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 1k22_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.271 176.300 -0.048 0.000 2.045 55 D CA 0.000 54.017 54.000 0.028 0.000 0.868 55 D CB 0.000 40.764 40.800 -0.061 0.000 0.688 56 F N 2.402 122.352 119.950 -0.000 0.000 2.404 56 F HA 0.318 4.845 4.527 -0.000 0.000 0.345 56 F C 1.215 177.015 175.800 -0.000 0.000 1.110 56 F CA -0.705 57.295 58.000 -0.000 0.000 1.130 56 F CB 1.334 40.334 39.000 -0.000 0.000 1.129 56 F HN -0.114 nan 8.300 nan 0.000 0.500 57 E N 2.256 122.533 120.200 0.128 0.000 2.414 57 E HA -0.022 4.326 4.350 -0.002 0.000 0.263 57 E C -0.267 176.394 176.600 0.102 0.000 1.000 57 E CA -0.563 55.886 56.400 0.082 0.000 0.914 57 E CB 0.633 30.359 29.700 0.044 0.000 0.948 57 E HN 0.565 nan 8.360 nan 0.000 0.444 58 E N 3.569 123.809 120.200 0.068 0.000 2.415 58 E HA 0.082 4.430 4.350 -0.002 0.000 0.262 58 E C -0.367 176.260 176.600 0.045 0.000 1.038 58 E CA 0.084 56.516 56.400 0.053 0.000 0.921 58 E CB 0.382 30.103 29.700 0.035 0.000 0.950 58 E HN 0.456 nan 8.360 nan 0.000 0.438 59 I N 0.476 121.067 120.570 0.036 0.000 2.707 59 I HA 0.611 4.780 4.170 -0.002 0.000 0.309 59 I C -2.035 174.093 176.117 0.018 0.000 1.001 59 I CA -2.831 58.486 61.300 0.028 0.000 1.129 59 I CB 1.334 39.349 38.000 0.024 0.000 1.308 59 I HN 0.343 nan 8.210 nan 0.000 0.466 60 P HA 0.098 nan 4.420 nan 0.000 0.264 60 P C 0.680 177.985 177.300 0.007 0.000 1.183 60 P CA 0.496 63.602 63.100 0.010 0.000 0.763 60 P CB 0.639 32.344 31.700 0.009 0.000 0.807 61 E N 2.678 122.881 120.200 0.006 0.000 2.267 61 E HA -0.186 4.162 4.350 -0.002 0.000 0.197 61 E C 0.863 177.464 176.600 0.002 0.000 0.998 61 E CA 1.325 57.727 56.400 0.003 0.000 0.830 61 E CB -0.918 nan 29.700 nan 0.000 0.751 61 E HN 0.803 nan 8.360 nan 0.000 0.491 64 L N 0.000 121.220 121.223 -0.004 0.000 2.949 64 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 64 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 64 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502