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 1fll_1_Y DATA FIRST_RESID 246 DATA SEQUENCE KTAAPVQETL HGSQPVTQED G 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 246 K HA 0.000 nan 4.320 nan 0.000 0.191 246 K C 0.000 176.600 176.600 0.001 0.000 0.988 246 K CA 0.000 56.287 56.287 0.001 0.000 0.838 246 K CB 0.000 32.500 32.500 0.000 0.000 1.064 247 T N -0.495 114.060 114.554 0.001 0.000 2.943 247 T HA 0.857 5.207 4.350 0.000 0.000 0.284 247 T C 0.511 175.212 174.700 0.001 0.000 1.015 247 T CA -0.068 62.033 62.100 0.001 0.000 1.042 247 T CB 1.922 70.791 68.868 0.001 0.000 1.055 247 T HN 0.350 nan 8.240 nan 0.000 0.500 248 A N 0.679 123.500 122.820 0.001 0.000 1.958 248 A HA 0.963 5.283 4.320 0.000 0.000 0.185 248 A C 0.540 178.125 177.584 0.001 0.000 1.833 248 A CA 0.697 52.735 52.037 0.001 0.000 1.630 248 A CB -0.394 18.606 19.000 0.001 0.000 1.437 248 A HN 2.033 nan 8.150 nan 0.000 0.732 249 A N -1.527 121.293 122.820 0.001 0.000 5.955 249 A HA 0.237 4.557 4.320 0.000 0.000 0.216 249 A C -1.551 176.034 177.584 0.001 0.000 2.450 249 A CA 0.535 52.573 52.037 0.001 0.000 0.695 249 A CB -2.329 16.672 19.000 0.001 0.000 0.798 249 A HN 1.235 nan 8.150 nan 0.000 0.330 250 P HA 0.745 nan 4.420 nan 0.000 0.285 250 P C 0.109 177.411 177.300 0.002 0.000 1.326 250 P CA 1.455 64.556 63.100 0.002 0.000 0.805 250 P CB -0.038 31.663 31.700 0.002 0.000 2.055 251 V N -2.847 117.069 119.914 0.003 0.000 3.258 251 V HA 0.527 4.647 4.120 0.000 0.000 0.299 251 V C -0.675 175.421 176.094 0.004 0.000 1.376 251 V CA -0.494 61.808 62.300 0.003 0.000 1.063 251 V CB 1.785 33.610 31.823 0.003 0.000 1.103 251 V HN 0.391 nan 8.190 nan 0.000 0.451 252 Q N 0.596 120.399 119.800 0.005 0.000 3.074 252 Q HA 0.699 5.039 4.340 0.000 0.000 0.208 252 Q C -0.362 175.643 176.000 0.008 0.000 1.167 252 Q CA -0.231 55.576 55.803 0.006 0.000 0.323 252 Q CB 0.476 29.218 28.738 0.006 0.000 5.787 252 Q HN 0.860 nan 8.270 nan 0.000 0.307 253 E N -1.429 118.777 120.200 0.010 0.000 2.350 253 E HA 0.367 4.717 4.350 0.000 0.000 0.243 253 E C 0.195 176.803 176.600 0.014 0.000 0.959 253 E CA -0.153 56.255 56.400 0.013 0.000 0.883 253 E CB 0.752 30.462 29.700 0.017 0.000 1.820 253 E HN 0.335 nan 8.360 nan 0.000 0.441 254 T N 0.162 114.727 114.554 0.018 0.000 3.000 254 T HA 0.328 4.678 4.350 0.000 0.000 0.233 254 T C 0.090 174.804 174.700 0.022 0.000 1.036 254 T CA 0.161 62.271 62.100 0.016 0.000 1.333 254 T CB 0.250 69.126 68.868 0.013 0.000 1.048 254 T HN 0.262 nan 8.240 nan 0.000 0.425 255 L N 0.249 121.492 121.223 0.034 0.000 3.940 255 L HA 0.187 4.527 4.340 0.000 0.000 0.220 255 L C -1.784 175.127 176.870 0.067 0.000 1.024 255 L CA -0.548 54.322 54.840 0.051 0.000 1.026 255 L CB 1.025 43.103 42.059 0.032 0.000 1.482 255 L HN 0.634 nan 8.230 nan 0.000 0.390 256 H N 1.472 120.542 119.070 -0.000 0.000 2.511 256 H HA 0.645 5.201 4.556 -0.000 0.000 0.346 