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_Z DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.119 176.117 0.003 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.905 118.461 114.554 0.002 0.000 2.829 2 T HA 0.949 5.299 4.350 0.000 0.000 0.280 2 T C -0.550 174.151 174.700 0.002 0.000 0.999 2 T CA -0.154 61.948 62.100 0.002 0.000 0.983 2 T CB 1.781 70.650 68.868 0.002 0.000 0.968 2 T HN 1.012 nan 8.240 nan 0.000 0.446 3 A N 2.820 125.642 122.820 0.002 0.000 2.469 3 A HA 0.756 5.076 4.320 0.000 0.000 0.299 3 A C -0.219 177.366 177.584 0.002 0.000 1.098 3 A CA -1.197 50.841 52.037 0.002 0.000 0.737 3 A CB 1.175 20.177 19.000 0.003 0.000 1.312 3 A HN 0.902 nan 8.150 nan 0.000 0.414 4 K N 0.793 121.194 120.400 0.002 0.000 2.440 4 K HA 0.268 4.588 4.320 0.000 0.000 0.270 4 K C -2.153 174.448 176.600 0.002 0.000 0.980 4 K CA -0.693 55.595 56.287 0.002 0.000 0.953 4 K CB -0.302 32.199 32.500 0.002 0.000 0.925 4 K HN 0.437 nan 8.250 nan 0.000 0.497 5 P HA -0.043 nan 4.420 nan 0.000 0.268 5 P C -1.058 176.243 177.300 0.001 0.000 1.208 5 P CA -0.069 63.032 63.100 0.001 0.000 0.777 5 P CB 0.426 32.126 31.700 0.001 0.000 0.875 6 A N 2.730 125.550 122.820 0.001 0.000 2.561 6 A HA -0.069 4.251 4.320 0.000 0.000 0.251 6 A C 1.384 178.969 177.584 0.001 0.000 1.062 6 A CA 0.292 52.330 52.037 0.002 0.000 0.761 6 A CB -0.284 18.717 19.000 0.001 0.000 0.986 6 A HN 0.538 nan 8.150 nan 0.000 0.510 7 K N 0.997 121.398 120.400 0.002 0.000 2.152 7 K HA -0.099 4.221 4.320 0.000 0.000 0.206 7 K C 0.358 176.959 176.600 0.001 0.000 1.048 7 K CA 1.777 58.065 56.287 0.002 0.000 0.933 7 K CB -0.110 32.392 32.500 0.002 0.000 0.721 7 K HN 0.897 nan 8.250 nan 0.000 0.447 8 T N 0.049 114.604 114.554 0.002 0.000 3.296 8 T HA 0.317 4.667 4.350 0.000 0.000 0.333 8 T C -2.741 171.959 174.700 0.001 0.000 1.280 8 T CA -1.768 60.333 62.100 0.001 0.000 1.558 8 T CB 1.168 70.037 68.868 0.002 0.000 0.929 8 T HN -0.182 nan 8.240 nan 0.000 0.596 9 P HA 0.337 nan 4.420 nan 0.000 0.269 9 P C -0.312 176.988 177.300 -0.001 0.000 1.217 9 P CA -0.166 62.934 63.100 -0.000 0.000 0.783 9 P CB 0.408 32.107 31.700 -0.001 0.000 0.898 10 T N 0.406 114.959 114.554 -0.002 0.000 2.977 10 T HA 0.318 4.668 4.350 0.000 0.000 0.346 10 T C 0.055 174.752 174.700 -0.005 0.000 1.140 10 T CA -0.633 61.466 62.100 -0.003 0.000 1.040 10 T CB -0.022 68.846 68.868 -0.001 0.000 1.046 10 T HN 0.448 nan 8.240 nan 0.000 0.494 11 S N 3.504 119.200 115.700 -0.006 0.000 2.576 11 S HA 0.165 4.635 4.470 0.000 0.000 0.272 11 S C -1.610 172.983 174.600 -0.012 0.000 1.352 11 S CA -0.960 57.235 58.200 -0.008 0.000 1.021 11 S CB 0.385 63.580 63.200 -0.008 0.000 0.887 11 S HN 0.237 nan 8.310 nan 0.000 0.542 12 P HA -0.183 nan 4.420 nan 0.000 0.217 12 P C 1.481 178.768 177.300 -0.022 0.000 1.148 12 P CA 1.242 64.331 63.100 -0.018 0.000 0.834 