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 2j95_1_B DATA FIRST_RESID -1 DATA SEQUENCE KLcSLDNGDc DQFcHEEQNS VVcScARGYT LADNGKAcIP TGPYPCGKQT DATA SEQUENCE LE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 -1 K C 0.000 176.595 176.600 -0.008 0.000 0.988 -1 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 -1 K CB 0.000 32.495 32.500 -0.007 0.000 1.064 0 L N -0.798 120.422 121.223 -0.005 0.000 6.032 0 L HA -0.435 3.905 4.340 0.000 0.000 0.053 0 L C 2.066 178.934 176.870 -0.003 0.000 2.286 0 L CA 1.631 56.468 54.840 -0.004 0.000 1.682 0 L CB -1.830 40.224 42.059 -0.009 0.000 2.737 0 L HN 0.978 nan 8.230 nan 0.000 0.986 1 c N -0.191 118.405 118.600 -0.008 0.000 2.422 1 c HA -0.068 4.502 4.570 0.000 0.000 0.286 1 c C 2.604 176.692 174.090 -0.004 0.000 1.412 1 c CA 1.129 57.456 56.329 -0.003 0.000 1.786 1 c CB -1.123 41.382 42.510 -0.009 0.000 1.835 1 c HN 0.615 nan 8.230 nan 0.000 0.533 2 S N -0.110 115.584 115.700 -0.009 0.000 2.528 2 S HA 0.102 4.572 4.470 0.000 0.000 0.219 2 S C 0.385 174.982 174.600 -0.004 0.000 0.985 2 S CA 0.132 58.328 58.200 -0.008 0.000 0.914 2 S CB -0.094 63.099 63.200 -0.011 0.000 0.776 2 S HN 0.483 nan 8.310 nan 0.000 0.526 3 L N 3.021 124.242 121.223 -0.003 0.000 2.288 3 L HA 0.390 4.730 4.340 0.000 0.000 0.283 3 L C -0.372 176.498 176.870 -0.001 0.000 1.072 3 L CA 0.072 54.910 54.840 -0.002 0.000 0.862 3 L CB -0.333 41.724 42.059 -0.002 0.000 1.245 3 L HN -0.025 nan 8.230 nan 0.000 0.432 4 D N 3.373 123.773 120.400 -0.001 0.000 2.689 4 D HA -0.296 4.345 4.640 0.000 0.000 0.237 4 D C 0.739 177.039 176.300 0.001 0.000 1.148 4 D CA 1.346 55.345 54.000 -0.001 0.000 0.656 4 D CB -0.977 39.822 40.800 -0.002 0.000 1.050 4 D HN 0.902 nan 8.370 nan 0.000 0.426 5 N N -0.894 117.809 118.700 0.004 0.000 2.693 5 N HA -0.232 4.508 4.740 0.000 0.000 0.249 5 N C 0.958 176.474 175.510 0.010 0.000 1.119 5 N CA 2.393 55.449 53.050 0.009 0.000 0.717 5 N CB -1.216 37.276 38.487 0.008 0.000 1.071 5 N HN 1.137 nan 8.380 nan 0.000 0.555 6 G N -0.363 108.441 108.800 0.007 0.000 2.187 6 G HA2 -0.336 3.624 3.960 0.000 0.000 0.261 6 G HA3 -0.336 3.624 3.960 0.000 0.000 0.261 6 G C 0.473 175.377 174.900 0.006 0.000 1.000 6 G CA 0.993 46.099 45.100 0.009 0.000 0.718 6 G HN 0.952 nan 8.290 nan 0.000 0.519 7 D N -2.882 117.519 120.400 0.001 0.000 3.028 7 D HA -0.201 4.439 4.640 0.000 0.000 0.207 7 D C 0.878 177.173 176.300 -0.009 0.000 1.100 7 D CA 1.309 55.307 54.000 -0.004 0.000 0.995 7 D CB -1.744 39.055 40.800 -0.002 0.000 1.108 7 D HN 0.894 nan 8.370 nan 0.000 0.421 8 c N 0.397 118.993 118.600 -0.007 0.000 2.605 8 c HA 0.245 4.815 4.570 0.000 0.000 0.404 8 c C 1.927 175.989 174.090 -0.046 0.000 1.284 8 c CA -0.735 55.582 56.329 -0.020 0.000 2.199 8 c CB 0.907 43.416 42.510 -0.003 0.000 2.647 8 c HN 0.209 nan 8.230 nan 0.000 