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 1yi2_1_U DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.281 176.300 -0.032 0.000 0.893 4 R CA 0.000 56.065 56.100 -0.058 0.000 0.921 4 R CB 0.000 30.247 30.300 -0.089 0.000 0.687 5 E N 0.781 120.952 120.200 -0.048 0.000 2.234 5 E HA 0.225 4.575 4.350 -0.000 0.000 0.266 5 E C -1.069 175.534 176.600 0.004 0.000 0.877 5 E CA -0.629 55.762 56.400 -0.014 0.000 0.758 5 E CB 1.920 31.606 29.700 -0.025 0.000 1.170 5 E HN 0.567 nan 8.360 nan 0.000 0.415 6 C N 5.151 124.481 119.300 0.051 0.000 2.601 6 C HA 0.029 4.489 4.460 -0.000 0.000 0.405 6 C C 0.961 175.977 174.990 0.044 0.000 1.441 6 C CA -0.282 58.787 59.018 0.086 0.000 1.555 6 C CB -0.897 26.939 27.740 0.159 0.000 2.450 6 C HN 0.731 nan 8.230 nan 0.000 0.614 7 D N 3.129 123.528 120.400 -0.001 0.000 2.403 7 D HA -0.071 4.569 4.640 -0.000 0.000 0.227 7 D C 0.846 177.146 176.300 0.001 0.000 0.995 7 D CA 1.197 55.178 54.000 -0.031 0.000 0.928 7 D CB 0.033 40.799 40.800 -0.058 0.000 0.887 7 D HN 0.901 nan 8.370 nan 0.000 0.529 8 Y N 0.154 120.411 120.300 -0.071 0.000 2.488 8 Y HA -0.042 4.508 4.550 -0.000 0.000 0.262 8 Y C 2.464 178.353 175.900 -0.017 0.000 1.108 8 Y CA 0.787 58.887 58.100 0.000 0.000 1.299 8 Y CB -0.483 38.071 38.460 0.157 0.000 1.231 8 Y HN 0.129 nan 8.280 nan 0.000 0.507 9 C N -0.407 118.971 119.300 0.129 0.000 2.467 9 C HA 0.493 4.953 4.460 -0.000 0.000 0.279 9 C C 2.035 176.990 174.990 -0.059 0.000 1.347 9 C CA 0.741 59.733 59.018 -0.044 0.000 1.748 9 C CB -0.313 27.505 27.740 0.130 0.000 1.977 9 C HN 0.974 nan 8.230 nan 0.000 0.501 10 G N 0.590 109.393 108.800 0.006 0.000 2.213 10 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.226 10 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.226 10 G C 0.280 175.191 174.900 0.018 0.000 0.992 10 G CA 0.706 45.799 45.100 -0.011 0.000 0.632 10 G HN 1.117 nan 8.290 nan 0.000 0.511 11 T N -0.330 114.257 114.554 0.054 0.000 2.748 11 T HA 0.471 4.821 4.350 -0.000 0.000 0.304 11 T C -0.159 174.574 174.700 0.055 0.000 1.041 11 T CA 0.111 62.248 62.100 0.061 0.000 1.033 11 T CB 1.342 70.267 68.868 0.095 0.000 0.995 11 T HN 0.092 nan 8.240 nan 0.000 0.536 12 D N 0.771 121.199 120.400 0.046 0.000 2.308 12 D HA 0.260 4.900 4.640 -0.000 0.000 0.251 12 D C 0.154 176.485 176.300 0.053 0.000 1.127 12 D CA -0.125 53.897 54.000 0.038 0.000 0.876 12 D CB 0.799 41.615 40.800 0.027 0.000 1.176 12 D HN 0.489 nan 8.370 nan 0.000 0.446 13 I N 2.266 122.868 120.570 0.053 0.000 2.363 13 I HA -0.044 4.126 4.170 -0.000 0.000 0.292 13 I C 0.878 177.028 176.117 0.055 0.000 1.075 13 I CA -0.422 60.920 61.300 0.069 0.000 1.333 13 I CB 0.385 38.435 38.000 0.085 0.000 1.415 13 I HN 0.239 nan 8.210 nan 0.000 0.502 14 E N 10.990 131.223 120.200 0.055 0.000 2.585 14 E HA 0.015 4.365 4.350 -0.000 0.000 0.252 14 E C -2.110 174.516 176.600 0.044 0.000 0.981 14 E CA -1.090 55.336 56.400 0.044 0.000 0.943 14 E CB 0.343 