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 1bi6_1_H DATA FIRST_RESID 1 DATA SEQUENCE EEYKCYCTDT YSDcPGFcKT cKAEFGKYIc LDLISPNDCV K 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 E HA 0.000 4.325 4.350 -0.042 0.000 0.291 1 E C 0.000 176.579 176.600 -0.036 0.000 1.382 1 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 1 E CB 0.000 29.649 29.700 -0.084 0.000 0.812 2 E N -1.390 118.783 120.200 -0.045 0.000 2.390 2 E HA 0.085 4.459 4.350 0.039 0.000 0.242 2 E C -0.128 176.504 176.600 0.054 0.000 0.907 2 E CA -0.949 55.464 56.400 0.022 0.000 0.884 2 E CB 0.655 30.381 29.700 0.043 0.000 1.788 2 E HN -0.297 8.009 8.360 -0.090 0.000 0.427 3 Y N 3.195 123.510 120.300 0.025 0.000 1.911 3 Y HA -0.369 4.200 4.550 0.032 0.000 0.244 3 Y C -0.313 175.613 175.900 0.042 0.000 1.139 3 Y CA 1.744 59.870 58.100 0.043 0.000 1.070 3 Y CB 0.317 38.822 38.460 0.074 0.000 0.919 3 Y HN 0.166 8.597 8.280 0.252 0.000 0.497 4 K N -0.312 119.594 120.400 -0.823 0.000 2.764 4 K HA 0.101 4.128 4.320 -0.489 0.000 0.239 4 K C -1.616 174.774 176.600 -0.351 0.000 1.048 4 K CA -1.107 54.725 56.287 -0.759 0.000 1.057 4 K CB 0.472 32.207 32.500 -1.274 0.000 1.251 4 K HN -0.390 7.612 8.250 -0.414 0.000 0.524 5 C N 1.798 120.884 119.300 -0.356 0.000 2.833 5 C HA -0.212 3.642 4.460 -1.010 0.000 0.394 5 C C -0.537 174.216 174.990 -0.395 0.000 1.229 5 C CA 0.878 59.548 59.018 -0.579 0.000 1.826 5 C CB 0.463 27.987 27.740 -0.361 0.000 2.659 5 C HN 0.372 8.424 8.230 -0.297 0.000 0.675 6 Y N -2.866 117.419 120.300 -0.025 0.000 2.326 6 Y HA 0.259 4.911 4.550 -0.003 -0.104 0.331 6 Y C -0.253 175.665 175.900 0.031 0.000 0.962 6 Y CA -3.296 54.807 58.100 0.006 0.000 1.167 6 Y CB -0.052 38.424 38.460 0.027 0.000 1.148 6 Y HN -0.268 7.338 8.280 -1.123 0.000 0.463 7 C N 6.404 125.795 119.300 0.152 0.000 2.651 7 C HA 0.006 4.515 4.460 0.082 0.000 0.410 7 C C -0.215 174.905 174.990 0.217 0.000 1.372 7 C CA 0.304 59.411 59.018 0.148 0.000 1.707 7 C CB -0.261 27.583 27.740 0.172 0.000 2.501 7 C HN 0.215 8.535 8.230 0.151 0.000 0.598 8 T N 4.111 118.778 114.554 0.188 0.000 3.399 8 T HA 0.305 4.983 4.350 0.230 -0.190 0.305 8 T C -0.503 174.272 174.700 0.124 0.000 0.983 8 T CA -1.686 60.526 62.100 0.187 0.000 0.967 8 T CB 0.639 69.601 68.868 0.156 0.000 1.186 8 T HN 0.235 8.555 8.240 0.133 0.000 0.504 9 D N 1.578 122.055 120.400 0.130 0.000 2.361 9 D HA -0.076 4.498 4.640 -0.111 0.000 0.239 9 D C -0.789 175.123 176.300 -0.646 0.000 1.200 9 D CA 0.080 53.997 54.000 -0.138 0.000 0.915 9 D CB 1.720 42.495 40.800 -0.042 0.000 1.170 9 D HN -0.533 7.986 8.370 0.249 0.000 0.444 10 T N -3.975 110.133 114.554 -0.744 0.000 2.925 10 T HA 0.191 4.306 4.350 -0.517 -0.075 0.285 10 T C -1.375 172.713 174.700 -1.019 0.000 1.021 10 T CA -1.116 60.569 62.100 -0.690 0.000 1.042 10 T CB 1.887 70.670 68.868 -0.142 0.000 1.037 10 T HN 0.157 8.118 