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 1jy2_1_S DATA FIRST_RESID 2 DATA SEQUENCE VATRDNCCIL DERFGSYCPT TCGIADFLNN YQTSVDKDLR TLEGILY 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.060 176.094 -0.056 0.000 1.182 2 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 2 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 3 A N 4.485 127.243 122.820 -0.104 0.000 2.477 3 A HA 0.774 5.123 4.320 0.048 0.000 0.246 3 A C 0.471 177.952 177.584 -0.170 0.000 1.078 3 A CA 0.763 52.688 52.037 -0.188 0.000 0.770 3 A CB 0.307 19.031 19.000 -0.461 0.000 1.011 3 A HN 1.904 nan 8.150 nan 0.000 0.494 4 T N -0.433 114.043 114.554 -0.130 0.000 2.865 4 T HA 0.522 4.901 4.350 0.048 0.000 0.294 4 T C 0.879 175.527 174.700 -0.085 0.000 1.119 4 T CA -0.912 61.131 62.100 -0.095 0.000 1.007 4 T CB 1.079 69.912 68.868 -0.059 0.000 1.225 4 T HN 0.465 nan 8.240 nan 0.000 0.515 5 R N 0.670 121.133 120.500 -0.062 0.000 2.127 5 R HA -0.057 4.312 4.340 0.048 0.000 0.238 5 R C 1.257 177.537 176.300 -0.034 0.000 1.134 5 R CA 1.557 57.630 56.100 -0.045 0.000 0.975 5 R CB -0.929 29.354 30.300 -0.030 0.000 0.865 5 R HN 0.704 nan 8.270 nan 0.000 0.447 6 D N 0.266 120.648 120.400 -0.031 0.000 2.162 6 D HA -0.092 4.577 4.640 0.048 0.000 0.203 6 D C 1.239 177.526 176.300 -0.021 0.000 0.967 6 D CA 1.055 55.042 54.000 -0.022 0.000 0.840 6 D CB -0.247 40.542 40.800 -0.019 0.000 0.972 6 D HN 0.364 nan 8.370 nan 0.000 0.482 7 N N -0.658 118.024 118.700 -0.029 0.000 2.236 7 N HA -0.002 4.767 4.740 0.048 0.000 0.196 7 N C -0.631 174.865 175.510 -0.022 0.000 1.114 7 N CA -0.275 52.762 53.050 -0.022 0.000 0.859 7 N CB -0.064 38.410 38.487 -0.022 0.000 0.982 7 N HN -0.013 nan 8.380 nan 0.000 0.493 8 C N 1.181 120.460 119.300 -0.035 0.000 2.919 8 C HA 0.368 4.857 4.460 0.048 0.000 0.337 8 C C 1.672 176.648 174.990 -0.023 0.000 1.039 8 C CA -1.081 57.919 59.018 -0.031 0.000 1.373 8 C CB -0.965 26.718 27.740 -0.096 0.000 1.843 8 C HN 0.602 nan 8.230 nan 0.000 0.493 9 C N 3.783 123.083 119.300 0.001 0.000 2.437 9 C HA 0.054 4.543 4.460 0.048 0.000 0.283 9 C C 1.764 176.762 174.990 0.013 0.000 1.424 9 C CA 1.132 60.152 59.018 0.003 0.000 1.782 9 C CB -1.833 25.910 27.740 0.006 0.000 1.833 9 C HN 0.839 nan 8.230 nan 0.000 0.532 10 I N -1.214 119.378 120.570 0.037 0.000 3.956 10 I HA 0.320 4.518 4.170 0.048 0.000 0.333 10 I C 0.689 176.859 176.117 0.088 0.000 1.302 10 I CA -0.585 60.748 61.300 0.055 0.000 1.122 10 I CB -0.527 37.513 38.000 0.066 0.000 1.013 10 I HN 0.145 nan 8.210 nan 0.000 0.405 11 L N 3.071 124.307 121.223 0.022 0.000 2.667 11 L