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 1jm0_1_C DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQAIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.315 176.300 0.024 0.000 2.045 1 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1 D CB 0.000 40.837 40.800 0.062 0.000 0.688 2 Y N 1.760 122.066 120.300 0.010 0.000 2.207 2 Y HA 0.035 4.585 4.550 0.000 0.000 0.287 2 Y C 1.969 177.878 175.900 0.015 0.000 1.156 2 Y CA 1.159 59.265 58.100 0.011 0.000 1.182 2 Y CB -0.834 37.630 38.460 0.007 0.000 0.979 2 Y HN -0.035 nan 8.280 nan 0.000 0.521 3 L N 0.492 121.303 121.223 -0.687 0.000 2.131 3 L HA -0.029 4.311 4.340 0.000 0.000 0.206 3 L C 2.574 179.333 176.870 -0.185 0.000 1.087 3 L CA 1.127 55.686 54.840 -0.469 0.000 0.767 3 L CB -0.454 41.272 42.059 -0.555 0.000 0.917 3 L HN 0.105 nan 8.230 nan 0.000 0.441 4 R N 0.048 120.460 120.500 -0.146 0.000 2.152 4 R HA -0.122 4.218 4.340 0.000 0.000 0.232 4 R C 2.013 178.299 176.300 -0.023 0.000 1.117 4 R CA 0.935 56.998 56.100 -0.061 0.000 0.981 4 R CB -0.327 29.948 30.300 -0.042 0.000 0.870 4 R HN 0.454 nan 8.270 nan 0.000 0.451 5 E N 1.099 121.294 120.200 -0.009 0.000 2.047 5 E HA -0.145 4.205 4.350 0.000 0.000 0.191 5 E C 2.125 178.739 176.600 0.024 0.000 0.987 5 E CA 0.984 57.396 56.400 0.020 0.000 0.799 5 E CB -0.133 29.595 29.700 0.048 0.000 0.752 5 E HN 0.293 nan 8.360 nan 0.000 0.449 6 L N 0.724 121.960 121.223 0.022 0.000 2.013 6 L HA -0.242 4.098 4.340 0.000 0.000 0.212 6 L C 2.689 179.579 176.870 0.033 0.000 1.073 6 L CA 0.778 55.637 54.840 0.032 0.000 0.753 6 L CB -0.475 41.600 42.059 0.028 0.000 0.890 6 L HN 0.176 nan 8.230 nan 0.000 0.432 7 L N 0.129 121.361 121.223 0.015 0.000 2.083 7 L HA -0.219 4.121 4.340 0.000 0.000 0.209 7 L C 2.555 179.442 176.870 0.027 0.000 1.083 7 L CA 1.776 56.630 54.840 0.024 0.000 0.752 7 L CB -0.564 41.499 42.059 0.007 0.000 0.899 7 L HN 0.120 nan 8.230 nan 0.000 0.433 8 K N -0.675 119.737 120.400 0.020 0.000 2.032 8 K HA -0.186 4.134 4.320 0.000 0.000 0.209 8 K C 2.070 178.688 176.600 0.029 0.000 1.048 8 K CA 1.943 58.243 56.287 0.021 0.000 0.927 8 K CB -0.250 32.261 32.500 0.017 0.000 0.712 8 K HN 0.404 nan 8.250 nan 0.000 0.441 9 L N 0.779 122.024 121.223 0.036 0.000 2.093 9 L HA -0.159 4.182 4.340 0.000 0.000 0.208 9 L C 2.425 179.332 176.870 0.062 0.000 1.085 9 L CA 0.913 55.780 54.840 0.044 0.000 0.755 9 L CB -0.406 41.682 42.059 0.048 0.000 0.904 9 L HN 0.236 nan 8.230 nan 0.000 0.435 10 E N 0.445 120.688 120.200 0.072 0.000 2.051 10 E HA -0.197 4.153 4.350 0.000 0.000 0.192 10 E C 2.364 179.007 176.600 0.072 0.000 0.991 10 E CA 1.185 57.640 