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 1eze_18_A DATA FIRST_RESID 1 DATA SEQUENCE APDVSSALDK LKEFGNTLED KAWEVINRIK QSEFPAKT 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 P HA 0.334 4.754 4.420 -0.000 0.000 0.295 2 P C -1.994 175.306 177.300 0.000 0.000 1.354 2 P CA -0.822 62.278 63.100 -0.000 0.000 0.814 2 P CB 0.611 32.311 31.700 -0.000 0.000 0.935 3 D N 2.502 122.902 120.400 0.000 0.000 2.487 3 D HA 0.097 4.722 4.640 0.000 0.015 0.262 3 D C 0.395 176.695 176.300 0.001 0.000 1.130 3 D CA -2.146 51.855 54.000 0.000 0.000 1.038 3 D CB 3.462 44.262 40.800 0.000 0.000 1.142 3 D HN -0.357 8.040 8.370 0.000 -0.026 0.575 4 V N 0.050 119.964 119.914 0.001 0.000 2.343 4 V HA -0.316 3.805 4.120 0.001 0.000 0.247 4 V C 0.428 176.523 176.094 0.001 0.000 1.051 4 V CA 3.610 65.910 62.300 0.001 0.000 1.036 4 V CB 0.486 32.309 31.823 0.001 0.000 0.654 4 V HN -0.278 7.932 8.190 0.001 -0.020 0.451 5 S N 0.745 116.445 115.700 0.001 0.000 3.150 5 S HA -0.138 4.332 4.470 0.001 0.000 0.252 5 S C -0.426 174.175 174.600 0.001 0.000 1.061 5 S CA 2.181 60.381 58.200 0.001 0.000 1.201 5 S CB -1.386 61.814 63.200 0.000 0.000 0.905 5 S HN -0.066 8.277 8.310 0.001 -0.033 0.498 6 S N -2.244 113.456 115.700 0.001 0.000 4.641 6 S HA -0.102 4.369 4.470 0.001 0.000 0.041 6 S C -1.924 172.676 174.600 0.001 0.000 0.861 6 S CA 0.751 58.952 58.200 0.001 0.000 0.885 6 S CB -0.122 63.078 63.200 0.001 0.000 0.429 6 S HN 0.405 8.542 8.310 0.001 0.174 0.797 7 A N -1.225 121.596 122.820 0.002 0.000 2.504 7 A HA 0.207 4.528 4.320 0.001 0.000 0.263 7 A C -1.371 176.215 177.584 0.003 0.000 0.885 7 A CA 0.902 52.940 52.037 0.002 0.000 1.086 7 A CB 0.888 19.889 19.000 0.001 0.000 1.203 7 A HN -0.360 7.740 8.150 0.002 0.050 0.496 8 L N -5.273 115.952 121.223 0.004 0.000 2.966 8 L HA 0.444 4.787 4.340 0.007 0.000 0.262 8 L C -0.138 176.737 176.870 0.008 0.000 1.165 8 L CA 0.041 54.885 54.840 0.006 0.000 0.978 8 L CB 0.524 42.586 42.059 0.006 0.000 1.337 8 L HN -0.335 7.825 8.230 0.003 0.072 0.563 9 D N 1.464 121.868 120.400 0.007 0.000 2.219 9 D HA -0.169 4.475 4.640 0.007 0.000 0.205 9 D C 1.878 178.186 176.300 0.012 0.000 0.970 9 D CA 2.593 56.598 54.000 0.008 0.000 0.851 9 D CB -0.475 40.328 40.800 0.005 0.000 0.943 9 D HN 0.332 8.657 8.370 0.005 0.047 0.488 10 K N -1.107 119.300 120.400 0.012 0.000 1.980 10 K HA -0.159 4.172 4.320 0.018 0.000 0.208 10 K C 1.817 178.435 176.600 0.029 0.000 1.043 10 K CA 2.595 58.892 56.287 0.017 0.000 0.938 10 K CB -0.390 32.115 32.500 0.009 0.000 0.724 10 K HN -0.178 8.046 8.250 0.009 0.032 0.438 11 L N -0.717 