HA 0.095 4.463 4.340 0.048 0.000 0.278 11 L C -0.496 176.394 176.870 0.033 0.000 1.217 11 L CA 1.162 55.954 54.840 -0.080 0.000 0.935 11 L CB -0.233 41.688 42.059 -0.230 0.000 1.193 11 L HN 0.268 nan 8.230 nan 0.000 0.493 12 D N 3.247 123.744 120.400 0.160 0.000 2.476 12 D HA 0.185 4.854 4.640 0.048 0.000 0.251 12 D C 0.428 176.917 176.300 0.314 0.000 1.291 12 D CA -0.350 53.795 54.000 0.241 0.000 0.939 12 D CB 1.194 42.196 40.800 0.338 0.000 1.221 12 D HN 0.622 nan 8.370 nan 0.000 0.567 13 E N 1.627 121.921 120.200 0.156 0.000 2.401 13 E HA -0.054 4.325 4.350 0.048 0.000 0.199 13 E C 1.538 178.213 176.600 0.127 0.000 1.023 13 E CA 0.680 57.153 56.400 0.121 0.000 0.859 13 E CB 0.079 29.802 29.700 0.038 0.000 0.780 13 E HN 0.405 nan 8.360 nan 0.000 0.523 14 R N -0.462 120.105 120.500 0.112 0.000 2.285 14 R HA -0.021 4.348 4.340 0.048 0.000 0.213 14 R C 0.650 176.821 176.300 -0.216 0.000 1.068 14 R CA 0.664 56.711 56.100 -0.088 0.000 1.004 14 R CB -0.091 30.086 30.300 -0.204 0.000 0.873 14 R HN 0.207 nan 8.270 nan 0.000 0.467 15 F N 0.062 120.071 119.950 0.098 0.000 2.693 15 F HA 0.282 4.809 4.527 -0.000 0.000 0.303 15 F C 1.442 177.311 175.800 0.115 0.000 1.097 15 F CA 0.336 58.393 58.000 0.095 0.000 1.330 15 F CB 0.449 39.503 39.000 0.090 0.000 1.067 15 F HN 0.103 nan 8.300 nan 0.000 0.565 16 G N -0.035 108.910 108.800 0.242 0.000 2.698 16 G HA2 -0.196 3.793 3.960 0.048 0.000 0.225 16 G HA3 -0.196 3.793 3.960 0.048 0.000 0.225 16 G C -0.276 174.795 174.900 0.286 0.000 1.345 16 G CA -0.753 44.461 45.100 0.190 0.000 0.871 16 G HN 0.112 nan 8.290 nan 0.000 0.540 17 S N -0.107 115.717 115.700 0.207 0.000 2.576 17 S HA 0.555 5.053 4.470 0.048 0.000 0.276 17 S C -0.356 174.467 174.600 0.371 0.000 1.339 17 S CA -0.086 58.253 58.200 0.232 0.000 1.039 17 S CB 0.624 63.894 63.200 0.116 0.000 0.902 17 S HN 0.511 nan 8.310 nan 0.000 0.516 18 Y N 0.253 120.564 120.300 0.018 0.000 2.376 18 Y HA 0.537 5.116 4.550 0.048 0.000 0.325 18 Y C 0.595 176.494 175.900 -0.002 0.000 1.199 18 Y CA -1.540 56.565 58.100 0.009 0.000 1.206 18 Y CB 0.900 39.362 38.460 0.004 0.000 1.229 18 Y HN 0.606 nan 8.280 nan 0.000 0.480 19 C N 1.782 121.138 119.300 0.093 0.000 3.171 19 C HA 0.584 5.072 4.460 0.048 0.000 0.308 19 C C -2.062 172.933 174.990 0.008 0.000 1.334 19 C CA -1.377 57.662 59.018 0.035 0.000 1.473 19 C CB 1.447 29.187 27.740 0.000 0.000 1.866 19 C HN 0.664 nan 8.230 nan 0.000 0.465 20 P HA 0.344 nan 4.420 nan 0.000 0.272 20 P C -0.150 177.137 177.300 -0.022 0.000 1.240 20 P CA 0.014 63.108 63.100 -0.010 0.000 0.791 20 P CB 0.267 31.952 