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 3dpr_1_E DATA FIRST_RESID 3 DATA SEQUENCE cRIHEIScGA HSTQcIPVSW RcDGENDcDS GEDEENcGN 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 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 174.107 174.090 0.028 0.000 1.270 3 c CA 0.000 56.344 56.329 0.026 0.000 1.963 3 c CB 0.000 42.523 42.510 0.022 0.000 2.134 4 R N 1.444 121.965 120.500 0.034 0.000 4.791 4 R HA 0.217 4.557 4.340 0.000 0.000 0.145 4 R C -0.613 175.723 176.300 0.060 0.000 0.846 4 R CA 0.089 56.214 56.100 0.042 0.000 0.520 4 R CB -0.593 29.734 30.300 0.046 0.000 1.968 4 R HN 0.528 nan 8.270 nan 0.000 0.343 5 I N 2.338 122.961 120.570 0.088 0.000 6.173 5 I HA -0.233 3.937 4.170 0.000 0.000 0.126 5 I C -0.154 176.058 176.117 0.158 0.000 1.821 5 I CA 1.473 62.835 61.300 0.104 0.000 2.040 5 I CB -1.644 36.389 38.000 0.055 0.000 3.448 5 I HN 0.820 nan 8.210 nan 0.000 0.170 6 H N -1.335 117.736 119.070 0.002 0.000 3.612 6 H HA -0.250 4.306 4.556 0.000 0.000 0.212 6 H C 1.381 176.706 175.328 -0.005 0.000 1.041 6 H CA 2.142 58.189 56.048 -0.002 0.000 1.205 6 H CB -0.839 28.920 29.762 -0.004 0.000 1.159 6 H HN 0.776 nan 8.280 nan 0.000 0.323 7 E N -0.769 119.469 120.200 0.065 0.000 2.629 7 E HA 0.332 4.682 4.350 0.000 0.000 0.197 7 E C 0.304 176.915 176.600 0.018 0.000 0.955 7 E CA 0.180 56.594 56.400 0.024 0.000 1.191 7 E CB 0.834 30.550 29.700 0.026 0.000 1.175 7 E HN 0.240 nan 8.360 nan 0.000 0.501 8 I N 2.094 122.685 120.570 0.035 0.000 2.588 8 I HA 0.097 4.267 4.170 0.000 0.000 0.283 8 I C -0.651 175.479 176.117 0.022 0.000 1.119 8 I CA 0.173 61.496 61.300 0.039 0.000 1.419 8 I CB 0.652 38.680 38.000 0.047 0.000 1.394 8 I HN 0.097 nan 8.210 nan 0.000 0.562 9 S N 4.108 119.821 115.700 0.021 0.000 2.240 9 S HA 0.076 4.546 4.470 0.000 0.000 0.281 9 S C -0.824 173.779 174.600 0.005 0.000 0.842 9 S CA -0.982 57.221 58.200 0.004 0.000 0.942 9 S CB -0.224 62.965 63.200 -0.018 0.000 1.241 9 S HN 0.653 nan 8.310 nan 0.000 0.407 10 c N 3.167 121.766 118.600 -0.002 0.000 2.637 10 c HA 0.613 5.183 4.570 0.000 0.000 0.418 10 c C 1.868 175.932 174.090 -0.044 0.000 1.319 10 c CA 0.820 57.140 56.329 -0.014 0.000 1.949 10 c CB -0.584 41.911 42.510 -0.024 0.000 2.639 10 c HN 1.202 nan 8.230 nan 0.000 0.594 11 G N 4.093 112.869 108.800 -0.040 0.000 3.084 11 G HA2 0.455 4.415 3.960 0.000 0.000 0.254 11 G HA3 0.455 4.415 3.960 0.000 0.000 0.254 11 G C 0.107 174.918 174.900 -0.148 0.000 0.834 11 G CA 0.759 45.819 45.100 -0.067 0.000 1.999 11 G HN 1.410 nan 8.290 nan 0.000 0.611 12 A N 0.252 122.949 122.820 -0.206 0.000 2.583 12 A HA 0.530 4.850 4.320 0.000 0.000 0.298 12 A C 0.555 177.942 177.584 -0.328 0.000 