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 3nmd_1_B DATA FIRST_RESID 4 DATA SEQUENCE LRDLQYALQE KIEELRQRDA LIDELELELD QKDELIQXLQ NELDKYR 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.893 176.870 0.038 0.000 1.165 4 L CA 0.000 54.857 54.840 0.028 0.000 0.813 4 L CB 0.000 42.067 42.059 0.014 0.000 0.961 5 R N 0.432 120.973 120.500 0.068 0.000 2.115 5 R HA -0.081 4.260 4.340 0.001 0.000 0.230 5 R C 0.998 177.440 176.300 0.235 0.000 1.111 5 R CA 1.656 57.827 56.100 0.118 0.000 0.976 5 R CB -0.100 30.320 30.300 0.200 0.000 0.870 5 R HN 0.423 nan 8.270 nan 0.000 0.445 6 D N 0.790 121.297 120.400 0.178 0.000 2.149 6 D HA -0.162 4.479 4.640 0.001 0.000 0.198 6 D C 1.912 178.291 176.300 0.132 0.000 0.990 6 D CA 1.005 55.103 54.000 0.164 0.000 0.839 6 D CB -0.092 40.756 40.800 0.081 0.000 0.948 6 D HN 0.206 nan 8.370 nan 0.000 0.460 7 L N 0.315 121.585 121.223 0.077 0.000 2.056 7 L HA -0.165 4.176 4.340 0.001 0.000 0.207 7 L C 2.527 179.413 176.870 0.025 0.000 1.078 7 L CA 1.039 55.905 54.840 0.044 0.000 0.749 7 L CB -0.346 41.726 42.059 0.022 0.000 0.901 7 L HN 0.021 nan 8.230 nan 0.000 0.433 8 Q N -0.952 118.841 119.800 -0.010 0.000 2.084 8 Q HA -0.229 4.111 4.340 0.001 0.000 0.202 8 Q C 2.137 178.071 176.000 -0.111 0.000 0.978 8 Q CA 1.855 57.600 55.803 -0.097 0.000 0.844 8 Q CB -0.193 28.428 28.738 -0.194 0.000 0.898 8 Q HN 0.435 nan 8.270 nan 0.000 0.426 9 Y N 0.036 120.336 120.300 0.000 0.000 2.200 9 Y HA -0.199 4.351 4.550 0.000 0.000 0.290 9 Y C 2.377 178.277 175.900 0.000 0.000 1.137 9 Y CA 1.053 59.153 58.100 0.000 0.000 1.163 9 Y CB -0.522 37.938 38.460 0.000 0.000 0.988 9 Y HN 0.146 nan 8.280 nan 0.000 0.518 10 A N -0.289 122.621 122.820 0.149 0.000 1.902 10 A HA -0.187 4.134 4.320 0.001 0.000 0.217 10 A C 2.183 179.796 177.584 0.049 0.000 1.181 10 A CA 1.716 53.803 52.037 0.083 0.000 0.623 10 A CB -1.056 17.980 19.000 0.060 0.000 0.818 10 A HN 0.421 nan 8.150 nan 0.000 0.443 11 L N -0.656 120.584 121.223 0.029 0.000 2.056 11 L HA -0.148 4.192 4.340 0.001 0.000 0.207 11 L C 2.440 179.314 176.870 0.007 0.000 1.078 11 L CA 2.630 57.476 54.840 0.009 0.000 0.749 11 L CB -0.725 41.329 42.059 -0.008 0.000 0.901 11 L HN 0.443 nan 8.230 nan 0.000 0.433 12 Q N 0.069 119.871 119.800 0.004 0.000 2.084 12 Q HA -0.262 4.079 4.340 0.001 0.000 0.202 12 Q C 2.237 178.253 176.000 0.027 0.000 0.978 12 Q CA 2.170 57.976 55.803 0.005 0.000 0.844 12 Q