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 1nji_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD EXXXRNHKRR HWRRNDTDE 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 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 K N 1.602 121.999 120.400 -0.006 0.000 2.334 2 K HA 0.264 4.584 4.320 -0.000 0.000 0.265 2 K C 0.256 176.853 176.600 -0.005 0.000 1.039 2 K CA -0.613 55.671 56.287 -0.006 0.000 0.920 2 K CB 1.886 34.383 32.500 -0.005 0.000 1.160 2 K HN 0.791 nan 8.250 nan 0.000 0.451 3 K N 0.445 120.841 120.400 -0.006 0.000 2.144 3 K HA 0.309 4.629 4.320 -0.000 0.000 0.270 3 K C 0.190 176.787 176.600 -0.004 0.000 1.005 3 K CA -0.459 55.825 56.287 -0.005 0.000 0.932 3 K CB 0.990 33.486 32.500 -0.006 0.000 1.021 3 K HN 0.463 nan 8.250 nan 0.000 0.462 4 S N 1.144 116.843 115.700 -0.002 0.000 2.713 4 S HA 0.130 4.600 4.470 -0.000 0.000 0.277 4 S C 1.019 175.618 174.600 -0.002 0.000 1.168 4 S CA -0.715 57.484 58.200 -0.002 0.000 0.994 4 S CB 1.413 64.613 63.200 -0.001 0.000 1.054 4 S HN 0.841 nan 8.310 nan 0.000 0.555 5 K N 0.100 120.499 120.400 -0.001 0.000 2.026 5 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 5 K C 2.242 178.842 176.600 0.000 0.000 1.048 5 K CA 1.230 57.517 56.287 -0.001 0.000 0.929 5 K CB -0.897 31.602 32.500 -0.001 0.000 0.713 5 K HN 0.711 nan 8.250 nan 0.000 0.439 6 A N 0.537 123.357 122.820 0.001 0.000 1.877 6 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 6 A C 2.214 179.800 177.584 0.003 0.000 1.186 6 A CA 2.225 54.264 52.037 0.002 0.000 0.620 6 A CB -1.122 17.880 19.000 0.003 0.000 0.822 6 A HN 0.420 nan 8.150 nan 0.000 0.443 7 T N -0.499 114.056 114.554 0.002 0.000 2.720 7 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 7 T C 1.992 176.693 174.700 0.002 0.000 1.037 7 T CA 1.870 63.972 62.100 0.002 0.000 1.144 7 T CB -0.196 68.673 68.868 0.001 0.000 0.864 7 T HN 0.622 nan 8.240 nan 0.000 0.444 8 K N 0.872 121.272 120.400 -0.000 0.000 2.057 8 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 8 K C 2.212 178.813 176.600 0.001 0.000 1.049 8 K CA 1.295 57.581 56.287 -0.002 0.000 0.931 8 K CB 0.003 32.500 32.500 -0.004 0.000 0.714 8 K HN 0.224 nan 8.250 nan 0.000 0.440 9 K N 0.107 120.508 120.400 0.002 0.000 2.026 9 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 9 K C 2.301 178.904 176.600 0.006 0.000 1.048 9 K CA 1.553 57.843 56.287 0.004 0.000 0.929 9 K CB -0.098 32.405 32.500 0.004 0.000 0.713 9 K HN 0.129 nan 8.250 nan 0.000 0.439 10 R N 0.801 121.305 120.500 0.006 0.000 2.073 10 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 10 R C 2.414 178.720 176.300 0.010 0.000 1.134 10 R CA 1.288 57.393 56.100 0.009 0.000 0.952 10 R CB -0.484 29.821 30.300 0.009 0.000 0.850 10 R HN 0.161 nan 8.270 nan 0.000 0.433 11 L N 0.197 121.425 121.223 0.008 0.000 2.042 11 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 11 L C 2.727 179.602 176.870 0.008 0.000 1.076 11 L CA 1.312 56.157 54.840 0.008 0.000 0.749 11 L CB -0.710 41.351 42.059 0.002 0.000 0.893 11 L HN 0.287 nan 