1.055 12 A CA -0.262 51.503 52.037 -0.453 0.000 0.714 12 A CB 0.163 18.950 19.000 -0.355 0.000 1.277 12 A HN 0.509 nan 8.150 nan 0.000 0.406 13 H N 0.853 119.926 119.070 0.005 0.000 2.337 13 H HA -0.205 4.351 4.556 0.000 0.000 0.288 13 H C 1.519 176.850 175.328 0.005 0.000 1.117 13 H CA 2.720 58.770 56.048 0.005 0.000 1.205 13 H CB -0.623 29.141 29.762 0.004 0.000 1.353 13 H HN 0.916 nan 8.280 nan 0.000 0.480 14 S N -1.587 114.220 115.700 0.178 0.000 4.400 14 S HA 0.497 4.967 4.470 0.000 0.000 0.209 14 S C 0.604 175.233 174.600 0.048 0.000 1.056 14 S CA -0.087 58.182 58.200 0.114 0.000 1.814 14 S CB 0.988 64.270 63.200 0.136 0.000 0.808 14 S HN 0.590 nan 8.310 nan 0.000 0.749 15 T N 0.802 115.385 114.554 0.048 0.000 0.563 15 T HA -0.231 4.119 4.350 0.000 0.000 0.774 15 T C 0.394 175.103 174.700 0.014 0.000 0.992 15 T CA 1.067 63.181 62.100 0.022 0.000 4.077 15 T CB -1.565 67.307 68.868 0.005 0.000 2.303 15 T HN 0.715 nan 8.240 nan 0.000 0.398 16 Q N -0.110 119.694 119.800 0.006 0.000 3.038 16 Q HA 0.515 4.855 4.340 0.000 0.000 0.231 16 Q C 0.050 176.056 176.000 0.010 0.000 1.160 16 Q CA 0.566 56.374 55.803 0.009 0.000 0.391 16 Q CB 0.432 29.174 28.738 0.006 0.000 5.612 16 Q HN 0.973 nan 8.270 nan 0.000 0.328 17 c N 0.192 118.803 118.600 0.019 0.000 3.181 17 c HA 0.524 5.094 4.570 0.000 0.000 0.362 17 c C -0.866 173.261 174.090 0.061 0.000 1.125 17 c CA -1.198 55.149 56.329 0.030 0.000 1.265 17 c CB 0.275 42.802 42.510 0.028 0.000 1.632 17 c HN 0.495 nan 8.230 nan 0.000 0.525 18 I N 2.625 123.243 120.570 0.080 0.000 2.330 18 I HA 0.361 4.531 4.170 0.000 0.000 0.286 18 I C -2.283 173.944 176.117 0.183 0.000 1.025 18 I CA -2.943 58.456 61.300 0.166 0.000 1.197 18 I CB 0.822 38.918 38.000 0.160 0.000 1.358 18 I HN 0.431 nan 8.210 nan 0.000 0.467 19 P HA 0.121 nan 4.420 nan 0.000 0.264 19 P C 0.867 178.163 177.300 -0.007 0.000 1.236 19 P CA 0.166 63.327 63.100 0.101 0.000 0.811 19 P CB 0.378 32.147 31.700 0.114 0.000 0.840 20 V N 2.390 122.285 119.914 -0.031 0.000 0.734 20 V HA -0.498 3.622 4.120 0.000 0.000 0.093 20 V C 2.013 177.998 176.094 -0.182 0.000 0.775 20 V CA 2.023 64.271 62.300 -0.087 0.000 3.081 20 V CB -2.131 29.628 31.823 -0.107 0.000 0.210 20 V HN 0.709 nan 8.190 nan 0.000 0.094 21 S N -1.632 113.883 115.700 -0.308 0.000 3.949 21 S HA -0.314 4.156 4.470 0.000 0.000 0.534 21 S C 0.527 174.884 174.600 -0.404 0.000 1.062 21 S CA 2.730 60.609 58.200 -0.535 0.000 3.458 21 S CB -1.081 61.451 63.200 -1.113 0.000 2.216 21 S HN 0.809 nan 8.310 nan 0.000 0.468 22 W N 3.245 124.539 121.300 -0.010 0.000 3.430 22 W HA 0.320 4.980 4.660 -0.000 0.000 0.383 22 W C 0.943 177.453 176.519 -0.015 0.000 1.129 22 W CA -0.316 