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_B DATA FIRST_RESID 1 DATA SEQUENCE MKGMSKMPQV NLRWPREVLD LVRKVAEENG RSVNSEIYQR VMESFKKEGR DATA SEQUENCE IGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.147 0.000 1.302 2 K N 1.901 122.271 120.400 -0.051 0.000 2.448 2 K HA 0.558 4.878 4.320 0.001 0.000 0.278 2 K C 1.082 177.654 176.600 -0.047 0.000 1.009 2 K CA 0.730 56.993 56.287 -0.040 0.000 0.995 2 K CB -0.013 32.471 32.500 -0.027 0.000 0.917 2 K HN 1.766 nan 8.250 nan 0.000 0.481 3 G N 1.022 109.798 108.800 -0.039 0.000 2.205 3 G HA2 -0.342 3.619 3.960 0.001 0.000 0.261 3 G HA3 -0.342 3.619 3.960 0.001 0.000 0.261 3 G C 1.264 176.136 174.900 -0.047 0.000 0.980 3 G CA 0.961 46.038 45.100 -0.038 0.000 0.632 3 G HN 0.947 nan 8.290 nan 0.000 0.533 4 M N 0.934 120.499 119.600 -0.060 0.000 2.124 4 M HA -0.251 4.229 4.480 0.001 0.000 0.253 4 M C 2.757 179.027 176.300 -0.050 0.000 1.077 4 M CA 3.389 58.649 55.300 -0.068 0.000 1.085 4 M CB -1.116 31.441 32.600 -0.073 0.000 1.320 4 M HN 0.895 nan 8.290 nan 0.000 0.404 5 S N 0.135 115.811 115.700 -0.039 0.000 2.365 5 S HA -0.205 4.266 4.470 0.001 0.000 0.225 5 S C 2.115 176.698 174.600 -0.028 0.000 1.039 5 S CA 3.132 61.313 58.200 -0.031 0.000 1.033 5 S CB -0.887 62.298 63.200 -0.025 0.000 0.887 5 S HN 0.675 nan 8.310 nan 0.000 0.447 6 K N 0.818 121.202 120.400 -0.026 0.000 2.444 6 K HA 0.552 4.872 4.320 0.001 0.000 0.193 6 K C 0.739 177.326 176.600 -0.023 0.000 1.024 6 K CA 0.212 56.486 56.287 -0.022 0.000 1.077 6 K CB -0.528 31.961 32.500 -0.018 0.000 0.833 6 K HN 0.641 nan 8.250 nan 0.000 0.517 7 M N 2.455 122.037 119.600 -0.030 0.000 2.239 7 M HA 0.140 4.620 4.480 0.001 0.000 0.348 7 M C -1.938 174.348 176.300 -0.022 0.000 1.239 7 M CA -1.600 53.682 55.300 -0.030 0.000 1.114 7 M CB 0.675 33.245 32.600 -0.049 0.000 1.641 7 M HN 0.072 nan 8.290 nan 0.000 0.453 8 P HA -0.053 nan 4.420 nan 0.000 0.267 8 P C -1.389 175.906 177.300 -0.008 0.000 1.201 8 P CA 0.264 63.360 63.100 -0.007 0.000 0.775 8 P CB 0.237 31.938 31.700 0.002 0.000 0.854 9 Q N -0.122 119.674 119.800 -0.008 0.000 2.377 9 Q HA 0.720 5.061 4.340 0.001 0.000 0.271 9 Q C -1.512 174.484 176.000 -0.007 0.000 1.077 9 Q CA -1.151 54.645 55.803 -0.012 0.000 0.820 9 Q CB 1.908 30.634 28.738 -0.021 0.000 1.347 9 Q HN 0.125 nan 8.270 nan 0.000 0.444 10 V N 1.830 121.737 119.914 -0.011 0.000 2.709 10 V HA 0.370 4.491 