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 3lyv_1_D DATA FIRST_RESID 10 DATA SEQUENCE TLKPXDVEEA RLQXELLGHD FFIYTDXXXG ATNILYRRED GNLGLIEAK 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.688 174.700 -0.020 0.000 1.109 10 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 10 T CB 0.000 68.869 68.868 0.002 0.000 0.612 11 L N 0.880 122.097 121.223 -0.011 0.000 2.334 11 L HA 0.837 5.177 4.340 -0.001 0.000 0.270 11 L C 0.059 176.952 176.870 0.038 0.000 1.018 11 L CA -0.329 54.509 54.840 -0.002 0.000 0.811 11 L CB 1.567 43.618 42.059 -0.014 0.000 1.271 11 L HN 0.807 nan 8.230 nan 0.000 0.443 12 K N 1.920 122.373 120.400 0.088 0.000 2.508 12 K HA 0.586 4.906 4.320 -0.001 0.000 0.260 12 K C -2.678 174.028 176.600 0.177 0.000 0.949 12 K CA -1.614 54.742 56.287 0.116 0.000 0.834 12 K CB 2.296 34.872 32.500 0.127 0.000 1.365 12 K HN 0.312 nan 8.250 nan 0.000 0.437 16 V N 0.365 120.328 119.914 0.082 0.000 2.469 16 V HA -0.247 3.873 4.120 -0.001 0.000 0.251 16 V C 2.280 178.328 176.094 -0.077 0.000 1.064 16 V CA 3.032 65.348 62.300 0.028 0.000 1.066 16 V CB -0.571 31.302 31.823 0.084 0.000 0.667 16 V HN 0.684 nan 8.190 nan 0.000 0.461 17 E N -0.334 119.831 120.200 -0.058 0.000 2.028 17 E HA -0.260 4.090 4.350 -0.001 0.000 0.191 17 E C 2.137 178.657 176.600 -0.133 0.000 0.988 17 E CA 1.729 58.081 56.400 -0.079 0.000 0.799 17 E CB -0.263 29.407 29.700 -0.049 0.000 0.755 17 E HN 0.775 nan 8.360 nan 0.000 0.447 18 E N 0.189 120.305 120.200 -0.140 0.000 2.085 18 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 18 E C 2.059 178.464 176.600 -0.325 0.000 0.994 18 E CA 0.924 57.216 56.400 -0.180 0.000 0.801 18 E CB -0.159 29.468 29.700 -0.121 0.000 0.743 18 E HN 0.376 nan 8.360 nan 0.000 0.453 19 A N 1.644 124.196 122.820 -0.445 0.000 1.902 19 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 19 A C 2.118 179.366 177.584 -0.559 0.000 1.181 19 A CA 1.093 52.712 52.037 -0.696 0.000 0.623 19 A CB -0.406 18.045 19.000 -0.915 0.000 0.818 19 A HN 0.042 nan 8.150 nan 0.000 0.443 20 R N -0.765 119.543 120.500 -0.321 0.000 2.094 20 R HA -0.182 4.157 4.340 -0.001 0.000 0.239 20 R C 2.111 178.266 176.300 -0.242 0.000 1.137 20 R CA 1.965 57.935 56.100 -0.216 0.000 0.943 20 R CB -0.697 29.523 30.300 -0.133 0.000 0.850 20 R HN 0.489 nan 8.270 nan 0.000 0.433 21 L N 1.512 122.592 121.223 -0.239 0.000 2.017 21 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 21 L C 0.933 177.641 176.870 -0.270 0.000 1.073 21 L CA 1.650 56.366 54.840 -0.208 0.000 0.745 21 L CB -0.781 41.179 42.059 -0.166 0.000 0.894 21 L HN 0.119 nan 8.230 nan 0.000 0.432 25 L N 1.150 122.296 121.223 -0.128 0.000 1.994 25 