57.022 57.345 -0.012 0.000 1.805 22 W CB -0.892 28.562 29.460 -0.011 0.000 0.966 22 W HN 0.285 nan 8.180 nan 0.000 0.797 23 R N 1.208 121.758 120.500 0.083 0.000 2.408 23 R HA 0.277 4.617 4.340 0.000 0.000 0.308 23 R C -0.045 176.272 176.300 0.028 0.000 1.210 23 R CA 0.125 56.253 56.100 0.048 0.000 1.115 23 R CB -0.306 29.997 30.300 0.005 0.000 1.127 23 R HN 0.174 nan 8.270 nan 0.000 0.523 24 c N 3.216 121.846 118.600 0.051 0.000 4.395 24 c HA -0.085 4.485 4.570 0.000 0.000 0.314 24 c C 0.522 174.635 174.090 0.038 0.000 1.198 24 c CA 0.665 57.016 56.329 0.037 0.000 2.199 24 c CB -1.899 40.619 42.510 0.014 0.000 1.280 24 c HN 0.924 nan 8.230 nan 0.000 0.686 25 D N -0.664 119.781 120.400 0.076 0.000 2.563 25 D HA 0.343 4.983 4.640 0.000 0.000 0.237 25 D C 1.185 177.543 176.300 0.096 0.000 1.282 25 D CA 0.607 54.657 54.000 0.083 0.000 0.816 25 D CB 0.074 40.945 40.800 0.118 0.000 1.066 25 D HN 1.614 nan 8.370 nan 0.000 0.501 26 G N 0.642 109.485 108.800 0.072 0.000 2.179 26 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 26 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 26 G C -0.138 174.801 174.900 0.065 0.000 1.010 26 G CA 0.569 45.703 45.100 0.057 0.000 0.736 26 G HN 0.494 nan 8.290 nan 0.000 0.513 27 E N -0.962 119.292 120.200 0.089 0.000 2.340 27 E HA 0.396 4.746 4.350 0.000 0.000 0.273 27 E C -0.864 175.756 176.600 0.034 0.000 0.891 27 E CA -0.921 55.514 56.400 0.058 0.000 0.757 27 E CB 1.123 30.869 29.700 0.076 0.000 1.231 27 E HN 0.247 nan 8.360 nan 0.000 0.439 28 N N 1.429 120.120 118.700 -0.015 0.000 2.485 28 N HA 0.163 4.903 4.740 0.000 0.000 0.243 28 N C -0.945 174.522 175.510 -0.072 0.000 0.987 28 N CA -0.011 53.024 53.050 -0.026 0.000 0.940 28 N CB 1.140 39.614 38.487 -0.022 0.000 1.122 28 N HN 0.360 nan 8.380 nan 0.000 0.509 29 D N 0.116 120.479 120.400 -0.061 0.000 2.685 29 D HA 0.081 4.721 4.640 0.000 0.000 0.257 29 D C 0.056 176.319 176.300 -0.060 0.000 1.472 29 D CA 0.008 53.946 54.000 -0.103 0.000 1.125 29 D CB -0.179 40.563 40.800 -0.096 0.000 0.969 29 D HN 0.381 nan 8.370 nan 0.000 0.281 30 c N 2.121 120.705 118.600 -0.027 0.000 2.517 30 c HA -0.038 4.532 4.570 0.000 0.000 0.403 30 c C 1.726 175.795 174.090 -0.034 0.000 1.467 30 c CA 0.046 56.356 56.329 -0.031 0.000 1.542 30 c CB -0.627 41.865 42.510 -0.031 0.000 2.482 30 c HN 0.306 nan 8.230 nan 0.000 0.610 31 D N 1.790 122.171 120.400 -0.031 0.000 2.144 31 D HA -0.104 4.536 4.640 0.000 0.000 0.199 31 D C 1.975 178.268 176.300 -0.011 0.000 0.984 31 D CA 1.703 55.690 54.000 -0.021 0.000 0.834 31 D CB 0.179 40.971 40.800 -0.013 0.000 0.955 31 D HN 0.789 nan 8.370 nan 0.000 0.465 32 S N -0.815 114.878 115.700 -0.011 0.000 2.672 