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 1qvg_1_T 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 0.000 176.275 176.300 -0.042 0.000 0.893 4 R CA 0.000 56.059 56.100 -0.069 0.000 0.921 4 R CB 0.000 30.232 30.300 -0.113 0.000 0.687 5 E N 0.607 120.775 120.200 -0.054 0.000 2.266 5 E HA 0.261 4.611 4.350 -0.000 0.000 0.268 5 E C -1.135 175.463 176.600 -0.005 0.000 0.879 5 E CA -0.685 55.703 56.400 -0.020 0.000 0.762 5 E CB 2.114 31.798 29.700 -0.026 0.000 1.199 5 E HN 0.563 nan 8.360 nan 0.000 0.422 6 C N 4.693 124.014 119.300 0.034 0.000 2.663 6 C HA 0.078 4.538 4.460 -0.000 0.000 0.398 6 C C 0.834 175.836 174.990 0.020 0.000 1.356 6 C CA -0.363 58.691 59.018 0.061 0.000 1.629 6 C CB -0.975 26.844 27.740 0.131 0.000 2.402 6 C HN 0.690 nan 8.230 nan 0.000 0.598 7 D N 3.280 123.666 120.400 -0.023 0.000 2.400 7 D HA -0.075 4.565 4.640 -0.000 0.000 0.242 7 D C 0.633 176.919 176.300 -0.024 0.000 1.077 7 D CA 1.128 55.101 54.000 -0.046 0.000 0.943 7 D CB 0.112 40.879 40.800 -0.055 0.000 0.882 7 D HN 0.907 nan 8.370 nan 0.000 0.529 8 Y N -0.194 120.035 120.300 -0.119 0.000 2.886 8 Y HA -0.027 4.523 4.550 -0.000 0.000 0.244 8 Y C 2.343 178.219 175.900 -0.040 0.000 1.017 8 Y CA 0.491 58.559 58.100 -0.053 0.000 1.389 8 Y CB -0.312 38.184 38.460 0.058 0.000 1.477 8 Y HN 0.127 nan 8.280 nan 0.000 0.466 9 C N -0.482 118.837 119.300 0.031 0.000 2.551 9 C HA 0.610 5.070 4.460 -0.000 0.000 0.277 9 C C 1.937 176.874 174.990 -0.090 0.000 1.349 9 C CA 0.651 59.602 59.018 -0.113 0.000 1.750 9 C CB -0.028 27.764 27.740 0.086 0.000 2.058 9 C HN 0.977 nan 8.230 nan 0.000 0.518 10 G N 0.969 109.755 108.800 -0.022 0.000 2.194 10 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.236 10 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.236 10 G C 0.218 175.121 174.900 0.006 0.000 0.987 10 G CA 0.727 45.810 45.100 -0.028 0.000 0.635 10 G HN 1.148 nan 8.290 nan 0.000 0.520 11 T N -0.379 114.201 114.554 0.043 0.000 2.828 11 T HA 0.511 4.861 4.350 -0.000 0.000 0.290 11 T C -0.088 174.641 174.700 0.049 0.000 1.019 11 T CA -0.104 62.027 62.100 0.052 0.000 1.031 11 T CB 1.563 70.483 68.868 0.085 0.000 1.001 11 T HN 0.110 nan 8.240 nan 0.000 0.531 12 D N 0.989 121.413 120.400 0.039 0.000 2.424 12 D HA 0.184 4.824 4.640 -0.000 0.000 0.244 12 D C 0.120 176.448 176.300 0.046 0.000 1.134 12 D CA 0.095 54.114 54.000 0.031 0.000 0.881 12 D CB 0.739 41.553 40.800 0.022 0.000 1.191 12 D HN 0.504 nan 8.370 nan 0.000 0.445 13 I N 2.146 122.742 120.570 0.043 0.000 2.281 13 I HA -0.018 4.152 4.170 -0.000 0.000 0.293 13 I C 0.720 176.866 176.117 0.047 0.000 1.085 13 I CA -0.624 60.712 61.300 0.059 0.000 1.257 13 I CB 0.462 38.504 38.000 0.070 0.000 1.430 13 I HN 0.227 nan 8.210 nan 0.000 0.489 14 E N 10.747 130.977 120.200 0.049 0.000 2.868 14 E HA -0.041 4.309 4.350 -0.000 0.000 0.246 14 E C -2.055 174.569 176.600 0.039 0.000 0.962 14 E CA -0.914 55.510 56.400 0.039 0.000 