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 1jl9_1_B DATA FIRST_RESID 6 DATA SEQUENCE cPLSHDGYcL HDGVcMYIEA LDKYAcNcVV GYIGERcQYR DLKWW 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 6 c HA 0.000 nan 4.570 nan 0.000 0.325 6 c C 0.000 173.882 174.090 -0.347 0.000 1.270 6 c CA 0.000 56.182 56.329 -0.246 0.000 1.963 6 c CB 0.000 42.526 42.510 0.027 0.000 2.134 7 P HA -0.030 nan 4.420 nan 0.000 0.247 7 P C 1.073 178.277 177.300 -0.159 0.000 1.141 7 P CA 0.375 63.262 63.100 -0.354 0.000 0.858 7 P CB 0.335 31.812 31.700 -0.372 0.000 0.804 8 L N 3.019 124.184 121.223 -0.096 0.000 2.622 8 L HA -0.065 4.274 4.340 -0.000 0.000 0.233 8 L C 1.612 178.483 176.870 0.001 0.000 1.156 8 L CA 1.854 56.682 54.840 -0.021 0.000 0.866 8 L CB -1.165 40.871 42.059 -0.039 0.000 0.980 8 L HN 0.338 nan 8.230 nan 0.000 0.448 9 S N -3.235 112.463 115.700 -0.004 0.000 2.554 9 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 9 S C 1.860 176.488 174.600 0.046 0.000 1.050 9 S CA 0.127 58.332 58.200 0.009 0.000 0.927 9 S CB -0.256 62.931 63.200 -0.023 0.000 0.859 9 S HN 0.535 nan 8.310 nan 0.000 0.494 10 H N 1.515 120.568 119.070 -0.029 0.000 2.357 10 H HA -0.069 4.487 4.556 -0.000 0.000 0.296 10 H C -0.492 174.859 175.328 0.039 0.000 1.108 10 H CA 2.204 58.262 56.048 0.018 0.000 1.273 10 H CB -0.249 29.551 29.762 0.064 0.000 1.367 10 H HN 0.379 nan 8.280 nan 0.000 0.498 11 D N -1.372 119.166 120.400 0.230 0.000 3.620 11 D HA -0.109 4.531 4.640 -0.000 0.000 0.237 11 D C 0.614 177.026 176.300 0.187 0.000 1.111 11 D CA 1.501 55.591 54.000 0.149 0.000 1.070 11 D CB -1.360 39.488 40.800 0.081 0.000 0.891 11 D HN 0.803 nan 8.370 nan 0.000 0.412 12 G N -0.001 108.888 108.800 0.149 0.000 2.147 12 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.128 12 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.128 12 G C 0.384 175.273 174.900 -0.019 0.000 1.026 12 G CA 0.198 45.343 45.100 0.074 0.000 0.693 12 G HN 0.518 nan 8.290 nan 0.000 0.499 13 Y N 0.537 120.701 120.300 -0.227 0.000 2.176 13 Y HA 0.240 4.789 4.550 -0.000 0.000 0.291 13 Y C 2.041 177.765 175.900 -0.293 0.000 1.122 13 Y CA 1.512 59.302 58.100 -0.517 0.000 1.128 13 Y CB 0.099 38.295 38.460 -0.441 0.000 1.005 13 Y HN 0.356 nan 8.280 nan 0.000 0.509 14 c N 2.960 121.495 118.600 -0.107 0.000 2.593 14 c HA 0.298 4.867 4.570 -0.000 0.000 0.409 14 c C 0.300 174.250 174.090 -0.233 0.000 1.304 14 c CA -1.322 54.904 56.329 -0.173 0.000 2.007 14 c CB -0.540 41.950 42.510 -0.033 0.000 2.614 14 c HN 0.295 nan 