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 1epj_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSYPGcPSSY DGYcLNGGVc MHIESLDSYT cNcVIGYSGD RcQTRDLRWW DATA SEQUENCE ELR 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 N HA 0.000 4.759 4.740 0.032 0.000 0.220 1 N C 0.000 175.579 175.510 0.116 0.000 1.280 1 N CA 0.000 53.084 53.050 0.056 0.000 0.885 1 N CB 0.000 38.526 38.487 0.065 0.000 1.341 2 S N 0.557 116.308 115.700 0.084 0.000 2.702 2 S HA -0.102 4.378 4.470 0.018 0.000 0.314 2 S C -1.298 173.453 174.600 0.251 0.000 1.244 2 S CA 1.429 59.682 58.200 0.088 0.000 1.058 2 S CB 0.286 63.509 63.200 0.038 0.000 0.783 2 S HN 0.204 8.545 8.310 0.052 0.000 0.503 3 Y N 5.391 125.725 120.300 0.057 0.000 2.521 3 Y HA 0.076 4.664 4.550 0.062 0.000 0.332 3 Y C -2.576 173.410 175.900 0.144 0.000 1.121 3 Y CA -2.366 55.799 58.100 0.108 0.000 1.037 3 Y CB 2.914 41.467 38.460 0.155 0.000 1.330 3 Y HN -0.312 8.082 8.280 0.189 0.000 0.452 4 P HA 0.141 4.816 4.420 0.038 -0.232 0.267 4 P C -0.971 176.429 177.300 0.166 0.000 1.200 4 P CA -0.559 62.564 63.100 0.037 0.000 0.772 4 P CB 0.287 31.946 31.700 -0.068 0.000 0.855 5 G N -0.755 108.137 108.800 0.154 0.000 1.959 5 G HA2 -0.094 3.932 3.960 0.109 0.000 0.289 5 G HA3 -0.094 4.006 3.960 0.233 0.000 0.289 5 G C -2.847 172.163 174.900 0.183 0.000 1.705 5 G CA 0.349 45.554 45.100 0.176 0.000 0.913 5 G HN -0.445 7.911 8.290 0.110 0.000 0.686 6 c N 1.240 119.870 118.600 0.049 0.000 3.199 6 c HA 0.279 4.686 4.570 -0.272 0.000 0.392 6 c C -2.499 171.513 174.090 -0.130 0.000 1.050 6 c CA -2.184 54.083 56.329 -0.103 0.000 1.222 6 c CB 2.561 45.062 42.510 -0.016 0.000 1.595 6 c HN 0.023 8.272 8.230 0.031 0.000 0.560 7 P HA -0.025 4.290 4.420 -0.173 0.000 0.273 7 P C -0.609 176.671 177.300 -0.033 0.000 1.237 7 P CA 0.199 63.196 63.100 -0.172 0.000 0.813 7 P CB 0.449 32.026 31.700 -0.205 0.000 0.930 8 S N -1.712 113.961 115.700 -0.044 0.000 2.413 8 S HA -0.363 4.099 4.470 -0.013 0.000 0.237 8 S C -0.030 174.558 174.600 -0.021 0.000 1.044 8 S CA 2.291 60.477 58.200 -0.025 0.000 1.024 8 S CB -0.061 63.118 63.200 -0.034 0.000 0.829 8 S HN 0.143 8.416 8.310 -0.061 0.000 0.475 9 S N 1.475 117.141 115.700 -0.056 0.000 2.183 9 S HA -0.190 4.213 4.470 -0.111 0.000 0.189 9 S C -0.564 174.001 174.600 -0.058 0.000 1.420 9 S CA 0.965 59.084 58.200 -0.137 0.000 1.591 9 S CB 0.211 63.212 63.200 -0.333 0.000 0.525 9 S HN -0.569 7.678 8.310 -0.066 0.023 0.388 10 Y N -2.233 118.081 120.300 