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 3bsu_1_G DATA FIRST_RESID 24 DATA SEQUENCE GSHMFYAVRR GRKTGVFLTW NECRAQVDRF PAARFKKFAT EDEAWAFVRK 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 24 G C 0.000 174.855 174.900 -0.076 0.000 0.946 24 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 25 S N -0.676 114.940 115.700 -0.139 0.000 2.556 25 S HA 0.199 4.668 4.470 -0.002 0.000 0.216 25 S C 0.092 174.253 174.600 -0.731 0.000 0.970 25 S CA 0.290 58.229 58.200 -0.436 0.000 0.912 25 S CB -0.097 62.771 63.200 -0.553 0.000 0.790 25 S HN 0.578 nan 8.310 nan 0.000 0.504 26 H N 0.043 119.078 119.070 -0.058 0.000 2.712 26 H HA 0.470 5.026 4.556 -0.000 0.000 0.226 26 H C -0.448 174.740 175.328 -0.233 0.000 1.422 26 H CA -0.349 55.631 56.048 -0.113 0.000 1.270 26 H CB -0.316 29.384 29.762 -0.104 0.000 1.891 26 H HN 0.163 nan 8.280 nan 0.000 0.518 27 M N 0.298 119.804 119.600 -0.157 0.000 2.245 27 M HA 0.410 4.888 4.480 -0.002 0.000 0.292 27 M C -0.596 175.470 176.300 -0.389 0.000 1.176 27 M CA -0.418 54.740 55.300 -0.236 0.000 1.035 27 M CB 0.924 33.382 32.600 -0.236 0.000 1.440 27 M HN 0.172 nan 8.290 nan 0.000 0.494 28 F N 0.297 120.219 119.950 -0.047 0.000 2.420 28 F HA 0.347 4.874 4.527 -0.001 0.000 0.342 28 F C -0.942 174.843 175.800 -0.025 0.000 1.113 28 F CA -0.422 57.607 58.000 0.049 0.000 1.059 28 F CB 0.548 39.580 39.000 0.055 0.000 1.128 28 F HN 0.254 nan 8.300 nan 0.000 0.475 29 Y N 2.322 122.793 120.300 0.285 0.000 2.454 29 Y HA 0.531 5.082 4.550 0.002 0.000 0.345 29 Y C 0.327 176.420 175.900 0.320 0.000 0.970 29 Y CA -1.036 57.251 58.100 0.311 0.000 1.204 29 Y CB 0.705 39.375 38.460 0.350 0.000 1.122 29 Y HN 0.629 nan 8.280 nan 0.000 0.514 30 A N 3.731 126.784 122.820 0.388 0.000 2.276 30 A HA 0.627 4.945 4.320 -0.002 0.000 0.300 30 A C -0.755 177.126 177.584 0.495 0.000 1.235 30 A CA -0.597 51.631 52.037 0.318 0.000 0.867 30 A CB 0.238 19.437 19.000 0.332 0.000 1.137 30 A HN 0.531 nan 8.150 nan 0.000 0.527 31 V N 4.801 124.971 119.914 0.427 0.000 2.294 31 V HA 0.239 4.358 4.120 -0.002 0.000 0.272 31 V C 1.351 177.634 176.094 0.314 0.000 1.027 31 V CA -0.287 62.279 62.300 0.442 0.000 0.823 31 V CB 0.703 32.749 31.823 0.372 0.000 1.030 31 V HN 1.115 nan 8.190 nan 0.000 0.457 32 R N 4.072 124.778 120.500 0.342 0.000 2.075 32 R HA 0.182 4.520 4.340 -0.002 0.000 0.226 32 R C 0.630 176.996 176.300 0.110 0.000 1.114 32 R CA 0.964 57.139 56.100 0.124 0.000 0.972 32 R CB 0.344 30.569 30.300 -0.125 0.000 0.869 32 R HN 0.547 nan 8.270 nan 0.000 0.437 33 R N -0.330 120.263 120.500 0.155 0.000 2.502 33 R HA 0.474 4.813 4.340 -0.002 0.000 0.300 33 R C -1.045 175.203 176.300 -0.086 0.000 0.984 33 R CA -0.245 55.925 56.100 0.116 0.000 0.882 33 R CB 2.189 32.631 30.300 0.236 