8.230 nan 0.000 0.432 12 A N 0.229 123.053 122.820 0.006 0.000 1.883 12 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 12 A C 2.406 179.997 177.584 0.012 0.000 1.186 12 A CA 2.235 54.276 52.037 0.007 0.000 0.624 12 A CB -0.537 18.466 19.000 0.005 0.000 0.822 12 A HN 0.350 nan 8.150 nan 0.000 0.444 13 K N -0.391 120.017 120.400 0.013 0.000 2.009 13 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 13 K C 1.944 178.555 176.600 0.019 0.000 1.049 13 K CA 1.617 57.913 56.287 0.016 0.000 0.929 13 K CB -0.380 32.129 32.500 0.015 0.000 0.714 13 K HN 0.466 nan 8.250 nan 0.000 0.440 14 L N 0.889 122.124 121.223 0.019 0.000 2.081 14 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 14 L C 2.291 179.178 176.870 0.028 0.000 1.080 14 L CA 1.695 56.550 54.840 0.024 0.000 0.754 14 L CB -0.530 41.544 42.059 0.025 0.000 0.893 14 L HN 0.399 nan 8.230 nan 0.000 0.433 15 D N -0.124 120.290 120.400 0.025 0.000 2.117 15 D HA -0.227 4.413 4.640 -0.000 0.000 0.198 15 D C 1.934 178.251 176.300 0.028 0.000 0.982 15 D CA 1.448 55.465 54.000 0.027 0.000 0.828 15 D CB -0.073 40.738 40.800 0.018 0.000 0.967 15 D HN 0.234 nan 8.370 nan 0.000 0.464 16 N N -0.653 118.061 118.700 0.024 0.000 2.120 16 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 16 N C 1.724 177.249 175.510 0.026 0.000 1.024 16 N CA 0.708 53.773 53.050 0.025 0.000 0.852 16 N CB 0.001 38.502 38.487 0.023 0.000 1.003 16 N HN 0.293 nan 8.380 nan 0.000 0.424 17 Q N 0.144 119.959 119.800 0.025 0.000 2.364 17 Q HA -0.070 4.270 4.340 -0.000 0.000 0.209 17 Q C 0.896 176.910 176.000 0.024 0.000 0.977 17 Q CA 0.672 56.489 55.803 0.023 0.000 0.885 17 Q CB -0.229 28.524 28.738 0.024 0.000 0.941 17 Q HN 0.457 nan 8.270 nan 0.000 0.464 18 N N 0.902 119.619 118.700 0.030 0.000 2.434 18 N HA -0.033 4.707 4.740 -0.000 0.000 0.196 18 N C -0.058 175.470 175.510 0.031 0.000 1.183 18 N CA -0.330 52.742 53.050 0.035 0.000 0.849 18 N CB 0.400 38.918 38.487 0.051 0.000 0.992 18 N HN 0.137 nan 8.380 nan 0.000 0.460 19 S N -0.444 115.270 115.700 0.023 0.000 2.681 19 S HA 0.281 4.751 4.470 -0.000 0.000 0.270 19 S C 0.165 174.766 174.600 0.002 0.000 1.209 19 S CA -0.814 57.398 58.200 0.019 0.000 0.988 19 S CB 1.949 65.164 63.200 0.024 0.000 1.006 19 S HN 0.217 nan 8.310 nan 0.000 0.558 20 R N -0.318 120.179 120.500 -0.004 0.000 2.549 20 R HA 0.537 4.877 4.340 -0.000 0.000 0.267 20 R C -1.073 175.199 176.300 -0.046 0.000 1.045 20 R CA -0.770 55.313 56.100 -0.028 0.000 1.115 20 R CB 0.755 31.041 30.300 -0.023 0.000 1.121 20 R HN 0.594 nan 8.270 nan 0.000 0.543 21 V N 5.481 125.346 119.914 -0.082 0.000 2.450 21 V HA 0.113 4.233 4.120 -0.000 0.000 0.281 21 V C -1.684 174.325 176.094 -0.142 0.000 1.019 21 V CA -1.065 61.159 62.300 -0.128 0.000 1.062 21 V CB 0.310 32.040 31.823 -0.154 0.000 0.979 21 V HN 0.836 nan 8.190 nan 0.000 0.477 22 P HA -0.009 nan 4.420 nan 0.000 0.264 22 P C 0.748 177.924 177.300 -0.208 0.000 1.179 22 P CA 0.272 63.295 63.100 -0.128 0.000 0.763 22 P CB 0.836 32.504 31.700 -0.054 0.000 0.806 