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 2ow8_1_v 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 0.000 174.892 174.900 -0.014 0.000 0.946 2 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 3 K N 0.015 120.392 120.400 -0.037 0.000 2.021 3 K HA 0.151 4.471 4.320 0.000 0.000 0.205 3 K C 2.325 178.891 176.600 -0.057 0.000 1.047 3 K CA 1.884 58.133 56.287 -0.064 0.000 0.943 3 K CB -0.559 31.870 32.500 -0.119 0.000 0.725 3 K HN 0.581 nan 8.250 nan 0.000 0.439 4 G N 0.126 108.892 108.800 -0.056 0.000 3.026 4 G HA2 -0.038 3.922 3.960 0.000 0.000 0.208 4 G HA3 -0.038 3.922 3.960 0.000 0.000 0.208 4 G C -0.537 174.363 174.900 0.001 0.000 1.169 4 G CA -0.047 45.033 45.100 -0.033 0.000 0.788 4 G HN 0.215 nan 8.290 nan 0.000 0.533 5 D N -1.000 119.405 120.400 0.007 0.000 2.217 5 D HA 0.512 5.152 4.640 0.000 0.000 0.248 5 D C 0.690 177.016 176.300 0.042 0.000 1.008 5 D CA -0.532 53.481 54.000 0.022 0.000 0.914 5 D CB 1.808 42.618 40.800 0.017 0.000 1.182 5 D HN -0.029 nan 8.370 nan 0.000 0.451 6 R N 0.497 121.025 120.500 0.047 0.000 2.745 6 R HA 0.438 4.778 4.340 0.000 0.000 0.214 6 R C 0.069 176.435 176.300 0.110 0.000 1.456 6 R CA -0.484 55.656 56.100 0.066 0.000 0.974 6 R CB 0.453 30.773 30.300 0.033 0.000 2.210 6 R HN 0.445 nan 8.270 nan 0.000 0.520 7 R N -0.813 119.789 120.500 0.169 0.000 4.000 7 R HA -0.210 4.130 4.340 0.000 0.000 0.348 7 R C -0.296 176.197 176.300 0.321 0.000 1.204 7 R CA 1.388 57.734 56.100 0.411 0.000 0.987 7 R CB -1.995 28.478 30.300 0.288 0.000 1.446 7 R HN 0.869 nan 8.270 nan 0.000 0.555 8 T N -5.138 109.545 114.554 0.216 0.000 2.570 8 T HA 0.566 4.916 4.350 0.000 0.000 0.239 8 T C 0.511 175.279 174.700 0.113 0.000 0.829 8 T CA -0.908 61.256 62.100 0.108 0.000 1.264 8 T CB 0.830 69.733 68.868 0.059 0.000 1.546 8 T HN -0.063 nan 8.240 nan 0.000 0.465 9 R N 0.030 120.572 120.500 0.070 0.000 2.383 9 R HA 0.334 4.674 4.340 0.000 0.000 0.205 9 R C 2.342 178.688 176.300 0.077 0.000 0.875 9 R CA 0.216 56.355 56.100 0.066 0.000 1.039 9 R CB -0.272 30.050 30.300 0.037 0.000 1.267 9 R HN 0.629 nan 8.270 nan 0.000 0.635 10 R N 0.213 120.755 120.500 0.069 0.000 2.397 10 R HA 0.043 4.383 4.340 0.000 0.000 0.213 10 R C 1.062 177.424 176.300 0.104 0.000 1.102 10 R CA 1.601 57.749 56.100 0.080 0.000 1.040 10 R CB -0.285 30.043 30.300 0.046 0.000 0.844 10 R HN 0.248 nan 8.270 nan 0.000 0.478 11 G N 0.981 109.844 108.800 0.105 0.000 2.881 11 G HA2 -0.029 3.931 3.960 0.000 0.000 0.198 11 G HA3 -0.029 3.931 3.960 0.000 0.000 0.198 11 G C 1.133 176.112 174.900 0.132 0.000 1.081 11 G CA -0.409 44.762 45.100 0.118 0.000 0.787 11 G HN -0.010 nan 8.290 nan 0.000 0.622 12 K N 0.605 121.068 120.400 0.105 0.000 2.360 12 K HA 0.081 4.401 4.320 0.000 0.000 0.201 12 K C 2.069 178.717 176.600 0.080 0.000 1.046 12 K CA 0.556 56.895 56.287 0.087 0.000 0.940 12 K CB -0.149 32.399 32.500 0.081 0.000 0.748 12 K HN 0.389 nan 8.250 nan 0.000 0.465 13 I N -1.829 118.802 120.570 0.102 0.000 2.339 13 I HA -0.159 4.011 4.170 0.000 0.000 0.245 13 I C 1.472 177.638 176.117 0.081 0.000 1.096 13 I CA 0.651 62.001 61.300 0.083 0.000 1.408 13 I CB -0.026 38.038 38.000 0.105 0.000 1.092 13 I HN 0.136 