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 1rjy_1_Q DATA FIRST_RESID 1 DATA SEQUENCE SSIEFARL 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 0.000 174.571 174.600 -0.049 0.000 1.055 1 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 1 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 2 S N 2.739 118.400 115.700 -0.066 0.000 2.655 2 S HA 0.746 5.216 4.470 0.000 0.000 0.265 2 S C 0.133 174.628 174.600 -0.175 0.000 1.240 2 S CA -0.846 57.287 58.200 -0.112 0.000 0.986 2 S CB 0.561 63.695 63.200 -0.111 0.000 0.985 2 S HN 1.007 nan 8.310 nan 0.000 0.562 3 I N 0.068 120.458 120.570 -0.300 0.000 2.607 3 I HA 0.363 4.533 4.170 0.000 0.000 0.305 3 I C 0.047 175.844 176.117 -0.534 0.000 0.995 3 I CA -0.809 60.289 61.300 -0.337 0.000 1.148 3 I CB 1.629 39.453 38.000 -0.292 0.000 1.323 3 I HN 0.869 nan 8.210 nan 0.000 0.461 4 E N 5.286 125.283 120.200 -0.337 0.000 2.223 4 E HA 0.187 4.537 4.350 0.000 0.000 0.282 4 E C -1.383 175.059 176.600 -0.264 0.000 1.046 4 E CA -0.514 55.722 56.400 -0.273 0.000 0.857 4 E CB 0.620 30.251 29.700 -0.114 0.000 1.055 4 E HN 0.313 nan 8.360 nan 0.000 0.409 5 F N 2.337 122.287 119.950 -0.000 0.000 2.418 5 F HA 0.321 4.848 4.527 -0.000 0.000 0.341 5 F C 0.970 176.770 175.800 -0.000 0.000 1.120 5 F CA -0.360 57.639 58.000 -0.000 0.000 1.232 5 F CB 0.877 39.877 39.000 -0.000 0.000 1.175 5 F HN 0.476 nan 8.300 nan 0.000 0.569 6 A N 3.591 126.541 122.820 0.217 0.000 2.257 6 A HA 0.678 4.998 4.320 0.000 0.000 0.289 6 A C 0.116 177.761 177.584 0.102 0.000 1.095 6 A CA -0.773 51.333 52.037 0.115 0.000 0.836 6 A CB 0.568 19.616 19.000 0.081 0.000 1.111 6 A HN 0.806 nan 8.150 nan 0.000 0.497 7 R N -0.052 120.484 120.500 0.060 0.000 2.457 7 R HA 0.504 4.844 4.340 0.000 0.000 0.284 7 R C -0.381 175.932 176.300 0.021 0.000 1.024 7 R CA -0.478 55.644 56.100 0.037 0.000 1.025 7 R CB 0.739 31.056 30.300 0.029 0.000 1.063 7 R HN 0.648 nan 8.270 nan 0.000 0.493 8 L N 0.000 121.225 121.223 0.004 0.000 2.949 8 L HA 0.000 4.340 4.340 0.000 0.000 0.249 8 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 8 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502