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 1qrn_1_C DATA FIRST_RESID 1 DATA SEQUENCE LLFGYAVYV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.897 176.870 0.044 0.000 1.165 1 L CA 0.000 54.856 54.840 0.027 0.000 0.813 1 L CB 0.000 42.076 42.059 0.029 0.000 0.961 2 L N 3.870 125.115 121.223 0.037 0.000 2.483 2 L HA 0.197 4.537 4.340 0.000 0.000 0.275 2 L C 0.253 177.189 176.870 0.109 0.000 1.220 2 L CA 0.044 54.921 54.840 0.062 0.000 0.833 2 L CB 0.191 42.265 42.059 0.024 0.000 1.102 2 L HN 0.601 nan 8.230 nan 0.000 0.490 3 F N 1.049 120.983 119.950 -0.027 0.000 2.496 3 F HA 0.290 4.817 4.527 -0.000 0.000 0.344 3 F C 1.025 176.779 175.800 -0.078 0.000 1.155 3 F CA -0.499 57.491 58.000 -0.017 0.000 1.302 3 F CB 0.990 39.989 39.000 -0.002 0.000 1.159 3 F HN 0.390 nan 8.300 nan 0.000 0.595 4 G N 3.302 111.699 108.800 -0.672 0.000 3.519 4 G HA2 0.097 4.057 3.960 0.000 0.000 0.269 4 G HA3 0.097 4.057 3.960 0.000 0.000 0.269 4 G C -0.873 173.073 174.900 -1.591 0.000 1.028 4 G CA 0.053 44.611 45.100 -0.903 0.000 0.809 4 G HN 0.578 nan 8.290 nan 0.000 0.521 5 Y N 0.866 120.320 120.300 -1.410 0.000 2.558 5 Y HA 0.560 5.111 4.550 0.000 0.000 0.316 5 Y C 0.713 176.306 175.900 -0.511 0.000 0.967 5 Y CA -1.351 56.253 58.100 -0.828 0.000 1.126 5 Y CB 0.496 38.633 38.460 -0.538 0.000 1.155 5 Y HN 0.190 nan 8.280 nan 0.000 0.628 6 A N 0.873 123.512 122.820 -0.302 0.000 2.425 6 A HA 0.672 4.992 4.320 0.000 0.000 0.249 6 A C -0.297 177.237 177.584 -0.084 0.000 1.084 6 A CA -0.130 51.910 52.037 0.005 0.000 0.781 6 A CB 0.404 19.395 19.000 -0.015 0.000 1.019 6 A HN 0.239 nan 8.150 nan 0.000 0.490 7 V N 2.270 122.170 119.914 -0.022 0.000 2.823 7 V HA 0.318 4.438 4.120 0.000 0.000 0.312 7 V C -0.755 175.309 176.094 -0.051 0.000 1.072 7 V CA -0.707 61.539 62.300 -0.091 0.000 0.937 7 V CB 1.492 33.331 31.823 0.027 0.000 1.013 7 V HN 0.795 nan 8.190 nan 0.000 0.430 8 Y N 2.004 122.329 120.300 0.041 0.000 2.652 8 Y HA 0.281 4.831 4.550 0.000 0.000 0.344 8 Y C 0.871 176.791 175.900 0.033 0.000 1.254 8 Y CA 0.171 58.290 58.100 0.032 0.000 1.480 8 Y CB 0.192 38.666 38.460 0.023 0.000 1.345 8 Y HN 0.554 nan 8.280 nan 0.000 0.617 9 V N 0.000 120.038 119.914 0.207 0.000 2.409 9 V HA 0.000 4.120 4.120 0.000 0.000 0.244 9 V CA 0.000 62.370 62.300 0.117 0.000 1.235 9 V CB 0.000 31.873 31.823 0.084 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556