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 1zwu_5_A DATA FIRST_RESID 1 DATA SEQUENCE VGEcVRGRcP SGMccSQXGY cGKGPKYcGR 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 V HA 0.000 3.708 4.120 -0.687 0.000 0.244 1 V C 0.000 175.689 176.094 -0.675 0.000 1.182 1 V CA 0.000 62.035 62.300 -0.442 0.000 1.235 1 V CB 0.000 31.762 31.823 -0.102 0.000 1.184 2 G N 2.294 110.408 108.800 -1.143 0.000 3.078 2 G HA2 -0.372 3.365 3.960 -0.371 0.000 0.227 2 G HA3 -0.372 3.376 3.960 -0.353 0.000 0.227 2 G C -1.182 173.288 174.900 -0.717 0.000 1.306 2 G CA 1.176 45.862 45.100 -0.691 0.000 0.841 2 G HN 0.522 7.696 8.290 -1.860 0.000 0.530 3 E N -0.381 119.463 120.200 -0.593 0.000 2.435 3 E HA 0.334 4.703 4.350 -0.185 -0.130 0.272 3 E C -1.532 174.959 176.600 -0.182 0.000 1.031 3 E CA -1.864 54.367 56.400 -0.281 0.000 0.872 3 E CB 3.200 32.836 29.700 -0.106 0.000 1.588 3 E HN -0.254 7.691 8.360 -0.535 0.094 0.460 4 c N 1.786 120.370 118.600 -0.025 0.000 2.281 4 c HA 0.376 4.934 4.570 -0.021 0.000 0.336 4 c C 0.567 174.648 174.090 -0.014 0.000 1.217 4 c CA -0.489 55.838 56.329 -0.003 0.000 1.730 4 c CB -1.564 40.975 42.510 0.048 0.000 2.338 4 c HN 0.255 8.496 8.230 0.019 0.000 0.521 5 V N 7.630 127.525 119.914 -0.032 0.000 2.484 5 V HA -0.266 4.014 4.120 -0.034 -0.180 0.276 5 V C 0.878 176.965 176.094 -0.012 0.000 0.976 5 V CA 1.620 63.903 62.300 -0.029 0.000 1.141 5 V CB -1.347 30.455 31.823 -0.034 0.000 0.975 5 V HN 0.368 8.535 8.190 -0.039 0.000 0.466 6 R N 5.680 126.177 120.500 -0.005 0.000 3.722 6 R HA -0.464 3.880 4.340 0.006 0.000 0.284 6 R C -0.161 176.144 176.300 0.008 0.000 1.165 6 R CA 1.238 57.339 56.100 0.003 0.000 0.779 6 R CB -2.925 27.375 30.300 0.000 0.000 1.179 6 R HN 1.104 9.785 8.270 -0.007 -0.416 0.491 7 G N -4.634 104.173 108.800 0.012 0.000 2.284 7 G HA2 -0.403 3.574 3.960 0.028 0.000 0.201 7 G HA3 -0.403 3.568 3.960 0.017 0.000 0.201 7 G C -2.120 172.791 174.900 0.019 0.000 0.998 7 G CA -0.349 44.763 45.100 0.019 0.000 0.651 7 G HN 0.596 8.738 8.290 0.010 0.155 0.489 8 R N -2.344 118.161 120.500 0.009 0.000 2.831 8 R HA 0.520 4.869 4.340 0.015 0.000 0.266 8 R C -2.620 173.676 176.300 -0.007 0.000 1.051 8 R CA -1.951 54.153 56.100 0.006 0.000 0.943 8 R CB 2.997 33.299 30.300 0.004 0.000 1.228 8 R HN -0.345 7.822 8.270 0.002 0.104 0.467 9 c N -2.195 116.398 118.600 -0.011 0.000 3.173 9 c HA 0.344 4.895 4.570 -0.031 0.000 0.310 9 c C -2.016 172.058 174.090 -0.027 0.000 1.306 9 c CA -1.878 54.435 56.329 -0.027 0.000 1.426 9 c CB 2.300 44.786 42.510 -0.041 0.000 1.800 9 c HN 0.723 8.950 8.230 -0.005 0.000 0.470 10 P HA 0.204 4.611 4.420 -0.021 0.000 0.279 10 P C -0.663 176.619 177.300 -0.030 0.000 1.282 10 P CA 0.059 63.142 63.100 -0.028 0.000 0.788 10 P CB 0.700 32.383 31.700 -0.028 0.000 1.139 11 S N -2.426 113.259 115.700 -0.025 0.000 3.445 11 S HA -0.331 4.127 4.470 -0.020 0.000 0.319 11 S C 0.612 175.198 174.600 -0.023 0.000 1.209 11 S CA 0.963 59.148 58.200 -0.025 0.000 0.934 11 S CB -1.913 61.269 63.200 -0.031 0.000 0.999 11 S HN 0.474 8.771 8.310 -0.021 0.000 0.582 12 G N -1.454 107.335 108.800 -0.019 0.000 2.323 12 G HA2 -0.502 3.453 3.960 -0.009 0.000 0.292 12 G HA3 -0.502 3.451 3.960 -0.011 0.000 0.292 12 G C -0.152 174.736 174.900 -0.020 0.000 1.040 12 G CA 0.167 45.259 45.100 -0.014 0.000 0.942 12 G HN 0.532 8.773 8.290 -0.017 0.039 0.506 13 M N -0.048 119.533 119.600 -0.032 0.000 2.167 13 M HA 0.010 4.527 4.480 -0.059 -0.072 0.300 13 M C 0.154 176.448 176.300 -0.010 0.000 1.171 13 M CA 2.016 57.289 55.300 -0.045 0.000 1.171 13 M CB 1.232 33.788 32.600 -0.073 0.000 1.396 13 M HN -0.524 7.640 8.290 -0.031 0.107 0.466 14 c N -4.479 114.128 118.600 0.010 0.000 3.090 14 c HA 0.427 5.028 4.570 0.053 0.000 0.305 14 c C -1.936 172.240 174.090 0.143 0.000 1.292 14 c CA -2.026 54.346 56.329 0.072 0.000 1.482 14 c CB 2.394 44.959 42.510 0.091 0.000 1.897 14 c HN 0.861 8.964 8.230 -0.029 0.109 0.469 15 c N 3.101 121.785 118.600 0.141 0.000 2.325 15 c HA 0.350 5.043 4.570 0.206 0.000 0.347 15 c C 0.220 174.416 174.090 0.176 0.000 1.263 15 c CA -1.480 54.949 56.329 0.166 0.000 1.806 15 c CB -0.690 41.878 42.510 0.097 0.000 2.405 15 c HN 0.511 8.799 8.230 0.098 0.000 0.537 16 S N 9.127 124.962 115.700 0.224 0.000 2.585 16 S HA 0.101 4.539 4.470 -0.053 0.000 0.273 16 S C 0.346 174.961 174.600 0.025 0.000 1.339 16 S CA 0.085 58.290 58.200 0.008 0.000 1.028 16 S CB 1.469 64.535 63.200 -0.224 0.000 0.906 16 S HN 0.517 8.936 8.310 0.367 0.111 0.528 20 Y N 0.886 121.235 120.300 0.082 0.000 2.331 20 Y HA 0.333 4.978 4.550 0.095 -0.038 0.334 20 Y C -1.534 174.511 175.900 0.242 0.000 0.960 20 Y CA -2.073 56.108 58.100 0.134 0.000 1.130 20 Y CB 1.483 40.030 38.460 0.144 0.000 1.164 20 Y HN -0.597 7.881 8.280 0.331 0.000 0.458 21 c N 1.993 120.701 118.600 0.180 0.000 2.500 21 c HA 0.799 5.683 4.570 0.295 -0.136 0.367 21 c C -0.158 173.853 174.090 -0.132 0.000 1.283 21 c CA -2.649 53.760 56.329 0.132 0.000 2.456 21 c CB 2.197 