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 3abk_1_Y DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.210 175.328 -0.197 0.000 0.993 2 H CA 0.000 55.899 56.048 -0.249 0.000 1.023 2 H CB 0.000 29.687 29.762 -0.125 0.000 1.292 3 Y N 0.655 120.517 120.300 -0.730 0.000 2.496 3 Y HA 0.363 4.913 4.550 0.000 0.000 0.331 3 Y C 0.682 176.347 175.900 -0.392 0.000 1.140 3 Y CA -0.817 56.984 58.100 -0.498 0.000 1.166 3 Y CB 0.895 39.066 38.460 -0.482 0.000 1.249 3 Y HN 0.365 nan 8.280 nan 0.000 0.479 4 E N 1.624 121.809 120.200 -0.024 0.000 2.398 4 E HA 0.101 4.451 4.350 0.000 0.000 0.263 4 E C -0.833 175.731 176.600 -0.060 0.000 1.046 4 E CA 0.141 56.516 56.400 -0.042 0.000 0.908 4 E CB 0.722 30.394 29.700 -0.047 0.000 0.963 4 E HN 0.658 nan 8.360 nan 0.000 0.431 5 E N -0.566 119.616 120.200 -0.031 0.000 2.369 5 E HA 0.631 4.981 4.350 0.000 0.000 0.270 5 E C -0.422 176.164 176.600 -0.023 0.000 0.909 5 E CA -0.732 55.657 56.400 -0.018 0.000 0.775 5 E CB 2.124 31.843 29.700 0.032 0.000 1.270 5 E HN 0.630 nan 8.360 nan 0.000 0.445 6 G N 1.425 110.209 108.800 -0.027 0.000 2.541 6 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 6 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 6 G C -2.952 171.918 174.900 -0.050 0.000 1.286 6 G CA -1.347 43.736 45.100 -0.029 0.000 0.894 6 G HN 0.343 nan 8.290 nan 0.000 0.575 7 P HA 0.361 nan 4.420 nan 0.000 0.262 7 P C 1.131 178.383 177.300 -0.079 0.000 1.182 7 P CA 2.230 65.296 63.100 -0.057 0.000 0.761 7 P CB 0.673 32.349 31.700 -0.040 0.000 0.795 8 G N 2.752 111.482 108.800 -0.116 0.000 2.179 8 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 8 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 8 G C 1.059 175.852 174.900 -0.179 0.000 0.977 8 G CA 0.048 45.055 45.100 -0.155 0.000 0.641 8 G HN 0.474 nan 8.290 nan 0.000 0.533 9 K N 0.474 120.784 120.400 -0.150 0.000 2.367 9 K HA 0.120 4.440 4.320 0.000 0.000 0.195 9 K C 1.256 177.754 176.600 -0.172 0.000 1.060 9 K CA 0.777 56.979 56.287 -0.142 0.000 1.022 9 K CB 0.053 32.498 32.500 -0.092 0.000 0.894 9 K HN 0.646 nan 8.250 nan 0.000 0.540 10 N N 1.725 120.317 118.700 -0.179 0.000 2.558 10 N HA 0.096 4.836 4.740 0.000 0.000 0.281 10 N C -0.069 175.301 175.510 -0.234 0.000 1.219 10 N CA -0.291 52.654 53.050 -0.175 0.000 0.942 10 N CB -0.572 37.847 38.487 -0.115 0.000 1.241 10 N HN 0.168 nan 8.380 nan 0.000 0.511 11 I N -4.701 115.671 120.570 -0.331 0.000 2.894 11 I HA 0.498 4.668 4.170 0.000 0.000 0.302 11 I C -2.235 173.634 176.117 -0.412 0.000 1.188 11 I CA -2.086 58.929 61.300 -0.475 0.000 1.014 11 I CB 2.306 39.742 38.000 -0.940 0.000 1.242 11 I HN -0.337 nan 8.210 nan 0.000 0.430 12 P HA 0.157 nan 4.420 nan 0.000 0.253 12 P C -0.552 176.745 177.300 -0.006 0.000 1.260 12 P CA 0.497 63.535 63.100 -0.104 0.000 0.800 12 P CB -0.417 31.271 31.700 -0.020 0.000 1.162 13 F N -2.249 117.615 119.950 -0.143 0.000 2.563 13 F HA 0.711 5.238 4.527 0.000 0.000 0.316 13 F C 0.060 175.798 175.800 -0.103 0.000 1.076 13 F CA -1.762 56.158 58.000 -0.134 0.000 0.921 13 F CB 0.935 39.828 39.000 -0.178 0.000 1.209 