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 1bdv_1_A DATA FIRST_RESID 7 DATA SEQUENCE MPQVNLRWPR EVLDLVRKVA EENGRSVNSE IYQRVMESFK KEGRIG 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.288 176.300 -0.020 0.000 1.140 7 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 7 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 8 P HA 0.215 nan 4.420 nan 0.000 0.268 8 P C -0.950 176.342 177.300 -0.014 0.000 1.205 8 P CA -0.082 63.012 63.100 -0.010 0.000 0.771 8 P CB 0.578 32.277 31.700 -0.002 0.000 0.858 9 Q N 0.255 120.044 119.800 -0.018 0.000 2.354 9 Q HA 0.430 4.770 4.340 0.000 0.000 0.244 9 Q C -0.796 175.190 176.000 -0.023 0.000 0.969 9 Q CA -0.565 55.222 55.803 -0.026 0.000 0.885 9 Q CB 1.062 29.782 28.738 -0.029 0.000 1.241 9 Q HN 0.221 nan 8.270 nan 0.000 0.461 10 V N 2.183 122.076 119.914 -0.034 0.000 2.525 10 V HA 0.184 4.305 4.120 0.000 0.000 0.299 10 V C -0.454 175.602 176.094 -0.063 0.000 1.034 10 V CA -0.840 61.440 62.300 -0.033 0.000 0.863 10 V CB 1.638 33.448 31.823 -0.022 0.000 0.999 10 V HN 0.752 nan 8.190 nan 0.000 0.423 11 N N 5.405 124.072 118.700 -0.056 0.000 2.415 11 N HA 0.398 5.139 4.740 0.000 0.000 0.246 11 N C -1.029 174.416 175.510 -0.107 0.000 1.078 11 N CA -0.392 52.612 53.050 -0.076 0.000 0.942 11 N CB 0.641 39.100 38.487 -0.046 0.000 1.140 11 N HN 0.581 nan 8.380 nan 0.000 0.501 12 L N 3.965 125.064 121.223 -0.207 0.000 2.289 12 L HA 0.458 4.798 4.340 0.000 0.000 0.285 12 L C 0.412 177.106 176.870 -0.292 0.000 1.049 12 L CA -0.663 53.969 54.840 -0.347 0.000 0.804 12 L CB 1.355 42.951 42.059 -0.771 0.000 1.195 12 L HN 0.335 nan 8.230 nan 0.000 0.428 13 R N 3.387 123.817 120.500 -0.117 0.000 2.358 13 R HA 0.391 4.732 4.340 0.000 0.000 0.309 13 R C -1.693 174.793 176.300 0.310 0.000 1.026 13 R CA -0.611 55.511 56.100 0.036 0.000 0.909 13 R CB 1.515 31.850 30.300 0.059 0.000 1.153 13 R HN 0.422 nan 8.270 nan 0.000 0.515 14 W N 2.179 123.480 121.300 0.002 0.000 2.936 14 W HA 0.382 5.042 4.660 0.000 0.000 0.338 14 W C -2.196 174.323 176.519 -0.000 0.000 1.121 14 W CA -2.986 54.359 57.345 0.000 0.000 1.209 14 W CB 0.382 29.842 29.460 -0.001 0.000 1.420 14 W HN 0.285 nan 8.180 nan 0.000 0.516 15 P HA -0.069 nan 4.420 nan 0.000 0.261 15 P C 1.255 178.623 177.300 0.114 0.000 1.158 15 P CA 0.528 63.688 63.100 0.099 0.000 0.758 15 P CB 0.759 32.478 31.700 0.032 0.000 0.763 16 R N 3.557 124.106 120.500 0.082 0.000 2.103 16 R HA -0.250 4.090 4.340 0.000 0.000 0.242 16 R C 2.384 178.722 176.300 0.063 0.000 1.142 16 R CA 