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 1jmb_1_B 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 0.000 176.302 176.300 0.004 0.000 2.045 1 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 1 D CB 0.000 40.825 40.800 0.041 0.000 0.688 2 Y N 0.745 121.053 120.300 0.013 0.000 2.165 2 Y HA 0.013 4.564 4.550 0.000 0.000 0.286 2 Y C 1.722 177.633 175.900 0.019 0.000 1.155 2 Y CA 1.003 59.111 58.100 0.014 0.000 1.164 2 Y CB -0.701 37.765 38.460 0.011 0.000 0.978 2 Y HN -0.010 nan 8.280 nan 0.000 0.513 3 L N -0.021 120.958 121.223 -0.407 0.000 2.179 3 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 3 L C 2.832 179.641 176.870 -0.102 0.000 1.096 3 L CA 0.970 55.666 54.840 -0.241 0.000 0.779 3 L CB -0.384 41.484 42.059 -0.318 0.000 0.922 3 L HN 0.123 nan 8.230 nan 0.000 0.443 4 R N -0.308 120.134 120.500 -0.097 0.000 2.096 4 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 4 R C 2.190 178.485 176.300 -0.008 0.000 1.127 4 R CA 1.077 57.153 56.100 -0.041 0.000 0.968 4 R CB -0.064 30.212 30.300 -0.041 0.000 0.861 4 R HN 0.303 nan 8.270 nan 0.000 0.440 5 E N 0.470 120.675 120.200 0.008 0.000 2.106 5 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 5 E C 1.967 178.590 176.600 0.038 0.000 0.984 5 E CA 0.748 57.166 56.400 0.031 0.000 0.806 5 E CB -0.106 29.625 29.700 0.052 0.000 0.750 5 E HN 0.154 nan 8.360 nan 0.000 0.458 6 L N 0.912 122.161 121.223 0.044 0.000 2.079 6 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 6 L C 2.445 179.345 176.870 0.051 0.000 1.081 6 L CA 1.183 56.055 54.840 0.054 0.000 0.752 6 L CB -1.148 40.947 42.059 0.060 0.000 0.896 6 L HN 0.146 nan 8.230 nan 0.000 0.433 7 L N -0.706 120.538 121.223 0.035 0.000 2.056 7 L HA -0.248 4.092 4.340 -0.000 0.000 0.207 7 L C 2.484 179.372 176.870 0.031 0.000 1.078 7 L CA 1.298 56.158 54.840 0.034 0.000 0.749 7 L CB -0.188 41.883 42.059 0.019 0.000 0.901 7 L HN 0.227 nan 8.230 nan 0.000 0.433 8 K N -0.117 120.298 120.400 0.024 0.000 2.103 8 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 8 K C 1.917 178.534 176.600 0.028 0.000 1.048 8 K CA 1.433 57.733 56.287 0.022 0.000 0.930 8 K CB -0.307 32.204 32.500 0.018 0.000 0.716 8 K HN 0.359 nan 8.250 nan 0.000 0.444 9 L N 0.968 122.212 121.223 0.036 0.000 2.201 9 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 9 L C 2.081 178.985 176.870 0.056 0.000 1.105 9 L CA 0.782 55.648 54.840 0.042 0.000 0.775 9 L CB -0.370 41.719 42.059 0.051 0.000 0.913 9 L HN 0.130 nan 8.230 nan 0.000 0.440 10 E N 0.465 120.704 120.200 0.064 0.000 2.230 10 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 10 E C 2.375 179.006 176.600 0.052 0.000 0.987 10 E CA 0.733 57.177 56.400 0.074 0.000 0.841 10 E CB 0.000 29.747 29.700 0.079 0.000 0.783 10 E HN 0.501 nan 8.360 nan 0.000 0.481 11 L N 0.853 122.097 121.223 0.035 0.000 2.056 11 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 11 L C 2.833 179.717 176.870 0.023 0.000 1.078 11 L CA 1.168 56.022 54.840 0.024 0.000 0.749 11 L CB -0.418 41.651 42.059 0.016 0.000 0.901 11 L HN 0.129 nan 8.230 nan 0.000 0.433 12 Q N 0.081 119.891 119.800 0.018 0.000 2.112 12 Q HA -0.284 4.056 4.340 -0.000 0.000 0.206 12 Q C 2.248 178.245 176.000 -0.005 0.000 0.987 12 Q CA 2.123 57.928 55.803 0.004 0.000 0.858 12 Q CB -0.085 28.652 28.738 -0.001 0.000 0.905 12 Q HN 0.557 nan 8.270 nan 