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_C DATA FIRST_RESID 27 DATA SEQUENCE MFYAVRRGRK TGVFLTWNEC RAQVDRFPAA RFKKFATEDE AWAFVRKS 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 27 M HA 0.000 nan 4.480 nan 0.000 0.227 27 M C 0.000 176.011 176.300 -0.482 0.000 1.140 27 M CA 0.000 55.100 55.300 -0.334 0.000 0.988 27 M CB 0.000 32.383 32.600 -0.361 0.000 1.302 28 F N 1.417 121.279 119.950 -0.146 0.000 2.426 28 F HA 0.559 5.083 4.527 -0.005 0.000 0.348 28 F C -0.520 175.211 175.800 -0.115 0.000 1.124 28 F CA -0.397 57.573 58.000 -0.050 0.000 1.008 28 F CB 1.093 40.066 39.000 -0.047 0.000 1.139 28 F HN 0.268 nan 8.300 nan 0.000 0.452 29 Y N 2.419 122.868 120.300 0.248 0.000 2.425 29 Y HA 0.541 5.089 4.550 -0.004 0.000 0.347 29 Y C 0.380 176.420 175.900 0.233 0.000 0.976 29 Y CA -0.966 57.295 58.100 0.269 0.000 1.190 29 Y CB 0.689 39.344 38.460 0.325 0.000 1.136 29 Y HN 0.626 nan 8.280 nan 0.000 0.517 30 A N 3.668 126.675 122.820 0.312 0.000 2.276 30 A HA 0.688 5.005 4.320 -0.004 0.000 0.316 30 A C -0.913 176.925 177.584 0.424 0.000 1.229 30 A CA -0.639 51.539 52.037 0.236 0.000 0.851 30 A CB 0.413 19.532 19.000 0.198 0.000 1.165 30 A HN 0.539 nan 8.150 nan 0.000 0.513 31 V N 4.621 124.779 119.914 0.407 0.000 2.304 31 V HA 0.252 4.370 4.120 -0.004 0.000 0.278 31 V C 1.261 177.568 176.094 0.355 0.000 1.018 31 V CA -0.291 62.270 62.300 0.435 0.000 0.814 31 V CB 0.816 32.856 31.823 0.362 0.000 1.021 31 V HN 1.107 nan 8.190 nan 0.000 0.440 32 R N 4.192 124.937 120.500 0.408 0.000 2.210 32 R HA 0.235 4.572 4.340 -0.004 0.000 0.203 32 R C 0.902 177.291 176.300 0.148 0.000 1.010 32 R CA 0.450 56.671 56.100 0.202 0.000 1.008 32 R CB 0.511 30.794 30.300 -0.029 0.000 0.923 32 R HN 0.492 nan 8.270 nan 0.000 0.469 33 R N 0.334 120.942 120.500 0.179 0.000 2.512 33 R HA 0.423 4.761 4.340 -0.004 0.000 0.291 33 R C -1.581 174.691 176.300 -0.046 0.000 1.097 33 R CA -0.040 56.136 56.100 0.127 0.000 0.940 33 R CB 1.928 32.349 30.300 0.202 0.000 1.198 33 R HN 0.350 nan 8.270 nan 0.000 0.429 34 G N 2.132 110.710 108.800 -0.371 0.000 2.341 34 G HA2 0.103 4.060 3.960 -0.004 0.000 0.299 34 G HA3 0.103 4.060 3.960 -0.004 0.000 0.299 34 G C -0.127 174.184 174.900 -0.982 0.000 1.274 34 G CA -0.751 43.612 45.100 -1.228 0.000 0.853 34 G HN 0.495 nan 8.290 nan 0.000 0.493 35 R N -0.305 119.690 120.500 -0.842 0.000 2.097 35 R HA -0.015 4.322 4.340 -0.004 0.000 0.236 35 R C 0.787 177.032 176.300 -0.091 0.000 1.135 35 R CA 1.354 57.329 56.100 -0.208 0.000 0.934 35 R CB -0.068 30.166 30.300 -0.110 0.000 0.846 35 R HN 0.281 nan 8.270 nan 0.000 0.431 36 K N 1.696 122.040 120.400 -0.093 0.000 2.535 36 K HA 0.114 4.432 