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 2ab3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVYVCHFENC GRSFNDRRKL NRHKKIHTG 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 M HA 0.000 4.446 4.480 -0.056 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.520 32.600 -0.133 0.000 1.302 2 V N 1.466 121.292 119.914 -0.148 0.000 2.649 2 V HA 0.034 4.338 4.120 0.105 -0.122 0.292 2 V C -0.514 175.437 176.094 -0.239 0.000 1.055 2 V CA -0.127 62.137 62.300 -0.059 0.000 1.023 2 V CB 0.581 32.375 31.823 -0.049 0.000 0.992 2 V HN 0.263 8.337 8.190 -0.194 0.000 0.480 3 Y N 5.285 125.646 120.300 0.101 0.000 2.581 3 Y HA 0.155 4.752 4.550 0.079 0.000 0.345 3 Y C -2.029 173.916 175.900 0.075 0.000 1.036 3 Y CA -1.017 57.145 58.100 0.104 0.000 1.042 3 Y CB 4.348 42.892 38.460 0.140 0.000 1.289 3 Y HN 0.514 9.022 8.280 0.380 0.000 0.471 4 V N 1.547 121.595 119.914 0.223 0.000 2.349 4 V HA 0.367 4.446 4.120 -0.067 0.000 0.284 4 V C -1.004 175.172 176.094 0.136 0.000 1.014 4 V CA -0.962 61.391 62.300 0.088 0.000 0.826 4 V CB 1.499 33.389 31.823 0.112 0.000 1.009 4 V HN 0.343 8.694 8.190 0.267 0.000 0.431 5 C N 11.480 130.787 119.300 0.012 0.000 3.506 5 C HA 0.069 4.703 4.460 0.290 0.000 0.578 5 C C 0.057 175.133 174.990 0.144 0.000 1.153 5 C CA -0.785 58.332 59.018 0.165 0.000 1.248 5 C CB -2.927 24.970 27.740 0.262 0.000 1.532 5 C HN 0.775 8.831 8.230 -0.289 0.000 0.646 6 H N 2.565 121.701 119.070 0.110 0.000 2.573 6 H HA -0.214 4.364 4.556 0.037 0.000 0.279 6 H C -0.999 174.402 175.328 0.123 0.000 1.066 6 H CA 0.807 56.903 56.048 0.080 0.000 1.179 6 H CB -0.198 29.590 29.762 0.044 0.000 1.303 6 H HN -0.334 8.035 8.280 0.294 0.088 0.626 7 F N -0.397 119.609 119.950 0.093 0.000 2.490 7 F HA -0.135 4.416 4.527 0.039 0.000 0.336 7 F C 0.533 176.317 175.800 -0.027 0.000 1.178 7 F CA -0.274 57.736 58.000 0.017 0.000 1.301 7 F CB 1.532 40.490 39.000 -0.068 0.000 1.175 7 F HN -0.467 7.935 8.300 0.405 0.141 0.593 8 E N 4.187 124.184 120.200 -0.339 0.000 2.385 8 E HA -0.194 4.090 4.350 -0.111 0.000 0.201 8 E C -1.098 175.484 176.600 -0.031 0.000 1.250 8 E CA 1.711 57.983 56.400 -0.213 0.000 1.104 8 E CB -1.859 27.619 29.700 -0.369 0.000 1.174 8 E HN 0.368 8.107 8.360 -1.034 0.000 0.461 9 N N -3.600 115.156 118.700 0.094 0.000 2.036 9 N HA -0.037 4.754 4.740 0.085 0.000 0.224 9 N C -1.286 174.331 175.510 0.178 0.000 1.381 9 N CA 0.825 53.945 53.050 0.118 0.000 0.746 9 N CB 1.483 40.039 38.487 0.114 0.000 1.213 9 N HN 0.032 8.341 8.380 0.127 0.148 0.524 10 C N -1.628 117.774 119.300 0.170 0.000 3.193 10 C HA 0.359 4.945 4.460 0.211 0.000 0.411 10 C C -0.386 174.621 174.990 0.028 0.000 1.682 10 C CA 0.841 59.976 59.018 0.196 0.000 2.131 10 C CB 