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 1f62_17_A DATA FIRST_RESID 1 DATA SEQUENCE ARCKVCRKKG EDDKLILCDE CNKAFHLFCL RPALYEVPDG EWQCPACQPA DATA SEQUENCE T 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 A HA 0.000 4.331 4.320 0.018 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 R N -1.036 119.448 120.500 -0.028 0.000 2.822 2 R HA 0.074 4.622 4.340 0.011 -0.201 0.277 2 R C -0.760 175.463 176.300 -0.129 0.000 1.102 2 R CA -0.724 55.354 56.100 -0.038 0.000 1.207 2 R CB 0.324 30.607 30.300 -0.028 0.000 1.139 2 R HN -0.065 8.190 8.270 -0.024 0.000 0.557 3 C N -1.038 118.187 119.300 -0.124 0.000 2.802 3 C HA 0.234 4.628 4.460 -0.289 -0.107 0.307 3 C C 0.040 174.891 174.990 -0.231 0.000 1.222 3 C CA -1.528 57.359 59.018 -0.218 0.000 1.580 3 C CB 3.208 30.871 27.740 -0.128 0.000 2.119 3 C HN -0.192 8.004 8.230 -0.057 0.000 0.479 4 K N 3.960 124.107 120.400 -0.422 0.000 2.002 4 K HA -0.243 3.916 4.320 -0.268 0.000 0.209 4 K C 1.280 177.672 176.600 -0.347 0.000 1.048 4 K CA 2.705 58.725 56.287 -0.446 0.000 0.930 4 K CB 0.016 32.050 32.500 -0.777 0.000 0.714 4 K HN 0.429 8.332 8.250 -0.579 0.000 0.438 5 V N -2.158 117.508 119.914 -0.413 0.000 2.232 5 V HA -0.344 3.679 4.120 -0.162 0.000 0.239 5 V C 1.729 177.780 176.094 -0.071 0.000 1.040 5 V CA 3.689 65.872 62.300 -0.195 0.000 0.996 5 V CB 0.319 32.070 31.823 -0.121 0.000 0.638 5 V HN -0.396 7.403 8.190 -0.650 0.000 0.453 6 C N -5.019 114.275 119.300 -0.009 0.000 2.495 6 C HA -0.021 4.451 4.460 0.020 0.000 0.275 6 C C -0.319 174.684 174.990 0.023 0.000 1.392 6 C CA -0.537 58.501 59.018 0.033 0.000 1.766 6 C CB -0.359 27.432 27.740 0.085 0.000 1.933 6 C HN -0.102 8.137 8.230 0.015 0.000 0.519 7 R N -1.549 118.954 120.500 0.006 0.000 3.264 7 R HA -0.427 4.038 4.340 -0.013 -0.133 0.251 7 R C -1.371 174.954 176.300 0.042 0.000 0.971 7 R CA 0.928 57.030 56.100 0.004 0.000 0.658 7 R CB -2.852 27.439 30.300 -0.014 0.000 1.095 7 R HN 0.115 8.373 8.270 -0.019 0.000 0.443 8 K N -1.374 119.087 120.400 0.101 0.000 2.281 8 K HA 0.259 4.621 4.320 0.070 0.000 0.242 8 K C -1.529 175.179 176.600 0.180 0.000 0.971 8 K CA -1.494 54.863 56.287 0.116 0.000 0.834 8 K CB 3.417 35.976 32.500 0.097 0.000 1.181 8 K HN -0.426 7.915 8.250 0.151 0.000 0.435 9 K N 0.979 121.457 120.400 0.130 0.000 2.640 9 K HA 0.290 5.022 4.320 0.238 -0.268 0.245 9 K C -1.488 175.176 176.600 0.108 0.000 0.962 9 K CA -0.798 55.576 56.287 0.145 0.000 0.896 9 K CB -0.234 32.318 32.500 0.087 0.000 1.147 9 K HN 0.168 8.471 8.250 0.087 0.000 0.445 10 G N 6.257 115.132 108.800 0.125 0.000 4.359 10 G HA2 -0.095 3.900 3.960 0.058 0.000 0.184 10 G HA3 -0.095 3.885 3.960 0.034 0.000 0.184 10 G C -0.798 174.137 174.900 0.059 0.000 1.095 10 G CA 1.186 46.325 45.100 0.064 0.000 0.970 10 G HN 0.471 9.278 8.290 0.207 -0.393 0.317 11 E N 2.501 122.708 120.200 0.013 0.000 2.705 11 E HA 0.003 4.378 4.350 0.042 0.000 0.272 11 E C -1.203 175.518 176.600 0.201 0.000 1.528 11 E CA -1.029 55.386 56.400 0.024 0.000 1.750 11 E CB -2.200 27.414 29.700 -0.143 0.000 1.439 11 E HN 0.128 8.467 8.360 -0.035 0.000 0.449 12 D N 2.153 122.692 120.400 0.232 0.000 2.845 12 D HA 0.099 5.006 4.640 0.445 0.000 0.235 12 D C -0.283 176.141 176.300 0.207 0.000 1.158 12 D CA -0.302 53.870 54.000 0.286 0.000 0.990 12 D CB -1.282 39.642 40.800 0.207 0.000 1.094 12 D HN -0.368 8.002 8.370 0.163 0.097 0.486 13 D N 2.865 123.411 120.400 0.243 0.000 2.083 13 D HA -0.144 4.586 4.640 0.150 0.000 0.199 13 D C 0.449 176.822 176.300 0.122 0.000 0.980 13 D CA 2.505 56.615 54.000 0.182 0.000 0.851 13 D CB 1.239 42.186 40.800 0.245 0.000 0.997 13 D HN -0.121 8.377 8.370 0.337 0.074 0.449 14 K N -0.737 119.721 120.400 0.097 0.000 2.832 14 K HA 0.136 4.487 4.320 0.053 0.000 0.243 14 K C -1.701 174.914 176.600 0.025 0.000 1.117 14 K CA -0.898 55.419 56.287 0.050 0.000 1.068 14 K CB 0.738 33.261 32.500 0.038 0.000 1.286 14 K HN 0.179 8.490 8.250 0.102 0.000 0.553 15 L N 1.863 123.103 121.223 0.029 0.000 2.500 15 L HA -0.135 4.294 4.340 -0.023 -0.102 0.272 15 L C 0.978 177.854 176.870 0.010 0.000 1.149 15 L CA 0.132 54.965 54.840 -0.012 0.000 0.897 15 L CB 0.292 42.312 42.059 -0.065 0.000 1.178 15 L HN 0.154 8.408 8.230 0.040 0.000 0.473 16 I N 7.182 127.766 120.570 0.024 0.000 2.349 16 I HA -0.130 4.089 4.170 0.081 0.000 0.302 16 I C -1.454 174.706 176.117 0.073 0.000 1.180 16 I CA -0.285 61.049 61.300 0.056 0.000 1.405 16 I CB -0.213 37.803 38.000 0.028 0.000 1.474 16 I HN -0.019 8.198 8.210 0.012 0.000 0.632 17 L N 8.514 129.770 121.223 0.055 0.000 2.477 17 L HA -0.059 4.486 4.340 0.089 -0.152 0.272 17 L C -0.169 176.739 176.870 0.063 0.000 1.157 17 L CA -0.033 54.841 54.840 0.057 0.000 0.889 17 L CB -0.094 41.972 42.059 0.012 0.000 1.158 17 L HN -0.473 7.752 8.230 0.034 0.025 0.473 18 C N 6.741 126.085 119.300 0.075 0.000 2.663 18 C HA -0.206 4.399 4.460 0.053 -0.114 0.398 18 C C 0.328 175.348 174.990 0.051 0.000 1.356 18 C CA 0.813 59.863 59.018 0.052 0.000 1.629 18 C CB -1.190 26.569 27.740 0.031 0.000 2.402 18 C HN 0.659 8.960 8.230 0.117 0.000 0.598 19 D N 8.868 129.308 120.400 0.067 0.000 2.104 19 D HA -0.313 4.330 4.640 0.005 0.000 0.194 19 D C 0.794 177.114 176.300 0.033 0.000 0.994 19 D CA 3.026 57.050 54.000 0.040 0.000 0.830 19 D CB 0.528 41.370 40.800 0.070 0.000 0.959 19 D HN 0.443 8.774 8.370 0.117 0.108 0.452 20 E N -2.327 117.898 120.200 0.042 0.000 2.012 20 E HA -0.241 4.126 4.350 0.029 0.000 0.197 20 E C 1.231 177.846 176.600 0.024 0.000 1.007 20 E CA 1.995 58.413 56.400 0.030 0.000 0.816 20 E CB 0.456 30.172 29.700 0.025 0.000 0.762 20 E HN 0.065 8.458 8.360 0.055 