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 3n96_1_E DATA FIRST_RESID 26 DATA SEQUENCE SQRERAEQNR IIFDSV 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.599 174.600 -0.002 0.000 1.055 26 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 26 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 27 Q N 1.675 121.476 119.800 0.001 0.000 2.124 27 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 27 Q C 1.578 177.582 176.000 0.007 0.000 0.977 27 Q CA 1.131 56.937 55.803 0.005 0.000 0.850 27 Q CB -0.286 28.456 28.738 0.006 0.000 0.901 27 Q HN 0.472 nan 8.270 nan 0.000 0.429 28 R N 0.887 121.390 120.500 0.006 0.000 2.275 28 R HA 0.023 4.363 4.340 -0.000 0.000 0.199 28 R C 1.186 177.489 176.300 0.005 0.000 0.989 28 R CA 0.700 56.805 56.100 0.008 0.000 1.016 28 R CB 0.035 30.339 30.300 0.007 0.000 0.918 28 R HN 0.485 nan 8.270 nan 0.000 0.473 29 E N 0.121 120.321 120.200 0.000 0.000 2.162 29 E HA 0.133 4.483 4.350 -0.000 0.000 0.193 29 E C 1.964 178.557 176.600 -0.012 0.000 0.953 29 E CA -0.218 56.179 56.400 -0.005 0.000 0.849 29 E CB 0.117 29.813 29.700 -0.006 0.000 0.810 29 E HN -0.017 nan 8.360 nan 0.000 0.470 30 R N 0.879 121.371 120.500 -0.014 0.000 2.105 30 R HA -0.047 4.293 4.340 -0.000 0.000 0.239 30 R C 2.181 178.462 176.300 -0.032 0.000 1.135 30 R CA 1.246 57.330 56.100 -0.026 0.000 0.967 30 R CB -0.431 29.855 30.300 -0.023 0.000 0.861 30 R HN 0.164 nan 8.270 nan 0.000 0.442 31 A N 0.641 123.456 122.820 -0.009 0.000 1.972 31 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 31 A C 2.011 179.598 177.584 0.005 0.000 1.169 31 A CA 1.375 53.418 52.037 0.010 0.000 0.635 31 A CB -0.325 18.697 19.000 0.036 0.000 0.810 31 A HN 0.374 nan 8.150 nan 0.000 0.446 32 E N -0.821 119.378 120.200 -0.003 0.000 2.152 32 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 32 E C 2.170 178.756 176.600 -0.023 0.000 0.983 32 E CA 1.064 57.463 56.400 -0.002 0.000 0.818 32 E CB -0.058 29.641 29.700 -0.001 0.000 0.758 32 E HN 0.820 nan 8.360 nan 0.000 0.467 33 Q N 0.232 120.004 119.800 -0.047 0.000 2.096 33 Q HA -0.133 4.207 4.340 -0.000 0.000 0.197 33 Q C 1.680 177.597 176.000 -0.138 0.000 0.964 33 Q CA 1.212 56.971 55.803 -0.073 0.000 0.838 33 Q CB 0.100 28.797 28.738 -0.069 0.000 0.906 33 Q HN 0.163 nan 8.270 nan 0.000 0.444 34 N N 0.989 119.572 118.700 -0.195 0.000 2.137 34 N HA -0.217 4.523 4.740 -0.000 0.000 0.190 34 N C 1.621 176.826 175.510 -0.509 0.000 1.017 34 N CA 1.407 54.186 53.050 -0.452 0.000 0.859 34 N CB -0.417 37.809 38.487 -0.435 0.000 1.002 34 N HN 0.272 nan 8.380 nan 0.000 0.428 35 R N 0.660 121.101 120.500 -0.098 0.000 2.103 35 R HA -0.048 4.292 4.340 -0.000 0.000 0.242 35 R C 2.092 178.425 176.300 0.056 0.000 1.142 35 R CA 1.126 57.295 56.100 0.114 0.000 0.960 35 R CB -0.254 30.109 30.300 0.104 0.000 0.858 35 R HN 0.211 nan 8.270 nan 0.000 0.439 36 I N 0.273 120.827 120.570 -0.026 0.000 2.179 36 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 36 I C 2.202 178.300 176.117 -0.032 0.000 1.088 36 I CA 1.340 62.629 61.300 -0.019 0.000 1.357 36 I CB -0.234 37.746 38.000 -0.033 0.000 1.051 36 I HN 0.204 nan 8.210 nan 0.000 0.409 37 I N 0.121 120.618 120.570 -0.121 0.000 2.127 37 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 37 I C 2.476 178.574 176.117 -0.032 0.000 1.075 37 I CA 1.573 62.793 61.300 -0.132 0.000 1.334 37 I CB -0.566 37.281 38.000 -0.255 0.000 1.040 37 I HN 0.077 nan 8.210 nan 0.000 0.405 38 F N 1.475 121.425 119.950 -0.000 0.000 2.091 38 F HA -0.267 4.260 4.527 -0.000 0.000 0.299 38 F C 2.311 178.111 175.800 -0.000 0.000 1.103 38 F CA 1.467 59.467 58.000 -0.000 0.000 1.228 38 F CB -1.274 37.726 39.000 -0.000 0.000 0.984 38 F HN 0.135 nan 8.300 nan 0.000 0.477 39 D N -0.857 119.657 120.400 0.190 0.000 2.182 39 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 39 D C 2.460 178.802 176.300 0.070 0.000 0.986 39 D CA 1.416 55.478 54.000 0.104 0.000 0.847 39 D CB -0.432 40.410 40.800 0.071 0.000 0.942 39 D HN 0.176 nan 8.370 nan 0.000 0.467 40 S N -0.691 115.046 115.700 0.060 0.000 2.348 40 S HA -0.007 4.463 4.470 -0.000 0.000 0.219 40 S C 1.135 175.763 174.600 0.046 0.000 1.033 40 S CA 0.142 58.365 58.200 0.039 0.000 0.974 40 S CB -0.097 63.115 63.200 0.020 0.000 0.868 40 S HN -0.066 nan 8.310 nan 0.000 0.459 41 V N 0.000 119.953 119.914 0.065 0.000 2.409 41 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 41 V CA 0.000 62.339 62.300 0.065 0.000 1.235 41 V CB 0.000 31.880 31.823 0.094 0.000 1.184 41 V HN 0.000 nan 8.190 nan 0.000 0.556