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 2fts_1_P DATA FIRST_RESID 398 DATA SEQUENCE FSIVGSLPRD FEL 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 398 F HA 0.000 nan 4.527 nan 0.000 0.279 398 F C 0.000 175.806 175.800 0.010 0.000 0.967 398 F CA 0.000 58.006 58.000 0.010 0.000 1.383 398 F CB 0.000 39.005 39.000 0.009 0.000 1.145 399 S N 5.296 120.509 115.700 -0.812 0.000 2.547 399 S HA 0.578 5.048 4.470 0.000 0.000 0.281 399 S C 0.237 174.342 174.600 -0.825 0.000 1.118 399 S CA -0.658 57.185 58.200 -0.594 0.000 0.947 399 S CB 1.245 64.286 63.200 -0.265 0.000 1.053 399 S HN 0.807 nan 8.310 nan 0.000 0.482 400 I N 1.895 122.191 120.570 -0.456 0.000 3.810 400 I HA 0.461 4.631 4.170 0.000 0.000 0.322 400 I C -0.558 175.473 176.117 -0.143 0.000 1.288 400 I CA -0.228 60.923 61.300 -0.248 0.000 1.143 400 I CB 0.132 38.113 38.000 -0.033 0.000 1.012 400 I HN 0.161 nan 8.210 nan 0.000 0.423 401 V N 1.902 121.725 119.914 -0.152 0.000 2.483 401 V HA 0.602 4.722 4.120 0.000 0.000 0.295 401 V C 1.090 177.124 176.094 -0.101 0.000 1.035 401 V CA -0.647 61.596 62.300 -0.095 0.000 0.896 401 V CB 1.270 33.052 31.823 -0.069 0.000 0.986 401 V HN 0.387 nan 8.190 nan 0.000 0.447 402 G N 2.990 111.746 108.800 -0.072 0.000 2.491 402 G HA2 0.389 4.349 3.960 0.000 0.000 0.238 402 G HA3 0.389 4.349 3.960 0.000 0.000 0.238 402 G C 0.268 175.138 174.900 -0.051 0.000 1.277 402 G CA 0.195 45.257 45.100 -0.063 0.000 0.851 402 G HN 0.946 nan 8.290 nan 0.000 0.573 403 S N 0.994 116.669 115.700 -0.043 0.000 2.651 403 S HA 0.638 5.108 4.470 0.000 0.000 0.291 403 S C 0.073 174.666 174.600 -0.012 0.000 1.141 403 S CA -0.933 57.255 58.200 -0.021 0.000 1.027 403 S CB 1.337 64.535 63.200 -0.003 0.000 1.043 403 S HN 0.470 nan 8.310 nan 0.000 0.530 404 L N 1.562 122.787 121.223 0.003 0.000 2.436 404 L HA 0.323 4.663 4.340 0.000 0.000 0.265 404 L C -1.459 175.429 176.870 0.029 0.000 1.168 404 L CA -1.983 52.862 54.840 0.008 0.000 0.815 404 L CB 0.336 42.403 42.059 0.012 0.000 1.109 404 L HN 0.518 nan 8.230 nan 0.000 0.462 405 P HA -0.141 nan 4.420 nan 0.000 0.221 405 P C 1.351 178.722 177.300 0.118 0.000 1.145 405 P CA 0.968 64.097 63.100 0.048 0.000 0.795 405 P CB 0.049 31.758 31.700 0.014 0.000 0.775 406 R N 0.449 120.994 120.500 0.075 0.000 2.075 406 R HA -0.124 4.216 4.340 0.000 0.000 0.232 406 R C 1.459 177.805 176.300 0.077 0.000 1.126 406 R CA 1.676 57.817 56.100 0.067 0.000 0.963 406 R CB -0.683 29.639 30.300 0.036 0.000 0.858 406 R HN 0.041 nan 8.270 nan 0.000 0.435 407 D N -0.066 120.380 120.400 0.077 0.000 2.311 407 D HA -0.183 4.457 4.640 0.000 0.000 0.212 407 D C 1.220 177.591 176.300 0.118 0.000 0.972 407 D CA 0.788 54.831 54.000 0.072 0.000 0.887 407 D CB -0.162 40.672 40.800 0.057 0.000 0.915 407 D HN 0.245 nan 8.370 nan 0.000 0.497 408 F N 2.022 121.967 119.950 -0.009 0.000 2.748 408 F HA -0.028 4.500 4.527 0.000 0.000 0.299 408 F C 2.009 177.806 175.800 -0.005 0.000 1.154 408 F CA 0.343 58.339 58.000 -0.007 0.000 1.446 408 F CB -0.028 38.968 39.000 -0.007 0.000 1.112 408 F HN 0.004 nan 8.300 nan 0.000 0.584 409 E N -0.106 120.072 120.200 -0.036 0.000 2.267 409 E HA -0.131 4.220 4.350 0.000 0.000 0.197 409 E C 0.397 176.902 176.600 -0.159 0.000 0.998 409 E CA 0.953 57.297 56.400 -0.094 0.000 0.830 409 E CB 0.139 29.822 29.700 -0.028 0.000 0.751 409 E HN 0.443 nan 8.360 nan 0.000 0.491 410 L N 0.000 121.126 121.223 -0.161 0.000 0.000 410 L HA 0.000 4.340 4.340 0.000 0.000 0.000 410 L CA 0.000 54.748 54.840 -0.153 0.000 0.000 410 L CB 0.000 42.007 42.059 -0.086 0.000 0.000 410 L HN 0.000 nan 8.230 nan 0.000 0.000