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 1zaw_1_W DATA FIRST_RESID 2 DATA SEQUENCE TIDEIIEAIE KLTVSELAEL VKKLEDKFG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 0.000 0.000 1.109 2 T CA 0.000 62.100 62.100 0.001 0.000 1.349 2 T CB 0.000 68.868 68.868 0.000 0.000 0.612 3 I N 0.777 121.345 120.570 -0.003 0.000 2.194 3 I HA -0.182 3.988 4.170 -0.000 0.000 0.246 3 I C 1.930 178.046 176.117 -0.002 0.000 1.093 3 I CA 1.827 63.125 61.300 -0.004 0.000 1.355 3 I CB -0.364 37.632 38.000 -0.007 0.000 1.046 3 I HN 0.662 nan 8.210 nan 0.000 0.413 4 D N 0.475 120.874 120.400 -0.001 0.000 2.123 4 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 4 D C 2.105 178.406 176.300 0.002 0.000 0.976 4 D CA 0.994 54.994 54.000 -0.000 0.000 0.831 4 D CB -0.219 40.581 40.800 -0.000 0.000 0.974 4 D HN 0.355 nan 8.370 nan 0.000 0.469 5 E N 0.093 120.295 120.200 0.002 0.000 2.153 5 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 5 E C 2.196 178.799 176.600 0.006 0.000 0.988 5 E CA 0.411 56.813 56.400 0.004 0.000 0.811 5 E CB 0.018 29.721 29.700 0.004 0.000 0.746 5 E HN 0.325 nan 8.360 nan 0.000 0.466 6 I N 0.719 121.292 120.570 0.006 0.000 2.252 6 I HA -0.246 3.923 4.170 -0.000 0.000 0.245 6 I C 2.259 178.381 176.117 0.008 0.000 1.102 6 I CA 0.871 62.176 61.300 0.009 0.000 1.385 6 I CB -0.122 37.883 38.000 0.008 0.000 1.064 6 I HN 0.117 nan 8.210 nan 0.000 0.414 7 I N 0.647 121.220 120.570 0.005 0.000 2.315 7 I HA -0.249 3.920 4.170 -0.000 0.000 0.248 7 I C 2.334 178.454 176.117 0.005 0.000 1.117 7 I CA 1.422 62.725 61.300 0.005 0.000 1.404 7 I CB -0.382 37.619 38.000 0.002 0.000 1.071 7 I HN 0.257 nan 8.210 nan 0.000 0.419 8 E N 1.112 121.314 120.200 0.005 0.000 2.110 8 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 8 E C 2.320 178.924 176.600 0.006 0.000 0.988 8 E CA 1.268 57.671 56.400 0.004 0.000 0.804 8 E CB -0.174 29.529 29.700 0.004 0.000 0.745 8 E HN 0.511 nan 8.360 nan 0.000 0.458 9 A N 1.017 123.841 122.820 0.007 0.000 1.969 9 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 9 A C 2.134 179.723 177.584 0.009 0.000 1.169 9 A CA 0.847 52.889 52.037 0.008 0.000 0.635 9 A CB -0.404 18.602 19.000 0.010 0.000 0.810 9 A HN 0.124 nan 8.150 nan 0.000 0.445 10 I N -0.448 120.128 120.570 0.010 0.000 2.286 10 I HA -0.215 3.954 4.170 -0.000 0.000 0.245 10 I C 2.347 178.469 176.117 0.008 0.000 1.104 10 I CA 1.280 62.587 61.300 0.011 0.000 1.397 10 I CB -0.429 37.578 38.000 0.012 0.000 1.072 10 I HN 0.401 nan 8.210 nan 0.000 0.417 11 E N 1.107 121.311 120.200 0.007 0.000 2.160 11 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 11 E C 1.862 178.466 176.600 0.005 0.000 0.991 11 E CA 1.067 57.471 56.400 0.005 0.000 0.810 11 E CB -0.052 29.651 29.700 0.004 0.000 0.742 11 E HN 0.468 nan 8.360 nan 0.000 0.466 12 K N 0.337 120.741 120.400 0.005 0.000 2.418 12 K HA 0.076 4.395 4.320 -0.000 0.000 0.195 12 K C 0.677 177.280 176.600 0.005 0.000 1.035 12 K CA 0.065 56.355 56.287 0.005 0.000 1.003 12 K CB 0.159 32.662 32.500 0.005 0.000 0.793 12 K HN 0.097 nan 8.250 nan 0.000 0.494 13 L N 1.878 123.104 121.223 0.006 0.000 2.473 13 L HA 0.021 4.361 4.340 -0.000 0.000 0.268 13 L C 1.048 177.921 176.870 0.005 0.000 1.215 13 L CA -0.156 54.688 54.840 0.006 0.000 0.823 13 L CB 0.399 42.463 42.059 0.008 0.000 1.099 13 L HN 0.174 nan 8.230 nan 0.000 0.483 14 T N -1.823 112.734 114.554 0.005 0.000 2.902 14 T HA 0.246 4.596 4.350 -0.000 0.000 0.280 14 T C 1.218 175.921 174.700 0.005 0.000 0.992 14 T CA -0.946 61.157 62.100 0.004 0.000 1.015 14 T CB 1.562 70.431 68.868 0.003 0.000 1.044 14 T HN 0.251 nan 8.240 nan 0.000 0.520 15 V N 1.815 121.732 119.914 0.004 0.000 2.282 15 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 15 V C 3.130 179.226 176.094 0.004 0.000 1.057 15 V CA 2.617 64.919 62.300 0.004 0.000 1.032 15 V CB -1.358 30.468 31.823 0.004 0.000 0.645 15 V HN 1.117 nan 8.190 nan 0.000 0.447 16 S N -0.406 115.296 115.700 0.003 0.000 2.423 16 S HA -0.205 4.264 4.470 -0.000 0.000 0.231 16 S C 1.763 176.365 174.600 0.003 0.000 1.014 16 S CA 1.522 59.723 58.200 0.003 0.000 0.965 16 S CB -0.431 62.770 63.200 0.002 0.000 0.785 16 S HN 0.733 nan 8.310 nan 0.000 0.495 17 E N 0.930 121.132 120.200 0.004 0.000 2.107 17 E HA 0.041 4.391 4.350 -0.000 0.000 0.191 17 E C 2.059 178.663 176.600 0.007 0.000 0.982 17 E CA 0.822 57.225 56.400 0.005 0.000 0.809 17 E CB -0.261 29.442 29.700 0.005 0.000 0.756 17 E HN 0.464 nan 8.360 nan 0.000 0.459 18 L N 0.758 121.986 121.223 0.008 0.000 1.994 18 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 18 L C 2.511 179.387 176.870 0.010 0.000 1.071 18 L CA 1.298 56.145 54.840 0.010 0.000 0.745 18 L CB -0.385 41.680 42.059 0.009 0.000 0.892 18 L HN 0.132 nan 8.230 nan 0.000 0.431 19 A N -0.687 122.137 122.820 0.008 0.000 1.958 19 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 19 A C 2.154 179.742 177.584 0.006 0.000 1.178 19 A CA 1.942 53.983 52.037 0.007 0.000 0.642 19 A CB -0.552 18.451 19.000 0.005 0.000 0.816 19 A HN 0.497 nan 8.150 nan 0.000 0.453 20 E N -0.361 119.841 120.200 0.005 0.000 2.028 20 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 20 E C 2.093 178.695 176.600 0.004 0.000 0.988 20 E CA 0.879 57.280 56.400 0.002 0.000 0.799 20 E CB -0.490 29.211 29.700 0.001 0.000 0.755 20 E HN 0.623 nan 8.360 nan 0.000 0.447 21 L N 0.802 122.031 121.223 0.010 0.000 2.021 21 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 21 