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_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 0.000 176.324 176.300 0.040 0.000 2.045 1 D CA 0.000 54.003 54.000 0.004 0.000 0.868 1 D CB 0.000 40.840 40.800 0.066 0.000 0.688 2 Y N 1.587 121.895 120.300 0.013 0.000 2.365 2 Y HA 0.411 4.962 4.550 0.001 0.000 0.293 2 Y C 2.238 178.148 175.900 0.017 0.000 1.119 2 Y CA 0.311 58.419 58.100 0.013 0.000 1.203 2 Y CB -0.558 37.908 38.460 0.010 0.000 1.026 2 Y HN -0.067 nan 8.280 nan 0.000 0.549 3 L N 0.206 120.967 121.223 -0.770 0.000 2.275 3 L HA -0.031 4.310 4.340 0.001 0.000 0.215 3 L C 2.656 179.404 176.870 -0.203 0.000 1.119 3 L CA 1.143 55.678 54.840 -0.509 0.000 0.790 3 L CB -0.340 41.368 42.059 -0.585 0.000 0.919 3 L HN 0.166 nan 8.230 nan 0.000 0.443 4 R N -0.664 119.754 120.500 -0.137 0.000 2.161 4 R HA -0.095 4.245 4.340 0.001 0.000 0.213 4 R C 2.093 178.380 176.300 -0.022 0.000 1.055 4 R CA 0.430 56.495 56.100 -0.057 0.000 0.996 4 R CB 0.191 30.470 30.300 -0.035 0.000 0.901 4 R HN 0.088 nan 8.270 nan 0.000 0.456 5 E N 0.266 120.463 120.200 -0.005 0.000 2.106 5 E HA -0.127 4.223 4.350 0.001 0.000 0.192 5 E C 1.490 178.104 176.600 0.024 0.000 0.984 5 E CA 0.778 57.192 56.400 0.024 0.000 0.806 5 E CB -0.035 29.698 29.700 0.054 0.000 0.750 5 E HN 0.063 nan 8.360 nan 0.000 0.458 6 L N 0.149 121.381 121.223 0.015 0.000 2.017 6 L HA -0.117 4.224 4.340 0.001 0.000 0.208 6 L C 2.376 179.261 176.870 0.025 0.000 1.073 6 L CA 1.474 56.328 54.840 0.024 0.000 0.745 6 L CB -1.250 40.818 42.059 0.014 0.000 0.894 6 L HN 0.281 nan 8.230 nan 0.000 0.432 7 L N -0.831 120.397 121.223 0.009 0.000 2.083 7 L HA -0.212 4.129 4.340 0.001 0.000 0.209 7 L C 2.405 179.287 176.870 0.019 0.000 1.083 7 L CA 1.645 56.494 54.840 0.016 0.000 0.752 7 L CB -0.381 41.679 42.059 0.001 0.000 0.899 7 L HN 0.057 nan 8.230 nan 0.000 0.433 8 K N -0.325 120.084 120.400 0.015 0.000 2.025 8 K HA -0.060 4.261 4.320 0.001 0.000 0.207 8 K C 2.039 178.654 176.600 0.024 0.000 1.049 8 K CA 1.535 57.832 56.287 0.017 0.000 0.933 8 K CB -0.527 31.981 32.500 0.014 0.000 0.714 8 K HN 0.273 nan 8.250 nan 0.000 0.438 9 L N 1.028 122.269 121.223 0.030 0.000 2.013 9 L HA -0.267 4.074 4.340 0.001 0.000 0.212 9 L C 2.073 178.975 176.870 0.053 0.000 1.073 9 L CA 1.474 56.338 54.840 0.040 0.000 0.753 9 L CB -0.294 41.792 42.059 0.045 0.000 0.890 9 L HN 0.331 nan 8.230 nan 0.000 0.432 10 E N -0.638 119.598 120.200 0.060 0.000 2.208 10 E HA -0.168 4.183 4.350 0.001 0.000 0.193 10 E C 2.132 178.764 176.600 0.053 0.000 0.988 10 E CA 0.615 57.059 56.400 0.072 0.000 0.828 10 E CB 0.004 29.749 29.700 