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 1zav_1_V DATA FIRST_RESID 1 DATA SEQUENCE MTIDEIIEAI EKLTVSELAE LVKKLEDKFG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 T N 0.131 114.689 114.554 0.006 0.000 2.816 2 T HA 0.582 4.929 4.350 -0.005 0.000 0.282 2 T C 1.556 176.260 174.700 0.006 0.000 0.993 2 T CA -0.367 61.736 62.100 0.005 0.000 0.994 2 T CB 0.529 69.399 68.868 0.004 0.000 1.025 2 T HN 0.505 nan 8.240 nan 0.000 0.529 3 I N 1.305 121.877 120.570 0.004 0.000 2.118 3 I HA -0.231 3.936 4.170 -0.005 0.000 0.241 3 I C 2.132 178.252 176.117 0.005 0.000 1.070 3 I CA 1.956 63.258 61.300 0.004 0.000 1.327 3 I CB -0.471 37.529 38.000 0.001 0.000 1.034 3 I HN 0.705 nan 8.210 nan 0.000 0.405 4 D N 0.661 121.064 120.400 0.004 0.000 2.104 4 D HA -0.202 4.435 4.640 -0.005 0.000 0.194 4 D C 2.095 178.398 176.300 0.005 0.000 0.994 4 D CA 1.305 55.308 54.000 0.004 0.000 0.830 4 D CB -0.241 40.560 40.800 0.003 0.000 0.959 4 D HN 0.413 nan 8.370 nan 0.000 0.452 5 E N 0.013 120.217 120.200 0.005 0.000 2.110 5 E HA -0.136 4.211 4.350 -0.005 0.000 0.193 5 E C 2.210 178.815 176.600 0.008 0.000 0.988 5 E CA 0.544 56.948 56.400 0.006 0.000 0.804 5 E CB -0.070 29.634 29.700 0.006 0.000 0.745 5 E HN 0.365 nan 8.360 nan 0.000 0.458 6 I N 0.916 121.492 120.570 0.010 0.000 2.142 6 I HA -0.291 3.876 4.170 -0.005 0.000 0.240 6 I C 2.383 178.507 176.117 0.012 0.000 1.078 6 I CA 1.153 62.461 61.300 0.013 0.000 1.343 6 I CB -0.306 37.703 38.000 0.016 0.000 1.046 6 I HN 0.102 nan 8.210 nan 0.000 0.405 7 I N 0.644 121.220 120.570 0.010 0.000 2.264 7 I HA -0.290 3.877 4.170 -0.005 0.000 0.248 7 I C 2.458 178.580 176.117 0.008 0.000 1.111 7 I CA 1.541 62.847 61.300 0.009 0.000 1.382 7 I CB -0.454 37.550 38.000 0.007 0.000 1.060 7 I HN 0.281 nan 8.210 nan 0.000 0.418 8 E N 0.959 121.163 120.200 0.007 0.000 2.047 8 E HA -0.200 4.147 4.350 -0.005 0.000 0.191 8 E C 2.391 178.995 176.600 0.007 0.000 0.987 8 E CA 1.292 57.695 56.400 0.006 0.000 0.799 8 E CB -0.217 29.486 29.700 0.005 0.000 0.752 8 E HN 0.524 nan 8.360 nan 0.000 0.449 9 A N 1.173 123.998 122.820 0.008 0.000 1.933 9 A HA -0.165 4.152 4.320 -0.005 0.000 0.218 9 A C 2.163 179.752 177.584 0.008 0.000 1.175 9 A CA 1.012 53.054 52.037 0.008 0.000 0.628 9 A CB -0.548 18.458 19.000 0.009 0.000 0.814 9 A HN 0.138 nan 8.150 nan 0.000 0.444 10 I N 0.375 120.951 120.570 0.010 0.000 2.179 10 I HA -0.267 3.900 4.170 -0.005 0.000 0.242 10 I C 2.451 178.573 176.117 0.009 0.000 1.088 10 I CA 1.741 63.047 61.300 0.011 0.000 1.357 10 I CB -0.411 37.597 38.000 0.014 0.000 1.051 10 I HN 0.598 nan 8.210 nan 0.000 0.409 11 E N 1.156 121.360 120.200 0.008 0.000 2.478 11 E HA -0.170 4.177 4.350 -0.005 0.000 0.198 11 E C 