L C 2.493 179.377 176.870 0.024 0.000 1.074 21 L CA 1.383 56.234 54.840 0.017 0.000 0.760 21 L CB -0.375 41.698 42.059 0.023 0.000 0.889 21 L HN 0.030 nan 8.230 nan 0.000 0.433 22 V N 0.030 119.958 119.914 0.023 0.000 2.255 22 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 22 V C 2.647 178.753 176.094 0.021 0.000 1.051 22 V CA 1.929 64.246 62.300 0.028 0.000 1.018 22 V CB -0.633 31.203 31.823 0.022 0.000 0.641 22 V HN 0.441 nan 8.190 nan 0.000 0.445 23 K N 0.190 120.596 120.400 0.009 0.000 2.044 23 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 23 K C 2.166 178.758 176.600 -0.013 0.000 1.049 23 K CA 1.746 58.032 56.287 -0.000 0.000 0.927 23 K CB -0.427 32.070 32.500 -0.005 0.000 0.713 23 K HN 0.472 nan 8.250 nan 0.000 0.443 24 K N 0.762 121.152 120.400 -0.017 0.000 2.026 24 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 24 K C 2.362 178.919 176.600 -0.071 0.000 1.048 24 K CA 0.960 57.219 56.287 -0.046 0.000 0.929 24 K CB -0.205 32.273 32.500 -0.037 0.000 0.713 24 K HN 0.051 nan 8.250 nan 0.000 0.439 25 L N 1.166 122.385 121.223 -0.007 0.000 2.042 25 L HA -0.241 4.098 4.340 -0.000 0.000 0.210 25 L C 2.327 179.232 176.870 0.058 0.000 1.076 25 L CA 1.470 56.349 54.840 0.065 0.000 0.749 25 L CB -0.412 41.746 42.059 0.165 0.000 0.893 25 L HN 0.272 nan 8.230 nan 0.000 0.432 26 E N -0.069 120.156 120.200 0.042 0.000 2.058 26 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 26 E C 1.784 178.377 176.600 -0.012 0.000 0.997 26 E CA 1.482 57.906 56.400 0.040 0.000 0.801 26 E CB -0.097 29.618 29.700 0.025 0.000 0.746 26 E HN 0.502 nan 8.360 nan 0.000 0.450 27 D N 0.354 120.719 120.400 -0.058 0.000 2.178 27 D HA -0.133 4.507 4.640 -0.000 0.000 0.202 27 D C 1.856 178.054 176.300 -0.170 0.000 0.974 27 D CA 0.962 54.911 54.000 -0.086 0.000 0.841 27 D CB -0.028 40.727 40.800 -0.076 0.000 0.953 27 D HN -0.012 nan 8.370 nan 0.000 0.478 28 K N -0.122 120.084 120.400 -0.323 0.000 2.103 28 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 28 K C 0.398 176.553 176.600 -0.742 0.000 1.052 28 K CA 0.753 56.652 56.287 -0.646 0.000 0.945 28 K CB 0.056 31.925 32.500 -1.052 0.000 0.722 28 K HN -0.020 nan 8.250 nan 0.000 0.443 29 F N 0.793 120.743 119.950 -0.000 0.000 2.831 29 F HA 0.424 4.951 4.527 -0.000 0.000 0.355 29 F C 0.680 176.480 175.800 -0.000 0.000 1.341 29 F CA -0.767 57.233 58.000 -0.000 0.000 1.201 29 F CB 0.317 39.317 39.000 -0.000 0.000 1.058 29 F HN 0.130 nan 8.300 nan 0.000 0.514 30 G N 0.000 108.848 108.800 0.080 0.000 0.000 30 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 30 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 30 G CA 0.000 45.133 45.100 0.056 0.000 0.000 30 G HN 0.000 nan 8.290 nan 0.000 0.000