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 3b71_1_E DATA FIRST_RESID 406 DATA SEQUENCE RMSQIKRLLS E 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 406 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 406 R C 0.000 176.300 176.300 -0.000 0.000 0.893 406 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 406 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 407 M N 1.502 121.102 119.600 -0.000 0.000 2.190 407 M HA -0.275 4.205 4.480 -0.000 0.000 0.252 407 M C 2.337 178.637 176.300 -0.000 0.000 1.076 407 M CA 3.230 58.530 55.300 -0.000 0.000 1.079 407 M CB -0.658 31.942 32.600 -0.000 0.000 1.303 407 M HN 0.703 8.993 8.290 -0.000 0.000 0.412 408 S N -0.845 114.855 115.700 -0.000 0.000 2.344 408 S HA -0.203 4.267 4.470 -0.000 0.000 0.217 408 S C 1.853 176.453 174.600 -0.000 0.000 1.033 408 S CA 1.662 59.862 58.200 -0.000 0.000 1.017 408 S CB -0.242 62.958 63.200 -0.000 0.000 0.941 408 S HN 0.521 8.831 8.310 -0.000 0.000 0.430 409 Q N 0.395 120.195 119.800 -0.000 0.000 2.061 409 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 409 Q C 2.220 178.220 176.000 -0.000 0.000 0.984 409 Q CA 1.836 57.639 55.803 -0.000 0.000 0.846 409 Q CB -0.410 28.328 28.738 -0.000 0.000 0.902 409 Q HN 0.703 8.973 8.270 -0.000 0.000 0.421 410 I N 0.869 121.439 120.570 -0.000 0.000 2.091 410 I HA -0.420 3.750 4.170 -0.000 0.000 0.240 410 I C 1.769 177.886 176.117 -0.000 0.000 1.046 410 I CA 1.812 63.112 61.300 -0.000 0.000 1.306 410 I CB -0.018 37.982 38.000 -0.000 0.000 1.018 410 I HN 0.112 8.322 8.210 -0.000 0.000 0.404 411 K N -0.026 120.374 120.400 -0.000 0.000 2.280 411 K HA -0.171 4.149 4.320 -0.000 0.000 0.202 411 K C 2.212 178.812 176.600 -0.000 0.000 1.047 411 K CA 1.291 57.578 56.287 -0.000 0.000 0.942 411 K CB -0.055 32.445 32.500 -0.000 0.000 0.739 411 K HN 0.367 8.617 8.250 -0.000 0.000 0.457 412 R N 0.002 120.502 120.500 -0.000 0.000 2.057 412 R HA -0.010 4.330 4.340 -0.000 0.000 0.224 412 R C 2.122 178.422 176.300 -0.000 0.000 1.136 412 R CA 0.650 56.750 56.100 -0.000 0.000 0.968 412 R CB -0.391 29.909 30.300 -0.000 0.000 0.863 412 R HN 0.050 8.320 8.270 -0.000 0.000 0.433 413 L N 1.206 122.429 121.223 -0.000 0.000 2.064 413 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 413 L C 1.508 178.378 176.870 -0.000 0.000 1.077 413 L CA 1.878 56.718 54.840 -0.000 0.000 0.766 413 L CB -0.412 41.647 42.059 -0.000 0.000 0.890 413 L HN 0.177 8.407 8.230 -0.000 0.000 0.435 414 L N -1.263 119.960 121.223 -0.000 0.000 2.051 414 L HA -0.073 4.267 4.340 -0.000 0.000 0.202 414 L C 2.631 179.501 176.870 -0.000 0.000 1.097 414 L CA 1.155 55.995 54.840 -0.000 0.000 0.762 414 L CB -1.032 41.027 42.059 -0.000 0.000 0.913 414 L HN 0.399 8.629 8.230 -0.000 0.000 0.447 415 S N -1.047 114.653 115.700 -0.000 0.000 2.441 415 S HA -0.194 4.276 4.470 -0.000 0.000 0.242 415 S C 0.914 175.514 174.600 -0.000 0.000 1.018 415 S CA 1.145 59.345 58.200 -0.000 0.000 0.988 415 S CB -0.413 62.787 63.200 -0.000 0.000 0.778 415 S HN 0.490 8.800 8.310 -0.000 0.000 0.498 416 E N 0.000 120.200 120.200 -0.000 0.000 0.000 416 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 416 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 416 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 416 E HN 0.000 8.360 8.360 -0.000 0.000 0.000