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 1e0e_1_A DATA FIRST_RESID 1 DATA SEQUENCE FLEKIEPAQE EHEKYHSNVK ELSHKFGIPN LVARQIVNSC AQCQQK 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 4.522 4.527 -0.009 0.000 0.279 1 F C 0.000 175.788 175.800 -0.020 0.000 0.967 1 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 1 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 2 L N 0.400 121.717 121.223 0.157 0.000 2.645 2 L HA 0.092 4.424 4.340 -0.014 0.000 0.234 2 L C 0.030 176.892 176.870 -0.013 0.000 1.165 2 L CA 1.524 56.395 54.840 0.051 0.000 0.944 2 L CB -0.400 41.719 42.059 0.101 0.000 1.149 2 L HN -0.282 8.087 8.230 0.230 0.000 0.446 3 E N -0.037 120.149 120.200 -0.024 0.000 2.024 3 E HA -0.208 4.138 4.350 -0.007 0.000 0.190 3 E C 1.244 177.815 176.600 -0.047 0.000 0.974 3 E CA 2.503 58.891 56.400 -0.020 0.000 0.810 3 E CB 0.028 29.727 29.700 -0.002 0.000 0.775 3 E HN 0.015 8.265 8.360 -0.021 0.097 0.453 4 K N -3.103 117.252 120.400 -0.076 0.000 2.314 4 K HA -0.035 4.271 4.320 -0.024 0.000 0.198 4 K C 1.753 178.235 176.600 -0.195 0.000 1.045 4 K CA 1.596 57.837 56.287 -0.076 0.000 0.988 4 K CB 0.365 32.844 32.500 -0.035 0.000 0.783 4 K HN -0.089 8.108 8.250 -0.087 0.000 0.484 5 I N -1.061 119.357 120.570 -0.252 0.000 2.353 5 I HA -0.439 3.515 4.170 -0.361 0.000 0.248 5 I C 1.392 177.341 176.117 -0.281 0.000 1.119 5 I CA 3.622 64.728 61.300 -0.324 0.000 1.417 5 I CB -0.192 37.559 38.000 -0.415 0.000 1.078 5 I HN -0.776 7.292 8.210 -0.238 0.000 0.421 6 E N 0.951 121.039 120.200 -0.186 0.000 2.023 6 E HA -0.261 4.021 4.350 -0.113 0.000 0.196 6 E C 0.210 176.707 176.600 -0.171 0.000 1.003 6 E CA 5.006 61.327 56.400 -0.131 0.000 0.809 6 E CB -2.136 27.524 29.700 -0.066 0.000 0.755 6 E HN 0.346 8.613 8.360 -0.155 0.000 0.449 7 P HA -0.239 4.168 4.420 -0.021 0.000 0.217 7 P C 0.259 177.351 177.300 -0.346 0.000 1.148 7 P CA 2.956 65.982 63.100 -0.123 0.000 0.834 7 P CB -0.487 31.224 31.700 0.020 0.000 0.783 8 A N -4.691 117.628 122.820 -0.835 0.000 1.968 8 A HA -0.169 3.212 4.320 -1.564 0.000 0.217 8 A C 2.276 179.671 177.584 -0.316 0.000 1.169 8 A CA 2.688 54.084 52.037 -1.069 0.000 0.638 8 A CB -0.710 17.620 19.000 -1.116 0.000 0.812 8 A HN -0.619 6.969 8.150 -0.720 0.130 0.446 9 Q N -1.579 118.090 119.800 -0.217 0.000 2.170 9 Q HA -0.402 3.899 4.340 -0.066 0.000 0.203 9 Q C 2.396 178.381 176.000 -0.024 0.000 0.976 9 Q CA 3.559 59.308 55.803 -0.090 0.000 0.858 9 Q CB -0.075 28.612 28.738 -0.086 0.000 0.907 9 Q HN 0.242 8.216 8.270 -0.264 0.137 0.433 10 E N -1.038 119.147 120.200 -0.026 0.000 2.208 10 E HA -0.304 4.045 4.350 -0.003 0.000 0.193 10 E C 1.909 178.545 176.600 0.061 0.000 0.988 10 E CA 2.375 58.783 56.400 0.013 0.000 0.828 10 E CB -0.025 29.687 29.700 0.020 0.000 0.763 10 E HN -0.691 7.521 8.360 -0.065 0.110 0.478 11 E N -1.216 119.062 120.200 0.129 0.000 2.072 11 E HA -0.303 4.202 4.350 0.259 0.000 0.191 11 E C 2.001 178.708 176.600 0.179 0.000 0.985 11 E CA 2.381 58.925 56.400 0.240 0.000 0.801 11 E CB -0.202 29.756 29.700 0.429 0.000 0.750 11 E HN -0.762 7.516 8.360 0.083 0.131 0.452 12 H N -0.163 118.939 119.070 0.053 0.000 2.357 12 H HA -0.233 4.441 4.556 0.065 -0.079 0.301 12 H C 2.424 177.655 175.328 -0.162 0.000 1.082 12 H CA 3.446 59.495 56.048 0.000 0.000 1.342 12 H CB 0.396 30.156 29.762 -0.002 0.000 1.389 12 H HN -0.608 7.788 8.280 0.194 0.000 0.511 13 E N -5.179 115.041 120.200 0.035 0.000 2.401 13 E HA -0.192 4.077 4.350 -0.135 0.000 0.199 13 E C 0.339 176.774 176.600 -0.274 0.000 1.023 13 E CA 2.033 58.363 56.400 -0.115 0.000 0.859 13 E CB -0.025 29.640 29.700 -0.059 0.000 0.780 13 E HN -0.515 7.896 8.360 0.085 0.000 0.523 14 K N -3.640 116.576 120.400 -0.307 0.000 2.370 14 K HA -0.007 4.013 4.320 -0.500 0.000 0.194 14 K C 0.320 176.349 176.600 -0.952 0.000 1.070 14 K CA 0.651 56.575 56.287 -0.606 0.000 0.998 14 K CB 2.127 34.252 32.500 -0.625 0.000 0.911 14 K HN -0.595 7.364 8.250 -0.176 0.185 0.533 15 Y N -4.524 115.675 120.300 -0.169 0.000 2.888 15 Y HA 0.123 4.653 4.550 -0.033 0.000 0.260 15 Y C -1.585 174.225 175.900 -0.150 0.000 1.113 15 Y CA -0.593 57.445 58.100 -0.104 0.000 1.237 15 Y CB 0.278 38.704 38.460 -0.058 0.000 1.307 15 Y HN -0.692 7.352 8.280 -0.223 0.102 0.580 16 H N -2.322 116.564 119.070 -0.307 0.000 2.594 16 H HA -0.384 3.115 4.556 -1.903 -0.084 0.316 16 H C -0.750 174.186 175.328 -0.652 0.000 1.107 16 H CA 1.126 56.696 56.048 -0.798 0.000 1.133 16 H CB -2.370 27.248 29.762 -0.241 0.000 1.459 16 H HN 0.254 8.093 8.280 -0.624 0.067 0.411 17 S N -1.998 113.468 115.700 -0.389 0.000 2.552 17 S HA -0.189 4.278 4.470 -0.004 0.000 0.289 17 S C -0.230 174.407 174.600 0.063 0.000 1.304 17 S CA 2.017 60.181 58.200 -0.059 0.000 1.063 17 S CB 0.798 64.033 63.200 0.059 0.000 0.848 17 S HN -0.205 7.856 8.310 -0.392 0.013 0.499 18 N N 4.192 122.954 118.700 0.103 0.000 2.317 18 N HA -0.126 4.733 4.740 0.198 0.000 0.245 18 N C 1.390 176.991 175.510 0.153 0.000 1.294 18 N CA 0.255 53.393 53.050 0.146 0.000 0.924 18 N CB 0.259 38.806 38.487 0.100 0.000 1.186 18 N HN 0.074 8.498 8.380 0.073 0.000 0.495 19 V N 2.542 122.534 119.914 0.130 0.000 