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 2jt9_1_B DATA FIRST_RESID 8 DATA SEQUENCE RQIKIXFQNR RXKXKK 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 8 R HA 0.000 4.358 4.340 0.030 0.000 0.208 8 R C 0.000 176.316 176.300 0.027 0.000 0.893 8 R CA 0.000 56.117 56.100 0.028 0.000 0.921 8 R CB 0.000 30.312 30.300 0.019 0.000 0.687 9 Q N 1.474 121.291 119.800 0.028 0.000 1.969 9 Q HA -0.113 4.237 4.340 0.017 0.000 0.198 9 Q C 1.073 177.088 176.000 0.026 0.000 0.978 9 Q CA 2.288 58.105 55.803 0.022 0.000 0.830 9 Q CB -0.105 28.643 28.738 0.016 0.000 0.896 9 Q HN 0.043 8.332 8.270 0.032 0.000 0.431 10 I N 1.572 122.164 120.570 0.037 0.000 2.882 10 I HA -0.144 4.045 4.170 0.031 0.000 0.276 10 I C -0.699 175.455 176.117 0.061 0.000 1.096 10 I CA -0.302 61.026 61.300 0.046 0.000 1.872 10 I CB -1.642 36.389 38.000 0.052 0.000 1.383 10 I HN -0.047 8.188 8.210 0.041 0.000 0.758 11 K N 2.871 123.296 120.400 0.042 0.000 3.322 11 K HA -0.049 4.491 4.320 0.043 -0.194 0.291 11 K C -1.132 175.489 176.600 0.035 0.000 1.131 11 K CA 0.079 56.388 56.287 0.037 0.000 1.185 11 K CB -1.604 30.911 32.500 0.025 0.000 1.338 11 K HN 0.718 8.875 8.250 0.033 0.112 0.380 15 Q N -0.258 119.659 119.800 0.195 0.000 2.253 15 Q HA 0.019 4.410 4.340 0.085 0.000 0.210 15 Q C 0.845 176.880 176.000 0.058 0.000 0.907 15 Q CA 0.639 56.502 55.803 0.100 0.000 0.948 15 Q CB -0.108 28.681 28.738 0.085 0.000 1.033 15 Q HN -0.020 8.385 8.270 0.224 0.000 0.471 16 N N -1.398 117.333 118.700 0.051 0.000 2.168 16 N HA 0.023 5.010 4.740 0.022 -0.234 0.216 16 N C -0.867 174.644 175.510 0.001 0.000 1.259 16 N CA -0.660 52.406 53.050 0.027 0.000 0.902 16 N CB 0.845 39.353 38.487 0.036 0.000 1.079 16 N HN -0.202 8.154 8.380 0.066 0.064 0.507 17 R N -0.543 119.944 120.500 -0.023 0.000 3.722 17 R HA -0.449 3.961 4.340 -0.094 -0.126 0.284 17 R C -1.237 175.042 176.300 -0.035 0.000 1.165 17 R CA 1.770 57.839 56.100 -0.053 0.000 0.779 17 R CB -1.040 29.235 30.300 -0.043 0.000 1.179 17 R HN -0.760 7.529 8.270 -0.022 -0.032 0.491 23 K N 0.000 120.191 120.400 -0.349 0.000 2.780 23 K HA 0.000 3.628 4.320 -1.153 0.000 0.191 23 K CA 0.000 55.953 56.287 -0.556 0.000 0.838 23 K CB 0.000 32.308 32.500 -0.319 0.000 1.064 23 K HN 0.000 8.126 8.250 -0.207 0.000 0.543