0.024 0.000 3.414 10 Y HA -0.262 4.407 4.550 0.198 0.000 0.214 10 Y C -0.530 175.414 175.900 0.074 0.000 1.153 10 Y CA 0.852 59.011 58.100 0.098 0.000 1.363 10 Y CB -1.237 37.268 38.460 0.076 0.000 1.370 10 Y HN 0.210 7.966 8.280 -0.874 0.000 0.605 11 D N -3.207 117.238 120.400 0.076 0.000 2.349 11 D HA -0.112 4.568 4.640 0.066 0.000 0.214 11 D C 0.157 176.478 176.300 0.036 0.000 1.063 11 D CA 0.475 54.506 54.000 0.051 0.000 0.847 11 D CB 0.299 41.107 40.800 0.013 0.000 0.933 11 D HN -0.083 8.249 8.370 -0.003 0.037 0.513 12 G N -1.627 107.204 108.800 0.051 0.000 4.887 12 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.220 12 G HA3 -0.165 3.798 3.960 0.006 0.000 0.220 12 G C -0.632 174.294 174.900 0.043 0.000 0.775 12 G CA 0.109 45.221 45.100 0.020 0.000 1.041 12 G HN -0.549 7.728 8.290 0.080 0.061 0.627 13 Y N -0.470 119.821 120.300 -0.016 0.000 2.274 13 Y HA -0.008 4.513 4.550 -0.049 0.000 0.290 13 Y C -0.909 175.001 175.900 0.017 0.000 1.145 13 Y CA 0.299 58.388 58.100 -0.019 0.000 1.203 13 Y CB -0.053 38.394 38.460 -0.021 0.000 0.984 13 Y HN -0.423 7.997 8.280 0.233 0.000 0.533 14 c N -0.057 118.185 118.600 -0.596 0.000 2.319 14 c HA 0.195 4.397 4.570 -0.615 0.000 0.335 14 c C 0.474 174.410 174.090 -0.258 0.000 1.274 14 c CA -1.412 54.540 56.329 -0.628 0.000 1.806 14 c CB 0.697 42.759 42.510 -0.746 0.000 2.329 14 c HN -0.486 7.495 8.230 -0.384 0.018 0.524 15 L N 2.708 123.832 121.223 -0.165 0.000 1.973 15 L HA -0.236 4.070 4.340 -0.057 0.000 0.208 15 L C 0.727 177.552 176.870 -0.075 0.000 1.073 15 L CA 1.930 56.725 54.840 -0.074 0.000 0.746 15 L CB -0.132 41.917 42.059 -0.016 0.000 0.891 15 L HN 0.190 8.321 8.230 -0.165 0.000 0.433 16 N N -1.167 117.482 118.700 -0.085 0.000 2.256 16 N HA -0.234 4.529 4.740 0.038 0.000 0.252 16 N C 0.752 176.153 175.510 -0.181 0.000 1.274 16 N CA 0.959 53.952 53.050 -0.096 0.000 0.872 16 N CB 0.159 38.475 38.487 -0.285 0.000 0.982 16 N HN -0.401 7.926 8.380 -0.088 0.000 0.445 17 G N -1.098 107.550 108.800 -0.252 0.000 2.519 17 G HA2 -0.094 3.758 3.960 -0.180 0.000 0.161 17 G HA3 -0.094 3.718 3.960 -0.247 0.000 0.161 17 G C -0.773 173.998 174.900 -0.216 0.000 1.671 17 G CA 0.172 45.137 45.100 -0.225 0.000 1.028 17 G HN 0.127 8.222 8.290 -0.325 0.000 0.486 18 G N -1.647 107.038 108.800 -0.191 0.000 2.873 18 G HA2 -0.101 3.994 3.960 -0.157 0.000 0.507 18 G HA3 -0.101 3.766 3.960 -0.154 0.000 0.507 18 G C -1.377 173.471 174.900 -0.087 0.000 1.440 18 G CA -0.799 44.212 45.100 -0.148 