0.604 9 D N -0.172 120.181 120.400 -0.077 0.000 2.144 9 D HA -0.038 4.602 4.640 0.000 0.000 0.200 9 D C 1.557 177.760 176.300 -0.161 0.000 0.978 9 D CA 1.512 55.445 54.000 -0.111 0.000 0.833 9 D CB 0.309 41.026 40.800 -0.140 0.000 0.961 9 D HN 0.721 nan 8.370 nan 0.000 0.470 10 Q N -1.427 118.246 119.800 -0.212 0.000 3.065 10 Q HA 0.249 4.589 4.340 0.000 0.000 0.208 10 Q C -0.452 175.469 176.000 -0.132 0.000 1.163 10 Q CA -0.724 54.887 55.803 -0.319 0.000 0.338 10 Q CB 0.229 28.535 28.738 -0.719 0.000 5.725 10 Q HN -0.042 nan 8.270 nan 0.000 0.301 11 F N 1.198 121.125 119.950 -0.039 0.000 2.538 11 F HA 0.221 4.748 4.527 0.000 0.000 0.371 11 F C 0.218 176.025 175.800 0.012 0.000 1.087 11 F CA -1.131 56.865 58.000 -0.007 0.000 1.250 11 F CB 0.291 39.294 39.000 0.004 0.000 1.110 11 F HN 0.220 nan 8.300 nan 0.000 0.570 12 c N 5.482 124.215 118.600 0.223 0.000 2.408 12 c HA 0.555 5.125 4.570 0.000 0.000 0.321 12 c C -0.803 173.380 174.090 0.156 0.000 1.245 12 c CA -0.320 56.095 56.329 0.144 0.000 1.523 12 c CB 0.300 42.857 42.510 0.079 0.000 2.178 12 c HN 0.889 nan 8.230 nan 0.000 0.488 13 H N 3.240 122.339 119.070 0.049 0.000 2.717 13 H HA 0.454 5.010 4.556 -0.000 0.000 0.366 13 H C -1.023 174.317 175.328 0.020 0.000 1.132 13 H CA -0.199 55.865 56.048 0.028 0.000 1.180 13 H CB 1.920 31.698 29.762 0.026 0.000 1.678 13 H HN 0.767 nan 8.280 nan 0.000 0.537 14 E N 3.103 123.159 120.200 -0.241 0.000 2.156 14 E HA 0.276 4.626 4.350 0.000 0.000 0.279 14 E C -0.723 175.902 176.600 0.042 0.000 0.965 14 E CA -0.535 55.825 56.400 -0.067 0.000 0.789 14 E CB 1.854 31.489 29.700 -0.109 0.000 1.098 14 E HN 0.466 nan 8.360 nan 0.000 0.397 15 E N 2.487 122.761 120.200 0.122 0.000 2.256 15 E HA 0.133 4.483 4.350 0.000 0.000 0.268 15 E C -0.940 175.697 176.600 0.062 0.000 0.877 15 E CA -0.677 55.798 56.400 0.126 0.000 0.757 15 E CB 1.708 31.491 29.700 0.139 0.000 1.183 15 E HN 0.390 nan 8.360 nan 0.000 0.418 16 Q N 2.265 122.092 119.800 0.045 0.000 2.439 16 Q HA -0.281 4.059 4.340 0.000 0.000 0.325 16 Q C -0.521 175.491 176.000 0.021 0.000 1.372 16 Q CA 0.174 55.994 55.803 0.028 0.000 0.909 16 Q CB -1.243 27.511 28.738 0.027 0.000 1.167 16 Q HN 0.606 nan 8.270 nan 0.000 0.418 17 N N -0.814 117.894 118.700 0.015 0.000 2.721 17 N HA -0.173 4.567 4.740 0.000 0.000 0.249 17 N C -1.124 174.394 175.510 0.012 0.000 1.072 17 N CA 1.619 54.674 53.050 0.008 0.000 0.710 17 N CB -0.643 37.847 38.487 0.005 0.000 0.993 17 N HN 0.507 nan 8.380 nan 0.000 0.547 18 S N -1.070 114.643 115.700 0.022 0.000 2.548 18 S HA 0.519 4.989 4.470 0.000 0.000 0.276 18 S C -0.206 174.417 174.600 0.038 0.000 1.129 18 S CA -0.615 57.601 58.200 0.026 0.000 0.931 18 S CB 1.705 64.921 63.200 0.027 0.000 1.068 18 S HN 0.009 nan 8.310 nan 0.000 0.480 19 V N 4.356 124.289 119.914 0.033 0.000 2.585 19 V HA 