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 25 L C 2.195 178.994 176.870 -0.119 0.000 1.071 25 L CA 1.207 55.982 54.840 -0.108 0.000 0.745 25 L CB -0.427 41.572 42.059 -0.100 0.000 0.892 25 L HN 0.058 nan 8.230 nan 0.000 0.431 26 L N 0.198 121.348 121.223 -0.122 0.000 2.456 26 L HA 0.006 4.345 4.340 -0.001 0.000 0.224 26 L C 1.730 178.349 176.870 -0.419 0.000 1.148 26 L CA 1.367 56.089 54.840 -0.198 0.000 0.825 26 L CB -1.369 40.671 42.059 -0.032 0.000 0.937 26 L HN 0.450 nan 8.230 nan 0.000 0.450 27 G N -1.718 106.928 108.800 -0.257 0.000 2.168 27 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.257 27 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.257 27 G C 0.443 175.205 174.900 -0.230 0.000 0.997 27 G CA 0.395 45.359 45.100 -0.227 0.000 0.708 27 G HN 0.422 nan 8.290 nan 0.000 0.520 28 H N 0.149 119.188 119.070 -0.051 0.000 2.499 28 H HA 0.323 4.879 4.556 -0.000 0.000 0.352 28 H C 1.152 176.457 175.328 -0.038 0.000 1.237 28 H CA -0.144 55.850 56.048 -0.089 0.000 1.343 28 H CB 1.051 30.676 29.762 -0.229 0.000 1.578 28 H HN 0.358 nan 8.280 nan 0.000 0.577 29 D N 0.220 120.715 120.400 0.157 0.000 2.340 29 D HA 0.007 4.646 4.640 -0.001 0.000 0.220 29 D C 0.151 176.679 176.300 0.381 0.000 1.039 29 D CA 0.155 54.294 54.000 0.232 0.000 0.866 29 D CB -0.145 40.814 40.800 0.266 0.000 0.913 29 D HN 0.326 nan 8.370 nan 0.000 0.523 30 F N -1.853 118.240 119.950 0.239 0.000 2.703 30 F HA 0.626 5.153 4.527 -0.000 0.000 0.308 30 F C -2.304 173.685 175.800 0.314 0.000 1.126 30 F CA -1.886 56.275 58.000 0.270 0.000 0.959 30 F CB 1.132 40.248 39.000 0.195 0.000 1.297 30 F HN -0.221 nan 8.300 nan 0.000 0.441 31 F N 4.125 124.248 119.950 0.289 0.000 2.557 31 F HA 0.749 5.276 4.527 -0.001 0.000 0.316 31 F C -1.555 174.457 175.800 0.353 0.000 1.141 31 F CA -1.067 57.042 58.000 0.180 0.000 0.922 31 F CB 1.401 40.450 39.000 0.082 0.000 1.194 31 F HN 0.547 nan 8.300 nan 0.000 0.443 32 I N 7.571 128.031 120.570 -0.184 0.000 2.353 32 I HA 0.364 4.534 4.170 -0.001 0.000 0.293 32 I C -0.975 175.050 176.117 -0.154 0.000 0.992 32 I CA -0.686 60.587 61.300 -0.045 0.000 1.268 32 I CB 0.920 38.899 38.000 -0.036 0.000 1.387 32 I HN 0.640 nan 8.210 nan 0.000 0.478 33 Y N 2.482 122.722 120.300 -0.099 0.000 2.725 33 Y HA 0.632 5.182 4.550 -0.000 0.000 0.333 33 Y C -0.991 174.931 175.900 0.037 0.000 1.242 33 Y CA -1.413 56.678 58.100 -0.014 0.000 1.059 33 Y CB 0.656 39.241 38.460 0.208 0.000 1.306 33 Y HN 0.336 nan 8.280 nan 0.000 0.454 34 T N 1.961 116.510 114.554 -0.009 0.000 2.867 34 T HA 0.356 4.706 4.350 -0.001 0.000 0.282 34 T C -0.894 173.753 174.700 -0.089 0.000 1.000 34 T CA -0.330 61.702 62.100 -0.113 0.000 