0.000 1.016 18 G HN -0.268 7.908 8.290 -0.190 0.000 0.615 19 V N 4.175 124.049 119.914 -0.067 0.000 2.294 19 V HA 0.215 4.307 4.120 -0.047 0.000 0.272 19 V C 0.171 176.255 176.094 -0.016 0.000 1.027 19 V CA -2.404 59.868 62.300 -0.046 0.000 0.823 19 V CB 0.245 32.035 31.823 -0.054 0.000 1.030 19 V HN -0.203 8.011 8.190 -0.073 -0.068 0.457 20 c N 9.428 128.031 118.600 0.005 0.000 2.611 20 c HA 0.095 4.883 4.570 0.032 -0.199 0.416 20 c C -0.556 173.545 174.090 0.018 0.000 1.366 20 c CA -0.169 56.175 56.329 0.026 0.000 1.761 20 c CB -0.765 41.777 42.510 0.053 0.000 2.619 20 c HN 0.651 8.882 8.230 0.002 0.000 0.606 21 M N 4.293 123.902 119.600 0.015 0.000 2.813 21 M HA 0.432 5.169 4.480 0.109 -0.191 0.270 21 M C -0.632 175.727 176.300 0.098 0.000 1.267 21 M CA -0.527 54.805 55.300 0.053 0.000 0.822 21 M CB 3.819 36.411 32.600 -0.014 0.000 1.671 21 M HN 0.387 8.665 8.290 -0.020 0.000 0.468 22 H N -2.081 117.011 119.070 0.037 0.000 3.255 22 H HA 0.470 5.152 4.556 -0.046 -0.154 0.256 22 H C 0.205 175.453 175.328 -0.134 0.000 1.049 22 H CA -1.145 54.893 56.048 -0.017 0.000 1.202 22 H CB 3.053 32.883 29.762 0.113 0.000 1.497 22 H HN -0.076 8.268 8.280 0.108 0.000 0.503 23 I N -2.187 117.832 120.570 -0.918 0.000 8.880 23 I HA -0.405 3.459 4.170 -0.510 0.000 0.126 23 I C -1.128 174.600 176.117 -0.649 0.000 1.837 23 I CA 0.627 61.534 61.300 -0.654 0.000 2.080 23 I CB 0.238 38.042 38.000 -0.325 0.000 3.865 23 I HN -0.161 7.604 8.210 -0.740 0.000 0.182 24 E N 7.079 127.068 120.200 -0.351 0.000 2.070 24 E HA -0.260 4.141 4.350 0.086 0.000 0.249 24 E C -1.181 175.380 176.600 -0.066 0.000 1.247 24 E CA 1.032 57.382 56.400 -0.083 0.000 1.009 24 E CB -0.574 29.101 29.700 -0.042 0.000 1.093 24 E HN 0.222 8.407 8.360 -0.292 0.000 0.443 25 S N 2.659 118.337 115.700 -0.036 0.000 2.587 25 S HA 0.148 4.593 4.470 -0.041 0.000 0.269 25 S C -0.296 174.280 174.600 -0.040 0.000 1.154 25 S CA -1.293 56.873 58.200 -0.057 0.000 0.824 25 S CB 1.377 64.506 63.200 -0.117 0.000 1.118 25 S HN -0.033 8.293 8.310 0.043 0.010 0.462 26 L N 0.747 121.944 121.223 -0.042 0.000 2.450 26 L HA -0.235 4.103 4.340 -0.003 0.000 0.224 26 L C -0.662 176.173 176.870 -0.059 0.000 1.149 26 L CA 2.036 56.860 54.840 -0.027 0.000 0.816 26 L CB 0.008 42.056 42.059 -0.018 0.000 0.932 26 L HN 0.610 8.814 8.230 -0.043 0.000 0.449 27 D N -5.733 114.572 120.400 -0.159 0.000 4.025 27 D HA 0.046 4.486 4.640 -0.332 0.000 0.167 27 D C -2.004 173.878 176.300 -0.697 0.000 1.615 27 D