CB -0.314 28.419 28.738 -0.009 0.000 0.898 12 Q HN 0.685 nan 8.270 nan 0.000 0.426 13 E N -0.762 119.467 120.200 0.048 0.000 2.077 13 E HA -0.202 4.149 4.350 0.001 0.000 0.193 13 E C 1.477 178.093 176.600 0.027 0.000 0.989 13 E CA 1.026 57.452 56.400 0.043 0.000 0.800 13 E CB 0.114 29.845 29.700 0.052 0.000 0.746 13 E HN 0.114 nan 8.360 nan 0.000 0.452 14 K N 0.520 120.934 120.400 0.023 0.000 2.097 14 K HA -0.099 4.221 4.320 0.001 0.000 0.205 14 K C 2.144 178.751 176.600 0.011 0.000 1.050 14 K CA 0.773 57.069 56.287 0.015 0.000 0.938 14 K CB -0.402 32.106 32.500 0.013 0.000 0.718 14 K HN 0.311 nan 8.250 nan 0.000 0.442 15 I N 1.580 122.155 120.570 0.009 0.000 2.179 15 I HA -0.267 3.903 4.170 0.001 0.000 0.242 15 I C 2.233 178.354 176.117 0.007 0.000 1.088 15 I CA 1.286 62.589 61.300 0.005 0.000 1.357 15 I CB -0.223 37.777 38.000 0.001 0.000 1.051 15 I HN 0.171 nan 8.210 nan 0.000 0.409 16 E N 0.749 120.955 120.200 0.011 0.000 2.085 16 E HA -0.260 4.090 4.350 0.001 0.000 0.194 16 E C 2.035 178.641 176.600 0.010 0.000 0.994 16 E CA 1.363 57.770 56.400 0.011 0.000 0.801 16 E CB -0.316 29.394 29.700 0.016 0.000 0.743 16 E HN 0.595 nan 8.360 nan 0.000 0.453 17 E N 0.822 121.028 120.200 0.011 0.000 2.110 17 E HA -0.102 4.249 4.350 0.001 0.000 0.193 17 E C 2.269 178.873 176.600 0.007 0.000 0.988 17 E CA 0.336 56.742 56.400 0.009 0.000 0.804 17 E CB -0.046 29.660 29.700 0.010 0.000 0.745 17 E HN 0.154 nan 8.360 nan 0.000 0.458 18 L N 0.692 121.919 121.223 0.006 0.000 2.046 18 L HA -0.196 4.144 4.340 0.001 0.000 0.208 18 L C 2.474 179.347 176.870 0.004 0.000 1.077 18 L CA 1.301 56.144 54.840 0.005 0.000 0.747 18 L CB -0.147 41.914 42.059 0.004 0.000 0.896 18 L HN 0.121 nan 8.230 nan 0.000 0.432 19 R N -0.603 119.900 120.500 0.004 0.000 2.091 19 R HA -0.230 4.110 4.340 0.001 0.000 0.238 19 R C 2.230 178.533 176.300 0.004 0.000 1.136 19 R CA 1.818 57.920 56.100 0.004 0.000 0.959 19 R CB -0.292 30.011 30.300 0.004 0.000 0.856 19 R HN 0.548 nan 8.270 nan 0.000 0.437 20 Q N -0.283 119.519 119.800 0.005 0.000 2.050 20 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 20 Q C 2.193 178.195 176.000 0.004 0.000 0.980 20 Q CA 1.278 57.084 55.803 0.004 0.000 0.840 20 Q CB -0.093 28.648 28.738 0.005 0.000 0.898 20 Q HN 0.081 nan 8.270 nan 0.000 0.424 21 R N 0.921 121.423 120.500 0.004 0.000 2.083 21 R HA -0.127 4.214 4.340 0.001 0.000 0.237 21 R C 1.682 177.983 176.300 