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 1du0_1_A DATA FIRST_RESID 7 DATA SEQUENCE AFSSEQLARL KREFNENRYL TERRRQQLSS ELGLNEAQIK IWFANKRAKI DATA SEQUENCE KKS 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.414 177.584 -0.283 0.000 1.274 7 A CA 0.000 51.863 52.037 -0.290 0.000 0.836 7 A CB 0.000 18.915 19.000 -0.142 0.000 0.831 8 F N 1.586 121.551 119.950 0.025 0.000 2.450 8 F HA 0.518 5.045 4.527 -0.000 0.000 0.339 8 F C 1.545 177.338 175.800 -0.012 0.000 1.146 8 F CA 0.710 58.709 58.000 -0.003 0.000 1.267 8 F CB 0.997 39.986 39.000 -0.019 0.000 1.178 8 F HN 0.603 nan 8.300 nan 0.000 0.585 9 S N 0.049 115.854 115.700 0.174 0.000 2.655 9 S HA 0.202 4.672 4.470 -0.000 0.000 0.265 9 S C 0.967 175.601 174.600 0.057 0.000 1.240 9 S CA -0.358 57.890 58.200 0.081 0.000 0.986 9 S CB 1.150 64.380 63.200 0.049 0.000 0.985 9 S HN 0.536 nan 8.310 nan 0.000 0.562 10 S N 0.141 115.859 115.700 0.031 0.000 2.402 10 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 10 S C 1.736 176.331 174.600 -0.008 0.000 1.021 10 S CA 1.200 59.409 58.200 0.014 0.000 0.974 10 S CB -0.513 62.694 63.200 0.011 0.000 0.800 10 S HN 0.843 nan 8.310 nan 0.000 0.484 11 E N 0.953 121.147 120.200 -0.010 0.000 2.112 11 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 11 E C 2.064 178.629 176.600 -0.059 0.000 0.979 11 E CA 0.659 57.042 56.400 -0.027 0.000 0.814 11 E CB 0.001 29.691 29.700 -0.016 0.000 0.762 11 E HN 0.549 nan 8.360 nan 0.000 0.460 12 Q N 0.188 119.953 119.800 -0.059 0.000 2.079 12 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 12 Q C 2.392 178.229 176.000 -0.272 0.000 0.974 12 Q CA 1.054 56.779 55.803 -0.131 0.000 0.840 12 Q CB 0.034 28.740 28.738 -0.053 0.000 0.898 12 Q HN 0.323 nan 8.270 nan 0.000 0.430 13 L N 0.060 121.159 121.223 -0.207 0.000 2.141 13 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 13 L C 2.393 179.139 176.870 -0.208 0.000 1.094 13 L CA 0.758 55.443 54.840 -0.259 0.000 0.763 13 L CB -0.433 41.593 42.059 -0.054 0.000 0.908 13 L HN 0.220 nan 8.230 nan 0.000 0.437 14 A N 0.117 122.861 122.820 -0.127 0.000 1.897 14 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 14 A C 2.339 179.859 177.584 -0.107 0.000 1.181 14 A CA 1.522 53.508 52.037 -0.085 0.000 0.620 14 A CB -0.361 18.610 19.000 -0.048 0.000 0.821 14 A HN 0.280 nan 8.150 nan 0.000 0.443 15 R N 0.059 120.476 120.500 -0.138 0.000 2.090 15 R HA 0.100 4.440 4.340 -0.000 0.000 0.228 15 R C 1.792 177.984 176.300 -0.180 0.000 1.110 15 R CA 1.321 57.346 56.100 -0.124 0.000 0.973 15 R CB -0.818 29.416 30.300 -0.109 0.000 0.869 15 R HN 0.483 nan 8.270 nan 0.000 0.440 16 L N 0.282 121.278 121.223 -0.379 0.000 2.046 16 L HA -0.135 4.204 4.340 -0.000 0.000 0.208 16 L C 2.312 178.931 176.870 -0.418 0.000 1.077 16 L CA 1.656 56.115 54.840 -0.634 0.000 0.747 16 L CB -0.353 40.779 42.059 -1.545 0.000 0.896 16 L HN 0.193 nan 8.230 nan 0.000 0.432 17 K N -0.304 119.944 120.400 -0.255 0.000 2.057 17 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 