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 1c9t_1_I DATA FIRST_RESID 7 DATA SEQUENCE TTPcGPVTcS GAQMcEVDKc VcSDLHcKVK cEHGFKKDDN GcEYAcIcAD DATA SEQUENCE APQ 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.701 174.700 0.001 0.000 1.109 7 T CA 0.000 62.103 62.100 0.005 0.000 1.349 7 T CB 0.000 68.883 68.868 0.025 0.000 0.612 8 T N 3.490 118.042 114.554 -0.003 0.000 3.230 8 T HA 0.465 4.815 4.350 0.000 0.000 0.390 8 T C -3.205 171.492 174.700 -0.005 0.000 1.761 8 T CA -0.957 61.141 62.100 -0.004 0.000 1.129 8 T CB 1.599 70.463 68.868 -0.007 0.000 1.583 8 T HN 0.339 nan 8.240 nan 0.000 0.480 9 P HA 0.366 nan 4.420 nan 0.000 0.268 9 P C -0.640 176.656 177.300 -0.006 0.000 1.204 9 P CA -0.179 62.919 63.100 -0.004 0.000 0.768 9 P CB 0.392 32.091 31.700 -0.002 0.000 0.842 10 c N 3.681 122.277 118.600 -0.007 0.000 2.571 10 c HA 0.609 5.179 4.570 0.000 0.000 0.343 10 c C 1.243 175.329 174.090 -0.007 0.000 1.082 10 c CA 1.069 57.393 56.329 -0.008 0.000 1.339 10 c CB -0.367 42.137 42.510 -0.011 0.000 1.893 10 c HN 0.987 nan 8.230 nan 0.000 0.445 11 G N 7.720 116.516 108.800 -0.006 0.000 2.672 11 G HA2 -0.252 3.708 3.960 0.000 0.000 0.324 11 G HA3 -0.252 3.708 3.960 0.000 0.000 0.324 11 G C -0.873 174.024 174.900 -0.005 0.000 1.286 11 G CA 0.688 45.785 45.100 -0.005 0.000 1.004 11 G HN 0.635 nan 8.290 nan 0.000 0.548 12 P HA 0.207 nan 4.420 nan 0.000 0.245 12 P C 0.797 178.095 177.300 -0.004 0.000 1.206 12 P CA 1.634 64.732 63.100 -0.004 0.000 0.781 12 P CB -0.123 31.575 31.700 -0.004 0.000 0.994 13 V N -2.864 117.047 119.914 -0.005 0.000 3.184 13 V HA 0.858 4.978 4.120 0.000 0.000 0.308 13 V C -0.549 175.541 176.094 -0.006 0.000 1.243 13 V CA -0.711 61.585 62.300 -0.006 0.000 1.058 13 V CB 1.135 32.953 31.823 -0.007 0.000 1.183 13 V HN 0.074 nan 8.190 nan 0.000 0.471 14 T N -2.058 112.492 114.554 -0.006 0.000 3.031 14 T HA 0.444 4.794 4.350 0.000 0.000 0.305 14 T C -0.494 174.200 174.700 -0.009 0.000 0.985 14 T CA -0.323 61.773 62.100 -0.006 0.000 1.008 14 T CB 0.205 69.071 68.868 -0.003 0.000 1.005 14 T HN 0.956 nan 8.240 nan 0.000 0.444 15 c N 3.680 122.273 118.600 -0.012 0.000 2.633 15 c HA 0.520 5.090 4.570 0.000 0.000 0.415 15 c C 1.237 175.318 174.090 -0.014 0.000 1.393 15 c CA 0.010 56.328 56.329 -0.018 0.000 1.700 15 c CB -0.947 41.551 42.510 -0.021 0.000 2.541 15 c HN 0.984 nan 8.230 nan 0.000 0.603 16 S N 1.925 117.614 115.700 -0.020 0.000 2.718 16 S HA 0.693 5.163 4.470 0.000 0.000 0.300 16 S C 1.201 175.786 174.600 -0.025 0.000 1.117 16 S CA 0.166 58.360 58.200 -0.010 0.000 1.002 16 S CB 1.445 64.640 63.200 -0.008 0.000 1.092 16 S HN 1.219 nan 8.310 nan 0.000 0.542 17 G N 1.860 110.666 108.800 0.010 0.000 2.850 17 G HA2 -0.373 3.587 3.960 0.000 0.000 0.353 17 G HA3 -0.373 3.587 3.960 0.000 0.000 0.353 17 G C 0.974 175.814 174.900 -0.099 0.000 0.983 17 G CA 1.028 46.140 45.100 0.019 0.000 0.832 17 G HN 1.297 nan 8.290 nan 0.000 0.889 18 A N 0.299 122.896 122.820 -0.372 0.000 2.327 18 A HA 0.477 4.797 4.320 0.000 0.000 0.228 18 A C 1.054 178.522 177.584 -0.195 0.000 1.275 18 A CA 0.703 52.516 52.037 -0.374 0.000 0.875 18 A CB -0.056 18.532 19.000 -0.686 0.000 0.925 18 A HN 0.603 nan 8.150 nan 0.000 0.493 19 Q N 0.102 119.825 119.800 -0.129 0.000 2.243 19 Q HA 0.519 4.859 4.340 0.000 0.000 0.252 19 Q C -0.491 175.471 176.000 -0.063 0.000 0.909 19 Q CA -0.565 55.186 55.803 -0.086 0.000 0.922 19 Q CB 1.528 30.227 28.738 -0.065 0.000 1.215 19 Q HN 0.583 nan 8.270 nan 0.000 0.427 20 M N 0.133 119.699 119.600 -0.058 0.000 2.336 20 M HA 0.408 4.888 4.480 0.000 0.000 0.342 20 M C -0.871 175.408 176.300 -0.035 0.000 1.128 20 M CA -0.857 54.415 55.300 -0.047 0.000 1.016 20 M CB 1.269 33.837 32.600 -0.053 0.000 1.665 20 M HN 0.555 nan 8.290 nan 0.000 0.445 21 c N 3.079 121.662 118.600 -0.028 0.000 2.514 21 c HA 0.486 5.056 4.570 0.000 0.000 0.392 21 c C 0.092 174.170 174.090 -0.020 0.000 1.294 21 c CA -0.138 56.178 56.329 -0.022 0.000 1.957 21 c CB -0.543 41.956 42.510 -0.017 0.000 2.541 21 c HN 1.011 nan 8.230 nan 0.000 0.569 22 E N 4.726 124.916 120.200 -0.018 0.000 2.256 22 E HA 0.450 4.800 4.350 0.000 0.000 0.243 22 E C 0.734 177.327 176.600 -0.012 0.000 0.925 22 E CA -0.339 56.051 56.400 -0.016 0.000 0.748 22 E CB 0.561 30.251 29.700 -0.016 0.000 1.206 22 E HN 0.859 nan 8.360 nan 0.000 0.428 23 V N 3.329 123.236 119.914 -0.011 0.000 0.639 23 V HA -0.491 3.629 4.120 0.000 0.000 0.092 23 V C 1.244 177.333 176.094 -0.009 0.000 1.425 23 V CA 2.509 64.803 62.300 -0.009 0.000 3.259 23 V CB -1.107 30.711 31.823 -0.008 0.000 0.513 23 V HN 0.935 nan 8.190 nan 0.000 0.516 24 D N 0.367 120.761 120.400 -0.009 0.000 2.520 24 D HA 0.161 4.801 4.640 0.000 0.000 0.223 24 D C 0.322 176.617 176.300 -0.009 0.000 1.186 24 D CA 0.501 54.496 54.000 -0.008 0.000 0.821 24 D CB 0.617 41.413 