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 1nyj_1_D DATA FIRST_RESID 1 DATA SEQUENCE SSDPLVVAAS IIGILHLILW 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 S N 0.732 116.432 115.700 -0.000 0.000 2.423 2 S HA -0.107 4.100 4.470 -0.438 0.000 0.231 2 S C 1.296 175.896 174.600 0.000 0.000 1.014 2 S CA 1.844 60.044 58.200 -0.000 0.000 0.965 2 S CB -0.344 62.855 63.200 -0.000 0.000 0.785 2 S HN 0.716 nan 8.310 nan 0.000 0.495 3 D N 1.037 121.437 120.400 0.000 0.000 2.144 3 D HA 0.002 4.379 4.640 -0.438 0.000 0.207 3 D C -0.959 175.341 176.300 0.001 0.000 0.970 3 D CA 0.459 54.460 54.000 0.001 0.000 0.853 3 D CB -0.602 40.199 40.800 0.001 0.000 1.007 3 D HN 0.172 nan 8.370 nan 0.000 0.469 4 P HA -0.072 nan 4.420 nan 0.000 0.218 4 P C 1.330 178.631 177.300 0.002 0.000 1.148 4 P CA 0.914 64.015 63.100 0.002 0.000 0.822 4 P CB 0.035 31.736 31.700 0.001 0.000 0.784 5 L N -1.356 119.868 121.223 0.001 0.000 2.027 5 L HA -0.123 3.954 4.340 -0.438 0.000 0.206 5 L C 2.453 179.324 176.870 0.002 0.000 1.074 5 L CA 1.172 56.013 54.840 0.001 0.000 0.745 5 L CB -1.211 40.848 42.059 0.000 0.000 0.898 5 L HN -0.125 nan 8.230 nan 0.000 0.433 6 V N -0.486 119.429 119.914 0.001 0.000 2.407 6 V HA -0.232 3.625 4.120 -0.438 0.000 0.248 6 V C 2.400 178.496 176.094 0.003 0.000 1.055 6 V CA 1.621 63.922 62.300 0.002 0.000 1.049 6 V CB 0.208 32.032 31.823 0.001 0.000 0.662 6 V HN 0.195 nan 8.190 nan 0.000 0.455 7 V N 0.468 120.384 119.914 0.003 0.000 2.261 7 V HA -0.248 3.610 4.120 -0.438 0.000 0.246 7 V C 2.810 178.907 176.094 0.006 0.000 1.047 7 V CA 2.253 64.555 62.300 0.004 0.000 1.015 7 V CB -1.312 30.514 31.823 0.004 0.000 0.642 7 V HN 0.649 nan 8.190 nan 0.000 0.446 8 A N -0.030 122.793 122.820 0.005 0.000 1.883 8 A HA -0.192 3.865 4.320 -0.438 0.000 0.217 8 A C 2.432 180.021 177.584 0.008 0.000 1.186 8 A CA 2.410 54.451 52.037 0.006 0.000 0.624 8 A CB -0.924 18.079 19.000 0.004 0.000 0.822 8 A HN 0.608 nan 8.150 nan 0.000 0.444 9 A N -0.517 122.307 122.820 0.007 0.000 1.908 9 A HA -0.090 3.967 4.320 -0.438 0.000 0.218 9 A C 2.450 180.041 177.584 0.012 0.000 1.181 9 A CA 2.173 54.215 52.037 0.008 0.000 0.627 9 A CB -0.935 18.067 19.000 0.005 0.000 0.818 9 A HN 0.489 nan 8.150 nan 0.000 0.445 10 S N -0.006 115.700 115.700 0.010 0.000 2.359 10 S HA -0.153 4.054 4.470 -0.438 0.000 0.224 10 S C 1.811 176.421 174.600 0.016 0.000 1.035 10 S CA 1.612 59.818 58.200 0.010 0.000 1.018 10 S CB -0.549 62.656 63.200 0.007 0.000 0.876 10 S HN 0.546 nan 8.310 nan 0.000 0.448 11 I N 1.261 121.840 120.570 0.016 0.000 2.226 11 I HA -0.193 3.714 4.170 -0.438 0.000 0.245 11 I C 2.069 178.204 176.117 0.029 0.000 1.100 11 I CA 1.176 62.489 61.300 0.020 0.000 1.374 11 I CB -0.450 37.560 38.000 0.016 0.000 1.057 11 I HN 0.234 nan 8.210 nan 0.000 0.413 12 I N 0.686 121.273 120.570 0.028 0.000 2.163 12 I HA -0.243 3.664 4.170 -0.438 0.000 0.243 12 I C 2.704 178.861 176.117 0.066 0.000 1.085 12 I CA 1.766 63.088 61.300 0.038 0.000 1.347 12 I CB -0.969 37.046 38.000 0.024 0.000 1.044 12 I HN 0.275 nan 8.210 nan 0.000 0.408 13 G N 1.296 110.130 108.800 0.056 0.000 2.440 13 G HA2 -0.210 3.487 3.960 -0.438 0.000 0.218 13 G HA3 -0.210 3.487 3.960 -0.438 0.000 0.218 13 G C 1.609 176.538 174.900 0.049 0.000 1.154 13 G CA 0.541 45.677 45.100 0.061 0.000 0.767 13 G HN 