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 2cci_1_I DATA FIRST_RESID 69 DATA SEQUENCE ASPRKXXXXX XXXXXXXTLK GRRLVF 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 69 A HA 0.000 nan 4.320 nan 0.000 0.244 69 A C 0.000 177.584 177.584 0.000 0.000 1.274 69 A CA 0.000 52.037 52.037 0.000 0.000 0.836 69 A CB 0.000 19.000 19.000 0.000 0.000 0.831 70 S N 1.364 117.064 115.700 0.000 0.000 2.545 70 S HA 0.624 5.094 4.470 -0.000 0.000 0.275 70 S C -2.068 172.532 174.600 0.000 0.000 1.299 70 S CA -0.654 57.546 58.200 0.000 0.000 1.048 70 S CB 0.045 63.245 63.200 0.000 0.000 0.938 70 S HN 0.532 nan 8.310 nan 0.000 0.496 71 P HA 0.305 nan 4.420 nan 0.000 0.269 71 P C -0.017 177.283 177.300 0.001 0.000 1.215 71 P CA -0.274 62.827 63.100 0.001 0.000 0.780 71 P CB 0.511 32.211 31.700 0.001 0.000 0.898 72 R N 1.403 121.904 120.500 0.001 0.000 3.236 72 R HA 0.663 5.003 4.340 -0.000 0.000 0.234 72 R C -0.211 176.089 176.300 0.001 0.000 1.541 72 R CA -0.688 55.413 56.100 0.001 0.000 1.038 72 R CB 1.150 31.450 30.300 0.001 0.000 1.587 72 R HN 0.437 nan 8.270 nan 0.000 0.515 87 L N 0.686 121.907 121.223 -0.004 0.000 3.521 87 L HA -0.096 4.244 4.340 -0.000 0.000 0.653 87 L C 1.163 178.029 176.870 -0.005 0.000 1.077 87 L CA 0.410 55.247 54.840 -0.005 0.000 1.144 87 L CB -0.707 41.350 42.059 -0.003 0.000 1.447 87 L HN 0.814 nan 8.230 nan 0.000 0.811 88 K N 2.682 123.077 120.400 -0.007 0.000 2.063 88 K HA 0.183 4.503 4.320 -0.000 0.000 0.208 88 K C 1.113 177.708 176.600 -0.008 0.000 1.048 88 K CA 1.202 57.484 56.287 -0.007 0.000 0.928 88 K CB -0.190 32.304 32.500 -0.009 0.000 0.713 88 K HN 1.116 nan 8.250 nan 0.000 0.442 89 G N 1.387 110.181 108.800 -0.010 0.000 2.781 89 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.468 89 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.468 89 G C -0.960 173.930 174.900 -0.016 0.000 1.186 89 G CA -0.752 44.342 45.100 -0.010 0.000 1.220 89 G HN 0.114 nan 8.290 nan 0.000 0.564 90 R N 0.692 121.180 120.500 -0.020 0.000 2.549 90 R HA 0.666 5.006 4.340 -0.000 0.000 0.267 90 R C 1.443 177.720 176.300 -0.038 0.000 1.045 90 R CA -0.911 55.169 56.100 -0.034 0.000 1.115 90 R CB 0.805 31.081 30.300 -0.041 0.000 1.121 90 R HN 0.465 nan 8.270 nan 0.000 0.543 91 R N 2.038 122.503 120.500 -0.059 0.000 2.365 91 R HA 0.195 4.535 4.340 -0.000 0.000 0.223 91 R C -0.405 175.821 176.300 -0.124 0.000 0.899 91 R CA 0.032 56.094 56.100 -0.064 0.000 1.059 91 R CB 0.059 30.327 30.300 -0.054 0.000 1.086 91 R HN 0.632 nan 8.270 nan 0.000 0.522 92 L N 1.761 122.874 121.223 -0.185 0.000 3.121 92 L HA -0.184 4.156 4.340 -0.000 0.000 0.581 92 L C -0.699 175.739 176.870 -0.720 0.000 1.002 92 L CA 0.117 54.729 54.840 -0.380 0.000 1.291 92 L CB -0.997 40.893 42.059 -0.282 0.000 1.409 92 L HN -0.023 nan 8.230 nan 0.000 0.691 93 V N 0.726 120.252 119.914 -0.646 0.000 2.513 93 V HA 0.761 4.881 4.120 -0.000 0.000 0.299 93 V C 0.105 175.827 176.094 -0.621 0.000 1.035 93 V CA -0.761 61.183 62.300 -0.593 0.000 0.889 93 V CB 1.794 33.476 31.823 -0.235 0.000 0.988 93 V HN 0.374 nan 8.190 nan 0.000 0.440 94 F N 0.000 119.950 119.950 -0.000 0.000 2.286 94 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 94 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 94 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 94 F HN 0.000 nan 8.300 nan 0.000 0.574