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 3pyu_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.822 174.900 -0.130 0.000 0.946 2 G CA 0.000 45.041 45.100 -0.099 0.000 0.502 3 K N 0.222 120.502 120.400 -0.200 0.000 2.487 3 K HA 0.242 4.562 4.320 -0.000 0.000 0.192 3 K C 1.635 177.890 176.600 -0.574 0.000 1.027 3 K CA 0.766 56.859 56.287 -0.323 0.000 1.054 3 K CB 0.741 33.013 32.500 -0.380 0.000 0.824 3 K HN 0.556 nan 8.250 nan 0.000 0.510 4 G N 0.281 108.838 108.800 -0.406 0.000 3.738 4 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.241 4 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.241 4 G C -0.763 174.000 174.900 -0.229 0.000 1.068 4 G CA -0.425 44.424 45.100 -0.417 0.000 0.899 4 G HN 0.105 nan 8.290 nan 0.000 0.519 5 D N 0.636 120.930 120.400 -0.177 0.000 2.450 5 D HA 0.172 4.812 4.640 -0.000 0.000 0.247 5 D C 1.229 177.451 176.300 -0.131 0.000 1.162 5 D CA 0.176 54.094 54.000 -0.137 0.000 0.879 5 D CB 1.068 41.793 40.800 -0.124 0.000 1.163 5 D HN 0.038 nan 8.370 nan 0.000 0.472 6 R N 2.491 122.920 120.500 -0.118 0.000 2.340 6 R HA 0.097 4.437 4.340 -0.000 0.000 0.215 6 R C -0.084 176.120 176.300 -0.160 0.000 1.017 6 R CA 0.370 56.410 56.100 -0.100 0.000 1.111 6 R CB 0.132 30.393 30.300 -0.066 0.000 1.049 6 R HN 0.370 nan 8.270 nan 0.000 0.490 7 R N -0.322 120.024 120.500 -0.256 0.000 2.568 7 R HA 0.094 4.434 4.340 -0.000 0.000 0.232 7 R C -1.213 174.718 176.300 -0.615 0.000 1.412 7 R CA -0.175 55.592 56.100 -0.555 0.000 1.492 7 R CB 1.282 31.247 30.300 -0.559 0.000 1.441 7 R HN 0.106 nan 8.270 nan 0.000 0.768 8 T N -3.469 110.888 114.554 -0.329 0.000 2.841 8 T HA 0.360 4.710 4.350 -0.000 0.000 0.296 8 T C 0.683 175.375 174.700 -0.013 0.000 1.166 8 T CA -1.096 60.912 62.100 -0.153 0.000 1.007 8 T CB 2.539 71.349 68.868 -0.097 0.000 1.253 8 T HN 0.121 nan 8.240 nan 0.000 0.511 9 R N 1.137 121.665 120.500 0.048 0.000 2.205 9 R HA -0.050 4.290 4.340 -0.000 0.000 0.221 9 R C 1.949 178.294 176.300 0.074 0.000 1.101 9 R CA 1.951 58.103 56.100 0.086 0.000 0.869 9 R CB -0.705 29.639 30.300 0.073 0.000 0.815 9 R HN 0.716 nan 8.270 nan 0.000 0.434 10 R N -0.010 120.522 120.500 0.054 0.000 2.346 10 R HA 0.106 4.446 4.340 -0.000 0.000 0.199 10 R C 1.924 178.262 176.300 0.064 0.000 1.015 10 R CA 0.507 56.645 56.100 0.063 0.000 1.058 10 R CB -0.215 30.117 30.300 0.054 0.000 0.921 10 R HN 0.593 nan 8.270 nan 0.000 0.475 11 G N 1.188 110.006 108.800 0.030 0.000 2.402 11 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 11 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 11 G C 1.315 176.266 174.900 0.084 0.000 1.162 11 G CA 0.556 45.664 45.100 0.012 0.000 0.777 11 G HN 0.176 nan 8.290 nan 0.000 0.539 12 K N -0.458 119.989 120.400 0.078 0.000 2.314 12 K HA 0.228 4.548 4.320 -0.000 0.000 0.198 12 K C 1.981 178.606 176.600 0.042 0.000 1.045 12 K CA -0.091 56.239 56.287 0.073 0.000 0.988 12 K CB -0.051 32.488 32.500 0.065 0.000 0.783 12 K HN 0.172 nan 8.250 nan 0.000 0.484 13 I N -0.489 120.118 120.570 0.061 0.000 2.850 13 I HA -0.189 3.981 4.170 -0.000 0.000 0.266 13 I C 1.495 177.657 176.117 0.076 0.000 1.257 13 I CA 0.984 62.302 61.300 0.031 0.000 1.465 13 I CB -0.314 37.722 38.000 0.060 0.000 1.091 13 I HN 0.310 nan 8.210 nan 0.000 