30.068 29.700 0.042 0.000 0.923 14 E HN 0.232 nan 8.360 nan 0.000 0.486 15 P HA 0.032 nan 4.420 nan 0.000 0.265 15 P C 0.431 177.753 177.300 0.036 0.000 1.187 15 P CA 0.988 64.109 63.100 0.035 0.000 0.766 15 P CB 0.631 32.347 31.700 0.026 0.000 0.820 16 G N 0.949 109.773 108.800 0.040 0.000 2.182 16 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.248 16 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.248 16 G C 0.000 174.925 174.900 0.041 0.000 1.042 16 G CA 0.214 45.336 45.100 0.037 0.000 0.775 16 G HN 0.769 nan 8.290 nan 0.000 0.501 17 T N -1.309 113.277 114.554 0.053 0.000 2.816 17 T HA 0.903 5.253 4.350 -0.000 0.000 0.299 17 T C 0.514 175.262 174.700 0.080 0.000 1.230 17 T CA 0.820 62.955 62.100 0.058 0.000 1.007 17 T CB 1.828 70.730 68.868 0.056 0.000 1.289 17 T HN 2.162 nan 8.240 nan 0.000 0.508 18 G N 0.828 109.679 108.800 0.085 0.000 2.781 18 G HA2 0.085 4.045 3.960 -0.000 0.000 0.683 18 G HA3 0.085 4.045 3.960 -0.000 0.000 0.683 18 G C -0.666 174.303 174.900 0.115 0.000 1.390 18 G CA -0.420 44.750 45.100 0.117 0.000 0.850 18 G HN 0.890 nan 8.290 nan 0.000 0.557 19 T N 0.818 115.465 114.554 0.153 0.000 2.907 19 T HA 0.699 5.049 4.350 -0.000 0.000 0.292 19 T C 0.085 174.886 174.700 0.169 0.000 1.043 19 T CA -0.375 61.809 62.100 0.139 0.000 1.003 19 T CB 1.805 70.742 68.868 0.115 0.000 1.084 19 T HN 0.829 nan 8.240 nan 0.000 0.483 20 M N 3.479 123.122 119.600 0.072 0.000 2.134 20 M HA 0.550 5.030 4.480 -0.000 0.000 0.310 20 M C -1.800 174.549 176.300 0.083 0.000 0.966 20 M CA -0.908 54.350 55.300 -0.070 0.000 0.922 20 M CB 0.819 33.224 32.600 -0.326 0.000 1.537 20 M HN 0.646 nan 8.290 nan 0.000 0.424 21 F N 6.161 126.123 119.950 0.020 0.000 2.405 21 F HA 0.494 5.021 4.527 -0.000 0.000 0.355 21 F C -1.147 174.609 175.800 -0.073 0.000 1.121 21 F CA -0.561 57.438 58.000 -0.001 0.000 1.112 21 F CB 0.897 39.959 39.000 0.102 0.000 1.126 21 F HN 0.259 nan 8.300 nan 0.000 0.481 22 V N 7.237 126.743 119.914 -0.681 0.000 2.368 22 V HA 0.158 4.278 4.120 -0.000 0.000 0.266 22 V C 0.594 176.156 176.094 -0.888 0.000 1.045 22 V CA -0.634 61.339 62.300 -0.544 0.000 0.899 22 V CB -0.027 31.624 31.823 -0.287 0.000 1.006 22 V HN 0.681 nan 8.190 nan 0.000 0.470 23 H N 3.249 121.967 119.070 -0.587 0.000 2.730 23 H HA 0.082 4.638 4.556 -0.000 0.000 0.376 23 H C 1.166 176.364 175.328 -0.217 0.000 1.299 23 H CA 0.100 55.917 56.048 -0.385 0.000 1.447 23 H CB 1.358 31.062 29.762 -0.096 0.000 1.493 23 H HN 0.548 nan 8.280 nan 0.000 0.619 24 K N 0.619 121.040 120.400 0.035 0.000 2.044 24 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 24 K C 1.202 177.812 176.600 0.017 0.000 1.049 24 K CA 2.204 58.503 56.287 0.019 0.000 0.927 24 K CB -0.135 32.399 32.500 0.056 0.000 0.713 24 K HN 0.641 nan 8.250 nan 0.000 0.443 25 D N -1.860 118.563 120.400 0.037 0.000 2.371 25 D HA -0.018 4.622 4.640 -0.000 0.000 0.221 25 D C 1.158 177.459 176.300 0.001 0.000 0.986 25 D CA 1.131 