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 3kvp_1_E DATA FIRST_RESID 21 DATA SEQUENCE QPTSFPLEHN HFGVXEDGYI KIYEYNESRN EVKLKKEYAD DEL 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.030 176.000 0.051 0.000 1.003 21 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 21 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 22 P HA 0.307 nan 4.420 nan 0.000 0.277 22 P C -0.648 176.690 177.300 0.064 0.000 1.240 22 P CA -0.153 62.985 63.100 0.062 0.000 0.798 22 P CB 1.477 33.206 31.700 0.047 0.000 0.979 23 T N -0.115 114.493 114.554 0.089 0.000 2.900 23 T HA 0.637 4.987 4.350 -0.000 0.000 0.295 23 T C -0.774 173.994 174.700 0.112 0.000 1.044 23 T CA -0.424 61.740 62.100 0.106 0.000 0.995 23 T CB 0.601 69.553 68.868 0.140 0.000 1.072 23 T HN 0.538 nan 8.240 nan 0.000 0.473 24 S N 2.663 118.415 115.700 0.087 0.000 2.632 24 S HA 0.968 5.438 4.470 -0.000 0.000 0.289 24 S C -1.210 173.451 174.600 0.103 0.000 1.115 24 S CA -0.842 57.347 58.200 -0.019 0.000 0.889 24 S CB 1.564 64.715 63.200 -0.081 0.000 1.116 24 S HN 0.856 nan 8.310 nan 0.000 0.486 25 F N -2.200 117.823 119.950 0.122 0.000 2.654 25 F HA 0.849 5.376 4.527 -0.000 0.000 0.308 25 F C -3.271 172.623 175.800 0.156 0.000 1.108 25 F CA -2.193 55.867 58.000 0.100 0.000 0.957 25 F CB 0.741 39.787 39.000 0.078 0.000 1.309 25 F HN 0.471 nan 8.300 nan 0.000 0.446 26 P HA 0.604 nan 4.420 nan 0.000 0.279 26 P C -1.259 176.241 177.300 0.334 0.000 1.252 26 P CA -0.291 62.974 63.100 0.275 0.000 0.811 26 P CB 2.465 34.271 31.700 0.176 0.000 1.035 27 L N -0.453 120.939 121.223 0.281 0.000 2.301 27 L HA 0.439 4.778 4.340 -0.000 0.000 0.249 27 L C 0.714 177.657 176.870 0.121 0.000 1.069 27 L CA -1.148 53.812 54.840 0.200 0.000 0.865 27 L CB 1.298 43.487 42.059 0.218 0.000 1.467 27 L HN 0.303 nan 8.230 nan 0.000 0.419 28 E N -0.435 119.748 120.200 -0.027 0.000 2.392 28 E HA 0.104 4.454 4.350 -0.000 0.000 0.256 28 E C -0.756 175.830 176.600 -0.023 0.000 1.145 28 E CA -0.333 55.972 56.400 -0.160 0.000 0.929 28 E CB 0.090 29.510 29.700 -0.468 0.000 0.998 28 E HN 0.470 nan 8.360 nan 0.000 0.442 29 H N 1.494 120.637 119.070 0.121 0.000 2.756 29 H HA -0.167 4.389 4.556 -0.000 0.000 0.315 29 H C -0.095 175.442 175.328 0.348 0.000 1.210 29 H CA 0.642 56.803 56.048 0.189 0.000 1.150 29 H CB -1.927 27.920 29.762 0.142 0.000 1.463 29 H HN 0.647 nan 8.280 nan 0.000 0.427 30 N N -1.012 117.915 118.700 0.378 0.000 2.713 30 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 30 N C -0.081 175.672 175.510 0.406 0.000 1.117 30 N CA 1.470 54.730 53.050 0.350 0.000 0.770 30 N CB -0.827 37.822 38.487 0.271 0.000 1.137 30 N HN 0.673 nan 8.380 nan 0.000 0.566 31 H N -0.317 118.895 119.070 0.238 0.000 2.544 31 H HA 0.628 5.184 4.556 -0.000 0.000 