0.074 0.000 0.763 10 E HN 0.308 nan 8.360 nan 0.000 0.478 11 L N 1.046 122.291 121.223 0.036 0.000 2.131 11 L HA -0.114 4.227 4.340 0.001 0.000 0.206 11 L C 2.460 179.347 176.870 0.029 0.000 1.087 11 L CA 1.536 56.391 54.840 0.025 0.000 0.767 11 L CB -0.977 41.092 42.059 0.017 0.000 0.917 11 L HN 0.139 nan 8.230 nan 0.000 0.441 12 Q N -0.694 119.122 119.800 0.028 0.000 2.170 12 Q HA -0.151 4.190 4.340 0.001 0.000 0.203 12 Q C 2.097 178.113 176.000 0.026 0.000 0.976 12 Q CA 1.894 57.709 55.803 0.020 0.000 0.858 12 Q CB 0.033 28.778 28.738 0.012 0.000 0.907 12 Q HN 0.472 nan 8.270 nan 0.000 0.433 13 A N 0.417 123.272 122.820 0.058 0.000 1.897 13 A HA -0.088 4.233 4.320 0.001 0.000 0.215 13 A C 2.014 179.716 177.584 0.197 0.000 1.181 13 A CA 1.032 53.129 52.037 0.100 0.000 0.620 13 A CB -0.523 18.593 19.000 0.195 0.000 0.821 13 A HN 0.501 nan 8.150 nan 0.000 0.443 14 I N -0.481 120.181 120.570 0.153 0.000 2.361 14 I HA -0.240 3.931 4.170 0.001 0.000 0.251 14 I C 2.500 178.672 176.117 0.092 0.000 1.133 14 I CA 1.844 63.217 61.300 0.122 0.000 1.413 14 I CB -0.139 37.887 38.000 0.042 0.000 1.073 14 I HN 0.407 nan 8.210 nan 0.000 0.424 15 K N 1.122 121.556 120.400 0.057 0.000 2.057 15 K HA -0.202 4.119 4.320 0.001 0.000 0.206 15 K C 2.079 178.703 176.600 0.039 0.000 1.050 15 K CA 1.526 57.836 56.287 0.038 0.000 0.935 15 K CB -0.142 32.370 32.500 0.021 0.000 0.715 15 K HN 0.217 nan 8.250 nan 0.000 0.439 16 Q N -1.322 118.484 119.800 0.010 0.000 2.311 16 Q HA -0.058 4.282 4.340 0.001 0.000 0.203 16 Q C 1.399 177.367 176.000 -0.052 0.000 0.954 16 Q CA 1.084 56.858 55.803 -0.047 0.000 0.885 16 Q CB 0.074 28.736 28.738 -0.126 0.000 0.963 16 Q HN 0.463 nan 8.270 nan 0.000 0.471 17 Y N -1.131 119.168 120.300 -0.001 0.000 2.347 17 Y HA -0.057 4.495 4.550 0.002 0.000 0.294 17 Y C 2.343 178.247 175.900 0.006 0.000 1.117 17 Y CA 0.294 58.391 58.100 -0.005 0.000 1.184 17 Y CB 0.399 38.847 38.460 -0.020 0.000 1.047 17 Y HN -0.055 nan 8.280 nan 0.000 0.546 18 R N 0.789 121.390 120.500 0.168 0.000 2.103 18 R HA -0.189 4.152 4.340 0.001 0.000 0.242 18 R C 1.898 178.259 176.300 0.103 0.000 1.142 18 R CA 1.890 58.050 56.100 0.100 0.000 0.960 18 R CB -0.204 30.137 30.300 0.068 0.000 0.858 18 R HN 0.369 nan 8.270 nan 0.000 0.439 19 E N -1.352 118.914 120.200 0.110 0.000 2.158 19 E HA -0.035 4.316 4.350 0.001 0.000 0.191 19 E C 1.760 178.496 176.600 0.226 0.000 0.982 19 E CA 0.773 57.268 56.400 0.158 0.000 0.823 19 E CB 0.055 29.836 29.700 0.135 0.000 0.766 19 E HN 0.423 nan 8.360 nan 0.000 0.468 20 A N 1.123 124.016 122.820 0.120 0.000 1.897 20 A HA -0.092 4.228 4.320 