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 3c8k_1_P DATA FIRST_RESID 1 DATA SEQUENCE SIINFEKL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.026 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 2 I N 5.520 126.078 120.570 -0.021 0.000 2.754 2 I HA 0.332 4.502 4.170 0.000 0.000 0.285 2 I C 0.928 176.964 176.117 -0.134 0.000 1.166 2 I CA -0.355 60.919 61.300 -0.044 0.000 1.417 2 I CB 0.475 38.489 38.000 0.023 0.000 1.382 2 I HN 0.822 nan 8.210 nan 0.000 0.588 3 I N 6.986 127.416 120.570 -0.233 0.000 3.381 3 I HA -0.062 4.108 4.170 0.000 0.000 0.275 3 I C -0.046 175.757 176.117 -0.524 0.000 1.252 3 I CA -0.037 61.057 61.300 -0.343 0.000 1.292 3 I CB 0.277 38.048 38.000 -0.383 0.000 1.396 3 I HN 0.719 nan 8.210 nan 0.000 0.637 4 N N 3.321 121.757 118.700 -0.441 0.000 2.361 4 N HA 0.259 4.999 4.740 0.000 0.000 0.302 4 N C -1.558 173.707 175.510 -0.409 0.000 1.074 4 N CA -0.518 52.289 53.050 -0.405 0.000 0.850 4 N CB 1.244 39.645 38.487 -0.143 0.000 1.228 4 N HN 0.313 nan 8.380 nan 0.000 0.491 5 F N 0.296 120.246 119.950 -0.000 0.000 2.396 5 F HA 0.193 4.720 4.527 -0.000 0.000 0.343 5 F C 1.103 176.903 175.800 -0.000 0.000 1.104 5 F CA -0.652 57.348 58.000 -0.000 0.000 1.161 5 F CB 0.905 39.905 39.000 -0.000 0.000 1.146 5 F HN 0.526 nan 8.300 nan 0.000 0.522 6 E N 3.518 123.809 120.200 0.151 0.000 2.259 6 E HA 0.205 4.555 4.350 0.000 0.000 0.281 6 E C -0.765 175.896 176.600 0.101 0.000 1.027 6 E CA -0.592 55.864 56.400 0.092 0.000 0.838 6 E CB 0.616 30.348 29.700 0.053 0.000 1.066 6 E HN 0.420 nan 8.360 nan 0.000 0.401 7 K N 3.508 123.951 120.400 0.071 0.000 2.518 7 K HA 0.069 4.389 4.320 0.000 0.000 0.276 7 K C 0.107 176.731 176.600 0.040 0.000 0.974 7 K CA 0.078 56.396 56.287 0.052 0.000 0.986 7 K CB 0.278 32.799 32.500 0.035 0.000 0.901 7 K HN 0.496 nan 8.250 nan 0.000 0.497 8 L N 0.000 121.239 121.223 0.027 0.000 2.949 8 L HA 0.000 4.340 4.340 0.000 0.000 0.249 8 L CA 0.000 54.851 54.840 0.018 0.000 0.813 8 L CB 0.000 42.063 42.059 0.007 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502