56.400 0.092 0.000 0.799 10 E CB -0.303 29.459 29.700 0.104 0.000 0.748 10 E HN 0.486 nan 8.360 nan 0.000 0.449 11 L N 0.995 122.248 121.223 0.049 0.000 2.046 11 L HA -0.229 4.112 4.340 0.000 0.000 0.208 11 L C 2.947 179.838 176.870 0.035 0.000 1.077 11 L CA 1.412 56.273 54.840 0.036 0.000 0.747 11 L CB -0.476 41.597 42.059 0.024 0.000 0.896 11 L HN 0.187 nan 8.230 nan 0.000 0.432 12 Q N 0.301 120.119 119.800 0.030 0.000 2.077 12 Q HA -0.277 4.063 4.340 0.000 0.000 0.206 12 Q C 2.232 178.241 176.000 0.015 0.000 0.989 12 Q CA 2.152 57.965 55.803 0.017 0.000 0.853 12 Q CB -0.157 28.587 28.738 0.010 0.000 0.907 12 Q HN 0.496 nan 8.270 nan 0.000 0.418 13 A N 0.832 123.678 122.820 0.044 0.000 1.902 13 A HA -0.160 4.160 4.320 0.000 0.000 0.217 13 A C 2.057 179.718 177.584 0.129 0.000 1.181 13 A CA 1.422 53.492 52.037 0.055 0.000 0.623 13 A CB -0.712 18.390 19.000 0.170 0.000 0.818 13 A HN 0.522 nan 8.150 nan 0.000 0.443 14 I N -0.558 120.101 120.570 0.148 0.000 2.264 14 I HA -0.296 3.874 4.170 0.000 0.000 0.248 14 I C 2.576 178.754 176.117 0.102 0.000 1.111 14 I CA 1.801 63.190 61.300 0.149 0.000 1.382 14 I CB -0.172 37.872 38.000 0.073 0.000 1.060 14 I HN 0.361 nan 8.210 nan 0.000 0.418 15 K N 0.261 120.691 120.400 0.049 0.000 2.057 15 K HA -0.214 4.106 4.320 0.000 0.000 0.207 15 K C 2.197 178.800 176.600 0.006 0.000 1.049 15 K CA 1.279 57.580 56.287 0.023 0.000 0.931 15 K CB 0.084 32.588 32.500 0.007 0.000 0.714 15 K HN 0.274 nan 8.250 nan 0.000 0.440 16 Q N -0.609 119.165 119.800 -0.044 0.000 2.123 16 Q HA -0.142 4.198 4.340 0.000 0.000 0.199 16 Q C 2.016 177.951 176.000 -0.109 0.000 0.966 16 Q CA 1.418 57.152 55.803 -0.115 0.000 0.845 16 Q CB -0.411 28.201 28.738 -0.209 0.000 0.907 16 Q HN 0.492 nan 8.270 nan 0.000 0.439 17 Y N 0.934 121.234 120.300 0.000 0.000 2.181 17 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 17 Y C 2.639 178.540 175.900 0.002 0.000 1.146 17 Y CA 1.079 59.178 58.100 -0.002 0.000 1.164 17 Y CB -0.003 38.450 38.460 -0.012 0.000 0.982 17 Y HN 0.068 nan 8.280 nan 0.000 0.515 18 R N 0.112 120.699 120.500 0.145 0.000 2.096 18 R HA -0.170 4.170 4.340 0.000 0.000 0.235 18 R C 2.072 178.413 176.300 0.068 0.000 1.127 18 R CA 1.581 57.732 56.100 0.084 0.000 0.968 18 R CB -0.252 30.082 30.300 0.056 0.000 0.861 18 R HN 0.472 nan 8.270 nan 0.000 0.440 19 E N 0.394 120.627 120.200 0.054 0.000 2.038 19 E HA -0.218 4.132 4.350 0.000 0.000 0.195 19 E C 2.090 178.735 176.600 0.075 0.000 1.000 19 E CA 1.252 57.682 56.400 0.050 0.000 0.803 19 E CB -0.145 29.567 29.700 0.020 0.000 0.750 19 E HN 0.351 nan 8.360 nan 0.000 0.448 20 A N 1.315 124.172 122.820 