1.778 29.769 27.740 0.418 0.000 2.471 10 C HN 0.135 8.441 8.230 0.127 0.000 0.546 11 G N 1.710 110.480 108.800 -0.050 0.000 2.258 11 G HA2 -0.408 3.275 3.960 -0.461 0.000 0.274 11 G HA3 -0.408 3.407 3.960 -0.241 0.000 0.274 11 G C -0.410 174.297 174.900 -0.321 0.000 1.021 11 G CA 0.975 45.911 45.100 -0.273 0.000 0.798 11 G HN -0.291 8.022 8.290 0.038 0.000 0.507 12 R N -0.809 119.510 120.500 -0.301 0.000 2.691 12 R HA 0.364 4.490 4.340 -0.356 0.000 0.259 12 R C -1.482 174.425 176.300 -0.656 0.000 1.048 12 R CA -1.794 54.022 56.100 -0.474 0.000 1.086 12 R CB 2.801 32.761 30.300 -0.567 0.000 1.166 12 R HN -0.476 7.656 8.270 -0.200 0.018 0.526 13 S N -1.309 113.957 115.700 -0.723 0.000 2.536 13 S HA 0.327 4.495 4.470 -0.503 0.000 0.287 13 S C -1.258 173.001 174.600 -0.569 0.000 1.101 13 S CA -0.920 56.951 58.200 -0.549 0.000 0.950 13 S CB 2.719 65.794 63.200 -0.209 0.000 1.056 13 S HN -0.032 7.915 8.310 -0.605 0.000 0.481 14 F N 1.132 121.105 119.950 0.039 0.000 2.579 14 F HA 0.210 4.742 4.527 0.009 0.000 0.325 14 F C -0.488 175.353 175.800 0.068 0.000 1.162 14 F CA -0.960 57.062 58.000 0.036 0.000 0.946 14 F CB 2.243 41.260 39.000 0.028 0.000 1.211 14 F HN 0.899 9.162 8.300 -0.062 0.000 0.447 15 N N 4.069 122.894 118.700 0.208 0.000 2.523 15 N HA -0.140 4.664 4.740 0.107 0.000 0.208 15 N C -0.855 174.735 175.510 0.134 0.000 1.313 15 N CA 0.485 53.612 53.050 0.129 0.000 0.853 15 N CB -0.337 38.197 38.487 0.079 0.000 1.090 15 N HN 0.530 9.028 8.380 0.197 0.000 0.463 16 D N -2.190 118.326 120.400 0.192 0.000 2.803 16 D HA 0.127 4.927 4.640 0.153 -0.068 0.218 16 D C -0.298 176.144 176.300 0.236 0.000 1.245 16 D CA -0.891 53.210 54.000 0.168 0.000 0.821 16 D CB 1.940 42.796 40.800 0.093 0.000 1.626 16 D HN -0.559 7.845 8.370 0.269 0.128 0.487 17 R N 4.494 125.148 120.500 0.256 0.000 2.081 17 R HA -0.390 4.038 4.340 0.146 0.000 0.235 17 R C 1.307 177.617 176.300 0.016 0.000 1.131 17 R CA 3.833 60.035 56.100 0.170 0.000 0.960 17 R CB 0.213 30.627 30.300 0.190 0.000 0.856 17 R HN 0.428 8.825 8.270 0.212 0.000 0.436 18 R N -1.095 119.415 120.500 0.016 0.000 2.096 18 R HA -0.260 4.051 4.340 -0.048 0.000 0.235 18 R C 2.249 178.500 176.300 -0.082 0.000 1.127 18 R CA 2.699 58.779 56.100 -0.034 0.000 0.968 18 R CB -0.938 29.349 30.300 -0.022 0.000 0.861 18 R HN 0.013 8.796 8.270 0.049 -0.483 0.440 19 K N -1.957 118.391 120.400 -0.087 0.000 2.155 19 K HA -0.240 3.925 4.320 -0.260 0.000 0.203 19 K C 2.426 178.783 176.600 -0.405 0.000 1.052 19 K CA 3.126 59.268 56.287 -0.241 0.000 0.948 19 K CB -0.494 31.887 32.500 -0.198 0.000 0.728 19 K HN -0.224 8.131 8.250 -0.018 -0.116 0.448 20 L N 0.082 121.227 121.223 -0.131 0.000 2.068 20 L HA -0.271 4.052 4.340 -0.028 