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 1q3l_1_A DATA FIRST_RESID 23 DATA SEQUENCE EYAVEKIIDR RVRKGMVEYY LKWKGYPETE NTWEPENNLD CQDLIQQYEA DATA SEQUENCE SR 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.316 176.600 -0.473 0.000 1.382 23 E CA 0.000 56.259 56.400 -0.235 0.000 0.976 23 E CB 0.000 29.453 29.700 -0.412 0.000 0.812 24 Y N 0.422 120.719 120.300 -0.006 0.000 2.524 24 Y HA 0.658 5.196 4.550 -0.019 0.000 0.347 24 Y C 0.113 176.150 175.900 0.228 0.000 1.005 24 Y CA -1.257 56.858 58.100 0.025 0.000 1.025 24 Y CB 1.410 39.697 38.460 -0.288 0.000 1.275 24 Y HN 0.016 nan 8.280 nan 0.000 0.460 25 A N 1.711 124.750 122.820 0.365 0.000 2.477 25 A HA 0.519 4.831 4.320 -0.013 0.000 0.246 25 A C -0.640 177.150 177.584 0.343 0.000 1.078 25 A CA -0.313 51.893 52.037 0.282 0.000 0.770 25 A CB -0.133 18.985 19.000 0.198 0.000 1.011 25 A HN 0.519 nan 8.150 nan 0.000 0.494 26 V N 3.222 123.237 119.914 0.168 0.000 2.394 26 V HA 0.165 4.278 4.120 -0.013 0.000 0.282 26 V C 1.237 177.309 176.094 -0.037 0.000 1.031 26 V CA -0.089 62.202 62.300 -0.016 0.000 0.881 26 V CB 1.134 32.855 31.823 -0.170 0.000 0.982 26 V HN 1.195 nan 8.190 nan 0.000 0.451 27 E N 4.241 124.400 120.200 -0.068 0.000 2.033 27 E HA -0.006 4.336 4.350 -0.013 0.000 0.189 27 E C 0.464 177.005 176.600 -0.098 0.000 0.979 27 E CA 0.970 57.336 56.400 -0.056 0.000 0.802 27 E CB 0.376 30.057 29.700 -0.032 0.000 0.763 27 E HN 0.790 nan 8.360 nan 0.000 0.449 28 K N -0.997 119.301 120.400 -0.170 0.000 2.625 28 K HA 0.300 4.612 4.320 -0.013 0.000 0.284 28 K C -1.498 174.955 176.600 -0.245 0.000 0.984 28 K CA -0.812 55.381 56.287 -0.157 0.000 0.865 28 K CB 0.681 33.125 32.500 -0.093 0.000 1.468 28 K HN -0.149 nan 8.250 nan 0.000 0.407 29 I N 2.684 123.126 120.570 -0.213 0.000 2.371 29 I HA 0.211 4.373 4.170 -0.013 0.000 0.290 29 I C 0.982 177.012 176.117 -0.144 0.000 1.028 29 I CA -0.396 60.732 61.300 -0.286 0.000 1.345 29 I CB 0.859 38.593 38.000 -0.444 0.000 1.407 29 I HN 0.702 nan 8.210 nan 0.000 0.501 30 I N 2.869 123.338 120.570 -0.168 0.000 2.731 30 I HA 0.122 4.284 4.170 -0.013 0.000 0.260 30 I C 0.362 176.537 176.117 0.098 0.000 1.138 30 I CA 0.714 62.009 61.300 -0.009 0.000 1.461 30 I CB 0.206 38.198 38.000 -0.013 0.000 1.128 30 I HN 0.572 nan 8.210 nan 0.000 0.438 31 D N -0.509 119.871 120.400 -0.033 0.000 2.692 31 D HA 0.394 5.026 4.640 -0.013 0.000 0.290 31 D C -1.261 175.073 176.300 0.058 0.000 1.281 31 D CA -0.585 53.473 54.000 0.097 0.000 0.804 31 D CB 2.025 42.886 40.800 0.102 0.000 1.331 31 D HN -0.153 nan 8.370 nan 0.000 0.432 32 R N 0.474 121.149 120.500 0.290 0.000 2.698 32 R HA 0.743 5.075 4.340 -0.013 0.000 0.275 32 R C -0.990 175.453 176.300 0.238 0.000 1.001 32 R CA -0.626 55.605 56.100 0.218 0.000 0.896 32 R CB 1.934 32.288 30.300 0.091 0.000 1.218 32 R HN 0.663 nan 8.270 nan 0.000 0.462 33 R