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 2en4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTKE KPYKCYECGK AFRTRSNLTT HQVIHTGEKR SGPSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.327 116.030 115.700 0.004 0.000 2.592 2 S HA 0.026 4.499 4.470 0.005 0.000 0.256 2 S C -0.552 174.051 174.600 0.005 0.000 1.369 2 S CA 0.119 58.322 58.200 0.005 0.000 0.984 2 S CB 0.591 63.794 63.200 0.005 0.000 0.919 2 S HN -0.077 8.235 8.310 0.004 0.000 0.576 3 S N 1.218 116.922 115.700 0.006 0.000 2.774 3 S HA 0.176 4.650 4.470 0.006 0.000 0.297 3 S C -1.269 173.336 174.600 0.009 0.000 1.143 3 S CA 0.072 58.276 58.200 0.007 0.000 1.090 3 S CB 0.264 63.468 63.200 0.007 0.000 1.019 3 S HN 0.098 8.412 8.310 0.007 0.000 0.482 4 G N 4.718 113.523 108.800 0.009 0.000 2.782 4 G HA2 0.235 4.202 3.960 0.013 0.000 0.280 4 G HA3 0.235 4.201 3.960 0.010 0.000 0.280 4 G C -1.628 173.279 174.900 0.011 0.000 1.526 4 G CA 0.501 45.608 45.100 0.011 0.000 1.083 4 G HN 0.196 8.491 8.290 0.007 0.000 0.552 5 S N 1.814 117.522 115.700 0.013 0.000 2.605 5 S HA 0.174 4.651 4.470 0.012 0.000 0.279 5 S C -1.236 173.375 174.600 0.017 0.000 1.166 5 S CA -0.116 58.092 58.200 0.013 0.000 0.975 5 S CB 1.774 64.979 63.200 0.009 0.000 1.111 5 S HN -0.068 8.251 8.310 0.015 0.000 0.465 6 S N 1.783 117.495 115.700 0.019 0.000 2.688 6 S HA 0.625 5.110 4.470 0.027 0.000 0.275 6 S C -0.535 174.080 174.600 0.025 0.000 1.175 6 S CA -0.735 57.480 58.200 0.026 0.000 0.818 6 S CB 1.054 64.273 63.200 0.032 0.000 1.157 6 S HN 0.444 8.764 8.310 0.017 0.000 0.482 7 G N 0.875 109.694 108.800 0.031 0.000 2.570 7 G HA2 0.219 4.192 3.960 0.022 0.000 0.209 7 G HA3 0.219 4.198 3.960 0.032 0.000 0.209 7 G C -0.625 174.291 174.900 0.028 0.000 1.168 7 G CA 0.166 45.283 45.100 0.028 0.000 0.831 7 G HN 0.277 8.590 8.290 0.039 0.000 0.564 8 T N -1.335 113.241 114.554 0.035 0.000 2.700 8 T HA 0.155 4.519 4.350 0.024 0.000 0.307 8 T C -1.216 173.508 174.700 0.039 0.000 1.580 8 T CA -0.556 61.562 62.100 0.031 0.000 0.992 8 T CB 1.411 70.294 68.868 0.025 0.000 1.577 8 T HN -0.506 7.761 8.240 0.045 0.000 0.496 9 K N 0.790 121.208 120.400 0.029 0.000 2.576 9 K HA 0.195 4.539 4.320 0.041 0.000 0.209 9 K C -1.571 175.042 176.600 0.021 0.000 1.049 9 K CA 0.016 56.320 56.287 0.029 0.000 1.140 9 K CB -0.013 32.499 32.500 0.020 0.000 0.871 9 K HN 0.087 8.351 8.250 0.022 0.000 0.479 10 E N -1.538 118.676 120.200 0.024 0.000 2.275 10 E HA 0.047 4.401 4.350 0.006 0.000 0.270 10 E C -1.146 175.466 176.600 0.020 0.000 