0.000 0.451 21 C N -6.220 113.098 119.300 0.029 0.000 3.385 21 C HA 0.308 4.782 4.460 0.024 0.000 0.288 21 C C -1.037 173.976 174.990 0.038 0.000 1.429 21 C CA -2.867 56.169 59.018 0.031 0.000 1.778 21 C CB 0.547 28.307 27.740 0.033 0.000 2.503 21 C HN -0.594 7.655 8.230 0.032 0.000 0.646 22 N N 0.218 118.942 118.700 0.040 0.000 2.621 22 N HA -0.421 4.455 4.740 0.036 -0.115 0.269 22 N C -1.724 173.822 175.510 0.059 0.000 1.154 22 N CA 0.836 53.909 53.050 0.038 0.000 0.696 22 N CB -1.391 37.108 38.487 0.019 0.000 0.878 22 N HN 0.063 8.465 8.380 0.037 0.000 0.550 23 K N 0.186 120.648 120.400 0.103 0.000 2.507 23 K HA 0.322 4.694 4.320 0.087 0.000 0.251 23 K C -1.647 175.087 176.600 0.224 0.000 0.943 23 K CA -1.692 54.691 56.287 0.159 0.000 0.794 23 K CB 3.040 35.702 32.500 0.270 0.000 1.188 23 K HN -0.600 7.716 8.250 0.109 0.000 0.428 24 A N 3.045 125.924 122.820 0.099 0.000 2.366 24 A HA 0.312 4.682 4.320 0.084 0.000 0.272 24 A C -1.871 175.738 177.584 0.043 0.000 1.135 24 A CA -0.179 51.887 52.037 0.049 0.000 0.804 24 A CB 0.923 19.883 19.000 -0.067 0.000 1.064 24 A HN 0.379 8.540 8.150 0.019 0.000 0.499 25 F N 1.271 121.150 119.950 -0.119 0.000 2.596 25 F HA 0.249 4.721 4.527 -0.091 0.000 0.311 25 F C -1.070 174.639 175.800 -0.152 0.000 1.116 25 F CA -0.851 57.086 58.000 -0.105 0.000 0.957 25 F CB 4.789 43.764 39.000 -0.041 0.000 1.250 25 F HN 0.117 8.521 8.300 0.173 0.000 0.444 26 H N 1.364 120.519 119.070 0.142 0.000 2.607 26 H HA 0.129 4.643 4.556 -0.071 0.000 0.367 26 H C 1.417 176.644 175.328 -0.168 0.000 1.181 26 H CA 0.537 56.563 56.048 -0.036 0.000 1.402 26 H CB 1.370 31.165 29.762 0.055 0.000 1.474 26 H HN 0.155 8.555 8.280 0.200 0.000 0.596 27 L N 1.355 122.365 121.223 -0.355 0.000 2.042 27 L HA -0.402 3.818 4.340 -0.201 0.000 0.210 27 L C 1.537 178.199 176.870 -0.346 0.000 1.076 27 L CA 4.038 58.644 54.840 -0.390 0.000 0.749 27 L CB -0.250 41.526 42.059 -0.471 0.000 0.893 27 L HN 0.387 8.335 8.230 -0.470 0.000 0.432 28 F N -3.129 116.858 119.950 0.062 0.000 2.091 28 F HA -0.313 4.256 4.527 -0.082 -0.092 0.299 28 F C 2.556 178.399 175.800 0.071 0.000 1.103 28 F CA 2.518 60.531 58.000 0.021 0.000 1.228 28 F CB -1.892 37.139 39.000 0.050 0.000 0.984 28 F HN -0.376 6.784 8.300 -1.900 0.000 0.477 29 C N -3.225 116.251 119.300 0.294 0.000 2.435 29 C HA -0.122 4.490 4.460 0.254 0.000 0.279 29 C C 2.011 177.196 174.990 0.324 0.000 1.321 29 C CA 1.851 61.052 59.018 0.305 0.000 1.752 29 C CB -1.559 26.387 27.740 0.343 0.000 1.959 29 C HN -0.269 8.066 8.230 0.307 0.078 0.500 30 L N 0.029 121.393 121.223 0.236 0.000 1.943 30 L HA -0.217 4.100 4.340 -0.039 0.000 0.215 30 L C 0.078 176.942 176.870 -0.011 0.000 1.074 30 L CA 2.313 57.166 54.840 0.021 0.000 0.759 30 L CB 0.341 42.331 42.059 -0.114 0.000 0.888 30 L HN -0.031 