N 0.808 121.334 120.500 0.044 0.000 2.752 33 R HA 0.523 4.855 4.340 -0.013 0.000 0.271 33 R C -1.798 174.388 176.300 -0.189 0.000 1.026 33 R CA -0.918 55.091 56.100 -0.151 0.000 0.901 33 R CB 1.498 31.520 30.300 -0.464 0.000 1.243 33 R HN 0.228 nan 8.270 nan 0.000 0.463 34 V N 1.629 121.438 119.914 -0.175 0.000 2.448 34 V HA 0.614 4.726 4.120 -0.013 0.000 0.295 34 V C -0.479 175.512 176.094 -0.172 0.000 1.025 34 V CA -0.844 61.366 62.300 -0.149 0.000 0.859 34 V CB 1.514 33.278 31.823 -0.098 0.000 0.988 34 V HN 0.577 nan 8.190 nan 0.000 0.431 35 R N 3.561 123.965 120.500 -0.160 0.000 2.514 35 R HA 0.447 4.779 4.340 -0.013 0.000 0.296 35 R C -0.121 176.119 176.300 -0.100 0.000 1.012 35 R CA -0.777 55.231 56.100 -0.154 0.000 0.897 35 R CB 1.553 31.731 30.300 -0.204 0.000 1.184 35 R HN 0.766 nan 8.270 nan 0.000 0.440 36 K N 0.934 121.286 120.400 -0.081 0.000 3.069 36 K HA -0.255 4.057 4.320 -0.013 0.000 0.267 36 K C 0.591 177.164 176.600 -0.046 0.000 1.082 36 K CA 0.975 57.228 56.287 -0.055 0.000 0.782 36 K CB -1.175 31.297 32.500 -0.047 0.000 1.230 36 K HN 1.168 nan 8.250 nan 0.000 0.488 37 G N -0.527 108.242 108.800 -0.051 0.000 2.162 37 G HA2 -0.309 3.643 3.960 -0.013 0.000 0.260 37 G HA3 -0.309 3.643 3.960 -0.013 0.000 0.260 37 G C 0.015 174.892 174.900 -0.038 0.000 0.976 37 G CA 0.689 45.765 45.100 -0.040 0.000 0.655 37 G HN 0.197 nan 8.290 nan 0.000 0.533 38 M N 0.778 120.348 119.600 -0.049 0.000 2.294 38 M HA 0.482 4.954 4.480 -0.013 0.000 0.335 38 M C 0.473 176.727 176.300 -0.076 0.000 1.079 38 M CA -1.000 54.274 55.300 -0.045 0.000 0.982 38 M CB 1.640 34.222 32.600 -0.030 0.000 1.651 38 M HN -0.095 nan 8.290 nan 0.000 0.437 39 V N 3.578 123.442 119.914 -0.084 0.000 2.521 39 V HA 0.074 4.186 4.120 -0.013 0.000 0.286 39 V C 0.477 176.459 176.094 -0.187 0.000 1.034 39 V CA 0.104 62.304 62.300 -0.166 0.000 1.045 39 V CB -0.063 31.651 31.823 -0.181 0.000 0.974 39 V HN 0.741 nan 8.190 nan 0.000 0.480 40 E N 3.550 123.623 120.200 -0.211 0.000 2.256 40 E HA 0.557 4.899 4.350 -0.013 0.000 0.267 40 E C -1.735 174.847 176.600 -0.030 0.000 0.892 40 E CA -0.728 55.653 56.400 -0.031 0.000 0.775 40 E CB 2.448 32.209 29.700 0.101 0.000 1.207 40 E HN 0.593 nan 8.360 nan 0.000 0.420 41 Y N 0.601 121.053 120.300 0.252 0.000 2.429 41 Y HA 0.251 4.807 4.550 0.010 0.000 0.342 41 Y C -0.788 175.054 175.900 -0.097 0.000 1.004 41 Y CA -0.910 57.222 58.100 0.054 0.000 1.075 41 Y CB 1.183 39.553 38.460 -0.150 0.000 1.214 41 Y HN 0.499 nan 8.280 nan 0.000 0.455 42 Y N 4.378 124.325 120.300 -0.589 0.000 2.383 42 Y HA 0.544 5.087 4.550 -0.011 0.000 0.344 42 Y C -1.120 174.402 175.900 -0.629 0.000 0.986 42 Y CA -1.039 56.422 58.100 -1.064 0.000 1.175 42 Y CB 0.258 37.632 38.460 -1.809 0.000 1.152 42 Y HN 0.470 nan 8.280 nan 0.000 0.511 43 L N 6.165 126.862 121.223 -0.878 0.000 2.317 43 L HA 0.449 4.781 4.340 -0.013 0.000 0.281 43 L C -0.548 175.724 176.870 -0.997 0.000 1.024 43 L CA -1.318 52.971 54.840 -0.919 0.000 0.810 43 L CB 1.611 42.937 42.059 -1.221 0.000 1.240 43 L HN 0.424 nan 8.230 nan 0.000 0.427 44 K N 2.245 122.224 120.400 -0.700 0.000 2.248 44 K HA 0.279 4.591 4.320 -0.013 0.000 0.281 44 K C -1.465 174.886 176.600 -0.414 0.000 1.054 44 K CA -0.062 55.948 56.287 -0.462 0.000 0.903 44 K CB 0.498 32.848 32.500 -0.251 0.000 1.077 44 K HN 0.297 nan 8.250 nan 0.000 0.474 45 W N 4.240 125.453 121.300 -0.145 0.000 2.365 45 W HA 0.318 4.973 4.660 -0.009 0.000 0.316 45 W C 0.345 176.912 176.519 0.081 0.000 1.164 45 W CA -0.745 56.550 57.345 -0.085 0.000 1.204 45 W CB 0.814 30.111 29.460 -0.272 0.000 1.213 45 W HN 0.406 nan 8.180 nan 0.000 0.539 46 K N 1.972 122.579 120.400 0.345 0.000 2.447 46 K HA 0.253 4.565 4.320 -0.013 0.000 0.281 46 K C 1.135 177.915 176.600 0.300 0.000 1.031 46 K CA 1.131 57.565 56.287 0.245 0.000 1.019 46 K CB 0.136 32.743 32.500 0.178 0.000 0.918 46 K HN 0.834 nan 8.250 nan 0.000 0.476 47 G N 2.904 111.796 108.800 0.152 0.000 2.155 47 G HA2 -0.284 3.668 3.960 -0.013 0.000 0.257 47 G HA3 -0.284 3.668 3.960 -0.013 0.000 0.257 47 G C -0.712 174.123 174.900 -0.110 0.000 0.983 47 G CA 0.394 45.502 45.100 0.013 0.000 0.676 47 G HN 0.582 nan 8.290 nan 0.000 0.528 48 Y N 0.111 120.445 120.300 0.058 0.000 2.509 48 Y HA 0.588 5.127 4.550 -0.018 0.000 0.341 48 Y C -1.857 174.061 175.900 0.030 0.000 1.038 48 Y CA -2.477 55.645 58.100 0.036 0.000 1.089 48 Y CB 1.600 40.081 38.460 0.036 0.000 1.241 48 Y HN -0.046 nan 8.280 nan 0.000 0.468 49 P HA 0.052 nan 4.420 nan 0.000 0.272 49 P C 0.391 177.745 177.300 0.090 0.000 1.240 49 P CA -0.122 63.034 63.100 0.093 0.000 0.791 49 P CB 0.850 32.590 31.700 0.066 0.000 0.978 50 E N 0.363 120.592 120.200 0.048 0.000 2.160 50 E HA -0.163 4.179 4.350 -0.013 0.000 0.195 50 E C 1.589 178.209 176.600 0.034 0.000 0.991 50 E CA 2.015 58.428 56.400 0.021 0.000 0.810 50 E CB -0.994 28.719 29.700 0.021 0.000 0.742 50 E HN 0.638 nan 8.360 nan 0.000 0.466 51 T N -0.236 114.349 114.554 0.052 0.000 2.977 51 T HA -0.100 4.242 4.350 -0.013 0.000 0.271 51 T C 1.393 176.128 174.700 0.058 0.000 1.105 51 T CA 0.781 62.916 62.100 0.059 0.000 1.116 51 T CB 0.026 68.925 68.868 0.053 0.000 0.878 51 T HN 0.001 nan 8.240 nan 0.000 0.509 52 E N 1.269 121.508 120.200 0.064 0.000 2.489 52 E HA 0.139 4.481 4.350 -0.013 0.000 0.193 52 E C -0.076 176.579 176.600 0.091 0.000 1.057 52 E CA -0.148 56.284 56.400 0.054 0.000 0.866 52 E CB -0.207 29.521 29.700 0.048 0.000 0.916 52 E HN 0.542 nan 8.360 nan 0.000 0.500 53 N N 2.281 120.970 118.700 -0.019 0.000 2.412 53 N HA -0.001 4.731 4.740 -0.013 0.000 0.254 53 N C 0.141 175.512 175.510 -0.230 0.000 1.232 53 N CA 0.587 53.448 53.050 -0.315 0.000 0.880 53 N CB 0.674 38.742 38.487 -0.698 0.000 1.076 53 N HN 0.021 nan 