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 1ba6_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAEFRHDSGY EVHHQKLVFF AEDVGSNKGA IIGLXVGGVV 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 D HA 0.000 4.655 4.640 0.025 0.000 0.175 1 D C 0.000 176.331 176.300 0.051 0.000 2.045 1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 1 D CB 0.000 40.822 40.800 0.036 0.000 0.688 2 A N 3.894 126.765 122.820 0.086 0.000 2.815 2 A HA -0.205 4.260 4.320 0.242 0.000 0.292 2 A C -0.603 177.013 177.584 0.053 0.000 1.457 2 A CA 0.864 53.022 52.037 0.202 0.000 0.735 2 A CB -0.735 18.445 19.000 0.300 0.000 1.056 2 A HN 0.124 8.316 8.150 0.070 0.000 0.474 3 E N -1.620 118.565 120.200 -0.024 0.000 2.303 3 E HA 0.002 4.180 4.350 -0.285 0.000 0.211 3 E C -0.291 176.201 176.600 -0.181 0.000 1.223 3 E CA -0.618 55.683 56.400 -0.165 0.000 1.344 3 E CB -1.301 28.353 29.700 -0.077 0.000 1.299 3 E HN 0.058 8.433 8.360 0.026 0.000 0.441 4 F N -2.891 117.027 119.950 -0.053 0.000 2.553 4 F HA 0.091 4.570 4.527 -0.080 0.000 0.356 4 F C 0.497 176.282 175.800 -0.024 0.000 1.142 4 F CA -0.477 57.464 58.000 -0.098 0.000 1.322 4 F CB 0.765 39.603 39.000 -0.271 0.000 1.126 4 F HN -0.902 7.194 8.300 -0.145 0.117 0.599 5 R N 0.554 121.165 120.500 0.186 0.000 2.688 5 R HA 0.064 4.550 4.340 0.189 -0.033 0.396 5 R C -0.601 175.887 176.300 0.313 0.000 1.081 5 R CA -0.534 55.681 56.100 0.192 0.000 1.093 5 R CB 0.455 30.803 30.300 0.080 0.000 1.338 5 R HN 0.232 8.620 8.270 0.197 0.000 0.613 6 H N -1.317 117.888 119.070 0.224 0.000 2.749 6 H HA 0.109 4.783 4.556 0.100 -0.058 0.306 6 H C -1.141 174.266 175.328 0.132 0.000 1.091 6 H CA -3.560 52.567 56.048 0.132 0.000 1.180 6 H CB -1.864 27.935 29.762 0.063 0.000 1.349 6 H HN -0.044 8.649 8.280 0.689 0.000 0.570 7 D N -0.694 119.837 120.400 0.218 0.000 2.434 7 D HA -0.185 4.488 4.640 0.054 0.000 0.252 7 D C 0.388 176.737 176.300 0.082 0.000 1.185 7 D CA 0.735 54.802 54.000 0.111 0.000 0.886 7 D CB 0.059 40.944 40.800 0.142 0.000 1.148 7 D HN -0.865 7.530 8.370 0.288 0.148 0.483 8 S N 4.622 120.359 115.700 0.062 0.000 2.618 8 S HA -0.272 4.290 4.470 0.081 -0.043 0.254 8 S C 1.791 176.456 174.600 0.110 0.000 1.284 8 S CA 1.117 59.378 58.200 0.101 0.000 0.975 8 S CB 0.416 63.739 63.200 0.204 0.000 1.022 8 S HN 0.090 8.422 8.310 0.037 0.000 0.571 9 G N 0.978 109.835 108.800 0.094 0.000 2.956 9 G HA2 -0.316 3.682 3.960 0.063 0.000 0.210 9 G HA3 -0.316 3.711 3.960 0.111 0.000 0.210 9 G C -0.777 174.215 174.900 0.154 0.000 1.316 9 G CA 0.649 45.809 45.100 0.101 0.000 0.819 9 G HN 0.122 8.459 8.290 0.078 0.000 0.544 10 Y N 2.735 123.051 