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 2rfd_1_D DATA FIRST_RESID 346 DATA SEQUENCE MPPTQSFAPD PKYVS 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 346 M HA 0.000 nan 4.480 nan 0.000 0.227 346 M C 0.000 176.304 176.300 0.006 0.000 1.140 346 M CA 0.000 55.303 55.300 0.004 0.000 0.988 346 M CB 0.000 32.604 32.600 0.007 0.000 1.302 347 P HA 0.263 nan 4.420 nan 0.000 0.273 347 P C -2.154 175.154 177.300 0.012 0.000 1.252 347 P CA -0.487 62.618 63.100 0.008 0.000 0.809 347 P CB -0.180 31.524 31.700 0.006 0.000 1.017 348 P HA 0.022 nan 4.420 nan 0.000 0.221 348 P C 0.411 177.725 177.300 0.023 0.000 1.155 348 P CA 0.894 64.003 63.100 0.016 0.000 0.812 348 P CB 0.437 32.145 31.700 0.014 0.000 0.801 349 T N -0.882 113.689 114.554 0.028 0.000 2.864 349 T HA 0.348 4.698 4.350 0.000 0.000 0.299 349 T C -1.738 172.993 174.700 0.053 0.000 1.166 349 T CA -0.462 61.664 62.100 0.044 0.000 1.007 349 T CB 2.395 71.289 68.868 0.043 0.000 1.219 349 T HN -0.117 nan 8.240 nan 0.000 0.506 350 Q N 1.400 121.256 119.800 0.093 0.000 2.340 350 Q HA 0.616 4.956 4.340 0.000 0.000 0.268 350 Q C -0.776 175.324 176.000 0.166 0.000 1.031 350 Q CA -0.693 55.167 55.803 0.095 0.000 0.804 350 Q CB 1.473 30.290 28.738 0.131 0.000 1.286 350 Q HN 0.721 nan 8.270 nan 0.000 0.448 351 S N 2.753 118.493 115.700 0.065 0.000 2.554 351 S HA 0.458 4.928 4.470 0.000 0.000 0.278 351 S C -0.481 174.145 174.600 0.043 0.000 1.242 351 S CA -0.409 57.857 58.200 0.110 0.000 1.051 351 S CB 0.503 63.727 63.200 0.040 0.000 0.986 351 S HN 0.593 nan 8.310 nan 0.000 0.502 352 F N 1.530 121.442 119.950 -0.064 0.000 2.850 352 F HA 0.508 5.035 4.527 0.000 0.000 0.329 352 F C 0.949 176.737 175.800 -0.021 0.000 1.182 352 F CA -0.525 57.413 58.000 -0.104 0.000 1.270 352 F CB 0.097 38.931 39.000 -0.277 0.000 0.979 352 F HN 0.837 nan 8.300 nan 0.000 0.506 353 A N 1.315 124.202 122.820 0.113 0.000 2.316 353 A HA 0.676 4.996 4.320 0.000 0.000 0.284 353 A C -1.680 175.933 177.584 0.049 0.000 1.115 353 A CA -0.866 51.227 52.037 0.093 0.000 0.812 353 A CB -0.141 18.900 19.000 0.070 0.000 1.064 353 A HN 0.163 nan 8.150 nan 0.000 0.489 354 P HA 0.187 nan 4.420 nan 0.000 0.215 354 P C -1.041 176.320 177.300 0.102 0.000 1.872 354 P CA -0.209 62.935 63.100 0.074 0.000 0.996 354 P CB 0.187 31.916 31.700 0.048 0.000 1.772 355 D N 2.243 122.738 120.400 0.158 0.000 2.342 355 D HA 0.064 4.704 4.640 0.000 0.000 0.260 355 D C -1.366 175.055 176.300 0.201 0.000 1.278 355 D CA -1.866 52.260 54.000 0.210 0.000 0.910 355 D CB 1.406 42.412 40.800 0.343 0.000 1.079 355 D HN 0.042 nan 8.370 nan 0.000 0.496 356 P HA -0.186 nan 4.420 nan 0.000 0.218 356 P C 0.612 177.912 177.300 -0.001 0.000 1.147 356 P CA 1.476 64.607 63.100 0.053 0.000 0.827 356 P CB 0.242 31.961 31.700 0.033 0.000 0.778 357 K N -2.779 117.606 120.400 -0.025 0.000 2.486 357 K HA -0.026 4.294 4.320 0.000 0.000 0.194 357 K C 0.866 177.089 176.600 -0.629 0.000 1.033 357 K CA 0.934 57.048 56.287 -0.289 0.000 1.004 357 K CB -0.168 32.134 32.500 -0.330 0.000 0.798 357 K HN 0.326 nan 8.250 nan 0.000 0.495 358 Y N -0.947 119.356 120.300 0.005 0.000 2.425 358 Y HA 0.178 4.728 4.550 0.000 0.000 0.261 358 Y C 0.325 176.227 175.900 0.004 0.000 1.084 358 Y CA -0.626 57.464 58.100 -0.017 0.000 1.248 358 Y CB 1.022 39.469 38.460 -0.022 0.000 1.270 358 Y HN -0.291 nan 8.280 nan 0.000 0.524 359 V N 0.284 120.270 119.914 0.120 0.000 2.481 359 V HA 0.402 4.522 4.120 0.000 0.000 0.286 359 V C 0.284 176.397 176.094 0.032 0.000 1.042 359 V CA -0.549 61.800 62.300 0.081 0.000 0.928 359 V CB 1.634 33.508 31.823 0.085 0.000 0.986 359 V HN 0.139 nan 8.190 nan 0.000 0.462 360 S N 0.000 115.715 115.700 0.025 0.000 0.000 360 S HA 0.000 4.470 4.470 0.000 0.000 0.000 360 S CA 0.000 58.205 58.200 0.008 0.000 0.000 360 S CB 0.000 63.203 63.200 0.004 0.000 0.000 360 S HN 0.000 nan 8.310 nan 0.000 0.000