12 P CB 0.060 31.750 31.700 -0.017 0.000 0.783 13 K N 0.584 120.973 120.400 -0.018 0.000 2.044 13 K HA -0.130 4.190 4.320 0.000 0.000 0.204 13 K C 1.775 178.364 176.600 -0.019 0.000 1.049 13 K CA 1.444 57.720 56.287 -0.019 0.000 0.945 13 K CB -0.345 32.147 32.500 -0.014 0.000 0.724 13 K HN 0.124 nan 8.250 nan 0.000 0.440 14 E N 0.788 120.979 120.200 -0.015 0.000 2.085 14 E HA -0.207 4.143 4.350 0.000 0.000 0.194 14 E C 2.268 178.858 176.600 -0.017 0.000 0.994 14 E CA 1.291 57.683 56.400 -0.012 0.000 0.801 14 E CB -0.023 29.672 29.700 -0.008 0.000 0.743 14 E HN 0.446 nan 8.360 nan 0.000 0.453 15 Q N 0.165 119.953 119.800 -0.021 0.000 2.124 15 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 15 Q C 2.232 178.202 176.000 -0.049 0.000 0.977 15 Q CA 1.214 56.999 55.803 -0.028 0.000 0.850 15 Q CB -0.144 28.577 28.738 -0.028 0.000 0.901 15 Q HN 0.239 nan 8.270 nan 0.000 0.429 16 A N 0.758 123.547 122.820 -0.051 0.000 1.933 16 A HA -0.155 4.165 4.320 0.000 0.000 0.218 16 A C 1.989 179.533 177.584 -0.066 0.000 1.175 16 A CA 1.025 53.019 52.037 -0.071 0.000 0.628 16 A CB -0.482 18.485 19.000 -0.057 0.000 0.814 16 A HN 0.284 nan 8.150 nan 0.000 0.444 17 I N -0.523 120.023 120.570 -0.040 0.000 2.193 17 I HA -0.144 4.026 4.170 0.000 0.000 0.240 17 I C 2.777 178.882 176.117 -0.020 0.000 1.084 17 I CA 1.057 62.341 61.300 -0.027 0.000 1.365 17 I CB -0.784 37.208 38.000 -0.014 0.000 1.064 17 I HN 0.370 nan 8.210 nan 0.000 0.410 18 G N 1.241 110.032 108.800 -0.015 0.000 2.476 18 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 18 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 18 G C 1.664 176.563 174.900 -0.002 0.000 1.164 18 G CA 0.900 46.002 45.100 0.002 0.000 0.768 18 G HN 0.227 nan 8.290 nan 0.000 0.560 19 L N 1.034 122.221 121.223 -0.060 0.000 2.017 19 L HA -0.029 4.311 4.340 0.000 0.000 0.208 19 L C 3.061 179.823 176.870 -0.181 0.000 1.073 19 L CA 2.378 57.126 54.840 -0.154 0.000 0.745 19 L CB -0.690 41.198 42.059 -0.285 0.000 0.894 19 L HN 0.200 nan 8.230 nan 0.000 0.432 20 S N -1.187 114.430 115.700 -0.138 0.000 2.359 20 S HA -0.192 4.278 4.470 0.000 0.000 0.224 20 S C 1.948 176.575 174.600 0.044 0.000 1.035 20 S CA 1.582 59.740 58.200 -0.069 0.000 1.018 20 S CB -0.502 62.670 63.200 -0.046 0.000 0.876 20 S HN 0.339 nan 8.310 nan 0.000 0.448 21 V N 1.536 121.480 119.914 0.049 0.000 2.427 21 V HA -0.163 3.957 4.120 0.000 0.000 0.248 21 V C 2.490 178.676 176.094 0.154 0.000 1.051 21 V CA 1.976 64.326 62.300 0.084 0.000 1.048 21 V CB -1.282 30.574 31.823 0.056 0.000 0.666 21 V HN 0.507 nan 8.190 nan 0.000 0.456 22 T N 0.040 114.709 114.554 0.191 0.000 2.643 22 T HA -0.186 4.164 4.350 0.000 0.000 0.264 22 T C 1.703 176.690 174.700 0.478 0.000 1.045 22 T CA 1.908 64.200 62.100 0.319 0.000 1.155 22 T CB -0.473 68.576 68.868 0.302 0.000 0.863 22 T HN 0.404 nan 8.240 