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 2kht_1_A DATA FIRST_RESID 1 DATA SEQUENCE ACYCRIPACI AGERRYGTCI YQGRLWAFCC 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 A HA 0.000 4.220 4.320 -0.168 0.000 0.244 1 A C 0.000 177.384 177.584 -0.333 0.000 1.274 1 A CA 0.000 51.907 52.037 -0.216 0.000 0.836 1 A CB 0.000 18.835 19.000 -0.274 0.000 0.831 2 C N 0.986 120.086 119.300 -0.332 0.000 2.358 2 C HA 0.242 4.689 4.460 -0.254 -0.139 0.342 2 C C -0.440 174.370 174.990 -0.301 0.000 1.234 2 C CA -0.882 57.946 59.018 -0.317 0.000 1.969 2 C CB 1.324 28.821 27.740 -0.404 0.000 2.346 2 C HN 0.216 8.297 8.230 -0.249 0.000 0.525 3 Y N 2.767 123.059 120.300 -0.013 0.000 2.486 3 Y HA 0.071 4.640 4.550 0.031 0.000 0.356 3 Y C 0.273 176.233 175.900 0.099 0.000 1.330 3 Y CA -0.617 57.503 58.100 0.033 0.000 1.557 3 Y CB 0.852 39.322 38.460 0.016 0.000 1.647 3 Y HN 0.484 8.882 8.280 0.196 0.000 0.585 4 C N -0.752 118.729 119.300 0.303 0.000 2.590 4 C HA -0.039 4.630 4.460 0.349 0.000 0.354 4 C C -0.568 174.534 174.990 0.185 0.000 1.622 4 C CA -0.566 58.608 59.018 0.259 0.000 2.050 4 C CB 2.620 30.486 27.740 0.210 0.000 1.960 4 C HN -0.023 8.412 8.230 0.342 0.000 0.550 5 R N 2.300 122.894 120.500 0.157 0.000 2.196 5 R HA 0.223 4.599 4.340 0.060 0.000 0.340 5 R C -1.510 174.833 176.300 0.072 0.000 1.043 5 R CA -0.217 55.935 56.100 0.086 0.000 0.883 5 R CB -0.273 30.068 30.300 0.068 0.000 1.078 5 R HN 0.699 8.985 8.270 0.195 0.100 0.462 6 I N 1.299 121.898 120.570 0.049 0.000 2.619 6 I HA 0.512 4.704 4.170 0.037 0.000 0.292 6 I C -2.312 173.814 176.117 0.015 0.000 1.100 6 I CA -4.093 57.227 61.300 0.033 0.000 1.043 6 I CB 1.010 39.026 38.000 0.026 0.000 1.239 6 I HN -0.246 7.991 8.210 0.044 0.000 0.420 7 P HA -0.117 4.304 4.420 0.002 0.000 0.208 7 P C -1.918 175.380 177.300 -0.004 0.000 1.341 7 P CA 0.766 63.867 63.100 0.002 0.000 1.235 7 P CB -1.735 29.966 31.700 0.002 0.000 1.764 8 A N 2.197 125.015 122.820 -0.004 0.000 2.701 8 A HA 0.301 4.614 4.320 -0.011 0.000 0.290 8 A C -1.077 176.505 177.584 -0.004 0.000 1.267 8 A CA -1.136 50.896 52.037 -0.009 0.000 0.709 8 A CB 2.859 21.847 19.000 -0.019 0.000 1.352 8 A HN 0.688 8.810 8.150 0.000 0.028 0.519 9 C N -0.343 118.955 119.300 -0.003 0.000 3.661 9 C HA -0.048 4.413 4.460 0.001 0.000 0.488 9 C C 1.289 176.289 174.990 0.017 0.000 1.045 9 C CA 0.485 59.506 59.018 0.005 0.000 1.060 9 C CB -2.150 25.596 27.740 0.009 0.000 1.456 9 C HN 0.471 8.695 8.230 -0.009 0.000 0.613 10 I N 2.941 123.515 120.570 0.007 0.000 2.761 10 I HA -0.283 3.902 4.170 0.026 0.000 0.261 10 I C 0.372 176.488 176.117 -0.002 0.000 1.198 10 I CA 1.439 62.743 61.300 0.008 0.000 1.482 10 I CB -0.199 37.794 38.000 -0.010 0.000 1.100 10 I HN 0.617 8.782 8.210 -0.000 0.044 0.445 11 A N -1.223 121.591 122.820 -0.010 0.000 2.199 11 A HA -0.193 4.103 4.320 -0.039 0.000 0.300 11 A C 1.567 179.136 177.584 -0.025 0.000 1.308 11 A CA 1.696 53.718 52.037 -0.025 0.000 0.886 11 A CB -0.146 18.841 19.000 -0.020 0.000 1.139 11 A HN -0.376 7.733 8.150 -0.007 0.037 0.513 12 G N -3.016 105.759 108.800 -0.043 0.000 3.639 12 G HA2 -0.247 3.679 3.960 -0.058 0.000 0.224 12 G HA3 -0.247 3.693 3.960 -0.034 0.000 0.224 12 G C -0.608 174.213 174.900 -0.133 0.000 1.339 12 G CA 1.225 46.289 45.100 -0.061 0.000 0.933 12 G HN 0.378 8.642 8.290 -0.042 0.000 0.568 13 E N 0.362 120.471 120.200 -0.152 0.000 2.356 13 E HA 0.255 4.422 4.350 -0.305 0.000 0.275 13 E C -1.769 174.719 176.600 -0.187 0.000 0.904 13 E CA -0.967 55.247 56.400 -0.309 0.000 0.757 13 E CB 3.231 32.431 29.700 -0.834 0.000 1.232 13 E HN 0.060 8.298 8.360 -0.067 0.081 0.442 14 R N 0.633 120.981 120.500 -0.255 0.000 2.451 14 R HA 0.281 4.511 4.340 -0.184 0.000 0.307 14 R C -0.757 175.305 176.300 -0.397 0.000 0.965 14 R CA -1.873 54.061 56.100 -0.276 0.000 0.865 14 R CB 1.037 31.143 30.300 -0.323 0.000 1.174 14 R HN 0.256 8.342 8.270 -0.307 0.000 0.455 15 R N 4.335 124.654 120.500 -0.300 0.000 2.438 15 R HA -0.015 4.225 4.340 -0.167 0.000 0.287 15 R C 0.394 176.466 176.300 -0.379 0.000 1.077 15 R CA 0.119 56.018 56.100 -0.336 0.000 1.034 15 R CB 0.463 30.365 30.300 -0.664 0.000 0.993 15 R HN 0.355 8.544 8.270 -0.234 -0.060 0.459 16 Y N 4.118 124.379 120.300 -0.066 0.000 2.269 16 Y HA -0.010 4.532 4.550 -0.012 0.000 0.294 16 Y C 0.912 176.842 175.900 0.051 0.000 1.120 16 Y CA 1.002 59.100 58.100 -0.003 0.000 1.159 16 Y CB -0.172 38.302 38.460 0.023 0.000 1.024 16 Y HN 0.177 8.589 8.280 0.220 0.000 0.532 17 G N -1.288 107.684 108.800 0.286 0.000 2.569 17 G HA2 -0.012 4.133 3.960 0.308 0.000 0.249 17 G HA3 -0.012 4.269 3.960 0.535 0.000 0.249 17 G C -1.768 173.417 174.900 0.475 0.000 1.216 17 G CA -0.057 45.280 45.100 0.395 0.000 0.845 17 G HN -0.386 8.080 8.290 0.293 0.000 0.568 18 T N -4.088 110.742 114.554 0.460 0.000 2.876 18 T HA 0.304 4.983 4.350 0.548 0.000 0.289 18 T C -0.702 174.216 174.700 0.363 0.000 1.014 18 T CA -1.818 60.546 62.100 0.440 0.000 0.986 18 T CB 3.001 72.005 68.868 0.227 0.000 1.021 18 T HN -0.092 8.357 8.240 0.349 0.000 0.458 19 C N 2.990 122.515 119.300 0.374 0.000 2.255 19 C HA 0.265 4.705 4.460 -0.033 0.000 0.326 19 C C -0.310 174.756 174.990 0.128 0.000 1.258 19 C CA -2.441 56.623 59.018 0.077 0.000 1.676 19 C CB 2.267 29.949 27.740 -0.097 0.000 2.314 19 C HN 0.203 8.880 8.230 0.600 -0.087 0.509 20 I N 7.003 127.628 120.570 0.092 0.000 2.269 20 I HA 0.071 4.304 4.170 0.104 0.000 0.293 20 I C -1.423 174.786 176.117 0.153 0.000 1.106 20 I CA -1.052 60.309 61.300 0.101 0.000 1.248 20 I CB -2.164 35.875 38.000 0.065 0.000 1.444 20 I HN 0.490 8.732 8.210 0.053 