8.208 8.230 0.181 0.101 0.433 31 R N -5.366 115.113 120.500 -0.036 0.000 2.548 31 R HA 0.454 4.791 4.340 -0.005 0.000 0.280 31 R C -1.877 174.385 176.300 -0.064 0.000 1.061 31 R CA -2.845 53.230 56.100 -0.043 0.000 0.915 31 R CB 1.859 32.110 30.300 -0.082 0.000 1.210 31 R HN -0.185 8.051 8.270 -0.056 0.000 0.442 32 P HA -0.135 4.427 4.420 0.078 -0.096 0.218 32 P C -0.416 176.757 177.300 -0.213 0.000 1.148 32 P CA 2.143 65.239 63.100 -0.007 0.000 0.822 32 P CB 0.151 31.884 31.700 0.055 0.000 0.784 33 A N -3.842 118.855 122.820 -0.205 0.000 1.978 33 A HA -0.181 4.032 4.320 -0.179 0.000 0.220 33 A C 0.118 177.345 177.584 -0.596 0.000 1.170 33 A CA 0.797 52.667 52.037 -0.278 0.000 0.636 33 A CB -0.382 18.556 19.000 -0.104 0.000 0.810 33 A HN -0.127 7.938 8.150 -0.110 0.018 0.448 34 L N -1.966 118.966 121.223 -0.485 0.000 2.361 34 L HA -0.124 4.182 4.340 -0.291 -0.140 0.278 34 L C -0.875 175.623 176.870 -0.620 0.000 1.113 34 L CA 0.117 54.708 54.840 -0.416 0.000 0.849 34 L CB -0.257 41.654 42.059 -0.248 0.000 1.155 34 L HN -0.511 7.363 8.230 -0.344 0.150 0.452 35 Y N -0.914 119.413 120.300 0.045 0.000 2.426 35 Y HA -0.023 4.595 4.550 0.114 0.000 0.249 35 Y C -1.130 174.785 175.900 0.025 0.000 1.103 35 Y CA -0.294 57.859 58.100 0.087 0.000 1.256 35 Y CB 1.169 39.718 38.460 0.149 0.000 1.208 35 Y HN 0.151 8.359 8.280 -0.121 0.000 0.519 36 E N -1.333 118.917 120.200 0.084 0.000 2.336 36 E HA 0.133 4.525 4.350 0.070 0.000 0.267 36 E C -1.785 174.817 176.600 0.004 0.000 0.906 36 E CA -1.839 54.596 56.400 0.059 0.000 0.781 36 E CB 1.989 31.737 29.700 0.080 0.000 1.261 36 E HN -0.641 7.738 8.360 0.032 0.000 0.436 37 V N 1.155 121.085 119.914 0.025 0.000 2.555 37 V HA 0.081 4.208 4.120 0.011 0.000 0.286 37 V C -1.038 175.050 176.094 -0.009 0.000 1.044 37 V CA -1.962 60.358 62.300 0.034 0.000 1.026 37 V CB 0.216 32.106 31.823 0.112 0.000 0.981 37 V HN 0.235 8.453 8.190 0.047 0.000 0.480 38 P HA 0.125 4.451 4.420 -0.157 0.000 0.284 38 P C -1.456 175.615 177.300 -0.382 0.000 1.343 38 P CA -0.631 62.349 63.100 -0.200 0.000 0.826 38 P CB 0.154 31.713 31.700 -0.236 0.000 0.956 39 D N 6.907 127.136 120.400 -0.286 0.000 2.801 39 D HA -0.077 4.543 4.640 -0.033 0.000 0.232 39 D C -0.460 175.297 176.300 -0.904 0.000 1.128 39 D CA 0.762 54.592 54.000 -0.284 0.000 1.003 39 D CB -1.623 39.232 40.800 0.091 0.000 1.110 39 D HN 0.305 8.580 8.370 -0.159 0.000 0.477 40 G N 0.039 107.806 108.800 -1.721 0.000 4.286 40 G HA2 -0.138 2.890 3.960 -1.553 0.000 0.204 40 G HA3 -0.138 3.378 3.960 -0.740 0.000 0.204 40 G C -0.574 173.646 174.900 -1.134 0.000 1.218 40 G CA 0.802 45.070 45.100 -1.387 0.000 1.010 40 G HN -0.152 6.957 8.290 -1.828 0.085 0.384 41 E N 3.246 122.983 120.200 -0.772 0.000 2.346 41 E HA 0.111 4.293 4.350 -0.280 0.000 0.317 41 E C -0.859 175.550 