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 2crc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPVG WQCPGCTFIN KPTRPGCEMC CRARPEAYQV PASYQPSGPS DATA SEQUENCE SG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 S N 2.280 117.987 115.700 0.012 0.000 2.454 2 S HA 0.155 4.630 4.470 0.009 0.000 0.306 2 S C -0.032 174.574 174.600 0.010 0.000 1.100 2 S CA -0.570 57.636 58.200 0.011 0.000 1.087 2 S CB 0.963 64.171 63.200 0.013 0.000 1.019 2 S HN 0.122 8.440 8.310 0.014 0.000 0.480 3 S N 5.945 121.650 115.700 0.008 0.000 2.448 3 S HA 0.018 4.493 4.470 0.007 0.000 0.279 3 S C 0.242 174.846 174.600 0.008 0.000 1.195 3 S CA 0.519 58.723 58.200 0.007 0.000 1.051 3 S CB 0.073 63.276 63.200 0.006 0.000 0.948 3 S HN 0.433 8.747 8.310 0.007 0.000 0.493 4 G N 7.201 116.006 108.800 0.008 0.000 2.438 4 G HA2 -0.141 3.824 3.960 0.009 0.000 0.272 4 G HA3 -0.141 3.823 3.960 0.008 0.000 0.272 4 G C -0.282 174.624 174.900 0.010 0.000 0.991 4 G CA 0.257 45.362 45.100 0.009 0.000 1.348 4 G HN 0.417 8.712 8.290 0.008 0.000 0.483 5 S N 1.157 116.864 115.700 0.013 0.000 2.751 5 S HA 0.072 4.549 4.470 0.012 0.000 0.247 5 S C 0.504 175.115 174.600 0.019 0.000 1.103 5 S CA -0.749 57.460 58.200 0.015 0.000 1.090 5 S CB 0.921 64.131 63.200 0.018 0.000 0.928 5 S HN 0.076 8.394 8.310 0.014 0.000 0.502 6 S N 3.121 118.831 115.700 0.018 0.000 2.353 6 S HA -0.115 4.372 4.470 0.028 0.000 0.222 6 S C 0.526 175.137 174.600 0.018 0.000 1.035 6 S CA 1.518 59.730 58.200 0.021 0.000 1.025 6 S CB 0.157 63.368 63.200 0.018 0.000 0.902 6 S HN -0.268 7.990 8.310 0.015 0.060 0.440 7 G N 1.334 110.140 108.800 0.010 0.000 2.591 7 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.278 7 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.278 7 G C -2.267 172.631 174.900 -0.003 0.000 1.293 7 G CA -0.651 44.450 45.100 0.001 0.000 0.930 7 G HN 0.010 8.306 8.290 0.010 0.000 0.562 8 P HA 0.143 4.552 4.420 -0.018 0.000 0.274 8 P C -0.169 177.110 177.300 -0.035 0.000 1.260 8 P CA -0.466 62.616 63.100 -0.031 0.000 0.793 8 P CB 0.422 32.087 31.700 -0.058 0.000 1.048 9 V N -3.740 116.148 119.914 -0.042 0.000 3.641 9 V HA -0.051 4.051 4.120 -0.030 0.000 0.286 9 V C 0.291 176.312 176.094 -0.122 0.000 1.027 9 V CA -0.314 61.952 62.300 -0.057 0.000 1.032 9 V CB -0.124 31.674 31.823 -0.042 0.000 1.238 9 V HN -0.018 8.150 8.190 -0.036 0.000 0.439 10 G N -1.390 107.324 108.800 -0.144 0.000 2.757 10 G HA2 -0.313 3.527 3.960 -0.233 0.000 0.686 10 G HA3 -0.313 3.393 3.960 -0.365 0.035 0.686 10 G C -0.963 173.767 174.900 -0.284 0.000 1.452 10 G CA -0.374 44.567 45.100 -0.265 0.000 0.922 10 G HN -0.137 8.075 8.290 -0.130 0.000 0.588 11 W N -0.459 120.564 121.300 -0.461 0.000 2.331 11 W HA 0.191 4.481 4.660 -0.618 0.000 0.306 11 W C -1.352 174.937 