8.240 -0.465 0.000 0.481 11 Y N -1.188 119.269 120.300 0.262 0.000 2.900 11 Y HA 0.081 4.724 4.550 0.155 0.000 0.318 11 Y C -0.820 175.233 175.900 0.256 0.000 1.457 11 Y CA -1.665 56.545 58.100 0.183 0.000 1.082 11 Y CB 1.451 39.950 38.460 0.066 0.000 1.419 11 Y HN -0.743 7.633 8.280 0.223 0.038 0.459 12 S N -1.244 114.634 115.700 0.296 0.000 2.540 12 S HA 0.023 4.761 4.470 0.447 0.000 0.218 12 S C -1.225 173.354 174.600 -0.036 0.000 0.977 12 S CA 0.478 58.839 58.200 0.269 0.000 0.918 12 S CB 0.975 64.259 63.200 0.139 0.000 0.806 12 S HN 0.148 8.600 8.310 0.237 0.000 0.496 13 D N -0.386 119.570 120.400 -0.741 0.000 2.884 13 D HA -0.057 3.147 4.640 -2.393 0.000 0.255 13 D C -2.210 173.425 176.300 -1.108 0.000 1.142 13 D CA -0.133 53.074 54.000 -1.323 0.000 0.726 13 D CB 1.440 41.958 40.800 -0.470 0.000 1.436 13 D HN -0.749 7.302 8.370 -0.417 0.069 0.441 14 c N 2.587 120.639 118.600 -0.913 0.000 2.409 14 c HA -0.052 4.212 4.570 -0.510 0.000 0.398 14 c C -1.006 172.699 174.090 -0.642 0.000 1.507 14 c CA -1.193 54.797 56.329 -0.564 0.000 1.460 14 c CB -1.900 40.426 42.510 -0.306 0.000 2.472 14 c HN 0.255 7.979 8.230 -0.844 0.000 0.614 15 P HA 0.081 3.964 4.420 -0.894 0.000 0.276 15 P C 0.267 176.940 177.300 -1.044 0.000 1.244 15 P CA -0.645 61.693 63.100 -1.271 0.000 0.801 15 P CB 0.997 31.145 31.700 -2.586 0.000 1.006 16 G N -0.110 108.222 108.800 -0.779 0.000 2.462 16 G HA2 -0.254 3.517 3.960 -0.315 0.000 0.220 16 G HA3 -0.254 3.554 3.960 -0.254 0.000 0.220 16 G C 0.047 174.744 174.900 -0.338 0.000 1.121 16 G CA 1.665 46.523 45.100 -0.404 0.000 0.758 16 G HN 0.565 8.434 8.290 -0.702 0.000 0.559 17 F N -5.103 114.761 119.950 -0.143 0.000 2.569 17 F HA 0.155 4.638 4.527 -0.073 0.000 0.295 17 F C -0.410 175.326 175.800 -0.107 0.000 1.115 17 F CA -2.430 55.508 58.000 -0.103 0.000 1.450 17 F CB -0.485 38.465 39.000 -0.083 0.000 1.107 17 F HN -0.959 6.390 8.300 -1.536 0.029 0.563 18 c N 3.343 121.696 118.600 -0.411 0.000 2.955 18 c HA 0.343 5.078 4.570 0.018 -0.153 0.262 18 c C -0.430 173.515 174.090 -0.241 0.000 1.279 18 c CA -2.046 54.189 56.329 -0.157 0.000 1.615 18 c CB -0.874 41.598 42.510 -0.063 0.000 1.755 18 c HN -0.302 7.067 8.230 -1.172 0.158 0.452 19 K N 1.938 122.238 120.400 -0.167 0.000 2.286 19 K HA -0.244 3.955 4.320 -0.202 0.000 0.203 19 K C -0.845 175.703 176.600 -0.086 0.000 1.045 19 K CA 1.902 58.102 56.287 -0.144 0.000 0.935 19 K CB -0.227 32.219 32.500 -0.090 0.000 0.737 19 K HN 0.150 8.329 8.250 -0.118 0.000 0.460 20 T N 1.182 115.713 114.554 -0.039 0.000 2.758 20 T HA 0.241 4.597 4.350 0.011 0.000 0.285 20 T C -1.271 173.465 174.700 0.059 0.000 0.981 20 T CA 0.146 62.255 62.100 0.014 0.000 0.965 20 T CB 0.622 69.510 68.868 0.033 0.000 0.927 20 T HN -0.509 7.660 8.240 -0.034 0.051 0.448 21 c N 1.646 120.307 118.600 0.101 0.000 3.276 21 c HA 0.895 5.741 4.570 0.216 -0.147 