0.000 0.420 13 A N 0.474 123.307 122.820 0.022 0.000 1.898 13 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 13 A C 1.984 179.644 177.584 0.126 0.000 1.181 13 A CA 1.145 53.202 52.037 0.035 0.000 0.620 13 A CB -0.593 18.510 19.000 0.173 0.000 0.819 13 A HN 0.464 nan 8.150 nan 0.000 0.442 14 I N -0.605 120.038 120.570 0.121 0.000 2.226 14 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 14 I C 2.550 178.717 176.117 0.084 0.000 1.100 14 I CA 1.737 63.104 61.300 0.111 0.000 1.374 14 I CB -0.221 37.807 38.000 0.046 0.000 1.057 14 I HN 0.370 nan 8.210 nan 0.000 0.413 15 K N 0.598 121.024 120.400 0.044 0.000 2.000 15 K HA -0.286 4.033 4.320 -0.000 0.000 0.218 15 K C 2.166 178.779 176.600 0.023 0.000 1.053 15 K CA 1.991 58.294 56.287 0.027 0.000 0.946 15 K CB -0.122 32.384 32.500 0.010 0.000 0.723 15 K HN 0.358 nan 8.250 nan 0.000 0.446 16 Q N -1.055 118.728 119.800 -0.028 0.000 2.124 16 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 16 Q C 2.070 178.015 176.000 -0.093 0.000 0.977 16 Q CA 1.736 57.480 55.803 -0.098 0.000 0.850 16 Q CB -0.120 28.488 28.738 -0.216 0.000 0.901 16 Q HN 0.474 nan 8.270 nan 0.000 0.429 17 Y N 0.386 120.688 120.300 0.002 0.000 2.242 17 Y HA -0.144 4.406 4.550 -0.000 0.000 0.291 17 Y C 2.486 178.394 175.900 0.013 0.000 1.137 17 Y CA 0.831 58.931 58.100 0.001 0.000 1.181 17 Y CB 0.107 38.557 38.460 -0.017 0.000 0.989 17 Y HN 0.004 nan 8.280 nan 0.000 0.527 18 R N 0.250 120.848 120.500 0.162 0.000 2.096 18 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 18 R C 2.018 178.386 176.300 0.112 0.000 1.127 18 R CA 1.764 57.926 56.100 0.105 0.000 0.968 18 R CB -0.221 30.117 30.300 0.063 0.000 0.861 18 R HN 0.457 nan 8.270 nan 0.000 0.440 19 E N 0.152 120.425 120.200 0.121 0.000 2.051 19 E HA -0.195 4.154 4.350 -0.000 0.000 0.192 19 E C 2.059 178.829 176.600 0.283 0.000 0.991 19 E CA 1.250 57.769 56.400 0.199 0.000 0.799 19 E CB -0.126 29.681 29.700 0.178 0.000 0.748 19 E HN 0.377 nan 8.360 nan 0.000 0.449 20 A N 1.295 124.213 122.820 0.162 0.000 1.883 20 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 20 A C 2.195 179.886 177.584 0.178 0.000 1.186 20 A CA 1.036 53.157 52.037 0.140 0.000 0.624 20 A CB -0.719 18.345 19.000 0.108 0.000 0.822 20 A HN 0.214 nan 8.150 nan 0.000 0.444 21 L N -0.949 120.369 121.223 0.158 0.000 2.079 21 L HA -0.232 4.107 4.340 -0.000 0.000 0.210 21 L C 2.618 179.548 176.870 0.099 0.000 1.081 21 L CA 2.009 56.917 54.840 0.112 0.000 0.752 21 L CB -0.362 41.743 42.059 0.078 0.000 0.896 21 L HN 0.580 nan 8.230 nan 0.000 0.433 22 E N -0.803 119.459 120.200 0.104 0.000 2.051 22 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 22 E C 1.802 178.411 176.600 0.015 0.000 0.991 22 E CA 1.691 58.103 56.400 0.021 0.000 0.799 22 E CB -0.061 29.613 29.700 -0.043 0.000 0.748 22 E HN 0.485 nan 8.360 nan 0.000 0.449 23 Y N -1.474 118.831 120.300 0.009 0.000 2.544 23 Y HA 0.026 4.576 4.550 0.000 0.000 0.286 23 Y C 1.290 177.195 175.900 0.008 0.000 1.141 23 Y CA 0.194 58.298 58.100 0.007 0.000 1.299 23 Y CB 0.867 39.330 38.460 0.005 0.000 1.030 23 Y HN -0.010 nan 8.280 nan 0.000 0.543 24 V N -1.803 118.208 119.914 0.162 0.000 3.309 24 V HA 0.036 4.156 4.120 -0.000 0.000 0.268 24 V C 0.569 176.702 176.094 0.066 0.000 1.631 24 V CA -0.109 62.251 62.300 0.101 0.000 1.018 24 V CB 0.006 31.879 31.823 