40.800 -0.007 0.000 1.072 24 D HN 0.833 nan 8.370 nan 0.000 0.518 25 K N -0.100 120.294 120.400 -0.011 0.000 2.375 25 K HA 0.623 4.943 4.320 0.000 0.000 0.249 25 K C -1.226 175.365 176.600 -0.015 0.000 0.942 25 K CA -0.726 55.553 56.287 -0.012 0.000 0.806 25 K CB 2.121 34.615 32.500 -0.011 0.000 1.227 25 K HN -0.140 nan 8.250 nan 0.000 0.430 26 c N 2.701 121.290 118.600 -0.017 0.000 2.295 26 c HA 0.613 5.183 4.570 0.000 0.000 0.331 26 c C 0.185 174.259 174.090 -0.026 0.000 1.280 26 c CA -0.437 55.878 56.329 -0.023 0.000 1.746 26 c CB 0.204 42.700 42.510 -0.024 0.000 2.328 26 c HN 0.626 nan 8.230 nan 0.000 0.521 27 V N 1.165 121.062 119.914 -0.030 0.000 3.074 27 V HA 0.737 4.857 4.120 0.000 0.000 0.314 27 V C 0.050 176.119 176.094 -0.041 0.000 1.117 27 V CA -0.785 61.496 62.300 -0.031 0.000 1.014 27 V CB 0.847 32.655 31.823 -0.024 0.000 1.057 27 V HN 0.860 nan 8.190 nan 0.000 0.438 28 c N 2.100 120.677 118.600 -0.039 0.000 2.500 28 c HA 0.794 5.364 4.570 0.000 0.000 0.367 28 c C 0.951 175.019 174.090 -0.036 0.000 1.283 28 c CA 0.265 56.567 56.329 -0.045 0.000 2.456 28 c CB 0.651 43.142 42.510 -0.032 0.000 2.457 28 c HN 1.222 nan 8.230 nan 0.000 0.632 29 S N -0.087 115.588 115.700 -0.042 0.000 2.600 29 S HA 0.435 4.905 4.470 0.000 0.000 0.300 29 S C -0.266 174.348 174.600 0.022 0.000 1.087 29 S CA -0.632 57.543 58.200 -0.042 0.000 0.965 29 S CB 1.395 64.536 63.200 -0.098 0.000 1.089 29 S HN 0.742 nan 8.310 nan 0.000 0.496 30 D N 0.196 120.614 120.400 0.031 0.000 2.360 30 D HA 0.097 4.737 4.640 0.000 0.000 0.210 30 D C 0.489 176.880 176.300 0.151 0.000 1.047 30 D CA 0.024 54.103 54.000 0.130 0.000 0.854 30 D CB 0.281 41.123 40.800 0.070 0.000 0.936 30 D HN 0.457 nan 8.370 nan 0.000 0.514 31 L N 1.990 123.147 121.223 -0.110 0.000 2.534 31 L HA 0.014 4.354 4.340 0.000 0.000 0.271 31 L C -1.066 175.401 176.870 -0.671 0.000 1.178 31 L CA 0.574 55.274 54.840 -0.233 0.000 0.907 31 L CB -0.011 41.916 42.059 -0.221 0.000 1.164 31 L HN -0.045 nan 8.230 nan 0.000 0.482 32 H N 2.109 121.090 119.070 -0.148 0.000 3.046 32 H HA 0.317 4.873 4.556 0.000 0.000 0.363 32 H C -0.360 174.941 175.328 -0.045 0.000 1.203 32 H CA -0.441 55.462 56.048 -0.241 0.000 1.169 32 H CB 1.074 30.562 29.762 -0.457 0.000 1.851 32 H HN 0.886 nan 8.280 nan 0.000 0.546 33 c N 0.662 119.329 118.600 0.112 0.000 2.595 33 c HA 0.350 4.920 4.570 0.000 0.000 0.384 33 c C 0.705 174.957 