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 1wo9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGEcTPGQTK KQDcNTcTcT PTGIWGcTRK AcRTT 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 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 G N -0.963 107.834 108.800 -0.004 0.000 2.949 2 G HA2 0.146 4.106 3.960 0.000 0.000 0.285 2 G HA3 0.146 4.098 3.960 -0.013 0.000 0.285 2 G C -0.110 174.795 174.900 0.008 0.000 1.395 2 G CA -0.249 44.850 45.100 -0.003 0.000 0.901 2 G HN -0.583 7.704 8.290 -0.004 0.000 0.519 3 E N -1.012 119.198 120.200 0.016 0.000 2.072 3 E HA -0.078 4.301 4.350 0.048 0.000 0.191 3 E C -0.192 176.443 176.600 0.057 0.000 0.985 3 E CA 1.479 57.906 56.400 0.046 0.000 0.801 3 E CB 0.445 30.184 29.700 0.065 0.000 0.750 3 E HN 0.292 8.658 8.360 0.009 0.000 0.452 4 c N -6.910 111.692 118.600 0.004 0.000 3.213 4 c HA 0.195 4.785 4.570 0.034 0.000 0.319 4 c C -1.342 172.690 174.090 -0.097 0.000 1.386 4 c CA -2.780 53.526 56.329 -0.038 0.000 1.494 4 c CB 2.925 45.328 42.510 -0.179 0.000 1.905 4 c HN -0.501 7.715 8.230 -0.024 0.000 0.456 5 T N 2.430 116.916 114.554 -0.113 0.000 2.807 5 T HA 0.463 4.757 4.350 -0.094 0.000 0.279 5 T C -1.868 172.731 174.700 -0.168 0.000 0.993 5 T CA -2.011 60.025 62.100 -0.105 0.000 0.970 5 T CB 1.031 69.870 68.868 -0.049 0.000 0.950 5 T HN -0.018 8.438 8.240 -0.098 -0.275 0.441 6 P HA -0.057 4.403 4.420 -0.255 -0.193 0.244 6 P C -0.718 176.507 177.300 -0.125 0.000 1.723 6 P CA 0.095 63.090 63.100 -0.174 0.000 1.110 6 P CB -1.845 29.778 31.700 -0.128 0.000 1.972 7 G N 0.968 109.690 108.800 -0.130 0.000 4.211 7 G HA2 0.036 3.960 3.960 -0.060 0.000 0.192 7 G HA3 0.036 3.969 3.960 -0.045 0.000 0.192 7 G C -1.425 173.458 174.900 -0.029 0.000 0.951 7 G CA 0.778 45.838 45.100 -0.066 0.000 0.804 7 G HN 0.397 8.523 8.290 -0.187 0.052 0.489 8 Q N 1.234 121.007 119.800 -0.044 0.000 2.322 8 Q HA 0.381 4.787 4.340 0.110 0.000 0.265 8 Q C -0.979 175.183 176.000 0.270 0.000 0.985 8 Q CA -1.820 54.052 55.803 0.115 0.000 0.849 8 Q CB 2.021 30.882 28.738 0.205 0.000 1.274 8 Q HN -0.573 7.602 8.270 -0.159 0.000 0.449 9 T N 0.123 114.861 114.554 0.307 0.000 2.867 9 T HA 0.542 5.445 4.350 0.663 -0.155 0.282 9 T C -0.534 174.366 174.700 0.334 0.000 1.000 9 T CA -1.774 60.574 62.100 0.412 0.000 1.042 9 T CB 1.445 70.432 68.868 0.198 0.000 0.973 9 T HN 0.274 8.636 8.240 0.203 0.000 0.465 10 K N 2.843 123.373 120.400 0.215 0.000 2.318 10 K HA 0.445 4.731 4.320 -0.057 0.000 0.249 10 K C -1.660 174.886 176.600 -0.090 0.000 0.942 10 K CA -1.495 54.715 56.287 -0.129 0.000 0.808 10 K CB 3.195 35.312 32.500 -0.637 0.000 1.189 10 K HN 0.885 9.259 8.250 0.406 0.120 0.428 11 K N 2.534 122.883 120.400 -0.086 0.000 2.299 11 K HA 0.380 4.813 4.320 -0.033 -0.132 0.268 11 K C -0.459 176.093 176.600 -0.081 0.000 1.075 11 K CA -0.962 55.291 56.287 -0.056 0.000 0.936 11 K CB -0.224 32.258 32.500 -0.031 0.000 1.228 11 K HN 0.318 8.512 8.250 -0.093 0.000 0.454 12 Q N 6.634 126.388 119.800 -0.076 0.000 2.368 12 Q HA 0.083 4.372 4.340 -0.085 0.000 0.263 12 Q C -0.809 175.165 176.000 -0.043 0.000 1.009 12 Q CA -0.431 55.327 55.803 -0.076 0.000 0.818 12 Q CB 1.452 30.135 28.738 -0.091 0.000 1.239 