0.083 0.000 0.841 24 V HN 0.320 nan 8.190 nan 0.000 0.418 25 K N 1.481 121.919 120.400 0.063 0.000 3.156 25 K HA -0.232 4.088 4.320 -0.000 0.000 0.266 25 K C -0.785 175.832 176.600 0.028 0.000 0.966 25 K CA 0.766 57.076 56.287 0.038 0.000 0.719 25 K CB -2.105 30.410 32.500 0.026 0.000 1.333 25 K HN 0.522 nan 8.250 nan 0.000 0.468 26 L N 0.433 121.674 121.223 0.029 0.000 2.305 26 L HA 0.292 4.632 4.340 -0.000 0.000 0.284 26 L C -1.274 175.601 176.870 0.008 0.000 1.013 26 L CA -2.729 52.123 54.840 0.019 0.000 0.819 26 L CB 1.590 43.664 42.059 0.025 0.000 1.227 26 L HN -0.009 nan 8.230 nan 0.000 0.417 27 P HA -0.176 nan 4.420 nan 0.000 0.218 27 P C 1.561 178.844 177.300 -0.027 0.000 1.146 27 P CA 0.762 63.853 63.100 -0.014 0.000 0.813 27 P CB 0.384 32.077 31.700 -0.013 0.000 0.778 28 V N -0.904 118.996 119.914 -0.023 0.000 2.809 28 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 28 V C 1.985 178.036 176.094 -0.072 0.000 1.080 28 V CA 1.321 63.597 62.300 -0.041 0.000 1.102 28 V CB -0.902 30.907 31.823 -0.023 0.000 0.705 28 V HN 0.006 nan 8.190 nan 0.000 0.475 29 L N 0.099 121.295 121.223 -0.045 0.000 2.044 29 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 29 L C 2.869 179.659 176.870 -0.133 0.000 1.075 29 L CA 1.513 56.310 54.840 -0.071 0.000 0.747 29 L CB -1.082 41.005 42.059 0.047 0.000 0.903 29 L HN 0.420 nan 8.230 nan 0.000 0.435 30 A N 0.820 123.595 122.820 -0.075 0.000 1.997 30 A HA -0.290 4.030 4.320 -0.000 0.000 0.221 30 A C 2.384 179.895 177.584 -0.122 0.000 1.172 30 A CA 2.335 54.321 52.037 -0.085 0.000 0.645 30 A CB -0.530 18.440 19.000 -0.050 0.000 0.813 30 A HN 0.482 nan 8.150 nan 0.000 0.454 31 K N -0.271 120.054 120.400 -0.125 0.000 2.167 31 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 31 K C 1.784 178.259 176.600 -0.209 0.000 1.052 31 K CA 1.235 57.440 56.287 -0.137 0.000 0.956 31 K CB -0.323 32.120 32.500 -0.095 0.000 0.735 31 K HN 0.465 nan 8.250 nan 0.000 0.451 32 I N 1.649 122.041 120.570 -0.297 0.000 2.179 32 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 32 I C 2.529 178.353 176.117 -0.487 0.000 1.088 32 I CA 0.983 62.011 61.300 -0.453 0.000 1.357 32 I CB -0.325 37.237 38.000 -0.729 0.000 1.051 32 I HN 0.260 nan 8.210 nan 0.000 0.409 33 L N 0.699 121.656 121.223 -0.444 0.000 2.043 33 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 33 L C 2.501 179.233 176.870 -0.229 0.000 1.075 33 L CA 1.974 56.647 54.840 -0.278 0.000 0.752 33 L CB -0.369 41.590 42.059 -0.166 0.000 0.891 33 L HN 0.352 nan 8.230 nan 0.000 0.432 34 E N -0.564 119.504 120.200 -0.220 0.000 2.106 34 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 34 E C 1.689 178.114 176.600 -0.292 0.000 0.984 34 E CA 1.257 57.535 56.400 -0.203 0.000 0.806 34 E CB 0.173 29.777 29.700 -0.161 0.000 0.750 34 E HN 0.453 nan 8.360 nan 0.000 0.458 35 D N 0.222 120.408 120.400 -0.356 0.000 2.149 35 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 35 D C 1.753 177.517 176.300 -0.893 0.000 0.972 35 D CA 0.678 54.356 54.000 -0.537 0.000 0.835 35 D CB 0.006 40.531 40.800 -0.458 0.000 0.966 35 D HN 0.141 nan 8.370 nan 0.000 0.476 36 E N 0.844 120.668 120.200 -0.626 0.000 2.110 36 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 36 E C 1.911 178.338 176.600 -0.288 0.000 0.988 36 E CA 0.659 56.794 56.400 -0.442 0.000 0.804 36 E CB -0.300 29.283 