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 1tot_1_A DATA FIRST_RESID 1 DATA SEQUENCE GQDRFVYTCN ECKHHVETRW HCTVCEDYDL CINCYNTKSH THKMVKWGLG DATA SEQUENCE LD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.926 3.960 -0.057 0.000 0.244 1 G C 0.000 174.858 174.900 -0.071 0.000 0.946 1 G CA 0.000 45.055 45.100 -0.074 0.000 0.502 2 Q N -0.005 119.714 119.800 -0.135 0.000 2.522 2 Q HA 0.486 4.763 4.340 -0.336 -0.139 0.285 2 Q C -2.456 173.362 176.000 -0.303 0.000 0.982 2 Q CA -0.739 54.911 55.803 -0.255 0.000 0.805 2 Q CB 4.050 32.657 28.738 -0.218 0.000 1.457 2 Q HN -0.063 8.127 8.270 -0.134 0.000 0.394 3 D N 0.214 120.341 120.400 -0.455 0.000 2.579 3 D HA 0.314 4.764 4.640 -0.317 0.000 0.257 3 D C -1.105 174.900 176.300 -0.493 0.000 1.176 3 D CA -1.316 52.446 54.000 -0.397 0.000 0.914 3 D CB 2.813 43.426 40.800 -0.311 0.000 1.431 3 D HN 0.087 8.018 8.370 -0.733 0.000 0.454 4 R N -1.658 118.549 120.500 -0.489 0.000 2.200 4 R HA -0.190 3.948 4.340 -0.336 0.000 0.234 4 R C 0.138 176.234 176.300 -0.341 0.000 1.127 4 R CA 1.183 57.004 56.100 -0.464 0.000 0.989 4 R CB -0.586 29.411 30.300 -0.506 0.000 0.869 4 R HN 0.364 8.336 8.270 -0.496 0.000 0.459 5 F N -10.148 109.678 119.950 -0.207 0.000 2.993 5 F HA 0.391 4.952 4.527 0.056 0.000 0.338 5 F C -2.218 173.531 175.800 -0.084 0.000 1.199 5 F CA -3.272 54.688 58.000 -0.068 0.000 1.069 5 F CB 0.404 39.411 39.000 0.012 0.000 1.294 5 F HN -0.245 8.147 8.300 -0.429 -0.350 0.513 6 V N 0.060 119.908 119.914 -0.111 0.000 3.001 6 V HA 0.446 4.845 4.120 0.266 -0.119 0.314 6 V C -2.345 173.362 176.094 -0.645 0.000 1.099 6 V CA -1.260 61.002 62.300 -0.063 0.000 0.989 6 V CB 4.069 35.943 31.823 0.085 0.000 1.040 6 V HN -0.920 7.032 8.190 -0.381 0.010 0.434 7 Y N -2.222 118.144 120.300 0.110 0.000 2.905 7 Y HA 0.428 5.116 4.550 -0.003 -0.140 0.322 7 Y C -0.799 175.097 175.900 -0.006 0.000 1.455 7 Y CA -1.176 56.941 58.100 0.029 0.000 1.083 7 Y CB 4.258 42.738 38.460 0.033 0.000 1.473 7 Y HN 0.885 9.355 8.280 0.317 0.000 0.449 8 T N -3.195 111.435 114.554 0.126 0.000 2.864 8 T HA 0.587 5.055 4.350 -0.057 -0.152 0.289 8 T C -1.594 173.097 174.700 -0.014 0.000 1.082 8 T CA -2.366 59.733 62.100 -0.001 0.000 1.009 8 T CB 2.995 71.843 68.868 -0.034 0.000 1.234 8 T HN 0.088 8.432 8.240 0.174 0.000 0.526 9 C N 2.383 121.651 119.300 -0.052 0.000 2.321 9 C HA 0.320 4.756 4.460 -0.040 0.000 0.323 9 C C -0.612 174.308 174.990 -0.117 0.000 1.191 9 C