0.000 0.497 21 Y N 8.824 129.131 120.300 0.012 0.000 2.301 21 Y HA 0.067 4.615 4.550 -0.003 0.000 0.325 21 Y C -0.654 175.255 175.900 0.015 0.000 1.103 21 Y CA 0.219 58.322 58.100 0.004 0.000 1.182 21 Y CB 2.317 40.774 38.460 -0.005 0.000 1.139 21 Y HN -0.511 7.877 8.280 0.180 0.000 0.443 22 Q N 7.480 126.977 119.800 -0.506 0.000 2.406 22 Q HA -0.364 3.772 4.340 -0.341 0.000 0.236 22 Q C -0.371 175.539 176.000 -0.150 0.000 0.799 22 Q CA 0.522 56.085 55.803 -0.400 0.000 1.286 22 Q CB -0.641 27.765 28.738 -0.553 0.000 1.615 22 Q HN 0.732 8.747 8.270 -0.427 0.000 0.621 23 G N -4.990 103.769 108.800 -0.068 0.000 2.171 23 G HA2 -0.335 3.630 3.960 0.009 0.000 0.238 23 G HA3 -0.335 3.614 3.960 -0.019 0.000 0.238 23 G C -0.990 173.931 174.900 0.034 0.000 1.039 23 G CA -0.088 45.007 45.100 -0.008 0.000 0.759 23 G HN 0.014 8.200 8.290 -0.065 0.065 0.501 24 R N -0.562 119.985 120.500 0.078 0.000 2.502 24 R HA 0.345 4.742 4.340 0.095 0.000 0.300 24 R C -1.838 174.564 176.300 0.171 0.000 0.984 24 R CA -1.476 54.697 56.100 0.122 0.000 0.882 24 R CB 2.034 32.425 30.300 0.150 0.000 1.180 24 R HN -0.528 7.690 8.270 0.085 0.103 0.444 25 L N 0.252 121.573 121.223 0.164 0.000 2.454 25 L HA 0.197 5.004 4.340 0.272 -0.304 0.256 25 L C -0.317 176.732 176.870 0.299 0.000 1.136 25 L CA -2.026 52.954 54.840 0.234 0.000 0.804 25 L CB 1.545 43.711 42.059 0.177 0.000 1.181 25 L HN 0.267 8.573 8.230 0.127 0.000 0.469 26 W N -1.661 119.662 121.300 0.038 0.000 2.296 26 W HA 0.321 4.991 4.660 0.032 0.009 0.316 26 W C -2.736 173.796 176.519 0.022 0.000 1.022 26 W CA -2.782 54.577 57.345 0.023 0.000 1.324 26 W CB -1.309 28.148 29.460 -0.006 0.000 1.227 26 W HN 0.212 8.950 8.180 0.806 -0.074 0.409 27 A N 3.989 126.723 122.820 -0.144 0.000 2.282 27 A HA 0.120 4.192 4.320 -0.414 0.000 0.319 27 A C -1.493 175.944 177.584 -0.244 0.000 1.121 27 A CA -1.509 50.375 52.037 -0.256 0.000 0.836 27 A CB 2.452 21.392 19.000 -0.100 0.000 1.146 27 A HN -0.130 8.030 8.150 0.018 0.001 0.494 28 F N -0.382 119.359 119.950 -0.348 0.000 2.468 28 F HA -0.088 4.285 4.527 -0.258 0.000 0.356 28 F C -1.760 173.978 175.800 -0.103 0.000 1.167 28 F CA 0.812 58.664 58.000 -0.246 0.000 1.135 28 F CB -0.562 38.291 39.000 -0.245 0.000 1.197 28 F HN 0.147 8.462 8.300 -0.106 -0.079 0.569 29 C N 6.656 126.004 119.300 0.081 0.000 2.340 29 C HA 0.361 4.926 4.460 0.174 0.000 0.323 29 C C -2.181 172.918 174.990 0.182 0.000 1.260 29 C CA -1.085 58.024 59.018 0.152 0.000 1.464 29 C CB 1.097 28.907 27.740 0.117 0.000 2.156 29 C HN -0.219 7.943 8.230 -0.113 0.000 0.476 30 C N 0.000 119.426 119.300 0.209 0.000 2.653 30 C HA 0.000 4.581 4.460 0.202 0.000 0.325 30 C CA 0.000 59.135 59.018 0.195 0.000 1.963 30 C CB 0.000 27.890 27.740 0.250 0.000 2.134 30 C HN 0.000 8.348 8.230 0.197 0.000 0.568