4.120 0.001 0.000 0.308 10 V C -1.081 174.992 176.094 -0.034 0.000 1.062 10 V CA -0.897 61.398 62.300 -0.008 0.000 0.901 10 V CB 2.121 33.952 31.823 0.012 0.000 1.003 10 V HN 0.791 nan 8.190 nan 0.000 0.425 11 N N 2.615 121.293 118.700 -0.037 0.000 2.456 11 N HA 0.688 5.429 4.740 0.001 0.000 0.288 11 N C -0.972 174.484 175.510 -0.091 0.000 1.059 11 N CA -0.377 52.633 53.050 -0.067 0.000 0.946 11 N CB 1.504 39.962 38.487 -0.049 0.000 1.150 11 N HN 0.484 nan 8.380 nan 0.000 0.479 12 L N 1.803 122.915 121.223 -0.185 0.000 2.334 12 L HA 0.563 4.904 4.340 0.001 0.000 0.272 12 L C -0.261 176.458 176.870 -0.253 0.000 1.020 12 L CA -0.361 54.294 54.840 -0.307 0.000 0.812 12 L CB 1.174 42.814 42.059 -0.699 0.000 1.264 12 L HN 0.484 nan 8.230 nan 0.000 0.439 13 R N 2.542 122.955 120.500 -0.144 0.000 2.797 13 R HA 0.272 4.613 4.340 0.001 0.000 0.274 13 R C -1.711 174.753 176.300 0.273 0.000 1.652 13 R CA -0.504 55.604 56.100 0.013 0.000 1.175 13 R CB 0.960 31.290 30.300 0.050 0.000 1.283 13 R HN 0.419 nan 8.270 nan 0.000 0.513 14 W N 1.502 122.803 121.300 0.002 0.000 2.804 14 W HA 0.500 5.161 4.660 0.001 0.000 0.352 14 W C -1.992 174.527 176.519 0.000 0.000 1.153 14 W CA -2.728 54.617 57.345 0.000 0.000 1.119 14 W CB -0.672 28.788 29.460 -0.001 0.000 1.448 14 W HN 0.205 nan 8.180 nan 0.000 0.600 15 P HA 0.218 nan 4.420 nan 0.000 0.269 15 P C 1.113 178.487 177.300 0.123 0.000 1.209 15 P CA 0.294 63.468 63.100 0.124 0.000 0.776 15 P CB 0.446 32.189 31.700 0.072 0.000 0.876 16 R N 3.510 124.059 120.500 0.080 0.000 2.096 16 R HA -0.209 4.132 4.340 0.001 0.000 0.240 16 R C 1.748 178.086 176.300 0.064 0.000 1.139 16 R CA 2.300 58.439 56.100 0.064 0.000 0.952 16 R CB -1.936 28.389 30.300 0.041 0.000 0.854 16 R HN 0.784 nan 8.270 nan 0.000 0.436 17 E N 0.813 121.045 120.200 0.053 0.000 2.058 17 E HA -0.135 4.215 4.350 0.001 0.000 0.194 17 E C 2.146 178.780 176.600 0.057 0.000 0.997 17 E CA 1.647 58.073 56.400 0.044 0.000 0.801 17 E CB -1.054 28.663 29.700 0.028 0.000 0.746 17 E HN 0.379 nan 8.360 nan 0.000 0.450 18 V N 1.967 121.926 119.914 0.074 0.000 2.295 18 V HA -0.227 3.893 4.120 0.001 0.000 0.246 18 V C 2.738 178.925 176.094 0.156 0.000 1.049 18 V CA 1.570 63.925 62.300 0.092 0.000 1.024 18 V CB -0.651 31.220 31.823 0.080 0.000 0.648 18 V HN 0.139 nan 8.190 nan 0.000 0.447 19 L N -0.102 121.237 121.223 0.193 0.000 2.043 19 L HA -0.245 4.095 4.340 0.001 0.000 0.212 19 L C 2.387 179.316 176.870 0.099 0.000 1.075 19 L CA 1.765 56.708 54.840 0.172 0.000 0.752 19 L CB -0.537 41.592 42.059 0.117 0.000 0.891 19 L HN 0.396 nan 8.230 nan 0.000 0.432 20 D N -0.610 119.834 120.400 0.073 0.000 2.178 20 D HA -0.182 4.459 4.640 0.001 0.000 0.201 20 D C 1.980 178.309 176.300 0.048 0.000 0.980 20 D CA 0.948 54.977 54.000 0.048 0.000 0.842 20 D CB 0.005 40.827 40.800 0.037 0.000 0.948 20 D HN 0.201 nan 8.370 nan 0.000 0.472 21 L N 0.627 121.884 121.223 0.058 0.000 2.044 21 L HA -0.104 4.236 4.340 0.001 0.000 0.205 21 L C 2.248 179.154 176.870 0.060 0.000 1.075 21 L CA 1.227 56.097 54.840 0.049 0.000 0.747 21 L CB -0.623 41.462 42.059 0.044 0.000 0.903 21 L HN -0.159 nan 8.230 nan 0.000 0.435 22 V N 0.332 120.301 119.914 0.092 0.000 2.282 22 V HA -0.345 3.776 4.120 0.001 0.000 0.249 22 V C 2.752 178.884 176.094 0.064 0.000 1.057 22 V CA 2.303 64.665 62.300 0.103 0.000 1.032 22 V CB -0.743 31.178 31.823 0.164 0.000 0.645 22 V HN 0.473 nan 8.190 nan 0.000 0.447 23 R N 0.380 120.910 120.500 0.051 0.000 2.091 23 R HA -0.182 4.158 4.340 0.001 0.000 0.238 23 R C 2.584 178.901 176.300 0.027 0.000 1.136 23 R CA 2.043 58.161 56.100 0.031 0.000 0.959 23 R CB -0.591 29.723 30.300 0.023 0.000 0.856 23 R HN 0.620 nan 8.270 nan 0.000 0.437 24 K N 0.823 121.240 120.400 0.029 0.000 2.026 24 K HA -0.074 4.246 4.320 0.001 0.000 0.208 24 K C 2.106 178.720 176.600 0.023 0.000 1.048 24 K CA 1.834 58.135 56.287 0.023 0.000 0.929 24 K CB -1.090 31.424 32.500 0.022 0.000 0.713 24 K HN 0.055 nan 8.250 nan 0.000 0.439 25 V N 0.874 120.806 119.914 0.029 0.000 2.427 25 V HA -0.136 3.985 4.120 0.001 0.000 0.248 25 V C 2.902 179.013 176.094 0.028 0.000 1.051 25 V CA 1.640 63.957 62.300 0.028 0.000 1.048 25 V CB -0.699 31.143 31.823 0.032 0.000 0.666 25 V HN 0.668 nan 8.190 nan 0.000 0.456 26 A N 0.277 123.117 122.820 0.032 0.000 1.877 26 A HA -0.212 4.108 4.320 0.001 0.000 0.216 26 A C 2.357 179.954 177.584 0.023 0.000 1.186 26 A CA 2.307 54.362 52.037 0.030 0.000 0.620 26 A CB -0.797 18.221 19.000 0.030 0.000 0.822 26 A HN 0.595 nan 8.150 nan 0.000 0.443 27 E N -0.921 119.291 120.200 0.019 0.000 2.051 27 E HA -0.146 4.205 4.350 0.001 0.000 0.192 27 E C 2.055 178.664 176.600 0.014 0.000 0.991 27 E CA 2.624 59.033 56.400 0.014 0.000 0.799 27 E CB -1.510 28.198 29.700 0.012 0.000 0.748 27 E HN 