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 3cma_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.045 176.117 -0.120 0.000 1.063 12 I CA 0.000 61.242 61.300 -0.096 0.000 1.566 12 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 13 P HA 0.049 nan 4.420 nan 0.000 0.267 13 P C 0.724 177.887 177.300 -0.229 0.000 1.195 13 P CA 0.299 63.300 63.100 -0.165 0.000 0.773 13 P CB 0.909 32.441 31.700 -0.281 0.000 0.837 14 E N 0.733 120.891 120.200 -0.070 0.000 2.112 14 E HA -0.094 4.256 4.350 0.000 0.000 0.190 14 E C 1.686 178.267 176.600 -0.031 0.000 0.979 14 E CA 0.644 57.022 56.400 -0.037 0.000 0.814 14 E CB -0.264 29.462 29.700 0.044 0.000 0.762 14 E HN 0.689 nan 8.360 nan 0.000 0.460 15 W N 1.812 123.112 121.300 -0.000 0.000 2.425 15 W HA -0.047 4.613 4.660 -0.000 0.000 0.277 15 W C 1.061 177.580 176.519 -0.000 0.000 1.231 15 W CA 0.483 57.828 57.345 -0.000 0.000 1.248 15 W CB -0.415 29.045 29.460 -0.000 0.000 1.117 15 W HN -0.092 nan 8.180 nan 0.000 0.568 16 K N 0.707 120.519 120.400 -0.980 0.000 2.296 16 K HA -0.071 4.249 4.320 0.000 0.000 0.200 16 K C 2.215 178.592 176.600 -0.371 0.000 1.048 16 K CA 1.194 56.931 56.287 -0.917 0.000 0.966 16 K CB -0.084 31.770 32.500 -1.077 0.000 0.754 16 K HN 0.265 nan 8.250 nan 0.000 0.466 17 Q N 0.174 119.822 119.800 -0.254 0.000 2.302 17 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 17 Q C 1.250 177.211 176.000 -0.064 0.000 0.936 17 Q CA 0.642 56.365 55.803 -0.133 0.000 0.886 17 Q CB 0.415 29.091 28.738 -0.105 0.000 0.986 17 Q HN 0.311 nan 8.270 nan 0.000 0.487 18 E N 0.404 120.586 120.200 -0.029 0.000 2.371 18 E HA -0.143 4.207 4.350 0.000 0.000 0.194 18 E C 1.418 178.037 176.600 0.032 0.000 1.012 18 E CA 0.466 56.878 56.400 0.019 0.000 0.860 18 E CB 0.332 30.069 29.700 0.060 0.000 0.811 18 E HN 0.195 nan 8.360 nan 0.000 0.502 19 E N 0.492 120.709 120.200 0.028 0.000 2.030 19 E HA -0.087 4.263 4.350 0.000 0.000 0.189 19 E C 1.940 178.546 176.600 0.010 0.000 0.974 19 E CA 0.676 57.105 56.400 0.048 0.000 0.807 19 E CB -0.040 29.713 29.700 0.088 0.000 0.771 19 E HN -0.046 nan 8.360 nan 0.000 0.451 20 V N 2.063 121.961 119.914 -0.026 0.000 2.636 20 V HA -0.273 3.847 4.120 0.000 0.000 0.258 20 V C 1.520 177.605 176.094 -0.016 0.000 1.092 20 V CA 2.150 64.433 62.300 -0.029 0.000 1.110 20 V CB -0.559 31.232 31.823 -0.054 0.000 0.685 20 V HN 0.318 nan 8.190 nan 0.000 0.481 21 D N 0.117 120.510 120.400 -0.011 0.000 2.197 21 D HA 0.027 4.667 4.640 0.000 0.000 0.212 21 D C 2.305 178.608 176.300 0.004 0.000 0.963 21 D CA 1.370 55.367 54.000 -0.005 0.000 0.864 21 D CB -0.135 40.662 40.800 -0.004 0.000 1.009 21 D HN 0.422 nan 8.370 nan 0.000 0.479 22 A N 1.290 124.118 122.820 0.013 0.000 1.948 22 A HA -0.173 4.147 4.320 0.000 0.000 0.220 22 A C 2.312 179.906 177.584 0.016 0.000 1.177 22 A CA 1.054 53.102 52.037 0.018 0.000 0.636 22 A CB -0.728 18.290 19.000 0.030 0.000 0.815 22 A HN 0.190 nan 8.150 nan 0.000 0.449 23 I N -0.711 119.868 120.570 0.015 0.000 2.162 23 I HA -0.177 3.993 4.170 0.000 0.000 0.238 23 I C 2.243 178.364 176.117 0.007 0.000 1.076 23 I CA 1.106 62.413 61.300 0.012 0.000 1.353 23 I CB -0.570 37.437 38.000 0.011 0.000 1.063 23 I HN 0.118 nan 8.210 nan 0.000 0.408 24 V N 0.996 120.911 119.914 0.002 0.000 2.660 24 V HA -0.307 3.813 4.120 0.000 0.000 0.257 24 V C 2.412 178.507 176.094 0.002 0.000 1.088 24 V CA 1.962 64.262 62.300 -0.000 0.000 1.106 24 V CB -0.819 31.002 31.823 -0.004 0.000 0.686 24 V HN 0.478 nan 8.190 nan 0.000 0.481 25 E N -0.345 119.858 120.200 0.004 0.000 2.028 25 E HA -0.185 4.165 4.350 0.000 0.000 0.190 25 E C 2.317 178.920 176.600 0.005 0.000 0.984 25 E CA 1.286 57.689 