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 3dm1_1_G DATA FIRST_RESID 29 DATA SEQUENCE EFVVEKVLDR RVVNGKVEYF LKWKGFTDAD NTWEPEENLD CPELIEAFLN DATA SEQUENCE SQK 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 29 E HA 0.000 nan 4.350 nan 0.000 0.291 29 E C 0.000 176.341 176.600 -0.432 0.000 1.382 29 E CA 0.000 56.303 56.400 -0.162 0.000 0.976 29 E CB 0.000 29.666 29.700 -0.058 0.000 0.812 30 F N 0.384 120.363 119.950 0.049 0.000 2.577 30 F HA 0.376 4.902 4.527 -0.001 0.000 0.318 30 F C 0.209 176.189 175.800 0.300 0.000 1.065 30 F CA -1.007 57.050 58.000 0.094 0.000 0.929 30 F CB 1.470 40.362 39.000 -0.179 0.000 1.237 30 F HN 0.135 nan 8.300 nan 0.000 0.468 31 V N 3.439 123.605 119.914 0.419 0.000 2.540 31 V HA 0.046 4.166 4.120 -0.001 0.000 0.297 31 V C -0.011 176.283 176.094 0.334 0.000 1.024 31 V CA -0.235 62.241 62.300 0.293 0.000 1.105 31 V CB 0.460 32.409 31.823 0.209 0.000 0.938 31 V HN 0.452 nan 8.190 nan 0.000 0.482 32 V N 5.305 125.301 119.914 0.137 0.000 2.509 32 V HA 0.180 4.300 4.120 -0.001 0.000 0.284 32 V C 1.052 177.099 176.094 -0.078 0.000 1.047 32 V CA 0.022 62.271 62.300 -0.085 0.000 0.952 32 V CB 1.456 33.136 31.823 -0.239 0.000 0.988 32 V HN 1.051 nan 8.190 nan 0.000 0.469 33 E N 4.374 124.499 120.200 -0.126 0.000 2.127 33 E HA 0.101 4.450 4.350 -0.001 0.000 0.191 33 E C 0.459 176.970 176.600 -0.148 0.000 0.964 33 E CA 0.466 56.811 56.400 -0.091 0.000 0.832 33 E CB 0.419 30.088 29.700 -0.052 0.000 0.790 33 E HN 0.757 nan 8.360 nan 0.000 0.465 34 K N -0.949 119.315 120.400 -0.226 0.000 2.642 34 K HA 0.296 4.615 4.320 -0.001 0.000 0.290 34 K C -1.474 174.950 176.600 -0.294 0.000 1.006 34 K CA -0.808 55.343 56.287 -0.227 0.000 0.869 34 K CB 1.534 33.931 32.500 -0.171 0.000 1.499 34 K HN -0.099 nan 8.250 nan 0.000 0.403 35 V N 2.833 122.589 119.914 -0.263 0.000 2.439 35 V HA 0.254 4.373 4.120 -0.001 0.000 0.282 35 V C 0.881 176.874 176.094 -0.168 0.000 1.039 35 V CA -0.575 61.573 62.300 -0.253 0.000 0.913 35 V CB 0.975 32.642 31.823 -0.260 0.000 0.983 35 V HN 0.715 nan 8.190 nan 0.000 0.460 36 L N 1.936 123.080 121.223 -0.131 0.000 2.575 36 L HA 0.499 4.839 4.340 -0.001 0.000 0.228 36 L C 0.333 177.230 176.870 0.044 0.000 1.075 36 L CA 0.456 55.278 54.840 -0.030 0.000 0.867 36 L CB 0.388 42.459 42.059 0.020 0.000 1.097 36 L HN 0.607 nan 8.230 nan 0.000 0.485 37 D N -0.612 119.821 120.400 0.055 0.000 2.671 37 D HA 0.368 5.007 4.640 -0.001 0.000 0.273 37 D C -1.504 174.949 176.300 0.254 0.000 1.264 37 D CA -0.523 53.550 54.000 0.122 0.000 0.788 37 D CB 2.376 43.196 40.800 0.034 0.000 1.324 37 D HN -0.157 nan 8.370 nan 0.000 0.424 38 R N 0.820 121.552 120.500 0.387 0.000 2.626 38 R HA 0.696 5.036 4.340 -0.001 0.000 0.274 38 R C -1.176 175.333 176.300 0.349 0.000 1.031 38 R CA -0.667 55.692 56.100 0.431 0.000 0.898 38 R CB 1.956 32.478 30.300 0.370 0.000 1.222 38 R HN 0.632 nan 8.270 nan 0.000 0.455 39 R N 1.292 121.921 120.500 0.215 0.000 