0.308 4.428 4.120 0.000 0.000 0.296 19 V C -0.192 175.937 176.094 0.059 0.000 1.035 19 V CA 0.080 62.406 62.300 0.044 0.000 1.084 19 V CB 1.129 32.970 31.823 0.030 0.000 0.953 19 V HN 0.664 nan 8.190 nan 0.000 0.483 20 V N 4.843 124.812 119.914 0.091 0.000 2.483 20 V HA 0.363 4.483 4.120 0.000 0.000 0.297 20 V C -0.113 176.038 176.094 0.095 0.000 1.027 20 V CA -0.569 61.782 62.300 0.085 0.000 0.855 20 V CB 1.656 33.531 31.823 0.087 0.000 0.995 20 V HN 1.003 nan 8.190 nan 0.000 0.424 21 c N 3.733 122.372 118.600 0.064 0.000 2.364 21 c HA 0.934 5.504 4.570 0.000 0.000 0.356 21 c C 0.711 174.838 174.090 0.062 0.000 1.201 21 c CA -0.357 56.008 56.329 0.061 0.000 2.227 21 c CB 1.053 43.575 42.510 0.021 0.000 2.387 21 c HN 1.041 nan 8.230 nan 0.000 0.546 22 S N 0.049 115.793 115.700 0.075 0.000 2.688 22 S HA 0.825 5.295 4.470 0.000 0.000 0.275 22 S C -1.220 173.322 174.600 -0.096 0.000 1.175 22 S CA -0.645 57.600 58.200 0.074 0.000 0.818 22 S CB 0.781 64.090 63.200 0.183 0.000 1.157 22 S HN 0.832 nan 8.310 nan 0.000 0.482 23 c N 0.817 119.346 118.600 -0.119 0.000 2.994 23 c HA 0.955 5.525 4.570 0.000 0.000 0.304 23 c C 0.973 174.931 174.090 -0.220 0.000 1.273 23 c CA -0.451 55.644 56.329 -0.390 0.000 1.537 23 c CB 1.059 43.468 42.510 -0.169 0.000 2.001 23 c HN 1.258 nan 8.230 nan 0.000 0.471 24 A N 1.154 123.759 122.820 -0.359 0.000 2.429 24 A HA 0.476 4.796 4.320 0.000 0.000 0.242 24 A C 0.401 178.119 177.584 0.224 0.000 1.088 24 A CA 0.018 52.109 52.037 0.090 0.000 0.784 24 A CB 0.113 19.149 19.000 0.061 0.000 1.038 24 A HN 0.943 nan 8.150 nan 0.000 0.501 25 R N -0.069 120.562 120.500 0.219 0.000 2.522 25 R HA 0.368 4.708 4.340 0.000 0.000 0.284 25 R C 1.094 177.488 176.300 0.158 0.000 1.032 25 R CA 1.419 57.617 56.100 0.163 0.000 1.049 25 R CB -0.185 30.187 30.300 0.119 0.000 0.956 25 R HN 1.849 nan 8.270 nan 0.000 0.422 26 G N 2.080 110.931 108.800 0.085 0.000 2.159 26 G HA2 -0.259 3.701 3.960 0.000 0.000 0.227 26 G HA3 -0.259 3.701 3.960 0.000 0.000 0.227 26 G C -0.854 173.933 174.900 -0.189 0.000 0.986 26 G CA 0.065 45.140 45.100 -0.042 0.000 0.651 26 G HN 0.551 nan 8.290 nan 0.000 0.523 27 Y N 0.581 120.872 120.300 -0.015 0.000 2.524 27 Y HA 0.686 5.236 4.550 -0.000 0.000 0.344 27 Y C 0.689 176.574 175.900 -0.026 0.000 1.012 27 Y CA -0.105 57.975 58.100 -0.033 0.000 1.068 27 Y CB 2.242 40.663 38.460 -0.065 0.000 1.249 27 Y HN 0.305 nan 8.280 nan 0.000 0.468 28 T N -0.058 114.573 114.554 0.129 0.000 2.863 28 T HA 0.527 4.877 4.350 0.000 0.000 0.285 28 T C -1.045 173.692 174.700 0.061 0.000 1.009 28 T CA -0.873 61.270 62.100 0.072 0.000 0.989 28 T CB 1.569 70.458 68.868 0.035 0.000 1.004 28 T HN 0.452 nan 8.240 nan 0.000 0.455 29 L N 2.894 124.139 121.223 0.037 0.000 2.455 29 L HA 0.576 4.916 4.340 0.000 0.000 0.272 29 L C 0.724 177.604 176.870 