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 2b38_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGETcLLGTc YTTGcTcNKY RVcTKDGSVL N 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 1 c HA 0.000 4.581 4.570 0.019 0.000 0.325 1 c C 0.000 174.104 174.090 0.024 0.000 1.270 1 c CA 0.000 56.342 56.329 0.021 0.000 1.963 1 c CB 0.000 42.524 42.510 0.023 0.000 2.134 2 G N 2.857 111.671 108.800 0.023 0.000 3.325 2 G HA2 -0.158 3.824 3.960 0.036 0.000 0.242 2 G HA3 -0.158 3.853 3.960 0.029 -0.032 0.242 2 G C -1.143 173.768 174.900 0.019 0.000 1.120 2 G CA 0.837 45.954 45.100 0.028 0.000 1.778 2 G HN 0.289 8.592 8.290 0.021 0.000 0.610 3 E N 1.621 121.830 120.200 0.015 0.000 2.314 3 E HA 0.182 4.529 4.350 -0.005 0.000 0.262 3 E C -1.005 175.591 176.600 -0.005 0.000 1.093 3 E CA -1.928 54.474 56.400 0.002 0.000 0.908 3 E CB 1.281 30.985 29.700 0.007 0.000 1.091 3 E HN 0.029 8.289 8.360 0.020 0.113 0.425 4 T N -0.863 113.675 114.554 -0.026 0.000 2.895 4 T HA 0.445 4.880 4.350 -0.044 -0.111 0.283 4 T C 0.482 175.162 174.700 -0.034 0.000 1.014 4 T CA -1.711 60.361 62.100 -0.045 0.000 1.037 4 T CB 2.042 70.863 68.868 -0.079 0.000 1.006 4 T HN 0.029 8.250 8.240 -0.032 0.000 0.468 5 c N 5.870 124.454 118.600 -0.027 0.000 3.089 5 c HA 0.246 4.829 4.570 0.022 0.000 0.548 5 c C 1.241 175.320 174.090 -0.018 0.000 1.205 5 c CA -0.763 55.566 56.329 -0.000 0.000 1.398 5 c CB -3.505 39.015 42.510 0.017 0.000 1.764 5 c HN 0.748 8.954 8.230 -0.041 0.000 0.638 6 L N 1.986 123.185 121.223 -0.041 0.000 2.131 6 L HA -0.318 3.992 4.340 -0.051 0.000 0.210 6 L C 1.301 178.154 176.870 -0.028 0.000 1.092 6 L CA 2.917 57.729 54.840 -0.047 0.000 0.759 6 L CB -0.324 41.697 42.059 -0.063 0.000 0.903 6 L HN -0.321 7.789 8.230 -0.050 0.090 0.435 7 L N -6.830 114.382 121.223 -0.019 0.000 2.478 7 L HA -0.199 4.141 4.340 0.000 0.000 0.223 7 L C 0.915 177.820 176.870 0.059 0.000 1.140 7 L CA 0.275 55.125 54.840 0.017 0.000 0.842 7 L CB 0.087 42.156 42.059 0.017 0.000 0.953 7 L HN -0.018 8.175 8.230 -0.032 0.018 0.452 8 G N -3.014 105.816 108.800 0.051 0.000 2.699 8 G HA2 -0.135 3.840 3.960 0.024 0.000 0.198 8 G HA3 -0.135 3.856 3.960 0.051 0.000 0.198 8 G C -1.251 173.682 174.900 0.055 0.000 1.033 8 G CA -0.322 44.806 45.100 0.046 0.000 0.728 8 G HN -0.213 7.896 8.290 0.034 0.202 0.484 9 T N -0.301 114.314 114.554 0.101 0.000 2.889 9 T HA 0.430 4.817 4.350 0.062 0.000 0.315 9 T C -0.117 174.687 174.700 0.174 0.000 1.291 9 T CA -1.644 60.513 62.100 0.094 0.000 1.028 9 T CB 3.114 72.011 68.868 0.049 0.000 1.235 9 T HN -0.924 7.351 8.240 0.154 0.058 0.491 10 c N 4.235 122.910 118.600 0.125 0.000 2.653 10 c HA 0.066 4.738 4.570 0.171 0.000 0.421 10 c C 0.243 174.470 174.090 0.228 0.000 1.334 10 c CA 0.972 57.397 56.329 0.160 0.000 1.885 10 c CB -0.938 41.622 42.510 0.083 0.000 2.645 10 c HN 0.257 8.533 8.230 0.076 0.000 0.601 11 Y N 2.255 122.552 120.300 -0.005 0.000 2.490 11 Y HA 0.023 4.570 4.550 -0.004 0.000 0.285 11 Y C 0.529 176.428 175.900 -0.002 0.000 1.117 11 Y CA 0.183 58.281 58.100 -0.004 0.000 1.262 11 Y CB 0.206 38.663 38.460 -0.004 0.000 1.043 11 Y HN 0.263 8.765 8.280 0.370 0.000 0.553 12 T N 1.376 116.018 114.554 0.147 0.000 2.919 12 T HA 0.067 4.463 4.350 0.077 0.000 0.302 12 T C 0.146 174.873 174.700 0.045 0.000 1.031 12 T CA 0.772 62.919 62.100 0.079 0.000 1.127 12 T CB 0.735 69.638 68.868 0.060 0.000 0.952 12 T HN -0.439 7.860 8.240 0.159 0.036 0.540 13 T N 0.435 115.007 114.554 0.029 0.000 2.901 13 T HA -0.047 4.307 4.350 0.007 0.000 0.301 13 T C 1.224 175.932 174.700 0.014 0.000 1.012 13 T CA 0.605 62.713 62.100 0.014 0.000 1.135 13 T CB 0.312 69.185 68.868 0.008 0.000 0.936 13 T HN 0.197 8.456 8.240 0.032 0.000 0.539 14 G N 3.917 112.723 108.800 0.010 0.000 2.179 14 G HA2 -0.396 3.568 3.960 0.007 0.000 0.260 14 G HA3 -0.396 3.570 3.960 0.010 0.000 0.260 14 G C -0.654 174.255 174.900 0.015 0.000 0.977 14 G CA 0.570 45.676 45.100 0.010 0.000 0.641 14 G HN 0.551 8.844 8.290 0.005 0.000 0.533 15 c N 0.557 119.169 118.600 0.020 0.000 2.330 15 c HA 0.258 4.972 4.570 0.023 -0.130 0.344 15 c C 0.043 174.148 174.090 0.024 0.000 1.273 15 c CA -0.960 55.384 56.329 0.025 0.000 1.879 15 c CB -0.151 42.379 42.510 0.033 0.000 2.376 15 c HN -0.569 7.589 8.230 0.021 0.084 0.534 16 T N 2.226 116.794 114.554 0.024 0.000 2.912 16 T HA 0.297 4.659 4.350 0.021 0.000 0.288 16 T C -0.547 174.170 174.700 0.028 0.000 1.030 16 T CA -1.923 60.190 62.100 0.023 0.000 1.020 16 T CB 2.944 71.823 68.868 0.018 0.000 1.056 16 T HN 0.615 8.751 8.240 0.024 0.118 0.480 17 c N 2.949 121.565 118.600 0.026 0.000 2.373 17 c HA 0.078 4.780 4.570 0.030 -0.114 0.354 17 c C 0.043 174.153 174.090 0.033 0.000 1.249 17 c CA -0.170 56.176 56.329 0.028 0.000 1.784 17 c CB -1.659 40.865 42.510 0.024 0.000 2.408 17 c HN 0.415 8.659 8.230 0.023 0.000 0.542 18 N N 6.153 124.880 118.700 0.044 0.000 2.493 18 N HA 0.098 4.865 4.740 0.045 0.000 0.275 18 N C 1.105 176.659 175.510 0.073 0.000 1.186 18 N CA -0.773 52.312 53.050 0.058 0.000 0.978 18 N CB 1.961 40.490 38.487 0.070 0.000 1.184 18 N HN 0.582 8.863 8.380 0.046 0.127 0.487 19 K N 3.087 123.532 120.400 0.075 0.000 2.163 19 K HA -0.313 4.044 4.320 0.061 0.000 0.210 19 K C 0.338 177.023 176.600 0.142 0.000 1.048 19 K CA 2.569 58.907 56.287 0.086 0.000 0.928 19 K CB -0.482 32.062 32.500 0.073 0.000 0.716 19 K HN 0.397 8.684 8.250 0.062 0.000 0.459 20 Y N -1.668 118.636 120.300 0.006 0.000 2.519 20 Y HA -0.146 4.406 4.550 0.004 0.000 0.311 20 Y C -0.928 174.976 175.900 0.006 0.000 1.207 20 Y CA -0.756 57.347 58.100 0.005 0.000 1.289 20 Y CB -0.153 38.310 38.460 0.004 0.000 1.059 20 Y HN -0.316 8.514 8.280 0.233 -0.409 0.507 21 R N -2.472 118.023 120.500 -0.008 0.000 3.531 21 R HA -0.429 3.928 4.340 -0.018 -0.027 0.280 21 R C -2.506 173.748 176.300 -0.076 