17 K C 2.236 178.885 176.600 0.080 0.000 1.049 17 K CA 1.241 57.545 56.287 0.029 0.000 0.931 17 K CB -0.185 32.331 32.500 0.026 0.000 0.714 17 K HN 0.167 nan 8.250 nan 0.000 0.440 18 R N 1.152 121.664 120.500 0.019 0.000 2.096 18 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 18 R C 1.839 178.184 176.300 0.075 0.000 1.127 18 R CA 1.389 57.513 56.100 0.040 0.000 0.968 18 R CB 0.132 30.438 30.300 0.009 0.000 0.861 18 R HN 0.116 nan 8.270 nan 0.000 0.440 19 E N -0.057 120.197 120.200 0.089 0.000 2.072 19 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 19 E C 1.683 178.430 176.600 0.245 0.000 0.982 19 E CA 0.941 57.443 56.400 0.169 0.000 0.803 19 E CB -0.411 29.431 29.700 0.237 0.000 0.755 19 E HN 0.330 nan 8.360 nan 0.000 0.453 20 F N 2.414 122.397 119.950 0.056 0.000 2.126 20 F HA -0.233 4.293 4.527 -0.000 0.000 0.299 20 F C 2.105 177.925 175.800 0.033 0.000 1.096 20 F CA 1.738 59.736 58.000 -0.003 0.000 1.255 20 F CB -0.187 38.718 39.000 -0.158 0.000 0.997 20 F HN 0.012 nan 8.300 nan 0.000 0.479 21 N N 0.063 118.877 118.700 0.190 0.000 2.149 21 N HA -0.197 4.542 4.740 -0.000 0.000 0.188 21 N C 1.769 177.283 175.510 0.006 0.000 1.019 21 N CA 1.680 54.787 53.050 0.096 0.000 0.857 21 N CB -0.140 38.412 38.487 0.108 0.000 0.997 21 N HN 0.272 nan 8.380 nan 0.000 0.426 22 E N -0.334 119.882 120.200 0.027 0.000 2.076 22 E HA 0.036 4.385 4.350 -0.000 0.000 0.190 22 E C -0.224 176.374 176.600 -0.003 0.000 0.979 22 E CA 0.844 57.255 56.400 0.017 0.000 0.807 22 E CB -0.100 29.623 29.700 0.040 0.000 0.761 22 E HN 0.468 nan 8.360 nan 0.000 0.454 23 N N -0.023 118.674 118.700 -0.004 0.000 2.571 23 N HA 0.103 4.843 4.740 -0.000 0.000 0.286 23 N C 0.251 175.720 175.510 -0.068 0.000 1.138 23 N CA -0.246 52.801 53.050 -0.005 0.000 0.859 23 N CB 1.479 40.000 38.487 0.057 0.000 1.414 23 N HN -0.030 nan 8.380 nan 0.000 0.529 24 R N 0.353 120.654 120.500 -0.332 0.000 2.339 24 R HA 0.058 4.398 4.340 -0.000 0.000 0.199 24 R C -0.596 175.469 176.300 -0.392 0.000 1.018 24 R CA 0.784 56.412 56.100 -0.786 0.000 1.036 24 R CB -0.213 29.416 30.300 -1.118 0.000 0.899 24 R HN 0.391 nan 8.270 nan 0.000 0.473 25 Y N 0.870 121.198 120.300 0.046 0.000 2.376 25 Y HA 0.370 4.919 4.550 -0.001 0.000 0.340 25 Y C -0.067 175.782 175.900 -0.085 0.000 0.965 25 Y CA -1.202 56.919 58.100 0.034 0.000 1.078 25 Y CB 1.830 40.286 38.460 -0.006 0.000 1.193 25 Y HN -0.124 nan 8.280 nan 0.000 0.452 26 L N 3.967 125.124 121.223 -0.111 0.000 2.367 26 L HA 0.288 4.628 4.340 -0.000 0.000 0.275 26 L C 0.555 177.363 176.870 -0.103 0.000 1.129 26 L CA -0.205 54.457 54.840 -0.295 0.000 0.839 26 L CB 0.740 42.517 42.059 -0.470 0.000 1.133 26 L HN 0.750 nan 8.230 nan 0.000 0.453 27 T N -1.591 112.905 114.554 -0.096 0.000 2.927 27 T HA 0.158 4.507 4.350 -0.000 0.000 0.281 27 T C 0.822 175.484 174.700 -0.063 0.000 0.998 27 T CA -0.768 61.301 62.100 -0.051 0.000 1.019 27 T CB 1.748 70.597 68.868 -0.033 0.000 1.061 27 T HN 0.716 nan 8.240 nan 0.000 0.518 28 E N 0.665 120.840 