56.400 0.005 0.000 0.800 25 E CB -0.108 29.596 29.700 0.007 0.000 0.758 25 E HN 0.528 nan 8.360 nan 0.000 0.448 26 M N 0.320 119.925 119.600 0.007 0.000 2.099 26 M HA -0.135 4.345 4.480 0.000 0.000 0.262 26 M C 2.324 178.627 176.300 0.005 0.000 1.067 26 M CA 1.227 56.531 55.300 0.007 0.000 1.124 26 M CB -0.237 32.368 32.600 0.009 0.000 1.353 26 M HN 0.205 nan 8.290 nan 0.000 0.410 27 I N -0.092 120.481 120.570 0.005 0.000 2.236 27 I HA -0.331 3.839 4.170 0.000 0.000 0.249 27 I C 2.232 178.351 176.117 0.003 0.000 1.102 27 I CA 1.469 62.772 61.300 0.004 0.000 1.365 27 I CB -0.521 37.480 38.000 0.002 0.000 1.051 27 I HN 0.410 nan 8.210 nan 0.000 0.420 28 E N 0.660 120.861 120.200 0.002 0.000 2.001 28 E HA -0.115 4.235 4.350 0.000 0.000 0.193 28 E C 1.407 178.009 176.600 0.002 0.000 0.994 28 E CA 1.234 57.635 56.400 0.002 0.000 0.815 28 E CB 0.065 29.766 29.700 0.001 0.000 0.770 28 E HN 0.519 nan 8.360 nan 0.000 0.453 64 N N 0.015 118.735 118.700 0.033 0.000 2.149 64 N HA -0.199 4.541 4.740 0.000 0.000 0.188 64 N C 1.378 176.896 175.510 0.014 0.000 1.019 64 N CA 1.923 54.986 53.050 0.021 0.000 0.857 64 N CB -0.030 38.468 38.487 0.018 0.000 0.997 64 N HN 0.650 nan 8.380 nan 0.000 0.426 65 T N -0.180 114.382 114.554 0.014 0.000 2.867 65 T HA -0.020 4.330 4.350 0.000 0.000 0.268 65 T C 1.819 176.514 174.700 -0.008 0.000 1.057 65 T CA 0.685 62.786 62.100 0.001 0.000 1.136 65 T CB -0.371 68.497 68.868 -0.001 0.000 0.874 65 T HN 0.152 nan 8.240 nan 0.000 0.466 66 L N -0.069 121.153 121.223 -0.001 0.000 2.418 66 L HA 0.239 4.579 4.340 0.000 0.000 0.218 66 L C 2.434 179.302 176.870 -0.002 0.000 1.125 66 L CA 0.438 55.271 54.840 -0.012 0.000 0.835 66 L CB -0.432 41.628 42.059 0.002 0.000 0.953 66 L HN 0.278 nan 8.230 nan 0.000 0.454 67 L N -0.808 120.419 121.223 0.007 0.000 2.130 67 L HA -0.055 4.285 4.340 0.000 0.000 0.200 67 L C 2.396 179.266 176.870 0.001 0.000 1.075 67 L CA 0.815 55.659 54.840 0.007 0.000 0.768 67 L CB -0.453 41.613 42.059 0.012 0.000 0.933 67 L HN 0.175 nan 8.230 nan 0.000 0.451 68 E N 0.331 120.531 120.200 -0.000 0.000 2.070 68 E HA -0.292 4.058 4.350 0.000 0.000 0.197 68 E C 2.177 178.772 176.600 -0.008 0.000 1.004 68 E CA 1.310 57.709 56.400 -0.003 0.000 0.805 68 E CB -0.123 29.575 29.700 -0.003 0.000 0.744 68 E HN 0.186 nan 8.360 nan 0.000 0.451 69 R N 1.110 121.602 120.500 -0.013 0.000 2.122 69 R HA -0.224 4.116 4.340 0.000 0.000 0.236 69 R C 2.163 178.453 176.300 -0.017 0.000 1.129 69 R CA 2.066 58.154 56.100 -0.021 0.000 0.925 69 R CB -0.973 29.307 30.300 -0.032 0.000 0.850 69 R HN 0.201 nan 8.270 nan 0.000 0.431 70 A N 0.357 123.169 122.820 -0.015 0.000 1.892 70 A HA -0.178 4.142 4.320 0.000 0.000 0.218 70 A C 2.368 179.947 177.584 -0.008 0.000 1.188 70 A CA 1.989 54.020 52.037 -0.011 0.000 0.631 70 A CB -0.850 18.146 19.000 -0.005 0.000 0.822 70 A HN 0.382 nan 8.150 nan 0.000 0.447 71 L N -0.666 120.554 121.223 -0.005 0.000 2.017 71 L HA -0.215 4.125 4.340 0.000 0.000 0.208 71 L C 2.162 179.028 176.870 -0.006 0.000 1.073 71 L CA 1.556 56.393 54.840 -0.004 0.000 0.745 71 L CB -0.942 41.116 42.059 -0.002 0.000 0.894 71 L HN 0.346 nan 8.230 nan 0.000 0.432 72 D N 0.358 120.754 120.400 -0.007 0.000 2.239 72 D HA -0.139 4.501 4.640 0.000 0.000 0.202 72 D C 0.442 176.737 176.300 -0.009 0.000 0.993 72 D CA 1.305 55.300 54.000 -0.008 0.000 0.874 72 D CB -0.066 40.727 40.800 -0.011 0.000 0.922 72 D HN 0.592 nan 8.370 nan 0.000 0.464 73 D N 0.000 120.394 120.400 -0.009 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.995 54.000 -0.009 0.000 0.000 73 D CB 0.000 40.793 40.800 -0.011 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000