8.380 nan 0.000 0.458 54 T N -2.271 112.117 114.554 -0.277 0.000 2.900 54 T HA 0.492 4.834 4.350 -0.013 0.000 0.303 54 T C -0.922 173.760 174.700 -0.029 0.000 1.142 54 T CA -0.905 61.217 62.100 0.036 0.000 1.007 54 T CB 0.681 69.701 68.868 0.252 0.000 1.156 54 T HN 0.354 nan 8.240 nan 0.000 0.490 55 W N 1.606 123.060 121.300 0.257 0.000 2.311 55 W HA 0.530 5.186 4.660 -0.008 0.000 0.310 55 W C 0.414 177.005 176.519 0.121 0.000 1.274 55 W CA -0.234 57.229 57.345 0.197 0.000 1.215 55 W CB 0.782 30.335 29.460 0.155 0.000 1.227 55 W HN 0.511 nan 8.180 nan 0.000 0.523 56 E N 4.790 125.185 120.200 0.325 0.000 2.266 56 E HA 0.322 4.664 4.350 -0.013 0.000 0.268 56 E C -2.401 174.326 176.600 0.212 0.000 0.879 56 E CA -2.287 54.257 56.400 0.240 0.000 0.762 56 E CB 1.560 31.382 29.700 0.203 0.000 1.199 56 E HN 0.064 nan 8.360 nan 0.000 0.422 57 P HA -0.014 nan 4.420 nan 0.000 0.269 57 P C 0.558 177.943 177.300 0.142 0.000 1.209 57 P CA 0.147 63.315 63.100 0.113 0.000 0.776 57 P CB 0.824 32.574 31.700 0.082 0.000 0.876 58 E N 2.206 122.487 120.200 0.135 0.000 2.171 58 E HA -0.271 4.071 4.350 -0.013 0.000 0.197 58 E C 1.017 177.708 176.600 0.153 0.000 0.997 58 E CA 1.553 58.089 56.400 0.227 0.000 0.810 58 E CB -0.917 28.922 29.700 0.232 0.000 0.738 58 E HN 0.468 nan 8.360 nan 0.000 0.467 59 N N 0.448 119.211 118.700 0.105 0.000 2.520 59 N HA -0.048 4.684 4.740 -0.013 0.000 0.185 59 N C 1.049 176.610 175.510 0.084 0.000 1.068 59 N CA 0.526 53.626 53.050 0.082 0.000 0.911 59 N CB 0.014 38.538 38.487 0.062 0.000 0.961 59 N HN 0.150 nan 8.380 nan 0.000 0.446 60 N N 0.049 118.811 118.700 0.104 0.000 2.457 60 N HA 0.044 4.776 4.740 -0.013 0.000 0.180 60 N C -0.586 174.992 175.510 0.114 0.000 1.050 60 N CA 0.419 53.538 53.050 0.115 0.000 0.906 60 N CB 0.180 38.755 38.487 0.147 0.000 0.968 60 N HN 0.083 nan 8.380 nan 0.000 0.445 61 L N 0.362 121.640 121.223 0.091 0.000 2.350 61 L HA 0.225 4.557 4.340 -0.013 0.000 0.275 61 L C 0.227 177.117 176.870 0.035 0.000 1.099 61 L CA -0.027 54.842 54.840 0.049 0.000 0.808 61 L CB 1.077 43.131 42.059 -0.008 0.000 1.149 61 L HN -0.119 nan 8.230 nan 0.000 0.442 62 D N 1.715 122.131 120.400 0.027 0.000 2.634 62 D HA 0.301 4.933 4.640 -0.013 0.000 0.318 62 D C -1.223 175.073 176.300 -0.007 0.000 1.226 62 D CA -0.248 53.761 54.000 0.015 0.000 0.899 62 D CB 0.208 41.024 40.800 0.028 0.000 1.025 62 D HN 0.508 nan 8.370 nan 0.000 0.501 63 C N 2.409 121.686 119.300 -0.038 0.000 3.517 63 C HA 0.268 4.720 4.460 -0.013 0.000 0.202 63 C C 1.467 176.413 174.990 -0.075 0.000 1.370 63 C CA -0.918 58.062 59.018 -0.063 0.000 1.308 63 C CB -0.012 27.667 27.740 -0.101 0.000 1.840 63 C HN 0.334 nan 8.230 nan 0.000 0.525 64 Q N 2.297 122.072 119.800 -0.041 0.000 2.112 64 Q HA -0.193 4.139 4.340 -0.013 0.000 0.206 64 Q C 1.245 177.223 176.000 -0.036 0.000 0.987 64 Q CA 2.414 58.198 