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 1pdq_1_A DATA FIRST_RESID 23 DATA SEQUENCE DLVYAAEKII QKRVKKGVVE YRVKWKGWNQ RYNTWEPEVN ILDRRLIDIY DATA SEQUENCE E 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.292 176.300 -0.013 0.000 2.045 23 D CA 0.000 54.004 54.000 0.007 0.000 0.868 23 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 24 L N 2.461 123.668 121.223 -0.027 0.000 2.371 24 L HA 0.471 4.810 4.340 -0.001 0.000 0.272 24 L C 0.231 177.012 176.870 -0.147 0.000 1.124 24 L CA -0.760 54.004 54.840 -0.127 0.000 0.816 24 L CB 1.943 43.879 42.059 -0.205 0.000 1.129 24 L HN -0.053 nan 8.230 nan 0.000 0.448 25 V N 2.895 122.674 119.914 -0.226 0.000 2.567 25 V HA 0.315 4.434 4.120 -0.001 0.000 0.289 25 V C -0.639 175.262 176.094 -0.322 0.000 1.049 25 V CA -0.305 61.920 62.300 -0.126 0.000 0.969 25 V CB 1.096 32.883 31.823 -0.058 0.000 0.995 25 V HN 0.425 nan 8.190 nan 0.000 0.471 26 Y N 1.024 121.337 120.300 0.023 0.000 2.581 26 Y HA 0.679 5.228 4.550 -0.001 0.000 0.345 26 Y C 0.342 176.396 175.900 0.258 0.000 1.036 26 Y CA -0.893 57.238 58.100 0.050 0.000 1.042 26 Y CB 1.844 40.147 38.460 -0.261 0.000 1.289 26 Y HN 0.671 nan 8.280 nan 0.000 0.471 27 A N 1.446 124.517 122.820 0.418 0.000 2.404 27 A HA 0.659 4.979 4.320 -0.001 0.000 0.273 27 A C -0.310 177.510 177.584 0.393 0.000 1.144 27 A CA -0.015 52.211 52.037 0.315 0.000 0.806 27 A CB -0.605 18.536 19.000 0.235 0.000 1.080 27 A HN 0.747 nan 8.150 nan 0.000 0.509 28 A N 2.114 125.061 122.820 0.212 0.000 2.292 28 A HA 0.512 4.831 4.320 -0.001 0.000 0.319 28 A C 0.817 178.366 177.584 -0.059 0.000 1.206 28 A CA -0.248 51.761 52.037 -0.046 0.000 0.835 28 A CB 0.555 19.365 19.000 -0.317 0.000 1.164 28 A HN 0.981 nan 8.150 nan 0.000 0.505 29 E N 1.758 121.908 120.200 -0.084 0.000 2.033 29 E HA -0.032 4.317 4.350 -0.001 0.000 0.189 29 E C 0.386 176.930 176.600 -0.093 0.000 0.979 29 E CA 1.436 57.808 56.400 -0.047 0.000 0.802 29 E CB 0.018 29.709 29.700 -0.014 0.000 0.763 29 E HN 0.744 nan 8.360 nan 0.000 0.449 30 K N -1.166 119.134 120.400 -0.167 0.000 2.711 30 K HA 0.312 4.631 4.320 -0.001 0.000 0.294 30 K C -1.348 175.114 176.600 -0.230 0.000 1.037 30 K CA -0.719 55.475 56.287 -0.155 0.000 0.858 30 K CB 0.542 32.995 32.500 -0.079 0.000 1.521 30 K HN -0.081 nan 8.250 nan 0.000 0.386 31 I N 2.367 122.818 120.570 -0.198 0.000 2.359 31 I HA 0.282 4.451 4.170 -0.001 0.000 0.294 31 I C 0.952 176.974 176.117 -0.157 0.000 0.987 31 I CA -0.785 60.351 61.300 -0.273 0.000 1.225 31 I CB 1.434 39.194 38.000 -0.400 0.000 1.366 31 I HN 0.712 nan 8.210 nan 0.000 0.466 32 I N 1.784 122.238 120.570 -0.194 0.000 4.181 32 I HA 0.349 4.518 4.170 -0.001 0.000 0.331 32 I C 0.141 176.260 176.117 0.002 0.000 1.312 32 I CA 0.007 61.282 61.300 -0.042 0.000 1.146 32 I CB 0.343 38.293 38.000 -0.083 0.000 1.074 32 I HN 0.540 