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 1nix_1_A DATA FIRST_RESID 1 DATA SEQUENCE EcKGFGKScV PGKNEccSGY AcNSRDKWcK VLL 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 E HA 0.000 4.360 4.350 0.017 0.000 0.291 1 E C 0.000 176.615 176.600 0.025 0.000 1.382 1 E CA 0.000 56.412 56.400 0.020 0.000 0.976 1 E CB 0.000 29.709 29.700 0.016 0.000 0.812 2 c N -1.587 117.032 118.600 0.032 0.000 3.259 2 c HA 0.402 4.994 4.570 0.037 0.000 0.328 2 c C -1.085 173.029 174.090 0.040 0.000 1.425 2 c CA -1.931 54.423 56.329 0.042 0.000 1.465 2 c CB 3.463 46.008 42.510 0.057 0.000 1.890 2 c HN -0.020 8.229 8.230 0.033 0.000 0.450 3 K N 2.068 122.496 120.400 0.046 0.000 2.201 3 K HA 0.256 4.571 4.320 -0.007 0.000 0.278 3 K C 0.505 177.113 176.600 0.013 0.000 1.027 3 K CA -0.664 55.631 56.287 0.013 0.000 0.909 3 K CB 0.850 33.355 32.500 0.008 0.000 1.062 3 K HN 0.176 8.460 8.250 0.058 0.000 0.465 4 G N 1.719 110.483 108.800 -0.060 0.000 2.658 4 G HA2 -0.186 3.760 3.960 -0.023 0.000 0.217 4 G HA3 -0.186 3.693 3.960 -0.135 0.000 0.217 4 G C -2.101 172.528 174.900 -0.452 0.000 1.319 4 G CA 0.942 45.942 45.100 -0.166 0.000 0.885 4 G HN 0.337 8.586 8.290 -0.068 0.000 0.553 5 F N -0.840 118.772 119.950 -0.563 0.000 2.604 5 F HA -0.051 4.160 4.527 -0.721 -0.116 0.316 5 F C -0.764 174.653 175.800 -0.638 0.000 1.136 5 F CA -2.128 55.467 58.000 -0.676 0.000 0.989 5 F CB 2.427 41.011 39.000 -0.693 0.000 1.258 5 F HN -0.746 7.419 8.300 -0.225 0.000 0.451 6 G N 6.584 114.329 108.800 -1.759 0.000 2.212 6 G HA2 -0.417 1.579 3.960 -3.273 0.000 0.255 6 G HA3 -0.417 2.605 3.960 -1.564 0.000 0.255 6 G C -1.988 172.540 174.900 -0.619 0.000 1.062 6 G CA 0.357 44.372 45.100 -1.807 0.000 0.815 6 G HN 0.407 7.605 8.290 -1.820 0.000 0.497 7 K N -0.432 119.730 120.400 -0.396 0.000 2.426 7 K HA 0.232 4.530 4.320 -0.036 0.000 0.254 7 K C -0.611 176.032 176.600 0.071 0.000 0.936 7 K CA -2.167 54.069 56.287 -0.086 0.000 0.801 7 K CB 2.744 35.178 32.500 -0.111 0.000 1.139 7 K HN -0.556 7.428 8.250 -0.549 -0.064 0.424 8 S N 5.039 120.812 115.700 0.122 0.000 2.575 8 S HA -0.195 4.561 4.470 0.191 -0.171 0.295 8 S C -0.271 174.382 174.600 0.088 0.000 1.267 8 S CA 1.063 59.340 58.200 0.128 0.000 1.074 8 S CB -0.458 62.787 63.200 0.075 0.000 0.829 8 S HN 0.475 8.844 8.310 0.099 0.000 0.497 9 c N 0.534 119.195 118.600 0.101 0.000 3.340 9 c HA 0.679 5.282 4.570 0.055 0.000 0.333 9 c C -1.713 172.416 174.090 0.066 0.000 1.464 9 c CA -1.948 54.424 56.329 0.073 0.000 1.337 9 c CB 3.662 46.219 42.510 0.078 0.000 1.740 9 c HN 0.050 8.359 8.230 0.132 0.000 0.450 10 V N 2.196 122.142 119.914 0.054 0.000 2.357 10 V HA 0.408 4.554 4.120 0.042 0.000 0.284 10 V C -2.059 174.064 176.094 0.048 0.000 1.018 10 V CA -2.902 59.424 62.300 0.044 0.000 0.841 10 V CB 1.524 33.366 31.823 0.033 0.000 0.991 10 V HN 0.371 8.592 8.190 0.051 0.000 0.437 11 P HA 0.072 4.528 4.420 0.059 0.000 0.276 11 P C -0.566 176.757 177.300 0.038 0.000 1.230 11 P CA 0.341 63.471 63.100 0.051 0.000 0.776 11 P CB 0.477 32.209 31.700 0.054 0.000 0.888 12 G N 2.892 