4.320 -0.004 0.000 0.253 36 K C -0.863 175.841 176.600 0.174 0.000 0.953 36 K CA -0.231 56.090 56.287 0.056 0.000 0.863 36 K CB 1.570 34.125 32.500 0.091 0.000 1.111 36 K HN 0.080 nan 8.250 nan 0.000 0.431 37 T N 0.131 114.784 114.554 0.165 0.000 2.828 37 T HA 0.746 5.093 4.350 -0.004 0.000 0.290 37 T C 0.646 175.474 174.700 0.214 0.000 1.019 37 T CA 0.104 62.328 62.100 0.208 0.000 1.031 37 T CB 1.462 70.422 68.868 0.153 0.000 1.001 37 T HN 0.783 nan 8.240 nan 0.000 0.531 38 G N -0.380 108.475 108.800 0.093 0.000 2.325 38 G HA2 0.348 4.305 3.960 -0.004 0.000 0.285 38 G HA3 0.348 4.305 3.960 -0.004 0.000 0.285 38 G C -1.516 172.937 174.900 -0.745 0.000 1.303 38 G CA -0.461 44.511 45.100 -0.214 0.000 0.970 38 G HN 1.028 nan 8.290 nan 0.000 0.490 39 V N 0.409 119.596 119.914 -1.212 0.000 2.513 39 V HA 0.833 4.950 4.120 -0.004 0.000 0.299 39 V C -0.629 174.917 176.094 -0.914 0.000 1.035 39 V CA -0.406 61.290 62.300 -1.006 0.000 0.889 39 V CB 1.185 32.196 31.823 -1.353 0.000 0.988 39 V HN 0.624 nan 8.190 nan 0.000 0.440 40 F N 3.001 122.994 119.950 0.071 0.000 2.593 40 F HA 0.541 5.065 4.527 -0.005 0.000 0.320 40 F C 0.700 176.633 175.800 0.222 0.000 1.060 40 F CA -0.851 57.220 58.000 0.118 0.000 0.940 40 F CB 1.815 40.842 39.000 0.045 0.000 1.268 40 F HN 0.176 nan 8.300 nan 0.000 0.475 41 L N 0.643 122.055 121.223 0.315 0.000 2.592 41 L HA 0.190 4.527 4.340 -0.004 0.000 0.227 41 L C 0.177 177.159 176.870 0.187 0.000 1.127 41 L CA 0.368 55.331 54.840 0.205 0.000 0.884 41 L CB -0.584 41.536 42.059 0.102 0.000 1.065 41 L HN 0.785 nan 8.230 nan 0.000 0.457 42 T N -6.046 108.544 114.554 0.061 0.000 2.923 42 T HA 0.068 4.415 4.350 -0.004 0.000 0.311 42 T C 0.231 174.540 174.700 -0.653 0.000 1.183 42 T CA -0.791 61.200 62.100 -0.182 0.000 1.020 42 T CB 1.345 70.155 68.868 -0.097 0.000 1.165 42 T HN 0.231 nan 8.240 nan 0.000 0.482 43 W N 3.249 123.926 121.300 -1.038 0.000 2.350 43 W HA -0.200 4.459 4.660 -0.002 0.000 0.289 43 W C 1.722 177.943 176.519 -0.496 0.000 1.215 43 W CA 1.449 58.231 57.345 -0.938 0.000 1.236 43 W CB -0.094 29.105 29.460 -0.435 0.000 1.130 43 W HN 0.926 nan 8.180 nan 0.000 0.541 44 N N 1.342 119.768 118.700 -0.457 0.000 2.069 44 N HA -0.313 4.425 4.740 -0.004 0.000 0.191 44 N C 1.747 176.937 175.510 -0.533 0.000 1.031 44 N CA 2.273 55.024 53.050 -0.498 0.000 0.852 44 N CB -0.584 37.745 38.487 -0.264 0.000 1.018 44 N HN 0.423 nan 8.380 nan 0.000 0.423 45 E N 0.035 119.969 120.200 -0.443 0.000 2.112 45 E HA -0.104 4.244 4.350 -0.004 0.000 0.190 45 E C 2.410 178.566 176.600 -0.740 0.000 0.979 45 E CA 0.718 56.833 56.400 -0.475 0.000 0.814 45 E CB -0.344 29.190 29.700 -0.276 0.000 