8.230 nan 0.000 0.585 15 L N 1.845 122.879 121.223 -0.315 0.000 2.657 15 L HA 0.344 4.684 4.340 -0.000 0.000 0.240 15 L C 0.734 177.355 176.870 -0.415 0.000 1.151 15 L CA -0.357 54.225 54.840 -0.430 0.000 0.831 15 L CB -0.634 41.050 42.059 -0.626 0.000 1.539 15 L HN 0.795 nan 8.230 nan 0.000 0.511 16 H N 0.565 119.423 119.070 -0.353 0.000 2.252 16 H HA -0.182 4.373 4.556 -0.000 0.000 0.314 16 H C -0.435 174.662 175.328 -0.385 0.000 0.918 16 H CA 0.410 56.161 56.048 -0.496 0.000 1.042 16 H CB -1.529 27.522 29.762 -1.184 0.000 1.604 16 H HN 0.507 nan 8.280 nan 0.000 0.331 17 D N -1.343 118.971 120.400 -0.144 0.000 2.702 17 D HA -0.168 4.472 4.640 -0.000 0.000 0.233 17 D C 1.072 177.326 176.300 -0.077 0.000 1.164 17 D CA 1.619 55.566 54.000 -0.088 0.000 0.638 17 D CB -1.058 39.709 40.800 -0.055 0.000 1.041 17 D HN 0.798 nan 8.370 nan 0.000 0.422 18 G N -1.215 107.531 108.800 -0.091 0.000 2.511 18 G HA2 0.599 4.559 3.960 -0.000 0.000 0.316 18 G HA3 0.599 4.559 3.960 -0.000 0.000 0.316 18 G C -0.700 174.189 174.900 -0.019 0.000 1.210 18 G CA -0.489 44.581 45.100 -0.051 0.000 0.969 18 G HN 0.312 nan 8.290 nan 0.000 0.492 19 V N -0.321 119.597 119.914 0.008 0.000 2.623 19 V HA 0.431 4.550 4.120 -0.000 0.000 0.304 19 V C -0.192 175.931 176.094 0.048 0.000 1.054 19 V CA -1.082 61.234 62.300 0.028 0.000 0.882 19 V CB 1.020 32.858 31.823 0.025 0.000 1.002 19 V HN 1.060 nan 8.190 nan 0.000 0.424 20 c N 9.353 127.998 118.600 0.074 0.000 2.629 20 c HA 0.774 5.343 4.570 -0.000 0.000 0.410 20 c C 0.142 174.295 174.090 0.105 0.000 1.339 20 c CA 0.039 56.429 56.329 0.101 0.000 1.810 20 c CB -1.277 41.305 42.510 0.120 0.000 2.549 20 c HN 1.089 nan 8.230 nan 0.000 0.589 21 M N 5.103 124.749 119.600 0.076 0.000 3.419 21 M HA 0.377 4.856 4.480 -0.000 0.000 0.287 21 M C -1.818 174.337 176.300 -0.242 0.000 1.333 21 M CA -0.925 54.379 55.300 0.006 0.000 0.843 21 M CB 1.504 34.102 32.600 -0.003 0.000 1.686 21 M HN 0.565 nan 8.290 nan 0.000 0.491 22 Y N 1.675 121.623 120.300 -0.587 0.000 2.454 22 Y HA 0.640 5.190 4.550 -0.001 0.000 0.345 22 Y C -1.226 174.484 175.900 -0.317 0.000 0.970 22 Y CA -0.517 57.130 58.100 -0.756 0.000 1.204 22 Y CB 0.549 38.448 38.460 -0.935 0.000 1.122 22 Y HN 0.498 nan 8.280 nan 0.000 0.514 23 I N 6.714 126.956 120.570 -0.547 0.000 2.281 23 I HA 0.076 4.246 4.170 -0.000 0.000 0.293 23 I C 1.330 177.189 176.117 -0.430 0.000 1.085 23 I CA -0.016 61.090 61.300 -0.325 0.000 1.257 23 I CB 0.831 38.704 38.000 -0.212 0.000 1.430 23 I HN 0.690 nan 8.210 nan 