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 1wav_1_J DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.817 175.800 0.028 0.000 0.967 1 F CA 0.000 58.012 58.000 0.020 0.000 1.383 1 F CB 0.000 39.015 39.000 0.024 0.000 1.145 2 V N 1.749 121.344 119.914 -0.530 0.000 3.387 2 V HA 0.134 4.269 4.120 0.026 0.000 0.353 2 V C 1.380 177.447 176.094 -0.044 0.000 1.193 2 V CA 0.804 62.950 62.300 -0.257 0.000 1.379 2 V CB -1.108 30.545 31.823 -0.283 0.000 1.157 2 V HN 0.809 nan 8.190 nan 0.000 0.431 3 N N 2.268 121.055 118.700 0.145 0.000 2.037 3 N HA -0.246 4.510 4.740 0.026 0.000 0.196 3 N C 1.610 177.217 175.510 0.163 0.000 1.034 3 N CA 2.243 55.443 53.050 0.249 0.000 0.861 3 N CB -0.182 38.455 38.487 0.249 0.000 1.039 3 N HN 0.760 nan 8.380 nan 0.000 0.427 4 Q N -1.984 117.898 119.800 0.136 0.000 2.225 4 Q HA 0.099 4.454 4.340 0.026 0.000 0.259 4 Q C -0.119 175.969 176.000 0.147 0.000 0.872 4 Q CA -0.116 55.761 55.803 0.122 0.000 1.042 4 Q CB 0.519 29.317 28.738 0.101 0.000 1.142 4 Q HN 0.517 nan 8.270 nan 0.000 0.463 5 H N -1.283 117.810 119.070 0.039 0.000 2.986 5 H HA 0.194 4.764 4.556 0.022 0.000 0.267 5 H C 0.888 176.221 175.328 0.008 0.000 1.072 5 H CA 0.234 56.296 56.048 0.024 0.000 1.202 5 H CB 0.687 30.446 29.762 -0.004 0.000 1.535 5 H HN 0.197 nan 8.280 nan 0.000 0.522 6 L N -0.530 120.687 121.223 -0.009 0.000 2.575 6 L HA 0.146 4.502 4.340 0.026 0.000 0.228 6 L C 2.211 179.125 176.870 0.074 0.000 1.075 6 L CA 0.597 55.432 54.840 -0.008 0.000 0.867 6 L CB -0.344 41.767 42.059 0.086 0.000 1.097 6 L HN 0.497 nan 8.230 nan 0.000 0.485 7 C N -0.527 118.825 119.300 0.087 0.000 2.489 7 C HA 0.017 4.493 4.460 0.026 0.000 0.279 7 C C 2.759 177.773 174.990 0.040 0.000 1.266 7 C CA 0.925 60.005 59.018 0.103 0.000 1.707 7 C CB -1.231 26.557 27.740 0.080 0.000 2.059 7 C HN 0.603 nan 8.230 nan 0.000 0.481 8 G N 0.173 108.964 108.800 -0.015 0.000 2.559 8 G HA2 -0.106 3.869 3.960 0.026 0.000 0.216 8 G HA3 -0.106 3.869 3.960 0.026 0.000 0.216 8 G C 1.741 176.516 174.900 -0.209 0.000 1.126 8 G CA 1.234 46.284 45.100 -0.083 0.000 0.778 8 G HN 0.734 nan 8.290 nan 0.000 0.543 9 S N -0.325 115.230 115.700 -0.242 0.000 2.414 9 S HA -0.036 4.449 4.470 0.026 0.000 0.227 9 S C 1.940 176.339 174.600 -0.336 0.000 1.022 9 S CA 0.674 58.679 58.200 -0.326 0.000 0.958 9 S CB -0.440 62.521 63.200 -0.399 0.000 0.797 9 S HN 0.460 nan 8.310 nan 0.000 0.493 10 H N 1.176 120.170 119.070 -0.127 0.000 2.372 10 H HA 0.210 4.779 4.556 0.021 0.000 0.301 10 H C 2.219 177.460 175.328 -0.146 0.000 1.065 10 H CA 1.045 57.027 56.048 -0.109 0.000 1.364 10 H CB -0.443 29.275 29.762 -0.074 0.000 1.406 10 H HN 0.280 nan 8.280 nan 0.000 0.521 11 L N 0.406 