0.000 1.180 33 R HN 0.365 nan 8.270 nan 0.000 0.444 34 G N 0.929 109.417 108.800 -0.520 0.000 2.349 34 G HA2 0.097 4.055 3.960 -0.002 0.000 0.294 34 G HA3 0.097 4.055 3.960 -0.002 0.000 0.294 34 G C 0.004 174.239 174.900 -1.108 0.000 1.380 34 G CA -0.865 43.473 45.100 -1.271 0.000 0.811 34 G HN 0.463 nan 8.290 nan 0.000 0.519 35 R N -0.467 119.491 120.500 -0.904 0.000 2.097 35 R HA -0.048 4.291 4.340 -0.002 0.000 0.236 35 R C 0.302 176.503 176.300 -0.164 0.000 1.135 35 R CA 1.186 57.095 56.100 -0.319 0.000 0.934 35 R CB -0.186 30.023 30.300 -0.152 0.000 0.846 35 R HN 0.153 nan 8.270 nan 0.000 0.431 36 K N 1.248 121.568 120.400 -0.133 0.000 2.292 36 K HA 0.208 4.527 4.320 -0.002 0.000 0.257 36 K C -0.151 176.531 176.600 0.137 0.000 0.940 36 K CA -0.231 56.081 56.287 0.041 0.000 0.811 36 K CB 2.096 34.668 32.500 0.120 0.000 1.120 36 K HN 0.182 nan 8.250 nan 0.000 0.428 37 T N -1.539 113.111 114.554 0.160 0.000 2.937 37 T HA 0.874 5.223 4.350 -0.002 0.000 0.283 37 T C 0.574 175.357 174.700 0.138 0.000 1.012 37 T CA -0.046 62.167 62.100 0.188 0.000 0.997 37 T CB 1.975 70.910 68.868 0.112 0.000 1.136 37 T HN 0.729 nan 8.240 nan 0.000 0.551 38 G N -0.565 108.228 108.800 -0.011 0.000 2.280 38 G HA2 0.266 4.225 3.960 -0.002 0.000 0.277 38 G HA3 0.266 4.225 3.960 -0.002 0.000 0.277 38 G C -1.427 173.012 174.900 -0.768 0.000 1.288 38 G CA -0.379 44.489 45.100 -0.386 0.000 1.075 38 G HN 1.279 nan 8.290 nan 0.000 0.480 39 V N 0.702 119.949 119.914 -1.112 0.000 2.459 39 V HA 0.787 4.905 4.120 -0.002 0.000 0.295 39 V C -0.605 175.074 176.094 -0.691 0.000 1.029 39 V CA -0.432 61.401 62.300 -0.777 0.000 0.874 39 V CB 1.147 32.447 31.823 -0.872 0.000 0.985 39 V HN 0.621 nan 8.190 nan 0.000 0.438 40 F N 3.184 123.201 119.950 0.111 0.000 2.561 40 F HA 0.562 5.092 4.527 0.004 0.000 0.321 40 F C 0.770 176.715 175.800 0.241 0.000 1.065 40 F CA -0.783 57.300 58.000 0.138 0.000 0.934 40 F CB 1.875 40.907 39.000 0.053 0.000 1.215 40 F HN 0.215 nan 8.300 nan 0.000 0.471 41 L N 0.394 121.812 121.223 0.325 0.000 2.585 41 L HA 0.179 4.518 4.340 -0.002 0.000 0.226 41 L C 0.304 177.288 176.870 0.190 0.000 1.113 41 L CA 0.296 55.264 54.840 0.215 0.000 0.876 41 L CB -0.158 41.970 42.059 0.115 0.000 1.072 41 L HN 0.752 nan 8.230 nan 0.000 0.468 42 T N -5.767 108.817 114.554 0.050 0.000 2.906 42 T HA 0.070 4.419 4.350 -0.002 0.000 0.295 42 T C 0.317 174.635 174.700 -0.636 0.000 1.061 42 T CA -0.787 61.212 62.100 -0.167 0.000 1.000 42 T CB 1.543 70.349 68.868 -0.102 0.000 1.103 42 T HN 0.213 nan 8.240 nan 0.000 0.486 43 W N 3.169 123.898 121.300 -0.951 0.000 2.355 43 W HA -0.205 4.445 4.660 -0.017 0.000 0.309 43 W C 1.836 178.042 176.519 -0.522 0.000 1.206 43 W CA 1.457 58.232 57.345 -0.949 0.000 1.284 43 W CB -0.233 