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 1k8a_1_V 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 0.000 176.274 176.300 -0.043 0.000 0.893 4 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 4 R CB 0.000 30.233 30.300 -0.112 0.000 0.687 5 E N 0.824 120.989 120.200 -0.057 0.000 2.212 5 E HA 0.278 4.628 4.350 -0.000 0.000 0.268 5 E C -1.061 175.532 176.600 -0.012 0.000 0.902 5 E CA -0.667 55.718 56.400 -0.024 0.000 0.779 5 E CB 2.042 31.725 29.700 -0.029 0.000 1.172 5 E HN 0.524 nan 8.360 nan 0.000 0.409 6 C N 4.541 123.857 119.300 0.028 0.000 2.624 6 C HA 0.099 4.559 4.460 -0.000 0.000 0.397 6 C C 0.934 175.935 174.990 0.018 0.000 1.331 6 C CA -0.437 58.614 59.018 0.055 0.000 1.716 6 C CB -0.807 27.007 27.740 0.123 0.000 2.452 6 C HN 0.733 nan 8.230 nan 0.000 0.586 7 D N 2.976 123.363 120.400 -0.021 0.000 2.403 7 D HA -0.077 4.563 4.640 -0.000 0.000 0.227 7 D C 0.766 177.051 176.300 -0.025 0.000 0.995 7 D CA 1.259 55.232 54.000 -0.046 0.000 0.928 7 D CB 0.106 40.871 40.800 -0.059 0.000 0.887 7 D HN 0.890 nan 8.370 nan 0.000 0.529 8 Y N 0.049 120.271 120.300 -0.130 0.000 2.687 8 Y HA -0.037 4.513 4.550 -0.000 0.000 0.246 8 Y C 2.424 178.292 175.900 -0.052 0.000 1.061 8 Y CA 0.667 58.730 58.100 -0.062 0.000 1.400 8 Y CB -0.528 37.965 38.460 0.054 0.000 1.325 8 Y HN 0.105 nan 8.280 nan 0.000 0.498 9 C N 0.250 119.591 119.300 0.067 0.000 2.467 9 C HA 0.426 4.886 4.460 -0.000 0.000 0.279 9 C C 2.011 176.948 174.990 -0.088 0.000 1.347 9 C CA 0.998 59.958 59.018 -0.097 0.000 1.748 9 C CB -0.498 27.294 27.740 0.087 0.000 1.977 9 C HN 1.022 nan 8.230 nan 0.000 0.501 10 G N 0.430 109.218 108.800 -0.019 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 0.300 175.204 174.900 0.007 0.000 0.992 10 G CA 0.761 45.845 45.100 -0.026 0.000 0.632 10 G HN 1.234 nan 8.290 nan 0.000 0.511 11 T N -0.081 114.499 114.554 0.044 0.000 2.860 11 T HA 0.472 4.822 4.350 -0.000 0.000 0.299 11 T C -0.086 174.644 174.700 0.050 0.000 1.045 11 T CA 0.053 62.186 62.100 0.055 0.000 1.071 11 T CB 1.402 70.326 68.868 0.092 0.000 0.985 11 T HN 0.122 nan 8.240 nan 0.000 0.537 12 D N 1.182 121.606 120.400 0.040 0.000 2.390 12 D HA 0.203 4.843 4.640 -0.000 0.000 0.249 12 D C 0.244 176.572 176.300 0.046 0.000 1.144 12 D CA 0.081 54.099 54.000 0.031 0.000 0.880 12 D CB 0.687 41.501 40.800 0.022 0.000 1.182 12 D HN 0.505 nan 8.370 nan 0.000 0.451 13 I N 2.028 122.623 120.570 0.042 0.000 2.352 13 I HA -0.024 4.146 4.170 -0.000 0.000 0.290 13 I C 0.830 176.975 176.117 0.046 0.000 1.036 13 I CA -0.550 60.785 61.300 0.059 0.000 1.336 13 I CB 0.757 38.799 38.000 0.071 0.000 1.407 13 I HN 0.238 nan 8.210 nan 0.000 0.497 14 E N 10.783 131.013 120.200 0.050 0.000 2.415 14 E HA 0.080 4.430 4.350 -0.000 0.000 0.260 14 E C -2.158 174.466 176.600 0.039 0.000 1.016 14 E CA -1.329 55.094 56.400 0.040 0.000 0.924 14 E CB 0.375 30.099 29.700 0.040 0.000 0.961 14 E HN 0.208 nan 8.360 