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 1q9b_1_A DATA FIRST_RESID 1 DATA SEQUENCE EQcGRQAGGK LcPNNLccSQ WGWcGSTDEY cSPDHNcQSN cKD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.306 176.600 -0.489 0.000 1.382 1 E CA 0.000 56.003 56.400 -0.662 0.000 0.976 1 E CB 0.000 29.438 29.700 -0.437 0.000 0.812 2 Q N -0.462 119.004 119.800 -0.555 0.000 2.391 2 Q HA 0.213 4.545 4.340 -0.013 0.000 0.211 2 Q C 0.465 176.385 176.000 -0.133 0.000 0.908 2 Q CA 1.028 56.706 55.803 -0.208 0.000 0.920 2 Q CB 1.354 30.059 28.738 -0.055 0.000 1.056 2 Q HN 0.410 nan 8.270 nan 0.000 0.523 3 c N -3.839 114.661 118.600 -0.166 0.000 3.320 3 c HA 0.882 5.444 4.570 -0.013 0.000 0.335 3 c C 0.623 174.658 174.090 -0.092 0.000 1.430 3 c CA -0.357 55.919 56.329 -0.089 0.000 1.271 3 c CB 0.947 43.436 42.510 -0.034 0.000 1.609 3 c HN 0.609 nan 8.230 nan 0.000 0.457 4 G N 1.597 110.363 108.800 -0.056 0.000 2.642 4 G HA2 -0.138 3.814 3.960 -0.013 0.000 0.231 4 G HA3 -0.138 3.814 3.960 -0.013 0.000 0.231 4 G C 0.475 175.343 174.900 -0.054 0.000 1.338 4 G CA 0.970 46.040 45.100 -0.051 0.000 0.883 4 G HN 1.879 nan 8.290 nan 0.000 0.570 5 R N -0.038 120.433 120.500 -0.048 0.000 2.237 5 R HA -0.015 4.318 4.340 -0.013 0.000 0.219 5 R C 1.995 178.272 176.300 -0.038 0.000 1.080 5 R CA 2.074 58.152 56.100 -0.038 0.000 0.995 5 R CB -0.242 30.039 30.300 -0.032 0.000 0.875 5 R HN 0.494 nan 8.270 nan 0.000 0.462 6 Q N 0.462 120.230 119.800 -0.054 0.000 2.444 6 Q HA 0.202 4.534 4.340 -0.013 0.000 0.206 6 Q C 0.487 176.430 176.000 -0.095 0.000 0.948 6 Q CA 1.066 56.830 55.803 -0.065 0.000 0.946 6 Q CB 1.122 29.810 28.738 -0.084 0.000 1.027 6 Q HN 0.503 nan 8.270 nan 0.000 0.513 7 A N -0.728 122.037 122.820 -0.091 0.000 3.045 7 A HA 0.566 4.879 4.320 -0.013 0.000 0.244 7 A C 0.743 178.293 177.584 -0.057 0.000 0.917 7 A CA -0.074 51.911 52.037 -0.087 0.000 1.075 7 A CB -0.426 18.500 19.000 -0.123 0.000 1.202 7 A HN 0.213 nan 8.150 nan 0.000 0.486 8 G N -0.562 108.213 108.800 -0.043 0.000 2.203 8 G HA2 0.099 4.052 3.960 -0.013 0.000 0.263 8 G HA3 0.099 4.052 3.960 -0.013 0.000 0.263 8 G C 1.631 176.514 174.900 -0.028 0.000 1.012 8 G CA 1.126 46.208 45.100 -0.030 0.000 0.749 8 G HN 2.392 nan 8.290 nan 0.000 0.512 9 G N -1.384 107.397 108.800 -0.032 0.000 2.148 9 G HA2 -0.301 3.651 3.960 -0.013 0.000 0.254 9 G HA3 -0.301 3.651 3.960 -0.013 0.000 0.254 9 G C 0.465 175.350 174.900 -0.025 0.000 0.981 9 G CA 0.997 46.081 45.100 -0.027 0.000 0.670 9 G HN 0.948 nan 8.290 nan 0.000 0.528 10 K N -0.078 120.304 120.400 -0.030 0.000 2.414 10 K HA 0.342 4.655 4.320 -0.013 0.000 0.272 10 K C 1.022 177.610 176.600 -0.020 0.000 0.993 10 K CA 0.041 56.313 56.287 -0.025 0.000 0.964 10 K CB 0.563 33.044 32.500 -0.032 0.000 0.925 10 K HN 0.297 nan 8.250 nan 0.000 0.487 11 L N 2.065 123.281 121.223 -0.012 0.000 2.399 11 L HA 0.192 4.525 4.340 -0.013 0.000 0.266 11 L C 0.252 177.121 176.870 -0.002 0.000 