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 1b2o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCV YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCAVGKDQFE DATA SEQUENCE EVEE 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 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.359 55.300 0.099 0.000 0.988 1 M CB 0.000 32.663 32.600 0.106 0.000 1.302 2 K N 2.133 122.625 120.400 0.153 0.000 2.098 2 K HA 0.550 4.871 4.320 0.002 0.000 0.261 2 K C -0.453 176.255 176.600 0.180 0.000 0.987 2 K CA -0.615 55.730 56.287 0.096 0.000 0.916 2 K CB 1.641 34.144 32.500 0.005 0.000 1.039 2 K HN 0.581 nan 8.250 nan 0.000 0.455 3 K N 1.479 121.921 120.400 0.069 0.000 2.237 3 K HA 0.171 4.492 4.320 0.002 0.000 0.270 3 K C -0.736 175.902 176.600 0.063 0.000 1.015 3 K CA -0.060 56.292 56.287 0.108 0.000 0.949 3 K CB 0.374 32.877 32.500 0.005 0.000 0.976 3 K HN 0.332 nan 8.250 nan 0.000 0.472 4 Y N 0.004 120.322 120.300 0.029 0.000 2.391 4 Y HA 0.200 4.751 4.550 0.001 0.000 0.341 4 Y C 0.329 176.309 175.900 0.134 0.000 0.965 4 Y CA -0.622 57.431 58.100 -0.078 0.000 1.067 4 Y CB 2.355 40.431 38.460 -0.640 0.000 1.199 4 Y HN 0.467 nan 8.280 nan 0.000 0.450 5 T N 2.777 117.421 114.554 0.151 0.000 2.859 5 T HA 0.308 4.659 4.350 0.002 0.000 0.281 5 T C -0.414 174.162 174.700 -0.207 0.000 1.005 5 T CA -0.433 61.698 62.100 0.053 0.000 1.025 5 T CB 0.360 69.205 68.868 -0.038 0.000 0.977 5 T HN 0.866 nan 8.240 nan 0.000 0.458 6 C N 4.372 123.404 119.300 -0.446 0.000 2.662 6 C HA 0.381 4.842 4.460 0.002 0.000 0.420 6 C C 2.255 177.005 174.990 -0.400 0.000 1.314 6 C CA 0.467 58.916 59.018 -0.948 0.000 1.963 6 C CB -0.275 27.102 27.740 -0.606 0.000 2.686 6 C HN 1.057 nan 8.230 nan 0.000 0.609 7 T N 1.885 116.246 114.554 -0.321 0.000 3.100 7 T HA 0.027 4.378 4.350 0.002 0.000 0.253 7 T C 0.824 175.465 174.700 -0.099 0.000 1.118 7 T CA 0.637 62.650 62.100 -0.145 0.000 1.058 7 T CB 0.062 68.881 68.868 -0.082 0.000 0.953 7 T HN 0.560 nan 8.240 nan 0.000 0.515 8 V N 0.910 120.759 119.914 -0.109 0.000 3.556 8 V HA 0.361 4.482 4.120 0.002 0.000 0.287 8 V C 0.930 177.001 176.094 -0.040 0.000 1.422 8 V CA 0.146 62.412 62.300 -0.056 0.000 1.038 8 V CB 0.167 31.963 31.823 -0.044 0.000 0.850 8 V HN 0.919 nan 8.190 nan 0.000 0.437 9 C N -1.988 117.285 119.300 -0.045 0.000 3.340 9 C HA 0.599 5.060 4.460 0.002 0.000 0.333 9 C C 1.606 176.606 174.990 0.017 0.000 1.464 9 C CA 0.172 59.190 59.018 0.000 0.000 1.337 9 C CB 1.028 28.783 27.740 0.025 0.000 1.740 9 C HN 0.122 nan 8.230 nan 0.000 0.450 10 V N -1.337 118.609 119.914 0.052 0.000 3.217 10 V HA 0.103 4.224 4.120 0.002 0.000 0.264 10 V C 0.917 177.067 176.094 0.093 0.000 1.135 10 V CA 0.873 63.202 62.300 0.049 0.000 1.142 10 V CB -1.698 30.150 31.823 0.042 0.000 0.754 10 V HN 0.888 nan 8.190 nan 0.000 0.484 11 Y N 1.692 122.019 120.300 0.046 0.000 2.811 11 Y HA 0.313 4.864 4.550 0.001 0.000 