nan 8.210 nan 0.000 0.402 33 Q N 1.442 121.118 119.800 -0.205 0.000 2.482 33 Q HA 0.526 4.865 4.340 -0.001 0.000 0.286 33 Q C -1.413 174.545 176.000 -0.070 0.000 1.007 33 Q CA -0.885 54.885 55.803 -0.054 0.000 0.801 33 Q CB 2.993 31.732 28.738 0.003 0.000 1.455 33 Q HN 0.139 nan 8.270 nan 0.000 0.398 34 K N 1.131 121.616 120.400 0.141 0.000 2.427 34 K HA 0.625 4.944 4.320 -0.001 0.000 0.252 34 K C -1.608 175.053 176.600 0.103 0.000 0.931 34 K CA -0.610 55.724 56.287 0.077 0.000 0.793 34 K CB 2.027 34.590 32.500 0.105 0.000 1.211 34 K HN 0.595 nan 8.250 nan 0.000 0.426 35 R N 3.230 123.681 120.500 -0.082 0.000 2.574 35 R HA 0.439 4.779 4.340 -0.001 0.000 0.288 35 R C -1.846 174.292 176.300 -0.269 0.000 1.004 35 R CA -0.651 55.306 56.100 -0.239 0.000 0.895 35 R CB 1.923 31.830 30.300 -0.655 0.000 1.191 35 R HN 0.355 nan 8.270 nan 0.000 0.444 36 V N 4.638 124.437 119.914 -0.192 0.000 2.407 36 V HA 0.465 4.584 4.120 -0.001 0.000 0.291 36 V C -0.598 175.410 176.094 -0.144 0.000 1.018 36 V CA -0.737 61.465 62.300 -0.162 0.000 0.842 36 V CB 1.668 33.427 31.823 -0.106 0.000 0.996 36 V HN 0.695 nan 8.190 nan 0.000 0.426 37 K N 3.459 123.769 120.400 -0.150 0.000 2.471 37 K HA 0.499 4.818 4.320 -0.001 0.000 0.252 37 K C -0.381 176.162 176.600 -0.096 0.000 0.938 37 K CA -0.916 55.296 56.287 -0.126 0.000 0.796 37 K CB 1.867 34.273 32.500 -0.156 0.000 1.161 37 K HN 0.590 nan 8.250 nan 0.000 0.425 38 K N 1.113 121.470 120.400 -0.072 0.000 3.077 38 K HA -0.284 4.035 4.320 -0.001 0.000 0.264 38 K C 0.596 177.166 176.600 -0.051 0.000 1.008 38 K CA 0.696 56.950 56.287 -0.055 0.000 0.740 38 K CB -1.600 30.868 32.500 -0.053 0.000 1.273 38 K HN 1.225 nan 8.250 nan 0.000 0.477 39 G N -1.275 107.494 108.800 -0.052 0.000 2.212 39 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.266 39 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.266 39 G C 0.222 175.091 174.900 -0.052 0.000 0.978 39 G CA 0.214 45.288 45.100 -0.044 0.000 0.632 39 G HN 0.284 nan 8.290 nan 0.000 0.537 40 V N 1.839 121.711 119.914 -0.069 0.000 2.389 40 V HA 0.477 4.596 4.120 -0.001 0.000 0.264 40 V C 0.780 176.805 176.094 -0.115 0.000 1.049 40 V CA -0.559 61.695 62.300 -0.077 0.000 0.932 40 V CB 1.516 33.292 31.823 -0.079 0.000 1.011 40 V HN 0.251 nan 8.190 nan 0.000 0.475 41 V N 5.962 125.809 119.914 -0.112 0.000 2.432 41 V HA 0.402 4.521 4.120 -0.001 0.000 0.275 41 V C 0.185 176.142 176.094 -0.230 0.000 1.043 41 V CA -0.360 61.824 62.300 -0.194 0.000 0.925 41 V CB 1.123 32.844 31.823 -0.169 0.000 0.985 41 V HN 0.935 nan 8.190 nan 0.000 0.466 42 E N 3.420 123.424 120.200 -0.327 0.000 2.343 42 E HA 0.613 4.962 4.350 -0.001 0.000 0.270 42 E C -1.895 174.580 176.600 -0.209 0.000 0.895 42 E CA -0.770 55.527 56.400 -0.171 0.000 0.767 42 E CB 2.728 32.383 29.700 -0.075 0.000 1.248 42 E HN 0.585 nan 8.360 nan 0.000 