0.915 nan 8.360 nan 0.000 0.449 28 E N 1.777 121.987 120.200 0.015 0.000 2.049 28 E HA -0.261 4.089 4.350 0.001 0.000 0.198 28 E C 1.968 178.576 176.600 0.014 0.000 1.007 28 E CA 1.570 57.979 56.400 0.014 0.000 0.809 28 E CB -0.958 28.750 29.700 0.014 0.000 0.749 28 E HN 0.563 nan 8.360 nan 0.000 0.450 29 N N -0.067 118.643 118.700 0.017 0.000 2.571 29 N HA 0.134 4.874 4.740 0.001 0.000 0.189 29 N C 1.234 176.756 175.510 0.019 0.000 1.154 29 N CA 0.961 54.022 53.050 0.019 0.000 0.907 29 N CB 0.420 38.920 38.487 0.023 0.000 0.977 29 N HN 0.705 nan 8.380 nan 0.000 0.449 30 G N 0.942 109.752 108.800 0.016 0.000 2.249 30 G HA2 -0.328 3.633 3.960 0.001 0.000 0.273 30 G HA3 -0.328 3.633 3.960 0.001 0.000 0.273 30 G C 0.089 174.999 174.900 0.017 0.000 1.036 30 G CA 0.230 45.339 45.100 0.015 0.000 0.824 30 G HN 0.370 nan 8.290 nan 0.000 0.504 31 R N -0.668 119.844 120.500 0.020 0.000 2.939 31 R HA 0.739 5.080 4.340 0.001 0.000 0.254 31 R C 0.537 176.848 176.300 0.018 0.000 1.123 31 R CA -0.193 55.920 56.100 0.023 0.000 1.020 31 R CB 1.232 31.554 30.300 0.036 0.000 1.206 31 R HN 0.406 nan 8.270 nan 0.000 0.491 32 S N -0.695 115.014 115.700 0.014 0.000 2.652 32 S HA 0.139 4.610 4.470 0.001 0.000 0.270 32 S C 1.276 175.884 174.600 0.013 0.000 1.243 32 S CA -0.913 57.291 58.200 0.006 0.000 0.999 32 S CB 1.383 64.580 63.200 -0.005 0.000 0.973 32 S HN 0.319 nan 8.310 nan 0.000 0.544 33 V N 1.675 121.591 119.914 0.003 0.000 2.392 33 V HA -0.204 3.916 4.120 0.001 0.000 0.249 33 V C 2.666 178.764 176.094 0.008 0.000 1.059 33 V CA 2.420 64.722 62.300 0.004 0.000 1.051 33 V CB -1.541 30.271 31.823 -0.018 0.000 0.658 33 V HN 0.949 nan 8.190 nan 0.000 0.455 34 N N 0.508 119.205 118.700 -0.005 0.000 2.007 34 N HA -0.191 4.549 4.740 0.001 0.000 0.197 34 N C 2.002 177.547 175.510 0.058 0.000 1.050 34 N CA 2.259 55.309 53.050 -0.001 0.000 0.856 34 N CB -0.368 38.101 38.487 -0.030 0.000 1.050 34 N HN 0.380 nan 8.380 nan 0.000 0.423 35 S N -0.266 115.465 115.700 0.052 0.000 2.382 35 S HA -0.139 4.332 4.470 0.001 0.000 0.228 35 S C 1.718 176.409 174.600 0.152 0.000 1.027 35 S CA 1.107 59.377 58.200 0.116 0.000 0.991 35 S CB -0.414 62.826 63.200 0.066 0.000 0.823 35 S HN 0.438 nan 8.310 nan 0.000 0.469 36 E N 1.646 121.903 120.200 0.095 0.000 2.077 36 E HA -0.086 4.265 4.350 0.001 0.000 0.193 36 E C 1.757 178.415 176.600 0.097 0.000 0.989 36 E CA 1.229 