121.587 121.223 -0.069 0.000 2.012 11 L HA -0.187 4.169 4.340 0.026 0.000 0.210 11 L C 2.509 179.178 176.870 -0.335 0.000 1.073 11 L CA 1.085 55.820 54.840 -0.174 0.000 0.748 11 L CB -0.340 41.628 42.059 -0.151 0.000 0.891 11 L HN 0.052 nan 8.230 nan 0.000 0.431 12 V N 0.059 119.703 119.914 -0.450 0.000 2.287 12 V HA -0.342 3.793 4.120 0.026 0.000 0.248 12 V C 2.474 178.386 176.094 -0.305 0.000 1.053 12 V CA 2.207 64.222 62.300 -0.475 0.000 1.027 12 V CB -0.429 31.148 31.823 -0.411 0.000 0.646 12 V HN 0.556 nan 8.190 nan 0.000 0.447 13 E N -0.286 119.798 120.200 -0.193 0.000 2.160 13 E HA -0.222 4.144 4.350 0.026 0.000 0.195 13 E C 1.987 178.549 176.600 -0.065 0.000 0.991 13 E CA 1.452 57.798 56.400 -0.091 0.000 0.810 13 E CB -0.135 29.515 29.700 -0.083 0.000 0.742 13 E HN 0.610 nan 8.360 nan 0.000 0.466 14 A N -0.013 122.719 122.820 -0.147 0.000 2.115 14 A HA 0.135 4.470 4.320 0.026 0.000 0.211 14 A C 1.932 179.363 177.584 -0.255 0.000 1.169 14 A CA -0.111 51.839 52.037 -0.145 0.000 0.787 14 A CB -0.036 18.895 19.000 -0.117 0.000 0.858 14 A HN 0.245 nan 8.150 nan 0.000 0.474 15 L N -1.725 119.215 121.223 -0.471 0.000 2.156 15 L HA -0.114 4.241 4.340 0.026 0.000 0.208 15 L C 2.426 178.878 176.870 -0.696 0.000 1.095 15 L CA 1.258 55.682 54.840 -0.694 0.000 0.770 15 L CB -0.393 40.971 42.059 -1.159 0.000 0.914 15 L HN 0.634 nan 8.230 nan 0.000 0.439 16 Y N 0.114 120.029 120.300 -0.642 0.000 2.224 16 Y HA -0.253 4.313 4.550 0.027 0.000 0.289 16 Y C 2.123 177.989 175.900 -0.057 0.000 1.146 16 Y CA 1.448 59.464 58.100 -0.140 0.000 1.182 16 Y CB 0.034 38.506 38.460 0.019 0.000 0.983 16 Y HN 0.006 nan 8.280 nan 0.000 0.524 17 L N -0.427 120.687 121.223 -0.181 0.000 2.109 17 L HA -0.085 4.270 4.340 0.026 0.000 0.207 17 L C 2.370 179.143 176.870 -0.161 0.000 1.086 17 L CA 1.615 56.361 54.840 -0.156 0.000 0.760 17 L CB -0.816 41.222 42.059 -0.035 0.000 0.910 17 L HN 0.361 nan 8.230 nan 0.000 0.437 18 V N -6.394 113.430 119.914 -0.150 0.000 3.647 18 V HA 0.042 4.177 4.120 0.026 0.000 0.279 18 V C 1.754 177.795 176.094 -0.088 0.000 1.314 18 V CA 0.317 62.554 62.300 -0.106 0.000 1.125 18 V CB -0.674 31.098 31.823 -0.086 0.000 0.907 18 V HN 0.352 nan 8.190 nan 0.000 0.434 19 C N 0.554 119.791 119.300 -0.104 0.000 2.568 19 C HA 0.643 5.118 4.460 0.026 0.000 0.284 19 C C 2.024 176.963 174.990 -0.085 0.000 1.338 19 C CA 0.898 59.892 59.018 -0.041 0.000 1.724 19 C CB -0.635 27.142 27.740 0.062 0.000 2.131 19 C HN 1.014 nan 8.230 nan 0.000 0.513 20 G N 1.593 110.270 108.800 -0.204 0.000 2.539 20 G HA2 -0.328 3.648 3.960 0.026 0.000 0.256 20 G HA3 -0.328 3.648 3.960 0.026 0.000 0.256 20 G C 0.735 175.547 174.900 -0.146 0.000 1.233 20 G CA 0.784 