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 4mon_1_B DATA FIRST_RESID 1 DATA SEQUENCE GEWEIIDIGP FTQNLGKFAV DEENKIGQYG RLTFNKVIRP CMKKTIYENE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 175.055 174.900 0.258 0.000 0.946 1 G CA 0.000 45.239 45.100 0.232 0.000 0.502 2 E N -0.371 119.948 120.200 0.198 0.000 2.244 2 E HA 0.599 4.950 4.350 0.000 0.000 0.266 2 E C -1.554 175.022 176.600 -0.040 0.000 0.914 2 E CA -0.533 55.971 56.400 0.173 0.000 0.794 2 E CB 2.343 32.141 29.700 0.163 0.000 1.210 2 E HN 0.294 nan 8.360 nan 0.000 0.414 3 W N 0.543 121.877 121.300 0.057 0.000 3.031 3 W HA 0.362 5.022 4.660 0.000 0.000 0.337 3 W C -0.233 176.305 176.519 0.031 0.000 1.187 3 W CA -0.562 56.806 57.345 0.039 0.000 1.166 3 W CB 1.283 30.765 29.460 0.037 0.000 1.437 3 W HN 0.384 nan 8.180 nan 0.000 0.551 4 E N 0.624 120.978 120.200 0.256 0.000 2.407 4 E HA 0.598 4.949 4.350 0.000 0.000 0.279 4 E C -1.500 175.185 176.600 0.142 0.000 1.012 4 E CA -1.064 55.431 56.400 0.159 0.000 0.800 4 E CB 2.119 31.877 29.700 0.097 0.000 1.276 4 E HN 0.312 nan 8.360 nan 0.000 0.452 5 I N 2.656 123.289 120.570 0.105 0.000 2.328 5 I HA 0.348 4.518 4.170 0.000 0.000 0.287 5 I C 0.071 176.234 176.117 0.077 0.000 1.012 5 I CA -0.824 60.529 61.300 0.089 0.000 1.195 5 I CB 0.264 38.305 38.000 0.069 0.000 1.350 5 I HN 0.482 nan 8.210 nan 0.000 0.464 6 I N 1.461 122.083 120.570 0.086 0.000 2.676 6 I HA 0.555 4.726 4.170 0.000 0.000 0.309 6 I C 0.103 176.272 176.117 0.087 0.000 0.990 6 I CA -0.704 60.648 61.300 0.086 0.000 1.168 6 I CB 1.191 39.259 38.000 0.112 0.000 1.343 6 I HN 0.306 nan 8.210 nan 0.000 0.482 7 D N 2.541 122.990 120.400 0.081 0.000 2.378 7 D HA 0.118 4.758 4.640 0.000 0.000 0.238 7 D C 0.206 176.561 176.300 0.093 0.000 1.180 7 D CA 0.030 54.074 54.000 0.074 0.000 0.895 7 D CB 0.871 41.707 40.800 0.061 0.000 1.192 7 D HN 0.436 nan 8.370 nan 0.000 0.438 8 I N 2.606 123.220 120.570 0.074 0.000 3.764 8 I HA 0.240 4.411 4.170 0.000 0.000 0.336 8 I C 0.944 177.106 176.117 0.075 0.000 1.465 8 I CA 0.158 61.501 61.300 0.072 0.000 1.221 8 I CB -0.691 37.341 38.000 0.054 0.000 1.348 8 I HN 0.238 nan 8.210 nan 0.000 0.432 9 G N 1.438 110.294 108.800 0.093 0.000 2.642 9 G HA2 0.427 4.387 3.960 0.000 0.000 0.291 9 G HA3 0.427 4.387 3.960 0.000 0.000 0.291 9 G C -1.618 173.343 174.900 0.100 0.000 1.345 9 G CA -0.765 44.388 45.100 0.089 0.000 1.043 9 G HN 0.081 nan 8.290 nan 0.000 0.528 10 P HA -0.246 nan 4.420 nan 0.000 0.220 10 P C 1.542 178.899 177.300 0.094 0.000 1.155 10 P CA 1.335 64.484 63.100 0.081 0.000 0.880 10 P CB -0.039 31.707 31.700 0.076 0.000 0.790 11 F N -0.308 119.638 119.950 -0.006 0.000 2.502 11 F HA -0.063 4.464 4.527 0.000 0.000 0.298 