23 A N 4.850 127.654 122.820 -0.028 0.000 1.917 23 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 23 A C 1.992 179.580 177.584 0.006 0.000 1.182 23 A CA 1.693 53.727 52.037 -0.005 0.000 0.633 23 A CB -1.606 17.432 19.000 0.063 0.000 0.819 23 A HN 0.853 nan 8.150 nan 0.000 0.448 24 W N -0.174 121.126 121.300 -0.001 0.000 2.421 24 W HA -0.026 4.634 4.660 -0.000 0.000 0.270 24 W C 1.091 177.610 176.519 0.001 0.000 1.233 24 W CA 1.264 58.609 57.345 0.000 0.000 1.226 24 W CB -1.126 28.335 29.460 0.001 0.000 1.121 24 W HN 0.122 nan 8.180 nan 0.000 0.579 25 V N 2.121 121.523 119.914 -0.854 0.000 2.809 25 V HA -0.271 3.849 4.120 -0.000 0.000 0.256 25 V C 2.629 178.528 176.094 -0.325 0.000 1.080 25 V CA 1.489 63.296 62.300 -0.821 0.000 1.102 25 V CB -0.576 30.680 31.823 -0.945 0.000 0.705 25 V HN 0.052 nan 8.190 nan 0.000 0.475 26 M N -0.625 118.848 119.600 -0.211 0.000 2.156 26 M HA -0.012 4.468 4.480 -0.000 0.000 0.264 26 M C 2.156 178.427 176.300 -0.048 0.000 1.067 26 M CA 1.725 56.960 55.300 -0.108 0.000 1.131 26 M CB -0.917 31.637 32.600 -0.076 0.000 1.368 26 M HN 0.283 nan 8.290 nan 0.000 0.416 27 L N -0.206 121.013 121.223 -0.007 0.000 2.072 27 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 27 L C 2.537 179.433 176.870 0.044 0.000 1.079 27 L CA 1.073 55.934 54.840 0.035 0.000 0.752 27 L CB -0.694 41.411 42.059 0.077 0.000 0.906 27 L HN 0.301 nan 8.230 nan 0.000 0.436 28 K N 0.162 120.599 120.400 0.062 0.000 2.283 28 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 28 K C 1.572 178.187 176.600 0.025 0.000 1.048 28 K CA 1.616 57.952 56.287 0.082 0.000 0.948 28 K CB 0.109 32.707 32.500 0.164 0.000 0.742 28 K HN 0.398 nan 8.250 nan 0.000 0.458 29 T N -2.709 111.834 114.554 -0.019 0.000 3.085 29 T HA 0.104 4.454 4.350 -0.000 0.000 0.264 29 T C -0.139 174.552 174.700 -0.016 0.000 1.019 29 T CA -0.174 61.911 62.100 -0.025 0.000 0.910 29 T CB 0.150 68.984 68.868 -0.057 0.000 1.059 29 T HN 0.147 nan 8.240 nan 0.000 0.542 30 D N 1.992 122.387 120.400 -0.008 0.000 2.811 30 D HA -0.158 4.482 4.640 -0.000 0.000 0.231 30 D C 0.206 176.499 176.300 -0.012 0.000 1.157 30 D CA 1.692 55.690 54.000 -0.004 0.000 0.716 30 D CB -1.283 39.518 40.800 0.002 0.000 1.077 30 D HN 0.856 nan 8.370 nan 0.000 0.428 36 N N 2.317 120.805 118.700 -0.354 0.000 2.546 36 N HA 0.137 4.877 4.740 -0.000 0.000 0.238 36 N C -0.107 175.241 175.510 -0.270 0.000 0.984 36 N CA -0.154 52.739 53.050 -0.261 0.000 0.935 36 N CB 0.636 39.050 38.487 -0.122 0.000 1.122 36 N HN 0.608 nan 8.380 nan 0.000 0.510 37 H N 1.447 120.509 119.070 -0.014 0.000 2.563 37 H HA 0.115 4.671 4.556 0.000 0.000 0.272 37 H C 0.432 175.757 175.328 -0.005 0.000 1.005 37 H CA 0.810 56.851 56.048 -0.010 0.000 1.171 37 H CB 0.596 30.351 29.762 -0.012 0.000 1.351 37 H HN 0.382 nan 8.280 nan 0.000 0.602 38 K N 0.987 121.426 120.400 0.064 0.000 2.498 38 K HA 0.161 4.481 4.320 -0.000 0.000 0.207 38 K C -0.110 176.508 176.600 0.031 0.000 1.033 38 K CA -0.222 56.094 56.287 0.049 0.000 1.138 38 K CB 0.679 