nan 0.000 0.459 15 P HA 0.020 nan 4.420 nan 0.000 0.264 15 P C 0.381 177.700 177.300 0.032 0.000 1.179 15 P CA 0.984 64.102 63.100 0.029 0.000 0.763 15 P CB 0.535 32.247 31.700 0.021 0.000 0.806 16 G N 1.034 109.856 108.800 0.036 0.000 2.246 16 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.273 16 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.273 16 G C -0.083 174.841 174.900 0.040 0.000 1.055 16 G CA 0.293 45.415 45.100 0.036 0.000 0.851 16 G HN 0.789 nan 8.290 nan 0.000 0.500 17 T N -1.445 113.140 114.554 0.052 0.000 2.840 17 T HA 0.882 5.232 4.350 -0.000 0.000 0.317 17 T C 0.417 175.167 174.700 0.083 0.000 1.401 17 T CA 0.767 62.902 62.100 0.059 0.000 1.028 17 T CB 1.886 70.787 68.868 0.054 0.000 1.317 17 T HN 2.209 nan 8.240 nan 0.000 0.495 18 G N 0.895 109.750 108.800 0.091 0.000 2.712 18 G HA2 0.172 4.132 3.960 -0.000 0.000 0.683 18 G HA3 0.172 4.132 3.960 -0.000 0.000 0.683 18 G C -0.790 174.188 174.900 0.131 0.000 1.320 18 G CA -0.494 44.683 45.100 0.128 0.000 0.847 18 G HN 0.897 nan 8.290 nan 0.000 0.553 19 T N 0.822 115.481 114.554 0.175 0.000 2.893 19 T HA 0.666 5.016 4.350 -0.000 0.000 0.293 19 T C 0.097 174.916 174.700 0.198 0.000 1.027 19 T CA -0.392 61.802 62.100 0.156 0.000 0.988 19 T CB 1.724 70.659 68.868 0.112 0.000 1.043 19 T HN 0.782 nan 8.240 nan 0.000 0.461 20 M N 3.995 123.650 119.600 0.090 0.000 2.101 20 M HA 0.531 5.011 4.480 -0.000 0.000 0.340 20 M C -1.588 174.751 176.300 0.066 0.000 1.057 20 M CA -0.862 54.401 55.300 -0.062 0.000 0.984 20 M CB 0.467 32.887 32.600 -0.301 0.000 1.560 20 M HN 0.621 nan 8.290 nan 0.000 0.435 21 F N 5.914 125.863 119.950 -0.001 0.000 2.404 21 F HA 0.518 5.045 4.527 -0.000 0.000 0.345 21 F C -1.187 174.539 175.800 -0.124 0.000 1.110 21 F CA -0.529 57.447 58.000 -0.041 0.000 1.130 21 F CB 0.955 39.982 39.000 0.044 0.000 1.129 21 F HN 0.256 nan 8.300 nan 0.000 0.500 22 V N 6.965 126.410 119.914 -0.781 0.000 2.350 22 V HA 0.231 4.351 4.120 -0.000 0.000 0.276 22 V C 0.281 175.746 176.094 -1.049 0.000 1.028 22 V CA -0.736 61.198 62.300 -0.610 0.000 0.860 22 V CB 0.626 32.257 31.823 -0.320 0.000 0.990 22 V HN 0.693 nan 8.190 nan 0.000 0.453 23 H N 3.119 121.811 119.070 -0.631 0.000 2.603 23 H HA 0.160 4.716 4.556 -0.000 0.000 0.370 23 H C 1.038 176.236 175.328 -0.216 0.000 1.225 23 H CA -0.182 55.625 56.048 -0.402 0.000 1.410 23 H CB 1.539 31.238 29.762 -0.105 0.000 1.495 23 H HN 0.567 nan 8.280 nan 0.000 0.602 24 K N 0.783 121.200 120.400 0.028 0.000 2.044 24 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 24 K C 1.268 177.877 176.600 0.015 0.000 1.049 24 K CA 2.329 58.627 56.287 0.018 0.000 0.927 24 K CB -0.142 32.391 32.500 0.055 0.000 0.713 24 K HN 0.654 nan 8.250 nan 0.000 0.443 25 D N -1.825 118.597 120.400 0.036 0.000 2.263 25 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 25 D C 1.273 177.573 176.300 0.001 0.000 0.971 25 D CA 1.447 55.455 54.000 0.014 0.000 