120.300 0.026 0.000 2.699 10 Y HA 0.348 4.909 4.550 0.019 0.000 0.282 10 Y C -1.369 174.550 175.900 0.031 0.000 1.058 10 Y CA -0.177 57.937 58.100 0.024 0.000 1.194 10 Y CB 0.879 39.353 38.460 0.023 0.000 1.193 10 Y HN -0.611 7.716 8.280 0.219 0.085 0.562 11 E N -1.331 118.879 120.200 0.016 0.000 2.409 11 E HA 0.074 4.397 4.350 -0.045 0.000 0.280 11 E C -2.148 174.463 176.600 0.018 0.000 1.079 11 E CA -0.756 55.648 56.400 0.008 0.000 0.840 11 E CB 3.236 32.978 29.700 0.069 0.000 1.309 11 E HN -0.287 8.070 8.360 0.036 0.025 0.447 12 V N 2.007 121.932 119.914 0.018 0.000 2.999 12 V HA -0.198 3.948 4.120 0.043 0.000 0.307 12 V C -0.500 175.640 176.094 0.077 0.000 1.084 12 V CA 0.796 63.123 62.300 0.045 0.000 1.155 12 V CB 0.456 32.306 31.823 0.046 0.000 0.975 12 V HN 0.107 8.303 8.190 0.009 0.000 0.490 13 H N 1.748 120.812 119.070 -0.009 0.000 2.568 13 H HA 0.052 4.581 4.556 -0.045 0.000 0.302 13 H C -0.726 174.603 175.328 0.002 0.000 1.065 13 H CA -0.498 55.536 56.048 -0.024 0.000 1.140 13 H CB -0.401 29.341 29.762 -0.033 0.000 1.474 13 H HN -0.099 8.273 8.280 0.153 0.000 0.545 14 H N 0.336 119.333 119.070 -0.120 0.000 2.579 14 H HA 0.225 4.700 4.556 -0.134 0.000 0.289 14 H C 0.065 175.306 175.328 -0.144 0.000 1.270 14 H CA -1.276 54.696 56.048 -0.126 0.000 1.060 14 H CB -0.832 28.885 29.762 -0.075 0.000 1.554 14 H HN 0.024 8.246 8.280 0.084 0.108 0.515 15 Q N -0.962 118.794 119.800 -0.074 0.000 2.561 15 Q HA -0.279 4.012 4.340 -0.081 0.000 0.217 15 Q C 1.011 177.065 176.000 0.091 0.000 0.980 15 Q CA 2.869 58.615 55.803 -0.095 0.000 0.927 15 Q CB -0.439 28.134 28.738 -0.275 0.000 0.980 15 Q HN -0.419 7.607 8.270 -0.242 0.098 0.525 16 K N -0.686 119.826 120.400 0.187 0.000 2.098 16 K HA -0.193 4.395 4.320 0.446 0.000 0.203 16 K C 1.583 178.294 176.600 0.185 0.000 1.051 16 K CA 2.598 59.055 56.287 0.283 0.000 0.957 16 K CB -0.354 32.273 32.500 0.212 0.000 0.738 16 K HN -0.378 7.905 8.250 0.227 0.103 0.447 17 L N -0.533 120.703 121.223 0.022 0.000 2.034 17 L HA -0.404 3.873 4.340 -0.104 0.000 0.217 17 L C 1.070 177.869 176.870 -0.119 0.000 1.077 17 L CA 3.297 58.005 54.840 -0.220 0.000 0.769 17 L CB -0.319 41.331 42.059 -0.682 0.000 0.890 17 L HN -0.642 7.702 8.230 0.189 0.000 0.435 18 V N -4.635 115.102 119.914 -0.294 0.000 2.219 18 V HA -0.458 3.483 4.120 -0.299 0.000 0.248 18 V C 2.145 178.023 176.094 -0.361 0.000 1.053 18 V CA 3.328 65.358 62.300 -0.449 0.000 1.009 18 V CB -1.626 29.703 31.823 -0.823 0.000 0.636 18 V HN -0.515 7.488 8.190 -0.312 0.000 0.445 19 F N -0.062 119.881 119.950 -0.011 0.000 2.134 19 F HA -0.209 4.411 4.527 -0.042 -0.118 0.299 