2.345 58.488 56.100 0.071 0.000 0.960 16 R CB -0.618 29.710 30.300 0.047 0.000 0.858 16 R HN 0.625 nan 8.270 nan 0.000 0.439 17 E N -0.231 119.995 120.200 0.044 0.000 2.130 17 E HA -0.168 4.182 4.350 0.000 0.000 0.196 17 E C 1.915 178.539 176.600 0.041 0.000 0.998 17 E CA 1.858 58.277 56.400 0.032 0.000 0.806 17 E CB -0.838 28.871 29.700 0.015 0.000 0.738 17 E HN 0.293 nan 8.360 nan 0.000 0.459 18 V N 0.447 120.393 119.914 0.054 0.000 2.379 18 V HA -0.137 3.983 4.120 0.000 0.000 0.245 18 V C 2.741 178.921 176.094 0.143 0.000 1.044 18 V CA 1.573 63.914 62.300 0.068 0.000 1.036 18 V CB -0.404 31.431 31.823 0.019 0.000 0.664 18 V HN 0.539 nan 8.190 nan 0.000 0.453 19 L N -0.222 121.113 121.223 0.187 0.000 2.017 19 L HA -0.194 4.146 4.340 0.000 0.000 0.208 19 L C 2.432 179.362 176.870 0.100 0.000 1.073 19 L CA 1.710 56.656 54.840 0.176 0.000 0.745 19 L CB -0.854 41.285 42.059 0.132 0.000 0.894 19 L HN 0.302 nan 8.230 nan 0.000 0.432 20 D N 0.117 120.561 120.400 0.072 0.000 2.104 20 D HA -0.213 4.427 4.640 0.000 0.000 0.194 20 D C 2.285 178.612 176.300 0.046 0.000 0.994 20 D CA 1.159 55.187 54.000 0.047 0.000 0.830 20 D CB -0.175 40.647 40.800 0.036 0.000 0.959 20 D HN 0.227 nan 8.370 nan 0.000 0.452 21 L N 0.678 121.931 121.223 0.050 0.000 2.042 21 L HA -0.176 4.164 4.340 0.000 0.000 0.210 21 L C 2.382 179.284 176.870 0.053 0.000 1.076 21 L CA 1.019 55.884 54.840 0.042 0.000 0.749 21 L CB -0.198 41.882 42.059 0.034 0.000 0.893 21 L HN -0.053 nan 8.230 nan 0.000 0.432 22 V N -0.069 119.894 119.914 0.082 0.000 2.332 22 V HA -0.311 3.809 4.120 0.000 0.000 0.248 22 V C 2.622 178.751 176.094 0.058 0.000 1.055 22 V CA 1.846 64.200 62.300 0.091 0.000 1.038 22 V CB -0.663 31.248 31.823 0.147 0.000 0.651 22 V HN 0.465 nan 8.190 nan 0.000 0.450 23 R N -0.249 120.281 120.500 0.049 0.000 2.081 23 R HA -0.145 4.196 4.340 0.000 0.000 0.235 23 R C 2.520 178.835 176.300 0.025 0.000 1.131 23 R CA 1.276 57.393 56.100 0.030 0.000 0.960 23 R CB -0.338 29.976 30.300 0.024 0.000 0.856 23 R HN 0.361 nan 8.270 nan 0.000 0.436 24 K N 0.906 121.321 120.400 0.026 0.000 2.057 24 K HA -0.100 4.221 4.320 0.000 0.000 0.206 24 K C 1.946 178.558 176.600 0.019 0.000 1.050 24 K CA 1.279 57.577 56.287 0.020 0.000 0.935 24 K CB 0.010 32.522 32.500 0.019 0.000 0.715 24 K HN 0.035 nan 8.250 nan 0.000 0.439 25 V N 1.330 121.259 119.914 0.024 0.000 2.358 25 V HA -0.211 3.909 4.120 0.000 0.000 0.246 25 V C 2.565 178.673 176.094 0.023 0.000 1.047 25 V CA 1.834 64.148 62.300 0.023 0.000 1.035 25 