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 3fxd_1_A DATA FIRST_RESID 4 DATA SEQUENCE QLSDEQKETI LKALNDAIEK GPWDKSNFLR VIGKKLIAIR DRFLKRIGA 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.016 176.000 0.026 0.000 1.003 4 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 4 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 5 L N 2.154 123.398 121.223 0.036 0.000 2.350 5 L HA 0.583 4.923 4.340 -0.000 0.000 0.275 5 L C 0.122 177.013 176.870 0.036 0.000 1.099 5 L CA 0.369 55.238 54.840 0.049 0.000 0.808 5 L CB 1.480 43.591 42.059 0.086 0.000 1.149 5 L HN 0.416 nan 8.230 nan 0.000 0.442 6 S N 0.529 116.251 115.700 0.037 0.000 2.713 6 S HA 0.309 4.779 4.470 -0.000 0.000 0.283 6 S C 0.541 175.160 174.600 0.032 0.000 1.161 6 S CA -0.650 57.566 58.200 0.027 0.000 0.999 6 S CB 1.012 64.226 63.200 0.023 0.000 1.039 6 S HN 0.594 nan 8.310 nan 0.000 0.548 7 D N 0.531 120.943 120.400 0.020 0.000 2.218 7 D HA -0.067 4.573 4.640 -0.000 0.000 0.204 7 D C 1.670 177.989 176.300 0.031 0.000 0.976 7 D CA 1.307 55.318 54.000 0.019 0.000 0.853 7 D CB -0.128 40.677 40.800 0.009 0.000 0.939 7 D HN 0.823 nan 8.370 nan 0.000 0.481 8 E N 0.103 120.321 120.200 0.030 0.000 2.107 8 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 8 E C 1.768 178.395 176.600 0.045 0.000 0.982 8 E CA 0.721 57.140 56.400 0.032 0.000 0.809 8 E CB 0.178 29.892 29.700 0.024 0.000 0.756 8 E HN 0.342 nan 8.360 nan 0.000 0.459 9 Q N 0.151 119.983 119.800 0.054 0.000 2.062 9 Q HA -0.096 4.244 4.340 -0.000 0.000 0.196 9 Q C 2.156 178.230 176.000 0.124 0.000 0.967 9 Q CA 1.066 56.911 55.803 0.069 0.000 0.832 9 Q CB 0.052 28.829 28.738 0.065 0.000 0.899 9 Q HN 0.123 nan 8.270 nan 0.000 0.442 10 K N 1.049 121.544 120.400 0.159 0.000 2.063 10 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 10 K C 1.941 178.681 176.600 0.234 0.000 1.048 10 K CA 1.348 57.799 56.287 0.273 0.000 0.928 10 K CB -0.088 32.472 32.500 0.100 0.000 0.713 10 K HN 0.200 nan 8.250 nan 0.000 0.442 11 E N 0.164 120.436 120.200 0.120 0.000 2.338 11 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 11 E C 1.697 178.346 176.600 0.081 0.000 1.007 11 E CA 1.006 57.460 56.400 0.089 0.000 0.849 11 E CB 0.221 29.952 29.700 0.051 0.000 0.774 11 E HN 0.194 nan 8.360 nan 0.000 0.506 12 T N -0.876 113.724 114.554 0.076 0.000 3.040 12 T HA 0.115 4.464 4.350 -0.000 0.000 0.252 12 T C 1.666 176.384 174.700 0.030 0.000 1.064 12 T CA 0.093 62.220 62.100 0.045 0.000 1.110 12 T CB 0.061 68.946 68.868 0.029 0.000 0.921 12 T HN 0.129 nan 8.240 nan 0.000 0.480 13 I N 0.862 121.452 120.570 0.033 0.000 2.500 13 I HA 0.032 4.202 4.170 -0.000 0.000 0.252 13 I C 2.183 178.272 176.117 -0.047 0.000 1.142 13 I CA 0.533 61.786 61.300 -0.077 0.000 1.451 13 I CB -0.184 37.662 