45.740 45.100 -0.241 0.000 0.936 20 G HN 0.641 nan 8.290 nan 0.000 0.571 21 E N 0.761 120.911 120.200 -0.082 0.000 2.197 21 E HA -0.355 4.011 4.350 0.026 0.000 0.205 21 E C 2.295 178.894 176.600 -0.003 0.000 1.029 21 E CA 2.290 58.674 56.400 -0.026 0.000 0.828 21 E CB -0.401 29.291 29.700 -0.014 0.000 0.737 21 E HN 0.856 nan 8.360 nan 0.000 0.464 22 R N 1.397 121.897 120.500 0.001 0.000 2.055 22 R HA 0.166 4.521 4.340 0.026 0.000 0.228 22 R C 1.093 177.419 176.300 0.043 0.000 1.143 22 R CA 0.950 57.064 56.100 0.024 0.000 0.945 22 R CB -0.662 29.656 30.300 0.029 0.000 0.841 22 R HN 0.275 nan 8.270 nan 0.000 0.429 23 G N 0.645 109.492 108.800 0.079 0.000 2.484 23 G HA2 0.135 4.111 3.960 0.026 0.000 0.685 23 G HA3 0.135 4.111 3.960 0.026 0.000 0.685 23 G C -0.722 174.295 174.900 0.194 0.000 1.294 23 G CA -0.438 44.727 45.100 0.108 0.000 0.879 23 G HN 0.407 nan 8.290 nan 0.000 0.646 24 F N -1.092 118.911 119.950 0.087 0.000 2.764 24 F HA 0.942 5.484 4.527 0.026 0.000 0.347 24 F C -0.404 175.521 175.800 0.209 0.000 1.151 24 F CA -2.602 55.463 58.000 0.109 0.000 1.021 24 F CB 1.224 40.227 39.000 0.003 0.000 1.438 24 F HN 0.951 nan 8.300 nan 0.000 0.516 25 F N 0.644 120.714 119.950 0.200 0.000 2.496 25 F HA 0.557 5.100 4.527 0.027 0.000 0.341 25 F C -1.884 174.086 175.800 0.283 0.000 1.134 25 F CA -1.366 56.697 58.000 0.106 0.000 0.968 25 F CB 0.861 39.906 39.000 0.075 0.000 1.205 25 F HN 0.582 nan 8.300 nan 0.000 0.436 26 Y N 3.936 124.354 120.300 0.196 0.000 2.841 26 Y HA 0.487 5.053 4.550 0.026 0.000 0.329 26 Y C -0.414 175.576 175.900 0.150 0.000 1.062 26 Y CA -0.799 57.405 58.100 0.174 0.000 1.281 26 Y CB 0.544 39.157 38.460 0.254 0.000 1.147 26 Y HN 0.834 nan 8.280 nan 0.000 0.521 27 T N 7.059 121.495 114.554 -0.197 0.000 2.824 27 T HA 0.358 4.723 4.350 0.026 0.000 0.280 27 T C -1.603 172.842 174.700 -0.424 0.000 0.995 27 T CA -2.051 59.888 62.100 -0.268 0.000 1.009 27 T CB 1.323 70.176 68.868 -0.025 0.000 0.955 27 T HN 0.389 nan 8.240 nan 0.000 0.452 28 P HA -0.076 nan 4.420 nan 0.000 0.212 28 P C 1.359 178.592 177.300 -0.111 0.000 1.180 28 P CA 1.270 64.211 63.100 -0.264 0.000 0.906 28 P CB 0.055 31.674 31.700 -0.135 0.000 0.782 29 K N 0.149 120.510 120.400 -0.065 0.000 2.020 29 K HA -0.015 4.320 4.320 0.026 0.000 0.212 29 K C 0.899 177.500 176.600 0.001 0.000 1.050 29 K CA 1.741 58.015 56.287 -0.021 0.000 0.929 29 K CB -0.755 31.736 32.500 -0.014 0.000 0.714 29 K HN 0.219 nan 8.250 nan 0.000 0.443 30 A N 0.000 122.830 122.820 0.017 0.000 2.254 30 A HA 0.000 4.335 4.320 0.026 0.000 0.244 30 A CA 0.000 52.073 52.037 0.060 0.000 0.836 30 A CB 0.000 19.022 19.000 0.037 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486