0.000 0.204 20 L C 0.846 177.668 176.870 -0.079 0.000 1.076 20 L CA 3.377 58.218 54.840 0.002 0.000 0.753 20 L CB 0.161 42.341 42.059 0.201 0.000 0.910 20 L HN -0.323 7.815 8.230 -0.003 0.091 0.439 21 N N -0.491 118.133 118.700 -0.126 0.000 2.104 21 N HA -0.370 4.287 4.740 -0.138 0.000 0.190 21 N C 2.210 177.641 175.510 -0.132 0.000 1.024 21 N CA 3.410 56.381 53.050 -0.131 0.000 0.853 21 N CB -0.176 38.240 38.487 -0.120 0.000 1.008 21 N HN 0.461 8.657 8.380 -0.123 0.110 0.424 22 R N -2.960 117.457 120.500 -0.138 0.000 2.148 22 R HA -0.213 4.050 4.340 -0.129 0.000 0.227 22 R C 1.632 177.826 176.300 -0.176 0.000 1.103 22 R CA 2.325 58.340 56.100 -0.143 0.000 0.983 22 R CB -0.685 29.537 30.300 -0.131 0.000 0.874 22 R HN -0.196 7.990 8.270 -0.140 0.000 0.451 23 H N -0.669 118.219 119.070 -0.303 0.000 2.431 23 H HA 0.070 4.435 4.556 -0.317 0.000 0.295 23 H C 2.015 177.138 175.328 -0.340 0.000 1.038 23 H CA 2.440 58.281 56.048 -0.346 0.000 1.360 23 H CB 0.587 30.049 29.762 -0.500 0.000 1.433 23 H HN -0.739 7.297 8.280 -0.158 0.149 0.536 24 K N -0.567 119.636 120.400 -0.329 0.000 2.218 24 K HA -0.315 3.800 4.320 -0.342 0.000 0.205 24 K C 2.528 178.940 176.600 -0.313 0.000 1.046 24 K CA 2.492 58.603 56.287 -0.293 0.000 0.933 24 K CB -0.857 31.569 32.500 -0.124 0.000 0.728 24 K HN 0.567 8.621 8.250 -0.141 0.112 0.454 25 K N 0.448 120.683 120.400 -0.276 0.000 2.074 25 K HA -0.272 3.953 4.320 -0.158 0.000 0.209 25 K C 1.598 178.052 176.600 -0.244 0.000 1.048 25 K CA 3.138 59.297 56.287 -0.213 0.000 0.926 25 K CB -0.221 32.176 32.500 -0.171 0.000 0.713 25 K HN -0.732 7.341 8.250 -0.257 0.022 0.444 26 I N -3.273 117.060 120.570 -0.395 0.000 3.241 26 I HA -0.240 3.957 4.170 -0.205 -0.149 0.280 26 I C 0.556 176.525 176.117 -0.247 0.000 1.320 26 I CA 1.348 62.426 61.300 -0.370 0.000 1.413 26 I CB 0.106 37.810 38.000 -0.493 0.000 1.060 26 I HN -0.177 7.596 8.210 -0.526 0.121 0.500 27 H N -2.352 116.537 119.070 -0.301 0.000 2.923 27 H HA 0.372 4.786 4.556 -0.237 0.000 0.268 27 H C 0.205 175.384 175.328 -0.249 0.000 1.148 27 H CA -0.790 55.069 56.048 -0.315 0.000 1.146 27 H CB 0.457 29.905 29.762 -0.524 0.000 1.607 27 H HN -0.373 7.476 8.280 -0.368 0.210 0.566 28 T N 0.457 114.967 114.554 -0.075 0.000 2.964 28 T HA 0.056 4.377 4.350 -0.047 0.000 0.249 28 T C -0.187 174.488 174.700 -0.043 0.000 1.000 28 T CA 1.183 63.247 62.100 -0.060 0.000 0.992 28 T CB 2.490 71.315 68.868 -0.072 0.000 1.087 28 T HN 0.066 8.108 8.240 -0.109 0.132 0.489 29 G N 0.000 108.769 108.800 -0.052 0.000 0.000 29 G HA2 0.000 nan 3.960 nan 0.000 0.000 29 G HA3 0.000 3.938 3.960 -0.037 0.000 0.000 29 G CA 0.000 45.078 45.100 -0.037 0.000 0.000 29 G HN 0.000 8.243 8.290 -0.079 0.000 0.000