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 3bkd_1_B DATA FIRST_RESID 22 DATA SEQUENCE SSDPLVVAAS IXGILHLILW ILDRL 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.600 174.600 0.001 0.000 1.055 22 S CA 0.000 58.200 58.200 0.001 0.000 1.107 22 S CB 0.000 63.201 63.200 0.001 0.000 0.593 23 S N 1.234 116.935 115.700 0.001 0.000 2.580 23 S HA 0.413 4.880 4.470 -0.004 0.000 0.274 23 S C -0.437 174.164 174.600 0.001 0.000 1.329 23 S CA -0.428 57.773 58.200 0.001 0.000 1.036 23 S CB 0.056 63.256 63.200 0.001 0.000 0.919 23 S HN 0.669 nan 8.310 nan 0.000 0.515 24 D N 2.820 123.221 120.400 0.001 0.000 2.472 24 D HA 0.121 4.758 4.640 -0.004 0.000 0.237 24 D C -1.439 174.861 176.300 0.001 0.000 1.141 24 D CA -1.374 52.627 54.000 0.001 0.000 0.875 24 D CB 0.255 41.056 40.800 0.001 0.000 1.192 24 D HN 0.172 nan 8.370 nan 0.000 0.450 25 P HA -0.164 nan 4.420 nan 0.000 0.217 25 P C 1.444 178.745 177.300 0.002 0.000 1.148 25 P CA 0.934 64.035 63.100 0.002 0.000 0.828 25 P CB 0.075 31.776 31.700 0.002 0.000 0.783 26 L N -3.507 117.717 121.223 0.002 0.000 2.291 26 L HA -0.019 4.318 4.340 -0.004 0.000 0.214 26 L C 1.916 178.788 176.870 0.002 0.000 1.120 26 L CA 1.610 56.451 54.840 0.001 0.000 0.799 26 L CB -1.595 40.464 42.059 0.001 0.000 0.925 26 L HN -0.209 nan 8.230 nan 0.000 0.446 27 V N -0.559 119.356 119.914 0.002 0.000 2.407 27 V HA -0.142 3.975 4.120 -0.004 0.000 0.245 27 V C 2.632 178.728 176.094 0.003 0.000 1.041 27 V CA 1.401 63.702 62.300 0.002 0.000 1.040 27 V CB -0.144 31.679 31.823 0.001 0.000 0.671 27 V HN 0.363 nan 8.190 nan 0.000 0.455 28 V N 0.830 120.746 119.914 0.004 0.000 2.282 28 V HA -0.332 3.785 4.120 -0.004 0.000 0.249 28 V C 2.754 178.852 176.094 0.006 0.000 1.057 28 V CA 2.333 64.635 62.300 0.005 0.000 1.032 28 V CB -1.334 30.492 31.823 0.004 0.000 0.645 28 V HN 0.559 nan 8.190 nan 0.000 0.447 29 A N 0.000 122.823 122.820 0.006 0.000 1.877 29 A HA -0.124 4.193 4.320 -0.004 0.000 0.216 29 A C 2.443 180.032 177.584 0.008 0.000 1.186 29 A CA 2.300 54.341 52.037 0.007 0.000 0.620 29 A CB -0.935 18.067 19.000 0.004 0.000 0.822 29 A HN 0.611 nan 8.150 nan 0.000 0.443 30 A N -0.613 122.211 122.820 0.007 0.000 1.933 30 A HA -0.067 4.251 4.320 -0.004 0.000 0.218 30 A C 2.441 180.032 177.584 0.013 0.000 1.175 30 A CA 2.122 54.164 52.037 0.008 0.000 0.628 30 A CB -0.818 18.186 19.000 0.005 0.000 0.814 30 A HN 0.467 nan 8.150 nan 0.000 0.444 31 S N -0.263 115.443 115.700 0.011 0.000 2.355 31 S HA 0.011 4.479 4.470 -0.004 0.000 0.222 31 S C 1.118 175.728 174.600 0.017 0.000 1.031 31 S CA 0.605 58.812 58.200 0.012 0.000 0.993 31 S CB -0.500 62.705 63.200 0.008 0.000 0.859 31 S HN 0.521 nan 8.310 nan 0.000 0.453 35 I N 1.160 121.756 120.570 0.044 0.000 2.179 35 I HA -0.097 4.071 4.170 -0.004 0.000 0.242 35 I C 2.580 178.734 176.117 0.062 0.000 1.088 35 I CA 1.312 62.635 61.300 0.038 0.000 1.357 35 I CB -0.151 37.866 38.000 0.028 0.000 1.051 35 I HN 0.265 nan 8.210 nan 0.000 0.409 36 L N 0.496 121.764 