0.867 25 D CB -0.097 40.707 40.800 0.007 0.000 0.929 25 D HN 0.518 nan 8.370 nan 0.000 0.492 26 G N -0.779 108.022 108.800 0.002 0.000 2.229 26 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.189 26 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.189 26 G C 0.503 175.403 174.900 -0.001 0.000 1.000 26 G CA 0.170 45.261 45.100 -0.014 0.000 0.663 26 G HN 0.752 nan 8.290 nan 0.000 0.493 27 A N 0.075 122.906 122.820 0.017 0.000 2.492 27 A HA 0.590 4.910 4.320 -0.000 0.000 0.236 27 A C 0.577 178.242 177.584 0.134 0.000 1.078 27 A CA 1.649 53.693 52.037 0.011 0.000 0.773 27 A CB 0.290 19.197 19.000 -0.156 0.000 1.023 27 A HN 0.791 nan 8.150 nan 0.000 0.504 28 T N 1.120 115.742 114.554 0.113 0.000 2.841 28 T HA 0.622 4.972 4.350 -0.000 0.000 0.283 28 T C -0.655 174.130 174.700 0.141 0.000 1.000 28 T CA -0.153 62.006 62.100 0.098 0.000 0.977 28 T CB 1.384 70.264 68.868 0.020 0.000 0.979 28 T HN 0.624 nan 8.240 nan 0.000 0.446 29 T N 3.309 117.923 114.554 0.101 0.000 2.985 29 T HA 0.310 4.660 4.350 -0.000 0.000 0.315 29 T C -0.885 173.735 174.700 -0.132 0.000 1.001 29 T CA -0.690 61.441 62.100 0.052 0.000 1.016 29 T CB 0.172 69.167 68.868 0.213 0.000 0.993 29 T HN 0.507 nan 8.240 nan 0.000 0.454 30 H N 1.985 120.995 119.070 -0.101 0.000 2.690 30 H HA 0.510 5.066 4.556 -0.000 0.000 0.314 30 H C -0.549 174.677 175.328 -0.169 0.000 1.069 30 H CA -0.183 55.845 56.048 -0.033 0.000 1.436 30 H CB 0.282 30.049 29.762 0.008 0.000 1.462 30 H HN 0.448 nan 8.280 nan 0.000 0.511 31 F N 0.655 120.714 119.950 0.183 0.000 2.492 31 F HA 0.199 4.726 4.527 -0.000 0.000 0.327 31 F C 1.097 176.972 175.800 0.125 0.000 1.079 31 F CA -0.884 57.197 58.000 0.135 0.000 0.967 31 F CB 1.283 40.316 39.000 0.055 0.000 1.169 31 F HN 0.725 nan 8.300 nan 0.000 0.472 32 C N -0.978 118.506 119.300 0.306 0.000 2.634 32 C HA 0.492 4.952 4.460 -0.000 0.000 0.268 32 C C 0.565 175.660 174.990 0.175 0.000 1.322 32 C CA 0.329 59.471 59.018 0.206 0.000 1.737 32 C CB -1.537 26.307 27.740 0.173 0.000 1.976 32 C HN 0.728 nan 8.230 nan 0.000 0.547 33 S N -0.236 115.580 115.700 0.193 0.000 2.611 33 S HA 0.463 4.933 4.470 -0.000 0.000 0.268 33 S C 0.444 175.061 174.600 0.027 0.000 1.156 33 S CA 0.416 58.677 58.200 0.102 0.000 0.817 33 S CB 0.847 64.103 63.200 0.093 0.000 1.122 33 S HN 0.816 nan 8.310 nan 0.000 0.466 34 S N 0.929 116.607 115.700 -0.036 0.000 2.383 34 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 34 S C 1.709 176.236 174.600 -0.121 0.000 1.026 34 S CA 1.187 59.318 58.200 -0.114 0.000 0.981 34 S CB -0.758 62.385 63.200 -0.095 0.000 0.818 34 S HN 0.817 nan 8.310 nan 0.000 0.472 35 K N 0.606 120.970 120.400 -0.060 0.000 2.044 35 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 35 K C 2.075 178.685 176.600 0.016 0.000 1.049 35 K CA 1.920 58.176 56.287 -0.051 0.000 0.927 35 K CB -0.639 31.813 32.500 -0.080 0.000 0.713 35 K HN 0.543 nan 8.250 nan 0.000 0.443 36 C N 