0.000 1.130 21 R CA 1.223 57.285 56.100 -0.064 0.000 0.757 21 R CB -2.536 27.694 30.300 -0.117 0.000 1.218 21 R HN 0.244 8.315 8.270 0.059 0.235 0.454 22 V N -2.460 117.451 119.914 -0.005 0.000 2.656 22 V HA 0.445 4.667 4.120 -0.018 -0.113 0.307 22 V C -0.318 175.799 176.094 0.039 0.000 1.051 22 V CA -2.038 60.271 62.300 0.016 0.000 0.893 22 V CB 4.084 35.954 31.823 0.078 0.000 0.999 22 V HN -0.526 7.678 8.190 0.045 0.013 0.426 23 c N 7.867 126.485 118.600 0.030 0.000 2.648 23 c HA 0.646 5.467 4.570 0.033 -0.231 0.419 23 c C 0.329 174.441 174.090 0.036 0.000 1.352 23 c CA -0.421 55.928 56.329 0.033 0.000 1.816 23 c CB -1.876 40.654 42.510 0.032 0.000 2.598 23 c HN 1.071 9.196 8.230 0.020 0.117 0.598 24 T N 0.193 114.768 114.554 0.034 0.000 2.879 24 T HA 0.395 4.763 4.350 0.031 0.000 0.290 24 T C -0.539 174.175 174.700 0.024 0.000 0.993 24 T CA -1.122 60.996 62.100 0.030 0.000 0.975 24 T CB 2.582 71.469 68.868 0.032 0.000 0.981 24 T HN 0.535 8.749 8.240 0.032 0.045 0.439 25 K N 5.922 126.335 120.400 0.021 0.000 2.102 25 K HA 0.140 4.686 4.320 0.017 -0.215 0.206 25 K C 0.471 177.079 176.600 0.014 0.000 1.031 25 K CA 2.234 58.531 56.287 0.017 0.000 0.962 25 K CB 0.493 33.003 32.500 0.016 0.000 0.811 25 K HN 0.654 8.917 8.250 0.021 0.000 0.453 26 D N -4.735 115.673 120.400 0.014 0.000 2.431 26 D HA -0.022 4.624 4.640 0.010 0.000 0.235 26 D C 0.912 177.219 176.300 0.012 0.000 0.980 26 D CA 0.666 54.673 54.000 0.011 0.000 0.912 26 D CB 1.302 42.108 40.800 0.010 0.000 1.056 26 D HN -0.034 8.345 8.370 0.015 0.000 0.494 27 G N -2.328 106.481 108.800 0.014 0.000 3.609 27 G HA2 -0.145 3.826 3.960 0.018 0.000 0.219 27 G HA3 -0.145 3.822 3.960 0.012 0.000 0.219 27 G C -0.707 174.203 174.900 0.016 0.000 0.951 27 G CA -0.136 44.973 45.100 0.015 0.000 0.867 27 G HN -0.236 8.064 8.290 0.015 0.000 0.478 28 S N 2.063 117.772 115.700 0.015 0.000 2.548 28 S HA 0.013 4.491 4.470 0.013 0.000 0.277 28 S C 0.294 174.906 174.600 0.020 0.000 1.315 28 S CA 0.566 58.775 58.200 0.015 0.000 1.050 28 S CB 1.009 64.216 63.200 0.012 0.000 0.918 28 S HN -0.419 8.313 8.310 0.013 -0.414 0.497 29 V N 2.629 122.557 119.914 0.023 0.000 2.515 29 V HA -0.268 3.873 4.120 0.035 0.000 0.250 29 V C 1.472 177.581 176.094 0.024 0.000 1.058 29 V CA 2.407 64.725 62.300 0.030 0.000 1.064 29 V CB 0.432 32.277 31.823 0.037 0.000 0.675 29 V HN 0.296 8.498 8.190 0.019 0.000 0.461 30 L N 0.590 121.824 121.223 0.018 0.000 2.511 30 L HA 0.039 4.388 4.340 0.016 0.000 0.239 30 L C -1.447 175.432 176.870 0.014 0.000 1.400 30 L CA 0.222 55.071 54.840 0.015 0.000 1.226 30 L CB -1.709 40.357 42.059 0.012 0.000 1.475 30 L HN -0.206 8.014 8.230 0.017 0.019 0.428 31 N N 0.000 118.709 118.700 0.016 0.000 1.763 31 N HA 0.000 4.748 4.740 0.013 0.000 0.220 31 N CA 0.000 53.059 53.050 0.015 0.000 0.885 31 N CB 0.000 38.496 38.487 0.015 0.000 1.341 31 N HN 0.000 8.341 8.380 0.018 0.050 0.667