120.200 -0.041 0.000 2.058 28 E HA -0.227 4.122 4.350 -0.000 0.000 0.194 28 E C 2.203 178.782 176.600 -0.035 0.000 0.997 28 E CA 0.922 57.300 56.400 -0.035 0.000 0.801 28 E CB -0.046 29.641 29.700 -0.022 0.000 0.746 28 E HN 0.667 nan 8.360 nan 0.000 0.450 29 R N -0.071 120.412 120.500 -0.030 0.000 2.096 29 R HA -0.123 4.216 4.340 -0.000 0.000 0.235 29 R C 2.487 178.769 176.300 -0.030 0.000 1.127 29 R CA 1.402 57.487 56.100 -0.024 0.000 0.968 29 R CB -0.052 30.238 30.300 -0.017 0.000 0.861 29 R HN -0.024 nan 8.270 nan 0.000 0.440 30 R N 0.590 121.064 120.500 -0.043 0.000 2.090 30 R HA -0.035 4.305 4.340 -0.000 0.000 0.228 30 R C 2.116 178.375 176.300 -0.068 0.000 1.110 30 R CA 1.399 57.469 56.100 -0.049 0.000 0.973 30 R CB -0.317 29.948 30.300 -0.058 0.000 0.869 30 R HN 0.095 nan 8.270 nan 0.000 0.440 31 R N -0.045 120.399 120.500 -0.093 0.000 2.092 31 R HA -0.103 4.236 4.340 -0.000 0.000 0.231 31 R C 1.909 178.185 176.300 -0.040 0.000 1.119 31 R CA 1.658 57.704 56.100 -0.090 0.000 0.970 31 R CB -0.011 30.235 30.300 -0.091 0.000 0.864 31 R HN 0.368 nan 8.270 nan 0.000 0.440 32 Q N -0.091 119.691 119.800 -0.031 0.000 2.046 32 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 32 Q C 2.229 178.222 176.000 -0.012 0.000 0.975 32 Q CA 1.557 57.350 55.803 -0.016 0.000 0.836 32 Q CB -0.025 28.704 28.738 -0.013 0.000 0.896 32 Q HN 0.488 nan 8.270 nan 0.000 0.428 33 Q N 0.575 120.366 119.800 -0.015 0.000 2.030 33 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 33 Q C 2.259 178.252 176.000 -0.012 0.000 0.986 33 Q CA 1.218 57.015 55.803 -0.011 0.000 0.843 33 Q CB -0.203 28.529 28.738 -0.010 0.000 0.904 33 Q HN 0.352 nan 8.270 nan 0.000 0.420 34 L N 0.307 121.521 121.223 -0.015 0.000 2.042 34 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 34 L C 2.717 179.577 176.870 -0.017 0.000 1.076 34 L CA 1.248 56.077 54.840 -0.018 0.000 0.749 34 L CB -0.605 41.447 42.059 -0.013 0.000 0.893 34 L HN 0.263 nan 8.230 nan 0.000 0.432 35 S N -1.098 114.598 115.700 -0.007 0.000 2.368 35 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 35 S C 2.263 176.867 174.600 0.007 0.000 1.030 35 S CA 1.882 60.086 58.200 0.007 0.000 0.999 35 S CB -0.145 63.063 63.200 0.013 0.000 0.844 35 S HN 0.400 nan 8.310 nan 0.000 0.459 36 S N 0.736 116.436 115.700 0.001 0.000 2.335 36 S HA -0.084 4.386 4.470 -0.000 0.000 0.216 36 S C 1.816 176.416 174.600 -0.000 0.000 1.032 36 S CA 1.609 59.810 58.200 0.002 0.000 1.000 36 S CB -0.605 62.595 63.200 -0.001 0.000 0.928 36 S HN 0.726 nan 8.310 nan 0.000 0.434 37 E N 0.505 120.701 120.200 -0.006 0.000 2.153 37 E HA -0.064 4.285 4.350 -0.000 0.000 0.194 37 E C 1.850 178.443 176.600 -0.011 0.000 0.988 37 E CA 1.046 57.440 56.400 -0.009 0.000 0.811 37 E CB -0.145 29.547 29.700 -0.013 0.000 0.746 37 E HN 0.465 nan 8.360 nan 0.000 0.466 38 L N -0.656 120.558 121.223 -0.015 0.000 2.529 38 L HA 0.190 4.530 4.340 -0.000 0.000 0.223 38 L C 1.068 177.944 176.870 0.010 0.000 1.113 38 L CA 0.203 55.034 54.840 -0.016 