176.519 -0.383 0.000 1.162 11 W CA -2.792 54.136 57.345 -0.695 0.000 1.232 11 W CB 0.242 28.852 29.460 -1.418 0.000 1.235 11 W HN 0.423 8.111 8.180 -0.820 0.000 0.479 12 Q N 5.662 125.386 119.800 -0.127 0.000 2.263 12 Q HA -0.197 4.075 4.340 -0.258 -0.086 0.270 12 Q C -0.914 175.130 176.000 0.073 0.000 1.104 12 Q CA 0.179 55.917 55.803 -0.109 0.000 0.909 12 Q CB 0.402 29.112 28.738 -0.047 0.000 1.214 12 Q HN 0.328 8.553 8.270 -0.076 0.000 0.400 13 C N 7.459 126.775 119.300 0.027 0.000 2.334 13 C HA -0.118 4.695 4.460 0.589 0.000 0.395 13 C C 0.785 175.890 174.990 0.191 0.000 1.507 13 C CA -0.414 58.750 59.018 0.243 0.000 1.494 13 C CB -0.277 27.565 27.740 0.170 0.000 2.509 13 C HN 0.163 8.223 8.230 -0.169 0.068 0.599 14 P HA -0.064 4.416 4.420 0.101 0.000 0.244 14 P C -0.692 176.662 177.300 0.090 0.000 1.211 14 P CA 1.209 64.379 63.100 0.118 0.000 0.760 14 P CB 0.004 31.760 31.700 0.093 0.000 0.961 15 G N -1.197 107.663 108.800 0.101 0.000 2.831 15 G HA2 0.084 4.078 3.960 0.056 0.000 0.200 15 G HA3 0.084 4.086 3.960 0.070 0.000 0.200 15 G C -0.073 174.864 174.900 0.061 0.000 1.130 15 G CA 0.147 45.289 45.100 0.071 0.000 0.678 15 G HN 0.138 8.388 8.290 0.133 0.120 0.795 16 C N -0.014 119.332 119.300 0.076 0.000 3.104 16 C HA 0.467 4.954 4.460 0.044 0.000 0.284 16 C C -0.229 174.813 174.990 0.087 0.000 1.326 16 C CA -2.174 56.882 59.018 0.064 0.000 1.725 16 C CB 0.199 27.965 27.740 0.042 0.000 2.156 16 C HN 0.012 8.303 8.230 0.101 0.000 0.638 17 T N 0.396 115.000 114.554 0.083 0.000 3.760 17 T HA -0.508 4.016 4.350 0.046 -0.147 0.366 17 T C -1.195 173.540 174.700 0.059 0.000 0.761 17 T CA 1.276 63.410 62.100 0.056 0.000 1.887 17 T CB -2.229 66.662 68.868 0.037 0.000 1.811 17 T HN 0.088 8.244 8.240 0.088 0.137 0.749 18 F N 1.967 121.849 119.950 -0.113 0.000 2.384 18 F HA 0.041 4.491 4.527 -0.128 0.000 0.359 18 F C -0.986 174.643 175.800 -0.285 0.000 1.143 18 F CA -1.794 56.106 58.000 -0.167 0.000 1.216 18 F CB -0.138 38.768 39.000 -0.156 0.000 1.512 18 F HN -0.779 7.632 8.300 0.149 -0.022 0.573 19 I N 6.569 126.780 120.570 -0.598 0.000 3.581 19 I HA -0.348 3.510 4.170 -0.519 0.000 0.304 19 I C -0.889 174.641 176.117 -0.978 0.000 1.244 19 I CA 0.949 61.856 61.300 -0.655 0.000 1.418 19 I CB -2.096 35.629 38.000 -0.458 0.000 1.503 19 I HN -0.311 7.673 8.210 -0.376 0.000 0.571 20 N N 8.319 126.356 118.700 -1.105 0.000 2.479 20 N HA 0.086 4.292 4.740 -0.891 0.000 0.285 20 N C -0.802 174.169 175.510 -0.898 0.000 1.075 20 N CA -0.656 51.713 53.050 -1.135 0.000 0.967 20 N CB 1.906 39.407 38.487 -1.642 0.000 1.137 20 N HN -0.005 7.572 8.380 -1.162 0.105 0.472 21 K N 3.029 123.145 120.400 -0.474 0.000 2.591 21 K HA -0.103 4.084 4.320 -0.221 0.000 0.280 21 K C -0.362 176.162 176.600 -0.127 0.000 0.964 21 K CA 