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_A 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 0.000 176.295 176.300 -0.009 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.843 40.800 0.071 0.000 0.688 2 Y N 1.630 121.938 120.300 0.012 0.000 2.224 2 Y HA 0.067 4.617 4.550 0.001 0.000 0.289 2 Y C 1.965 177.875 175.900 0.017 0.000 1.146 2 Y CA 1.135 59.243 58.100 0.013 0.000 1.182 2 Y CB -0.800 37.666 38.460 0.011 0.000 0.983 2 Y HN 0.011 nan 8.280 nan 0.000 0.524 3 L N 0.279 121.034 121.223 -0.781 0.000 2.027 3 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 3 L C 2.829 179.582 176.870 -0.195 0.000 1.074 3 L CA 1.361 55.920 54.840 -0.470 0.000 0.745 3 L CB -0.510 41.222 42.059 -0.544 0.000 0.898 3 L HN 0.147 nan 8.230 nan 0.000 0.433 4 R N -0.188 120.211 120.500 -0.168 0.000 2.105 4 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 4 R C 2.212 178.491 176.300 -0.036 0.000 1.135 4 R CA 1.167 57.222 56.100 -0.074 0.000 0.967 4 R CB -0.181 30.086 30.300 -0.055 0.000 0.861 4 R HN 0.374 nan 8.270 nan 0.000 0.442 5 E N 0.692 120.877 120.200 -0.025 0.000 2.072 5 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 5 E C 2.134 178.746 176.600 0.020 0.000 0.985 5 E CA 0.964 57.372 56.400 0.012 0.000 0.801 5 E CB -0.124 29.601 29.700 0.041 0.000 0.750 5 E HN 0.378 nan 8.360 nan 0.000 0.452 6 L N 0.436 121.669 121.223 0.016 0.000 2.093 6 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 6 L C 2.581 179.469 176.870 0.029 0.000 1.085 6 L CA 0.425 55.284 54.840 0.032 0.000 0.755 6 L CB -0.457 41.623 42.059 0.035 0.000 0.904 6 L HN 0.120 nan 8.230 nan 0.000 0.435 7 L N 0.232 121.463 121.223 0.012 0.000 2.012 7 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 7 L C 2.521 179.404 176.870 0.021 0.000 1.073 7 L CA 1.861 56.712 54.840 0.018 0.000 0.748 7 L CB -0.496 41.565 42.059 0.004 0.000 0.891 7 L HN 0.098 nan 8.230 nan 0.000 0.431 8 K N -0.779 119.630 120.400 0.015 0.000 2.097 8 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 8 K C 2.067 178.682 176.600 0.025 0.000 1.049 8 K CA 1.616 57.913 56.287 0.017 0.000 0.933 8 K CB -0.331 32.177 32.500 0.012 0.000 0.717 8 K HN 0.358 nan 8.250 nan 0.000 0.442 9 L N 1.086 122.328 121.223 0.033 0.000 2.131 9 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 9 L C 2.328 179.232 176.870 0.057 0.000 1.092 9 L CA 1.020 55.885 54.840 0.042 0.000 0.759 9 L CB -0.366 41.722 42.059 0.049 0.000 0.903 9 L HN 0.186 nan 8.230 nan 0.000 0.435 10 E N 0.280 120.517 120.200 0.061 0.000 2.072 10 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 10 E C 2.387 179.019 176.600 0.054 0.000 0.985 10 E CA 0.978 57.422 56.400 0.074 0.000 0.801 10 E CB -0.192 29.552 29.700 0.074 0.000 0.750 10 E HN 0.503 nan 8.360 nan 0.000 0.452 11 L N 0.849 122.094 121.223 0.036 0.000 2.042 11 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 11 L C 2.859 179.746 176.870 0.029 0.000 1.076 11 L CA 1.348 56.203 54.840 0.026 0.000 0.749 11 L CB -0.433 41.636 42.059 0.016 0.000 0.893 11 L HN 0.179 nan 8.230 nan 0.000 0.432 12 Q N 0.001 119.818 119.800 0.028 0.000 2.084 12 Q HA -0.215 4.124 4.340 -0.000 0.000 0.202 12 Q C 2.275 178.289 176.000 0.023 0.000 0.978 12 Q CA 1.725 57.538 55.803 0.017 0.000 0.844 12 Q CB -0.037 28.707 28.738 0.011 0.000 0.898 12 Q HN 0.514 nan 8.270 nan 0.000 0.426 13 A N 0.627 123.483 