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 1z0q_25_A DATA FIRST_RESID 1 DATA SEQUENCE DAEFRHDSGY EVHHQKLVFF AEDVGSNKGA IIGLMVGGVV IA 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 4.668 4.640 0.046 0.000 0.175 1 D C 0.000 176.335 176.300 0.059 0.000 2.045 1 D CA 0.000 54.028 54.000 0.046 0.000 0.868 1 D CB 0.000 40.828 40.800 0.046 0.000 0.688 2 A N 0.373 123.236 122.820 0.070 0.000 2.540 2 A HA 0.134 4.517 4.320 0.104 0.000 0.315 2 A C -1.938 175.694 177.584 0.081 0.000 1.037 2 A CA 0.416 52.501 52.037 0.081 0.000 0.940 2 A CB 1.193 20.228 19.000 0.057 0.000 1.262 2 A HN 0.020 8.213 8.150 0.071 0.000 0.377 3 E N 1.086 121.357 120.200 0.119 0.000 2.586 3 E HA -0.005 4.354 4.350 0.016 0.000 0.225 3 E C -0.636 175.978 176.600 0.023 0.000 1.064 3 E CA 0.580 57.022 56.400 0.071 0.000 1.695 3 E CB 0.243 30.010 29.700 0.112 0.000 2.917 3 E HN 0.521 8.982 8.360 0.169 0.000 1.096 4 F N -0.579 119.403 119.950 0.053 0.000 2.208 4 F HA -0.045 4.525 4.527 0.071 0.000 0.282 4 F C 1.117 176.974 175.800 0.095 0.000 1.071 4 F CA 0.994 59.040 58.000 0.077 0.000 1.228 4 F CB 0.458 39.511 39.000 0.088 0.000 1.088 4 F HN -0.408 8.156 8.300 0.440 0.000 0.512 5 R N -2.527 118.156 120.500 0.304 0.000 3.913 5 R HA -0.386 4.054 4.340 0.166 0.000 0.308 5 R C -0.848 175.603 176.300 0.251 0.000 1.225 5 R CA 1.243 57.462 56.100 0.198 0.000 0.869 5 R CB -1.339 29.036 30.300 0.124 0.000 1.266 5 R HN 0.361 8.825 8.270 0.323 0.000 0.534 6 H N -2.417 116.755 119.070 0.169 0.000 1.920 6 H HA 0.263 4.858 4.556 0.065 0.000 0.186 6 H C -0.099 175.326 175.328 0.161 0.000 0.924 6 H CA 0.862 56.987 56.048 0.128 0.000 1.039 6 H CB 0.881 30.707 29.762 0.108 0.000 1.126 6 H HN -0.210 8.270 8.280 0.447 0.069 0.379 7 D N -0.549 120.055 120.400 0.339 0.000 2.149 7 D HA -0.015 4.672 4.640 0.078 0.000 0.206 7 D C 2.305 178.707 176.300 0.170 0.000 0.967 7 D CA 2.141 56.268 54.000 0.212 0.000 0.848 7 D CB 0.082 41.055 40.800 0.289 0.000 0.998 7 D HN 0.176 8.918 8.370 0.620 0.000 0.474 8 S N 0.570 116.295 115.700 0.042 0.000 2.469 8 S HA -0.176 4.234 4.470 -0.101 0.000 0.238 8 S C 1.412 176.055 174.600 0.071 0.000 0.998 8 S CA 1.879 60.051 58.200 -0.047 0.000 0.957 8 S CB -0.418 62.703 63.200 -0.132 0.000 0.764 8 S HN -0.028 8.356 8.310 0.124 0.000 0.514 9 G N -1.326 107.532 108.800 0.097 0.000 2.776 9 G HA2 -0.207 3.758 3.960 0.008 0.000 0.209 9 G HA3 -0.207 3.710 3.960 -0.071 0.000 0.209 9 G C -0.628 174.228 174.900 -0.072 0.000 1.145 9 G CA 0.966 46.050 45.100 -0.027 0.000 0.791 9 G HN -0.021 8.206 8.290 0.139 0.146 0.530 10 Y N -0.445 119.826 120.300 -0.050 0.000 2.583 10 Y HA 0.021 4.536 4.550 -0.058 0.000 0.270 10 Y C 0.333 176.286 175.900 0.089 0.000 1.113 10 Y CA 0.824 58.909 58.100 -0.025 0.000 1.307 10 Y CB 1.036 39.457 38.460 -0.066 0.000 1.369 10 Y HN -0.317 7.902 8.280 0.219 0.193 0.506 11 E N 1.920 121.541 120.200 -0.964 0.000 2.007 11 E HA -0.446 3.016 4.350 -1.480 0.000 0.203 11 E C 1.871 178.289 176.600 -0.303 