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 2vqf_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRKK 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 0.000 174.791 174.900 -0.182 0.000 0.946 2 G CA 0.000 45.023 45.100 -0.128 0.000 0.502 3 K N 0.026 120.281 120.400 -0.242 0.000 2.444 3 K HA -0.068 4.252 4.320 0.000 0.000 0.200 3 K C 2.092 178.341 176.600 -0.585 0.000 1.045 3 K CA 1.360 57.408 56.287 -0.398 0.000 0.934 3 K CB -0.138 31.993 32.500 -0.615 0.000 0.756 3 K HN 0.426 nan 8.250 nan 0.000 0.477 4 G N 0.554 109.083 108.800 -0.452 0.000 2.744 4 G HA2 -0.124 3.836 3.960 0.000 0.000 0.211 4 G HA3 -0.124 3.836 3.960 0.000 0.000 0.211 4 G C 0.108 174.866 174.900 -0.237 0.000 1.146 4 G CA -0.248 44.604 45.100 -0.413 0.000 0.787 4 G HN 0.130 nan 8.290 nan 0.000 0.534 5 D N 0.516 120.803 120.400 -0.189 0.000 2.342 5 D HA 0.144 4.784 4.640 0.000 0.000 0.260 5 D C 1.508 177.732 176.300 -0.127 0.000 1.278 5 D CA -0.177 53.735 54.000 -0.147 0.000 0.910 5 D CB 0.662 41.374 40.800 -0.145 0.000 1.079 5 D HN 0.079 nan 8.370 nan 0.000 0.496 6 R N 2.531 122.971 120.500 -0.101 0.000 2.120 6 R HA -0.019 4.321 4.340 0.000 0.000 0.234 6 R C 0.858 177.086 176.300 -0.120 0.000 1.123 6 R CA 0.871 56.936 56.100 -0.059 0.000 0.975 6 R CB 0.298 30.583 30.300 -0.024 0.000 0.866 6 R HN 0.286 nan 8.270 nan 0.000 0.446 7 R N 1.129 121.478 120.500 -0.252 0.000 4.394 7 R HA 0.064 4.404 4.340 0.000 0.000 0.257 7 R C -0.427 175.405 176.300 -0.780 0.000 1.727 7 R CA 0.255 55.983 56.100 -0.620 0.000 1.497 7 R CB 0.318 30.256 30.300 -0.603 0.000 1.406 7 R HN 0.218 nan 8.270 nan 0.000 0.745 8 T N -4.616 109.719 114.554 -0.364 0.000 2.762 8 T HA 0.248 4.598 4.350 0.000 0.000 0.301 8 T C 0.775 175.477 174.700 0.005 0.000 1.299 8 T CA -1.029 60.968 62.100 -0.172 0.000 1.005 8 T CB 2.394 71.183 68.868 -0.131 0.000 1.377 8 T HN 0.104 nan 8.240 nan 0.000 0.504 9 R N 0.191 120.721 120.500 0.049 0.000 2.075 9 R HA 0.017 4.357 4.340 0.000 0.000 0.230 9 R C 2.509 178.831 176.300 0.037 0.000 1.140 9 R CA 1.346 57.485 56.100 0.064 0.000 0.928 9 R CB -0.241 30.095 30.300 0.060 0.000 0.834 9 R HN 0.655 nan 8.270 nan 0.000 0.429 10 R N -0.570 119.943 120.500 0.023 0.000 2.083 10 R HA -0.111 4.229 4.340 0.000 0.000 0.237 10 R C 2.358 178.692 176.300 0.057 0.000 1.137 10 R CA 1.436 57.557 56.100 0.035 0.000 0.951 10 R CB -0.722 29.583 30.300 0.008 0.000 0.851 10 R HN 0.458 nan 8.270 nan 0.000 0.434 11 G N 0.823 109.626 108.800 0.006 0.000 2.499 11 G HA2 -0.292 3.668 3.960 0.000 0.000 0.221 11 G HA3 -0.292 3.668 3.960 0.000 0.000 0.221 11 G C 1.368 176.322 174.900 0.090 0.000 1.109 11 G CA 0.935 46.041 45.100 0.011 0.000 0.749 11 G HN 0.178 nan 8.290 nan 0.000 0.568 12 K N -0.047 120.390 120.400 0.063 0.000 2.121 12 K HA 0.305 4.625 4.320 0.000 0.000 0.203 12 K C 2.440 179.038 176.600 -0.002 0.000 1.041 12 K CA 0.126 56.434 56.287 0.034 0.000 0.969 12 K CB -0.327 32.180 32.500 0.011 0.000 0.799 12 K HN 0.283 nan 8.250 nan 0.000 0.456 13 I N -0.533 120.034 120.570 -0.006 0.000 2.087 13 I HA -0.341 3.829 4.170 0.000 0.000 0.240 13 I C 2.084 178.218 176.117 0.029 0.000 1.054 13 I CA 1.828 63.110 61.300 -0.030 0.000 1.311 13 I CB -0.474 37.535 38.000 0.014 0.000 1.024 13 I HN 0.319 nan 8.210 nan 0.000 0.402 14 W N 2.001 123.262 121.300 -0.066 0.000 2.318 14 W HA -0.263 4.397 4.660 -0.000 0.000 0.313 