177.300 0.015 0.000 1.158 44 P CA 1.218 64.345 63.100 0.045 0.000 0.769 44 P CB 0.262 31.979 31.700 0.028 0.000 0.807 45 Q N 0.312 120.090 119.800 -0.036 0.000 2.226 45 Q HA -0.030 4.323 4.340 0.022 0.000 0.199 45 Q C 1.964 177.899 176.000 -0.109 0.000 0.945 45 Q CA 1.534 57.215 55.803 -0.203 0.000 0.861 45 Q CB -0.663 27.648 28.738 -0.711 0.000 0.953 45 Q HN 0.347 nan 8.270 nan 0.000 0.490 46 C N -2.163 117.140 119.300 0.006 0.000 3.336 46 C HA 0.494 4.967 4.460 0.022 0.000 0.291 46 C C 0.588 175.630 174.990 0.087 0.000 1.363 46 C CA -0.119 58.966 59.018 0.111 0.000 1.737 46 C CB 0.533 28.433 27.740 0.267 0.000 2.274 46 C HN 0.497 nan 8.230 nan 0.000 0.663 47 M N -0.440 119.204 119.600 0.072 0.000 2.970 47 M HA -0.142 4.351 4.480 0.022 0.000 0.202 47 M C -0.091 176.228 176.300 0.032 0.000 0.601 47 M CA 1.187 56.515 55.300 0.046 0.000 0.767 47 M CB -2.677 29.941 32.600 0.030 0.000 2.747 47 M HN 0.673 nan 8.290 nan 0.000 0.312 48 K N 1.189 121.604 120.400 0.025 0.000 2.401 48 K HA 0.350 4.683 4.320 0.022 0.000 0.278 48 K C 0.779 177.357 176.600 -0.037 0.000 1.018 48 K CA 0.184 56.445 56.287 -0.042 0.000 0.981 48 K CB 0.883 33.281 32.500 -0.171 0.000 0.933 48 K HN 0.239 nan 8.250 nan 0.000 0.477 49 S N 3.181 118.867 115.700 -0.023 0.000 2.472 49 S HA 0.585 5.068 4.470 0.022 0.000 0.303 49 S C -0.957 173.654 174.600 0.017 0.000 1.099 49 S CA -0.870 57.338 58.200 0.013 0.000 1.077 49 S CB 0.399 63.609 63.200 0.018 0.000 1.031 49 S HN 0.390 nan 8.310 nan 0.000 0.487 50 L N 3.352 124.619 121.223 0.073 0.000 2.354 50 L HA 0.589 4.942 4.340 0.022 0.000 0.264 50 L C 1.469 178.433 176.870 0.157 0.000 1.008 50 L CA -0.686 54.202 54.840 0.080 0.000 0.819 50 L CB 1.495 43.589 42.059 0.058 0.000 1.339 50 L HN 0.805 nan 8.230 nan 0.000 0.420 51 G N -0.012 108.853 108.800 0.108 0.000 2.559 51 G HA2 0.114 4.087 3.960 0.022 0.000 0.216 51 G HA3 0.114 4.087 3.960 0.022 0.000 0.216 51 G C 0.328 175.320 174.900 0.154 0.000 1.126 51 G CA 0.899 46.078 45.100 0.132 0.000 0.778 51 G HN 0.625 nan 8.290 nan 0.000 0.543 52 S N -2.962 112.746 115.700 0.012 0.000 2.588 52 S HA 0.659 5.141 4.470 0.022 0.000 0.269 52 S C 0.714 174.821 174.600 -0.822 0.000 1.157 52 S CA 0.110 58.076 58.200 -0.390 0.000 0.824 52 S CB 1.335 64.407 63.200 -0.214 0.000 1.126 52 S HN 0.481 nan 8.310 nan 0.000 0.464 53 A N 0.755 122.756 122.820 -1.365 0.000 1.898 53 A HA -0.014 4.318 4.320 0.022 0.000 0.216 53 A C 1.714 179.127 177.584 -0.285 0.000 1.181 53 A CA 1.664 53.163 52.037 -0.897 0.000 0.620 53 A CB -1.098 17.473 19.000 -0.715 0.000 0.819 53 A HN 0.910 nan 8.150 nan 0.000 0.442 54 D N -0.381 119.882 120.400 -0.229 0.000 2.092 54 D HA -0.178 4.475 4.640 0.022 0.000 0.193 54 D C 1.879 178.198 176.300 0.033 0.000 0.994 54 D CA 1.681 55.648 54.000 -0.056 0.000 0.828 54 D CB -0.145 40.617 40.800 -0.063 0.000 0.963 54 D HN 0.608 nan 8.370 nan 0.000 0.450 55 E N 0.176 120.367 120.200 -0.016 0.000 2.086 55 E HA -0.226 4.137 4.350 0.022 0.000 0.200 55 E C 2.143 178.809 176.600 0.110 0.000 1.012 55 E CA 0.682 57.106 56.400 0.040 0.000 0.812 55 E CB -0.133 29.575 29.700 0.014 0.000 0.743 55 E HN 0.145 nan 8.360 nan 0.000 0.453 56 L N 0.332 121.617 121.223 0.103 0.000 2.017 56 L HA -0.155 4.198 4.340 0.022 0.000 0.208 56 L C 2.098 179.135 176.870 0.278 0.000 1.073 56 L CA 1.649 56.611 54.840 0.205 0.000 0.745 56 L CB -0.632 41.545 42.059 0.196 0.000 0.894 56 L HN 0.086 nan 8.230 nan 0.000 0.432 57 F N 0.405 120.407 119.950 0.085 0.000 2.134 57 F HA -0.201 