256 H C 0.355 175.683 175.328 -0.000 0.000 1.128 256 H CA 1.250 57.298 56.048 -0.000 0.000 1.342 256 H CB 1.849 31.611 29.762 -0.000 0.000 1.470 256 H HN 0.729 nan 8.280 nan 0.000 0.546 257 G N 0.665 109.002 108.800 -0.771 0.000 2.665 257 G HA2 0.172 4.132 3.960 0.000 0.000 0.204 257 G HA3 0.172 4.132 3.960 0.000 0.000 0.204 257 G C 0.179 174.746 174.900 -0.555 0.000 1.883 257 G CA 0.273 45.088 45.100 -0.474 0.000 0.734 257 G HN 0.632 nan 8.290 nan 0.000 0.811 258 S N -1.473 114.022 115.700 -0.341 0.000 2.631 258 S HA 0.202 4.672 4.470 0.000 0.000 0.248 258 S C -0.292 174.249 174.600 -0.099 0.000 0.949 258 S CA -0.033 58.070 58.200 -0.161 0.000 1.470 258 S CB 0.038 63.195 63.200 -0.072 0.000 1.248 258 S HN 0.250 nan 8.310 nan 0.000 0.662 259 Q N 3.307 123.035 119.800 -0.121 0.000 2.267 259 Q HA 0.408 4.748 4.340 0.000 0.000 0.255 259 Q C -2.414 173.559 176.000 -0.044 0.000 0.923 259 Q CA -1.863 53.900 55.803 -0.067 0.000 0.925 259 Q CB 1.085 29.786 28.738 -0.062 0.000 1.195 259 Q HN 0.232 nan 8.270 nan 0.000 0.417 260 P HA 0.024 nan 4.420 nan 0.000 0.238 260 P C -1.013 176.284 177.300 -0.005 0.000 1.729 260 P CA 0.324 63.422 63.100 -0.004 0.000 1.055 260 P CB 0.046 31.745 31.700 -0.000 0.000 1.980 261 V N 1.414 121.324 119.914 -0.006 0.000 3.182 261 V HA 0.507 4.627 4.120 0.000 0.000 0.308 261 V C -0.055 176.041 176.094 0.004 0.000 1.240 261 V CA -0.567 61.730 62.300 -0.004 0.000 1.063 261 V CB 2.450 34.265 31.823 -0.012 0.000 1.076 261 V HN 0.425 nan 8.190 nan 0.000 0.446 262 T N 0.369 114.926 114.554 0.005 0.000 2.868 262 T HA 0.308 4.658 4.350 0.000 0.000 0.292 262 T C -0.070 174.637 174.700 0.012 0.000 1.028 262 T CA -0.144 61.962 62.100 0.010 0.000 1.059 262 T CB 1.009 69.882 68.868 0.008 0.000 0.991 262 T HN 0.772 nan 8.240 nan 0.000 0.531 263 Q N 1.036 120.848 119.800 0.020 0.000 2.916 263 Q HA 0.188 4.528 4.340 0.000 0.000 0.314 263 Q C -0.693 175.317 176.000 0.017 0.000 1.194 263 Q CA -0.197 55.621 55.803 0.024 0.000 1.079 263 Q CB 0.092 28.856 28.738 0.043 0.000 1.322 263 Q HN 0.713 nan 8.270 nan 0.000 0.500 264 E N 1.755 121.962 120.200 0.011 0.000 2.081 264 E HA 0.106 4.456 4.350 0.000 0.000 0.281 264 E C -1.107 175.497 176.600 0.007 0.000 0.986 264 E CA -0.213 56.192 56.400 0.008 0.000 0.796 264 E CB 1.128 30.832 29.700 0.006 0.000 1.085 264 E HN 0.483 nan 8.360 nan 0.000 0.398 265 D N 1.612 122.017 120.400 0.008 0.000 2.466 265 D HA 0.458 5.098 4.640 0.000 0.000 0.262 265 D C 0.087 176.390 176.300 0.005 0.000 1.177 265 D CA -0.335 53.669 54.000 0.007 0.000 1.035 265 D CB 1.047 41.852 40.800 0.008 0.000 1.105 265 D HN 0.377 nan 8.370 nan 0.000 0.551 266 G N 0.000 108.803 108.800 0.004 0.000 5.446 266 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 266 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 266 G CA 0.000 45.102 45.100 0.003 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925