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 3pis_1_D DATA FIRST_RESID 2 DATA SEQUENCE cPHTYKPVcG ANGEVYDNEc FLNKAGIEPA ESWETcRGH 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 c HA 0.000 nan 4.570 nan 0.000 0.325 2 c C 0.000 173.906 174.090 -0.306 0.000 1.270 2 c CA 0.000 56.066 56.329 -0.438 0.000 1.963 2 c CB 0.000 41.837 42.510 -1.122 0.000 2.134 3 P HA 0.269 nan 4.420 nan 0.000 0.276 3 P C -0.561 176.731 177.300 -0.013 0.000 1.230 3 P CA 0.263 63.344 63.100 -0.033 0.000 0.776 3 P CB 0.417 32.100 31.700 -0.028 0.000 0.888 4 H N -0.221 118.924 119.070 0.125 0.000 2.749 4 H HA 0.145 4.692 4.556 -0.015 0.000 0.306 4 H C 0.568 176.036 175.328 0.234 0.000 1.091 4 H CA 0.288 56.497 56.048 0.268 0.000 1.180 4 H CB -0.728 29.170 29.762 0.227 0.000 1.349 4 H HN 0.313 nan 8.280 nan 0.000 0.570 5 T N -0.075 114.626 114.554 0.244 0.000 2.766 5 T HA 0.004 4.344 4.350 -0.017 0.000 0.295 5 T C -0.481 174.409 174.700 0.316 0.000 1.024 5 T CA -0.024 62.209 62.100 0.221 0.000 1.018 5 T CB 0.711 69.661 68.868 0.136 0.000 1.002 5 T HN 0.258 nan 8.240 nan 0.000 0.532 6 Y N 0.822 121.191 120.300 0.115 0.000 2.447 6 Y HA 0.498 5.038 4.550 -0.016 0.000 0.325 6 Y C -0.071 175.890 175.900 0.101 0.000 0.976 6 Y CA -0.982 57.187 58.100 0.114 0.000 1.280 6 Y CB 0.003 38.519 38.460 0.092 0.000 1.104 6 Y HN 0.612 nan 8.280 nan 0.000 0.486 7 K N 6.008 126.325 120.400 -0.138 0.000 2.895 7 K HA 0.490 4.800 4.320 -0.017 0.000 0.191 7 K C -3.265 173.248 176.600 -0.145 0.000 1.117 7 K CA -1.725 54.485 56.287 -0.130 0.000 0.988 7 K CB -0.125 32.370 32.500 -0.009 0.000 1.181 7 K HN 0.398 nan 8.250 nan 0.000 0.598 8 P HA 0.089 nan 4.420 nan 0.000 0.263 8 P C 0.050 177.483 177.300 0.221 0.000 1.175 8 P CA -0.127 62.922 63.100 -0.085 0.000 0.761 8 P CB 1.024 32.640 31.700 -0.140 0.000 0.794 9 V N 0.849 120.846 119.914 0.137 0.000 2.876 9 V HA 0.547 4.657 4.120 -0.017 0.000 0.312 9 V C -0.724 175.192 176.094 -0.297 0.000 1.085 9 V CA -1.076 61.177 62.300 -0.079 0.000 0.945 9 V CB 1.776 33.571 31.823 -0.046 0.000 1.017 9 V HN 0.718 nan 8.190 nan 0.000 0.428 10 c N 3.750 121.874 118.600 -0.794 0.000 2.307 10 c HA 0.873 5.433 4.570 -0.017 0.000 0.340 10 c C 0.985 174.908 174.090 -0.278 0.000 1.275 10 c CA 0.599 56.535 56.329 -0.654 0.000 1.811 10 c CB -0.432 41.397 42.510 -1.136 0.000 2.372 10 c HN 1.474 nan 8.230 nan 0.000 0.531 11 G N 3.758 112.536 108.800 -0.037 0.000 2.425 11 G HA2 0.503 4.453 3.960 -0.017 0.000 0.302 11 G HA3 0.503 4.453 3.960 -0.017 0.000 0.302 11 G C 0.790 175.676 174.900 -0.023 0.000 1.159 11 G CA 0.154 45.268 45.100 0.025 0.000 0.865 11 G HN 1.391 nan 8.290 nan 0.000 0.515 