2.710 39 R HA 0.505 4.845 4.340 -0.001 0.000 0.270 39 R C -1.776 174.463 176.300 -0.102 0.000 1.021 39 R CA -0.903 55.181 56.100 -0.027 0.000 0.889 39 R CB 1.830 31.946 30.300 -0.307 0.000 1.243 39 R HN 0.225 nan 8.270 nan 0.000 0.464 40 V N 1.930 121.779 119.914 -0.108 0.000 2.398 40 V HA 0.487 4.607 4.120 -0.001 0.000 0.286 40 V C -0.558 175.462 176.094 -0.123 0.000 1.026 40 V CA -0.728 61.510 62.300 -0.103 0.000 0.868 40 V CB 1.539 33.323 31.823 -0.065 0.000 0.982 40 V HN 0.541 nan 8.190 nan 0.000 0.443 41 V N 4.217 124.060 119.914 -0.119 0.000 2.443 41 V HA 0.436 4.555 4.120 -0.001 0.000 0.293 41 V C 0.124 176.173 176.094 -0.075 0.000 1.021 41 V CA -0.829 61.402 62.300 -0.114 0.000 0.848 41 V CB 1.130 32.864 31.823 -0.148 0.000 0.998 41 V HN 1.057 nan 8.190 nan 0.000 0.424 42 N N 3.452 122.114 118.700 -0.062 0.000 2.756 42 N HA -0.169 4.571 4.740 -0.001 0.000 0.248 42 N C 0.970 176.458 175.510 -0.035 0.000 1.062 42 N CA 0.666 53.690 53.050 -0.043 0.000 0.696 42 N CB -0.763 37.701 38.487 -0.037 0.000 0.946 42 N HN 1.489 nan 8.380 nan 0.000 0.548 43 G N -0.241 108.537 108.800 -0.037 0.000 2.379 43 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.297 43 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.297 43 G C -0.189 174.694 174.900 -0.028 0.000 1.004 43 G CA 1.059 46.142 45.100 -0.030 0.000 0.921 43 G HN 0.528 nan 8.290 nan 0.000 0.511 44 K N -0.581 119.794 120.400 -0.041 0.000 2.443 44 K HA 0.489 4.809 4.320 -0.001 0.000 0.252 44 K C 0.097 176.653 176.600 -0.072 0.000 0.933 44 K CA -0.979 55.284 56.287 -0.040 0.000 0.792 44 K CB 2.719 35.204 32.500 -0.026 0.000 1.185 44 K HN 0.022 nan 8.250 nan 0.000 0.425 45 V N 2.874 122.733 119.914 -0.092 0.000 2.614 45 V HA 0.138 4.257 4.120 -0.001 0.000 0.291 45 V C 0.120 176.053 176.094 -0.269 0.000 1.049 45 V CA 0.045 62.227 62.300 -0.197 0.000 1.038 45 V CB 0.764 32.451 31.823 -0.226 0.000 0.980 45 V HN 0.742 nan 8.190 nan 0.000 0.481 46 E N 2.816 122.837 120.200 -0.298 0.000 2.317 46 E HA 0.569 4.918 4.350 -0.001 0.000 0.270 46 E C -1.893 174.640 176.600 -0.112 0.000 0.885 46 E CA -0.729 55.594 56.400 -0.128 0.000 0.760 46 E CB 2.613 32.383 29.700 0.115 0.000 1.227 46 E HN 0.599 nan 8.360 nan 0.000 0.434 47 Y N 0.421 120.928 120.300 0.345 0.000 2.446 47 Y HA 0.371 4.920 4.550 -0.002 0.000 0.345 47 Y C -0.574 175.330 175.900 0.007 0.000 0.984 47 Y CA -1.034 57.181 58.100 0.192 0.000 1.058 47 Y CB 1.126 39.610 38.460 0.039 0.000 1.220 47 Y HN 0.461 nan 8.280 nan 0.000 0.455 48 F N 4.449 124.101 119.950 -0.497 0.000 2.424 48 F HA 0.570 5.097 4.527 -0.001 0.000 0.356 48 F C -0.985 174.494 175.800 -0.536 0.000 1.110 48 F CA -0.992 56.443 58.000 -0.941 0.000 1.161 48 F CB 0.144 38.217 39.000 -1.545 0.000 1.115 48 F HN 0.303 nan 8.300 nan 0.000 0.507 49 L N 5.259 125.920 121.223 -0.936 0.000 2.346 49 L HA 0.478 4.817 4.340 -0.001 0.000 0.274 49 L C -0.733 175.493 176.870 -1.074 0.000 1.007 49 L CA -1.347 52.924 