0.882 10 E CA -0.614 55.794 56.400 0.012 0.000 0.758 10 E CB 1.798 31.499 29.700 0.002 0.000 1.195 10 E HN -0.595 7.699 8.360 0.030 0.083 0.419 11 K N 1.345 121.753 120.400 0.014 0.000 3.213 11 K HA -0.218 4.265 4.320 0.034 -0.143 0.266 11 K C -1.217 175.430 176.600 0.079 0.000 0.911 11 K CA 0.494 56.794 56.287 0.022 0.000 0.684 11 K CB -2.123 30.353 32.500 -0.039 0.000 1.402 11 K HN 0.585 8.836 8.250 0.002 0.000 0.465 12 P HA -0.092 4.407 4.420 0.133 0.000 0.219 12 P C -0.501 176.979 177.300 0.300 0.000 1.150 12 P CA 1.365 64.588 63.100 0.205 0.000 0.814 12 P CB 0.549 32.395 31.700 0.243 0.000 0.787 13 Y N 0.348 120.685 120.300 0.062 0.000 2.480 13 Y HA -0.136 4.440 4.550 0.044 0.000 0.341 13 Y C -1.186 174.761 175.900 0.077 0.000 1.031 13 Y CA -0.483 57.658 58.100 0.069 0.000 1.295 13 Y CB -0.436 38.080 38.460 0.093 0.000 1.162 13 Y HN -0.583 7.970 8.280 0.491 0.021 0.523 14 K N 5.261 125.704 120.400 0.071 0.000 2.323 14 K HA 0.460 5.006 4.320 0.074 -0.181 0.259 14 K C -1.158 175.340 176.600 -0.171 0.000 0.947 14 K CA -2.103 54.202 56.287 0.030 0.000 0.819 14 K CB 2.554 35.106 32.500 0.088 0.000 1.109 14 K HN 0.131 8.360 8.250 -0.034 0.000 0.429 15 C N 8.099 127.419 119.300 0.034 0.000 2.663 15 C HA -0.053 4.305 4.460 -0.168 0.000 0.398 15 C C 0.485 175.466 174.990 -0.014 0.000 1.356 15 C CA 0.512 59.535 59.018 0.007 0.000 1.629 15 C CB -0.895 27.049 27.740 0.340 0.000 2.402 15 C HN 0.611 8.799 8.230 0.152 0.133 0.598 16 Y N 4.589 124.916 120.300 0.046 0.000 2.616 16 Y HA -0.193 4.357 4.550 0.000 0.000 0.296 16 Y C 0.650 176.513 175.900 -0.063 0.000 1.154 16 Y CA 0.010 58.105 58.100 -0.008 0.000 1.325 16 Y CB -0.993 37.456 38.460 -0.020 0.000 1.007 16 Y HN 0.469 8.390 8.280 -0.599 0.000 0.542 17 E N -1.953 118.225 120.200 -0.036 0.000 2.033 17 E HA -0.116 4.102 4.350 -0.220 0.000 0.189 17 E C 0.016 176.439 176.600 -0.296 0.000 0.979 17 E CA 1.971 58.173 56.400 -0.329 0.000 0.802 17 E CB 0.593 29.775 29.700 -0.863 0.000 0.763 17 E HN -0.017 8.250 8.360 -0.031 0.075 0.449 18 C N -6.666 112.575 119.300 -0.098 0.000 2.735 18 C HA 0.546 5.039 4.460 0.055 0.000 0.444 18 C C 0.861 175.914 174.990 0.104 0.000 1.331 18 C CA -0.201 58.873 59.018 0.093 0.000 2.225 18 C CB 3.550 31.493 27.740 0.339 0.000 2.917 18 C HN -0.420 7.807 8.230 -0.005 0.000 0.567 19 G N 1.160 110.031 108.800 0.117 0.000 2.173 19 G HA2 -0.247 3.848 3.960 0.101 0.000 0.142 19 G HA3 -0.247 3.754 3.960 0.068 0.000 0.142 19 G C -0.663 174.259 174.900 0.036 0.000 1.019 19 G CA -0.217 44.933 