1.114 11 L CA -0.950 53.887 54.840 -0.005 0.000 0.804 11 L CB 1.146 43.203 42.059 -0.002 0.000 1.146 11 L HN 0.666 nan 8.230 nan 0.000 0.451 12 c N 2.306 120.910 118.600 0.006 0.000 2.652 12 c HA 0.274 4.837 4.570 -0.013 0.000 0.412 12 c C -1.450 172.644 174.090 0.006 0.000 1.294 12 c CA -0.899 55.437 56.329 0.011 0.000 2.127 12 c CB -0.125 42.397 42.510 0.020 0.000 2.691 12 c HN 0.548 nan 8.230 nan 0.000 0.615 13 P HA 0.058 nan 4.420 nan 0.000 0.274 13 P C -0.034 177.266 177.300 0.001 0.000 1.246 13 P CA 0.018 63.120 63.100 0.004 0.000 0.795 13 P CB 0.215 31.918 31.700 0.005 0.000 1.006 14 N N 0.412 119.112 118.700 -0.001 0.000 2.708 14 N HA -0.279 4.454 4.740 -0.013 0.000 0.249 14 N C -0.444 175.064 175.510 -0.004 0.000 1.097 14 N CA 0.522 53.571 53.050 -0.003 0.000 0.710 14 N CB -1.140 37.344 38.487 -0.006 0.000 1.032 14 N HN 0.476 nan 8.380 nan 0.000 0.551 15 N N -1.108 117.592 118.700 -0.000 0.000 2.741 15 N HA -0.189 4.543 4.740 -0.013 0.000 0.251 15 N C -0.527 174.984 175.510 0.002 0.000 1.112 15 N CA 1.289 54.340 53.050 0.002 0.000 0.750 15 N CB -0.879 37.609 38.487 0.001 0.000 1.119 15 N HN 0.442 nan 8.380 nan 0.000 0.561 16 L N -0.201 121.021 121.223 -0.002 0.000 2.452 16 L HA 0.182 4.514 4.340 -0.013 0.000 0.267 16 L C 0.739 177.619 176.870 0.017 0.000 1.188 16 L CA -0.490 54.346 54.840 -0.007 0.000 0.821 16 L CB 0.459 42.503 42.059 -0.026 0.000 1.102 16 L HN 0.147 nan 8.230 nan 0.000 0.470 17 c N 1.055 119.674 118.600 0.031 0.000 2.601 17 c HA 0.151 4.714 4.570 -0.013 0.000 0.409 17 c C 0.619 174.782 174.090 0.123 0.000 1.293 17 c CA -1.074 55.301 56.329 0.077 0.000 2.101 17 c CB 0.092 42.673 42.510 0.118 0.000 2.639 17 c HN 0.801 nan 8.230 nan 0.000 0.592 18 c N 5.118 123.782 118.600 0.107 0.000 2.265 18 c HA 0.542 5.104 4.570 -0.013 0.000 0.332 18 c C 1.021 175.191 174.090 0.132 0.000 1.248 18 c CA -0.254 56.148 56.329 0.123 0.000 1.727 18 c CB -1.279 41.261 42.510 0.051 0.000 2.348 18 c HN 1.093 nan 8.230 nan 0.000 0.519 19 S N 4.558 120.393 115.700 0.224 0.000 2.596 19 S HA 0.076 4.539 4.470 -0.013 0.000 0.260 19 S C 1.223 175.814 174.600 -0.014 0.000 1.336 19 S CA 0.268 58.535 58.200 0.112 0.000 0.993 19 S CB 0.602 63.850 63.200 0.080 0.000 0.923 19 S HN 0.914 nan 8.310 nan 0.000 0.567 20 Q N -0.179 119.516 119.800 -0.175 0.000 2.368 20 Q HA -0.105 4.228 4.340 -0.013 0.000 0.210 20 Q C 0.794 176.500 176.000 -0.489 0.000 0.982 20 Q CA 1.414 56.977 55.803 -0.401 0.000 0.884 20 Q CB -0.483 27.872 28.738 -0.640 0.000 0.933 20 Q HN 0.908 nan 8.270 nan 0.000 0.460 21 W N 0.085 121.423 121.300 0.065 0.000 3.220 21 W HA 0.414 5.071 4.660 -0.005 0.000 0.328 21 W C 0.727 177.218 176.519 -0.046 0.000 1.205 21 W CA -0.101 57.298 57.345 0.090 0.000 1.773 21 W CB 0.972 30.571 29.460 0.232 0.000 1.086 21 W HN 0.315 nan 8.180 nan 0.000 0.622 22 G N -0.505 108.325 108.800 0.050 0.000 2.140 22 G HA2 -0.259 3.693 3.960 -0.013 0.000 0.211 22 G HA3 -0.259 3.693 3.960 -0.013 0.000 0.211 22 G C -0.716 173.931 174.900 -0.423 0.000 1.013 22 G CA -0.711 44.260 45.100 -0.215 0.000 0.705 22 G HN 0.215 nan 8.290 nan 0.000 0.508 23 W N -0.871 120.548 121.300 0.198 0.000 2.761 23 W HA 0.652 5.303 4.660 -0.015 0.000 0.340 23 W C 0.436 177.130 176.519 0.293 0.000 1.072 23 W CA -1.232 56.257 57.345 0.239 0.000 1.215 23 W CB 1.347 30.992 29.460 0.308 0.000 1.420 23 W HN 0.236 nan 8.180 nan 0.000 0.519 24 c N 2.630 121.464 118.600 0.390 0.000 2.369 24 c HA 0.942 5.504 4.570 -0.013 0.000 0.358 24 c C 0.829 174.819 174.090 -0.165 0.000 1.274 24 c CA -0.042 56.376 56.329 0.149 0.000 1.935 24 c CB -0.336 42.221 42.510 0.079 0.000 2.431 24 c HN 0.838 nan 8.230 nan 0.000 0.545 25 G N 1.098 109.648 108.800 -0.416 0.000 2.554 25 G HA2 0.548 4.500 3.960 -0.013 0.000 0.306 25 G HA3 0.548 4.500 3.960 -0.013 0.000 0.306 25 G C -0.104 174.559 174.900 -0.394 0.000 1.320 25 G CA 0.351 44.904 45.100 -0.911 0.000 0.800 25 G HN 0.823 nan 8.290 nan 0.000 0.481 26 S N -1.810 113.708 115.700 -0.304 0.000 2.787 26 S HA 0.330 4.793 4.470 -0.013 0.000 0.255 26 S C 0.789 175.404 174.600 0.026 0.000 1.051 26 S CA 0.860 59.017 58.200 -0.072 0.000 1.124 26 S CB 0.029 63.187 63.200 -0.069 0.000 1.104 26 S HN 1.287 nan 8.310 nan 0.000 0.623 27 T N -0.728 113.890 114.554 0.107 0.000 2.923 27 T HA 0.453 4.795 4.350 -0.013 0.000 0.281 27 T C 0.397 175.212 174.700 0.191 0.000 0.995 27 T CA -0.428 61.765 62.100 0.155 0.000 0.985 27 T CB 0.652 69.618 68.868 0.164 0.000 1.114 27 T HN -0.157 nan 8.240 nan 0.000 0.548 28 D N 0.593 121.066 120.400 0.121 0.000 2.133 28 D HA -0.120 4.513 4.640 -0.013 0.000 0.195 28 D C 1.795 178.113 176.300 0.029 0.000 0.997 28 D CA 1.460 55.529 54.000 0.114 0.000 0.840 28 D CB -0.183 40.692 40.800 0.125 0.000 0.947 28 D HN 0.661 nan 8.370 nan 0.000 0.452 29 E N -0.555 119.550 120.200 -0.158 0.000 2.333 29 E HA -0.129 4.213 4.350 -0.013 0.000 0.198 29 E C 1.549 177.963 176.600 -0.309 0.000 1.007 29 E CA 0.656 56.767 56.400 -0.482 0.000 0.845 29 E CB -0.294 29.103 29.700 -0.504 0.000 0.766 29 E HN 0.543 nan 8.360 nan 0.000 0.507 30 Y N -2.158 118.138 120.300 -0.007 0.000 2.479 30 Y HA 0.096 4.638 4.550 -0.014 0.000 0.283 30 Y C 1.879 177.806 175.900 0.046 0.000 1.109 30 Y CA 0.256 58.382 58.100 0.043 0.000 1.239 30 Y CB 0.221 38.715 38.460 0.056 0.000 1.108 30 Y HN 0.058 nan 8.280 nan 0.000 0.548 31 c N -1.434 117.291 118.600 0.208 0.000 3.019 31 c HA 0.244 4.806 4.570 -0.013 0.000 0.295 31 c C 1.234 175.389 174.090 0.108 0.000 1.256 31 c CA -0.334 56.078 56.329 0.139 0.000 1.706 31 c CB -0.391 42.190 42.510 0.119 0.000 2.153 31 c HN 0.248 nan 8.230 nan 0.000 0.618 32 S N 2.022 117.805 115.700 0.139 0.000 2.545 32 S HA 0.227 4.689 4.470 -0.013 0.000 0.275 32 S C -1.077 173.565 174.600 0.070 0.000 1.299 32 S CA -0.977 57.294 58.200 0.118 0.000 1.048 32 S CB 1.074 64.394 63.200 0.199 0.000 0.938 32 S HN 0.266 nan 8.310 