0.000 0.861 38 L CB 0.012 42.042 42.059 -0.047 0.000 1.012 38 L HN 0.239 nan 8.230 nan 0.000 0.461 39 G N 1.604 110.412 108.800 0.014 0.000 2.298 39 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.287 39 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.287 39 G C -0.343 174.584 174.900 0.045 0.000 1.075 39 G CA 0.088 45.203 45.100 0.025 0.000 0.960 39 G HN 0.232 nan 8.290 nan 0.000 0.502 40 L N -0.759 120.495 121.223 0.052 0.000 2.327 40 L HA 0.539 4.878 4.340 -0.000 0.000 0.258 40 L C 0.017 176.930 176.870 0.072 0.000 1.024 40 L CA -1.480 53.413 54.840 0.088 0.000 0.825 40 L CB 1.515 43.655 42.059 0.135 0.000 1.386 40 L HN 0.035 nan 8.230 nan 0.000 0.417 41 N N 0.766 119.518 118.700 0.087 0.000 2.529 41 N HA 0.088 4.828 4.740 -0.000 0.000 0.278 41 N C 0.485 176.041 175.510 0.077 0.000 1.146 41 N CA -0.171 52.920 53.050 0.069 0.000 0.980 41 N CB 1.424 39.951 38.487 0.067 0.000 1.124 41 N HN 0.622 nan 8.380 nan 0.000 0.458 42 E N 1.139 121.372 120.200 0.054 0.000 2.219 42 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 42 E C 1.365 178.007 176.600 0.070 0.000 0.998 42 E CA 1.213 57.642 56.400 0.048 0.000 0.818 42 E CB 0.033 29.749 29.700 0.026 0.000 0.741 42 E HN 0.666 nan 8.360 nan 0.000 0.477 43 A N 1.045 123.913 122.820 0.079 0.000 1.969 43 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 43 A C 1.999 179.668 177.584 0.143 0.000 1.169 43 A CA 1.134 53.227 52.037 0.094 0.000 0.635 43 A CB -0.212 18.835 19.000 0.078 0.000 0.810 43 A HN 0.178 nan 8.150 nan 0.000 0.445 44 Q N -0.612 119.292 119.800 0.172 0.000 2.123 44 Q HA -0.052 4.288 4.340 -0.000 0.000 0.199 44 Q C 1.880 178.049 176.000 0.283 0.000 0.966 44 Q CA 0.958 56.926 55.803 0.275 0.000 0.845 44 Q CB -0.175 28.768 28.738 0.342 0.000 0.907 44 Q HN 0.581 nan 8.270 nan 0.000 0.439 45 I N 1.230 121.915 120.570 0.191 0.000 2.252 45 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 45 I C 2.015 178.317 176.117 0.308 0.000 1.102 45 I CA 1.496 62.916 61.300 0.200 0.000 1.385 45 I CB -0.894 37.157 38.000 0.085 0.000 1.064 45 I HN 0.178 nan 8.210 nan 0.000 0.414 46 K N 0.479 120.992 120.400 0.187 0.000 2.009 46 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 46 K C 2.042 178.787 176.600 0.242 0.000 1.049 46 K CA 1.244 57.631 56.287 0.167 0.000 0.929 46 K CB -0.090 32.473 32.500 0.104 0.000 0.714 46 K HN 0.145 nan 8.250 nan 0.000 0.440 47 I N -0.320 120.387 120.570 0.228 0.000 2.394 47 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 47 I C 2.088 178.336 176.117 0.219 0.000 1.136 47 I CA 1.085 62.505 61.300 0.199 0.000 1.425 47 I CB -1.040 37.069 38.000 0.182 0.000 1.079 47 I HN 0.375 nan 8.210 nan 0.000 0.425 48 W N 1.224 122.606 121.300 0.137 0.000 2.379 48 W HA -0.223 4.437 4.660 0.000 0.000 0.307 48 W C 2.463 178.995 176.519 0.022 0.000 1.200 48 W CA 1.439 58.807 57.345 0.039 0.000 1.297 48 W CB -0.661 28.733 29.460 -0.110 0.000 1.140 48 W HN -0.045 nan 8.180 nan 0.000 0.507 49 F N 0.477 120.574 119.950 0.245 0.000 2.171 49 F HA -0.205 