0.762 45 E HN 0.419 nan 8.360 nan 0.000 0.460 46 C N 1.928 120.823 119.300 -0.676 0.000 2.436 46 C HA -0.097 4.360 4.460 -0.004 0.000 0.277 46 C C 2.956 177.492 174.990 -0.758 0.000 1.241 46 C CA 1.586 60.233 59.018 -0.620 0.000 1.721 46 C CB -1.155 26.480 27.740 -0.174 0.000 2.043 46 C HN 0.610 nan 8.230 nan 0.000 0.472 47 R N 1.167 121.018 120.500 -1.081 0.000 2.200 47 R HA -0.028 4.309 4.340 -0.004 0.000 0.234 47 R C 2.002 177.879 176.300 -0.704 0.000 1.127 47 R CA 1.811 57.211 56.100 -1.167 0.000 0.989 47 R CB -0.622 28.639 30.300 -1.732 0.000 0.869 47 R HN 0.524 nan 8.270 nan 0.000 0.459 48 A N 0.883 123.333 122.820 -0.615 0.000 2.067 48 A HA -0.097 4.220 4.320 -0.004 0.000 0.219 48 A C 1.756 179.114 177.584 -0.377 0.000 1.158 48 A CA 0.915 52.694 52.037 -0.429 0.000 0.661 48 A CB -0.075 18.696 19.000 -0.382 0.000 0.801 48 A HN 0.382 nan 8.150 nan 0.000 0.452 49 Q N -0.632 118.883 119.800 -0.476 0.000 2.204 49 Q HA -0.001 4.337 4.340 -0.004 0.000 0.198 49 Q C 2.170 177.903 176.000 -0.445 0.000 0.946 49 Q CA 1.825 57.375 55.803 -0.423 0.000 0.859 49 Q CB -0.741 27.739 28.738 -0.431 0.000 0.946 49 Q HN 0.756 nan 8.270 nan 0.000 0.474 50 V N -2.360 117.278 119.914 -0.459 0.000 3.263 50 V HA 0.174 4.292 4.120 -0.004 0.000 0.248 50 V C 0.262 176.277 176.094 -0.132 0.000 1.145 50 V CA -0.075 62.006 62.300 -0.364 0.000 1.107 50 V CB -0.063 31.306 31.823 -0.755 0.000 0.797 50 V HN -0.123 nan 8.190 nan 0.000 0.467 51 D N 2.088 122.371 120.400 -0.195 0.000 2.450 51 D HA 0.289 4.926 4.640 -0.004 0.000 0.247 51 D C 0.928 177.248 176.300 0.032 0.000 1.162 51 D CA 0.620 54.585 54.000 -0.058 0.000 0.879 51 D CB 0.311 41.033 40.800 -0.130 0.000 1.163 51 D HN 0.370 nan 8.370 nan 0.000 0.472 52 R N 0.731 121.283 120.500 0.087 0.000 3.963 52 R HA -0.260 4.077 4.340 -0.004 0.000 0.394 52 R C -0.164 176.218 176.300 0.137 0.000 1.131 52 R CA 0.399 56.552 56.100 0.088 0.000 1.059 52 R CB -2.282 28.044 30.300 0.044 0.000 1.614 52 R HN 0.399 nan 8.270 nan 0.000 0.546 53 F N 4.240 124.199 119.950 0.015 0.000 2.334 53 F HA 0.373 4.897 4.527 -0.005 0.000 0.367 53 F C -1.715 174.122 175.800 0.062 0.000 1.115 53 F CA -2.654 55.362 58.000 0.027 0.000 1.116 53 F CB 0.774 39.782 39.000 0.013 0.000 1.230 53 F HN -0.183 nan 8.300 nan 0.000 0.484 54 P HA -0.001 nan 4.420 nan 0.000 0.260 54 P C 0.087 177.425 177.300 0.063 0.000 1.172 54 P CA 0.978 64.044 63.100 -0.056 0.000 0.760 54 P CB 0.536 32.148 31.700 -0.148 0.000 0.773 55 A N 1.944 124.857 122.820 0.154 0.000 2.822 55 A HA -0.072 4.245 4.320 -0.004 0.000 0.287 55 A C 0.806 178.593 177.584 0.339 0.000 1.479 55 A CA 0.615 52.771 52.037 0.198 0.000 0.779 55 A CB -2.122 