0.334 11 Y C 0.220 176.219 175.900 0.166 0.000 1.247 11 Y CA -0.051 58.125 58.100 0.127 0.000 1.526 11 Y CB 0.137 38.719 38.460 0.204 0.000 1.284 11 Y HN 0.222 nan 8.280 nan 0.000 0.586 12 I N 7.658 127.897 120.570 -0.550 0.000 2.466 12 I HA 0.118 4.289 4.170 0.002 0.000 0.289 12 I C -1.278 174.552 176.117 -0.479 0.000 1.026 12 I CA -1.034 60.093 61.300 -0.288 0.000 1.078 12 I CB 1.252 39.153 38.000 -0.165 0.000 1.249 12 I HN 0.548 nan 8.210 nan 0.000 0.429 13 Y N 6.988 127.287 120.300 -0.001 0.000 2.359 13 Y HA 0.302 4.853 4.550 0.002 0.000 0.334 13 Y C -0.193 175.748 175.900 0.069 0.000 1.058 13 Y CA -0.123 58.071 58.100 0.157 0.000 1.244 13 Y CB 0.574 39.240 38.460 0.344 0.000 1.187 13 Y HN 0.541 nan 8.280 nan 0.000 0.510 14 N N 8.137 126.394 118.700 -0.738 0.000 2.443 14 N HA 0.383 5.124 4.740 0.002 0.000 0.269 14 N C -2.386 172.663 175.510 -0.768 0.000 0.985 14 N CA -2.682 50.059 53.050 -0.514 0.000 0.921 14 N CB 2.048 40.366 38.487 -0.280 0.000 1.195 14 N HN 0.298 nan 8.380 nan 0.000 0.492 15 P HA -0.137 nan 4.420 nan 0.000 0.217 15 P C 0.782 178.005 177.300 -0.128 0.000 1.148 15 P CA 1.067 64.061 63.100 -0.176 0.000 0.828 15 P CB 0.455 32.191 31.700 0.060 0.000 0.783 16 E N -0.463 119.666 120.200 -0.119 0.000 2.110 16 E HA -0.180 4.171 4.350 0.002 0.000 0.193 16 E C 1.519 178.078 176.600 -0.069 0.000 0.988 16 E CA 1.330 57.689 56.400 -0.069 0.000 0.804 16 E CB -0.494 29.173 29.700 -0.056 0.000 0.745 16 E HN 0.170 nan 8.360 nan 0.000 0.458 17 D N -0.745 119.588 120.400 -0.111 0.000 2.240 17 D HA 0.075 4.716 4.640 0.002 0.000 0.206 17 D C 1.188 177.465 176.300 -0.037 0.000 0.963 17 D CA 0.998 54.959 54.000 -0.065 0.000 0.863 17 D CB 0.047 40.806 40.800 -0.069 0.000 0.973 17 D HN 0.299 nan 8.370 nan 0.000 0.501 18 G N 1.370 110.107 108.800 -0.105 0.000 2.552 18 G HA2 -0.286 3.675 3.960 0.002 0.000 0.265 18 G HA3 -0.286 3.675 3.960 0.002 0.000 0.265 18 G C -0.350 174.665 174.900 0.191 0.000 1.234 18 G CA 0.340 45.477 45.100 0.062 0.000 0.944 18 G HN 0.324 nan 8.290 nan 0.000 0.568 19 D N -0.008 120.540 120.400 0.246 0.000 3.118 19 D HA 0.396 5.037 4.640 0.002 0.000 0.259 19 D C -1.168 175.257 176.300 0.210 0.000 1.292 19 D CA -0.432 53.752 54.000 0.307 0.000 0.784 19 D CB 0.743 41.868 40.800 0.542 0.000 1.413 19 D HN 0.103 nan 8.370 nan 0.000 0.583 20 P HA -0.045 nan 4.420 nan 0.000 0.218 20 P C 0.805 178.159 177.300 0.088 0.000 1.149 20 P CA 0.750 63.907 63.100 0.095 0.000 0.817 20 P CB 0.512 32.253 31.700 0.069 0.000 0.785 21 D N -0.570 119.887 120.400 0.094 0.000 2.264 21 D HA -0.070 4.571 4.640 0.002 0.000 0.208 21 D C 1.020 177.364 176.300 0.075 0.000 0.966 21 D CA 0.866 54.908 54.000 0.072 0.000 0.864 21 D CB -0.457 40.381 40.800 0.063 0.000 0.933 21 D HN 0.237 nan 8.370 nan 0.000 0.499 22 N N -0.360 118.411 118.700 0.117 0.000 2.273 22 N HA 0.165 4.906 4.740 0.002 0.000 0.231 22 N C 0.981 176.576 175.510 0.141 