0.467 14 W N 0.525 121.791 121.300 -0.056 0.000 2.808 14 W HA 0.088 4.748 4.660 -0.000 0.000 0.266 14 W C 2.009 178.497 176.519 -0.051 0.000 1.247 14 W CA 0.075 57.392 57.345 -0.047 0.000 1.440 14 W CB 0.254 29.693 29.460 -0.035 0.000 1.040 14 W HN -0.183 nan 8.180 nan 0.000 0.606 15 R N 0.129 120.746 120.500 0.195 0.000 2.359 15 R HA 0.260 4.600 4.340 -0.000 0.000 0.231 15 R C 1.421 177.671 176.300 -0.083 0.000 0.913 15 R CA 0.638 56.779 56.100 0.068 0.000 1.075 15 R CB 0.053 30.489 30.300 0.227 0.000 1.087 15 R HN 0.231 nan 8.270 nan 0.000 0.515 16 G N 1.286 110.003 108.800 -0.139 0.000 2.179 16 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 16 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 16 G C 0.426 175.214 174.900 -0.186 0.000 0.977 16 G CA 0.762 45.760 45.100 -0.171 0.000 0.641 16 G HN 0.486 nan 8.290 nan 0.000 0.533 17 T N -3.842 110.620 114.554 -0.152 0.000 2.919 17 T HA 0.767 5.117 4.350 -0.000 0.000 0.282 17 T C 0.782 175.353 174.700 -0.216 0.000 1.020 17 T CA -0.090 61.930 62.100 -0.134 0.000 0.994 17 T CB 2.027 70.890 68.868 -0.008 0.000 1.180 17 T HN 0.143 nan 8.240 nan 0.000 0.566 18 Y N 0.229 120.557 120.300 0.047 0.000 2.624 18 Y HA 0.516 5.066 4.550 -0.000 0.000 0.260 18 Y C 1.963 177.910 175.900 0.077 0.000 1.090 18 Y CA 0.486 58.619 58.100 0.056 0.000 1.347 18 Y CB -0.308 38.177 38.460 0.041 0.000 1.349 18 Y HN 1.253 nan 8.280 nan 0.000 0.502 19 G N 0.942 109.893 108.800 0.251 0.000 2.693 19 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.226 19 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.226 19 G C 0.587 175.590 174.900 0.173 0.000 1.354 19 G CA 0.306 45.520 45.100 0.190 0.000 0.873 19 G HN 0.365 nan 8.290 nan 0.000 0.562 20 K N -1.057 119.449 120.400 0.176 0.000 2.031 20 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 20 K C 1.627 178.229 176.600 0.003 0.000 1.049 20 K CA 1.745 58.057 56.287 0.042 0.000 0.939 20 K CB -0.190 32.268 32.500 -0.069 0.000 0.717 20 K HN 0.496 nan 8.250 nan 0.000 0.438 21 Y N 1.139 121.469 120.300 0.049 0.000 2.685 21 Y HA 0.142 4.692 4.550 0.000 0.000 0.365 21 Y C -0.217 175.722 175.900 0.065 0.000 1.113 21 Y CA -0.078 58.050 58.100 0.047 0.000 1.470 21 Y CB -0.164 38.321 38.460 0.041 0.000 1.361 21 Y HN 0.062 nan 8.280 nan 0.000 0.490 22 R N 0.314 120.914 120.500 0.167 0.000 2.560 22 R HA 0.374 4.714 4.340 -0.000 0.000 0.267 22 R C -3.471 172.868 176.300 0.064 0.000 1.150 22 R CA -1.980 54.218 56.100 0.163 0.000 0.997 22 R CB 0.839 31.310 30.300 0.284 0.000 1.250 22 R HN -0.241 nan 8.270 nan 0.000 0.433 23 P HA 0.157 nan 4.420 nan 0.000 0.263 23 P C -0.628 176.555 177.300 -0.195 0.000 1.276 23 P CA -0.192 62.869 63.100 -0.066 0.000 0.986 23 P CB 0.537 32.212 31.700 -0.042 0.000 1.105 24 R N 3.150 123.533 120.500 -0.195 0.000 2.542 24 R HA 0.473 4.813 4.340 -0.000 0.000 0.227 24 R C 0.514 176.698 176.300 -0.193 0.000 1.257 24 R CA -0.106 55.822 56.100 -0.287 0.000 1.053 24 R CB 0.521 30.717 30.300 -0.173 0.000 1.463 24 R HN 0.206 nan 8.270 nan 0.000 0.550 25 K N 0.000 120.307 120.400 -0.156 0.000 2.780 25 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 25 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 25 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543