1.486 178.089 176.600 0.005 0.000 1.046 11 E CA 0.628 57.032 56.400 0.006 0.000 0.870 11 E CB -0.167 29.536 29.700 0.006 0.000 0.818 11 E HN 0.491 nan 8.360 nan 0.000 0.527 12 K N 0.617 121.020 120.400 0.005 0.000 2.367 12 K HA 0.210 4.527 4.320 -0.005 0.000 0.194 12 K C 0.460 177.062 176.600 0.004 0.000 1.027 12 K CA -0.152 56.137 56.287 0.004 0.000 1.075 12 K CB 0.369 32.871 32.500 0.004 0.000 0.845 12 K HN 0.108 nan 8.250 nan 0.000 0.529 13 L N 2.172 123.397 121.223 0.005 0.000 2.439 13 L HA 0.035 4.372 4.340 -0.005 0.000 0.269 13 L C 1.173 178.046 176.870 0.003 0.000 1.179 13 L CA -0.256 54.587 54.840 0.004 0.000 0.828 13 L CB 0.433 42.495 42.059 0.005 0.000 1.106 13 L HN 0.201 nan 8.230 nan 0.000 0.467 14 T N -1.070 113.486 114.554 0.002 0.000 2.732 14 T HA 0.151 4.498 4.350 -0.005 0.000 0.287 14 T C 1.249 175.950 174.700 0.002 0.000 0.993 14 T CA -0.831 61.270 62.100 0.002 0.000 0.966 14 T CB 1.024 69.893 68.868 0.001 0.000 1.047 14 T HN 0.257 nan 8.240 nan 0.000 0.527 15 V N 0.835 120.751 119.914 0.002 0.000 2.358 15 V HA -0.133 3.984 4.120 -0.005 0.000 0.246 15 V C 3.082 179.177 176.094 0.001 0.000 1.047 15 V CA 2.272 64.573 62.300 0.002 0.000 1.035 15 V CB -1.090 30.734 31.823 0.002 0.000 0.658 15 V HN 1.076 nan 8.190 nan 0.000 0.452 16 S N -0.451 115.249 115.700 0.000 0.000 2.368 16 S HA -0.237 4.230 4.470 -0.005 0.000 0.225 16 S C 1.957 176.557 174.600 -0.001 0.000 1.030 16 S CA 1.968 60.167 58.200 -0.001 0.000 0.999 16 S CB -0.230 62.969 63.200 -0.001 0.000 0.844 16 S HN 0.720 nan 8.310 nan 0.000 0.459 17 E N 0.597 120.797 120.200 -0.000 0.000 2.077 17 E HA -0.098 4.249 4.350 -0.005 0.000 0.193 17 E C 2.146 178.746 176.600 0.001 0.000 0.989 17 E CA 1.199 57.598 56.400 -0.000 0.000 0.800 17 E CB -0.292 29.409 29.700 0.001 0.000 0.746 17 E HN 0.502 nan 8.360 nan 0.000 0.452 18 L N 0.526 121.750 121.223 0.002 0.000 2.083 18 L HA -0.156 4.181 4.340 -0.005 0.000 0.209 18 L C 2.348 179.221 176.870 0.004 0.000 1.083 18 L CA 1.229 56.071 54.840 0.005 0.000 0.752 18 L CB -0.201 41.861 42.059 0.005 0.000 0.899 18 L HN 0.113 nan 8.230 nan 0.000 0.433 19 A N -0.584 122.237 122.820 0.002 0.000 1.930 19 A HA -0.270 4.047 4.320 -0.005 0.000 0.217 19 A C 2.207 179.790 177.584 -0.002 0.000 1.175 19 A CA 1.763 53.801 52.037 0.001 0.000 0.627 19 A CB -0.568 18.432 19.000 -0.000 0.000 0.815 19 A HN 0.603 nan 8.150 nan 0.000 0.443 20 E N -0.554 119.643 120.200 -0.004 0.000 2.077 20 E HA -0.194 4.153 4.350 -0.005 0.000 0.193 20 E C 1.918 178.512 176.600 -0.011 0.000 0.989 20 E CA 1.294 57.689 56.400 -0.009 0.000 0.800 20 E CB -0.178 29.517 29.700 -0.008 0.000 0.746 20 E HN 0.461 nan 8.360 nan 0.000 0.452 21 L N 0.535 121.755 121.223 -0.005 0.000 2.017 