19 F C 2.770 178.601 175.800 0.051 0.000 1.097 19 F CA 2.153 60.154 58.000 0.002 0.000 1.264 19 F CB -1.045 37.964 39.000 0.015 0.000 1.001 19 F HN -0.946 6.715 8.300 -1.066 0.000 0.479 20 F N -0.201 119.823 119.950 0.125 0.000 2.440 20 F HA -0.276 4.409 4.527 0.089 -0.105 0.297 20 F C 0.345 176.158 175.800 0.021 0.000 1.077 20 F CA 2.423 60.464 58.000 0.069 0.000 1.462 20 F CB -0.021 39.013 39.000 0.057 0.000 1.101 20 F HN 0.091 8.634 8.300 0.405 0.000 0.584 21 A N -1.743 121.087 122.820 0.017 0.000 1.995 21 A HA 0.066 4.321 4.320 -0.108 0.000 0.200 21 A C 1.050 178.606 177.584 -0.048 0.000 1.566 21 A CA 1.380 53.388 52.037 -0.048 0.000 0.895 21 A CB 0.776 19.765 19.000 -0.017 0.000 1.046 21 A HN -0.417 7.559 8.150 0.064 0.212 0.523 22 E N 0.204 120.393 120.200 -0.018 0.000 2.130 22 E HA -0.494 3.847 4.350 -0.015 0.000 0.196 22 E C 2.243 178.851 176.600 0.013 0.000 0.998 22 E CA 3.944 60.346 56.400 0.002 0.000 0.806 22 E CB -0.207 29.509 29.700 0.026 0.000 0.738 22 E HN -0.073 8.273 8.360 -0.022 0.000 0.459 23 D N -1.749 118.666 120.400 0.025 0.000 2.144 23 D HA -0.241 4.407 4.640 0.014 0.000 0.200 23 D C 2.372 178.643 176.300 -0.048 0.000 0.978 23 D CA 3.714 57.714 54.000 0.001 0.000 0.833 23 D CB 0.021 40.831 40.800 0.016 0.000 0.961 23 D HN 0.300 8.577 8.370 0.052 0.125 0.470 24 V N -0.338 119.520 119.914 -0.093 0.000 2.295 24 V HA -0.245 3.806 4.120 -0.115 0.000 0.246 24 V C 2.090 178.144 176.094 -0.067 0.000 1.049 24 V CA 2.945 65.177 62.300 -0.113 0.000 1.024 24 V CB -0.751 30.969 31.823 -0.172 0.000 0.648 24 V HN -0.881 7.159 8.190 -0.106 0.086 0.447 25 G N 0.316 109.084 108.800 -0.053 0.000 2.446 25 G HA2 -0.309 3.630 3.960 -0.035 0.000 0.217 25 G HA3 -0.309 3.635 3.960 -0.028 0.000 0.217 25 G C 0.938 175.824 174.900 -0.023 0.000 1.168 25 G CA 1.783 46.863 45.100 -0.033 0.000 0.771 25 G HN -0.184 8.071 8.290 -0.058 0.000 0.551 26 S N 0.497 116.186 115.700 -0.018 0.000 2.699 26 S HA 0.179 4.644 4.470 -0.009 0.000 0.251 26 S C -1.144 173.446 174.600 -0.016 0.000 1.179 26 S CA -2.190 56.004 58.200 -0.010 0.000 1.200 26 S CB -0.251 62.950 63.200 0.003 0.000 0.848 26 S HN -0.251 7.870 8.310 -0.017 0.179 0.472 27 N N 0.811 119.496 118.700 -0.026 0.000 2.283 27 N HA -0.253 4.540 4.740 -0.035 -0.074 0.236 27 N C -0.333 175.164 175.510 -0.021 0.000 1.252 27 N CA 0.704 53.736 53.050 -0.029 0.000 0.856 27 N CB 0.176 38.643 38.487 -0.034 0.000 1.099 27 N HN -0.901 7.346 8.380 -0.028 0.116 0.444 28 K N 1.262 121.650 120.400 -0.021 0.000 3.413 28 K HA 0.097 4.409 4.320 -0.014 0.000 0.170 28 K C 0.611 177.202 176.600 -0.015 0.000 1.005 28 K CA -0.334 55.944 