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_W 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 0.000 176.304 176.300 0.007 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 -1.906 112.651 114.554 0.005 0.000 2.770 2 T HA 0.575 4.923 4.350 -0.002 0.000 0.281 2 T C 1.128 175.831 174.700 0.003 0.000 0.981 2 T CA -0.714 61.388 62.100 0.004 0.000 0.955 2 T CB 0.873 69.742 68.868 0.002 0.000 1.060 2 T HN 0.602 nan 8.240 nan 0.000 0.531 3 I N 0.537 121.107 120.570 0.001 0.000 2.127 3 I HA -0.193 3.976 4.170 -0.002 0.000 0.241 3 I C 2.234 178.351 176.117 0.001 0.000 1.075 3 I CA 1.707 63.007 61.300 0.000 0.000 1.334 3 I CB -0.455 37.544 38.000 -0.003 0.000 1.040 3 I HN 0.640 nan 8.210 nan 0.000 0.405 4 D N 0.590 120.991 120.400 0.001 0.000 2.144 4 D HA -0.169 4.470 4.640 -0.002 0.000 0.199 4 D C 2.133 178.434 176.300 0.003 0.000 0.984 4 D CA 1.143 55.144 54.000 0.001 0.000 0.834 4 D CB -0.190 40.610 40.800 0.001 0.000 0.955 4 D HN 0.432 nan 8.370 nan 0.000 0.465 5 E N -0.023 120.179 120.200 0.003 0.000 2.107 5 E HA -0.060 4.289 4.350 -0.002 0.000 0.191 5 E C 2.281 178.884 176.600 0.006 0.000 0.982 5 E CA 0.286 56.689 56.400 0.004 0.000 0.809 5 E CB 0.060 29.762 29.700 0.005 0.000 0.756 5 E HN 0.304 nan 8.360 nan 0.000 0.459 6 I N 1.085 121.659 120.570 0.007 0.000 2.226 6 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 6 I C 2.332 178.454 176.117 0.008 0.000 1.100 6 I CA 1.117 62.422 61.300 0.009 0.000 1.374 6 I CB -0.210 37.796 38.000 0.010 0.000 1.057 6 I HN 0.117 nan 8.210 nan 0.000 0.413 7 I N 0.519 121.092 120.570 0.006 0.000 2.179 7 I HA -0.294 3.875 4.170 -0.002 0.000 0.242 7 I C 2.418 178.538 176.117 0.005 0.000 1.088 7 I CA 1.561 62.864 61.300 0.005 0.000 1.357 7 I CB -0.417 37.585 38.000 0.003 0.000 1.051 7 I HN 0.244 nan 8.210 nan 0.000 0.409 8 E N 0.792 120.995 120.200 0.005 0.000 2.110 8 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 8 E C 2.317 178.920 176.600 0.005 0.000 0.988 8 E CA 1.250 57.653 56.400 0.004 0.000 0.804 8 E CB -0.147 29.555 29.700 0.004 0.000 0.745 8 E HN 0.523 nan 8.360 nan 0.000 0.458 9 A N 0.903 123.727 122.820 0.006 0.000 1.898 9 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 9 A C 2.126 179.715 177.584 0.008 0.000 1.181 9 A CA 0.974 53.016 52.037 0.007 0.000 0.620 9 A CB -0.469 18.536 19.000 0.009 0.000 0.819 9 A HN 0.141 nan 8.150 nan 0.000 0.442 10 I N -0.317 120.258 120.570 0.009 0.000 2.252 10 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 10 I C 2.329 178.450 176.117 0.007 0.000 1.102 10 I CA 1.496 62.802 61.300 0.009 0.000 1.385 10 I CB -0.503 37.503 38.000 0.010 0.000 1.064 10 I HN 0.406 nan 8.210 nan 0.000 0.414 11 E N 0.965 121.169 120.200 0.006 0.000 2.209 11 E HA -0.210 4.139 4.350 -0.002 0.000 0.196 11 E C 1.711 178.314 176.600 0.005 0.000 0.993 11 E CA 0.903 57.306 56.400 0.005 0.000 0.819 11 E CB -0.010 29.693 29.700 0.004 0.000 0.745 11 E HN 0.481 nan 8.360 nan 0.000 0.477 12 K N 0.197 120.600 120.400 0.005 0.000 2.393 12 K HA 0.129 4.448 4.320 -0.002 0.000 0.193 12 K C 0.667 177.270 176.600 0.005 0.000 1.026 12 K CA 0.033 56.322 56.287 0.004 0.000 1.064 12 K CB 0.395 32.897 32.500 0.004 0.000 0.833 12 K HN 0.100 nan 8.250 nan 0.000 0.521 13 L N 1.822 123.048 121.223 0.006 0.000 2.472 13 L HA 0.035 4.374 4.340 -0.002 0.000 0.260 13 L C 1.147 178.020 176.870 0.005 0.000 1.209 13 L CA -0.200 54.644 54.840 0.006 0.000 0.817 13 L CB 0.341 42.404 42.059 0.007 0.000 1.106 13 L HN 0.139 nan 8.230 nan 0.000 0.479 14 T N -2.127 112.430 114.554 0.005 0.000 2.847 14 T HA 0.211 4.560 4.350 -0.002 0.000 0.279 14 T C 1.193 175.895 174.700 0.005 0.000 0.984 14 T CA -0.923 61.179 62.100 0.004 0.000 0.988 14 T CB 1.310 70.180 68.868 0.003 0.000 1.040 14 T HN 0.248 nan 8.240 nan 0.000 0.528 15 V N 1.575 121.491 119.914 0.004 0.000 2.332 15 V HA -0.196 3.923 4.120 -0.002 0.000 0.248 15 V C 3.122 179.219 176.094 0.005 0.000 1.055 15 V CA 2.463 64.765 62.300 0.004 0.000 1.038 15 V CB -1.348 30.477 31.823 0.004 0.000 0.651 15 V HN 1.107 nan 8.190 nan 0.000 0.450 16 S N -0.094 115.609 115.700 0.004 0.000 2.399 16 S HA -0.225 4.244 4.470 -0.002 0.000 0.231 16 S C 1.751 176.354 174.600 0.004 0.000 1.022 16 S CA 1.578 59.780 58.200 0.004 0.000 0.983 16 S CB -0.446 62.756 63.200 0.003 0.000 0.803 16 S HN 0.737 nan 8.310 nan 0.000 0.480 17 E N 0.847 121.050 120.200 0.005 0.000 2.216 17 E HA 0.112 4.461 4.350 -0.002 0.000 0.192 17 E C 2.023 178.628 176.600 0.008 0.000 0.988 17 E CA 0.501 56.904 56.400 0.006 0.000 0.834 17 E CB -0.215 29.488 29.700 0.005 0.000 0.772 17 E HN 0.427 nan 8.360 nan 0.000 0.479 18 L N 0.682 121.910 121.223 0.008 0.000 2.056 18 L HA -0.144 4.195 4.340 -0.002 0.000 0.207 18 L C 2.364 179.241 176.870 0.011 0.000 1.078 18 L CA 1.232 56.078 54.840 0.010 0.000 0.749 18 L CB -0.312 41.752 42.059 0.009 0.000 0.901 18 L HN 0.129 nan 8.230 nan 0.000 0.433 19 A N -0.794 122.031 122.820 0.009 0.000 1.933 19 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 19 A C 2.119 179.708 177.584 0.009 0.000 1.175 19 A CA 1.349 53.391 52.037 0.009 0.000 0.628 19 A CB -0.417 18.587 19.000 0.007 0.000 0.814 19 A HN 0.418 nan 8.150 nan 0.000 0.444 20 E N -0.154 120.050 120.200 0.008 0.000 2.072 20 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 20 E C 2.027 178.633 176.600 0.009 0.000 0.985 20 E CA 0.749 57.153 56.400 0.006 0.000 0.801 20 E CB -0.392 29.311 29.700 0.004 0.000 0.750 20 E HN 0.631 nan 8.360 nan 0.000 0.452 21 L N 0.584 121.814 121.223 0.013 0.000 1.990 