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_F 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 0.000 176.241 176.300 -0.098 0.000 2.045 1 D CA 0.000 53.934 54.000 -0.111 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 Y N 1.549 121.855 120.300 0.011 0.000 2.293 2 Y HA 0.197 4.748 4.550 0.001 0.000 0.291 2 Y C 1.962 177.871 175.900 0.016 0.000 1.137 2 Y CA 0.769 58.877 58.100 0.012 0.000 1.202 2 Y CB -0.866 37.599 38.460 0.009 0.000 0.990 2 Y HN -0.017 nan 8.280 nan 0.000 0.537 3 L N 0.384 121.404 121.223 -0.339 0.000 2.056 3 L HA -0.100 4.240 4.340 0.000 0.000 0.207 3 L C 2.666 179.503 176.870 -0.055 0.000 1.078 3 L CA 1.327 56.082 54.840 -0.142 0.000 0.749 3 L CB -0.524 41.382 42.059 -0.255 0.000 0.901 3 L HN 0.152 nan 8.230 nan 0.000 0.433 4 R N -0.088 120.366 120.500 -0.077 0.000 2.096 4 R HA -0.140 4.200 4.340 0.000 0.000 0.235 4 R C 2.164 178.466 176.300 0.005 0.000 1.127 4 R CA 1.030 57.113 56.100 -0.029 0.000 0.968 4 R CB -0.250 30.028 30.300 -0.036 0.000 0.861 4 R HN 0.351 nan 8.270 nan 0.000 0.440 5 E N 0.917 121.129 120.200 0.020 0.000 2.150 5 E HA -0.138 4.212 4.350 0.000 0.000 0.193 5 E C 2.133 178.764 176.600 0.050 0.000 0.985 5 E CA 0.898 57.322 56.400 0.041 0.000 0.814 5 E CB -0.093 29.643 29.700 0.060 0.000 0.752 5 E HN 0.382 nan 8.360 nan 0.000 0.466 6 L N 0.309 121.570 121.223 0.062 0.000 2.056 6 L HA -0.172 4.168 4.340 0.000 0.000 0.207 6 L C 2.539 179.443 176.870 0.057 0.000 1.078 6 L CA 0.497 55.377 54.840 0.067 0.000 0.749 6 L CB -0.463 41.646 42.059 0.083 0.000 0.901 6 L HN 0.141 nan 8.230 nan 0.000 0.433 7 L N 0.223 121.474 121.223 0.047 0.000 2.042 7 L HA -0.233 4.107 4.340 0.000 0.000 0.210 7 L C 2.489 179.381 176.870 0.038 0.000 1.076 7 L CA 1.854 56.719 54.840 0.043 0.000 0.749 7 L CB -0.570 41.508 42.059 0.030 0.000 0.893 7 L HN 0.113 nan 8.230 nan 0.000 0.432 8 K N -1.085 119.334 120.400 0.032 0.000 2.057 8 K HA -0.193 4.127 4.320 0.000 0.000 0.207 8 K C 2.034 178.654 176.600 0.034 0.000 1.049 8 K CA 1.511 57.815 56.287 0.028 0.000 0.931 8 K CB -0.427 32.087 32.500 0.023 0.000 0.714 8 K HN 0.229 nan 8.250 nan 0.000 0.440 9 L N 1.819 123.067 121.223 0.042 0.000 2.083 9 L HA -0.173 4.167 4.340 0.000 0.000 0.209 9 L C 2.038 178.945 176.870 0.061 0.000 1.083 9 L CA 1.805 56.674 54.840 0.048 0.000 0.752 9 L CB -0.273 41.818 42.059 0.053 0.000 0.899 9 L HN 0.115 nan 8.230 nan 0.000 0.433 10 E N -0.359 119.881 120.200 0.067 0.000 2.077 10 E HA -0.198 4.152 4.350 0.000 0.000 0.193 10 E C 2.309 178.944 176.600 0.058 0.000 0.989 10 E CA 1.411 57.856 56.400 0.076 0.000 0.800 10 E CB -0.421 