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 1an1_1_I DATA FIRST_RESID 2 DATA SEQUENCE KVcAcPKILK PVcGSDGRTY ANScIARcNG VSIKSEGScP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.597 176.600 -0.005 0.000 0.988 2 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 2 K CB 0.000 32.504 32.500 0.007 0.000 1.064 3 V N 2.712 122.624 119.914 -0.004 0.000 2.459 3 V HA 0.604 4.724 4.120 0.000 0.000 0.295 3 V C -0.898 175.190 176.094 -0.009 0.000 1.029 3 V CA -0.232 62.067 62.300 -0.002 0.000 0.874 3 V CB 1.115 32.940 31.823 0.003 0.000 0.985 3 V HN 0.611 nan 8.190 nan 0.000 0.438 4 c N 3.988 122.581 118.600 -0.011 0.000 3.340 4 c HA 0.818 5.389 4.570 0.000 0.000 0.333 4 c C 0.348 174.432 174.090 -0.010 0.000 1.464 4 c CA -0.820 55.501 56.329 -0.014 0.000 1.337 4 c CB 1.576 44.073 42.510 -0.023 0.000 1.740 4 c HN 1.040 nan 8.230 nan 0.000 0.450 5 A N 0.457 123.271 122.820 -0.010 0.000 2.395 5 A HA 0.571 4.892 4.320 0.000 0.000 0.286 5 A C -0.342 177.237 177.584 -0.008 0.000 1.193 5 A CA 0.177 52.210 52.037 -0.007 0.000 0.852 5 A CB -0.714 18.282 19.000 -0.007 0.000 1.118 5 A HN 0.894 nan 8.150 nan 0.000 0.524 6 c N 3.522 122.119 118.600 -0.005 0.000 2.994 6 c HA 0.716 5.286 4.570 0.000 0.000 0.305 6 c C -2.119 171.971 174.090 -0.000 0.000 1.251 6 c CA -0.802 55.524 56.329 -0.005 0.000 1.478 6 c CB 1.816 44.323 42.510 -0.005 0.000 1.922 6 c HN 0.864 nan 8.230 nan 0.000 0.472 7 P HA 0.242 nan 4.420 nan 0.000 0.272 7 P C -0.694 176.610 177.300 0.006 0.000 1.223 7 P CA -0.014 63.087 63.100 0.003 0.000 0.784 7 P CB 0.694 32.395 31.700 0.003 0.000 0.923 8 K N 1.212 121.616 120.400 0.006 0.000 2.862 8 K HA 0.271 4.591 4.320 0.000 0.000 0.229 8 K C 0.619 177.225 176.600 0.010 0.000 1.107 8 K CA -0.273 56.020 56.287 0.009 0.000 1.222 8 K CB -0.430 32.075 32.500 0.007 0.000 1.067 8 K HN 0.461 nan 8.250 nan 0.000 0.464 9 I N 0.976 121.553 120.570 0.011 0.000 2.612 9 I HA 0.150 4.321 4.170 0.000 0.000 0.295 9 I C -0.877 175.250 176.117 0.016 0.000 1.011 9 I CA -1.055 60.252 61.300 0.012 0.000 1.326 9 I CB 0.810 38.816 38.000 0.010 0.000 1.427 9 I HN 0.018 nan 8.210 nan 0.000 0.537 10 L N 7.831 129.063 121.223 0.015 0.000 2.276 10 L HA 0.440 4.780 4.340 0.000 0.000 0.286 10 L C -0.731 176.149 176.870 0.017 0.000 1.024 10 L CA 0.056 54.906 54.840 0.017 0.000 0.826 10 L CB 0.311 42.378 42.059 0.013 0.000 1.211 10 L HN 0.615 nan 8.230 nan 0.000 0.422 11 K N 5.904 126.318 120.400 0.023 0.000 3.088 11 K HA 0.439 4.759 4.320 0.000 0.000 0.193 11 K C -2.651 173.968 176.600 0.031 0.000 1.176 11 K CA -1.388 54.912 56.287 0.022 0.000 0.907 11 K CB 0.897 33.408 32.500 0.019 0.000 1.139 11 K HN 0.320 nan 8.250 nan 0.000 0.597 12 P HA -0.135 