0.793 56.943 56.287 -0.229 0.000 1.014 21 K CB -0.613 31.845 32.500 -0.071 0.000 0.877 21 K HN 0.533 8.542 8.250 -0.401 0.000 0.502 22 P HA -0.058 4.551 4.420 0.315 0.000 0.239 22 P C -0.584 176.802 177.300 0.143 0.000 1.184 22 P CA 1.395 64.532 63.100 0.061 0.000 0.760 22 P CB -0.080 31.438 31.700 -0.304 0.000 0.884 23 T N -8.419 106.227 114.554 0.154 0.000 2.990 23 T HA 0.027 4.488 4.350 0.185 0.000 0.250 23 T C -0.090 174.727 174.700 0.195 0.000 1.041 23 T CA -0.724 61.487 62.100 0.185 0.000 1.010 23 T CB 0.006 68.989 68.868 0.192 0.000 1.003 23 T HN -0.449 7.759 8.240 0.108 0.098 0.499 24 R N 3.856 124.496 120.500 0.233 0.000 2.233 24 R HA 0.468 4.929 4.340 0.201 0.000 0.334 24 R C -1.271 175.334 176.300 0.508 0.000 1.037 24 R CA -3.051 53.208 56.100 0.264 0.000 0.920 24 R CB 1.480 31.876 30.300 0.159 0.000 1.137 24 R HN -0.561 7.714 8.270 0.206 0.119 0.492 25 P HA -0.011 4.424 4.420 0.024 0.000 0.239 25 P C -1.779 175.665 177.300 0.240 0.000 1.184 25 P CA 0.341 63.545 63.100 0.174 0.000 0.760 25 P CB 0.373 32.104 31.700 0.052 0.000 0.884 26 G N -3.255 105.820 108.800 0.459 0.000 2.630 26 G HA2 0.095 4.268 3.960 0.355 0.000 0.296 26 G HA3 0.095 4.203 3.960 0.246 0.000 0.296 26 G C -1.476 173.718 174.900 0.490 0.000 1.285 26 G CA -2.095 43.251 45.100 0.410 0.000 0.958 26 G HN -0.583 7.854 8.290 0.437 0.115 0.479 27 C N -0.174 119.343 119.300 0.362 0.000 2.335 27 C HA 0.166 4.866 4.460 0.114 -0.172 0.363 27 C C 0.367 175.414 174.990 0.095 0.000 1.198 27 C CA -1.648 57.494 59.018 0.207 0.000 2.279 27 C CB 1.409 29.275 27.740 0.210 0.000 2.334 27 C HN 0.361 8.776 8.230 0.307 0.000 0.559 28 E N 4.381 124.591 120.200 0.016 0.000 2.206 28 E HA 0.102 4.430 4.350 -0.038 0.000 0.195 28 E C 0.508 176.956 176.600 -0.254 0.000 0.935 28 E CA 1.976 58.307 56.400 -0.116 0.000 0.875 28 E CB 0.627 30.249 29.700 -0.129 0.000 0.841 28 E HN 0.401 8.880 8.360 0.078 -0.072 0.477 29 M N -0.639 118.709 119.600 -0.420 0.000 2.111 29 M HA -0.112 4.161 4.480 -0.345 0.000 0.257 29 M C 1.743 177.953 176.300 -0.150 0.000 1.096 29 M CA 1.772 56.867 55.300 -0.343 0.000 1.117 29 M CB 0.187 32.547 32.600 -0.401 0.000 1.265 29 M HN -0.517 7.458 8.290 -0.525 0.000 0.427 30 C N -5.159 114.091 119.300 -0.083 0.000 2.559 30 C HA 0.307 4.746 4.460 -0.036 0.000 0.300 30 C C 0.203 175.198 174.990 0.009 0.000 1.288 30 C CA -2.386 56.617 59.018 -0.025 0.000 1.699 30 C CB -1.705 26.035 27.740 0.001 0.000 1.819 30 C HN 0.117 8.299 8.230 -0.080 0.000 0.600 31 C N 0.184 119.490 119.300 0.009 0.000 3.893 31 C HA -0.509 4.144 4.460 0.069 -0.152 0.292 31 C C -1.054 173.984 174.990 0.081 0.000 1.490 31 C CA 0.786 59.833 59.018 0.049 0.000 2.043 31 C CB -1.377 26.378 27.740 0.026 0.000 1.291 31 C HN -0.043 8.067 8.230 -0.030 0.102 0.711 32 R N -0.019 120.544 120.500 0.105 0.000 2.296 32 R HA -0.076 4.307 4.340 0.073 0.000 0.323 32 R C -0.712 175.679 176.300 0.151 0.000 1.067 32 R CA -0.224 55.942 56.100 0.110 0.000 0.946 32 R CB 0.371 30.735 30.300 0.107 0.000 0.991 32 R HN -0.856 7.437 8.270 0.103 0.038 0.448 33 A N 6.250 129.120 122.820 0.083 0.000 2.639 33 A HA -0.328 4.028 4.320 0.060 0.000 0.229 33 A C -0.246 177.308 177.584 -0.049 0.000 1.062 33 A CA 1.197 53.254 52.037 0.033 0.000 0.761 33 A CB 0.454 19.449 19.000 -0.008 0.000 0.988 33 A HN 0.357 8.543 8.150 0.059 0.000 0.510 34 R N 2.503 122.838 120.500 -0.274 0.000 2.491 34 R HA 0.145 3.818 4.340 -1.112 0.000 0.283 34 R C -1.456 174.549 176.300 -0.492 0.000 1.072 34 R CA -2.208 53.369 56.100 -0.871 0.000 1.048 34 R CB 0.676 30.100 30.300 -1.460 0.000 0.983 34 R HN -0.368 7.788 8.270 -0.191 0.000 0.450 35 P HA 0.086 4.435 4.420 -0.119 0.000 0.268 35 P C 0.030 177.246 177.300 -0.141 0.000 1.282 35 P CA -0.326 62.668 63.100 -0.177 0.000 0.880 35 P CB 0.229 31.886 31.700 -0.072 0.000 0.971 36 E N 5.414 125.545 120.200 -0.115 0.000 2.108 36 E HA -0.575 3.713 4.350 -0.103 0.000 0.203 36 E C 1.234 177.806 176.600 -0.047 0.000 1.022 36 E CA 2.876 59.226 56.400 -0.083 0.000 0.823 36 E CB -0.394 29.268 29.700 -0.064 0.000 0.744 36 E HN 0.208 8.501 8.360 -0.111 0.000 0.456 37 A N -1.817 120.987 122.820 -0.026 0.000 1.915 37 A HA -0.189 4.116 4.320 -0.026 0.000 0.220 37 A C 0.478 178.062 177.584 -0.001 0.000 1.198 37 A CA 1.627 53.657 52.037 -0.011 0.000 0.647 37 A CB -0.580 18.425 19.000 0.008 0.000 0.825 37 A HN -0.377 7.752 8.150 -0.030 0.003 0.456 38 Y N 0.753 120.998 120.300 -0.092 0.000 2.741 38 Y HA -0.325 4.202 4.550 -0.038 0.000 0.351 38 Y C -1.293 174.559 175.900 -0.080 0.000 1.274 38 Y CA 0.497 58.550 58.100 -0.078 0.000 1.482 38 Y CB 0.693 39.086 38.460 -0.112 0.000 1.357 38 Y HN -0.361 7.899 8.280 0.115 0.089 0.657 39 Q N 3.123 122.145 119.800 -1.297 0.000 2.337 39 Q HA 0.183 4.167 4.340 -0.593 0.000 0.270 39 Q C -2.573 172.670 176.000 -1.262 0.000 1.043 39 Q CA -1.418 53.820 55.803 -0.942 0.000 0.794 39 Q CB 2.662 31.123 28.738 -0.461 0.000 1.281 39 Q HN 0.122 7.385 8.270 -1.680 0.000 0.446 40 V N 3.682 123.251 119.914 -0.575 0.000 2.483 40 V HA 0.394 4.413 4.120 -0.169 0.000 0.295 40 V C -1.349 174.674 176.094 -0.119 0.000 1.035 40 V CA -4.295 57.881 62.300 -0.207 0.000 0.896 40 V CB 2.215 34.069 31.823 0.052 0.000 0.986 40 V HN 0.214 8.172 8.190 -0.387 0.000 0.447 41 P HA 0.092 4.498 4.420 -0.023 0.000 0.266 41 P C -1.183 176.153 177.300 0.060 0.000 1.419 41 P CA -0.503 62.591 63.100 -0.010 0.000 1.112 41 P CB -1.115 30.594 31.700 0.015 0.000 1.438 42 A N 6.401 129.244 122.820 0.037 0.000 2.609 42 A HA -0.237 4.125 4.320 0.071 0.000 0.235 42 A C -0.320 177.325 177.584 0.102 