11 F C 1.508 177.295 175.800 -0.022 0.000 1.111 11 F CA 1.261 59.247 58.000 -0.024 0.000 1.445 11 F CB -0.631 38.352 39.000 -0.028 0.000 1.081 11 F HN -0.161 nan 8.300 nan 0.000 0.558 12 T N -0.198 114.306 114.554 -0.082 0.000 3.054 12 T HA -0.029 4.321 4.350 0.000 0.000 0.259 12 T C 1.597 176.230 174.700 -0.112 0.000 1.092 12 T CA 0.552 62.558 62.100 -0.156 0.000 1.121 12 T CB -0.003 68.889 68.868 0.040 0.000 0.912 12 T HN 0.299 nan 8.240 nan 0.000 0.489 13 Q N 0.964 120.737 119.800 -0.045 0.000 2.425 13 Q HA 0.203 4.543 4.340 0.000 0.000 0.204 13 Q C 1.333 177.209 176.000 -0.208 0.000 0.933 13 Q CA 0.350 56.160 55.803 0.010 0.000 0.939 13 Q CB -0.151 28.668 28.738 0.136 0.000 1.044 13 Q HN 0.655 nan 8.270 nan 0.000 0.513 14 N N 0.283 118.846 118.700 -0.228 0.000 2.290 14 N HA 0.042 4.782 4.740 0.000 0.000 0.179 14 N C 1.754 177.102 175.510 -0.270 0.000 1.016 14 N CA 0.206 53.108 53.050 -0.248 0.000 0.871 14 N CB 0.207 38.565 38.487 -0.215 0.000 0.987 14 N HN 0.098 nan 8.380 nan 0.000 0.431 15 L N 0.596 121.615 121.223 -0.340 0.000 2.191 15 L HA -0.060 4.281 4.340 0.000 0.000 0.212 15 L C 2.425 179.233 176.870 -0.103 0.000 1.103 15 L CA 0.916 55.594 54.840 -0.269 0.000 0.769 15 L CB -0.447 41.405 42.059 -0.345 0.000 0.908 15 L HN 0.276 nan 8.230 nan 0.000 0.438 16 G N -0.274 108.421 108.800 -0.175 0.000 2.411 16 G HA2 -0.235 3.725 3.960 0.000 0.000 0.213 16 G HA3 -0.235 3.725 3.960 0.000 0.000 0.213 16 G C 1.623 176.166 174.900 -0.595 0.000 1.166 16 G CA 0.492 45.519 45.100 -0.123 0.000 0.802 16 G HN 0.165 nan 8.290 nan 0.000 0.533 17 K N 0.260 119.996 120.400 -1.106 0.000 2.097 17 K HA -0.022 4.298 4.320 0.000 0.000 0.205 17 K C 2.003 178.425 176.600 -0.297 0.000 1.050 17 K CA 1.071 56.810 56.287 -0.914 0.000 0.938 17 K CB -0.580 31.508 32.500 -0.687 0.000 0.718 17 K HN 0.252 nan 8.250 nan 0.000 0.442 18 F N 0.739 120.499 119.950 -0.316 0.000 2.075 18 F HA -0.132 4.395 4.527 0.000 0.000 0.297 18 F C 1.863 177.587 175.800 -0.126 0.000 1.113 18 F CA 1.701 59.593 58.000 -0.181 0.000 1.218 18 F CB -0.841 38.062 39.000 -0.160 0.000 0.984 18 F HN 0.084 nan 8.300 nan 0.000 0.472 19 A N 0.744 123.555 122.820 -0.014 0.000 1.863 19 A HA -0.261 4.059 4.320 0.000 0.000 0.218 19 A C 2.332 179.813 177.584 -0.172 0.000 1.233 19 A CA 2.871 54.844 52.037 -0.108 0.000 0.655 19 A CB -1.627 17.397 19.000 0.041 0.000 0.839 19 A HN 0.341 nan 8.150 nan 0.000 0.454 20 V N 0.582 120.458 119.914 -0.062 0.000 2.317 20 V HA -0.343 3.778 4.120 0.000 0.000 0.251 20 V C 2.272 178.321 176.094 -0.076 0.000 1.065 20 V CA 2.670 64.959 62.300 -0.019 0.000 1.049 20 V CB -0.978 30.909 31.823 0.107 0.000 0.651 20 V HN 0.587 nan 8.190 nan 0.000 0.450 21 D N -0.593 119.725 