45.100 0.084 0.000 0.699 19 G HN -0.039 8.340 8.290 0.150 0.000 0.495 20 K N 0.782 121.205 120.400 0.039 0.000 2.233 20 K HA 0.151 4.353 4.320 -0.196 0.000 0.239 20 K C -0.995 175.448 176.600 -0.261 0.000 1.064 20 K CA -0.235 55.949 56.287 -0.172 0.000 0.884 20 K CB 1.398 33.704 32.500 -0.323 0.000 1.166 20 K HN -0.585 7.755 8.250 0.150 0.000 0.512 21 A N -2.911 119.493 122.820 -0.694 0.000 2.527 21 A HA 0.858 5.277 4.320 -0.171 -0.202 0.293 21 A C -1.443 175.463 177.584 -1.130 0.000 1.117 21 A CA -1.011 50.703 52.037 -0.538 0.000 0.723 21 A CB 3.409 22.245 19.000 -0.273 0.000 1.313 21 A HN -0.074 7.504 8.150 -0.954 0.000 0.411 22 F N -3.536 116.413 119.950 -0.001 0.000 2.672 22 F HA 0.240 4.740 4.527 -0.045 0.000 0.311 22 F C -1.135 174.637 175.800 -0.046 0.000 1.113 22 F CA -0.168 57.816 58.000 -0.026 0.000 0.996 22 F CB 3.736 42.722 39.000 -0.023 0.000 1.286 22 F HN 0.434 8.791 8.300 0.094 0.000 0.441 23 R N -0.100 120.446 120.500 0.077 0.000 2.083 23 R HA -0.188 4.236 4.340 -0.012 -0.091 0.237 23 R C 0.022 176.212 176.300 -0.183 0.000 1.137 23 R CA 2.517 58.601 56.100 -0.026 0.000 0.951 23 R CB -0.426 29.858 30.300 -0.027 0.000 0.851 23 R HN 0.412 8.737 8.270 0.093 0.000 0.434 24 T N -6.962 107.458 114.554 -0.224 0.000 2.762 24 T HA 0.151 4.034 4.350 -0.779 0.000 0.272 24 T C -0.282 174.094 174.700 -0.540 0.000 0.982 24 T CA -2.295 59.512 62.100 -0.488 0.000 1.013 24 T CB 2.390 71.103 68.868 -0.258 0.000 1.309 24 T HN -0.686 7.508 8.240 -0.076 0.000 0.572 25 R N -0.217 119.995 120.500 -0.481 0.000 2.052 25 R HA -0.134 4.314 4.340 0.181 0.000 0.226 25 R C 1.887 178.132 176.300 -0.091 0.000 1.145 25 R CA 3.371 59.429 56.100 -0.070 0.000 0.952 25 R CB -0.784 29.608 30.300 0.153 0.000 0.847 25 R HN 0.446 8.444 8.270 -0.453 0.000 0.431 26 S N -0.267 115.376 115.700 -0.095 0.000 2.381 26 S HA -0.330 4.096 4.470 -0.072 0.000 0.230 26 S C 1.722 176.243 174.600 -0.133 0.000 1.052 26 S CA 4.012 62.159 58.200 -0.089 0.000 1.068 26 S CB -0.560 62.602 63.200 -0.064 0.000 0.918 26 S HN 0.068 8.320 8.310 -0.096 0.000 0.448 27 N N 0.373 118.992 118.700 -0.134 0.000 2.289 27 N HA -0.228 4.462 4.740 -0.083 0.000 0.184 27 N C 1.638 176.827 175.510 -0.535 0.000 1.016 27 N CA 2.534 55.506 53.050 -0.130 0.000 0.872 27 N CB 0.287 38.801 38.487 0.045 0.000 0.973 27 N HN -0.712 7.596 8.380 -0.114 0.003 0.433 28 L N -0.973 119.826 121.223 -0.706 0.000 2.022 28 L HA 0.019 2.022 4.340 -3.896 0.000 0.204 28 L C 1.811 178.259 176.870 -0.704 0.000 1.076 28 L CA 2.593 56.586 