28.964 29.460 -0.438 0.000 1.145 43 W HN 0.953 nan 8.180 nan 0.000 0.502 44 N N 1.104 119.520 118.700 -0.475 0.000 2.037 44 N HA -0.338 4.401 4.740 -0.002 0.000 0.196 44 N C 1.637 176.797 175.510 -0.583 0.000 1.034 44 N CA 2.471 55.210 53.050 -0.519 0.000 0.861 44 N CB -0.595 37.733 38.487 -0.264 0.000 1.039 44 N HN 0.142 nan 8.380 nan 0.000 0.427 45 E N 0.678 120.599 120.200 -0.464 0.000 2.110 45 E HA -0.122 4.226 4.350 -0.002 0.000 0.193 45 E C 2.269 178.381 176.600 -0.814 0.000 0.988 45 E CA 0.958 57.064 56.400 -0.490 0.000 0.804 45 E CB -0.721 28.828 29.700 -0.252 0.000 0.745 45 E HN 0.480 nan 8.360 nan 0.000 0.458 46 C N 0.180 119.000 119.300 -0.800 0.000 2.476 46 C HA 0.082 4.541 4.460 -0.002 0.000 0.278 46 C C 2.770 177.174 174.990 -0.976 0.000 1.274 46 C CA 1.189 59.728 59.018 -0.797 0.000 1.713 46 C CB -1.024 26.526 27.740 -0.317 0.000 2.039 46 C HN 0.559 nan 8.230 nan 0.000 0.484 47 R N 0.760 120.414 120.500 -1.410 0.000 2.117 47 R HA -0.142 4.196 4.340 -0.002 0.000 0.243 47 R C 2.096 177.914 176.300 -0.804 0.000 1.143 47 R CA 2.009 57.242 56.100 -1.444 0.000 0.968 47 R CB -0.488 28.787 30.300 -1.708 0.000 0.863 47 R HN 0.586 nan 8.270 nan 0.000 0.444 48 A N 0.057 122.465 122.820 -0.687 0.000 2.121 48 A HA -0.106 4.212 4.320 -0.002 0.000 0.218 48 A C 1.705 179.032 177.584 -0.429 0.000 1.154 48 A CA 0.948 52.702 52.037 -0.470 0.000 0.679 48 A CB -0.066 18.690 19.000 -0.407 0.000 0.795 48 A HN 0.378 nan 8.150 nan 0.000 0.458 49 Q N -0.881 118.590 119.800 -0.548 0.000 2.339 49 Q HA 0.035 4.373 4.340 -0.002 0.000 0.205 49 Q C 2.132 177.866 176.000 -0.443 0.000 0.925 49 Q CA 1.638 57.157 55.803 -0.473 0.000 0.898 49 Q CB -0.475 27.945 28.738 -0.529 0.000 1.013 49 Q HN 0.751 nan 8.270 nan 0.000 0.504 50 V N -2.255 117.393 119.914 -0.443 0.000 3.048 50 V HA 0.171 4.289 4.120 -0.002 0.000 0.241 50 V C 0.914 176.961 176.094 -0.078 0.000 1.129 50 V CA 0.030 62.159 62.300 -0.285 0.000 1.128 50 V CB -0.058 31.432 31.823 -0.555 0.000 0.849 50 V HN 0.029 nan 8.190 nan 0.000 0.475 51 D N 1.650 121.939 120.400 -0.185 0.000 2.533 51 D HA -0.007 4.631 4.640 -0.002 0.000 0.236 51 D C 0.609 176.928 176.300 0.032 0.000 1.137 51 D CA 0.681 54.644 54.000 -0.061 0.000 0.867 51 D CB 0.304 41.025 40.800 -0.132 0.000 1.170 51 D HN 0.441 nan 8.370 nan 0.000 0.474 52 R N 1.264 121.807 120.500 0.071 0.000 3.758 52 R HA -0.255 4.084 4.340 -0.002 0.000 0.299 52 R C -0.425 175.941 176.300 0.109 0.000 1.182 52 R CA 0.402 56.543 56.100 0.068 0.000 0.809 52 R CB -1.927 28.392 30.300 0.031 0.000 1.249 52 R HN 0.365 nan 8.270 nan 0.000 0.497 53 F N 2.048 122.002 119.950 0.007 0.000 2.443 53 F HA 0.461 4.985 4.527 -0.006 0.000 0.335 53 F C -1.713 174.116 175.800 0.049 0.000 1.104 53 F CA -2.496 55.515 58.000 