38.000 -0.258 0.000 1.093 13 I HN 0.265 nan 8.210 nan 0.000 0.430 14 L N 1.374 122.684 121.223 0.144 0.000 2.056 14 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 14 L C 2.423 179.345 176.870 0.087 0.000 1.078 14 L CA 1.935 56.892 54.840 0.194 0.000 0.749 14 L CB -0.672 41.540 42.059 0.256 0.000 0.901 14 L HN 0.076 nan 8.230 nan 0.000 0.433 15 K N -0.679 119.760 120.400 0.065 0.000 2.057 15 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 15 K C 2.012 178.630 176.600 0.029 0.000 1.050 15 K CA 1.213 57.526 56.287 0.044 0.000 0.935 15 K CB -0.241 32.281 32.500 0.037 0.000 0.715 15 K HN 0.429 nan 8.250 nan 0.000 0.439 16 A N 1.432 124.259 122.820 0.013 0.000 1.883 16 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 16 A C 2.128 179.714 177.584 0.004 0.000 1.186 16 A CA 1.493 53.531 52.037 0.001 0.000 0.624 16 A CB -0.694 18.291 19.000 -0.024 0.000 0.822 16 A HN 0.335 nan 8.150 nan 0.000 0.444 17 L N -0.383 120.832 121.223 -0.013 0.000 2.017 17 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 17 L C 2.383 179.266 176.870 0.021 0.000 1.073 17 L CA 1.350 56.182 54.840 -0.013 0.000 0.745 17 L CB -0.612 41.427 42.059 -0.032 0.000 0.894 17 L HN 0.395 nan 8.230 nan 0.000 0.432 18 N N -0.173 118.549 118.700 0.035 0.000 2.166 18 N HA -0.215 4.525 4.740 -0.000 0.000 0.186 18 N C 1.493 177.038 175.510 0.059 0.000 1.019 18 N CA 1.574 54.652 53.050 0.046 0.000 0.856 18 N CB -0.338 38.176 38.487 0.046 0.000 0.993 18 N HN 0.344 nan 8.380 nan 0.000 0.426 19 D N 0.680 121.112 120.400 0.053 0.000 2.117 19 D HA -0.021 4.619 4.640 -0.000 0.000 0.197 19 D C 1.780 178.134 176.300 0.089 0.000 0.987 19 D CA 1.278 55.313 54.000 0.057 0.000 0.829 19 D CB -0.076 40.748 40.800 0.040 0.000 0.961 19 D HN 0.207 nan 8.370 nan 0.000 0.460 20 A N 0.013 122.897 122.820 0.107 0.000 1.930 20 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 20 A C 2.444 180.245 177.584 0.362 0.000 1.175 20 A CA 1.015 53.167 52.037 0.192 0.000 0.627 20 A CB -0.737 18.354 19.000 0.153 0.000 0.815 20 A HN 0.374 nan 8.150 nan 0.000 0.443 21 I N -0.608 120.103 120.570 0.236 0.000 2.315 21 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 21 I C 2.594 178.908 176.117 0.329 0.000 1.117 21 I CA 1.725 63.177 61.300 0.253 0.000 1.404 21 I CB -0.154 37.885 38.000 0.065 0.000 1.071 21 I HN 0.563 nan 8.210 nan 0.000 0.419 22 E N 1.870 122.182 120.200 0.186 0.000 2.046 22 E HA -0.264 4.086 4.350 -0.000 0.000 0.190 22 E C 2.042 178.688 176.600 0.076 0.000 0.982 22 E CA 1.422 57.893 56.400 0.119 0.000 0.800 22 E CB 0.108 29.851 29.700 0.071 0.000 0.756 22 E HN 0.538 nan 8.360 nan 0.000 0.449 23 K N -0.159 120.276 120.400 0.059 0.000 2.361 23 K HA 0.184 4.503 4.320 -0.000 0.000 0.196 23 K C 0.981 177.486 176.600 -0.158 0.000 1.039 