1.042 34 T CB 1.438 70.302 68.868 -0.006 0.000 0.973 34 T HN 0.737 nan 8.240 nan 0.000 0.465 40 A N 0.270 123.057 122.820 -0.055 0.000 2.309 40 A HA 0.933 5.253 4.320 -0.001 0.000 0.317 40 A C 0.522 178.033 177.584 -0.122 0.000 1.134 40 A CA -0.571 51.425 52.037 -0.069 0.000 0.866 40 A CB 0.834 19.803 19.000 -0.053 0.000 1.329 40 A HN 0.522 nan 8.150 nan 0.000 0.477 41 T N 2.584 117.071 114.554 -0.112 0.000 2.817 41 T HA 0.229 4.579 4.350 -0.001 0.000 0.295 41 T C -0.104 174.486 174.700 -0.184 0.000 0.958 41 T CA 0.253 62.265 62.100 -0.147 0.000 1.157 41 T CB -0.444 68.366 68.868 -0.097 0.000 0.898 41 T HN 0.528 nan 8.240 nan 0.000 0.536 42 N N 2.489 120.994 118.700 -0.325 0.000 2.292 42 N HA 0.563 5.303 4.740 -0.001 0.000 0.303 42 N C -0.906 174.549 175.510 -0.093 0.000 1.140 42 N CA -0.633 52.239 53.050 -0.297 0.000 0.788 42 N CB 2.238 40.366 38.487 -0.598 0.000 1.361 42 N HN 0.467 nan 8.380 nan 0.000 0.489 43 I N 2.067 122.711 120.570 0.124 0.000 2.468 43 I HA 0.208 4.378 4.170 -0.001 0.000 0.284 43 I C -0.680 175.716 176.117 0.465 0.000 1.038 43 I CA -0.742 60.732 61.300 0.290 0.000 1.083 43 I CB 1.927 40.004 38.000 0.129 0.000 1.223 43 I HN 0.195 nan 8.210 nan 0.000 0.443 44 L N 9.003 130.570 121.223 0.572 0.000 2.395 44 L HA 0.565 4.904 4.340 -0.001 0.000 0.269 44 L C -0.791 176.403 176.870 0.540 0.000 1.133 44 L CA 0.333 55.453 54.840 0.465 0.000 0.812 44 L CB 0.599 42.858 42.059 0.332 0.000 1.125 44 L HN 0.539 nan 8.230 nan 0.000 0.452 45 Y N 1.173 121.596 120.300 0.204 0.000 2.779 45 Y HA 0.601 5.151 4.550 -0.001 0.000 0.340 45 Y C -1.290 174.692 175.900 0.136 0.000 1.252 45 Y CA -1.542 56.683 58.100 0.209 0.000 1.072 45 Y CB 0.869 39.459 38.460 0.216 0.000 1.343 45 Y HN 0.461 nan 8.280 nan 0.000 0.450 46 R N 2.380 122.982 120.500 0.169 0.000 2.229 46 R HA 0.489 4.829 4.340 -0.001 0.000 0.328 46 R C -0.359 175.992 176.300 0.086 0.000 1.009 46 R CA -0.846 55.281 56.100 0.044 0.000 0.864 46 R CB 1.374 31.741 30.300 0.112 0.000 1.085 46 R HN 0.636 nan 8.270 nan 0.000 0.453 47 R N 1.028 121.489 120.500 -0.065 0.000 2.652 47 R HA 0.011 4.351 4.340 -0.001 0.000 0.272 47 R C 1.235 177.580 176.300 0.074 0.000 1.162 47 R CA -0.649 55.473 56.100 0.036 0.000 1.199 47 R CB 0.479 30.756 30.300 -0.040 0.000 1.166 47 R HN 0.576 nan 8.270 nan 0.000 0.597 48 E N 1.282 121.530 120.200 0.080 0.000 2.072 48 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 48 E C 1.133 177.756 176.600 0.038 0.000 0.985 48 E CA 1.575 58.012 56.400 0.061 0.000 0.801 48 E CB -0.112 29.621 29.700 0.056 0.000 0.750 48 E HN 0.571 nan 8.360 nan 0.000 0.452 49 D N -1.324 119.091 120.400 0.026 0.000 2.378 49 D HA -0.017 4.622 