0.955 14 E CB 0.286 30.010 29.700 0.040 0.000 0.903 14 E HN 0.257 nan 8.360 nan 0.000 0.524 15 P HA 0.015 nan 4.420 nan 0.000 0.265 15 P C 0.435 177.754 177.300 0.033 0.000 1.187 15 P CA 0.974 64.092 63.100 0.030 0.000 0.766 15 P CB 0.649 32.362 31.700 0.021 0.000 0.820 16 G N 1.041 109.864 108.800 0.038 0.000 2.182 16 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.248 16 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.248 16 G C -0.032 174.893 174.900 0.041 0.000 1.042 16 G CA 0.200 45.322 45.100 0.036 0.000 0.775 16 G HN 0.791 nan 8.290 nan 0.000 0.501 17 T N -1.449 113.137 114.554 0.053 0.000 2.792 17 T HA 0.895 5.245 4.350 -0.000 0.000 0.303 17 T C 0.473 175.223 174.700 0.083 0.000 1.310 17 T CA 0.861 62.996 62.100 0.059 0.000 1.007 17 T CB 1.798 70.700 68.868 0.056 0.000 1.335 17 T HN 2.196 nan 8.240 nan 0.000 0.504 18 G N 0.787 109.642 108.800 0.091 0.000 2.712 18 G HA2 0.144 4.104 3.960 -0.000 0.000 0.683 18 G HA3 0.144 4.104 3.960 -0.000 0.000 0.683 18 G C -0.758 174.219 174.900 0.129 0.000 1.320 18 G CA -0.401 44.776 45.100 0.128 0.000 0.847 18 G HN 0.910 nan 8.290 nan 0.000 0.553 19 T N 0.656 115.316 114.554 0.176 0.000 2.900 19 T HA 0.678 5.028 4.350 -0.000 0.000 0.295 19 T C 0.019 174.843 174.700 0.206 0.000 1.044 19 T CA -0.337 61.858 62.100 0.158 0.000 0.995 19 T CB 1.769 70.704 68.868 0.112 0.000 1.072 19 T HN 0.859 nan 8.240 nan 0.000 0.473 20 M N 3.821 123.483 119.600 0.104 0.000 2.181 20 M HA 0.575 5.055 4.480 -0.000 0.000 0.323 20 M C -1.681 174.680 176.300 0.103 0.000 1.004 20 M CA -0.854 54.424 55.300 -0.037 0.000 0.941 20 M CB 0.789 33.211 32.600 -0.296 0.000 1.579 20 M HN 0.634 nan 8.290 nan 0.000 0.427 21 F N 5.540 125.507 119.950 0.029 0.000 2.385 21 F HA 0.602 5.129 4.527 -0.000 0.000 0.336 21 F C -1.268 174.475 175.800 -0.095 0.000 1.100 21 F CA -0.559 57.429 58.000 -0.020 0.000 1.116 21 F CB 1.153 40.187 39.000 0.056 0.000 1.166 21 F HN 0.276 nan 8.300 nan 0.000 0.511 22 V N 6.477 125.876 119.914 -0.859 0.000 2.378 22 V HA 0.260 4.380 4.120 -0.000 0.000 0.288 22 V C 0.147 175.626 176.094 -1.026 0.000 1.016 22 V CA -0.795 61.121 62.300 -0.640 0.000 0.840 22 V CB 0.817 32.442 31.823 -0.331 0.000 0.994 22 V HN 0.726 nan 8.190 nan 0.000 0.431 23 H N 2.809 121.507 119.070 -0.621 0.000 2.660 23 H HA 0.159 4.715 4.556 -0.000 0.000 0.374 23 H C 1.042 176.241 175.328 -0.215 0.000 1.291 23 H CA -0.063 55.746 56.048 -0.398 0.000 1.437 23 H CB 1.579 31.276 29.762 -0.108 0.000 1.509 23 H HN 0.566 nan 8.280 nan 0.000 0.614 24 K N 0.624 121.047 120.400 0.039 0.000 2.001 24 K HA -0.214 4.106 4.320 -0.000 0.000 0.214 24 K C 1.458 178.066 176.600 0.015 0.000 1.050 24 K CA 2.338 58.637 56.287 0.020 0.000 0.934 24 K CB -0.264 32.269 32.500 0.055 0.000 0.718 24 K HN 0.675 nan 8.250 nan 0.000 0.443 25 D N -1.673 118.748 120.400 0.034 0.000 2.221 25 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 25 D C 1.260 177.561 176.300 0.001 