174.090 0.271 0.000 1.289 33 c CA -0.888 55.539 56.329 0.163 0.000 2.372 33 c CB 0.212 42.820 42.510 0.164 0.000 2.593 33 c HN 0.809 nan 8.230 nan 0.000 0.639 34 K N 1.912 122.418 120.400 0.175 0.000 3.173 34 K HA 0.323 4.643 4.320 0.000 0.000 0.255 34 K C 0.114 176.782 176.600 0.113 0.000 1.235 34 K CA -0.224 56.156 56.287 0.155 0.000 1.250 34 K CB -0.185 32.373 32.500 0.098 0.000 1.382 34 K HN 0.611 nan 8.250 nan 0.000 0.421 35 V N 0.183 120.177 119.914 0.133 0.000 3.596 35 V HA 0.194 4.314 4.120 0.000 0.000 0.288 35 V C 0.503 176.566 176.094 -0.052 0.000 1.021 35 V CA -0.779 61.540 62.300 0.032 0.000 1.020 35 V CB 0.813 32.646 31.823 0.017 0.000 1.243 35 V HN 0.244 nan 8.190 nan 0.000 0.433 36 K N 0.458 120.801 120.400 -0.094 0.000 2.579 36 K HA 0.378 4.698 4.320 0.000 0.000 0.225 36 K C -1.396 175.095 176.600 -0.182 0.000 0.992 36 K CA -0.377 55.834 56.287 -0.127 0.000 1.018 36 K CB 0.853 33.306 32.500 -0.079 0.000 1.249 36 K HN 0.852 nan 8.250 nan 0.000 0.489 37 c N 2.676 121.101 118.600 -0.293 0.000 2.629 37 c HA 0.046 4.616 4.570 0.000 0.000 0.410 37 c C 2.049 176.005 174.090 -0.223 0.000 1.339 37 c CA -0.275 55.876 56.329 -0.297 0.000 1.810 37 c CB 0.112 42.354 42.510 -0.447 0.000 2.549 37 c HN 0.889 nan 8.230 nan 0.000 0.589 38 E N 1.574 121.627 120.200 -0.245 0.000 2.085 38 E HA -0.218 4.132 4.350 0.000 0.000 0.194 38 E C 0.892 177.351 176.600 -0.235 0.000 0.994 38 E CA 1.721 57.947 56.400 -0.291 0.000 0.801 38 E CB 0.007 29.428 29.700 -0.466 0.000 0.743 38 E HN 0.918 nan 8.360 nan 0.000 0.453 39 H N -1.234 117.790 119.070 -0.076 0.000 2.652 39 H HA 0.342 4.898 4.556 0.000 0.000 0.274 39 H C 0.371 175.660 175.328 -0.066 0.000 1.021 39 H CA -0.379 55.635 56.048 -0.056 0.000 1.187 39 H CB 1.235 30.977 29.762 -0.033 0.000 1.505 39 H HN 0.337 nan 8.280 nan 0.000 0.530 40 G N 0.518 109.294 108.800 -0.040 0.000 2.712 40 G HA2 -0.235 3.725 3.960 0.000 0.000 0.683 40 G HA3 -0.235 3.725 3.960 0.000 0.000 0.683 40 G C -0.701 174.141 174.900 -0.097 0.000 1.320 40 G CA -1.001 44.043 45.100 -0.093 0.000 0.847 40 G HN 0.176 nan 8.290 nan 0.000 0.553 41 F N 1.167 121.129 119.950 0.021 0.000 2.529 41 F HA 0.347 4.874 4.527 -0.000 0.000 0.365 41 F C 1.410 177.280 175.800 0.116 0.000 1.102 41 F CA 0.668 58.709 58.000 0.067 0.000 1.271 41 F CB 0.977 39.997 39.000 0.034 0.000 1.120 41 F HN 0.604 nan 8.300 nan 0.000 0.579 42 K N 4.438 125.079 120.400 