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 1s3s_1_I DATA FIRST_RESID 277 DATA SEQUENCE AENEAKASSS IXXXXXXXXX XXXXXXXXXX XXXXXXXHSH RISDIRLFIV 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 277 A HA 0.000 nan 4.320 nan 0.000 0.244 277 A C 0.000 177.581 177.584 -0.005 0.000 1.274 277 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 277 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 278 E N -0.484 119.711 120.200 -0.009 0.000 2.201 278 E HA 0.093 4.443 4.350 0.000 0.000 0.193 278 E C 1.660 178.255 176.600 -0.010 0.000 0.957 278 E CA 1.591 57.988 56.400 -0.004 0.000 0.858 278 E CB -1.154 28.544 29.700 -0.004 0.000 0.816 278 E HN 1.114 nan 8.360 nan 0.000 0.475 279 N N 0.785 119.472 118.700 -0.022 0.000 2.244 279 N HA -0.038 4.702 4.740 0.000 0.000 0.183 279 N C 2.291 177.770 175.510 -0.052 0.000 1.016 279 N CA 2.314 55.343 53.050 -0.035 0.000 0.866 279 N CB -0.814 37.646 38.487 -0.045 0.000 0.980 279 N HN 0.749 nan 8.380 nan 0.000 0.430 280 E N 0.040 120.205 120.200 -0.058 0.000 2.150 280 E HA 0.282 4.632 4.350 0.000 0.000 0.193 280 E C 2.408 179.012 176.600 0.006 0.000 0.985 280 E CA 1.459 57.811 56.400 -0.080 0.000 0.814 280 E CB -0.894 28.770 29.700 -0.061 0.000 0.752 280 E HN 0.956 nan 8.360 nan 0.000 0.466 281 A N 0.767 123.603 122.820 0.027 0.000 1.855 281 A HA 0.229 4.549 4.320 0.000 0.000 0.213 281 A C 2.694 180.317 177.584 0.065 0.000 1.195 281 A CA 2.558 54.630 52.037 0.059 0.000 0.610 281 A CB -0.745 18.277 19.000 0.038 0.000 0.837 281 A HN 0.726 nan 8.150 nan 0.000 0.444 282 K N -0.163 120.260 120.400 0.037 0.000 2.520 282 K HA 0.226 4.546 4.320 0.000 0.000 0.197 282 K C 1.876 178.511 176.600 0.059 0.000 1.043 282 K CA 1.836 58.145 56.287 0.037 0.000 0.944 282 K CB -1.219 31.291 32.500 0.017 0.000 0.770 282 K HN 0.828 nan 8.250 nan 0.000 0.480 283 A N 0.183 123.055 122.820 0.087 0.000 1.871 283 A HA 0.342 4.662 4.320 0.000 0.000 0.211 283 A C 2.897 180.668 177.584 0.311 0.000 1.207 283 A CA 1.596 53.734 52.037 0.168 0.000 0.620 283 A CB -0.839 18.176 19.000 0.026 0.000 0.860 283 A HN 0.736 nan 8.150 nan 0.000 0.450 284 S N 0.265 116.162 115.700 0.328 0.000 2.387 284 S HA -0.068 4.402 4.470 0.000 0.000 0.230 284 S C 2.241 176.890 174.600 0.083 0.000 1.035 284 S CA 2.493 60.811 58.200 0.198 0.000 1.014 284 S CB -0.999 62.291 63.200 0.150 0.000 0.836 284 S HN 0.983 nan 8.310 nan 0.000 0.466 285 S N 0.460 116.207 115.700 0.079 0.000 2.469 285 S HA 0.294 4.764 4.470 0.000 0.000 0.238 285 S C 2.100 176.725 174.600 0.041 0.000 0.998 285 S CA 1.700 59.927 58.200 0.045 0.000 0.957 285 S CB -0.884 62.340 63.200 0.040 0.000 0.764 285 S HN 0.940 nan 8.310 nan 0.000 0.514 286 S N 0.137 115.875 115.700 0.063 0.000 2.607 286 S HA 0.555 5.025 4.470 0.000 0.000 0.224 286 S C 1.080 175.697 174.600 0.029 0.000 0.969 286 S CA 0.481 58.713 58.200 0.054 0.000 0.927 286 S CB -1.208 62.044 63.200 0.087 0.000 0.772 286 S HN 0.959 nan 8.310 nan 0.000 0.533 315 S N 0.926 116.618 115.700 -0.013 0.000 2.402 315 S HA 0.267 4.737 4.470 0.000 0.000 0.229 315 S C 1.677 176.270 174.600 -0.010 0.000 1.021 315 S CA 1.837 60.030 58.200 -0.010 0.000 0.974 315 S