16.953 19.000 0.125 0.000 1.022 55 A HN 0.896 nan 8.150 nan 0.000 0.532 56 A N 0.035 123.142 122.820 0.479 0.000 2.462 56 A HA 0.552 4.870 4.320 -0.004 0.000 0.243 56 A C 0.732 178.606 177.584 0.483 0.000 1.076 56 A CA 0.128 52.481 52.037 0.526 0.000 0.773 56 A CB 0.180 19.466 19.000 0.478 0.000 1.010 56 A HN 0.564 nan 8.150 nan 0.000 0.493 57 R N 1.618 122.386 120.500 0.446 0.000 2.337 57 R HA 0.545 4.883 4.340 -0.004 0.000 0.319 57 R C -1.334 175.347 176.300 0.636 0.000 0.954 57 R CA -0.131 56.222 56.100 0.421 0.000 0.840 57 R CB 0.579 31.053 30.300 0.290 0.000 1.164 57 R HN 0.749 nan 8.270 nan 0.000 0.472 58 F N -0.589 119.572 119.950 0.350 0.000 2.643 58 F HA 0.743 5.268 4.527 -0.003 0.000 0.314 58 F C -0.805 174.999 175.800 0.006 0.000 1.096 58 F CA -1.209 56.963 58.000 0.287 0.000 0.953 58 F CB 2.257 41.408 39.000 0.252 0.000 1.345 58 F HN 0.156 nan 8.300 nan 0.000 0.468 59 K N 1.818 122.160 120.400 -0.096 0.000 2.583 59 K HA 0.291 4.608 4.320 -0.004 0.000 0.260 59 K C -1.900 174.483 176.600 -0.360 0.000 0.931 59 K CA -0.913 55.094 56.287 -0.467 0.000 0.849 59 K CB 2.170 34.063 32.500 -1.012 0.000 1.347 59 K HN 0.931 nan 8.250 nan 0.000 0.425 60 K N 2.660 122.764 120.400 -0.494 0.000 2.144 60 K HA 0.470 4.787 4.320 -0.004 0.000 0.270 60 K C -1.274 174.883 176.600 -0.738 0.000 1.005 60 K CA -0.300 55.670 56.287 -0.529 0.000 0.932 60 K CB 0.670 32.754 32.500 -0.692 0.000 1.021 60 K HN 0.238 nan 8.250 nan 0.000 0.462 61 F N 0.074 119.886 119.950 -0.230 0.000 2.629 61 F HA 0.463 4.988 4.527 -0.003 0.000 0.316 61 F C 0.753 176.563 175.800 0.017 0.000 1.081 61 F CA -0.827 57.113 58.000 -0.100 0.000 0.954 61 F CB 2.096 41.055 39.000 -0.069 0.000 1.337 61 F HN 0.724 nan 8.300 nan 0.000 0.474 62 A N -0.226 122.737 122.820 0.237 0.000 2.072 62 A HA 0.185 4.502 4.320 -0.004 0.000 0.216 62 A C 0.774 178.589 177.584 0.385 0.000 1.156 62 A CA 1.331 53.494 52.037 0.210 0.000 0.701 62 A CB -0.603 18.462 19.000 0.109 0.000 0.816 62 A HN 0.689 nan 8.150 nan 0.000 0.458 63 T N -4.009 110.734 114.554 0.315 0.000 2.908 63 T HA 0.482 4.829 4.350 -0.004 0.000 0.290 63 T C 0.445 174.884 174.700 -0.435 0.000 1.034 63 T CA 0.052 62.201 62.100 0.081 0.000 1.010 63 T CB 2.005 70.879 68.868 0.010 0.000 1.068 63 T HN 0.251 nan 8.240 nan 0.000 0.481 64 E N 0.725 120.229 120.200 -1.159 0.000 2.106 64 E HA -0.181 4.166 4.350 -0.004 0.000 0.192 64 E C 1.019 177.354 176.600 -0.442 0.000 0.984 64 E CA 1.481 57.119 56.400 -1.270 0.000 0.806 64 E CB -0.121 28.982 29.700 -0.995 0.000 0.750 64 E HN 0.715 nan 8.360 nan 0.000 0.458 65 D N 0.716 120.975 120.400 -0.235 0.000 2.133 65 D HA -0.197 4.440 4.640 -0.004 0.000 0.195 65 D C 