111.714 108.800 0.036 0.000 3.753 12 G HA2 -0.214 3.761 3.960 0.026 0.000 0.196 12 G HA3 -0.214 3.761 3.960 0.025 0.000 0.196 12 G C -0.002 174.914 174.900 0.026 0.000 1.538 12 G CA 0.222 45.338 45.100 0.028 0.000 1.040 12 G HN 0.213 8.527 8.290 0.041 0.000 0.427 13 K N 1.135 121.551 120.400 0.027 0.000 2.374 13 K HA 0.071 4.403 4.320 0.021 0.000 0.196 13 K C -0.926 175.691 176.600 0.028 0.000 1.023 13 K CA -0.714 55.588 56.287 0.024 0.000 1.103 13 K CB 0.592 33.105 32.500 0.022 0.000 0.848 13 K HN 0.032 8.299 8.250 0.029 0.000 0.528 14 N N -3.677 115.044 118.700 0.035 0.000 2.648 14 N HA -0.276 4.495 4.740 0.051 0.000 0.265 14 N C -0.640 174.896 175.510 0.042 0.000 1.100 14 N CA 0.917 53.992 53.050 0.042 0.000 0.715 14 N CB -1.452 37.055 38.487 0.033 0.000 0.881 14 N HN 0.175 8.512 8.380 0.037 0.066 0.548 15 E N -2.472 117.756 120.200 0.047 0.000 2.442 15 E HA -0.020 4.353 4.350 0.037 0.000 0.195 15 E C 0.396 177.030 176.600 0.056 0.000 1.030 15 E CA 0.964 57.391 56.400 0.044 0.000 0.869 15 E CB 0.817 30.541 29.700 0.041 0.000 0.857 15 E HN 0.172 8.562 8.360 0.050 0.000 0.505 16 c N -2.064 116.580 118.600 0.074 0.000 2.705 16 c HA -0.192 4.505 4.570 0.090 -0.073 0.365 16 c C 0.934 175.093 174.090 0.115 0.000 1.353 16 c CA 1.181 57.573 56.329 0.105 0.000 2.339 16 c CB 0.198 42.793 42.510 0.142 0.000 2.576 16 c HN -0.268 7.963 8.230 0.074 0.044 0.716 17 c N 1.278 119.983 118.600 0.175 0.000 2.705 17 c HA 0.005 4.630 4.570 0.091 0.000 0.365 17 c C 0.590 174.721 174.090 0.067 0.000 1.353 17 c CA 0.126 56.543 56.329 0.148 0.000 2.339 17 c CB 0.623 43.283 42.510 0.250 0.000 2.576 17 c HN 0.388 8.653 8.230 0.222 0.098 0.716 18 S N 2.384 118.079 115.700 -0.009 0.000 2.515 18 S HA -0.252 4.183 4.470 -0.058 0.000 0.285 18 S C 0.809 175.260 174.600 -0.247 0.000 1.265 18 S CA 1.881 60.030 58.200 -0.085 0.000 1.079 18 S CB -0.383 62.776 63.200 -0.067 0.000 0.877 18 S HN 0.449 8.765 8.310 0.009 0.000 0.493 19 G N 4.591 113.236 108.800 -0.259 0.000 2.424 19 G HA2 -0.287 3.505 3.960 -0.279 0.000 0.207 19 G HA3 -0.287 3.265 3.960 -0.679 0.000 0.207 19 G C -1.521 173.121 174.900 -0.430 0.000 1.061 19 G CA -0.259 44.577 45.100 -0.441 0.000 0.657 19 G HN 0.380 8.583 8.290 -0.145 0.000 0.508 20 Y N 1.722 122.026 120.300 0.007 0.000 2.352 20 Y HA 0.034 4.599 4.550 0.025 0.000 0.326 20 Y C -1.232 174.689 175.900 0.035 0.000 1.166 20 Y CA -1.435 56.680 58.100 0.025 0.000 1.182 20 Y CB 0.997 39.478 38.460 0.035 0.000 1.216 20 Y HN -0.718 7.285 8.280 -0.345 0.070 0.474 21 A N 1.077 124.026 122.820 0.215 0.000 2.454 21 A HA 0.410 4.802 4.320 0.120 0.000 0.302 21 A C -1.887 175.787 177.584 0.150 0.000 1.079 21 A CA -1.700 50.422 52.037 0.141 0.000 0.731 21 A CB 3.693 22.756 19.000 0.104 0.000 1.299 21 A HN 0.897 9.092 8.150 0.253 0.107 0.413 22 c N 1.618 120.294 118.600 0.126 0.000 2.593 22 c HA 0.627 5.533 4.570 0.175 -0.231 0.409 22 c C 0.406 174.584 174.090 0.146 0.000 1.304 22 c CA -0.505 55.910 56.329 0.143 0.000 2.007 22 c CB -1.168 41.407 42.510 0.107 0.000 2.614 22 c HN 0.460 8.753 8.230 0.105 0.000 0.585 