0.000 1.020 11 E CA 3.220 59.073 56.400 -0.912 0.000 0.845 11 E CB -0.155 29.290 29.700 -0.425 0.000 0.779 11 E HN -0.582 7.635 8.360 -0.237 0.000 0.466 12 V N -0.939 118.896 119.914 -0.132 0.000 2.636 12 V HA -0.372 3.710 4.120 -0.064 0.000 0.258 12 V C 1.235 177.333 176.094 0.006 0.000 1.092 12 V CA 2.722 64.998 62.300 -0.041 0.000 1.110 12 V CB -0.252 31.571 31.823 -0.000 0.000 0.685 12 V HN -0.356 7.764 8.190 -0.117 0.000 0.481 13 H N -1.377 117.644 119.070 -0.081 0.000 2.355 13 H HA -0.111 4.450 4.556 0.009 0.000 0.303 13 H C 2.217 177.554 175.328 0.014 0.000 1.061 13 H CA 3.194 59.229 56.048 -0.022 0.000 1.368 13 H CB 0.869 30.624 29.762 -0.011 0.000 1.412 13 H HN -0.393 7.860 8.280 0.102 0.088 0.523 14 H N 2.232 121.271 119.070 -0.051 0.000 2.400 14 H HA -0.410 4.152 4.556 0.010 0.000 0.295 14 H C 2.198 177.511 175.328 -0.025 0.000 1.118 14 H CA 3.316 59.321 56.048 -0.072 0.000 1.256 14 H CB 0.313 29.936 29.762 -0.232 0.000 1.365 14 H HN 0.989 9.032 8.280 -0.033 0.217 0.502 15 Q N -3.863 115.990 119.800 0.088 0.000 2.444 15 Q HA -0.154 4.237 4.340 0.085 0.000 0.206 15 Q C 1.659 177.715 176.000 0.094 0.000 0.948 15 Q CA 1.665 57.510 55.803 0.070 0.000 0.946 15 Q CB 0.004 28.750 28.738 0.014 0.000 1.027 15 Q HN -0.413 7.869 8.270 0.031 0.006 0.513 16 K N 0.367 120.799 120.400 0.053 0.000 2.190 16 K HA 0.001 4.314 4.320 -0.011 0.000 0.202 16 K C 2.054 178.739 176.600 0.141 0.000 1.045 16 K CA 1.335 57.625 56.287 0.004 0.000 0.976 16 K CB 0.275 32.653 32.500 -0.204 0.000 0.849 16 K HN 0.377 8.464 8.250 0.051 0.194 0.468 17 L N -0.505 120.815 121.223 0.161 0.000 2.275 17 L HA -0.183 4.355 4.340 0.331 0.000 0.215 17 L C 1.068 178.089 176.870 0.250 0.000 1.119 17 L CA 2.505 57.478 54.840 0.222 0.000 0.790 17 L CB -0.027 42.105 42.059 0.122 0.000 0.919 17 L HN 0.262 8.467 8.230 0.122 0.098 0.443 18 V N -0.330 119.725 119.914 0.235 0.000 2.220 18 V HA -0.545 3.662 4.120 0.144 0.000 0.250 18 V C 1.684 177.891 176.094 0.190 0.000 1.053 18 V CA 3.750 66.163 62.300 0.188 0.000 1.019 18 V CB -1.654 30.269 31.823 0.167 0.000 0.646 18 V HN -0.558 7.735 8.190 0.221 0.030 0.455 19 F N -0.133 119.860 119.950 0.072 0.000 2.043 19 F HA -0.431 4.119 4.527 0.039 0.000 0.297 19 F C 1.904 177.776 175.800 0.119 0.000 1.121 19 F CA 3.898 61.931 58.000 0.056 0.000 1.199 19 F CB -0.433 38.570 39.000 0.005 0.000 0.968 19 F HN -0.773 7.916 8.300 0.649 0.000 0.478 20 F N -1.295 118.775 119.950 0.199 0.000 2.106 20 F HA -0.587 4.001 4.527 0.101 0.000 0.299 20 F C 1.899 177.740 175.800 0.068 0.000 1.082 20 F CA 2.835 60.898 58.000 0.104 0.000 1.244 20 F CB -0.292 38.752 39.000 0.073 0.000 0.997 20 F HN -0.828 7.746 8.300 0.457 0.000 0.486 21 A N -3.337 119.663 122.820 0.300 0.000 2.044 21 A HA -0.033 4.376 4.320 0.148 0.000 0.213 21 A C 1.832 179.469 177.584 0.089 0.000 1.169 21 A CA 2.395 54.521 52.037 0.148 0.000 0.724 21 A CB -0.252 18.798 19.000 0.084 0.000 0.840 21 A HN 0.343 8.561 8.150 0.283 0.102 0.463 22 E