0.370 21 c C -2.282 171.946 174.090 0.230 0.000 1.624 21 c CA -2.930 53.531 56.329 0.220 0.000 1.179 21 c CB 4.198 46.887 42.510 0.299 0.000 1.909 21 c HN 0.455 8.736 8.230 0.085 0.000 0.434 22 K N -0.169 120.375 120.400 0.241 0.000 2.543 22 K HA 0.177 4.488 4.320 -0.016 0.000 0.255 22 K C -2.040 174.259 176.600 -0.503 0.000 0.934 22 K CA -0.319 55.940 56.287 -0.047 0.000 0.810 22 K CB 4.180 36.646 32.500 -0.056 0.000 1.315 22 K HN 0.125 8.593 8.250 0.363 0.000 0.433 23 A N 5.411 127.732 122.820 -0.833 0.000 2.316 23 A HA 0.516 4.086 4.320 -1.596 -0.208 0.311 23 A C -0.735 176.397 177.584 -0.753 0.000 1.339 23 A CA -1.095 50.220 52.037 -1.203 0.000 0.960 23 A CB 0.351 18.701 19.000 -1.083 0.000 1.152 23 A HN 0.270 8.111 8.150 -0.515 0.000 0.547 24 E N 3.191 122.809 120.200 -0.970 0.000 2.312 24 E HA 0.362 4.257 4.350 -0.758 0.000 0.267 24 E C -0.332 175.249 176.600 -1.699 0.000 0.894 24 E CA -1.709 53.888 56.400 -1.338 0.000 0.773 24 E CB 3.252 31.909 29.700 -1.739 0.000 1.241 24 E HN -0.034 7.734 8.360 -0.987 0.000 0.432 25 F N -2.799 117.111 119.950 -0.067 0.000 3.079 25 F HA -0.408 4.098 4.527 -0.035 0.000 0.285 25 F C 0.234 176.010 175.800 -0.040 0.000 0.819 25 F CA 0.429 58.403 58.000 -0.044 0.000 1.067 25 F CB -2.282 36.698 39.000 -0.034 0.000 1.263 25 F HN 0.459 8.535 8.300 -0.374 0.000 0.458 26 G N -4.849 103.880 108.800 -0.119 0.000 2.284 26 G HA2 -0.380 3.538 3.960 -0.070 0.000 0.230 26 G HA3 -0.380 3.594 3.960 0.023 0.000 0.230 26 G C -1.114 173.756 174.900 -0.050 0.000 1.021 26 G CA -0.129 44.941 45.100 -0.050 0.000 0.619 26 G HN -0.089 7.966 8.290 -0.284 0.065 0.510 27 K N -0.102 120.266 120.400 -0.052 0.000 2.583 27 K HA 0.573 5.026 4.320 0.126 -0.057 0.263 27 K C -1.843 174.686 176.600 -0.119 0.000 1.038 27 K CA -1.495 54.816 56.287 0.040 0.000 1.031 27 K CB 2.691 35.278 32.500 0.145 0.000 1.399 27 K HN -0.329 7.814 8.250 -0.041 0.083 0.531 28 Y N -3.933 116.374 120.300 0.011 0.000 2.650 28 Y HA 0.723 5.477 4.550 -0.028 -0.221 0.331 28 Y C -0.089 175.852 175.900 0.067 0.000 1.082 28 Y CA -1.236 56.900 58.100 0.060 0.000 1.171 28 Y CB 4.576 43.203 38.460 0.277 0.000 1.326 28 Y HN -0.302 8.156 8.280 0.255 -0.025 0.513 29 I N -2.500 118.259 120.570 0.316 0.000 2.571 29 I HA 0.218 4.620 4.170 0.181 -0.123 0.289 29 I C -2.104 174.237 176.117 0.375 0.000 1.115 29 I CA -0.994 60.460 61.300 0.256 0.000 1.045 29 I CB 3.791 41.898 38.000 0.178 0.000 1.238 29 I HN -0.123 8.322 8.210 0.393 0.000 0.424 30 c N 6.906 125.770 118.600 0.440 0.000 2.401 30 c HA 0.470 5.267 4.570 0.378 0.000 0.365 30 c C -0.402 173.843 174.090 0.258 0.000 1.250 30 c CA -1.707 54.876 56.329 0.422 0.000 2.131 30 c CB 1.277 44.134 42.510 0.579 0.000 2.445 30 c HN 0.296 8.743 8.230 0.362 0.000 0.550 31 L N 7.789 129.131 121.223 0.198 0.000 3.193 31 L HA 0.448 4.879 4.340 0.153 0.000 0.305 31 L C -1.680 175.268 