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 1dul_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDLNDFLEQX XXXXXXXXXX XXKVLVRXEA IINSXTXKER AKPEIIKGSR DATA SEQUENCE KRRIAAGSGX QVQDVNRLLK QFDDXQRXXK K 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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.933 175.800 0.222 0.000 0.967 1 F CA 0.000 58.076 58.000 0.126 0.000 1.383 1 F CB 0.000 39.053 39.000 0.089 0.000 1.145 2 D N 3.756 123.971 120.400 -0.309 0.000 2.758 2 D HA 0.357 4.997 4.640 0.000 0.000 0.262 2 D C 0.688 176.735 176.300 -0.421 0.000 1.113 2 D CA -0.558 53.320 54.000 -0.203 0.000 1.114 2 D CB 0.562 41.278 40.800 -0.140 0.000 1.363 2 D HN 0.459 nan 8.370 nan 0.000 0.617 3 L N -0.249 120.659 121.223 -0.526 0.000 2.362 3 L HA -0.058 4.282 4.340 0.000 0.000 0.219 3 L C 1.674 178.438 176.870 -0.177 0.000 1.134 3 L CA 0.686 55.266 54.840 -0.433 0.000 0.807 3 L CB -0.528 41.254 42.059 -0.461 0.000 0.927 3 L HN 0.336 nan 8.230 nan 0.000 0.447 4 N N -0.088 118.504 118.700 -0.181 0.000 2.171 4 N HA -0.158 4.582 4.740 0.000 0.000 0.184 4 N C 1.297 176.751 175.510 -0.094 0.000 1.021 4 N CA 1.262 54.246 53.050 -0.109 0.000 0.854 4 N CB -0.129 38.303 38.487 -0.091 0.000 0.994 4 N HN 0.362 nan 8.380 nan 0.000 0.426 5 D N 0.287 120.576 120.400 -0.185 0.000 2.144 5 D HA -0.113 4.527 4.640 0.000 0.000 0.200 5 D C 1.635 177.945 176.300 0.017 0.000 0.978 5 D CA 0.501 54.418 54.000 -0.138 0.000 0.833 5 D CB -0.232 40.362 40.800 -0.344 0.000 0.961 5 D HN 0.144 nan 8.370 nan 0.000 0.470 6 F N 1.516 121.322 119.950 -0.240 0.000 2.259 6 F HA -0.074 4.453 4.527 0.001 0.000 0.298 6 F C 2.029 177.865 175.800 0.060 0.000 1.088 6 F CA 0.356 58.408 58.000 0.087 0.000 1.358 6 F CB -0.307 38.827 39.000 0.223 0.000 1.040 6 F HN -0.143 nan 8.300 nan 0.000 0.505 7 L N 0.538 121.766 121.223 0.009 0.000 2.017 7 L HA -0.164 4.176 4.340 0.000 0.000 0.208 7 L C 2.246 179.067 176.870 -0.081 0.000 1.073 7 L CA 1.946 56.739 54.840 -0.078 0.000 0.745 7 L CB -1.000 41.032 42.059 -0.046 0.000 0.894 7 L HN -0.017 nan 8.230 nan 0.000 0.432 8 E N -0.060 120.122 120.200 -0.029 0.000 2.150 8 E HA -0.122 4.228 4.350 0.000 0.000 0.193 8 E C 1.178 177.772 176.600 -0.010 0.000 0.985 8 E CA 0.369 56.761 56.400 -0.012 0.000 0.814 8 E CB -0.232 29.478 29.700 0.017 0.000 0.752 8 E HN 0.670 nan 8.360 nan 0.000 0.466 24 V N 0.796 120.711 119.914 0.001 0.000 2.302 24 V HA 0.304 4.424 4.120 0.000 0.000 0.243 24 V C 2.932 179.025 176.094 -0.002 0.000 1.036 24 V CA 2.791 65.094 62.300 0.006 0.000 1.020 24 V CB -0.881 30.948 31.823 0.011 0.000 0.657 24 V HN 1.010 nan 8.190 nan 0.000 0.453 25 L N -0.157 121.057 121.223 -0.014 0.000 