31.700 -0.025 0.000 0.978 21 T N -3.619 110.925 114.554 -0.018 0.000 2.881 21 T HA 0.236 4.615 4.350 0.048 0.000 0.278 21 T C 1.246 175.940 174.700 -0.009 0.000 0.982 21 T CA 0.017 62.104 62.100 -0.022 0.000 0.989 21 T CB 0.367 69.222 68.868 -0.022 0.000 1.058 21 T HN 0.503 nan 8.240 nan 0.000 0.529 22 T N -1.998 112.551 114.554 -0.008 0.000 3.007 22 T HA -0.077 4.302 4.350 0.048 0.000 0.270 22 T C 1.980 176.690 174.700 0.016 0.000 1.107 22 T CA 0.686 62.788 62.100 0.003 0.000 1.118 22 T CB -1.167 67.702 68.868 0.002 0.000 0.889 22 T HN 0.693 nan 8.240 nan 0.000 0.506 23 C N 1.569 120.876 119.300 0.013 0.000 2.457 23 C HA 0.225 4.714 4.460 0.048 0.000 0.278 23 C C 3.214 178.227 174.990 0.038 0.000 1.309 23 C CA 0.250 59.281 59.018 0.022 0.000 1.735 23 C CB -1.498 26.250 27.740 0.014 0.000 1.992 23 C HN 0.739 nan 8.230 nan 0.000 0.493 24 G N 0.904 109.724 108.800 0.034 0.000 2.418 24 G HA2 -0.143 3.846 3.960 0.048 0.000 0.217 24 G HA3 -0.143 3.846 3.960 0.048 0.000 0.217 24 G C 1.399 176.349 174.900 0.084 0.000 1.158 24 G CA 0.722 45.853 45.100 0.053 0.000 0.771 24 G HN 0.370 nan 8.290 nan 0.000 0.545 25 I N 1.873 122.475 120.570 0.054 0.000 2.179 25 I HA -0.124 4.075 4.170 0.048 0.000 0.242 25 I C 3.246 179.440 176.117 0.128 0.000 1.088 25 I CA 1.247 62.587 61.300 0.067 0.000 1.357 25 I CB -1.351 36.663 38.000 0.023 0.000 1.051 25 I HN 0.264 nan 8.210 nan 0.000 0.409 26 A N 0.490 123.364 122.820 0.090 0.000 1.933 26 A HA -0.201 4.148 4.320 0.048 0.000 0.218 26 A C 1.991 179.634 177.584 0.099 0.000 1.175 26 A CA 1.815 53.905 52.037 0.087 0.000 0.628 26 A CB -0.547 18.485 19.000 0.054 0.000 0.814 26 A HN 0.363 nan 8.150 nan 0.000 0.444 27 D N -1.155 119.303 120.400 0.097 0.000 2.117 27 D HA -0.109 4.560 4.640 0.048 0.000 0.198 27 D C 1.626 177.988 176.300 0.104 0.000 0.982 27 D CA 1.114 55.163 54.000 0.082 0.000 0.828 27 D CB -0.428 40.412 40.800 0.067 0.000 0.967 27 D HN 0.492 nan 8.370 nan 0.000 0.464 28 F N 1.294 121.261 119.950 0.028 0.000 2.102 28 F HA -0.189 4.367 4.527 0.048 0.000 0.298 28 F C 2.142 177.989 175.800 0.078 0.000 1.105 28 F CA 0.872 58.893 58.000 0.034 0.000 1.239 28 F CB -0.236 38.765 39.000 0.002 0.000 0.991 28 F HN -0.101 nan 8.300 nan 0.000 0.474 29 L N 1.233 122.642 121.223 0.310 0.000 2.042 29 L HA -0.260 4.109 4.340 0.048 0.000 0.210 29 L C 2.267 179.209 176.870 0.120 0.000 1.076 29 L CA 2.163 57.162 54.840 0.265 0.000 0.749 29 L CB -1.326 40.868 42.059 0.225 0.000 0.893 29 L HN 0.356 nan 8.230 nan 0.000 0.432 30 N N -0.212 118.523 118.700 0.058 0.000 2.084 30 N HA -0.268 4.501 4.740 