12 A N 1.412 124.208 122.820 -0.040 0.000 2.178 12 A HA -0.099 4.211 4.320 -0.017 0.000 0.218 12 A C 1.960 179.539 177.584 -0.008 0.000 1.157 12 A CA 1.602 53.617 52.037 -0.037 0.000 0.689 12 A CB -0.302 18.673 19.000 -0.041 0.000 0.787 12 A HN 0.701 nan 8.150 nan 0.000 0.465 13 N N -1.159 117.556 118.700 0.024 0.000 2.383 13 N HA 0.211 4.941 4.740 -0.017 0.000 0.192 13 N C 1.033 176.562 175.510 0.032 0.000 1.141 13 N CA 1.058 54.129 53.050 0.036 0.000 0.851 13 N CB -0.354 38.173 38.487 0.068 0.000 0.976 13 N HN 0.690 nan 8.380 nan 0.000 0.465 14 G N -0.346 108.465 108.800 0.019 0.000 2.199 14 G HA2 -0.327 3.623 3.960 -0.017 0.000 0.254 14 G HA3 -0.327 3.623 3.960 -0.017 0.000 0.254 14 G C -0.184 174.718 174.900 0.002 0.000 0.982 14 G CA 0.378 45.482 45.100 0.007 0.000 0.632 14 G HN 0.656 nan 8.290 nan 0.000 0.529 15 E N 0.303 120.511 120.200 0.013 0.000 2.266 15 E HA 0.576 4.916 4.350 -0.017 0.000 0.277 15 E C 0.117 176.632 176.600 -0.142 0.000 1.018 15 E CA -0.542 55.797 56.400 -0.101 0.000 0.840 15 E CB 1.453 31.038 29.700 -0.192 0.000 1.082 15 E HN 0.297 nan 8.360 nan 0.000 0.395 16 V N 5.734 125.520 119.914 -0.213 0.000 2.350 16 V HA 0.248 4.358 4.120 -0.017 0.000 0.276 16 V C -0.802 175.144 176.094 -0.246 0.000 1.028 16 V CA -0.427 61.817 62.300 -0.092 0.000 0.860 16 V CB 0.014 31.892 31.823 0.091 0.000 0.990 16 V HN 0.613 nan 8.190 nan 0.000 0.453 17 Y N 2.331 122.651 120.300 0.033 0.000 2.352 17 Y HA 0.298 4.843 4.550 -0.008 0.000 0.326 17 Y C 1.374 177.339 175.900 0.109 0.000 1.166 17 Y CA -0.679 57.459 58.100 0.063 0.000 1.182 17 Y CB 1.033 39.535 38.460 0.071 0.000 1.216 17 Y HN 0.582 nan 8.280 nan 0.000 0.474 18 D N 0.945 121.514 120.400 0.281 0.000 2.158 18 D HA -0.159 4.471 4.640 -0.017 0.000 0.197 18 D C -0.013 176.437 176.300 0.250 0.000 0.995 18 D CA 1.816 56.021 54.000 0.342 0.000 0.846 18 D CB -0.140 40.913 40.800 0.421 0.000 0.941 18 D HN 0.715 nan 8.370 nan 0.000 0.456 19 N N -2.146 116.753 118.700 0.332 0.000 3.020 19 N HA 0.086 4.816 4.740 -0.017 0.000 0.248 19 N C 0.221 175.803 175.510 0.121 0.000 1.480 19 N CA -0.634 52.516 53.050 0.168 0.000 0.874 19 N CB 1.020 39.573 38.487 0.111 0.000 1.433 19 N HN -0.338 nan 8.380 nan 0.000 0.530 20 E N -0.036 120.179 120.200 0.025 0.000 2.118 20 E HA -0.166 4.174 4.350 -0.017 0.000 0.195 20 E C 1.474 178.032 176.600 -0.070 0.000 0.992 20 E CA 1.739 58.122 56.400 -0.028 0.000 0.804 20 E CB -0.540 29.135 29.700 -0.041 0.000 0.741 20 E HN 0.604 nan 8.360 nan 0.000 0.458 21 c N -0.639 117.890 118.600 -0.118 0.000 2.432 21 c HA -0.117 4.443 4.570 -0.017 0.000 0.277 21 c C 2.445 176.409 174.090 -0.209 0.000 1.249 