13 F HN -0.368 nan 8.300 nan 0.000 0.462 14 S N 0.959 116.692 115.700 0.055 0.000 2.545 14 S HA 0.419 4.889 4.470 0.000 0.000 0.275 14 S C 0.252 174.886 174.600 0.056 0.000 1.299 14 S CA -0.208 57.987 58.200 -0.008 0.000 1.048 14 S CB 1.008 64.208 63.200 0.001 0.000 0.938 14 S HN 1.205 nan 8.310 nan 0.000 0.496 15 V N 2.664 122.568 119.914 -0.017 0.000 3.043 15 V HA 0.462 4.582 4.120 0.000 0.000 0.357 15 V C 1.193 177.271 176.094 -0.026 0.000 1.372 15 V CA -0.023 62.279 62.300 0.005 0.000 1.214 15 V CB -0.231 31.588 31.823 -0.007 0.000 1.224 15 V HN 0.795 nan 8.190 nan 0.000 0.507 16 E N 1.894 122.083 120.200 -0.019 0.000 2.051 16 E HA -0.101 4.249 4.350 0.000 0.000 0.192 16 E C 1.120 177.711 176.600 -0.015 0.000 0.991 16 E CA 1.308 57.697 56.400 -0.017 0.000 0.799 16 E CB 0.097 29.794 29.700 -0.005 0.000 0.748 16 E HN 0.770 nan 8.360 nan 0.000 0.449 17 N N -0.413 118.283 118.700 -0.008 0.000 2.443 17 N HA 0.022 4.762 4.740 0.000 0.000 0.269 17 N C 0.266 175.723 175.510 -0.088 0.000 0.985 17 N CA -0.123 52.919 53.050 -0.013 0.000 0.921 17 N CB 0.983 39.503 38.487 0.055 0.000 1.195 17 N HN 0.112 nan 8.380 nan 0.000 0.492 18 K N 2.434 122.683 120.400 -0.252 0.000 2.286 18 K HA -0.112 4.208 4.320 0.000 0.000 0.203 18 K C 0.645 176.894 176.600 -0.585 0.000 1.045 18 K CA 1.162 57.159 56.287 -0.484 0.000 0.935 18 K CB -0.015 32.056 32.500 -0.714 0.000 0.737 18 K HN 0.531 nan 8.250 nan 0.000 0.460 19 W N 1.091 122.406 121.300 0.025 0.000 2.525 19 W HA 0.229 4.889 4.660 0.000 0.000 0.288 19 W C 2.607 179.140 176.519 0.022 0.000 1.200 19 W CA -0.253 57.105 57.345 0.021 0.000 1.349 19 W CB -0.072 29.397 29.460 0.016 0.000 1.102 19 W HN -0.082 nan 8.180 nan 0.000 0.558 20 R N 0.925 121.531 120.500 0.177 0.000 2.083 20 R HA -0.208 4.132 4.340 0.000 0.000 0.237 20 R C 2.115 178.454 176.300 0.065 0.000 1.137 20 R CA 1.762 57.926 56.100 0.108 0.000 0.951 20 R CB -0.884 29.464 30.300 0.079 0.000 0.851 20 R HN 0.203 nan 8.270 nan 0.000 0.434 21 L N 1.214 122.452 121.223 0.026 0.000 2.013 21 L HA -0.217 4.123 4.340 0.000 0.000 0.212 21 L C 2.297 179.167 176.870 0.000 0.000 1.073 21 L CA 1.590 56.433 54.840 0.006 0.000 0.753 21 L CB -0.690 41.360 42.059 -0.015 0.000 0.890 21 L HN 0.243 nan 8.230 nan 0.000 0.432 22 L N -0.435 120.793 121.223 0.008 0.000 2.046 22 L HA -0.134 4.206 4.340 0.000 0.000 0.208 22 L C 2.507 179.430 176.870 0.088 0.000 1.077 22 L CA 2.115 56.988 54.840 0.055 0.000 0.747 22 L CB -1.048 41.083 42.059 0.119 0.000 0.896 22 L HN 0.303 nan 8.230 nan 0.000 0.432 23 A N -1.024 121.857 122.820 0.102 0.000 1.902 23 A HA -0.213 4.107 4.320 0.000 0.000 0.217 23 A C 2.197 179.815 177.584 0.057 0.000 1.181 23 A CA 2.122 54.211 52.037 0.087 0.000 0.623 23 A CB -0.509 18.543 19.000 0.087 0.000 0.818 23 A HN 0.463 nan 8.150 nan 0.000 0.443 24 M N -0.863 118.753 119.600 0.028 0.000 2.099 24 M HA -0.030 4.450 4.480 0.000 0.000 0.262 24 M C 2.298 178.578 176.300 -0.032 0.000 1.067 24 M CA 1.489 56.779 55.300 -0.018 0.000 1.124 24 M CB -1.309 31.250 32.600 -0.069 0.000 1.353 24 M HN 0.434 nan 8.290 nan 0.000 0.410 