1.174 120.529 119.300 0.092 0.000 2.476 36 C HA -0.003 4.457 4.460 -0.000 0.000 0.278 36 C C 2.335 177.117 174.990 -0.348 0.000 1.274 36 C CA 0.589 59.650 59.018 0.072 0.000 1.713 36 C CB -0.768 27.191 27.740 0.365 0.000 2.039 36 C HN 0.580 nan 8.230 nan 0.000 0.484 37 E N 1.330 121.236 120.200 -0.490 0.000 2.065 37 E HA -0.226 4.124 4.350 -0.000 0.000 0.201 37 E C 1.778 178.019 176.600 -0.598 0.000 1.016 37 E CA 1.353 57.107 56.400 -1.078 0.000 0.818 37 E CB -0.332 28.781 29.700 -0.979 0.000 0.749 37 E HN 0.628 nan 8.360 nan 0.000 0.453 38 N N 0.744 119.228 118.700 -0.361 0.000 2.244 38 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 38 N C 1.428 176.854 175.510 -0.141 0.000 1.016 38 N CA 0.934 53.849 53.050 -0.225 0.000 0.866 38 N CB -0.313 38.082 38.487 -0.154 0.000 0.980 38 N HN 0.162 nan 8.380 nan 0.000 0.430 39 N N 0.788 119.425 118.700 -0.104 0.000 2.270 39 N HA 0.014 4.754 4.740 -0.000 0.000 0.181 39 N C 1.721 177.244 175.510 0.022 0.000 1.016 39 N CA 1.043 54.121 53.050 0.047 0.000 0.870 39 N CB -0.085 38.573 38.487 0.286 0.000 0.979 39 N HN 0.206 nan 8.380 nan 0.000 0.431 40 A N 0.708 123.404 122.820 -0.207 0.000 1.872 40 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 40 A C 1.591 179.166 177.584 -0.016 0.000 1.187 40 A CA 1.361 53.361 52.037 -0.062 0.000 0.614 40 A CB -0.401 18.524 19.000 -0.126 0.000 0.826 40 A HN 0.136 nan 8.150 nan 0.000 0.442 41 D N 0.042 120.368 120.400 -0.124 0.000 2.263 41 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 41 D C 1.571 177.845 176.300 -0.044 0.000 0.971 41 D CA 0.780 54.713 54.000 -0.111 0.000 0.867 41 D CB -0.146 40.545 40.800 -0.181 0.000 0.929 41 D HN 0.450 nan 8.370 nan 0.000 0.492 42 L N -0.648 120.565 121.223 -0.016 0.000 2.599 42 L HA 0.106 4.446 4.340 -0.000 0.000 0.230 42 L C 1.593 178.489 176.870 0.043 0.000 1.141 42 L CA 0.445 55.294 54.840 0.014 0.000 0.877 42 L CB -0.043 42.035 42.059 0.030 0.000 1.009 42 L HN 0.096 nan 8.230 nan 0.000 0.447 43 G N 0.542 109.378 108.800 0.060 0.000 2.157 43 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 43 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 43 G C 0.322 175.286 174.900 0.106 0.000 0.979 43 G CA -0.227 44.921 45.100 0.079 0.000 0.650 43 G HN 0.343 nan 8.290 nan 0.000 0.529 44 R N 0.644 121.229 120.500 0.141 0.000 2.531 44 R HA 0.518 4.858 4.340 -0.000 0.000 0.273 44 R C 0.003 176.427 176.300 0.207 0.000 1.070 44 R CA -0.163 56.032 56.100 0.159 0.000 1.112 44 R CB 0.690 31.101 30.300 0.185 0.000 1.049 44 R HN 0.461 nan 8.270 nan 0.000 0.508 45 E N 1.034 121.288 120.200 0.090 0.000 2.151 45 E HA 0.192 4.542 4.350 -0.000 0.000 0.275 45 E C 0.266 176.754 176.600 -0.185 0.000 0.936 45 E CA -0.418 55.973 56.400 -0.015 0.000 0.777 45 E CB 1.771 31.451 29.700 -0.033 0.000 1.108 45 E HN 0.702 nan 8.360 nan 0.000 0.401 46 A N 4.050 126.554 122.820 -0.528 0.000 2.042 46 A HA -0.278 4.042 4.320 -0.000 0.000 0.222 46 A C 