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 1zdd_1_A DATA FIRST_RESID 6 DATA SEQUENCE FNMQcQRRFY EALHDPNLNE EQRNAKIKSI RDDc 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 6 F HA 0.000 4.583 4.527 0.093 0.000 0.279 6 F C 0.000 175.846 175.800 0.077 0.000 0.967 6 F CA 0.000 58.064 58.000 0.107 0.000 1.383 6 F CB 0.000 39.142 39.000 0.237 0.000 1.145 7 N N 1.614 120.484 118.700 0.283 0.000 2.344 7 N HA -0.101 4.705 4.740 0.110 0.000 0.236 7 N C 0.966 176.558 175.510 0.136 0.000 1.279 7 N CA 0.044 53.189 53.050 0.158 0.000 0.882 7 N CB 0.608 39.168 38.487 0.122 0.000 1.110 7 N HN 0.014 8.600 8.380 0.343 0.000 0.436 8 M N -0.093 119.552 119.600 0.074 0.000 2.106 8 M HA -0.414 4.095 4.480 0.049 0.000 0.259 8 M C 2.021 178.334 176.300 0.021 0.000 1.068 8 M CA 3.058 58.384 55.300 0.043 0.000 1.100 8 M CB -1.317 31.294 32.600 0.020 0.000 1.351 8 M HN 0.386 8.713 8.290 0.061 0.000 0.404 9 Q N 0.108 119.913 119.800 0.008 0.000 1.975 9 Q HA -0.336 3.984 4.340 -0.034 0.000 0.205 9 Q C 2.386 178.332 176.000 -0.091 0.000 0.990 9 Q CA 3.373 59.157 55.803 -0.032 0.000 0.845 9 Q CB -0.129 28.592 28.738 -0.029 0.000 0.913 9 Q HN 0.050 8.384 8.270 0.022 -0.050 0.420 10 c N -0.491 118.051 118.600 -0.097 0.000 2.429 10 c HA -0.266 4.008 4.570 -0.494 0.000 0.277 10 c C 2.553 176.458 174.090 -0.309 0.000 1.262 10 c CA 3.376 59.520 56.329 -0.307 0.000 1.733 10 c CB -2.043 40.377 42.510 -0.151 0.000 2.010 10 c HN -0.056 8.507 8.230 -0.011 -0.339 0.483 11 Q N -0.015 119.818 119.800 0.055 0.000 2.045 11 Q HA -0.517 4.062 4.340 0.398 0.000 0.206 11 Q C 2.284 178.348 176.000 0.108 0.000 0.991 11 Q CA 3.809 59.729 55.803 0.195 0.000 0.851 11 Q CB -0.243 28.597 28.738 0.171 0.000 0.911 11 Q HN 0.386 8.721 8.270 0.108 0.000 0.418 12 R N -1.864 118.649 120.500 0.021 0.000 2.096 12 R HA -0.338 4.060 4.340 0.097 0.000 0.235 12 R C 2.635 178.945 176.300 0.016 0.000 1.127 12 R CA 3.488 59.613 56.100 0.041 0.000 0.968 12 R CB -0.240 30.065 30.300 0.009 0.000 0.861 12 R HN -0.005 8.265 8.270 0.001 0.000 0.440 13 R N -0.329 120.083 120.500 -0.146 0.000 2.073 13 R HA -0.337 3.914 4.340 -0.149 0.000 0.234 13 R C 2.709 178.865 176.300 -0.240 0.000 1.134 13 R CA 3.573 59.523 56.100 -0.251 0.000 0.952 13 R CB -0.314 29.732 30.300 -0.423 0.000 0.850 13 R HN -0.099 7.980 8.270 -0.191 0.076 0.433 14 F N -0.579 119.308 119.950 -0.106 0.000 2.075 14 F HA -0.391 4.049 4.527 -0.145 0.000 0.297 14 F C 1.961 177.699 175.800 -0.103 0.000 1.113 14 F CA 3.582 61.506 58.000 -0.126 0.000 1.218 14 F CB -0.874 38.029 39.000 -0.163 0.000 0.984 14 F HN 0.154 8.155 8.300 -0.499 0.000 0.472 15 Y N -0.272 120.030 120.300 0.004 0.000 2.114 15 Y HA -0.620 3.767 4.550 -0.271 0.000 0.282 15 Y C 1.605 177.358 175.900 -0.245 0.000 1.165 15 Y CA 3.914 61.928 58.100 -0.143 0.000 1.148 15 Y CB -0.033 38.433 38.460 0.010 0.000 0.972 15 Y HN 0.057 8.525 8.280 0.314 0.000 0.504 16 E N -0.781 119.411 120.200 -0.014 0.000 2.038 16 E HA -0.405 3.904 4.350 -0.068 0.000 0.195 16 E C 1.188 177.710 176.600 -0.129 0.000 1.000 16 E CA 2.478 58.840 56.400 -0.063 0.000 0.803 16 E CB -0.238 29.467 29.700 0.009 0.000 0.750 16 E HN -0.116 8.321 8.360 0.128 0.000 0.448 