nan 0.000 0.496 33 P HA -0.088 nan 4.420 nan 0.000 0.220 33 P C 0.461 177.732 177.300 -0.048 0.000 1.148 33 P CA 0.953 64.047 63.100 -0.009 0.000 0.803 33 P CB 0.078 31.770 31.700 -0.014 0.000 0.782 34 D N -1.017 119.330 120.400 -0.087 0.000 2.264 34 D HA -0.125 4.508 4.640 -0.013 0.000 0.208 34 D C 1.253 177.364 176.300 -0.315 0.000 0.966 34 D CA 1.064 54.941 54.000 -0.205 0.000 0.864 34 D CB -0.398 40.242 40.800 -0.267 0.000 0.933 34 D HN 0.406 nan 8.370 nan 0.000 0.499 35 H N 0.693 119.741 119.070 -0.036 0.000 2.505 35 H HA 0.135 4.688 4.556 -0.004 0.000 0.289 35 H C 0.133 175.396 175.328 -0.108 0.000 1.052 35 H CA -0.118 55.894 56.048 -0.060 0.000 1.156 35 H CB 0.086 29.820 29.762 -0.047 0.000 1.507 35 H HN 0.055 nan 8.280 nan 0.000 0.548 36 N N 0.248 118.928 118.700 -0.032 0.000 2.740 36 N HA -0.190 4.543 4.740 -0.013 0.000 0.248 36 N C 0.340 175.805 175.510 -0.074 0.000 1.062 36 N CA 0.553 53.554 53.050 -0.082 0.000 0.704 36 N CB -2.140 36.254 38.487 -0.154 0.000 0.968 36 N HN 0.390 nan 8.380 nan 0.000 0.547 37 c N 0.711 119.302 118.600 -0.015 0.000 2.563 37 c HA -0.022 4.540 4.570 -0.013 0.000 0.411 37 c C 2.003 176.082 174.090 -0.018 0.000 1.386 37 c CA 0.278 56.609 56.329 0.003 0.000 1.703 37 c CB 0.081 42.618 42.510 0.044 0.000 2.596 37 c HN 0.474 nan 8.230 nan 0.000 0.605 38 Q N 2.334 122.125 119.800 -0.016 0.000 2.297 38 Q HA 0.133 4.466 4.340 -0.013 0.000 0.203 38 Q C 0.702 176.697 176.000 -0.008 0.000 0.931 38 Q CA 1.051 56.840 55.803 -0.024 0.000 0.885 38 Q CB 0.211 28.929 28.738 -0.033 0.000 0.991 38 Q HN 0.949 nan 8.270 nan 0.000 0.498 39 S N -1.419 114.286 115.700 0.009 0.000 2.567 39 S HA 0.298 4.760 4.470 -0.013 0.000 0.270 39 S C -0.648 173.966 174.600 0.022 0.000 1.152 39 S CA -0.803 57.403 58.200 0.010 0.000 0.835 39 S CB 0.987 64.190 63.200 0.004 0.000 1.115 39 S HN 0.401 nan 8.310 nan 0.000 0.459 40 N N -0.484 118.227 118.700 0.017 0.000 2.727 40 N HA -0.154 4.578 4.740 -0.013 0.000 0.249 40 N C -0.186 175.341 175.510 0.028 0.000 1.048 40 N CA 0.835 53.897 53.050 0.020 0.000 0.714 40 N CB -1.898 36.601 38.487 0.020 0.000 0.959 40 N HN 0.762 nan 8.380 nan 0.000 0.544 41 c N 0.110 118.727 118.600 0.027 0.000 2.580 41 c HA 0.348 4.910 4.570 -0.013 0.000 0.371 41 c C 1.450 175.558 174.090 0.031 0.000 1.308 41 c CA -0.443 55.907 56.329 0.035 0.000 2.428 41 c CB 0.994 43.521 42.510 0.029 0.000 2.529 41 c HN 0.343 nan 8.230 nan 0.000 0.657 42 K N 0.298 120.721 120.400 0.038 0.000 2.642 42 K HA 0.661 4.974 4.320 -0.013 0.000 0.273 42 K C -0.905 175.712 176.600 0.029 0.000 1.029 42 K CA -0.350 55.957 56.287 0.033 0.000 1.071 42 K CB 0.858 33.383 32.500 0.042 0.000 1.451 42 K HN 0.946 nan 8.250 nan 0.000 0.559 43 D N 0.000 120.415 120.400 0.025 0.000 6.856 43 D HA 0.000 4.632 4.640 -0.013 0.000 0.175 43 D CA 0.000 54.011 54.000 0.019 0.000 0.868 43 D CB 0.000 40.807 40.800 0.011 0.000 0.688 43 D HN 0.000 nan 8.370 nan 0.000 0.683