2.079 25 L HA 0.078 4.418 4.340 0.000 0.000 0.210 25 L C 2.881 179.731 176.870 -0.033 0.000 1.081 25 L CA 3.219 58.038 54.840 -0.035 0.000 0.752 25 L CB -1.900 40.135 42.059 -0.041 0.000 0.896 25 L HN 0.822 nan 8.230 nan 0.000 0.433 26 V N -0.116 119.785 119.914 -0.021 0.000 2.358 26 V HA 0.118 4.238 4.120 0.000 0.000 0.246 26 V C 2.303 178.390 176.094 -0.012 0.000 1.047 26 V CA 2.874 65.163 62.300 -0.017 0.000 1.035 26 V CB -1.358 30.458 31.823 -0.012 0.000 0.658 26 V HN 0.946 nan 8.190 nan 0.000 0.452 30 A N 1.662 124.475 122.820 -0.011 0.000 1.883 30 A HA -0.131 4.189 4.320 0.000 0.000 0.217 30 A C 2.131 179.713 177.584 -0.004 0.000 1.186 30 A CA 1.483 53.516 52.037 -0.007 0.000 0.624 30 A CB -0.692 18.306 19.000 -0.004 0.000 0.822 30 A HN 0.209 nan 8.150 nan 0.000 0.444 31 I N -0.209 120.364 120.570 0.005 0.000 2.208 31 I HA -0.277 3.893 4.170 0.000 0.000 0.245 31 I C 2.224 178.340 176.117 -0.002 0.000 1.097 31 I CA 1.396 62.701 61.300 0.008 0.000 1.363 31 I CB -0.342 37.673 38.000 0.026 0.000 1.051 31 I HN 0.324 nan 8.210 nan 0.000 0.413 32 I N 0.583 121.151 120.570 -0.003 0.000 2.394 32 I HA -0.238 3.932 4.170 0.000 0.000 0.251 32 I C 1.956 178.056 176.117 -0.028 0.000 1.136 32 I CA 0.982 62.270 61.300 -0.020 0.000 1.425 32 I CB -0.554 37.434 38.000 -0.018 0.000 1.079 32 I HN 0.295 nan 8.210 nan 0.000 0.425 33 N N 0.628 119.315 118.700 -0.021 0.000 2.453 33 N HA -0.035 4.705 4.740 0.000 0.000 0.183 33 N C 0.897 176.395 175.510 -0.020 0.000 1.041 33 N CA 0.526 53.564 53.050 -0.021 0.000 0.900 33 N CB 0.020 38.496 38.487 -0.018 0.000 0.961 33 N HN 0.206 nan 8.380 nan 0.000 0.443 39 E N 1.500 121.667 120.200 -0.055 0.000 2.106 39 E HA -0.068 4.282 4.350 0.000 0.000 0.192 39 E C 1.701 178.233 176.600 -0.113 0.000 0.984 39 E CA 0.998 57.355 56.400 -0.071 0.000 0.806 39 E CB 0.108 29.771 29.700 -0.062 0.000 0.750 39 E HN 0.154 nan 8.360 nan 0.000 0.458 40 R N 0.374 120.806 120.500 -0.113 0.000 2.092 40 R HA -0.023 4.317 4.340 0.000 0.000 0.231 40 R C 2.260 178.458 176.300 -0.171 0.000 1.119 40 R CA 1.077 57.081 56.100 -0.159 0.000 0.970 40 R CB -0.146 30.082 30.300 -0.120 0.000 0.864 40 R HN 0.086 nan 8.270 nan 0.000 0.440 41 A N 0.790 123.544 122.820 -0.110 0.000 1.970 41 A HA -0.060 4.260 4.320 0.000 0.000 0.216 41 A C 1.199 178.743 177.584 -0.066 0.000 1.170 41 A CA 0.838 52.826 52.037 -0.081 0.000 0.645 41 A CB 0.180 19.151 19.000 -0.049 0.000 0.816 41 A HN 0.102 nan 8.150 nan 0.000 0.447 42 K N -0.451 119.908 120.400 -0.068 0.000 2.895 42 K HA 0.304 4.624 4.320 0.000 0.000 0.191 42 K C -2.577 173.991 176.600 -0.054 0.000 1.117 42 K CA -1.528 54.737 56.287 -0.037 0.000 0.988 42 K CB 1.175 