0.440 43 Y N 0.302 120.748 120.300 0.243 0.000 2.425 43 Y HA 0.386 4.935 4.550 -0.002 0.000 0.344 43 Y C -0.183 175.708 175.900 -0.015 0.000 0.969 43 Y CA -1.042 57.115 58.100 0.095 0.000 1.052 43 Y CB 1.727 40.123 38.460 -0.107 0.000 1.215 43 Y HN 0.312 nan 8.280 nan 0.000 0.451 44 R N 1.882 122.233 120.500 -0.247 0.000 2.216 44 R HA 0.568 4.907 4.340 -0.001 0.000 0.332 44 R C -1.717 174.308 176.300 -0.458 0.000 1.056 44 R CA -0.295 55.363 56.100 -0.736 0.000 0.901 44 R CB 0.085 29.662 30.300 -1.205 0.000 1.039 44 R HN 0.515 nan 8.270 nan 0.000 0.456 45 V N 5.073 124.714 119.914 -0.455 0.000 2.435 45 V HA 0.347 4.466 4.120 -0.001 0.000 0.290 45 V C -0.193 175.481 176.094 -0.701 0.000 1.030 45 V CA -0.844 61.070 62.300 -0.643 0.000 0.881 45 V CB 1.498 32.718 31.823 -1.005 0.000 0.983 45 V HN 0.588 nan 8.190 nan 0.000 0.445 46 K N 4.488 124.550 120.400 -0.563 0.000 2.234 46 K HA 0.348 4.667 4.320 -0.001 0.000 0.277 46 K C -1.323 175.041 176.600 -0.393 0.000 1.038 46 K CA -0.265 55.823 56.287 -0.332 0.000 0.888 46 K CB 0.467 32.869 32.500 -0.163 0.000 1.091 46 K HN 0.525 nan 8.250 nan 0.000 0.467 47 W N 4.158 125.446 121.300 -0.020 0.000 2.365 47 W HA 0.349 5.009 4.660 -0.000 0.000 0.316 47 W C 0.374 176.977 176.519 0.140 0.000 1.164 47 W CA -0.739 56.600 57.345 -0.009 0.000 1.204 47 W CB 0.802 30.124 29.460 -0.231 0.000 1.213 47 W HN 0.410 nan 8.180 nan 0.000 0.539 48 K N 1.897 122.516 120.400 0.364 0.000 2.447 48 K HA 0.246 4.565 4.320 -0.001 0.000 0.281 48 K C 1.163 177.997 176.600 0.390 0.000 1.031 48 K CA 1.270 57.733 56.287 0.294 0.000 1.019 48 K CB 0.070 32.705 32.500 0.224 0.000 0.918 48 K HN 0.851 nan 8.250 nan 0.000 0.476 49 G N 3.487 112.441 108.800 0.257 0.000 2.179 49 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.260 49 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.260 49 G C -0.837 174.105 174.900 0.070 0.000 0.977 49 G CA 0.242 45.430 45.100 0.147 0.000 0.641 49 G HN 0.625 nan 8.290 nan 0.000 0.533 50 W N 1.036 122.405 121.300 0.116 0.000 2.587 50 W HA 0.618 5.276 4.660 -0.002 0.000 0.324 50 W C 0.262 176.905 176.519 0.206 0.000 1.040 50 W CA -1.373 56.056 57.345 0.139 0.000 1.222 50 W CB 0.815 30.352 29.460 0.128 0.000 1.381 50 W HN 0.089 nan 8.180 nan 0.000 0.483 51 N N 3.079 122.049 118.700 0.449 0.000 2.353 51 N HA -0.132 4.607 4.740 -0.001 0.000 0.248 51 N C 1.363 177.038 175.510 0.275 0.000 1.240 51 N CA 0.591 53.820 53.050 0.298 0.000 0.862 51 N CB 1.029 39.659 38.487 0.237 0.000 1.086 51 N HN 0.766 nan 8.380 nan 0.000 0.453 52 Q N 3.305 123.180 119.800 0.124 0.000 2.368 52 Q HA -0.213 4.126 4.340 -0.001 0.000 0.210 52 Q C 1.389 177.385 176.000 -0.006 0.000 0.982 52 Q CA 1.190 57.032 55.803 0.064 0.000 0.884 52 Q CB -0.294 28.451 28.738 0.011 0.000 0.933 52 Q HN 0.701 nan 8.270 nan 0.000 0.460 53 R N -0.474 119.962 120.500 -0.106 0.000 2.285 53 R HA -0.116 4.224 4.340 -0.001 0.000 0.213 53 R C 0.304 176.412 176.300 -0.320 0.000 1.068 53 R CA 1.114 57.056 56.100 -0.263 0.000 1.004 53 R CB -0.241 29.810 30.300 -0.414 0.000 0.873 53 R HN 0.290 nan 8.270 nan 0.000 0.467 54 Y N 0.899 121.267 120.300 0.114 0.000 2.524 54 Y HA 0.292 4.841 4.550 -0.001 0.000 0.266 54 Y C -0.057 175.907 175.900 0.107 0.000 1.180 54 Y CA -1.218 56.953 58.100 0.118 0.000 1.244 54 Y CB -0.207 38.395 38.460 0.238 0.000 1.125 54 Y HN 0.007 nan 8.280 nan 0.000 0.524 55 N N 1.273 120.067 118.700 0.157 0.000 2.374 55 N HA 0.087 4.827 4.740 -0.001 0.000 0.241 55 N C 0.435 175.973 175.510 0.048 0.000 1.262 55 N CA 0.681 53.772 53.050 0.068 0.000 0.880 55 N CB 0.569 38.983 38.487 -0.121 0.000 1.105 55 N HN 0.250 nan 8.380 nan 0.000 0.438 56 T N -3.074 111.518 114.554 0.063 0.000 2.896 56 T HA 0.529 4.878 4.350 -0.001 0.000 0.297 56 T C -1.021 173.658 174.700 -0.036 0.000 1.108 56 T CA -0.879 61.266 62.100 0.075 0.000 1.004 56 T CB 0.773 69.790 68.868 0.249 0.000 1.159 56 T HN 0.385 nan 8.240 nan 0.000 0.499 57 W N 1.303 122.644 121.300 0.068 0.000 2.338 57 W HA 0.557 5.216 4.660 -0.002 0.000 0.307 57 W C 0.301 176.857 176.519 0.062 0.000 1.167 57 W CA -0.333 57.032 57.345 0.033 0.000 1.208 57 W CB 1.040 30.502 29.460 0.004 0.000 1.228 57 W HN 0.514 nan 8.180 nan 0.000 0.499 58 E N 4.838 125.232 120.200 0.323 0.000 2.266 58 E HA 0.332 4.681 4.350 -0.001 0.000 0.268 58 E C -2.355 174.371 176.600 0.210 0.000 0.879 58 E CA -2.191 54.356 56.400 0.246 0.000 0.762 58 E CB 1.618 31.462 29.700 0.239 0.000 1.199 58 E HN 0.069 nan 8.360 nan 0.000 0.422 59 P HA 0.017 nan 4.420 nan 0.000 0.272 59 P C 0.558 177.951 177.300 0.154 0.000 1.223 59 P CA 0.072 63.234 63.100 0.102 0.000 0.784 59 P CB 1.246 32.989 31.700 0.072 0.000 0.923 60 E N 1.241 121.529 120.200 0.147 0.000 2.171 60 E HA -0.171 4.178 4.350 -0.001 0.000 0.197 60 E C 1.626 178.322 176.600 0.160 0.000 0.997 60 E CA 0.954 57.501 56.400 0.246 0.000 0.810 60 E CB -0.223 29.608 29.700 0.218 0.000 0.738 60 E HN 0.164 nan 8.360 nan 0.000 0.467 61 V N 1.106 121.085 119.914 0.108 0.000 2.913 61 V HA -0.166 3.953 4.120 -0.001 0.000 0.260 61 V C 1.102 177.248 176.094 0.086 0.000 1.098 61 V CA 1.723 64.072 62.300 0.082 0.000 1.121 61 V CB -0.417 31.442 31.823 0.061 0.000 0.714 61 V HN 0.297 nan 8.190 nan 0.000 0.487 62 N N 0.271 119.037 118.700 0.110 0.000 2.412 62 N HA 0.121 4.861 4.740 -0.001 0.000 0.184 62 N C 0.365 175.945 175.510 0.118 0.000 1.101 62 N CA 0.329 53.452 53.050 0.123 0.000 0.881 62 N CB -0.014 38.568 38.487 0.157 0.000 0.969 62 N HN 0.327 nan 8.380 nan 0.000 0.459 63 I N 2.262 122.886 120.570 0.090 0.000 2.227 63 I HA 0.053 4.222 4.170 -0.001 0.000 0.297 63 I C 1.422 177.551 176.117 0.020 0.000 1.173 63 I CA -0.017 61.298 61.300 0.024 0.000 1.356 63 I CB -0.670 