21 c CA 0.949 57.150 56.329 -0.212 0.000 1.725 21 c CB -1.494 40.810 42.510 -0.342 0.000 2.028 21 c HN 0.573 nan 8.230 nan 0.000 0.477 22 F N 0.285 120.205 119.950 -0.051 0.000 2.171 22 F HA -0.082 4.434 4.527 -0.019 0.000 0.300 22 F C 2.355 178.052 175.800 -0.170 0.000 1.090 22 F CA 1.126 59.108 58.000 -0.030 0.000 1.293 22 F CB -0.405 38.649 39.000 0.090 0.000 1.013 22 F HN 0.227 nan 8.300 nan 0.000 0.486 23 L N 0.487 121.651 121.223 -0.099 0.000 2.017 23 L HA -0.257 4.074 4.340 -0.017 0.000 0.208 23 L C 1.955 178.607 176.870 -0.363 0.000 1.073 23 L CA 1.883 56.395 54.840 -0.547 0.000 0.745 23 L CB -0.798 41.070 42.059 -0.318 0.000 0.894 23 L HN 0.142 nan 8.230 nan 0.000 0.432 24 N N 0.665 119.248 118.700 -0.194 0.000 2.084 24 N HA -0.226 4.504 4.740 -0.017 0.000 0.190 24 N C 1.751 177.193 175.510 -0.113 0.000 1.030 24 N CA 1.388 54.352 53.050 -0.143 0.000 0.849 24 N CB -0.357 38.063 38.487 -0.111 0.000 1.012 24 N HN 0.225 nan 8.380 nan 0.000 0.423 25 K N 1.543 121.894 120.400 -0.081 0.000 2.063 25 K HA 0.050 4.361 4.320 -0.017 0.000 0.208 25 K C 1.465 178.053 176.600 -0.019 0.000 1.048 25 K CA 1.399 57.670 56.287 -0.027 0.000 0.928 25 K CB -0.700 31.820 32.500 0.033 0.000 0.713 25 K HN 0.114 nan 8.250 nan 0.000 0.442 26 A N -0.174 122.613 122.820 -0.056 0.000 2.239 26 A HA 0.213 4.524 4.320 -0.017 0.000 0.209 26 A C 1.267 178.804 177.584 -0.079 0.000 1.171 26 A CA 0.886 52.895 52.037 -0.048 0.000 0.768 26 A CB -1.029 17.924 19.000 -0.079 0.000 0.790 26 A HN 0.613 nan 8.150 nan 0.000 0.478 27 G N -0.636 108.104 108.800 -0.101 0.000 2.273 27 G HA2 -0.198 3.752 3.960 -0.017 0.000 0.280 27 G HA3 -0.198 3.752 3.960 -0.017 0.000 0.280 27 G C -0.142 174.700 174.900 -0.097 0.000 1.047 27 G CA 0.451 45.503 45.100 -0.081 0.000 0.869 27 G HN 0.345 nan 8.290 nan 0.000 0.502 28 I N -0.054 120.417 120.570 -0.165 0.000 2.493 28 I HA 0.390 4.550 4.170 -0.017 0.000 0.298 28 I C 0.522 176.554 176.117 -0.142 0.000 0.998 28 I CA -1.453 59.757 61.300 -0.151 0.000 1.137 28 I CB 1.514 39.383 38.000 -0.219 0.000 1.310 28 I HN 0.067 nan 8.210 nan 0.000 0.445 29 E N 5.816 125.960 120.200 -0.093 0.000 2.373 29 E HA 0.228 4.568 4.350 -0.017 0.000 0.267 29 E C -2.242 174.299 176.600 -0.098 0.000 1.032 29 E CA -1.458 54.891 56.400 -0.085 0.000 0.889 29 E CB 0.503 30.167 29.700 -0.060 0.000 0.984 29 E HN 0.224 nan 8.360 nan 0.000 0.425 30 P HA 0.009 nan 4.420 nan 0.000 0.268 30 P C -0.691 176.538 177.300 -0.118 0.000 1.205 30 P CA 0.135 63.162 63.100 -0.122 0.000 0.771 30 P CB 0.632 32.266 31.700 -0.110 0.000 0.858 31 A N 2.970 125.698 122.820 -0.154 0.000 2.386 31 A HA 0.063 4.373 4.320 -0.017 0.000 