122.820 0.060 0.000 1.930 13 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 13 A C 1.969 179.667 177.584 0.189 0.000 1.175 13 A CA 1.108 53.213 52.037 0.114 0.000 0.627 13 A CB -0.579 18.560 19.000 0.232 0.000 0.815 13 A HN 0.472 nan 8.150 nan 0.000 0.443 14 I N -0.288 120.363 120.570 0.135 0.000 2.208 14 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 14 I C 2.547 178.717 176.117 0.088 0.000 1.097 14 I CA 1.915 63.283 61.300 0.112 0.000 1.363 14 I CB -0.226 37.800 38.000 0.042 0.000 1.051 14 I HN 0.411 nan 8.210 nan 0.000 0.413 15 K N 0.933 121.361 120.400 0.046 0.000 2.026 15 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 15 K C 2.132 178.738 176.600 0.010 0.000 1.048 15 K CA 1.640 57.941 56.287 0.023 0.000 0.929 15 K CB -0.083 32.420 32.500 0.006 0.000 0.713 15 K HN 0.370 nan 8.250 nan 0.000 0.439 16 Q N -0.820 118.963 119.800 -0.028 0.000 2.079 16 Q HA -0.173 4.166 4.340 -0.000 0.000 0.200 16 Q C 2.026 177.959 176.000 -0.112 0.000 0.974 16 Q CA 1.743 57.483 55.803 -0.104 0.000 0.840 16 Q CB -0.139 28.480 28.738 -0.199 0.000 0.898 16 Q HN 0.452 nan 8.270 nan 0.000 0.430 17 Y N 0.417 120.718 120.300 0.001 0.000 2.242 17 Y HA -0.123 4.425 4.550 -0.004 0.000 0.291 17 Y C 2.473 178.374 175.900 0.002 0.000 1.137 17 Y CA 0.891 58.992 58.100 0.000 0.000 1.181 17 Y CB 0.151 38.603 38.460 -0.013 0.000 0.989 17 Y HN 0.009 nan 8.280 nan 0.000 0.527 18 R N 0.217 120.807 120.500 0.150 0.000 2.096 18 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 18 R C 1.928 178.269 176.300 0.068 0.000 1.127 18 R CA 1.663 57.815 56.100 0.087 0.000 0.968 18 R CB -0.278 30.055 30.300 0.054 0.000 0.861 18 R HN 0.498 nan 8.270 nan 0.000 0.440 19 E N 0.339 120.569 120.200 0.050 0.000 2.072 19 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 19 E C 2.007 178.653 176.600 0.077 0.000 0.985 19 E CA 1.127 57.552 56.400 0.043 0.000 0.801 19 E CB -0.065 29.640 29.700 0.009 0.000 0.750 19 E HN 0.327 nan 8.360 nan 0.000 0.452 20 A N 1.301 124.166 122.820 0.075 0.000 1.902 20 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 20 A C 2.162 179.822 177.584 0.126 0.000 1.181 20 A CA 0.837 52.942 52.037 0.114 0.000 0.623 20 A CB -0.603 18.446 19.000 0.082 0.000 0.818 20 A HN 0.222 nan 8.150 nan 0.000 0.443 21 L N -0.674 120.614 121.223 0.107 0.000 2.042 21 L HA -0.216 4.123 4.340 -0.000 0.000 0.210 21 L C 2.570 179.473 176.870 0.056 0.000 1.076 21 L CA 2.185 57.068 54.840 0.070 0.000 0.749 21 L CB -0.411 41.685 42.059 0.061 0.000 0.893 21 L HN 0.577 nan 8.230 nan 0.000 0.432 22 E N -1.410 118.835 120.200 0.076 0.000 2.209 22 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 22 E C 1.803 178.474 176.600 0.119 0.000 0.993 22 E CA 1.418 57.864 56.400 0.077 0.000 0.819 22 E CB 0.026 29.770 29.700 0.075 0.000 0.745 22 E HN 0.542 nan 8.360 nan 0.000 0.477 23 Y N -0.713 119.591 120.300 0.007 0.000 2.396 23 Y HA 0.008 4.555 4.550 -0.004 0.000 0.292 23 Y C 1.681 177.584 175.900 0.006 0.000 1.128 23 Y CA 1.063 59.166 58.100 0.004 0.000 1.194 23 Y CB 0.271 38.731 38.460 -0.000 0.000 1.124 23 Y HN -0.024 nan 8.280 nan 0.000 0.543 24 V N -2.571 117.176 119.914 -0.278 0.000 3.643 24 V HA 0.328 4.447 4.120 -0.000 0.000 0.280 24 V C 0.544 176.538 176.094 -0.166 0.000 1.351 24 V CA 0.303 62.386 62.300 -0.361 0.000 1.073 24 V CB -0.314 31.364 31.823 -0.242 0.000 0.863 24 V