nan 0.000 0.420 23 F N 0.875 120.883 119.950 0.096 0.000 2.120 23 F HA -0.106 4.421 4.527 0.000 0.000 0.300 23 F C 2.269 178.160 175.800 0.151 0.000 1.095 23 F CA 0.681 58.726 58.000 0.075 0.000 1.249 23 F CB -0.386 38.624 39.000 0.017 0.000 0.995 23 F HN 0.081 nan 8.300 nan 0.000 0.480 24 L N -0.226 121.186 121.223 0.315 0.000 2.141 24 L HA -0.208 4.132 4.340 0.000 0.000 0.209 24 L C 2.632 179.607 176.870 0.176 0.000 1.094 24 L CA 1.396 56.358 54.840 0.203 0.000 0.763 24 L CB -0.723 41.418 42.059 0.137 0.000 0.908 24 L HN 0.207 nan 8.230 nan 0.000 0.437 25 S N -0.487 115.329 115.700 0.194 0.000 2.383 25 S HA -0.137 4.333 4.470 0.000 0.000 0.227 25 S C 1.827 176.464 174.600 0.061 0.000 1.026 25 S CA 0.824 59.083 58.200 0.098 0.000 0.981 25 S CB -0.668 62.571 63.200 0.064 0.000 0.818 25 S HN 0.256 nan 8.310 nan 0.000 0.472 26 F N 1.769 121.736 119.950 0.028 0.000 2.128 26 F HA 0.253 4.780 4.527 0.000 0.000 0.295 26 F C 2.246 178.055 175.800 0.015 0.000 1.100 26 F CA 0.898 58.899 58.000 0.002 0.000 1.260 26 F CB -0.417 38.551 39.000 -0.054 0.000 1.009 26 F HN 0.138 nan 8.300 nan 0.000 0.476 27 L N -0.861 120.505 121.223 0.239 0.000 2.131 27 L HA -0.128 4.212 4.340 0.000 0.000 0.206 27 L C 2.274 179.231 176.870 0.145 0.000 1.087 27 L CA 0.665 55.601 54.840 0.160 0.000 0.767 27 L CB -0.614 41.523 42.059 0.130 0.000 0.917 27 L HN 0.165 nan 8.230 nan 0.000 0.441 28 L N -0.123 121.180 121.223 0.134 0.000 2.005 28 L HA -0.120 4.220 4.340 0.000 0.000 0.207 28 L C 0.081 177.043 176.870 0.153 0.000 1.072 28 L CA 1.529 56.444 54.840 0.124 0.000 0.744 28 L CB -1.776 40.332 42.059 0.082 0.000 0.895 28 L HN 0.191 nan 8.230 nan 0.000 0.433 29 P HA -0.175 nan 4.420 nan 0.000 0.214 29 P C 1.539 178.979 177.300 0.233 0.000 1.163 29 P CA 1.838 65.018 63.100 0.134 0.000 0.883 29 P CB -0.020 31.709 31.700 0.049 0.000 0.788 30 A N -0.087 122.837 122.820 0.173 0.000 1.851 30 A HA -0.153 4.167 4.320 0.000 0.000 0.216 30 A C 2.546 180.257 177.584 0.212 0.000 1.195 30 A CA 2.386 54.528 52.037 0.175 0.000 0.622 30 A CB -2.033 17.047 19.000 0.133 0.000 0.831 30 A HN 0.261 nan 8.150 nan 0.000 0.444 31 G N -1.692 107.228 108.800 0.200 0.000 2.547 31 G HA2 -0.368 3.592 3.960 0.000 0.000 0.221 31 G HA3 -0.368 3.592 3.960 0.000 0.000 0.221 31 G C 1.422 176.493 174.900 0.285 0.000 1.140 31 G CA 1.371 46.597 45.100 0.209 0.000 0.760 31 G HN 0.716 nan 8.290 nan 0.000 0.583 32 W N 0.792 122.176 121.300 0.140 0.000 2.379 32 W HA -0.049 4.611 4.660 -0.000 0.000 0.307 32 W C 2.599 179.291 176.519 0.288 0.000 1.200 32 W CA 1.764 59.216 57.345 0.179 0.000 1.297 32 W CB -0.366 29.129 29.460 0.059 0.000 1.140 32 W HN 0.047 nan 8.180 nan 0.000 0.507 33 V N 0.607 120.779 119.914 0.430 0.000 2.295 33 V HA -0.312 3.808 4.120 0.000 0.000 0.246 33 V C 2.214 178.443 176.094 0.224 0.000 1.049 33 V CA 1.574 64.081 