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 2bss_1_C DATA FIRST_RESID 1 DATA SEQUENCE KRWIILGLNK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.642 176.600 0.070 0.000 0.988 1 K CA 0.000 56.314 56.287 0.045 0.000 0.838 1 K CB 0.000 32.526 32.500 0.043 0.000 1.064 2 R N 1.645 122.190 120.500 0.075 0.000 2.707 2 R HA 0.198 4.538 4.340 0.001 0.000 0.270 2 R C -0.439 175.969 176.300 0.180 0.000 1.083 2 R CA -0.241 55.927 56.100 0.113 0.000 1.182 2 R CB 0.408 30.753 30.300 0.076 0.000 1.084 2 R HN 0.516 nan 8.270 nan 0.000 0.528 3 W N 2.105 123.405 121.300 -0.000 0.000 2.578 3 W HA 0.561 5.221 4.660 -0.000 0.000 0.353 3 W C -1.357 175.162 176.519 -0.000 0.000 1.088 3 W CA -0.755 56.590 57.345 -0.000 0.000 1.235 3 W CB 0.969 30.428 29.460 -0.000 0.000 1.362 3 W HN 0.206 nan 8.180 nan 0.000 0.592 4 I N 6.335 126.419 120.570 -0.809 0.000 2.715 4 I HA 0.279 4.450 4.170 0.001 0.000 0.288 4 I C -1.493 174.056 176.117 -0.947 0.000 1.371 4 I CA -0.939 59.848 61.300 -0.855 0.000 1.056 4 I CB 1.829 39.616 38.000 -0.355 0.000 1.339 4 I HN 0.579 nan 8.210 nan 0.000 0.425 5 I N 7.212 127.210 120.570 -0.954 0.000 2.437 5 I HA 0.349 4.519 4.170 0.001 0.000 0.279 5 I C -0.903 175.023 176.117 -0.319 0.000 1.028 5 I CA -0.729 60.248 61.300 -0.537 0.000 1.142 5 I CB 0.901 38.623 38.000 -0.464 0.000 1.266 5 I HN 0.338 nan 8.210 nan 0.000 0.461 6 L N 7.874 128.972 121.223 -0.208 0.000 2.578 6 L HA 0.189 4.529 4.340 0.001 0.000 0.279 6 L C 1.510 178.319 176.870 -0.102 0.000 1.227 6 L CA 1.535 56.293 54.840 -0.137 0.000 0.900 6 L CB -0.042 41.961 42.059 -0.094 0.000 1.144 6 L HN 0.902 nan 8.230 nan 0.000 0.496 7 G N 2.642 111.390 108.800 -0.087 0.000 2.155 7 G HA2 -0.300 3.661 3.960 0.001 0.000 0.257 7 G HA3 -0.300 3.661 3.960 0.001 0.000 0.257 7 G C 0.103 174.971 174.900 -0.053 0.000 0.983 7 G CA 0.117 45.182 45.100 -0.059 0.000 0.676 7 G HN 0.614 nan 8.290 nan 0.000 0.528 8 L N 1.306 122.483 121.223 -0.076 0.000 2.485 8 L HA 0.575 4.915 4.340 0.001 0.000 0.279 8 L C 0.124 176.978 176.870 -0.027 0.000 1.124 8 L CA -0.279 54.532 54.840 -0.049 0.000 0.888 8 L CB -0.317 41.696 42.059 -0.076 0.000 1.217 8 L HN 0.288 nan 8.230 nan 0.000 0.464 9 N N 3.395 122.089 118.700 -0.010 0.000 2.362 9 N HA 0.497 5.237 4.740 0.001 0.000 0.299 9 N C -0.831 174.684 175.510 0.008 0.000 1.170 9 N CA -0.890 52.157 53.050 -0.004 0.000 0.825 9 N CB 1.382 39.864 38.487 -0.007 0.000 1.299 9 N HN 0.483 nan 8.380 nan 0.000 0.502 10 K N 0.000 120.406 120.400 0.010 0.000 2.780 10 K HA 0.000 4.320 4.320 0.001 0.000 0.191 10 K CA 0.000 56.296 56.287 0.015 0.000 0.838 10 K CB 0.000 32.509 32.500 0.015 0.000 1.064 10 K HN 0.000 nan 8.250 nan 0.000 0.543