4.322 4.527 0.000 0.000 0.300 49 F C 2.554 178.335 175.800 -0.032 0.000 1.090 49 F CA 1.918 60.009 58.000 0.153 0.000 1.293 49 F CB -0.992 38.170 39.000 0.270 0.000 1.013 49 F HN -0.015 nan 8.300 nan 0.000 0.486 50 A N 0.027 122.950 122.820 0.172 0.000 1.898 50 A HA -0.175 4.144 4.320 -0.000 0.000 0.216 50 A C 2.050 179.605 177.584 -0.049 0.000 1.181 50 A CA 1.780 53.862 52.037 0.075 0.000 0.620 50 A CB -0.671 18.386 19.000 0.094 0.000 0.819 50 A HN 0.316 nan 8.150 nan 0.000 0.442 51 N N -0.138 118.481 118.700 -0.135 0.000 2.142 51 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 51 N C 1.700 176.990 175.510 -0.367 0.000 1.023 51 N CA 1.612 54.531 53.050 -0.218 0.000 0.852 51 N CB -0.286 38.058 38.487 -0.238 0.000 0.998 51 N HN 0.464 nan 8.380 nan 0.000 0.424 52 K N 1.729 121.746 120.400 -0.637 0.000 2.032 52 K HA 0.009 4.329 4.320 -0.000 0.000 0.209 52 K C 1.928 178.227 176.600 -0.502 0.000 1.048 52 K CA 1.241 56.993 56.287 -0.891 0.000 0.927 52 K CB -0.119 31.377 32.500 -1.673 0.000 0.712 52 K HN 0.078 nan 8.250 nan 0.000 0.441 53 R N -0.430 119.950 120.500 -0.200 0.000 2.096 53 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 53 R C 2.264 178.538 176.300 -0.043 0.000 1.127 53 R CA 1.210 57.318 56.100 0.012 0.000 0.968 53 R CB -0.399 29.922 30.300 0.035 0.000 0.861 53 R HN 0.295 nan 8.270 nan 0.000 0.440 54 A N 1.107 123.877 122.820 -0.084 0.000 1.929 54 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 54 A C 2.027 179.559 177.584 -0.088 0.000 1.176 54 A CA 1.305 53.303 52.037 -0.064 0.000 0.628 54 A CB -0.171 18.793 19.000 -0.060 0.000 0.816 54 A HN 0.060 nan 8.150 nan 0.000 0.444 55 K N 0.093 120.403 120.400 -0.151 0.000 2.025 55 K HA -0.021 4.298 4.320 -0.000 0.000 0.207 55 K C 1.544 178.074 176.600 -0.117 0.000 1.049 55 K CA 1.308 57.505 56.287 -0.151 0.000 0.933 55 K CB -0.379 31.984 32.500 -0.228 0.000 0.714 55 K HN 0.293 nan 8.250 nan 0.000 0.438 56 I N 1.466 121.959 120.570 -0.127 0.000 2.423 56 I HA -0.209 3.961 4.170 -0.000 0.000 0.254 56 I C 2.019 178.123 176.117 -0.021 0.000 1.151 56 I CA 1.350 62.613 61.300 -0.061 0.000 1.421 56 I CB -0.943 37.059 38.000 0.003 0.000 1.079 56 I HN 0.269 nan 8.210 nan 0.000 0.431 57 K N 1.281 121.668 120.400 -0.021 0.000 2.366 57 K HA -0.074 4.246 4.320 -0.000 0.000 0.198 57 K C 1.496 178.089 176.600 -0.012 0.000 1.044 57 K CA 0.804 57.088 56.287 -0.005 0.000 0.973 57 K CB 0.144 32.645 32.500 0.002 0.000 0.767 57 K HN 0.174 nan 8.250 nan 0.000 0.475 58 K N 0.334 120.717 120.400 -0.027 0.000 2.410 58 K HA 0.141 4.461 4.320 -0.000 0.000 0.200 58 K C -0.143 176.443 176.600 -0.023 0.000 1.023 58 K CA -0.297 55.975 56.287 -0.025 0.000 1.149 58 K CB 0.863 33.342 32.500 -0.035 0.000 0.859 58 K HN -0.019 nan 8.250 nan 0.000 0.514 59 S N 0.000 115.688 115.700 -0.020 0.000 0.000 59 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 59 S CA 0.000 58.190 58.200 -0.016 0.000 0.000 59 S CB 0.000 63.192 63.200 -0.013 0.000 0.000 59 S HN 0.000 nan 8.310 nan 0.000 0.000