0.000 1.134 22 N CA 0.361 53.487 53.050 0.126 0.000 0.856 22 N CB 1.519 40.104 38.487 0.163 0.000 1.068 22 N HN 0.135 nan 8.380 nan 0.000 0.510 23 G N 0.207 109.067 108.800 0.100 0.000 2.143 23 G HA2 -0.252 3.709 3.960 0.002 0.000 0.249 23 G HA3 -0.252 3.709 3.960 0.002 0.000 0.249 23 G C -0.137 174.794 174.900 0.052 0.000 0.981 23 G CA -0.071 45.069 45.100 0.067 0.000 0.665 23 G HN 0.192 nan 8.290 nan 0.000 0.528 24 V N 2.032 121.990 119.914 0.073 0.000 2.328 24 V HA 0.372 4.492 4.120 0.002 0.000 0.278 24 V C 0.305 176.428 176.094 0.048 0.000 1.021 24 V CA -1.377 60.935 62.300 0.021 0.000 0.838 24 V CB 1.172 32.977 31.823 -0.030 0.000 0.999 24 V HN 0.331 nan 8.190 nan 0.000 0.447 25 N N 5.807 124.520 118.700 0.023 0.000 2.453 25 N HA 0.236 4.977 4.740 0.002 0.000 0.253 25 N C -2.477 173.055 175.510 0.038 0.000 1.252 25 N CA -1.327 51.740 53.050 0.029 0.000 0.917 25 N CB 0.363 38.858 38.487 0.013 0.000 1.117 25 N HN 0.317 nan 8.380 nan 0.000 0.442 26 P HA 0.026 nan 4.420 nan 0.000 0.265 26 P C 0.663 177.973 177.300 0.017 0.000 1.187 26 P CA 0.757 63.867 63.100 0.018 0.000 0.766 26 P CB 0.287 31.992 31.700 0.009 0.000 0.820 27 G N 0.973 109.782 108.800 0.015 0.000 2.136 27 G HA2 -0.194 3.767 3.960 0.002 0.000 0.242 27 G HA3 -0.194 3.767 3.960 0.002 0.000 0.242 27 G C 0.049 174.969 174.900 0.033 0.000 0.989 27 G CA -0.050 45.061 45.100 0.020 0.000 0.682 27 G HN 0.605 nan 8.290 nan 0.000 0.522 28 T N 1.216 115.805 114.554 0.058 0.000 2.767 28 T HA 0.423 4.774 4.350 0.002 0.000 0.288 28 T C 0.063 174.814 174.700 0.085 0.000 0.963 28 T CA -0.325 61.798 62.100 0.039 0.000 1.019 28 T CB 1.804 70.672 68.868 -0.000 0.000 0.923 28 T HN 0.313 nan 8.240 nan 0.000 0.468 29 D N 1.635 122.047 120.400 0.020 0.000 2.399 29 D HA 0.004 4.645 4.640 0.002 0.000 0.241 29 D C 0.806 177.050 176.300 -0.094 0.000 1.133 29 D CA -0.244 53.782 54.000 0.043 0.000 0.890 29 D CB 0.611 41.419 40.800 0.015 0.000 1.201 29 D HN 0.410 nan 8.370 nan 0.000 0.432 30 F N 3.589 123.375 119.950 -0.274 0.000 2.154 30 F HA -0.227 4.301 4.527 0.001 0.000 0.301 30 F C 2.387 177.823 175.800 -0.606 0.000 1.087 30 F CA 1.930 59.498 58.000 -0.719 0.000 1.274 30 F CB -0.015 38.297 39.000 -1.147 0.000 1.009 30 F HN 0.507 nan 8.300 nan 0.000 0.485 31 K N -0.801 119.405 120.400 -0.322 0.000 2.209 31 K HA -0.164 4.157 4.320 0.002 0.000 0.204 31 K C 1.135 177.545 176.600 -0.318 0.000 1.048 31 K CA 1.913 58.030 56.287 -0.284 0.000 0.940 31 K CB -0.481 31.961 32.500 -0.097 0.000 0.729 31 K HN 0.189 nan 8.250 nan 0.000 0.451 32 D N 0.859 121.081 120.400 -0.296 0.000 2.340 32 D HA 0.129 4.770 4.640 0.002 0.000 0.220 32 D C 0.504 176.603 176.300 -0.334 0.000 1.039 32 D CA 0.130 53.980 54.000 -0.250 0.000 0.866 32 D CB 0.075 40.778 40.800 -0.161 0.000 0.913 32 D HN 0.259 nan 8.370 nan 0.000 0.523 33 I N 2.408 122.649 120.570 -0.548 0.000 2.692 33 I HA 0.005 4.176 4.170 0.002 0.000 