CA -0.502 53.292 54.000 -0.343 0.000 1.307 27 D CB 1.726 42.434 40.800 -0.153 0.000 1.894 27 D HN -0.424 7.784 8.370 -0.152 0.070 0.459 28 S N -1.879 113.508 115.700 -0.523 0.000 3.314 28 S HA -0.319 3.988 4.470 -0.272 0.000 0.833 28 S C -2.099 172.053 174.600 -0.746 0.000 1.013 28 S CA 1.442 59.366 58.200 -0.461 0.000 1.246 28 S CB -0.190 62.821 63.200 -0.314 0.000 1.104 28 S HN 0.191 8.315 8.310 -0.311 0.000 0.378 29 Y N 3.315 123.491 120.300 -0.206 0.000 2.315 29 Y HA 0.498 5.035 4.550 -0.349 -0.196 0.324 29 Y C -1.154 174.294 175.900 -0.753 0.000 1.062 29 Y CA -1.247 56.555 58.100 -0.497 0.000 1.159 29 Y CB 3.087 41.160 38.460 -0.645 0.000 1.145 29 Y HN 0.299 8.468 8.280 -0.185 0.000 0.442 30 T N 1.742 116.097 114.554 -0.332 0.000 2.739 30 T HA 0.355 4.665 4.350 -0.067 0.000 0.303 30 T C -2.714 172.022 174.700 0.061 0.000 1.389 30 T CA -1.598 60.453 62.100 -0.082 0.000 1.001 30 T CB 2.801 71.696 68.868 0.045 0.000 1.436 30 T HN -0.060 8.058 8.240 -0.203 0.000 0.500 31 c N 2.142 120.889 118.600 0.246 0.000 2.251 31 c HA 0.464 5.230 4.570 0.046 -0.168 0.323 31 c C -0.916 173.184 174.090 0.015 0.000 1.241 31 c CA -3.743 52.638 56.329 0.087 0.000 1.601 31 c CB -0.025 42.510 42.510 0.042 0.000 2.251 31 c HN 0.550 9.103 8.230 0.540 0.000 0.488 32 N N 5.910 124.602 118.700 -0.014 0.000 2.412 32 N HA -0.141 4.590 4.740 -0.015 0.000 0.258 32 N C 0.528 175.993 175.510 -0.075 0.000 1.236 32 N CA 1.115 54.145 53.050 -0.032 0.000 0.882 32 N CB 1.037 39.503 38.487 -0.035 0.000 1.066 32 N HN 0.056 8.338 8.380 -0.014 0.090 0.465 33 c N 3.327 121.881 118.600 -0.077 0.000 2.866 33 c HA 0.111 4.552 4.570 -0.214 0.000 0.228 33 c C 0.174 174.170 174.090 -0.157 0.000 2.076 33 c CA 1.381 57.622 56.329 -0.147 0.000 1.689 33 c CB 0.087 42.539 42.510 -0.098 0.000 1.894 33 c HN 0.279 8.483 8.230 -0.042 0.000 0.584 34 V N -4.843 114.967 119.914 -0.174 0.000 3.076 34 V HA 0.365 4.456 4.120 -0.048 0.000 0.311 34 V C -0.709 175.468 176.094 0.139 0.000 1.346 34 V CA -2.177 60.090 62.300 -0.054 0.000 1.056 34 V CB 2.035 33.781 31.823 -0.127 0.000 1.093 34 V HN -0.362 7.703 8.190 -0.207 0.000 0.468 35 I N 1.889 122.546 120.570 0.144 0.000 2.347 35 I HA -0.145 4.110 4.170 0.142 0.000 0.294 35 I C -0.298 175.843 176.117 0.040 0.000 1.090 35 I CA 0.934 62.297 61.300 0.106 0.000 1.314 35 I CB -0.979 37.020 38.000 -0.003 0.000 1.423 35 I HN 0.223 8.492 8.210 0.097 0.000 0.503 36 G N 4.967 113.908 108.800 0.235 0.000 2.336 36 G HA2 -0.187 4.358 3.960 