nan 4.420 nan 0.000 0.264 12 P C -1.065 176.261 177.300 0.043 0.000 1.173 12 P CA -0.137 62.983 63.100 0.034 0.000 0.761 12 P CB 0.812 32.520 31.700 0.014 0.000 0.794 13 V N 3.661 123.616 119.914 0.067 0.000 2.888 13 V HA 0.312 4.432 4.120 0.000 0.000 0.309 13 V C -0.777 175.371 176.094 0.091 0.000 1.114 13 V CA -0.698 61.651 62.300 0.082 0.000 0.940 13 V CB 2.406 34.291 31.823 0.103 0.000 1.021 13 V HN 0.724 nan 8.190 nan 0.000 0.426 14 c N 4.621 123.259 118.600 0.065 0.000 2.388 14 c HA 0.861 5.431 4.570 0.000 0.000 0.362 14 c C 0.848 175.003 174.090 0.107 0.000 1.266 14 c CA 0.258 56.613 56.329 0.042 0.000 2.028 14 c CB -0.138 42.381 42.510 0.015 0.000 2.440 14 c HN 1.117 nan 8.230 nan 0.000 0.547 15 G N 3.548 112.420 108.800 0.121 0.000 2.434 15 G HA2 0.419 4.380 3.960 0.000 0.000 0.330 15 G HA3 0.419 4.380 3.960 0.000 0.000 0.330 15 G C 0.697 175.667 174.900 0.116 0.000 1.155 15 G CA -0.216 45.020 45.100 0.226 0.000 0.917 15 G HN 0.845 nan 8.290 nan 0.000 0.493 16 S N 0.294 116.057 115.700 0.105 0.000 2.440 16 S HA -0.135 4.335 4.470 0.000 0.000 0.238 16 S C 1.706 176.340 174.600 0.057 0.000 1.010 16 S CA 1.502 59.739 58.200 0.062 0.000 0.972 16 S CB -0.071 63.158 63.200 0.048 0.000 0.774 16 S HN 0.819 nan 8.310 nan 0.000 0.501 17 D N 0.344 120.794 120.400 0.082 0.000 2.325 17 D HA 0.184 4.824 4.640 0.000 0.000 0.234 17 D C 1.131 177.446 176.300 0.026 0.000 1.122 17 D CA 0.547 54.583 54.000 0.060 0.000 0.850 17 D CB -0.733 40.121 40.800 0.091 0.000 0.921 17 D HN 0.333 nan 8.370 nan 0.000 0.513 18 G N 0.706 109.516 108.800 0.016 0.000 2.168 18 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 18 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 18 G C 0.136 174.997 174.900 -0.064 0.000 0.997 18 G CA 0.049 45.139 45.100 -0.016 0.000 0.708 18 G HN 0.477 nan 8.290 nan 0.000 0.520 19 R N -0.314 120.120 120.500 -0.111 0.000 2.589 19 R HA 0.609 4.949 4.340 0.000 0.000 0.293 19 R C -0.273 175.746 176.300 -0.469 0.000 0.963 19 R CA -0.222 55.700 56.100 -0.296 0.000 0.905 19 R CB 1.633 31.693 30.300 -0.400 0.000 1.144 19 R HN 0.149 nan 8.270 nan 0.000 0.459 20 T N 2.102 116.398 114.554 -0.430 0.000 2.799 20 T HA 0.426 4.776 4.350 0.000 0.000 0.286 20 T C -0.994 173.415 174.700 -0.485 0.000 0.973 20 T CA -0.341 61.559 62.100 -0.333 0.000 1.035 20 T CB 0.262 69.045 68.868 -0.142 0.000 0.932 20 T HN 0.295 nan 8.240 nan 0.000 0.469 21 Y N 2.360 122.660 120.300 -0.000 0.000 2.457 21 Y HA 0.576 5.126 4.550 -0.000 0.000 0.333 21 Y C 1.469 177.369 175.900 -0.000 0.000 1.119 21 Y CA -0.931 57.169 58.100 -0.000 0.000 1.143 21 Y CB 1.143 39.603 38.460 -0.000 0.000 1.230 21 Y HN 0.735 nan 8.280 nan 0.000 0.469 22 A N 1.945 