CB -1.303 61.891 63.200 -0.009 0.000 0.800 315 S HN 1.840 nan 8.310 nan 0.000 0.484 316 H N 0.900 119.961 119.070 -0.015 0.000 3.025 316 H HA 0.485 5.041 4.556 0.000 0.000 0.365 316 H C 0.848 176.171 175.328 -0.009 0.000 1.204 316 H CA 0.625 56.664 56.048 -0.015 0.000 1.406 316 H CB 0.082 29.829 29.762 -0.026 0.000 1.355 316 H HN 0.499 nan 8.280 nan 0.000 0.610 317 R N 0.055 120.553 120.500 -0.003 0.000 2.893 317 R HA 0.391 4.731 4.340 0.000 0.000 0.245 317 R C 1.774 178.078 176.300 0.007 0.000 1.192 317 R CA -0.571 55.530 56.100 0.002 0.000 1.077 317 R CB 1.057 31.361 30.300 0.006 0.000 1.253 317 R HN 0.742 nan 8.270 nan 0.000 0.505 318 I N 0.826 121.402 120.570 0.010 0.000 2.353 318 I HA -0.260 3.910 4.170 0.000 0.000 0.248 318 I C 2.267 178.398 176.117 0.025 0.000 1.119 318 I CA 1.347 62.657 61.300 0.017 0.000 1.417 318 I CB -0.214 37.795 38.000 0.015 0.000 1.078 318 I HN 0.630 nan 8.210 nan 0.000 0.421 319 S N 0.684 116.397 115.700 0.021 0.000 2.374 319 S HA -0.284 4.186 4.470 0.000 0.000 0.227 319 S C 1.504 176.126 174.600 0.037 0.000 1.037 319 S CA 1.937 60.152 58.200 0.025 0.000 1.024 319 S CB -0.756 62.455 63.200 0.018 0.000 0.861 319 S HN 0.388 nan 8.310 nan 0.000 0.456 320 D N 1.257 121.677 120.400 0.033 0.000 2.218 320 D HA 0.014 4.654 4.640 0.000 0.000 0.204 320 D C 1.806 178.158 176.300 0.086 0.000 0.976 320 D CA 0.872 54.899 54.000 0.045 0.000 0.853 320 D CB -0.186 40.623 40.800 0.016 0.000 0.939 320 D HN 0.347 nan 8.370 nan 0.000 0.481 321 I N 0.068 120.685 120.570 0.078 0.000 2.193 321 I HA -0.115 4.055 4.170 0.000 0.000 0.240 321 I C 2.309 178.507 176.117 0.135 0.000 1.084 321 I CA 0.713 62.090 61.300 0.128 0.000 1.365 321 I CB -0.745 37.305 38.000 0.083 0.000 1.064 321 I HN -0.049 nan 8.210 nan 0.000 0.410 322 R N 1.053 121.601 120.500 0.079 0.000 2.170 322 R HA -0.125 4.215 4.340 0.000 0.000 0.242 322 R C 2.028 178.360 176.300 0.053 0.000 1.145 322 R CA 1.368 57.501 56.100 0.054 0.000 0.984 322 R CB -0.273 30.048 30.300 0.035 0.000 0.869 322 R HN 0.355 nan 8.270 nan 0.000 0.455 323 L N -1.398 119.871 121.223 0.077 0.000 2.408 323 L HA 0.079 4.419 4.340 0.000 0.000 0.215 323 L C 1.666 178.594 176.870 0.097 0.000 1.081 323 L CA 0.088 54.969 54.840 0.068 0.000 0.840 323 L CB -0.263 41.834 42.059 0.064 0.000 1.002 323 L HN 0.187 nan 8.230 nan 0.000 0.468 324 F N 0.771 120.721 119.950 -0.000 0.000 2.186 324 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 324 F C 2.207 178.007 175.800 -0.000 0.000 1.090 324 F CA 1.192 59.192 58.000 -0.000 0.000 1.307 324 F CB -0.088 38.912 39.000 -0.000 0.000 1.019 324 F HN -0.077 nan 8.300 nan 0.000 0.489 325 I N 0.404 120.889 120.570 -0.142 0.000 2.614 325 I HA -0.066 4.104 4.170 0.000 0.000 0.258 325 I C 0.727 176.729 176.117 -0.191 0.000 1.189 325 I CA 0.580 61.743 61.300 -0.228 0.000 1.462 325 I CB -0.650 37.318 38.000 -0.053 0.000 1.092 325 I HN -0.170 nan 8.210 nan 0.000 0.442 326 V N 0.000 119.841 119.914 -0.121 0.000 0.000 326 V HA 0.000 4.120 4.120 0.000 0.000 0.000 326 V CA 0.000 62.249 62.300 -0.085 0.000 0.000 326 V CB 0.000 31.801 31.823 -0.037 0.000 0.000 326 V HN 0.000 nan 8.190 nan 0.000 0.000