0.000 1.092 42 A CA 0.815 52.889 52.037 0.062 0.000 0.780 42 A CB 0.202 19.220 19.000 0.029 0.000 1.031 42 A HN -0.248 7.903 8.150 0.001 0.000 0.515 43 S N -3.283 112.474 115.700 0.096 0.000 3.698 43 S HA -0.324 4.184 4.470 0.063 0.000 0.338 43 S C -1.725 172.949 174.600 0.123 0.000 1.089 43 S CA 0.612 58.862 58.200 0.084 0.000 0.991 43 S CB -0.208 63.025 63.200 0.055 0.000 0.909 43 S HN 0.011 8.370 8.310 0.081 0.000 0.485 44 Y N 0.403 120.719 120.300 0.027 0.000 2.420 44 Y HA 0.039 4.605 4.550 0.027 0.000 0.334 44 Y C -0.731 175.188 175.900 0.031 0.000 1.094 44 Y CA 0.281 58.400 58.100 0.032 0.000 1.126 44 Y CB 1.040 39.529 38.460 0.048 0.000 1.217 44 Y HN -0.434 7.975 8.280 0.233 0.010 0.462 45 Q N 4.092 123.629 119.800 -0.439 0.000 2.451 45 Q HA 0.411 4.731 4.340 -0.032 0.000 0.281 45 Q C -1.867 173.978 176.000 -0.258 0.000 1.099 45 Q CA -2.899 52.773 55.803 -0.217 0.000 0.806 45 Q CB 1.953 30.588 28.738 -0.172 0.000 1.419 45 Q HN 0.058 7.688 8.270 -1.065 0.000 0.427 46 P HA -0.035 4.436 4.420 0.085 0.000 0.239 46 P C -0.941 176.334 177.300 -0.042 0.000 1.184 46 P CA 0.257 63.362 63.100 0.008 0.000 0.760 46 P CB 0.429 32.151 31.700 0.035 0.000 0.884 47 S N -2.465 113.169 115.700 -0.110 0.000 3.783 47 S HA -0.212 4.189 4.470 -0.113 0.000 0.360 47 S C 0.216 174.789 174.600 -0.046 0.000 1.006 47 S CA 0.118 58.263 58.200 -0.092 0.000 1.115 47 S CB -0.351 62.801 63.200 -0.080 0.000 0.893 47 S HN -0.207 7.894 8.310 -0.159 0.113 0.475 48 G N 0.488 109.266 108.800 -0.037 0.000 2.636 48 G HA2 0.008 3.961 3.960 -0.013 0.000 0.246 48 G HA3 0.008 3.959 3.960 -0.015 0.000 0.246 48 G C -1.803 173.085 174.900 -0.020 0.000 1.216 48 G CA -0.663 44.426 45.100 -0.020 0.000 0.854 48 G HN -0.427 7.836 8.290 -0.045 0.000 0.572 49 P HA 0.032 4.444 4.420 -0.013 0.000 0.273 49 P C -1.423 175.870 177.300 -0.011 0.000 1.250 49 P CA -0.522 62.572 63.100 -0.011 0.000 0.793 49 P CB 1.355 33.051 31.700 -0.007 0.000 1.011 50 S N -1.307 114.386 115.700 -0.011 0.000 2.776 50 S HA 0.178 4.643 4.470 -0.009 0.000 0.292 50 S C -0.884 173.712 174.600 -0.007 0.000 1.187 50 S CA -0.598 57.596 58.200 -0.010 0.000 0.834 50 S CB 1.105 64.298 63.200 -0.012 0.000 1.199 50 S HN -0.324 7.980 8.310 -0.010 0.000 0.514 51 S N 1.192 116.888 115.700 -0.007 0.000 3.682 51 S HA -0.207 4.260 4.470 -0.005 0.000 0.354 51 S C -1.080 173.517 174.600 -0.004 0.000 1.034 51 S CA -0.115 58.082 58.200 -0.005 0.000 1.084 51 S CB -0.750 62.446 63.200 -0.005 0.000 0.903 51 S HN 0.529 8.835 8.310 -0.007 0.000 0.470 52 G N 0.000 108.798 108.800 -0.004 0.000 5.446 52 G HA2 0.000 nan 3.960 nan 0.000 0.244 52 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 52 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 52 G HN 0.000 8.288 8.290 -0.004 0.000 0.925