33.664 32.500 -0.017 0.000 1.181 42 K HN -0.042 nan 8.250 nan 0.000 0.598 43 P HA -0.238 nan 4.420 nan 0.000 0.220 43 P C 0.845 178.131 177.300 -0.023 0.000 1.144 43 P CA 1.071 64.102 63.100 -0.115 0.000 0.800 43 P CB 0.216 31.765 31.700 -0.251 0.000 0.772 44 E N 0.716 120.925 120.200 0.016 0.000 2.333 44 E HA -0.166 4.184 4.350 0.000 0.000 0.198 44 E C 1.765 178.371 176.600 0.009 0.000 1.007 44 E CA 1.050 57.466 56.400 0.027 0.000 0.845 44 E CB -1.142 28.580 29.700 0.037 0.000 0.766 44 E HN 0.423 nan 8.360 nan 0.000 0.507 45 I N -1.325 119.243 120.570 -0.004 0.000 3.291 45 I HA 0.127 4.297 4.170 0.000 0.000 0.279 45 I C 0.984 177.095 176.117 -0.009 0.000 1.294 45 I CA -0.038 61.258 61.300 -0.007 0.000 1.428 45 I CB -0.247 37.745 38.000 -0.012 0.000 1.070 45 I HN -0.179 nan 8.210 nan 0.000 0.478 46 I N 3.936 124.498 120.570 -0.013 0.000 2.372 46 I HA 0.122 4.292 4.170 0.000 0.000 0.298 46 I C 0.378 176.494 176.117 -0.002 0.000 1.137 46 I CA 0.192 61.485 61.300 -0.013 0.000 1.314 46 I CB -0.194 37.793 38.000 -0.021 0.000 1.444 46 I HN 0.178 nan 8.210 nan 0.000 0.541 47 K N 3.742 124.141 120.400 -0.002 0.000 2.531 47 K HA 0.457 4.777 4.320 0.000 0.000 0.265 47 K C 1.378 177.979 176.600 0.002 0.000 1.045 47 K CA -0.352 55.936 56.287 0.002 0.000 1.040 47 K CB -0.049 32.452 32.500 0.002 0.000 1.436 47 K HN 0.438 nan 8.250 nan 0.000 0.571 48 G N 0.586 109.387 108.800 0.003 0.000 2.529 48 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 48 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 48 G C 1.656 176.557 174.900 0.001 0.000 1.177 48 G CA 1.845 46.946 45.100 0.003 0.000 0.773 48 G HN 0.503 nan 8.290 nan 0.000 0.573 49 S N 0.034 115.734 115.700 -0.000 0.000 2.368 49 S HA -0.085 4.385 4.470 0.000 0.000 0.225 49 S C 2.512 177.110 174.600 -0.003 0.000 1.030 49 S CA 1.498 59.697 58.200 -0.001 0.000 0.999 49 S CB -0.209 62.990 63.200 -0.002 0.000 0.844 49 S HN 0.462 nan 8.310 nan 0.000 0.459 50 R N 0.599 121.096 120.500 -0.004 0.000 2.092 50 R HA 0.047 4.387 4.340 0.000 0.000 0.231 50 R C 2.529 178.825 176.300 -0.006 0.000 1.119 50 R CA 1.313 57.409 56.100 -0.007 0.000 0.970 50 R CB -0.169 30.124 30.300 -0.011 0.000 0.864 50 R HN 0.383 nan 8.270 nan 0.000 0.440 51 K N 0.300 120.698 120.400 -0.003 0.000 2.057 51 K HA -0.126 4.194 4.320 0.000 0.000 0.207 51 K C 2.167 178.767 176.600 0.001 0.000 1.049 51 K CA 1.264 57.552 56.287 0.000 0.000 0.931 51 K CB -0.058 32.444 32.500 0.005 0.000 0.714 51 K HN 0.133 nan 8.250 nan 0.000 0.440 52 R N 0.369 120.870 120.500 0.001 0.000 2.081 52 R HA -0.090 4.251 4.340 0.000 0.000 0.235 52 R C 2.471 178.771 176.300 -0.000 0.000 1.131 52 R CA 1.116 57.217 56.100 