0.001 0.000 0.215 20 A C 2.057 179.714 177.584 0.121 0.000 1.181 20 A CA 0.630 52.706 52.037 0.065 0.000 0.620 20 A CB -0.370 18.647 19.000 0.028 0.000 0.821 20 A HN 0.239 nan 8.150 nan 0.000 0.443 21 L N -0.565 120.737 121.223 0.133 0.000 2.376 21 L HA -0.075 4.266 4.340 0.001 0.000 0.219 21 L C 2.203 179.139 176.870 0.109 0.000 1.133 21 L CA 1.707 56.611 54.840 0.106 0.000 0.816 21 L CB -0.396 41.715 42.059 0.085 0.000 0.933 21 L HN 0.603 nan 8.230 nan 0.000 0.449 22 E N -0.723 119.566 120.200 0.150 0.000 2.072 22 E HA -0.216 4.135 4.350 0.001 0.000 0.190 22 E C 1.604 178.281 176.600 0.127 0.000 0.982 22 E CA 1.502 57.965 56.400 0.105 0.000 0.803 22 E CB 0.070 29.808 29.700 0.063 0.000 0.755 22 E HN 0.517 nan 8.360 nan 0.000 0.453 23 Y N -1.914 118.390 120.300 0.007 0.000 2.507 23 Y HA 0.228 4.778 4.550 0.001 0.000 0.263 23 Y C 1.457 177.360 175.900 0.006 0.000 1.093 23 Y CA -0.190 57.913 58.100 0.004 0.000 1.285 23 Y CB 0.354 38.814 38.460 0.001 0.000 1.115 23 Y HN -0.065 nan 8.280 nan 0.000 0.533 24 V N 0.438 120.447 119.914 0.159 0.000 3.159 24 V HA 0.215 4.336 4.120 0.001 0.000 0.333 24 V C 0.202 176.333 176.094 0.061 0.000 1.424 24 V CA -0.707 61.645 62.300 0.086 0.000 1.125 24 V CB -0.550 31.300 31.823 0.046 0.000 1.075 24 V HN 0.213 nan 8.190 nan 0.000 0.482 25 K N 1.729 122.166 120.400 0.061 0.000 4.834 25 K HA -0.195 4.126 4.320 0.001 0.000 0.294 25 K C -0.841 175.777 176.600 0.030 0.000 0.659 25 K CA 0.893 57.204 56.287 0.040 0.000 0.760 25 K CB -0.774 31.744 32.500 0.030 0.000 2.111 25 K HN 0.497 nan 8.250 nan 0.000 0.355 26 L N 5.864 127.105 121.223 0.029 0.000 2.406 26 L HA 0.255 4.596 4.340 0.001 0.000 0.270 26 L C -1.485 175.392 176.870 0.013 0.000 0.982 26 L CA -2.328 52.525 54.840 0.022 0.000 0.843 26 L CB 1.837 43.913 42.059 0.028 0.000 1.225 26 L HN 0.377 nan 8.230 nan 0.000 0.412 27 P HA -0.224 nan 4.420 nan 0.000 0.216 27 P C 1.692 178.982 177.300 -0.016 0.000 1.154 27 P CA 0.916 64.012 63.100 -0.007 0.000 0.865 27 P CB 0.420 32.116 31.700 -0.007 0.000 0.789 28 V N -0.938 118.971 119.914 -0.010 0.000 2.380 28 V HA -0.248 3.873 4.120 0.001 0.000 0.251 28 V C 2.070 178.141 176.094 -0.039 0.000 1.063 28 V CA 1.836 64.125 62.300 -0.019 0.000 1.055 28 V CB -1.063 30.759 31.823 -0.003 0.000 0.657 28 V HN -0.033 nan 8.190 nan 0.000 0.455 29 L N 0.328 121.542 121.223 -0.014 0.000 2.093 29 L HA 0.084 4.425 4.340 0.001 0.000 0.208 29 L C 2.622 179.447 176.870 -0.075 0.000 1.085 29 L CA 2.190 57.021 54.840 -0.016 0.000 0.755 29 L CB -1.282 40.819 42.059 0.070 0.000 0.904 29 L HN 0.383 nan 8.230 nan 0.000 0.435 30 A N -1.481 121.307 