29.325 29.700 0.077 0.000 0.746 10 E HN 0.513 nan 8.360 nan 0.000 0.452 11 L N 0.741 121.989 121.223 0.042 0.000 2.046 11 L HA -0.215 4.125 4.340 0.000 0.000 0.208 11 L C 2.855 179.744 176.870 0.033 0.000 1.077 11 L CA 1.298 56.156 54.840 0.031 0.000 0.747 11 L CB -0.464 41.608 42.059 0.022 0.000 0.896 11 L HN 0.170 nan 8.230 nan 0.000 0.432 12 Q N 0.141 119.960 119.800 0.032 0.000 2.084 12 Q HA -0.238 4.103 4.340 0.000 0.000 0.202 12 Q C 2.299 178.318 176.000 0.031 0.000 0.978 12 Q CA 1.885 57.702 55.803 0.023 0.000 0.844 12 Q CB -0.070 28.678 28.738 0.017 0.000 0.898 12 Q HN 0.520 nan 8.270 nan 0.000 0.426 13 A N 0.565 123.427 122.820 0.070 0.000 1.898 13 A HA -0.153 4.168 4.320 0.000 0.000 0.216 13 A C 1.984 179.691 177.584 0.206 0.000 1.181 13 A CA 1.242 53.362 52.037 0.138 0.000 0.620 13 A CB -0.608 18.528 19.000 0.227 0.000 0.819 13 A HN 0.480 nan 8.150 nan 0.000 0.442 14 I N -0.433 120.220 120.570 0.138 0.000 2.226 14 I HA -0.274 3.896 4.170 0.000 0.000 0.245 14 I C 2.548 178.719 176.117 0.090 0.000 1.100 14 I CA 1.866 63.235 61.300 0.115 0.000 1.374 14 I CB -0.201 37.825 38.000 0.044 0.000 1.057 14 I HN 0.409 nan 8.210 nan 0.000 0.413 15 K N 0.862 121.292 120.400 0.050 0.000 2.009 15 K HA -0.260 4.060 4.320 0.000 0.000 0.210 15 K C 2.137 178.741 176.600 0.007 0.000 1.049 15 K CA 1.736 58.037 56.287 0.023 0.000 0.929 15 K CB -0.102 32.402 32.500 0.008 0.000 0.714 15 K HN 0.351 nan 8.250 nan 0.000 0.440 16 Q N -0.874 118.908 119.800 -0.029 0.000 2.119 16 Q HA -0.169 4.171 4.340 0.000 0.000 0.201 16 Q C 1.988 177.905 176.000 -0.137 0.000 0.972 16 Q CA 1.703 57.437 55.803 -0.114 0.000 0.847 16 Q CB -0.105 28.515 28.738 -0.198 0.000 0.903 16 Q HN 0.448 nan 8.270 nan 0.000 0.433 17 Y N 0.269 120.564 120.300 -0.008 0.000 2.242 17 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 17 Y C 2.435 178.333 175.900 -0.003 0.000 1.137 17 Y CA 1.066 59.162 58.100 -0.007 0.000 1.181 17 Y CB 0.102 38.552 38.460 -0.017 0.000 0.989 17 Y HN 0.002 nan 8.280 nan 0.000 0.527 18 R N 0.153 120.735 120.500 0.137 0.000 2.075 18 R HA -0.161 4.179 4.340 0.000 0.000 0.232 18 R C 2.047 178.383 176.300 0.059 0.000 1.126 18 R CA 1.731 57.879 56.100 0.080 0.000 0.963 18 R CB -0.247 30.083 30.300 0.051 0.000 0.858 18 R HN 0.448 nan 8.270 nan 0.000 0.435 19 E N 0.294 120.515 120.200 0.036 0.000 2.077 19 E HA -0.185 4.165 4.350 0.000 0.000 0.193 19 E C 2.020 178.646 176.600 0.043 0.000 0.989 19 E CA 1.187 57.600 56.400 0.023 0.000 0.800 19 E CB -0.103 29.590 29.700 -0.011 0.000 0.746 19 E HN 0.363 nan 8.360 nan 0.000 0.452 20 A N 1.129 123.969 122.820 