17 A N -2.271 120.486 122.820 -0.105 0.000 1.908 17 A HA -0.249 4.032 4.320 -0.065 0.000 0.218 17 A C 2.313 179.830 177.584 -0.113 0.000 1.181 17 A CA 2.542 54.529 52.037 -0.083 0.000 0.627 17 A CB 0.088 19.059 19.000 -0.048 0.000 0.818 17 A HN -0.383 7.718 8.150 -0.082 0.000 0.445 18 L N -3.112 117.984 121.223 -0.212 0.000 1.989 18 L HA -0.425 3.840 4.340 -0.125 0.000 0.211 18 L C 1.089 177.841 176.870 -0.196 0.000 1.071 18 L CA 2.764 57.445 54.840 -0.264 0.000 0.749 18 L CB 0.028 41.798 42.059 -0.481 0.000 0.890 18 L HN 0.062 8.154 8.230 -0.231 0.000 0.431 19 H N -4.960 114.010 119.070 -0.165 0.000 2.768 19 H HA 0.179 4.650 4.556 -0.142 0.000 0.228 19 H C -0.994 174.265 175.328 -0.115 0.000 1.812 19 H CA -1.708 54.232 56.048 -0.180 0.000 1.273 19 H CB -1.995 27.569 29.762 -0.330 0.000 1.631 19 H HN -0.638 7.230 8.280 -0.686 0.000 0.526 20 D N -0.313 120.089 120.400 0.004 0.000 2.586 20 D HA 0.361 5.001 4.640 0.000 0.000 0.254 20 D C -1.210 175.087 176.300 -0.005 0.000 1.248 20 D CA -2.309 51.688 54.000 -0.006 0.000 0.843 20 D CB 1.127 41.914 40.800 -0.022 0.000 1.332 20 D HN -0.574 7.710 8.370 -0.006 0.082 0.523 21 P HA 0.181 4.688 4.420 -0.000 -0.087 0.242 21 P C -0.053 177.246 177.300 -0.003 0.000 1.197 21 P CA 0.519 63.619 63.100 -0.000 0.000 0.765 21 P CB 0.581 32.281 31.700 0.001 0.000 0.936 22 N N -1.915 116.783 118.700 -0.005 0.000 2.289 22 N HA -0.199 4.538 4.740 -0.004 0.000 0.184 22 N C 0.181 175.687 175.510 -0.006 0.000 1.016 22 N CA 1.776 54.822 53.050 -0.005 0.000 0.872 22 N CB 0.128 38.611 38.487 -0.006 0.000 0.973 22 N HN -0.560 7.887 8.380 -0.005 -0.070 0.433 23 L N -1.334 119.885 121.223 -0.007 0.000 2.350 23 L HA 0.172 4.658 4.340 -0.007 -0.150 0.275 23 L C -0.572 176.295 176.870 -0.005 0.000 1.099 23 L CA -0.668 54.167 54.840 -0.008 0.000 0.808 23 L CB -0.176 41.876 42.059 -0.011 0.000 1.149 23 L HN -0.587 7.610 8.230 -0.008 0.029 0.442 24 N N 2.679 121.376 118.700 -0.004 0.000 2.431 24 N HA 0.034 4.773 4.740 -0.002 0.000 0.289 24 N C 0.676 176.185 175.510 -0.002 0.000 1.277 24 N CA -1.149 51.900 53.050 -0.003 0.000 0.972 24 N CB 0.687 39.173 38.487 -0.002 0.000 1.143 24 N HN 0.145 8.855 8.380 -0.004 -0.332 0.578 25 E N -0.463 119.737 120.200 -0.001 0.000 2.021 25 E HA -0.459 3.891 4.350 0.000 0.000 0.200 25 E C 1.689 178.289 176.600 0.000 0.000 1.015 25 E CA 4.264 60.664 56.400 -0.000 0.000 0.824 25 E CB -0.167 29.534 29.700 0.001 0.000 0.762 25 E HN 0.391 8.750 8.360 -0.001 0.000 0.454 26 E N -1.095 119.105 120.200 0.000 0.000 2.038 26 E HA -0.389 3.962 4.350 0.002 0.000 0.195 26 E C 2.875 179.476 176.600 0.000 0.000 1.000 26 E CA 2.958 59.359 56.400 0.001 0.000 0.803 26 E CB -0.344 29.357 29.700 0.001 0.000 0.750 26 E HN -0.309 8.104 8.360 0.000 -0.053 0.448 27 Q N -1.233 118.566 119.800 -0.001 0.000 2.061 27 Q HA -0.354 3.984 4.340 -0.003 0.000 0.204 27 Q C 2.534 178.532 176.000 -0.004 0.000 0.984 27 Q CA 3.181 58.982 55.803 -0.003 0.000 0.846 27 Q CB -0.072 28.664 28.738 -0.005 0.000 0.902 27 Q HN 0.015 8.645 8.270 -0.002 -0.362 0.421 28 R N -0.544 119.953 120.500 -0.004 0.000 2.066 28 R HA -0.401 3.934 4.340 -0.009 0.000 0.232 28 R C 2.131 178.432 176.300 0.002 0.000 