57.679 56.400 0.083 0.000 0.800 36 E CB -0.341 29.396 29.700 0.063 0.000 0.746 36 E HN 0.545 nan 8.360 nan 0.000 0.452 37 I N -0.275 120.361 120.570 0.110 0.000 2.353 37 I HA -0.209 3.961 4.170 0.001 0.000 0.248 37 I C 2.099 178.292 176.117 0.127 0.000 1.119 37 I CA 1.055 62.430 61.300 0.125 0.000 1.417 37 I CB -0.424 37.645 38.000 0.114 0.000 1.078 37 I HN 0.198 nan 8.210 nan 0.000 0.421 38 Y N 2.096 122.414 120.300 0.030 0.000 2.224 38 Y HA -0.268 4.283 4.550 0.001 0.000 0.289 38 Y C 2.698 178.619 175.900 0.035 0.000 1.146 38 Y CA 1.591 59.712 58.100 0.035 0.000 1.182 38 Y CB -0.144 38.334 38.460 0.031 0.000 0.983 38 Y HN 0.140 nan 8.280 nan 0.000 0.524 39 Q N 0.384 120.206 119.800 0.037 0.000 2.079 39 Q HA -0.152 4.188 4.340 0.001 0.000 0.200 39 Q C 2.347 178.288 176.000 -0.097 0.000 0.974 39 Q CA 1.698 57.472 55.803 -0.050 0.000 0.840 39 Q CB -0.375 28.391 28.738 0.047 0.000 0.898 39 Q HN 0.550 nan 8.270 nan 0.000 0.430 40 R N -0.216 120.253 120.500 -0.052 0.000 2.115 40 R HA -0.054 4.286 4.340 0.001 0.000 0.230 40 R C 2.407 178.626 176.300 -0.135 0.000 1.111 40 R CA 0.906 56.967 56.100 -0.065 0.000 0.976 40 R CB -0.195 30.094 30.300 -0.018 0.000 0.870 40 R HN 0.035 nan 8.270 nan 0.000 0.445 41 V N 0.843 120.654 119.914 -0.172 0.000 2.270 41 V HA -0.253 3.867 4.120 0.001 0.000 0.245 41 V C 2.355 178.227 176.094 -0.370 0.000 1.043 41 V CA 1.493 63.614 62.300 -0.298 0.000 1.014 41 V CB -0.292 31.400 31.823 -0.219 0.000 0.645 41 V HN 0.265 nan 8.190 nan 0.000 0.447 42 M N -0.409 119.010 119.600 -0.301 0.000 2.082 42 M HA -0.239 4.242 4.480 0.001 0.000 0.258 42 M C 2.158 178.416 176.300 -0.069 0.000 1.069 42 M CA 1.794 56.994 55.300 -0.166 0.000 1.102 42 M CB -1.298 31.098 32.600 -0.340 0.000 1.336 42 M HN 0.448 nan 8.290 nan 0.000 0.404 43 E N 0.049 120.182 120.200 -0.110 0.000 2.153 43 E HA -0.154 4.196 4.350 0.001 0.000 0.194 43 E C 1.999 178.559 176.600 -0.067 0.000 0.988 43 E CA 1.610 57.972 56.400 -0.064 0.000 0.811 43 E CB 0.176 29.839 29.700 -0.061 0.000 0.746 43 E HN 0.598 nan 8.360 nan 0.000 0.466 44 S N -0.304 115.305 115.700 -0.151 0.000 2.371 44 S HA -0.132 4.338 4.470 0.001 0.000 0.224 44 S C 1.806 176.358 174.600 -0.080 0.000 1.029 44 S CA 0.619 58.721 58.200 -0.164 0.000 0.978 44 S CB -0.537 62.496 63.200 -0.278 0.000 0.833 44 S HN 0.177 nan 8.310 nan 0.000 0.466 45 F N 2.317 122.241 119.950 -0.043 0.000 