0.048 0.000 0.190 30 N C 1.785 177.273 175.510 -0.036 0.000 1.030 30 N CA 1.736 54.794 53.050 0.012 0.000 0.849 30 N CB -0.236 38.258 38.487 0.012 0.000 1.012 30 N HN 0.546 nan 8.380 nan 0.000 0.423 31 N N -0.393 118.261 118.700 -0.076 0.000 2.120 31 N HA -0.214 4.555 4.740 0.048 0.000 0.188 31 N C 1.874 177.305 175.510 -0.132 0.000 1.024 31 N CA 1.288 54.266 53.050 -0.120 0.000 0.852 31 N CB -0.467 37.916 38.487 -0.173 0.000 1.003 31 N HN 0.338 nan 8.380 nan 0.000 0.424 32 Y N 0.800 120.891 120.300 -0.347 0.000 2.163 32 Y HA -0.077 4.502 4.550 0.048 0.000 0.288 32 Y C 2.436 178.257 175.900 -0.131 0.000 1.136 32 Y CA 1.631 59.554 58.100 -0.294 0.000 1.147 32 Y CB -0.652 37.581 38.460 -0.378 0.000 0.987 32 Y HN 0.152 nan 8.280 nan 0.000 0.509 33 Q N -0.023 119.649 119.800 -0.213 0.000 2.119 33 Q HA -0.138 4.231 4.340 0.048 0.000 0.201 33 Q C 1.972 177.849 176.000 -0.204 0.000 0.972 33 Q CA 2.237 57.877 55.803 -0.272 0.000 0.847 33 Q CB -0.366 28.315 28.738 -0.095 0.000 0.903 33 Q HN 0.564 nan 8.270 nan 0.000 0.433 34 T N 0.088 114.562 114.554 -0.134 0.000 2.777 34 T HA -0.104 4.275 4.350 0.048 0.000 0.266 34 T C 1.916 176.548 174.700 -0.115 0.000 1.040 34 T CA 1.421 63.460 62.100 -0.102 0.000 1.141 34 T CB -0.264 68.562 68.868 -0.070 0.000 0.868 34 T HN 0.295 nan 8.240 nan 0.000 0.444 35 S N 0.576 116.198 115.700 -0.130 0.000 2.343 35 S HA -0.107 4.392 4.470 0.048 0.000 0.219 35 S C 2.192 176.711 174.600 -0.136 0.000 1.033 35 S CA 1.335 59.468 58.200 -0.112 0.000 1.014 35 S CB -0.592 62.553 63.200 -0.092 0.000 0.915 35 S HN 0.263 nan 8.310 nan 0.000 0.435 36 V N 1.947 121.727 119.914 -0.224 0.000 2.407 36 V HA -0.151 3.998 4.120 0.048 0.000 0.248 36 V C 2.326 178.318 176.094 -0.169 0.000 1.055 36 V CA 2.321 64.486 62.300 -0.224 0.000 1.049 36 V CB -0.986 30.593 31.823 -0.407 0.000 0.662 36 V HN 0.667 nan 8.190 nan 0.000 0.455 37 D N 0.051 120.349 120.400 -0.171 0.000 2.178 37 D HA -0.240 4.429 4.640 0.048 0.000 0.201 37 D C 2.187 178.434 176.300 -0.088 0.000 0.980 37 D CA 1.559 55.489 54.000 -0.116 0.000 0.842 37 D CB -0.140 40.599 40.800 -0.102 0.000 0.948 37 D HN 0.439 nan 8.370 nan 0.000 0.472 38 K N 0.054 120.402 120.400 -0.086 0.000 2.001 38 K HA -0.170 4.179 4.320 0.048 0.000 0.208 38 K C 1.435 177.996 176.600 -0.066 0.000 1.048 38 K CA 1.702 57.949 56.287 -0.067 0.000 0.932 38 K CB -0.062 32.402 32.500 -0.060 0.000 0.715 38 K HN 0.038 nan 8.250 nan 0.000 0.437 39 D N 1.086 121.444 120.400 -0.070 0.000 2.123 39 D HA -0.175 4.494 4.640 0.048 0.000 0.196 39 D C 2.043 178.299 176.300 -0.073 0.000 0.992 39 D CA 