0.016 0.000 1.174 29 L CA 0.218 55.069 54.840 0.018 0.000 0.869 29 L CB -0.245 41.822 42.059 0.013 0.000 1.130 29 L HN 1.039 nan 8.230 nan 0.000 0.474 30 A N 3.533 126.359 122.820 0.011 0.000 2.327 30 A HA 0.184 4.504 4.320 0.000 0.000 0.255 30 A C 0.998 178.586 177.584 0.006 0.000 1.099 30 A CA -0.105 51.937 52.037 0.009 0.000 0.801 30 A CB 0.033 19.036 19.000 0.006 0.000 1.062 30 A HN 0.854 nan 8.150 nan 0.000 0.496 31 D N 0.474 120.877 120.400 0.005 0.000 2.228 31 D HA -0.178 4.462 4.640 0.000 0.000 0.203 31 D C 1.318 177.620 176.300 0.003 0.000 0.988 31 D CA 1.880 55.882 54.000 0.004 0.000 0.864 31 D CB -0.212 40.589 40.800 0.003 0.000 0.928 31 D HN 0.726 nan 8.370 nan 0.000 0.469 32 N N -0.013 118.688 118.700 0.002 0.000 2.521 32 N HA -0.010 4.730 4.740 0.000 0.000 0.188 32 N C 1.411 176.922 175.510 0.002 0.000 1.146 32 N CA 1.064 54.115 53.050 0.002 0.000 0.893 32 N CB -0.310 38.176 38.487 -0.000 0.000 0.975 32 N HN 0.150 nan 8.380 nan 0.000 0.451 33 G N -0.139 108.663 108.800 0.003 0.000 2.166 33 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 33 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 33 G C 0.756 175.657 174.900 0.002 0.000 0.986 33 G CA 0.974 46.077 45.100 0.005 0.000 0.683 33 G HN 0.548 nan 8.290 nan 0.000 0.527 34 K N -0.731 119.666 120.400 -0.005 0.000 2.485 34 K HA 0.552 4.872 4.320 0.000 0.000 0.200 34 K C 1.400 177.982 176.600 -0.030 0.000 1.344 34 K CA 0.434 56.713 56.287 -0.013 0.000 0.948 34 K CB 0.542 33.035 32.500 -0.010 0.000 1.454 34 K HN 0.518 nan 8.250 nan 0.000 0.502 35 A N 1.171 123.976 122.820 -0.025 0.000 2.322 35 A HA 0.389 4.709 4.320 0.000 0.000 0.269 35 A C -0.328 177.237 177.584 -0.032 0.000 1.094 35 A CA -0.323 51.695 52.037 -0.032 0.000 0.807 35 A CB 0.359 19.350 19.000 -0.015 0.000 1.047 35 A HN 0.380 nan 8.150 nan 0.000 0.487 36 c N 1.760 120.331 118.600 -0.047 0.000 2.298 36 c HA 0.582 5.152 4.570 0.000 0.000 0.323 36 c C -0.010 174.166 174.090 0.143 0.000 1.284 36 c CA -0.324 55.998 56.329 -0.012 0.000 1.577 36 c CB -0.875 41.495 42.510 -0.232 0.000 2.249 36 c HN 0.627 nan 8.230 nan 0.000 0.497 37 I N 5.286 125.965 120.570 0.181 0.000 2.378 37 I HA 0.320 4.490 4.170 0.000 0.000 0.291 37 I C -2.280 173.891 176.117 0.089 0.000 0.992 37 I CA -1.950 59.433 61.300 0.138 0.000 1.154 37 I CB 1.536 39.565 38.000 0.048 0.000 1.315 37 I HN 0.306 nan 8.210 nan 0.000 0.448 38 P HA 0.027 nan 4.420 nan 0.000 0.268 38 P C 0.869 178.042 177.300 -0.212 0.000 1.204 38 P CA -0.097 62.773 63.100 -0.383 0.000 0.768 38 P CB 0.630 32.124 31.700 -0.343 0.000 0.842 39 T N 0.206 114.630 114.554 -0.218 0.000 2.985 39 T HA 0.212 4.562 4.350 0.000 0.000 0.266 39 T C 0.902 175.538 174.700 -0.106 0.000 1.076 39 T CA 0.899 62.928 62.100 -0.117 0.000 1.135 39 T CB -0.360 68.458 68.868 -0.083 0.000 0.890 39 T HN 0.485 