0.062 0.000 1.869 20 A HA -0.230 4.090 4.320 0.000 0.000 0.218 20 A C 2.174 179.825 177.584 0.113 0.000 1.203 20 A CA 1.590 53.676 52.037 0.080 0.000 0.638 20 A CB -0.996 18.048 19.000 0.074 0.000 0.831 20 A HN 0.215 nan 8.150 nan 0.000 0.450 21 L N 0.307 121.590 121.223 0.100 0.000 2.549 21 L HA -0.177 4.163 4.340 0.000 0.000 0.230 21 L C 2.471 179.380 176.870 0.065 0.000 1.162 21 L CA 1.294 56.181 54.840 0.078 0.000 0.834 21 L CB -0.551 41.545 42.059 0.061 0.000 0.947 21 L HN 0.737 nan 8.230 nan 0.000 0.452 22 E N -1.177 119.070 120.200 0.080 0.000 2.371 22 E HA -0.196 4.154 4.350 0.000 0.000 0.194 22 E C 1.743 178.361 176.600 0.030 0.000 1.012 22 E CA 0.787 57.215 56.400 0.045 0.000 0.860 22 E CB -0.107 29.621 29.700 0.047 0.000 0.811 22 E HN 0.515 nan 8.360 nan 0.000 0.502 23 Y N 0.676 120.980 120.300 0.007 0.000 2.441 23 Y HA 0.223 4.773 4.550 0.000 0.000 0.288 23 Y C 0.759 176.662 175.900 0.006 0.000 1.118 23 Y CA 0.395 58.498 58.100 0.005 0.000 1.215 23 Y CB 1.424 39.886 38.460 0.004 0.000 1.118 23 Y HN -0.028 nan 8.280 nan 0.000 0.547 24 V N 0.773 120.794 119.914 0.178 0.000 2.789 24 V HA 0.481 4.601 4.120 0.000 0.000 0.311 24 V C -1.534 174.598 176.094 0.065 0.000 1.073 24 V CA -0.987 61.378 62.300 0.110 0.000 0.921 24 V CB 1.914 33.804 31.823 0.113 0.000 1.009 24 V HN -0.096 nan 8.190 nan 0.000 0.426 25 K N 6.317 126.741 120.400 0.040 0.000 2.244 25 K HA 0.562 4.882 4.320 0.000 0.000 0.263 25 K C -0.877 175.739 176.600 0.026 0.000 1.103 25 K CA 0.160 56.462 56.287 0.025 0.000 0.966 25 K CB 0.256 32.763 32.500 0.011 0.000 1.429 25 K HN 0.635 nan 8.250 nan 0.000 0.434 26 L N 4.832 126.074 121.223 0.031 0.000 2.294 26 L HA 0.334 4.674 4.340 0.000 0.000 0.283 26 L C -1.510 175.368 176.870 0.013 0.000 1.015 26 L CA -2.097 52.758 54.840 0.026 0.000 0.831 26 L CB 1.812 43.894 42.059 0.037 0.000 1.217 26 L HN 0.312 nan 8.230 nan 0.000 0.420 27 P HA -0.174 nan 4.420 nan 0.000 0.218 27 P C 1.711 178.998 177.300 -0.022 0.000 1.148 27 P CA 0.682 63.775 63.100 -0.011 0.000 0.822 27 P CB 0.428 32.121 31.700 -0.011 0.000 0.784 28 V N -0.279 119.628 119.914 -0.013 0.000 2.324 28 V HA -0.252 3.868 4.120 0.000 0.000 0.250 28 V C 2.113 178.179 176.094 -0.046 0.000 1.060 28 V CA 1.806 64.093 62.300 -0.023 0.000 1.042 28 V CB -1.017 30.805 31.823 -0.003 0.000 0.650 28 V HN 0.003 nan 8.190 nan 0.000 0.450 29 L N 0.023 121.237 121.223 -0.014 0.000 2.093 29 L HA -0.047 4.293 4.340 0.000 0.000 0.208 29 L C 2.814 179.620 176.870 -0.107 0.000 1.085 29 L CA 1.448 56.273 54.840 -0.026 0.000 0.755 29 L CB -0.998 41.126 42.059 0.107 0.000 0.904 29 L HN 0.408 nan 8.230 nan 