23 N N 5.162 123.977 118.700 0.191 0.000 2.563 23 N HA 0.239 5.049 4.740 0.118 0.000 0.288 23 N C -0.701 174.859 175.510 0.083 0.000 1.246 23 N CA -1.249 51.889 53.050 0.146 0.000 0.946 23 N CB 1.391 40.002 38.487 0.207 0.000 1.213 23 N HN 0.023 8.563 8.380 0.266 0.000 0.578 24 S N -2.116 113.611 115.700 0.045 0.000 2.539 24 S HA 0.112 4.585 4.470 0.006 0.000 0.221 24 S C 0.892 175.471 174.600 -0.035 0.000 0.987 24 S CA 0.073 58.276 58.200 0.006 0.000 0.929 24 S CB 0.449 63.656 63.200 0.011 0.000 0.832 24 S HN 0.268 8.609 8.310 0.053 0.000 0.492 25 R N 0.186 120.657 120.500 -0.049 0.000 2.064 25 R HA -0.062 4.227 4.340 -0.085 0.000 0.221 25 R C -0.179 175.983 176.300 -0.229 0.000 1.136 25 R CA 2.152 58.188 56.100 -0.106 0.000 0.980 25 R CB 0.312 30.568 30.300 -0.073 0.000 0.876 25 R HN -0.297 7.967 8.270 -0.011 0.000 0.437 26 D N -3.075 117.092 120.400 -0.388 0.000 2.398 26 D HA 0.058 4.350 4.640 -0.580 0.000 0.210 26 D C -0.925 175.078 176.300 -0.495 0.000 1.094 26 D CA -0.079 53.480 54.000 -0.734 0.000 0.839 26 D CB 0.268 39.998 40.800 -1.784 0.000 0.963 26 D HN -0.013 8.287 8.370 -0.303 -0.111 0.506 27 K N -3.354 116.923 120.400 -0.205 0.000 3.077 27 K HA -0.341 4.141 4.320 0.020 -0.150 0.264 27 K C -1.201 175.468 176.600 0.114 0.000 1.008 27 K CA 1.221 57.491 56.287 -0.028 0.000 0.740 27 K CB -1.728 30.739 32.500 -0.056 0.000 1.273 27 K HN -0.263 7.880 8.250 -0.161 0.010 0.477 28 W N -5.574 115.702 121.300 -0.040 0.000 3.274 28 W HA 0.551 5.363 4.660 -0.049 -0.182 0.353 28 W C -1.934 174.558 176.519 -0.044 0.000 1.147 28 W CA -4.356 52.952 57.345 -0.062 0.000 1.054 28 W CB 0.544 29.935 29.460 -0.115 0.000 1.510 28 W HN -0.099 8.594 8.180 0.353 -0.302 0.602 29 c N 2.158 120.726 118.600 -0.054 0.000 2.576 29 c HA 0.227 4.825 4.570 0.047 0.000 0.401 29 c C -0.788 173.126 174.090 -0.293 0.000 1.314 29 c CA 0.106 56.357 56.329 -0.130 0.000 1.855 29 c CB -1.116 41.288 42.510 -0.178 0.000 2.537 29 c HN 0.283 8.423 8.230 -0.118 0.019 0.578 30 K N 6.973 127.409 120.400 0.061 0.000 2.501 30 K HA 0.356 4.839 4.320 0.272 0.000 0.252 30 K C -2.003 174.773 176.600 0.294 0.000 0.934 30 K CA -1.223 55.193 56.287 0.215 0.000 0.797 30 K CB 4.510 37.192 32.500 0.303 0.000 1.270 30 K HN 0.616 8.843 8.250 0.144 0.110 0.431 31 V N 6.039 126.142 119.914 0.315 0.000 2.843 31 V HA -0.191 4.215 4.120 0.476 0.000 0.305 31 V C 0.215 176.409 176.094 0.166 0.000 1.065 31 V CA 0.464 62.945 62.300 0.300 0.000 1.116 31 V CB 0.759 32.682 31.823 0.167 0.000 0.968 31 V HN 0.444 8.821 8.190 0.312 0.000 0.487 32 L N 8.272 129.560 121.223 0.109 0.000 2.005 32 L HA -0.235 4.155 4.340 0.084 0.000 0.207 32 L C -0.005 176.896 176.870 0.052 0.000 1.072 32 L CA 2.422 57.303 54.840 0.069 0.000 0.744 32 L CB 0.326 42.403 42.059 0.030 0.000 0.895 32 L HN 0.533 8.818 8.230 0.090 0.000 0.433 33 L N 0.000 121.241 121.223 0.030 0.000 2.949 33 L HA 0.000 4.354 4.340 0.023 0.000 0.249 33 L CA 0.000 54.851 54.840 0.019 0.000 0.813 33 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 33 L HN 0.000 8.242 8.230 0.020 0.000 0.502