121.223 0.076 0.000 2.012 36 L HA -0.292 4.045 4.340 -0.004 0.000 0.210 36 L C 2.615 179.576 176.870 0.153 0.000 1.073 36 L CA 2.036 56.931 54.840 0.091 0.000 0.748 36 L CB -0.988 41.114 42.059 0.071 0.000 0.891 36 L HN 0.291 nan 8.230 nan 0.000 0.431 37 H N -1.240 117.854 119.070 0.040 0.000 2.289 37 H HA -0.241 4.312 4.556 -0.006 0.000 0.296 37 H C 2.213 177.597 175.328 0.093 0.000 1.091 37 H CA 1.882 57.962 56.048 0.054 0.000 1.274 37 H CB 0.042 29.814 29.762 0.018 0.000 1.364 37 H HN 0.411 nan 8.280 nan 0.000 0.490 38 L N 1.164 122.399 121.223 0.020 0.000 2.012 38 L HA -0.176 4.161 4.340 -0.004 0.000 0.210 38 L C 2.346 179.305 176.870 0.149 0.000 1.073 38 L CA 1.580 56.415 54.840 -0.008 0.000 0.748 38 L CB -0.686 41.352 42.059 -0.036 0.000 0.891 38 L HN 0.388 nan 8.230 nan 0.000 0.431 39 I N -0.973 119.668 120.570 0.118 0.000 2.208 39 I HA -0.348 3.819 4.170 -0.004 0.000 0.245 39 I C 2.439 178.632 176.117 0.127 0.000 1.097 39 I CA 1.505 62.871 61.300 0.110 0.000 1.363 39 I CB -0.428 37.617 38.000 0.075 0.000 1.051 39 I HN 0.300 nan 8.210 nan 0.000 0.413 40 L N -0.789 120.527 121.223 0.155 0.000 2.017 40 L HA -0.238 4.100 4.340 -0.004 0.000 0.208 40 L C 2.527 179.499 176.870 0.169 0.000 1.073 40 L CA 1.671 56.600 54.840 0.148 0.000 0.745 40 L CB -0.755 41.406 42.059 0.170 0.000 0.894 40 L HN 0.419 nan 8.230 nan 0.000 0.432 41 W N 1.241 122.569 121.300 0.047 0.000 2.318 41 W HA -0.244 4.417 4.660 0.002 0.000 0.313 41 W C 2.308 178.826 176.519 -0.001 0.000 1.221 41 W CA 1.768 59.124 57.345 0.018 0.000 1.266 41 W CB -0.175 29.257 29.460 -0.047 0.000 1.150 41 W HN -0.010 nan 8.180 nan 0.000 0.496 42 I N 0.191 120.843 120.570 0.138 0.000 2.142 42 I HA -0.373 3.795 4.170 -0.004 0.000 0.240 42 I C 2.459 178.499 176.117 -0.128 0.000 1.078 42 I CA 1.621 62.895 61.300 -0.043 0.000 1.343 42 I CB -0.910 37.152 38.000 0.104 0.000 1.046 42 I HN -0.001 nan 8.210 nan 0.000 0.405 43 L N 0.088 121.282 121.223 -0.048 0.000 2.042 43 L HA -0.260 4.077 4.340 -0.004 0.000 0.210 43 L C 2.294 179.108 176.870 -0.094 0.000 1.076 43 L CA 1.291 56.099 54.840 -0.053 0.000 0.749 43 L CB -0.723 41.329 42.059 -0.011 0.000 0.893 43 L HN 0.285 nan 8.230 nan 0.000 0.432 44 D N 0.130 120.459 120.400 -0.118 0.000 2.123 44 D HA -0.216 4.421 4.640 -0.004 0.000 0.196 44 D C 2.286 178.460 176.300 -0.210 0.000 0.992 44 D CA 1.132 55.048 54.000 -0.140 0.000 0.833 44 D CB 0.090 40.808 40.800 -0.137 0.000 0.954 44 D HN -0.031 nan 8.370 nan 0.000 0.455 45 R N -0.276 120.017 120.500 -0.346 0.000 2.193 45 R HA 0.167 4.505 4.340 -0.004 0.000 0.213 45 R C 0.764 176.924 176.300 -0.232 0.000 1.055 45 R CA 0.213 56.083 56.100 -0.384 0.000 0.995 45 R CB -0.310 29.575 30.300 -0.691 0.000 0.893 45 R HN 0.174 nan 8.270 nan 0.000 0.459 46 L N 0.000 121.118 121.223 -0.175 0.000 0.000 46 L HA 0.000 4.337 4.340 -0.004 0.000 0.000 46 L CA 0.000 54.774 54.840 -0.110 0.000 0.000 46 L CB 0.000 42.011 42.059 -0.081 0.000 0.000 46 L HN 0.000 nan 8.230 nan 0.000 0.000