0.033 0.000 1.902 20 A HA -0.163 4.157 4.320 0.000 0.000 0.217 20 A C 2.091 179.747 177.584 0.121 0.000 1.181 20 A CA 0.979 53.054 52.037 0.064 0.000 0.623 20 A CB -0.387 18.632 19.000 0.033 0.000 0.818 20 A HN 0.129 nan 8.150 nan 0.000 0.443 21 L N 0.322 121.608 121.223 0.105 0.000 2.141 21 L HA -0.118 4.222 4.340 0.000 0.000 0.209 21 L C 2.230 179.147 176.870 0.077 0.000 1.094 21 L CA 1.847 56.740 54.840 0.089 0.000 0.763 21 L CB -1.374 40.730 42.059 0.075 0.000 0.908 21 L HN 0.532 nan 8.230 nan 0.000 0.437 22 E N -2.131 118.120 120.200 0.084 0.000 2.265 22 E HA -0.272 4.079 4.350 0.000 0.000 0.196 22 E C 1.752 178.416 176.600 0.108 0.000 0.996 22 E CA 1.115 57.562 56.400 0.078 0.000 0.832 22 E CB -0.094 29.650 29.700 0.074 0.000 0.756 22 E HN 0.488 nan 8.360 nan 0.000 0.491 23 Y N -0.083 120.219 120.300 0.004 0.000 2.479 23 Y HA 0.200 4.750 4.550 0.000 0.000 0.283 23 Y C 0.344 176.246 175.900 0.003 0.000 1.109 23 Y CA 0.288 58.388 58.100 0.001 0.000 1.239 23 Y CB 1.011 39.470 38.460 -0.003 0.000 1.108 23 Y HN -0.191 nan 8.280 nan 0.000 0.548 24 V N 1.291 121.237 119.914 0.054 0.000 2.888 24 V HA 0.394 4.515 4.120 0.000 0.000 0.309 24 V C -1.424 174.674 176.094 0.007 0.000 1.114 24 V CA -1.121 61.173 62.300 -0.011 0.000 0.940 24 V CB 1.931 33.811 31.823 0.095 0.000 1.021 24 V HN 0.028 nan 8.190 nan 0.000 0.426 25 K N 6.351 126.740 120.400 -0.018 0.000 2.219 25 K HA 0.512 4.832 4.320 0.000 0.000 0.280 25 K C -1.231 175.375 176.600 0.009 0.000 1.104 25 K CA 0.248 56.533 56.287 -0.004 0.000 0.925 25 K CB -0.200 32.289 32.500 -0.017 0.000 1.261 25 K HN 0.653 nan 8.250 nan 0.000 0.445 26 L N 7.587 128.825 121.223 0.025 0.000 2.454 26 L HA 0.304 4.644 4.340 0.000 0.000 0.258 26 L C -1.698 175.187 176.870 0.025 0.000 1.025 26 L CA -2.090 52.768 54.840 0.029 0.000 0.901 26 L CB 1.727 43.816 42.059 0.049 0.000 1.210 26 L HN 0.480 nan 8.230 nan 0.000 0.457 27 P HA -0.288 nan 4.420 nan 0.000 0.222 27 P C 1.751 179.048 177.300 -0.005 0.000 1.155 27 P CA 1.216 64.316 63.100 0.000 0.000 0.890 27 P CB 0.409 32.107 31.700 -0.004 0.000 0.790 28 V N -0.696 119.221 119.914 0.005 0.000 2.392 28 V HA -0.250 3.870 4.120 0.000 0.000 0.249 28 V C 2.167 178.255 176.094 -0.011 0.000 1.059 28 V CA 1.752 64.052 62.300 -0.001 0.000 1.051 28 V CB -1.065 30.768 31.823 0.016 0.000 0.658 28 V HN 0.019 nan 8.190 nan 0.000 0.455 29 L N 0.121 121.363 121.223 0.033 0.000 2.083 29 L HA -0.089 4.251 4.340 0.000 0.000 0.209 29 L C 2.803 179.649 176.870 -0.040 0.000 1.083 29 L CA 1.614 56.494 54.840 0.067 0.000 0.752 29 L CB -0.984 41.182 42.059 0.178 0.000 0.899 29 L