HN 0.163 nan 8.190 nan 0.000 0.436 25 K N 0.935 121.284 120.400 -0.086 0.000 2.975 25 K HA -0.192 4.127 4.320 -0.000 0.000 0.257 25 K C -0.150 176.425 176.600 -0.041 0.000 1.005 25 K CA 1.024 57.281 56.287 -0.049 0.000 0.738 25 K CB -2.388 30.079 32.500 -0.054 0.000 1.236 25 K HN 0.678 nan 8.250 nan 0.000 0.483 26 L N -0.149 121.055 121.223 -0.031 0.000 2.360 26 L HA 0.110 4.450 4.340 -0.000 0.000 0.276 26 L C -0.889 175.972 176.870 -0.014 0.000 1.121 26 L CA -2.038 52.789 54.840 -0.021 0.000 0.845 26 L CB 0.530 42.584 42.059 -0.009 0.000 1.143 26 L HN -0.087 nan 8.230 nan 0.000 0.452 27 P HA -0.226 nan 4.420 nan 0.000 0.216 27 P C 1.730 179.013 177.300 -0.028 0.000 1.154 27 P CA 0.934 64.020 63.100 -0.023 0.000 0.865 27 P CB 0.273 31.959 31.700 -0.023 0.000 0.789 28 V N -0.757 119.144 119.914 -0.022 0.000 2.594 28 V HA -0.213 3.906 4.120 -0.000 0.000 0.253 28 V C 1.995 178.061 176.094 -0.046 0.000 1.069 28 V CA 1.595 63.877 62.300 -0.030 0.000 1.082 28 V CB -1.024 30.790 31.823 -0.015 0.000 0.680 28 V HN 0.035 nan 8.190 nan 0.000 0.469 29 L N -0.107 121.105 121.223 -0.019 0.000 2.141 29 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 29 L C 2.732 179.552 176.870 -0.084 0.000 1.094 29 L CA 1.356 56.187 54.840 -0.014 0.000 0.763 29 L CB -0.777 41.336 42.059 0.090 0.000 0.908 29 L HN 0.423 nan 8.230 nan 0.000 0.437 30 A N -0.350 122.434 122.820 -0.059 0.000 1.930 30 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 30 A C 2.394 179.910 177.584 -0.113 0.000 1.175 30 A CA 1.269 53.263 52.037 -0.072 0.000 0.627 30 A CB -0.307 18.666 19.000 -0.045 0.000 0.815 30 A HN 0.119 nan 8.150 nan 0.000 0.443 31 K N 0.401 120.734 120.400 -0.111 0.000 2.026 31 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 31 K C 1.768 178.251 176.600 -0.195 0.000 1.048 31 K CA 1.669 57.880 56.287 -0.127 0.000 0.929 31 K CB -0.565 31.878 32.500 -0.095 0.000 0.713 31 K HN 0.564 nan 8.250 nan 0.000 0.439 32 I N 0.950 121.363 120.570 -0.260 0.000 2.179 32 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 32 I C 2.418 178.255 176.117 -0.467 0.000 1.088 32 I CA 0.704 61.757 61.300 -0.412 0.000 1.357 32 I CB -0.344 37.264 38.000 -0.654 0.000 1.051 32 I HN 0.090 nan 8.210 nan 0.000 0.409 33 L N 1.185 122.158 121.223 -0.416 0.000 2.013 33 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 33 L C 2.521 179.247 176.870 -0.240 0.000 1.073 33 L CA 2.091 56.765 54.840 -0.277 0.000 0.753 33 L CB -0.759 41.217 42.059 -0.138 0.000 0.890 33 L HN 0.323 nan 8.230 nan 0.000 0.432 34 E N -0.939 119.131 120.200 -0.216 0.000 2.085 34 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 34 E C 1.667 178.082 176.600 -0.309 0.000 0.994 34 E CA 1.682 57.956 56.400 -0.211 0.000 0.801 34 E CB -0.116 29.488 29.700 -0.159 0.000 0.743 34 E HN 0.581 nan 8.360 nan 0.000 0.453 35 D N 0.439 120.615 120.400 -0.373 0.000 2.097 35 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 35 D C 1.903 177.655 176.300 -0.913 0.000 0.989 35 D CA 1.017 54.670 54.000 -0.579 0.000 0.827 35 D CB -0.170 40.354 40.800 -0.460 0.000 0.966 35 D HN 0.256 nan 8.370 nan 0.000 0.456 36 E N 0.855 120.688 120.200 -0.611 0.000 2.106 36 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 36 E C 1.992 178.389 176.600 -0.338 0.000 0.984 36 E CA 0.580 56.711 56.400 -0.448 0.000 0.806 36 E CB -0.286 29.311 29.700 -0.171 