nan 8.240 nan 0.000 0.480 40 G N 0.952 109.671 108.800 -0.135 0.000 2.782 40 G HA2 0.621 4.581 3.960 0.000 0.000 0.304 40 G HA3 0.621 4.581 3.960 0.000 0.000 0.304 40 G C -3.088 171.738 174.900 -0.124 0.000 1.315 40 G CA -1.339 43.701 45.100 -0.100 0.000 0.791 40 G HN 0.127 nan 8.290 nan 0.000 0.519 41 P HA 0.354 nan 4.420 nan 0.000 0.272 41 P C -1.106 176.146 177.300 -0.080 0.000 1.223 41 P CA 0.103 63.106 63.100 -0.160 0.000 0.784 41 P CB 0.012 31.678 31.700 -0.056 0.000 0.923 42 Y N -1.253 119.016 120.300 -0.051 0.000 3.027 42 Y HA -0.174 4.376 4.550 0.000 0.000 0.195 42 Y C -1.359 174.505 175.900 -0.061 0.000 1.381 42 Y CA -0.487 57.589 58.100 -0.041 0.000 1.015 42 Y CB -2.583 35.863 38.460 -0.024 0.000 1.329 42 Y HN 0.384 nan 8.280 nan 0.000 0.462 43 P HA 0.246 nan 4.420 nan 0.000 0.272 43 P C 0.441 177.758 177.300 0.028 0.000 1.230 43 P CA -0.207 62.813 63.100 -0.132 0.000 0.788 43 P CB 0.707 32.170 31.700 -0.394 0.000 0.949 44 C N -0.574 118.776 119.300 0.084 0.000 2.679 44 C HA 0.536 4.996 4.460 0.000 0.000 0.417 44 C C 1.611 176.723 174.990 0.202 0.000 1.302 44 C CA 0.544 59.654 59.018 0.154 0.000 1.973 44 C CB -1.037 26.802 27.740 0.165 0.000 2.715 44 C HN 1.021 nan 8.230 nan 0.000 0.628 45 G N 1.980 110.861 108.800 0.136 0.000 2.184 45 G HA2 -0.179 3.781 3.960 0.000 0.000 0.264 45 G HA3 -0.179 3.781 3.960 0.000 0.000 0.264 45 G C -0.139 174.820 174.900 0.098 0.000 0.975 45 G CA 0.473 45.638 45.100 0.107 0.000 0.642 45 G HN 0.863 nan 8.290 nan 0.000 0.536 46 K N 0.962 121.428 120.400 0.110 0.000 2.206 46 K HA 0.416 4.736 4.320 0.000 0.000 0.264 46 K C 0.670 177.317 176.600 0.078 0.000 0.967 46 K CA -0.528 55.811 56.287 0.086 0.000 0.844 46 K CB 1.340 33.889 32.500 0.081 0.000 1.099 46 K HN 0.515 nan 8.250 nan 0.000 0.441 47 Q N 0.989 120.825 119.800 0.060 0.000 2.395 47 Q HA 0.042 4.382 4.340 0.000 0.000 0.271 47 Q C 0.255 176.298 176.000 0.071 0.000 1.026 47 Q CA 0.409 56.247 55.803 0.059 0.000 0.900 47 Q CB 0.341 29.104 28.738 0.041 0.000 1.266 47 Q HN 0.589 nan 8.270 nan 0.000 0.430 48 T N -0.873 113.736 114.554 0.091 0.000 2.889 48 T HA 0.434 4.784 4.350 0.000 0.000 0.291 48 T C 0.606 175.357 174.700 0.085 0.000 0.995 48 T CA -0.686 61.491 62.100 0.128 0.000 1.092 48 T CB 0.571 69.566 68.868 0.211 0.000 0.954 48 T HN 0.556 nan 8.240 nan 0.000 0.506 49 L N 0.068 121.332 121.223 0.069 0.000 2.878 49 L HA 0.492 4.832 4.340 0.000 0.000 0.253 49 L C 0.884 177.782 176.870 0.046 0.000 1.135 49 L CA -0.144 54.720 54.840 0.040 0.000 0.943 49 L CB 0.195 42.261 42.059 0.012 0.000 1.307 49 L HN 0.721 nan 8.230 nan 0.000 0.545 50 E N 0.000 120.246 120.200 0.077 0.000 2.725 50 E HA 0.000 4.350 4.350 0.000 0.000 0.291 50 E CA 0.000 56.453 56.400 0.087 0.000 0.976 50 E CB 0.000 29.723 29.700 0.038 0.000 0.812 50 E HN 0.000 nan 8.360 nan 0.000 0.440