55.803 -0.033 0.000 0.858 64 Q CB -0.049 28.682 28.738 -0.012 0.000 0.905 64 Q HN 0.756 nan 8.270 nan 0.000 0.420 65 D N -0.875 119.505 120.400 -0.032 0.000 2.144 65 D HA -0.084 4.548 4.640 -0.013 0.000 0.200 65 D C 1.690 177.969 176.300 -0.035 0.000 0.978 65 D CA 1.175 55.160 54.000 -0.025 0.000 0.833 65 D CB 0.019 40.808 40.800 -0.019 0.000 0.961 65 D HN 0.250 nan 8.370 nan 0.000 0.470 66 L N 0.228 121.414 121.223 -0.062 0.000 2.056 66 L HA -0.083 4.249 4.340 -0.013 0.000 0.207 66 L C 2.252 179.068 176.870 -0.090 0.000 1.078 66 L CA 0.677 55.470 54.840 -0.078 0.000 0.749 66 L CB -0.333 41.650 42.059 -0.126 0.000 0.901 66 L HN 0.115 nan 8.230 nan 0.000 0.433 67 I N -0.330 120.148 120.570 -0.154 0.000 2.179 67 I HA -0.344 3.818 4.170 -0.013 0.000 0.242 67 I C 2.759 178.875 176.117 -0.003 0.000 1.088 67 I CA 1.472 62.665 61.300 -0.179 0.000 1.357 67 I CB -0.276 37.596 38.000 -0.214 0.000 1.051 67 I HN 0.374 nan 8.210 nan 0.000 0.409 68 Q N 0.447 120.248 119.800 0.001 0.000 2.119 68 Q HA -0.292 4.041 4.340 -0.013 0.000 0.201 68 Q C 2.205 178.225 176.000 0.032 0.000 0.972 68 Q CA 1.581 57.400 55.803 0.027 0.000 0.847 68 Q CB 0.027 28.773 28.738 0.013 0.000 0.903 68 Q HN 0.351 nan 8.270 nan 0.000 0.433 69 Q N -0.609 119.205 119.800 0.024 0.000 2.167 69 Q HA -0.182 4.150 4.340 -0.013 0.000 0.202 69 Q C 1.511 177.532 176.000 0.035 0.000 0.970 69 Q CA 1.518 57.332 55.803 0.019 0.000 0.855 69 Q CB -0.385 28.359 28.738 0.010 0.000 0.911 69 Q HN 0.588 nan 8.270 nan 0.000 0.438 70 Y N 0.393 120.669 120.300 -0.041 0.000 2.184 70 Y HA -0.060 4.476 4.550 -0.025 0.000 0.290 70 Y C 1.802 177.716 175.900 0.024 0.000 1.129 70 Y CA 1.727 59.817 58.100 -0.017 0.000 1.144 70 Y CB 0.165 38.600 38.460 -0.041 0.000 0.995 70 Y HN 0.104 nan 8.280 nan 0.000 0.513 71 E N 0.222 120.535 120.200 0.188 0.000 2.204 71 E HA -0.134 4.208 4.350 -0.013 0.000 0.194 71 E C 2.233 178.847 176.600 0.023 0.000 0.989 71 E CA 0.938 57.425 56.400 0.146 0.000 0.824 71 E CB -0.335 29.480 29.700 0.192 0.000 0.756 71 E HN 0.595 nan 8.360 nan 0.000 0.477 72 A N 1.253 124.073 122.820 0.001 0.000 1.930 72 A HA -0.091 4.221 4.320 -0.013 0.000 0.215 72 A C 2.298 179.849 177.584 -0.055 0.000 1.176 72 A CA 1.661 53.687 52.037 -0.018 0.000 0.632 72 A CB -0.214 18.781 19.000 -0.008 0.000 0.819 72 A HN 0.265 nan 8.150 nan 0.000 0.445 73 S N -0.109 115.531 115.700 -0.099 0.000 2.548 73 S HA 0.074 4.536 4.470 -0.013 0.000 0.215 73 S C 1.073 175.566 174.600 -0.179 0.000 0.976 73 S CA -0.023 58.106 58.200 -0.119 0.000 0.908 73 S CB -0.318 62.817 63.200 -0.108 0.000 0.781 73 S HN 0.702 nan 8.310 nan 0.000 0.519 74 R N 0.000 120.343 120.500 -0.261 0.000 2.786 74 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 74 R CA 0.000 55.921 56.100 -0.298 0.000 0.921 74 R CB 0.000 30.029 30.300 -0.451 0.000 0.687 74 R HN 0.000 nan 8.270 nan 0.000 0.535