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_U 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.605 32.600 0.007 0.000 1.302 2 T N 0.846 115.401 114.554 0.003 0.000 2.824 2 T HA 0.458 4.807 4.350 -0.000 0.000 0.277 2 T C 1.431 176.131 174.700 0.000 0.000 0.975 2 T CA -0.519 61.582 62.100 0.001 0.000 0.966 2 T CB 0.856 69.724 68.868 0.000 0.000 1.054 2 T HN 0.537 nan 8.240 nan 0.000 0.533 3 I N 0.593 121.162 120.570 -0.002 0.000 2.127 3 I HA -0.209 3.961 4.170 -0.000 0.000 0.241 3 I C 2.044 178.160 176.117 -0.002 0.000 1.075 3 I CA 1.442 62.740 61.300 -0.003 0.000 1.334 3 I CB -0.234 37.762 38.000 -0.006 0.000 1.040 3 I HN 0.568 nan 8.210 nan 0.000 0.405 4 D N 0.507 120.906 120.400 -0.002 0.000 2.178 4 D HA -0.174 4.465 4.640 -0.000 0.000 0.201 4 D C 2.094 178.394 176.300 0.001 0.000 0.980 4 D CA 1.082 55.082 54.000 -0.001 0.000 0.842 4 D CB -0.182 40.618 40.800 -0.001 0.000 0.948 4 D HN 0.434 nan 8.370 nan 0.000 0.472 5 E N -0.095 120.106 120.200 0.001 0.000 2.107 5 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 5 E C 2.238 178.841 176.600 0.004 0.000 0.982 5 E CA 0.267 56.669 56.400 0.003 0.000 0.809 5 E CB 0.103 29.805 29.700 0.003 0.000 0.756 5 E HN 0.297 nan 8.360 nan 0.000 0.459 6 I N 0.932 121.505 120.570 0.004 0.000 2.202 6 I HA -0.268 3.901 4.170 -0.000 0.000 0.242 6 I C 2.281 178.402 176.117 0.006 0.000 1.091 6 I CA 1.063 62.367 61.300 0.006 0.000 1.368 6 I CB -0.160 37.843 38.000 0.006 0.000 1.058 6 I HN 0.124 nan 8.210 nan 0.000 0.410 7 I N 0.364 120.936 120.570 0.003 0.000 2.252 7 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 7 I C 2.555 178.674 176.117 0.004 0.000 1.102 7 I CA 1.178 62.480 61.300 0.003 0.000 1.385 7 I CB -0.312 37.689 38.000 0.001 0.000 1.064 7 I HN 0.207 nan 8.210 nan 0.000 0.414 8 E N 1.454 121.656 120.200 0.003 0.000 2.110 8 E HA -0.196 4.153 4.350 -0.000 0.000 0.193 8 E C 2.117 178.720 176.600 0.004 0.000 0.988 8 E CA 1.639 58.041 56.400 0.003 0.000 0.804 8 E CB -0.155 29.546 29.700 0.003 0.000 0.745 8 E HN 0.422 nan 8.360 nan 0.000 0.458 9 A N 0.316 123.140 122.820 0.006 0.000 1.902 9 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 9 A C 2.339 179.928 177.584 0.008 0.000 1.181 9 A CA 1.479 53.520 52.037 0.007 0.000 0.623 9 A CB -0.656 18.349 19.000 0.008 0.000 0.818 9 A HN 0.339 nan 8.150 nan 0.000 0.443 10 I N -0.354 120.220 120.570 0.008 0.000 2.252 10 I HA -0.246 3.923 4.170 -0.000 0.000 0.245 10 I C 2.371 178.492 176.117 0.007 0.000 1.102 10 I CA 1.480 62.786 61.300 0.009 0.000 1.385 10 I CB -0.459 37.547 38.000 0.010 0.000 1.064 10 I HN 0.419 nan 8.210 nan 0.000 0.414 11 E N 0.853 121.056 120.200 0.006 0.000 2.209 11 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 11 E C 1.932 178.535 