1.131 28 R CA 3.939 60.036 56.100 -0.005 0.000 0.955 28 R CB -0.115 30.181 30.300 -0.007 0.000 0.851 28 R HN 0.269 8.537 8.270 -0.003 0.000 0.432 29 N N -0.492 118.211 118.700 0.004 0.000 2.120 29 N HA -0.323 4.424 4.740 0.011 0.000 0.188 29 N C 2.047 177.566 175.510 0.015 0.000 1.024 29 N CA 3.506 56.562 53.050 0.009 0.000 0.852 29 N CB -0.002 38.489 38.487 0.006 0.000 1.003 29 N HN -0.011 8.370 8.380 0.002 0.000 0.424 30 A N 0.352 123.177 122.820 0.010 0.000 1.902 30 A HA -0.253 4.075 4.320 0.013 0.000 0.217 30 A C 2.017 179.607 177.584 0.011 0.000 1.181 30 A CA 3.246 55.289 52.037 0.010 0.000 0.623 30 A CB -0.670 18.333 19.000 0.004 0.000 0.818 30 A HN 0.290 8.443 8.150 0.006 0.000 0.443 31 K N -0.460 119.943 120.400 0.005 0.000 2.002 31 K HA -0.249 4.064 4.320 -0.012 0.000 0.209 31 K C 2.171 178.780 176.600 0.016 0.000 1.048 31 K CA 2.384 58.669 56.287 -0.003 0.000 0.930 31 K CB -0.505 31.987 32.500 -0.015 0.000 0.714 31 K HN -0.301 7.871 8.250 0.003 0.080 0.438 32 I N -0.954 119.646 120.570 0.051 0.000 2.151 32 I HA -0.562 3.737 4.170 0.215 0.000 0.243 32 I C 1.737 177.942 176.117 0.147 0.000 1.080 32 I CA 3.769 65.151 61.300 0.137 0.000 1.339 32 I CB -1.134 36.927 38.000 0.101 0.000 1.039 32 I HN 0.173 8.404 8.210 0.034 0.000 0.409 33 K N 0.261 120.707 120.400 0.077 0.000 2.032 33 K HA -0.459 3.908 4.320 0.079 0.000 0.209 33 K C 2.484 179.122 176.600 0.064 0.000 1.048 33 K CA 4.030 60.358 56.287 0.067 0.000 0.927 33 K CB -0.206 32.317 32.500 0.039 0.000 0.712 33 K HN 0.157 8.439 8.250 0.052 0.000 0.441 34 S N 0.347 116.067 115.700 0.035 0.000 2.356 34 S HA -0.292 4.188 4.470 0.016 0.000 0.223 34 S C 2.178 176.775 174.600 -0.005 0.000 1.032 34 S CA 4.179 62.386 58.200 0.011 0.000 1.005 34 S CB -0.270 62.925 63.200 -0.008 0.000 0.867 34 S HN -0.098 8.229 8.310 0.028 0.000 0.449 35 I N 2.192 122.740 120.570 -0.036 0.000 2.163 35 I HA -0.526 3.535 4.170 -0.182 0.000 0.243 35 I C 1.488 177.575 176.117 -0.051 0.000 1.085 35 I CA 4.568 65.771 61.300 -0.162 0.000 1.347 35 I CB -0.282 37.474 38.000 -0.407 0.000 1.044 35 I HN 0.196 8.396 8.210 -0.017 0.000 0.408 36 R N -0.562 120.049 120.500 0.184 0.000 2.092 36 R HA -0.322 4.264 4.340 0.410 0.000 0.231 36 R C 1.604 178.013 176.300 0.181 0.000 1.119 36 R CA 3.417 59.688 56.100 0.284 0.000 0.970 36 R CB -0.214 30.240 30.300 0.256 0.000 0.864 36 R HN 0.030 8.432 8.270 0.220 0.000 0.440 37 D N -1.698 118.766 120.400 0.107 0.000 2.097 37 D HA -0.207 4.485 4.640 0.087 0.000 0.195 37 D C 1.509 177.849 176.300 0.066 0.000 0.989 37 D CA 2.523 56.569 54.000 0.077 0.000 0.827 37 D CB 0.292 41.121 40.800 0.048 0.000 0.966 37 D HN -0.314 8.031 8.370 0.090 0.079 0.456 38 D N -1.214 119.208 120.400 0.037 0.000 2.084 38 D HA -0.177 4.474 4.640 0.020 0.000 0.194 38 D C 1.070 177.397 176.300 0.046 0.000 0.990 38 D CA 1.666 55.677 54.000 0.018 0.000 0.826 38 D CB 0.676 41.461 40.800 -0.025 0.000 0.971 38 D HN -0.333 8.051 8.370 0.023 0.000 0.453 39 c N 0.000 118.639 118.600 0.066 0.000 2.653 39 c HA 0.000 4.628 4.570 0.096 0.000 0.325 39 c CA 0.000 56.414 56.329 0.142 0.000 1.963 39 c CB 0.000 42.593 42.510 0.139 0.000 2.134 39 c HN 0.000 8.251 8.230 0.035 0.000 0.568