CA -1.781 57.206 59.018 -0.051 0.000 1.455 9 C CB 0.423 28.161 27.740 -0.003 0.000 2.083 9 C HN 0.424 8.614 8.230 -0.066 0.000 0.442 10 N N 7.813 126.350 118.700 -0.271 0.000 2.609 10 N HA -0.214 4.388 4.740 -0.230 0.000 0.190 10 N C 0.715 176.052 175.510 -0.288 0.000 1.157 10 N CA 1.830 54.642 53.050 -0.396 0.000 0.918 10 N CB -0.127 37.874 38.487 -0.810 0.000 0.978 10 N HN 0.502 8.546 8.380 -0.320 0.145 0.448 11 E N -1.272 118.841 120.200 -0.145 0.000 2.276 11 E HA 0.080 4.438 4.350 0.015 0.000 0.193 11 E C 1.159 177.771 176.600 0.020 0.000 0.983 11 E CA 1.822 58.219 56.400 -0.005 0.000 0.861 11 E CB 0.367 30.109 29.700 0.071 0.000 0.817 11 E HN -0.459 7.734 8.360 -0.128 0.090 0.485 12 C N -1.536 117.775 119.300 0.019 0.000 2.674 12 C HA 0.037 4.530 4.460 0.054 0.000 0.276 12 C C 0.485 175.515 174.990 0.067 0.000 1.300 12 C CA -0.077 58.974 59.018 0.055 0.000 1.732 12 C CB 0.335 28.127 27.740 0.087 0.000 2.076 12 C HN -0.209 7.902 8.230 -0.006 0.115 0.548 13 K N -2.867 117.550 120.400 0.028 0.000 3.071 13 K HA -0.405 3.952 4.320 -0.014 -0.045 0.262 13 K C -1.468 175.188 176.600 0.093 0.000 0.977 13 K CA 1.237 57.540 56.287 0.026 0.000 0.721 13 K CB -2.803 29.709 32.500 0.020 0.000 1.293 13 K HN 0.458 8.597 8.250 -0.011 0.104 0.475 14 H N -1.488 117.589 119.070 0.011 0.000 2.907 14 H HA 0.248 4.841 4.556 0.060 0.000 0.361 14 H C -1.860 173.498 175.328 0.049 0.000 1.194 14 H CA -2.228 53.844 56.048 0.040 0.000 1.152 14 H CB 2.773 32.553 29.762 0.029 0.000 1.867 14 H HN -0.582 7.721 8.280 0.060 0.012 0.561 15 H N 3.232 121.581 119.070 -1.201 0.000 2.690 15 H HA 0.283 4.839 4.556 -0.311 -0.187 0.365 15 H C -0.900 174.203 175.328 -0.375 0.000 1.142 15 H CA 0.441 56.106 56.048 -0.637 0.000 1.417 15 H CB 1.025 30.491 29.762 -0.494 0.000 1.446 15 H HN 0.116 6.980 8.280 -2.360 0.000 0.599 16 V N -2.166 117.413 119.914 -0.559 0.000 3.114 16 V HA 0.467 4.188 4.120 -0.664 0.000 0.308 16 V C -1.123 174.987 176.094 0.028 0.000 1.168 16 V CA -2.497 59.565 62.300 -0.396 0.000 1.015 16 V CB 4.647 36.394 31.823 -0.126 0.000 1.050 16 V HN 0.328 8.354 8.190 -0.084 0.114 0.433 17 E N -0.903 119.354 120.200 0.096 0.000 2.415 17 E HA 0.205 4.988 4.350 0.511 -0.127 0.197 17 E C -0.321 176.394 176.600 0.193 0.000 1.007 17 E CA 0.225 56.807 56.400 0.303 0.000 0.890 17 E CB 0.551 30.369 29.700 0.196 0.000 0.891 17 E HN 0.438 8.785 8.360 -0.022 0.000 0.496 18 T N 0.284 114.811 114.554 -0.047 0.000 2.991 18 