0.000 0.489 24 E N 5.047 125.155 120.200 -0.153 0.000 2.070 24 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 24 E C 2.173 178.742 176.600 -0.051 0.000 1.004 24 E CA 1.877 58.289 56.400 0.019 0.000 0.805 24 E CB 0.136 29.927 29.700 0.152 0.000 0.744 24 E HN 0.793 nan 8.360 nan 0.000 0.451 25 A N 0.163 122.952 122.820 -0.051 0.000 2.032 25 A HA -0.170 4.150 4.320 -0.000 0.000 0.221 25 A C 2.134 179.676 177.584 -0.070 0.000 1.165 25 A CA 1.242 53.252 52.037 -0.044 0.000 0.645 25 A CB -0.303 18.676 19.000 -0.036 0.000 0.807 25 A HN 0.259 nan 8.150 nan 0.000 0.453 26 L N -1.148 119.997 121.223 -0.129 0.000 2.693 26 L HA 0.161 4.500 4.340 -0.000 0.000 0.235 26 L C -0.114 176.644 176.870 -0.187 0.000 1.127 26 L CA 0.254 55.011 54.840 -0.138 0.000 0.914 26 L CB 0.130 42.102 42.059 -0.145 0.000 1.193 26 L HN 0.260 nan 8.230 nan 0.000 0.502 27 D N 1.405 121.661 120.400 -0.239 0.000 2.713 27 D HA -0.241 4.398 4.640 -0.000 0.000 0.231 27 D C 0.195 176.296 176.300 -0.332 0.000 1.173 27 D CA 1.164 55.034 54.000 -0.215 0.000 0.628 27 D CB -0.280 40.526 40.800 0.009 0.000 1.033 27 D HN 0.415 nan 8.370 nan 0.000 0.419 28 K N -1.025 118.969 120.400 -0.677 0.000 2.533 28 K HA 0.321 4.641 4.320 -0.000 0.000 0.284 28 K C -1.000 175.306 176.600 -0.490 0.000 1.025 28 K CA -0.704 55.358 56.287 -0.376 0.000 0.900 28 K CB 1.195 33.609 32.500 -0.143 0.000 1.519 28 K HN -0.145 nan 8.250 nan 0.000 0.432 29 Y N 0.977 121.186 120.300 -0.152 0.000 2.595 29 Y HA 0.449 4.999 4.550 -0.000 0.000 0.336 29 Y C -0.122 175.747 175.900 -0.051 0.000 0.996 29 Y CA -0.077 57.993 58.100 -0.049 0.000 1.260 29 Y CB 1.149 39.636 38.460 0.045 0.000 1.108 29 Y HN 0.626 nan 8.280 nan 0.000 0.509 30 A N 1.189 124.013 122.820 0.006 0.000 2.475 30 A HA 0.672 4.992 4.320 -0.000 0.000 0.281 30 A C -1.159 176.453 177.584 0.046 0.000 1.263 30 A CA -0.704 51.353 52.037 0.035 0.000 0.776 30 A CB 0.509 19.504 19.000 -0.009 0.000 1.347 30 A HN 0.578 nan 8.150 nan 0.000 0.443 31 c N 1.427 120.067 118.600 0.067 0.000 2.499 31 c HA 0.409 4.979 4.570 -0.000 0.000 0.386 31 c C 0.573 174.685 174.090 0.037 0.000 1.293 31 c CA -0.148 56.220 56.329 0.064 0.000 1.884 31 c CB -0.693 41.853 42.510 0.061 0.000 2.509 31 c HN 0.695 nan 8.230 nan 0.000 0.566 32 N N 2.923 121.642 118.700 0.032 0.000 2.949 32 N HA 0.251 4.991 4.740 -0.000 0.000 0.243 32 N C -0.144 175.392 175.510 0.044 0.000 1.113 32 N CA -0.320 52.750 53.050 0.033 0.000 0.980 32 N CB 0.004 38.503 38.487 0.021 0.000 1.256 32 N HN 0.702 nan 8.380 nan 