44.712 42.510 0.009 0.000 2.457 21 c HN 0.635 8.826 8.230 0.012 0.046 0.632 22 G N -0.732 107.789 108.800 -0.464 0.000 2.393 22 G HA2 0.127 3.725 3.960 -0.603 0.000 0.264 22 G HA3 0.127 2.734 3.960 -2.254 0.000 0.264 22 G C -3.520 171.022 174.900 -0.597 0.000 1.221 22 G CA 0.319 44.809 45.100 -1.018 0.000 0.912 22 G HN 0.798 8.985 8.290 -0.171 0.000 0.483 23 K N -0.035 120.042 120.400 -0.538 0.000 2.482 23 K HA 0.589 4.884 4.320 -0.043 0.000 0.257 23 K C 0.078 176.719 176.600 0.068 0.000 0.969 23 K CA -1.684 54.527 56.287 -0.126 0.000 0.842 23 K CB 3.278 35.722 32.500 -0.093 0.000 1.359 23 K HN 0.045 7.817 8.250 -0.797 0.000 0.441 24 G N 0.991 109.864 108.800 0.121 0.000 2.582 24 G HA2 -0.166 3.844 3.960 0.083 0.000 0.222 24 G HA3 -0.166 3.876 3.960 0.137 0.000 0.222 24 G C -2.375 172.621 174.900 0.160 0.000 1.311 24 G CA -0.499 44.682 45.100 0.134 0.000 0.915 24 G HN -0.146 8.193 8.290 0.082 0.000 0.528 25 P HA 0.028 4.478 4.420 0.051 0.000 0.242 25 P C -0.849 176.466 177.300 0.025 0.000 1.197 25 P CA 0.990 64.125 63.100 0.058 0.000 0.765 25 P CB -0.143 31.579 31.700 0.038 0.000 0.936 26 K N -5.261 115.150 120.400 0.018 0.000 2.438 26 K HA 0.258 4.638 4.320 -0.147 -0.148 0.206 26 K C -1.030 175.324 176.600 -0.409 0.000 1.081 26 K CA -0.328 55.848 56.287 -0.185 0.000 1.053 26 K CB 0.569 32.922 32.500 -0.246 0.000 0.908 26 K HN 0.062 8.315 8.250 0.137 0.079 0.556 27 Y N -3.285 117.028 120.300 0.021 0.000 2.731 27 Y HA 0.185 4.753 4.550 0.031 0.000 0.269 27 Y C 0.954 176.865 175.900 0.018 0.000 1.156 27 Y CA 2.383 60.498 58.100 0.025 0.000 1.191 27 Y CB 2.159 40.635 38.460 0.027 0.000 1.382 27 Y HN -0.395 7.985 8.280 0.166 0.000 0.477 28 c N -1.287 117.422 118.600 0.181 0.000 2.611 28 c HA 0.013 4.635 4.570 0.087 0.000 0.283 28 c C 1.126 175.251 174.090 0.060 0.000 1.340 28 c CA 2.418 58.806 56.329 0.098 0.000 1.716 28 c CB 0.066 42.625 42.510 0.082 0.000 2.134 28 c HN 0.559 8.919 8.230 0.216 0.000 0.526 29 G N -1.041 107.791 108.800 0.053 0.000 2.667 29 G HA2 0.045 4.017 3.960 0.020 0.000 0.250 29 G HA3 0.045 4.090 3.960 0.023 -0.071 0.250 29 G C -1.708 173.193 174.900 0.002 0.000 1.212 29 G CA 0.206 45.321 45.100 0.025 0.000 0.874 29 G HN -0.426 7.908 8.290 0.073 0.000 0.561 30 R N 0.000 120.492 120.500 -0.014 0.000 2.786 30 R HA 0.000 4.311 4.340 -0.049 0.000 0.208 30 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 30 R CB 0.000 30.287 30.300 -0.023 0.000 0.687 30 R HN 0.000 8.265 8.270 -0.008 0.000 0.535