37.298 38.000 -0.054 0.000 1.485 63 I HN 0.039 nan 8.210 nan 0.000 0.604 64 L N 2.350 123.596 121.223 0.039 0.000 1.994 64 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 64 L C 1.202 178.080 176.870 0.014 0.000 1.071 64 L CA 1.326 56.186 54.840 0.034 0.000 0.745 64 L CB -0.204 41.884 42.059 0.049 0.000 0.892 64 L HN 0.492 nan 8.230 nan 0.000 0.431 65 D N 0.269 120.671 120.400 0.003 0.000 2.365 65 D HA 0.013 4.652 4.640 -0.001 0.000 0.237 65 D C 1.000 177.281 176.300 -0.033 0.000 1.190 65 D CA -0.040 53.955 54.000 -0.009 0.000 0.867 65 D CB 1.131 41.928 40.800 -0.005 0.000 1.050 65 D HN 0.004 nan 8.370 nan 0.000 0.491 66 R N 3.439 123.923 120.500 -0.026 0.000 2.241 66 R HA -0.093 4.246 4.340 -0.001 0.000 0.224 66 R C 1.646 177.917 176.300 -0.048 0.000 1.101 66 R CA 0.733 56.809 56.100 -0.039 0.000 0.995 66 R CB 0.215 30.504 30.300 -0.018 0.000 0.870 66 R HN 0.441 nan 8.270 nan 0.000 0.463 67 R N -0.030 120.448 120.500 -0.038 0.000 2.152 67 R HA -0.120 4.219 4.340 -0.001 0.000 0.232 67 R C 2.222 178.490 176.300 -0.053 0.000 1.117 67 R CA 1.123 57.202 56.100 -0.034 0.000 0.981 67 R CB -0.253 30.033 30.300 -0.023 0.000 0.870 67 R HN 0.241 nan 8.270 nan 0.000 0.451 68 L N 0.196 121.369 121.223 -0.084 0.000 2.046 68 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 68 L C 2.270 179.051 176.870 -0.148 0.000 1.077 68 L CA 1.382 56.146 54.840 -0.126 0.000 0.747 68 L CB -0.301 41.651 42.059 -0.180 0.000 0.896 68 L HN 0.185 nan 8.230 nan 0.000 0.432 69 I N -0.751 119.707 120.570 -0.185 0.000 2.333 69 I HA -0.219 3.950 4.170 -0.001 0.000 0.246 69 I C 2.064 178.167 176.117 -0.023 0.000 1.106 69 I CA 0.807 61.991 61.300 -0.193 0.000 1.411 69 I CB -0.371 37.486 38.000 -0.237 0.000 1.082 69 I HN 0.242 nan 8.210 nan 0.000 0.420 70 D N 1.335 121.719 120.400 -0.025 0.000 2.104 70 D HA -0.171 4.469 4.640 -0.001 0.000 0.194 70 D C 2.244 178.545 176.300 0.003 0.000 0.994 70 D CA 1.505 55.503 54.000 -0.003 0.000 0.830 70 D CB -0.244 40.549 40.800 -0.010 0.000 0.959 70 D HN 0.326 nan 8.370 nan 0.000 0.452 71 I N 0.027 120.597 120.570 0.001 0.000 2.361 71 I HA -0.288 3.882 4.170 -0.001 0.000 0.251 71 I C 2.345 178.474 176.117 0.021 0.000 1.133 71 I CA 0.848 62.150 61.300 0.003 0.000 1.413 71 I CB -0.221 37.778 38.000 -0.001 0.000 1.073 71 I HN 0.004 nan 8.210 nan 0.000 0.424 72 Y N 2.043 122.302 120.300 -0.068 0.000 2.114 72 Y HA -0.100 4.451 4.550 0.000 0.000 0.284 72 Y C 1.557 177.450 175.900 -0.011 0.000 1.119 72 Y CA 0.754 58.826 58.100 -0.047 0.000 1.108 72 Y CB -0.405 38.012 38.460 -0.072 0.000 0.995 72 Y HN 0.113 nan 8.280 nan 0.000 0.491 73 E N 0.000 120.171 120.200 -0.048 0.000 2.725 73 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 73 E CA 0.000 56.340 56.400 -0.101 0.000 0.976 73 E CB 0.000 29.721 29.700 0.035 0.000 0.812 73 E HN 0.000 nan 8.360 nan 0.000 0.440