0.003 0.000 1.137 21 R CA 1.637 57.739 56.100 0.003 0.000 0.951 21 R CB -0.473 29.829 30.300 0.003 0.000 0.851 21 R HN 0.289 nan 8.270 nan 0.000 0.434 22 D N -0.343 120.059 120.400 0.003 0.000 2.144 22 D HA -0.083 4.558 4.640 0.001 0.000 0.199 22 D C 1.671 177.973 176.300 0.002 0.000 0.984 22 D CA 1.560 55.561 54.000 0.002 0.000 0.834 22 D CB -0.277 40.524 40.800 0.002 0.000 0.955 22 D HN 0.269 nan 8.370 nan 0.000 0.465 23 A N 0.749 123.570 122.820 0.002 0.000 1.902 23 A HA -0.139 4.181 4.320 0.001 0.000 0.217 23 A C 2.132 179.717 177.584 0.002 0.000 1.181 23 A CA 1.026 53.064 52.037 0.002 0.000 0.623 23 A CB -0.721 18.280 19.000 0.002 0.000 0.818 23 A HN 0.256 nan 8.150 nan 0.000 0.443 24 L N 0.053 121.278 121.223 0.002 0.000 2.046 24 L HA -0.111 4.230 4.340 0.001 0.000 0.208 24 L C 2.183 179.054 176.870 0.002 0.000 1.077 24 L CA 1.737 56.578 54.840 0.002 0.000 0.747 24 L CB -0.505 41.555 42.059 0.002 0.000 0.896 24 L HN 0.435 nan 8.230 nan 0.000 0.432 25 I N -0.324 120.247 120.570 0.002 0.000 2.286 25 I HA -0.288 3.882 4.170 0.001 0.000 0.248 25 I C 1.959 178.077 176.117 0.002 0.000 1.115 25 I CA 1.345 62.646 61.300 0.002 0.000 1.392 25 I CB -0.502 37.499 38.000 0.002 0.000 1.065 25 I HN 0.289 nan 8.210 nan 0.000 0.418 26 D N 0.448 120.849 120.400 0.002 0.000 2.117 26 D HA -0.229 4.412 4.640 0.001 0.000 0.197 26 D C 2.014 178.315 176.300 0.002 0.000 0.987 26 D CA 1.196 55.197 54.000 0.001 0.000 0.829 26 D CB -0.229 40.572 40.800 0.001 0.000 0.961 26 D HN 0.452 nan 8.370 nan 0.000 0.460 27 E N 0.579 120.780 120.200 0.002 0.000 2.047 27 E HA -0.146 4.205 4.350 0.001 0.000 0.191 27 E C 2.228 178.829 176.600 0.001 0.000 0.987 27 E CA 0.594 56.995 56.400 0.002 0.000 0.799 27 E CB -0.188 29.512 29.700 0.002 0.000 0.752 27 E HN 0.220 nan 8.360 nan 0.000 0.449 28 L N 0.677 121.901 121.223 0.001 0.000 2.042 28 L HA -0.190 4.150 4.340 0.001 0.000 0.210 28 L C 2.593 179.463 176.870 0.001 0.000 1.076 28 L CA 1.613 56.454 54.840 0.001 0.000 0.749 28 L CB -0.469 41.591 42.059 0.001 0.000 0.893 28 L HN 0.235 nan 8.230 nan 0.000 0.432 29 E N -0.109 120.091 120.200 0.001 0.000 2.106 29 E HA -0.246 4.104 4.350 0.001 0.000 0.192 29 E C 2.079 178.679 176.600 0.002 0.000 0.984 29 E CA 0.955 57.356 56.400 0.001 0.000 0.806 29 E CB -0.115 29.585 29.700 0.001 0.000 0.750 29 E HN 0.248 nan 8.360 nan 0.000 0.458 30 L N 1.673 122.897 121.223 0.002 0.000 2.046 30 L HA -0.169 