176.600 0.004 0.000 0.993 11 E CA 0.993 57.396 56.400 0.005 0.000 0.819 11 E CB -0.046 29.656 29.700 0.003 0.000 0.745 11 E HN 0.464 nan 8.360 nan 0.000 0.477 12 K N 0.280 120.683 120.400 0.005 0.000 2.365 12 K HA 0.074 4.394 4.320 -0.000 0.000 0.197 12 K C 0.612 177.215 176.600 0.005 0.000 1.042 12 K CA -0.002 56.287 56.287 0.004 0.000 0.987 12 K CB 0.173 32.675 32.500 0.004 0.000 0.779 12 K HN 0.059 nan 8.250 nan 0.000 0.484 13 L N 2.005 123.232 121.223 0.006 0.000 2.467 13 L HA -0.002 4.338 4.340 -0.000 0.000 0.270 13 L C 1.032 177.905 176.870 0.005 0.000 1.205 13 L CA -0.216 54.628 54.840 0.006 0.000 0.828 13 L CB 0.277 42.341 42.059 0.007 0.000 1.101 13 L HN 0.211 nan 8.230 nan 0.000 0.479 14 T N -1.356 113.200 114.554 0.005 0.000 2.788 14 T HA 0.169 4.519 4.350 -0.000 0.000 0.287 14 T C 1.233 175.935 174.700 0.005 0.000 1.007 14 T CA -0.942 61.160 62.100 0.004 0.000 1.005 14 T CB 1.278 70.148 68.868 0.003 0.000 1.012 14 T HN 0.268 nan 8.240 nan 0.000 0.530 15 V N 1.341 121.257 119.914 0.004 0.000 2.407 15 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 15 V C 2.962 179.059 176.094 0.005 0.000 1.055 15 V CA 2.217 64.519 62.300 0.005 0.000 1.049 15 V CB -1.136 30.690 31.823 0.004 0.000 0.662 15 V HN 1.014 nan 8.190 nan 0.000 0.455 16 S N -0.559 115.143 115.700 0.004 0.000 2.383 16 S HA -0.202 4.268 4.470 -0.000 0.000 0.227 16 S C 1.924 176.527 174.600 0.004 0.000 1.026 16 S CA 1.413 59.615 58.200 0.004 0.000 0.981 16 S CB -0.220 62.982 63.200 0.003 0.000 0.818 16 S HN 0.690 nan 8.310 nan 0.000 0.472 17 E N 0.552 120.755 120.200 0.005 0.000 2.150 17 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 17 E C 2.018 178.623 176.600 0.008 0.000 0.985 17 E CA 0.600 57.004 56.400 0.006 0.000 0.814 17 E CB -0.160 29.544 29.700 0.006 0.000 0.752 17 E HN 0.266 nan 8.360 nan 0.000 0.466 18 L N 0.865 122.093 121.223 0.008 0.000 2.046 18 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 18 L C 2.184 179.060 176.870 0.011 0.000 1.077 18 L CA 1.989 56.835 54.840 0.010 0.000 0.747 18 L CB -0.531 41.533 42.059 0.009 0.000 0.896 18 L HN 0.026 nan 8.230 nan 0.000 0.432 19 A N -1.072 121.753 122.820 0.009 0.000 1.972 19 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 19 A C 2.210 179.799 177.584 0.008 0.000 1.169 19 A CA 1.603 53.645 52.037 0.009 0.000 0.635 19 A CB -0.552 18.452 19.000 0.006 0.000 0.810 19 A HN 0.539 nan 8.150 nan 0.000 0.446 20 E N -0.566 119.638 120.200 0.007 0.000 2.072 20 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 20 E C 1.999 178.604 176.600 0.008 0.000 0.985 20 E CA 1.176 57.579 56.400 0.005 0.000 0.801 20 E CB -0.370 29.332 29.700 0.004 0.000 0.750 20 E HN 0.534 nan 8.360 nan 0.000 0.452 21 L N 0.685 121.915 121.223 0.013 0.000 2.046 