N -2.724 117.511 120.200 0.058 0.000 2.511 22 E HA -0.161 4.168 4.350 -0.035 0.000 0.196 22 E C 0.561 177.139 176.600 -0.037 0.000 1.066 22 E CA 1.205 57.578 56.400 -0.046 0.000 0.871 22 E CB -0.290 29.296 29.700 -0.191 0.000 0.863 22 E HN 0.537 8.719 8.360 0.096 0.236 0.520 23 D N -3.619 116.811 120.400 0.050 0.000 2.766 23 D HA 0.094 4.892 4.640 0.018 -0.147 0.284 23 D C 0.252 176.591 176.300 0.066 0.000 1.050 23 D CA 1.578 55.612 54.000 0.056 0.000 0.945 23 D CB 2.117 42.973 40.800 0.094 0.000 1.272 23 D HN -0.157 8.191 8.370 0.112 0.089 0.482 24 V N -0.647 119.333 119.914 0.111 0.000 2.231 24 V HA -0.246 3.931 4.120 0.094 0.000 0.248 24 V C 1.989 178.117 176.094 0.058 0.000 1.054 24 V CA 2.892 65.253 62.300 0.101 0.000 1.015 24 V CB 0.220 32.128 31.823 0.142 0.000 0.638 24 V HN -0.710 7.578 8.190 0.164 0.000 0.444 25 G N -3.257 105.572 108.800 0.047 0.000 2.920 25 G HA2 -0.109 3.865 3.960 0.024 0.000 0.208 25 G HA3 -0.109 3.864 3.960 0.022 0.000 0.208 25 G C -0.614 174.294 174.900 0.012 0.000 1.159 25 G CA 0.791 45.906 45.100 0.025 0.000 0.784 25 G HN -0.694 7.630 8.290 0.057 0.000 0.535 26 S N -1.988 113.719 115.700 0.011 0.000 2.617 26 S HA 0.218 4.684 4.470 -0.007 0.000 0.237 26 S C -1.042 173.557 174.600 -0.002 0.000 1.142 26 S CA -1.026 57.170 58.200 -0.007 0.000 1.167 26 S CB 0.296 63.477 63.200 -0.032 0.000 1.068 26 S HN -0.190 8.003 8.310 0.024 0.132 0.470 27 N N 1.379 120.086 118.700 0.011 0.000 2.648 27 N HA 0.027 4.726 4.740 0.013 0.048 0.234 27 N C -0.060 175.456 175.510 0.009 0.000 1.034 27 N CA 1.677 54.735 53.050 0.014 0.000 1.205 27 N CB 1.172 39.673 38.487 0.024 0.000 1.573 27 N HN -0.269 8.120 8.380 0.015 0.000 0.615 28 K N -0.711 119.695 120.400 0.011 0.000 4.643 28 K HA 0.374 4.697 4.320 0.005 0.000 0.226 28 K C 1.681 178.285 176.600 0.006 0.000 1.147 28 K CA 0.067 56.358 56.287 0.007 0.000 1.941 28 K CB 0.379 32.884 32.500 0.008 0.000 2.803 28 K HN -0.134 8.125 8.250 0.014 0.000 0.590 29 G N 0.335 109.140 108.800 0.007 0.000 2.606 29 G HA2 -0.343 3.620 3.960 0.005 0.000 0.223 29 G HA3 -0.343 3.621 3.960 0.008 0.000 0.223 29 G C 0.709 175.612 174.900 0.006 0.000 1.106 29 G CA 2.621 47.725 45.100 0.006 0.000 0.745 29 G HN 0.378 8.673 8.290 0.009 0.000 0.597 30 A N -0.279 122.546 122.820 0.008 0.000 2.239 30 A HA 0.008 4.332 4.320 0.006 0.000 0.209 30 A C 1.081 178.666 177.584 0.002 0.000 1.171 30 A CA 1.505 53.546 52.037 0.007 0.000 0.768 30 A CB -1.090 17.918 19.000 0.012 0.000 0.790 30 A HN 0.104 8.240 8.150 0.011 0.021 0.478 31 I N -7.502 113.068 120.570 0.000 0.000 2.585 31 I HA -0.060 4.106 4.170 -0.007 0.000 0.254 31 I C 0.607 176.722 176.117 -0.004 0.000 1.129 31 I CA 2.439 63.737 61.300 -0.004 0.000 1.455 31 I CB 0.675 38.673 38.000 -0.004 0.000 1.111 31 I HN 0.699 8.661 8.210 0.002 0.250 0.433 32 I N 0.667 121.236 120.570 -0.001 0.000 2.810 32 I HA 0.028 4.196 4.170 -0.003 0.000 0.262 32 I C 2.282 178.398 176.117 -0.001 0.000 1.131 32 I CA 1.799 63.098 61.300 -0.001 0.000 1.453 32 I CB 1.076 39.075 38.000 -0.001 0.000 1.161 32 I HN -0.739 7.374 8.210 0.000 0.098 0.444 33 G N 0.752 109.553 108.800 0.001 0.000 2.475 33 G HA2 -0.294 3.667 3.960 0.001 0.000 0.220 33 G HA3 -0.294 3.700 3.960 0.003 -0.032 0.220 33 G C 0.600 175.500 174.900 0.000 0.000 1.125 33 G CA 2.102 47.203 45.100 0.001 0.000 0.755 33 G HN 0.494 8.671 8.290 0.002 0.114 0.565 34 L N -0.643 120.579 121.223 -0.001 0.000 2.171 34 L HA -0.271 4.068 4.340 -0.001 0.000 0.216 34 L C 0.912 177.781 176.870 -0.002 0.000 1.084 34 L CA 2.277 57.115 54.840 -0.002 0.000 0.771 34 L CB -0.483 41.573 42.059 -0.005 0.000 0.890 34 L HN -0.514 7.698 8.230 -0.001 0.018 0.437 35 M N -3.697 115.902 119.600 -0.002 0.000 2.191 35 M HA -0.260 4.219 4.480 -0.003 0.000 0.262 35 M C 1.068 177.367 176.300 -0.001 0.000 1.083 35 M CA 3.057 58.356 55.300 -0.002 0.000 1.154 35 M CB 1.146 33.744 32.600 -0.002 0.000 1.344 35 M HN -0.182 7.963 8.290 -0.002 0.143 0.431 36 V N -3.331 116.583 119.914 -0.000 0.000 1.622 36 V HA -0.489 3.631 4.120 0.001 0.000 0.058 36 V C -0.555 175.539 176.094 -0.000 0.000 1.153 36 V CA 1.685 63.985 62.300 0.000 0.000 1.954 36 V CB -0.553 31.270 31.823 0.001 0.000 1.657 36 V HN -0.216 7.917 8.190 -0.000 0.057 0.864 37 G N -4.328 104.472 108.800 -0.001 0.000 2.189 37 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.113 37 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.113 37 G C -0.256 174.644 174.900 -0.001 0.000 1.038 37 G CA -0.319 44.781 45.100 -0.001 0.000 0.704 37 G HN -0.268 7.862 8.290 -0.001 0.159 0.490 38 G N 0.306 109.105 108.800 -0.001 0.000 2.992 38 G HA2 0.024 3.983 3.960 -0.001 0.000 0.195 38 G HA3 0.024 3.983 3.960 -0.002 0.000 0.195 38 G C 0.321 175.219 174.900 -0.002 0.000 2.032 38 G CA 0.341 45.441 45.100 -0.002 0.000 0.831 38 G HN -0.384 7.805 8.290 -0.001 0.101 0.647 39 V N 1.033 120.945 119.914 -0.003 0.000 2.982 39 V HA -0.161 3.957 4.120 -0.003 0.000 0.265 39 V C 0.048 176.141 176.094 -0.003 0.000 1.122 39 V CA 1.269 63.567 62.300 -0.003 0.000 1.143 39 V CB -0.373 31.447 31.823 -0.004 0.000 0.726 39 V HN -0.223 7.965 8.190 -0.003 0.000 0.507 40 V N -3.887 116.026 119.914 -0.003 0.000 3.845 40 V HA -0.354 3.765 4.120 -0.002 0.000 0.547 40 V C -0.397 175.695 176.094 -0.003 0.000 0.686 40 V CA 0.817 63.115 62.300 -0.003 0.000 2.113 40 V CB 0.764 32.585 31.823 -0.002 0.000 2.501 40 V HN -0.426 7.702 8.190 -0.003 0.060 0.522 41 I N 0.108 120.677 120.570 -0.003 0.000 3.246 41 I HA -0.204 3.964 4.170 -0.004 0.000 0.280 41 I C -0.623 175.492 176.117 -0.003 0.000 1.239 41 I CA 1.078 62.376 61.300 -0.003 0.000 1.336 41 I CB -0.174 37.824 38.000 -0.003 0.000 1.383 41 I HN 0.148 8.357 8.210 -0.003 0.000 0.617 42 A N 0.000 122.818 122.820 -0.004 0.000 2.254 42 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 42 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 42 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 42 A HN 0.000 8.147 8.150 -0.004 0.000 0.486