54.840 -1.412 0.000 0.749 28 L CB 0.244 42.032 42.059 -0.452 0.000 0.903 28 L HN -0.091 7.763 8.230 -0.344 0.170 0.439 29 T N 2.779 117.149 114.554 -0.306 0.000 2.624 29 T HA -0.473 3.807 4.350 -0.117 0.000 0.268 29 T C 1.850 176.463 174.700 -0.146 0.000 1.041 29 T CA 5.765 67.771 62.100 -0.157 0.000 1.159 29 T CB -0.478 68.339 68.868 -0.084 0.000 0.863 29 T HN 0.243 8.344 8.240 -0.232 0.000 0.434 30 T N 0.995 115.458 114.554 -0.153 0.000 2.792 30 T HA -0.359 3.948 4.350 -0.071 0.000 0.268 30 T C 0.764 175.427 174.700 -0.062 0.000 1.059 30 T CA 3.440 65.484 62.100 -0.093 0.000 1.136 30 T CB 0.123 68.947 68.868 -0.073 0.000 0.846 30 T HN -0.427 7.708 8.240 -0.176 0.000 0.489 31 H N 0.625 119.569 119.070 -0.211 0.000 2.486 31 H HA 0.108 4.638 4.556 -0.043 0.000 0.287 31 H C 1.566 176.863 175.328 -0.052 0.000 1.010 31 H CA 2.251 58.241 56.048 -0.096 0.000 1.324 31 H CB 0.563 30.323 29.762 -0.005 0.000 1.446 31 H HN -0.114 7.867 8.280 -0.192 0.183 0.537 32 Q N -0.108 119.605 119.800 -0.147 0.000 2.364 32 Q HA -0.280 4.142 4.340 0.070 -0.040 0.209 32 Q C 2.343 178.277 176.000 -0.111 0.000 0.977 32 Q CA 2.965 58.739 55.803 -0.048 0.000 0.885 32 Q CB -0.548 28.211 28.738 0.035 0.000 0.941 32 Q HN -0.514 7.595 8.270 -0.087 0.109 0.464 33 V N 0.256 120.079 119.914 -0.152 0.000 2.453 33 V HA -0.427 3.649 4.120 -0.073 0.000 0.252 33 V C 2.582 178.573 176.094 -0.172 0.000 1.068 33 V CA 4.108 66.335 62.300 -0.121 0.000 1.070 33 V CB -0.356 31.408 31.823 -0.098 0.000 0.664 33 V HN -0.469 7.566 8.190 -0.151 0.065 0.461 34 I N -5.224 115.149 120.570 -0.328 0.000 2.454 34 I HA -0.363 3.659 4.170 -0.246 0.000 0.254 34 I C 0.165 176.049 176.117 -0.389 0.000 1.156 34 I CA 2.716 63.778 61.300 -0.396 0.000 1.433 34 I CB -0.249 37.407 38.000 -0.572 0.000 1.082 34 I HN -0.578 7.363 8.210 -0.409 0.024 0.432 35 H N -3.202 115.800 119.070 -0.112 0.000 2.563 35 H HA 0.187 4.716 4.556 -0.044 0.000 0.264 35 H C 0.016 175.319 175.328 -0.041 0.000 0.957 35 H CA 0.049 56.061 56.048 -0.060 0.000 1.173 35 H CB 1.201 30.936 29.762 -0.045 0.000 1.420 35 H HN -0.236 7.687 8.280 -0.329 0.160 0.551 36 T N -0.207 114.364 114.554 0.029 0.000 2.729 36 T HA -0.023 4.347 4.350 0.033 0.000 0.296 36 T C 0.324 175.021 174.700 -0.004 0.000 0.928 36 T CA -0.023 62.086 62.100 0.014 0.000 1.045 36 T CB 0.424 69.290 68.868 -0.003 0.000 0.902 36 T HN -0.641 7.389 8.240 -0.027 0.193 0.500 37 G N 4.978 113.781 108.800 0.005 0.000 2.547 37 G HA2 0.097 4.052 3.960 -0.008 0.000 0.291 37 G HA3 0.097 4.060 