120.400 -0.136 0.000 2.117 21 D HA -0.136 4.504 4.640 0.000 0.000 0.197 21 D C 2.276 178.466 176.300 -0.184 0.000 0.987 21 D CA 1.096 55.011 54.000 -0.141 0.000 0.829 21 D CB -0.246 40.461 40.800 -0.155 0.000 0.961 21 D HN 0.500 nan 8.370 nan 0.000 0.460 22 E N 0.216 120.222 120.200 -0.323 0.000 2.204 22 E HA -0.165 4.185 4.350 0.000 0.000 0.194 22 E C 1.564 178.067 176.600 -0.162 0.000 0.989 22 E CA 0.624 56.840 56.400 -0.307 0.000 0.824 22 E CB 0.066 29.443 29.700 -0.539 0.000 0.756 22 E HN 0.352 nan 8.360 nan 0.000 0.477 23 E N 0.592 120.722 120.200 -0.117 0.000 2.474 23 E HA 0.001 4.351 4.350 0.000 0.000 0.195 23 E C 1.324 177.927 176.600 0.005 0.000 1.039 23 E CA 0.129 56.511 56.400 -0.030 0.000 0.881 23 E CB 0.123 29.820 29.700 -0.006 0.000 0.970 23 E HN -0.024 nan 8.360 nan 0.000 0.486 24 N N 0.383 119.070 118.700 -0.021 0.000 2.415 24 N HA -0.041 4.699 4.740 0.000 0.000 0.176 24 N C 1.145 176.651 175.510 -0.007 0.000 1.042 24 N CA 0.530 53.579 53.050 -0.002 0.000 0.902 24 N CB 0.152 38.632 38.487 -0.012 0.000 0.986 24 N HN 0.182 nan 8.380 nan 0.000 0.447 25 K N 0.078 120.464 120.400 -0.024 0.000 2.400 25 K HA 0.186 4.506 4.320 0.000 0.000 0.194 25 K C 1.433 178.022 176.600 -0.018 0.000 1.033 25 K CA 0.258 56.529 56.287 -0.027 0.000 1.021 25 K CB 0.466 32.937 32.500 -0.049 0.000 0.808 25 K HN 0.063 nan 8.250 nan 0.000 0.505 26 I N -0.786 119.780 120.570 -0.006 0.000 4.312 26 I HA 0.107 4.277 4.170 0.000 0.000 0.324 26 I C 0.548 176.670 176.117 0.008 0.000 1.298 26 I CA 0.264 61.566 61.300 0.002 0.000 1.231 26 I CB 0.769 38.777 38.000 0.012 0.000 1.152 26 I HN 0.239 nan 8.210 nan 0.000 0.421 27 G N 2.446 111.263 108.800 0.028 0.000 2.467 27 G HA2 -0.325 3.635 3.960 0.000 0.000 0.302 27 G HA3 -0.325 3.635 3.960 0.000 0.000 0.302 27 G C 0.852 175.746 174.900 -0.009 0.000 0.930 27 G CA 0.606 45.728 45.100 0.038 0.000 1.008 27 G HN 0.496 nan 8.290 nan 0.000 0.512 28 Q N -1.689 118.091 119.800 -0.033 0.000 2.364 28 Q HA -0.093 4.247 4.340 0.000 0.000 0.209 28 Q C 1.025 176.668 176.000 -0.595 0.000 0.977 28 Q CA 1.209 56.825 55.803 -0.310 0.000 0.885 28 Q CB 0.087 28.566 28.738 -0.431 0.000 0.941 28 Q HN 0.900 nan 8.270 nan 0.000 0.464 29 Y N -1.452 118.844 120.300 -0.006 0.000 2.612 29 Y HA 0.305 4.855 4.550 0.000 0.000 0.250 29 Y C 1.223 177.120 175.900 -0.004 0.000 1.175 29 Y CA 0.136 58.233 58.100 -0.004 0.000 1.205 29 Y CB 0.895 39.355 38.460 -0.001 0.000 1.201 29 Y HN 0.128 nan 8.280 nan 0.000 0.532 30 G N 1.499 110.345 108.800 0.076 0.000 2.496 30 G HA2 -0.222 3.738 3.960 0.000 0.000 0.243 30 G HA3 -0.222 3.738 3.960 0.000 0.000 0.243 30 G C -0.284 174.647 174.900 0.053 0.000 1.176 30 G CA -0.757 44.372 45.100 0.048 0.000 0.940 30 