4.640 -0.001 0.000 0.227 49 D C 1.313 177.617 176.300 0.007 0.000 1.012 49 D CA 1.024 55.032 54.000 0.014 0.000 0.905 49 D CB -0.097 40.707 40.800 0.007 0.000 0.895 49 D HN 0.255 nan 8.370 nan 0.000 0.532 50 G N -0.585 108.220 108.800 0.008 0.000 2.194 50 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.236 50 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.236 50 G C 0.246 175.134 174.900 -0.019 0.000 0.987 50 G CA -0.061 45.040 45.100 0.002 0.000 0.635 50 G HN 0.399 nan 8.290 nan 0.000 0.520 51 N N 0.105 118.783 118.700 -0.036 0.000 2.408 51 N HA 0.526 5.265 4.740 -0.001 0.000 0.260 51 N C 0.480 175.920 175.510 -0.116 0.000 1.242 51 N CA -0.172 52.842 53.050 -0.060 0.000 0.959 51 N CB 0.530 38.986 38.487 -0.053 0.000 1.201 51 N HN 0.253 nan 8.380 nan 0.000 0.511 52 L N 0.829 121.978 121.223 -0.124 0.000 2.265 52 L HA 0.416 4.756 4.340 -0.001 0.000 0.288 52 L C 1.136 177.841 176.870 -0.276 0.000 1.058 52 L CA -0.615 54.111 54.840 -0.189 0.000 0.809 52 L CB 0.867 42.865 42.059 -0.102 0.000 1.179 52 L HN 0.460 nan 8.230 nan 0.000 0.429 53 G N 3.958 112.389 108.800 -0.614 0.000 2.461 53 G HA2 0.608 4.568 3.960 -0.001 0.000 0.329 53 G HA3 0.608 4.568 3.960 -0.001 0.000 0.329 53 G C -1.333 173.383 174.900 -0.308 0.000 1.170 53 G CA -0.414 44.306 45.100 -0.632 0.000 0.935 53 G HN 0.361 nan 8.290 nan 0.000 0.492 54 L N 1.146 122.424 121.223 0.093 0.000 2.439 54 L HA 0.550 4.890 4.340 -0.001 0.000 0.270 54 L C -1.154 175.889 176.870 0.288 0.000 0.972 54 L CA -0.633 54.356 54.840 0.247 0.000 0.836 54 L CB 1.474 43.628 42.059 0.158 0.000 1.255 54 L HN 0.451 nan 8.230 nan 0.000 0.404 55 I N 4.349 125.093 120.570 0.290 0.000 2.328 55 I HA 0.292 4.461 4.170 -0.001 0.000 0.287 55 I C 0.135 176.287 176.117 0.058 0.000 1.012 55 I CA -0.303 61.079 61.300 0.136 0.000 1.195 55 I CB 1.711 39.727 38.000 0.028 0.000 1.350 55 I HN 0.609 nan 8.210 nan 0.000 0.464 56 E N 6.178 126.398 120.200 0.034 0.000 2.134 56 E HA 0.631 4.981 4.350 -0.001 0.000 0.278 56 E C -1.024 175.564 176.600 -0.021 0.000 0.959 56 E CA -0.598 55.798 56.400 -0.008 0.000 0.783 56 E CB 1.368 31.070 29.700 0.004 0.000 1.095 56 E HN 0.699 nan 8.360 nan 0.000 0.399 57 A N 4.497 127.292 122.820 -0.042 0.000 2.342 57 A HA 0.614 4.934 4.320 -0.001 0.000 0.323 57 A C -0.741 176.819 177.584 -0.040 0.000 1.125 57 A CA -0.723 51.290 52.037 -0.041 0.000 0.785 57 A CB 1.381 20.351 19.000 -0.051 0.000 1.221 57 A HN 0.566 nan 8.150 nan 0.000 0.463 58 K N 0.000 120.382 120.400 -0.031 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 58 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 58 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543