0.284 33 I C -1.869 173.993 176.117 -0.426 0.000 1.159 33 I CA -1.510 59.418 61.300 -0.620 0.000 1.423 33 I CB 0.307 37.611 38.000 -1.161 0.000 1.380 33 I HN -0.299 nan 8.210 nan 0.000 0.580 34 P HA -0.039 nan 4.420 nan 0.000 0.266 34 P C -0.066 177.160 177.300 -0.123 0.000 1.193 34 P CA 0.044 63.058 63.100 -0.143 0.000 0.770 34 P CB 0.449 32.113 31.700 -0.060 0.000 0.836 35 D N 1.049 121.392 120.400 -0.094 0.000 2.221 35 D HA -0.151 4.490 4.640 0.002 0.000 0.204 35 D C 0.971 177.260 176.300 -0.018 0.000 0.982 35 D CA 1.373 55.332 54.000 -0.069 0.000 0.857 35 D CB -0.297 40.472 40.800 -0.051 0.000 0.934 35 D HN 0.540 nan 8.370 nan 0.000 0.475 36 D N -1.271 119.131 120.400 0.004 0.000 2.325 36 D HA -0.065 4.576 4.640 0.002 0.000 0.225 36 D C 0.401 176.727 176.300 0.043 0.000 1.096 36 D CA -0.573 53.435 54.000 0.013 0.000 0.844 36 D CB -0.923 39.875 40.800 -0.002 0.000 0.925 36 D HN 0.210 nan 8.370 nan 0.000 0.513 37 W N 2.130 123.341 121.300 -0.148 0.000 2.170 37 W HA 0.357 5.018 4.660 0.001 0.000 0.336 37 W C -0.226 176.215 176.519 -0.131 0.000 1.283 37 W CA -0.306 56.944 57.345 -0.157 0.000 1.224 37 W CB 0.849 30.162 29.460 -0.245 0.000 1.132 37 W HN -0.094 nan 8.180 nan 0.000 0.571 38 V N 3.681 123.057 119.914 -0.897 0.000 3.102 38 V HA 0.434 4.555 4.120 0.002 0.000 0.312 38 V C -0.319 174.932 176.094 -1.406 0.000 1.135 38 V CA -1.900 59.924 62.300 -0.795 0.000 1.022 38 V CB 0.594 32.185 31.823 -0.385 0.000 1.056 38 V HN 0.817 nan 8.190 nan 0.000 0.436 39 C N 4.357 123.251 119.300 -0.677 0.000 2.590 39 C HA 0.298 4.759 4.460 0.002 0.000 0.411 39 C C -0.422 174.251 174.990 -0.528 0.000 1.420 39 C CA 0.011 58.777 59.018 -0.420 0.000 1.643 39 C CB 0.172 27.965 27.740 0.089 0.000 2.528 39 C HN 0.896 nan 8.230 nan 0.000 0.606 40 P HA -0.064 nan 4.420 nan 0.000 0.223 40 P C 1.235 178.372 177.300 -0.273 0.000 1.151 40 P CA 0.841 63.675 63.100 -0.442 0.000 0.787 40 P CB 0.054 31.515 31.700 -0.400 0.000 0.788 41 L N -0.074 121.006 121.223 -0.238 0.000 2.286 41 L HA 0.077 4.418 4.340 0.002 0.000 0.203 41 L C 1.975 178.807 176.870 -0.063 0.000 1.068 41 L CA 1.701 56.492 54.840 -0.081 0.000 0.811 41 L CB -0.803 41.268 42.059 0.020 0.000 0.989 41 L HN 0.087 nan 8.230 nan 0.000 0.467 42 C N -2.031 117.231 119.300 -0.064 0.000 3.336 42 C HA 0.782 5.243 4.460 0.002 0.000 0.291 42 C C 1.538 176.495 174.990 -0.056 0.000 1.363 42 C CA -0.258 58.735 59.018 -0.042 0.000 1.737 42 C CB -0.409 27.321 27.740 -0.017 0.000 2.274 42 C HN 0.770 nan 8.230 nan 0.000 0.663 43 A N 0.656 123.416 122.820 -0.100 0.000 2.899 43 A HA -0.108 4.213 4.320 0.002 0.000 0.257 43 A C 0.403 177.947 177.584 -0.066 0.000 1.335 43 A CA 1.154 53.120 52.037 -0.120 0.000 0.924 43 A CB -2.820 16.122 19.000 -0.097 0.000 1.105 43 A HN 2.087 nan 8.150 nan 0.000 0.765 44 V N -2.248 117.665 119.914 -0.001 0.000 3.083 44 V HA 0.824 4.945 4.120 0.002 0.000 0.306 44 V C 1.191 