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 2i5y_1_M DATA FIRST_RESID 2 DATA SEQUENCE NLHFcQLRcK SLGLLGRCAX TXcAc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.605 175.510 0.158 0.000 1.280 2 N CA 0.000 53.144 53.050 0.157 0.000 0.885 2 N CB 0.000 38.631 38.487 0.241 0.000 1.341 3 L N 2.853 124.141 121.223 0.108 0.000 1.978 3 L HA -0.185 4.154 4.340 -0.001 0.000 0.218 3 L C 2.406 179.339 176.870 0.104 0.000 1.075 3 L CA 2.192 57.077 54.840 0.074 0.000 0.767 3 L CB -0.983 41.108 42.059 0.053 0.000 0.890 3 L HN 0.680 nan 8.230 nan 0.000 0.434 4 H N -1.146 117.959 119.070 0.058 0.000 2.252 4 H HA -0.304 4.252 4.556 -0.000 0.000 0.292 4 H C 2.190 177.578 175.328 0.100 0.000 1.082 4 H CA 2.662 58.751 56.048 0.068 0.000 1.229 4 H CB -0.727 29.082 29.762 0.079 0.000 1.353 4 H HN 0.451 nan 8.280 nan 0.000 0.488 5 F N 0.906 121.013 119.950 0.262 0.000 2.216 5 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 5 F C 2.908 178.761 175.800 0.087 0.000 1.085 5 F CA 1.388 59.482 58.000 0.158 0.000 1.326 5 F CB -1.225 37.818 39.000 0.072 0.000 1.027 5 F HN 0.332 nan 8.300 nan 0.000 0.497 6 c N 0.878 119.371 118.600 -0.178 0.000 2.436 6 c HA -0.173 4.397 4.570 -0.001 0.000 0.277 6 c C 2.780 176.737 174.090 -0.223 0.000 1.241 6 c CA 1.652 57.805 56.329 -0.294 0.000 1.721 6 c CB -1.274 41.172 42.510 -0.106 0.000 2.043 6 c HN 0.639 nan 8.230 nan 0.000 0.472 7 Q N -0.015 119.713 119.800 -0.119 0.000 2.061 7 Q HA -0.195 4.145 4.340 -0.001 0.000 0.204 7 Q C 2.273 178.207 176.000 -0.110 0.000 0.984 7 Q CA 1.993 57.732 55.803 -0.106 0.000 0.846 7 Q CB -0.266 28.407 28.738 -0.107 0.000 0.902 7 Q HN 0.705 nan 8.270 nan 0.000 0.421 8 L N -0.127 121.041 121.223 -0.092 0.000 2.017 8 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 8 L C 2.611 179.429 176.870 -0.087 0.000 1.073 8 L CA 1.091 55.902 54.840 -0.048 0.000 0.745 8 L CB -0.366 41.733 42.059 0.067 0.000 0.894 8 L HN 0.140 nan 8.230 nan 0.000 0.432 9 R N -0.063 120.316 120.500 -0.202 0.000 2.070 9 R HA -0.149 4.191 4.340 -0.001 0.000 0.233 9 R C 2.365 178.581 176.300 -0.139 0.000 1.137 9 R CA 2.064 58.040 56.100 -0.207 0.000 0.945 9 R CB -1.177 28.868 30.300 -0.424 0.000 0.845 9 R HN 0.354 nan 8.270 nan 0.000 0.430 10 c N 0.381 118.890 118.600 -0.151 0.000 2.413 10 c HA -0.063 4.507 4.570 -0.001 0.000 0.276 10 c C 2.466 176.515 174.090 -0.069 0.000 1.248 10 c CA 1.090 57.360 56.329 -0.098 0.000 1.742 10 c CB -0.747 41.707 42.510 -0.093 0.000 2.017 10 c HN 0.472 nan 8.230 nan 0.000 0.481 11 K N 2.322 122.681 120.400 -0.069 0.000 2.032 11 K HA -0.136 4.183 4.320 -0.001 0.000 0.209 11 K C 2.082 178.661 176.600 -0.035 0.000 1.048 11 K CA 2.107 58.365 56.287 -0.048 0.000 0.927 11 K CB -0.518 31.953 32.500 -0.049 0.000 0.712 11 K HN 0.584 nan 8.250 nan 