33.205 32.500 0.043 0.000 0.860 38 K HN 0.186 nan 8.250 nan 0.000 0.490 39 R N 1.910 122.421 120.500 0.018 0.000 2.449 39 R HA 0.098 4.438 4.340 -0.000 0.000 0.296 39 R C 0.098 176.421 176.300 0.038 0.000 1.047 39 R CA 0.328 56.441 56.100 0.021 0.000 1.018 39 R CB 0.439 30.739 30.300 0.001 0.000 0.962 39 R HN 0.058 nan 8.270 nan 0.000 0.428 40 R N 2.440 122.973 120.500 0.056 0.000 2.483 40 R HA 0.144 4.484 4.340 -0.000 0.000 0.303 40 R C -1.312 175.052 176.300 0.107 0.000 0.987 40 R CA -0.806 55.335 56.100 0.067 0.000 0.881 40 R CB 0.923 31.256 30.300 0.055 0.000 1.177 40 R HN 0.599 nan 8.270 nan 0.000 0.451 41 H N 4.564 123.618 119.070 -0.028 0.000 2.525 41 H HA 0.099 4.655 4.556 -0.000 0.000 0.339 41 H C 0.959 176.251 175.328 -0.061 0.000 1.109 41 H CA -0.336 55.662 56.048 -0.082 0.000 1.352 41 H CB 0.665 30.297 29.762 -0.217 0.000 1.461 41 H HN 0.732 nan 8.280 nan 0.000 0.533 42 W N 4.460 125.443 121.300 -0.528 0.000 2.374 42 W HA -0.129 4.531 4.660 -0.000 0.000 0.288 42 W C 1.210 177.575 176.519 -0.257 0.000 1.218 42 W CA 0.827 57.969 57.345 -0.338 0.000 1.245 42 W CB -0.340 28.925 29.460 -0.324 0.000 1.126 42 W HN 0.558 nan 8.180 nan 0.000 0.545 43 R N 0.294 120.097 120.500 -1.162 0.000 2.064 43 R HA 0.009 4.349 4.340 -0.000 0.000 0.221 43 R C 2.666 178.816 176.300 -0.251 0.000 1.136 43 R CA 0.554 56.193 56.100 -0.767 0.000 0.980 43 R CB -0.180 29.313 30.300 -1.345 0.000 0.876 43 R HN -0.204 nan 8.270 nan 0.000 0.437 44 R N 0.621 121.059 120.500 -0.103 0.000 2.148 44 R HA 0.090 4.430 4.340 -0.000 0.000 0.223 44 R C 0.247 176.531 176.300 -0.027 0.000 1.088 44 R CA 0.643 56.715 56.100 -0.048 0.000 0.985 44 R CB -0.394 29.883 30.300 -0.039 0.000 0.880 44 R HN 0.291 nan 8.270 nan 0.000 0.451 45 N N 0.409 119.099 118.700 -0.016 0.000 2.563 45 N HA 0.116 4.856 4.740 -0.000 0.000 0.288 45 N C -1.007 174.511 175.510 0.014 0.000 1.246 45 N CA -0.372 52.682 53.050 0.006 0.000 0.946 45 N CB 1.428 39.929 38.487 0.023 0.000 1.213 45 N HN -0.050 nan 8.380 nan 0.000 0.578 46 D N 0.167 120.580 120.400 0.021 0.000 2.896 46 D HA 0.201 4.841 4.640 -0.000 0.000 0.241 46 D C -0.538 175.779 176.300 0.028 0.000 1.188 46 D CA -0.242 53.774 54.000 0.027 0.000 0.879 46 D CB 1.916 42.728 40.800 0.021 0.000 1.553 46 D HN 0.532 nan 8.370 nan 0.000 0.515 47 T N 0.924 115.497 114.554 0.032 0.000 2.810 47 T HA 0.369 4.719 4.350 -0.000 0.000 0.277 47 T C 0.339 175.052 174.700 0.022 0.000 0.973 47 T CA -0.549 61.567 62.100 0.028 0.000 0.949 47 T CB 1.380 70.266 68.868 0.030 0.000 1.075 47 T HN 0.179 nan 8.240 nan 0.000 0.537 48 D N 0.070 120.481 120.400 0.018 0.000 2.451 48 D HA 0.548 5.188 4.640 -0.000 0.000 0.259 48 D C 0.224 176.532 176.300 0.014 0.000 1.201 48 D CA 0.002 54.011 54.000 0.015 0.000 1.028 48 D CB 0.317 41.124 40.800 0.013 0.000 1.095 48 D HN 0.872 nan 8.370 nan 0.000 0.539 49 E N 0.000 120.207 120.200 0.011 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.010 0.000 0.976 49 E CB 0.000 29.706 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440