0.000 0.750 36 E HN 0.514 nan 8.360 nan 0.000 0.458 37 E N 0.971 120.993 120.200 -0.297 0.000 2.153 37 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 37 E C 2.087 178.512 176.600 -0.291 0.000 0.988 37 E CA 0.922 57.191 56.400 -0.220 0.000 0.811 37 E CB -0.050 29.548 29.700 -0.170 0.000 0.746 37 E HN 0.127 nan 8.360 nan 0.000 0.466 38 K N 0.529 120.651 120.400 -0.463 0.000 2.057 38 K HA -0.185 4.134 4.320 -0.000 0.000 0.207 38 K C 1.807 177.921 176.600 -0.810 0.000 1.049 38 K CA 1.456 57.335 56.287 -0.680 0.000 0.931 38 K CB -0.096 31.925 32.500 -0.798 0.000 0.714 38 K HN 0.317 nan 8.250 nan 0.000 0.440 39 H N 0.327 119.031 119.070 -0.611 0.000 2.352 39 H HA -0.122 4.435 4.556 0.001 0.000 0.299 39 H C 2.205 177.451 175.328 -0.136 0.000 1.097 39 H CA 1.247 57.091 56.048 -0.341 0.000 1.311 39 H CB 0.064 29.731 29.762 -0.158 0.000 1.377 39 H HN 0.159 nan 8.280 nan 0.000 0.504 40 I N 1.383 121.945 120.570 -0.013 0.000 2.163 40 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 40 I C 2.151 178.280 176.117 0.019 0.000 1.085 40 I CA 1.532 62.836 61.300 0.006 0.000 1.347 40 I CB -0.753 37.231 38.000 -0.025 0.000 1.044 40 I HN 0.435 nan 8.210 nan 0.000 0.408 41 E N -0.221 119.957 120.200 -0.037 0.000 2.085 41 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 41 E C 2.149 178.869 176.600 0.200 0.000 0.994 41 E CA 1.372 57.794 56.400 0.037 0.000 0.801 41 E CB -0.159 29.538 29.700 -0.004 0.000 0.743 41 E HN 0.498 nan 8.360 nan 0.000 0.453 42 W N 0.898 122.223 121.300 0.041 0.000 2.379 42 W HA -0.064 4.599 4.660 0.004 0.000 0.307 42 W C 2.137 178.665 176.519 0.015 0.000 1.200 42 W CA 0.537 57.901 57.345 0.032 0.000 1.297 42 W CB -1.027 28.462 29.460 0.049 0.000 1.140 42 W HN 0.079 nan 8.180 nan 0.000 0.507 43 L N -0.154 121.218 121.223 0.248 0.000 2.056 43 L HA -0.174 4.165 4.340 -0.000 0.000 0.207 43 L C 2.315 179.228 176.870 0.072 0.000 1.078 43 L CA 1.386 56.299 54.840 0.122 0.000 0.749 43 L CB -0.865 41.242 42.059 0.080 0.000 0.901 43 L HN -0.019 nan 8.230 nan 0.000 0.433 44 E N -0.422 119.823 120.200 0.075 0.000 2.118 44 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 44 E C 2.094 178.725 176.600 0.051 0.000 0.992 44 E CA 1.780 58.208 56.400 0.048 0.000 0.804 44 E CB -0.077 29.650 29.700 0.045 0.000 0.741 44 E HN 0.465 nan 8.360 nan 0.000 0.458 45 T N 1.415 116.018 114.554 0.082 0.000 2.652 45 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 45 T C 1.966 176.688 174.700 0.037 0.000 1.039 45 T CA 1.180 63.319 62.100 0.065 0.000 1.153 45 T CB -0.267 68.654 68.868 0.089 0.000 0.863 45 T HN 0.137 nan 8.240 nan 0.000 0.428 46 I N 0.454 121.046 120.570 0.037 0.000 2.248 46 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 46 I C 1.390 177.504 176.117 -0.005 0.000 1.107 46 I CA 0.897 62.203 61.300 0.010 0.000 1.373 46 I CB -0.472 37.532 38.000 0.007 0.000 1.055 46 I HN 0.158 nan 8.210 nan 0.000 0.418 47 L N -0.402 120.817 121.223 -0.007 0.000 2.682 47 L HA 0.321 4.661 4.340 -0.000 0.000 0.209 47 L C 1.297 178.163 176.870 -0.008 0.000 1.195 47 L CA -0.380 54.447 54.840 -0.021 0.000 0.869 47 L CB -0.275 41.767 42.059 -0.028 0.000 1.599 47 L HN 0.081 nan 8.230 nan 0.000 0.518 48 G N 0.000 108.794 108.800 -0.009 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 45.099 45.100 -0.002 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925