122.820 -0.053 0.000 2.066 30 A HA -0.171 4.150 4.320 0.001 0.000 0.218 30 A C 2.413 179.932 177.584 -0.109 0.000 1.157 30 A CA 1.307 53.304 52.037 -0.066 0.000 0.670 30 A CB -0.327 18.649 19.000 -0.041 0.000 0.804 30 A HN 0.325 nan 8.150 nan 0.000 0.453 31 K N -0.311 120.021 120.400 -0.113 0.000 2.098 31 K HA 0.106 4.426 4.320 0.001 0.000 0.203 31 K C 1.784 178.266 176.600 -0.197 0.000 1.051 31 K CA 0.745 56.958 56.287 -0.125 0.000 0.957 31 K CB -0.194 32.252 32.500 -0.089 0.000 0.738 31 K HN 0.473 nan 8.250 nan 0.000 0.447 32 I N 1.731 122.148 120.570 -0.255 0.000 2.194 32 I HA -0.328 3.842 4.170 0.001 0.000 0.246 32 I C 2.415 178.239 176.117 -0.490 0.000 1.093 32 I CA 1.017 62.070 61.300 -0.411 0.000 1.355 32 I CB -0.160 37.479 38.000 -0.602 0.000 1.046 32 I HN 0.255 nan 8.210 nan 0.000 0.413 33 L N 0.502 121.465 121.223 -0.433 0.000 2.079 33 L HA -0.270 4.071 4.340 0.001 0.000 0.210 33 L C 2.526 179.247 176.870 -0.248 0.000 1.081 33 L CA 1.665 56.323 54.840 -0.303 0.000 0.752 33 L CB -0.320 41.635 42.059 -0.174 0.000 0.896 33 L HN 0.337 nan 8.230 nan 0.000 0.433 34 E N -0.229 119.835 120.200 -0.227 0.000 2.051 34 E HA -0.252 4.099 4.350 0.001 0.000 0.192 34 E C 1.708 178.138 176.600 -0.284 0.000 0.991 34 E CA 1.659 57.937 56.400 -0.203 0.000 0.799 34 E CB 0.074 29.680 29.700 -0.157 0.000 0.748 34 E HN 0.533 nan 8.360 nan 0.000 0.449 35 D N 0.444 120.635 120.400 -0.348 0.000 2.084 35 D HA -0.159 4.482 4.640 0.001 0.000 0.194 35 D C 1.856 177.637 176.300 -0.865 0.000 0.990 35 D CA 0.908 54.586 54.000 -0.537 0.000 0.826 35 D CB -0.261 40.259 40.800 -0.466 0.000 0.971 35 D HN 0.098 nan 8.370 nan 0.000 0.453 36 E N 0.868 120.676 120.200 -0.653 0.000 2.171 36 E HA -0.188 4.162 4.350 0.001 0.000 0.197 36 E C 1.962 178.373 176.600 -0.315 0.000 0.997 36 E CA 0.709 56.839 56.400 -0.450 0.000 0.810 36 E CB -0.302 29.255 29.700 -0.238 0.000 0.738 36 E HN 0.533 nan 8.360 nan 0.000 0.467 37 E N 0.460 120.480 120.200 -0.299 0.000 2.150 37 E HA -0.135 4.216 4.350 0.001 0.000 0.193 37 E C 2.065 178.492 176.600 -0.288 0.000 0.985 37 E CA 0.879 57.145 56.400 -0.223 0.000 0.814 37 E CB 0.011 29.608 29.700 -0.171 0.000 0.752 37 E HN 0.138 nan 8.360 nan 0.000 0.466 38 K N 0.391 120.526 120.400 -0.442 0.000 2.167 38 K HA -0.120 4.201 4.320 0.001 0.000 0.203 38 K C 1.628 177.756 176.600 -0.787 0.000 1.052 38 K CA 0.995 56.876 56.287 -0.676 0.000 0.956 38 K CB -0.053 31.994 32.500 -0.754 0.000 0.735 38 K HN 0.302 nan 8.250 nan 0.000 0.451 39 H N 0.714 119.441 119.070 -0.571 0.000 2.319 39 H HA -0.137 4.420 4.556 0.001 0.000 0.299 39 H C 2.272 177.505 175.328 -0.159 