HN 0.440 nan 8.230 nan 0.000 0.433 30 A N 0.253 123.055 122.820 -0.029 0.000 1.969 30 A HA -0.209 4.111 4.320 0.000 0.000 0.218 30 A C 2.312 179.831 177.584 -0.108 0.000 1.169 30 A CA 1.701 53.703 52.037 -0.058 0.000 0.635 30 A CB -0.302 18.679 19.000 -0.032 0.000 0.810 30 A HN 0.228 nan 8.150 nan 0.000 0.445 31 K N 0.489 120.828 120.400 -0.101 0.000 2.097 31 K HA 0.022 4.343 4.320 0.000 0.000 0.205 31 K C 1.495 177.981 176.600 -0.190 0.000 1.050 31 K CA 1.514 57.731 56.287 -0.117 0.000 0.938 31 K CB -0.565 31.887 32.500 -0.079 0.000 0.718 31 K HN 0.489 nan 8.250 nan 0.000 0.442 32 I N 0.365 120.782 120.570 -0.255 0.000 2.252 32 I HA -0.205 3.965 4.170 0.000 0.000 0.245 32 I C 2.067 177.874 176.117 -0.517 0.000 1.102 32 I CA 0.614 61.666 61.300 -0.414 0.000 1.385 32 I CB -0.292 37.343 38.000 -0.609 0.000 1.064 32 I HN 0.156 nan 8.210 nan 0.000 0.414 33 L N 1.104 122.039 121.223 -0.480 0.000 2.046 33 L HA -0.230 4.110 4.340 0.000 0.000 0.208 33 L C 2.415 179.121 176.870 -0.274 0.000 1.077 33 L CA 1.918 56.549 54.840 -0.348 0.000 0.747 33 L CB -0.795 41.168 42.059 -0.161 0.000 0.896 33 L HN 0.290 nan 8.230 nan 0.000 0.432 34 E N -0.678 119.380 120.200 -0.238 0.000 2.070 34 E HA -0.290 4.060 4.350 0.000 0.000 0.197 34 E C 1.730 178.136 176.600 -0.323 0.000 1.004 34 E CA 1.756 58.023 56.400 -0.222 0.000 0.805 34 E CB -0.111 29.489 29.700 -0.166 0.000 0.744 34 E HN 0.563 nan 8.360 nan 0.000 0.451 35 D N 0.439 120.612 120.400 -0.378 0.000 2.104 35 D HA -0.178 4.462 4.640 0.000 0.000 0.194 35 D C 1.921 177.641 176.300 -0.967 0.000 0.994 35 D CA 1.155 54.795 54.000 -0.599 0.000 0.830 35 D CB -0.223 40.305 40.800 -0.454 0.000 0.959 35 D HN 0.292 nan 8.370 nan 0.000 0.452 36 E N 0.890 120.703 120.200 -0.645 0.000 2.110 36 E HA -0.152 4.198 4.350 0.000 0.000 0.193 36 E C 2.005 178.402 176.600 -0.337 0.000 0.988 36 E CA 0.612 56.735 56.400 -0.461 0.000 0.804 36 E CB -0.344 29.245 29.700 -0.185 0.000 0.745 36 E HN 0.535 nan 8.360 nan 0.000 0.458 37 E N 0.985 121.008 120.200 -0.295 0.000 2.110 37 E HA -0.170 4.181 4.350 0.000 0.000 0.193 37 E C 2.118 178.540 176.600 -0.296 0.000 0.988 37 E CA 0.877 57.145 56.400 -0.221 0.000 0.804 37 E CB -0.066 29.532 29.700 -0.171 0.000 0.745 37 E HN 0.145 nan 8.360 nan 0.000 0.458 38 K N 0.638 120.759 120.400 -0.465 0.000 2.057 38 K HA -0.175 4.145 4.320 0.000 0.000 0.206 38 K C 1.829 177.930 176.600 -0.832 0.000 1.050 38 K CA 1.396 57.272 56.287 -0.685 0.000 0.935 38 K CB -0.108 31.925 32.500 -0.778 0.000 0.715 38 K HN 0.310 nan 8.250 nan 0.000 0.439 39 H N 0.353 119.054 119.070 -0.615 0.000 2.352 39 H HA -0.118 4.438 4.556 0.000 0.000 0.299 39 H C 2.235 177.470 175.328 -0.155 0.000 1.097 39 H CA 1.344 57.180 56.048 -0.353 0.000 1.311 39 H CB 0.070 29.738 29.762 -0.157 0.000 1.377 39 H HN 0.167 nan 8.280 nan 0.000 0.504 40 I N 0.829 121.381 120.570 -0.029 0.000 2.226 40 I HA -0.215 3.955 4.170 0.000 0.000 0.245 40 I C 2.535 178.660 176.117 0.012 0.000 1.100 40 I CA 1.291 62.594 61.300 0.005 0.000 1.374 40 I CB -0.412 37.575 38.000 -0.022 0.000 1.057 40 I HN 0.327 nan 8.210 nan 0.000 0.413 41 E N 0.802 120.971 120.200 -0.053 0.000 2.085 41 E HA -0.239 4.111 4.350 0.000 0.000 0.194 41 E C 2.074 178.789 176.600 0.191 0.000 0.994 41 E CA 1.704 58.118 56.400 0.024 0.000 0.801 41 E CB -0.188 29.498 29.700 -0.024 0.000 0.743 41 E HN 0.341 nan 8.360 nan 0.000 0.453 42 W N 0.464 121.792 121.300 0.046 0.000 2.381 42 W HA -0.021 4.639 4.660 -0.000 0.000 0.301 42 W C 2.134 178.670 176.519 0.029 0.000 1.205 42 W CA 0.598 57.967 57.345 0.040 0.000 1.285 42 W CB -1.089 28.404 29.460 0.055 0.000 1.133 42 W HN 0.177 nan 8.180 nan 0.000 0.521 43 L N -0.070 121.309 121.223 0.259 0.000 2.056 43 L HA -0.179 4.161 4.340 0.000 0.000 0.207 43 L C 2.301 179.227 176.870 0.094 0.000 1.078 43 L CA 1.401 56.329 54.840 0.146 0.000 0.749 43 L CB -0.848 41.276 42.059 0.109 0.000 0.901 43 L HN -0.014 nan 8.230 nan 0.000 0.433 44 E N -0.435 119.819 120.200 0.089 0.000 2.085 44 E HA -0.195 4.156 4.350 0.000 0.000 0.194 44 E C 2.096 178.733 176.600 0.062 0.000 0.994 44 E CA 1.771 58.206 56.400 0.060 0.000 0.801 44 E CB -0.111 29.620 29.700 0.052 0.000 0.743 44 E HN 0.461 nan 8.360 nan 0.000 0.453 45 T N 1.421 116.031 114.554 0.094 0.000 2.622 45 T HA -0.166 4.185 4.350 0.000 0.000 0.266 45 T C 1.982 176.710 174.700 0.047 0.000 1.047 45 T CA 1.208 63.353 62.100 0.076 0.000 1.159 45 T CB -0.277 68.654 68.868 0.105 0.000 0.863 45 T HN 0.118 nan 8.240 nan 0.000 0.422 46 I N 0.358 120.959 120.570 0.051 0.000 2.335 46 I HA -0.103 4.067 4.170 0.000 0.000 0.251 46 I C 1.024 177.143 176.117 0.003 0.000 1.129 46 I CA 0.455 61.768 61.300 0.022 0.000 1.402 46 I CB -0.332 37.683 38.000 0.025 0.000 1.069 46 I HN 0.142 nan 8.210 nan 0.000 0.424 47 L N -0.147 121.081 121.223 0.008 0.000 2.770 47 L HA 0.403 4.743 4.340 0.000 0.000 0.229 47 L C 1.141 178.010 176.870 -0.002 0.000 1.173 47 L CA 0.059 54.894 54.840 -0.008 0.000 0.871 47 L CB -0.579 41.476 42.059 -0.006 0.000 1.682 47 L HN 0.036 nan 8.230 nan 0.000 0.523 48 G N 0.000 108.796 108.800 -0.007 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 45.098 45.100 -0.003 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925