55.139 54.000 0.014 0.000 0.899 25 D CB 0.289 41.093 40.800 0.008 0.000 0.902 25 D HN 0.501 nan 8.370 nan 0.000 0.530 26 G N -0.630 108.171 108.800 0.002 0.000 2.253 26 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.209 26 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.209 26 G C 0.562 175.462 174.900 0.000 0.000 0.997 26 G CA 0.132 45.225 45.100 -0.011 0.000 0.640 26 G HN 0.772 nan 8.290 nan 0.000 0.496 27 A N 0.167 122.991 122.820 0.008 0.000 2.547 27 A HA 0.547 4.867 4.320 -0.000 0.000 0.233 27 A C 0.546 178.196 177.584 0.110 0.000 1.067 27 A CA 1.765 53.797 52.037 -0.008 0.000 0.763 27 A CB 0.227 19.110 19.000 -0.195 0.000 1.007 27 A HN 0.871 nan 8.150 nan 0.000 0.506 28 T N 1.626 116.241 114.554 0.101 0.000 2.841 28 T HA 0.576 4.926 4.350 -0.000 0.000 0.285 28 T C -0.608 174.181 174.700 0.147 0.000 0.991 28 T CA -0.162 62.004 62.100 0.110 0.000 0.966 28 T CB 1.323 70.225 68.868 0.057 0.000 0.962 28 T HN 0.638 nan 8.240 nan 0.000 0.438 29 T N 3.511 118.146 114.554 0.135 0.000 2.847 29 T HA 0.355 4.705 4.350 -0.000 0.000 0.291 29 T C -0.766 173.827 174.700 -0.179 0.000 0.998 29 T CA -0.664 61.456 62.100 0.032 0.000 0.967 29 T CB 0.336 69.274 68.868 0.116 0.000 0.954 29 T HN 0.482 nan 8.240 nan 0.000 0.441 30 H N 2.078 121.046 119.070 -0.169 0.000 2.562 30 H HA 0.513 5.069 4.556 -0.000 0.000 0.314 30 H C -0.591 174.614 175.328 -0.206 0.000 1.079 30 H CA -0.295 55.701 56.048 -0.086 0.000 1.349 30 H CB 0.282 30.034 29.762 -0.016 0.000 1.432 30 H HN 0.464 nan 8.280 nan 0.000 0.479 31 F N 0.694 120.747 119.950 0.171 0.000 2.507 31 F HA 0.205 4.732 4.527 -0.000 0.000 0.327 31 F C 1.118 176.989 175.800 0.119 0.000 1.068 31 F CA -0.864 57.215 58.000 0.131 0.000 0.965 31 F CB 1.245 40.277 39.000 0.053 0.000 1.192 31 F HN 0.694 nan 8.300 nan 0.000 0.476 32 C N -1.381 118.109 119.300 0.317 0.000 2.780 32 C HA 0.533 4.993 4.460 -0.000 0.000 0.267 32 C C 0.548 175.637 174.990 0.165 0.000 1.266 32 C CA 0.237 59.380 59.018 0.208 0.000 1.709 32 C CB -1.576 26.272 27.740 0.181 0.000 1.975 32 C HN 0.753 nan 8.230 nan 0.000 0.582 33 S N -0.194 115.608 115.700 0.170 0.000 2.655 33 S HA 0.436 4.906 4.470 -0.000 0.000 0.266 33 S C 0.434 175.028 174.600 -0.010 0.000 1.149 33 S CA 0.410 58.655 58.200 0.075 0.000 0.818 33 S CB 0.622 63.864 63.200 0.069 0.000 1.130 33 S HN 0.763 nan 8.310 nan 0.000 0.476 34 S N 0.848 116.511 115.700 -0.062 0.000 2.387 34 S HA -0.069 4.401 4.470 -0.000 0.000 0.226 34 S C 1.733 176.243 174.600 -0.151 0.000 1.026 34 S CA 1.083 59.199 58.200 -0.140 0.000 0.972 34 S CB -0.815 62.317 63.200 -0.113 0.000 0.814 34 S HN 0.808 nan 8.310 nan 0.000 0.477 35 K N 0.643 120.990 120.400 -0.088 0.000 2.059 35 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 35 K C 2.115 178.696 176.600 -0.032 0.000 1.050 35 K CA 2.018 58.257 56.287 -0.080 0.000 0.927 35 K CB -0.648 31.794 32.500 -0.098 0.000 0.714 35 K HN 0.529 nan 8.250 nan 0.000 0.447 36 C