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 1p4l_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 0.000 174.582 174.600 -0.031 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 2 I N 4.561 125.121 120.570 -0.018 0.000 2.996 2 I HA 0.046 4.216 4.170 0.000 0.000 0.311 2 I C 0.842 176.876 176.117 -0.138 0.000 1.219 2 I CA 0.436 61.712 61.300 -0.040 0.000 1.452 2 I CB 0.326 38.344 38.000 0.029 0.000 1.319 2 I HN 0.771 nan 8.210 nan 0.000 0.564 3 I N 7.701 128.120 120.570 -0.250 0.000 3.246 3 I HA -0.017 4.153 4.170 0.000 0.000 0.280 3 I C -0.047 175.750 176.117 -0.533 0.000 1.239 3 I CA -0.431 60.661 61.300 -0.347 0.000 1.336 3 I CB 0.395 38.162 38.000 -0.387 0.000 1.383 3 I HN 0.739 nan 8.210 nan 0.000 0.617 4 N N 4.736 123.196 118.700 -0.401 0.000 2.425 4 N HA 0.205 4.945 4.740 0.000 0.000 0.268 4 N C -1.403 173.901 175.510 -0.344 0.000 0.991 4 N CA -0.421 52.441 53.050 -0.312 0.000 0.931 4 N CB 0.979 39.392 38.487 -0.122 0.000 1.130 4 N HN 0.340 nan 8.380 nan 0.000 0.493 5 F N 0.534 120.484 119.950 -0.000 0.000 2.495 5 F HA 0.120 4.647 4.527 -0.000 0.000 0.365 5 F C 1.299 177.099 175.800 -0.000 0.000 1.090 5 F CA -0.337 57.663 58.000 -0.000 0.000 1.235 5 F CB 0.508 39.508 39.000 -0.000 0.000 1.119 5 F HN 0.467 nan 8.300 nan 0.000 0.562 6 E N 3.307 123.609 120.200 0.171 0.000 2.313 6 E HA 0.197 4.547 4.350 0.000 0.000 0.276 6 E C -0.681 175.980 176.600 0.102 0.000 1.031 6 E CA -0.528 55.932 56.400 0.099 0.000 0.857 6 E CB 0.623 30.363 29.700 0.065 0.000 1.040 6 E HN 0.386 nan 8.360 nan 0.000 0.408 7 K N 2.955 123.395 120.400 0.067 0.000 2.355 7 K HA 0.151 4.471 4.320 0.000 0.000 0.270 7 K C 0.128 176.750 176.600 0.037 0.000 1.003 7 K CA -0.176 56.140 56.287 0.048 0.000 0.957 7 K CB 0.462 32.982 32.500 0.033 0.000 0.939 7 K HN 0.454 nan 8.250 nan 0.000 0.482 8 L N 0.000 121.238 121.223 0.024 0.000 2.949 8 L HA 0.000 4.340 4.340 0.000 0.000 0.249 8 L CA 0.000 54.849 54.840 0.015 0.000 0.813 8 L CB 0.000 42.061 42.059 0.003 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502