124.859 122.820 0.156 0.000 1.948 22 A HA -0.179 4.141 4.320 0.000 0.000 0.220 22 A C 0.356 177.988 177.584 0.079 0.000 1.177 22 A CA 2.363 54.451 52.037 0.085 0.000 0.636 22 A CB -0.946 18.093 19.000 0.065 0.000 0.815 22 A HN 0.918 nan 8.150 nan 0.000 0.449 23 N N -4.362 114.397 118.700 0.098 0.000 3.116 23 N HA 0.248 4.988 4.740 0.000 0.000 0.244 23 N C 0.300 175.843 175.510 0.055 0.000 1.485 23 N CA 0.121 53.210 53.050 0.064 0.000 0.884 23 N CB 0.262 38.770 38.487 0.036 0.000 1.415 23 N HN 0.026 nan 8.380 nan 0.000 0.524 24 S N -1.299 114.418 115.700 0.028 0.000 2.399 24 S HA -0.211 4.259 4.470 0.000 0.000 0.231 24 S C 1.861 176.439 174.600 -0.037 0.000 1.022 24 S CA 1.087 59.287 58.200 0.001 0.000 0.983 24 S CB -0.964 62.237 63.200 0.002 0.000 0.803 24 S HN 0.712 nan 8.310 nan 0.000 0.480 25 c N 1.559 120.143 118.600 -0.026 0.000 2.429 25 c HA 0.113 4.683 4.570 0.000 0.000 0.277 25 c C 2.503 176.553 174.090 -0.066 0.000 1.262 25 c CA 0.711 57.017 56.329 -0.038 0.000 1.733 25 c CB -1.570 40.928 42.510 -0.020 0.000 2.010 25 c HN 0.694 nan 8.230 nan 0.000 0.483 26 I N 1.072 121.608 120.570 -0.055 0.000 2.830 26 I HA -0.062 4.109 4.170 0.000 0.000 0.263 26 I C 2.637 178.589 176.117 -0.274 0.000 1.230 26 I CA 1.049 62.301 61.300 -0.079 0.000 1.480 26 I CB -0.412 37.600 38.000 0.020 0.000 1.095 26 I HN 0.431 nan 8.210 nan 0.000 0.455 27 A N 1.189 123.805 122.820 -0.340 0.000 1.843 27 A HA -0.110 4.210 4.320 0.000 0.000 0.213 27 A C 2.378 179.711 177.584 -0.419 0.000 1.202 27 A CA 0.962 52.587 52.037 -0.686 0.000 0.607 27 A CB -0.481 18.314 19.000 -0.343 0.000 0.847 27 A HN 0.206 nan 8.150 nan 0.000 0.445 28 R N -0.903 119.468 120.500 -0.216 0.000 2.117 28 R HA -0.195 4.145 4.340 0.000 0.000 0.243 28 R C 2.248 178.471 176.300 -0.129 0.000 1.143 28 R CA 1.435 57.453 56.100 -0.137 0.000 0.968 28 R CB -0.977 29.273 30.300 -0.083 0.000 0.863 28 R HN 0.683 nan 8.270 nan 0.000 0.444 29 c N 1.243 119.762 118.600 -0.135 0.000 2.409 29 c HA -0.035 4.535 4.570 0.000 0.000 0.284 29 c C 1.198 175.223 174.090 -0.107 0.000 1.354 29 c CA 0.678 56.947 56.329 -0.100 0.000 1.787 29 c CB -0.952 41.508 42.510 -0.084 0.000 1.900 29 c HN 0.413 nan 8.230 nan 0.000 0.520 30 N N -0.228 118.370 118.700 -0.171 0.000 2.275 30 N HA 0.161 4.901 4.740 0.000 0.000 0.236 30 N C 1.163 176.605 175.510 -0.112 0.000 1.154 30 N CA 0.846 53.813 53.050 -0.139 0.000 0.866 30 N CB 0.410 38.788 38.487 -0.182 0.000 1.093 30 N HN 0.655 nan 8.380 nan 0.000 0.515 31 G N 0.897 109.636 108.800 -0.103 0.000 2.296 31 G HA2 -0.269 3.691 3.960 0.000 0.000 0.282 31 G HA3 -0.269 3.691 3.960 0.000 0.000 0.282 31 G C 0.080 174.942 174.900 -0.063 0.000 1.014 31 G CA 0.514 45.573 