N 0.935 120.250 119.300 0.025 0.000 2.489 36 C HA -0.020 4.440 4.460 -0.000 0.000 0.279 36 C C 2.315 177.020 174.990 -0.475 0.000 1.266 36 C CA 0.752 59.729 59.018 -0.068 0.000 1.707 36 C CB -0.806 27.086 27.740 0.254 0.000 2.059 36 C HN 0.589 nan 8.230 nan 0.000 0.481 37 E N 1.158 121.000 120.200 -0.597 0.000 2.086 37 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 37 E C 1.797 178.028 176.600 -0.616 0.000 1.012 37 E CA 1.411 57.148 56.400 -1.105 0.000 0.812 37 E CB -0.280 28.817 29.700 -1.005 0.000 0.743 37 E HN 0.624 nan 8.360 nan 0.000 0.453 38 N N 0.638 119.107 118.700 -0.384 0.000 2.171 38 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 38 N C 1.504 176.915 175.510 -0.166 0.000 1.021 38 N CA 0.980 53.884 53.050 -0.243 0.000 0.854 38 N CB -0.361 38.025 38.487 -0.169 0.000 0.994 38 N HN 0.147 nan 8.380 nan 0.000 0.426 39 N N 1.114 119.735 118.700 -0.133 0.000 2.166 39 N HA -0.043 4.697 4.740 -0.000 0.000 0.186 39 N C 1.741 177.248 175.510 -0.006 0.000 1.019 39 N CA 1.213 54.272 53.050 0.015 0.000 0.856 39 N CB -0.171 38.460 38.487 0.239 0.000 0.993 39 N HN 0.225 nan 8.380 nan 0.000 0.426 40 A N 1.013 123.691 122.820 -0.236 0.000 1.858 40 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 40 A C 1.680 179.258 177.584 -0.011 0.000 1.190 40 A CA 1.642 53.645 52.037 -0.057 0.000 0.617 40 A CB -0.579 18.355 19.000 -0.110 0.000 0.827 40 A HN 0.166 nan 8.150 nan 0.000 0.443 41 D N -0.034 120.292 120.400 -0.122 0.000 2.221 41 D HA -0.109 4.531 4.640 -0.000 0.000 0.204 41 D C 1.626 177.902 176.300 -0.039 0.000 0.982 41 D CA 0.844 54.782 54.000 -0.104 0.000 0.857 41 D CB -0.234 40.462 40.800 -0.172 0.000 0.934 41 D HN 0.455 nan 8.370 nan 0.000 0.475 42 L N -0.360 120.853 121.223 -0.016 0.000 2.622 42 L HA 0.038 4.378 4.340 -0.000 0.000 0.233 42 L C 1.584 178.480 176.870 0.043 0.000 1.156 42 L CA 0.490 55.339 54.840 0.014 0.000 0.866 42 L CB -0.225 41.852 42.059 0.030 0.000 0.980 42 L HN 0.117 nan 8.230 nan 0.000 0.448 43 G N 0.391 109.227 108.800 0.061 0.000 2.159 43 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.256 43 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.256 43 G C 0.365 175.328 174.900 0.105 0.000 0.977 43 G CA -0.113 45.035 45.100 0.080 0.000 0.652 43 G HN 0.358 nan 8.290 nan 0.000 0.531 44 R N 0.451 121.034 120.500 0.139 0.000 2.560 44 R HA 0.527 4.867 4.340 -0.000 0.000 0.270 44 R C 0.008 176.428 176.300 0.201 0.000 1.074 44 R CA -0.107 56.089 56.100 0.159 0.000 1.140 44 R CB 0.627 31.044 30.300 0.195 0.000 1.073 44 R HN 0.454 nan 8.270 nan 0.000 0.527 45 E N 0.804 121.061 120.200 0.095 0.000 2.176 45 E HA 0.198 4.548 4.350 -0.000 0.000 0.267 45 E C 0.208 176.706 176.600 -0.170 0.000 0.893 45 E CA -0.427 55.968 56.400 -0.009 0.000 0.761 45 E CB 1.861 31.546 29.700 -0.026 0.000 1.133 45 E HN 0.706 nan 8.360 nan 0.000 0.409 46 A N 4.025 126.549 122.820 -0.492 0.000 2.009 46 A HA -0.305 4.015 4.320 -0.000 0.000 0.222 46 