G HN 0.176 nan 8.290 nan 0.000 0.573 31 R N 0.444 120.969 120.500 0.042 0.000 2.396 31 R HA 0.460 4.800 4.340 0.000 0.000 0.292 31 R C -0.222 176.101 176.300 0.038 0.000 1.240 31 R CA -0.416 55.704 56.100 0.034 0.000 1.270 31 R CB 0.448 30.760 30.300 0.021 0.000 1.108 31 R HN 0.397 nan 8.270 nan 0.000 0.573 32 L N 1.207 122.459 121.223 0.048 0.000 2.421 32 L HA 0.429 4.770 4.340 0.000 0.000 0.263 32 L C 1.014 177.913 176.870 0.049 0.000 1.122 32 L CA -0.418 54.449 54.840 0.045 0.000 0.804 32 L CB 1.137 43.225 42.059 0.047 0.000 1.150 32 L HN 0.402 nan 8.230 nan 0.000 0.457 33 T N -1.576 113.005 114.554 0.044 0.000 2.863 33 T HA 0.475 4.825 4.350 0.000 0.000 0.285 33 T C -0.551 174.199 174.700 0.084 0.000 1.009 33 T CA -0.591 61.549 62.100 0.068 0.000 0.989 33 T CB 1.098 69.994 68.868 0.047 0.000 1.004 33 T HN 0.259 nan 8.240 nan 0.000 0.455 34 F N 3.398 123.340 119.950 -0.014 0.000 2.538 34 F HA 0.307 4.834 4.527 0.000 0.000 0.371 34 F C 1.139 176.932 175.800 -0.011 0.000 1.087 34 F CA -0.286 57.705 58.000 -0.015 0.000 1.250 34 F CB 0.355 39.347 39.000 -0.012 0.000 1.110 34 F HN 0.745 nan 8.300 nan 0.000 0.570 35 N N 3.686 121.900 118.700 -0.809 0.000 2.418 35 N HA 0.095 4.835 4.740 0.000 0.000 0.199 35 N C -0.511 174.543 175.510 -0.759 0.000 1.044 35 N CA 0.633 53.342 53.050 -0.569 0.000 0.943 35 N CB 0.404 38.677 38.487 -0.356 0.000 1.154 35 N HN 0.696 nan 8.380 nan 0.000 0.467 36 K N -1.042 118.762 120.400 -0.992 0.000 3.073 36 K HA 0.256 4.576 4.320 0.000 0.000 0.300 36 K C -1.906 174.498 176.600 -0.326 0.000 1.082 36 K CA -0.732 55.222 56.287 -0.557 0.000 0.803 36 K CB 1.013 33.393 32.500 -0.200 0.000 1.488 36 K HN -0.227 nan 8.250 nan 0.000 0.372 37 V N 1.602 121.496 119.914 -0.032 0.000 2.581 37 V HA 0.501 4.621 4.120 0.000 0.000 0.303 37 V C -0.159 175.939 176.094 0.006 0.000 1.041 37 V CA -0.733 61.581 62.300 0.023 0.000 0.907 37 V CB 1.198 33.093 31.823 0.121 0.000 0.994 37 V HN 0.694 nan 8.190 nan 0.000 0.442 38 I N 2.555 123.124 120.570 -0.001 0.000 3.474 38 I HA 0.789 4.959 4.170 0.000 0.000 0.294 38 I C 0.028 176.155 176.117 0.017 0.000 1.185 38 I CA -1.269 60.032 61.300 0.000 0.000 1.003 38 I CB 0.805 38.797 38.000 -0.013 0.000 1.327 38 I HN 0.518 nan 8.210 nan 0.000 0.541 39 R N 0.406 120.916 120.500 0.017 0.000 2.875 39 R HA 0.741 5.081 4.340 0.000 0.000 0.251 39 R C -2.309 174.004 176.300 0.021 0.000 1.123 39 R CA -1.442 54.673 56.100 0.025 0.000 1.064 39 R CB -0.118 30.198 30.300 0.026 0.000 1.205 39 R HN 0.642 nan 8.270 nan 0.000 0.503 40 P HA 0.218 nan 4.420 nan 0.000 0.286 40 P C -0.917 176.412 177.300 0.050 0.000 1.261 40 P CA -0.554 62.568 63.100 0.037 0.000 0.821 40 P CB 1.199 32.920 31.700 0.036 0.000 1.013 41 