29.700 -0.196 0.000 0.745 36 E HN 0.500 nan 8.360 nan 0.000 0.458 37 E N 0.558 120.605 120.200 -0.255 0.000 2.204 37 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 37 E C 2.050 178.502 176.600 -0.247 0.000 0.989 37 E CA 0.598 56.888 56.400 -0.182 0.000 0.824 37 E CB 0.085 29.692 29.700 -0.156 0.000 0.756 37 E HN 0.103 nan 8.360 nan 0.000 0.477 38 K N 0.334 120.502 120.400 -0.387 0.000 2.076 38 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 38 K C 1.650 177.805 176.600 -0.741 0.000 1.051 38 K CA 1.060 56.991 56.287 -0.592 0.000 0.949 38 K CB -0.084 32.025 32.500 -0.650 0.000 0.726 38 K HN 0.330 nan 8.250 nan 0.000 0.443 39 H N 0.485 119.193 119.070 -0.602 0.000 2.390 39 H HA -0.121 4.435 4.556 -0.000 0.000 0.298 39 H C 2.265 177.514 175.328 -0.131 0.000 1.106 39 H CA 1.285 57.153 56.048 -0.299 0.000 1.297 39 H CB 0.056 29.743 29.762 -0.125 0.000 1.375 39 H HN 0.191 nan 8.280 nan 0.000 0.509 40 I N 0.928 121.487 120.570 -0.018 0.000 2.202 40 I HA -0.228 3.941 4.170 -0.000 0.000 0.242 40 I C 2.347 178.470 176.117 0.010 0.000 1.091 40 I CA 1.270 62.572 61.300 0.003 0.000 1.368 40 I CB -0.273 37.714 38.000 -0.021 0.000 1.058 40 I HN 0.359 nan 8.210 nan 0.000 0.410 41 E N 0.116 120.283 120.200 -0.054 0.000 2.038 41 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 41 E C 2.114 178.805 176.600 0.151 0.000 1.000 41 E CA 1.594 57.994 56.400 0.000 0.000 0.803 41 E CB -0.094 29.565 29.700 -0.068 0.000 0.750 41 E HN 0.439 nan 8.360 nan 0.000 0.448 42 W N 0.510 121.835 121.300 0.040 0.000 2.358 42 W HA -0.115 4.545 4.660 -0.000 0.000 0.303 42 W C 2.044 178.568 176.519 0.007 0.000 1.208 42 W CA 0.648 58.007 57.345 0.023 0.000 1.274 42 W CB -0.980 28.493 29.460 0.022 0.000 1.138 42 W HN 0.160 nan 8.180 nan 0.000 0.515 43 L N -0.309 121.065 121.223 0.251 0.000 2.156 43 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 43 L C 2.269 179.186 176.870 0.078 0.000 1.095 43 L CA 1.168 56.085 54.840 0.129 0.000 0.770 43 L CB -0.679 41.432 42.059 0.088 0.000 0.914 43 L HN -0.051 nan 8.230 nan 0.000 0.439 44 E N -0.580 119.669 120.200 0.081 0.000 2.274 44 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 44 E C 1.960 178.589 176.600 0.049 0.000 0.996 44 E CA 1.174 57.603 56.400 0.049 0.000 0.840 44 E CB 0.154 29.878 29.700 0.039 0.000 0.772 44 E HN 0.439 nan 8.360 nan 0.000 0.491 45 T N 1.045 115.648 114.554 0.081 0.000 2.857 45 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 45 T C 1.859 176.581 174.700 0.038 0.000 1.048 45 T CA 0.661 62.802 62.100 0.069 0.000 1.139 45 T CB 0.004 68.934 68.868 0.103 0.000 0.874 45 T HN 0.148 nan 8.240 nan 0.000 0.455 46 I N 0.316 120.907 120.570 0.034 0.000 2.546 46 I HA 0.026 4.195 4.170 -0.000 0.000 0.255 46 I C 1.263 177.369 176.117 -0.018 0.000 1.163 46 I CA 0.509 61.811 61.300 0.003 0.000 1.457 46 I CB -0.263 37.739 38.000 0.002 0.000 1.092 46 I HN 0.161 nan 8.210 nan 0.000 0.434 47 L N -0.172 121.041 121.223 -0.017 0.000 2.895 47 L HA 0.329 4.669 4.340 -0.000 0.000 0.168 47 L C 1.480 178.345 176.870 -0.009 0.000 1.252 47 L CA -0.220 54.605 54.840 -0.025 0.000 1.305 47 L CB -0.705 41.338 42.059 -0.027 0.000 2.208 47 L HN 0.120 nan 8.230 nan 0.000 0.503 48 G N 0.000 108.795 108.800 -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 -0.001 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925