1.858 179.177 177.584 -0.442 0.000 1.167 46 A CA 1.475 53.074 52.037 -0.731 0.000 0.649 46 A CB -0.380 17.969 19.000 -1.085 0.000 0.809 46 A HN 0.586 nan 8.150 nan 0.000 0.457 47 R N -0.372 119.951 120.500 -0.295 0.000 2.115 47 R HA -0.057 4.283 4.340 -0.000 0.000 0.230 47 R C 0.940 177.142 176.300 -0.163 0.000 1.111 47 R CA 1.257 57.236 56.100 -0.203 0.000 0.976 47 R CB -0.402 29.813 30.300 -0.141 0.000 0.870 47 R HN 0.542 nan 8.270 nan 0.000 0.445 48 N N 0.703 119.318 118.700 -0.142 0.000 2.412 48 N HA 0.047 4.787 4.740 -0.000 0.000 0.184 48 N C 0.185 175.639 175.510 -0.093 0.000 1.101 48 N CA 0.467 53.464 53.050 -0.087 0.000 0.881 48 N CB 0.422 38.884 38.487 -0.042 0.000 0.969 48 N HN 0.158 nan 8.380 nan 0.000 0.459 49 L N 1.357 122.462 121.223 -0.196 0.000 2.265 49 L HA 0.242 4.582 4.340 -0.000 0.000 0.289 49 L C 1.261 177.918 176.870 -0.355 0.000 1.033 49 L CA -0.284 54.394 54.840 -0.270 0.000 0.814 49 L CB 1.473 43.234 42.059 -0.496 0.000 1.203 49 L HN -0.089 nan 8.230 nan 0.000 0.423 50 E N 3.589 123.713 120.200 -0.127 0.000 2.204 50 E HA -0.174 4.175 4.350 -0.000 0.000 0.195 50 E C 1.461 178.055 176.600 -0.009 0.000 0.990 50 E CA 1.361 57.732 56.400 -0.048 0.000 0.821 50 E CB 0.107 29.834 29.700 0.046 0.000 0.750 50 E HN 0.788 nan 8.360 nan 0.000 0.477 51 W N 0.825 122.136 121.300 0.019 0.000 2.584 51 W HA 0.112 4.772 4.660 -0.000 0.000 0.264 51 W C 0.277 176.811 176.519 0.025 0.000 1.264 51 W CA 0.134 57.493 57.345 0.024 0.000 1.306 51 W CB -0.855 28.625 29.460 0.034 0.000 1.110 51 W HN -0.283 nan 8.180 nan 0.000 0.606 52 T N 3.185 117.390 114.554 -0.582 0.000 2.901 52 T HA -0.035 4.315 4.350 -0.000 0.000 0.301 52 T C 0.694 175.263 174.700 -0.219 0.000 1.012 52 T CA 0.203 61.985 62.100 -0.531 0.000 1.135 52 T CB 1.260 69.643 68.868 -0.808 0.000 0.936 52 T HN -0.109 nan 8.240 nan 0.000 0.539 53 D N 2.232 122.565 120.400 -0.111 0.000 2.149 53 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 53 D C 2.144 178.384 176.300 -0.100 0.000 0.990 53 D CA 1.285 55.248 54.000 -0.063 0.000 0.839 53 D CB -0.138 40.649 40.800 -0.022 0.000 0.948 53 D HN 0.516 nan 8.370 nan 0.000 0.460 54 T N 0.322 114.784 114.554 -0.152 0.000 2.580 54 T HA -0.214 4.136 4.350 -0.000 0.000 0.265 54 T C 1.986 176.596 174.700 -0.149 0.000 1.063 54 T CA 2.028 64.032 62.100 -0.160 0.000 1.170 54 T CB -0.545 68.184 68.868 -0.231 0.000 0.863 54 T HN 0.219 nan 8.240 nan 0.000 0.418 55 A N 1.931 124.636 122.820 -0.193 0.000 1.948 55 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 55 A C 1.635 179.157 177.584 -0.103 0.000 1.177 55 A CA 1.265 53.206 52.037 -0.160 0.000 0.636 55 A CB -0.449 18.426 19.000 -0.208 0.000 0.815 55 A HN 0.443 nan 8.150 nan 0.000 0.449 56 R N 0.000 120.445 120.500 -0.091 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.069 56.100 -0.051 0.000 0.000 56 R CB 0.000 30.281 30.300 -0.031 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000