2.095 45 F HA 0.128 4.655 4.527 0.000 0.000 0.298 45 F C 2.561 178.342 175.800 -0.031 0.000 1.104 45 F CA 0.916 58.895 58.000 -0.035 0.000 1.232 45 F CB -0.800 38.173 39.000 -0.045 0.000 0.987 45 F HN 0.211 nan 8.300 nan 0.000 0.475 46 K N 0.329 120.834 120.400 0.175 0.000 2.113 46 K HA -0.208 4.113 4.320 0.001 0.000 0.208 46 K C 1.974 178.609 176.600 0.058 0.000 1.047 46 K CA 1.463 57.802 56.287 0.086 0.000 0.928 46 K CB -0.059 32.469 32.500 0.046 0.000 0.716 46 K HN 0.185 nan 8.250 nan 0.000 0.446 47 K N 0.103 120.530 120.400 0.045 0.000 2.217 47 K HA -0.092 4.229 4.320 0.001 0.000 0.202 47 K C 1.486 178.109 176.600 0.038 0.000 1.051 47 K CA 1.030 57.333 56.287 0.026 0.000 0.952 47 K CB 0.160 32.663 32.500 0.004 0.000 0.736 47 K HN 0.243 nan 8.250 nan 0.000 0.453 48 E N -0.462 119.780 120.200 0.070 0.000 2.481 48 E HA -0.009 4.342 4.350 0.001 0.000 0.195 48 E C 0.864 177.501 176.600 0.062 0.000 1.047 48 E CA 0.385 56.831 56.400 0.077 0.000 0.867 48 E CB 0.377 30.157 29.700 0.133 0.000 0.858 48 E HN 0.480 nan 8.360 nan 0.000 0.513 49 G N 1.804 110.638 108.800 0.056 0.000 2.176 49 G HA2 -0.353 3.607 3.960 0.001 0.000 0.253 49 G HA3 -0.353 3.607 3.960 0.001 0.000 0.253 49 G C 0.971 175.883 174.900 0.019 0.000 0.979 49 G CA 0.391 45.510 45.100 0.032 0.000 0.641 49 G HN 0.241 nan 8.290 nan 0.000 0.530 50 R N -0.445 120.075 120.500 0.034 0.000 2.276 50 R HA 0.273 4.614 4.340 0.001 0.000 0.203 50 R C 1.169 177.419 176.300 -0.085 0.000 1.017 50 R CA 0.706 56.778 56.100 -0.048 0.000 1.010 50 R CB 0.098 30.336 30.300 -0.103 0.000 0.900 50 R HN 0.408 nan 8.270 nan 0.000 0.469 51 I N -0.242 120.327 120.570 -0.001 0.000 3.491 51 I HA 0.153 4.324 4.170 0.001 0.000 0.332 51 I C 0.775 176.897 176.117 0.009 0.000 1.565 51 I CA 0.242 61.540 61.300 -0.003 0.000 1.050 51 I CB 0.852 38.882 38.000 0.049 0.000 1.348 51 I HN 0.009 nan 8.210 nan 0.000 0.506 52 G N 1.088 109.889 108.800 0.002 0.000 3.518 52 G HA2 0.608 4.568 3.960 0.001 0.000 0.273 52 G HA3 0.608 4.568 3.960 0.001 0.000 0.273 52 G C 0.419 175.317 174.900 -0.003 0.000 1.199 52 G CA 0.509 45.612 45.100 0.004 0.000 0.899 52 G HN 0.437 nan 8.290 nan 0.000 0.533 53 A N 0.000 122.815 122.820 -0.008 0.000 0.000 53 A HA 0.000 4.320 4.320 0.001 0.000 0.000 53 A CA 0.000 52.031 52.037 -0.010 0.000 0.000 53 A CB 0.000 18.991 19.000 -0.015 0.000 0.000 53 A HN 0.000 nan 8.150 nan 0.000 0.000