1.703 177.923 176.300 -0.133 0.000 0.997 65 D CA 1.326 55.277 54.000 -0.082 0.000 0.840 65 D CB -0.163 40.599 40.800 -0.064 0.000 0.947 65 D HN 0.385 nan 8.370 nan 0.000 0.452 66 E N 0.160 120.219 120.200 -0.235 0.000 2.107 66 E HA -0.034 4.313 4.350 -0.004 0.000 0.191 66 E C 2.120 178.180 176.600 -0.901 0.000 0.982 66 E CA 0.760 56.894 56.400 -0.442 0.000 0.809 66 E CB -0.007 29.517 29.700 -0.295 0.000 0.756 66 E HN 0.197 nan 8.360 nan 0.000 0.459 67 A N 0.722 123.096 122.820 -0.743 0.000 1.883 67 A HA -0.193 4.125 4.320 -0.004 0.000 0.217 67 A C 1.803 179.116 177.584 -0.452 0.000 1.186 67 A CA 1.275 52.913 52.037 -0.663 0.000 0.624 67 A CB -1.100 17.648 19.000 -0.421 0.000 0.822 67 A HN 0.389 nan 8.150 nan 0.000 0.444 68 W N -0.424 120.740 121.300 -0.227 0.000 2.358 68 W HA -0.050 4.607 4.660 -0.004 0.000 0.303 68 W C 2.797 179.243 176.519 -0.121 0.000 1.208 68 W CA 1.039 58.298 57.345 -0.143 0.000 1.274 68 W CB -0.105 29.265 29.460 -0.151 0.000 1.138 68 W HN 0.421 nan 8.180 nan 0.000 0.515 69 A N 0.028 122.876 122.820 0.047 0.000 1.883 69 A HA -0.276 4.042 4.320 -0.004 0.000 0.217 69 A C 1.733 179.327 177.584 0.017 0.000 1.186 69 A CA 1.694 53.736 52.037 0.007 0.000 0.624 69 A CB -1.350 17.617 19.000 -0.055 0.000 0.822 69 A HN 0.351 nan 8.150 nan 0.000 0.444 70 F N 0.801 120.628 119.950 -0.204 0.000 2.065 70 F HA -0.220 4.304 4.527 -0.004 0.000 0.298 70 F C 2.348 178.154 175.800 0.011 0.000 1.112 70 F CA 2.108 60.049 58.000 -0.098 0.000 1.212 70 F CB -0.446 38.467 39.000 -0.146 0.000 0.975 70 F HN 0.048 nan 8.300 nan 0.000 0.476 71 V N 0.668 120.681 119.914 0.166 0.000 2.231 71 V HA -0.358 3.759 4.120 -0.004 0.000 0.248 71 V C 2.375 178.510 176.094 0.068 0.000 1.054 71 V CA 2.445 64.836 62.300 0.152 0.000 1.015 71 V CB -0.779 31.209 31.823 0.275 0.000 0.638 71 V HN 0.272 nan 8.190 nan 0.000 0.444 72 R N -0.151 120.402 120.500 0.089 0.000 2.328 72 R HA -0.043 4.294 4.340 -0.004 0.000 0.207 72 R C 1.541 177.826 176.300 -0.024 0.000 1.056 72 R CA 0.428 56.550 56.100 0.037 0.000 1.016 72 R CB -0.198 30.128 30.300 0.042 0.000 0.872 72 R HN 0.486 nan 8.270 nan 0.000 0.471 73 K N 0.843 121.191 120.400 -0.086 0.000 2.665 73 K HA 0.102 4.419 4.320 -0.004 0.000 0.214 73 K C 0.068 176.600 176.600 -0.113 0.000 1.032 73 K CA 0.265 56.484 56.287 -0.113 0.000 1.198 73 K CB 0.300 32.694 32.500 -0.178 0.000 0.941 73 K HN 0.235 nan 8.250 nan 0.000 0.491 74 S N 0.000 115.659 115.700 -0.069 0.000 2.498 74 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 74 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 74 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 74 S HN 0.000 nan 8.310 nan 0.000 0.517