120.521 121.223 0.025 0.000 2.043 11 L HA -0.289 4.084 4.340 0.056 0.000 0.212 11 L C 1.506 178.412 176.870 0.060 0.000 1.075 11 L CA 2.442 57.308 54.840 0.043 0.000 0.752 11 L CB -0.984 41.090 42.059 0.025 0.000 0.891 11 L HN -0.204 8.035 8.230 0.014 0.000 0.432 12 K N -1.596 118.826 120.400 0.035 0.000 2.113 12 K HA -0.435 3.901 4.320 0.027 0.000 0.208 12 K C 1.824 178.441 176.600 0.029 0.000 1.047 12 K CA 3.316 59.619 56.287 0.027 0.000 0.928 12 K CB -0.359 32.150 32.500 0.014 0.000 0.716 12 K HN -0.255 8.004 8.250 0.026 0.007 0.446 13 E N -2.656 117.565 120.200 0.034 0.000 2.152 13 E HA -0.249 4.110 4.350 0.015 0.000 0.192 13 E C 1.669 178.294 176.600 0.042 0.000 0.983 13 E CA 2.464 58.882 56.400 0.030 0.000 0.818 13 E CB 0.189 29.907 29.700 0.030 0.000 0.758 13 E HN -0.424 7.828 8.360 0.035 0.129 0.467 14 F N 0.806 120.761 119.950 0.008 0.000 2.134 14 F HA -0.268 4.266 4.527 0.011 0.000 0.299 14 F C 1.110 176.920 175.800 0.016 0.000 1.097 14 F CA 2.861 60.868 58.000 0.011 0.000 1.264 14 F CB 0.089 39.096 39.000 0.011 0.000 1.001 14 F HN -0.630 7.591 8.300 0.112 0.147 0.479 15 G N -5.162 103.644 108.800 0.010 0.000 2.848 15 G HA2 -0.269 3.699 3.960 -0.063 0.000 0.208 15 G HA3 -0.269 3.757 3.960 0.022 -0.053 0.208 15 G C -0.107 174.775 174.900 -0.030 0.000 1.152 15 G CA 0.673 45.761 45.100 -0.020 0.000 0.789 15 G HN 0.025 8.355 8.290 0.077 0.006 0.531 16 N N 0.164 118.846 118.700 -0.030 0.000 2.245 16 N HA -0.045 4.680 4.740 -0.026 0.000 0.185 16 N C 1.294 176.787 175.510 -0.029 0.000 1.036 16 N CA 1.707 54.742 53.050 -0.025 0.000 0.857 16 N CB 0.743 39.222 38.487 -0.014 0.000 1.015 16 N HN -0.571 7.633 8.380 -0.023 0.163 0.436 17 T N 1.940 116.472 114.554 -0.036 0.000 6.226 17 T HA -0.235 4.105 4.350 -0.017 0.000 0.387 17 T C 1.783 176.461 174.700 -0.037 0.000 0.840 17 T CA 2.620 64.702 62.100 -0.030 0.000 0.988 17 T CB 0.158 69.010 68.868 -0.026 0.000 0.954 17 T HN -0.374 7.845 8.240 -0.035 0.000 0.284 18 L N 0.659 121.855 121.223 -0.045 0.000 2.195 18 L HA -0.473 3.860 4.340 -0.012 0.000 0.225 18 L C 1.276 178.134 176.870 -0.020 0.000 1.096 18 L CA 2.780 57.599 54.840 -0.035 0.000 0.814 18 L CB -0.133 41.893 42.059 -0.055 0.000 0.901 18 L HN 0.081 8.284 8.230 -0.044 0.000 0.446 19 E N -1.363 118.809 120.200 -0.046 0.000 2.013 19 E HA -0.546 3.825 4.350 0.035 0.000 0.202 19 E C 1.834 178.486 176.600 0.086 0.000 1.018 19 E CA 3.511 59.922 56.400 0.018 0.000 0.834 19 E CB -0.667 29.030 29.700 -0.004 0.000 0.770 19 E HN -0.422 7.853 8.360 -0.106 0.022 0.459 20 D N -1.673 118.757 120.400 0.049 0.000 2.239 20 D HA -0.280 4.406 4.640 0.075 0.000 0.202 20 D C 2.432 178.798 176.300 0.109 0.000 0.993 20 D CA 3.269 57.309 54.000 0.066 0.000 0.874 20 D CB -0.079 40.727 40.800 0.010 0.000 0.922 20 D HN -0.319 8.057 8.370 0.010 0.000 0.464 21 K N -0.823 119.621 120.400 0.073 0.000 2.062 21 K HA -0.244 4.113 4.320 0.061 0.000 0.205 21 K C 1.686 178.332 176.600 0.077 0.000 1.051 21 K CA 2.529 58.853 56.287 0.062 0.000 0.941 21 K CB -0.038 32.479 32.500 0.029 0.000 0.719 21 K HN -0.737 7.365 8.250 0.046 0.176 0.440 22 A N -0.999 121.866 122.820 0.076 0.000 1.883 22 A HA -0.264 4.057 4.320 0.001 0.000 0.217 22 A C 2.067 179.670 177.584 0.032 0.000 1.186 22 A CA 3.025 55.084 52.037 0.035 0.000 0.624 22 A CB -1.026 17.991 19.000 0.028 0.000 0.822 22 A HN -0.041 8.060 8.150 0.074 0.094 0.444 23 W N -2.395 118.898 121.300 -0.013 0.000 2.402 23 W HA -0.355 4.301 4.660 -0.007 0.000 0.286 23 W C 2.628 179.142 176.519 -0.008 0.000 1.221 23 W CA 3.577 60.917 57.345 -0.009 0.000 1.257 23 W CB 0.199 29.653 29.460 -0.009 0.000 1.120 23 W HN -0.301 8.093 8.180 0.355 -0.001 0.551 24 E N -0.538 119.802 120.200 0.233 0.000 2.204 24 E HA -0.286 4.159 4.350 0.158 0.000 0.195 24 E C 2.271 178.912 176.600 0.069 0.000 0.990 24 E CA 2.969 59.451 56.400 0.136 0.000 0.821 24 E CB -0.423 29.331 29.700 0.090 0.000 0.750 24 E HN -0.254 8.107 8.360 0.226 0.135 0.477 25 V N 0.003 119.936 119.914 0.032 0.000 2.719 25 V HA -0.279 3.841 4.120 -0.001 0.000 0.252 25 V C 0.934 177.004 176.094 -0.040 0.000 1.065 25 V CA 2.066 64.359 62.300 -0.011 0.000 1.086 25 V CB -0.129 31.675 31.823 -0.031 0.000 0.700 25 V HN -0.393 7.648 8.190 0.041 0.173 0.467 26 I N -0.945 119.581 120.570 -0.072 0.000 2.567 26 I HA -0.500 3.589 4.170 -0.135 0.000 0.257 26 I C 1.521 177.618 176.117 -0.034 0.000 1.184 26 I CA 3.489 64.718 61.300 -0.118 0.000 1.451 26 I CB -0.801 37.037 38.000 -0.270 0.000 1.089 26 I HN -0.395 7.618 8.210 -0.065 0.158 0.441 27 N N -1.281 117.427 118.700 0.014 0.000 2.415 27 N HA -0.101 4.659 4.740 0.032 0.000 0.176 27 N C 1.399 176.917 175.510 0.014 0.000 1.042 27 N CA 2.453 55.521 53.050 0.031 0.000 0.902 27 N CB 0.421 38.942 38.487 0.056 0.000 0.986 27 N HN -0.440 7.789 8.380 0.028 0.168 0.447 28 R N -1.061 119.441 120.500 0.004 0.000 2.246 28 R HA 0.052 4.395 4.340 0.005 0.000 0.199 28 R C 1.223 177.518 176.300 -0.009 0.000 0.984 28 R CA 2.017 58.116 56.100 -0.000 0.000 1.015 28 R CB -0.132 30.167 30.300 -0.002 0.000 0.930 28 R HN -0.173 7.928 8.270 0.001 0.169 0.475 29 I N -1.994 118.564 120.570 -0.019 0.000 3.339 29 I HA -0.014 4.144 4.170 -0.021 0.000 0.285 29 I C 