23 K CA 0.507 56.778 56.287 -0.028 0.000 1.001 23 K CB 0.231 32.723 32.500 -0.013 0.000 0.795 23 K HN 0.057 nan 8.250 nan 0.000 0.495 24 G N 2.511 111.182 108.800 -0.215 0.000 2.664 24 G HA2 0.127 4.087 3.960 -0.000 0.000 0.242 24 G HA3 0.127 4.087 3.960 -0.000 0.000 0.242 24 G C -1.951 172.230 174.900 -1.198 0.000 1.225 24 G CA -1.265 43.298 45.100 -0.896 0.000 0.849 24 G HN 0.147 nan 8.290 nan 0.000 0.581 25 P HA 0.094 nan 4.420 nan 0.000 0.228 25 P C 0.097 177.062 177.300 -0.559 0.000 1.764 25 P CA -0.337 62.342 63.100 -0.701 0.000 0.929 25 P CB -0.383 31.032 31.700 -0.475 0.000 1.675 26 W N -0.015 121.264 121.300 -0.035 0.000 2.721 26 W HA -0.008 4.652 4.660 -0.000 0.000 0.245 26 W C 0.859 177.357 176.519 -0.035 0.000 1.276 26 W CA -0.169 57.146 57.345 -0.049 0.000 1.342 26 W CB -0.405 29.024 29.460 -0.052 0.000 1.135 26 W HN 0.046 nan 8.180 nan 0.000 0.654 27 D N -0.489 119.958 120.400 0.079 0.000 2.398 27 D HA -0.029 4.611 4.640 -0.000 0.000 0.210 27 D C 1.899 178.216 176.300 0.029 0.000 1.094 27 D CA 0.368 54.404 54.000 0.059 0.000 0.839 27 D CB -0.024 40.797 40.800 0.035 0.000 0.963 27 D HN -0.016 nan 8.370 nan 0.000 0.506 28 K N 0.691 121.093 120.400 0.003 0.000 2.362 28 K HA 0.016 4.336 4.320 -0.000 0.000 0.200 28 K C 0.846 177.469 176.600 0.040 0.000 1.046 28 K CA 0.432 56.720 56.287 0.002 0.000 0.952 28 K CB 0.113 32.593 32.500 -0.034 0.000 0.753 28 K HN 0.256 nan 8.250 nan 0.000 0.466 29 S N -2.142 113.600 115.700 0.070 0.000 2.595 29 S HA 0.256 4.726 4.470 -0.000 0.000 0.270 29 S C 0.235 174.903 174.600 0.113 0.000 1.145 29 S CA -0.868 57.391 58.200 0.097 0.000 0.825 29 S CB 0.618 63.900 63.200 0.136 0.000 1.107 29 S HN 0.056 nan 8.310 nan 0.000 0.461 30 N N -0.371 118.400 118.700 0.119 0.000 2.120 30 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 30 N C 1.389 176.992 175.510 0.154 0.000 1.024 30 N CA 1.589 54.707 53.050 0.114 0.000 0.852 30 N CB -0.333 38.216 38.487 0.103 0.000 1.003 30 N HN 0.508 nan 8.380 nan 0.000 0.424 31 F N 1.984 121.966 119.950 0.053 0.000 2.069 31 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 31 F C 1.875 177.733 175.800 0.097 0.000 1.113 31 F CA 1.107 59.143 58.000 0.060 0.000 1.214 31 F CB -0.506 38.526 39.000 0.054 0.000 0.978 31 F HN -0.068 nan 8.300 nan 0.000 0.474 32 L N 0.892 122.063 121.223 -0.086 0.000 2.191 32 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 32 L C 2.576 179.496 176.870 0.083 0.000 1.103 32 L CA 1.482 56.292 54.840 -0.049 0.000 0.769 32 L CB -1.459 40.683 42.059 0.138 0.000 0.908 32 L HN 0.264 nan 8.230 nan 0.000 0.438 33 R N -0.904 119.627 120.500 0.051 0.000 2.075 33 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 33 R C 2.146 178.412 176.300 -0.056 0.000 1.126 33 R CA 1.274 57.404 56.100 0.051 