54.840 -0.948 0.000 0.818 49 L CB 1.909 43.239 42.059 -1.214 0.000 1.284 49 L HN 0.394 nan 8.230 nan 0.000 0.424 50 K N 1.564 121.496 120.400 -0.780 0.000 2.213 50 K HA 0.388 4.707 4.320 -0.001 0.000 0.270 50 K C -1.650 174.658 176.600 -0.487 0.000 1.002 50 K CA -0.141 55.829 56.287 -0.529 0.000 0.868 50 K CB 0.731 33.047 32.500 -0.308 0.000 1.093 50 K HN 0.319 nan 8.250 nan 0.000 0.454 51 W N 3.549 124.767 121.300 -0.138 0.000 2.449 51 W HA 0.395 5.055 4.660 -0.001 0.000 0.331 51 W C 0.051 176.636 176.519 0.110 0.000 1.119 51 W CA -0.866 56.446 57.345 -0.056 0.000 1.240 51 W CB 1.008 30.319 29.460 -0.249 0.000 1.251 51 W HN 0.363 nan 8.180 nan 0.000 0.576 52 K N 1.140 121.775 120.400 0.391 0.000 2.298 52 K HA 0.412 4.732 4.320 -0.001 0.000 0.280 52 K C 0.899 177.679 176.600 0.300 0.000 1.032 52 K CA 0.962 57.407 56.287 0.263 0.000 0.958 52 K CB 0.608 33.225 32.500 0.195 0.000 0.978 52 K HN 0.684 nan 8.250 nan 0.000 0.472 53 G N 2.473 111.335 108.800 0.102 0.000 2.153 53 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.252 53 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.252 53 G C -0.298 174.391 174.900 -0.350 0.000 0.994 53 G CA 0.368 45.404 45.100 -0.107 0.000 0.698 53 G HN 0.416 nan 8.290 nan 0.000 0.521 54 F N -0.994 118.976 119.950 0.033 0.000 2.618 54 F HA 0.783 5.309 4.527 -0.001 0.000 0.332 54 F C 0.648 176.455 175.800 0.011 0.000 1.061 54 F CA -0.142 57.866 58.000 0.012 0.000 0.974 54 F CB 1.951 40.957 39.000 0.010 0.000 1.310 54 F HN 0.060 nan 8.300 nan 0.000 0.491 55 T N -1.081 113.584 114.554 0.186 0.000 2.936 55 T HA 0.228 4.577 4.350 -0.001 0.000 0.282 55 T C 0.427 175.182 174.700 0.091 0.000 1.003 55 T CA -0.415 61.742 62.100 0.096 0.000 1.005 55 T CB 0.950 69.855 68.868 0.062 0.000 1.097 55 T HN 0.606 nan 8.240 nan 0.000 0.532 56 D N 1.196 121.629 120.400 0.055 0.000 2.311 56 D HA 0.028 4.667 4.640 -0.001 0.000 0.212 56 D C 1.877 178.216 176.300 0.065 0.000 0.972 56 D CA 1.180 55.205 54.000 0.041 0.000 0.887 56 D CB -0.022 40.805 40.800 0.045 0.000 0.915 56 D HN 0.558 nan 8.370 nan 0.000 0.497 57 A N 0.485 123.351 122.820 0.076 0.000 2.021 57 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 57 A C 1.515 179.148 177.584 0.082 0.000 1.163 57 A CA 0.748 52.836 52.037 0.086 0.000 0.676 57 A CB 0.068 19.111 19.000 0.072 0.000 0.818 57 A HN 0.016 nan 8.150 nan 0.000 0.453 58 D N 0.997 121.441 120.400 0.073 0.000 2.378 58 D HA -0.036 4.603 4.640 -0.001 0.000 0.227 58 D C -0.220 176.108 176.300 0.046 0.000 1.012 58 D CA 0.208 54.232 54.000 0.040 0.000 0.905 58 D CB -0.220 40.629 40.800 0.082 0.000 0.895 58 D HN 0.313 nan 8.370 nan 0.000 0.532 59 N N 0.846 119.540 118.700 -0.009 0.000 2.453 59 N HA 0.108 4.847 4.740 -0.001 0.000 0.253 59 N C 0.267 175.658 175.510 -0.198 0.000 1.252 59 N CA 0.455 53.344 53.050 -0.269 0.000 0.917 59 N CB 0.836 38.859 38.487 -0.773 0.000 1.117 59 N HN 0.011 nan 8.380 nan 0.000 0.442 60 T N -2.742 111.645 