0.414 176.528 176.117 -0.005 0.000 1.201 29 I CA 1.585 62.869 61.300 -0.026 0.000 1.434 29 I CB 1.116 39.079 38.000 -0.061 0.000 1.152 29 I HN -0.142 7.913 8.210 -0.024 0.141 0.443 30 K N -0.597 119.799 120.400 -0.005 0.000 2.103 30 K HA -0.291 4.043 4.320 0.024 0.000 0.204 30 K C 2.044 178.652 176.600 0.013 0.000 1.052 30 K CA 3.284 59.577 56.287 0.009 0.000 0.945 30 K CB -0.082 32.418 32.500 0.000 0.000 0.722 30 K HN -0.264 7.872 8.250 -0.015 0.104 0.443 31 Q N -2.137 117.670 119.800 0.011 0.000 2.230 31 Q HA -0.154 4.193 4.340 0.012 0.000 0.202 31 Q C 1.294 177.300 176.000 0.010 0.000 0.963 31 Q CA 2.473 58.283 55.803 0.011 0.000 0.866 31 Q CB -0.488 28.257 28.738 0.012 0.000 0.931 31 Q HN -0.489 7.786 8.270 0.009 0.000 0.452 32 S N -3.333 112.372 115.700 0.010 0.000 2.517 32 S HA -0.066 4.408 4.470 0.008 0.000 0.214 32 S C -0.675 173.934 174.600 0.014 0.000 0.991 32 S CA 0.187 58.393 58.200 0.009 0.000 0.906 32 S CB 0.233 63.437 63.200 0.006 0.000 0.789 32 S HN -0.347 7.858 8.310 0.008 0.111 0.513 33 E N -3.269 116.944 120.200 0.021 0.000 3.711 33 E HA -0.326 4.004 4.350 0.035 0.041 0.148 33 E C -0.656 175.996 176.600 0.087 0.000 0.674 33 E CA 0.681 57.103 56.400 0.037 0.000 2.905 33 E CB -1.363 28.356 29.700 0.032 0.000 1.330 33 E HN -0.536 7.670 8.360 0.019 0.166 0.733 34 F N 1.718 121.658 119.950 -0.017 0.000 2.738 34 F HA -0.181 4.334 4.527 -0.019 0.000 0.232 34 F C -1.951 173.839 175.800 -0.017 0.000 1.025 34 F CA -0.437 57.551 58.000 -0.020 0.000 0.895 34 F CB -1.258 37.726 39.000 -0.027 0.000 0.839 34 F HN -0.551 7.617 8.300 0.056 0.166 0.850 35 P HA -0.086 4.296 4.420 -0.064 0.000 0.241 35 P C -1.078 176.200 177.300 -0.036 0.000 1.191 35 P CA 0.276 63.356 63.100 -0.034 0.000 0.771 35 P CB -0.123 31.571 31.700 -0.011 0.000 0.929 36 A N -1.427 121.385 122.820 -0.013 0.000 1.965 36 A HA -0.351 3.977 4.320 0.013 0.000 0.254 36 A C 0.235 177.812 177.584 -0.012 0.000 1.244 36 A CA 1.025 53.061 52.037 -0.001 0.000 0.792 36 A CB -1.800 17.199 19.000 -0.002 0.000 1.075 36 A HN -0.053 7.980 8.150 0.010 0.123 0.334 37 K N 0.127 120.520 120.400 -0.012 0.000 2.764 37 K HA -0.112 4.331 4.320 -0.018 -0.133 0.324 37 K C -0.031 176.564 176.600 -0.009 0.000 1.041 37 K CA 1.572 57.851 56.287 -0.013 0.000 1.188 37 K CB 0.638 33.132 32.500 -0.011 0.000 1.312 37 K HN -0.305 7.833 8.250 -0.010 0.106 0.525 38 T N 0.000 114.550 114.554 -0.007 0.000 0.000 38 T HA 0.000 4.347 4.350 -0.005 0.000 0.000 38 T CA 0.000 62.097 62.100 -0.005 0.000 0.000 38 T CB 0.000 68.865 68.868 -0.005 0.000 0.000 38 T HN 0.000 8.171 8.240 -0.008 0.065 0.000