0.018 0.000 1.013 53 F CB 1.039 40.044 39.000 0.009 0.000 1.136 53 F HN -0.190 nan 8.300 nan 0.000 0.470 54 P HA 0.203 nan 4.420 nan 0.000 0.276 54 P C -0.366 176.881 177.300 -0.088 0.000 1.253 54 P CA 0.436 63.369 63.100 -0.278 0.000 0.766 54 P CB 1.146 32.636 31.700 -0.350 0.000 0.845 55 A N 2.417 125.284 122.820 0.078 0.000 2.872 55 A HA -0.050 4.268 4.320 -0.002 0.000 0.273 55 A C 0.810 178.576 177.584 0.303 0.000 1.442 55 A CA 0.458 52.589 52.037 0.156 0.000 0.801 55 A CB -2.225 16.835 19.000 0.101 0.000 1.031 55 A HN 0.917 nan 8.150 nan 0.000 0.582 56 A N -0.652 122.427 122.820 0.432 0.000 2.567 56 A HA 0.469 4.788 4.320 -0.002 0.000 0.240 56 A C 0.626 178.488 177.584 0.462 0.000 1.053 56 A CA 1.183 53.537 52.037 0.528 0.000 0.755 56 A CB 0.006 19.331 19.000 0.542 0.000 0.978 56 A HN 1.436 nan 8.150 nan 0.000 0.507 57 R N 2.034 122.804 120.500 0.450 0.000 2.435 57 R HA 0.649 4.987 4.340 -0.002 0.000 0.308 57 R C -1.337 175.316 176.300 0.590 0.000 0.975 57 R CA -0.703 55.622 56.100 0.376 0.000 0.867 57 R CB 0.275 30.700 30.300 0.208 0.000 1.171 57 R HN 0.838 nan 8.270 nan 0.000 0.470 58 F N 0.300 120.507 119.950 0.428 0.000 2.668 58 F HA 0.730 5.257 4.527 -0.000 0.000 0.309 58 F C -1.412 174.460 175.800 0.121 0.000 1.117 58 F CA -1.026 57.223 58.000 0.416 0.000 0.951 58 F CB 1.775 40.964 39.000 0.315 0.000 1.323 58 F HN 0.370 nan 8.300 nan 0.000 0.451 59 K N 1.728 122.077 120.400 -0.084 0.000 2.598 59 K HA 0.355 4.674 4.320 -0.002 0.000 0.271 59 K C -2.101 174.227 176.600 -0.454 0.000 0.947 59 K CA -0.967 55.017 56.287 -0.505 0.000 0.854 59 K CB 2.390 34.244 32.500 -1.077 0.000 1.401 59 K HN 0.948 nan 8.250 nan 0.000 0.415 60 K N 2.152 122.185 120.400 -0.612 0.000 2.138 60 K HA 0.540 4.858 4.320 -0.002 0.000 0.263 60 K C -1.196 174.934 176.600 -0.784 0.000 0.965 60 K CA -0.554 55.382 56.287 -0.585 0.000 0.868 60 K CB 0.873 32.934 32.500 -0.732 0.000 1.083 60 K HN 0.200 nan 8.250 nan 0.000 0.443 61 F N 0.018 119.874 119.950 -0.156 0.000 2.603 61 F HA 0.440 4.966 4.527 -0.002 0.000 0.317 61 F C 1.028 176.874 175.800 0.077 0.000 1.066 61 F CA -1.000 56.966 58.000 -0.057 0.000 0.941 61 F CB 1.896 40.870 39.000 -0.043 0.000 1.291 61 F HN 0.725 nan 8.300 nan 0.000 0.472 62 A N 0.012 122.995 122.820 0.272 0.000 1.933 62 A HA 0.059 4.378 4.320 -0.002 0.000 0.218 62 A C 0.945 178.762 177.584 0.388 0.000 1.175 62 A CA 1.880 54.069 52.037 0.253 0.000 0.628 62 A CB -0.857 18.235 19.000 0.153 0.000 0.814 62 A HN 0.733 nan 8.150 nan 0.000 0.444 63 T N -4.476 110.225 114.554 0.245 0.000 2.908 63 T HA 0.499 4.848 4.350 -0.002 0.000 0.290 63 T C 0.461 174.913 174.700 -0.414 0.000 1.034 63 T CA 0.009 62.094 62.100 -0.025 0.000 1.010 63 T CB 2.022 70.867 68.868 -0.038 0.000 1.068 63 T HN 0.283 nan 