14 W C 2.505 178.994 176.519 -0.050 0.000 1.221 14 W CA 1.550 58.865 57.345 -0.049 0.000 1.266 14 W CB -0.152 29.285 29.460 -0.040 0.000 1.150 14 W HN -0.101 nan 8.180 nan 0.000 0.496 15 R N 0.162 120.813 120.500 0.252 0.000 2.328 15 R HA 0.139 4.479 4.340 0.000 0.000 0.200 15 R C 1.843 178.099 176.300 -0.074 0.000 0.983 15 R CA 0.972 57.123 56.100 0.085 0.000 1.062 15 R CB -0.712 29.718 30.300 0.216 0.000 0.956 15 R HN 0.291 nan 8.270 nan 0.000 0.479 16 G N -0.294 108.435 108.800 -0.119 0.000 2.238 16 G HA2 -0.409 3.551 3.960 0.000 0.000 0.270 16 G HA3 -0.409 3.551 3.960 0.000 0.000 0.270 16 G C 0.521 175.316 174.900 -0.174 0.000 0.977 16 G CA 1.191 46.201 45.100 -0.150 0.000 0.639 16 G HN 0.558 nan 8.290 nan 0.000 0.544 17 T N -2.464 112.015 114.554 -0.124 0.000 2.771 17 T HA 0.652 5.002 4.350 0.000 0.000 0.290 17 T C 0.098 174.638 174.700 -0.267 0.000 1.005 17 T CA -0.076 61.972 62.100 -0.088 0.000 0.944 17 T CB 1.576 70.459 68.868 0.025 0.000 1.147 17 T HN 0.421 nan 8.240 nan 0.000 0.534 18 Y N -1.573 118.755 120.300 0.048 0.000 2.634 18 Y HA 0.698 5.248 4.550 0.000 0.000 0.340 18 Y C 0.801 176.734 175.900 0.056 0.000 1.058 18 Y CA -0.158 57.971 58.100 0.049 0.000 1.081 18 Y CB 2.456 40.935 38.460 0.030 0.000 1.295 18 Y HN 1.280 nan 8.280 nan 0.000 0.487 19 G N 0.394 109.341 108.800 0.245 0.000 2.345 19 G HA2 0.034 3.994 3.960 0.000 0.000 0.285 19 G HA3 0.034 3.994 3.960 0.000 0.000 0.285 19 G C -0.269 174.683 174.900 0.086 0.000 1.297 19 G CA -0.433 44.756 45.100 0.147 0.000 0.875 19 G HN 0.572 nan 8.290 nan 0.000 0.506 20 K N -0.944 119.460 120.400 0.006 0.000 2.032 20 K HA -0.180 4.140 4.320 0.000 0.000 0.218 20 K C 2.014 178.475 176.600 -0.230 0.000 1.054 20 K CA 2.605 58.785 56.287 -0.179 0.000 0.941 20 K CB -0.394 31.885 32.500 -0.367 0.000 0.720 20 K HN 0.481 nan 8.250 nan 0.000 0.449 21 Y N -0.448 119.878 120.300 0.042 0.000 2.632 21 Y HA 0.037 4.587 4.550 0.000 0.000 0.301 21 Y C 0.797 176.722 175.900 0.042 0.000 1.172 21 Y CA 0.395 58.517 58.100 0.035 0.000 1.328 21 Y CB 0.254 38.728 38.460 0.024 0.000 1.016 21 Y HN 0.010 nan 8.280 nan 0.000 0.529 22 R N 0.743 121.341 120.500 0.164 0.000 2.850 22 R HA 0.274 4.614 4.340 0.000 0.000 0.266 22 R C -3.364 173.069 176.300 0.222 0.000 1.782 22 R CA -1.736 54.454 56.100 0.150 0.000 1.310 22 R CB 0.915 31.264 30.300 0.082 0.000 1.337 22 R HN -0.084 nan 8.270 nan 0.000 0.546 23 P HA 0.171 nan 4.420 nan 0.000 0.274 23 P C -0.339 177.063 177.300 0.171 0.000 1.231 23 P CA -0.298 62.880 63.100 0.131 0.000 0.790 23 P CB 0.684 32.416 31.700 0.055 0.000 0.951 24 R N 1.968 122.477 120.500 0.015 0.000 2.535 24 R HA 0.088 4.428 4.340 0.000 0.000 0.233 24 R C -0.135 176.132 176.300 -0.056 0.000 1.202 24 R CA 0.044 56.046 56.100 -0.163 0.000 1.205 24 R CB -0.421 29.650 30.300 -0.383 0.000 1.153 24 R HN 0.362 nan 8.270 nan 0.000 0.512 25 K N -2.125 118.283 120.400 0.014 0.000 6.672 25 K HA -0.134 4.186 4.320 0.000 0.000 0.968 25 K C -0.455 176.142 176.600 -0.004 0.000 2.519 25 K CA 1.017 57.311 56.287 0.013 0.000 1.305 25 K CB -1.014 31.491 32.500 0.008 0.000 2.369 25 K HN 0.258 nan 8.250 nan 0.000 0.287 26 K N 0.000 120.399 120.400 -0.002 0.000 0.000 26 K HA 0.000 4.320 4.320 0.000 0.000 0.000 26 K CA 0.000 nan 56.287 nan 0.000 0.000 26 K CB 0.000 nan 32.500 nan 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000