12 Q HN -0.196 8.039 8.270 -0.058 0.000 0.464 13 D N 4.755 125.132 120.400 -0.038 0.000 4.578 13 D HA -0.389 4.236 4.640 -0.025 0.000 0.137 13 D C -0.447 175.842 176.300 -0.019 0.000 0.706 13 D CA 2.493 56.478 54.000 -0.025 0.000 1.148 13 D CB -0.844 39.944 40.800 -0.020 0.000 0.624 13 D HN 0.412 8.755 8.370 -0.045 0.000 0.567 14 c N 1.887 120.480 118.600 -0.012 0.000 3.449 14 c HA 0.260 4.825 4.570 -0.008 0.000 0.404 14 c C -0.183 173.906 174.090 -0.002 0.000 1.383 14 c CA -0.937 55.388 56.329 -0.007 0.000 1.936 14 c CB 0.580 43.088 42.510 -0.004 0.000 2.738 14 c HN 0.288 8.511 8.230 -0.011 0.000 0.663 15 N N 0.566 119.266 118.700 -0.001 0.000 2.379 15 N HA 0.126 4.873 4.740 0.011 0.000 0.260 15 N C -1.595 173.922 175.510 0.011 0.000 1.254 15 N CA 0.073 53.127 53.050 0.008 0.000 0.958 15 N CB 0.990 39.484 38.487 0.011 0.000 1.208 15 N HN -0.470 7.907 8.380 -0.004 0.000 0.532 16 T N -0.586 113.985 114.554 0.028 0.000 2.885 16 T HA 0.595 5.101 4.350 0.033 -0.137 0.285 16 T C -1.059 173.693 174.700 0.086 0.000 1.019 16 T CA -1.212 60.917 62.100 0.048 0.000 1.010 16 T CB 1.852 70.752 68.868 0.054 0.000 1.022 16 T HN -0.038 8.221 8.240 0.031 0.000 0.466 17 c N 4.742 123.427 118.600 0.143 0.000 2.889 17 c HA 0.936 5.645 4.570 0.230 0.000 0.307 17 c C -1.177 173.245 174.090 0.553 0.000 1.251 17 c CA -2.420 54.088 56.329 0.297 0.000 1.593 17 c CB 3.490 46.148 42.510 0.246 0.000 2.104 17 c HN 0.747 9.050 8.230 0.121 0.000 0.476 18 T N 0.058 114.892 114.554 0.467 0.000 2.907 18 T HA 0.398 5.040 4.350 0.273 -0.128 0.292 18 T C -1.033 173.100 174.700 -0.945 0.000 1.043 18 T CA -1.463 60.650 62.100 0.022 0.000 1.003 18 T CB 2.577 71.424 68.868 -0.035 0.000 1.084 18 T HN 0.038 8.497 8.240 0.365 0.000 0.483 19 c N 3.281 120.932 118.600 -1.582 0.000 2.652 19 c HA 0.077 3.265 4.570 -2.303 0.000 0.412 19 c C 0.622 174.300 174.090 -0.687 0.000 1.294 19 c CA -0.548 54.780 56.329 -1.669 0.000 2.127 19 c CB -0.052 41.687 42.510 -1.285 0.000 2.691 19 c HN 0.616 8.146 8.230 -0.997 0.102 0.615 20 T N 4.188 118.458 114.554 -0.473 0.000 2.928 20 T HA 0.343 4.561 4.350 -0.221 0.000 0.284 20 T C -1.330 173.251 174.700 -0.199 0.000 1.008 20 T CA -2.996 58.955 62.100 -0.248 0.000 1.057 20 T CB 0.064 68.842 68.868 -0.150 0.000 1.018 20 T HN 0.050 7.991 8.240 -0.500 0.000 0.493 21 P HA 0.235 4.588 4.420 -0.111 0.000 0.237 21 P C -1.537 175.716 177.300 -0.077 0.000 1.723 21 P CA 0.428 63.467 63.100 -0.102 0.000 0.882 21 P CB -1.577 30.078 31.700 -0.077 0.000 1.810 22 T N -0.717 113.786 114.554 -0.084 0.000 3.123 22 T HA 0.136 4.459 4.350 -0.045 0.000 0.266 22 T C 0.094 174.764 174.700 -0.050 0.000 0.873 22 T CA -0.287 61.779 62.100 -0.056 0.000 0.854 22 T CB 2.030 70.871 68.868 -0.045 0.000 1.254 22 T HN 0.137 8.187 8.240 -0.114 0.122 0.570 23 G N 0.847 109.603 108.800 -0.073 0.000 2.168 23 G HA2 -0.180 3.743 3.960 -0.062 0.000 0.197 23 G HA3 -0.180 3.765 3.960 -0.025 0.000 0.197 23 G C -1.000 173.885 174.900 -0.025 0.000 0.997 23 G CA -0.033 45.037 45.100 -0.049 0.000 0.658 23 G HN -0.398 7.826 8.290 -0.111 0.000 0.513 24 I N -3.830 116.715 120.570 -0.041 0.000 2.355 24 I HA 0.424 4.636 4.170 0.069 0.000 0.288 24 I C -1.641 174.494 176.117 