T HA 0.341 4.512 4.350 -0.538 -0.144 0.303 18 T C -2.057 172.451 174.700 -0.320 0.000 1.015 18 T CA -0.428 61.493 62.100 -0.297 0.000 1.007 18 T CB 1.963 70.721 68.868 -0.184 0.000 1.034 18 T HN -0.744 7.453 8.240 -0.017 0.033 0.446 19 R N 3.652 123.839 120.500 -0.523 0.000 2.867 19 R HA 0.739 5.106 4.340 -0.132 -0.106 0.268 19 R C -2.476 173.481 176.300 -0.572 0.000 1.014 19 R CA -2.356 53.552 56.100 -0.320 0.000 0.946 19 R CB 3.943 34.182 30.300 -0.101 0.000 1.208 19 R HN 0.883 8.692 8.270 -0.768 0.000 0.477 20 W N -1.145 120.021 121.300 -0.224 0.000 2.520 20 W HA 0.392 4.926 4.660 -0.443 -0.140 0.323 20 W C -0.894 175.578 176.519 -0.078 0.000 1.062 20 W CA -1.289 55.852 57.345 -0.339 0.000 1.215 20 W CB 2.249 31.328 29.460 -0.634 0.000 1.340 20 W HN 0.748 9.002 8.180 0.124 0.000 0.516 21 H N 3.568 122.626 119.070 -0.019 0.000 2.744 21 H HA 0.672 5.500 4.556 0.161 -0.175 0.339 21 H C -1.247 174.166 175.328 0.143 0.000 1.004 21 H CA -1.878 54.240 56.048 0.116 0.000 1.257 21 H CB 3.493 33.390 29.762 0.225 0.000 1.552 21 H HN 1.001 9.148 8.280 -0.042 0.108 0.522 22 C N 7.899 127.452 119.300 0.421 0.000 2.627 22 C HA -0.081 4.496 4.460 0.196 0.000 0.404 22 C C 0.486 175.594 174.990 0.195 0.000 1.340 22 C CA 1.117 60.304 59.018 0.282 0.000 1.758 22 C CB -0.284 27.650 27.740 0.324 0.000 2.501 22 C HN 0.607 9.059 8.230 0.542 0.103 0.588 23 T N 3.904 118.474 114.554 0.026 0.000 3.145 23 T HA 0.097 4.486 4.350 0.065 0.000 0.255 23 T C 0.025 174.764 174.700 0.066 0.000 1.039 23 T CA 0.758 62.861 62.100 0.007 0.000 0.928 23 T CB 0.212 69.029 68.868 -0.085 0.000 1.029 23 T HN 0.479 8.741 8.240 0.038 0.000 0.554 24 V N 1.045 121.009 119.914 0.084 0.000 2.635 24 V HA 0.005 4.132 4.120 0.011 0.000 0.233 24 V C -0.238 175.881 176.094 0.041 0.000 1.097 24 V CA 1.317 63.635 62.300 0.030 0.000 1.134 24 V CB 0.690 32.507 31.823 -0.010 0.000 0.841 24 V HN -0.257 7.909 8.190 0.125 0.100 0.496 25 C N 0.974 120.325 119.300 0.085 0.000 2.639 25 C HA 0.111 4.611 4.460 0.066 0.000 0.360 25 C C 0.037 175.138 174.990 0.185 0.000 1.351 25 C CA -0.776 58.315 59.018 0.121 0.000 2.408 25 C CB 0.218 28.046 27.740 0.148 0.000 2.517 25 C HN -0.010 8.292 8.230 0.121 0.000 0.696 26 E N 1.374 121.681 120.200 0.178 0.000 1.795 26 E HA -0.259 4.181 4.350 0.150 0.000 0.261 26 E C -0.915 175.801 176.600 0.193 0.000 1.238 26 E CA 0.869 57.367 56.400 0.163 0.000 1.001 26 E CB -0.871 28.899 29.700 0.117 0.000 1.065 26 E HN 