21 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 21 L C 2.284 179.171 176.870 0.027 0.000 1.077 21 L CA 1.342 56.194 54.840 0.020 0.000 0.747 21 L CB -0.589 41.484 42.059 0.022 0.000 0.896 21 L HN -0.112 nan 8.230 nan 0.000 0.432 22 V N 0.110 120.039 119.914 0.025 0.000 2.343 22 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 22 V C 2.770 178.879 176.094 0.026 0.000 1.051 22 V CA 1.945 64.263 62.300 0.030 0.000 1.036 22 V CB -0.867 30.970 31.823 0.023 0.000 0.654 22 V HN 0.478 nan 8.190 nan 0.000 0.451 23 K N 0.742 121.150 120.400 0.014 0.000 2.097 23 K HA -0.144 4.175 4.320 -0.000 0.000 0.205 23 K C 2.044 178.641 176.600 -0.005 0.000 1.050 23 K CA 1.464 57.754 56.287 0.005 0.000 0.938 23 K CB -0.188 32.312 32.500 0.000 0.000 0.718 23 K HN 0.417 nan 8.250 nan 0.000 0.442 24 K N 0.371 120.768 120.400 -0.004 0.000 2.439 24 K HA 0.023 4.343 4.320 -0.000 0.000 0.197 24 K C 1.909 178.489 176.600 -0.033 0.000 1.041 24 K CA 0.418 56.691 56.287 -0.023 0.000 0.970 24 K CB 0.194 32.685 32.500 -0.015 0.000 0.773 24 K HN 0.142 nan 8.250 nan 0.000 0.479 25 L N -0.192 121.042 121.223 0.019 0.000 2.425 25 L HA 0.016 4.355 4.340 -0.000 0.000 0.215 25 L C 1.889 178.805 176.870 0.076 0.000 1.065 25 L CA 0.438 55.332 54.840 0.090 0.000 0.842 25 L CB -0.055 42.110 42.059 0.176 0.000 1.033 25 L HN 0.127 nan 8.230 nan 0.000 0.474 26 E N 0.605 120.831 120.200 0.044 0.000 2.110 26 E HA -0.214 4.135 4.350 -0.000 0.000 0.193 26 E C 1.398 177.998 176.600 0.000 0.000 0.988 26 E CA 1.332 57.754 56.400 0.037 0.000 0.804 26 E CB 0.082 29.795 29.700 0.023 0.000 0.745 26 E HN 0.466 nan 8.360 nan 0.000 0.458 27 D N 0.496 120.870 120.400 -0.043 0.000 2.103 27 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 27 D C 1.826 178.043 176.300 -0.138 0.000 0.978 27 D CA 0.910 54.868 54.000 -0.071 0.000 0.829 27 D CB -0.143 40.614 40.800 -0.073 0.000 0.981 27 D HN 0.033 nan 8.370 nan 0.000 0.464 28 K N -0.749 119.489 120.400 -0.270 0.000 2.148 28 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 28 K C 1.049 177.247 176.600 -0.669 0.000 1.050 28 K CA 0.998 56.951 56.287 -0.557 0.000 0.942 28 K CB 0.164 32.142 32.500 -0.871 0.000 0.724 28 K HN 0.045 nan 8.250 nan 0.000 0.446 29 F N -0.817 119.133 119.950 -0.000 0.000 2.729 29 F HA 0.287 4.814 4.527 -0.000 0.000 0.304 29 F C 1.301 177.101 175.800 -0.000 0.000 1.008 29 F CA -0.121 57.879 58.000 -0.000 0.000 1.188 29 F CB -0.767 38.233 39.000 -0.000 0.000 0.980 29 F HN -0.027 nan 8.300 nan 0.000 0.627 30 G N 0.000 108.893 108.800 0.155 0.000 5.446 30 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 30 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 30 G CA 0.000 45.155 45.100 0.091 0.000 0.502 30 G HN 0.000 nan 8.290 nan 0.000 0.925