0.403 0.000 2.484 42 K HA 0.070 4.390 4.320 0.000 0.000 0.280 42 K C -0.768 176.093 176.600 0.435 0.000 1.013 42 K CA -0.041 56.461 56.287 0.359 0.000 1.029 42 K CB 0.422 33.101 32.500 0.300 0.000 0.902 42 K HN 0.563 nan 8.250 nan 0.000 0.481 43 K N 3.663 124.228 120.400 0.275 0.000 2.207 43 K HA 0.140 4.460 4.320 0.000 0.000 0.255 43 K C -0.575 176.096 176.600 0.119 0.000 0.941 43 K CA -1.026 55.342 56.287 0.134 0.000 0.825 43 K CB 1.267 33.813 32.500 0.077 0.000 1.119 43 K HN 0.764 nan 8.250 nan 0.000 0.430 44 D N 0.601 120.960 120.400 -0.068 0.000 2.432 44 D HA 0.041 4.681 4.640 0.000 0.000 0.258 44 D C -0.002 176.296 176.300 -0.003 0.000 1.146 44 D CA -0.352 53.633 54.000 -0.024 0.000 1.015 44 D CB 0.654 41.335 40.800 -0.199 0.000 1.107 44 D HN 0.420 nan 8.370 nan 0.000 0.529 45 D N -0.906 119.505 120.400 0.018 0.000 2.271 45 D HA -0.172 4.468 4.640 0.000 0.000 0.207 45 D C 0.696 176.993 176.300 -0.005 0.000 0.983 45 D CA 1.198 55.206 54.000 0.013 0.000 0.878 45 D CB -0.207 40.604 40.800 0.019 0.000 0.920 45 D HN 0.376 nan 8.370 nan 0.000 0.479 46 N N -0.921 117.763 118.700 -0.025 0.000 2.336 46 N HA 0.199 4.939 4.740 0.000 0.000 0.189 46 N C 1.317 176.809 175.510 -0.031 0.000 1.113 46 N CA 0.680 53.712 53.050 -0.029 0.000 0.858 46 N CB 0.999 39.461 38.487 -0.041 0.000 0.970 46 N HN 0.206 nan 8.380 nan 0.000 0.471 47 G N -0.714 108.069 108.800 -0.030 0.000 2.234 47 G HA2 -0.293 3.667 3.960 0.000 0.000 0.235 47 G HA3 -0.293 3.667 3.960 0.000 0.000 0.235 47 G C 0.275 175.156 174.900 -0.032 0.000 0.997 47 G CA 0.016 45.104 45.100 -0.021 0.000 0.623 47 G HN 0.395 nan 8.290 nan 0.000 0.514 48 c N 2.052 120.611 118.600 -0.068 0.000 2.656 48 c HA 0.557 5.127 4.570 0.000 0.000 0.391 48 c C 0.701 174.730 174.090 -0.102 0.000 1.300 48 c CA -0.384 55.893 56.329 -0.087 0.000 2.302 48 c CB 0.520 42.949 42.510 -0.136 0.000 2.655 48 c HN 0.543 nan 8.230 nan 0.000 0.656 49 E N 0.259 120.439 120.200 -0.035 0.000 2.179 49 E HA 0.294 4.644 4.350 0.000 0.000 0.275 49 E C -1.442 175.189 176.600 0.052 0.000 0.945 49 E CA -0.370 56.065 56.400 0.058 0.000 0.792 49 E CB 0.861 30.631 29.700 0.115 0.000 1.125 49 E HN 0.565 nan 8.360 nan 0.000 0.397 50 Y N 1.204 121.575 120.300 0.118 0.000 2.544 50 Y HA -0.008 4.542 4.550 0.000 0.000 0.330 50 Y C 1.587 177.441 175.900 -0.077 0.000 1.136 50 Y CA 0.249 58.374 58.100 0.042 0.000 1.417 50 Y CB 0.697 39.208 38.460 0.086 