25 M N -1.323 118.257 119.600 -0.033 0.000 2.279 25 M HA -0.157 4.323 4.480 0.000 0.000 0.264 25 M C 2.040 178.469 176.300 0.215 0.000 1.062 25 M CA 1.270 56.587 55.300 0.029 0.000 1.099 25 M CB -0.602 32.064 32.600 0.111 0.000 1.394 25 M HN 0.261 nan 8.290 nan 0.000 0.426 26 T N 0.699 115.344 114.554 0.151 0.000 2.894 26 T HA 0.092 4.442 4.350 0.000 0.000 0.258 26 T C 1.737 176.517 174.700 0.133 0.000 1.043 26 T CA 0.622 62.821 62.100 0.164 0.000 1.141 26 T CB 0.001 68.939 68.868 0.117 0.000 0.873 26 T HN 0.265 nan 8.240 nan 0.000 0.449 27 L N 0.180 121.458 121.223 0.091 0.000 2.043 27 L HA -0.100 4.240 4.340 0.000 0.000 0.212 27 L C 2.175 179.085 176.870 0.065 0.000 1.075 27 L CA 1.546 56.426 54.840 0.066 0.000 0.752 27 L CB -0.601 41.486 42.059 0.046 0.000 0.891 27 L HN 0.277 nan 8.230 nan 0.000 0.432 28 F N 0.591 120.463 119.950 -0.129 0.000 2.009 28 F HA -0.205 4.322 4.527 0.000 0.000 0.293 28 F C 2.281 177.954 175.800 -0.212 0.000 1.156 28 F CA 1.479 59.311 58.000 -0.281 0.000 1.168 28 F CB -0.682 37.978 39.000 -0.567 0.000 0.981 28 F HN -0.179 nan 8.300 nan 0.000 0.475 29 F N 0.599 120.566 119.950 0.027 0.000 2.126 29 F HA -0.098 4.429 4.527 0.000 0.000 0.299 29 F C 2.674 178.468 175.800 -0.010 0.000 1.096 29 F CA 1.151 59.108 58.000 -0.071 0.000 1.255 29 F CB -1.350 37.667 39.000 0.028 0.000 0.997 29 F HN 0.155 nan 8.300 nan 0.000 0.479 30 G N -0.330 108.600 108.800 0.216 0.000 2.432 30 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 30 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 30 G C 1.739 176.736 174.900 0.162 0.000 1.135 30 G CA 1.037 46.256 45.100 0.199 0.000 0.767 30 G HN 0.452 nan 8.290 nan 0.000 0.550 31 S N 0.616 116.349 115.700 0.055 0.000 2.382 31 S HA 0.041 4.511 4.470 0.000 0.000 0.228 31 S C 2.440 177.042 174.600 0.003 0.000 1.027 31 S CA 1.518 59.717 58.200 -0.001 0.000 0.991 31 S CB -0.735 62.427 63.200 -0.063 0.000 0.823 31 S HN 0.404 nan 8.310 nan 0.000 0.469 32 G N 0.587 109.371 108.800 -0.027 0.000 2.404 32 G HA2 -0.083 3.877 3.960 0.000 0.000 0.215 32 G HA3 -0.083 3.877 3.960 0.000 0.000 0.215 32 G C 1.200 176.174 174.900 0.123 0.000 1.174 32 G CA 0.670 45.767 45.100 -0.005 0.000 0.780 32 G HN 0.497 nan 8.290 nan 0.000 0.537 33 F N 2.385 122.386 119.950 0.085 0.000 2.134 33 F HA 0.089 4.616 4.527 0.000 0.000 0.299 33 F C 2.785 178.768 175.800 0.304 0.000 1.097 33 F CA 1.248 59.350 58.000 0.170 0.000 1.264 33 F CB -0.158 38.940 39.000 0.163 0.000 1.001 33 F HN 0.221 nan 8.300 nan 0.000 0.479 34 A N 0.216 123.222 122.820 0.309 0.000 1.930 34 A HA -0.036 4.284 4.320 0.000 0.000 0.217 34 A C 2.416 180.242 177.584 0.403 0.000 1.175 34 A CA 1.568 53.837 52.037 0.386 0.000 0.627 34 A CB -1.501 17.695 19.000 0.326 0.000 0.815 34 A HN 0.469 nan 8.150 nan 0.000 0.443 35 A N 0.477 123.408 122.820 0.186 0.000 1.883 35 A HA -0.085 4.235 4.320 0.000 0.000 0.217 35 A C 0.281 177.916 177.584 0.085 0.000 1.186 35 A CA 1.961 54.072 52.037 0.124 0.000 0.624 35 A CB -1.776 17.235 19.000 0.017 0.000 0.822 35 A HN 0.451 nan 8.150 nan 0.000 0.444 36 P HA -0.131 nan 4.420 nan 