32 S HA 0.050 4.520 4.470 0.000 0.000 0.250 32 S C 1.823 176.421 174.600 -0.002 0.000 0.975 32 S CA 0.660 58.863 58.200 0.005 0.000 0.971 32 S CB -0.868 62.336 63.200 0.005 0.000 0.765 32 S HN 0.449 nan 8.310 nan 0.000 0.543 33 G N 1.311 110.105 108.800 -0.008 0.000 2.196 33 G HA2 -0.383 3.577 3.960 0.000 0.000 0.268 33 G HA3 -0.383 3.577 3.960 0.000 0.000 0.268 33 G C 0.517 175.413 174.900 -0.007 0.000 0.975 33 G CA 0.594 45.691 45.100 -0.005 0.000 0.648 33 G HN 0.594 nan 8.290 nan 0.000 0.538 34 E N 0.758 120.945 120.200 -0.022 0.000 2.478 34 E HA 0.006 4.356 4.350 0.000 0.000 0.194 34 E C 1.822 178.409 176.600 -0.023 0.000 1.045 34 E CA 0.568 56.950 56.400 -0.031 0.000 0.868 34 E CB -0.031 29.627 29.700 -0.070 0.000 0.885 34 E HN 0.710 nan 8.360 nan 0.000 0.505 35 D N 0.264 120.660 120.400 -0.007 0.000 2.363 35 D HA -0.127 4.513 4.640 0.000 0.000 0.226 35 D C 0.768 177.087 176.300 0.033 0.000 1.020 35 D CA 0.539 54.552 54.000 0.022 0.000 0.892 35 D CB 0.312 41.141 40.800 0.049 0.000 0.900 35 D HN 0.111 nan 8.370 nan 0.000 0.531 36 E N -0.030 120.181 120.200 0.018 0.000 2.712 36 E HA 0.051 4.401 4.350 0.000 0.000 0.221 36 E C -0.198 176.409 176.600 0.011 0.000 0.943 36 E CA -0.165 56.247 56.400 0.020 0.000 1.259 36 E CB 0.690 30.403 29.700 0.022 0.000 1.167 36 E HN 0.285 nan 8.360 nan 0.000 0.569 37 E N 2.667 122.870 120.200 0.005 0.000 2.081 37 E HA 0.064 4.414 4.350 0.000 0.000 0.270 37 E C -0.295 176.307 176.600 0.004 0.000 1.180 37 E CA 0.021 56.423 56.400 0.004 0.000 0.926 37 E CB 0.014 29.715 29.700 0.001 0.000 1.035 37 E HN 0.061 nan 8.360 nan 0.000 0.418 38 N N 1.029 119.733 118.700 0.005 0.000 2.780 38 N HA -0.153 4.587 4.740 0.000 0.000 0.247 38 N C -0.565 174.947 175.510 0.003 0.000 1.076 38 N CA 0.755 53.807 53.050 0.005 0.000 0.688 38 N CB -2.114 36.376 38.487 0.005 0.000 0.957 38 N HN 0.504 nan 8.380 nan 0.000 0.551 39 c N -1.062 117.540 118.600 0.004 0.000 2.376 39 c HA 0.778 5.348 4.570 0.000 0.000 0.341 39 c C 1.214 175.306 174.090 0.003 0.000 1.106 39 c CA -0.909 55.422 56.329 0.003 0.000 1.631 39 c CB -0.015 42.497 42.510 0.003 0.000 1.649 39 c HN 0.504 nan 8.230 nan 0.000 0.456 40 G N 3.829 112.630 108.800 0.002 0.000 2.788 40 G HA2 0.489 4.449 3.960 0.000 0.000 0.327 40 G HA3 0.489 4.449 3.960 0.000 0.000 0.327 40 G C -0.331 174.570 174.900 0.000 0.000 1.249 40 G CA -0.366 44.736 45.100 0.002 0.000 1.063 40 G HN 0.836 nan 8.290 nan 0.000 0.497 41 N N 0.000 118.700 118.700 -0.001 0.000 1.763 41 N HA 0.000 4.740 4.740 0.000 0.000 0.220 41 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 41 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 41 N HN 0.000 nan 8.380 nan 0.000 0.667