0.000 1.229 50 Y HN 0.780 nan 8.280 nan 0.000 0.532 51 A N 2.197 124.910 122.820 -0.178 0.000 1.896 51 A HA -0.290 4.030 4.320 0.000 0.000 0.220 51 A C 1.394 178.750 177.584 -0.381 0.000 1.206 51 A CA 2.043 53.714 52.037 -0.610 0.000 0.647 51 A CB -0.859 17.888 19.000 -0.422 0.000 0.828 51 A HN 0.773 nan 8.150 nan 0.000 0.455 52 c N 0.286 118.886 118.600 -0.001 0.000 3.290 52 c HA 0.668 5.238 4.570 0.000 0.000 0.206 52 c C -0.676 173.619 174.090 0.341 0.000 1.639 52 c CA -0.735 55.750 56.329 0.261 0.000 1.408 52 c CB -1.834 40.766 42.510 0.149 0.000 2.197 52 c HN 0.386 nan 8.230 nan 0.000 0.508 53 I N 1.546 122.415 120.570 0.498 0.000 2.571 53 I HA 0.330 4.500 4.170 0.000 0.000 0.289 53 I C -0.181 176.150 176.117 0.356 0.000 1.115 53 I CA -0.233 61.239 61.300 0.288 0.000 1.045 53 I CB 1.679 39.715 38.000 0.061 0.000 1.238 53 I HN 0.171 nan 8.210 nan 0.000 0.424 54 c N 4.041 122.721 118.600 0.132 0.000 2.459 54 c HA 0.690 5.260 4.570 0.000 0.000 0.374 54 c C 1.052 175.186 174.090 0.073 0.000 1.241 54 c CA -0.445 55.903 56.329 0.032 0.000 2.352 54 c CB 1.008 43.465 42.510 -0.087 0.000 2.490 54 c HN 0.819 nan 8.230 nan 0.000 0.583 55 A N 1.892 124.768 122.820 0.092 0.000 2.440 55 A HA 0.246 4.566 4.320 0.000 0.000 0.251 55 A C 0.963 178.646 177.584 0.165 0.000 1.089 55 A CA -0.059 52.053 52.037 0.126 0.000 0.779 55 A CB 0.215 19.295 19.000 0.134 0.000 1.022 55 A HN 0.933 nan 8.150 nan 0.000 0.492 56 D N 0.844 121.324 120.400 0.133 0.000 2.224 56 D HA 0.204 4.844 4.640 0.000 0.000 0.205 56 D C 0.751 177.198 176.300 0.245 0.000 0.965 56 D CA 1.894 55.989 54.000 0.157 0.000 0.852 56 D CB 0.084 40.927 40.800 0.072 0.000 0.947 56 D HN 0.723 nan 8.370 nan 0.000 0.494 57 A N 0.085 122.922 122.820 0.028 0.000 2.609 57 A HA 0.558 4.878 4.320 0.000 0.000 0.291 57 A C -2.755 174.539 177.584 -0.484 0.000 1.096 57 A CA -1.285 50.484 52.037 -0.446 0.000 0.684 57 A CB 0.969 19.843 19.000 -0.210 0.000 1.282 57 A HN -0.229 nan 8.150 nan 0.000 0.412 58 P HA 0.206 nan 4.420 nan 0.000 0.266 58 P C -0.242 176.978 177.300 -0.133 0.000 1.195 58 P CA 0.146 63.081 63.100 -0.277 0.000 0.768 58 P CB 0.438 32.006 31.700 -0.220 0.000 0.838 59 Q N 0.000 119.765 119.800 -0.059 0.000 0.000 59 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 59 Q CA 0.000 55.788 55.803 -0.026 0.000 0.000 59 Q CB 0.000 28.740 28.738 0.003 0.000 0.000 59 Q HN 0.000 nan 8.270 nan 0.000 0.000