0.000 0.218 36 P C 0.981 178.124 177.300 -0.262 0.000 1.148 36 P CA 1.050 64.015 63.100 -0.224 0.000 0.822 36 P CB -0.196 31.233 31.700 -0.450 0.000 0.784 37 F N -2.336 117.556 119.950 -0.096 0.000 2.186 37 F HA -0.099 4.428 4.527 0.000 0.000 0.299 37 F C 2.020 177.682 175.800 -0.230 0.000 1.090 37 F CA 1.136 59.023 58.000 -0.188 0.000 1.307 37 F CB -1.199 37.641 39.000 -0.267 0.000 1.019 37 F HN -0.157 nan 8.300 nan 0.000 0.489 38 F N -0.013 120.015 119.950 0.130 0.000 2.259 38 F HA -0.097 4.430 4.527 0.000 0.000 0.298 38 F C 2.260 178.096 175.800 0.060 0.000 1.088 38 F CA 0.842 58.891 58.000 0.080 0.000 1.358 38 F CB -0.799 38.235 39.000 0.057 0.000 1.040 38 F HN -0.107 nan 8.300 nan 0.000 0.505 39 I N -0.762 119.907 120.570 0.166 0.000 2.163 39 I HA -0.294 3.876 4.170 0.000 0.000 0.243 39 I C 2.328 178.502 176.117 0.096 0.000 1.085 39 I CA 1.023 62.383 61.300 0.101 0.000 1.347 39 I CB -0.753 37.258 38.000 0.019 0.000 1.044 39 I HN -0.080 nan 8.210 nan 0.000 0.408 40 V N 1.172 121.093 119.914 0.011 0.000 2.252 40 V HA -0.346 3.774 4.120 0.000 0.000 0.249 40 V C 2.712 178.812 176.094 0.010 0.000 1.056 40 V CA 2.447 64.738 62.300 -0.015 0.000 1.022 40 V CB -0.832 30.949 31.823 -0.070 0.000 0.641 40 V HN 0.474 nan 8.190 nan 0.000 0.445 41 R N -0.434 120.068 120.500 0.004 0.000 2.091 41 R HA -0.268 4.072 4.340 0.000 0.000 0.238 41 R C 2.382 178.719 176.300 0.063 0.000 1.136 41 R CA 2.412 58.512 56.100 0.000 0.000 0.959 41 R CB -0.606 29.655 30.300 -0.064 0.000 0.856 41 R HN 0.740 nan 8.270 nan 0.000 0.437 42 H N 0.176 119.265 119.070 0.031 0.000 2.353 42 H HA -0.123 4.433 4.556 0.000 0.000 0.298 42 H C 1.989 177.325 175.328 0.014 0.000 1.103 42 H CA 2.286 58.356 56.048 0.037 0.000 1.293 42 H CB 0.080 29.872 29.762 0.050 0.000 1.372 42 H HN 0.271 nan 8.280 nan 0.000 0.501 43 Q N 0.114 119.904 119.800 -0.017 0.000 2.049 43 Q HA -0.068 4.272 4.340 0.000 0.000 0.198 43 Q C 2.769 178.715 176.000 -0.090 0.000 0.971 43 Q CA 1.226 56.978 55.803 -0.084 0.000 0.833 43 Q CB -0.198 28.545 28.738 0.008 0.000 0.896 43 Q HN 0.525 nan 8.270 nan 0.000 0.434 44 L N 0.541 121.733 121.223 -0.052 0.000 2.042 44 L HA -0.204 4.136 4.340 0.000 0.000 0.210 44 L C 2.400 179.235 176.870 -0.059 0.000 1.076 44 L CA 0.979 55.791 54.840 -0.047 0.000 0.749 44 L CB -0.591 41.449 42.059 -0.032 0.000 0.893 44 L HN 0.193 nan 8.230 nan 0.000 0.432 45 L N -0.483 120.699 121.223 -0.069 0.000 2.362 45 L HA -0.188 4.152 4.340 0.000 0.000 0.219 45 L C 2.448 179.261 176.870 -0.096 0.000 1.134 45 L CA 1.043 55.842 54.840 -0.068 0.000 0.807 45 L CB -0.391 41.639 42.059 -0.048 0.000 0.927 45 L HN 0.258 nan 8.230 nan 0.000 0.447 46 K N -0.689 119.622 120.400 -0.148 0.000 2.155 46 K HA -0.013 4.307 4.320 0.000 0.000 0.203 46 K C 0.321 176.869 176.600 -0.086 0.000 1.052 46 K CA 0.768 56.962 56.287 -0.155 0.000 0.948 46 K CB 0.366 32.739 32.500 -0.213 0.000 0.728 46 K HN -0.039 nan 8.250 nan 0.000 0.448 47 K N 0.000 120.358 120.400 -0.069 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 47 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543