C N 4.665 124.001 119.300 0.060 0.000 2.350 41 C HA 0.648 5.108 4.460 0.000 0.000 0.348 41 C C -0.002 175.043 174.990 0.091 0.000 1.260 41 C CA -0.509 58.551 59.018 0.071 0.000 1.966 41 C CB -0.777 27.005 27.740 0.070 0.000 2.380 41 C HN 0.519 nan 8.230 nan 0.000 0.535 42 M N 4.676 124.341 119.600 0.108 0.000 2.724 42 M HA 0.535 5.016 4.480 0.000 0.000 0.310 42 M C -0.693 175.691 176.300 0.139 0.000 1.217 42 M CA -0.422 54.969 55.300 0.151 0.000 0.894 42 M CB 1.892 34.624 32.600 0.220 0.000 1.719 42 M HN 0.733 nan 8.290 nan 0.000 0.479 43 K N 1.815 122.300 120.400 0.142 0.000 2.565 43 K HA 0.371 4.692 4.320 0.000 0.000 0.249 43 K C -1.557 175.003 176.600 -0.066 0.000 0.958 43 K CA -0.491 55.824 56.287 0.047 0.000 0.806 43 K CB 2.545 35.072 32.500 0.045 0.000 1.194 43 K HN 0.722 nan 8.250 nan 0.000 0.434 44 K N 2.322 122.569 120.400 -0.256 0.000 2.156 44 K HA 0.280 4.600 4.320 0.000 0.000 0.271 44 K C -1.086 175.265 176.600 -0.415 0.000 0.995 44 K CA -0.285 55.630 56.287 -0.619 0.000 0.890 44 K CB 1.530 33.493 32.500 -0.895 0.000 1.073 44 K HN 0.470 nan 8.250 nan 0.000 0.454 45 T N 5.091 119.384 114.554 -0.435 0.000 2.756 45 T HA 0.398 4.748 4.350 0.000 0.000 0.290 45 T C -0.168 174.255 174.700 -0.462 0.000 0.985 45 T CA -0.528 61.324 62.100 -0.412 0.000 0.955 45 T CB 0.202 68.812 68.868 -0.430 0.000 0.930 45 T HN 0.437 nan 8.240 nan 0.000 0.451 46 I N 3.772 124.102 120.570 -0.401 0.000 2.498 46 I HA 0.570 4.740 4.170 0.000 0.000 0.301 46 I C -0.990 174.973 176.117 -0.256 0.000 0.984 46 I CA -0.931 60.238 61.300 -0.218 0.000 1.204 46 I CB 1.103 39.026 38.000 -0.127 0.000 1.362 46 I HN 0.544 nan 8.210 nan 0.000 0.471 47 Y N 2.379 122.645 120.300 -0.057 0.000 2.544 47 Y HA 0.648 5.198 4.550 0.000 0.000 0.342 47 Y C -0.544 175.341 175.900 -0.025 0.000 1.062 47 Y CA -1.449 56.628 58.100 -0.038 0.000 1.023 47 Y CB 1.577 40.018 38.460 -0.032 0.000 1.308 47 Y HN 0.504 nan 8.280 nan 0.000 0.457 48 E N 1.400 121.687 120.200 0.145 0.000 2.883 48 E HA 0.153 4.503 4.350 0.000 0.000 0.355 48 E C -1.183 175.445 176.600 0.047 0.000 0.939 48 E CA -0.076 56.369 56.400 0.076 0.000 0.783 48 E CB 1.135 30.867 29.700 0.054 0.000 1.361 48 E HN 0.813 nan 8.360 nan 0.000 0.413 49 N N 2.694 121.413 118.700 0.032 0.000 2.131 49 N HA -0.065 4.675 4.740 0.000 0.000 0.190 49 N C 0.262 175.782 175.510 0.016 0.000 1.055 49 N CA 1.527 54.590 53.050 0.022 0.000 0.853 49 N CB 0.327 38.822 38.487 0.014 0.000 1.035 49 N HN 0.599 nan 8.380 nan 0.000 0.440 50 E N 0.000 120.207 120.200 0.012 0.000 0.000 50 E HA 0.000 4.350 4.350 0.000 0.000 0.000 50 E CA 0.000 56.406 56.400 0.010 0.000 0.000 50 E CB 0.000 29.704 29.700 0.007 0.000 0.000 50 E HN 0.000 nan 8.360 nan 0.000 0.000