0.251 8.709 8.360 0.163 0.000 0.418 27 D N 0.323 120.865 120.400 0.236 0.000 2.792 27 D HA -0.519 4.276 4.640 0.258 0.000 0.231 27 D C -1.064 175.311 176.300 0.125 0.000 1.160 27 D CA 1.226 55.308 54.000 0.137 0.000 0.697 27 D CB -0.444 40.350 40.800 -0.010 0.000 1.070 27 D HN -0.183 8.335 8.370 0.289 0.025 0.426 28 Y N -1.358 119.022 120.300 0.133 0.000 2.578 28 Y HA -0.219 4.369 4.550 0.064 0.000 0.339 28 Y C -2.171 173.789 175.900 0.099 0.000 1.231 28 Y CA 1.879 60.038 58.100 0.097 0.000 1.461 28 Y CB 1.166 39.695 38.460 0.114 0.000 1.323 28 Y HN -0.555 7.940 8.280 0.428 0.042 0.590 29 D N 2.634 122.953 120.400 -0.135 0.000 2.523 29 D HA 0.883 5.803 4.640 0.170 -0.178 0.236 29 D C -1.398 174.848 176.300 -0.089 0.000 1.094 29 D CA -1.153 52.840 54.000 -0.011 0.000 0.942 29 D CB 5.015 45.791 40.800 -0.040 0.000 1.447 29 D HN -0.289 7.691 8.370 -0.651 0.000 0.479 30 L N -2.134 119.144 121.223 0.091 0.000 2.482 30 L HA 0.416 4.789 4.340 0.054 0.000 0.263 30 L C -0.684 176.312 176.870 0.210 0.000 0.957 30 L CA -1.344 53.579 54.840 0.140 0.000 0.836 30 L CB 4.701 46.910 42.059 0.251 0.000 1.324 30 L HN 0.705 9.026 8.230 0.150 0.000 0.406 31 C N -0.263 119.129 119.300 0.154 0.000 2.705 31 C HA 0.335 4.882 4.460 0.145 0.000 0.365 31 C C 1.895 177.065 174.990 0.300 0.000 1.353 31 C CA -1.207 57.914 59.018 0.171 0.000 2.339 31 C CB 1.672 29.467 27.740 0.092 0.000 2.576 31 C HN 0.289 8.580 8.230 0.102 0.000 0.716 32 I N 0.395 121.158 120.570 0.321 0.000 2.151 32 I HA -0.472 4.062 4.170 0.607 0.000 0.243 32 I C 1.828 178.051 176.117 0.177 0.000 1.080 32 I CA 3.030 64.555 61.300 0.373 0.000 1.339 32 I CB -1.570 36.621 38.000 0.318 0.000 1.039 32 I HN 0.659 9.009 8.210 0.233 0.000 0.409 33 N N -0.710 118.062 118.700 0.119 0.000 2.120 33 N HA -0.251 4.512 4.740 0.037 0.000 0.188 33 N C 1.910 177.445 175.510 0.041 0.000 1.024 33 N CA 3.451 56.537 53.050 0.059 0.000 0.852 33 N CB -0.154 38.364 38.487 0.051 0.000 1.003 33 N HN -0.223 8.233 8.380 0.126 0.000 0.424 34 C N 1.531 120.877 119.300 0.077 0.000 2.453 34 C HA -0.057 4.431 4.460 0.048 0.000 0.277 34 C C 2.187 177.217 174.990 0.066 0.000 1.262 34 C CA 3.973 63.037 59.018 0.076 0.000 1.718 34 C CB -2.084 25.718 27.740 0.103 0.000 2.031 34 C HN -0.654 7.637 8.230 0.103 0.000 0.480 35 Y N 0.916 121.172 120.300 -0.074 0.000 2.165 35 Y HA -0.556 3.922 4.550 -0.119 0.000 0.286 35 Y C 1.540 177.282 175.900 -0.264 0.000 1.155 35 Y CA 3.285 61.247 