0.029 0.000 0.999 24 I CA -2.536 58.778 61.300 0.022 0.000 1.163 24 I CB 0.285 38.301 38.000 0.027 0.000 1.316 24 I HN -0.637 7.528 8.210 -0.075 0.000 0.454 25 W N 8.210 129.510 121.300 -0.000 0.000 2.387 25 W HA 0.023 4.683 4.660 -0.000 0.000 0.310 25 W C -0.499 176.020 176.519 -0.000 0.000 1.181 25 W CA -0.102 57.243 57.345 -0.000 0.000 1.333 25 W CB 0.827 30.287 29.460 -0.000 0.000 1.286 25 W HN 0.488 8.840 8.180 0.286 0.000 0.455 26 G N 5.299 114.430 108.800 0.551 0.000 2.537 26 G HA2 0.282 4.389 3.960 0.245 0.000 0.308 26 G HA3 0.282 4.358 3.960 0.193 0.000 0.308 26 G C -3.206 171.891 174.900 0.328 0.000 1.237 26 G CA -1.121 44.170 45.100 0.319 0.000 0.968 26 G HN -0.335 8.223 8.290 0.446 0.000 0.481 27 c N -1.467 117.234 118.600 0.170 0.000 3.318 27 c HA 0.279 4.941 4.570 0.154 0.000 0.329 27 c C -1.291 172.841 174.090 0.071 0.000 1.449 27 c CA -1.215 55.184 56.329 0.117 0.000 1.397 27 c CB 2.293 44.835 42.510 0.054 0.000 1.810 27 c HN 0.315 8.622 8.230 0.128 0.000 0.449 28 T N -0.381 114.204 114.554 0.052 0.000 2.870 28 T HA 0.491 4.862 4.350 0.035 0.000 0.277 28 T C -0.667 174.046 174.700 0.022 0.000 1.000 28 T CA -1.545 60.576 62.100 0.035 0.000 0.982 28 T CB 1.140 70.028 68.868 0.033 0.000 1.249 28 T HN 0.366 8.637 8.240 0.052 0.000 0.589 29 R N -1.460 119.050 120.500 0.017 0.000 2.306 29 R HA 0.173 4.518 4.340 0.008 0.000 0.183 29 R C 0.684 176.989 176.300 0.008 0.000 0.937 29 R CA -0.052 56.054 56.100 0.010 0.000 1.118 29 R CB 0.709 31.014 30.300 0.009 0.000 1.224 29 R HN 0.037 8.318 8.270 0.018 0.000 0.597 30 K N 1.632 122.037 120.400 0.009 0.000 2.258 30 K HA -0.073 4.251 4.320 0.006 0.000 0.264 30 K C -0.965 175.640 176.600 0.008 0.000 1.007 30 K CA 0.557 56.848 56.287 0.007 0.000 0.941 30 K CB 0.387 32.891 32.500 0.007 0.000 0.966 30 K HN -0.126 8.130 8.250 0.011 0.000 0.480 31 A N 1.863 124.687 122.820 0.006 0.000 2.438 31 A HA -0.014 4.310 4.320 0.006 0.000 0.309 31 A C -0.910 176.676 177.584 0.004 0.000 1.038 31 A CA -0.815 51.226 52.037 0.006 0.000 0.512 31 A CB -0.053 18.952 19.000 0.008 0.000 1.776 31 A HN 0.110 8.263 8.150 0.005 0.000 0.741 32 c N -0.370 118.233 118.600 0.004 0.000 5.664 32 c HA -0.398 4.174 4.570 0.003 0.000 0.317 32 c C -0.609 173.482 174.090 0.002 0.000 2.354 32 c CA 1.713 58.043 56.329 0.003 0.000 2.137 32 c CB -0.969 41.541 42.510 0.001 0.000 3.208 32 c HN 0.251 8.484 8.230 0.005 0.000 0.357 33 R N 2.517 123.017 120.500 0.000 0.000 2.465 33 R HA -0.272 4.067 4.340 -0.001 0.000 0.273 33 R C 1.318 177.619 176.300 0.001 0.000 0.952 33 R CA 0.988 57.088 56.100 -0.000 0.000 1.103 33 R CB -0.586 29.713 30.300 -0.001 0.000 0.861 33 R HN 0.144 8.414 8.270 -0.000 0.000 0.425 34 T N 0.031 114.585 114.554 0.000 0.000 12.383 34 T HA -0.473 3.877 4.350 0.000 0.000 0.419 34 T C 0.125 174.825 174.700 0.001 0.000 1.441 34 T CA 2.222 64.322 62.100 0.001 0.000 2.385 34 T CB -0.042 68.826 68.868 0.001 0.000 2.852 34 T HN 0.305 8.545 8.240 -0.000 0.000 0.818 35 T N 0.000 114.555 114.554 0.002 0.000 0.000 35 T HA 0.000 4.351 4.350 0.002 0.000 0.000 35 T CA 0.000 62.101 62.100 0.002 0.000 0.000 35 T CB 0.000 68.869 68.868 0.002 0.000 0.000 35 T HN 0.000 8.200 8.240 0.002 0.041 0.000