0.195 nan 8.290 nan 0.000 0.552 14 I N 0.794 121.386 120.570 0.038 0.000 2.179 14 I HA -0.096 3.811 4.170 -0.438 0.000 0.242 14 I C 2.892 179.043 176.117 0.056 0.000 1.088 14 I CA 0.902 62.223 61.300 0.034 0.000 1.357 14 I CB -1.087 36.929 38.000 0.026 0.000 1.051 14 I HN 0.167 nan 8.210 nan 0.000 0.409 15 L N -0.323 120.942 121.223 0.071 0.000 2.012 15 L HA -0.285 3.792 4.340 -0.438 0.000 0.210 15 L C 2.732 179.691 176.870 0.148 0.000 1.073 15 L CA 1.683 56.576 54.840 0.087 0.000 0.748 15 L CB -0.926 41.175 42.059 0.071 0.000 0.891 15 L HN 0.366 nan 8.230 nan 0.000 0.431 16 H N -0.309 118.783 119.070 0.037 0.000 2.352 16 H HA -0.234 4.164 4.556 -0.263 0.000 0.299 16 H C 2.301 177.682 175.328 0.089 0.000 1.097 16 H CA 1.552 57.629 56.048 0.049 0.000 1.311 16 H CB 0.243 30.010 29.762 0.008 0.000 1.377 16 H HN 0.173 nan 8.280 nan 0.000 0.504 17 L N 1.147 122.366 121.223 -0.008 0.000 2.017 17 L HA -0.161 3.916 4.340 -0.438 0.000 0.208 17 L C 2.313 179.244 176.870 0.100 0.000 1.073 17 L CA 1.417 56.243 54.840 -0.024 0.000 0.745 17 L CB -0.650 41.389 42.059 -0.032 0.000 0.894 17 L HN 0.368 nan 8.230 nan 0.000 0.432 18 I N -1.110 119.515 120.570 0.091 0.000 2.163 18 I HA -0.358 3.550 4.170 -0.438 0.000 0.243 18 I C 2.409 178.590 176.117 0.107 0.000 1.085 18 I CA 1.483 62.834 61.300 0.085 0.000 1.347 18 I CB -0.376 37.663 38.000 0.064 0.000 1.044 18 I HN 0.266 nan 8.210 nan 0.000 0.408 19 L N -0.397 120.915 121.223 0.149 0.000 2.012 19 L HA -0.277 3.800 4.340 -0.438 0.000 0.210 19 L C 2.531 179.518 176.870 0.195 0.000 1.073 19 L CA 1.663 56.602 54.840 0.164 0.000 0.748 19 L CB -0.717 41.466 42.059 0.206 0.000 0.891 19 L HN 0.532 nan 8.230 nan 0.000 0.431 20 W N 0.900 122.229 121.300 0.048 0.000 2.335 20 W HA -0.252 4.303 4.660 -0.175 0.000 0.311 20 W C 2.358 178.876 176.519 -0.002 0.000 1.213 20 W CA 1.415 58.769 57.345 0.015 0.000 1.274 20 W CB 0.017 29.442 29.460 -0.059 0.000 1.148 20 W HN 0.074 nan 8.180 nan 0.000 0.498 21 I N 0.924 121.536 120.570 0.070 0.000 2.208 21 I HA -0.303 3.604 4.170 -0.438 0.000 0.245 21 I C 2.521 178.593 176.117 -0.074 0.000 1.097 21 I CA 1.235 62.520 61.300 -0.025 0.000 1.363 21 I CB -1.691 36.334 38.000 0.042 0.000 1.051 21 I HN 0.075 nan 8.210 nan 0.000 0.413 22 L N 1.083 122.285 121.223 -0.035 0.000 2.083 22 L HA -0.201 3.876 4.340 -0.438 0.000 0.209 22 L C 2.102 178.921 176.870 -0.086 0.000 1.083 22 L CA 1.905 56.720 54.840 -0.042 0.000 0.752 22 L CB -0.750 41.306 42.059 -0.004 0.000 0.899 22 L HN 0.207 nan 8.230 nan 0.000 0.433 23 D N -0.815 119.505 120.400 -0.133 0.000 2.117 23 D HA -0.146 4.231 4.640 -0.438 0.000 0.198 23 D C 2.166 178.308 176.300 -0.264 0.000 0.982 23 D CA 0.776 54.658 54.000 -0.195 0.000 0.828 23 D CB -0.059 40.587 40.800 -0.258 0.000 0.967 23 D HN 0.288 nan 8.370 nan 0.000 0.464 24 R N 0.300 120.587 120.500 -0.354 0.000 2.115 24 R HA -0.012 4.065 4.340 -0.438 0.000 0.230 24 R C 1.293 177.492 176.300 -0.169 0.000 1.111 24 R CA -0.035 55.881 56.100 -0.307 0.000 0.976 24 R CB -0.867 29.228 30.300 -0.342 0.000 0.870 24 R HN 0.210 nan 8.270 nan 0.000 0.445 25 L N 0.000 121.146 121.223 -0.128 0.000 0.000 25 L HA 0.000 4.077 4.340 -0.438 0.000 0.000 25 L CA 0.000 54.792 54.840 -0.081 0.000 0.000 25 L CB 0.000 42.024 42.059 -0.059 0.000 0.000 25 L HN 0.000 nan 8.230 nan 0.000 0.000