58.100 -0.230 0.000 1.164 35 Y CB -0.357 37.728 38.460 -0.626 0.000 0.978 35 Y HN 0.562 8.966 8.280 0.207 0.000 0.513 36 N N -3.327 115.198 118.700 -0.292 0.000 2.519 36 N HA -0.216 4.256 4.740 -0.446 0.000 0.186 36 N C 0.942 176.317 175.510 -0.226 0.000 1.062 36 N CA 2.601 55.474 53.050 -0.294 0.000 0.910 36 N CB 0.593 39.001 38.487 -0.133 0.000 0.958 36 N HN -0.149 8.167 8.380 -0.100 0.004 0.445 37 T N -6.084 108.372 114.554 -0.164 0.000 3.250 37 T HA 0.212 4.490 4.350 -0.121 0.000 0.265 37 T C 1.176 175.820 174.700 -0.092 0.000 0.973 37 T CA 1.105 63.140 62.100 -0.109 0.000 1.040 37 T CB 1.579 70.415 68.868 -0.054 0.000 1.167 37 T HN -0.141 7.835 8.240 -0.136 0.183 0.471 38 K N 1.305 121.675 120.400 -0.051 0.000 2.574 38 K HA -0.083 4.237 4.320 0.001 0.000 0.193 38 K C -0.034 176.536 176.600 -0.050 0.000 1.035 38 K CA 0.129 56.419 56.287 0.004 0.000 0.982 38 K CB -0.876 31.695 32.500 0.117 0.000 0.795 38 K HN 0.234 8.357 8.250 -0.036 0.106 0.491 39 S N -4.944 110.658 115.700 -0.162 0.000 3.486 39 S HA -0.459 3.793 4.470 -0.362 0.000 0.371 39 S C -1.232 173.237 174.600 -0.219 0.000 1.001 39 S CA 0.892 58.949 58.200 -0.239 0.000 1.164 39 S CB -1.644 61.441 63.200 -0.192 0.000 0.911 39 S HN -0.374 7.719 8.310 -0.204 0.095 0.472 40 H N 0.112 119.040 119.070 -0.238 0.000 3.138 40 H HA -0.177 4.147 4.556 -0.386 0.000 0.275 40 H C 0.225 175.398 175.328 -0.259 0.000 0.997 40 H CA 1.605 57.500 56.048 -0.255 0.000 1.460 40 H CB 0.234 29.972 29.762 -0.040 0.000 1.524 40 H HN 0.039 8.312 8.280 -0.010 0.000 0.532 41 T N 5.229 119.548 114.554 -0.391 0.000 3.122 41 T HA 0.157 4.447 4.350 -0.100 0.000 0.250 41 T C -0.126 174.546 174.700 -0.047 0.000 1.067 41 T CA -0.334 61.654 62.100 -0.187 0.000 0.966 41 T CB 0.232 68.996 68.868 -0.172 0.000 1.002 41 T HN 0.095 7.924 8.240 -0.685 0.000 0.542 42 H N 1.399 120.526 119.070 0.096 0.000 2.505 42 H HA 0.122 4.699 4.556 0.036 0.000 0.358 42 H C -0.199 175.188 175.328 0.098 0.000 1.304 42 H CA -1.579 54.519 56.048 0.083 0.000 1.393 42 H CB 1.073 30.898 29.762 0.105 0.000 1.591 42 H HN -0.273 7.786 8.280 -0.278 0.054 0.595 43 K N 1.150 121.674 120.400 0.207 0.000 2.307 43 K HA -0.086 4.293 4.320 0.099 0.000 0.285 43 K C -1.169 175.487 176.600 0.094 0.000 1.073 43 K CA 0.542 56.897 56.287 0.113 0.000 0.996 43 K CB -1.150 31.391 32.500 0.068 0.000 0.994 43 K HN 0.275 8.647 8.250 0.203 0.000 0.452 44 M N 4.005 123.650 119.600 0.075 0.000 2.823 44 M HA 