2.252 19 V HA -0.424 3.766 4.120 0.117 0.000 0.249 19 V C 1.662 177.819 176.094 0.105 0.000 1.056 19 V CA 4.484 66.848 62.300 0.107 0.000 1.022 19 V CB -0.529 31.339 31.823 0.075 0.000 0.641 19 V HN 0.358 8.619 8.190 0.120 0.000 0.445 20 K N -0.727 119.727 120.400 0.090 0.000 2.103 20 K HA -0.372 3.993 4.320 0.074 0.000 0.207 20 K C 1.866 178.553 176.600 0.144 0.000 1.048 20 K CA 3.254 59.596 56.287 0.091 0.000 0.930 20 K CB -0.831 31.708 32.500 0.064 0.000 0.716 20 K HN 0.327 8.625 8.250 0.081 0.000 0.444 21 E N -0.534 119.746 120.200 0.133 0.000 2.047 21 E HA -0.249 4.177 4.350 0.126 0.000 0.191 21 E C 2.177 178.879 176.600 0.170 0.000 0.987 21 E CA 2.874 59.352 56.400 0.129 0.000 0.799 21 E CB -0.779 28.976 29.700 0.092 0.000 0.752 21 E HN -0.743 7.572 8.360 0.117 0.114 0.449 22 L N -1.347 119.997 121.223 0.202 0.000 2.046 22 L HA -0.242 4.360 4.340 0.436 0.000 0.208 22 L C 2.482 179.525 176.870 0.289 0.000 1.077 22 L CA 2.942 57.955 54.840 0.288 0.000 0.747 22 L CB -1.154 41.016 42.059 0.186 0.000 0.896 22 L HN 0.098 8.432 8.230 0.175 0.000 0.432 23 S N -0.738 115.075 115.700 0.189 0.000 2.371 23 S HA -0.334 4.336 4.470 0.149 -0.110 0.224 23 S C 1.698 176.418 174.600 0.201 0.000 1.029 23 S CA 3.107 61.402 58.200 0.160 0.000 0.978 23 S CB 0.080 63.339 63.200 0.099 0.000 0.833 23 S HN 0.559 8.857 8.310 0.161 0.108 0.466 24 H N 0.462 119.570 119.070 0.063 0.000 2.470 24 H HA -0.133 4.436 4.556 0.022 0.000 0.289 24 H C 1.654 176.981 175.328 -0.001 0.000 1.033 24 H CA 1.697 57.761 56.048 0.026 0.000 1.331 24 H CB 0.584 30.354 29.762 0.013 0.000 1.414 24 H HN 0.000 8.313 8.280 0.253 0.119 0.545 25 K N -1.791 118.634 120.400 0.041 0.000 2.067 25 K HA -0.167 3.990 4.320 -0.270 0.000 0.203 25 K C 1.185 177.631 176.600 -0.258 0.000 1.048 25 K CA 2.756 58.935 56.287 -0.180 0.000 0.954 25 K CB 0.766 33.144 32.500 -0.204 0.000 0.737 25 K HN 0.118 8.327 8.250 0.144 0.127 0.444 26 F N -3.821 116.131 119.950 0.003 0.000 2.243 26 F HA -0.018 4.502 4.527 -0.012 0.000 0.287 26 F C 1.231 177.034 175.800 0.005 0.000 1.067 26 F CA 1.675 59.673 58.000 -0.003 0.000 1.304 26 F CB 1.333 40.328 39.000 -0.008 0.000 1.087 26 F HN -0.177 8.211 8.300 0.326 0.107 0.513 27 G N -3.822 105.109 108.800 0.219 0.000 2.485 27 G HA2 -0.238 3.784 3.960 0.104 0.000 0.181 27 G HA3 -0.238 3.872 3.960 0.119 -0.078 0.181 27 G C -0.932 174.020 174.900 0.087 0.000 0.999 27 G CA -0.302 44.874 45.100 0.126 0.000 0.721 27 G HN -0.628 7.756 8.290 0.266 0.066 0.486 28 I N -0.368 120.250 120.570 0.079 0.000 2.815 28 I HA 0.084 4.245 4.170 -0.015 