0.000 0.982 25 D CA 1.695 55.703 54.000 0.013 0.000 0.857 25 D CB -0.240 40.563 40.800 0.005 0.000 0.934 25 D HN 0.563 nan 8.370 nan 0.000 0.475 26 G N -1.076 107.726 108.800 0.003 0.000 2.227 26 G HA2 0.031 3.991 3.960 -0.000 0.000 0.168 26 G HA3 0.031 3.991 3.960 -0.000 0.000 0.168 26 G C 0.420 175.320 174.900 0.000 0.000 1.006 26 G CA 0.166 45.258 45.100 -0.013 0.000 0.684 26 G HN 0.753 nan 8.290 nan 0.000 0.489 27 A N 0.196 123.027 122.820 0.018 0.000 2.466 27 A HA 0.614 4.934 4.320 -0.000 0.000 0.238 27 A C 0.542 178.207 177.584 0.134 0.000 1.074 27 A CA 1.478 53.522 52.037 0.011 0.000 0.774 27 A CB 0.362 19.260 19.000 -0.170 0.000 1.015 27 A HN 0.702 nan 8.150 nan 0.000 0.498 28 T N 1.598 116.212 114.554 0.100 0.000 2.807 28 T HA 0.583 4.933 4.350 -0.000 0.000 0.279 28 T C -0.533 174.243 174.700 0.127 0.000 0.993 28 T CA -0.099 62.055 62.100 0.090 0.000 0.970 28 T CB 1.157 70.045 68.868 0.033 0.000 0.950 28 T HN 0.605 nan 8.240 nan 0.000 0.441 29 T N 3.765 118.386 114.554 0.111 0.000 2.963 29 T HA 0.315 4.665 4.350 -0.000 0.000 0.328 29 T C -0.683 173.936 174.700 -0.135 0.000 1.048 29 T CA -0.684 61.449 62.100 0.054 0.000 1.033 29 T CB 0.114 69.109 68.868 0.213 0.000 1.010 29 T HN 0.499 nan 8.240 nan 0.000 0.469 30 H N 1.803 120.813 119.070 -0.098 0.000 2.610 30 H HA 0.537 5.093 4.556 -0.000 0.000 0.336 30 H C -0.540 174.677 175.328 -0.186 0.000 1.087 30 H CA -0.208 55.822 56.048 -0.029 0.000 1.405 30 H CB 0.381 30.151 29.762 0.012 0.000 1.460 30 H HN 0.453 nan 8.280 nan 0.000 0.538 31 F N 0.319 120.380 119.950 0.185 0.000 2.546 31 F HA 0.210 4.737 4.527 -0.000 0.000 0.320 31 F C 1.001 176.875 175.800 0.125 0.000 1.076 31 F CA -0.858 57.224 58.000 0.136 0.000 0.928 31 F CB 1.321 40.355 39.000 0.057 0.000 1.189 31 F HN 0.727 nan 8.300 nan 0.000 0.465 32 C N -1.443 118.045 119.300 0.313 0.000 2.512 32 C HA 0.449 4.909 4.460 -0.000 0.000 0.276 32 C C 0.677 175.770 174.990 0.172 0.000 1.368 32 C CA 0.321 59.464 59.018 0.208 0.000 1.755 32 C CB -1.250 26.597 27.740 0.178 0.000 2.008 32 C HN 0.719 nan 8.230 nan 0.000 0.511 33 S N -0.027 115.784 115.700 0.186 0.000 2.615 33 S HA 0.487 4.957 4.470 -0.000 0.000 0.269 33 S C 0.476 175.091 174.600 0.025 0.000 1.161 33 S CA 0.418 58.675 58.200 0.095 0.000 0.817 33 S CB 1.009 64.261 63.200 0.086 0.000 1.131 33 S HN 0.778 nan 8.310 nan 0.000 0.467 34 S N 0.996 116.672 115.700 -0.040 0.000 2.382 34 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 34 S C 1.705 176.232 174.600 -0.121 0.000 1.027 34 S CA 1.301 59.430 58.200 -0.119 0.000 0.991 34 S CB -0.785 62.355 63.200 -0.099 0.000 0.823 34 S HN 0.806 nan 8.310 nan 0.000 0.469 35 K N 0.567 120.930 120.400 -0.061 0.000 2.020 35 K HA -0.170 4.150 4.320 -0.000 0.000 0.212 35 K C 2.215 178.819 176.600 0.006 0.000 1.050 35 K CA 1.989 58.243 56.287 -0.055 0.000 0.929 35 K CB -0.721 31.732 32.500 -0.078 0.000 0.714 35 K HN 0.543 nan 8.250 nan 0.000 0.443 36 C N 1.137 