8.240 nan 0.000 0.481 64 E N 0.522 120.142 120.200 -0.967 0.000 2.085 64 E HA -0.225 4.123 4.350 -0.002 0.000 0.194 64 E C 1.104 177.568 176.600 -0.225 0.000 0.994 64 E CA 1.583 57.483 56.400 -0.833 0.000 0.801 64 E CB -0.060 29.240 29.700 -0.666 0.000 0.743 64 E HN 0.705 nan 8.360 nan 0.000 0.453 65 D N 0.454 120.770 120.400 -0.140 0.000 2.104 65 D HA -0.180 4.459 4.640 -0.002 0.000 0.194 65 D C 1.774 178.019 176.300 -0.093 0.000 0.994 65 D CA 1.319 55.297 54.000 -0.038 0.000 0.830 65 D CB -0.139 40.629 40.800 -0.052 0.000 0.959 65 D HN 0.356 nan 8.370 nan 0.000 0.452 66 E N 0.483 120.565 120.200 -0.197 0.000 2.077 66 E HA -0.109 4.239 4.350 -0.002 0.000 0.193 66 E C 2.116 178.280 176.600 -0.727 0.000 0.989 66 E CA 0.999 57.156 56.400 -0.405 0.000 0.800 66 E CB -0.078 29.402 29.700 -0.367 0.000 0.746 66 E HN 0.202 nan 8.360 nan 0.000 0.452 67 A N 0.809 123.307 122.820 -0.537 0.000 1.877 67 A HA -0.177 4.142 4.320 -0.002 0.000 0.216 67 A C 1.773 179.176 177.584 -0.301 0.000 1.186 67 A CA 1.228 53.011 52.037 -0.422 0.000 0.620 67 A CB -1.019 17.863 19.000 -0.197 0.000 0.822 67 A HN 0.382 nan 8.150 nan 0.000 0.443 68 W N -0.486 120.729 121.300 -0.141 0.000 2.467 68 W HA 0.081 4.741 4.660 0.000 0.000 0.275 68 W C 2.671 179.146 176.519 -0.073 0.000 1.239 68 W CA 0.899 58.197 57.345 -0.079 0.000 1.266 68 W CB 0.027 29.429 29.460 -0.096 0.000 1.112 68 W HN 0.404 nan 8.180 nan 0.000 0.576 69 A N -0.356 122.509 122.820 0.076 0.000 1.930 69 A HA -0.208 4.110 4.320 -0.002 0.000 0.217 69 A C 1.714 179.320 177.584 0.037 0.000 1.175 69 A CA 1.341 53.397 52.037 0.031 0.000 0.627 69 A CB -1.162 17.816 19.000 -0.036 0.000 0.815 69 A HN 0.373 nan 8.150 nan 0.000 0.443 70 F N 0.557 120.400 119.950 -0.178 0.000 2.186 70 F HA -0.107 4.418 4.527 -0.003 0.000 0.299 70 F C 2.096 177.908 175.800 0.020 0.000 1.090 70 F CA 1.667 59.621 58.000 -0.076 0.000 1.307 70 F CB -0.105 38.838 39.000 -0.095 0.000 1.019 70 F HN 0.016 nan 8.300 nan 0.000 0.489 71 V N 0.642 120.622 119.914 0.111 0.000 2.490 71 V HA -0.231 3.887 4.120 -0.002 0.000 0.250 71 V C 1.472 177.584 176.094 0.029 0.000 1.061 71 V CA 1.837 64.178 62.300 0.069 0.000 1.064 71 V CB -0.647 31.240 31.823 0.106 0.000 0.670 71 V HN 0.240 nan 8.190 nan 0.000 0.461 72 R N -0.265 120.262 120.500 0.044 0.000 2.831 72 R HA 0.294 4.633 4.340 -0.002 0.000 0.337 72 R C 0.263 176.549 176.300 -0.024 0.000 1.200 72 R CA -0.094 56.023 56.100 0.029 0.000 1.088 72 R CB 0.332 30.674 30.300 0.070 0.000 1.397 72 R HN 0.421 nan 8.270 nan 0.000 0.581 73 K N 0.000 120.344 120.400 -0.093 0.000 0.000 73 K HA 0.000 4.319 4.320 -0.002 0.000 0.000 73 K CA 0.000 56.233 56.287 -0.090 0.000 0.000 73 K CB 0.000 32.421 32.500 -0.132 0.000 0.000 73 K HN 0.000 nan 8.250 nan 0.000 0.000