3.960 0.004 0.000 0.291 37 G C -1.410 173.488 174.900 -0.004 0.000 1.211 37 G CA -0.514 44.585 45.100 -0.001 0.000 0.950 37 G HN 0.228 8.527 8.290 0.015 0.000 0.504 38 E N -1.425 118.772 120.200 -0.006 0.000 2.299 38 E HA 0.110 4.457 4.350 -0.005 0.000 0.265 38 E C 0.090 176.689 176.600 -0.003 0.000 0.911 38 E CA -1.562 54.834 56.400 -0.006 0.000 0.789 38 E CB 2.337 32.031 29.700 -0.009 0.000 1.246 38 E HN -0.446 7.911 8.360 -0.006 0.000 0.427 39 K N 0.662 121.060 120.400 -0.003 0.000 2.117 39 K HA -0.336 3.984 4.320 -0.001 0.000 0.215 39 K C 0.786 177.385 176.600 -0.002 0.000 1.053 39 K CA 2.192 58.478 56.287 -0.002 0.000 0.935 39 K CB 0.156 32.654 32.500 -0.002 0.000 0.719 39 K HN 0.068 8.316 8.250 -0.004 0.000 0.460 40 R N 0.169 120.668 120.500 -0.003 0.000 2.893 40 R HA -0.028 4.311 4.340 -0.002 0.000 0.243 40 R C -0.747 175.552 176.300 -0.002 0.000 1.481 40 R CA -0.720 55.378 56.100 -0.003 0.000 1.250 40 R CB -1.335 28.963 30.300 -0.003 0.000 1.213 40 R HN -0.131 8.133 8.270 -0.004 0.004 0.609 41 S N 3.446 119.146 115.700 -0.001 0.000 2.552 41 S HA -0.056 4.414 4.470 -0.000 0.000 0.289 41 S C 0.774 175.373 174.600 -0.000 0.000 1.304 41 S CA 0.647 58.847 58.200 0.000 0.000 1.063 41 S CB 0.493 63.694 63.200 0.002 0.000 0.848 41 S HN -0.479 7.806 8.310 -0.000 0.024 0.499 42 G N 2.672 111.472 108.800 -0.001 0.000 2.509 42 G HA2 0.254 4.213 3.960 -0.002 0.000 0.269 42 G HA3 0.254 4.212 3.960 -0.002 0.000 0.269 42 G C -1.182 173.719 174.900 0.001 0.000 1.416 42 G CA -1.514 43.585 45.100 -0.001 0.000 1.052 42 G HN 0.055 8.345 8.290 -0.000 0.000 0.542 43 P HA -0.006 4.415 4.420 0.002 0.000 0.230 43 P C -0.609 176.694 177.300 0.005 0.000 1.158 43 P CA 0.404 63.505 63.100 0.003 0.000 0.769 43 P CB 0.222 31.923 31.700 0.002 0.000 0.807 44 S N -0.308 115.395 115.700 0.005 0.000 2.693 44 S HA 0.186 4.661 4.470 0.009 0.000 0.276 44 S C 0.348 174.954 174.600 0.010 0.000 1.192 44 S CA -0.270 57.935 58.200 0.009 0.000 0.994 44 S CB 1.841 65.047 63.200 0.011 0.000 1.012 44 S HN -0.588 7.667 8.310 0.004 0.057 0.550 45 S N 0.667 116.375 115.700 0.012 0.000 2.356 45 S HA -0.195 4.281 4.470 0.010 0.000 0.223 45 S C 0.705 175.313 174.600 0.014 0.000 1.032 45 S CA 1.267 59.474 58.200 0.012 0.000 1.005 45 S CB 0.248 63.456 63.200 0.014 0.000 0.867 45 S HN 0.179 8.498 8.310 0.014 0.000 0.449 46 G N 0.000 108.811 108.800 0.019 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 46 G CA 0.000 45.113 45.100 0.021 0.000 0.502 46 G HN 0.000 8.303 8.290 0.021 0.000 0.925