0.646 5.226 4.480 -0.020 -0.111 0.282 44 M C -0.696 175.530 176.300 -0.123 0.000 1.177 44 M CA -1.009 54.294 55.300 0.006 0.000 0.871 44 M CB 3.919 36.572 32.600 0.088 0.000 1.595 44 M HN -0.175 8.172 8.290 0.094 0.000 0.524 45 V N -6.651 113.094 119.914 -0.281 0.000 3.156 45 V HA 0.672 4.508 4.120 -0.474 0.000 0.310 45 V C -2.221 173.416 176.094 -0.762 0.000 1.234 45 V CA -2.741 59.224 62.300 -0.558 0.000 1.065 45 V CB 3.888 35.340 31.823 -0.618 0.000 1.088 45 V HN 0.803 8.738 8.190 -0.259 0.100 0.451 46 K N 0.813 120.446 120.400 -1.279 0.000 2.525 46 K HA 0.601 4.417 4.320 -1.113 -0.164 0.254 46 K C -2.100 173.640 176.600 -1.433 0.000 0.934 46 K CA -0.669 54.844 56.287 -1.290 0.000 0.802 46 K CB 3.086 34.751 32.500 -1.393 0.000 1.295 46 K HN 0.013 7.273 8.250 -1.651 0.000 0.433 47 W N 3.469 124.463 121.300 -0.510 0.000 2.839 47 W HA 0.256 4.746 4.660 -0.284 0.000 0.334 47 W C -1.659 174.456 176.519 -0.673 0.000 1.064 47 W CA -1.398 55.676 57.345 -0.453 0.000 1.236 47 W CB 3.555 32.833 29.460 -0.304 0.000 1.405 47 W HN 0.679 8.371 8.180 -0.813 0.000 0.478 48 G N 1.431 110.092 108.800 -0.233 0.000 2.706 48 G HA2 0.481 4.241 3.960 -0.333 0.000 0.297 48 G HA3 0.481 4.489 3.960 -0.254 -0.201 0.297 48 G C -2.345 172.537 174.900 -0.030 0.000 1.403 48 G CA -0.120 44.840 45.100 -0.233 0.000 0.954 48 G HN 0.060 8.330 8.290 -0.034 0.000 0.500 49 L N 1.130 122.364 121.223 0.019 0.000 3.689 49 L HA 0.387 4.780 4.340 0.088 0.000 0.344 49 L C -0.936 175.966 176.870 0.054 0.000 1.221 49 L CA -0.079 54.820 54.840 0.098 0.000 1.171 49 L CB 1.984 44.186 42.059 0.239 0.000 1.540 49 L HN 0.487 8.700 8.230 -0.029 0.000 0.631 50 G N -0.209 108.604 108.800 0.022 0.000 3.083 50 G HA2 0.146 4.114 3.960 0.014 0.000 0.210 50 G HA3 0.146 4.175 3.960 0.023 -0.056 0.210 50 G C -0.890 174.014 174.900 0.007 0.000 1.571 50 G CA 1.220 46.330 45.100 0.016 0.000 0.727 50 G HN -0.357 7.931 8.290 -0.002 0.000 0.988 51 L N 2.004 123.226 121.223 -0.001 0.000 2.529 51 L HA 0.281 4.629 4.340 0.013 0.000 0.246 51 L C -1.269 175.598 176.870 -0.006 0.000 1.394 51 L CA -0.740 54.105 54.840 0.008 0.000 0.906 51 L CB 0.071 42.143 42.059 0.022 0.000 1.170 51 L HN -0.250 8.210 8.230 -0.009 -0.236 0.501 52 D N 0.000 120.386 120.400 -0.024 0.000 6.856 52 D HA 0.000 4.556 4.640 -0.141 0.000 0.175 52 D CA 0.000 53.964 54.000 -0.061 0.000 0.868 52 D CB 0.000 40.754 40.800 -0.077 0.000 0.688 52 D HN 0.000 8.361 8.370 -0.015 0.000 0.683