0.000 0.963 33 R CB -0.014 30.316 30.300 0.050 0.000 0.858 33 R HN 0.201 nan 8.270 nan 0.000 0.435 34 V N 1.554 121.409 119.914 -0.098 0.000 2.343 34 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 34 V C 2.412 178.369 176.094 -0.228 0.000 1.051 34 V CA 1.406 63.629 62.300 -0.128 0.000 1.036 34 V CB -0.392 31.382 31.823 -0.081 0.000 0.654 34 V HN 0.322 nan 8.190 nan 0.000 0.451 35 I N 1.155 121.519 120.570 -0.344 0.000 2.226 35 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 35 I C 2.648 178.373 176.117 -0.654 0.000 1.100 35 I CA 2.028 63.062 61.300 -0.443 0.000 1.374 35 I CB -1.918 35.815 38.000 -0.444 0.000 1.057 35 I HN 0.395 nan 8.210 nan 0.000 0.413 36 G N 0.948 109.314 108.800 -0.725 0.000 2.432 36 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.219 36 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.219 36 G C 1.753 176.342 174.900 -0.519 0.000 1.135 36 G CA 0.340 44.827 45.100 -1.021 0.000 0.767 36 G HN 0.225 nan 8.290 nan 0.000 0.550 37 K N 0.653 120.873 120.400 -0.300 0.000 2.057 37 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 37 K C 2.321 178.806 176.600 -0.192 0.000 1.049 37 K CA 1.219 57.394 56.287 -0.187 0.000 0.931 37 K CB -0.274 32.156 32.500 -0.117 0.000 0.714 37 K HN 0.261 nan 8.250 nan 0.000 0.440 38 K N 1.341 121.607 120.400 -0.224 0.000 2.097 38 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 38 K C 1.978 178.457 176.600 -0.201 0.000 1.049 38 K CA 0.873 57.050 56.287 -0.184 0.000 0.933 38 K CB -0.473 31.918 32.500 -0.182 0.000 0.717 38 K HN -0.066 nan 8.250 nan 0.000 0.442 39 L N 0.668 121.708 121.223 -0.304 0.000 2.083 39 L HA -0.026 4.313 4.340 -0.000 0.000 0.209 39 L C 2.090 178.849 176.870 -0.184 0.000 1.083 39 L CA 1.498 56.168 54.840 -0.283 0.000 0.752 39 L CB -0.349 41.436 42.059 -0.456 0.000 0.899 39 L HN 0.246 nan 8.230 nan 0.000 0.433 40 I N -1.321 119.140 120.570 -0.181 0.000 2.252 40 I HA -0.272 3.897 4.170 -0.000 0.000 0.245 40 I C 2.463 178.540 176.117 -0.066 0.000 1.102 40 I CA 1.068 62.306 61.300 -0.103 0.000 1.385 40 I CB -0.434 37.510 38.000 -0.093 0.000 1.064 40 I HN 0.243 nan 8.210 nan 0.000 0.414 41 A N 0.825 123.599 122.820 -0.076 0.000 1.969 41 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 41 A C 2.264 179.829 177.584 -0.031 0.000 1.169 41 A CA 1.283 53.291 52.037 -0.047 0.000 0.635 41 A CB -0.666 18.302 19.000 -0.054 0.000 0.810 41 A HN 0.379 nan 8.150 nan 0.000 0.445 42 I N -1.172 119.368 120.570 -0.050 0.000 2.286 42 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 42 I C 2.725 178.850 176.117 0.014 0.000 1.104 42 I CA 1.054 62.335 61.300 -0.032 0.000 1.397 42 I CB -0.304 37.653 38.000 -0.072 0.000 1.072 42 I HN 0.278 nan 8.210 nan 0.000 0.417 43 R N 1.287 121.789 120.500 0.003 0.000 2.075 