0.365 31 H C 0.467 175.967 175.328 0.288 0.000 1.268 31 H CA 0.493 56.647 56.048 0.178 0.000 1.400 31 H CB 0.411 30.224 29.762 0.085 0.000 1.538 31 H HN 0.183 nan 8.280 nan 0.000 0.597 32 F N -2.531 117.531 119.950 0.186 0.000 2.703 32 F HA 0.627 5.154 4.527 -0.000 0.000 0.308 32 F C -0.339 175.416 175.800 -0.075 0.000 1.126 32 F CA -1.217 56.799 58.000 0.026 0.000 0.959 32 F CB 0.776 39.749 39.000 -0.044 0.000 1.297 32 F HN 0.650 nan 8.300 nan 0.000 0.441 33 G N 1.108 109.640 108.800 -0.446 0.000 2.417 33 G HA2 0.711 4.671 3.960 -0.000 0.000 0.334 33 G HA3 0.711 4.671 3.960 -0.000 0.000 0.334 33 G C -1.679 172.822 174.900 -0.666 0.000 1.150 33 G CA -1.085 43.571 45.100 -0.740 0.000 0.923 33 G HN 0.737 nan 8.290 nan 0.000 0.485 37 D N 2.421 122.879 120.400 0.096 0.000 2.706 37 D HA -0.249 4.391 4.640 -0.000 0.000 0.230 37 D C 0.661 176.866 176.300 -0.159 0.000 1.184 37 D CA 1.969 55.985 54.000 0.027 0.000 0.628 37 D CB -1.546 39.300 40.800 0.078 0.000 1.019 37 D HN 0.925 nan 8.370 nan 0.000 0.415 38 G N -1.282 107.403 108.800 -0.192 0.000 2.179 38 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 38 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 38 G C -0.170 174.415 174.900 -0.527 0.000 0.990 38 G CA 0.109 44.968 45.100 -0.402 0.000 0.646 38 G HN 0.512 nan 8.290 nan 0.000 0.517 39 Y N 0.837 121.188 120.300 0.084 0.000 2.326 39 Y HA 0.635 5.185 4.550 -0.000 0.000 0.331 39 Y C 0.463 176.453 175.900 0.149 0.000 0.962 39 Y CA -1.552 56.607 58.100 0.098 0.000 1.167 39 Y CB 1.146 39.644 38.460 0.063 0.000 1.148 39 Y HN 0.031 nan 8.280 nan 0.000 0.463 40 I N 4.091 124.867 120.570 0.343 0.000 2.371 40 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 40 I C -0.440 175.808 176.117 0.218 0.000 1.028 40 I CA -0.833 60.646 61.300 0.298 0.000 1.345 40 I CB 1.185 39.376 38.000 0.319 0.000 1.407 40 I HN 0.503 nan 8.210 nan 0.000 0.501 41 K N 6.197 126.684 120.400 0.146 0.000 2.376 41 K HA 0.561 4.881 4.320 -0.000 0.000 0.257 41 K C -0.794 175.726 176.600 -0.132 0.000 0.939 41 K CA -0.411 55.856 56.287 -0.033 0.000 0.809 41 K CB 2.150 34.613 32.500 -0.062 0.000 1.121 41 K HN 0.316 nan 8.250 nan 0.000 0.425 42 I N 4.272 124.683 120.570 -0.265 0.000 2.359 42 I HA 0.335 4.505 4.170 -0.000 0.000 0.294 42 I C -0.413 175.404 176.117 -0.501 0.000 0.987 42 I CA -0.728 60.434 61.300 -0.230 0.000 1.225 42 I CB 0.335 38.293 38.000 -0.071 0.000 1.366 42 I HN 0.537 nan 8.210 nan 0.000 0.466 43 Y N 3.202 123.168 120.300 -0.556 0.000 2.630 43 Y HA 0.567 5.117 4.550 -0.000 0.000 0.337 43 Y C 0.323 175.803 175.900 -0.699 0.000 1.051 43 Y CA -0.976 56.710 58.100 -0.690 0.000 1.121 43 Y CB 1.421 39.195 38.460 -1.143 0.000 1.299 43 Y HN 0.491 nan 8.280 nan 0.000 0.498 44 E N 0.590 120.591 120.200 -0.330 0.000 2.293 44 E HA 0.266 4.616 4.350 -0.000 0.000 0.270 44 E C -2.199 174.438 176.600 0.062 0.000 0.879 44 E CA -0.848 55.335 56.400 -0.362 0.000 0.756 44 E CB 1.880 31.180 29.700 -0.667 0.000 1.208 44 E HN 0.618 nan 8.360 nan 0.000 0.428 45 Y N 4.392 124.745 120.300 0.087 0.000 2.331 45 Y HA 0.322 4.872 4.550 -0.000 0.000 0.338 45 Y C -0.777 175.154 175.900 0.051 0.000 0.976 45 Y CA -1.106 57.069 58.100 0.125 0.000 1.137 45 Y CB 1.045 39.612 38.460 0.178 0.000 1.172 45 Y HN 0.462 nan 8.280 nan 0.000 0.478 46 N N 6.127 124.581 118.700 -0.411 0.000 2.767 46 N HA 0.036 4.775 4.740 -0.000 0.000 0.238 46 N C 0.889 175.960 175.510 -0.733 0.000 1.083 46 N CA 0.206 52.996 53.050 -0.433 0.000 0.964 46 N CB 0.306 38.671 38.487 -0.205 0.000 1.252 46 N HN 1.069 nan 8.380 nan 0.000 0.512 47 E N 1.448 121.099 120.200 -0.914 0.000 2.086 47 E HA -0.311 4.039 4.350 -0.000 0.000 0.205 47 E C 1.496 177.918 176.600 -0.297 0.000 1.027 47 E CA 2.308 58.300 56.400 -0.680 0.000 0.830 47 E CB 0.119 29.680 29.700 -0.233 0.000 0.751 47 E HN 0.669 nan 8.360 nan 0.000 0.456 48 S N 0.073 115.655 115.700 -0.197 0.000 2.370 48 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 48 S C 1.884 176.430 174.600 -0.090 0.000 1.033 48 S CA 1.221 59.359 58.200 -0.104 0.000 1.011 48 S CB -0.300 62.853 63.200 -0.078 0.000 0.852 48 S HN 0.258 nan 8.310 nan 0.000 0.457 49 R N 0.865 121.295 120.500 -0.117 0.000 2.310 49 R HA 0.205 4.545 4.340 -0.000 0.000 0.202 49 R C 0.229 176.495 176.300 -0.056 0.000 0.933 49 R CA 0.390 56.446 56.100 -0.073 0.000 1.054 49 R CB -0.445 29.816 30.300 -0.065 0.000 0.985 49 R HN 0.518 nan 8.270 nan 0.000 0.489 50 N N 2.262 120.904 118.700 -0.098 0.000 2.705 50 N HA -0.193 4.547 4.740 -0.000 0.000 0.255 50 N C -1.482 174.091 175.510 0.106 0.000 1.008 50 N CA 0.945 54.009 53.050 0.023 0.000 0.742 50 N CB -0.680 37.857 38.487 0.083 0.000 0.906 50 N HN 0.401 nan 8.380 nan 0.000 0.541 51 E N -0.931 119.285 120.200 0.027 0.000 2.293 51 E HA 0.593 4.943 4.350 -0.000 0.000 0.270 51 E C -0.791 175.923 176.600 0.190 0.000 0.879 51 E CA -1.039 55.418 56.400 0.096 0.000 0.756 51 E CB 2.175 31.888 29.700 0.022 0.000 1.208 51 E HN -0.004 nan 8.360 nan 0.000 0.428 52 V N 2.997 123.043 119.914 0.220 0.000 2.628 52 V HA 0.514 4.634 4.120 -0.000 0.000 0.306 52 V C -0.430 175.760 176.094 0.159 0.000 1.045 52 V CA -0.700 61.749 62.300 0.248 0.000 0.905 52 V CB 1.712 33.704 31.823 0.282 0.000 0.997 52 V HN 0.627 nan 8.190 nan 0.000 0.436 53 K N 4.202 124.681 120.400 0.131 0.000 2.536 53 K HA 0.506 4.826 4.320 -0.000 0.000 0.269 53 K C -1.627 174.993 176.600 0.034 0.000 0.965 53 K CA -0.816 55.521 56.287 0.083 0.000 0.860 53 K CB 2.206 34.719 32.500 0.022 0.000 1.423 53 K HN 0.559 nan 8.250 nan 