0.976 0.000 0.194 36 G HA3 -0.187 3.431 3.960 -0.570 0.000 0.194 36 G C -1.390 173.759 174.900 0.415 0.000 0.999 36 G CA -0.292 45.008 45.100 0.332 0.000 0.669 36 G HN 0.107 8.581 8.290 0.306 0.000 0.482 37 Y N -2.715 117.682 120.300 0.162 0.000 2.581 37 Y HA 0.697 5.340 4.550 0.155 0.000 0.337 37 Y C -2.847 173.109 175.900 0.093 0.000 1.108 37 Y CA -3.288 54.896 58.100 0.140 0.000 1.033 37 Y CB 1.646 40.192 38.460 0.143 0.000 1.318 37 Y HN -0.676 8.015 8.280 0.788 0.061 0.459 38 S N -0.537 115.313 115.700 0.250 0.000 2.873 38 S HA 0.456 4.962 4.470 0.059 0.000 0.303 38 S C -0.491 174.167 174.600 0.095 0.000 1.222 38 S CA -1.190 57.080 58.200 0.116 0.000 0.923 38 S CB 2.398 65.660 63.200 0.103 0.000 1.286 38 S HN -0.102 8.374 8.310 0.276 0.000 0.571 39 G N 0.198 109.039 108.800 0.069 0.000 2.541 39 G HA2 -0.197 3.798 3.960 0.059 0.000 0.208 39 G HA3 -0.197 3.804 3.960 0.069 0.000 0.208 39 G C -0.440 174.494 174.900 0.057 0.000 1.191 39 G CA 0.051 45.189 45.100 0.063 0.000 1.217 39 G HN 0.133 8.459 8.290 0.060 0.000 0.566 40 D N 2.861 123.299 120.400 0.062 0.000 2.194 40 D HA -0.105 4.582 4.640 0.079 0.000 0.204 40 D C -0.330 176.020 176.300 0.083 0.000 0.964 40 D CA 1.428 55.475 54.000 0.079 0.000 0.846 40 D CB 0.363 41.214 40.800 0.085 0.000 0.962 40 D HN 0.334 8.741 8.370 0.062 0.000 0.490 41 R N -4.580 115.941 120.500 0.034 0.000 2.498 41 R HA 0.199 4.511 4.340 -0.047 0.000 0.196 41 R C -1.501 174.746 176.300 -0.089 0.000 1.269 41 R CA -0.407 55.664 56.100 -0.049 0.000 1.262 41 R CB -0.640 29.584 30.300 -0.127 0.000 1.415 41 R HN -0.481 7.795 8.270 0.038 0.018 0.784 42 c N -4.887 113.691 118.600 -0.037 0.000 4.320 42 c HA -0.250 4.494 4.570 0.115 -0.105 0.281 42 c C 0.421 174.588 174.090 0.127 0.000 1.432 42 c CA -0.447 55.886 56.329 0.007 0.000 1.884 42 c CB -3.662 38.617 42.510 -0.384 0.000 1.378 42 c HN -0.012 8.152 8.230 -0.000 0.066 0.771 43 Q N -0.694 119.152 119.800 0.076 0.000 2.197 43 Q HA -0.311 4.086 4.340 0.096 0.000 0.207 43 Q C 1.180 177.262 176.000 0.136 0.000 0.984 43 Q CA 2.667 58.527 55.803 0.095 0.000 0.869 43 Q CB -0.006 28.773 28.738 0.067 0.000 0.906 43 Q HN 0.128 8.431 8.270 0.043 -0.008 0.426 44 T N 3.221 117.860 114.554 0.141 0.000 4.104 44 T HA -0.053 4.363 4.350 0.109 0.000 0.285 44 T C -1.689 173.141 174.700 0.216 0.000 1.346 44 T CA 0.276 62.460 62.100 0.140 0.000 1.158 44 T CB -2.053 66.884 68.868 0.115 0.000 1.290 44 T HN -0.585 7.714 8.240 0.125 0.016 0.975 45 R N 3.836 124.473 