4.327 4.527 0.002 0.000 0.299 57 F C 2.345 178.219 175.800 0.123 0.000 1.097 57 F CA 1.887 59.943 58.000 0.093 0.000 1.264 57 F CB -0.203 38.812 39.000 0.024 0.000 1.001 57 F HN 0.056 nan 8.300 nan 0.000 0.479 58 K N -1.039 119.452 120.400 0.152 0.000 2.057 58 K HA -0.251 4.082 4.320 0.022 0.000 0.207 58 K C 2.059 178.667 176.600 0.013 0.000 1.049 58 K CA 1.686 57.999 56.287 0.043 0.000 0.931 58 K CB -0.494 32.063 32.500 0.096 0.000 0.714 58 K HN 0.458 nan 8.250 nan 0.000 0.440 59 H N -0.517 118.564 119.070 0.018 0.000 2.321 59 H HA -0.195 4.375 4.556 0.024 0.000 0.300 59 H C 1.975 177.304 175.328 0.002 0.000 1.087 59 H CA 1.898 57.954 56.048 0.014 0.000 1.319 59 H CB -0.378 29.426 29.762 0.071 0.000 1.379 59 H HN 0.258 nan 8.280 nan 0.000 0.501 60 Y N 1.162 121.337 120.300 -0.208 0.000 2.224 60 Y HA -0.162 4.397 4.550 0.015 0.000 0.289 60 Y C 2.252 177.972 175.900 -0.300 0.000 1.146 60 Y CA 1.813 59.788 58.100 -0.209 0.000 1.182 60 Y CB 0.081 38.521 38.460 -0.032 0.000 0.983 60 Y HN 0.298 nan 8.280 nan 0.000 0.524 61 E N -0.017 120.026 120.200 -0.261 0.000 2.072 61 E HA -0.170 4.193 4.350 0.022 0.000 0.191 61 E C 2.369 178.801 176.600 -0.279 0.000 0.985 61 E CA 1.078 57.288 56.400 -0.316 0.000 0.801 61 E CB -0.609 28.829 29.700 -0.436 0.000 0.750 61 E HN 0.559 nan 8.360 nan 0.000 0.452 62 A N 0.617 123.273 122.820 -0.274 0.000 1.930 62 A HA -0.073 4.260 4.320 0.022 0.000 0.217 62 A C 2.424 179.813 177.584 -0.326 0.000 1.175 62 A CA 1.406 53.299 52.037 -0.239 0.000 0.627 62 A CB -0.089 18.809 19.000 -0.170 0.000 0.815 62 A HN 0.144 nan 8.150 nan 0.000 0.443 63 V N -1.992 117.599 119.914 -0.538 0.000 3.048 63 V HA 0.060 4.193 4.120 0.022 0.000 0.241 63 V C 1.776 177.413 176.094 -0.762 0.000 1.129 63 V CA 1.001 62.880 62.300 -0.700 0.000 1.128 63 V CB -0.579 30.656 31.823 -0.980 0.000 0.849 63 V HN 0.640 nan 8.190 nan 0.000 0.475 64 H N -1.072 117.651 119.070 -0.578 0.000 2.874 64 H HA 0.278 4.846 4.556 0.020 0.000 0.264 64 H C 0.109 175.098 175.328 -0.566 0.000 1.007 64 H CA 0.553 56.210 56.048 -0.652 0.000 1.207 64 H CB 1.103 30.212 29.762 -1.088 0.000 1.487 64 H HN 0.398 nan 8.280 nan 0.000 0.505 65 D N 0.273 120.437 120.400 -0.393 0.000 2.945 65 D HA 0.325 4.977 4.640 0.022 0.000 0.369 65 D C 0.637 176.846 176.300 -0.151 0.000 1.294 65 D CA -0.117 53.765 54.000 -0.198 0.000 0.778 65 D CB 0.122 40.873 40.800 -0.081 0.000 1.188 65 D HN 0.148 nan 8.370 nan 0.000 0.479 66 A N -0.159 122.568 122.820 -0.155 0.000 2.390 66 A HA 0.566 4.899 4.320 0.022 0.000 0.232 66 A C 1.592 179.129 177.584 -0.078 0.000 1.233 66 A CA 0.315 52.281 52.037 -0.120 0.000 0.907 66 A CB -0.033 18.884 19.000 -0.139 0.000 0.967 66 A HN 0.671 nan 8.150 nan 0.000 0.512 67 G N 0.081 108.840 108.800 -0.068 0.000 2.272 67 G HA2 -0.270 3.703 3.960 0.022 0.000 0.280 67 G HA3 -0.270 3.703 3.960 0.022 0.000 0.280 67 G C 0.059 174.935 174.900 -0.039 0.000 1.067 67 G CA 0.557 45.631 45.100 -0.043 0.000 0.902 67 G HN 0.618 nan 8.290 nan 0.000 0.500 68 N N -0.472 118.200 118.700 -0.047 0.000 2.082 68 N HA 0.217 4.970 4.740 0.022 0.000 0.228 68 N C 0.219 175.707 175.510 -0.036 0.000 1.341 68 N CA 0.144 53.170 53.050 -0.039 0.000 0.873 68 N CB 0.742 39.202 38.487 -0.044 0.000 1.137 68 N HN 0.605 nan 8.380 nan 0.000 0.505 69 D N 0.000 120.377 120.400 -0.038 0.000 6.856 69 D HA 0.000 4.653 4.640 0.022 0.000 0.175 69 D CA 0.000 53.982 54.000 -0.031 0.000 0.868 69 D CB 0.000 40.778 40.800 -0.036 0.000 0.688 69 D HN 0.000 nan 8.370 nan 0.000 0.683