0.001 0.000 0.960 52 R CB -0.180 30.120 30.300 0.001 0.000 0.856 52 R HN 0.155 nan 8.270 nan 0.000 0.436 53 R N 1.002 121.501 120.500 -0.003 0.000 2.073 53 R HA -0.101 4.239 4.340 0.000 0.000 0.234 53 R C 2.197 178.494 176.300 -0.004 0.000 1.134 53 R CA 1.419 57.517 56.100 -0.004 0.000 0.952 53 R CB -0.223 30.073 30.300 -0.006 0.000 0.850 53 R HN 0.173 nan 8.270 nan 0.000 0.433 54 I N 0.725 121.292 120.570 -0.005 0.000 2.226 54 I HA -0.254 3.916 4.170 0.000 0.000 0.245 54 I C 2.606 178.722 176.117 -0.001 0.000 1.100 54 I CA 1.300 62.597 61.300 -0.006 0.000 1.374 54 I CB -0.363 37.633 38.000 -0.008 0.000 1.057 54 I HN 0.268 nan 8.210 nan 0.000 0.413 55 A N 0.771 123.592 122.820 0.002 0.000 1.858 55 A HA -0.189 4.131 4.320 0.000 0.000 0.216 55 A C 2.549 180.134 177.584 0.003 0.000 1.190 55 A CA 2.014 54.054 52.037 0.004 0.000 0.617 55 A CB -1.044 17.960 19.000 0.006 0.000 0.827 55 A HN 0.417 nan 8.150 nan 0.000 0.443 56 A N -0.659 122.162 122.820 0.001 0.000 1.933 56 A HA 0.115 4.435 4.320 0.000 0.000 0.218 56 A C 2.375 179.959 177.584 -0.001 0.000 1.175 56 A CA 1.921 53.959 52.037 0.001 0.000 0.628 56 A CB -1.355 17.645 19.000 -0.000 0.000 0.814 56 A HN 0.815 nan 8.150 nan 0.000 0.444 57 G N -0.464 108.334 108.800 -0.002 0.000 2.471 57 G HA2 -0.064 3.896 3.960 0.000 0.000 0.219 57 G HA3 -0.064 3.896 3.960 0.000 0.000 0.219 57 G C 1.546 176.444 174.900 -0.003 0.000 1.125 57 G CA 1.491 46.589 45.100 -0.003 0.000 0.775 57 G HN 0.920 nan 8.290 nan 0.000 0.548 58 S N -0.691 115.008 115.700 -0.001 0.000 2.554 58 S HA 0.492 4.962 4.470 0.000 0.000 0.226 58 S C 1.169 175.770 174.600 0.001 0.000 0.980 58 S CA 0.631 58.831 58.200 -0.000 0.000 0.939 58 S CB 0.217 63.418 63.200 0.001 0.000 0.832 58 S HN 1.466 nan 8.310 nan 0.000 0.486 62 V N 1.104 121.024 119.914 0.011 0.000 2.469 62 V HA -0.325 3.795 4.120 0.000 0.000 0.251 62 V C 2.245 178.349 176.094 0.016 0.000 1.064 62 V CA 2.695 65.002 62.300 0.012 0.000 1.066 62 V CB -0.699 31.130 31.823 0.010 0.000 0.667 62 V HN 0.787 nan 8.190 nan 0.000 0.461 63 Q N -0.281 119.529 119.800 0.016 0.000 2.226 63 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 63 Q C 1.565 177.580 176.000 0.025 0.000 0.975 63 Q CA 2.034 57.849 55.803 0.019 0.000 0.866 63 Q CB -0.404 28.343 28.738 0.017 0.000 0.915 63 Q HN 0.556 nan 8.270 nan 0.000 0.440 64 D N 0.770 121.184 120.400 0.025 0.000 2.149 64 D HA -0.085 4.555 4.640 0.000 0.000 0.201 64 D C 2.097 178.421 176.300 0.039 0.000 0.972 64 D CA 1.193 55.212 54.000 0.031 0.000 0.835 64 D CB 0.140 40.955 40.800 0.026 0.000 0.966 64 D HN 0.179 nan 8.370 nan 0.000 0.476 65 V N 2.038 121.971 119.914 0.032 0.000 2.358 65 V HA -0.196 