114.554 -0.279 0.000 2.952 60 T HA 0.420 4.769 4.350 -0.001 0.000 0.305 60 T C -0.882 173.851 174.700 0.054 0.000 1.064 60 T CA -0.845 61.313 62.100 0.097 0.000 1.008 60 T CB 0.437 69.480 68.868 0.290 0.000 1.078 60 T HN 0.331 nan 8.240 nan 0.000 0.459 61 W N 1.801 123.325 121.300 0.374 0.000 2.216 61 W HA 0.491 5.150 4.660 -0.002 0.000 0.326 61 W C 0.595 177.229 176.519 0.193 0.000 1.319 61 W CA 0.042 57.566 57.345 0.299 0.000 1.213 61 W CB 0.492 30.088 29.460 0.227 0.000 1.171 61 W HN 0.518 nan 8.180 nan 0.000 0.557 62 E N 4.363 124.795 120.200 0.388 0.000 2.272 62 E HA 0.310 4.659 4.350 -0.001 0.000 0.269 62 E C -2.382 174.363 176.600 0.242 0.000 0.877 62 E CA -2.230 54.343 56.400 0.288 0.000 0.755 62 E CB 1.697 31.558 29.700 0.268 0.000 1.192 62 E HN 0.047 nan 8.360 nan 0.000 0.422 63 P HA -0.015 nan 4.420 nan 0.000 0.269 63 P C 0.641 178.030 177.300 0.149 0.000 1.215 63 P CA 0.117 63.287 63.100 0.117 0.000 0.780 63 P CB 0.944 32.699 31.700 0.092 0.000 0.898 64 E N 2.134 122.398 120.200 0.106 0.000 2.097 64 E HA -0.271 4.079 4.350 -0.001 0.000 0.196 64 E C 1.318 178.037 176.600 0.200 0.000 1.000 64 E CA 1.329 57.869 56.400 0.232 0.000 0.804 64 E CB -0.593 29.224 29.700 0.194 0.000 0.740 64 E HN 0.528 nan 8.360 nan 0.000 0.454 65 E N 1.167 121.446 120.200 0.130 0.000 2.409 65 E HA -0.171 4.179 4.350 -0.001 0.000 0.198 65 E C 1.041 177.705 176.600 0.107 0.000 1.024 65 E CA 0.819 57.282 56.400 0.104 0.000 0.861 65 E CB -0.320 29.426 29.700 0.076 0.000 0.788 65 E HN 0.253 nan 8.360 nan 0.000 0.521 66 N N 0.334 119.115 118.700 0.133 0.000 2.459 66 N HA 0.024 4.764 4.740 -0.001 0.000 0.181 66 N C -0.144 175.452 175.510 0.143 0.000 1.046 66 N CA 0.415 53.553 53.050 0.147 0.000 0.904 66 N CB -0.070 38.529 38.487 0.186 0.000 0.964 66 N HN 0.126 nan 8.380 nan 0.000 0.444 67 L N 1.012 122.310 121.223 0.126 0.000 2.325 67 L HA 0.149 4.488 4.340 -0.001 0.000 0.279 67 L C 1.332 178.234 176.870 0.053 0.000 1.054 67 L CA -0.372 54.512 54.840 0.074 0.000 0.804 67 L CB 1.231 43.314 42.059 0.039 0.000 1.200 67 L HN 0.048 nan 8.230 nan 0.000 0.436 68 D N -0.007 120.411 120.400 0.031 0.000 2.264 68 D HA -0.141 4.498 4.640 -0.001 0.000 0.208 68 D C 0.559 176.863 176.300 0.007 0.000 0.966 68 D CA 0.678 54.691 54.000 0.022 0.000 0.864 68 D CB 0.042 40.853 40.800 0.019 0.000 0.933 68 D HN 0.304 nan 8.370 nan 0.000 0.499 69 C N 1.037 120.329 119.300 -0.013 0.000 3.253 69 C HA 0.313 4.773 4.460 -0.001 0.000 0.230 69 C C -1.960 173.001 174.990 -0.048 0.000 1.124 69 C CA -0.959 58.047 59.018 -0.021 0.000 1.143 69 C CB 0.389 28.111 27.740 -0.030 0.000 1.794 69 C HN 0.067 nan 8.230 nan 0.000 0.617 70 P HA -0.072 nan 4.420 nan 0.000 0.226 70 P C 1.048 178.345 177.300 -0.004 0.000 1.153 70 P CA 1.379 64.449 63.100 -0.050 0.000 0.777 70 P CB 0.406 32.189 31.700 0.137 0.000 0.794 71 E N -0.030 120.182 120.200 0.021 0.000 2.160 71 E HA -0.170 4.180 4.350 -0.001 0.000 0.195 71 E C 1.933 178.546 176.600 