177.363 176.094 0.131 0.000 1.077 44 V CA -0.171 62.166 62.300 0.063 0.000 1.073 44 V CB 1.137 33.012 31.823 0.087 0.000 1.081 44 V HN 1.553 nan 8.190 nan 0.000 0.474 45 G N 0.738 109.630 108.800 0.153 0.000 2.588 45 G HA2 0.322 4.283 3.960 0.002 0.000 0.281 45 G HA3 0.322 4.283 3.960 0.002 0.000 0.281 45 G C 0.384 175.500 174.900 0.360 0.000 1.236 45 G CA -0.602 44.602 45.100 0.174 0.000 0.969 45 G HN 0.873 nan 8.290 nan 0.000 0.504 46 K N -0.177 120.399 120.400 0.293 0.000 2.209 46 K HA -0.119 4.202 4.320 0.002 0.000 0.204 46 K C 1.950 178.825 176.600 0.458 0.000 1.048 46 K CA 1.468 57.977 56.287 0.371 0.000 0.940 46 K CB 0.024 32.567 32.500 0.071 0.000 0.729 46 K HN 0.636 nan 8.250 nan 0.000 0.451 47 D N 0.706 121.285 120.400 0.299 0.000 2.351 47 D HA -0.174 4.467 4.640 0.002 0.000 0.216 47 D C 1.134 177.590 176.300 0.260 0.000 0.968 47 D CA 0.975 55.121 54.000 0.243 0.000 0.899 47 D CB -0.054 40.837 40.800 0.152 0.000 0.907 47 D HN 0.086 nan 8.370 nan 0.000 0.514 48 Q N -0.664 119.337 119.800 0.334 0.000 2.220 48 Q HA 0.194 4.535 4.340 0.002 0.000 0.205 48 Q C -0.521 175.593 176.000 0.189 0.000 0.865 48 Q CA -0.198 55.737 55.803 0.220 0.000 0.960 48 Q CB 0.032 28.852 28.738 0.137 0.000 1.097 48 Q HN 0.281 nan 8.270 nan 0.000 0.493 49 F N 0.731 120.795 119.950 0.190 0.000 2.440 49 F HA 0.359 4.887 4.527 0.001 0.000 0.328 49 F C 0.703 176.566 175.800 0.105 0.000 1.070 49 F CA -0.658 57.430 58.000 0.147 0.000 1.011 49 F CB 1.364 40.429 39.000 0.109 0.000 1.226 49 F HN -0.198 nan 8.300 nan 0.000 0.491 50 E N 0.244 120.542 120.200 0.163 0.000 2.317 50 E HA 0.174 4.525 4.350 0.002 0.000 0.270 50 E C -1.262 175.215 176.600 -0.205 0.000 0.885 50 E CA -0.978 55.445 56.400 0.038 0.000 0.760 50 E CB 2.245 31.926 29.700 -0.030 0.000 1.227 50 E HN 0.519 nan 8.360 nan 0.000 0.434 51 E N 1.476 121.410 120.200 -0.443 0.000 2.376 51 E HA 0.072 4.423 4.350 0.002 0.000 0.266 51 E C -0.848 175.486 176.600 -0.445 0.000 1.009 51 E CA -0.172 55.689 56.400 -0.899 0.000 0.902 51 E CB 0.859 30.166 29.700 -0.655 0.000 0.972 51 E HN 0.119 nan 8.360 nan 0.000 0.439 52 V N 6.373 126.049 119.914 -0.396 0.000 2.356 52 V HA 0.046 4.166 4.120 0.002 0.000 0.258 52 V C 0.343 176.338 176.094 -0.164 0.000 1.065 52 V CA -0.162 62.018 62.300 -0.200 0.000 0.935 52 V CB 0.662 32.405 31.823 -0.133 0.000 1.061 52 V HN 0.646 nan 8.190 nan 0.000 0.484 53 E N 4.087 124.209 120.200 -0.130 0.000 2.390 53 E HA 0.299 4.649 4.350 0.002 0.000 0.261 53 E C -0.165 176.396 176.600 -0.066 0.000 1.076 53 E CA -0.031 56.313 56.400 -0.094 0.000 0.905 53 E CB 1.614 31.270 29.700 -0.074 0.000 0.984 53 E HN 0.667 nan 8.360 nan 0.000 0.427 54 E N 0.000 120.170 120.200 -0.050 0.000 2.725 54 E HA 0.000 4.351 4.350 0.002 0.000 0.291 54 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 54 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 54 E HN 0.000 nan 8.360 nan 0.000 0.440