0.000 0.441 12 S N -0.427 115.253 115.700 -0.033 0.000 2.641 12 S HA -0.048 4.421 4.470 -0.001 0.000 0.239 12 S C 1.082 175.670 174.600 -0.019 0.000 0.972 12 S CA 0.730 58.919 58.200 -0.018 0.000 0.954 12 S CB -0.355 62.840 63.200 -0.009 0.000 0.767 12 S HN 0.328 nan 8.310 nan 0.000 0.539 13 L N -0.225 120.982 121.223 -0.027 0.000 3.135 13 L HA 0.434 4.773 4.340 -0.001 0.000 0.279 13 L C 1.431 178.287 176.870 -0.022 0.000 1.200 13 L CA 0.096 54.922 54.840 -0.023 0.000 1.016 13 L CB 0.267 42.309 42.059 -0.029 0.000 1.391 13 L HN 0.420 nan 8.230 nan 0.000 0.588 14 G N 1.027 109.813 108.800 -0.023 0.000 2.153 14 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.252 14 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.252 14 G C -0.014 174.871 174.900 -0.024 0.000 0.994 14 G CA 0.409 45.496 45.100 -0.021 0.000 0.698 14 G HN 0.242 nan 8.290 nan 0.000 0.521 15 L N -0.644 120.561 121.223 -0.031 0.000 2.286 15 L HA 0.727 5.067 4.340 -0.001 0.000 0.265 15 L C 0.791 177.638 176.870 -0.039 0.000 1.012 15 L CA -1.386 53.434 54.840 -0.032 0.000 0.818 15 L CB 1.521 43.559 42.059 -0.034 0.000 1.337 15 L HN -0.044 nan 8.230 nan 0.000 0.438 16 L N 0.515 121.716 121.223 -0.037 0.000 2.343 16 L HA 0.599 4.939 4.340 -0.001 0.000 0.275 16 L C 0.334 177.176 176.870 -0.047 0.000 1.056 16 L CA -0.531 54.285 54.840 -0.040 0.000 0.804 16 L CB 1.387 43.427 42.059 -0.032 0.000 1.203 16 L HN 0.637 nan 8.230 nan 0.000 0.440 17 G N 2.055 110.821 108.800 -0.056 0.000 2.379 17 G HA2 0.719 4.679 3.960 -0.001 0.000 0.327 17 G HA3 0.719 4.679 3.960 -0.001 0.000 0.327 17 G C -0.936 173.937 174.900 -0.046 0.000 1.145 17 G CA -0.513 44.549 45.100 -0.062 0.000 0.905 17 G HN 0.768 nan 8.290 nan 0.000 0.466 18 R N 0.473 120.951 120.500 -0.036 0.000 2.680 18 R HA 0.517 4.857 4.340 -0.001 0.000 0.269 18 R C -1.149 175.142 176.300 -0.015 0.000 1.026 18 R CA -0.711 55.376 56.100 -0.022 0.000 0.889 18 R CB 0.507 30.796 30.300 -0.019 0.000 1.241 18 R HN 0.443 nan 8.270 nan 0.000 0.463 19 C N 1.688 120.985 119.300 -0.005 0.000 2.652 19 C HA 0.728 5.187 4.460 -0.001 0.000 0.412 19 C C 0.759 175.750 174.990 0.001 0.000 1.294 19 C CA 0.491 59.511 59.018 0.003 0.000 2.127 19 C CB 0.377 28.124 27.740 0.011 0.000 2.691 19 C HN 0.846 nan 8.230 nan 0.000 0.615 25 A N 4.238 127.040 122.820 -0.029 0.000 2.393 25 A HA 0.896 5.216 4.320 -0.001 0.000 0.306 25 A C -0.229 177.332 177.584 -0.038 0.000 1.050 25 A CA -0.349 51.672 52.037 -0.028 0.000 0.724 25 A CB 1.068 20.057 19.000 -0.017 0.000 1.248 25 A HN 1.247 nan 8.150 nan 0.000 0.424 26 c N 0.000 118.577 118.600 -0.039 0.000 0.000 26 c HA 0.000 4.570 4.570 -0.001 0.000 0.000 26 c CA 0.000 56.304 56.329 -0.042 0.000 0.000 26 c CB 0.000 42.483 42.510 -0.046 0.000 0.000 26 c HN 0.000 nan 8.230 nan 0.000 0.000