0.000 0.508 33 c N 0.553 119.193 118.600 0.066 0.000 2.705 33 c HA 0.270 4.839 4.570 -0.000 0.000 0.365 33 c C 1.254 175.393 174.090 0.082 0.000 1.353 33 c CA -1.233 55.138 56.329 0.071 0.000 2.339 33 c CB 0.169 42.758 42.510 0.131 0.000 2.576 33 c HN 0.474 nan 8.230 nan 0.000 0.716 34 V N 3.350 123.300 119.914 0.061 0.000 2.607 34 V HA 0.468 4.587 4.120 -0.000 0.000 0.289 34 V C 0.280 176.352 176.094 -0.035 0.000 1.053 34 V CA -0.392 61.926 62.300 0.030 0.000 0.996 34 V CB 1.089 32.922 31.823 0.017 0.000 0.995 34 V HN 0.973 nan 8.190 nan 0.000 0.476 35 V N 4.859 124.676 119.914 -0.161 0.000 2.800 35 V HA 0.399 4.519 4.120 -0.000 0.000 0.299 35 V C 1.514 177.034 176.094 -0.956 0.000 1.151 35 V CA 0.941 62.881 62.300 -0.600 0.000 1.297 35 V CB -1.084 30.464 31.823 -0.458 0.000 0.835 35 V HN 2.204 nan 8.190 nan 0.000 0.484 36 G N 3.282 110.996 108.800 -1.810 0.000 2.561 36 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.203 36 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.203 36 G C -0.164 174.393 174.900 -0.571 0.000 1.101 36 G CA 0.003 44.359 45.100 -1.239 0.000 0.711 36 G HN 0.836 nan 8.290 nan 0.000 0.511 37 Y N 2.462 122.636 120.300 -0.209 0.000 2.301 37 Y HA 0.666 5.216 4.550 -0.001 0.000 0.328 37 Y C 1.217 177.214 175.900 0.162 0.000 1.242 37 Y CA 0.330 58.420 58.100 -0.017 0.000 1.323 37 Y CB 0.824 39.264 38.460 -0.034 0.000 1.266 37 Y HN 0.593 nan 8.280 nan 0.000 0.527 38 I N -1.093 119.646 120.570 0.281 0.000 3.191 38 I HA 1.021 5.191 4.170 -0.000 0.000 0.313 38 I C -0.074 176.141 176.117 0.162 0.000 1.193 38 I CA -1.098 60.335 61.300 0.223 0.000 0.968 38 I CB 2.321 40.436 38.000 0.191 0.000 1.262 38 I HN 0.729 nan 8.210 nan 0.000 0.456 39 G N 2.233 111.102 108.800 0.114 0.000 2.570 39 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.686 39 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.686 39 G C -0.218 174.666 174.900 -0.026 0.000 1.257 39 G CA 0.006 45.124 45.100 0.030 0.000 0.846 39 G HN 0.917 nan 8.290 nan 0.000 0.627 40 E N 0.339 120.511 120.200 -0.046 0.000 2.086 40 E HA -0.182 4.168 4.350 -0.000 0.000 0.200 40 E C 2.266 178.821 176.600 -0.074 0.000 1.012 40 E CA 2.123 58.503 56.400 -0.033 0.000 0.812 40 E CB -0.094 29.589 29.700 -0.028 0.000 0.743 40 E HN 0.625 nan 8.360 nan 0.000 0.453 41 R N -1.018 119.365 120.500 -0.195 0.000 2.577 41 R HA 0.323 4.663 4.340 -0.000 0.000 0.344 41 R C -0.266 175.906 176.300 -0.213 0.000 1.037 41 R CA 0.371 56.303 56.100 -0.280 0.000 1.102 41 R CB 0.066 30.044 30.300 -0.536 