0.000 1.092 39 H CA 1.589 57.448 56.048 -0.314 0.000 1.302 39 H CB -0.076 29.615 29.762 -0.118 0.000 1.373 39 H HN 0.142 nan 8.280 nan 0.000 0.497 40 I N 1.001 121.552 120.570 -0.033 0.000 2.118 40 I HA -0.294 3.877 4.170 0.001 0.000 0.241 40 I C 2.388 178.494 176.117 -0.019 0.000 1.070 40 I CA 1.402 62.690 61.300 -0.021 0.000 1.327 40 I CB -0.337 37.637 38.000 -0.042 0.000 1.034 40 I HN 0.334 nan 8.210 nan 0.000 0.405 41 E N 0.252 120.403 120.200 -0.081 0.000 2.055 41 E HA -0.282 4.069 4.350 0.001 0.000 0.209 41 E C 1.986 178.668 176.600 0.137 0.000 1.036 41 E CA 2.341 58.733 56.400 -0.015 0.000 0.849 41 E CB -0.224 29.434 29.700 -0.070 0.000 0.767 41 E HN 0.412 nan 8.360 nan 0.000 0.461 42 W N 0.317 121.635 121.300 0.030 0.000 2.325 42 W HA -0.146 4.514 4.660 0.001 0.000 0.299 42 W C 2.050 178.568 176.519 -0.002 0.000 1.215 42 W CA 0.820 58.175 57.345 0.017 0.000 1.244 42 W CB -0.952 28.523 29.460 0.024 0.000 1.140 42 W HN 0.207 nan 8.180 nan 0.000 0.523 43 L N -0.209 121.150 121.223 0.227 0.000 2.127 43 L HA -0.118 4.223 4.340 0.001 0.000 0.203 43 L C 2.429 179.336 176.870 0.061 0.000 1.080 43 L CA 1.682 56.584 54.840 0.104 0.000 0.768 43 L CB -0.977 41.119 42.059 0.061 0.000 0.924 43 L HN 0.024 nan 8.230 nan 0.000 0.444 44 E N -0.534 119.703 120.200 0.062 0.000 2.268 44 E HA -0.163 4.188 4.350 0.001 0.000 0.195 44 E C 1.687 178.313 176.600 0.043 0.000 0.995 44 E CA 1.459 57.880 56.400 0.036 0.000 0.836 44 E CB -0.281 29.433 29.700 0.024 0.000 0.763 44 E HN 0.255 nan 8.360 nan 0.000 0.491 45 T N 1.154 115.753 114.554 0.076 0.000 2.867 45 T HA -0.010 4.341 4.350 0.001 0.000 0.268 45 T C 1.756 176.480 174.700 0.039 0.000 1.057 45 T CA 0.973 63.114 62.100 0.069 0.000 1.136 45 T CB -0.080 68.854 68.868 0.110 0.000 0.874 45 T HN 0.202 nan 8.240 nan 0.000 0.466 46 I N -0.025 120.565 120.570 0.034 0.000 2.716 46 I HA 0.080 4.251 4.170 0.001 0.000 0.259 46 I C 1.046 177.157 176.117 -0.009 0.000 1.172 46 I CA 0.469 61.773 61.300 0.006 0.000 1.478 46 I CB 0.050 38.048 38.000 -0.005 0.000 1.104 46 I HN 0.149 nan 8.210 nan 0.000 0.439 47 L N -0.581 120.636 121.223 -0.010 0.000 2.946 47 L HA 0.391 4.732 4.340 0.001 0.000 0.189 47 L C 1.326 178.194 176.870 -0.004 0.000 1.249 47 L CA -0.464 54.364 54.840 -0.019 0.000 1.098 47 L CB -0.543 41.499 42.059 -0.027 0.000 2.064 47 L HN 0.096 nan 8.230 nan 0.000 0.522 48 G N 0.000 108.797 108.800 -0.004 0.000 5.446 48 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 48 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 48 G CA 0.000 45.101 45.100 0.002 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925