176.870 0.130 0.000 1.299 31 L CA -0.426 54.501 54.840 0.146 0.000 0.904 31 L CB 1.049 43.173 42.059 0.109 0.000 1.331 31 L HN 0.506 8.849 8.230 0.189 0.000 0.588 32 D N -0.057 120.436 120.400 0.154 0.000 2.487 32 D HA 0.220 4.920 4.640 0.100 0.000 0.262 32 D C -1.567 174.817 176.300 0.141 0.000 1.130 32 D CA -1.113 52.964 54.000 0.127 0.000 1.038 32 D CB 3.143 44.020 40.800 0.128 0.000 1.142 32 D HN -0.575 7.910 8.370 0.191 0.000 0.575 33 L N -0.813 120.475 121.223 0.108 0.000 2.406 33 L HA 0.236 4.789 4.340 0.158 -0.118 0.270 33 L C -1.457 175.431 176.870 0.030 0.000 0.982 33 L CA -0.060 54.842 54.840 0.102 0.000 0.843 33 L CB 2.124 44.242 42.059 0.097 0.000 1.225 33 L HN 0.241 8.522 8.230 0.086 0.000 0.412 34 I N 4.128 124.695 120.570 -0.004 0.000 2.908 34 I HA 0.194 4.333 4.170 -0.052 0.000 0.300 34 I C -2.102 173.964 176.117 -0.085 0.000 1.385 34 I CA -0.040 61.236 61.300 -0.039 0.000 1.004 34 I CB 4.226 42.225 38.000 -0.002 0.000 1.309 34 I HN -0.329 7.882 8.210 0.002 0.000 0.449 35 S N 2.581 118.225 115.700 -0.093 0.000 2.769 35 S HA 0.324 4.733 4.470 -0.102 0.000 0.150 35 S C -1.549 173.005 174.600 -0.076 0.000 1.034 35 S CA -1.627 56.510 58.200 -0.105 0.000 1.096 35 S CB 0.468 63.578 63.200 -0.150 0.000 1.567 35 S HN 0.141 8.404 8.310 -0.078 0.000 0.435 36 P HA 0.179 4.578 4.420 -0.035 0.000 0.245 36 P C -1.461 175.815 177.300 -0.040 0.000 1.212 36 P CA 0.628 63.703 63.100 -0.041 0.000 0.774 36 P CB -0.226 31.454 31.700 -0.033 0.000 0.999 37 N N -3.167 115.502 118.700 -0.051 0.000 3.352 37 N HA -0.076 4.642 4.740 -0.036 0.000 0.325 37 N C -1.321 174.156 175.510 -0.054 0.000 1.375 37 N CA -0.599 52.424 53.050 -0.044 0.000 0.842 37 N CB 0.657 39.120 38.487 -0.039 0.000 1.810 37 N HN -0.910 7.330 8.380 -0.063 0.101 0.418 38 D N -0.424 119.947 120.400 -0.048 0.000 2.077 38 D HA -0.071 4.612 4.640 -0.054 -0.075 0.193 38 D C -0.834 175.426 176.300 -0.067 0.000 0.989 38 D CA 2.434 56.403 54.000 -0.053 0.000 0.831 38 D CB 0.529 41.305 40.800 -0.041 0.000 0.979 38 D HN 0.158 8.504 8.370 -0.040 0.000 0.449 39 C N -5.967 113.295 119.300 -0.063 0.000 3.209 39 C HA 0.061 4.469 4.460 -0.087 0.000 0.353 39 C C -1.431 173.519 174.990 -0.068 0.000 1.436 39 C CA -0.320 58.654 59.018 -0.074 0.000 1.186 39 C CB 2.369 30.066 27.740 -0.072 0.000 1.550 39 C HN -0.528 7.834 8.230 -0.054 -0.164 0.435 40 V N 2.273 122.142 119.914 -0.075 0.000 3.063 40 V HA 0.092 4.174 4.120 -0.064 0.000 0.379 40 V C -0.241 175.820 176.094 -0.055 0.000 1.310 40 V CA -0.181 62.076 62.300 -0.071 0.000 1.333 40 V CB -1.194 30.570 31.823 -0.099 0.000 1.331 40 V HN 0.263 8.404 8.190 -0.082 0.000 0.527 41 K N 0.000 120.372 120.400 -0.047 0.000 0.000 41 K HA 0.000 4.300 4.320 -0.034 0.000 0.000 41 K CA 0.000 56.265 56.287 -0.036 0.000 0.000 41 K CB 0.000 32.482 32.500 -0.030 0.000 0.000 41 K HN 0.000 8.127 8.250 -0.049 0.094 0.000