45.100 -0.069 0.000 0.812 31 G HN 0.197 nan 8.290 nan 0.000 0.508 32 V N -0.171 119.678 119.914 -0.109 0.000 2.630 32 V HA 0.679 4.799 4.120 0.000 0.000 0.305 32 V C 0.699 176.760 176.094 -0.054 0.000 1.046 32 V CA -0.490 61.774 62.300 -0.060 0.000 0.934 32 V CB 1.959 33.752 31.823 -0.051 0.000 1.003 32 V HN 0.296 nan 8.190 nan 0.000 0.451 33 S N 2.840 118.542 115.700 0.002 0.000 2.585 33 S HA 0.569 5.039 4.470 0.000 0.000 0.277 33 S C -0.230 174.395 174.600 0.040 0.000 1.241 33 S CA -0.369 57.835 58.200 0.007 0.000 1.041 33 S CB 1.013 64.219 63.200 0.011 0.000 0.987 33 S HN 0.470 nan 8.310 nan 0.000 0.512 34 I N 3.928 124.517 120.570 0.032 0.000 2.389 34 I HA 0.110 4.280 4.170 0.000 0.000 0.295 34 I C 1.620 177.765 176.117 0.046 0.000 1.117 34 I CA 0.225 61.559 61.300 0.056 0.000 1.317 34 I CB 0.272 38.296 38.000 0.040 0.000 1.431 34 I HN 0.542 nan 8.210 nan 0.000 0.521 35 K N 4.114 124.548 120.400 0.056 0.000 2.097 35 K HA -0.027 4.294 4.320 0.000 0.000 0.205 35 K C 0.214 176.832 176.600 0.030 0.000 1.050 35 K CA 1.119 57.428 56.287 0.038 0.000 0.938 35 K CB 0.276 32.798 32.500 0.037 0.000 0.718 35 K HN 0.737 nan 8.250 nan 0.000 0.442 36 S N -1.040 114.681 115.700 0.035 0.000 2.588 36 S HA 0.212 4.682 4.470 0.000 0.000 0.269 36 S C -1.212 173.406 174.600 0.030 0.000 1.157 36 S CA -1.113 57.103 58.200 0.026 0.000 0.824 36 S CB 1.814 65.025 63.200 0.018 0.000 1.126 36 S HN 0.175 nan 8.310 nan 0.000 0.464 37 E N 0.477 120.690 120.200 0.023 0.000 2.052 37 E HA 0.513 4.863 4.350 0.000 0.000 0.283 37 E C 0.252 176.863 176.600 0.018 0.000 1.071 37 E CA 0.242 56.656 56.400 0.023 0.000 0.851 37 E CB -0.123 29.587 29.700 0.017 0.000 1.066 37 E HN 1.245 nan 8.360 nan 0.000 0.396 38 G N 2.616 111.429 108.800 0.020 0.000 2.357 38 G HA2 -0.137 3.823 3.960 0.000 0.000 0.643 38 G HA3 -0.137 3.823 3.960 0.000 0.000 0.643 38 G C -0.705 174.199 174.900 0.006 0.000 1.358 38 G CA -0.632 44.475 45.100 0.012 0.000 0.986 38 G HN 0.453 nan 8.290 nan 0.000 0.620 39 S N -0.908 114.790 115.700 -0.004 0.000 2.563 39 S HA 0.309 4.779 4.470 0.000 0.000 0.284 39 S C 0.964 175.552 174.600 -0.020 0.000 1.331 39 S CA 0.099 58.288 58.200 -0.019 0.000 1.047 39 S CB 0.572 63.759 63.200 -0.022 0.000 0.859 39 S HN 0.957 nan 8.310 nan 0.000 0.514 40 c N 5.473 124.051 118.600 -0.035 0.000 2.648 40 c HA 0.265 4.835 4.570 0.000 0.000 0.415 40 c C -0.457 173.618 174.090 -0.025 0.000 1.366 40 c CA -1.163 55.148 56.329 -0.029 0.000 1.756 40 c CB -1.014 41.469 42.510 -0.045 0.000 2.549 40 c HN 0.698 nan 8.230 nan 0.000 0.597 41 P HA 0.000 nan 4.420 nan 0.000 0.216 41 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 41 P CB 0.000 31.695 31.700 -0.008 0.000 0.726