0.000 0.438 54 L N 3.010 124.201 121.223 -0.052 0.000 2.278 54 L HA 0.203 4.543 4.340 -0.000 0.000 0.287 54 L C 0.988 177.719 176.870 -0.231 0.000 1.072 54 L CA -0.220 54.434 54.840 -0.309 0.000 0.819 54 L CB 0.700 42.582 42.059 -0.295 0.000 1.176 54 L HN 0.635 nan 8.230 nan 0.000 0.435 55 K N 3.383 123.624 120.400 -0.265 0.000 2.099 55 K HA 0.142 4.462 4.320 -0.000 0.000 0.203 55 K C 0.322 176.856 176.600 -0.110 0.000 1.047 55 K CA 0.842 57.050 56.287 -0.131 0.000 0.963 55 K CB 0.369 32.834 32.500 -0.058 0.000 0.759 55 K HN 0.455 nan 8.250 nan 0.000 0.451 56 K N 0.692 121.000 120.400 -0.154 0.000 2.536 56 K HA 0.240 4.560 4.320 -0.000 0.000 0.269 56 K C -1.506 175.040 176.600 -0.092 0.000 0.965 56 K CA -0.264 55.973 56.287 -0.083 0.000 0.860 56 K CB 2.089 34.576 32.500 -0.022 0.000 1.423 56 K HN -0.102 nan 8.250 nan 0.000 0.438 57 E N 1.458 121.653 120.200 -0.008 0.000 2.272 57 E HA 0.345 4.695 4.350 -0.000 0.000 0.269 57 E C -1.834 174.866 176.600 0.168 0.000 0.877 57 E CA -0.884 55.541 56.400 0.041 0.000 0.755 57 E CB 2.399 32.092 29.700 -0.012 0.000 1.192 57 E HN 0.434 nan 8.360 nan 0.000 0.422 58 Y N 1.097 121.434 120.300 0.060 0.000 2.552 58 Y HA 0.640 5.189 4.550 -0.000 0.000 0.337 58 Y C -1.965 174.023 175.900 0.147 0.000 1.094 58 Y CA -0.775 57.374 58.100 0.082 0.000 1.028 58 Y CB 1.608 40.103 38.460 0.058 0.000 1.321 58 Y HN 0.647 nan 8.280 nan 0.000 0.456 59 A N 3.745 126.349 122.820 -0.361 0.000 2.355 59 A HA 0.335 4.655 4.320 -0.000 0.000 0.317 59 A C 0.331 177.626 177.584 -0.481 0.000 1.094 59 A CA -0.365 51.550 52.037 -0.204 0.000 0.764 59 A CB 0.975 19.984 19.000 0.015 0.000 1.230 59 A HN 0.908 nan 8.150 nan 0.000 0.448 60 D N 1.040 121.303 120.400 -0.229 0.000 2.322 60 D HA -0.132 4.508 4.640 -0.000 0.000 0.210 60 D C -0.286 175.928 176.300 -0.144 0.000 0.983 60 D CA 0.960 54.899 54.000 -0.102 0.000 0.902 60 D CB -0.024 40.744 40.800 -0.055 0.000 0.905 60 D HN 0.576 nan 8.370 nan 0.000 0.483 61 D N 1.438 121.719 120.400 -0.198 0.000 2.497 61 D HA -0.019 4.621 4.640 -0.000 0.000 0.285 61 D C 0.122 176.336 176.300 -0.143 0.000 1.452 61 D CA 0.531 54.445 54.000 -0.142 0.000 1.132 61 D CB -0.065 40.661 40.800 -0.124 0.000 1.132 61 D HN 0.243 nan 8.370 nan 0.000 0.555 62 E N 2.677 122.845 120.200 -0.053 0.000 2.171 62 E HA 0.373 4.723 4.350 -0.000 0.000 0.271 62 E C 0.218 176.824 176.600 0.010 0.000 0.916 62 E CA -0.891 55.517 56.400 0.012 0.000 0.774 62 E CB 0.594 30.344 29.700 0.083 0.000 1.128 62 E HN 0.279 nan 8.360 nan 0.000 0.403 63 L N 0.000 121.234 121.223 0.018 0.000 2.949 63 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 63 L CA 0.000 54.848 54.840 0.013 0.000 0.813 63 L CB 0.000 42.072 42.059 0.021 0.000 0.961 63 L HN 0.000 nan 8.230 nan 0.000 0.502