176.600 -0.319 0.000 1.404 41 E CA -1.368 54.788 56.400 -0.407 0.000 1.534 41 E CB -2.339 27.193 29.700 -0.280 0.000 1.309 41 E HN 0.302 8.242 8.360 -0.701 0.000 0.499 42 W N 2.646 123.909 121.300 -0.063 0.000 1.438 42 W HA -0.057 4.558 4.660 -0.076 0.000 0.455 42 W C -1.053 175.420 176.519 -0.077 0.000 0.656 42 W CA -0.366 56.939 57.345 -0.066 0.000 2.049 42 W CB -2.088 27.345 29.460 -0.046 0.000 1.683 42 W HN 0.171 8.169 8.180 -0.186 0.070 0.228 43 Q N -2.784 117.033 119.800 0.028 0.000 2.857 43 Q HA 0.360 4.698 4.340 -0.003 0.000 0.319 43 Q C -1.952 173.942 176.000 -0.177 0.000 0.963 43 Q CA -1.711 54.066 55.803 -0.044 0.000 0.770 43 Q CB 3.753 32.461 28.738 -0.051 0.000 1.492 43 Q HN -0.416 7.784 8.270 -0.036 0.049 0.493 44 C N -3.294 115.870 119.300 -0.226 0.000 2.595 44 C HA 0.488 4.538 4.460 -0.683 0.000 0.338 44 C C -1.116 173.711 174.990 -0.273 0.000 1.219 44 C CA -3.274 55.474 59.018 -0.450 0.000 1.811 44 C CB 0.106 27.546 27.740 -0.499 0.000 2.313 44 C HN 0.168 8.318 8.230 -0.133 0.000 0.499 45 P HA -0.205 4.144 4.420 -0.119 0.000 0.222 45 P C -0.615 176.652 177.300 -0.055 0.000 1.142 45 P CA 2.069 65.093 63.100 -0.127 0.000 0.788 45 P CB 0.030 31.681 31.700 -0.081 0.000 0.767 46 A N -5.041 117.760 122.820 -0.031 0.000 1.930 46 A HA -0.170 4.159 4.320 0.016 0.000 0.217 46 A C 1.222 178.800 177.584 -0.010 0.000 1.175 46 A CA 2.067 54.108 52.037 0.006 0.000 0.627 46 A CB -0.455 18.570 19.000 0.042 0.000 0.815 46 A HN -0.399 7.656 8.150 -0.057 0.060 0.443 47 C N -2.495 116.787 119.300 -0.029 0.000 2.508 47 C HA -0.179 4.275 4.460 -0.010 0.000 0.280 47 C C 1.099 176.074 174.990 -0.026 0.000 1.262 47 C CA 0.874 59.878 59.018 -0.023 0.000 1.706 47 C CB -0.817 26.906 27.740 -0.029 0.000 2.078 47 C HN -0.302 7.773 8.230 -0.052 0.124 0.480 48 Q N 0.002 119.777 119.800 -0.041 0.000 2.492 48 Q HA 0.026 4.347 4.340 -0.033 0.000 0.238 48 Q C -1.603 174.380 176.000 -0.029 0.000 1.045 48 Q CA -0.980 54.800 55.803 -0.039 0.000 0.934 48 Q CB -1.013 27.692 28.738 -0.054 0.000 1.276 48 Q HN -0.575 7.661 8.270 -0.057 0.000 0.521 49 P HA -0.030 4.382 4.420 -0.013 0.000 0.215 49 P C -1.035 176.253 177.300 -0.020 0.000 1.157 49 P CA 0.434 63.524 63.100 -0.017 0.000 0.869 49 P CB 0.689 32.380 31.700 -0.014 0.000 0.781 50 A N -2.110 120.695 122.820 -0.025 0.000 2.605 50 A HA 0.194 4.524 4.320 -0.026 -0.026 0.294 50 A C -1.471 176.094 177.584 -0.032 0.000 1.062 50 A CA -0.820 51.202 52.037 -0.025 0.000 0.682 50 A CB 1.280 20.269 19.000 -0.018 0.000 1.278 50 A HN -0.619 7.515 8.150 -0.027 0.000 0.410 51 T N 0.000 114.533 114.554 -0.035 0.000 3.816 51 T HA 0.000 4.322 4.350 -0.047 0.000 0.228 51 T CA 0.000 62.075 62.100 -0.041 0.000 1.349 51 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 51 T HN 0.000 8.221 8.240 -0.032 0.000 0.658