1.112 55.074 54.000 -0.064 0.000 0.833 39 D CB -0.195 40.570 40.800 -0.058 0.000 0.954 39 D HN 0.241 nan 8.370 nan 0.000 0.455 40 L N 0.254 121.429 121.223 -0.080 0.000 1.994 40 L HA -0.118 4.251 4.340 0.048 0.000 0.208 40 L C 2.630 179.440 176.870 -0.100 0.000 1.071 40 L CA 1.116 55.904 54.840 -0.087 0.000 0.745 40 L CB -0.256 41.758 42.059 -0.076 0.000 0.892 40 L HN -0.062 nan 8.230 nan 0.000 0.431 41 R N -0.727 119.725 120.500 -0.081 0.000 2.117 41 R HA -0.168 4.201 4.340 0.048 0.000 0.243 41 R C 2.236 178.484 176.300 -0.086 0.000 1.143 41 R CA 1.910 57.965 56.100 -0.074 0.000 0.968 41 R CB -0.604 29.666 30.300 -0.051 0.000 0.863 41 R HN 0.372 nan 8.270 nan 0.000 0.444 42 T N 1.257 115.763 114.554 -0.080 0.000 2.746 42 T HA -0.070 4.309 4.350 0.048 0.000 0.267 42 T C 1.805 176.445 174.700 -0.099 0.000 1.039 42 T CA 0.977 63.032 62.100 -0.075 0.000 1.142 42 T CB -0.034 68.798 68.868 -0.061 0.000 0.866 42 T HN 0.152 nan 8.240 nan 0.000 0.444 43 L N 0.464 121.612 121.223 -0.125 0.000 2.131 43 L HA 0.011 4.380 4.340 0.048 0.000 0.206 43 L C 2.566 179.269 176.870 -0.279 0.000 1.087 43 L CA 1.168 55.911 54.840 -0.161 0.000 0.767 43 L CB -0.445 41.526 42.059 -0.147 0.000 0.917 43 L HN 0.299 nan 8.230 nan 0.000 0.441 44 E N 0.000 119.997 120.200 -0.339 0.000 2.268 44 E HA -0.116 4.262 4.350 0.048 0.000 0.195 44 E C 2.161 178.559 176.600 -0.337 0.000 0.995 44 E CA 0.840 56.883 56.400 -0.595 0.000 0.836 44 E CB -0.142 29.331 29.700 -0.379 0.000 0.763 44 E HN 0.526 nan 8.360 nan 0.000 0.491 45 G N 0.815 109.515 108.800 -0.165 0.000 2.453 45 G HA2 -0.117 3.872 3.960 0.048 0.000 0.215 45 G HA3 -0.117 3.872 3.960 0.048 0.000 0.215 45 G C 1.547 176.415 174.900 -0.055 0.000 1.147 45 G CA 0.099 45.158 45.100 -0.069 0.000 0.802 45 G HN 0.088 nan 8.290 nan 0.000 0.535 46 I N 0.366 120.884 120.570 -0.086 0.000 2.277 46 I HA -0.005 4.194 4.170 0.048 0.000 0.243 46 I C 2.252 178.346 176.117 -0.038 0.000 1.094 46 I CA 0.474 61.741 61.300 -0.055 0.000 1.393 46 I CB -0.010 37.954 38.000 -0.060 0.000 1.078 46 I HN 0.028 nan 8.210 nan 0.000 0.417 47 L N -0.364 120.801 121.223 -0.095 0.000 2.270 47 L HA 0.038 4.406 4.340 0.048 0.000 0.210 47 L C 1.014 178.018 176.870 0.223 0.000 1.104 47 L CA 1.266 56.099 54.840 -0.011 0.000 0.804 47 L CB -0.995 41.001 42.059 -0.106 0.000 0.937 47 L HN 0.209 nan 8.230 nan 0.000 0.450 48 Y N 0.000 120.297 120.300 -0.005 0.000 0.000 48 Y HA 0.000 4.579 4.550 0.048 0.000 0.000 48 Y CA 0.000 58.097 58.100 -0.005 0.000 0.000 48 Y CB 0.000 38.457 38.460 -0.006 0.000 0.000 48 Y HN 0.000 nan 8.280 nan 0.000 0.000