4.172 4.340 0.001 0.000 0.208 30 L C 1.900 178.771 176.870 0.002 0.000 1.077 30 L CA 1.827 56.668 54.840 0.002 0.000 0.747 30 L CB -0.285 41.775 42.059 0.002 0.000 0.896 30 L HN 0.033 nan 8.230 nan 0.000 0.432 31 E N -0.520 119.681 120.200 0.002 0.000 2.077 31 E HA -0.231 4.120 4.350 0.001 0.000 0.193 31 E C 2.091 178.692 176.600 0.002 0.000 0.989 31 E CA 1.803 58.204 56.400 0.001 0.000 0.800 31 E CB -0.297 29.404 29.700 0.001 0.000 0.746 31 E HN 0.639 nan 8.360 nan 0.000 0.452 32 L N -0.371 120.853 121.223 0.002 0.000 2.217 32 L HA -0.003 4.337 4.340 0.001 0.000 0.211 32 L C 1.519 178.390 176.870 0.002 0.000 1.107 32 L CA 1.492 56.333 54.840 0.002 0.000 0.783 32 L CB -0.480 41.580 42.059 0.001 0.000 0.919 32 L HN -0.183 nan 8.230 nan 0.000 0.442 33 D N 0.425 120.826 120.400 0.002 0.000 2.144 33 D HA -0.184 4.457 4.640 0.001 0.000 0.199 33 D C 2.278 178.580 176.300 0.002 0.000 0.984 33 D CA 1.461 55.462 54.000 0.002 0.000 0.834 33 D CB -0.087 40.715 40.800 0.002 0.000 0.955 33 D HN 0.592 nan 8.370 nan 0.000 0.465 34 Q N 0.008 119.809 119.800 0.002 0.000 2.187 34 Q HA -0.011 4.329 4.340 0.001 0.000 0.199 34 Q C 2.031 178.033 176.000 0.003 0.000 0.957 34 Q CA 0.654 56.459 55.803 0.003 0.000 0.857 34 Q CB 0.197 28.936 28.738 0.002 0.000 0.929 34 Q HN 0.233 nan 8.270 nan 0.000 0.453 35 K N 0.660 121.061 120.400 0.002 0.000 2.097 35 K HA -0.144 4.177 4.320 0.001 0.000 0.205 35 K C 1.449 178.051 176.600 0.003 0.000 1.050 35 K CA 1.167 57.456 56.287 0.002 0.000 0.938 35 K CB 0.014 32.515 32.500 0.002 0.000 0.718 35 K HN 0.171 nan 8.250 nan 0.000 0.442 36 D N 1.219 121.620 120.400 0.003 0.000 2.123 36 D HA -0.159 4.482 4.640 0.001 0.000 0.196 36 D C 1.756 178.058 176.300 0.004 0.000 0.992 36 D CA 1.255 55.257 54.000 0.003 0.000 0.833 36 D CB -0.016 40.786 40.800 0.003 0.000 0.954 36 D HN 0.327 nan 8.370 nan 0.000 0.455 37 E N 0.100 120.302 120.200 0.004 0.000 2.072 37 E HA -0.076 4.275 4.350 0.001 0.000 0.191 37 E C 2.440 179.044 176.600 0.006 0.000 0.985 37 E CA 0.315 56.718 56.400 0.005 0.000 0.801 37 E CB -0.044 29.659 29.700 0.005 0.000 0.750 37 E HN 0.254 nan 8.360 nan 0.000 0.452 38 L N 0.792 122.018 121.223 0.005 0.000 2.012 38 L HA -0.222 4.119 4.340 0.001 0.000 0.210 38 L C 2.537 179.412 176.870 0.007 0.000 1.073 38 L CA 1.072 55.916 54.840 0.006 0.000 0.748 38 L CB -0.448 41.614 42.059 0.004 0.000 0.891 38 L HN 0.179 nan 8.230 nan 0.000 0.431 39 I N -0.650 119.923 120.570 0.006 0.000 2.163 39 I HA -0.270 3.901 4.170 0.001 0.000 0.243 39 I C 1.813 177.935 176.117 0.009 0.000 1.085 39 I CA 0.683 61.987 61.300 0.006 0.000 1.347 39 I CB -0.128 37.875 38.000 0.005 0.000 1.044 39 I HN 0.326 nan 8.210 nan 0.000 0.408 43 Q N 0.952 120.767 119.800 0.025 0.000 2.079 43 Q HA -0.120 4.220 4.340 0.001 0.000 0.200 43 Q C 1.440 177.462 176.000 0.037 0.000 0.974 43 Q CA 2.173 57.993 55.803 0.028 0.000 0.840 43 Q CB -0.113 28.637 28.738 0.019 0.000 0.898 43 Q HN 0.542 nan 8.270 nan 0.000 0.430 44 N N 0.291 119.010 118.700 0.032 0.000 2.104 44 N HA -0.212 4.528 4.740 0.001 0.000 0.190 44 N C 1.683 177.223 175.510 0.051 0.000 1.024 44 N CA 0.882 53.952 53.050 0.033 0.000 0.853 44 N CB -0.003 38.498 38.487 0.023 0.000 1.008 44 N HN 0.130 nan 8.380 nan 0.000 0.424 45 E N 1.400 121.641 120.200 0.068 0.000 2.051 45 E HA -0.079 4.272 4.350 0.001 0.000 0.192 45 E C 1.843 178.567 176.600 0.207 0.000 0.991 45 E CA 0.781 57.253 56.400 0.120 0.000 0.799 45 E CB -0.288 29.479 29.700 0.111 0.000 0.748 45 E HN 0.260 nan 8.360 nan 0.000 0.449 46 L N 0.624 121.938 121.223 0.152 0.000 2.131 46 L HA -0.196 4.145 4.340 0.001 0.000 0.210 46 L C 1.225 178.202 176.870 0.178 0.000 1.092 46 L CA 1.597 56.541 54.840 0.173 0.000 0.759 46 L CB -0.364 41.739 42.059 0.073 0.000 0.903 46 L HN 0.198 nan 8.230 nan 0.000 0.435 47 D N 0.024 120.485 120.400 0.102 0.000 2.263 47 D HA -0.180 4.461 4.640 0.001 0.000 0.208 47 D C 2.031 178.350 176.300 0.031 0.000 0.971 47 D CA 0.948 54.983 54.000 0.059 0.000 0.867 47 D CB 0.063 40.883 40.800 0.032 0.000 0.929 47 D HN 0.366 nan 8.370 nan 0.000 0.492 48 K N -0.564 119.844 120.400 0.014 0.000 2.148 48 K HA -0.104 4.217 4.320 0.001 0.000 0.204 48 K C 1.676 178.132 176.600 -0.240 0.000 1.050 48 K CA 0.816 57.014 56.287 -0.147 0.000 0.942 48 K CB 0.002 32.340 32.500 -0.270 0.000 0.724 48 K HN 0.276 nan 8.250 nan 0.000 0.446 49 Y N 0.450 120.750 120.300 0.000 0.000 2.389 49 Y HA 0.108 4.658 4.550 0.000 0.000 0.292 49 Y C 0.711 176.611 175.900 0.000 0.000 1.117 49 Y CA -0.251 57.849 58.100 0.000 0.000 1.195 49 Y CB 0.079 38.539 38.460 0.000 0.000 1.076 49 Y HN -0.109 nan 8.280 nan 0.000 0.548 50 R N 0.000 120.591 120.500 0.152 0.000 0.000 50 R HA 0.000 4.341 4.340 0.001 0.000 0.000 50 R CA 0.000 56.155 56.100 0.091 0.000 0.000 50 R CB 0.000 30.330 30.300 0.050 0.000 0.000 50 R HN 0.000 nan 8.270 nan 0.000 0.000