3.925 4.120 0.000 0.000 0.246 65 V C 2.093 178.212 176.094 0.042 0.000 1.047 65 V CA 1.250 63.571 62.300 0.035 0.000 1.035 65 V CB -0.431 31.405 31.823 0.022 0.000 0.658 65 V HN 0.129 nan 8.190 nan 0.000 0.452 66 N N 0.785 119.507 118.700 0.036 0.000 2.120 66 N HA -0.190 4.550 4.740 0.000 0.000 0.188 66 N C 2.119 177.659 175.510 0.050 0.000 1.024 66 N CA 2.179 55.252 53.050 0.038 0.000 0.852 66 N CB -0.496 38.008 38.487 0.029 0.000 1.003 66 N HN 0.581 nan 8.380 nan 0.000 0.424 67 R N 2.104 122.635 120.500 0.051 0.000 2.073 67 R HA 0.009 4.349 4.340 0.000 0.000 0.234 67 R C 2.211 178.566 176.300 0.092 0.000 1.134 67 R CA 1.255 57.392 56.100 0.062 0.000 0.952 67 R CB -1.562 28.771 30.300 0.056 0.000 0.850 67 R HN 0.235 nan 8.270 nan 0.000 0.433 68 L N 0.733 122.020 121.223 0.107 0.000 1.989 68 L HA -0.112 4.228 4.340 0.000 0.000 0.211 68 L C 2.404 179.381 176.870 0.179 0.000 1.071 68 L CA 2.210 57.150 54.840 0.167 0.000 0.749 68 L CB -0.925 41.220 42.059 0.144 0.000 0.890 68 L HN 0.491 nan 8.230 nan 0.000 0.431 69 L N 0.058 121.355 121.223 0.124 0.000 2.079 69 L HA -0.248 4.093 4.340 0.000 0.000 0.210 69 L C 2.660 179.609 176.870 0.131 0.000 1.081 69 L CA 1.502 56.423 54.840 0.135 0.000 0.752 69 L CB -0.627 41.483 42.059 0.085 0.000 0.896 69 L HN 0.288 nan 8.230 nan 0.000 0.433 70 K N 0.545 120.992 120.400 0.080 0.000 2.026 70 K HA -0.189 4.131 4.320 0.000 0.000 0.208 70 K C 2.082 178.685 176.600 0.005 0.000 1.048 70 K CA 1.581 57.890 56.287 0.036 0.000 0.929 70 K CB -0.216 32.303 32.500 0.033 0.000 0.713 70 K HN 0.266 nan 8.250 nan 0.000 0.439 71 Q N -0.833 118.998 119.800 0.052 0.000 2.096 71 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 71 Q C 2.026 177.928 176.000 -0.162 0.000 0.982 71 Q CA 1.820 57.657 55.803 0.057 0.000 0.850 71 Q CB -0.374 28.502 28.738 0.230 0.000 0.901 71 Q HN 0.411 nan 8.270 nan 0.000 0.422 72 F N 1.994 121.691 119.950 -0.422 0.000 2.095 72 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 72 F C 1.721 177.261 175.800 -0.433 0.000 1.104 72 F CA 2.052 59.480 58.000 -0.953 0.000 1.232 72 F CB -0.407 38.222 39.000 -0.618 0.000 0.987 72 F HN 0.031 nan 8.300 nan 0.000 0.475 73 D N 0.268 120.353 120.400 -0.524 0.000 2.123 73 D HA -0.162 4.478 4.640 0.000 0.000 0.196 73 D C 0.818 176.876 176.300 -0.403 0.000 0.992 73 D CA 1.272 54.978 54.000 -0.489 0.000 0.833 73 D CB -0.358 40.356 40.800 -0.144 0.000 0.954 73 D HN 0.270 nan 8.370 nan 0.000 0.455 81 K N 0.000 120.348 120.400 -0.086 0.000 0.000 81 K HA 0.000 4.320 4.320 0.000 0.000 0.000 81 K CA 0.000 56.248 56.287 -0.065 0.000 0.000 81 K CB 0.000 32.461 32.500 -0.065 0.000 0.000 81 K HN 0.000 nan 8.250 nan 0.000 0.000