43 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 43 R C 1.562 177.921 176.300 0.097 0.000 1.126 43 R CA 1.861 57.998 56.100 0.061 0.000 0.963 43 R CB -0.533 29.780 30.300 0.023 0.000 0.858 43 R HN 0.297 nan 8.270 nan 0.000 0.435 44 D N 0.047 120.474 120.400 0.044 0.000 2.178 44 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 44 D C 1.949 178.274 176.300 0.042 0.000 0.974 44 D CA 0.592 54.612 54.000 0.032 0.000 0.841 44 D CB -0.180 40.624 40.800 0.007 0.000 0.953 44 D HN 0.037 nan 8.370 nan 0.000 0.478 45 R N 0.038 120.572 120.500 0.057 0.000 2.075 45 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 45 R C 2.092 178.458 176.300 0.110 0.000 1.126 45 R CA 0.528 56.665 56.100 0.062 0.000 0.963 45 R CB -0.906 29.427 30.300 0.055 0.000 0.858 45 R HN 0.222 nan 8.270 nan 0.000 0.435 46 F N 1.159 121.096 119.950 -0.021 0.000 2.146 46 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 46 F C 2.078 177.870 175.800 -0.014 0.000 1.096 46 F CA 1.120 59.110 58.000 -0.017 0.000 1.275 46 F CB -0.428 38.562 39.000 -0.017 0.000 1.008 46 F HN -0.067 nan 8.300 nan 0.000 0.480 47 L N 0.283 121.475 121.223 -0.053 0.000 2.046 47 L HA -0.260 4.079 4.340 -0.000 0.000 0.208 47 L C 2.618 179.400 176.870 -0.147 0.000 1.077 47 L CA 1.917 56.667 54.840 -0.149 0.000 0.747 47 L CB -0.776 41.259 42.059 -0.040 0.000 0.896 47 L HN 0.120 nan 8.230 nan 0.000 0.432 48 K N 0.214 120.568 120.400 -0.077 0.000 2.103 48 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 48 K C 2.264 178.812 176.600 -0.088 0.000 1.048 48 K CA 1.409 57.658 56.287 -0.063 0.000 0.930 48 K CB 0.028 32.510 32.500 -0.029 0.000 0.716 48 K HN 0.215 nan 8.250 nan 0.000 0.444 49 R N 0.659 121.090 120.500 -0.114 0.000 2.061 49 R HA -0.067 4.273 4.340 -0.000 0.000 0.230 49 R C 2.512 178.706 176.300 -0.178 0.000 1.140 49 R CA 1.844 57.872 56.100 -0.120 0.000 0.940 49 R CB -0.550 29.698 30.300 -0.087 0.000 0.839 49 R HN 0.428 nan 8.270 nan 0.000 0.429 50 I N -2.109 118.265 120.570 -0.327 0.000 2.850 50 I HA -0.006 4.163 4.170 -0.000 0.000 0.266 50 I C 1.758 177.764 176.117 -0.185 0.000 1.257 50 I CA 1.609 62.728 61.300 -0.301 0.000 1.465 50 I CB -0.437 37.274 38.000 -0.482 0.000 1.091 50 I HN 0.072 nan 8.210 nan 0.000 0.467 51 G N 0.858 109.564 108.800 -0.156 0.000 2.603 51 G HA2 0.405 4.365 3.960 -0.000 0.000 0.214 51 G HA3 0.405 4.365 3.960 -0.000 0.000 0.214 51 G C 0.954 175.810 174.900 -0.073 0.000 1.140 51 G CA 0.385 45.425 45.100 -0.101 0.000 0.800 51 G HN 0.581 nan 8.290 nan 0.000 0.533 52 A N 0.000 122.776 122.820 -0.073 0.000 2.254 52 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 52 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 52 A CB 0.000 18.973 19.000 -0.046 0.000 0.831 52 A HN 0.000 nan 8.150 nan 0.000 0.486