V CB -0.844 30.995 31.823 0.028 0.000 0.658 25 V HN 0.364 nan 8.190 nan 0.000 0.452 26 A N 0.233 123.069 122.820 0.026 0.000 1.883 26 A HA -0.246 4.074 4.320 0.000 0.000 0.217 26 A C 2.370 179.964 177.584 0.016 0.000 1.186 26 A CA 2.587 54.638 52.037 0.023 0.000 0.624 26 A CB -0.934 18.080 19.000 0.022 0.000 0.822 26 A HN 0.613 nan 8.150 nan 0.000 0.444 27 E N 0.763 120.971 120.200 0.014 0.000 2.038 27 E HA -0.290 4.060 4.350 0.000 0.000 0.195 27 E C 1.782 178.388 176.600 0.010 0.000 1.000 27 E CA 1.988 58.394 56.400 0.010 0.000 0.803 27 E CB -1.090 28.616 29.700 0.010 0.000 0.750 27 E HN 0.977 nan 8.360 nan 0.000 0.448 28 E N 0.049 120.256 120.200 0.011 0.000 2.106 28 E HA -0.128 4.222 4.350 0.000 0.000 0.192 28 E C 1.538 178.144 176.600 0.011 0.000 0.984 28 E CA 1.105 57.511 56.400 0.010 0.000 0.806 28 E CB -0.104 29.602 29.700 0.010 0.000 0.750 28 E HN 0.348 nan 8.360 nan 0.000 0.458 29 N N 0.703 119.411 118.700 0.014 0.000 2.515 29 N HA 0.043 4.783 4.740 0.000 0.000 0.191 29 N C 0.725 176.243 175.510 0.014 0.000 1.182 29 N CA 0.974 54.033 53.050 0.015 0.000 0.879 29 N CB 0.672 39.170 38.487 0.019 0.000 0.984 29 N HN 0.465 nan 8.380 nan 0.000 0.453 30 G N 1.147 109.954 108.800 0.012 0.000 2.198 30 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 30 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 30 G C 0.083 174.989 174.900 0.010 0.000 1.025 30 G CA 0.703 45.809 45.100 0.010 0.000 0.769 30 G HN 0.592 nan 8.290 nan 0.000 0.507 31 R N -1.524 118.983 120.500 0.012 0.000 2.885 31 R HA 0.818 5.158 4.340 0.000 0.000 0.260 31 R C 0.428 176.732 176.300 0.008 0.000 1.107 31 R CA -0.295 55.812 56.100 0.011 0.000 0.978 31 R CB 0.502 30.814 30.300 0.020 0.000 1.227 31 R HN 0.642 nan 8.270 nan 0.000 0.473 32 S N -0.464 115.237 115.700 0.002 0.000 2.632 32 S HA 0.129 4.599 4.470 0.000 0.000 0.267 32 S C 1.149 175.750 174.600 0.002 0.000 1.276 32 S CA -0.758 57.439 58.200 -0.005 0.000 0.998 32 S CB 1.413 64.602 63.200 -0.018 0.000 0.953 32 S HN 0.400 nan 8.310 nan 0.000 0.547 33 V N 1.887 121.798 119.914 -0.005 0.000 2.427 33 V HA -0.117 4.003 4.120 0.000 0.000 0.248 33 V C 2.676 178.769 176.094 -0.003 0.000 1.051 33 V CA 2.174 64.474 62.300 -0.001 0.000 1.048 33 V CB -1.526 30.286 31.823 -0.018 0.000 0.666 33 V HN 0.970 nan 8.190 nan 0.000 0.456 34 N N 0.437 119.123 118.700 -0.023 0.000 2.149 34 N HA -0.155 4.585 4.740 0.000 0.000 0.188 34 N C 1.725 177.236 175.510 0.002 0.000 1.019 34 N CA 1.837 54.868 53.050 -0.030 0.000 0.857 34 N CB -0.111 38.339 