0.000 0.291 28 I C -1.848 174.284 176.117 0.025 0.000 1.209 28 I CA -1.831 59.474 61.300 0.010 0.000 1.431 28 I CB -0.534 37.435 38.000 -0.052 0.000 1.351 28 I HN -0.409 7.880 8.210 0.131 0.000 0.585 29 P HA -0.072 4.362 4.420 0.024 0.000 0.271 29 P C 0.278 177.593 177.300 0.025 0.000 1.233 29 P CA -0.132 62.980 63.100 0.021 0.000 0.795 29 P CB 0.860 32.572 31.700 0.020 0.000 0.936 30 N N -1.494 117.221 118.700 0.026 0.000 2.364 30 N HA -0.346 4.417 4.740 0.038 0.000 0.183 30 N C 1.720 177.248 175.510 0.029 0.000 1.022 30 N CA 3.384 56.452 53.050 0.030 0.000 0.883 30 N CB -0.318 38.183 38.487 0.023 0.000 0.965 30 N HN 0.474 8.867 8.380 0.022 0.000 0.438 31 L N -0.861 120.379 121.223 0.028 0.000 2.084 31 L HA -0.082 4.275 4.340 0.029 0.000 0.202 31 L C 0.953 177.841 176.870 0.030 0.000 1.074 31 L CA 2.777 57.635 54.840 0.031 0.000 0.757 31 L CB -0.353 41.728 42.059 0.037 0.000 0.918 31 L HN -0.630 7.575 8.230 0.027 0.041 0.444 32 V N -2.074 117.854 119.914 0.024 0.000 2.469 32 V HA -0.382 3.760 4.120 0.036 0.000 0.251 32 V C 2.335 178.418 176.094 -0.018 0.000 1.064 32 V CA 2.999 65.300 62.300 0.002 0.000 1.066 32 V CB -1.074 30.713 31.823 -0.061 0.000 0.667 32 V HN -0.194 8.011 8.190 0.024 0.000 0.461 33 A N -0.942 121.878 122.820 0.000 0.000 1.898 33 A HA -0.267 4.048 4.320 -0.009 0.000 0.214 33 A C 1.060 178.659 177.584 0.024 0.000 1.183 33 A CA 2.924 54.970 52.037 0.015 0.000 0.622 33 A CB -0.327 18.704 19.000 0.052 0.000 0.824 33 A HN -0.264 7.869 8.150 0.011 0.024 0.444 34 R N -1.625 118.892 120.500 0.027 0.000 2.152 34 R HA -0.358 4.005 4.340 0.037 0.000 0.232 34 R C 2.025 178.326 176.300 0.002 0.000 1.117 34 R CA 2.808 58.922 56.100 0.024 0.000 0.981 34 R CB -1.135 29.181 30.300 0.027 0.000 0.870 34 R HN -0.463 7.748 8.270 0.028 0.076 0.451 35 Q N -1.081 118.719 119.800 -0.000 0.000 2.170 35 Q HA -0.277 4.060 4.340 -0.005 0.000 0.203 35 Q C 2.689 178.662 176.000 -0.044 0.000 0.976 35 Q CA 3.057 58.855 55.803 -0.008 0.000 0.858 35 Q CB -0.229 28.518 28.738 0.016 0.000 0.907 35 Q HN -0.242 7.911 8.270 0.008 0.122 0.433 36 I N -0.515 120.018 120.570 -0.062 0.000 2.202 36 I HA -0.396 3.703 4.170 -0.118 0.000 0.242 36 I C 1.850 177.806 176.117 -0.268 0.000 1.091 36 I CA 3.448 64.673 61.300 -0.127 0.000 1.368 36 I CB -0.128 37.822 38.000 -0.083 0.000 1.058 36 I HN -0.462 7.596 8.210 -0.038 0.129 0.410 37 V N -1.205 118.588 119.914 -0.202 0.000 2.427 37 V HA -0.454 3.267 4.120 -0.665 0.000 0.248 37 V C 0.973 176.986 176.094 -0.136 0.000 1.051 37 V CA 2.997 65.155 62.300 -0.237 0.000 1.048 37 V CB -0.695 31.151 31.823 0.038 0.000 0.666 37 V HN -0.632 7.513 8.190 -0.076 0.000 0.456 38 N N -3.284 115.372 118.700 -0.072 0.000 2.223 38 N HA -0.261 4.466 4.740 -0.022 0.000 0.185 38 N C 1.389 176.868 175.510 -0.052 0.000 1.016 38 N CA 2.467 55.493 53.050 -0.040 0.000 0.863 38 N CB 0.215 38.690 38.487 -0.019 0.000 0.983 38 N HN 0.171 8.400 8.380 -0.059 0.115 0.429 39 S N -1.322 114.328 115.700 -0.082 0.000 2.406 39 S HA -0.086 4.358 4.470 -0.043 0.000 0.228 39 S C 0.279 174.834 174.600 -0.073 0.000 1.020 39 S CA 1.710 59.867 58.200 -0.070 0.000 0.965 39 S CB 0.489 63.643 63.200 -0.076 0.000 0.798 39 S HN -0.610 7.509 8.310 -0.107 0.126 0.488 40 C N 1.664 120.887 119.300 -0.127 0.000 2.638 40 C HA -0.136 4.301 4.460 -0.039 0.000 0.410 40 C C 1.037 176.033 174.990 0.009 0.000 1.404 40 C CA 0.577 59.556 59.018 -0.066 0.000 1.651 40 C CB -0.162 27.509 27.740 -0.115 0.000 2.495 40 C HN -0.627 7.359 8.230 -0.204 0.122 0.606 41 A N 7.454 130.293 122.820 0.032 0.000 1.872 41 A HA -0.359 3.971 4.320 0.017 0.000 0.214 41 A C 1.972 179.582 177.584 0.043 0.000 1.187 41 A CA 3.456 55.511 52.037 0.030 0.000 0.614 41 A CB -0.372 18.644 19.000 0.026 0.000 0.826 41 A HN 0.584 8.755 8.150 0.035 0.000 0.442 42 Q N -3.223 116.621 119.800 0.074 0.000 2.234 42 Q HA -0.226 4.126 4.340 0.020 0.000 0.206 42 Q C 0.638 176.650 176.000 0.020 0.000 0.980 42 Q CA 2.671 58.500 55.803 0.044 0.000 0.869 42 Q CB -0.282 28.490 28.738 0.057 0.000 0.912 42 Q HN 0.538 8.872 8.270 0.106 0.000 0.436 43 C N -4.040 115.306 119.300 0.077 0.000 2.551 43 C HA 0.036 4.518 4.460 0.038 0.000 0.277 43 C C 1.190 176.206 174.990 0.045 0.000 1.349 43 C CA -0.129 58.936 59.018 0.077 0.000 1.750 43 C CB -0.170 27.683 27.740 0.190 0.000 2.058 43 C HN -0.592 7.581 8.230 0.117 0.127 0.518 44 Q N -1.119 118.700 119.800 0.031 0.000 2.061 44 Q HA -0.279 4.071 4.340 0.015 0.000 0.204 44 Q C 0.754 176.763 176.000 0.014 0.000 0.984 44 Q CA 2.200 58.013 55.803 0.016 0.000 0.846 44 Q CB 0.417 29.161 28.738 0.009 0.000 0.902 44 Q HN -0.255 7.840 8.270 0.036 0.197 0.421 45 Q N -0.821 118.986 119.800 0.012 0.000 2.304 45 Q HA -0.067 4.277 4.340 0.007 0.000 0.260 45 Q C -0.869 175.134 176.000 0.005 0.000 0.965 45 Q CA 0.277 56.084 55.803 0.007 0.000 0.898 45 Q CB 0.344 29.085 28.738 0.005 0.000 1.196 45 Q HN -0.683 7.595 8.270 0.014 0.000 0.402 46 K N 0.000 120.403 120.400 0.005 0.000 2.780 46 K HA 0.000 4.322 4.320 0.004 0.000 0.191 46 K CA 0.000 56.289 56.287 0.004 0.000 0.838 46 K CB 0.000 32.504 32.500 0.006 0.000 1.064 46 K HN 0.000 8.253 8.250 0.005 0.000 0.543