120.494 119.300 0.095 0.000 2.455 36 C HA -0.080 4.380 4.460 -0.000 0.000 0.281 36 C C 2.327 177.132 174.990 -0.308 0.000 1.237 36 C CA 1.050 60.119 59.018 0.085 0.000 1.726 36 C CB -0.983 26.973 27.740 0.360 0.000 2.068 36 C HN 0.612 nan 8.230 nan 0.000 0.466 37 E N 0.983 120.917 120.200 -0.443 0.000 2.132 37 E HA -0.289 4.061 4.350 -0.000 0.000 0.218 37 E C 1.813 178.094 176.600 -0.531 0.000 1.058 37 E CA 1.789 57.623 56.400 -0.943 0.000 0.882 37 E CB -0.474 28.673 29.700 -0.921 0.000 0.774 37 E HN 0.621 nan 8.360 nan 0.000 0.467 38 N N 0.657 119.156 118.700 -0.335 0.000 2.104 38 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 38 N C 1.560 176.989 175.510 -0.136 0.000 1.024 38 N CA 1.266 54.189 53.050 -0.212 0.000 0.853 38 N CB -0.455 37.944 38.487 -0.147 0.000 1.008 38 N HN 0.195 nan 8.380 nan 0.000 0.424 39 N N 0.951 119.596 118.700 -0.092 0.000 2.166 39 N HA -0.043 4.696 4.740 -0.000 0.000 0.186 39 N C 1.779 177.299 175.510 0.018 0.000 1.019 39 N CA 1.182 54.261 53.050 0.049 0.000 0.856 39 N CB -0.159 38.502 38.487 0.289 0.000 0.993 39 N HN 0.235 nan 8.380 nan 0.000 0.426 40 A N 1.112 123.816 122.820 -0.195 0.000 1.858 40 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 40 A C 1.664 179.236 177.584 -0.020 0.000 1.190 40 A CA 1.610 53.599 52.037 -0.080 0.000 0.617 40 A CB -0.583 18.314 19.000 -0.171 0.000 0.827 40 A HN 0.162 nan 8.150 nan 0.000 0.443 41 D N 0.028 120.360 120.400 -0.114 0.000 2.221 41 D HA -0.125 4.515 4.640 -0.000 0.000 0.204 41 D C 1.761 178.040 176.300 -0.035 0.000 0.982 41 D CA 0.866 54.809 54.000 -0.095 0.000 0.857 41 D CB -0.250 40.455 40.800 -0.160 0.000 0.934 41 D HN 0.459 nan 8.370 nan 0.000 0.475 42 L N -0.445 120.770 121.223 -0.014 0.000 2.362 42 L HA -0.028 4.312 4.340 -0.000 0.000 0.219 42 L C 1.742 178.635 176.870 0.040 0.000 1.134 42 L CA 0.901 55.751 54.840 0.015 0.000 0.807 42 L CB -0.186 41.894 42.059 0.035 0.000 0.927 42 L HN 0.179 nan 8.230 nan 0.000 0.447 43 G N -0.049 108.786 108.800 0.059 0.000 2.159 43 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.227 43 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.227 43 G C 0.250 175.211 174.900 0.101 0.000 0.986 43 G CA -0.397 44.748 45.100 0.076 0.000 0.651 43 G HN 0.292 nan 8.290 nan 0.000 0.523 44 R N 0.791 121.370 120.500 0.132 0.000 2.539 44 R HA 0.511 4.851 4.340 -0.000 0.000 0.275 44 R C -0.021 176.403 176.300 0.206 0.000 1.077 44 R CA -0.046 56.147 56.100 0.154 0.000 1.097 44 R CB 0.653 31.064 30.300 0.185 0.000 1.018 44 R HN 0.456 nan 8.270 nan 0.000 0.483 45 E N 1.169 121.432 120.200 0.105 0.000 2.166 45 E HA 0.197 4.547 4.350 -0.000 0.000 0.275 45 E C 0.331 176.844 176.600 -0.145 0.000 0.941 45 E CA -0.429 55.984 56.400 0.021 0.000 0.784 45 E CB 1.785 31.478 29.700 -0.013 0.000 1.115 45 E HN 0.695 nan 8.360 nan 0.000 0.399 46 A N 4.130 126.677 122.820 -0.455 0.000 1.971 46 A HA -0.310 4.010 4.320 -0.000 0.000 0.222 46 A C 1.921 179.251 