nan 8.210 nan 0.000 0.423 14 W N 1.098 122.407 121.300 0.016 0.000 3.405 14 W HA 0.109 4.769 4.660 0.000 0.000 0.300 14 W C 2.326 178.855 176.519 0.017 0.000 1.286 14 W CA 0.263 57.617 57.345 0.015 0.000 1.762 14 W CB 0.240 29.707 29.460 0.012 0.000 1.087 14 W HN -0.024 nan 8.180 nan 0.000 0.703 15 R N -0.928 119.672 120.500 0.166 0.000 2.411 15 R HA 0.328 4.668 4.340 0.000 0.000 0.176 15 R C 0.372 176.709 176.300 0.061 0.000 1.072 15 R CA 0.966 57.138 56.100 0.119 0.000 1.132 15 R CB 0.300 30.668 30.300 0.113 0.000 1.203 15 R HN -0.142 nan 8.270 nan 0.000 0.537 16 G N 1.680 110.519 108.800 0.064 0.000 2.698 16 G HA2 -0.120 3.840 3.960 0.000 0.000 0.360 16 G HA3 -0.120 3.840 3.960 0.000 0.000 0.360 16 G C -0.644 174.316 174.900 0.100 0.000 1.005 16 G CA -0.003 45.141 45.100 0.074 0.000 1.293 16 G HN 0.477 nan 8.290 nan 0.000 0.590 17 T N -1.085 113.546 114.554 0.127 0.000 3.348 17 T HA 0.532 4.882 4.350 0.000 0.000 0.328 17 T C 0.619 175.427 174.700 0.179 0.000 0.913 17 T CA -0.594 61.584 62.100 0.130 0.000 1.043 17 T CB 1.045 69.945 68.868 0.054 0.000 1.021 17 T HN 0.334 nan 8.240 nan 0.000 0.461 18 Y N 3.761 124.060 120.300 -0.002 0.000 2.181 18 Y HA 0.329 4.879 4.550 0.000 0.000 0.253 18 Y C 2.229 178.134 175.900 0.008 0.000 1.066 18 Y CA 1.693 59.800 58.100 0.012 0.000 1.060 18 Y CB -0.951 37.514 38.460 0.009 0.000 1.002 18 Y HN 1.327 nan 8.280 nan 0.000 0.475 19 G N -0.420 108.491 108.800 0.185 0.000 2.749 19 G HA2 -0.394 3.566 3.960 0.000 0.000 0.242 19 G HA3 -0.394 3.566 3.960 0.000 0.000 0.242 19 G C 0.805 175.766 174.900 0.102 0.000 1.364 19 G CA 0.272 45.406 45.100 0.056 0.000 0.888 19 G HN 0.488 nan 8.290 nan 0.000 0.566 20 K N -0.521 119.932 120.400 0.089 0.000 2.519 20 K HA 0.013 4.333 4.320 0.000 0.000 0.196 20 K C 1.017 177.893 176.600 0.460 0.000 1.041 20 K CA 1.339 57.768 56.287 0.236 0.000 0.954 20 K CB -0.224 32.429 32.500 0.255 0.000 0.774 20 K HN 0.601 nan 8.250 nan 0.000 0.480 21 Y N -0.576 119.731 120.300 0.011 0.000 2.708 21 Y HA 0.230 4.780 4.550 0.000 0.000 0.287 21 Y C 0.835 176.705 175.900 -0.050 0.000 1.145 21 Y CA -0.676 57.417 58.100 -0.012 0.000 1.249 21 Y CB 0.588 39.045 38.460 -0.005 0.000 1.152 21 Y HN -0.004 nan 8.280 nan 0.000 0.532 22 R N -1.337 119.212 120.500 0.081 0.000 2.435 22 R HA 0.071 4.411 4.340 0.000 0.000 0.276 22 R C -1.723 174.532 176.300 -0.075 0.000 0.866 22 R CA -0.235 55.813 56.100 -0.086 0.000 1.085 22 R CB -0.226 29.891 30.300 -0.306 0.000 1.751 22 R HN 0.204 nan 8.270 nan 0.000 0.463 23 P HA 0.139 nan 4.420 nan 0.000 0.262 23 P C 0.281 177.592 177.300 0.019 0.000 1.339 23 P CA 0.476 63.606 63.100 0.049 0.000 0.706 23 P CB 0.711 32.455 31.700 0.072 0.000 1.424 24 R N -2.475 118.040 120.500 0.024 0.000 5.688 24 R HA 0.202 4.542 4.340 0.000 0.000 0.079 24 R C 0.217 176.525 176.300 0.012 0.000 0.720 24 R CA -0.340 55.767 56.100 0.012 0.000 0.966 24 R CB -0.181 30.127 30.300 0.013 0.000 1.103 24 R HN 0.080 nan 8.270 nan 0.000 0.388 25 K N 0.000 120.410 120.400 0.016 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.296 56.287 0.014 0.000 0.838 25 K CB 0.000 32.507 32.500 0.012 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543