0.020 0.000 0.991 71 E CA 0.755 57.175 56.400 0.032 0.000 0.810 71 E CB -0.946 28.771 29.700 0.027 0.000 0.742 71 E HN 0.142 nan 8.360 nan 0.000 0.466 72 L N 0.450 121.665 121.223 -0.013 0.000 2.056 72 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 72 L C 1.867 178.736 176.870 -0.002 0.000 1.078 72 L CA 1.561 56.391 54.840 -0.016 0.000 0.749 72 L CB -0.228 41.795 42.059 -0.059 0.000 0.901 72 L HN 0.151 nan 8.230 nan 0.000 0.433 73 I N -0.878 119.652 120.570 -0.066 0.000 2.252 73 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 73 I C 2.318 178.501 176.117 0.111 0.000 1.102 73 I CA 0.837 62.106 61.300 -0.051 0.000 1.385 73 I CB -0.501 37.309 38.000 -0.316 0.000 1.064 73 I HN 0.215 nan 8.210 nan 0.000 0.414 74 E N 1.214 121.475 120.200 0.101 0.000 2.106 74 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 74 E C 2.375 179.037 176.600 0.104 0.000 0.984 74 E CA 1.390 57.869 56.400 0.131 0.000 0.806 74 E CB -0.360 29.416 29.700 0.126 0.000 0.750 74 E HN 0.495 nan 8.360 nan 0.000 0.458 75 A N 1.137 124.013 122.820 0.094 0.000 1.883 75 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 75 A C 2.110 179.760 177.584 0.110 0.000 1.186 75 A CA 1.409 53.495 52.037 0.082 0.000 0.624 75 A CB -0.901 18.141 19.000 0.070 0.000 0.822 75 A HN 0.283 nan 8.150 nan 0.000 0.444 76 F N 0.623 120.571 119.950 -0.004 0.000 2.091 76 F HA -0.191 4.336 4.527 0.000 0.000 0.299 76 F C 1.906 177.711 175.800 0.008 0.000 1.103 76 F CA 1.995 59.992 58.000 -0.004 0.000 1.228 76 F CB -0.340 38.650 39.000 -0.017 0.000 0.984 76 F HN 0.149 nan 8.300 nan 0.000 0.477 77 L N 0.025 121.251 121.223 0.004 0.000 2.072 77 L HA -0.211 4.128 4.340 -0.001 0.000 0.205 77 L C 2.170 178.981 176.870 -0.100 0.000 1.079 77 L CA 1.137 55.919 54.840 -0.097 0.000 0.752 77 L CB -0.826 41.283 42.059 0.083 0.000 0.906 77 L HN 0.147 nan 8.230 nan 0.000 0.436 78 N N -0.221 118.460 118.700 -0.032 0.000 2.309 78 N HA -0.139 4.600 4.740 -0.001 0.000 0.182 78 N C 1.939 177.416 175.510 -0.055 0.000 1.018 78 N CA 1.517 54.551 53.050 -0.027 0.000 0.876 78 N CB -0.280 38.210 38.487 0.005 0.000 0.972 78 N HN 0.315 nan 8.380 nan 0.000 0.434 79 S N -0.370 115.281 115.700 -0.081 0.000 2.603 79 S HA 0.039 4.508 4.470 -0.001 0.000 0.229 79 S C 1.346 175.880 174.600 -0.110 0.000 0.972 79 S CA 0.466 58.619 58.200 -0.078 0.000 0.935 79 S CB 0.050 63.213 63.200 -0.060 0.000 0.769 79 S HN 0.297 nan 8.310 nan 0.000 0.536 80 Q N -0.167 119.550 119.800 -0.140 0.000 2.245 80 Q HA 0.301 4.640 4.340 -0.001 0.000 0.250 80 Q C 0.255 176.203 176.000 -0.086 0.000 0.830 80 Q CA -0.042 55.678 55.803 -0.137 0.000 0.950 80 Q CB 0.594 29.202 28.738 -0.216 0.000 1.124 80 Q HN 0.461 nan 8.270 nan 0.000 0.502 81 K N 0.000 120.359 120.400 -0.069 0.000 0.000 81 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 81 K CA 0.000 56.263 56.287 -0.041 0.000 0.000 81 K CB 0.000 32.483 32.500 -0.028 0.000 0.000 81 K HN 0.000 nan 8.250 nan 0.000 0.000