0.000 0.435 30 A N 0.498 123.282 122.820 -0.061 0.000 1.940 30 A HA -0.264 4.056 4.320 0.000 0.000 0.219 30 A C 2.335 179.845 177.584 -0.124 0.000 1.176 30 A CA 2.155 54.146 52.037 -0.077 0.000 0.631 30 A CB -0.367 18.606 19.000 -0.046 0.000 0.814 30 A HN 0.272 nan 8.150 nan 0.000 0.446 31 K N 0.035 120.361 120.400 -0.123 0.000 2.116 31 K HA 0.101 4.421 4.320 0.000 0.000 0.203 31 K C 1.584 178.060 176.600 -0.207 0.000 1.052 31 K CA 1.223 57.429 56.287 -0.135 0.000 0.952 31 K CB -0.458 31.985 32.500 -0.095 0.000 0.729 31 K HN 0.467 nan 8.250 nan 0.000 0.446 32 I N 0.680 121.086 120.570 -0.273 0.000 2.226 32 I HA -0.267 3.903 4.170 0.000 0.000 0.245 32 I C 2.265 178.082 176.117 -0.500 0.000 1.100 32 I CA 0.960 62.013 61.300 -0.411 0.000 1.374 32 I CB -0.263 37.373 38.000 -0.606 0.000 1.057 32 I HN 0.212 nan 8.210 nan 0.000 0.413 33 L N 0.788 121.710 121.223 -0.501 0.000 2.043 33 L HA -0.301 4.039 4.340 0.000 0.000 0.212 33 L C 2.581 179.302 176.870 -0.248 0.000 1.075 33 L CA 1.943 56.587 54.840 -0.327 0.000 0.752 33 L CB -0.392 41.562 42.059 -0.174 0.000 0.891 33 L HN 0.382 nan 8.230 nan 0.000 0.432 34 E N -0.290 119.774 120.200 -0.227 0.000 2.077 34 E HA -0.272 4.079 4.350 0.000 0.000 0.193 34 E C 1.654 178.075 176.600 -0.299 0.000 0.989 34 E CA 1.642 57.915 56.400 -0.213 0.000 0.800 34 E CB 0.078 29.676 29.700 -0.170 0.000 0.746 34 E HN 0.517 nan 8.360 nan 0.000 0.452 35 D N 0.573 120.763 120.400 -0.351 0.000 2.123 35 D HA -0.173 4.467 4.640 0.000 0.000 0.196 35 D C 1.836 177.625 176.300 -0.853 0.000 0.992 35 D CA 1.013 54.695 54.000 -0.531 0.000 0.833 35 D CB -0.179 40.358 40.800 -0.437 0.000 0.954 35 D HN 0.255 nan 8.370 nan 0.000 0.455 36 E N 0.796 120.650 120.200 -0.577 0.000 2.150 36 E HA -0.122 4.228 4.350 0.000 0.000 0.193 36 E C 1.969 178.415 176.600 -0.257 0.000 0.985 36 E CA 0.486 56.642 56.400 -0.405 0.000 0.814 36 E CB -0.243 29.382 29.700 -0.125 0.000 0.752 36 E HN 0.528 nan 8.360 nan 0.000 0.466 37 E N 1.119 121.171 120.200 -0.246 0.000 2.110 37 E HA -0.165 4.185 4.350 0.000 0.000 0.193 37 E C 2.100 178.559 176.600 -0.235 0.000 0.988 37 E CA 0.930 57.222 56.400 -0.179 0.000 0.804 37 E CB -0.066 29.543 29.700 -0.151 0.000 0.745 37 E HN 0.127 nan 8.360 nan 0.000 0.458 38 K N 0.767 120.942 120.400 -0.376 0.000 2.026 38 K HA -0.206 4.114 4.320 0.000 0.000 0.208 38 K C 1.852 178.122 176.600 -0.550 0.000 1.048 38 K CA 1.573 57.523 56.287 -0.561 0.000 0.929 38 K CB -0.163 31.906 32.500 -0.720 0.000 0.713 38 K HN 0.318 nan 8.250 nan 0.000 0.439 39 H N 0.438 119.282 119.070 -0.377 0.000 2.319 39 H HA -0.155 4.401 4.556 0.000 0.000 0.297 39 H C 2.294 177.613 