38.487 -0.061 0.000 0.997 34 N HN 0.387 nan 8.380 nan 0.000 0.426 35 S N -0.957 114.747 115.700 0.008 0.000 2.524 35 S HA 0.050 4.520 4.470 0.000 0.000 0.216 35 S C 1.362 176.024 174.600 0.104 0.000 0.987 35 S CA 0.043 58.272 58.200 0.049 0.000 0.909 35 S CB 0.128 63.336 63.200 0.012 0.000 0.781 35 S HN 0.369 nan 8.310 nan 0.000 0.521 36 E N 2.217 122.462 120.200 0.076 0.000 2.042 36 E HA 0.115 4.465 4.350 0.000 0.000 0.189 36 E C 1.720 178.375 176.600 0.092 0.000 0.974 36 E CA 0.779 57.223 56.400 0.073 0.000 0.806 36 E CB -0.339 29.393 29.700 0.053 0.000 0.769 36 E HN 0.399 nan 8.360 nan 0.000 0.451 37 I N 0.219 120.849 120.570 0.100 0.000 2.076 37 I HA -0.321 3.850 4.170 0.000 0.000 0.237 37 I C 2.149 178.336 176.117 0.116 0.000 1.059 37 I CA 1.706 63.076 61.300 0.116 0.000 1.317 37 I CB -0.598 37.458 38.000 0.093 0.000 1.037 37 I HN 0.211 nan 8.210 nan 0.000 0.398 38 Y N 1.627 121.931 120.300 0.008 0.000 2.029 38 Y HA -0.440 4.110 4.550 0.000 0.000 0.269 38 Y C 2.774 178.675 175.900 0.002 0.000 1.201 38 Y CA 2.529 60.633 58.100 0.007 0.000 1.115 38 Y CB -0.631 37.836 38.460 0.012 0.000 0.945 38 Y HN 0.170 nan 8.280 nan 0.000 0.497 39 Q N 0.114 119.976 119.800 0.103 0.000 2.061 39 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 39 Q C 2.361 178.325 176.000 -0.060 0.000 0.984 39 Q CA 2.311 58.118 55.803 0.006 0.000 0.846 39 Q CB -0.252 28.524 28.738 0.064 0.000 0.902 39 Q HN 0.495 nan 8.270 nan 0.000 0.421 40 R N -1.150 119.331 120.500 -0.032 0.000 2.092 40 R HA -0.071 4.269 4.340 0.000 0.000 0.231 40 R C 2.253 178.472 176.300 -0.134 0.000 1.119 40 R CA 1.340 57.407 56.100 -0.056 0.000 0.970 40 R CB -0.311 29.980 30.300 -0.016 0.000 0.864 40 R HN 0.138 nan 8.270 nan 0.000 0.440 41 V N 0.793 120.601 119.914 -0.178 0.000 2.323 41 V HA -0.228 3.892 4.120 0.000 0.000 0.244 41 V C 2.196 177.992 176.094 -0.496 0.000 1.041 41 V CA 1.518 63.605 62.300 -0.355 0.000 1.025 41 V CB -0.320 31.325 31.823 -0.297 0.000 0.656 41 V HN 0.194 nan 8.190 nan 0.000 0.451 42 M N -0.399 118.986 119.600 -0.358 0.000 2.108 42 M HA -0.148 4.332 4.480 0.000 0.000 0.261 42 M C 2.104 178.337 176.300 -0.111 0.000 1.066 42 M CA 1.572 56.737 55.300 -0.225 0.000 1.107 42 M CB -0.815 31.573 32.600 -0.353 0.000 1.356 42 M HN 0.228 nan 8.290 nan 0.000 0.406 43 E N -0.319 119.805 120.200 -0.126 0.000 2.085 43 E HA -0.148 4.202 4.350 0.000 0.000 0.194 43 E C 2.038 178.602 176.600 -0.059 0.000 0.994 43 E CA 1.738 58.098 56.400 -0.067 0.000 0.801 43 E CB -0.222 29.444 29.700 -0.057 