21 L HA -0.223 4.116 4.340 -0.002 0.000 0.213 21 L C 2.441 179.328 176.870 0.028 0.000 1.072 21 L CA 1.380 56.233 54.840 0.020 0.000 0.755 21 L CB -0.375 41.697 42.059 0.022 0.000 0.889 21 L HN 0.017 nan 8.230 nan 0.000 0.432 22 V N 0.155 120.086 119.914 0.027 0.000 2.332 22 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 22 V C 2.674 178.787 176.094 0.031 0.000 1.055 22 V CA 1.884 64.204 62.300 0.033 0.000 1.038 22 V CB -0.774 31.064 31.823 0.025 0.000 0.651 22 V HN 0.461 nan 8.190 nan 0.000 0.450 23 K N 0.815 121.226 120.400 0.019 0.000 2.009 23 K HA -0.218 4.101 4.320 -0.002 0.000 0.210 23 K C 2.202 178.805 176.600 0.005 0.000 1.049 23 K CA 1.844 58.138 56.287 0.011 0.000 0.929 23 K CB -0.327 32.176 32.500 0.005 0.000 0.714 23 K HN 0.397 nan 8.250 nan 0.000 0.440 24 K N 0.436 120.837 120.400 0.001 0.000 2.147 24 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 24 K C 2.283 178.868 176.600 -0.025 0.000 1.049 24 K CA 1.047 57.324 56.287 -0.018 0.000 0.936 24 K CB -0.071 32.419 32.500 -0.017 0.000 0.722 24 K HN 0.138 nan 8.250 nan 0.000 0.446 25 L N 0.682 121.921 121.223 0.027 0.000 2.056 25 L HA -0.181 4.158 4.340 -0.002 0.000 0.207 25 L C 2.116 179.045 176.870 0.098 0.000 1.078 25 L CA 1.303 56.201 54.840 0.097 0.000 0.749 25 L CB -0.278 41.888 42.059 0.178 0.000 0.901 25 L HN 0.209 nan 8.230 nan 0.000 0.433 26 E N -0.083 120.157 120.200 0.067 0.000 2.077 26 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 26 E C 1.732 178.342 176.600 0.017 0.000 0.989 26 E CA 1.184 57.620 56.400 0.059 0.000 0.800 26 E CB -0.052 29.672 29.700 0.040 0.000 0.746 26 E HN 0.457 nan 8.360 nan 0.000 0.452 27 D N 0.781 121.169 120.400 -0.020 0.000 2.092 27 D HA -0.183 4.456 4.640 -0.002 0.000 0.193 27 D C 1.886 178.125 176.300 -0.101 0.000 0.994 27 D CA 1.135 55.106 54.000 -0.048 0.000 0.828 27 D CB -0.125 40.642 40.800 -0.054 0.000 0.963 27 D HN 0.067 nan 8.370 nan 0.000 0.450 28 K N -0.468 119.812 120.400 -0.199 0.000 2.026 28 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 28 K C 1.858 178.169 176.600 -0.482 0.000 1.048 28 K CA 1.188 57.224 56.287 -0.419 0.000 0.929 28 K CB -0.009 32.081 32.500 -0.683 0.000 0.713 28 K HN 0.030 nan 8.250 nan 0.000 0.439 29 F N 0.147 120.097 119.950 -0.000 0.000 2.559 29 F HA 0.296 4.823 4.527 -0.000 0.000 0.286 29 F C 1.385 177.184 175.800 -0.000 0.000 1.108 29 F CA 0.358 58.358 58.000 -0.000 0.000 1.436 29 F CB -0.593 38.407 39.000 -0.000 0.000 1.130 29 F HN 0.220 nan 8.300 nan 0.000 0.584 30 G N 0.000 108.894 108.800 0.157 0.000 5.446 30 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 30 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 30 G CA 0.000 45.156 45.100 0.093 0.000 0.502 30 G HN 0.000 nan 8.290 nan 0.000 0.925