177.584 -0.423 0.000 1.182 46 A CA 1.644 53.262 52.037 -0.698 0.000 0.649 46 A CB -0.446 17.965 19.000 -0.983 0.000 0.818 46 A HN 0.619 nan 8.150 nan 0.000 0.458 47 R N -0.336 119.997 120.500 -0.278 0.000 2.096 47 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 47 R C 0.951 177.153 176.300 -0.164 0.000 1.127 47 R CA 1.379 57.362 56.100 -0.195 0.000 0.968 47 R CB -0.547 29.675 30.300 -0.131 0.000 0.861 47 R HN 0.578 nan 8.270 nan 0.000 0.440 48 N N 0.792 119.411 118.700 -0.135 0.000 2.461 48 N HA 0.028 4.768 4.740 -0.000 0.000 0.188 48 N C 0.092 175.544 175.510 -0.096 0.000 1.134 48 N CA 0.533 53.531 53.050 -0.086 0.000 0.878 48 N CB 0.349 38.814 38.487 -0.037 0.000 0.972 48 N HN 0.189 nan 8.380 nan 0.000 0.456 49 L N 1.194 122.291 121.223 -0.210 0.000 2.295 49 L HA 0.245 4.585 4.340 -0.000 0.000 0.281 49 L C 1.176 177.799 176.870 -0.412 0.000 1.018 49 L CA -0.307 54.354 54.840 -0.298 0.000 0.841 49 L CB 1.476 43.227 42.059 -0.513 0.000 1.218 49 L HN -0.094 nan 8.230 nan 0.000 0.424 50 E N 3.279 123.383 120.200 -0.159 0.000 2.273 50 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 50 E C 1.343 177.910 176.600 -0.054 0.000 1.002 50 E CA 1.645 57.998 56.400 -0.078 0.000 0.828 50 E CB 0.093 29.814 29.700 0.034 0.000 0.747 50 E HN 0.771 nan 8.360 nan 0.000 0.491 51 W N 0.511 121.821 121.300 0.017 0.000 2.770 51 W HA 0.130 4.790 4.660 -0.000 0.000 0.256 51 W C 0.246 176.777 176.519 0.020 0.000 1.291 51 W CA 0.037 57.395 57.345 0.021 0.000 1.396 51 W CB -0.868 28.612 29.460 0.032 0.000 1.114 51 W HN -0.286 nan 8.180 nan 0.000 0.637 52 T N 3.464 117.645 114.554 -0.622 0.000 2.853 52 T HA -0.045 4.305 4.350 -0.000 0.000 0.298 52 T C 0.757 175.318 174.700 -0.232 0.000 0.978 52 T CA 0.327 62.101 62.100 -0.544 0.000 1.152 52 T CB 1.071 69.475 68.868 -0.774 0.000 0.914 52 T HN -0.096 nan 8.240 nan 0.000 0.539 53 D N 2.646 122.978 120.400 -0.114 0.000 2.149 53 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 53 D C 2.156 178.392 176.300 -0.106 0.000 1.001 53 D CA 1.469 55.428 54.000 -0.068 0.000 0.849 53 D CB -0.180 40.603 40.800 -0.029 0.000 0.939 53 D HN 0.520 nan 8.370 nan 0.000 0.449 54 T N 0.197 114.657 114.554 -0.156 0.000 2.580 54 T HA -0.233 4.117 4.350 -0.000 0.000 0.265 54 T C 1.947 176.555 174.700 -0.153 0.000 1.063 54 T CA 2.200 64.203 62.100 -0.162 0.000 1.170 54 T CB -0.580 68.151 68.868 -0.229 0.000 0.863 54 T HN 0.245 nan 8.240 nan 0.000 0.418 55 A N 1.780 124.481 122.820 -0.198 0.000 1.986 55 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 55 A C 1.623 179.142 177.584 -0.108 0.000 1.171 55 A CA 1.262 53.202 52.037 -0.162 0.000 0.640 55 A CB -0.427 18.451 19.000 -0.204 0.000 0.811 55 A HN 0.449 nan 8.150 nan 0.000 0.451 56 R N 0.000 120.441 120.500 -0.099 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.065 56.100 -0.058 0.000 0.000 56 R CB 0.000 30.277 30.300 -0.038 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000