0.246 31 A C 1.375 178.884 177.584 -0.125 0.000 1.089 31 A CA 0.040 51.994 52.037 -0.138 0.000 0.790 31 A CB -0.109 18.782 19.000 -0.181 0.000 1.042 31 A HN 0.608 nan 8.150 nan 0.000 0.497 32 E N -0.389 119.759 120.200 -0.087 0.000 2.072 32 E HA -0.006 4.334 4.350 -0.017 0.000 0.190 32 E C 0.651 177.212 176.600 -0.064 0.000 0.982 32 E CA 1.420 57.783 56.400 -0.062 0.000 0.803 32 E CB 0.045 29.723 29.700 -0.037 0.000 0.755 32 E HN 0.754 nan 8.360 nan 0.000 0.453 33 S N -2.471 113.185 115.700 -0.073 0.000 2.625 33 S HA 0.142 4.602 4.470 -0.017 0.000 0.271 33 S C -0.597 173.966 174.600 -0.063 0.000 1.161 33 S CA -0.961 57.215 58.200 -0.040 0.000 0.820 33 S CB -0.124 63.095 63.200 0.032 0.000 1.137 33 S HN 0.240 nan 8.310 nan 0.000 0.470 34 W N 0.814 122.105 121.300 -0.016 0.000 2.468 34 W HA 0.061 4.715 4.660 -0.010 0.000 0.262 34 W C 2.776 179.274 176.519 -0.035 0.000 1.241 34 W CA 1.631 58.964 57.345 -0.020 0.000 1.232 34 W CB -0.543 28.905 29.460 -0.021 0.000 1.124 34 W HN 1.041 nan 8.180 nan 0.000 0.597 35 E N -0.374 119.920 120.200 0.156 0.000 2.160 35 E HA -0.230 4.110 4.350 -0.017 0.000 0.195 35 E C 1.577 178.189 176.600 0.020 0.000 0.991 35 E CA 2.023 58.459 56.400 0.060 0.000 0.810 35 E CB -1.405 28.310 29.700 0.025 0.000 0.742 35 E HN 0.336 nan 8.360 nan 0.000 0.466 36 T N -0.744 113.814 114.554 0.006 0.000 2.881 36 T HA -0.097 4.243 4.350 -0.017 0.000 0.270 36 T C 1.623 176.322 174.700 -0.001 0.000 1.068 36 T CA 1.249 63.339 62.100 -0.017 0.000 1.131 36 T CB -0.360 68.479 68.868 -0.048 0.000 0.871 36 T HN 0.626 nan 8.240 nan 0.000 0.479 37 c N 1.125 119.751 118.600 0.044 0.000 2.884 37 c HA 0.422 4.982 4.570 -0.017 0.000 0.287 37 c C 2.658 176.818 174.090 0.116 0.000 1.310 37 c CA -0.582 55.799 56.329 0.087 0.000 1.725 37 c CB -1.278 41.310 42.510 0.129 0.000 2.060 37 c HN 0.619 nan 8.230 nan 0.000 0.618 38 R N 0.838 121.368 120.500 0.050 0.000 2.148 38 R HA 0.326 4.656 4.340 -0.017 0.000 0.227 38 R C 2.043 178.322 176.300 -0.036 0.000 1.103 38 R CA 2.027 58.113 56.100 -0.023 0.000 0.983 38 R CB -1.116 29.077 30.300 -0.179 0.000 0.874 38 R HN 1.049 nan 8.270 nan 0.000 0.451 39 G N -1.272 107.514 108.800 -0.023 0.000 2.218 39 G HA2 -0.196 3.754 3.960 -0.017 0.000 0.216 39 G HA3 -0.196 3.754 3.960 -0.017 0.000 0.216 39 G C 0.221 175.187 174.900 0.109 0.000 0.994 39 G CA 0.794 45.924 45.100 0.051 0.000 0.637 39 G HN 1.401 nan 8.290 nan 0.000 0.505 40 H N 0.000 119.089 119.070 0.032 0.000 2.539 40 H HA 0.000 4.547 4.556 -0.016 0.000 0.296 40 H CA 0.000 56.063 56.048 0.025 0.000 1.023 40 H CB 0.000 29.774 29.762 0.020 0.000 1.292 40 H HN 0.000 nan 8.280 nan 0.000 0.496