62.300 0.345 0.000 1.024 33 V CB -1.093 30.935 31.823 0.341 0.000 0.648 33 V HN 0.120 nan 8.190 nan 0.000 0.447 34 L N -1.270 120.061 121.223 0.181 0.000 2.156 34 L HA -0.091 4.249 4.340 0.000 0.000 0.208 34 L C 2.224 179.111 176.870 0.027 0.000 1.095 34 L CA 1.664 56.569 54.840 0.108 0.000 0.770 34 L CB -1.445 40.676 42.059 0.104 0.000 0.914 34 L HN 0.460 nan 8.230 nan 0.000 0.439 35 Y N -0.002 120.251 120.300 -0.078 0.000 2.207 35 Y HA -0.267 4.283 4.550 0.000 0.000 0.287 35 Y C 2.054 177.688 175.900 -0.443 0.000 1.156 35 Y CA 1.838 59.817 58.100 -0.202 0.000 1.182 35 Y CB -0.129 38.245 38.460 -0.144 0.000 0.979 35 Y HN 0.319 nan 8.280 nan 0.000 0.521 36 H N -0.539 118.292 119.070 -0.397 0.000 2.517 36 H HA 0.157 4.713 4.556 0.000 0.000 0.282 36 H C 1.827 176.547 175.328 -1.013 0.000 1.023 36 H CA 0.103 55.704 56.048 -0.745 0.000 1.169 36 H CB -0.015 29.112 29.762 -1.058 0.000 1.454 36 H HN 0.342 nan 8.280 nan 0.000 0.556 37 L N -0.264 120.674 121.223 -0.476 0.000 2.046 37 L HA -0.201 4.139 4.340 0.000 0.000 0.208 37 L C 1.656 178.374 176.870 -0.253 0.000 1.077 37 L CA 1.622 56.315 54.840 -0.245 0.000 0.747 37 L CB -0.056 41.967 42.059 -0.060 0.000 0.896 37 L HN 0.313 nan 8.230 nan 0.000 0.432 38 D N -0.461 119.768 120.400 -0.285 0.000 2.219 38 D HA -0.146 4.494 4.640 0.000 0.000 0.205 38 D C 1.779 177.957 176.300 -0.202 0.000 0.970 38 D CA 0.644 54.521 54.000 -0.204 0.000 0.851 38 D CB 0.068 40.746 40.800 -0.203 0.000 0.943 38 D HN 0.239 nan 8.370 nan 0.000 0.488 39 N N -0.781 117.723 118.700 -0.325 0.000 2.104 39 N HA -0.172 4.568 4.740 0.000 0.000 0.190 39 N C 1.428 176.884 175.510 -0.090 0.000 1.024 39 N CA 1.019 53.920 53.050 -0.249 0.000 0.853 39 N CB -0.407 37.878 38.487 -0.335 0.000 1.008 39 N HN 0.470 nan 8.380 nan 0.000 0.424 40 Y N 0.844 121.130 120.300 -0.024 0.000 2.133 40 Y HA -0.086 4.464 4.550 0.000 0.000 0.287 40 Y C 2.280 178.173 175.900 -0.011 0.000 1.134 40 Y CA 0.569 58.664 58.100 -0.010 0.000 1.133 40 Y CB -0.082 38.373 38.460 -0.009 0.000 0.987 40 Y HN -0.057 nan 8.280 nan 0.000 0.502 41 K N 0.615 121.092 120.400 0.129 0.000 1.971 41 K HA -0.192 4.128 4.320 0.000 0.000 0.221 41 K C 1.202 177.826 176.600 0.038 0.000 1.050 41 K CA 1.485 57.810 56.287 0.063 0.000 0.967 41 K CB -0.178 32.336 32.500 0.023 0.000 0.733 41 K HN -0.202 nan 8.250 nan 0.000 0.445 42 K N 1.383 121.791 120.400 0.012 0.000 3.001 42 K HA 0.192 4.512 4.320 0.000 0.000 0.257 42 K C -0.983 175.629 176.600 0.020 0.000 1.290 42 K CA 0.029 56.322 56.287 0.010 0.000 1.252 42 K CB -0.118 32.379 32.500 -0.005 0.000 1.656 42 K HN 0.061 nan 8.250 nan 0.000 0.351 43 S N 0.000 115.728 115.700 0.047 0.000 2.498 43 S HA 0.000 4.470 4.470 0.000 0.000 0.327 43 S CA 0.000 58.234 58.200 0.057 0.000 1.107 43 S CB 0.000 63.260 63.200 0.101 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517