56.287 -0.016 0.000 0.925 28 K CB -0.282 32.210 32.500 -0.013 0.000 0.686 28 K HN -0.088 8.147 8.250 -0.025 0.000 0.432 29 G N -1.240 107.549 108.800 -0.018 0.000 2.269 29 G HA2 -0.426 3.524 3.960 -0.017 0.000 0.277 29 G HA3 -0.426 3.526 3.960 -0.012 0.000 0.277 29 G C 0.154 175.045 174.900 -0.015 0.000 1.008 29 G CA 0.560 45.651 45.100 -0.015 0.000 0.774 29 G HN 0.270 8.548 8.290 -0.020 0.000 0.511 30 A N -4.338 118.471 122.820 -0.018 0.000 2.816 30 A HA -0.511 3.798 4.320 -0.019 0.000 0.270 30 A C 0.392 177.969 177.584 -0.012 0.000 1.413 30 A CA 1.079 53.106 52.037 -0.016 0.000 0.866 30 A CB -1.619 17.373 19.000 -0.014 0.000 1.032 30 A HN -0.150 7.926 8.150 -0.021 0.061 0.642 31 I N -2.129 118.434 120.570 -0.011 0.000 2.423 31 I HA -0.438 3.727 4.170 -0.007 0.000 0.254 31 I C 1.891 178.001 176.117 -0.011 0.000 1.151 31 I CA 3.338 64.633 61.300 -0.009 0.000 1.421 31 I CB -0.322 37.673 38.000 -0.009 0.000 1.079 31 I HN -0.184 7.964 8.210 -0.012 0.055 0.431 32 I N -0.732 119.830 120.570 -0.014 0.000 2.315 32 I HA -0.378 3.782 4.170 -0.017 0.000 0.251 32 I C 0.966 177.073 176.117 -0.018 0.000 1.125 32 I CA 2.219 63.509 61.300 -0.018 0.000 1.392 32 I CB 0.168 38.153 38.000 -0.024 0.000 1.065 32 I HN -0.233 7.927 8.210 -0.014 0.041 0.424 33 G N -2.611 106.180 108.800 -0.014 0.000 2.720 33 G HA2 -0.019 3.933 3.960 -0.013 0.000 0.204 33 G HA3 -0.019 3.936 3.960 -0.007 0.000 0.204 33 G C -0.649 174.247 174.900 -0.006 0.000 1.113 33 G CA -0.167 44.927 45.100 -0.010 0.000 0.805 33 G HN -0.337 7.805 8.290 -0.012 0.140 0.536 37 G N 0.345 109.156 108.800 0.018 0.000 2.244 37 G HA2 0.035 4.004 3.960 0.015 0.000 0.163 37 G HA3 0.035 4.009 3.960 0.023 0.000 0.163 37 G C -0.150 174.758 174.900 0.014 0.000 1.064 37 G CA 0.079 45.190 45.100 0.018 0.000 0.757 37 G HN 0.664 8.961 8.290 0.013 0.000 0.484 38 G N -1.409 107.397 108.800 0.010 0.000 5.312 38 G HA2 0.350 4.314 3.960 0.007 0.000 0.204 38 G HA3 0.350 4.313 3.960 0.006 0.000 0.204 38 G C -0.431 174.471 174.900 0.003 0.000 1.097 38 G CA -0.238 44.865 45.100 0.006 0.000 0.621 38 G HN -0.009 8.286 8.290 0.009 0.000 0.290 39 V N 0.815 120.732 119.914 0.003 0.000 3.189 39 V HA 0.135 4.255 4.120 0.000 0.000 0.366 39 V C -0.122 175.973 176.094 0.001 0.000 1.313 39 V CA -0.684 61.617 62.300 0.002 0.000 1.302 39 V CB -0.430 31.394 31.823 0.002 0.000 1.260 39 V HN -0.194 7.998 8.190 0.005 0.000 0.484 40 V N 0.000 119.915 119.914 0.002 0.000 2.409 40 V HA 0.000 4.121 4.120 0.002 0.000 0.244 40 V CA 0.000 62.301 62.300 0.001 0.000 1.235 40 V CB 0.000 31.823 31.823 0.000 0.000 1.184 40 V HN 0.000 8.061 8.190 0.002 0.130 0.556