0.000 1.313 41 R HN 0.117 nan 8.270 nan 0.000 0.561 42 c N 0.932 119.461 118.600 -0.118 0.000 4.456 42 c HA -0.157 4.412 4.570 -0.000 0.000 0.288 42 c C 1.598 175.724 174.090 0.060 0.000 1.374 42 c CA 0.603 56.939 56.329 0.011 0.000 1.956 42 c CB -2.662 39.854 42.510 0.011 0.000 1.255 42 c HN 0.574 nan 8.230 nan 0.000 0.788 43 Q N -0.806 118.869 119.800 -0.208 0.000 2.224 43 Q HA 0.045 4.385 4.340 -0.000 0.000 0.203 43 Q C 0.643 176.654 176.000 0.019 0.000 0.970 43 Q CA 1.522 57.208 55.803 -0.195 0.000 0.865 43 Q CB -0.077 28.349 28.738 -0.519 0.000 0.922 43 Q HN 0.828 nan 8.270 nan 0.000 0.445 44 Y N -0.014 120.402 120.300 0.194 0.000 2.403 44 Y HA 0.550 5.100 4.550 -0.001 0.000 0.323 44 Y C 0.510 176.445 175.900 0.059 0.000 1.226 44 Y CA -1.564 56.605 58.100 0.115 0.000 1.235 44 Y CB 0.730 39.223 38.460 0.056 0.000 1.248 44 Y HN -0.157 nan 8.280 nan 0.000 0.489 45 R N 1.395 121.936 120.500 0.069 0.000 2.562 45 R HA 0.233 4.572 4.340 -0.000 0.000 0.298 45 R C -1.640 174.545 176.300 -0.192 0.000 0.961 45 R CA -0.722 55.200 56.100 -0.296 0.000 0.881 45 R CB 1.532 31.565 30.300 -0.446 0.000 1.159 45 R HN 0.731 nan 8.270 nan 0.000 0.450 46 D N 4.433 124.684 120.400 -0.249 0.000 2.443 46 D HA 0.138 4.778 4.640 -0.000 0.000 0.221 46 D C 0.850 176.982 176.300 -0.281 0.000 1.097 46 D CA -0.259 53.661 54.000 -0.133 0.000 0.865 46 D CB 0.798 41.633 40.800 0.060 0.000 1.034 46 D HN 0.489 nan 8.370 nan 0.000 0.511 47 L N 3.052 124.188 121.223 -0.145 0.000 2.622 47 L HA 0.051 4.391 4.340 -0.000 0.000 0.233 47 L C 2.161 179.149 176.870 0.196 0.000 1.156 47 L CA 0.465 55.305 54.840 -0.000 0.000 0.866 47 L CB 0.079 42.229 42.059 0.152 0.000 0.980 47 L HN 0.255 nan 8.230 nan 0.000 0.448 48 K N -0.791 119.653 120.400 0.073 0.000 2.353 48 K HA -0.025 4.295 4.320 -0.000 0.000 0.195 48 K C -0.290 176.430 176.600 0.200 0.000 1.031 48 K CA -0.096 56.294 56.287 0.172 0.000 1.079 48 K CB 0.521 33.084 32.500 0.105 0.000 0.857 48 K HN 0.098 nan 8.250 nan 0.000 0.535 49 W N 0.922 122.064 121.300 -0.263 0.000 2.318 49 W HA 0.291 4.951 4.660 -0.000 0.000 0.315 49 W C -1.539 174.647 176.519 -0.554 0.000 1.033 49 W CA -1.295 55.887 57.345 -0.271 0.000 1.275 49 W CB 0.033 29.347 29.460 -0.244 0.000 1.250 49 W HN -0.081 nan 8.180 nan 0.000 0.421 50 W N 0.000 121.317 121.300 0.028 0.000 2.388 50 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 50 W CA 0.000 57.257 57.345 -0.146 0.000 1.226 50 W CB 0.000 29.423 29.460 -0.062 0.000 1.126 50 W HN 0.000 nan 8.180 nan 0.000 0.535