A C 1.860 179.202 177.584 -0.402 0.000 1.175 46 A CA 1.626 53.261 52.037 -0.669 0.000 0.651 46 A CB -0.443 17.981 19.000 -0.961 0.000 0.815 46 A HN 0.607 nan 8.150 nan 0.000 0.459 47 R N -0.439 119.898 120.500 -0.272 0.000 2.152 47 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 47 R C 0.797 177.006 176.300 -0.151 0.000 1.117 47 R CA 1.269 57.256 56.100 -0.189 0.000 0.981 47 R CB -0.398 29.823 30.300 -0.131 0.000 0.870 47 R HN 0.580 nan 8.270 nan 0.000 0.451 48 N N 0.595 119.216 118.700 -0.131 0.000 2.353 48 N HA 0.068 4.808 4.740 -0.000 0.000 0.185 48 N C 0.148 175.607 175.510 -0.085 0.000 1.098 48 N CA 0.367 53.369 53.050 -0.080 0.000 0.872 48 N CB 0.546 39.012 38.487 -0.034 0.000 0.970 48 N HN 0.149 nan 8.380 nan 0.000 0.467 49 L N 1.419 122.532 121.223 -0.182 0.000 2.255 49 L HA 0.249 4.589 4.340 -0.000 0.000 0.289 49 L C 1.315 177.968 176.870 -0.362 0.000 1.046 49 L CA -0.266 54.425 54.840 -0.247 0.000 0.816 49 L CB 1.415 43.215 42.059 -0.433 0.000 1.197 49 L HN -0.087 nan 8.230 nan 0.000 0.427 50 E N 3.668 123.790 120.200 -0.130 0.000 2.160 50 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 50 E C 1.528 178.099 176.600 -0.048 0.000 0.991 50 E CA 1.672 58.035 56.400 -0.062 0.000 0.810 50 E CB 0.066 29.796 29.700 0.050 0.000 0.742 50 E HN 0.792 nan 8.360 nan 0.000 0.466 51 W N 0.881 122.195 121.300 0.023 0.000 2.595 51 W HA 0.062 4.722 4.660 -0.000 0.000 0.257 51 W C 0.207 176.744 176.519 0.029 0.000 1.267 51 W CA 0.241 57.602 57.345 0.027 0.000 1.300 51 W CB -1.035 28.447 29.460 0.036 0.000 1.120 51 W HN -0.264 nan 8.180 nan 0.000 0.618 52 T N 3.318 117.493 114.554 -0.633 0.000 2.870 52 T HA -0.037 4.313 4.350 -0.000 0.000 0.300 52 T C 0.801 175.365 174.700 -0.227 0.000 0.989 52 T CA 0.161 61.936 62.100 -0.542 0.000 1.139 52 T CB 1.215 69.629 68.868 -0.757 0.000 0.920 52 T HN -0.095 nan 8.240 nan 0.000 0.537 53 D N 2.562 122.894 120.400 -0.115 0.000 2.133 53 D HA -0.100 4.540 4.640 -0.000 0.000 0.195 53 D C 2.161 178.400 176.300 -0.102 0.000 0.997 53 D CA 1.382 55.342 54.000 -0.066 0.000 0.840 53 D CB -0.253 40.532 40.800 -0.024 0.000 0.947 53 D HN 0.524 nan 8.370 nan 0.000 0.452 54 T N 0.627 115.092 114.554 -0.149 0.000 2.544 54 T HA -0.261 4.089 4.350 -0.000 0.000 0.264 54 T C 1.960 176.573 174.700 -0.146 0.000 1.096 54 T CA 2.357 64.364 62.100 -0.156 0.000 1.181 54 T CB -0.642 68.093 68.868 -0.222 0.000 0.864 54 T HN 0.246 nan 8.240 nan 0.000 0.415 55 A N 2.054 124.761 122.820 -0.189 0.000 1.903 55 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 55 A C 1.632 179.155 177.584 -0.101 0.000 1.191 55 A CA 1.384 53.330 52.037 -0.153 0.000 0.638 55 A CB -0.564 18.322 19.000 -0.191 0.000 0.823 55 A HN 0.476 nan 8.150 nan 0.000 0.451 56 R N 0.000 120.445 120.500 -0.092 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.068 56.100 -0.053 0.000 0.000 56 R CB 0.000 30.280 30.300 -0.033 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000