120.500 0.228 0.000 2.216 45 R HA -0.079 4.482 4.340 0.367 0.000 0.332 45 R C -0.213 176.110 176.300 0.038 0.000 1.056 45 R CA 0.068 56.310 56.100 0.236 0.000 0.901 45 R CB 0.350 30.830 30.300 0.300 0.000 1.039 45 R HN 0.348 8.670 8.270 0.181 0.057 0.456 46 D N 10.162 130.542 120.400 -0.034 0.000 2.841 46 D HA -0.031 4.592 4.640 -0.029 0.000 0.244 46 D C -0.846 175.394 176.300 -0.100 0.000 1.228 46 D CA 0.765 54.749 54.000 -0.026 0.000 0.872 46 D CB -1.292 39.533 40.800 0.042 0.000 1.082 46 D HN 0.362 8.687 8.370 -0.076 0.000 0.457 47 L N -2.475 118.671 121.223 -0.129 0.000 0.682 47 L HA -0.521 3.768 4.340 -0.085 0.000 0.356 47 L C -0.410 176.214 176.870 -0.410 0.000 1.072 47 L CA 0.908 55.649 54.840 -0.164 0.000 1.223 47 L CB 0.309 42.300 42.059 -0.113 0.000 0.117 47 L HN -0.353 7.678 8.230 -0.070 0.157 0.110 48 R N 0.494 120.759 120.500 -0.392 0.000 2.976 48 R HA -0.268 3.145 4.340 -1.545 0.000 0.354 48 R C -0.955 174.870 176.300 -0.792 0.000 0.794 48 R CA 1.162 56.801 56.100 -0.768 0.000 1.085 48 R CB -0.849 29.323 30.300 -0.212 0.000 0.896 48 R HN 0.188 8.350 8.270 -0.181 0.000 0.393 49 W N 4.945 125.127 121.300 -1.863 0.000 2.055 49 W HA 0.080 4.419 4.660 -0.536 0.000 0.291 49 W C -2.610 173.451 176.519 -0.764 0.000 1.037 49 W CA -1.450 55.304 57.345 -0.985 0.000 1.061 49 W CB -0.098 28.942 29.460 -0.700 0.000 0.994 49 W HN -0.001 5.992 8.180 -3.644 0.000 0.273 50 W N 1.252 122.502 121.300 -0.083 0.000 4.475 50 W HA -0.123 4.408 4.660 -0.215 0.000 0.300 50 W C -1.323 175.120 176.519 -0.126 0.000 3.472 50 W CA -0.311 56.868 57.345 -0.278 0.000 1.142 50 W CB -0.978 28.123 29.460 -0.599 0.000 2.111 50 W HN -0.257 8.115 8.180 0.320 0.000 0.351 51 E N 2.753 123.042 120.200 0.148 0.000 2.151 51 E HA 0.255 4.569 4.350 -0.060 0.000 0.275 51 E C -0.542 175.798 176.600 -0.433 0.000 0.936 51 E CA -0.973 55.248 56.400 -0.298 0.000 0.777 51 E CB 0.643 29.996 29.700 -0.578 0.000 1.108 51 E HN -0.119 7.999 8.360 -0.403 0.000 0.401 52 L N 2.908 124.094 121.223 -0.061 0.000 2.200 52 L HA 0.035 4.438 4.340 0.105 0.000 0.200 52 L C 0.749 177.569 176.870 -0.084 0.000 1.072 52 L CA 1.090 55.941 54.840 0.018 0.000 0.787 52 L CB 0.589 42.711 42.059 0.105 0.000 0.957 52 L HN 0.284 8.512 8.230 -0.003 0.000 0.459 53 R N 0.000 120.450 120.500 -0.083 0.000 0.000 53 R HA 0.000 4.292 4.340 -0.080 0.000 0.000 53 R CA 0.000 56.051 56.100 -0.081 0.000 0.000 53 R CB 0.000 30.275 30.300 -0.041 0.000 0.000 53 R HN 0.000 8.233 8.270 -0.062 0.000 0.000