175.328 -0.015 0.000 1.097 39 H CA 1.563 57.553 56.048 -0.096 0.000 1.285 39 H CB -0.091 29.671 29.762 0.001 0.000 1.368 39 H HN 0.191 nan 8.280 nan 0.000 0.495 40 I N 1.110 121.717 120.570 0.062 0.000 2.163 40 I HA -0.263 3.907 4.170 0.000 0.000 0.243 40 I C 2.240 178.378 176.117 0.035 0.000 1.085 40 I CA 1.466 62.791 61.300 0.041 0.000 1.347 40 I CB -0.396 37.608 38.000 0.006 0.000 1.044 40 I HN 0.400 nan 8.210 nan 0.000 0.408 41 E N -0.027 120.155 120.200 -0.030 0.000 2.085 41 E HA -0.249 4.101 4.350 0.000 0.000 0.194 41 E C 2.097 178.781 176.600 0.140 0.000 0.994 41 E CA 1.424 57.822 56.400 -0.002 0.000 0.801 41 E CB -0.157 29.488 29.700 -0.092 0.000 0.743 41 E HN 0.511 nan 8.360 nan 0.000 0.453 42 W N 0.851 122.173 121.300 0.037 0.000 2.381 42 W HA -0.049 4.611 4.660 -0.000 0.000 0.301 42 W C 2.061 178.585 176.519 0.007 0.000 1.205 42 W CA 0.561 57.921 57.345 0.026 0.000 1.285 42 W CB -0.872 28.613 29.460 0.041 0.000 1.133 42 W HN 0.104 nan 8.180 nan 0.000 0.521 43 L N -0.146 121.224 121.223 0.245 0.000 2.056 43 L HA -0.183 4.157 4.340 0.000 0.000 0.207 43 L C 2.288 179.199 176.870 0.068 0.000 1.078 43 L CA 1.392 56.300 54.840 0.114 0.000 0.749 43 L CB -0.770 41.335 42.059 0.078 0.000 0.901 43 L HN -0.042 nan 8.230 nan 0.000 0.433 44 E N -0.594 119.651 120.200 0.075 0.000 2.118 44 E HA -0.199 4.151 4.350 0.000 0.000 0.195 44 E C 2.056 178.685 176.600 0.049 0.000 0.992 44 E CA 1.727 58.154 56.400 0.045 0.000 0.804 44 E CB -0.066 29.657 29.700 0.037 0.000 0.741 44 E HN 0.446 nan 8.360 nan 0.000 0.458 45 T N 1.069 115.674 114.554 0.084 0.000 2.821 45 T HA -0.092 4.258 4.350 0.000 0.000 0.267 45 T C 1.893 176.615 174.700 0.038 0.000 1.046 45 T CA 0.808 62.950 62.100 0.071 0.000 1.139 45 T CB -0.099 68.837 68.868 0.113 0.000 0.871 45 T HN 0.125 nan 8.240 nan 0.000 0.454 46 I N 0.516 121.106 120.570 0.033 0.000 2.546 46 I HA -0.022 4.148 4.170 0.000 0.000 0.255 46 I C 1.829 177.936 176.117 -0.016 0.000 1.163 46 I CA 0.962 62.263 61.300 0.002 0.000 1.457 46 I CB -0.231 37.762 38.000 -0.012 0.000 1.092 46 I HN 0.176 nan 8.210 nan 0.000 0.434 47 L N 0.457 121.669 121.223 -0.018 0.000 2.599 47 L HA 0.198 4.538 4.340 0.000 0.000 0.230 47 L C 1.132 177.996 176.870 -0.011 0.000 1.141 47 L CA 0.113 54.935 54.840 -0.031 0.000 0.877 47 L CB -0.663 41.374 42.059 -0.036 0.000 1.009 47 L HN 0.448 nan 8.230 nan 0.000 0.447 48 G N 0.000 108.801 108.800 0.002 0.000 5.446 48 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 48 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 48 G CA 0.000 45.104 45.100 0.007 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925