0.000 0.743 43 E HN 0.643 nan 8.360 nan 0.000 0.453 44 S N -0.216 115.403 115.700 -0.135 0.000 2.423 44 S HA -0.086 4.384 4.470 0.000 0.000 0.231 44 S C 1.912 176.510 174.600 -0.002 0.000 1.014 44 S CA 0.526 58.658 58.200 -0.112 0.000 0.965 44 S CB -0.396 62.686 63.200 -0.197 0.000 0.785 44 S HN 0.065 nan 8.310 nan 0.000 0.495 45 F N 2.500 122.426 119.950 -0.040 0.000 2.163 45 F HA 0.234 4.761 4.527 -0.000 0.000 0.297 45 F C 2.344 178.124 175.800 -0.032 0.000 1.094 45 F CA 0.174 58.151 58.000 -0.037 0.000 1.290 45 F CB -0.732 38.237 39.000 -0.052 0.000 1.017 45 F HN 0.188 nan 8.300 nan 0.000 0.483 46 K N 0.076 120.576 120.400 0.168 0.000 2.009 46 K HA -0.181 4.139 4.320 0.000 0.000 0.210 46 K C 1.990 178.625 176.600 0.058 0.000 1.049 46 K CA 1.290 57.626 56.287 0.080 0.000 0.929 46 K CB -0.222 32.304 32.500 0.044 0.000 0.714 46 K HN -0.019 nan 8.250 nan 0.000 0.440 47 K N 1.381 121.811 120.400 0.049 0.000 2.152 47 K HA -0.159 4.161 4.320 0.000 0.000 0.206 47 K C 1.697 178.321 176.600 0.040 0.000 1.048 47 K CA 1.435 57.742 56.287 0.033 0.000 0.933 47 K CB -0.135 32.377 32.500 0.019 0.000 0.721 47 K HN 0.384 nan 8.250 nan 0.000 0.447 48 E N -0.628 119.612 120.200 0.066 0.000 2.478 48 E HA 0.044 4.394 4.350 0.000 0.000 0.194 48 E C 0.601 177.225 176.600 0.041 0.000 1.045 48 E CA 0.341 56.777 56.400 0.060 0.000 0.868 48 E CB 0.177 29.934 29.700 0.096 0.000 0.885 48 E HN 0.427 nan 8.360 nan 0.000 0.505 49 G N 2.356 111.180 108.800 0.039 0.000 2.176 49 G HA2 -0.342 3.618 3.960 0.000 0.000 0.252 49 G HA3 -0.342 3.618 3.960 0.000 0.000 0.252 49 G C 0.668 175.564 174.900 -0.007 0.000 1.024 49 G CA 0.410 45.520 45.100 0.016 0.000 0.755 49 G HN 0.277 nan 8.290 nan 0.000 0.507 50 R N -1.008 119.482 120.500 -0.016 0.000 2.317 50 R HA 0.596 4.936 4.340 0.000 0.000 0.208 50 R C 0.920 177.138 176.300 -0.137 0.000 0.914 50 R CA 0.428 56.464 56.100 -0.107 0.000 1.060 50 R CB 0.640 30.813 30.300 -0.212 0.000 1.015 50 R HN 0.518 nan 8.270 nan 0.000 0.498 51 I N -1.447 119.091 120.570 -0.054 0.000 3.093 51 I HA 0.312 4.482 4.170 0.000 0.000 0.308 51 I C -0.152 175.963 176.117 -0.004 0.000 1.303 51 I CA -1.126 60.151 61.300 -0.038 0.000 0.975 51 I CB 2.277 40.272 38.000 -0.007 0.000 1.286 51 I HN 0.040 nan 8.210 nan 0.000 0.459 52 G N 0.000 108.799 108.800 -0.001 0.000 5.446 52 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 52 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 52 G CA 0.000 45.103 45.100 0.006 0.000 0.502 52 G HN 0.000 nan 8.290 nan 0.000 0.925