21 L HA -0.162 4.175 4.340 -0.005 0.000 0.208 21 L C 2.268 179.138 176.870 -0.000 0.000 1.073 21 L CA 1.435 56.274 54.840 -0.002 0.000 0.745 21 L CB -0.541 41.522 42.059 0.007 0.000 0.894 21 L HN 0.022 nan 8.230 nan 0.000 0.432 22 V N -0.100 119.817 119.914 0.005 0.000 2.343 22 V HA -0.309 3.808 4.120 -0.005 0.000 0.247 22 V C 2.591 178.685 176.094 -0.000 0.000 1.051 22 V CA 2.192 64.498 62.300 0.010 0.000 1.036 22 V CB -0.732 31.098 31.823 0.011 0.000 0.654 22 V HN 0.480 nan 8.190 nan 0.000 0.451 23 K N -0.064 120.331 120.400 -0.009 0.000 2.097 23 K HA -0.151 4.166 4.320 -0.005 0.000 0.205 23 K C 2.242 178.820 176.600 -0.038 0.000 1.050 23 K CA 1.230 57.507 56.287 -0.018 0.000 0.938 23 K CB -0.208 32.282 32.500 -0.016 0.000 0.718 23 K HN 0.409 nan 8.250 nan 0.000 0.442 24 K N 0.478 120.850 120.400 -0.047 0.000 2.097 24 K HA -0.090 4.227 4.320 -0.005 0.000 0.205 24 K C 1.983 178.502 176.600 -0.135 0.000 1.050 24 K CA 0.725 56.963 56.287 -0.082 0.000 0.938 24 K CB -0.046 32.411 32.500 -0.071 0.000 0.718 24 K HN -0.032 nan 8.250 nan 0.000 0.442 25 L N 1.719 122.885 121.223 -0.095 0.000 2.083 25 L HA -0.145 4.192 4.340 -0.005 0.000 0.209 25 L C 2.141 178.956 176.870 -0.092 0.000 1.083 25 L CA 1.669 56.445 54.840 -0.106 0.000 0.752 25 L CB -0.588 41.501 42.059 0.050 0.000 0.899 25 L HN 0.189 nan 8.230 nan 0.000 0.433 26 E N -0.720 119.458 120.200 -0.037 0.000 2.077 26 E HA -0.232 4.115 4.350 -0.005 0.000 0.193 26 E C 1.582 178.155 176.600 -0.045 0.000 0.989 26 E CA 1.395 57.788 56.400 -0.010 0.000 0.800 26 E CB 0.155 29.852 29.700 -0.005 0.000 0.746 26 E HN 0.453 nan 8.360 nan 0.000 0.452 27 D N -0.092 120.256 120.400 -0.087 0.000 2.183 27 D HA -0.090 4.547 4.640 -0.005 0.000 0.203 27 D C 1.651 177.858 176.300 -0.155 0.000 0.969 27 D CA 0.882 54.825 54.000 -0.095 0.000 0.842 27 D CB 0.027 40.774 40.800 -0.088 0.000 0.957 27 D HN 0.141 nan 8.370 nan 0.000 0.484 28 K N -0.617 119.596 120.400 -0.312 0.000 2.116 28 K HA 0.041 4.358 4.320 -0.005 0.000 0.203 28 K C 0.573 176.889 176.600 -0.474 0.000 1.052 28 K CA 0.583 56.547 56.287 -0.537 0.000 0.952 28 K CB 0.241 32.136 32.500 -1.009 0.000 0.729 28 K HN 0.147 nan 8.250 nan 0.000 0.446 29 F N 0.160 120.110 119.950 -0.000 0.000 2.575 29 F HA 0.417 4.944 4.527 -0.000 0.000 0.330 29 F C 1.094 176.894 175.800 -0.000 0.000 1.056 29 F CA -0.919 57.081 58.000 -0.000 0.000 0.964 29 F CB 1.359 40.359 39.000 -0.000 0.000 1.258 29 F HN 0.166 nan 8.300 nan 0.000 0.484 30 G N 0.000 108.925 108.800 0.208 0.000 5.446 30 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 30 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 30 G CA 0.000 45.164 45.100 0.107 0.000 0.502 30 G HN 0.000 nan 8.290 nan 0.000 0.925